AMS 2021.101 r94406 2021-05-14 2025-08-26T12:55:54.000 GEOMETRY OPTIMIZATION DFT PBEc PBEx PBEc PBEx 561.683434 AuxInfo=1/1/N:3;4;6;7;8;9;10;11;12;13;5;1;2/rA:13nTcTcClClOClClClClClClClCl/rB:;s2;s1;s1s2;s2;s2;s2;s1;s1;s1;s1;s2;/rC:0,0,-1.8239;0,0,1.8239;-1.7084,1.7084,1.9616;0,0,-4.3041;;1.7084,1.7084,1.9616;0,0,4.3041;-1.7084,-1.7084,1.9616;-1.7084,-1.7084,-1.9616;1.7084,1.7084,-1.9616;1.7084,-1.7084,-1.9616;-1.7084,1.7084,-1.9616;1.7084,-1.7084,1.9616;/R:/0/N:3,6,7,8,13,4,9,10,11,12,5,2,1/E:(1,2,3,4,5,6,7,8,9,10)(12,13)/CRV:12.6,13.6 Unrestricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 78.39000 1.93000 1 3 1038.36654541 2497.18980860 Water DFT PW92 == Not Default == UNrestricted Restricted Point Charge Nuclei Frozen Orbital(s) Task GeometryOptimization System Atoms Tc 0.0 0.0 -1.852601829999999 adf.R=1.967 Tc 0.0 0.0 1.852601830000001 adf.R=1.967 Cl -1.67776455 1.67776455 1.96033781 adf.R=2.05 Cl 0.0 0.0 -4.23984125 adf.R=2.05 O 0.0 0.0 0.0 adf.R=1.72 Cl 1.67776455 1.67776455 1.96033781 adf.R=2.05 Cl 0.0 0.0 4.239841250000001 adf.R=2.05 Cl -1.67776455 -1.67776455 1.96033781 adf.R=2.05 Cl -1.67776455 -1.67776455 -1.96033781 adf.R=2.05 Cl 1.67776455 1.67776455 -1.96033781 adf.R=2.05 Cl 1.67776455 -1.67776455 -1.96033781 adf.R=2.05 Cl -1.67776455 1.67776455 -1.96033781 adf.R=2.05 Cl 1.67776455 -1.67776455 1.96033781 adf.R=2.05 End Charge -4 BondOrders 1 4 1.0 1 5 1.0 1 9 1.0 1 10 1.0 1 11 1.0 1 12 1.0 2 3 1.0 2 5 1.0 2 6 1.0 2 7 1.0 2 8 1.0 2 13 1.0 End End Engine ADF Basis Type TZP Core Small End SpinPolarization 2 XC GGA PBE End Unrestricted Yes Solvation Surf Delley Solv name=Water cav0=0.0 cav1=0.0067639 Charged method=CONJ C-Mat POT SCF VAR ALL CSMRSP End NumericalQuality Good EndEngine D(4H) -4 2 SCF CONVERGED 561.683434 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A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A2.g A2.g A2.g A2.g A2.g A2.g A2.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 A1.u A1.u A1.u A1.u A1.u A1.u A1.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A2.g A2.g A2.g A2.g A2.g A2.g A2.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 A1.u A1.u A1.u A1.u A1.u A1.u A1.