3D Periodic Editor 3D Molecular And Reaction Editor Expert Editor Microsoft Quantum Editor EMSL Aerosol Workshop Editor Manual 3D Periodic Editor 3D Molecular And Reaction Editor Expert Editor Microsoft Quantum Editor EMSL Aerosol Workshop Editor Manual Results from an EMSL Arrows Calculation
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The id(s) for emsiles = COC1=C([CH]C(=C[C@H]1O)N(=O)=O)N(=O)=O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1} are: 31620
Use id=% instead of esmiles to print other entries.
mformula = C7H7N2O6
iupac = COC1=C([CH]C(=C[C@H]1O)N(=O)=O)N(=O)=O anion
Search Links to Other Online Resources (may not be available):
- Google Structure Search
- EPA CompTox Database
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- OECD eChemPortal
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+==================================================+
|| Molecular Calculation ||
+==================================================+
Id = 31620
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-restricted.cube-2016-7-4-5:6:41 (download)
homo-restricted.cube-2016-7-4-5:6:41 (download)
mo_orbital_nwchemarrows.out-486437-2018-10-8-8:38:2 (download)
image_resset: api/image_reset/31620
Calculation performed by g447
Numbers of cpus used for calculation = 32
Calculation walltime = 15235.300000 seconds (0 days 4 hours 13 minutes 55 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 31620
iupac = COC1=C([CH]C(=C[C@H]1O)N(=O)=O)N(=O)=O anion
mformula = C7H7N2O6
inchi = InChI=1S/C7H7N2O6/c1-15-7-5(9(13)14)2-4(8(11)12)3-6(7)10/h2-3,6,10H,1H3/t6-/m1/s1
inchikey = YYWFJAYPJQMLOT-ZCFIWIBFSA-N
esmiles = COC1=C([CH]C(=C[C@H]1O)N(=O)=O)N(=O)=O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1}
calculation_type = ovc
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge,mult = -1 1
energy = -831.899559 Hartrees
enthalpy correct.= 0.164035 Hartrees
entropy = 119.669 cal/mol-K
solvation energy = -51.929 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.751 kcal/mol
Honig cavity dispersion = 9.456 kcal/mol
ASA solvent accesible surface area = 378.248 Angstrom2
ASA solvent accesible volume = 356.813 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 22
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch O1 N2 1.23326
2 Stretch N2 O3 1.23345
3 Stretch N2 C4 1.46641
4 Stretch C4 C5 1.38366
5 Stretch C4 C12 1.39588
6 Stretch C5 C6 1.47554
7 Stretch C5 H17 1.07720
8 Stretch C6 O7 1.50569
9 Stretch C6 C8 1.48436
10 Stretch C6 H18 1.08965
11 Stretch O7 H19 0.96278
12 Stretch C8 O9 1.37952
13 Stretch C8 C11 1.39032
14 Stretch O9 C10 1.42550
15 Stretch C10 H20 1.08955
16 Stretch C10 H21 1.09455
17 Stretch C10 H22 1.08999
18 Stretch C11 C12 1.40434
19 Stretch C11 N14 1.46129
20 Stretch C12 H13 1.07276
21 Stretch N14 O15 1.23243
22 Stretch N14 O16 1.23100
23 Bend O1 N2 O3 122.60227
24 Bend O1 N2 C4 118.57704
25 Bend O3 N2 C4 118.82069
26 Bend N2 C4 C5 118.72304
27 Bend N2 C4 C12 117.71425
28 Bend C5 C4 C12 123.46955
29 Bend C4 C5 C6 119.08620
30 Bend C4 C5 H17 120.30174
