AMS 2021.106 r99350 2021-12-03 2023-12-15T10:48:44.000 GEOMETRY OPTIMIZATION DFT PBE0 == Not Default == 2878.181505 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Restricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 37.50000 2.76000 1 3 1624.28297906 4451.09830071 Acetonitrile DFT Restricted Restricted Point Charge Nuclei Frozen Orbital(s) Task GeometryOptimization System Atoms P 0.0 0.0 0.0 adf.R=1.850 W 2.522764883569859 2.522764883569859 0.09600459685606959 adf.R=1.992 W -2.522764883569859 2.522764883569859 -0.09600459685606959 adf.R=1.992 W -2.522764883569859 -2.522764883569859 0.09600459685606959 adf.R=1.992 W 2.522764883569859 -2.522764883569859 -0.09600459685606959 adf.R=1.992 W 0.09600459685606959 2.522764883569859 2.522764883569859 adf.R=1.992 W -0.09600459685606959 -2.522764883569859 2.522764883569859 adf.R=1.992 W 0.09600459685606959 -2.522764883569859 -2.522764883569859 adf.R=1.992 W -0.09600459685606959 2.522764883569859 -2.522764883569859 adf.R=1.992 W -2.522764883569859 0.09600459685606959 -2.522764883569859 adf.R=1.992 W 2.522764883569859 -0.09600459685606959 -2.522764883569859 adf.R=1.992 W 2.522764883569859 0.09600459685606959 2.522764883569859 adf.R=1.992 W -2.522764883569859 -0.09600459685606959 2.522764883569859 adf.R=1.992 O 0.8870729726052197 0.8870729726052197 0.8870729726052197 adf.R=1.517 O -0.8870729726052197 0.8870729726052197 -0.8870729726052197 adf.R=1.517 O -0.8870729726052197 -0.8870729726052197 0.8870729726052197 adf.R=1.517 O 0.8870729726052197 -0.8870729726052197 -0.8870729726052197 adf.R=1.517 O 1.153479821918486 1.153479821918486 -2.983596583675814 adf.R=1.517 O -1.153479821918486 1.153479821918486 2.983596583675814 adf.R=1.517 O -1.153479821918486 -1.153479821918486 -2.983596583675814 adf.R=1.517 O 1.153479821918486 -1.153479821918486 2.983596583675814 adf.R=1.517 O -2.983596583675814 1.153479821918486 1.153479821918486 adf.R=1.517 O 2.983596583675814 -1.153479821918486 1.153479821918486 adf.R=1.517 O -2.983596583675814 -1.153479821918486 -1.153479821918486 adf.R=1.517 O 2.983596583675814 1.153479821918486 -1.153479821918486 adf.R=1.517 O -1.153479821918486 -2.983596583675814 -1.153479821918486 adf.R=1.517 O 1.153479821918486 2.983596583675814 -1.153479821918486 adf.R=1.517 O 1.153479821918486 -2.983596583675814 1.153479821918486 adf.R=1.517 O -1.153479821918486 2.983596583675814 1.153479821918486 adf.R=1.517 O 1.477653595501832 1.477653595501832 3.342247105770227 