Dominant contributions
SINGLET
1 singlet∆E (eV): 2.18Osc. strength : 5.23E-05
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
438a |
-6.8575 |
444a |
-0.0651 |
1.27 |
439a |
-6.7264 |
443a |
-0.2964 |
1.13 |
439a |
-6.7264 |
444a |
-0.0651 |
2.57 |
440a |
-6.6889 |
441a |
-0.9952 |
88.12 |
2 singlet∆E (eV): 2.32Osc. strength : 6.25E-04
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
438a |
-6.8575 |
441a |
-0.9952 |
15.81 |
439a |
-6.7264 |
441a |
-0.9952 |
67.56 |
439a |
-6.7264 |
442a |
-0.3640 |
1.76 |
440a |
-6.6889 |
443a |
-0.2964 |
3.51 |
440a |
-6.6889 |
444a |
-0.0651 |
4.33 |
3 singlet∆E (eV): 2.61Osc. strength : 3.79E-03
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
438a |
-6.8575 |
441a |
-0.9952 |
49.88 |
438a |
-6.8575 |
442a |
-0.3640 |
4.87 |
439a |
-6.7264 |
441a |
-0.9952 |
5.45 |
439a |
-6.7264 |
442a |
-0.3640 |
13.86 |
440a |
-6.6889 |
443a |
-0.2964 |
15.14 |
440a |
-6.6889 |
444a |
-0.0651 |
1.26 |
440a |
-6.6889 |
446a |
0.1412 |
2.03 |
4 singlet∆E (eV): 3.04Osc. strength : 1.88E-03
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
438a |
-6.8575 |
442a |
-0.3640 |
40.14 |
438a |
-6.8575 |
443a |
-0.2964 |
2.6 |
438a |
-6.8575 |
446a |
0.1412 |
1.77 |
439a |
-6.7264 |
441a |
-0.9952 |
1.38 |
439a |
-6.7264 |
442a |
-0.3640 |
38.48 |
439a |
-6.7264 |
443a |
-0.2964 |
3.11 |
439a |
-6.7264 |
446a |
0.1412 |
1.57 |
440a |
-6.6889 |
443a |
-0.2964 |
1.59 |
5 singlet∆E (eV): 3.07Osc. strength : 1.07E-03
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
438a |
-6.8575 |
442a |
-0.3640 |
2.68 |
438a |
-6.8575 |
443a |
-0.2964 |
29.65 |
438a |
-6.8575 |
450a |
0.5154 |
1.43 |
439a |
-6.7264 |
442a |
-0.3640 |
4.29 |
439a |
-6.7264 |
443a |
-0.2964 |
48.35 |
439a |
-6.7264 |
450a |
0.5154 |
2.36 |
440a |
-6.6889 |
441a |
-0.9952 |
1.07 |
6 singlet∆E (eV): 3.26Osc. strength : 1.04E-02
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
438a |
-6.8575 |
443a |
-0.2964 |
2.08 |
438a |
-6.8575 |
444a |
-0.0651 |
11.13 |
438a |
-6.8575 |
446a |
0.1412 |
4.74 |
439a |
-6.7264 |
444a |
-0.0651 |
13.38 |
439a |
-6.7264 |
446a |
0.1412 |
3.7 |
439a |
-6.7264 |
448a |
0.4038 |
1.03 |
440a |
-6.6889 |
442a |
-0.3640 |
52.03 |
440a |
-6.6889 |
446a |
0.1412 |
1.03 |
7 singlet∆E (eV): 3.32Osc. strength : 1.86E-03
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
438a |
-6.8575 |
442a |
-0.3640 |
30.98 |
439a |
-6.7264 |
442a |
-0.3640 |
19.05 |
440a |
-6.6889 |
443a |
-0.2964 |
38.21 |
440a |
-6.6889 |
446a |
0.1412 |
1.86 |
440a |
-6.6889 |
450a |
0.5154 |
1.01 |
8 singlet∆E (eV): 3.44Osc. strength : 2.00E-03
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
438a |
-6.8575 |
442a |
-0.3640 |
1.07 |
438a |
-6.8575 |
443a |
-0.2964 |
34.26 |
438a |
-6.8575 |
444a |
-0.0651 |
1.86 |
438a |
-6.8575 |
446a |
0.1412 |
3.37 |
438a |
-6.8575 |
450a |
0.5154 |
1.13 |
439a |
-6.7264 |
443a |
-0.2964 |
24.6 |
439a |
-6.7264 |
444a |
-0.0651 |
6.91 |
439a |
-6.7264 |
449a |
0.4575 |
1.11 |
439a |
-6.7264 |
450a |
0.5154 |
1.13 |
440a |
-6.6889 |
442a |
-0.3640 |
16.06 |
9 singlet∆E (eV): 3.55Osc. strength : 1.61E-02
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
438a |
-6.8575 |
441a |
-0.9952 |
2.28 |
