Catalytic performance of vanadium MIL-47 and linker-substituted variants in the oxidation of cyclohexene: A combined theoretical and experimental approach

Article abstract of DOI:10.1002/cplu.201402007

The epoxidation of cyclohexene has been investigated on a metal-organic framework MIL-47 containing saturated V^+IV sites linked with functionalized terephthalate linkers (MIL-47-X, X=OH, F, Cl, Br, CH₃, NH₂). Experimental catalytic tests have been performed on the MIL-47-X materials to elucidate the effect of linker substitution on the conversion. Notwithstanding the fact that these substituted materials are prone to leaching in the performed catalytic tests, the initial catalytic activity of these materials correlates with the Hammett substituent constants. In general, substituents led to an increased activity relative to the parent MIL-47. To rationalize the experimental findings, first-principles kinetic calculations were performed on periodic models of MIL-47 to determine the most important active sites by creating defect structures in the interior of the crystalline material. In a next step these defect structures were used to propose extended cluster models, which are able to reproduce in an adequate way the direct environment of the active metal site. An alkylperoxo species V ^+VO(OOtBu) was identified as the most abundant and therefore the most active epoxidation site. The structure of the most active site was a starting basis for the construction of extended cluster models including substituents. They were used for quantifying the effect of functionalization of the linkers on the catalytic performance of the heterogeneous catalyst MIL-47-X. Electron-withdrawing as well as electron-donating groups have been considered. The epoxidation activity of the functionalized models has been compared with the measured experimental conversion of cyclohexene. The agreement is fairly good. This combined experimental-theoretical study makes it possible to elucidate the structure of the most active site and to quantify the electronic modulating effects of linker substituents on the catalytic activity. Copyright

Full text of DOI:10.1002/cplu.201402007

Supporting Information
ꢀ
Copyright Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, 2014
Catalytic Performance of Vanadium MIL-47 and Linker-
Substituted Variants in the Oxidation of Cyclohexene: A
Combined Theoretical and Experimental Approach
[
a]
[b]
[b]
[c]
[c]
Matthias Vandichel,* Shyam Biswas, Karen Leus, Joachim Paier, Joachim Sauer,
[a]
[b]
[a]
Toon Verstraelen, Pascal Van Der Voort,* Michel Waroquier,* and
Veronique Van Speybroeck*
[a]
cplu_201402007_sm_miscellaneous_information.pdf

Performance of Vanadium MIL-47 and linker substituted variants as
catalyst for oxidation reactions: a combined theoretical and
experimental approach
Matthias Vandichel, Shyam Biswas, Karen Leus, Joachim Paier, Joachim Sauer,
Toon Verstraelen, Pascal Van Der Voort,Michel Waroquier and Veronique Van
Speybroeck
Table of contents
1
.
Supporting figures ........................................................................................................................... 2
2
.
Conversion profiles of cyclohexene to cyclohexene oxide in an homogeneous catalyst versus
MIL-47-OH. .............................................................................................................................................. 5
3
4
5
6
7
.
.
.
.
.
Kinetic results on the constrained cluster models. ......................................................................... 6
Kinetic results on the constrained periodic models........................................................................ 9
Energy of formation for the substituted MIL-47-X variants.......................................................... 10
Hydrogen bonds in some substituted MIL-47-X active complexes with X=NH and OH............... 11
2
Analysis based on partitioning schemes ....................................................................................... 12
.1. Total charge shift on the substituents (extended hirshfeld) vs the enthalpy barrier ........... 12
.2. Investigation of several population schemes........................................................................ 13
POSCAR-files of all structures and transition states from the periodic calculations (frequency
7
7
8
.
calculations)........................................................................................................................................... 15
8
8
8
.1. Actives sites of type I............................................................................................................. 15
.2. Actives sites of type II............................................................................................................ 27
.3. Internal actives sites (internal defect type A and B) ............................................................. 41
1

1. Supporting figures
Figure S.1: For the determination of the Hammett substituent constants σ = log(K /K ), the
X,i
X,i
H
equilibrium coefficients for deprotonation have to be determined. The σ values used in this paper are
computed with water as solvent.
2

Figure S.2: Arbitrary interactions in both types of periodic slab models before inclusion of vacuum.
Figure S.3. Extended cluster models. Some distances related to the oxygen transfer during either
epoxide formation or radical generation are indicated. Geometry optimization according to
ONIOM(B3LYP/BS1:B3LYP/3-21(g)).
3

Figure S.4. Periodic models, all modeled transition states. Some distances related to the oxygen
transfer during either epoxide formation or radical generation have been indicated. Geometry
optimization according to PBE-D2.
4

2. Conversion profiles of cyclohexene to cyclohexene oxide in an
homogeneous catalyst versus MIL-47-OH.
From experimental point of view it is hard to differentiate between reactions taken place on
heterogeneously active sites or on homogeneously working active sites due to leaching. To illustrate
the difference in catalytic activity of an heterogeneously active site and an homogeneously working
active site due to leaching, the epoxidation reaction of cyclohexene has been experimentally
investigated in a reaction mixture of vanadyl acetylacetonate VO(acac) and OH-functionalized
2
terephthalate linkers, creating in this way some “homogeneous” variant of the heterogeneous MIL-
4
7-OH catalyst. The reaction mixture contains equal amounts of vanadium species and OH
functionalized linkers as in MIL-47-OH. , to mimic as much as possible the reaction solution which is
found after leaching of fractions of the crystalline material. We may expect that their catalytic
activity will behave in a similar way. The conversion plots are shown in Figure S.5 and they reveal that
the homogeneous vanadium centers indeed act as a very efficient homogeneous catalyst, leading to
a higher conversion of cyclohexene, especially during the initial stages of the reaction. The second
graph in Figure S.6, learns that after 5 h the homogeneous and heterogeneous plots are coinciding
with each other. The conversion plots are very clear: the formation of the epoxide product is much
faster for the homogeneous variant and the convergence pattern is reached after 1.5 h, indicating
that there are more active V-species in the homogeneous catalyst compared to the MIL-47-OH.
Figure S.5: Catalytic conversion of cyclohexene to cyclohexene oxide for MIL-47-OH in comparison
with substituted the homogeneous system [VO(acac) + OH-functionalized terephthalate linker].
2
TBHP in decane as oxidant was used with chloroform as solvent.
5

Figure S.6: Catalytic conversion of cyclohexene to cyclohexene oxide for MIL-47-OH in comparison
with substituted the homogeneous system [VO(acac) + OH-functionalized terephthalate linker].
2
TBHP in decane as oxidant was used with chloroform as solvent.
3. Kinetic results on the constrained cluster models.
The results are presented in Tables S.1-S.3.
Table S.1: Kinetic results for the extended cluster calculationsat the B3LYP/6-311+g(d,p) level of
theory. The pre-exponential factor A and activation energy E where obtained via a fitting procedure
a
between 273 and 373 K. Also present aer the apparent kinetic coefficient kfwd,323K; the free energy
barrier ΔGfwd,323K; the zero-point corrected energy barrier ΔE and the electronic energy barrier ΔE.
0K
Afwd
Ea
kfwd,323K
[k ],
ΔGfwd,323K ΔE0K
ΔE
fwd
[
A ]
fwd
(
kJ/mol)
-1.5
9.8
36.9
40.4
38.1
29.5
(kJ/mol) (kJ/mol) (kJ/mol)
3
-1 -1
7
7
7
7
->8 (type I)
->8 (type II)
->9 (type I)
->9 (type II)
2->11 (type I)
2->11 (type II)
2.79E+04
2.25E+03
5.37E+13
8.66E+12
2.97E+01
2.77E+03
4.72E+04 m mol s
40.7
58.7
31.4
39.7
98.6
77.8
-9.2
3.5
34.2
38.5
33.5
22.8
-7.8
3.2
39.6
43.1
30.0
24.3
3
-1 -1
5.76E+01 m mol s
-
-
1
1
5.73E+07
2.55E+06
s
s
3
-1 -1
1
2.03E-05 m mol s
3
-1 -1
1
4.65E-02 m mol s
Afwd
Ea
kfwd,323K
[k ],
fwd
ΔGfwd,323K ΔE0K
ΔE
6

[
A ]
fwd
(
kJ/mol)
(kJ/mol) (kJ/mol) (kJ/mol)
3
-1 -1
8
8
9
->7 (type I)
->7(type II)
->7 (type I)
1.39E+02 157.5
7.50E+01 174.9
5.08E+02 17.3
5.15E+03 16.5
1.21E+04 230.5
4.63E-24 m mol s
213.9
232.9
70.2
150.0
168.2
11.9
154.9
172.0
8.0
3
-1 -1
3.81E-27 m mol s
-
-
1
1
7.94E-01
1.09E+01
s
s
9
->7 (type II)
63.2
10.1
7.7
3
-1 -1
1
1->12 (type I)
6.21E-34 m mol s
274.9
266.1
221.8
207.6
227.2
214.3
3
-1 -1
1
1->12 (type II) 1.37E+03 215.8
1.66E-32 m mol s
Table S.2: Kinetic results for the extended cluster calculations at the PBE0/6-311+g(d,p) level of
theory. The pre-exponential factor A and activation energy E where obtained via a fitting procedure
a
between 273 and 373 K. Also present aer the apparent kinetic coefficient kfwd,323K; the free energy
barrier ΔGfwd,323K; the zero-point corrected energy barrier ΔE and the electronic energy barrier ΔE.
0K
Afwd
Ea
kJ/mol)
kfwd,323K
[k ],
ΔGfwd,323K ΔE0K
ΔE
fwd
[
A ]
fwd
(
(kJ/mol) (kJ/mol) (kJ/mol)
3
-1 -1
7
7
7
7
->8 (type I)
->8 (type II)
->9 (type I)
->9 (type II)
2->11 (type I)
2.79E+04 17.7
2.25E+03 18.6
5.37E+13 56.0
8.66E+12 54.9
2.97E+01 54.4
3.76E+01
2.17E+00
4.64E+04
1.15E+04
4.71E-08 m mol s
6.95E-04
m mol s
59.8
67.5
50.5
54.2
114.9
89.1
9.9
11.3
12.0
58.7
57.6
46.3
35.6
3
-1 -1
m mol s
12.3
53.3
53.0
49.7
34.1
-
-
1
1
s
s
3
-1 -1
1
3
-1 -1
1
2->11 (type II) 2.77E+03 40.8
Afwd Ea
kJ/mol)
m mol s
kfwd,323K
[k ],
ΔGfwd,323K ΔE0K
ΔE
fwd
[
A ]
fwd
(
(kJ/mol) (kJ/mol) (kJ/mol)
3
-1 -1
8->7 (type I)
8->7(type II)
9->7 (type I)
1.39E+02 189.1
7.50E+01 201.4
5.08E+02 12.7
5.15E+03 23.6
1.21E+04 276.2
3.55E-29 m mol s
245.5
259.5
65.6
181.7
194.8
7.3
186.5
198.5
3.4
14.8
272.9
250.1
E
3
-1 -1
1.96 -31
m mol s
-
-
1
1
4.37E+00
7.62E-01
2.57E-41 m mol s
s
s
9
->7 (type II)
70.3
17.2
3
-1 -1
1
1->12 (type I)
320.6
301.9
267.5
243.3
3
-1 -1
1
1->12 (type II) 1.37E+03 251.6
2.70E-38 m mol s
Table S.3: Kinetic results for the extended cluster calculations at the PBE/6-311+g(d,p) level of
theory. The pre-exponential factor A and activation energy E where obtained via a fitting procedure
a
between 273 and 373 K. Also present are the apparent kinetic coefficient kfwd,323K; the free energy
barrier ΔGfwd,323K; the zero-point corrected energy barrier ΔE and the electronic energy barrier ΔE.
0K
Afwd
Ea
kJ/mol)
kfwd,323K
[k ],
ΔGfwd,323K ΔE0K
ΔE
fwd
[
A ]
fwd
(
(kJ/mol) (kJ/mol) (kJ/mol)
3
-1 -1
7
7
7
7
->8 (type I)
->8 (type II)
->9 (type I)
->9 (type II)
2->11 (type I)
2.79E+04 -21.2
2.25E+03 -19.4
5.37E+13 -17.0
8.66E+12 -16.4
2.97E+01 26.1
7.41E+07 m mol s
3.06E+06 m mol s
2.97E+16
3.94E+15
1.78E-03
20.9
29.5
-22.5
-17.1
86.6
44.2
-29.0
-25.7
-19.7
-18.3
21.4
-27.6
-26.0
-14.3
-13.8
17.9
-9.3
3
-1 -1
-
-
1
1
s
s
3
-1 -1
1
m mol s
3
-1 -1
1
2->11 (type II) 2.77E+03 -4.1
1.26E+04 m mol s
-10.8
7

