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 | -8793.221 | au | - 49.9% 1s(Cu2) + 49.9% 1s(Cu1) |
2 | -8793.221 | ag | + 49.9% 1s(Cu2) + 49.9% 1s(Cu1) |
3 | -2421.318 | au | - 49.9% 1s(S22) + 49.9% 1s(S21) |
4 | -2421.318 | ag | + 49.9% 1s(S22) + 49.9% 1s(S21) |
5 | -1060.054 | au | - 49.3% 2s(Cu2) + 49.3% 2s(Cu1) - 0.9% 3s(Cu2) + 0.9% 3s(Cu1) |
6 | -1060.053 | ag | + 49.3% 2s(Cu2) + 49.3% 2s(Cu1) + 0.8% 3s(Cu1) + 0.8% 3s(Cu2) |
7 | -929.597 | au | + 49.5% 7px(Cu2) + 49.5% 7px(Cu1) + 0.5% 8px(Cu1) + 0.5% 8px(Cu2) |
8 | -929.597 | ag | - 49.5% 7px(Cu2) + 49.5% 7px(Cu1) - 0.5% 8px(Cu2) + 0.5% 8px(Cu1) |
9 | -929.576 | au | + 45.9% 7py(Cu2) + 45.9% 7py(Cu1) - 3.6% 7pz(Cu1) - 3.6% 7pz(Cu2) |
10 | -929.576 | ag | - 45.9% 7py(Cu2) + 45.9% 7py(Cu1) - 3.6% 7pz(Cu1) + 3.6% 7pz(Cu2) |
11 | -929.342 | ag | - 45.9% 7pz(Cu2) + 45.9% 7pz(Cu1) + 3.6% 7py(Cu1) - 3.6% 7py(Cu2) |
12 | -929.342 | au | + 45.9% 7pz(Cu1) + 45.9% 7pz(Cu2) + 3.6% 7py(Cu2) + 3.6% 7py(Cu1) |
13 | -395.171 | au | - 49.8% 1s(N6) + 49.8% 1s(N5) |
14 | -395.171 | ag | + 49.8% 1s(N6) + 49.8% 1s(N5) |
15 | -394.049 | au | - 49.8% 1s(N4) + 49.8% 1s(N3) |
16 | -394.049 | ag | + 49.8% 1s(N4) + 49.8% 1s(N3) |
17 | -282.382 | au | - 49.7% 1s(C10) + 49.7% 1s(C9) |
18 | -282.382 | ag | + 49.7% 1s(C10) + 49.7% 1s(C9) |
19 | -281.322 | ag | + 49.7% 1s(C12) + 49.7% 1s(C11) |
20 | -281.322 | au | - 49.7% 1s(C12) + 49.7% 1s(C11) |
21 | -281.019 | au | - 49.7% 1s(C8) + 49.7% 1s(C7) |
22 | -281.019 | ag | + 49.7% 1s(C8) + 49.7% 1s(C7) |
23 | -280.381 | ag | + 49.8% 1s(C24) + 49.8% 1s(C23) |
24 | -280.381 | au | - 49.8% 1s(C24) + 49.8% 1s(C23) |
25 | -218.639 | au | + 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 | -218.639 | ag | + 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 | -163.232 | ag | - 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 | -163.232 | au | + 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 | -163.151 | au | + 48.2% 6px(S22) + 48.2% 6px(S21) + 1.6% 7px(S22) + 1.6% 7px(S21) |
30 | -163.151 | ag | - 48.2% 6px(S22) + 48.2% 6px(S21) - 1.6% 7px(S22) + 1.6% 7px(S21) |
31 | -163.073 | au | + 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 | -163.073 | ag | + 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 | -121.030 | ag | + 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 | -121.024 | au | + 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 | -80.271 | ag | + 39.6% 8px(Cu1) - 39.6% 8px(Cu2) - 9.9% 9px(Cu2) + 9.9% 9px(Cu1) |
36 | -80.212 | au | + 39.7% 8px(Cu1) + 39.7% 8px(Cu2) + 9.8% 9px(Cu1) + 9.8% 9px(Cu2) |
37 | -80.162 | au | + 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 | -80.157 | ag | - 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 | -79.657 | au | + 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 | -79.652 | ag | + 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 | -31.419 | au | - 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 | -31.419 | ag | + 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 | -27.581 | ag | + 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 | -27.581 | au | + 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 | -23.941 | ag | + 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 | -23.941 | au | - 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 | -23.556 | ag | + 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 | -23.496 | au | - 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 | -20.549 | ag | + 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 | -20.542 | au | + 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 | -19.967 | ag | + 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 | -19.828 | au | - 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 | -19.805 | ag | - 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 | -19.801 | au | + 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 | -18.928 | au | + 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 | -18.924 | ag | + 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 | -15.852 | ag | - 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 | -15.834 | au | + 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 | -15.460 | ag | + 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 | -15.459 | au | + 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 | -15.447 | au | + 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 | -15.447 | ag | + 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 | -14.964 | ag | - 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 | -14.959 | au | + 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 | -14.575 | ag | + 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 | -14.430 | au | + 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 | -14.382 | au | + 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 | -14.318 | ag | - 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 | -14.029 | ag | + 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 | -13.671 | au | + 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 | -13.242 | au | + 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 | -13.150 | ag | - 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 | -12.357 | au | + 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 | -12.346 | au | - 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 | -12.022 | ag | + 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 | -11.809 | ag | + 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 | -11.757 | au | - 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 | -11.582 | ag | + 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 | -11.462 | ag | + 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 | -11.455 | au | + 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 | -11.219 | ag | + 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 | -11.216 | au | + 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 | -11.000 | au | - 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 | -10.894 | ag | + 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 | -10.447 | ag | - 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 | -9.951 | ag | + 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 | -9.867 | au | + 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 | -9.852 | ag | - 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 | -8.893 | au | + 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 | -8.875 | au | 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 | -3.338 | au | 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 | -2.966 | ag | + 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 | -2.943 | ag | + 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 | -2.717 | au | + 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 | -1.976 | ag | - 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 | -1.884 | au | + 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 | -1.694 | au | + 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 | -1.385 | ag | + 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 | -0.990 | ag | + 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 | -0.787 | au | - 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 | -0.230 | ag | + 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 | -0.115 | au | - 