438a |
-6.8575 |
442a |
-0.3640 |
2.26 |
439a |
-6.7264 |
441a |
-0.9952 |
5.78 |
440a |
-6.6889 |
443a |
-0.2964 |
2.35 |
440a |
-6.6889 |
444a |
-0.0651 |
57.47 |
440a |
-6.6889 |
446a |
0.1412 |
13.57 |
440a |
-6.6889 |
448a |
0.4038 |
3.33 |
440a |
-6.6889 |
449a |
0.4575 |
3.24 |
10 singlet∆E (eV): 3.63Osc. strength : 1.01E-03
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
438a |
-6.8575 |
444a |
-0.0651 |
35.48 |
438a |
-6.8575 |
446a |
0.1412 |
8.83 |
438a |
-6.8575 |
448a |
0.4038 |
2.49 |
438a |
-6.8575 |
449a |
0.4575 |
1.81 |
439a |
-6.7264 |
444a |
-0.0651 |
25.34 |
439a |
-6.7264 |
446a |
0.1412 |
7.46 |
439a |
-6.7264 |
448a |
0.4038 |
1.98 |
439a |
-6.7264 |
449a |
0.4575 |
1.02 |
440a |
-6.6889 |
441a |
-0.9952 |
5.19 |
11 singlet∆E (eV): 4.82Osc. strength : 1.07
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
438a |
-6.8575 |
441a |
-0.9952 |
13.42 |
438a |
-6.8575 |
442a |
-0.3640 |
5.55 |
439a |
-6.7264 |
441a |
-0.9952 |
8.11 |
439a |
-6.7264 |
442a |
-0.3640 |
10.69 |
439a |
-6.7264 |
444a |
-0.0651 |
1.84 |
439a |
-6.7264 |
445a |
0.0658 |
3.54 |
439a |
-6.7264 |
446a |
0.1412 |
5.4 |
439a |
-6.7264 |
448a |
0.4038 |
1.27 |
440a |
-6.6889 |
443a |
-0.2964 |
22.73 |
440a |
-6.6889 |
444a |
-0.0651 |
6.01 |
12 singlet∆E (eV): 4.92Osc. strength : 1.22E-01
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
438a |
-6.8575 |
443a |
-0.2964 |
1.69 |
438a |
-6.8575 |
445a |
0.0658 |
1.9 |
438a |
-6.8575 |
446a |
0.1412 |
1.49 |
439a |
-6.7264 |
443a |
-0.2964 |
1.81 |
439a |
-6.7264 |
444a |
-0.0651 |
7.18 |
439a |
-6.7264 |
445a |
0.0658 |
16.74 |
439a |
-6.7264 |
446a |
0.1412 |
4.11 |
440a |
-6.6889 |
442a |
-0.3640 |
3.6 |
440a |
-6.6889 |
445a |
0.0658 |
50.64 |
440a |
-6.6889 |
446a |
0.1412 |
1.39 |
13 singlet∆E (eV): 4.97Osc. strength : 6.29E-01
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
438a |
-6.8575 |
441a |
-0.9952 |
2.86 |
438a |
-6.8575 |
443a |
-0.2964 |
5.3 |
438a |
-6.8575 |
444a |
-0.0651 |
3.63 |
438a |
-6.8575 |
445a |
0.0658 |
1.57 |
438a |
-6.8575 |
446a |
0.1412 |
2.16 |
439a |
-6.7264 |
441a |
-0.9952 |
1.12 |
439a |
-6.7264 |
443a |
-0.2964 |
3.9 |
439a |
-6.7264 |
444a |
-0.0651 |
13.17 |
439a |
-6.7264 |
445a |
0.0658 |
8.81 |
439a |
-6.7264 |
446a |
0.1412 |
1.14 |
Warning: Σc2i < 50 %
14 singlet∆E (eV): 5.10Osc. strength : 4.12E-01
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
423a |
-8.8337 |
441a |
-0.9952 |
1.06 |
438a |
-6.8575 |
441a |
-0.9952 |
2.72 |
438a |
-6.8575 |
443a |
-0.2964 |
2.27 |
438a |
-6.8575 |
444a |
-0.0651 |
18.65 |
438a |
-6.8575 |
445a |
0.0658 |
2.92 |
438a |
-6.8575 |
446a |
0.1412 |
9.21 |
438a |
-6.8575 |
449a |
0.4575 |
1.23 |
439a |
-6.7264 |
443a |
-0.2964 |
2.04 |
439a |
-6.7264 |
444a |
-0.0651 |
3 |
439a |
-6.7264 |
446a |
0.1412 |
4.89 |
Warning: Σc2i < 50 %
15 singlet∆E (eV): 5.16Osc. strength : 5.48E-02
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
438a |
-6.8575 |
444a |
-0.0651 |
2.27 |
438a |
-6.8575 |
445a |
0.0658 |
17.58 |
438a |
-6.8575 |
446a |
0.1412 |
3.87 |
439a |
-6.7264 |
444a |
-0.0651 |
1.82 |
439a |
-6.7264 |
445a |
0.0658 |
36.37 |
439a |
-6.7264 |
446a |
0.1412 |
1.96 |
439a |
-6.7264 |
449a |
0.4575 |