adf.R=1.517 O -1.477653595501832 1.477653595501832 -3.342247105770227 adf.R=1.517 O -1.477653595501832 -1.477653595501832 3.342247105770227 adf.R=1.517 O 1.477653595501832 -1.477653595501832 -3.342247105770227 adf.R=1.517 O 3.342247105770227 1.477653595501832 1.477653595501832 adf.R=1.517 O -3.342247105770227 -1.477653595501832 1.477653595501832 adf.R=1.517 O 3.342247105770227 -1.477653595501832 -1.477653595501832 adf.R=1.517 O -3.342247105770227 1.477653595501832 -1.477653595501832 adf.R=1.517 O -1.477653595501832 3.342247105770227 -1.477653595501832 adf.R=1.517 O 1.477653595501832 -3.342247105770227 -1.477653595501832 adf.R=1.517 O 1.477653595501832 3.342247105770227 1.477653595501832 adf.R=1.517 O -1.477653595501832 -3.342247105770227 1.477653595501832 adf.R=1.517 O 3.705007586151599 3.705007586151599 -0.1886698637638417 adf.R=1.517 O -3.705007586151599 3.705007586151599 0.1886698637638417 adf.R=1.517 O -3.705007586151599 -3.705007586151599 -0.1886698637638417 adf.R=1.517 O 3.705007586151599 -3.705007586151599 0.1886698637638417 adf.R=1.517 O -0.1886698637638417 3.705007586151599 3.705007586151599 adf.R=1.517 O 0.1886698637638417 -3.705007586151599 3.705007586151599 adf.R=1.517 O -0.1886698637638417 -3.705007586151599 -3.705007586151599 adf.R=1.517 O 0.1886698637638417 3.705007586151599 -3.705007586151599 adf.R=1.517 O -3.705007586151599 -0.1886698637638417 -3.705007586151599 adf.R=1.517 O 3.705007586151599 0.1886698637638417 -3.705007586151599 adf.R=1.517 O 3.705007586151599 -0.1886698637638417 3.705007586151599 adf.R=1.517 O -3.705007586151599 0.1886698637638417 3.705007586151599 adf.R=1.517 End Charge -3.0 BondOrders 1 14 2.0 1 15 2.0 1 16 2.0 1 17 2.0 2 25 1.0 2 27 1.0 2 34 1.0 2 40 1.0 2 42 1.0 3 22 1.0 3 29 1.0 3 37 1.0 3 38 1.0 3 43 1.0 4 24 1.0 4 26 1.0 4 35 1.0 4 41 1.0 4 44 1.0 5 23 1.0 5 28 1.0 5 36 1.0 5 39 1.0 5 45 1.0 6 19 1.0 6 29 1.0 6 30 1.0 6 40 1.0 6 46 1.0 7 21 1.0 7 28 1.0 7 32 1.0 7 41 1.0 7 47 1.0 8 20 1.0 8 26 1.0 8 33 1.0 8 39 1.0 8 48 1.0 9 18 1.0 9 27 1.0 9 31 1.0 9 38 1.0 9 49 1.0 10 20 1.0 10 24 1.0 10 31 1.0 10 37 1.0 10 50 1.0 11 18 1.0 11 25 1.0 11 33 1.0 11 36 1.0 11 51 1.0 12 21 1.0 12 23 1.0 12 30 1.0 12 34 1.0 12 52 1.0 13 19 1.0 13 22 1.0 13 32 1.0 13 35 1.0 13 53 1.0 End End Engine ADF Basis Type TZP Core None End XC Hybrid PBE0 End Solvation Surf Delley Solv name=Acetonitrile cav0=0.0 cav1=0.0067639 Charged method=CONJ C-Mat POT SCF VAR ALL CSMRSP End EndEngine T(D) -3 SCF CONVERGED 