31 Bend C6 C5 H17 120.37503
32 Bend C5 C6 O7 113.09060
33 Bend C5 C6 C8 109.45859
34 Bend C5 C6 H18 111.88902
35 Bend O7 C6 C8 112.15563
36 Bend O7 C6 H18 100.17182
37 Bend C8 C6 H18 109.79914
38 Bend C6 O7 H19 105.69845
39 Bend C6 C8 O9 116.74252
40 Bend C6 C8 C11 118.99506
41 Bend O9 C8 C11 123.64373
42 Bend C8 O9 C10 114.95046
43 Bend O9 C10 H20 106.49933
44 Bend O9 C10 H21 110.80816
45 Bend O9 C10 H22 110.93098
46 Bend H20 C10 H21 109.21557
47 Bend H20 C10 H22 109.53148
48 Bend H21 C10 H22 109.78493
49 Bend C8 C11 C12 122.84116
50 Bend C8 C11 N14 121.06528
51 Bend C12 C11 N14 116.08722
52 Bend C4 C12 C11 115.22860
53 Bend C4 C12 H13 122.85033
54 Bend C11 C12 H13 121.76140
55 Bend C11 N14 O15 117.83592
56 Bend C11 N14 O16 119.12709
57 Bend O15 N14 O16 123.03432
58 Dihedral O1 N2 C4 C5 2.14961
59 Dihedral O1 N2 C4 C12 -174.46409
60 Dihedral N2 C4 C5 C6 168.94571
61 Dihedral N2 C4 C5 H17 -5.48252
62 Dihedral N2 C4 C12 C11 167.66721
63 Dihedral N2 C4 C12 H13 -7.80909
64 Dihedral O3 N2 C4 C5 -177.87364
65 Dihedral O3 N2 C4 C12 5.51266
66 Dihedral C4 C5 C6 O7 -91.05563
67 Dihedral C4 C5 C6 C8 34.77787
68 Dihedral C4 C5 C6 H18 156.72274
69 Dihedral C4 C12 C11 C8 8.82575
70 Dihedral C4 C12 C11 N14 -170.26513
71 Dihedral C5 C4 C12 C11 -8.77263
72 Dihedral C5 C4 C12 H13 175.75107
73 Dihedral C5 C6 O7 H19 53.62155
74 Dihedral C5 C6 C8 O9 154.05507
75 Dihedral C5 C6 C8 C11 -34.63013
76 Dihedral C6 C5 C4 C12 -14.64829
77 Dihedral C6 C8 O9 C10 -97.14768
78 Dihedral C6 C8 C11 C12 14.34486
79 Dihedral C6 C8 C11 N14 -166.60837
80 Dihedral O7 C6 C5 H17 83.36842
81 Dihedral O7 C6 C8 O9 -79.57711
82 Dihedral O7 C6 C8 C11 91.73769
83 Dihedral C8 C6 C5 H17 -150.79808
84 Dihedral C8 C6 O7 H19 -70.75372
85 Dihedral C8 O9 C10 H20 178.70008
86 Dihedral C8 O9 C10 H21 60.02949
87 Dihedral C8 O9 C10 H22 -62.18200
88 Dihedral C8 C11 C12 H13 -175.64380
89 Dihedral C8 C11 N14 O15 144.30419
90 Dihedral C8 C11 N14 O16 -36.27235
91 Dihedral O9 C8 C6 H18 30.86436
92 Dihedral O9 C8 C11 C12 -174.97736
93 Dihedral O9 C8 C11 N14 4.06941
94 Dihedral C10 O9 C8 C11 91.98106
95 Dihedral C11 C8 C6 H18 -157.82084
96 Dihedral C12 C4 C5 H17 170.92348
97 Dihedral C12 C11 N14 O15 -36.58752
98 Dihedral C12 C11 N14 O16 142.83593
99 Dihedral H13 C12 C11 N14 5.26532
100 Dihedral H17 C5 C6 H18 -28.85321
101 Dihedral H18 C6 O7 H19 172.84684
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 31620
iupac = COC1=C([CH]C(=C[C@H]1O)N(=O)=O)N(=O)=O anion
mformula = C7H7N2O6
InChI = InChI=1S/C7H7N2O6/c1-15-7-5(9(13)14)2-4(8(11)12)3-6(7)10/h2-3,6,10H,1H3/t6-/m1/s1
smiles = COC1=C([CH]C(=C[C@H]1O)N(=O)=O)N(=O)=O
esmiles = COC1=C([CH]C(=C[C@H]1O)N(=O)=O)N(=O)=O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1}
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge = -1
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
--- -- --- 13.70 eV
-- -- -- -
-- -- -- -
-- -- -- -
7 - - - -
9 - - - -
6 - - - -
7 - - - -
6 - - - -
8 - - - -
9 - - - -
7 - - - -
6 - - - -
- - - - --
- - - - --
---- ---- LUMO= -2.89 eV
HOMO= -4.97 eV ++++++++++
