AOMix Revision 6.42 (Copyright: S.I.Gorelsky, 2003-2009)
This software is provided under written license and may be used, copied, transmitted or stored only in accord with that license.
This file was created on Sun Mar 15 18:05:12 2009

Calculations from Gaussian 98/03 Population analysis: MPA

COMPOSITION OF ALPHA-SPIN MOLECULAR ORBITALS (%)

MO# Energy(eV) Symm Composition in terms of most important AOs
(signs indicate the signs of the corresponding LCAO-MO coeffic ients
1 -8793.221au - 49.9% 1s(Cu2) + 49.9% 1s(Cu1)
2 -8793.221ag + 49.9% 1s(Cu2) + 49.9% 1s(Cu1)
3 -2421.318au - 49.9% 1s(S22) + 49.9% 1s(S21)
4 -2421.318ag + 49.9% 1s(S22) + 49.9% 1s(S21)
5 -1060.054au - 49.3% 2s(Cu2) + 49.3% 2s(Cu1) - 0.9% 3s(Cu2) + 0.9% 3s(Cu1)
6 -1060.053ag + 49.3% 2s(Cu2) + 49.3% 2s(Cu1) + 0.8% 3s(Cu1) + 0.8% 3s(Cu2)
7 -929.597au + 49.5% 7px(Cu2) + 49.5% 7px(Cu1) + 0.5% 8px(Cu1) + 0.5% 8px(Cu2)
8 -929.597ag - 49.5% 7px(Cu2) + 49.5% 7px(Cu1) - 0.5% 8px(Cu2) + 0.5% 8px(Cu1)
9 -929.576au + 45.9% 7py(Cu2) + 45.9% 7py(Cu1) - 3.6% 7pz(Cu1) - 3.6% 7pz(Cu2)
10 -929.576ag - 45.9% 7py(Cu2) + 45.9% 7py(Cu1) - 3.6% 7pz(Cu1) + 3.6% 7pz(Cu2)
11 -929.342ag - 45.9% 7pz(Cu2) + 45.9% 7pz(Cu1) + 3.6% 7py(Cu1) - 3.6% 7py(Cu2)
12 -929.342au + 45.9% 7pz(Cu1) + 45.9% 7pz(Cu2) + 3.6% 7py(Cu2) + 3.6% 7py(Cu1)
13 -395.171au - 49.8% 1s(N6) + 49.8% 1s(N5)
14 -395.171ag + 49.8% 1s(N6) + 49.8% 1s(N5)
15 -394.049au - 49.8% 1s(N4) + 49.8% 1s(N3)
16 -394.049ag + 49.8% 1s(N4) + 49.8% 1s(N3)
17 -282.382au - 49.7% 1s(C10) + 49.7% 1s(C9)
18 -282.382ag + 49.7% 1s(C10) + 49.7% 1s(C9)
19 -281.322ag + 49.7% 1s(C12) + 49.7% 1s(C11)
20 -281.322au - 49.7% 1s(C12) + 49.7% 1s(C11)
21 -281.019au - 49.7% 1s(C8) + 49.7% 1s(C7)
22 -281.019ag + 49.7% 1s(C8) + 49.7% 1s(C7)
23 -280.381ag + 49.8% 1s(C24) + 49.8% 1s(C23)
24 -280.381au - 49.8% 1s(C24) + 49.8% 1s(C23)
25 -218.639au + 38.1% 3s(S21) - 38.1% 3s(S22) - 10.9% 2s(S21) + 10.9% 2s(S22) + 1.0% 4s(S21) - 1.0% 4s(S22)
26 -218.639ag + 38.1% 3s(S21) + 38.1% 3s(S22) - 10.9% 2s(S22) - 10.9% 2s(S21) + 0.9% 4s(S21) + 0.9% 4s(S22)
27 -163.232ag - 24.6% 6py(S22) + 24.6% 6py(S21) + 23.8% 6pz(S21) - 23.8% 6pz(S22) - 0.8% 7py(S22) + 0.8% 7py(S21)
28 -163.232au + 24.6% 6py(S22) + 24.6% 6py(S21) + 23.8% 6pz(S21) + 23.8% 6pz(S22) + 0.8% 7py(S22) + 0.8% 7py(S21)
29 -163.151au + 48.2% 6px(S22) + 48.2% 6px(S21) + 1.6% 7px(S22) + 1.6% 7px(S21)
30 -163.151ag - 48.2% 6px(S22) + 48.2% 6px(S21) - 1.6% 7px(S22) + 1.6% 7px(S21)
31 -163.073au + 24.4% 6pz(S21) + 24.4% 6pz(S22) - 23.8% 6py(S22) - 23.8% 6py(S21) + 0.8% 7pz(S22) + 0.8% 7pz(S21)
32 -163.073ag + 24.4% 6pz(S21) - 24.4% 6pz(S22) + 23.8% 6py(S22) - 23.8% 6py(S21) - 0.8% 7pz(S22) + 0.8% 7pz(S21)
33 -121.030ag + 29.2% 3s(Cu1) + 29.2% 3s(Cu2) + 19.9% 4s(Cu1) + 19.9% 4s(Cu2) - 0.6% 2s(Cu1) - 0.6% 2s(Cu2)
34 -121.024au + 29.2% 3s(Cu1) - 29.2% 3s(Cu2) - 19.9% 4s(Cu2) + 19.9% 4s(Cu1) + 0.6% 2s(Cu2) - 0.6% 2s(Cu1)
35 -80.271ag + 39.6% 8px(Cu1) - 39.6% 8px(Cu2) - 9.9% 9px(Cu2) + 9.9% 9px(Cu1)
36 -80.212au + 39.7% 8px(Cu1) + 39.7% 8px(Cu2) + 9.8% 9px(Cu1) + 9.8% 9px(Cu2)
37 -80.162au + 36.7% 8py(Cu2) + 36.7% 8py(Cu1) + 9.1% 9py(Cu2) + 9.1% 9py(Cu1) - 3.0% 8pz(Cu1) - 3.0% 8pz(Cu2)
38 -80.157ag - 36.7% 8py(Cu2) + 36.7% 8py(Cu1) + 9.1% 9py(Cu1) - 9.1% 9py(Cu2) - 3.0% 8pz(Cu1) + 3.0% 8pz(Cu2)
39 -79.657au + 36.7% 8pz(Cu1) + 36.7% 8pz(Cu2) + 9.2% 9pz(Cu2) + 9.2% 9pz(Cu1) + 3.0% 8py(Cu2) + 3.0% 8py(Cu1)
40 -79.652ag + 36.7% 8pz(Cu1) - 36.7% 8pz(Cu2) - 9.2% 9pz(Cu2) + 9.2% 9pz(Cu1) + 3.0% 8py(Cu1) - 3.0% 8py(Cu2)
41 -31.419au - 11.7% 3s(N6) + 11.7% 3s(N5) + 8.8% 2s(N5) - 8.8% 2s(N6) + 6.0% 3s(N3) - 6.0% 3s(N4)
42 -31.419ag + 11.7% 3s(N6) + 11.7% 3s(N5) + 8.8% 2s(N5) + 8.8% 2s(N6) + 6.0% 3s(N3) + 6.0% 3s(N4)
43 -27.581ag + 9.9% 3s(N3) + 9.9% 3s(N4) + 9.9% 2s(N3) + 9.9% 2s(N4) - 8.2% 3s(N6) - 8.2% 3s(N5)
44 -27.581au + 9.9% 3s(N3) - 9.9% 3s(N4) + 9.9% 2s(N3) - 9.9% 2s(N4) + 8.2% 3s(N6) - 8.2% 3s(N5)
45 -23.941ag + 8.1% 2s(C12) + 8.1% 2s(C11) + 6.1% 2s(C7) + 6.1% 2s(C8) - 5.8% 2s(C9) - 5.8% 2s(C10)
46 -23.941au - 8.1% 2s(C12) + 8.1% 2s(C11) + 6.1% 2s(C7) - 6.1% 2s(C8) + 5.8% 2s(C9) - 5.8% 2s(C10)
47 -23.556ag + 12.5% 4s(S22) + 12.5% 4s(S21) + 10.7% 3s(C23) + 10.7% 3s(C24) + 9.5% 2s(C23) + 9.5% 2s(C24)
48 -23.496au - 12.2% 4s(S22) + 12.2% 4s(S21) - 11.2% 3s(C23) + 11.2% 3s(C24) - 9.9% 2s(C23) + 9.9% 2s(C24)
49 -20.549ag + 7.6% 2px(N5) - 7.6% 2px(N6) + 5.6% 1s(H18) + 5.6% 1s(H17) - 4.1% 3px(N6) + 4.1% 3px(N5)
50 -20.542au + 7.7% 2px(N5) + 7.7% 2px(N6) + 5.7% 1s(H18) - 5.7% 1s(H17) + 4.1% 3px(N6) + 4.1% 3px(N5)
51 -19.967ag + 11.7% 4s(S22) + 11.7% 4s(S21) + 7.8% 5s(S21) + 7.8% 5s(S22) - 6.4% 2s(C24) - 6.4% 2s(C23)
52 -19.828au - 8.3% 4s(S22) + 8.3% 4s(S21) + 5.3% 5s(S21) - 5.3% 5s(S22) + 4.0% 2s(C23) - 4.0% 2s(C24)
53 -19.805ag - 5.1% 2px(C10) + 5.1% 2px(C9) - 4.8% 2s(C8) - 4.8% 2s(C7) - 4.0% 2px(N6) + 4.0% 2px(N5)
54 -19.801au + 5.5% 4s(S21) - 5.5% 4s(S22) + 3.3% 5s(S21) - 3.3% 5s(S22) - 3.2% 2px(C10) - 3.2% 2px(C9)
55 -18.928au + 4.2% 1s(H16) - 4.2% 1s(H15) + 3.7% 2py(C9) + 3.7% 2py(C10) - 3.1% 2py(C12) - 3.1% 2py(C11)
56 -18.924ag + 4.2% 1s(H16) + 4.2% 1s(H15) + 3.7% 2py(C9) - 3.7% 2py(C10) - 3.1% 2py(C12) + 3.1% 2py(C11)
57 -15.852ag - 5.8% 2px(C8) + 5.8% 2px(C7) + 3.4% 2py(N6) - 3.4% 2py(N5) - 3.4% 2px(N4) + 3.4% 2px(N3)
58 -15.834au + 6.1% 2px(C8) + 6.1% 2px(C7) - 3.6% 2py(N6) - 3.6% 2py(N5) - 3.4% 2px(C12) - 3.4% 2px(C11)
59 -15.460ag + 7.1% 1s(H19) + 7.1% 1s(H20) - 6.2% 2px(C12) + 6.2% 2px(C11) + 4.4% 2s(H20) + 4.4% 2s(H19)
60 -15.459au + 7.0% 1s(H19) - 7.0% 1s(H20) + 6.4% 2px(C12) + 6.4% 2px(C11) - 4.3% 2s(H20) + 4.3% 2s(H19)
61 -15.447au + 8.2% 2pz(N5) + 8.2% 2pz(N6) + 6.1% 3pz(N6) + 6.1% 3pz(N5) + 4.2% 2pz(C10) + 4.2% 2pz(C9)
62 -15.447ag + 8.1% 2pz(N5) - 8.1% 2pz(N6) - 6.1% 3pz(N6) + 6.1% 3pz(N5) + 4.5% 2pz(C10) - 4.5% 2pz(C9)
63 -14.964ag - 10.0% 2py(C8) + 10.0% 2py(C7) + 7.0% 1s(H14) + 7.0% 1s(H13) + 4.8% 2py(N4) - 4.8% 2py(N3)
64 -14.959au + 10.2% 2py(C7) + 10.2% 2py(C8) + 7.2% 1s(H13) - 7.2% 1s(H14) - 4.7% 2s(H14) + 4.7% 2s(H13)
65 -14.575ag + 7.6% 2pz(C23) - 7.6% 2pz(C24) - 6.5% 1s(H26) - 6.5% 1s(H25) + 5.0% 2py(C24) - 5.0% 2py(C23)
66 -14.430au + 8.4% 2py(C23) + 8.4% 2py(C24) - 7.9% 1s(H26) + 7.9% 1s(H25) - 7.7% 2pz(C24) - 7.7% 2pz(C23)
67 -14.382au + 16.1% 2px(C24) + 16.1% 2px(C23) + 9.1% 3px(C23) + 9.1% 3px(C24) - 5.6% 1s(H28) + 5.6% 1s(H27)
68 -14.318ag - 17.2% 2px(C24) + 17.2% 2px(C23) + 9.4% 3px(C23) - 9.4% 3px(C24) + 6.1% 1s(H30) + 6.1% 1s(H29)
69 -14.029ag + 6.6% 2px(N4) - 6.6% 2px(N3) + 6.3% 10d+2(Cu2) + 6.3% 10d+2(Cu1) + 3.8% 11d+2(Cu2) + 3.8% 11d+2(Cu1)
70 -13.671au + 12.3% 2px(N4) + 12.3% 2px(N3) + 5.2% 10d+2(Cu2) - 5.2% 10d+2(Cu1) + 4.9% 3px(N4) + 4.9% 3px(N3)
71 -13.242au + 6.1% 8py(S22) + 6.1% 8py(S21) - 6.0% 2py(C24) - 6.0% 2py(C23) + 5.0% 10d-2(Cu1) - 5.0% 10d-2(Cu2)
72 -13.150ag - 6.1% 2py(C24) + 6.1% 2py(C23) - 6.0% 8py(S22) + 6.0% 8py(S21) - 4.8% 8pz(S22) + 4.8% 8pz(S21)
73 -12.357au + 9.3% 10d+2(Cu1) - 9.3% 10d+2(Cu2) - 5.1% 8px(S22) - 5.1% 8px(S21) - 5.1% 11d+2(Cu2) + 5.1% 11d+2(Cu1)
74 -12.346au - 8.5% 10d+1(Cu2) + 8.5% 10d+1(Cu1) - 7.6% 10d-2(Cu2) + 7.6% 10d-2(Cu1) + 4.9% 11d+1(Cu1) - 4.9% 11d+1(Cu2)
75 -12.022ag + 6.9% 2pz(N3) - 6.9% 2pz(N4) + 6.4% 2pz(N6) - 6.4% 2pz(N5) + 5.9% 10d+1(Cu2) + 5.9% 10d+1(Cu1)
76 -11.809ag + 13.5% 10d0(Cu2) + 13.5% 10d0(Cu1) + 7.5% 10d+2(Cu1) + 7.5% 10d+2(Cu2) + 7.5% 11d0(Cu1) + 7.5% 11d0(Cu2)
77 -11.757au - 6.4% 10d-2(Cu2) + 6.4% 10d-2(Cu1) - 6.2% 8pz(S22) - 6.2% 8pz(S21) + 3.4% 11d-2(Cu1) - 3.4% 11d-2(Cu2)
78 -11.582ag + 19.9% 10d-2(Cu1) + 19.9% 10d-2(Cu2) + 10.6% 11d-2(Cu2) + 10.6% 11d-2(Cu1) - 4.7% 10d+1(Cu2) - 4.7% 10d+1(Cu1)
79 -11.462ag + 8.1% 10d+2(Cu1) + 8.1% 10d+2(Cu2) - 6.5% 2px(N4) + 6.5% 2px(N3) + 5.1% 10d-1(Cu2) + 5.1% 10d-1(Cu1)
80 -11.455au + 20.3% 10d-1(Cu1) - 20.3% 10d-1(Cu2) - 10.9% 11d-1(Cu2) + 10.9% 11d-1(Cu1) + 5.9% 10d0(Cu2) - 5.9% 10d0(Cu1)
81 -11.219ag + 15.7% 10d-1(Cu2) + 15.7% 10d-1(Cu1) + 8.4% 11d-1(Cu1) + 8.4% 11d-1(Cu2) + 6.0% 10d0(Cu1) + 6.0% 10d0(Cu2)
82 -11.216au + 13.1% 10d+1(Cu1) - 13.1% 10d+1(Cu2) - 6.9% 11d+1(Cu2) + 6.9% 11d+1(Cu1) - 4.7% 2pz(N3) - 4.7% 2pz(N4)
83 -11.000au - 18.7% 10d0(Cu2) + 18.7% 10d0(Cu1) - 9.9% 11d0(Cu2) + 9.9% 11d0(Cu1) + 3.8% 5s(Cu1) - 3.8% 5s(Cu2)