Afwd
Ea
kJ/mol)
kfwd,323K
[k ],
ΔGfwd,323K ΔE0K
ΔE
fwd
[
A ]
fwd
(
(kJ/mol) (kJ/mol) (kJ/mol)
3
-1 -1
8
8
9
->7 (type I)
->7(type II)
->7 (type I)
1.39E+02 133.6
7.50E+01 147.5
5.08E+02 -8.6
5.15E+03 4.3
3.30e-20 m mol s
1.02E-22 m mol s
1.25E+04
1.03E+03
3.67E-32 m mol s
190.0
205.6
44.2
126.2
140.9
-14.1
-2.1
131.1
144.6
-17.9
-4.5
216.2
182.1
3
-1 -1
-
-
1
1
s
s
9
->7 (type II)
50.9
3
-1 -1
1
1->12 (type I)
1.21E+04 219.6
264.0
234.0
210.8
175.4
3
-1 -1
1
1->12 (type II) 1.37E+03 183.7
2.62E-27 m mol s
8

4. Kinetic results on the constrained periodic models.
The results are presented in Tables S.4-S.5.
Table S.4: Kinetic results for the periodic calculations at the PBE0-D2 level of theory (level of theory
of the geometry optimization is PBE-D2) performed on the periodic slab model. The pre-exponential
factor A and activation energy E where obtained via a fitting procedure between 273 and 373 K. Also
a
present are the apparent kinetic coefficient k323K; the free energy barrier ꢀꢁꢂꢃꢂ ; the zero-point
corrected energy barrier ꢄꢁꢅ; the electronic energy barrier ꢄꢁ ; the enthalpy barrier ꢆꢁꢂꢃꢂ and
entropy contribution ꢇꢈꢉ ꢊꢁꢂꢃꢂ
.
ꢀꢁ
ꢄꢁ
ꢄꢁ
ꢆꢁ
ꢇꢈꢉ ꢊꢁ
ꢂꢃꢂ ꢂꢃꢂ
A
Ea
k323K
[k], [A]
ꢂꢃꢂ
ꢅ
(
kJ/mol)
(kJ/mol) (kJ/mol) (kJ/mol) (kJ/mol) (kJ/mol)
3
-1
-1
-1
-1
m mol
7->8 (type I)
-1
51.7
s
3
m mol
7
->8 (type II)
4.79E+03
1.60E+04
5.34E+01
18.9
-13.9
-44.2
4.15E+00
2.74E+06
7.38E+08
-1
65.8
29.8
14.7
11.4
-22.0
-48.5
12.0
-21.7
-24.0
13.5
-19.2
-49.5
52.2
49.0
64.3
s
3
m mol
7
->8 (type A)
->8 (type B)
-1
s
3
m mol
7
-1
s
-
-
1
1
7
->9 (type I)
1.28E+13
1.51E+13
34.5
30.2
3.33E+07
1.99E+08
s
s
32.8
28.0
32.6
28.1
36.2
32.0
31.9
27.5
0.9
0.5
7->9 (type II)
-
-
1
1
7
->9 (type A)
->9 (type B)
s
s
4
.68E+14
51.9
21.3
1.86E+06
1.23E+09
40.6
23.1
45.7
19.8
44.3
22.9
49.2
18.7
-8.7
4.5
7
3.48E+12
3
-1
-1
m mol
12->11 (type I)
3.24E+03
42.7
35.6
3.97E-04
1.52E-03
-1
90.6
87.0
35.7
29.1
36.6
28.5
37.3
30.2
53.3
56.8
s
3
m mol
12->11 (type II)
8.70E+02
-1
s
Table S.5: Kinetic results for the periodic calculations at the PBE-D2 level of theory performed on the
periodic slab model and the periodic model with interior defects. The pre-exponential factor A and
activation energy E where obtained via a fitting procedure between 273 and 373 K. Also present are
a
the apparent kinetic coefficient k323K; the free energy barrier ꢀꢁꢂꢃꢂ ; the zero-point corrected
energy barrier ꢄꢁ ; the electronic energy barrier ꢄꢁ ; the enthalpy barrier ꢆꢁꢂꢃꢂ and entropy
ꢅ
contribution ꢇꢈꢉ ꢊꢁꢂꢃꢂ.
ꢀꢁ
ꢄꢁ
ꢄꢁ
ꢆꢁ
ꢇꢈꢉ ꢊꢁ
ꢂꢃꢂ ꢂꢃꢂ
A
Ea
k323K
[k], [A]
ꢂꢃꢂ
ꢅ
(
kJ/mol)
(kJ/mol) (kJ/mol) (kJ/mol) (kJ/mol) (kJ/mol)
5.3
3
-1
-1
-1
-1
m mol
7->8 (type I)
-1
s
3
m mol
7
->8 (type II)
4.79E+03
1.60E+04
5.34E+01
-17.3
-31.7
-59.7
2.96E+06
2.08E+09
2.36E+11
-1
29.6
11.9
-0.7
-24.8
-39.8
-63.9
-24.2
-39.5
-39.5
-22.7
-37.0
-65.0
52.2
49.0
64.3
s
3
m mol
7
->8 (type A)
->8 (type B)
-1
s
3
m mol
7
-1
s
-
-
-
-
1
1
1
1
7
->9 (type I)
1.28E+13
1.51E+13
4.68E+14
3.48E+12
7.7
4.5
16.1
6.9
7.28E+11
2.83E+12
1.16E+12
2.63E+11
s
s
s
s
6.0
2.3
4.7
8.7
5.7
2.5
9.9
5.4
9.4
6.4
8.5
8.5
5.0
1.8
13.4
4.3
0.9
0.5
-8.7
4.5
7->9 (type II)
7
7
->9 (type A)
->9 (type B)
3
-1
-1
m mol
1
2->11 (type I)
3.24E+03
8.70E+02
5.3
4.46E+02
6.27E+03
-1
53.2
46.1
-1.8
-0.8
-0.1
53.3
56.8
s
3
m mol
12->11 (type II)
-5.4
-1
-11.8
-12.4
-10.7
s
9

5. Energy of formation for the substituted MIL-47-X variants
Table S.6. Differences in free energy of formation (in kJ/mol) between the various
+
V
active LV O(OOtBu) sites at 323 K with varying position of the functional group on
the linker relative with respect to the ortho/meta conformation. Free energy (ΔG),
enthalpy (ΔH) and entropy contributions (-T.ΔS) between the clusters CL-X-i,j are
given in kJ/mol.
ΔG
ΔH
-T.ΔS
(kJ/mol)
(kJ/mol)
(kJ/mol)
NH2
ortho/ortho
meta/meta
ortho/meta
meta/ortho
ortho’/meta’
meta’/ortho’
1.83
7.93
0.00
3.60
19.56
14.99
2.41
10.22
0.00
4.04
20.94
18.68
-0.57
-2.29
0.00
-0.44
-1.39
-3.70
F
ortho/ortho
meta/meta
ortho/meta
meta/ortho
ortho’/meta’
meta’/ortho’
3.30
3.32
0.00
3.77
1.75
0.14
2.22
3.15
0.00
3.56
1.90
-1.11
1.08
0.16
0.00
0.21
-0.15
1.24
Cl
ortho/ortho
meta/meta
ortho/meta
meta/ortho
ortho’/meta’
meta’/ortho’
0.96
3.02
0.00
2.09
3.95
2.21
2.56
2.00
0.00
1.55
4.14
-0.33
-1.60
1.03
0.00
0.54
-0.19
2.54
OH
ortho/ortho
meta/meta
ortho/meta
meta/ortho
ortho’/meta’
meta’/ortho’
2.16
5.82
0.00
0.85
23.50
22.90
-3.48
2.05
0.00
-5.77
23.40
19.69
5.65
3.76
0.00
6.63
0.10
3.21
1
0

6. Hydrogen bonds in some substituted MIL-47-X active complexes
with X=NH and OH.
2
Figure S.7
1
1

7. Analysis based on partitioning schemes
7.1. Total charge shift on the substituents (extended hirshfeld) vs the
enthalpy barrier
0
.03
.025
.02
.015
.01
Cl
0
0
0
F
0
NH2
OH
0
.005
0
0.0
10.0
20.0
30.0
40.0
-
-
0.005
0.01
0.015
-
Activation enthalpy (kJ/mol)
Figure S.8
1
2

7.2. Investigation of several population schemes
Figure S.9: The atoms included in (a) TA-linkers (blue) and (b) Benzoic linkers (red) used for the
determination of the extended Hirshfeld charges (Table 4, main manuscript; Table S.7).
1
3