++++ ++++
++ ++ ++ +
6 + + + +
++++++++++
+++ ++ +++
++++++++++
+++ ++ +++
++ ++ ++ +
++++ ++++
++++++++++
++++++++++
++++++++++
++++ ++++
++++++++++
++++++++++
++++++++++
++++++++++
+++ ++ +++
-33.95 eV ++++ ++++
spin eig occ ---------------------------- restricted -33.95 2.00 restricted -33.82 2.00 restricted -29.24 2.00 restricted -29.06 2.00 restricted -28.95 2.00 restricted -27.39 2.00 restricted -24.03 2.00 restricted -22.58 2.00 restricted -21.11 2.00 restricted -19.68 2.00 restricted -19.30 2.00 restricted -18.07 2.00 restricted -17.22 2.00 restricted -16.23 2.00 restricted -15.92 2.00 restricted -15.08 2.00 restricted -14.92 2.00 restricted -14.79 2.00 restricted -14.59 2.00 restricted -14.43 2.00 restricted -13.97 2.00 restricted -13.61 2.00 restricted -13.17 2.00 restricted -12.82 2.00 restricted -12.03 2.00 restricted -11.79 2.00 restricted -11.73 2.00 restricted -10.70 2.00 restricted -10.05 2.00 restricted -9.94 2.00 restricted -9.59 2.00 restricted -9.29 2.00 restricted -9.19 2.00 restricted -9.18 2.00 restricted -9.10 2.00 restricted -8.69 2.00 restricted -8.55 2.00 restricted -8.41 2.00 restricted -7.56 2.00 restricted -7.22 2.00 restricted -4.97 2.00 restricted -2.89 0.00 restricted -2.76 0.00 restricted -0.19 0.00 restricted 0.09 0.00 restricted 0.26 0.00 restricted 0.39 0.00 restricted 0.44 0.00 restricted 0.86 0.00 restricted 0.97 0.00 restricted 1.04 0.00 restricted 1.15 0.00 restricted 1.48 0.00 restricted 1.77 0.00 restricted 1.93 0.00 restricted 2.12 0.00 restricted 2.24 0.00 restricted 2.32 0.00 restricted 2.49 0.00 restricted 2.70 0.00 restricted 2.76 0.00 restricted 2.89 0.00 restricted 3.04 0.00 restricted 3.21 0.00 restricted 3.31 0.00 restricted 3.45 0.00 restricted 3.54 0.00 restricted 3.58 0.00 restricted 3.82 0.00 restricted 3.93 0.00 restricted 3.97 0.00 restricted 4.07 0.00 restricted 4.18 0.00 restricted 4.26 0.00 restricted 4.40 0.00 restricted 4.52 0.00 restricted 4.60 0.00 restricted 4.74 0.00 restricted 4.91 0.00 restricted 4.96 0.00 restricted 5.11 0.00 restricted 5.26 0.00 restricted 5.38 0.00 restricted 5.65 0.00 restricted 5.75 0.00 restricted 5.89 0.00 restricted 6.03 0.00 restricted 6.18 0.00 restricted 6.38 0.00 restricted 6.68 0.00 restricted 6.69 0.00 restricted 6.82 0.00 restricted 7.02 0.00 restricted 7.07 0.00 restricted 7.22 0.00 restricted 7.30 0.00 restricted 7.47 0.00 restricted 7.57 0.00 restricted 7.82 0.00 restricted 7.95 0.00 restricted 8.09 0.00 restricted 8.13 0.00 restricted 8.37 0.00 restricted 8.48 0.00 restricted 8.71 0.00 restricted 8.72 0.00 restricted 8.86 0.00 restricted 8.96 0.00 restricted 8.98 0.00 restricted 9.11 0.00 restricted 9.20 0.00 restricted 9.35 0.00 restricted 9.51 0.00 restricted 9.56 0.00 restricted 9.77 0.00 restricted 9.81 0.00 restricted 10.03 0.00 restricted 10.20 0.00 restricted 10.37 0.00 restricted 10.69 0.00 restricted 10.90 0.00 restricted 11.14 0.00 restricted 11.36 0.00 restricted 11.52 0.00 restricted 11.75 0.00 restricted 12.13 0.00 restricted 12.29 0.00 restricted 12.57 0.00 restricted 12.79 0.00 restricted 12.95 0.00 restricted 13.40 0.00 restricted 13.48 0.00 restricted 13.70 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 66 Total number of negative frequencies = 0 Number of lowest frequencies = 17 (frequency threshold = 500 ) Exact dos norm = 60.