3.48 |
439a |
-6.7264 |
469a |
1.5305 |
2.44 |
439a |
-6.7264 |
470a |
1.6527 |
1.08 |
440a |
-6.6889 |
445a |
0.0658 |
9.53 |
16 singlet∆E (eV): 5.20Osc. strength : 1.10E-01
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
423a |
-8.8337 |
441a |
-0.9952 |
2.74 |
438a |
-6.8575 |
442a |
-0.3640 |
1.53 |
438a |
-6.8575 |
443a |
-0.2964 |
3.9 |
438a |
-6.8575 |
445a |
0.0658 |
13.53 |
438a |
-6.8575 |
446a |
0.1412 |
14 |
438a |
-6.8575 |
449a |
0.4575 |
1.23 |
439a |
-6.7264 |
444a |
-0.0651 |
2.55 |
439a |
-6.7264 |
445a |
0.0658 |
8.64 |
439a |
-6.7264 |
446a |
0.1412 |
22.99 |
439a |
-6.7264 |
449a |
0.4575 |
3.33 |
17 singlet∆E (eV): 5.20Osc. strength : 4.85E-02
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
423a |
-8.8337 |
441a |
-0.9952 |
5.66 |
438a |
-6.8575 |
443a |
-0.2964 |
1.37 |
438a |
-6.8575 |
445a |
0.0658 |
2.65 |
438a |
-6.8575 |
446a |
0.1412 |
3.49 |
438a |
-6.8575 |
448a |
0.4038 |
1.32 |
439a |
-6.7264 |
444a |
-0.0651 |
1.46 |
439a |
-6.7264 |
446a |
0.1412 |
12.52 |
440a |
-6.6889 |
447a |
0.2822 |
1.15 |
440a |
-6.6889 |
448a |
0.4038 |
9.11 |
440a |
-6.6889 |
449a |
0.4575 |
3.59 |
Warning: Σc2i < 50 %
18 singlet∆E (eV): 5.22Osc. strength : 1.55E-02
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
438a |
-6.8575 |
445a |
0.0658 |
1.22 |
438a |
-6.8575 |
446a |
0.1412 |
3.07 |
438a |
-6.8575 |
447a |
0.2822 |
2.94 |
438a |
-6.8575 |
449a |
0.4575 |
1.1 |
439a |
-6.7264 |
446a |
0.1412 |
2.78 |
439a |
-6.7264 |
447a |
0.2822 |
29.89 |
439a |
-6.7264 |
449a |
0.4575 |
1.84 |
440a |
-6.6889 |
444a |
-0.0651 |
2.27 |
440a |
-6.6889 |
447a |
0.2822 |
41.1 |
440a |
-6.6889 |
449a |
0.4575 |
1.86 |
19 singlet∆E (eV): 5.26Osc. strength : 1.30E-02
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
423a |
-8.8337 |
441a |
-0.9952 |
2.19 |
438a |
-6.8575 |
445a |
0.0658 |
3.48 |
438a |
-6.8575 |
446a |
0.1412 |
4.29 |
439a |
-6.7264 |
446a |
0.1412 |
1.69 |
439a |
-6.7264 |
447a |
0.2822 |
3.61 |
439a |
-6.7264 |
448a |
0.4038 |
17.43 |
439a |
-6.7264 |
449a |
0.4575 |
4.41 |
439a |
-6.7264 |
467a |
1.3017 |
4.35 |
439a |
-6.7264 |
469a |
1.5305 |
1.6 |
439a |
-6.7264 |
471a |
1.7460 |
2.64 |
Warning: Σc2i < 50 %
20 singlet∆E (eV): 5.29Osc. strength : 1.28E-02
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
422a |
-8.8543 |
450a |
0.5154 |
2.5 |
422a |
-8.8543 |
453a |
0.6928 |
12.14 |
422a |
-8.8543 |
461a |
0.8876 |
4.2 |
428a |
-8.7186 |
445a |
0.0658 |
1.78 |
428a |
-8.7186 |
448a |
0.4038 |
1.73 |
429a |
-8.6806 |
441a |
-0.9952 |
3.27 |
429a |
-8.6806 |
444a |
-0.0651 |
1.36 |
429a |
-8.6806 |
445a |
0.0658 |
11.57 |
429a |
-8.6806 |
446a |
0.1412 |
1.69 |
429a |
-8.6806 |
448a |
0.4038 |
10.15 |
21 singlet∆E (eV): 5.30Osc. strength : 4.84E-03
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
423a |
-8.8337 |
441a |
-0.9952 |
7.04 |
425a |
-8.7748 |
441a |
-0.9952 |
1.55 |
425a |
-8.7748 |
458a |
0.7855 |
5.6 |
425a |
-8.7748 |
460a |
0.8528 |
1.66 |
428a |
-8.7186 |
458a |
0.7855 |
1.45 |
428a |
-8.7186 |
460a |
0.8528 |
6.87 |
429a |
-8.6806 |
460a |
0.8528 |
1.34 |
431a |
-8.5569 |
442a |
-0.3640 |
1.25 |
431a |
-8.5569 |
445a |
0.0658 |
2.08 |
431a |
-8.5569 |
450a |
0.5154 |
2.36 |