84 -10.894ag + 17.8% 10d+1(Cu1) + 17.8% 10d+1(Cu2) + 9.3% 11d+1(Cu1) + 9.3% 11d+1(Cu2) + 3.1% 2pz(N4) - 3.1% 2pz(N3)
85 -10.447ag - 9.1% 8pz(S22) + 9.1% 8pz(S21) + 5.1% 10d0(Cu2) + 5.1% 10d0(Cu1) + 5.0% 5s(Cu1) + 5.0% 5s(Cu2)
86 -9.951ag + 18.4% 8px(S21) - 18.4% 8px(S22) - 10.9% 9px(S22) + 10.9% 9px(S21) - 6.1% 7px(S22) + 6.1% 7px(S21)
87 -9.867au + 8.3% 2pz(C12) + 8.3% 2pz(C11) + 7.3% 2pz(C7) + 7.3% 2pz(C8) - 6.3% 2pz(C9) - 6.3% 2pz(C10)
88 -9.852ag - 7.9% 2pz(C12) + 7.9% 2pz(C11) + 6.5% 2pz(C7) - 6.5% 2pz(C8) + 6.2% 2pz(C9) - 6.2% 2pz(C10)
89 -8.893au + 8.0% 8py(S22) + 8.0% 8py(S21) + 5.2% 10d-2(Cu2) - 5.2% 10d-2(Cu1) - 4.4% 8px(S22) - 4.4% 8px(S21)
90 -8.875au HOMO + 9.5% 8px(S22) + 9.5% 8px(S21) + 7.3% 10d+2(Cu1) - 7.3% 10d+2(Cu2) + 5.7% 9px(S22) + 5.7% 9px(S21)
91 -3.338au LUMO + 13.5% 13pz(Cu1) + 13.5% 13pz(Cu2) - 4.5% 2pz(C10) - 4.5% 2pz(C9) + 3.8% 9pz(S21) + 3.8% 9pz(S22)
92 -2.966ag + 7.5% 2pz(C9) - 7.5% 2pz(C10) - 7.3% 6s(Cu1) - 7.3% 6s(Cu2) - 6.4% 3pz(C10) + 6.4% 3pz(C9)
93 -2.943ag + 27.3% 6s(Cu1) + 27.3% 6s(Cu2) + 4.8% 5s(Cu1) + 4.8% 5s(Cu2) - -3.6% 5s(S22) - -3.6% 5s(S21)
94 -2.717au + 5.5% 2pz(C9) + 5.5% 2pz(C10) + 5.4% 3pz(C10) + 5.4% 3pz(C9) - 3.9% 2pz(N6) - 3.9% 2pz(N5)
95 -1.976ag - 9.8% 2pz(C8) + 9.8% 2pz(C7) + 8.0% 3pz(C7) - 8.0% 3pz(C8) + 7.3% 2pz(C12) - 7.3% 2pz(C11)
96 -1.884au + 8.9% 2pz(C8) + 8.9% 2pz(C7) + 7.8% 3pz(C7) + 7.8% 3pz(C8) - 6.2% 2pz(C12) - 6.2% 2pz(C11)
97 -1.694au + 33.0% 6s(Cu1) - 33.0% 6s(Cu2) + 8.5% 2s(H18) - 8.5% 2s(H17) + 5.6% 5s(Cu1) - 5.6% 5s(Cu2)
98 -1.385ag + 9.0% 9pz(S22) - 9.0% 9pz(S21) + 6.5% 9py(S22) - 6.5% 9py(S21) - 4.4% 8pz(S21) + 4.4% 8pz(S22)
99 -0.990ag + 37.5% 2s(H18) + 37.5% 2s(H17) + -3.3% 3px(N6) - -3.3% 3px(N5) - -2.8% 3s(N5) - -2.8% 3s(N6)
100 -0.787au - 34.3% 2s(H18) + 34.3% 2s(H17) + 9.0% 6s(Cu1) - 9.0% 6s(Cu2) + -3.7% 3px(N6) + -3.7% 3px(N5)
101 -0.230ag + 13.6% 5s(Cu2) + 13.6% 5s(Cu1) - 8.4% 6s(Cu1) - 8.4% 6s(Cu2) + 6.6% 13px(Cu2) - 6.6% 13px(Cu1)
102 -0.115au - 18.3% 2s(H16) + 18.3% 2s(H15) + 8.1% 2s(H30) - 8.1% 2s(H29) - 6.5% 13py(Cu2) - 6.5% 13py(Cu1)
103 0.078ag - 15.5% 13pz(Cu2) + 15.5% 13pz(Cu1) + 7.1% 2s(H16) + 7.1% 2s(H15) - 5.7% 2s(H28) - 5.7% 2s(H27)
104 0.164au + 13.0% 5s(Cu1) - 13.0% 5s(Cu2) - 10.8% 2s(H13) + 10.8% 2s(H14) + 8.0% 2s(H28) - 8.0% 2s(H27)
105 0.613au - 13.3% 13pz(Cu1) - 13.3% 13pz(Cu2) + 5.1% 8pz(S22) + 5.1% 8pz(S21) + 4.6% 2s(H20) - 4.6% 2s(H19)
106 0.637ag - 10.7% 2s(H16) - 10.7% 2s(H15) - 7.6% 2s(H20) - 7.6% 2s(H19) - 5.0% 13pz(Cu2) + 5.0% 13pz(Cu1)
107 0.890au + 18.7% 2s(H20) - 18.7% 2s(H19) + 6.0% 2s(H14) - 6.0% 2s(H13) + 4.9% 13pz(Cu1) + 4.9% 13pz(Cu2)
108 0.961ag + 23.7% 2s(H20) + 23.7% 2s(H19) - 10.4% 2s(H16) - 10.4% 2s(H15) + 3.9% 3px(C9) - 3.9% 3px(C10)
109 1.243au - 13.5% 2s(H20) + 13.5% 2s(H19) + 11.8% 2s(H16) - 11.8% 2s(H15) - 7.0% 5s(Cu1) + 7.0% 5s(Cu2)
110 1.310ag + 27.1% 2s(H13) + 27.1% 2s(H14) + 7.6% 13pz(Cu1) - 7.6% 13pz(Cu2) + -4.9% 3py(C8) - -4.9% 3py(C7)
111 1.560ag + 15.8% 2s(H26) + 15.8% 2s(H25) + 6.3% 2s(H20) + 6.3% 2s(H19) - 5.6% 13px(Cu1) + 5.6% 13px(Cu2)
112 1.602au + 16.9% 2s(H25) - 16.9% 2s(H26) - 6.2% 2s(H14) + 6.2% 2s(H13) - 6.1% 2s(H29) + 6.1% 2s(H30)
113 1.699au + 12.5% 2s(H29) - 12.5% 2s(H30) + 9.6% 2s(H25) - 9.6% 2s(H26) - 7.4% 2s(H27) + 7.4% 2s(H28)
114 1.820ag + 14.5% 2s(H29) + 14.5% 2s(H30) + 12.8% 2s(H28) + 12.8% 2s(H27) + 7.1% 2py(C23) - 7.1% 2py(C24)
115 1.847au + 19.0% 2s(H27) - 19.0% 2s(H28) + 10.1% 2s(H14) - 10.1% 2s(H13) + 7.6% 2s(H29) - 7.6% 2s(H30)
116 2.113ag - 12.7% 13py(Cu2) + 12.7% 13py(Cu1) + 5.3% 13pz(Cu2) - 5.3% 13pz(Cu1) + 3.4% 2s(H29) + 3.4% 2s(H30)
117 2.317au - 5.3% 3py(C12) - 5.3% 3py(C11) - 4.8% 13py(Cu1) - 4.8% 13py(Cu2) - 3.3% 2s(H25) + 3.3% 2s(H26)
118 2.349ag + 11.0% 2s(H28) + 11.0% 2s(H27) - 9.8% 2s(H30) - 9.8% 2s(H29) - 5.9% 2px(C24) + 5.9% 2px(C23)
119 2.797au + 15.0% 3px(C9) + 15.0% 3px(C10) + 6.3% 3px(C7) + 6.3% 3px(C8) + 3.7% 2px(C9) + 3.7% 2px(C10)
120 3.016ag - 12.4% 3px(C10) + 12.4% 3px(C9) - 10.7% 13py(Cu1) + 10.7% 13py(Cu2) - 7.9% 3py(C12) + 7.9% 3py(C11)
121 3.167ag - 10.4% 3px(C7) + 10.4% 3px(C8) + 6.5% 2s(H25) + 6.5% 2s(H26) - 6.1% 13py(Cu2) + 6.1% 13py(Cu1)
122 3.250au - 15.8% 13py(Cu1) - 15.8% 13py(Cu2) + 9.5% 3px(C8) + 9.5% 3px(C7) + -6.0% 3py(N4) + -6.0% 3py(N3)
123 3.863ag + 17.9% 13px(Cu1) - 17.9% 13px(Cu2) + 7.3% 9py(S22) - 7.3% 9py(S21) + 6.0% 5s(Cu2) + 6.0% 5s(Cu1)
124 5.013ag - 10.5% 9py(S22) + 10.5% 9py(S21) + 6.2% 9px(S22) - 6.2% 9px(S21) + 5.6% 3s(C9) + 5.6% 3s(C10)
125 5.121au + 20.4% 9py(S22) + 20.4% 9py(S21) - 10.7% 9pz(S21) - 10.7% 9pz(S22) + 5.1% 3px(C8) + 5.1% 3px(C7)
126 5.205ag - 11.4% 9px(S21) + 11.4% 9px(S22) + 8.6% 9py(S22) - 8.6% 9py(S21) - 6.3% 3px(C8) + 6.3% 3px(C7)
127 5.471au - 8.1% 3s(C10) + 8.1% 3s(C9) - 6.7% 3py(C10) - 6.7% 3py(C9) - 6.6% 3px(C12) - 6.6% 3px(C11)
128 5.951au + 24.4% 9pz(S22) + 24.4% 9pz(S21) + 7.2% 9py(S22) + 7.2% 9py(S21) - 6.2% 8pz(S21) - 6.2% 8pz(S22)
129 6.234ag + 11.6% 3s(C9) + 11.6% 3s(C10) - -9.1% 3px(N3) + -9.1% 3px(N4) + 8.9% 3py(C10) - 8.9% 3py(C9)
130 6.743ag - 24.0% 9pz(S22) + 24.0% 9pz(S21) - 5.7% 8pz(S21) + 5.7% 8pz(S22) - 1.8% 2s(H29) - 1.8% 2s(H30)
131 7.077au - 19.4% 9px(S22) - 19.4% 9px(S21) + 9.1% 3py(C9) + 9.1% 3py(C10) - -7.5% 3px(N4) - -7.5% 3px(N3)
132 7.518au - 11.4% 3px(C9) - 11.4% 3px(C10) + 9.0% 3s(C9) - 9.0% 3s(C10) - -8.6% 3px(N6) - -8.6% 3px(N5)
133 7.915ag - 11.1% 9px(S22) + 11.1% 9px(S21) + -8.6% 3px(N6) - -8.6% 3px(N5) - 8.6% 3px(C12) + 8.6% 3px(C11)
134 8.779au - 15.2% 3s(C11) + 15.2% 3s(C12) + 11.5% 3s(C7) - 11.5% 3s(C8) + 7.4% 2s(H20) - 7.4% 2s(H19)
135 8.797ag - 11.3% 3s(C11) - 11.3% 3s(C12) + 10.3% 3s(C8) + 10.3% 3s(C7) - -6.5% 3px(C12) + -6.5% 3px(C11)
136 9.832au + 11.6% 3px(C23) + 11.6% 3px(C24) - 9.8% 10d+1(S22) + 9.8% 10d+1(S21) - 6.5% 2px(C23) - 6.5% 2px(C24)
137 10.009ag + 9.7% 3py(C23) - 9.7% 3py(C24) + 6.8% 12d-1(Cu2) + 6.8% 12d-1(Cu1) + 6.3% 10d0(S21) + 6.3% 10d0(S22)
138 10.696au + 9.3% 3pz(C10) + 9.3% 3pz(C9) + 6.9% 12d+1(Cu1) - 6.9% 12d+1(Cu2) - 5.0% 2pz(C9) - 5.0% 2pz(C10)
139 11.119au + 22.8% 13px(Cu2) + 22.8% 13px(Cu1) + -9.2% 3px(N4) + -9.2% 3px(N3) - 7.2% 9px(S21) - 7.2% 9px(S22)
140 11.161ag - 11.3% 3pz(C10) + 11.3% 3pz(C9) + 7.6% 2pz(C10) - 7.6% 2pz(C9) + 5.3% 3pz(C12) - 5.3% 3pz(C11)
141 11.357ag - 10.2% 3px(C8) + 10.2% 3px(C7) + 5.9% 3s(C9) + 5.9% 3s(C10) + 5.1% 3s(C7) + 5.1% 3s(C8)
142 11.492au - 7.4% 3px(C8) - 7.4% 3px(C7) + 4.7% 3s(C9) - 4.7% 3s(C10) + 4.1% 3pz(C10) + 4.1% 3pz(C9)
143 11.689au + 7.4% 3py(C24) + 7.4% 3py(C23) - 5.1% 3pz(C12) - 5.1% 3pz(C11) - 3.5% 3py(C11) - 3.5% 3py(C12)
144 11.964ag + 19.5% 3px(C23) - 19.5% 3px(C24) - 10.2% 10d+1(S22) - 10.2% 10d+1(S21) - 6.0% 2px(C23) + 6.0% 2px(C24)
145 12.144ag + 7.1% 1s(H18) + 7.1% 1s(H17) + 5.6% 2py(C12) - 5.6% 2py(C11) + -4.9% 3s(N5) + -4.9% 3s(N6)
146 12.387au + 9.7% 13px(Cu2) + 9.7% 13px(Cu1) - 5.6% 2px(C10) - 5.6% 2px(C9) - 4.7% 1s(H18) + 4.7% 1s(H17)
147 12.446ag - 8.0% 3pz(C10) + 8.0% 3pz(C9) - 5.6% 2pz(C9) + 5.6% 2pz(C10) + 4.8% 3pz(C7) - 4.8% 3pz(C8)
148 12.597au + 7.8% 3pz(C10) + 7.8% 3pz(C9) - 5.4% 2pz(C9) - 5.4% 2pz(C10) - 5.0% 3pz(C12) - 5.0% 3pz(C11)
149 12.745au + 7.8% 3pz(C24) + 7.8% 3pz(C23) - 4.9% 10d+2(S22) + 4.9% 10d+2(S21) + 4.1% 9py(S21) + 4.1% 9py(S22)
150 12.996ag + 13.7% 3pz(C23) - 13.7% 3pz(C24) + 4.0% 2pz(C24) - 4.0% 2pz(C23) + 3.2% 3s(C12) + 3.2% 3s(C11)
151 13.120ag + 6.5% 3s(C12) + 6.5% 3s(C11) + 6.1% 3pz(C24) - 6.1% 3pz(C23) + 5.3% 2px(C10) - 5.3% 2px(C9)
152 13.185au - 8.3% 3s(C12) + 8.3% 3s(C11) + 6.0% 1s(H20) - 6.0% 1s(H19) - 5.6% 3s(C10) + 5.6% 3s(C9)
153 13.353au - 9.3% 10d+2(S22) + 9.3% 10d+2(S21) + 3.6% 12d-2(Cu1) - 3.6% 12d-2(Cu2) + 3.5% 3pz(C8) + 3.5% 3pz(C7)
154 13.616ag + 8.4% 3py(C9) - 8.4% 3py(C10) + 3.9% 3pz(C10) - 3.9% 3pz(C9) - 3.5% 1s(H16) - 3.5% 1s(H15)
155 13.806au + 14.1% 3py(C9) + 14.1% 3py(C10) - 4.3% 3py(C7) - 4.3% 3py(C8) - 4.1% 3pz(C10) - 4.1% 3pz(C9)
156 13.881ag + 12.3% 3pz(C7) - 12.3% 3pz(C8) - 8.5% 2pz(C7) + 8.5% 2pz(C8) + 5.0% 3pz(C12) - 5.0% 3pz(C11)
157 14.085au + 7.6% 3pz(C24) + 7.6% 3pz(C23) + 4.7% 3pz(C8) + 4.7% 3pz(C7) + 4.3% 10d+2(S22) - 4.3% 10d+2(S21)
158 14.556au + 7.1% 3s(C7) - 7.1% 3s(C8) - 6.0% 3pz(C23) - 6.0% 3pz(C24) - 3.8% 5s(S21) + 3.8% 5s(S22)