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 60.00 17.00 60.00 50.00 59.54 16.54 60.00 100.00 58.65 15.65 60.00 Generating IR Spectra Writing vibrational density of states (DOS) to vdos.dat Writing model vibrational density of states (DOS_FIXED) to vdos-model.dat Writing IR spectra to irdos.dat Temperature= 298.15 zero-point correction to energy = 93.493 kcal/mol ( 0.148990) vibrational contribution to enthalpy correction = 100.564 kcal/mol ( 0.160260) vibrational contribution to Entropy = 45.548 cal/mol-k hindered rotor enthalpy correction = 0.000 kcal/mol ( 0.000000) hindered rotor entropy correction = 0.000 cal/mol-k
DOS sigma = 10.000000
- vibrational DOS enthalpy correction = 0.160264 kcal/mol ( 100.567 kcal/mol)
- model vibrational DOS enthalpy correction = 0.160259 kcal/mol ( 100.564 kcal/mol)
- vibrational DOS Entropy = 0.000073 ( 45.715 cal/mol-k)
- model vibrational DOS Entropy = 0.000073 ( 45.704 cal/mol-k)
- original gas Energy = -831.899559 (-522024.851 kcal/mol)
- original gas Enthalpy = -831.735524 (-521921.917 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -831.735520 (-521921.915 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -831.735525 (-521921.918 kcal/mol, delta= -0.000)
- original gas Entropy = 0.000191 ( 119.669 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000191 ( 119.836 cal/mol-k,delta= 0.167)
- model DOS gas Entropy = 0.000191 ( 119.825 cal/mol-k,delta= 0.156)
- original gas Free Energy = -831.792383 (-521957.597 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -831.792458 (-521957.644 kcal/mol, delta= -0.047)
- model DOS gas Free Energy = -831.792458 (-521957.644 kcal/mol, delta= -0.047)
- original sol Free Energy = -831.875137 (-522009.525 kcal/mol)
- unadjusted DOS sol Free Energy = -831.875212 (-522009.573 kcal/mol)
- model DOS sol Free Energy = -831.875212 (-522009.572 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.159979 kcal/mol ( 100.388 kcal/mol)
- model vibrational DOS enthalpy correction = 0.160473 kcal/mol ( 100.698 kcal/mol)
- vibrational DOS Entropy = 0.000074 ( 46.295 cal/mol-k)
- model vibrational DOS Entropy = 0.000076 ( 47.443 cal/mol-k)
- original gas Energy = -831.899559 (-522024.851 kcal/mol)
- original gas Enthalpy = -831.735524 (-521921.917 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -831.735805 (-521922.094 kcal/mol, delta= -0.176)
- model DOS gas Enthalpy = -831.735311 (-521921.783 kcal/mol, delta= 0.134)
- original gas Entropy = 0.000191 ( 119.669 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000192 ( 120.416 cal/mol-k,delta= 0.747)
- model DOS gas Entropy = 0.000194 ( 121.564 cal/mol-k,delta= 1.895)
- original gas Free Energy = -831.792383 (-521957.597 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -831.793019 (-521957.995 kcal/mol, delta= -0.399)