+
V
Table S.7: Extended Hirshfeld charges of the LV O(OOtBu)(OH) clusters of MIL-47-X with X=NH , F,
2
Cl and OH. The charge on different parts of the system is given.
pre-TS
TS
X
V
TA-linker Benzoic linker
V
TA-linker Benzoic linker
H
1.11
ortho'/meta' 1.10
meta'/ortho' 1.12
-0.64
-0.61
-0.62
-0.07
-0.06
-0.07
0.97
0.97
0.97
-0.63
-0.60
-0.61
-0.10
-0.09
-0.10
meta/ortho 1.11
ortho/meta 1.11
-0.63
-0.58
-0.62
-0.64
-0.65
-0.66
-0.65
-0.65
-0.08
-0.05
-0.05
-0.08
-0.10
-0.10
-0.09
-0.10
0.97
0.96
0.97
0.97
0.97
0.98
0.96
0.97
0.97
0.96
0.97
0.98
0.96
0.97
0.97
0.97
0.97
0.98
0.99
0.97
0.96
0.98
-0.61
-0.60
-0.61
-0.60
-0.64
-0.65
-0.64
-0.64
-0.65
-0.62
-0.63
-0.64
-0.63
-0.63
-0.63
-0.63
-0.64
-0.65
-0.66
-0.65
-0.63
-0.68
-0.09
-0.09
-0.08
-0.10
-0.13
-0.13
-0.12
-0.12
-0.11
-0.12
-0.12
-0.12
-0.10
-0.11
-0.10
-0.10
-0.14
-0.15
-0.15
-0.14
-0.10
-0.18
NH2
meta/meta
1.11
ortho/ortho 1.14
ortho'/meta' 1.11
meta'/ortho' 1.11
meta/ortho 1.10
ortho/meta 1.10
meta/meta
F
ortho/ortho 1.08
ortho'/meta' 1.10
meta'/ortho' 1.11
meta/ortho 1.10
ortho/meta 1.10
-0.63
-0.64
-0.65
-0.65
-0.64
-0.66
-0.62
-0.66
-0.66
-0.67
-0.68
-0.64
-0.69
-0.10
-0.08
-0.10
-0.09
-0.09
-0.09
-0.09
-0.10
-0.11
-0.12
-0.11
-0.07
-0.15
Cl
meta/meta
1.11
ortho/ortho 1.10
ortho'/meta' 1.10
meta'/ortho' 1.11
meta/ortho 1.10
ortho/meta 1.16
OH
meta/meta
1.10
ortho/ortho 1.10
1
4

8. POSCAR-files of all structures and transition states from the
periodic calculations (frequency calculations).
8.1. Actives sites of type I
Structure 7
V O C H
1
2
.00000000000000
7.1322726368702405 -0.0005261464064660 0.0015879447717858
-
0
0.0003246112878436 16.3067482136078468 0.0000658712175248
.0008030863552979 0.0000541758106555 13.9504288876875098
V
O C H
6
33 52 36
Selective dynamics
Direct
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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0
0
0
0
0
0
0
0
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
.3199760263651541 0.2476568836273145 0.7366675006925121 F F F
.3565117364037533 0.7463750682802726 0.2448695837181418 F F F
.0657488730410165 0.2469254542678172 0.7269527991423317 F F F
.1953464319391642 0.2471251289351670 0.7665048586183048 F F F
.2314562406805010 0.7466755935598499 0.2746325798788689 F F F
.4886342262062103 0.7471942304451842 0.2867200354250357 T T T
.0152103283616256 0.2501271762088066 0.6667005326886937 F F F
.3575762886928189 0.1635075347527675 0.6633447252886171 F F F
.3118774177029877 0.1612889202615690 0.8358127356126275 F F F
.4111034741402149 0.7441149006221333 0.1987966299346252 T T T
.2852745066858660 0.7486262972317448 0.3241504417763110 F F F
.3235902685057965 0.8336529326901783 0.1621561789249242 F F F
.4510683138845391 0.6596180509653770 0.3580731803587462 T T T
.4533828202807967 0.8398250218323041 0.3483430737195293 T T T
.3232743015980404 0.6602525647523620 0.1616737510208921 F F F
.3545246370078914 0.3331583567256118 0.6662286990411133 F F F
.3696810651494564 0.8342621015494766 0.3412776808630100 T T T
.4374522622553059 0.3234734359332094 0.6698632076197910 F F F
.4407829751606798 0.1727716185643402 0.6577472817628376 F F F
.3677721739293854 0.6582347839814947 0.3419086840657041 T T T
.3104741490049108 0.3317947834265453 0.8373281726686983 F F F
.2659327754223852 0.2459832340748846 0.6877007572643024 F F F
.0996909415230576 0.1601448669862151 0.6539520914231574 F F F
.1398514348552027 0.2482412593148311 0.8097793739991488 F F F
.2272207507228003 0.3349061698774989 0.8484230284680265 F F F
.1970951183848655 0.6611064203700607 0.3463079533143443 F F F
.1935062577976225 0.8306327463592211 0.3462756626947012 F F F
.2286836493080102 0.1621856286773635 0.8511247414127396 F F F
.0996708962443478 0.3393873259945508 0.6602504085300467 F F F
.1103563177216103 0.8211867098608394 0.3534698974055175 F F F
.1833165606672509 0.3336835274457925 0.6679413226864810 F F F
.2400661883974422 0.6625944508884203 0.1740922922012516 F F F
.2402624629395120 0.8330427832249399 0.1752815359744133 F F F
.1830778451425701 0.1567593901850870 0.6722535939262926 F F F
.1141242444283463 0.6710735520366384 0.3433301306455192 F F F
.0470490263426839 0.2357359988295542 0.8523523438782519 F F F
.5038977733025223 0.6883367240275208 0.1620709372729834 T T T
.5083140003640687 0.7786504953157261 0.1617552046944360 T T T
.5379298085978570 0.7467401252360616 0.3509151516597361 T T T
.5960513549783227 0.6829272620947856 0.1734042911860134 T T T
.5498428317084234 0.6441387441771762 0.1321875472687583 T T T
.5494076629457247 0.6464361029304930 0.0229831183769412 T T T
.5403866934084830 0.5584852496218394 0.1719270254895593 T T T
.3586280970342686 0.0267860241956289 0.5392809897417139 T T T
.4481692501916826 0.0349660609860963 0.5413795902090706 T T T
.4020818971417034 0.0645529573705686 0.5724969028333495 T T T
.3993225874038515 0.1374270730299827 0.6354221735161190 F F F
.3215252843990157 0.9615804726096968 0.0279719783721930 F F F
.4485910888812696 0.5292440902427348 0.4869929423617693 T T T
.4506910474092471 0.9695313417593949 0.4776474747005059 T T T
.3206917560945328 0.5329915653658830 0.0272154106125200 F F F
.3568421127670385 0.4647568468589278 0.5389678734133617 T T T
.3184509101873942 0.4672435763896203 0.9634778004210105 F F F
1
5

0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
.3593332183949829 0.5297071986136087 0.4743045073971890 T T T
.3612350750780252 0.9619428363301687 0.4746417205217319 T T T
.3194501147108397 0.0273123028895341 0.9641051210716824 F F F
.4461271791826829 0.4637128095448295 0.5508348505058741 T T T
.2782745253504544 0.9310174152358641 0.0708878412365124 F F F
.4052644707458147 0.5623903675105112 0.4474765642433081 T T T
.4072911759304745 0.9329485295892568 0.4427746882759886 T T T
.2774982830973585 0.5640900383092884 0.0697767214607765 F F F
.4002392388526995 0.4306885926718815 0.5772466905008975 T T T
.2811867920569284 0.8608898693613085 0.1403965999044274 F F F
.4084422999355312 0.6318113751991751 0.3775091265692110 T T T
.4104723125176524 0.8640072920616819 0.3724710060959832 T T T
.2808003194160449 0.6338794868944717 0.1393891446522844 F F F
.3981275526840022 0.3579328996529085 0.6423784738164997 F F F
.1016597859370023 0.0291037745886271 0.5272398943422445 F F F
.1911301192974335 0.0302635730594858 0.5370754951513135 F F F
.1452626349185593 0.0626697483898369 0.5652303069897116 F F F
.1425562676979979 0.1316202077344428 0.6353041924294445 F F F
.2296699779497047 0.4621177980207065 0.9831451037754277 F F F
.1946061722092836 0.5302137832479872 0.4749080550610287 F F F
.1932884344875063 0.9650699742667825 0.4728887944175852 F F F
.2307849532144246 0.0337499592362533 0.9845572787523125 F F F
.1026876048288159 0.4663532774264354 0.5270826637442170 F F F
.2328657639106524 0.9679691926295817 0.0483379017338734 F F F
.1053280332181643 0.5314921917898445 0.4627332813086440 F F F
.1037117973064454 0.9630789786229883 0.4642914511341942 F F F
.2319263385340165 0.5278568339478085 0.0469432838576722 F F F
.1919904635658938 0.4654362520967439 0.5397734744585847 F F F
.2728843810567056 0.4309483118124149 0.9407027119550548 F F F
.1512844819608077 0.5642094820871364 0.4362401079155021 F F F
.1495704458210909 0.9301411802727202 0.4368395602689432 F F F
.2740308112131729 0.0642678205966263 0.9415940346034688 F F F
.1459601449999255 0.4330661761044681 0.5667259953371300 F F F
.2697452054995466 0.3610029814087810 0.8712980065102585 F F F
.1535524533031776 0.6366427921013056 0.3706131383037174 F F F
.1518320721185660 0.8566893535918965 0.3746985494114554 F F F
.2710623386051694 0.1341889473499123 0.8719941749979938 F F F
.1426928334680397 0.3637538590239586 0.6365661960822777 F F F
.5521240820743817 0.7101393713214753 0.9979603118691295 T T T
.5810382279592843 0.6117390358921553 0.9950444492186378 T T T
.6280555135357664 0.6486832382317813 0.1462791507942421 T T T
.5960561507969500 0.6809499747454233 0.2519631964570060 T T T
.5990851415091067 0.7470105369249961 0.1501475594164286 T T T
.5152738612242281 0.6191917193881932 0.9950277112565543 T T T
.5703259339313989 0.5176630174800362 0.1486744183577822 T T T
.5053238156094758 0.5338002951615323 0.1449794776560063 T T T
.5395394072068554 0.5597002280425563 0.2506859438661965 T T T
.3230952229573008 0.0499050442632535 0.5638088908701815 T T T
.4817037751041199 0.0643146987791419 0.5671622969070932 T T T
.3567324264575902 0.9330615176414270 0.0453615492258308 F F F
.4839862865084469 0.5555330032405102 0.4664854715425854 T T T
.4861700978293507 0.9462116911987540 0.4532223139189355 T T T
.3559418057279871 0.5612297267762472 0.0449087852587837 F F F
.3213633640781501 0.4389468738970390 0.5597984587683777 T T T
.3519291183664564 0.4435239734372942 0.9303912478266341 F F F
.3259513321987622 0.5559484123370504 0.4434971014190288 T T T
.3278736704420249 0.9328587476016528 0.4474750547107740 T T T
.3530003557455004 0.0505376235823221 0.9307991338829993 F F F
.4795361880131162 0.4368916173673819 0.5808109912862913 T T T
.0663544931688662 0.0550891675113192 0.5487370363713495 F F F
.2246594421899033 0.0568521377021867 0.5668368027934250 F F F
.1943749285833931 0.4340442295992730 0.9654497980498391 F F F
.2301105700398480 0.5560010093041399 0.4541992954963732 F F F
.2286398789572885 0.9392700281119630 0.4512168846073905 F F F
.1955855133964164 0.0623061994946994 0.9672085658047465 F F F
.0672073836373173 0.4405457536968242 0.5478241078198280 F F F
.1993147505956685 0.9446631694264056 0.0815536412701192 F F F
.0719697136044744 0.5582441279672281 0.4324830435266449 F F F
.0699908006245522 0.9359243788277283 0.4362258147752556 F F F
.1984302942338587 0.5515936073779315 0.0799552170395046 F F F
.2253457466339981 0.4392274015299051 0.5707268425261915 F F F
1
6