159 14.580ag + 8.2% 10d+2(S22) + 8.2% 10d+2(S21) + 6.6% 5s(S21) + 6.6% 5s(S22) - 4.5% 4s(S21) - 4.5% 4s(S22)
160 14.651au - 6.9% 12d0(Cu2) + 6.9% 12d0(Cu1) - 5.2% 10d-2(S22) + 5.2% 10d-2(S21) - 3.6% 10d+1(S21) + 3.6% 10d+1(S22)
161 14.868ag + 7.9% 3s(C7) + 7.9% 3s(C8) + 3.7% 10d+2(S22) + 3.7% 10d+2(S21) - 3.0% 9px(S21) + 3.0% 9px(S22)
162 15.752au + 10.6% 3py(C24) + 10.6% 3py(C23) - 10.5% 12d+1(Cu1) + 10.5% 12d+1(Cu2) - 3.9% 3pz(C24) - 3.9% 3pz(C23)
163 15.925ag - 9.6% 3px(C8) + 9.6% 3px(C7) + 6.7% 3px(C10) - 6.7% 3px(C9) + -5.8% 3s(N4) + -5.8% 3s(N3)
164 17.190ag - 21.7% 3pz(N6) + 21.7% 3pz(N5) + 11.9% 2pz(N6) - 11.9% 2pz(N5) + 6.0% 3py(N5) - 6.0% 3py(N6)
165 17.225au - 13.7% 3pz(N6) - 13.7% 3pz(N5) + 7.7% 2pz(N6) + 7.7% 2pz(N5) - 3.4% 3py(N5) - 3.4% 3py(N6)
166 17.312au - 8.0% 3pz(N6) - 8.0% 3pz(N5) + 7.0% 3px(C24) + 7.0% 3px(C23) + 6.3% 12d-1(Cu2) - 6.3% 12d-1(Cu1)
167 17.656ag - 15.4% 3py(C24) + 15.4% 3py(C23) - 7.9% 3pz(C23) + 7.9% 3pz(C24) - 4.6% 12d-1(Cu1) - 4.6% 12d-1(Cu2)
168 17.749ag - 4.9% 3py(C10) + 4.9% 3py(C9) - 3.9% 10d-2(S22) - 3.9% 10d-2(S21) - 3.1% 2py(C9) + 3.1% 2py(C10)
169 18.267au + 6.6% 3py(C10) + 6.6% 3py(C9) - 5.4% 10d0(S22) + 5.4% 10d0(S21) - 3.1% 2py(C9) - 3.1% 2py(C10)
170 18.360ag - 8.5% 10d+1(S22) - 8.5% 10d+1(S21) + 6.6% 3px(C24) - 6.6% 3px(C23) - 5.9% 12d0(Cu1) - 5.9% 12d0(Cu2)
171 18.567ag + 8.7% 10d+1(S21) + 8.7% 10d+1(S22) + 8.2% 3px(C23) - 8.2% 3px(C24) - 4.5% 12d0(Cu1) - 4.5% 12d0(Cu2)
172 18.903au + 7.3% 3px(C7) + 7.3% 3px(C8) - 5.2% 3px(C23) - 5.2% 3px(C24) - 5.1% 12d-1(Cu2) + 5.1% 12d-1(Cu1)
173 19.237ag - 11.3% 3pz(N4) + 11.3% 3pz(N3) + 6.4% 10d+1(S22) + 6.4% 10d+1(S21) + 6.3% 2pz(N4) - 6.3% 2pz(N3)
174 19.269au + 8.5% 3px(C11) + 8.5% 3px(C12) - 7.4% 10d0(S21) + 7.4% 10d0(S22) + 5.0% 10d-1(S21) - 5.0% 10d-1(S22)
175 19.458ag - 14.2% 3px(C12) + 14.2% 3px(C11) - 8.2% 2px(C11) + 8.2% 2px(C12) - 4.4% 12d0(Cu2) - 4.4% 12d0(Cu1)
176 19.632au + 9.3% 3px(C12) + 9.3% 3px(C11) - 4.1% 2px(C11) - 4.1% 2px(C12) - 3.7% 10d0(S22) + 3.7% 10d0(S21)
177 19.895ag - 8.6% 1s(H18) - 8.6% 1s(H17) - 6.7% 3px(N5) + 6.7% 3px(N6) + 6.1% 2px(N5) - 6.1% 2px(N6)
178 19.955au + 6.6% 10d+1(S22) - 6.6% 10d+1(S21) + 5.6% 1s(H30) - 5.6% 1s(H29) + 4.6% 12d-1(Cu1) - 4.6% 12d-1(Cu2)
179 20.017au + 7.8% 3px(N5) + 7.8% 3px(N6) - 5.8% 2px(N5) - 5.8% 2px(N6) + 5.6% 1s(H18) - 5.6% 1s(H17)
180 20.091au - 7.1% 10d-1(S22) + 7.1% 10d-1(S21) + 4.6% 1s(H28) - 4.6% 1s(H27) + 4.1% 2pz(C24) + 4.1% 2pz(C23)
181 20.647ag - 7.1% 2py(C24) + 7.1% 2py(C23) + 5.4% 10d+2(S22) + 5.4% 10d+2(S21) + 5.0% 1s(H30) + 5.0% 1s(H29)
182 20.864ag + 6.6% 10d-2(S22) + 6.6% 10d-2(S21) - 3.7% 3pz(N3) + 3.7% 3pz(N4) + 3.3% 3py(C9) - 3.3% 3py(C10)
183 20.975au + 5.7% 3s(C9) - 5.7% 3s(C10) - 5.6% 5s(S22) + 5.6% 5s(S21) - 4.9% 2s(C9) + 4.9% 2s(C10)
184 21.213ag + 6.6% 3s(C12) + 6.6% 3s(C11) - 6.0% 2s(C11) - 6.0% 2s(C12) + 5.7% 3py(C7) - 5.7% 3py(C8)
185 21.312au - 7.1% 1s(H26) + 7.1% 1s(H25) - 5.3% 3pz(N4) - 5.3% 3pz(N3) - 5.0% 1s(H28) + 5.0% 1s(H27)
186 21.450au - 4.3% 3py(N5) - 4.3% 3py(N6) - 4.2% 2s(C11) + 4.2% 2s(C12) - 4.0% 3s(C12) + 4.0% 3s(C11)
187 21.559ag - 9.7% 1s(H30) - 9.7% 1s(H29) + 9.4% 2px(C23) - 9.4% 2px(C24) + 9.0% 1s(H28) + 9.0% 1s(H27)
188 21.782ag - 10.2% 2s(C9) - 10.2% 2s(C10) + 10.0% 3px(N5) - 10.0% 3px(N6) + 6.2% 3s(C10) + 6.2% 3s(C9)
189 21.855au - 6.8% 3px(N5) - 6.8% 3px(N6) + 5.8% 2s(C10) - 5.8% 2s(C9) - 5.2% 3pz(N3) - 5.2% 3pz(N4)
190 21.911au + 10.9% 3pz(N4) + 10.9% 3pz(N3) - 5.4% 2pz(N3) - 5.4% 2pz(N4) - 4.3% 12d+1(Cu1) + 4.3% 12d+1(Cu2)
191 22.079ag - 12.0% 10d+2(S21) - 12.0% 10d+2(S22) - 8.1% 1s(H26) - 8.1% 1s(H25) + 7.0% 5s(S22) + 7.0% 5s(S21)
192 22.597au - 8.9% 10d+1(S21) + 8.9% 10d+1(S22) + 7.2% 12d-1(Cu1) - 7.2% 12d-1(Cu2) + 5.9% 1s(H28) - 5.9% 1s(H27)
193 23.146ag + 13.0% 12d0(Cu1) + 13.0% 12d0(Cu2) - 5.7% 10d-1(S21) - 5.7% 10d-1(S22) - 4.8% 12d+2(Cu1) - 4.8% 12d+2(Cu2)
194 23.546ag + 13.4% 12d-1(Cu2) + 13.4% 12d-1(Cu1) + 11.0% 10d-1(S22) + 11.0% 10d-1(S21) - 4.2% 10d0(S21) - 4.2% 10d0(S22)
195 24.258au + 19.3% 2s(C24) - 19.3% 2s(C23) + 5.4% 10d-1(S22) - 5.4% 10d-1(S21) + 4.8% 1s(H28) - 4.8% 1s(H27)
196 24.297ag - 17.7% 12d+1(Cu1) - 17.7% 12d+1(Cu2) + 9.4% 3py(N3) - 9.4% 3py(N4) - 3.0% 2py(N3) + 3.0% 2py(N4)
197 24.670au - 9.2% 3s(C12) + 9.2% 3s(C11) - 9.1% 3py(C8) - 9.1% 3py(C7) - 7.0% 3s(C7) + 7.0% 3s(C8)
198 24.781ag + 10.8% 3s(C8) + 10.8% 3s(C7) - 9.0% 3s(C12) - 9.0% 3s(C11) - 6.8% 2s(C8) - 6.8% 2s(C7)
199 24.991ag - 12.1% 2s(C24) - 12.1% 2s(C23) + 5.0% 1s(H26) + 5.0% 1s(H25) + 4.6% 12d+2(Cu2) + 4.6% 12d+2(Cu1)
200 25.691ag + 6.7% 3py(C8) - 6.7% 3py(C7) + 6.7% 3py(N4) - 6.7% 3py(N3) + -5.8% 3px(C10) - -5.8% 3px(C9)
201 25.775au - 8.4% 3py(N4) - 8.4% 3py(N3) - 8.3% 2s(C7) + 8.3% 2s(C8) + -5.8% 3px(C10) + -5.8% 3px(C9)
202 27.711ag + 21.2% 12d+2(Cu2) + 21.2% 12d+2(Cu1) - 6.7% 10d0(S21) - 6.7% 10d0(S22) + 4.3% 5s(S21) + 4.3% 5s(S22)
203 27.965au + 17.7% 10d-2(S22) - 17.7% 10d-2(S21) + 12.9% 12d0(Cu1) - 12.9% 12d0(Cu2) + 3.9% 12d-1(Cu1) - 3.9% 12d-1(Cu2)
204 29.137au + 5.9% 3px(C12) + 5.9% 3px(C11) + 5.1% 3s(C24) - 5.1% 3s(C23) - 4.6% 3py(C8) - 4.6% 3py(C7)
205 29.248ag + 9.0% 3px(C11) - 9.0% 3px(C12) - 6.5% 1s(H20) - 6.5% 1s(H19) + 3.3% 3px(N6) - 3.3% 3px(N5)
206 29.869au + 6.6% 3py(C9) + 6.6% 3py(C10) + 6.2% 3px(C12) + 6.2% 3px(C11) + 5.6% 12d-2(Cu2) - 5.6% 12d-2(Cu1)
207 30.237ag + 7.9% 12d-2(Cu1) + 7.9% 12d-2(Cu2) - 7.4% 3py(C10) + 7.4% 3py(C9) - 6.5% 10d-2(S21) - 6.5% 10d-2(S22)
208 31.693au - 10.5% 3s(N6) + 10.5% 3s(N5) + 9.9% 3px(N5) + 9.9% 3px(N6) - -5.3% 2s(H18) + -5.3% 2s(H17)
209 31.907ag + 11.5% 3px(N5) - 11.5% 3px(N6) + 6.8% 3s(N6) + 6.8% 3s(N5) + 5.0% 3py(N6) - 5.0% 3py(N5)
210 31.984au - 23.1% 12d+2(Cu1) + 23.1% 12d+2(Cu2) + 17.5% 3px(N4) + 17.5% 3px(N3) + 4.0% 12d0(Cu1) - 4.0% 12d0(Cu2)
211 32.332au + 25.7% 3s(C23) - 25.7% 3s(C24) + 6.8% 5s(S21) - 6.8% 5s(S22) - 5.6% 2s(C23) + 5.6% 2s(C24)
212 32.687au - 12.1% 4d+1(N6) + 12.1% 4d+1(N5) - 7.4% 4d+1(C10) + 7.4% 4d+1(C9) - 6.0% 4d+1(C12) + 6.0% 4d+1(C11)
213 32.756ag + 18.2% 3s(C23) + 18.2% 3s(C24) - 5.6% 3px(N3) + 5.6% 3px(N4) - 5.3% 4d+1(N6) - 5.3% 4d+1(N5)
214 32.828ag + 11.2% 3s(C23) + 11.2% 3s(C24) + 7.7% 4d+1(N5) + 7.7% 4d+1(N6) - 5.3% 4d+1(C10) - 5.3% 4d+1(C9)
215 33.528au + 5.5% 3py(N3) + 5.5% 3py(N4) - 4.3% 4d0(N4) + 4.3% 4d0(N3) - 4.1% 4d+1(C10) + 4.1% 4d+1(C9)
216 33.680ag - 8.0% 4d+1(C8) - 8.0% 4d+1(C7) - 7.1% 4d0(N3) - 7.1% 4d0(N4) + 5.5% 4d+1(C12) + 5.5% 4d+1(C11)
217 33.733au + 11.7% 3py(N3) + 11.7% 3py(N4) + 4.7% 12d-2(Cu2) - 4.7% 12d-2(Cu1) + 3.1% 4d0(N4) - 3.1% 4d0(N3)
218 33.983ag + 28.4% 3px(N3) - 28.4% 3px(N4) + 12.9% 3s(N5) + 12.9% 3s(N6) + 7.7% 3s(C23) + 7.7% 3s(C24)
219 34.349au + 9.1% 4d0(C12) - 9.1% 4d0(C11) + 8.9% 4d0(N5) - 8.9% 4d0(N6) + 5.9% 4d+1(C7) - 5.9% 4d+1(C8)
220 34.604au - 20.6% 3s(N6) + 20.6% 3s(N5) + 17.9% 3px(N3) + 17.9% 3px(N4) - -10.8% 3s(C10) + -10.8% 3s(C9)
221 34.632ag + 10.7% 4d0(N5) + 10.7% 4d0(N6) - 10.1% 4d0(C12) - 10.1% 4d0(C11) - 6.1% 4d-1(N6) - 6.1% 4d-1(N5)
222 35.764ag - 19.1% 3py(N4) + 19.1% 3py(N3) - 12.9% 12d-2(Cu1) - 12.9% 12d-2(Cu2) + 5.2% 3pz(N4) - 5.2% 3pz(N3)
223 38.370ag + 41.8% 3s(N4) + 41.8% 3s(N3) - 13.5% 2s(N4) - 13.5% 2s(N3) + -5.9% 3py(C7) - -5.9% 3py(C8)
224 38.518au - 7.1% 4d+1(C12) + 7.1% 4d+1(C11) + 6.9% 4d0(C9) - 6.9% 4d0(C10) - 6.7% 4d0(C7) + 6.7% 4d0(C8)
225 38.520ag - 6.9% 4d+1(C12) - 6.9% 4d+1(C11) + 6.9% 4d0(C7) + 6.9% 4d0(C8) + 6.6% 4d0(C10) + 6.6% 4d0(C9)
226 38.557au - 41.0% 3s(N4) + 41.0% 3s(N3) - 13.7% 2s(N3) + 13.7% 2s(N4) + -5.5% 3py(C8) + -5.5% 3py(C7)
227 39.684au - 16.5% 4d+1(N4) + 16.5% 4d+1(N3) - 5.0% 4d-2(N4) + 5.0% 4d-2(N3) - 3.6% 4d0(C8) + 3.6% 4d0(C7)
228 40.535ag + 14.4% 3s(N5) + 14.4% 3s(N6) - 11.4% 3px(N3) + 11.4% 3px(N4) + 6.3% 3px(N6) - 6.3% 3px(N5)
229 40.858ag + 15.1% 4d+1(N3) + 15.1% 4d+1(N4) + 4.5% 4d-2(N4) + 4.5% 4d-2(N3) + 3.7% 4d0(C8) + 3.7% 4d0(C7)
230 42.181au - 12.2% 3s(N5) + 12.2% 3s(N6) + 9.9% 3px(N6) + 9.9% 3px(N5) + 9.4% 3px(N3) + 9.4% 3px(N4)
231 43.100ag + 31.5% 4d+2(C24) + 31.5% 4d+2(C23) + 11.3% 4d0(C23) + 11.3% 4d0(C24) - 2.5% 7py(S21) + 2.5% 7py(S22)
232 43.216au - 33.1% 4d+2(C24) + 33.1% 4d+2(C23) + 11.3% 4d0(C23) - 11.3% 4d0(C24) - 1.3% 10d0(S21) + 1.3% 10d0(S22)
233 43.520au - 43.3% 4d+1(C24) + 43.3% 4d+1(C23) - 2.0% 7px(S22) - 2.0% 7px(S21) - 1.2% 10d+1(S21) + 1.2% 10d+1(S22)