2878.181505 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T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 -22.07708809 -600.748453 -3 GEOMETRY CONVERGED A1 T2 T1 E T2 A1 T2 T1 T2 E A2 T1 T1 T2 E E T1 T2 T2 A1 E T1 T2 T2 A1 A1 T2 T1 E T2 T2 T1 E A1 T2 T2 A1 T2 T1 E A2 T1 T2 T1 E A1 T2 T1 E A1 T2 T2 E T1 T2 A1 T1 E T1 T2 A2 A2 T1 T1 T2 E T1 T2 E A1 T2 T2 E T1 T2 A1 T2 A1 T2 A1 T1 E T2 A1 T2 T1 E T2 A1 T2 T1 E T2 T1 E A2 T1 T2 E T1 T2 T2 A1 E T1 T2 T2 A1 T2 T1 E A1 T1 T1 E T2 T2 A2 T1 E T2 T2 A1 E T1 T2 A1 T2 A2 T1 T1 T2 E A1 T2 A1 T2 T2 E T1 A1 T2 T2 E T1 A1 T2 T2 E T1 T1 T2 E A2 T1 A1 T2 T2 T1 E T2 E T1 A1 T2 T1 T2 E A2 T1 T2 E T1 T1 E T2 T1 A2 A1 T2 T2 E T1 T1 A2 A1 T2 T2 T1 E A1 T2 A1 T2 T2 T1 E E T2 T1 T1 A1 T2 E A1 T2 T2 A1 T2 A2 T1 T1 E T2 A1 T2 E T2 A1 T2 T1 T2 T1 E T2 E T1 T2 A1 E T1 T2 T2 A2 T1 E E T2 T1 A2 A1 A1 T1 T1 T2 T2 T2 E T2 T1 T1 E T2 A1 T2 T1 E E T1 T2 A2 T1 T2 T1 E T2 A1 E T2 T1 T2 A1 A1 T2 A1 T2 T1 T2 T2 E E T1 E T2 A1 T1 T2 A1 T1 T2 T2 A1 E T1 T2 E A1 A2 T1 T2 T2 E T2 A2 A1 T1 T2 T1 A1 T2 T2 E E T1 T2 T1 E T1 T2 A1 T2 A2 T1 T2 T1 E T2 E A2 E T1 T2 T1 A1 E T2 T1 A1 T2 A1 E T2 A1 T2 A1 E T1 T2 T2 T2 T2 T1 T2 A1 E T1 T2 T1 T2 E T1 A1 T2 E T2 T2 A2 A1 E T1 T1 T2 E T1 T1 T2 E A1 T2 T1 E T2 A1 T1 T2 T1 E A2 T2 T2 T2 E T1 T2 A1 E A1 T2 T1 T1 A2 T2 E T1 A2 T1 T2 E T1 T2 T2 E A1 T2 E T1 E A1 T1 T1 T2 T2 T2 T1 A2 T1 T2 T1 T2 E E T1 A1 T1 E T2 T2 A2 T2 T1 E A1 T2 T1 T2 E T1 A2 A1 T2 E T1 T2 T1 E T2 T1 T2 A1 E E T1 T2 A2 T1 T2 T1 T2 A1 A2 E T2 T1 T2 A1 T2 T1 T2 E T1 T2 A2 T2 E A1 T1 E T1 T2 A1 T1 T2 E E A1 T1 T2 T2 T1 E T2 T1 A1 T2 T2 E A2 T1 E T2 T1 T2 T1 A1 E A2 T2 T2 T1 E T2 T1 A1 T2 T2 E T1 A1 T1 T2 E T2 A1 T1 T2 E T1 T2 E T1 A2 T2 A1 T2 A1 A1 T1 E T2 T2 T1 E T2 A1 A2 T2 E T1 T1 T2 E T1 A2 T2 A1 T1 T2 T1 E T2 T2 T1 A1 E T2 T2 E A1 T1 T2 A1 T2 T2 A1 T1 T1 E T2 A2 E T2 A1 E T1 T2 E T2 T1 A1 T2 E T2 T1 E T1 T2 A1 T1 T2 T2 E T1 T2 E T1 T2 T1 A2 T2 T1 A2 E A1 T2 T1 A1 T2 T2 A2 A1 E T2 T1 T1 E T1 T1 T2 E T2 T2 E T1 T2 A1 E T2 T1 T1 A2 A1 T2 A1 T2 E T1 T2 T1 A2 T2 A1 E T1 T2 T2 E T1 T2 A1 E T2 E T2 T1 T2 T1 A1 T2 T1 E A1 T2 T2 A1 E T1 T2 T2 A1 T1 T2 E T1 T2 A2 A1 E T1 T2 T1 E A2 T1 T2 T1 T2 E A2 T1 E T2 T2 T1 A1 A1 T2 T2 E T1 A1 T2 T1 E T2 A1 T2 E T1 T2 T2 T1 A2 A1 E T1 T2 T2 T1 E T2 A1 A2 T2 E T1 T2 T1 A1 E T1 T1 T2 E T2 T2 E T1 T2 A1 E T2 T1 T1 A2 T2 A1 E T2 E T2 T1 T2 T1 A1 T2 T1 E A1 T2 T2 A1 A1 A1 T2 T1 T2 E A1 T2 E T1 T2 T2 T1 A2 A1 E T1 T2 T2 T1 E A1 T2 T1 T2 E A1 T2 E T1 T2 T2 T1 A2 A1 E T1 T2 T2 