0
0
0
.0114501181901616 0.2329322989800531 0.8615312526282395 F F F
.1142012592814083 0.7560858646768978 0.3371140692714931 F F F
.4370283720321808 0.2371947075778635 0.6749660870346332 F F F
Structure TS(78) / 2 imaginary frequencies
Structure 8 / not modeled
1
7

Structure TS(79)
V O C H
1
2
.00000000000000
7.1322726368702405 -0.0005261464064660 0.0015879447717858
-
0
0.0003246112878436 16.3067482136078468 0.0000658712175248
.0008030863552979 0.0000541758106555 13.9504288876875098
V
6
O C H
33 52 36
Selective dynamics
Direct
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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0
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0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
.3200145807747603 0.2476826413291988 0.7365923013615544 F F F
.3565090856420170 0.7463997208582497 0.2447814145711931 F F F
.0657868358381108 0.2469347768447107 0.7269354476401801 F F F
.1953868282406646 0.2471430370913836 0.7664579736564151 F F F
.2314553580955874 0.7466923965895446 0.2745727967917589 F F F
.4903900830685902 0.7478570807880214 0.2911469956974908 T T T
.0152446051274495 0.2501328191703678 0.6666946508049137 F F F
.3576124108296311 0.1635352547798945 0.6632617128453974 F F F
.3119239330347626 0.1613148008601186 0.8357401876231237 F F F
.4106708433081079 0.7450016953342179 0.1974186376143664 T T T
.2852765730253565 0.7486469025039780 0.3240784723303066 F F F
.3235806147858042 0.8336748867508702 0.1620746053671667 F F F
.4516322766659460 0.6575783344238435 0.3555951983835130 T T T
.4528541285691292 0.8376772442375112 0.3520024299733003 T T T
.3232686283267299 0.6602745189357719 0.1615938973872630 F F F
.3545569998064977 0.3331858313370760 0.6661448268383624 F F F
.3692851679436386 0.8342455679540148 0.3416739985268309 T T T
.4374850679521103 0.3235063071601942 0.6697605545565467 F F F
.4408185082170846 0.1728046125255531 0.6576453452124014 F F F
.3682581750099733 0.6587249931729550 0.3420733405299714 T T T
.3105168313011858 0.3318206639057095 0.8372543348325793 F F F
.2659684546184167 0.2460051895363762 0.6876378159662337 F F F
.0997265457283376 0.1601557839417964 0.6539278586730860 F F F
.1398944106949855 0.2482558559996590 0.8097451765412345 F F F
.2272640220980193 0.3349266537739623 0.8483681147397065 F F F
.1971005748389842 0.6611215064951708 0.3462567713998653 F F F
.1935077337704172 0.8306475870610656 0.3462237644106310 F F F
.2287311222849695 0.1622062353537217 0.8510711174884947 F F F
.0997027411412859 0.3393983654831558 0.6602244558300967 F F F
.1103584564835316 0.8211962766304950 0.3534370665850375 F F F
.1833489958925298 0.3336999635551478 0.6678964457444820 F F F
.2400612516324472 0.6626111311425048 0.1740313626580559 F F F
.2402536194345544 0.8330594633582037 0.1752190298634773 F F F
.1831146293813077 0.1567758264290546 0.6722104368664717 F F F
.1141292579800251 0.6710832415457517 0.3432978729563061 F F F
.0470948025771207 0.2357449536979601 0.8523394357962532 F F F
.5059901001907547 0.6796329129253933 0.1707560866002676 T T T
.5104086078680530 0.7802549717241765 0.1745365157537123 T T T
.5383797983426828 0.7475864287408159 0.3591599430424336 T T T
.5972727926448971 0.6743153672251688 0.1912096293191403 T T T
.5519445575726136 0.6394431805804924 0.1415939715171270 T T T
.5551790381668487 0.6488731569768761 0.0328996725708007 T T T
.5424259933478167 0.5503521363098841 0.1712981949427193 T T T
.3584719434904782 0.0255627868087694 0.5416501188279902 T T T
.4479926410659718 0.0356111488906900 0.5402799057198016 T T T
.4020005965980259 0.0643676919189659 0.5727768875524183 T T T
.3993576041472622 0.1374572460241197 0.6353299858419988 F F F
.3215045737451661 0.9616014451271366 0.0278896892538185 F F F
.4488741094431377 0.5268702200436186 0.4837502591074913 T T T
.4503553288321435 0.9697682284299307 0.4771038657389853 T T T
.3206809965609097 0.5330124155414991 0.0271374213050493 F F F
.3569427227971844 0.4662987401187650 0.5407225286328431 T T T
.3184980153705013 0.4672708061566766 0.9634008080501816 F F F
.3595115148070593 0.5309931957009888 0.4756945794239902 T T T
.3609119598781205 0.9604076758945311 0.4774244063481597 T T T
.3195075395889120 0.0273395329762280 0.9640321417396934 F F F
.4463175591442192 0.4616241256840319 0.5479791132868567 T T T
.2782570577345425 0.9310358122033192 0.0708157306596746 F F F
.4055312072153106 0.5616516150484135 0.4463654931698788 T T T
.4068640661421957 0.9322250137375124 0.4442112609178258 T T T
1
8

0
0
0
0
0
0
0
0
0
0
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0
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0
0
0
.2774893660782070 0.5641084355407244 0.0697081940298432 F F F
.4003382982414862 0.4305626937721167 0.5768633487584124 T T T
.2811751477733111 0.8609090024083130 0.1403244886612569 F F F
.4088840746887735 0.6310280936671170 0.3762128779399223 T T T
.4099317851496816 0.8629480103339336 0.3743215501005802 T T T
.2807939086886294 0.6338986201031958 0.1393191832849112 F F F
.3981578518534263 0.3579630725010289 0.6422844229373866 F F F
.1016908199047748 0.0291139555022255 0.5272165223044781 F F F
.1911617436460986 0.0302796411935162 0.5370316218567269 F F F
.1452952172006121 0.0626829956029340 0.5651966124979283 F F F
.1425914299378945 0.1316338229766103 0.6352704976422531 F F F
.2297184092959412 0.4621393859268679 0.9830884690773375 F F F
.1946223907085454 0.5302296056058110 0.4748587356600354 F F F
.1932944069990512 0.9650856736582653 0.4728356053347156 F F F
.2308434094137581 0.0337716701020980 0.9845043703964934 F F F
.1027084665417348 0.4663635806751926 0.5270548485559489 F F F
.2328460845765932 0.9679845232775577 0.0482756835922587 F F F
.1053435139163383 0.5315022495715667 0.4627043198158987 F F F
.1037173268644764 0.9630889134474002 0.4642587632907791 F F F
.2319168314562816 0.5278721649092404 0.0468855088659765 F F F
.1920121367928616 0.4654523199239833 0.5397253013536841 F F F
.2729309698941762 0.4309724753118473 0.9406364720150793 F F F
.1512976041949443 0.5642222380979049 0.4362003943208777 F F F
.1495750911572245 0.9301538133718380 0.4367966936149089 F F F
.2740859506558948 0.0642919843609917 0.9415310910798526 F F F
.1459841766866887 0.4330795457021920 0.5666887176988668 F F F
.2697892143323343 0.3610264089285380 0.8712332005151142 F F F
.1535598996749954 0.6366553026360009 0.3705721350734166 F F F
.1518346534847695 0.8567017413267164 0.3746558263582856 F F F
.2711117284300215 0.1342124976857093 0.8719312321317433 F F F
.1427226884430297 0.3637674741025024 0.6365302080629150 F F F
.5589624088194962 0.7140337928894974 0.0143717387142033 T T T
.5874172193080885 0.6153836984861968 0.0055618927050218 T T T
.6300912364540252 0.6429461699924207 0.1630339117798043 T T T
.5954746516492315 0.6654658171585995 0.2690532223377239 T T T
.6004121288554319 0.7402078247424156 0.1763373724160260 T T T
.5217937889489915 0.6245222411921976 0.9985842952620412 T T T
.5740337155859927 0.5128071146187547 0.1486551081915639 T T T
.5089721725916424 0.5264627068243303 0.1367922012155695 T T T
.5385185091905443 0.5457540474712325 0.2495163067817132 T T T
.3230438496877594 0.0480281925356732 0.5675296426338114 T T T
.4815363974620962 0.0658735589206733 0.5645289874289974 T T T
.3567134114587417 0.9330848205628823 0.0452715182059720 F F F
.4843511598828736 0.5516668391239772 0.4613465845233747 T T T
.4857497711079197 0.9469352905790859 0.4516271522877319 T T T
.3559314150346112 0.5612530299635878 0.0448224807412103 F F F
.3213933172093509 0.4420735696406528 0.5635798556471584 T T T
.3519747495303420 0.4435531655588463 0.9303069440111643 F F F
.3261217076779580 0.5586288800886910 0.4466361131127771 T T T
.3275259747458277 0.9303772460408662 0.4518041943066989 T T T
.3530552009269954 0.0505668159897397 0.9307182697731451 F F F
.4797175362299839 0.4335233110598944 0.5763369289207372 T T T
.0663862640121025 0.0550972633966040 0.5487214059570179 F F F
.2246922462071268 0.0568705362240607 0.5667850442913221 F F F
.1944229173778922 0.4340634871399374 0.9654014785696604 F F F
.2301249459877610 0.5560190393051201 0.4541416611381522 F F F
.2286451145948405 0.9392879351803670 0.4511559539005035 F F F
.1956422739392707 0.0623254573079208 0.9671633993509944 F F F
.0672300879015921 0.4405538493024324 0.5478046075887876 F F F
.1992976509581865 0.9446765377536648 0.0814993079063626 F F F
.0719827615293553 0.5582517326739662 0.4324613939255714 F F F
.0699952242255151 0.9359318606180621 0.4362010121315479 F F F
.1984222611710962 0.5516069759843916 0.0799048968572222 F F F
.2253698526342589 0.4392459224321286 0.5706713575296193 F F F
.0114965575771606 0.2329390461681981 0.8615263729081803 F F F
.1142039140439692 0.7560955541127682 0.3370809516621662 F F F
.4370634628051420 0.2372275788757179 0.6748642938998871 F F F
1
9