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 | 0.078 | ag | - 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 | 0.164 | au | + 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 | 0.613 | au | - 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 | 0.637 | ag | - 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 | 0.890 | au | + 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 | 0.961 | ag | + 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 | 1.243 | au | - 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 | 1.310 | ag | + 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 | 1.560 | ag | + 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 | 1.602 | au | + 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 | 1.699 | au | + 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 | 1.820 | ag | + 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 | 1.847 | au | + 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 | 2.113 | ag | - 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 | 2.317 | au | - 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 | 2.349 | ag | + 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 | 2.797 | au | + 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 | 3.016 | ag | - 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 | 3.167 | ag | - 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 | 3.250 | au | - 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 | 3.863 | ag | + 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 | 5.013 | ag | - 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 | 5.121 | au | + 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 | 5.205 | ag | - 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 | 5.471 | au | - 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 | 5.951 | au | + 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 | 6.234 | ag | + 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 | 6.743 | ag | - 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 | 7.077 | au | - 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 | 7.518 | au | - 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 | 7.915 | ag | - 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 | 8.779 | au | - 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 | 8.797 | ag | - 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 | 9.832 | au | + 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 | 10.009 | ag | + 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 | 10.696 | au | + 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 | 11.119 | au | + 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 | 11.161 | ag | - 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 | 11.357 | ag | - 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 | 11.492 | au | - 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 | 11.689 | au | + 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 | 11.964 | ag | + 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 | 12.144 | ag | + 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 | 12.387 | au | + 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 | 12.446 | ag | - 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 | 12.597 | au | + 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 | 12.745 | au | + 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 | 12.996 | ag | + 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 | 13.120 | ag | + 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 | 13.185 | au | - 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 | 13.353 | au | - 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 | 13.616 | ag | + 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 | 13.806 | au | + 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 | 13.881 | ag | + 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 | 14.085 | au | + 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 | 14.556 | au | + 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 | 14.580 | ag | + 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 | 14.651 | au | - 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 | 14.868 | ag | + 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 | 15.752 | au | + 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 | 15.925 | ag | - 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 | 17.190 | ag | - 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 | 17.225 | au | - 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 | 17.312 | au | - 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 | 17.656 | ag | - 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 | 17.749 | ag | - 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 | 18.267 | au | + 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 | 18.360 | ag | - 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 | 18.567 | ag | + 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 | 18.903 | au | + 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 | 19.237 | ag | - 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 | 19.269 | au | + 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 | 19.458 | ag | - 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 | 19.632 | au | + 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 | 19.895 | ag | - 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 | 19.955 | au | + 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 | 20.017 | au | + 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 | 20.091 | au | - 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 | 20.647 | ag | - 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 | 20.864 | ag | + 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 | 20.975 | au | + 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 | 21.213 | ag | + 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 | 21.312 | au | - 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 | 21.450 | au | - 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 | 21.559 | ag | - 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 | 21.782 | ag | - 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 | 21.855 | au | - 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 | 21.911 | au | + 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 | 22.079 | ag | - 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 | 22.597 | au | - 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 | 23.146 | ag | + 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 | 23.546 | ag | + 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 | 24.258 | au | + 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 | 24.297 | ag | - 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 | 24.670 | au | - 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 | 24.781 | ag | + 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 | 24.991 | ag | - 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 | 25.691 | ag | + 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 | 25.775 | au | - 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 | 27.711 | ag | + 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 | 27.965 | au | + 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 | 29.137 | au | + 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 | 29.248 | ag | + 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 | 29.869 | au | + 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 | 30.237 | ag | + 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 | 31.693 | au | - 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 | 31.907 | ag | + 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 | 31.984 | au | - 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 | 32.332 | au | + 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 | 32.687 | au | - 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 | 32.756 | ag | + 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 | 32.828 | ag | + 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 | 33.528 | au | + 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 | 33.680 | ag | - 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 | 33.733 | au | + 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 | 33.983 | ag | + 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 | 34.349 | au | + 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 | 34.604 | au | - 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 | 34.632 | ag | + 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 | 35.764 | ag | - 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 | 38.370 | ag | + 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 | 38.518 | au | - 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 | 38.520 | ag | - 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 | 38.557 | au | - 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 | 39.684 | au | - 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 | 40.535 | ag | + 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 | 40.858 | ag | + 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 | 42.181 | au | - 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 | 43.100 | ag | + 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 | 43.216 | au | - 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 | 43.520 | au | - 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 | 43.527 | ag | + 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 | 45.362 | ag | - 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 | 46.307 | au | + 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 | 47.807 | ag | + 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 | 49.421 | au | - 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 | 49.456 | au | + 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 | 49.889 | ag | - 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 | 50.867 | ag | + 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 | 50.946 | ag | - 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 | 51.169 | au | + 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 | 51.761 | ag | - 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 | 51.988 | au | - 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 | 52.716 | au | - 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 | 52.825 | ag | - 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 | 53.186 | ag | + 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 | 53.785 | au | + 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 | 54.374 | ag | + 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 | 54.688 | au | + 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 | 55.023 | ag | - 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 | 55.505 | au | - 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 | 56.317 | au | + 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 | 56.359 | au | + 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 | 56.384 | ag | + 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 | 57.398 | au | - 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 | 57.415 | ag | + 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 | 58.119 | au | - 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 | 58.310 | ag | - 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 | 58.398 | au | - 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 | 58.520 | ag | + 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 | 58.569 | ag | + 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 | 58.686 | au | + 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 | 58.791 | ag | - 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 | 58.879 | au | + 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 | 59.328 | ag | - 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 | 59.870 | au | - 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 | 59.877 | ag | + 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 | 60.491 | au | + 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 | 60.944 | au | + 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 | 61.003 | ag | + 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 | 61.914 | ag | - 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 | 62.605 | au | - 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 | 63.815 | au | + 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 | 64.230 | ag | + 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 | 66.551 | au | - 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 | 66.554 | ag | - 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 | 66.622 | ag | - 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 | 67.085 | au | + 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 | 69.268 | ag | + 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 | 69.505 | au | + 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 | 70.122 | ag | + 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 | 70.522 | au | + 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 | 71.572 | ag | - 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 | 71.736 | au | + 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 | 76.758 | ag | + 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 | 76.773 | au | + 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 | 77.678 | ag | - 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 | 78.009 | au | - 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 | 79.809 | au | - 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 | 79.830 | ag | + 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 | 84.512 | ag | + 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 | 88.154 | au | - 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 | 94.029 | au | - 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 | 94.125 | au | - 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 | 95.289 | ag | + 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 | 98.286 | au | + 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 | 98.294 | ag | - 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 | 98.359 | ag | + 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 | 101.481 | au | - 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 | 103.755 | ag | + 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 | 104.328 | ag | + 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 | 116.101 | au | + 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 | 498.662 | ag | + 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 | 499.943 | au | + 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 | -8793.216 | au | - 49.9% 1s(Cu2) + 49.9% 1s(Cu1) |