234 43.527ag + 42.9% 4d+1(C24) + 42.9% 4d+1(C23) - 2.3% 7px(S22) + 2.3% 7px(S21) + 1.1% 10d+1(S21) + 1.1% 10d+1(S22)
235 45.362ag - 5.4% 4d-1(N6) - 5.4% 4d-1(N5) - 4.9% 4d-1(C10) - 4.9% 4d-1(C9) - 4.4% 4d0(N5) - 4.4% 4d0(N6)
236 46.307au + 5.2% 4d-1(C10) - 5.2% 4d-1(C9) - 5.1% 4d0(C9) + 5.1% 4d0(C10) - 5.0% 4d-1(C8) + 5.0% 4d-1(C7)
237 47.807ag + 8.6% 4d+2(N4) + 8.6% 4d+2(N3) + 4.6% 4d-1(N3) + 4.6% 4d-1(N4) - 4.3% 3px(N6) + 4.3% 3px(N5)
238 49.421au - 24.8% 7pz(S21) - 24.8% 7pz(S22) + 8.7% 8pz(S21) + 8.7% 8pz(S22) + 7.4% 4d-1(C24) - 7.4% 4d-1(C23)
239 49.456au + 8.1% 3px(N3) + 8.1% 3px(N4) + 5.9% 4d-2(C12) - 5.9% 4d-2(C11) - 5.2% 4d-2(C8) + 5.2% 4d-2(C7)
240 49.889ag - 23.5% 7pz(S21) + 23.5% 7pz(S22) + 8.4% 8pz(S21) - 8.4% 8pz(S22) + 7.8% 4d-1(C23) + 7.8% 4d-1(C24)
241 50.867ag + 11.9% 4d-2(C12) + 11.9% 4d-2(C11) - 5.2% 4d+2(N3) - 5.2% 4d+2(N4) - 3.5% 4d+1(C11) - 3.5% 4d+1(C12)
242 50.946ag - 16.9% 7px(S21) + 16.9% 7px(S22) - 7.7% 8px(S22) + 7.7% 8px(S21) + 4.9% 4d+2(C12) + 4.9% 4d+2(C11)
243 51.169au + 10.5% 4d-2(C12) - 10.5% 4d-2(C11) + 7.2% 4d-2(C10) - 7.2% 4d-2(C9) - 4.7% 4d+2(C8) + 4.7% 4d+2(C7)
244 51.761ag - 8.1% 7px(S21) + 8.1% 7px(S22) - 6.3% 4d-2(C9) - 6.3% 4d-2(C10) - 6.1% 4d+2(N5) - 6.1% 4d+2(N6)
245 51.988au - 12.8% 7px(S22) - 12.8% 7px(S21) + 7.3% 4d+2(C12) - 7.3% 4d+2(C11) + 5.9% 8px(S22) + 5.9% 8px(S21)
246 52.716au - 6.6% 4d-2(C8) + 6.6% 4d-2(C7) + 6.2% 4d-2(C10) - 6.2% 4d-2(C9) + 6.1% 4d-2(N6) - 6.1% 4d-2(N5)
247 52.825ag - 16.7% 7py(S21) + 16.7% 7py(S22) - 7.4% 8py(S22) + 7.4% 8py(S21) - 4.3% 4d+2(C24) - 4.3% 4d+2(C23)
248 53.186ag + 6.4% 4d-2(N6) + 6.4% 4d-2(N5) - 5.8% 7py(S21) + 5.8% 7py(S22) - 4.5% 4d-2(C8) - 4.5% 4d-2(C7)
249 53.785au + 11.7% 4d+2(C10) - 11.7% 4d+2(C9) + 4.1% 4d+2(C8) - 4.1% 4d+2(C7) - 3.7% 4d-2(N6) + 3.7% 4d-2(N5)
250 54.374ag + 8.0% 4d+2(C10) + 8.0% 4d+2(C9) - 5.8% 4d+2(C8) - 5.8% 4d+2(C7) + 4.4% 4d-2(N5) + 4.4% 4d-2(N6)
251 54.688au + 21.4% 9pz(Cu1) + 21.4% 9pz(Cu2) + 9.2% 4d0(C23) - 9.2% 4d0(C24) + 4.8% 4d+2(C24) - 4.8% 4d+2(C23)
252 55.023ag - 32.1% 9pz(Cu2) + 32.1% 9pz(Cu1) - 6.6% 8pz(Cu1) + 6.6% 8pz(Cu2) + 3.2% 9py(Cu1) - 3.2% 9py(Cu2)
253 55.505au - 8.4% 7px(S21) - 8.4% 7px(S22) - 6.8% 4d+2(N3) + 6.8% 4d+2(N4) - 4.7% 12d+2(Cu2) + 4.7% 12d+2(Cu1)
254 56.317au + 12.2% 7py(S21) + 12.2% 7py(S22) - 7.7% 9pz(Cu2) - 7.7% 9pz(Cu1) - 5.8% 8py(S21) - 5.8% 8py(S22)
255 56.359au + 7.3% 4d0(N3) - 7.3% 4d0(N4) - 5.2% 4d0(N6) + 5.2% 4d0(N5) - 4.6% 4d0(C12) + 4.6% 4d0(C11)
256 56.384ag + 7.5% 4d0(N3) + 7.5% 4d0(N4) + 5.4% 4d0(N6) + 5.4% 4d0(N5) + 4.6% 4d0(C12) + 4.6% 4d0(C11)
257 57.398au - 11.7% 4d+1(C10) + 11.7% 4d+1(C9) + 9.7% 4d+1(C8) - 9.7% 4d+1(C7) + 5.9% 4d+1(C12) - 5.9% 4d+1(C11)
258 57.415ag + 11.7% 4d+1(C10) + 11.7% 4d+1(C9) + 9.7% 4d+1(C8) + 9.7% 4d+1(C7) + 6.0% 4d+1(C12) + 6.0% 4d+1(C11)
259 58.119au - 8.8% 4d-1(C9) + 8.8% 4d-1(C10) + 5.7% 4d0(C10) - 5.7% 4d0(C9) + 5.5% 4d-1(C23) - 5.5% 4d-1(C24)
260 58.310ag - 11.5% 4d-1(C9) - 11.5% 4d-1(C10) - 6.6% 4d0(C10) - 6.6% 4d0(C9) + 5.9% 4d0(C12) + 5.9% 4d0(C11)
261 58.398au - 40.1% 4d-2(C24) + 40.1% 4d-2(C23) - 3.2% 1s(H28) + 3.2% 1s(H27) + 2.6% 1s(H30) - 2.6% 1s(H29)
262 58.520ag + 35.9% 4d-2(C24) + 35.9% 4d-2(C23) + 3.1% 1s(H29) + 3.1% 1s(H30) + 3.1% 9pz(Cu1) - 3.1% 9pz(Cu2)
263 58.569ag + 16.6% 4d-1(C23) + 16.6% 4d-1(C24) - 16.4% 4d0(C23) - 16.4% 4d0(C24) + 3.7% 1s(H26) + 3.7% 1s(H25)
264 58.686au + 17.1% 4d-1(C24) - 17.1% 4d-1(C23) + 4.1% 4d-1(C12) - 4.1% 4d-1(C11) + 3.1% 4d0(C23) - 3.1% 4d0(C24)
265 58.791ag - 7.9% 4d-1(C8) - 7.9% 4d-1(C7) - 5.5% 4d0(C7) - 5.5% 4d0(C8) + 4.6% 4d-1(C12) + 4.6% 4d-1(C11)
266 58.879au + 8.6% 4d-1(C8) - 8.6% 4d-1(C7) - 4.9% 4d0(C7) + 4.9% 4d0(C8) + 4.7% 4d-1(C24) - 4.7% 4d-1(C23)
267 59.328ag - 16.6% 4d-1(C24) - 16.6% 4d-1(C23) - 11.5% 4d0(C23) - 11.5% 4d0(C24) + 4.0% 7py(S22) - 4.0% 7py(S21)
268 59.870au - 9.3% 4d+1(C12) + 9.3% 4d+1(C11) + 4.4% 4d0(N6) - 4.4% 4d0(N5) - 4.1% 4d+1(N5) + 4.1% 4d+1(N6)
269 59.877ag + 9.2% 4d+1(C12) + 9.2% 4d+1(C11) - 4.2% 4d+1(N5) - 4.2% 4d+1(N6) - 4.2% 4d0(N6) - 4.2% 4d0(N5)
270 60.491au + 9.3% 4d0(C23) - 9.3% 4d0(C24) - 8.1% 7py(S21) - 8.1% 7py(S22) + 6.6% 9py(Cu1) + 6.6% 9py(Cu2)
271 60.944au + 16.5% 4d+1(N3) - 16.5% 4d+1(N4) - 6.9% 4d0(C9) + 6.9% 4d0(C10) - 4.8% 4d-1(C10) + 4.8% 4d-1(C9)
272 61.003ag + 15.6% 4d+1(N4) + 15.6% 4d+1(N3) + 5.8% 4d0(C9) + 5.8% 4d0(C10) - 4.9% 4d-1(C10) - 4.9% 4d-1(C9)
273 61.914ag - 32.2% 9py(Cu2) + 32.2% 9py(Cu1) - 6.0% 8py(Cu1) + 6.0% 8py(Cu2) + 1.7% 4d0(C10) + 1.7% 4d0(C9)
274 62.605au - 35.7% 9px(Cu1) - 35.7% 9px(Cu2) + 6.4% 8px(Cu2) + 6.4% 8px(Cu1) - 1.5% 3px(N4) - 1.5% 3px(N3)
275 63.815au + 24.7% 9py(Cu2) + 24.7% 9py(Cu1) + 5.7% 4d0(C24) - 5.7% 4d0(C23) - 4.3% 8py(Cu2) - 4.3% 8py(Cu1)
276 64.230ag + 33.6% 9px(Cu1) - 33.6% 9px(Cu2) - 6.4% 8px(Cu1) + 6.4% 8px(Cu2) + 3.9% 3px(N3) - 3.9% 3px(N4)
277 66.551au - 7.8% 4d+1(C10) + 7.8% 4d+1(C9) - 7.1% 4d+1(C8) + 7.1% 4d+1(C7) + 6.9% 4d0(N4) - 6.9% 4d0(N3)
278 66.554ag - 9.2% 4d0(N4) - 9.2% 4d0(N3) - 6.7% 4d+1(C10) - 6.7% 4d+1(C9) + 6.6% 4d+1(C8) + 6.6% 4d+1(C7)
279 66.622ag - 9.1% 4d-1(N4) - 9.1% 4d-1(N3) - 6.7% 4d0(N5) - 6.7% 4d0(N6) + 5.7% 4d0(C10) + 5.7% 4d0(C9)
280 67.085au + 8.5% 4d-1(N6) - 8.5% 4d-1(N5) - 5.5% 4d0(N5) + 5.5% 4d0(N6) + 5.5% 4d-1(N4) - 5.5% 4d-1(N3)
281 69.268ag + 6.6% 4d-1(N6) + 6.6% 4d-1(N5) - 6.6% 4d-1(N4) - 6.6% 4d-1(N3) + 6.4% 3s(N4) + 6.4% 3s(N3)
282 69.505au + 7.7% 4d-1(N4) - 7.7% 4d-1(N3) - 7.5% 3s(N4) + 7.5% 3s(N3) - 5.9% 4d-1(N6) + 5.9% 4d-1(N5)
283 70.122ag + 9.2% 4d+2(N5) + 9.2% 4d+2(N6) + 6.4% 4d-2(C8) + 6.4% 4d-2(C7) - 5.0% 4d+2(C7) - 5.0% 4d+2(C8)
284 70.522au + 7.9% 4d+2(N5) - 7.9% 4d+2(N6) - 6.9% 4d-2(C8) + 6.9% 4d-2(C7) - 5.6% 4d-2(C10) + 5.6% 4d-2(C9)
285 71.572ag - 12.3% 4d-2(N3) - 12.3% 4d-2(N4) - 9.3% 4d+2(C12) - 9.3% 4d+2(C11) + 8.3% 4d+2(N6) + 8.3% 4d+2(N5)
286 71.736au + 12.0% 4d-2(N4) - 12.0% 4d-2(N3) - 9.1% 4d+2(N6) + 9.1% 4d+2(N5) + 8.6% 4d+2(C12) - 8.6% 4d+2(C11)
287 76.758ag + 10.1% 4d+2(C8) + 10.1% 4d+2(C7) + 7.2% 4d-2(N4) + 7.2% 4d-2(N3) + 6.1% 4d-2(C12) + 6.1% 4d-2(C11)
288 76.773au + 9.2% 4d-2(N3) - 9.2% 4d-2(N4) - 8.4% 4d+2(C8) + 8.4% 4d+2(C7) - 5.7% 4d-2(C12) + 5.7% 4d-2(C11)
289 77.678ag - 10.7% 4d+2(C10) - 10.7% 4d+2(C9) - 8.7% 4d+2(N3) - 8.7% 4d+2(N4) - 5.0% 4d-2(C8) - 5.0% 4d-2(C7)
290 78.009au - 10.4% 4d+2(N3) + 10.4% 4d+2(N4) - 10.1% 4d+2(C10) + 10.1% 4d+2(C9) - 4.1% 4d-2(C7) + 4.1% 4d-2(C8)
291 79.809au - 9.6% 4d-2(N6) + 9.6% 4d-2(N5) - 7.0% 4d-2(C12) + 7.0% 4d-2(C11) - 5.4% 4d-2(C8) + 5.4% 4d-2(C7)
292 79.830ag + 9.3% 4d-2(N6) + 9.3% 4d-2(N5) + 6.8% 4d-2(C12) + 6.8% 4d-2(C11) + 5.5% 4d-2(C8) + 5.5% 4d-2(C7)
293 84.512ag + 27.8% 4s(Cu1) + 27.8% 4s(Cu2) - 14.7% 3s(Cu1) - 14.7% 3s(Cu2) + 4.2% 11d0(Cu2) + 4.2% 11d0(Cu1)
294 88.154au - 17.4% 4s(Cu2) + 17.4% 4s(Cu1) + 10.2% 11d0(Cu1) - 10.2% 11d0(Cu2) - 8.9% 3s(Cu1) + 8.9% 3s(Cu2)
295 94.029au - 29.7% 11d+1(Cu2) + 29.7% 11d+1(Cu1) + 12.1% 10d+1(Cu2) - 12.1% 10d+1(Cu1) + 3.1% 11d-1(Cu1) - 3.1% 11d-1(Cu2)
296 94.125au - 23.9% 11d-1(Cu2) + 23.9% 11d-1(Cu1) - 9.7% 10d-1(Cu1) + 9.7% 10d-1(Cu2) - 5.4% 11d0(Cu1) + 5.4% 11d0(Cu2)
297 95.289ag + 30.5% 11d-1(Cu2) + 30.5% 11d-1(Cu1) - 12.1% 10d-1(Cu1) - 12.1% 10d-1(Cu2) - 4.7% 11d0(Cu1) - 4.7% 11d0(Cu2)
298 98.286au + 14.7% 11d+2(Cu1) - 14.7% 11d+2(Cu2) - 11.1% 11d0(Cu2) + 11.1% 11d0(Cu1) - 8.9% 11d-1(Cu2) + 8.9% 11d-1(Cu1)
299 98.294ag - 20.3% 11d0(Cu1) - 20.3% 11d0(Cu2) + 7.6% 10d0(Cu1) + 7.6% 10d0(Cu2) - 5.4% 11d+2(Cu1) - 5.4% 11d+2(Cu2)
300 98.359ag + 31.0% 11d+1(Cu1) + 31.0% 11d+1(Cu2) - 11.6% 10d+1(Cu1) - 11.6% 10d+1(Cu2) + 3.6% 11d-2(Cu1) + 3.6% 11d-2(Cu2)
301 101.481au - 34.4% 11d-2(Cu2) + 34.4% 11d-2(Cu1) - 12.1% 10d-2(Cu1) + 12.1% 10d-2(Cu2) + 2.5% 11d+1(Cu2) - 2.5% 11d+1(Cu1)
302 103.755ag + 31.3% 11d-2(Cu1) + 31.3% 11d-2(Cu2) - 10.6% 10d-2(Cu1) - 10.6% 10d-2(Cu2) - 3.6% 11d+1(Cu1) - 3.6% 11d+1(Cu2)
303 104.328ag + 28.4% 11d+2(Cu2) + 28.4% 11d+2(Cu1) - 9.7% 10d+2(Cu2) - 9.7% 10d+2(Cu1) - 5.6% 11d0(Cu2) - 5.6% 11d0(Cu1)
304 116.101au + 17.9% 11d+2(Cu2) - 17.9% 11d+2(Cu1) - 11.4% 4s(Cu1) + 11.4% 4s(Cu2) - 9.4% 11d0(Cu2) + 9.4% 11d0(Cu1)
305 498.662ag + 37.5% 2s(S21) + 37.5% 2s(S22) + 14.3% 3s(S21) + 14.3% 3s(S22) - -2.1% 4s(S21) - -2.1% 4s(S22)