- model DOS gas Free Energy = -831.793070 (-521958.028 kcal/mol, delta= -0.431)
- original sol Free Energy = -831.875137 (-522009.525 kcal/mol)
- unadjusted DOS sol Free Energy = -831.875772 (-522009.924 kcal/mol)
- model DOS sol Free Energy = -831.875824 (-522009.956 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.159431 kcal/mol ( 100.045 kcal/mol)
- model vibrational DOS enthalpy correction = 0.160904 kcal/mol ( 100.969 kcal/mol)
- vibrational DOS Entropy = 0.000069 ( 43.434 cal/mol-k)
- model vibrational DOS Entropy = 0.000074 ( 46.708 cal/mol-k)
- original gas Energy = -831.899559 (-522024.851 kcal/mol)
- original gas Enthalpy = -831.735524 (-521921.917 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -831.736353 (-521922.437 kcal/mol, delta= -0.520)
- model DOS gas Enthalpy = -831.734880 (-521921.513 kcal/mol, delta= 0.404)
- original gas Entropy = 0.000191 ( 119.669 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000187 ( 117.555 cal/mol-k,delta= -2.114)
- model DOS gas Entropy = 0.000193 ( 120.828 cal/mol-k,delta= 1.159)
- original gas Free Energy = -831.792383 (-521957.597 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -831.792207 (-521957.486 kcal/mol, delta= 0.111)
- model DOS gas Free Energy = -831.792289 (-521957.538 kcal/mol, delta= 0.059)
- original sol Free Energy = -831.875137 (-522009.525 kcal/mol)
- unadjusted DOS sol Free Energy = -831.874960 (-522009.415 kcal/mol)
- model DOS sol Free Energy = -831.875043 (-522009.467 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.356
2 -0.000 0.379
3 0.000 0.465
4 0.000 0.415
5 0.000 0.914
6 0.000 0.525
7 42.130 0.152
8 54.650 0.033
9 64.370 0.002
10 104.390 0.433
11 135.270 0.742
12 141.860 0.190
13 158.850 0.259
14 165.830 0.625
15 189.520 0.813
16 250.070 5.023
17 257.110 1.677
18 316.260 0.069
19 335.100 0.139
20 349.540 0.223
21 358.180 0.373
22 399.780 1.024
23 459.640 0.086
24 516.340 0.522
25 571.950 5.225
26 590.820 2.859
27 601.740 0.833
28 650.060 25.610
29 686.140 6.394
30 718.360 2.854
31 724.530 2.301
32 767.330 52.210
33 791.880 3.538
34 801.560 3.437
35 817.500 3.124
36 840.690 1.791
37 919.820 4.717
38 1010.900 12.730
39 1046.660 16.135
40 1059.820 0.455
41 1124.250 4.946
42 1163.070 0.244
43 1179.700 25.083
44 1209.070 7.070
45 1218.150 7.772
46 1221.650 8.695
47 1324.570 40.356
48 1340.910 119.608
49 1360.020 1.763
50 1368.480 61.019
51 1384.990 12.209
52 1458.140 2.513
53 1486.100 0.720
54 1495.970 0.709
55 1499.190 39.594
56 1504.780 5.742
57 1514.130 65.497
58 1544.400 25.519
59 1580.660 15.450
60 3001.550 19.601
61 3057.400 10.868
62 3071.930 11.655
63 3103.380 9.337
64 3225.800 0.367
65 3281.980 1.783
66 3811.360 2.225
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = YYWFJAYPJQMLOT-ZCFIWIBFSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
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KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
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