2 | -8793.216 | ag | + 49.9% 1s(Cu2) + 49.9% 1s(Cu1) |
3 | -2421.280 | au | - 49.9% 1s(S22) + 49.9% 1s(S21) |
4 | -2421.280 | ag | + 49.9% 1s(S22) + 49.9% 1s(S21) |
5 | -1059.807 | au | - 49.3% 2s(Cu2) + 49.3% 2s(Cu1) + 0.9% 3s(Cu1) - 0.9% 3s(Cu2) |
6 | -1059.807 | ag | + 49.3% 2s(Cu2) + 49.3% 2s(Cu1) + 0.8% 3s(Cu1) + 0.8% 3s(Cu2) |
7 | -929.318 | ag | - 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 | -929.318 | au | + 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 | -929.317 | au | + 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 | -929.317 | ag | + 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 | -929.270 | ag | + 44.7% 7pz(Cu1) - 44.7% 7pz(Cu2) - 4.8% 7py(Cu2) + 4.8% 7py(Cu1) |
12 | -929.270 | au | + 44.7% 7pz(Cu1) + 44.7% 7pz(Cu2) + 4.8% 7py(Cu2) + 4.8% 7py(Cu1) |
13 | -395.170 | au | - 49.8% 1s(N6) + 49.8% 1s(N5) |
14 | -395.170 | ag | + 49.8% 1s(N6) + 49.8% 1s(N5) |
15 | -394.019 | au | - 49.8% 1s(N4) + 49.8% 1s(N3) |
16 | -394.019 | ag | + 49.8% 1s(N4) + 49.8% 1s(N3) |
17 | -282.382 | au | - 49.7% 1s(C10) + 49.7% 1s(C9) |
18 | -282.382 | ag | + 49.7% 1s(C10) + 49.7% 1s(C9) |
19 | -281.321 | ag | + 49.7% 1s(C12) + 49.7% 1s(C11) |
20 | -281.321 | au | - 49.7% 1s(C12) + 49.7% 1s(C11) |
21 | -281.019 | au | - 49.7% 1s(C8) + 49.7% 1s(C7) |
22 | -281.019 | ag | + 49.7% 1s(C8) + 49.7% 1s(C7) |
23 | -280.384 | ag | + 49.8% 1s(C24) + 49.8% 1s(C23) |
24 | -280.384 | au | - 49.8% 1s(C24) + 49.8% 1s(C23) |
25 | -218.603 | au | - 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 | -218.603 | ag | + 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 | -163.208 | ag | - 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 | -163.208 | au | + 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 | -163.050 | au | + 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 | -163.050 | ag | + 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 | -163.032 | au | + 48.4% 6px(S22) + 48.4% 6px(S21) + 1.6% 7px(S21) + 1.6% 7px(S22) |
32 | -163.032 | ag | - 48.4% 6px(S22) + 48.4% 6px(S21) + 1.6% 7px(S21) - 1.6% 7px(S22) |
33 | -120.540 | ag | + 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 | -120.533 | au | + 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 | -79.577 | ag | - 39.5% 8px(Cu2) + 39.5% 8px(Cu1) - 10.0% 9px(Cu2) + 10.0% 9px(Cu1) |
36 | -79.508 | au | + 39.7% 8px(Cu1) + 39.7% 8px(Cu2) + 9.9% 9px(Cu1) + 9.9% 9px(Cu2) |
37 | -79.492 | au | + 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 | -79.485 | ag | + 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 | -79.476 | au | + 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 | -79.470 | ag | - 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 | -31.406 | au | - 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 | -31.406 | ag | + 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 | -27.554 | ag | + 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 | -27.554 | au | + 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 | -23.936 | ag | + 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 | -23.936 | au | - 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 | -23.449 | ag | + 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 | -23.392 | au | + 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 | -20.530 | ag | + 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 | -20.524 | au | + 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 | -19.862 | ag | + 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 | -19.800 | au | + 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 | -19.775 | ag | + 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 | -19.678 | au | + 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 | -18.921 | au | + 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 | -18.917 | ag | + 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 | -15.811 | ag | - 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 | -15.804 | au | + 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 | -15.454 | ag | + 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 | -15.454 | au | + 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 | -15.440 | au | + 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 | -15.440 | ag | + 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 | -14.949 | ag | - 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 | -14.947 | au | + 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 | -14.544 | ag | + 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 | -14.416 | au | + 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 | -14.294 | au | + 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 | -14.250 | ag | - 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 | -13.722 | ag | + 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 | -13.364 | au | + 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 | -13.168 | au | + 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 | -12.966 | ag | - 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 | -12.212 | au | + 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 | -11.944 | ag | - 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 | -11.670 | au | + 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 | -11.545 | ag | + 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 | -11.533 | au | - 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 | -11.390 | ag | + 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 | -11.205 | au | + 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 | -11.083 | au | + 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 | -10.981 | ag | + 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 | -10.706 | ag | + 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 | -10.606 | au | + 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 | -10.387 | ag | + 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 | -9.993 | ag | + 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 | -9.866 | au | + 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 | -9.855 | ag | - 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 | -9.428 | ag | + 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 | -8.796 | au | 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 | -6.518 | au | 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 | -3.340 | au | + 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 | -2.955 | ag | + 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 | -2.911 | ag | + 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 | -2.705 | au | + 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 | -1.967 | ag | - 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 | -1.868 | au | + 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 | -1.612 | au | - 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 | -1.316 | ag | + 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 | -0.983 | ag | + 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 | -0.743 | au | - 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 | -0.158 | ag | + 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 | -0.098 | au | + 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 | 0.092 | ag | + 