Warning: Σc2i < 50 %
22 singlet∆E (eV): 5.30Osc. strength : 2.96E-02
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
425a |
-8.7748 |
458a |
0.7855 |
7.83 |
428a |
-8.7186 |
460a |
0.8528 |
8.96 |
429a |
-8.6806 |
460a |
0.8528 |
1.63 |
431a |
-8.5569 |
442a |
-0.3640 |
1.28 |
431a |
-8.5569 |
445a |
0.0658 |
5.02 |
431a |
-8.5569 |
448a |
0.4038 |
1.54 |
431a |
-8.5569 |
450a |
0.5154 |
1.2 |
433a |
-8.4771 |
441a |
-0.9952 |
3.68 |
433a |
-8.4771 |
444a |
-0.0651 |
1.58 |
433a |
-8.4771 |
445a |
0.0658 |
13.07 |
Warning: Σc2i < 50 %
23 singlet∆E (eV): 5.31Osc. strength : 2.08E-02
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
424a |
-8.7956 |
455a |
0.7623 |
6.55 |
424a |
-8.7956 |
456a |
0.7716 |
10 |
424a |
-8.7956 |
457a |
0.7831 |
3.07 |
424a |
-8.7956 |
459a |
0.8158 |
3.47 |
431a |
-8.5569 |
441a |
-0.9952 |
2.36 |
431a |
-8.5569 |
442a |
-0.3640 |
2.34 |
431a |
-8.5569 |
443a |
-0.2964 |
5.47 |
431a |
-8.5569 |
446a |
0.1412 |
7.09 |
431a |
-8.5569 |
447a |
0.2822 |
8.89 |
431a |
-8.5569 |
449a |
0.4575 |
7.69 |
24 singlet∆E (eV): 5.32Osc. strength : 2.66E-02
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
421a |
-8.9552 |
449a |
0.4575 |
2.48 |
421a |
-8.9552 |
451a |
0.5633 |
8.89 |
422a |
-8.8543 |
441a |
-0.9952 |
1.05 |
423a |
-8.8337 |
441a |
-0.9952 |
21.27 |
425a |
-8.7748 |
441a |
-0.9952 |
2.14 |
426a |
-8.7455 |
441a |
-0.9952 |
3.09 |
427a |
-8.7344 |
441a |
-0.9952 |
5.52 |
427a |
-8.7344 |
444a |
-0.0651 |
10.76 |
427a |
-8.7344 |
446a |
0.1412 |
8.38 |
427a |
-8.7344 |
449a |
0.4575 |
3.89 |
25 singlet∆E (eV): 5.32Osc. strength : 3.05E-02
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
421a |
-8.9552 |
449a |
0.4575 |
2.82 |
421a |
-8.9552 |
451a |
0.5633 |
8.28 |
423a |
-8.8337 |
441a |
-0.9952 |
21.34 |
425a |
-8.7748 |
441a |
-0.9952 |
2.85 |
427a |
-8.7344 |
441a |
-0.9952 |
5.28 |
427a |
-8.7344 |
444a |
-0.0651 |
10.44 |
427a |
-8.7344 |
446a |
0.1412 |
7.89 |
427a |
-8.7344 |
449a |
0.4575 |
3.95 |
434a |
-8.4509 |
445a |
0.0658 |
1.04 |
439a |
-6.7264 |
449a |
0.4575 |
2.04 |
26 singlet∆E (eV): 5.33Osc. strength : 1.39E-02
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
423a |
-8.8337 |
441a |
-0.9952 |
1.67 |
438a |
-6.8575 |
445a |
0.0658 |
13.24 |
438a |
-6.8575 |
446a |
0.1412 |
1.86 |
438a |
-6.8575 |
448a |
0.4038 |
2.89 |
438a |
-6.8575 |
469a |
1.5305 |
1.48 |
438a |
-6.8575 |
470a |
1.6527 |
1.13 |
438a |
-6.8575 |
471a |
1.7460 |
1.53 |
439a |
-6.7264 |
448a |
0.4038 |
4.02 |
439a |
-6.7264 |
449a |
0.4575 |
3.82 |
439a |
-6.7264 |
467a |
1.3017 |
1.67 |
Warning: Σc2i < 50 %
27 singlet∆E (eV): 5.34Osc. strength : 2.21E-02
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
425a |
-8.7748 |
457a |
0.7831 |
1.06 |
426a |
-8.7455 |
451a |
0.5633 |
1.03 |
426a |
-8.7455 |
455a |
0.7623 |
3.93 |
426a |
-8.7455 |
456a |
0.7716 |
1.88 |
426a |
-8.7455 |
457a |
0.7831 |
9 |
426a |
-8.7455 |
459a |
0.8158 |
4.54 |
430a |
-8.5656 |
442a |
-0.3640 |
2.02 |
430a |
-8.5656 |
443a |
-0.2964 |
3.83 |
430a |
-8.5656 |
446a |
0.1412 |
1.94 |
430a |
-8.5656 |
447a |
0.2822 |
20.69 |
Warning: Σc2i < 50 %
28 singlet∆E (eV): 5.37Osc. strength : 3.12E-02
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