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B -2.72757794 -74.221212 -4 GEOMETRY CONVERGED A2.u B1.u E1.g B2.g A1.g E1.u A2.u B1.u E1.g B2.g A1.g E1.u A2.u A1.g A2.u A1.g A2.u A1.g B1.u B2.g E1.g E1.u A2.u A1.g B1.u B2.g E1.g E1.u B2.u A1.u E1.g A2.g E1.u B1.g B2.u A1.u E1.g A2.g E1.u B1.g A2.u E1.g B1.u A1.g B2.g E1.u A2.u E1.g B1.u A1.g E1.u B2.g A2.u A1.g A2.u A1.g E1.g E1.u E1.g E1.u A1.g A2.u A1.g A2.u E1.u E1.g A1.g A2.u A1.g A2.u E1.u E1.g A1.g A1.g A1.g A2.u A1.g A2.u B2.g E1.u B2.g B1.u E1.u E1.g B1.u E1.g A2.u A2.u A1.g A1.g A2.u A2.u E1.u E1.u A1.g A2.u B2.g A1.g B1.u A2.u B2.g B1.u B1.g B2.u A1.g A1.g B1.g E1.g E1.u B2.u E1.g E1.u A2.u A2.u E1.g E1.g E1.u E1.u A1.g A1.g B2.g B2.g E1.u E1.u E1.g E1.g A2.u A2.u B1.u B1.u A2.g E1.u E1.u A1.u A2.g A1.u E1.g E1.g B1.g B2.u E1.g E1.g B1.g B2.u E1.u E1.u B2.g B1.u A1.g B2.g B1.u A1.g A2.u A2.u A1.g A1.g A2.u A2.u E1.u E1.u A1.g A1.g B2.g B2.g A1.g A2.u A1.g A2.u E1.g E1.g A2.u A2.u B1.u B1.u A1.g A1.g E1.u B1.g E1.u B1.g A1.g A1.g E1.g E1.g E1.u E1.u A2.u A2.u B1.g E1.u E1.u B2.u B2.u B1.g E1.u E1.g E1.g E1.u A1.g A1.g B2.u B2.g B2.g B2.u E1.g E1.g E1.u E1.u A2.u A2.u A2.u A2.u B2.g A1.g B2.g A1.g A2.g A2.g B1.u B1.u E1.g E1.g A1.u A1.u E1.g E1.g E1.u E1.u E1.g E1.g A2.u E1.u A2.u E1.u A1.g A1.g B1.g B1.g B2.g B2.g B1.u B1.u B2.u B2.u A1.g A1.g A2.u A2.u E1.g E1.g E1.u E1.u A2.g A2.g B1.u B2.g B1.u B2.g A1.u B1.g B2.u B1.g B2.u A1.u A2.u A2.u B1.u B1.u E1.g E1.g B2.g B2.g E1.u E1.u A2.g A2.g E1.g E1.g B1.u B1.u A1.u A1.u E1.u E1.u E1.g A1.g A1.g E1.g A1.g A1.g B2.g B2.g E1.u E1.u A2.u A2.u B1.g B1.g A1.g B1.u B1.u A1.g A2.u A2.u B2.g B2.g A2.u A2.u E1.g E1.g A1.g A1.g E1.u E1.u B2.u A2.u A2.u B2.u E1.g E1.g A1.g A1.g B1.u B1.u A2.u A2.u E1.u E1.u A1.g A1.g E1.u E1.u E1.g E1.g A2.u A2.u B1.g B1.g E1.g E1.g B2.g B2.g B1.g B1.g E1.u E1.u B2.u B2.u B2.g B2.g A1.g A1.g A2.u A2.u E1.g E1.g B1.u B1.u E1.u E1.u A1.g A1.g A1.g A1.g E1.g E1.g E1.u E1.u B1.g B1.g A2.g B2.g B2.g A2.g B2.u B2.u E1.u E1.u E1.g A2.u E1.g A2.u A1.u A1.u E1.u E1.u E1.g E1.g A1.g A1.g A2.u A2.u E1.g E1.g B1.u B1.u A1.g A1.g A2.u A2.u B1.u B1.u B2.g B2.g A2.u A2.u A1.g A1.g E1.u E1.u A2.u A2.u A1.g A1.g E1.g E1.g B2.g B2.g B1.u B1.u A2.u A2.u A1.g A1.g A1.g A1.g A2.u A2.u E1.u E1.u A1.g A1.g E1.u E1.u E1.g E1.g A2.u A2.u A2.u A2.u E1.u E1.u A1.g A1.g A2.u A2.u A1.g A1.g E1.g E1.g B2.g B2.g B1.u B1.u A2.u A2.u B1.g B1.g E1.u E1.u E1.g E1.g E1.u E1.u A1.g A1.g