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 | 0.217 | au | - 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 | 0.641 | ag | - 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 | 0.650 | au | - 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 | 0.903 | au | + 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 | 0.972 | ag | + 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 | 1.271 | au | - 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 | 1.319 | ag | + 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 | 1.600 | ag | + 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 | 1.615 | au | - 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 | 1.719 | au | - 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 | 1.839 | ag | + 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 | 1.851 | au | + 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 | 2.182 | ag | - 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 | 2.327 | au | - 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 | 2.355 | ag | + 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 | 2.810 | au | + 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 | 3.048 | ag | - 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 | 3.197 | ag | - 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 | 3.247 | au | - 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 | 3.924 | ag | + 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 | 5.051 | ag | + 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 | 5.152 | au | + 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 | 5.269 | ag | + 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 | 5.505 | au | + 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 | 5.982 | au | + 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 | 6.298 | ag | + 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 | 6.773 | ag | - 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 | 7.167 | au | - 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 | 7.523 | au | - 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 | 7.975 | ag | + 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 | 8.803 | au | - 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 | 8.823 | ag | - 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 | 9.931 | au | + 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 | 10.037 | ag | - 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 | 10.709 | au | + 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 | 11.165 | ag | - 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 | 11.200 | au | + 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 | 11.375 | ag | - 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 | 11.511 | au | - 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 | 11.703 | au | + 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 | 12.061 | ag | - 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 | 12.163 | ag | + 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 | 12.425 | au | + 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 | 12.450 | ag | - 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 | 12.603 | au | + 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 | 12.784 | au | + 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 | 13.018 | ag | + 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 | 13.128 | ag | - 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 | 13.196 | au | - 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 | 13.438 | au | - 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 | 13.636 | ag | + 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 | 13.833 | au | + 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 | 13.885 | ag | + 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 | 14.151 | au | + 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 | 14.589 | au | - 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 | 14.701 | ag | + 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 | 14.756 | au | + 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 | 14.964 | ag | + 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 | 15.791 | au | + 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 | 15.959 | ag | - 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 | 17.194 | ag | - 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 | 17.252 | au | + 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 | 17.359 | au | + 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 | 17.680 | ag | - 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 | 17.794 | ag | - 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 | 18.297 | au | + 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 | 18.420 | ag | - 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 | 18.651 | ag | + 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 | 18.923 | au | + 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 | 19.299 | au | + 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 | 19.305 | ag | - 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 | 19.477 | ag | - 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 | 19.654 | au | + 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 | 19.911 | ag | - 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 | 20.011 | au | + 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 | 20.061 | au | + 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 | 20.170 | au | - 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 | 20.705 | ag | - 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 | 20.918 | ag | + 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 | 21.008 | au | - 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 | 21.226 | ag | + 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 | 21.331 | au | - 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 | 21.466 | au | - 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 | 21.594 | ag | - 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 | 21.794 | ag | - 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 | 21.866 | au | - 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 | 21.926 | au | + 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 | 22.212 | ag | - 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 | 22.674 | au | - 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 | 23.234 | ag | + 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 | 23.571 | ag | + 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 | 24.303 | au | + 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 | 24.329 | ag | - 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 | 24.683 | au | - 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 | 24.796 | ag | + 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 | 25.039 | ag | - 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 | 25.724 | ag | + 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 | 25.790 | au | - 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 | 27.880 | ag | + 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 | 28.110 | au | + 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 | 29.164 | au | + 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 | 29.285 | ag | - 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 | 29.885 | au | + 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 | 30.287 | ag | + 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 | 31.702 | au | - 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 | 31.917 | ag | + 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 | 32.151 | au | - 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 | 32.390 | au | - 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 | 32.688 | au | - 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 | 32.776 | ag | - 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 | 32.853 | ag | + 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 | 33.543 | au | + 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 | 33.688 | ag | - 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 | 33.750 | au | + 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 | 34.013 | ag | - 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 | 34.354 | au | + 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 | 34.630 | au | - 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 | 34.635 | ag | + 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 | 35.792 | ag | + 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 | 38.413 | ag | + 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 | 38.519 | au | - 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 | 38.521 | ag | + 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 | 38.605 | au | - 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 | 39.713 | au | - 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 | 40.547 | ag | + 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 | 40.889 | ag | + 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 | 42.202 | au | - 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 | 43.100 | ag | + 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 | 43.214 | au | - 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 | 43.548 | au | - 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 | 43.556 | ag | + 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 | 45.371 | ag | - 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 | 46.318 | au | + 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 | 47.823 | ag | + 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 | 49.459 | au | - 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 | 49.481 | au | + 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 | 49.924 | ag | - 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 | 50.886 | ag | + 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 | 51.069 | ag | - 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 | 51.199 | au | + 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 | 51.832 | ag | - 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 | 52.090 | au | - 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 | 52.763 | au | - 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 | 52.859 | ag | - 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 | 53.215 | ag | + 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 | 53.809 | au | + 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 | 54.408 | ag | + 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 | 54.726 | au | + 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 | 55.076 | ag | - 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 | 55.630 | au | - 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 | 56.358 | au | + 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 | 56.376 | au | + 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 | 56.397 | ag | + 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 | 57.398 | au | - 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 | 57.414 | ag | + 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 | 58.131 | au | - 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 | 58.318 | ag | - 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 | 58.415 | au | - 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 | 58.543 | ag | + 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 | 58.573 | ag | + 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 | 58.698 | au | + 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 | 58.801 | ag | - 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 | 58.887 | au | + 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 | 59.353 | ag | - 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 | 59.872 | au | - 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 | 59.879 | ag | + 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 | 60.567 | au | + 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 | 60.974 | au | - 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 | 61.042 | ag | + 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 | 62.093 | ag | + 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 | 62.825 | au | - 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 | 63.934 | au | + 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 | 64.434 | ag | + 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 | 66.561 | au | - 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 | 66.566 | ag | - 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 | 66.638 | ag | - 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 | 67.105 | au | + 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 | 69.286 | ag | - 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 | 69.530 | au | + 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 | 70.132 | ag | + 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 | 70.536 | au | + 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 | 71.593 | ag | - 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 | 71.758 | au | - 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 | 76.780 | ag | + 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 | 76.795 | au | + 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 | 77.706 | ag | - 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 | 78.041 | au | - 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 | 79.814 | au | - 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 | 79.834 | ag | + 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 | 84.608 | ag | + 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 | 88.273 | au | - 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 | 94.170 | au | + 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 | 94.265 | au | + 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 | 95.428 | ag | + 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 | 98.496 | ag | + 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 | 98.613 | ag | - 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 | 98.742 | au | - 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 | 101.561 | au | - 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 | 103.862 | ag | + 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 | 104.940 | ag | + 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 | 116.567 | au | - 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 | 498.731 | ag | + 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 | 500.012 | au | - 37.5% 2s(S22) + 37.5% 2s(S21) + 14.4% 3s(S21) - 14.4% 3s(S22) - -2.2% 4s(S21) + -2.2% 4s(S22) |