306 499.943au + 37.5% 2s(S21) - 37.5% 2s(S22) + 14.4% 3s(S21) - 14.4% 3s(S22) + -2.2% 4s(S22) - -2.2% 4s(S21)

COMPOSITION OF BETA-SPIN MOLECULAR ORBITALS (%)

MO# Energy(eV) Symm Composition in terms of most important AOs
(signs indicate the signs of the corresponding LCAO-MO coeffic ients
1 -8793.216au - 49.9% 1s(Cu2) + 49.9% 1s(Cu1)
2 -8793.216ag + 49.9% 1s(Cu2) + 49.9% 1s(Cu1)
3 -2421.280au - 49.9% 1s(S22) + 49.9% 1s(S21)
4 -2421.280ag + 49.9% 1s(S22) + 49.9% 1s(S21)
5 -1059.807au - 49.3% 2s(Cu2) + 49.3% 2s(Cu1) + 0.9% 3s(Cu1) - 0.9% 3s(Cu2)
6 -1059.807ag + 49.3% 2s(Cu2) + 49.3% 2s(Cu1) + 0.8% 3s(Cu1) + 0.8% 3s(Cu2)
7 -929.318ag - 36.3% 7px(Cu2) + 36.3% 7px(Cu1) + 11.7% 7py(Cu1) - 11.7% 7py(Cu2) + 1.5% 7pz(Cu2) - 1.5% 7pz(Cu1)
8 -929.318au + 31.9% 7px(Cu2) + 31.9% 7px(Cu1) + 15.6% 7py(Cu1) + 15.6% 7py(Cu2) - 2.0% 7pz(Cu2) - 2.0% 7pz(Cu1)
9 -929.317au + 29.1% 7py(Cu1) + 29.1% 7py(Cu2) - 17.6% 7px(Cu2) - 17.6% 7px(Cu1) - 2.8% 7pz(Cu2) - 2.8% 7pz(Cu1)
10 -929.317ag + 33.0% 7py(Cu1) - 33.0% 7py(Cu2) + 13.2% 7px(Cu2) - 13.2% 7px(Cu1) + 3.3% 7pz(Cu2) - 3.3% 7pz(Cu1)
11 -929.270ag + 44.7% 7pz(Cu1) - 44.7% 7pz(Cu2) - 4.8% 7py(Cu2) + 4.8% 7py(Cu1)
12 -929.270au + 44.7% 7pz(Cu1) + 44.7% 7pz(Cu2) + 4.8% 7py(Cu2) + 4.8% 7py(Cu1)
13 -395.170au - 49.8% 1s(N6) + 49.8% 1s(N5)
14 -395.170ag + 49.8% 1s(N6) + 49.8% 1s(N5)
15 -394.019au - 49.8% 1s(N4) + 49.8% 1s(N3)
16 -394.019ag + 49.8% 1s(N4) + 49.8% 1s(N3)
17 -282.382au - 49.7% 1s(C10) + 49.7% 1s(C9)
18 -282.382ag + 49.7% 1s(C10) + 49.7% 1s(C9)
19 -281.321ag + 49.7% 1s(C12) + 49.7% 1s(C11)
20 -281.321au - 49.7% 1s(C12) + 49.7% 1s(C11)
21 -281.019au - 49.7% 1s(C8) + 49.7% 1s(C7)
22 -281.019ag + 49.7% 1s(C8) + 49.7% 1s(C7)
23 -280.384ag + 49.8% 1s(C24) + 49.8% 1s(C23)
24 -280.384au - 49.8% 1s(C24) + 49.8% 1s(C23)
25 -218.603au - 38.1% 3s(S22) + 38.1% 3s(S21) - 10.9% 2s(S21) + 10.9% 2s(S22) - 0.9% 4s(S22) + 0.9% 4s(S21)
26 -218.603ag + 38.1% 3s(S21) + 38.1% 3s(S22) - 10.9% 2s(S22) - 10.9% 2s(S21) + 0.9% 4s(S22) + 0.9% 4s(S21)
27 -163.208ag - 24.4% 6py(S22) + 24.4% 6py(S21) + 24.1% 6pz(S21) - 24.1% 6pz(S22) + 0.8% 7py(S21) - 0.8% 7py(S22)
28 -163.208au + 24.4% 6py(S22) + 24.4% 6py(S21) + 24.1% 6pz(S21) + 24.1% 6pz(S22) + 0.8% 7py(S22) + 0.8% 7py(S21)
29 -163.050au + 24.4% 6pz(S22) + 24.4% 6pz(S21) - 24.1% 6py(S21) - 24.1% 6py(S22) + 0.8% 7pz(S22) + 0.8% 7pz(S21)
30 -163.050ag + 24.4% 6pz(S21) - 24.4% 6pz(S22) + 24.1% 6py(S22) - 24.1% 6py(S21) - 0.8% 7pz(S22) + 0.8% 7pz(S21)
31 -163.032au + 48.4% 6px(S22) + 48.4% 6px(S21) + 1.6% 7px(S21) + 1.6% 7px(S22)
32 -163.032ag - 48.4% 6px(S22) + 48.4% 6px(S21) + 1.6% 7px(S21) - 1.6% 7px(S22)
33 -120.540ag + 29.2% 3s(Cu1) + 29.2% 3s(Cu2) + 20.0% 4s(Cu1) + 20.0% 4s(Cu2) - 0.6% 2s(Cu1) - 0.6% 2s(Cu2)
34 -120.533au + 29.2% 3s(Cu1) - 29.2% 3s(Cu2) + 20.0% 4s(Cu1) - 20.0% 4s(Cu2) + 0.6% 2s(Cu2) - 0.6% 2s(Cu1)
35 -79.577ag - 39.5% 8px(Cu2) + 39.5% 8px(Cu1) - 10.0% 9px(Cu2) + 10.0% 9px(Cu1)
36 -79.508au + 39.7% 8px(Cu1) + 39.7% 8px(Cu2) + 9.9% 9px(Cu1) + 9.9% 9px(Cu2)
37 -79.492au + 22.4% 8pz(Cu2) + 22.4% 8pz(Cu1) - 17.2% 8py(Cu1) - 17.2% 8py(Cu2) + 5.6% 9pz(Cu2) + 5.6% 9pz(Cu1)
38 -79.485ag + 25.5% 8pz(Cu1) - 25.5% 8pz(Cu2) + 14.1% 8py(Cu2) - 14.1% 8py(Cu1) - 6.4% 9pz(Cu2) + 6.4% 9pz(Cu1)
39 -79.476au + 22.4% 8py(Cu2) + 22.4% 8py(Cu1) + 17.2% 8pz(Cu1) + 17.2% 8pz(Cu2) + 5.6% 9py(Cu2) + 5.6% 9py(Cu1)
40 -79.470ag - 25.5% 8py(Cu2) + 25.5% 8py(Cu1) + 14.1% 8pz(Cu1) - 14.1% 8pz(Cu2) - 6.4% 9py(Cu2) + 6.4% 9py(Cu1)
41 -31.406au - 11.7% 3s(N6) + 11.7% 3s(N5) + 8.9% 2s(N5) - 8.9% 2s(N6) + 5.9% 3s(N3) - 5.9% 3s(N4)
42 -31.406ag + 11.8% 3s(N6) + 11.8% 3s(N5) + 8.9% 2s(N5) + 8.9% 2s(N6) + 5.9% 3s(N3) + 5.9% 3s(N4)
43 -27.554ag + 9.9% 3s(N3) + 9.9% 3s(N4) + 9.8% 2s(N3) + 9.8% 2s(N4) - 8.1% 3s(N6) - 8.1% 3s(N5)
44 -27.554au + 9.9% 3s(N3) - 9.9% 3s(N4) + 9.8% 2s(N3) - 9.8% 2s(N4) + 8.1% 3s(N6) - 8.1% 3s(N5)
45 -23.936ag + 8.1% 2s(C12) + 8.1% 2s(C11) + 6.0% 2s(C7) + 6.0% 2s(C8) - 5.8% 2s(C9) - 5.8% 2s(C10)
46 -23.936au - 8.1% 2s(C12) + 8.1% 2s(C11) + 6.0% 2s(C7) - 6.0% 2s(C8) + 5.8% 2s(C9) - 5.8% 2s(C10)
47 -23.449ag + 11.7% 4s(S21) + 11.7% 4s(S22) + 11.4% 3s(C23) + 11.4% 3s(C24) + 10.0% 2s(C24) + 10.0% 2s(C23)
48 -23.392au + 11.9% 3s(C24) - 11.9% 3s(C23) - 11.3% 4s(S22) + 11.3% 4s(S21) - 10.4% 2s(C23) + 10.4% 2s(C24)
49 -20.530ag + 7.6% 2px(N5) - 7.6% 2px(N6) + 5.7% 1s(H18) + 5.7% 1s(H17) - 4.1% 3px(N6) + 4.1% 3px(N5)
50 -20.524au + 7.5% 2px(N5) + 7.5% 2px(N6) + 5.7% 1s(H18) - 5.7% 1s(H17) - 4.1% 2px(C8) - 4.1% 2px(C7)
51 -19.862ag + 9.1% 4s(S21) + 9.1% 4s(S22) + 6.0% 5s(S22) + 6.0% 5s(S21) - 4.5% 2s(C24) - 4.5% 2s(C23)
52 -19.800au + 5.3% 2px(C10) + 5.3% 2px(C9) - 5.0% 2s(C8) + 5.0% 2s(C7) - 4.1% 2px(N6) - 4.1% 2px(N5)
53 -19.775ag + 3.9% 4s(S21) + 3.9% 4s(S22) + 3.8% 2px(C10) - 3.8% 2px(C9) + 3.6% 2s(C8) + 3.6% 2s(C7)
54 -19.678au + 14.3% 4s(S21) - 14.3% 4s(S22) + 8.9% 5s(S21) - 8.9% 5s(S22) - 5.9% 2s(C24) + 5.9% 2s(C23)
55 -18.921au + 4.2% 1s(H16) - 4.2% 1s(H15) + 3.7% 2py(C9) + 3.7% 2py(C10) - 3.1% 2py(C12) - 3.1% 2py(C11)
56 -18.917ag + 4.1% 1s(H16) + 4.1% 1s(H15) - 3.7% 2py(C10) + 3.7% 2py(C9) - 3.1% 2py(C12) + 3.1% 2py(C11)
57 -15.811ag - 6.2% 2px(C8) + 6.2% 2px(C7) + 3.6% 2py(N6) - 3.6% 2py(N5) + 3.4% 2px(C12) - 3.4% 2px(C11)
58 -15.804au + 6.4% 2px(C8) + 6.4% 2px(C7) - 3.8% 2py(N6) - 3.8% 2py(N5) - 3.4% 2px(C12) - 3.4% 2px(C11)
59 -15.454ag + 7.2% 1s(H19) + 7.2% 1s(H20) - 6.6% 2px(C12) + 6.6% 2px(C11) + 4.5% 2s(H20) + 4.5% 2s(H19)
60 -15.454au + 7.2% 1s(H19) - 7.2% 1s(H20) + 6.8% 2px(C12) + 6.8% 2px(C11) - 4.5% 2s(H20) + 4.5% 2s(H19)
61 -15.440au + 8.2% 2pz(N5) + 8.2% 2pz(N6) + 6.1% 3pz(N6) + 6.1% 3pz(N5) + 4.5% 2pz(C10) + 4.5% 2pz(C9)
62 -15.440ag + 8.1% 2pz(N5) - 8.1% 2pz(N6) - 6.1% 3pz(N6) + 6.1% 3pz(N5) + 4.6% 2pz(C10) - 4.6% 2pz(C9)
63 -14.949ag - 10.1% 2py(C8) + 10.1% 2py(C7) + 7.2% 1s(H14) + 7.2% 1s(H13) + 4.7% 2py(N4) - 4.7% 2py(N3)
64 -14.947au + 10.2% 2py(C7) + 10.2% 2py(C8) + 7.3% 1s(H13) - 7.3% 1s(H14) - 4.7% 2s(H14) + 4.7% 2s(H13)
65 -14.544ag + 8.3% 2pz(C23) - 8.3% 2pz(C24) - 7.2% 1s(H26) - 7.2% 1s(H25) + 5.7% 2py(C24) - 5.7% 2py(C23)
66 -14.416au + 8.6% 2py(C23) + 8.6% 2py(C24) - 8.0% 1s(H26) + 8.0% 1s(H25) - 7.8% 2pz(C24) - 7.8% 2pz(C23)
67 -14.294au + 16.8% 2px(C24) + 16.8% 2px(C23) + 9.4% 3px(C24) + 9.4% 3px(C23) - 6.0% 1s(H28) + 6.0% 1s(H27)
68 -14.250ag - 17.5% 2px(C24) + 17.5% 2px(C23) + 9.6% 3px(C23) - 9.6% 3px(C24) + 6.1% 1s(H30) + 6.1% 1s(H29)
69 -13.722ag + 7.8% 2px(N3) - 7.8% 2px(N4) - 4.7% 2py(C24) + 4.7% 2py(C23) - 4.2% 5s(Cu2) - 4.2% 5s(Cu1)
70 -13.364au + 14.5% 2px(N3) + 14.5% 2px(N4) + 6.3% 3px(N3) + 6.3% 3px(N4) - 4.0% 2px(C8) - 4.0% 2px(C7)
71 -13.168au + 6.2% 8py(S21) + 6.2% 8py(S22) - 6.0% 2py(C24) - 6.0% 2py(C23) + 4.7% 10d-2(Cu1) - 4.7% 10d-2(Cu2)
72 -12.966ag - 4.9% 8py(S21) + 4.9% 8py(S22) + 4.7% 8pz(S22) - 4.7% 8pz(S21) + 4.5% 2py(C24) - 4.5% 2py(C23)
73 -12.212au + 7.4% 10d+1(Cu1) - 7.4% 10d+1(Cu2) + 7.2% 10d-2(Cu1) - 7.2% 10d-2(Cu2) - 4.3% 11d+1(Cu2) + 4.3% 11d+1(Cu1)
74 -11.944ag - 7.6% 2pz(N4) + 7.6% 2pz(N3) + 7.1% 2pz(N6) - 7.1% 2pz(N5) + 5.5% 3pz(N3) - 5.5% 3pz(N4)
75 -11.670au + 7.1% 10d-2(Cu1) - 7.1% 10d-2(Cu2) - 5.8% 8pz(S22) - 5.8% 8pz(S21) + 3.8% 11d-2(Cu1) - 3.8% 11d-2(Cu2)
76 -11.545ag + 12.8% 10d0(Cu1) + 12.8% 10d0(Cu2) + 7.1% 11d0(Cu1) + 7.1% 11d0(Cu2) - 4.0% 10d-1(Cu1) - 4.0% 10d-1(Cu2)
77 -11.533au - 6.8% 8px(S22) - 6.8% 8px(S21) + 5.8% 10d-1(Cu1) - 5.8% 10d-1(Cu2) - 5.5% 10d+2(Cu2) + 5.5% 10d+2(Cu1)
78 -11.390ag + 22.5% 10d-2(Cu2) + 22.5% 10d-2(Cu1) + 12.0% 11d-2(Cu1) + 12.0% 11d-2(Cu2) + 4.3% 12d-2(Cu1) + 4.3% 12d-2(Cu2)
79 -11.205au + 18.8% 10d-1(Cu1) - 18.8% 10d-1(Cu2) - 10.2% 11d-1(Cu2) + 10.2% 11d-1(Cu1) + 6.9% 10d0(Cu2) - 6.9% 10d0(Cu1)
80 -11.083au + 15.4% 10d+1(Cu1) - 15.4% 10d+1(Cu2) + 8.2% 11d+1(Cu1) - 8.2% 11d+1(Cu2) - 3.6% 2pz(N4) - 3.6% 2pz(N3)
81 -10.981ag + 17.9% 10d-1(Cu2) + 17.9% 10d-1(Cu1) + 9.7% 11d-1(Cu1) + 9.7% 11d-1(Cu2) + 6.3% 10d0(Cu1) + 6.3% 10d0(Cu2)
82 -10.706ag + 19.5% 10d+1(Cu1) + 19.5% 10d+1(Cu2) + 10.3% 11d+1(Cu1) + 10.3% 11d+1(Cu2) + 2.9% 12d+1(Cu2) + 2.9% 12d+1(Cu1)
83 -10.606au + 14.8% 10d0(Cu1) - 14.8% 10d0(Cu2) + 7.9% 11d0(Cu1) - 7.9% 11d0(Cu2) - 6.0% 5s(Cu2) + 6.0% 5s(Cu1)
84 -10.387ag + 6.6% 8pz(S21) - 6.6% 8pz(S22) + 4.4% 10d0(Cu2) + 4.4% 10d0(Cu1) + 4.1% 10d+2(Cu1) + 4.1% 10d+2(Cu2)