B2.u B2.u B2.g B2.g E1.g E1.g E1.u E1.u A2.g A2.g A1.u A1.u E1.u E1.u E1.g E1.g B1.u B1.u A1.g A1.g A2.u A2.u E1.g E1.g B2.g B2.g A2.u A2.u A1.g A1.g A2.u A2.u B1.u B1.u A1.g A1.g 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 2 2 2 2 3 3 2 2 2 2 1 1 3 1 3 1 1 1 3 1 3 1 4 4 3 4 3 4 4 4 3 4 4 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 6 6 8 8 9 8 9 8 4 7 4 4 7 7 4 7 9 9 10 10 10 10 8 8 11 11 5 11 5 11 5 5 2 2 12 12 2 8 9 2 8 9 12 12 9 9 10 10 13 13 6 6 11 11 10 10 13 13 6 6 2 12 12 2 2 2 11 11 3 3 12 12 3 3 13 13 7 7 14 7 7 14 14 14 15 15 15 15 14 14 16 16 8 8 17 16 17 16 13 13 17 17 8 8 18 18 15 4 15 4 19 19 14 14 16 16 18 18 5 17 17 4 4 5 18 15 15 18 20 20 5 9 9 5 16 16 19 19 19 19 20 20 10 21 10 21 3 3 9 9 17 17 3 3 18 18 20 20 19 19 21 21 21 21 22 22 6 6 11 11 10 10 6 6 23 23 22 22 20 20 22 22 4 4 11 12 11 12 4 7 7 7 7 4 23 23 12 12 21 21 13 13 23 23 5 5 22 22 13 13 5 5 24 24 23 24 24 23 25 25 14 14 25 25 24 24 8 8 26 14 14 26 25 25 15 15 26 26 24 24 27 27 26 26 8 27 27 8 25 25 28 28 15 15 28 28 27 27 29 29 28 28 26 26 29 29 9 9 27 27 16 16 10 10 29 29 9 9 17 17 30 30 30 30 28 28 16 16 30 30 31 31 32 32 29 29 31 31 11 11 6 18 18 6 10 10 32 32 30 31 30 31 6 6 33 33 31 31 33 33 32 32 32 32 17 17 34 34 33 33 18 18 19 19 34 34 35 35 34 34 35 35 36 36 33 33 20 20 19 19 36 36 37 37 38 38 37 37 35 35 39 39 36 36 34 34 38 38 39 39 37 37 40 40 40 40 41 41 35 35 21 21 20 20 41 41 12 12 38 38 36 36 39 39 42 42 11 11 22 22 37 37 40 40 7 7 7 7 41 41 38 38 21 21 43 43 42 42 39 39 23 23 43 43 44 44 44 44 22 22 45 45 A A A A A A B B B B B B B B A A B B B B B B A A A A A A A A A A A A B B B B B B A A A A A A B B B B B B B B A A B B A A A A B B A A A A B B B B B A A A B B A A B A B A B B B A B A A B A B A A A B A B B B A A A B B A A B B B A B A B B A A B A B A B A B A B A B A A B A B B A B A A A B B B A B A A A B B B A B A B A B A B A B A B A A B B A B A B A B A B A A B B A B A B A B A B A A B A B B A A B B A B A A B B A B A B A B A B B A A B A B A B A B A B A B A B A B A A B B A B A B B A B A A B A B A B A B A B A B A A B B A A A B B B A B A B A B A B A B A B A B A B A B A B A A B B A B A B A B A B A B A A B B A B A B A B A B A B A B A A B B A B A B A B A B A B A B A B A B A B A B A B B A A B A B A B A B A B A B A B A B A B B A A B A B A B A B A A B B