Structure 12
V O C H
1
.00000000000000
2
7.1322726368702405 -0.0005261464064660 0.0015879447717858
-
0.0003246112878436 16.3067482136078468 0.0000658712175248
0
V
.0008030863552979 0.0000541758106555 13.9504288876875098
O C H
6
34 52 37
Selective dynamics
Direct
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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.3200338579806257 0.2476955201802653 0.7365546658548823 F F F
.3565077602611524 0.7464120471472455 0.2447373299977187 F F F
.0658058172366651 0.2469394381331540 0.7269267718890973 F F F
.1954070263914147 0.2471519911694884 0.7664345311754701 F F F
.2314549168031235 0.7467007981043849 0.2745429052482109 F F F
.5062672405546209 0.7410879383721749 0.3790612253027703 T T T
.4069184278046123 0.7442907007726518 0.1853860429307588 F F F
.4419523019585014 0.6918209366159758 0.4070224499814046 T T T
.4547475880822276 0.8426445643477933 0.3447536585255335 T T T
.3714085288119335 0.8326399699940055 0.3412727105090170 T T T
.3692640458109437 0.6562521798944303 0.3406624655042307 T T T
.5431109145417139 0.7729805743365574 0.2728624129141792 T T T
.5273999835945133 0.8145114766306349 0.4686061337932870 T T T
.5362676320410671 0.6607960835309754 0.4143139705165382 T T T
.5032970405849611 0.7232736618134155 0.2337403701523542 T T T
.0152617435103579 0.2501356406511448 0.6666917098630307 F F F
.3576304718980410 0.1635491147934545 0.6632202066237909 F F F
.3119471907006499 0.1613277411593970 0.8357039136283717 F F F
.2852776061951019 0.7486572051400984 0.3240424876073078 F F F
.3235757879258045 0.8336858637812199 0.1620338185882915 F F F
.3232657916910711 0.6602854960274840 0.1615539705704521 F F F
.3545731812058079 0.3331995686428115 0.6661028907369868 F F F
.4375014708005125 0.3235227427736902 0.6697092280249279 F F F
.4408362747452941 0.1728211095061596 0.6575943769371904 F F F
.3105381724493199 0.3318336041452952 0.8372174159145231 F F F
.2659862942164395 0.2460161672671148 0.6876063453171994 F F F
.0997443478309847 0.1601612424195835 0.6539157422980466 F F F
.1399158986159321 0.2482631543421903 0.8097280419710842 F F F
.2272856577856288 0.3349368957221941 0.8483406578755535 F F F
.1971033030660365 0.6611290495577293 0.3462311804426292 F F F
.1935084717568145 0.8306550074119841 0.3461978152685958 F F F
.2287548587734491 0.1622165386919008 0.8510443055263721 F F F
.0997186635897549 0.3394038852274548 0.6602114794801182 F F F
.1103595258644887 0.8212010600153192 0.3534206511748010 F F F
.1833652135051764 0.3337081816098291 0.6678740072734897 F F F
.2400587832499497 0.6626194712695437 0.1740008978864651 F F F
.2402491976820755 0.8330678034248393 0.1751877768080021 F F F
.1831330215006801 0.1567840445510384 0.6721888583365612 F F F
.1141317647558608 0.6710880863003084 0.3432817441116924 F F F
.0471176906943427 0.2357494311321560 0.8523329817552536 F F F
.3588255887946588 0.0259885479249178 0.5398184501409844 T T T
.4482710915665820 0.0366617451102300 0.5395128236133004 T T T
.4021580814952372 0.0648082226113260 0.5720044922973528 T T T
.4459536867878171 0.5424461307958097 0.5062182143520388 T T T
.4509773149281244 0.9715243733088883 0.4753505617247811 T T T
.3563022687636490 0.4610454368792034 0.5360537747060832 T T T
.3579319363033804 0.5290094528000751 0.4759536726095703 T T T
.3616714023935401 0.9613328015891653 0.4747815676208802 T T T
.4445661102311504 0.4726888079767164 0.5637201854579885 T T T
.4026876592780013 0.5705315595837064 0.4615256551015676 T T T
.4077454638189622 0.9338601578266577 0.4415977640641486 T T T
.3996927049456502 0.4321486989379082 0.5797994970331715 T T T
.4048669187640073 0.6441900586874922 0.3984318951273949 T T T
.4123841118418667 0.8645374033796855 0.3706479434489864 T T T
.5195322995472011 0.6457894603368572 0.1813837273618617 T T T
.5726608740229295 0.6241566605092785 0.2034725178123153 T T T
.4832194979057434 0.5810882184518746 0.2162987427682310 T T T
.5115876684497636 0.6673584649626321 0.0762490771313438 T T T
.3993751125189746 0.1374723325211917 0.6352838920049351 F F F
2
0

0
0
0
0
0
0
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0
0
0
0
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0
0
0
0
0
.3214942184182377 0.9616119313858533 0.0278485446946277 F F F
.3206756167940981 0.5330228406293074 0.0270984266513139 F F F
.3185215679620512 0.4672844210402047 0.9633623118647705 F F F
.3195362151714676 0.0273531480183919 0.9639956520778910 F F F
.2782483239265900 0.9310450106870434 0.0707796753712557 F F F
.2774849075686348 0.5641176341564460 0.0696739303143730 F F F
.2811693256315095 0.8609185689318153 0.1402884330396716 F F F
.2807907033249180 0.6339081867075649 0.1392842026012246 F F F
.3981730014381313 0.3579781589250857 0.6422373974978299 F F F
.1017063368886610 0.0291190459590212 0.5272048362855912 F F F
.1911775558204312 0.0302876752605314 0.5370096852094406 F F F
.1453115083416421 0.0626896192094790 0.5651797652520401 F F F
.1426090110578500 0.1316406305977011 0.6352536502486643 F F F
.2297426249690631 0.4621501798799486 0.9830601517282886 F F F
.1946304999581798 0.5302375167847231 0.4748340759595422 F F F
.1932973932548236 0.9650935233539997 0.4728090107932843 F F F
.2308726375134214 0.0337825255350239 0.9844779162185873 F F F
.1027188973981907 0.4663687322995642 0.5270409409618111 F F F
.2328362449095636 0.9679921886015492 0.0482445745214477 F F F
.1053512542654218 0.5315072784624277 0.4626898390695260 F F F
.1037200916434955 0.9630938808596099 0.4642424193690715 F F F
.2319120779174142 0.5278798303899492 0.0468566213701251 F F F
.1920229365498614 0.4654603538364128 0.5397012148054259 F F F
.2729542643129150 0.4309845570615636 0.9406033520450876 F F F
.1513041653120126 0.5642286161032857 0.4361805375235690 F F F
.1495774138252912 0.9301601299213971 0.4367752602878952 F F F
.2741135203793732 0.0643040662434089 0.9414995476356651 F F F
.1459961925300632 0.4330862305010470 0.5666700788797385 F F F
.2698112187487283 0.3610381226884201 0.8712007975175382 F F F
.1535636228609008 0.6366615579033450 0.3705516334582626 F F F
.1518359441678712 0.8567079351941302 0.3746344648317006 F F F
.2711363864859635 0.1342242728524212 0.8718997607028172 F F F
.1427376159305282 0.3637742816417742 0.6365122140532335 F F F
.5363934324388353 0.7173035224631263 0.0546697406443784 T T T
.5196174553885200 0.6131875848948809 0.0319111685732594 T T T
.3232502093311780 0.0480162116861038 0.5654944048871968 T T T
.4816944266227239 0.0668251649596954 0.5645554615389017 T T T
.4804473789081314 0.5752204095043041 0.4942758556712974 T T T
.4864150391785600 0.9484765527658396 0.4504076081680495 T T T
.3217213094016671 0.4289924237541172 0.5492843577309543 T T T
.3248677681501917 0.5513178260358274 0.4400327506631854 T T T
.3284354537989458 0.9312591954570735 0.4484430100478320 T T T
.4779023104977540 0.4489620587962975 0.5973405008989587 T T T
.5522852624866701 0.7927588495364972 0.5122039036160473 T T T
.4883030096941710 0.5251040354377636 0.1734666588533287 T T T
.4451524678341485 0.6026216186668094 0.2069149314753389 T T T
.4898859443317818 0.5662351399548697 0.2919994085086870 T T T
.5812519803399141 0.5668933553003370 0.1653167129750486 T T T
.5782381817642630 0.6142450669002315 0.2804869369649197 T T T
.5977945921152852 0.6722292743784877 0.1782614686269142 T T T
.4732510494833519 0.6864545631237036 0.0644923349834272 T T T
.3567039039593212 0.9330964720236068 0.0452265026960461 F F F
.3559262196879232 0.5612646815572617 0.0447793284824201 F F F
.3519975651122849 0.4435677616196188 0.9302647921034293 F F F
.3530826235177358 0.0505814121934449 0.9306778377182212 F F F
.0664021494337206 0.0551013113392500 0.5487135907498555 F F F
.2247086482157385 0.0568797354850048 0.5667591650402741 F F F
.1944469117751453 0.4340731159102731 0.9653773188295744 F F F
.2301321339617175 0.5560280543056066 0.4541128439590381 F F F
.2286477324136129 0.9392968887145656 0.4511254885470635 F F F
.1956706542107014 0.0623350862145244 0.9671408161241217 F F F
.0672414400337260 0.4405578971052293 0.5477948574732707 F F F
.1992891011394491 0.9446832219172947 0.0814721412244808 F F F
.0719892854917887 0.5582555350273353 0.4324505691250309 F F F
.0699974360260001 0.9359356015132292 0.4361886108096940 F F F
.1984182446397185 0.5516136602876216 0.0798797367660811 F F F
.2253819056343929 0.4392551828832438 0.5706436150313365 F F F
.0115197772706566 0.2329424197622743 0.8615239330481543 F F F
.1142052414252461 0.7561003988306965 0.3370643928574992 F F F
.4370810081916261 0.2372440145246486 0.6748133973325210 F F F
2
1