85 -9.993ag + 15.7% 10d+2(Cu1) + 15.7% 10d+2(Cu2) + 8.7% 11d+2(Cu1) + 8.7% 11d+2(Cu2) + 4.0% 12d+2(Cu2) + 4.0% 12d+2(Cu1)
86 -9.866au + 8.3% 2pz(C12) + 8.3% 2pz(C11) + 7.2% 2pz(C7) + 7.2% 2pz(C8) - 6.4% 2pz(C9) - 6.4% 2pz(C10)
87 -9.855ag - 8.3% 2pz(C12) + 8.3% 2pz(C11) + 6.8% 2pz(C7) - 6.8% 2pz(C8) + 6.5% 2pz(C9) - 6.5% 2pz(C10)
88 -9.428ag + 19.3% 8px(S21) - 19.3% 8px(S22) + 12.3% 9px(S21) - 12.3% 9px(S22) - 6.5% 7px(S22) + 6.5% 7px(S21)
89 -8.796au HOMO + 11.3% 8py(S22) + 11.3% 8py(S21) - 7.4% 10d-2(Cu1) + 7.4% 10d-2(Cu2) + 5.9% 9py(S21) + 5.9% 9py(S22)
90 -6.518au LUMO + 16.0% 10d+2(Cu1) - 16.0% 10d+2(Cu2) + 9.5% 8px(S21) + 9.5% 8px(S22) - 7.6% 11d+2(Cu2) + 7.6% 11d+2(Cu1)
91 -3.340au + 13.8% 13pz(Cu2) + 13.8% 13pz(Cu1) - 4.5% 2pz(C9) - 4.5% 2pz(C10) + 3.7% 9pz(S21) + 3.7% 9pz(S22)
92 -2.955ag + 9.6% 2pz(C9) - 9.6% 2pz(C10) - 8.0% 3pz(C10) + 8.0% 3pz(C9) + 5.4% 2pz(N5) - 5.4% 2pz(N6)
93 -2.911ag + 33.6% 6s(Cu1) + 33.6% 6s(Cu2) + 5.5% 5s(Cu2) + 5.5% 5s(Cu1) - -4.4% 5s(S21) - -4.4% 5s(S22)
94 -2.705au + 5.4% 2pz(C9) + 5.4% 2pz(C10) + 5.3% 3pz(C10) + 5.3% 3pz(C9) + 4.0% 13pz(Cu1) + 4.0% 13pz(Cu2)
95 -1.967ag - 9.8% 2pz(C8) + 9.8% 2pz(C7) + 8.0% 3pz(C7) - 8.0% 3pz(C8) + 7.2% 2pz(C12) - 7.2% 2pz(C11)
96 -1.868au + 8.9% 2pz(C8) + 8.9% 2pz(C7) + 7.9% 3pz(C7) + 7.9% 3pz(C8) - 6.0% 2pz(C12) - 6.0% 2pz(C11)
97 -1.612au - 32.3% 6s(Cu2) + 32.3% 6s(Cu1) + 10.5% 2s(H18) - 10.5% 2s(H17) + 3.6% 5s(Cu1) - 3.6% 5s(Cu2)
98 -1.316ag + 9.0% 9pz(S22) - 9.0% 9pz(S21) - 6.7% 9py(S21) + 6.7% 9py(S22) - 4.3% 8pz(S21) + 4.3% 8pz(S22)
99 -0.983ag + 37.3% 2s(H18) + 37.3% 2s(H17) + -3.3% 3px(N6) - -3.3% 3px(N5) - -2.8% 3s(N5) - -2.8% 3s(N6)
100 -0.743au - 32.6% 2s(H18) + 32.6% 2s(H17) - 12.4% 6s(Cu2) + 12.4% 6s(Cu1) + -3.7% 3px(N6) + -3.7% 3px(N5)
101 -0.158ag + 13.7% 5s(Cu1) + 13.7% 5s(Cu2) - 7.6% 6s(Cu1) - 7.6% 6s(Cu2) - 5.4% 13px(Cu1) + 5.4% 13px(Cu2)
102 -0.098au + 18.1% 2s(H15) - 18.1% 2s(H16) + 8.0% 2s(H30) - 8.0% 2s(H29) - 6.9% 13py(Cu2) - 6.9% 13py(Cu1)
103 0.092ag + 15.9% 13pz(Cu2) - 15.9% 13pz(Cu1) + 6.2% 2s(H27) + 6.2% 2s(H28) - 6.1% 2s(H15) - 6.1% 2s(H16)
104 0.217au - 13.5% 5s(Cu2) + 13.5% 5s(Cu1) + 11.1% 2s(H14) - 11.1% 2s(H13) - 7.8% 2s(H27) + 7.8% 2s(H28)
105 0.641ag - 10.6% 2s(H16) - 10.6% 2s(H15) - 7.7% 2s(H20) - 7.7% 2s(H19) + 5.0% 13pz(Cu1) - 5.0% 13pz(Cu2)
106 0.650au - 12.7% 13pz(Cu1) - 12.7% 13pz(Cu2) + 5.2% 2s(H20) - 5.2% 2s(H19) + 5.1% 8pz(S21) + 5.1% 8pz(S22)
107 0.903au + 19.7% 2s(H19) - 19.7% 2s(H20) - 5.4% 2s(H14) + 5.4% 2s(H13) - 5.0% 13pz(Cu1) - 5.0% 13pz(Cu2)
108 0.972ag + 24.2% 2s(H20) + 24.2% 2s(H19) - 10.7% 2s(H16) - 10.7% 2s(H15) + -3.8% 3px(C12) - -3.8% 3px(C11)
109 1.271au - 11.7% 2s(H15) + 11.7% 2s(H16) - 11.5% 2s(H20) + 11.5% 2s(H19) - 7.8% 5s(Cu1) + 7.8% 5s(Cu2)
110 1.319ag + 26.9% 2s(H14) + 26.9% 2s(H13) - 7.6% 13pz(Cu2) + 7.6% 13pz(Cu1) + -4.9% 3py(C8) - -4.9% 3py(C7)
111 1.600ag + 17.0% 2s(H26) + 17.0% 2s(H25) + 5.5% 2s(H20) + 5.5% 2s(H19) + 5.0% 13px(Cu2) - 5.0% 13px(Cu1)
112 1.615au - 19.7% 2s(H26) + 19.7% 2s(H25) - 7.3% 2s(H14) + 7.3% 2s(H13) + 3.9% 13pz(Cu2) + 3.9% 13pz(Cu1)
113 1.719au - 15.1% 2s(H30) + 15.1% 2s(H29) + 7.2% 2s(H28) - 7.2% 2s(H27) - 6.7% 2s(H26) + 6.7% 2s(H25)
114 1.839ag + 15.2% 2s(H29) + 15.2% 2s(H30) + 13.1% 2s(H28) + 13.1% 2s(H27) - 7.2% 2py(C24) + 7.2% 2py(C23)
115 1.851au + 19.8% 2s(H27) - 19.8% 2s(H28) - 9.9% 2s(H13) + 9.9% 2s(H14) - 7.0% 2s(H30) + 7.0% 2s(H29)
116 2.182ag - 9.9% 13py(Cu2) + 9.9% 13py(Cu1) + 5.5% 13pz(Cu2) - 5.5% 13pz(Cu1) - 5.0% 2s(H27) - 5.0% 2s(H28)
117 2.327au - 5.3% 3py(C12) - 5.3% 3py(C11) - 5.0% 13py(Cu2) - 5.0% 13py(Cu1) - 3.3% 2s(H25) + 3.3% 2s(H26)
118 2.355ag + 9.7% 2s(H27) + 9.7% 2s(H28) - 9.0% 2s(H30) - 9.0% 2s(H29) - 5.4% 13py(Cu2) + 5.4% 13py(Cu1)
119 2.810au + 15.0% 3px(C9) + 15.0% 3px(C10) + 6.4% 3px(C8) + 6.4% 3px(C7) + 3.7% 2px(C9) + 3.7% 2px(C10)
120 3.048ag - 14.5% 3px(C10) + 14.5% 3px(C9) + 9.0% 13py(Cu2) - 9.0% 13py(Cu1) - 7.3% 3py(C12) + 7.3% 3py(C11)
121 3.197ag - 11.4% 3px(C7) + 11.4% 3px(C8) - 9.2% 13py(Cu2) + 9.2% 13py(Cu1) + 5.5% 2s(H25) + 5.5% 2s(H26)
122 3.247au - 15.6% 13py(Cu2) - 15.6% 13py(Cu1) + 9.5% 3px(C8) + 9.5% 3px(C7) + -6.0% 3py(N4) + -6.0% 3py(N3)
123 3.924ag + 18.3% 13px(Cu1) - 18.3% 13px(Cu2) + 8.0% 9py(S22) - 8.0% 9py(S21) - 6.0% 9pz(S22) + 6.0% 9pz(S21)
124 5.051ag + 11.1% 9py(S21) - 11.1% 9py(S22) + 6.3% 3s(C10) + 6.3% 3s(C9) - 4.9% 3py(C9) + 4.9% 3py(C10)
125 5.152au + 20.5% 9py(S21) + 20.5% 9py(S22) - 10.4% 9pz(S21) - 10.4% 9pz(S22) + 5.1% 3px(C8) + 5.1% 3px(C7)
126 5.269ag + 12.0% 9px(S22) - 12.0% 9px(S21) - 7.2% 3px(C8) + 7.2% 3px(C7) - 7.0% 9py(S21) + 7.0% 9py(S22)
127 5.505au + 8.3% 3s(C9) - 8.3% 3s(C10) - 7.1% 3py(C10) - 7.1% 3py(C9) - 6.6% 3px(C12) - 6.6% 3px(C11)
128 5.982au + 24.6% 9pz(S22) + 24.6% 9pz(S21) + 6.9% 9py(S21) + 6.9% 9py(S22) - 6.4% 8pz(S22) - 6.4% 8pz(S21)
129 6.298ag + 11.2% 3s(C10) + 11.2% 3s(C9) + -9.2% 3px(N4) - -9.2% 3px(N3) + 8.7% 3py(C10) - 8.7% 3py(C9)
130 6.773ag - 24.0% 9pz(S22) + 24.0% 9pz(S21) - 5.9% 8pz(S21) + 5.9% 8pz(S22) - 1.8% 2s(H29) - 1.8% 2s(H30)
131 7.167au - 19.5% 9px(S22) - 19.5% 9px(S21) + 8.8% 3py(C10) + 8.8% 3py(C9) - -7.6% 3px(N4) - -7.6% 3px(N3)
132 7.523au - 11.4% 3px(C10) - 11.4% 3px(C9) + 8.9% 3s(C9) - 8.9% 3s(C10) - -8.5% 3px(N6) - -8.5% 3px(N5)
133 7.975ag + 11.2% 9px(S21) - 11.2% 9px(S22) - 8.6% 3px(C12) + 8.6% 3px(C11) - 8.5% 3s(C10) - 8.5% 3s(C9)
134 8.803au - 15.1% 3s(C11) + 15.1% 3s(C12) - 11.6% 3s(C8) + 11.6% 3s(C7) + 7.4% 2s(H20) - 7.4% 2s(H19)
135 8.823ag - 11.3% 3s(C11) - 11.3% 3s(C12) + 10.2% 3s(C8) + 10.2% 3s(C7) - -6.5% 3px(C12) + -6.5% 3px(C11)
136 9.931au + 12.0% 3px(C23) + 12.0% 3px(C24) - 9.3% 10d+1(S22) + 9.3% 10d+1(S21) - 6.4% 2px(C23) - 6.4% 2px(C24)
137 10.037ag - 9.7% 3py(C24) + 9.7% 3py(C23) + 6.7% 12d-1(Cu1) + 6.7% 12d-1(Cu2) + 6.2% 10d0(S21) + 6.2% 10d0(S22)
138 10.709au + 9.3% 3pz(C10) + 9.3% 3pz(C9) - 6.7% 12d+1(Cu2) + 6.7% 12d+1(Cu1) - 5.0% 2pz(C9) - 5.0% 2pz(C10)
139 11.165ag - 11.6% 3pz(C10) + 11.6% 3pz(C9) + 7.7% 2pz(C10) - 7.7% 2pz(C9) + 5.4% 3pz(C12) - 5.4% 3pz(C11)
140 11.200au + 20.9% 13px(Cu1) + 20.9% 13px(Cu2) + -8.8% 3px(N3) + -8.8% 3px(N4) - 6.9% 9px(S22) - 6.9% 9px(S21)
141 11.375ag - 10.2% 3px(C8) + 10.2% 3px(C7) + 5.8% 3s(C9) + 5.8% 3s(C10) + 5.3% 3s(C7) + 5.3% 3s(C8)
142 11.511au - 7.0% 3px(C8) - 7.0% 3px(C7) - 4.3% 3s(C10) + 4.3% 3s(C9) - 3.9% 13px(Cu1) - 3.9% 13px(Cu2)
143 11.703au + 7.6% 3py(C23) + 7.6% 3py(C24) - 5.2% 3pz(C12) - 5.2% 3pz(C11) - 3.6% 3py(C11) - 3.6% 3py(C12)
144 12.061ag - 18.4% 3px(C24) + 18.4% 3px(C23) - 8.4% 10d+1(S22) - 8.4% 10d+1(S21) - 5.5% 2px(C23) + 5.5% 2px(C24)
145 12.163ag + 6.4% 1s(H18) + 6.4% 1s(H17) + 4.5% 3pz(C12) - 4.5% 3pz(C11) + 4.4% 2py(C12) - 4.4% 2py(C11)
146 12.425au + 11.0% 13px(Cu1) + 11.0% 13px(Cu2) - 5.4% 2px(C10) - 5.4% 2px(C9) - 4.5% 1s(H18) + 4.5% 1s(H17)
147 12.450ag - 8.0% 3pz(C10) + 8.0% 3pz(C9) - 5.6% 2pz(C9) + 5.6% 2pz(C10) + 4.8% 3pz(C7) - 4.8% 3pz(C8)
148 12.603au + 7.8% 3pz(C10) + 7.8% 3pz(C9) - 5.3% 2pz(C9) - 5.3% 2pz(C10) - 4.7% 3pz(C12) - 4.7% 3pz(C11)
149 12.784au + 8.3% 3pz(C23) + 8.3% 3pz(C24) + 3.9% 9py(S22) + 3.9% 9py(S21) + 3.7% 10d+2(S21) - 3.7% 10d+2(S22)
150 13.018ag + 13.7% 3pz(C23) - 13.7% 3pz(C24) - 4.1% 2pz(C23) + 4.1% 2pz(C24) + 3.5% 3s(C12) + 3.5% 3s(C11)
151 13.128ag - 6.4% 3pz(C23) + 6.4% 3pz(C24) + 6.4% 3s(C12) + 6.4% 3s(C11) + 5.2% 2px(C10) - 5.2% 2px(C9)
152 13.196au - 9.0% 3s(C12) + 9.0% 3s(C11) + 6.3% 1s(H20) - 6.3% 1s(H19) - 5.8% 3s(C10) + 5.8% 3s(C9)
153 13.438au - 8.8% 10d+2(S22) + 8.8% 10d+2(S21) + 5.0% 3pz(C8) + 5.0% 3pz(C7) - 4.3% 2pz(C7) - 4.3% 2pz(C8)
154 13.636ag + 8.9% 3py(C9) - 8.9% 3py(C10) + 4.0% 3pz(C10) - 4.0% 3pz(C9) - 3.5% 1s(H16) - 3.5% 1s(H15)
155 13.833au + 14.5% 3py(C10) + 14.5% 3py(C9) - 4.5% 3py(C7) - 4.5% 3py(C8) - 4.1% 2py(C9) - 4.1% 2py(C10)
156 13.885ag + 12.3% 3pz(C7) - 12.3% 3pz(C8) - 8.5% 2pz(C7) + 8.5% 2pz(C8) + 5.2% 3pz(C12) - 5.2% 3pz(C11)
157 14.151au + 8.6% 3pz(C23) + 8.6% 3pz(C24) + 5.2% 10d+2(S22) - 5.2% 10d+2(S21) + 3.9% 12d-2(Cu2) - 3.9% 12d-2(Cu1)
158 14.589au - 6.5% 3s(C7) + 6.5% 3s(C8) + 5.4% 3pz(C24) + 5.4% 3pz(C23) - 3.9% 5s(S22) + 3.9% 5s(S21)
159 14.701ag + 6.0% 10d+2(S21) + 6.0% 10d+2(S22) + 5.3% 5s(S22) + 5.3% 5s(S21) + 4.5% 3s(C9) + 4.5% 3s(C10)