423a |
-8.8337 |
441a |
-0.9952 |
2.48 |
438a |
-6.8575 |
445a |
0.0658 |
16.44 |
438a |
-6.8575 |
449a |
0.4575 |
2.81 |
438a |
-6.8575 |
467a |
1.3017 |
1.42 |
438a |
-6.8575 |
469a |
1.5305 |
2.72 |
438a |
-6.8575 |
470a |
1.6527 |
1.02 |
439a |
-6.7264 |
445a |
0.0658 |
10.83 |
439a |
-6.7264 |
446a |
0.1412 |
2.28 |
439a |
-6.7264 |
448a |
0.4038 |
1.18 |
439a |
-6.7264 |
449a |
0.4575 |
10.48 |
29 singlet∆E (eV): 5.37Osc. strength : 6.54E-03
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
422a |
-8.8543 |
461a |
0.8876 |
1.19 |
429a |
-8.6806 |
461a |
0.8876 |
1.69 |
429a |
-8.6806 |
462a |
0.9090 |
1.22 |
429a |
-8.6806 |
464a |
1.0398 |
1.09 |
435a |
-8.2607 |
453a |
0.6928 |
1.15 |
435a |
-8.2607 |
459a |
0.8158 |
2.01 |
435a |
-8.2607 |
461a |
0.8876 |
17.21 |
435a |
-8.2607 |
462a |
0.9090 |
4.78 |
435a |
-8.2607 |
464a |
1.0398 |
4.15 |
437a |
-8.1087 |
445a |
0.0658 |
1.86 |
Warning: Σc2i < 50 %
30 singlet∆E (eV): 5.38Osc. strength : 4.42E-03
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
430a |
-8.5656 |
447a |
0.2822 |
1.95 |
430a |
-8.5656 |
455a |
0.7623 |
4.2 |
430a |
-8.5656 |
456a |
0.7716 |
3.57 |
432a |
-8.5037 |
455a |
0.7623 |
12.27 |
432a |
-8.5037 |
456a |
0.7716 |
11.46 |
432a |
-8.5037 |
463a |
0.9587 |
1.28 |
436a |
-8.2256 |
447a |
0.2822 |
1.66 |
436a |
-8.2256 |
451a |
0.5633 |
4.96 |
436a |
-8.2256 |
454a |
0.7124 |
43.02 |
TRIPLET
1 triplet∆E (eV): 1.89Osc. strength : 5.23E-05
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
438a |
-6.8575 |
441a |
-0.9952 |
20.53 |
439a |
-6.7264 |
441a |
-0.9952 |
66.94 |
439a |
-6.7264 |
442a |
-0.3640 |
2.46 |
440a |
-6.6889 |
444a |
-0.0651 |
1.46 |
2 triplet∆E (eV): 1.96Osc. strength : 6.25E-04
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
438a |
-6.8575 |
444a |
-0.0651 |
1.24 |
439a |
-6.7264 |
444a |
-0.0651 |
4.58 |
439a |
-6.7264 |
446a |
0.1412 |
1.7 |
440a |
-6.6889 |
441a |
-0.9952 |
82.45 |
440a |
-6.6889 |
448a |
0.4038 |
1.09 |
3 triplet∆E (eV): 2.09Osc. strength : 3.79E-03
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
438a |
-6.8575 |
443a |
-0.2964 |
9.59 |
439a |
-6.7264 |
443a |
-0.2964 |
20.98 |
439a |
-6.7264 |
446a |
0.1412 |
2.16 |
440a |
-6.6889 |
442a |
-0.3640 |
49.76 |
440a |
-6.6889 |
450a |
0.5154 |
1.09 |
4 triplet∆E (eV): 2.14Osc. strength : 1.88E-03
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
438a |
-6.8575 |
441a |
-0.9952 |
48.23 |
438a |
-6.8575 |
442a |
-0.3640 |
4.7 |
438a |
-6.8575 |
449a |
0.4575 |
1.05 |
439a |
-6.7264 |
441a |
-0.9952 |
18.9 |
439a |
-6.7264 |
442a |
-0.3640 |
2.18 |
440a |
-6.6889 |
443a |
-0.2964 |
12.22 |
440a |
-6.6889 |
444a |
-0.0651 |
4.31 |
5 triplet∆E (eV): 2.22Osc. strength : 1.07E-03
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
438a |
-6.8575 |
441a |
-0.9952 |
18.85 |
438a |
-6.8575 |
442a |
-0.3640 |
6.04 |
439a |
-6.7264 |
442a |
-0.3640 |
27.63 |
439a |
-6.7264 |
446a |
0.1412 |
1.62 |
440a |
-6.6889 |
443a |
-0.2964 |
27.17 |
440a |
-6.6889 |
444a |
-0.0651 |
2.23 |
440a |
-6.6889 |
446a |
0.1412 |
4.27 |
6 triplet∆E (eV): 2.86Osc. strength : 1.04E-02
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
438a |
-6.8575 |
441a |