T1 E A1 T2 T1 T2 E A1 T2 T1 T2 E 1 1 1 1 2 2 4 2 3 2 1 3 5 5 3 4 4 6 7 3 5 6 8 9 4 5 10 7 6 11 12 8 7 6 13 14 7 15 9 8 2 10 16 11 9 8 17 12 10 9 18 19 11 13 20 10 14 12 15 21 3 4 16 17 22 13 18 23 14 11 24 25 15 19 26 12 27 13 28 14 20 16 29 15 30 21 17 31 16 32 22 18 33 23 19 5 24 34 20 25 35 36 17 21 26 37 38 18 39 27 22 19 28 29 23 40 41 6 30 24 42 43 20 25 31 44 21 45 7 32 33 46 26 22 47 23 48 49 27 34 24 50 51 28 35 25 52 53 29 36 37 54 30 8 38 26 55 56 39 31 57 32 40 27 58 41 59 33 9 42 60 34 43 44 35 61 45 10 28 62 63 36 46 47 11 29 64 65 48 37 30 66 31 67 68 49 38 39 69 50 51 32 70 40 33 71 72 34 73 12 52 53 41 74 35 75 42 76 36 77 54 78 55 43 79 44 56 80 37 45 57 81 82 13 58 46 47 83 59 14 38 39 60 61 84 85 86 48 87 62 63 49 88 40 89 64 50 51 65 90 15 66 91 67 52 92 41 53 93 68 94 42 43 95 44 96 69 97 98 54 55 70 56 99 45 71 100 46 72 101 102 47 57 73 103 58 48 16 74 104 105 59 106 17 49 75 107 76 50 108 109 60 61 77 110 78 62 79 111 51 112 18 80 113 81 63 114 64 19 65 82 115 83 52 66 116 84 53 117 54 67 118 55 119 56 68 85 120 121 122 123 86 124 57 69 87 125 88 126 70 89 58 127 71 128 129 20 59 72 90 91 130 73 92 93 131 74 60 132 94 75 133 61 95 134 96 76 21 135 136 137 77 97 138 62 78 63 139 98 99 22 140 79 100 23 101 141 80 102 142 143 81 64 144 82 103 83 65 104 105 145 146 147 106 24 107 148 108 149 84 85 109 66 110 86 150 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W P O O O O W O W W O O O 1.477 0.00 98 T2:1 37.32 37.19 8.20 5.19 -4.93 3.76 -3.66 2.69 2.61 2.37 -2.27 1.90 1.75 -1.36 1.27 1.23 1.22 1.14 1.08 7 6 3 3 5 3 5 1 5 3 3 1 1 4 7 3 3 1 2 S S D:xy D:yz P:z D:z2 P:y P:x P:x D:yz S P:y P:x D:xz S D:z2 D:xz P:x S 1.678 -6.463 -4.382 -4.382 0.094 -4.382 0.094 -9.955 0.094 -4.382 23.286 -9.955 -9.955 4.723 1.678 -4.382 -4.382 -9.955 -27.198 0.00 2.00 0.80 0.80 0.00 0.80 0.00 1.33 0.00 0.80 0.00 1.33 1.33 0.00 0.00 0.80 0.80 1.33 2.00 6 6 2 6 2 2 6 42 2 2 46 42 30 2 2 6 2 14 46 W W W W W W W O W W O O O W W W W O O 1.477 0.00 98 T2:2 37.32 37.19 8.20 5.19 -4.93 3.76 -3.66 2.69 2.61 2.37 -2.27 1.90 1.75 -1.36 1.27 1.23 1.22 1.14 1.08 7 6 3 3 5 3 5 1 5 3 3 1 1 4 7 3 3 1 2 S S D:xy D:xz P:z D:z2 P:x P:y P:y D:xz S P:x P:y D:yz S D:z2 D:yz P:y S 1.678 -6.463 -4.382 -4.382 0.094 -4.382 0.094 -9.955 0.094 -4.382 23.286 -9.955 -9.955 4.723 1.678 -4.382 -4.382 -9.955 -27.198 0.00 2.00 0.80 0.80 0.00 0.80 0.00 1.33 0.00 0.80 0.00 1.33 1.33 0.00 0.00 0.80 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