A B A B A A B B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B B A A B A B B A A B A B B A A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B B A A B 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3 Cl Cl Cl -5.809 1.00 12 E1.u:2 57.32 39.81 2.27 2 2 2 P:y P:z P:x -8.622 -8.622 -8.622 1.67 1.67 1.67 4 3 3 Cl Cl Cl -5.795 1.00 2 A1.u 101.79 -1.91 2 3 P:x P:x -8.622 5.919 1.67 0.00 3 3 Cl Cl -5.688 1.00 11 E1.g:1 67.67 26.58 3.73 2.14 1.18 2 2 1 2 2 P:y P:z D:yz P:x P:y -8.622 -8.622 -6.613 -8.622 -8.622 1.67 1.67 1.00 1.67 1.67 4 3 1 3 3 Cl Cl Tc Cl Cl -5.688 1.00 11 E1.g:2 67.67 26.58 3.73 2.14 1.18 2 2 1 2 2 P:x P:z D:xz P:y P:x -8.622 -8.622 -6.613 -8.622 -8.622 1.67 1.67 1.00 1.67 1.67 4 3 1 3 3 Cl Cl Tc Cl Cl -4.771 1.00 3 B1.g 63.19 36.26 1.13 -1.07 1 2 1 2 D:x2-y2 P:x D:x2-y2 D:x2-y2 -6.613 -8.622 10.369 3.846 1.00 1.67 0.00 0.00 1 3 3 1 Tc Cl Cl Tc -4.724 1.00 3 B2.u 62.71 36.98 1.10 1 2 1 D:x2-y2 P:x D:x2-y2 -6.613 -8.622 10.369 1.00 1.67 0.00 1 3 3 Tc Cl Cl -4.511 1.00 12 E1.g:1 63.92 31.38 2.86 1 2 2 D:yz P:z P:y -6.613 -8.622 -8.622 1.00 1.67 1.67 1 3 4 Tc Cl Cl -4.511 1.00 12 E1.g:2 63.92 31.38 2.86 1 2 2 D:xz P:z P:x -6.613 -8.622 -8.622 1.00 1.67 1.67 1 3 4 Tc Cl Cl -3.173 0.00 13 E1.u:1 67.60 24.45 4.10 3.95 -2.64 1.81 -1.61 1 1 2 2 2 2 2 D:xz P:x P:z P:x D:xz P:y P:x -6.613 -9.089 -8.622 -8.622 3.846 -8.622 9.585 1.00 1.33 1.67 1.67 0.00 1.67 0.00 1 13 3 4 1 3 13 Tc O Cl Cl Tc Cl O -3.173 0.00 13 E1.u:2 67.60 24.45 4.10 3.95 -2.64 1.81 -1.61 1 1 2 2 2 2 2 D:yz P:y P:z P:y D:yz P:x P:y -6.613 -9.089 -8.622 -8.622 3.846 -8.622 9.585 1.00 1.33 1.67 1.67 0.00 1.67 0.00 1 13 3 4 1 3 13 Tc O Cl Cl Tc Cl O -2.163 0.00 7 B2.g 57.55 43.47 -3.47 2.69 2.06 -2.05 1 2 3 2 1 2 D:xy P:x S S D:xy D:xy -6.613 -8.622 5.298 -20.730 10.369 3.846 1.00 1.67 0.00 2.00 0.00 0.00 1 3 3 3 3 1 Tc Cl Cl Cl Cl Tc -2.112 0.00 7 B1.u 57.40 44.13 -2.95 2.56 -2.12 2.05 -1.75 1 2 3 2 2 1 3 D:xy P:x S S D:xy D:xy P:x -6.613 -8.622 5.298 -20.730 3.846 10.369 5.919 1.00 1.67 0.00 2.00 0.00 0.00 0.00 1 3 3 3 1 3 3 Tc Cl Cl Cl Tc Cl Cl -2.031 0.00 14 A1.g 62.14 17.38 15.44 2.99 -1.58 1.15 -1.02 1 2 2 1 3 2 3 D:z2 P:x P:z S S S S -6.613 -8.622 -8.622 -24.020 5.298 -20.730 5.298 1.00 1.67 1.67 2.00 0.00 2.00 0.00 1 3 4 13 3 3 4 Tc Cl Cl O Cl Cl Cl -0.424 0.00 14 