Structure TS(1211)
V O C H
1
2
.00000000000000
7.1322726368702405 -0.0005261464064660 0.0015879447717858
-
0
0.0003246112878436 16.3067482136078468 0.0000658712175248
.0008030863552979 0.0000541758106555 13.9504288876875098
V
6
O C H
34 58 47
Selective dynamics
Direct
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
.3200532457516800 0.2477083990344227 0.7365171737003919 F F F
.3565064348725286 0.7464244347595894 0.2446935321534909 F F F
.0658249829167872 0.2469438541305635 0.7269180244358182 F F F
.1954271508199099 0.2471606999472868 0.7664113037512266 F F F
.2314546229286663 0.7467088930019870 0.2745131570540948 F F F
.5074059878090017 0.7382974267451634 0.3757189542376309 T T T
.4069153703588384 0.7443046827810420 0.1853362239559075 F F F
.4429348012707892 0.6910986802012047 0.4053588561127536 T T T
.4546062709888510 0.8452805145426379 0.3403461889178661 T T T
.3713022137679308 0.8324287871273812 0.3412096338038210 T T T
.3695061037670270 0.6567294944084147 0.3411323488050468 T T T
.5459019654474466 0.7801212072396361 0.2748309508673698 T T T
.5242863184904771 0.8127182102478359 0.4692918090211331 T T T
.5386596109153095 0.6605668018307633 0.4140647758531044 T T T
.5013062161145535 0.7138525572417957 0.2378334121380214 T T T
.0152788818869851 0.2501386461038848 0.6666890556498117 F F F
.3576486435238095 0.1635628521607799 0.6631790588020934 F F F
.3119706326559424 0.1613405588169670 0.8356673528836822 F F F
.2852787499412983 0.7486673851321228 0.3240062161427630 F F F
.3235711084887853 0.8336965955191076 0.1619930317937914 F F F
.3232629182088900 0.6602965957675622 0.1615137570277199 F F F
.3545892520264573 0.3332132446197136 0.6660612413780242 F F F
.4375177999295872 0.3235391783840882 0.6696581165488453 F F F
.4408539675469996 0.1728373611859837 0.6575437670834390 F F F
.3105594767353494 0.3318466057072769 0.8371807120475268 F F F
.2660043181003502 0.2460270836799765 0.6875747312827087 F F F
.0997620025147299 0.1601665782449544 0.6539033392108351 F F F
.1399375339633764 0.2482701460684353 0.8097107640208350 F F F
.2273073303290616 0.3349472603199857 0.8483132726889977 F F F
.1971058838671809 0.6611365926155273 0.3462055895021692 F F F
.1935090991745128 0.8306624890836360 0.3461718661388531 F F F
.2287785952555694 0.1622268420293622 0.8510177086114012 F F F
.0997344386229955 0.3394095889408675 0.6601982164165179 F F F
.1103605215303674 0.8212058433975287 0.3534043074553352 F F F
.1833813205562933 0.3337167062829423 0.6678514254488590 F F F
.2400561305878455 0.6626276887425107 0.1739702897716526 F F F
.2402448865011522 0.8330761434952763 0.1751564520575641 F F F
.1831512662040922 0.1567923853178286 0.6721669930933203 F F F
.1141341978229136 0.6710927470802872 0.3432654002291926 F F F
.0471406525281068 0.2357540312175885 0.8523264560229009 F F F
.3587993783827125 0.0264654004155606 0.5389253103222802 T T T
.4482333641655606 0.0362491607375944 0.5398794936321080 T T T
.4021279377821967 0.0648659116535868 0.5718540681579843 T T T
.4463999559418635 0.5420749501785792 0.5057931068615713 T T T
.4508460157849402 0.9713405579045455 0.4754217189050302 T T T
.3565218319779678 0.4614812469454193 0.5361020522784086 T T T
.3583311614834765 0.5293871419961329 0.4759028826099596 T T T
.3616350588075816 0.9620232862597257 0.4735285739241145 T T T
.4448168158011203 0.4724225131135229 0.5634917335191721 T T T
.4031979428786313 0.5705235199744640 0.4611653759590381 T T T
.4076813609213903 0.9342484431792661 0.4405612999785812 T T T
.3998377945047912 0.4322071062049438 0.5797664484997685 T T T
.4054721430441053 0.6441396026368236 0.3978658835421147 T T T
.4124844434764489 0.8654360424428073 0.3686137232837696 T T T
.5757980642623156 0.9040769203687647 0.2987125001004244 T T T
.5666665326380701 0.9380894788426531 0.2005164388373865 T T T
.5972403799812207 0.8942206529499939 0.1235470586148763 T T T
.6508211364938757 0.8843572947411596 0.1564256761809398 T T T
.6538746795788162 0.8327852193852133 0.2483968270145308 T T T
.6152641817545971 0.8559266582798623 0.3204262727880002 T T T
2
2

0
0
0
0
0
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
.5176882434022546 0.6414447561902510 0.1839540809021808 T T T
.5713823330192874 0.6199920033646503 0.2035758659714716 T T T
.4828126441287725 0.5729663252041467 0.2162978372641241 T T T
.5096098752765140 0.6638268079267367 0.0787339586913915 T T T
.3993926208814571 0.1374873576930042 0.6352380848977006 F F F
.3214838999570944 0.9616226629436966 0.0278071850829349 F F F
.3206703475931363 0.5330331430718402 0.0270595036679566 F F F
.3185452679850727 0.4672977906322231 0.9633235289341968 F F F
.3195649276184156 0.0273670696837414 0.9639590190456815 F F F
.2782394426897881 0.9310539638687914 0.0707436201007781 F F F
.2774804859119513 0.5641267101245049 0.0696397382776794 F F F
.2811636509077786 0.8609280128107528 0.1402525924490376 F F F
.2807876453906317 0.6339176919928562 0.1392490785362739 F F F
.3981882247458373 0.3579935519737560 0.6421901570012807 F F F
.1017219275776711 0.0291240137688789 0.5271933653060472 F F F
.1911932574259865 0.0302955866756065 0.5369876768929274 F F F
.1453279837559123 0.0626963654693924 0.5651632763965182 F F F
.1426264447433994 0.1316474382130721 0.6352370896013895 F F F
.2297668774909027 0.4621610351575711 0.9830321211042943 F F F
.1946387197814090 0.5302452439950045 0.4748092012001734 F F F
.1933002320818318 0.9651013117204457 0.4727824879513065 F F F
.2309019024689931 0.0337936875901832 0.9844516053998120 F F F
.1027293651117844 0.4663737612767633 0.5270269616816776 F F F
.2328263683791221 0.9680001605446762 0.0482138238653107 F F F
.1053590683396166 0.5315126139781441 0.4626750715837815 F F F
.1037227458509520 0.9630988482680110 0.4642261471423339 F F F
.2319073980949327 0.5278872505765406 0.0468275188198888 F F F
.1920336994460712 0.4654682037744990 0.5396771999446131 F F F
.2729777430153462 0.4309963935204806 0.9405700886905137 F F F
.1513106158674802 0.5642351167544248 0.4361604656911098 F F F
.1495795522116268 0.9301663238166356 0.4367537553000531 F F F
.2741411638222573 0.0643163321016047 0.9414678608174469 F F F
.1460080978046676 0.4330927926479688 0.5666513683913905 F F F
.2698330757306451 0.3610496524699158 0.8711686095847710 F F F
.1535673091910610 0.6366678744938099 0.3705311318470166 F F F
.1518373454175475 0.8567140677405689 0.3746131749752095 F F F
.2711609339648078 0.1342362933115950 0.8718686476972337 F F F
.1427525802687128 0.3637807825604753 0.6364942917231957 F F F
.5269766116521036 0.9333099151316915 0.1850402066092816 T T T
.5754012573335501 0.0043745756551778 0.2011544488245274 T T T
.5810214748507099 0.8332156643759979 0.1110374298259899 T T T
.6665370109795878 0.9455964575660518 0.1704378663559963 T T T
.6496131416603883 0.7670008235238056 0.2313931129399027 T T T
.6906462667179089 0.8385425355955149 0.2814374579159175 T T T
.6193610013620532 0.8332997202573710 0.3936490181892240 T T T
.5499951934326656 0.9204512650046019 0.3554595477642260 T T T
.6733605900643779 0.8561175144741189 0.0997750498391970 T T T
.5954501674900126 0.9282060484417607 0.0555109099076055 T T T
.5336937209172377 0.7152767109499465 0.0587264844759034 T T T
.5185329617709062 0.6109082478338796 0.0329959141061306 T T T
.3232044528312135 0.0487030126977742 0.5642553474801694 T T T
.4817003201322152 0.0658605227812546 0.5656176495151632 T T T
.4809974240709318 0.5745102616180428 0.4936720135059284 T T T
.4862460007226587 0.9475804209623356 0.4513557256920900 T T T
.3218445083262252 0.4297455273760879 0.5494431228587977 T T T
.3253029006753399 0.5519543612352835 0.4400725033980785 T T T
.3283787413550857 0.9323471299091918 0.4466753227273232 T T T
.4781030308155645 0.4484919636039898 0.5971109311713789 T T T
.5465715019040134 0.7896562576087532 0.5170183689217298 T T T
.4897900490595181 0.5179565749542843 0.1726940415047088 T T T
.4442848590582686 0.5919149023819092 0.2063473614731116 T T T
.4892980781280718 0.5577810475978403 0.2919982733281378 T T T
.5807408843652697 0.5646321576811145 0.1624099269812945 T T T
.5775675079137099 0.6078897196186779 0.2799781821861311 T T T
.5954673827940330 0.6703128177753243 0.1804190123684113 T T T
.4710798729420231 0.6819350256331353 0.0672893194855524 T T T
.3566943595941154 0.9331078781852113 0.0451817022386223 F F F
.3559209874933273 0.5612765171233747 0.0447359611798035 F F F
.3520204912635805 0.4435821737112846 0.9302225685015912 F F F
.3531098618217712 0.0505958244180533 0.9306374773675188 F F F
.0664178874287771 0.0551054819255015 0.5487058472412727 F F F
2
3