-0.9952 |
1.53 |
438a |
-6.8575 |
442a |
-0.3640 |
48.4 |
438a |
-6.8575 |
443a |
-0.2964 |
2.77 |
438a |
-6.8575 |
446a |
0.1412 |
2.22 |
439a |
-6.7264 |
441a |
-0.9952 |
1.99 |
439a |
-6.7264 |
442a |
-0.3640 |
30.29 |
439a |
-6.7264 |
443a |
-0.2964 |
1.26 |
439a |
-6.7264 |
446a |
0.1412 |
1.05 |
440a |
-6.6889 |
443a |
-0.2964 |
1.96 |
7 triplet∆E (eV): 2.90Osc. strength : 1.86E-03
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
438a |
-6.8575 |
442a |
-0.3640 |
1.91 |
438a |
-6.8575 |
443a |
-0.2964 |
39.97 |
438a |
-6.8575 |
450a |
0.5154 |
1.96 |
439a |
-6.7264 |
442a |
-0.3640 |
2.81 |
439a |
-6.7264 |
443a |
-0.2964 |
36.6 |
439a |
-6.7264 |
446a |
0.1412 |
1.58 |
439a |
-6.7264 |
450a |
0.5154 |
1.68 |
440a |
-6.6889 |
441a |
-0.9952 |
1.69 |
440a |
-6.6889 |
442a |
-0.3640 |
2.29 |
8 triplet∆E (eV): 3.11Osc. strength : 2.00E-03
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
438a |
-6.8575 |
444a |
-0.0651 |
24.1 |
438a |
-6.8575 |
446a |
0.1412 |
6 |
438a |
-6.8575 |
448a |
0.4038 |
1.49 |
438a |
-6.8575 |
449a |
0.4575 |
1.41 |
439a |
-6.7264 |
444a |
-0.0651 |
33.83 |
439a |
-6.7264 |
446a |
0.1412 |
8.63 |
439a |
-6.7264 |
448a |
0.4038 |
2.31 |
439a |
-6.7264 |
449a |
0.4575 |
1.85 |
440a |
-6.6889 |
441a |
-0.9952 |
1.17 |
440a |
-6.6889 |
442a |
-0.3640 |
3.88 |
9 triplet∆E (eV): 3.22Osc. strength : 1.61E-02
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
438a |
-6.8575 |
443a |
-0.2964 |
29.16 |
438a |
-6.8575 |
446a |
0.1412 |
2.47 |
439a |
-6.7264 |
443a |
-0.2964 |
22.22 |
440a |
-6.6889 |
442a |
-0.3640 |
31.42 |
440a |
-6.6889 |
443a |
-0.2964 |
1.22 |
10 triplet∆E (eV): 3.29Osc. strength : 1.01E-03
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
438a |
-6.8575 |
442a |
-0.3640 |
27.53 |
439a |
-6.7264 |
442a |
-0.3640 |
21.34 |
440a |
-6.6889 |
443a |
-0.2964 |
39.68 |
440a |
-6.6889 |
446a |
0.1412 |
1.57 |
440a |
-6.6889 |
450a |
0.5154 |
1.28 |
11 triplet∆E (eV): 3.41Osc. strength : 1.07
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
438a |
-6.8575 |
441a |
-0.9952 |
4.62 |
439a |
-6.7264 |
441a |
-0.9952 |
6.62 |
439a |
-6.7264 |
442a |
-0.3640 |
1.85 |
440a |
-6.6889 |
444a |
-0.0651 |
55.05 |
440a |
-6.6889 |
446a |
0.1412 |
14.24 |
440a |
-6.6889 |
448a |
0.4038 |
3.44 |
440a |
-6.6889 |
449a |
0.4575 |
3.08 |
12 triplet∆E (eV): 3.50Osc. strength : 1.22E-01
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
438a |
-6.8575 |
444a |
-0.0651 |
36.29 |
438a |
-6.8575 |
446a |
0.1412 |
9.79 |
438a |
-6.8575 |
448a |
0.4038 |
2.64 |
438a |
-6.8575 |
449a |
0.4575 |
1.68 |
439a |
-6.7264 |
443a |
-0.2964 |
2.24 |
439a |
-6.7264 |
444a |
-0.0651 |
22.21 |
439a |
-6.7264 |
446a |
0.1412 |
4.44 |
439a |
-6.7264 |
448a |
0.4038 |
1.36 |
439a |
-6.7264 |
449a |
0.4575 |
1.35 |
440a |
-6.6889 |
441a |
-0.9952 |
7.54 |
13 triplet∆E (eV): 3.98Osc. strength : 6.29E-01
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
422a |
-8.8543 |
441a |
-0.9952 |
1.5 |
422a |
-8.8543 |
444a |
-0.0651 |
1.45 |
422a |
-8.8543 |
445a |
0.0658 |
14.58 |
422a |
-8.8543 |
446a |
0.1412 |
2.21 |
422a |
-8.8543 |
448a |
0.4038 |
15.67 |
422a |
-8.8543 |
453a |
0.6928 |
1.78 |
423a |
-8.8337 |
448a |