A2.u 53.52 18.50 17.10 8.81 6.72 -6.13 -2.87 -2.63 2.52 1.64 1.34 1 2 1 2 2 3 2 3 2 1 2 D:z2 P:x P:z S P:z S D:z2 P:x S D:xy P:z -6.613 -8.622 -9.089 -5.052 -8.622 5.298 3.846 5.919 -20.730 10.369 -1.119 1.00 1.67 1.33 2.00 1.67 0.00 0.00 0.00 2.00 0.00 0.00 1 3 13 1 4 3 1 3 3 3 1 Tc Cl O Tc Cl Cl Tc Cl Cl Cl Tc 0.142 0.00 15 A1.g 88.36 38.03 -24.62 -4.95 1.59 -1.48 1.05 3 2 3 3 2 4 4 S S S S S S S 0.762 -5.052 5.298 5.298 -20.730 11.077 53.552 0.00 2.00 0.00 0.00 2.00 0.00 0.00 1 1 3 4 3 1 3 Tc Tc Cl Cl Cl Tc Cl 0.619 0.00 15 A2.u 83.00 48.66 -13.73 -12.54 -7.03 -3.05 -3.00 2.25 1.89 -1.49 1.43 -1.26 1.15 1.14 3 2 3 3 2 2 3 1 3 2 2 4 2 1 S S S S P:z D:z2 P:z D:z2 P:z P:z P:z S S P:z 0.762 -5.052 5.298 5.298 -1.119 3.846 5.919 -6.613 5.919 9.585 -8.622 11.077 -20.730 -9.089 0.00 2.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.67 0.00 2.00 1.33 1 1 4 3 1 1 3 1 4 13 3 1 4 13 Tc Tc Cl Cl Tc Tc Cl Tc Cl O Cl Tc Cl O -23.536 1.00 8 A1.g 95.08 4.52 -1.57 1.40 1 1 2 1 S D:z2 D:z2 P:z -24.020 -6.613 3.846 -45.462 2.00 1.00 0.00 2.00 13 1 1 1 O Tc Tc Tc -18.802 1.00 9 A1.g 87.69 9.02 2.04 2 2 2 S S S -20.730 -20.730 -5.052 2.00 2.00 2.00 3 4 1 Cl Cl Tc -18.777 1.00 8 A2.u 84.47 12.46 1.44 2 2 2 S S S -20.730 -20.730 -5.052 2.00 2.00 2.00 3 4 1 Cl Cl Tc -18.441 1.00 4 B2.g 96.88 3.59 2 1 S D:xy -20.730 -6.613 2.00 1.00 3 1 Cl Tc -18.426 1.00 7 E1.u:1 99.15 0.72 2 2 S P:x -20.730 -1.119 2.00 0.00 3 1 Cl Tc -18.426 1.00 7 E1.u:2 99.15 0.72 2 2 S P:y -20.730 -1.119 2.00 0.00 3 1 Cl Tc -18.399 1.00 4 B1.u 97.25 3.45 2 1 S D:xy -20.730 -6.613 2.00 1.00 3 1 Cl Tc -18.378 1.00 7 E1.g:1 99.38 0.51 2 2 S P:y -20.730 -1.119 2.00 0.00 3 1 Cl Tc -18.378 1.00 7 E1.g:2 99.38 0.51 2 2 S P:x -20.730 -1.119 2.00 0.00 3 1 Cl Tc -18.227 1.00 9 A2.u 84.91 12.29 2.34 2 2 1 S S D:z2 -20.730 -20.730 -6.613 2.00 2.00 1.00 4 3 1 Cl Cl Tc -18.217 1.00 10 A1.g 88.97 8.98 1.38 2 2 1 S S D:z2 -20.730 -20.730 -6.613 2.00 2.00 1.00 4 3 1 Cl Cl Tc -11.363 1.00 10 A2.u 66.00 25.00 4.25 3.50 -2.54 1.29 1 1 2 2 2 4 P:z D:z2 D:z2 P:z S S -9.089 -6.613 3.846 -8.622 -5.052 11.077 1.33 1.00 0.00 1.67 2.00 0.00 13 1 1 4 1 1 O Tc Tc Cl Tc Tc -9.568 1.00 8 E1.u:1 63.56 26.23 8.53 -1.65 1.15 1 1 2 2 2 P:x D:xz P:z D:xz P:x -9.089 -6.613 -8.622 3.846 -8.622 1.33 1.00 1.67 0.00 1.67 13 1 3 1 4 O Tc Cl Tc