0
0
0
0
0
0
0
0
0
0
0
0
0
0
.2247249396663378 0.0568891800405495 0.5667329990711139 F F F
.1944708693257908 0.4340826833563014 0.9653528006820480 F F F
.2301392482226348 0.5560368853310464 0.4540839551068032 F F F
.2286503502287971 0.9393057195999219 0.4510950948765853 F F F
.1956991819150602 0.0623445924782331 0.9671179461515109 F F F
.0672527921630106 0.4405618835834915 0.5477851790404245 F F F
.1992807356023647 0.9446898447625642 0.0814449745219150 F F F
.0719958463164190 0.5582594600309818 0.4324396009549432 F F F
.0699997952523077 0.9359391584404761 0.4361761377895448 F F F
.1984141175309873 0.5516200379652858 0.0798547200537385 F F F
.2253939954939312 0.4392646886327611 0.5706158725276964 F F F
.0115428495395520 0.2329455480548503 0.8615213498412970 F F F
.1142064582477857 0.7561054275189321 0.3370475473350183 F F F
.4370987009992007 0.2372607567989036 0.6747627874764532 F F F
2
4

Structure 11
V O C H
1
2
.00000000000000
7.1322726368702405 -0.0005261464064660 0.0015879447717858
-
0
0.0003246112878436 16.3067482136078468 0.0000658712175248
.0008030863552979 0.0000541758106555 13.9504288876875098
V
6
O C H
33 52 37
Selective dynamics
Direct
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
.3200337105610771 0.2476955201762223 0.7365544508245065 F F F
.3565079076906486 0.7464121698008483 0.2447372582979739 F F F
.0658058172423779 0.2469395607822378 0.7269266285237492 F F F
.1954068789754544 0.2471521138142947 0.7664342444621326 F F F
.2314549905281567 0.7467009207565667 0.2745425468273197 F F F
.5116548163794783 0.6745171413424251 0.3053107937148724 T T T
.4075894885648523 0.7443598895432970 0.1874019615854081 F F F
.4503494992668974 0.6658680733129435 0.3638263163679793 T T T
.4542079653010235 0.8435484406537072 0.3400297398600978 T T T
.3704976946230832 0.8311940181282569 0.3409076478297172 T T T
.3688061417003179 0.6569885337737615 0.3415829174002211 T T T
.5518848388158935 0.7504325829288310 0.3549719245568576 T T T
.5369107591162956 0.5866198838098085 0.3239583353587699 T T T
.5068994512914841 0.6851326828476312 0.1811463643755322 T T T
.0152619277856516 0.2501355793320670 0.6666919248894985 F F F
.3576305824788975 0.1635493600951961 0.6632199198805111 F F F
.3119470432740030 0.1613276798303360 0.8357039136454389 F F F
.2852776430401605 0.7486569598431103 0.3240427743338117 F F F
.3235758984894517 0.8336855571630295 0.1620338902595364 F F F
.3232658654068814 0.6602855573544062 0.1615538988793901 F F F
.3545730337842201 0.3331997526112076 0.6661028190705167 F F F
.4375015813748391 0.3235226201293600 0.6697090129657681 F F F
.4408362747331367 0.1728208028836846 0.6575946636681707 F F F
.3105380987420787 0.3318337267919986 0.8372172725575666 F F F
.2659862573606162 0.2460160446175550 0.6876062736395880 F F F
.0997443109786644 0.1601610584461923 0.6539155272559611 F F F
.1399157880515602 0.2482633996360804 0.8097279703001306 F F F
.2272855840761849 0.3349368343959895 0.8483405145194638 F F F
.1971033030618727 0.6611292335299268 0.3462313954889069 F F F
.1935083611930963 0.8306551300575009 0.3461976719158315 F F F
.2287550062000179 0.1622164160482811 0.8510442338277855 F F F
.0997185898683881 0.3394040691968030 0.6602118378995598 F F F
.1103594152893450 0.8212009373626614 0.3534207945527328 F F F
.1833651029456149 0.3337081202831484 0.6678736488744406 F F F
.2400587095335638 0.6626197165636754 0.1740011129408501 F F F
.2402493082422055 0.8330675581304732 0.1751879918437282 F F F
.1831328372259691 0.1567837992490624 0.6721884999467775 F F F
.1141316173227764 0.6710878409978562 0.3432818874944061 F F F
.0471178012695646 0.2357497377574873 0.8523329100588342 F F F
.3591196271281913 0.0228763867335920 0.5433757844900321 T T T
.4479414863693784 0.0397515671928806 0.5338841686201949 T T T
.4021537702185839 0.0648785766928892 0.5715013003542710 T T T
.4490458549397345 0.5276064378266608 0.4859317289921219 T T T
.4503971991765646 0.9748053382708336 0.4693216510333068 T T T
.3568529463434758 0.4676000235279881 0.5435362747814917 T T T
.3593709701903108 0.5329334057596118 0.4797662972210733 T T T
.3618385575926680 0.9581353781636330 0.4781332123397036 T T T
.4463834969936307 0.4615231329283764 0.5488073149243652 T T T
.4055269271007102 0.5634000626362429 0.4504348378076394 T T T
.4074859636774321 0.9335499938835383 0.4399778853322026 T T T
.4003620791915942 0.4309959328147437 0.5779430412970439 T T T
.4079399652033643 0.6319791062106523 0.3811302878314946 T T T
.4127446595403733 0.8641082082696032 0.3677495637127587 T T T
.5011651220810356 0.6278297427790159 0.1014266751192917 T T T
.5504588229645594 0.5847909145778720 0.0858565276501587 T T T
.4604456666192728 0.5667663649379602 0.1275456457217140 T T T
.4863188423307682 0.6803229441629223 0.0154807017028988 T T T
.3993749282307917 0.1374720258934801 0.6352839637097389 F F F
.3214942184155447 0.9616122380066656 0.0278487597403299 F F F
.3206755062295628 0.5330227179778504 0.0270982116173286 F F F
2
5

0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
.3185216785321430 0.4672842983954055 0.9633622401703761 F F F
.3195361783149124 0.0273529640445247 0.9639955804005709 F F F
.2782482870735450 0.9310447653893519 0.0707794603294616 F F F
.2774849075608046 0.5641175115071206 0.0696741453621073 F F F
.2811691782085290 0.8609188142242772 0.1402884330552965 F F F
.2807905927518135 0.6339078800824680 0.1392842026152579 F F F
.3981731120061767 0.3579782202527184 0.6422374691673340 F F F
.1017064474588310 0.0291191072868955 0.5272048362727162 F F F
.1911774083874178 0.0302876139307529 0.5370099002736595 F F F
.1453113977722111 0.0626896192059121 0.5651797652646238 F F F
.1426091216301373 0.1316406919258100 0.6352535785534030 F F F
.2297425512560238 0.4621499959048947 0.9830600800551679 F F F
.1946306105183169 0.5302372714903569 0.4748342909952612 F F F
.1932972826831900 0.9650933393775176 0.4728090108067349 F F F
.2308727849344336 0.0337826481876746 0.9844781312483804 F F F
.1027190448149611 0.4663688549517460 0.5270412993563767 F F F
.2328363186225246 0.9679921886039224 0.0482445745130562 F F F
.1053513279676892 0.5315070944909337 0.4626901257915463 F F F
.1037202022072989 0.9630939421867666 0.4642426344033481 F F F
.2319121884790931 0.5278798917168714 0.0468569080867880 F F F
.1920230102507432 0.4654602311889917 0.5397015732095340 F F F
.2729541537541706 0.4309847410318639 0.9406030653272737 F F F
.1513043495914630 0.5642283708120104 0.4361805375037520 F F F
.1495773769695461 0.9301601912445108 0.4367752602918031 F F F
.2741135203836222 0.0643040662438921 0.9414994042708997 F F F
.1459963030994160 0.4330860465319404 0.5666700071856354 F F F
.2698113293145710 0.3610380000431377 0.8712008691879163 F F F
.1535636228546124 0.6366617418753080 0.3705519201869336 F F F
.1518358704485507 0.8567079351910394 0.3746346798872437 F F F
.2711362390656049 0.1342240275513973 0.8718994739912205 F F F
.1427374685016787 0.3637740363397981 0.6365122140711748 F F F
.3236970122969653 0.0423329224985028 0.5725258028131134 T T T
.4812568211017962 0.0723165260931359 0.5551260110361821 T T T
.4847118934046272 0.5506859777725300 0.4623532409791890 T T T
.4855201715324341 0.9548581576587871 0.4393327463040194 T T T
.3213779386954043 0.4434128709160928 0.5668310555366981 T T T
.3260226282644303 0.5613856972738358 0.4516327588078380 T T T
.3286662125268347 0.9257671534643891 0.4554267043943411 T T T
.4797059095192990 0.4321008141909473 0.5755982943997952 T T T
.5814448806058475 0.7326552821143036 0.3887897925282701 T T T
.4541900290694450 0.5247774859210527 0.0670339340995177 T T T
.4260799430578040 0.5997757977858394 0.1432647866613936 T T T
.4713940141124287 0.5300364707845882 0.1901552366542492 T T T
.5470322358882334 0.5408914153655294 0.0263798262928752 T T T
.5613861308313481 0.5511523451587953 0.1507225100564963 T T T
.5791817340671198 0.6296985214860114 0.0677168097088598 T T T
.4519776487875731 0.7132127573635896 0.0314149486661607 T T T
.4807986963399253 0.6405300548898848 0.9527046023074174 T T T
.5154028547652936 0.7249945892112747 0.9988534264519925 T T T
.3567039408234720 0.9330962267287717 0.0452261442810880 F F F
.3559261459665635 0.5612648655266028 0.0447796869018617 F F F
.3519976388267878 0.4435680682432803 0.9302648637759745 F F F
.3530825866712917 0.0505817188144988 0.9306776226738123 F F F
.0664020388585769 0.0551011886865922 0.5487137341277872 F F F
.2247087219422355 0.0568799807857943 0.5667588066188003 F F F
.1944469117764527 0.4340728706135266 0.9653771754659672 F F F
.2301322445404494 0.5560282996071138 0.4541126288981445 F F F
.2286477692815154 0.9392971340139340 0.4511252018121681 F F F
.1956708016381583 0.0623353928405734 0.9671408877882754 F F F
.0672413663350468 0.4405582037255655 0.5477944990682886 F F F
.1992892117052918 0.9446830992720123 0.0814722128948588 F F F
.0719892117881358 0.5582557803228951 0.4324503540851055 F F F
.0699975834589281 0.9359354788703271 0.4361883240639557 F F F
.1984181709275745 0.5516139055822293 0.0798798084556935 F F F
.2253818319113989 0.4392548762586230 0.5706438300883292 F F F
.0115196298369895 0.2329424810808689 0.8615242197941839 F F F
.1142053519855395 0.7561005214816845 0.3370647512562570 F F F
.4370810081853378 0.2372441984966116 0.6748136840611849 F F F
2
6