0.4038 |
1.33 |
428a |
-8.7186 |
453a |
0.6928 |
2.01 |
429a |
-8.6806 |
445a |
0.0658 |
1.14 |
429a |
-8.6806 |
448a |
0.4038 |
2.4 |
Warning: Σc2i < 50 %
14 triplet∆E (eV): 3.98Osc. strength : 4.12E-01
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
425a |
-8.7748 |
442a |
-0.3640 |
2.09 |
425a |
-8.7748 |
443a |
-0.2964 |
1.95 |
425a |
-8.7748 |
445a |
0.0658 |
4.1 |
425a |
-8.7748 |
448a |
0.4038 |
1.59 |
425a |
-8.7748 |
450a |
0.5154 |
9.04 |
425a |
-8.7748 |
453a |
0.6928 |
1.76 |
428a |
-8.7186 |
445a |
0.0658 |
9.28 |
428a |
-8.7186 |
448a |
0.4038 |
3.25 |
428a |
-8.7186 |
450a |
0.5154 |
1.46 |
429a |
-8.6806 |
445a |
0.0658 |
1.25 |
Warning: Σc2i < 50 %
15 triplet∆E (eV): 3.99Osc. strength : 5.48E-02
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
425a |
-8.7748 |
445a |
0.0658 |
8.89 |
425a |
-8.7748 |
448a |
0.4038 |
3.71 |
428a |
-8.7186 |
442a |
-0.3640 |
1.44 |
428a |
-8.7186 |
443a |
-0.2964 |
2.18 |
428a |
-8.7186 |
445a |
0.0658 |
3.11 |
428a |
-8.7186 |
448a |
0.4038 |
1.18 |
428a |
-8.7186 |
450a |
0.5154 |
12.71 |
428a |
-8.7186 |
453a |
0.6928 |
1.71 |
429a |
-8.6806 |
450a |
0.5154 |
2.15 |
431a |
-8.5569 |
458a |
0.7855 |
4.49 |
Warning: Σc2i < 50 %
16 triplet∆E (eV): 3.99Osc. strength : 1.10E-01
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
424a |
-8.7956 |
442a |
-0.3640 |
2.21 |
424a |
-8.7956 |
443a |
-0.2964 |
4.46 |
424a |
-8.7956 |
446a |
0.1412 |
8.87 |
424a |
-8.7956 |
447a |
0.2822 |
12.93 |
424a |
-8.7956 |
449a |
0.4575 |
11.84 |
431a |
-8.5569 |
455a |
0.7623 |
6.43 |
431a |
-8.5569 |
456a |
0.7716 |
9.69 |
431a |
-8.5569 |
457a |
0.7831 |
2.93 |
431a |
-8.5569 |
459a |
0.8158 |
3.4 |
433a |
-8.4771 |
455a |
0.7623 |
3.51 |
17 triplet∆E (eV): 4.00Osc. strength : 4.85E-02
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
421a |
-8.9552 |
441a |
-0.9952 |
3.56 |
421a |
-8.9552 |
444a |
-0.0651 |
16.14 |
421a |
-8.9552 |
446a |
0.1412 |
15.6 |
421a |
-8.9552 |
449a |
0.4575 |
8.07 |
421a |
-8.9552 |
451a |
0.5633 |
1.11 |
426a |
-8.7455 |
444a |
-0.0651 |
1.18 |
426a |
-8.7455 |
446a |
0.1412 |
1.22 |
426a |
-8.7455 |
449a |
0.4575 |
1.1 |
427a |
-8.7344 |
447a |
0.2822 |
1.51 |
427a |
-8.7344 |
449a |
0.4575 |
6.15 |
18 triplet∆E (eV): 4.01Osc. strength : 1.55E-02
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
421a |
-8.9552 |
447a |
0.2822 |
1.21 |
424a |
-8.7956 |
447a |
0.2822 |
1.14 |
425a |
-8.7748 |
447a |
0.2822 |
2.88 |
426a |
-8.7455 |
442a |
-0.3640 |
1.24 |
426a |
-8.7455 |
443a |
-0.2964 |
2.59 |
426a |
-8.7455 |
446a |
0.1412 |
1.59 |
426a |
-8.7455 |
447a |
0.2822 |
23.58 |
426a |
-8.7455 |
449a |
0.4575 |
4.11 |
426a |
-8.7455 |
451a |
0.5633 |
1.88 |
426a |
-8.7455 |
454a |
0.7124 |
1.97 |
Warning: Σc2i < 50 %
19 triplet∆E (eV): 4.02Osc. strength : 1.30E-02
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
429a |
-8.6806 |
453a |
0.6928 |
1.5 |
429a |
-8.6806 |
461a |
0.8876 |
2.35 |
435a |
-8.2607 |
448a |
0.4038 |
1.69 |
435a |
-8.2607 |
453a |
0.6928 |
5.04 |
435a |
-8.2607 |
461a |
0.8876 |
7.44 |
435a |
-8.2607 |
462a |
0.9090 |
6.81 |
435a |
-8.2607 |
464a |
1.0398 |
4.96 |
437a |
-8.1087 |
453a |
0.6928 |
2.48 |
437a |
-8.1087 |
459a |
0.8158 |
3.33 |