160 14.756au + 7.6% 12d0(Cu1) - 7.6% 12d0(Cu2) - 5.8% 10d-2(S22) + 5.8% 10d-2(S21) + 3.8% 12d+2(Cu1) - 3.8% 12d+2(Cu2)
161 14.964ag + 6.2% 3s(C8) + 6.2% 3s(C7) + 5.5% 10d+2(S22) + 5.5% 10d+2(S21) + 4.4% 5s(S21) + 4.4% 5s(S22)
162 15.791au + 10.4% 3py(C24) + 10.4% 3py(C23) + 10.0% 12d+1(Cu2) - 10.0% 12d+1(Cu1) + 4.5% 10d+2(S21) - 4.5% 10d+2(S22)
163 15.959ag - 9.6% 3px(C8) + 9.6% 3px(C7) + 6.8% 3px(C10) - 6.8% 3px(C9) + -5.7% 3s(N4) + -5.7% 3s(N3)
164 17.194ag - 21.8% 3pz(N6) + 21.8% 3pz(N5) + 12.0% 2pz(N6) - 12.0% 2pz(N5) + 6.1% 3py(N5) - 6.1% 3py(N6)
165 17.252au + 19.8% 3pz(N6) + 19.8% 3pz(N5) - 11.2% 2pz(N6) - 11.2% 2pz(N5) + 6.0% 3py(N5) + 6.0% 3py(N6)
166 17.359au + 8.7% 3px(C24) + 8.7% 3px(C23) + 7.9% 12d-1(Cu2) - 7.9% 12d-1(Cu1) + 4.8% 10d-2(S22) - 4.8% 10d-2(S21)
167 17.680ag - 16.8% 3py(C24) + 16.8% 3py(C23) + 8.5% 3pz(C24) - 8.5% 3pz(C23) - 4.8% 12d-1(Cu1) - 4.8% 12d-1(Cu2)
168 17.794ag - 5.6% 3py(C10) + 5.6% 3py(C9) - 4.2% 10d-2(S22) - 4.2% 10d-2(S21) - 3.6% 2py(C9) + 3.6% 2py(C10)
169 18.297au + 6.6% 3py(C10) + 6.6% 3py(C9) - 5.1% 10d0(S22) + 5.1% 10d0(S21) - 3.0% 2py(C9) - 3.0% 2py(C10)
170 18.420ag - 7.1% 12d0(Cu1) - 7.1% 12d0(Cu2) + 6.1% 3px(C12) - 6.1% 3px(C11) - 5.5% 10d+1(S22) - 5.5% 10d+1(S21)
171 18.651ag + 10.4% 10d+1(S21) + 10.4% 10d+1(S22) - 9.7% 3px(C24) + 9.7% 3px(C23) - 3.0% 12d0(Cu1) - 3.0% 12d0(Cu2)
172 18.923au + 7.3% 3px(C8) + 7.3% 3px(C7) - 5.1% 12d0(Cu1) + 5.1% 12d0(Cu2) - 4.9% 3px(C23) - 4.9% 3px(C24)
173 19.299au + 8.8% 3px(C11) + 8.8% 3px(C12) - 6.9% 10d0(S21) + 6.9% 10d0(S22) + 5.2% 10d-1(S21) - 5.2% 10d-1(S22)
174 19.305ag - 9.8% 3pz(N4) + 9.8% 3pz(N3) + 8.4% 10d+1(S21) + 8.4% 10d+1(S22) + 5.5% 2pz(N4) - 5.5% 2pz(N3)
175 19.477ag - 14.0% 3px(C12) + 14.0% 3px(C11) - 8.2% 2px(C11) + 8.2% 2px(C12) - 4.3% 12d0(Cu2) - 4.3% 12d0(Cu1)
176 19.654au + 8.9% 3px(C11) + 8.9% 3px(C12) - 4.0% 2px(C12) - 4.0% 2px(C11) - 3.5% 10d0(S22) + 3.5% 10d0(S21)
177 19.911ag - 8.6% 1s(H18) - 8.6% 1s(H17) - 6.8% 3px(N5) + 6.8% 3px(N6) + 6.1% 2px(N5) - 6.1% 2px(N6)
178 20.011au + 6.1% 1s(H18) - 6.1% 1s(H17) + 5.4% 3px(N5) + 5.4% 3px(N6) - 4.7% 2px(N5) - 4.7% 2px(N6)
179 20.061au + 8.7% 10d+1(S22) - 8.7% 10d+1(S21) - 4.8% 2px(C23) - 4.8% 2px(C24) + 4.4% 1s(H30) - 4.4% 1s(H29)
180 20.170au - 5.8% 10d-1(S22) + 5.8% 10d-1(S21) + 5.3% 1s(H28) - 5.3% 1s(H27) + 4.8% 2pz(C24) + 4.8% 2pz(C23)
181 20.705ag - 7.2% 2py(C24) + 7.2% 2py(C23) + 5.3% 1s(H30) + 5.3% 1s(H29) + 4.8% 10d+2(S22) + 4.8% 10d+2(S21)
182 20.918ag + 6.7% 10d-2(S22) + 6.7% 10d-2(S21) + 3.7% 3pz(N4) - 3.7% 3pz(N3) - 3.2% 3py(C10) + 3.2% 3py(C9)
183 21.008au - 5.6% 3s(C10) + 5.6% 3s(C9) + 5.4% 5s(S21) - 5.4% 5s(S22) - 4.9% 2s(C9) + 4.9% 2s(C10)
184 21.226ag + 6.8% 3s(C12) + 6.8% 3s(C11) - 6.1% 2s(C11) - 6.1% 2s(C12) + 5.9% 3py(C7) - 5.9% 3py(C8)
185 21.331au - 6.9% 1s(H26) + 6.9% 1s(H25) - 5.2% 3pz(N3) - 5.2% 3pz(N4) - 5.0% 1s(H28) + 5.0% 1s(H27)
186 21.466au - 4.4% 3py(N6) - 4.4% 3py(N5) + 4.1% 2s(C12) - 4.1% 2s(C11) + 3.9% 1s(H30) - 3.9% 1s(H29)
187 21.594ag - 9.2% 1s(H30) - 9.2% 1s(H29) + 8.7% 2px(C23) - 8.7% 2px(C24) + 8.3% 1s(H27) + 8.3% 1s(H28)
188 21.794ag - 9.8% 2s(C9) - 9.8% 2s(C10) + 9.5% 3px(N5) - 9.5% 3px(N6) + 5.8% 3s(C9) + 5.8% 3s(C10)
189 21.866au - 7.8% 3px(N6) - 7.8% 3px(N5) - 6.7% 2s(C9) + 6.7% 2s(C10) - 4.5% 3s(C10) + 4.5% 3s(C9)
190 21.926au + 12.6% 3pz(N4) + 12.6% 3pz(N3) - 6.1% 2pz(N3) - 6.1% 2pz(N4) + 4.7% 12d+1(Cu2) - 4.7% 12d+1(Cu1)
191 22.212ag - 12.2% 10d+2(S22) - 12.2% 10d+2(S21) - 8.5% 1s(H26) - 8.5% 1s(H25) + 6.5% 5s(S22) + 6.5% 5s(S21)
192 22.674au - 9.8% 10d+1(S21) + 9.8% 10d+1(S22) + 7.2% 12d-1(Cu1) - 7.2% 12d-1(Cu2) - 5.8% 1s(H30) + 5.8% 1s(H29)
193 23.234ag + 12.4% 12d0(Cu2) + 12.4% 12d0(Cu1) - 5.3% 10d-1(S22) - 5.3% 10d-1(S21) - 4.8% 12d+2(Cu1) - 4.8% 12d+2(Cu2)
194 23.571ag + 13.2% 12d-1(Cu1) + 13.2% 12d-1(Cu2) + 11.5% 10d-1(S21) + 11.5% 10d-1(S22) - 4.1% 10d0(S21) - 4.1% 10d0(S22)
195 24.303au + 19.4% 2s(C24) - 19.4% 2s(C23) + 5.4% 10d-1(S22) - 5.4% 10d-1(S21) + 4.6% 1s(H28) - 4.6% 1s(H27)
196 24.329ag - 17.5% 12d+1(Cu1) - 17.5% 12d+1(Cu2) - 9.4% 3py(N4) + 9.4% 3py(N3) - 3.0% 3py(C8) + 3.0% 3py(C7)
197 24.683au - 9.2% 3s(C12) + 9.2% 3s(C11) - 9.1% 3py(C7) - 9.1% 3py(C8) - 7.1% 3s(C7) + 7.1% 3s(C8)
198 24.796ag + 11.0% 3s(C8) + 11.0% 3s(C7) - 9.4% 3s(C12) - 9.4% 3s(C11) - 7.0% 2s(C7) - 7.0% 2s(C8)
199 25.039ag - 12.3% 2s(C24) - 12.3% 2s(C23) + 5.0% 1s(H26) + 5.0% 1s(H25) + 4.6% 12d+2(Cu1) + 4.6% 12d+2(Cu2)
200 25.724ag + 7.0% 3py(C8) - 7.0% 3py(C7) - 6.6% 3py(N3) + 6.6% 3py(N4) + -5.7% 3px(C10) - -5.7% 3px(C9)
201 25.790au - 8.4% 3py(N4) - 8.4% 3py(N3) - 8.3% 2s(C7) + 8.3% 2s(C8) + -5.8% 3px(C9) + -5.8% 3px(C10)
202 27.880ag + 21.6% 12d+2(Cu1) + 21.6% 12d+2(Cu2) - 6.4% 10d0(S22) - 6.4% 10d0(S21) + 4.2% 5s(S21) + 4.2% 5s(S22)
203 28.110au + 17.5% 10d-2(S22) - 17.5% 10d-2(S21) + 12.4% 12d0(Cu1) - 12.4% 12d0(Cu2) - 3.6% 12d-1(Cu2) + 3.6% 12d-1(Cu1)
204 29.164au + 5.7% 3px(C12) + 5.7% 3px(C11) + 5.2% 3s(C24) - 5.2% 3s(C23) - 4.5% 3py(C8) - 4.5% 3py(C7)
205 29.285ag - 9.2% 3px(C12) + 9.2% 3px(C11) - 6.6% 1s(H20) - 6.6% 1s(H19) - 3.4% 3px(N5) + 3.4% 3px(N6)
206 29.885au + 6.6% 3py(C9) + 6.6% 3py(C10) + 6.3% 3px(C11) + 6.3% 3px(C12) - 5.6% 3s(C24) + 5.6% 3s(C23)
207 30.287ag + 7.9% 12d-2(Cu1) + 7.9% 12d-2(Cu2) - 7.1% 3py(C10) + 7.1% 3py(C9) - 7.0% 10d-2(S21) - 7.0% 10d-2(S22)
208 31.702au - 10.5% 3s(N6) + 10.5% 3s(N5) + 10.1% 3px(N5) + 10.1% 3px(N6) - -5.4% 2s(H18) + -5.4% 2s(H17)
209 31.917ag + 11.5% 3px(N5) - 11.5% 3px(N6) + 6.7% 3s(N6) + 6.7% 3s(N5) + 4.9% 3py(N6) - 4.9% 3py(N5)
210 32.151au - 21.3% 12d+2(Cu1) + 21.3% 12d+2(Cu2) + 17.6% 3px(N4) + 17.6% 3px(N3) - 3.9% 2px(N3) - 3.9% 2px(N4)
211 32.390au - 24.5% 3s(C24) + 24.5% 3s(C23) + 6.7% 5s(S21) - 6.7% 5s(S22) - 5.3% 2s(C23) + 5.3% 2s(C24)
212 32.688au - 12.1% 4d+1(N6) + 12.1% 4d+1(N5) - 7.4% 4d+1(C10) + 7.4% 4d+1(C9) - 5.9% 4d+1(C12) + 5.9% 4d+1(C11)
213 32.776ag - 9.2% 4d+1(N5) - 9.2% 4d+1(N6) + 9.2% 3s(C23) + 9.2% 3s(C24) + 7.0% 4d+1(C10) + 7.0% 4d+1(C9)
214 32.853ag + 19.7% 3s(C23) + 19.7% 3s(C24) + 5.7% 3px(N4) - 5.7% 3px(N3) - 3.8% 2s(C23) - 3.8% 2s(C24)
215 33.543au + 4.8% 3py(N3) + 4.8% 3py(N4) - 4.6% 4d0(N4) + 4.6% 4d0(N3) - 4.3% 4d+1(C10) + 4.3% 4d+1(C9)
216 33.688ag - 8.0% 4d+1(C8) - 8.0% 4d+1(C7) - 7.1% 4d0(N3) - 7.1% 4d0(N4) + 5.5% 4d+1(C12) + 5.5% 4d+1(C11)
217 33.750au + 12.1% 3py(N3) + 12.1% 3py(N4) + 5.0% 12d-2(Cu2) - 5.0% 12d-2(Cu1) + 2.8% 4d-2(C8) - 2.8% 4d-2(C7)
218 34.013ag - 28.1% 3px(N4) + 28.1% 3px(N3) + 12.7% 3s(N5) + 12.7% 3s(N6) + 8.0% 3s(C24) + 8.0% 3s(C23)
219 34.354au + 9.1% 4d0(C12) - 9.1% 4d0(C11) + 8.9% 4d0(N5) - 8.9% 4d0(N6) + 5.9% 4d+1(C7) - 5.9% 4d+1(C8)
220 34.630au - 20.5% 3s(N6) + 20.5% 3s(N5) + 17.2% 3px(N3) + 17.2% 3px(N4) + -10.8% 3s(C9) - -10.8% 3s(C10)
221 34.635ag + 10.7% 4d0(N5) + 10.7% 4d0(N6) - 10.1% 4d0(C12) - 10.1% 4d0(C11) - 6.0% 4d-1(N6) - 6.0% 4d-1(N5)
222 35.792ag + 19.0% 3py(N3) - 19.0% 3py(N4) - 13.0% 12d-2(Cu1) - 13.0% 12d-2(Cu2) - 5.2% 3pz(N3) + 5.2% 3pz(N4)
223 38.413ag + 41.6% 3s(N4) + 41.6% 3s(N3) - 13.6% 2s(N3) - 13.6% 2s(N4) - -5.9% 3py(C8) + -5.9% 3py(C7)
224 38.519au - 7.1% 4d+1(C12) + 7.1% 4d+1(C11) + 6.9% 4d0(C9) - 6.9% 4d0(C10) - 6.7% 4d0(C7) + 6.7% 4d0(C8)
225 38.521ag + 6.9% 4d0(C7) + 6.9% 4d0(C8) - 6.9% 4d+1(C12) - 6.9% 4d+1(C11) + 6.6% 4d0(C10) + 6.6% 4d0(C9)
226 38.605au - 40.9% 3s(N4) + 40.9% 3s(N3) - 13.8% 2s(N3) + 13.8% 2s(N4) + -5.5% 3py(C8) + -5.5% 3py(C7)
227 39.713au - 16.5% 4d+1(N4) + 16.5% 4d+1(N3) + 5.0% 4d-2(N3) - 5.0% 4d-2(N4) - 3.6% 4d0(C8) + 3.6% 4d0(C7)
228 40.547ag + 14.5% 3s(N5) + 14.5% 3s(N6) + 11.5% 3px(N4) - 11.5% 3px(N3) + 6.3% 3px(N6) - 6.3% 3px(N5)
229 40.889ag + 15.2% 4d+1(N3) + 15.2% 4d+1(N4) + 4.5% 4d-2(N4) + 4.5% 4d-2(N3) + 3.7% 4d0(C8) + 3.7% 4d0(C7)
230 42.202au - 12.2% 3s(N5) + 12.2% 3s(N6) + 9.9% 3px(N6) + 9.9% 3px(N5) + 9.4% 3px(N3) + 9.4% 3px(N4)
231 43.100ag + 31.6% 4d+2(C24) + 31.6% 4d+2(C23) + 11.3% 4d0(C23) + 11.3% 4d0(C24) - 2.5% 7py(S21) + 2.5% 7py(S22)
232 43.214au - 33.1% 4d+2(C24) + 33.1% 4d+2(C23) + 11.3% 4d0(C23) - 11.3% 4d0(C24) - 1.3% 10d0(S21) + 1.3% 10d0(S22)
233 43.548au - 43.4% 4d+1(C24) + 43.4% 4d+1(C23) - 2.0% 7px(S21) - 2.0% 7px(S22) - 1.2% 10d+1(S21) + 1.2% 10d+1(S22)