Cl -9.568 1.00 8 E1.u:2 63.56 26.23 8.53 -1.65 1.15 1 1 2 2 2 P:y D:yz P:z D:yz P:y -9.089 -6.613 -8.622 3.846 -8.622 1.33 1.00 1.67 0.00 1.67 13 1 3 1 4 O Tc Cl Tc Cl -8.650 1.00 11 A1.g 77.91 8.93 6.27 2.21 1.92 1.53 2 1 2 2 3 2 P:x D:z2 S S S P:z -8.622 -6.613 -5.052 -20.730 0.762 -8.622 1.67 1.00 2.00 2.00 0.00 1.67 3 1 1 3 1 4 Cl Tc Tc Cl Tc Cl -8.570 1.00 11 A2.u 77.68 6.06 4.77 4.21 2.91 2.16 2 1 2 2 3 2 P:x D:z2 S P:z S S -8.622 -6.613 -5.052 -8.622 0.762 -20.730 1.67 1.00 2.00 1.67 0.00 2.00 3 1 1 4 1 3 Cl Tc Tc Cl Tc Cl -8.545 1.00 5 B2.g 61.08 35.26 1.67 2 1 2 P:x D:xy S -8.622 -6.613 -20.730 1.67 1.00 2.00 3 1 3 Cl Tc Cl -8.500 1.00 5 B1.u 60.97 35.25 1.62 2 1 2 P:x D:xy S -8.622 -6.613 -20.730 1.67 1.00 2.00 3 1 3 Cl Tc Cl -7.816 1.00 12 A1.g 62.30 19.09 11.16 4.40 1.01 2 2 1 2 2 P:z P:z D:z2 P:z S -8.622 -8.622 -6.613 -1.119 -20.730 1.67 1.67 1.00 0.00 2.00 4 3 1 1 4 Cl Cl Tc Tc Cl -7.759 1.00 2 B1.g 75.31 22.36 1.27 2 1 2 P:x D:x2-y2 D:x2-y2 -8.622 -6.613 3.846 1.67 1.00 0.00 3 1 1 Cl Tc Tc -7.659 1.00 2 B2.u 74.89 22.66 1.53 2 1 2 P:x D:x2-y2 D:x2-y2 -8.622 -6.613 3.846 1.67 1.00 0.00 3 1 1 Cl Tc Tc -7.626 1.00 8 E1.g:1 41.11 21.56 14.37 11.94 6.08 3.09 2 2 1 2 2 2 P:x P:y D:yz P:z P:y P:y -8.622 -8.622 -6.613 -8.622 -8.622 -1.119 1.67 1.67 1.00 1.67 1.67 0.00 3 4 1 3 3 1 Cl Cl Tc Cl Cl Tc -7.626 1.00 8 E1.g:2 41.11 21.56 14.37 11.94 6.08 3.09 2 2 1 2 2 2 P:y P:x D:xz P:z P:x P:x -8.622 -8.622 -6.613 -8.622 -8.622 -1.119 1.67 1.67 1.00 1.67 1.67 0.00 3 4 1 3 3 1 Cl Cl Tc Cl Cl Tc -7.619 1.00 9 E1.u:1 61.09 13.94 8.87 4.87 3.86 3.49 1.68 2 2 2 2 2 1 1 P:y P:x P:x P:z P:x D:xz P:x -8.622 -8.622 -8.622 -8.622 -1.119 -6.613 -9.089 1.67 1.67 1.67 1.67 0.00 1.00 1.33 3 4 3 3 1 1 13 Cl Cl Cl Cl Tc Tc O -7.619 1.00 9 E1.u:2 61.09 13.94 8.87 4.87 3.86 3.49 1.68 2 2 2 2 2 1 1 P:x P:y P:y P:z P:y D:yz P:y -8.622 -8.622 -8.622 -8.622 -1.119 -6.613 -9.089 1.67 1.67 1.67 1.67 0.00 1.00 1.33 3 4 3 3 1 1 13 Cl Cl Cl Cl Tc Tc O -7.327 1.00 12 A2.u 59.87 22.99 8.25 3.15 1.30 2 2 1 1 2 P:z P:z P:z D:z2 P:x -8.622 -8.622 -9.089 -6.613 -8.622 1.67 1.67 1.33 1.00 1.67 4 3 13 1 3 Cl Cl O Tc Cl -7.029 1.00 9 E1.g:1 39.06 32.05 11.17 10.35 5.06 2 2 1 2 2 P:x P:z D:yz P:y P:y -8.622 -8.622 -6.613 -8.622 -8.622 1.67 1.67 1.00 1.67 1.67 3 3 1 4 3 Cl Cl Tc Cl Cl -7.029 