8.2. Actives sites of type II
Structure 7
V O C H
1
2
.00000000000000
7.1322726368702405 -0.0005261464064660 0.0015879447717858
-
0
0.0003246112878436 16.3067482136078468 0.0000658712175248
.0008030863552979 0.0000541758106555 13.9504288876875098
V
6
O C H
33 52 36
Selective dynamics
Direct
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
.3267909105731164 0.2507113335527578 0.7263263832959410 F F F
.3591259636387392 0.7508225572371003 0.2318169782623585 F F F
.4557323667059165 0.2508120446744968 0.7553278745556113 F F F
.4882246022453742 0.7511682666688344 0.2600237795648468 F F F
.5803042642865748 0.2503173707752921 0.7380836175764571 F F F
.2348836881473394 0.7525623242372914 0.2514861713725728 T T T
.5290630184101133 0.2505289014444614 0.6764738525588498 F F F
.3600915166350092 0.1658763295763279 0.6445655069443248 F F F
.3162782796805246 0.1622398187873770 0.8220180306245695 F F F
.4138747409639407 0.7503128519259263 0.1846011607586320 F F F
.4011333958059851 0.2515872870018399 0.8031630812332509 F F F
.3275274957952490 0.8370593948161400 0.1467036771505958 T T T
.4881369895388588 0.3369873170128841 0.8398917167339448 F F F
.4550633912059681 0.6637491367348218 0.3392701185467217 F F F
.4548638204394493 0.8363650215143608 0.3415631624915605 F F F
.4879679540637483 0.1650347556646921 0.8405128872523093 F F F
.3266316628660801 0.6650194847333141 0.1479055507908488 T T T
.3600671291021911 0.3383954467414583 0.6479161332983949 F F F
.3714477096985078 0.8381592421500272 0.3269213432575455 F F F
.4435490446329950 0.3379302568480611 0.6600649688170606 F F F
.5002056168551618 0.6636631853085220 0.1609559822770450 F F F
.4994570260567386 0.8394727600318106 0.1634954459892626 F F F
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.2736475873112596 0.2519259698903085 0.6759331160346278 F F F
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.5413170608223936 0.7501455118744005 0.3105873690542467 F F F
.5808100096433435 0.8243026381547622 0.1295577664682810 F F F
.2333881272545284 0.3252450556631459 0.8595331415823892 F F F
.2349066051438200 0.1767754791251335 0.8558585856386287 F F F
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.2434795203164609 0.6618802227532989 0.1629326400089612 T T T
.2441147438511041 0.8362726513611310 0.1540445319205527 T T T
.5713913898732983 0.3378125254661271 0.8276636154246191 F F F
.6412974220692149 0.2501508053696924 0.6869807555401977 F F F
.1763599865764698 0.8131929139238639 0.3112219219104938 T T T
.1759778020927026 0.7219655802393805 0.3113005818520531 T T T
.2864845227652957 0.7496091932763583 0.3116511083656190 T T T
.1224692258452871 0.8337426524361066 0.4468997519096034 T T T
.1743477912913113 0.8498463015188995 0.4099957069264357 T T T
.2135972218331171 0.8137310674315289 0.4751182689480758 T T T
.1835888105502244 0.9401080878708408 0.3878509441280626 T T T
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.4508937023229436 0.0313268634889567 0.5345718760479130 F F F
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.4023960264844675 0.1368351173865960 0.6259845538903264 F F F
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.4903754794789350 0.4599864922652657 0.9801102260747285 F F F
.4533569526829453 0.5352636199815919 0.4698256869733655 F F F
.4531268117596952 0.9656827153071106 0.4710275147706469 F F F
.4897964067434231 0.0408401866134511 0.9794872724109425 F F F
.3246314815623365 0.5418370038461332 0.0080756749636162 T T T
.3618596534210212 0.4669903061336740 0.5177742335943734 F F F
.4921782654556068 0.9753997796389839 0.0432599744555660 F F F
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.3639685602995399 0.9694078001704725 0.4538383896959175 F F F
2
7

0
0
0
0
0
0
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0
0
0
0
0
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
.3239598629564830 0.0270326748110513 0.9437933105029080 T T T
.4928303869768413 0.5254546043031283 0.0437627979142547 F F F
.4511166481250015 0.4698970228022574 0.5337482280247272 F F F
.2830654695301574 0.9320127453441327 0.0510585917908057 T T T
.5332096815870528 0.4329843031900609 0.9327741015013089 F F F
.4098559032657647 0.5668446741609685 0.4294618381231388 F F F
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.2817920046418984 0.5682456391384163 0.0558402398809223 T T T
.4053585285037684 0.4353872978346516 0.5581225277184458 F F F
.2856449757587051 0.8637934446709951 0.1211554339580376 T T T
.5299990432825368 0.3649321149133229 0.8628231038037057 F F F
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.2365849621992744 0.5291122964797624 0.0378077938559607 T T T
.5373424737838377 0.9357790569214757 0.0601010976560232 F F F
.2773482516204003 0.4359871032360380 0.9280436993334379 T T T
.2785793555447751 0.0652484827480894 0.9248288973038166 T T T
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.2755539887865126 0.3617883214362294 0.8660222349658255 F F F
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.0948994286101740 0.8593012562836693 0.3975940443553804 T T T
.1180194859554972 0.8626827952800435 0.5175162614270259 T T T
.2087446283282131 0.7471752639122380 0.4821428805367567 T T T
.2508654190947759 0.8263194206663920 0.4481933371479639 T T T
.2097469912812359 0.8416332805393326 0.5464380080637392 T T T
.2206223398004185 0.9491484859136109 0.3576715075404410 T T T
.1559875633746651 0.9639465623028549 0.3374250501389682 T T T
.1809390998079878 0.9750883823317217 0.4549950149624823 T T T
.3265961124977679 0.0630806196548050 0.5363187245674510 F F F
.4842610254383430 0.0563414653876748 0.5667129930272736 F F F
.3613247497751367 0.9317011127594995 0.0237898308771515 T T T
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.4882801961206766 0.9377612396117314 0.4520106096599079 F F F
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.3593779148531868 0.5730769745136376 0.0223975936106703 T T T
.3266842488839927 0.4394216234154200 0.5373448629119721 F F F
.4592981728153092 0.9531776124758622 0.0798989681157209 F F F
.3552255868817870 0.4549166889279115 0.9069556298161641 T T T
.3306914671631134 0.5575705228145438 0.4220566406786972 F F F
.3306209571319414 0.9443558526509079 0.4216236528398838 F F F
.3570749512317485 0.0506683459585840 0.9092325601731865 T T T
.4600300166404878 0.5475085865320537 0.0808067939529735 F F F
.4845123496837331 0.4446639017786183 0.5655374034814074 F F F
.6149033731668041 0.9320349346586028 0.0281202231333353 F F F
.1998444301118607 0.4311641524337010 0.9618521918329384 T T T
.2005787852109630 0.0660881283232227 0.9525188794539577 T T T
.6155110497079619 0.5695455214280756 0.0264843531882946 F F F
.2042342333804655 0.9455276357526478 0.0642283234467759 T T T
.6115852144190015 0.4498415107318579 0.9142794323768300 F F F
.6112264864302261 0.0516599014299715 0.9153395286983610 F F F
.2036150298127742 0.5502554445070096 0.0748973996070047 T T T
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.6495201946590896 0.2500915663820891 0.6190839861267108 F F F
2
8

Structure TS(78)
V O C H
1
2
.00000000000000
7.1322726368702405 -0.0005261464064660 0.0015879447717858
-
0
0.0003246112878436 16.3067482136078468 0.0000658712175248
.0008030863552979 0.0000541758106555 13.9504288876875098
V
6
O C H
33 58 46
Selective dynamics
Direct
0
0
0
0
0
0
0
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0
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.4882227633214598 0.7512016274243364 0.2599055036831004 F F F
.5803428206518788 0.2503599315337439 0.7379491368343950 F F F
.3281910984177684 0.8369022064875580 0.1498078474661355 F F F
.3277646011171385 0.6655727011748452 0.1475983070060565 F F F
.2445408796290910 0.6639697433354074 0.1619896160151159 T T T
.2447332831348841 0.8349248705030395 0.1586519673812970 T T T
.2878863256713278 0.7468472959305518 0.3143128224935253 T T T
.1822130301783059 0.8227577668453125 0.3192180248118527 T T T
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.3714478601754649 0.8381854892646103 0.3268288728411691 F F F
.4435808921124575 0.3379634959951971 0.6599607388487030 F F F
.5001998711997686 0.6636965459441554 0.1608358430980132 F F F
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.4433789265939368 0.1629101908493737 0.6611551717810968 F F F
.3715311932221681 0.6640640181894212 0.3274057251608938 F F F
.3150405223208068 0.3377897260026472 0.8259474009862587 F F F
.2736823820071521 0.2519482932748005 0.6758684544582821 F F F
.5712026288119034 0.1629370662330203 0.8273523575390415 F F F
.5413182445301317 0.7501825522257305 0.3104570501705624 F F F
.5807985887403717 0.8243410272664916 0.1294177002087622 F F F
.2334322832292770 0.3252660301868743 0.8594769374681520 F F F
.2349540044603700 0.1767965763987930 0.8558033847080040 F F F
.5818415689447392 0.6767092414015110 0.1277414125693142 F F F
.5714333370006131 0.3378550863301796 0.8275302812147346 F F F
.6413329566575073 0.2501969228865306 0.6868323687428132 F F F
.3253312586302003 0.9598896409121949 0.0089461882379496 F F F
.3251207694563547 0.5422472031719324 0.0082964479889682 F F F
.2827149659082125 0.9317170119191543 0.0559246383889018 F F F
.2823190636238521 0.5700147224802946 0.0550730125604417 F F F
.2859442485957047 0.8630074777780974 0.1255532789044196 F F F
.2855404124965091 0.6379387418311494 0.1254677236008135 F F F
.2371200470511212 0.9698586411717256 0.0386792825536517 F F F
.2368385193281313 0.5319056574493999 0.0365904073880259 F F F
.1814575067429074 0.5374463893782874 0.5211615668018444 T T T
.1373321317403196 0.5820654069320932 0.4766705347971540 T T T
.1295152126994717 0.5546618559676777 0.3725742706240999 T T T
.1771082655415895 0.5527024068380951 0.3173116256979537 T T T
.2289940775492419 0.5570407554042273 0.4660527916062966 T T T
.2217250422621216 0.5548580771330976 0.3592927382890513 T T T
.1833714635437848 0.8596673539999201 0.4154058214087692 T T T
.1947276493416697 0.9495539550474867 0.3922297099191737 T T T
.1320116963920916 0.8488248377654133 0.4579601621055507 T T T
.2228882387369223 0.8222555222176297 0.4794226371368544 T T T
.3617560953129768 0.0350961030000008 0.5172376632696398 F F F
.4509251811935613 0.0313596120254687 0.5344689364067393 F F F
.4052226908643775 0.0665057169129994 0.5579242194341064 F F F
2
9