234 43.556ag + 43.0% 4d+1(C24) + 43.0% 4d+1(C23) + 2.2% 7px(S21) - 2.2% 7px(S22) + 1.1% 10d+1(S22) + 1.1% 10d+1(S21)
235 45.371ag - 5.4% 4d-1(N6) - 5.4% 4d-1(N5) - 4.9% 4d-1(C10) - 4.9% 4d-1(C9) - 4.4% 4d0(N5) - 4.4% 4d0(N6)
236 46.318au + 5.2% 4d-1(C10) - 5.2% 4d-1(C9) - 5.1% 4d0(C9) + 5.1% 4d0(C10) - 5.0% 4d-1(C8) + 5.0% 4d-1(C7)
237 47.823ag + 8.6% 4d+2(N4) + 8.6% 4d+2(N3) + 4.6% 4d-1(N3) + 4.6% 4d-1(N4) - 4.3% 3px(N6) + 4.3% 3px(N5)
238 49.459au - 23.4% 7pz(S21) - 23.4% 7pz(S22) + 8.2% 8pz(S22) + 8.2% 8pz(S21) + 7.1% 4d-1(C24) - 7.1% 4d-1(C23)
239 49.481au + 7.6% 3px(N4) + 7.6% 3px(N3) + 5.6% 4d-2(C12) - 5.6% 4d-2(C11) - 4.9% 4d-2(C8) + 4.9% 4d-2(C7)
240 49.924ag - 23.4% 7pz(S21) + 23.4% 7pz(S22) - 8.3% 8pz(S22) + 8.3% 8pz(S21) + 7.9% 4d-1(C24) + 7.9% 4d-1(C23)
241 50.886ag + 11.1% 4d-2(C12) + 11.1% 4d-2(C11) - 5.6% 4d+2(N3) - 5.6% 4d+2(N4) - 3.2% 4d+1(C11) - 3.2% 4d+1(C12)
242 51.069ag - 15.0% 7px(S21) + 15.0% 7px(S22) + 6.7% 8px(S21) - 6.7% 8px(S22) + 5.1% 4d+2(C12) + 5.1% 4d+2(C11)
243 51.199au + 10.5% 4d-2(C12) - 10.5% 4d-2(C11) - 7.4% 4d-2(C9) + 7.4% 4d-2(C10) + 5.0% 4d+2(C7) - 5.0% 4d+2(C8)
244 51.832ag - 10.7% 7px(S21) + 10.7% 7px(S22) - 6.3% 4d-2(C10) - 6.3% 4d-2(C9) - 5.6% 4d+2(N5) - 5.6% 4d+2(N6)
245 52.090au - 12.1% 7px(S21) - 12.1% 7px(S22) + 7.4% 4d+2(C12) - 7.4% 4d+2(C11) + 5.4% 8px(S21) + 5.4% 8px(S22)
246 52.763au - 6.1% 4d-2(C8) + 6.1% 4d-2(C7) + 6.1% 4d-2(N6) - 6.1% 4d-2(N5) + 5.9% 4d-2(C10) - 5.9% 4d-2(C9)
247 52.859ag - 16.5% 7py(S21) + 16.5% 7py(S22) + 7.2% 8py(S21) - 7.2% 8py(S22) - 4.2% 4d+2(C24) - 4.2% 4d+2(C23)
248 53.215ag + 6.4% 4d-2(N5) + 6.4% 4d-2(N6) + 6.1% 7py(S22) - 6.1% 7py(S21) - 4.4% 4d-2(C7) - 4.4% 4d-2(C8)
249 53.809au + 11.6% 4d+2(C10) - 11.6% 4d+2(C9) + 4.3% 4d+2(C8) - 4.3% 4d+2(C7) - 3.9% 4d-2(N6) + 3.9% 4d-2(N5)
250 54.408ag + 7.8% 4d+2(C10) + 7.8% 4d+2(C9) - 5.7% 4d+2(C8) - 5.7% 4d+2(C7) + 4.2% 4d-2(N6) + 4.2% 4d-2(N5)
251 54.726au + 21.2% 9pz(Cu2) + 21.2% 9pz(Cu1) + 9.3% 4d0(C23) - 9.3% 4d0(C24) + 4.8% 4d+2(C24) - 4.8% 4d+2(C23)
252 55.076ag - 32.0% 9pz(Cu2) + 32.0% 9pz(Cu1) + 6.6% 8pz(Cu2) - 6.6% 8pz(Cu1) + 3.1% 9py(Cu1) - 3.1% 9py(Cu2)
253 55.630au - 9.1% 7px(S22) - 9.1% 7px(S21) - 6.3% 4d+2(N3) + 6.3% 4d+2(N4) + 4.9% 8px(S21) + 4.9% 8px(S22)
254 56.358au + 10.3% 7py(S22) + 10.3% 7py(S21) - 6.4% 9pz(Cu1) - 6.4% 9pz(Cu2) - 4.8% 8py(S22) - 4.8% 8py(S21)
255 56.376au + 6.2% 4d0(N3) - 6.2% 4d0(N4) - 4.3% 4d0(N6) + 4.3% 4d0(N5) - 4.2% 4d0(C12) + 4.2% 4d0(C11)
256 56.397ag + 7.4% 4d0(N4) + 7.4% 4d0(N3) + 5.4% 4d0(N6) + 5.4% 4d0(N5) + 4.5% 4d0(C12) + 4.5% 4d0(C11)
257 57.398au - 11.7% 4d+1(C10) + 11.7% 4d+1(C9) + 9.7% 4d+1(C8) - 9.7% 4d+1(C7) + 5.9% 4d+1(C12) - 5.9% 4d+1(C11)
258 57.414ag + 11.6% 4d+1(C10) + 11.6% 4d+1(C9) + 9.7% 4d+1(C8) + 9.7% 4d+1(C7) + 6.0% 4d+1(C12) + 6.0% 4d+1(C11)
259 58.131au - 8.9% 4d-1(C9) + 8.9% 4d-1(C10) + 5.8% 4d0(C10) - 5.8% 4d0(C9) - 5.5% 4d-1(C24) + 5.5% 4d-1(C23)
260 58.318ag - 11.5% 4d-1(C9) - 11.5% 4d-1(C10) - 6.6% 4d0(C10) - 6.6% 4d0(C9) + 5.8% 4d0(C12) + 5.8% 4d0(C11)
261 58.415au - 39.9% 4d-2(C24) + 39.9% 4d-2(C23) - 3.2% 1s(H28) + 3.2% 1s(H27) + 2.6% 1s(H30) - 2.6% 1s(H29)
262 58.543ag + 33.2% 4d-2(C24) + 33.2% 4d-2(C23) + 3.4% 1s(H30) + 3.4% 1s(H29) + 2.8% 9pz(Cu1) - 2.8% 9pz(Cu2)
263 58.573ag + 15.1% 4d-1(C23) + 15.1% 4d-1(C24) - 15.0% 4d0(C24) - 15.0% 4d0(C23) + 3.4% 1s(H26) + 3.4% 1s(H25)
264 58.698au + 17.5% 4d-1(C24) - 17.5% 4d-1(C23) + 3.9% 4d-1(C12) - 3.9% 4d-1(C11) + 3.1% 4d0(C23) - 3.1% 4d0(C24)
265 58.801ag - 7.9% 4d-1(C8) - 7.9% 4d-1(C7) - 5.4% 4d0(C7) - 5.4% 4d0(C8) + 4.7% 4d-1(C12) + 4.7% 4d-1(C11)
266 58.887au + 8.6% 4d-1(C8) - 8.6% 4d-1(C7) - 4.9% 4d0(C7) + 4.9% 4d0(C8) + 4.5% 4d-1(C24) - 4.5% 4d-1(C23)
267 59.353ag - 16.4% 4d-1(C23) - 16.4% 4d-1(C24) - 11.5% 4d0(C24) - 11.5% 4d0(C23) - 4.0% 7py(S21) + 4.0% 7py(S22)
268 59.872au - 9.3% 4d+1(C12) + 9.3% 4d+1(C11) + 4.4% 4d0(N6) - 4.4% 4d0(N5) - 4.2% 4d+1(N5) + 4.2% 4d+1(N6)
269 59.879ag + 9.2% 4d+1(C12) + 9.2% 4d+1(C11) - 4.3% 4d+1(N5) - 4.3% 4d+1(N6) - 4.2% 4d0(N6) - 4.2% 4d0(N5)
270 60.567au + 9.7% 4d0(C23) - 9.7% 4d0(C24) - 8.4% 7py(S22) - 8.4% 7py(S21) + 6.2% 4d-1(C23) - 6.2% 4d-1(C24)
271 60.974au - 16.5% 4d+1(N4) + 16.5% 4d+1(N3) - 6.8% 4d0(C9) + 6.8% 4d0(C10) - 4.8% 4d-1(C10) + 4.8% 4d-1(C9)
272 61.042ag + 16.1% 4d+1(N4) + 16.1% 4d+1(N3) + 6.1% 4d0(C9) + 6.1% 4d0(C10) - 4.8% 4d-1(C10) - 4.8% 4d-1(C9)
273 62.093ag + 33.2% 9py(Cu1) - 33.2% 9py(Cu2) - 6.2% 8py(Cu1) + 6.2% 8py(Cu2) + 1.6% 9pz(Cu2) - 1.6% 9pz(Cu1)
274 62.825au - 35.7% 9px(Cu2) - 35.7% 9px(Cu1) + 6.4% 8px(Cu2) + 6.4% 8px(Cu1) - 1.4% 3px(N3) - 1.4% 3px(N4)
275 63.934au + 25.4% 9py(Cu1) + 25.4% 9py(Cu2) + 5.3% 4d0(C24) - 5.3% 4d0(C23) - 4.5% 8py(Cu2) - 4.5% 8py(Cu1)
276 64.434ag + 33.5% 9px(Cu1) - 33.5% 9px(Cu2) + 6.4% 8px(Cu2) - 6.4% 8px(Cu1) - 3.9% 3px(N4) + 3.9% 3px(N3)
277 66.561au - 7.8% 4d+1(C10) + 7.8% 4d+1(C9) - 7.1% 4d+1(C8) + 7.1% 4d+1(C7) + 6.9% 4d0(N4) - 6.9% 4d0(N3)
278 66.566ag - 8.9% 4d0(N4) - 8.9% 4d0(N3) - 6.9% 4d+1(C10) - 6.9% 4d+1(C9) + 6.7% 4d+1(C8) + 6.7% 4d+1(C7)
279 66.638ag - 8.8% 4d-1(N4) - 8.8% 4d-1(N3) - 6.6% 4d0(N5) - 6.6% 4d0(N6) + 5.7% 4d0(C10) + 5.7% 4d0(C9)
280 67.105au + 8.6% 4d-1(N6) - 8.6% 4d-1(N5) - 5.5% 4d0(N5) + 5.5% 4d0(N6) - 5.4% 3s(N6) + 5.4% 3s(N5)
281 69.286ag - 6.7% 4d-1(N4) - 6.7% 4d-1(N3) + 6.5% 4d-1(N6) + 6.5% 4d-1(N5) + 6.5% 3s(N3) + 6.5% 3s(N4)
282 69.530au + 7.8% 4d-1(N4) - 7.8% 4d-1(N3) - 7.6% 3s(N4) + 7.6% 3s(N3) - 6.0% 4d0(N3) + 6.0% 4d0(N4)
283 70.132ag + 9.1% 4d+2(N5) + 9.1% 4d+2(N6) + 6.4% 4d-2(C8) + 6.4% 4d-2(C7) - 4.9% 4d+2(C7) - 4.9% 4d+2(C8)
284 70.536au + 7.9% 4d+2(N5) - 7.9% 4d+2(N6) - 6.9% 4d-2(C8) + 6.9% 4d-2(C7) - 5.6% 4d-2(C10) + 5.6% 4d-2(C9)
285 71.593ag - 12.3% 4d-2(N4) - 12.3% 4d-2(N3) - 9.3% 4d+2(C12) - 9.3% 4d+2(C11) + 8.4% 4d+2(N6) + 8.4% 4d+2(N5)
286 71.758au - 11.9% 4d-2(N3) + 11.9% 4d-2(N4) - 9.2% 4d+2(N6) + 9.2% 4d+2(N5) + 8.6% 4d+2(C12) - 8.6% 4d+2(C11)
287 76.780ag + 10.1% 4d+2(C8) + 10.1% 4d+2(C7) + 7.3% 4d-2(N4) + 7.3% 4d-2(N3) + 6.1% 4d-2(C12) + 6.1% 4d-2(C11)
288 76.795au + 9.3% 4d-2(N3) - 9.3% 4d-2(N4) - 8.4% 4d+2(C8) + 8.4% 4d+2(C7) - 5.7% 4d-2(C12) + 5.7% 4d-2(C11)
289 77.706ag - 10.7% 4d+2(C10) - 10.7% 4d+2(C9) - 8.7% 4d+2(N3) - 8.7% 4d+2(N4) - 5.0% 4d-2(C8) - 5.0% 4d-2(C7)
290 78.041au - 10.4% 4d+2(N3) + 10.4% 4d+2(N4) - 10.1% 4d+2(C10) + 10.1% 4d+2(C9) + 4.1% 4d-2(C8) - 4.1% 4d-2(C7)
291 79.814au - 9.6% 4d-2(N6) + 9.6% 4d-2(N5) - 7.0% 4d-2(C12) + 7.0% 4d-2(C11) - 5.4% 4d-2(C8) + 5.4% 4d-2(C7)
292 79.834ag + 9.3% 4d-2(N6) + 9.3% 4d-2(N5) + 6.8% 4d-2(C12) + 6.8% 4d-2(C11) + 5.5% 4d-2(C8) + 5.5% 4d-2(C7)
293 84.608ag + 27.7% 4s(Cu1) + 27.7% 4s(Cu2) - 14.7% 3s(Cu1) - 14.7% 3s(Cu2) + 4.4% 11d0(Cu2) + 4.4% 11d0(Cu1)
294 88.273au - 17.2% 4s(Cu2) + 17.2% 4s(Cu1) + 10.4% 11d0(Cu1) - 10.4% 11d0(Cu2) - 8.8% 3s(Cu1) + 8.8% 3s(Cu2)
295 94.170au + 29.7% 11d+1(Cu1) - 29.7% 11d+1(Cu2) + 12.2% 10d+1(Cu2) - 12.2% 10d+1(Cu1) - 3.1% 11d-1(Cu2) + 3.1% 11d-1(Cu1)
296 94.265au + 23.9% 11d-1(Cu1) - 23.9% 11d-1(Cu2) - 9.8% 10d-1(Cu1) + 9.8% 10d-1(Cu2) - 5.3% 11d0(Cu1) + 5.3% 11d0(Cu2)
297 95.428ag + 30.3% 11d-1(Cu2) + 30.3% 11d-1(Cu1) - 12.1% 10d-1(Cu2) - 12.1% 10d-1(Cu1) - 4.7% 11d0(Cu1) - 4.7% 11d0(Cu2)
298 98.496ag + 32.7% 11d+1(Cu1) + 32.7% 11d+1(Cu2) - 12.3% 10d+1(Cu1) - 12.3% 10d+1(Cu2) + 3.8% 11d-2(Cu2) + 3.8% 11d-2(Cu1)
299 98.613ag - 21.7% 11d0(Cu2) - 21.7% 11d0(Cu1) + 8.2% 10d0(Cu2) + 8.2% 10d0(Cu1) - 5.8% 11d-1(Cu1) - 5.8% 11d-1(Cu2)
300 98.742au - 14.5% 11d+2(Cu2) + 14.5% 11d+2(Cu1) - 11.0% 11d0(Cu2) + 11.0% 11d0(Cu1) - 8.7% 11d-1(Cu2) + 8.7% 11d-1(Cu1)
301 101.561au - 34.4% 11d-2(Cu2) + 34.4% 11d-2(Cu1) - 12.2% 10d-2(Cu1) + 12.2% 10d-2(Cu2) + 2.5% 11d+1(Cu2) - 2.5% 11d+1(Cu1)
302 103.862ag + 32.9% 11d-2(Cu1) + 32.9% 11d-2(Cu2) - 11.2% 10d-2(Cu2) - 11.2% 10d-2(Cu1) - 3.8% 11d+1(Cu1) - 3.8% 11d+1(Cu2)
303 104.940ag + 30.4% 11d+2(Cu1) + 30.4% 11d+2(Cu2) - 10.8% 10d+2(Cu2) - 10.8% 10d+2(Cu1) - 5.3% 11d0(Cu1) - 5.3% 11d0(Cu2)
304 116.567au - 18.2% 11d+2(Cu1) + 18.2% 11d+2(Cu2) - 11.3% 4s(Cu1) + 11.3% 4s(Cu2) - 9.2% 11d0(Cu2) + 9.2% 11d0(Cu1)
305 498.731ag + 37.6% 2s(S22) + 37.6% 2s(S21) + 14.3% 3s(S22) + 14.3% 3s(S21) - -2.1% 4s(S22) - -2.1% 4s(S21)
306 500.012au - 37.5% 2s(S22) + 37.5% 2s(S21) + 14.4% 3s(S21) - 14.4% 3s(S22) - -2.2% 4s(S21) + -2.2% 4s(S22)