1.00 9 E1.g:2 39.06 32.05 11.17 10.35 5.06 2 2 1 2 2 P:y P:z D:xz P:x P:x -8.622 -8.622 -6.613 -8.622 -8.622 1.67 1.67 1.00 1.67 1.67 3 3 1 4 3 Cl Cl Tc Cl Cl -6.587 1.00 10 E1.u:1 41.31 23.48 20.80 13.29 1.37 2 2 2 1 2 P:z P:x P:y P:x D:xz -8.622 -8.622 -8.622 -9.089 3.846 1.67 1.67 1.67 1.33 0.00 3 4 3 13 1 Cl Cl Cl O Tc -6.587 1.00 10 E1.u:2 41.31 23.48 20.80 13.29 1.37 2 2 2 1 2 P:z P:y P:x P:y D:yz -8.622 -8.622 -8.622 -9.089 3.846 1.67 1.67 1.67 1.33 0.00 3 4 3 13 1 Cl Cl Cl O Tc -6.530 1.00 13 A1.g 76.90 18.72 2.36 1.23 2 2 1 2 P:z P:z D:z2 P:z -8.622 -8.622 -6.613 -1.119 1.67 1.67 1.00 0.00 3 4 1 1 Cl Cl Tc Tc -6.392 1.00 6 B2.g 98.98 0.73 2 2 P:z P:x -8.622 -8.622 1.67 1.67 3 3 Cl Cl -6.265 1.00 11 E1.u:1 89.83 9.10 2 2 P:x P:y -8.622 -8.622 1.67 1.67 3 3 Cl Cl -6.265 1.00 11 E1.u:2 89.83 9.10 2 2 P:y P:x -8.622 -8.622 1.67 1.67 3 3 Cl Cl -6.190 1.00 10 E1.g:1 87.65 12.20 2 2 P:y P:x -8.622 -8.622 1.67 1.67 3 3 Cl Cl -6.190 1.00 10 E1.g:2 87.65 12.20 2 2 P:x P:y -8.622 -8.622 1.67 1.67 3 3 Cl Cl -5.988 1.00 13 A2.u 73.44 21.69 2.99 2.26 1.60 -1.19 2 2 1 2 2 2 P:z P:z P:z P:z P:x P:z -8.622 -8.622 -9.089 -1.119 -8.622 9.585 1.67 1.67 1.33 0.00 1.67 0.00 3 4 13 1 3 13 Cl Cl O Tc Cl O -5.958 1.00 6 B1.u 100.35 -1.37 2 3 P:z P:z -8.622 5.919 1.67 0.00 3 3 Cl Cl -5.808 1.00 12 E1.u:1 57.01 40.20 2.34 2 2 2 P:x P:z P:y -8.622 -8.622 -8.622 1.67 1.67 1.67 4 3 3 Cl Cl Cl -5.808 1.00 12 E1.u:2 57.01 40.20 2.34 2 2 2 P:y P:z P:x -8.622 -8.622 -8.622 1.67 1.67 1.67 4 3 3 Cl Cl Cl -5.756 1.00 2 A2.g 101.60 -1.70 2 3 P:x P:x -8.622 5.919 1.67 0.00 3 3 Cl Cl -5.697 1.00 2 A1.u 101.84 -1.95 2 3 P:x P:x -8.622 5.919 1.67 0.00 3 3 Cl Cl -5.675 1.00 11 E1.g:1 64.27 30.83 2.98 2.16 1.21 2 2 1 2 2 P:y P:z D:yz P:x P:y -8.622 -8.622 -6.613 -8.622 -8.622 1.67 1.67 1.00 1.67 1.67 4 3 1 3 3 Cl Cl Tc Cl Cl -5.675 1.00 11 E1.g:2 64.27 30.83 2.98 2.16 1.21 2 2 1 2 2 P:x P:z D:xz P:y P:x -8.622 -8.622 -6.613 -8.622 -8.622 1.67 1.67 1.00 1.67 1.67 4 3 1 3 3 Cl Cl Tc Cl Cl -4.230 1.00 12 E1.g:1 69.88 25.59 3.14 1 2 2 D:yz P:z P:y -6.613 -8.622 -8.622 1.00 1.67 1.67 1 3 4 Tc Cl Cl -4.230 1.00 12 E1.g:2 69.88 25.59 3.14 1 2 2 D:xz P:z P:x -6.613 -8.622 -8.622 1.00 1.67 1.67 1 3 4 Tc Cl Cl -3.695 0.00 3 B1.g 77.31 24.04 -3.16 1.82 1 2 2 1 D:x2-y2 P:x D:x2-y2 D:x2-y2 -6.613 -8.622 3.846 10.369 1.00 1.67 0.00 0.00 1 3 1 3 Tc Cl Tc Cl -3.649 0.00 3 B2.u 77.49 24.39 -3.23 1.77 1 2 2 1 D:x2-y2 P:x D:x2-y2 D:x2-y2 -6.613 -8.622 3.846 10.369 1.00 1.67 0.00 0.00 1 3 1 3 Tc Cl Tc Cl -2.908 0.00 13 E1.u:1 70.91 21.89 4.16 3.66 -2.98 1.64 -1.61 1 1 2 2 2 2 2 D:xz P:x P:z P:x D:xz P:y P:x -6.613 -9.089 -8.622 -8.622 3.846 -8.622 9.585 1.00 1.33 1.67 1.67 0.00 1.67 0.00 1 13 3 4 1 3 13 Tc O Cl Cl Tc Cl O -2.908 0.00 13 E1.u:2 70.91 21.89 4.16 3.66 -2.98 1.64 -1.61 1 1 2 2 2 2 2 D:yz P:y P:z P:y D:yz P:x P:y -6.613 -9.089 -8.622 -8.622 3.846 -8.622 9.585 1.00 1.33 1.67 1.67 0.00 1.67 0.00 1 13 3 4 1 3 13 Tc O Cl Cl Tc Cl O -1.967 0.00 7 B2.g 60.22 41.24 -3.83 2.82 -2.50 2.19 1 2 3 2 2 1 D:xy P:x S S D:xy D:xy -6.613 -8.622 5.298 -20.730 3.846 10.369 1.00 1.67 0.00 2.00 0.00 0.00 1 3 3 3 1 3 Tc Cl Cl Cl Tc Cl -1.915 0.00 7 B1.u 60.24 41.97 -3.30 -2.76 2.70 2.17 -1.65 1 2 3 2 2 1 3 D:xy P:x S D:xy S D:xy P:x -6.613 -8.622 5.298 3.846 -20.730 10.369 5.919 1.00 1.67 0.00 0.00 2.00 0.00 0.00 1 3 3 1 3 3 3 Tc Cl Cl Tc Cl Cl Cl -1.696 0.00 14 A1.g 65.17 15.13 14.34 2.95 -1.71 1.25 1.16 -1.14 1.09 1 2 2 1 3 2 2 3 1 D:z2 P:x P:z S S P:z S S D:z2 -6.613 -8.622 -8.622 -24.020 5.298 -1.119 -20.730 5.298 10.369 1.00 1.67 1.67 2.00 0.00 0.00 2.00 0.00 0.00 1 3 4 13 3 1 3 4 4 Tc Cl Cl O Cl Tc Cl Cl Cl -0.103 0.00 14 A2.u 55.48 16.15 16.14 10.37 -7.11 6.66 -2.84 2.62 -2.41 1.63 1.56 1.03 1 2 1 2 3 2 2 2 3 1 2 1 D:z2 P:x P:z S S P:z D:z2 S P:x D:xy P:z D:z2 -6.613 -8.622 -9.089 -5.052 5.298 -8.622 3.846 -20.730 5.919 10.369 -1.119 10.369 1.00 1.67 1.33 2.00 0.00 1.67 0.00 2.00 0.00 0.00 0.00 0.00 1 3 13 1 3 4 1 3 3 3 1 4 Tc Cl O Tc Cl Cl Tc Cl Cl Cl Tc Cl 0.161 0.00 15 A1.g 88.90 37.36 -24.35 -5.05 1.54 -1.49 1.04 3 2 3 3 2 4 4 S S S S S S S 0.762 -5.052 5.298 5.298 -20.730 11.077 53.552 0.00 2.00 0.00 0.00 2.00 0.00 0.00 1 1 3 4 3 1 3 Tc Tc Cl Cl Cl Tc Cl 0.635 0.00 15 A2.u 82.92 46.88 -14.25 -11.68 -6.98 -3.33 3.26 -3.13 2.07 -1.52 1.52 1.44 1.24 -1.09 3 2 3 3 2 2 1 3 3 2 2 1 2 4 S S S S P:z D:z2 D:z2 P:z P:z P:z P:z P:z S S 0.762 -5.052 5.298 5.298 -1.119 3.846 -6.613 5.919 5.919 9.585 -8.622 -9.089 -20.730 11.077 0.00 2.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.67 1.33 2.00 0.00 1 1 4 3 1 1 1 3 4 13 3 13 4 1 Tc Tc Cl Cl Tc Tc Tc Cl Cl O Cl O Cl Tc