437a |
-8.1087 |
461a |
0.8876 |
30.2 |
20 triplet∆E (eV): 4.03Osc. strength : 1.28E-02
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
430a |
-8.5656 |
454a |
0.7124 |
7.33 |
432a |
-8.5037 |
447a |
0.2822 |
1.09 |
432a |
-8.5037 |
451a |
0.5633 |
2.66 |
432a |
-8.5037 |
454a |
0.7124 |
23.31 |
436a |
-8.2256 |
455a |
0.7623 |
22.51 |
436a |
-8.2256 |
456a |
0.7716 |
21 |
436a |
-8.2256 |
458a |
0.7855 |
1.13 |
436a |
-8.2256 |
463a |
0.9587 |
2.39 |
21 triplet∆E (eV): 4.50Osc. strength : 4.84E-03
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
425a |
-8.7748 |
458a |
0.7855 |
3.26 |
431a |
-8.5569 |
442a |
-0.3640 |
2.7 |
431a |
-8.5569 |
443a |
-0.2964 |
1.73 |
431a |
-8.5569 |
445a |
0.0658 |
10.54 |
431a |
-8.5569 |
448a |
0.4038 |
4.37 |
431a |
-8.5569 |
450a |
0.5154 |
6.65 |
431a |
-8.5569 |
453a |
0.6928 |
1.7 |
433a |
-8.4771 |
442a |
-0.3640 |
3.24 |
433a |
-8.4771 |
443a |
-0.2964 |
2.81 |
433a |
-8.4771 |
445a |
0.0658 |
11.46 |
Warning: Σc2i < 50 %
22 triplet∆E (eV): 4.51Osc. strength : 2.96E-02
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
428a |
-8.7186 |
460a |
0.8528 |
3.78 |
433a |
-8.4771 |
441a |
-0.9952 |
1.07 |
433a |
-8.4771 |
443a |
-0.2964 |
1.01 |
433a |
-8.4771 |
444a |
-0.0651 |
1.02 |
433a |
-8.4771 |
445a |
0.0658 |
7.91 |
433a |
-8.4771 |
448a |
0.4038 |
2.79 |
433a |
-8.4771 |
450a |
0.5154 |
5.79 |
434a |
-8.4509 |
441a |
-0.9952 |
2.56 |
434a |
-8.4509 |
442a |
-0.3640 |
2.32 |
434a |
-8.4509 |
443a |
-0.2964 |
4.14 |
Warning: Σc2i < 50 %
23 triplet∆E (eV): 4.51Osc. strength : 2.08E-02
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
422a |
-8.8543 |
453a |
0.6928 |
1.37 |
424a |
-8.7956 |
456a |
0.7716 |
1.3 |
428a |
-8.7186 |
445a |
0.0658 |
1.19 |
428a |
-8.7186 |
448a |
0.4038 |
1.56 |
429a |
-8.6806 |
441a |
-0.9952 |
1.17 |
429a |
-8.6806 |
445a |
0.0658 |
6.68 |
429a |
-8.6806 |
446a |
0.1412 |
1.25 |
429a |
-8.6806 |
448a |
0.4038 |
8.06 |
431a |
-8.5569 |
442a |
-0.3640 |
1.84 |
431a |
-8.5569 |
443a |
-0.2964 |
3.41 |
Warning: Σc2i < 50 %
24 triplet∆E (eV): 4.51Osc. strength : 2.66E-02
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
422a |
-8.8543 |
453a |
0.6928 |
1.82 |
424a |
-8.7956 |
456a |
0.7716 |
1 |
428a |
-8.7186 |
445a |
0.0658 |
1.54 |
428a |
-8.7186 |
448a |
0.4038 |
1.92 |
429a |
-8.6806 |
441a |
-0.9952 |
1.67 |
429a |
-8.6806 |
444a |
-0.0651 |
1.24 |
429a |
-8.6806 |
445a |
0.0658 |
9.1 |
429a |
-8.6806 |
446a |
0.1412 |
1.46 |
429a |
-8.6806 |
448a |
0.4038 |
10.99 |
429a |
-8.6806 |
461a |
0.8876 |
1.15 |
Warning: Σc2i < 50 %
25 triplet∆E (eV): 4.55Osc. strength : 3.05E-02
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
426a |
-8.7455 |
457a |
0.7831 |
1.88 |
427a |
-8.7344 |
441a |
-0.9952 |
1.17 |
427a |
-8.7344 |
444a |
-0.0651 |
3.66 |
427a |
-8.7344 |
446a |
0.1412 |
3.2 |
427a |
-8.7344 |
449a |
0.4575 |
2.11 |
430a |
-8.5656 |
442a |
-0.3640 |
1.94 |
430a |
-8.5656 |
443a |
-0.2964 |
3.9 |
430a |
-8.5656 |
444a |
-0.0651 |
1.22 |
430a |
-8.5656 |
446a |
0.1412 |
2.9 |
430a |
-8.5656 |
447a |
0.2822 |
28.96 |
26 triplet∆E (eV): 4.55Osc. strength : 1.39E-02
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
421a |
-8.9552 |
449a |
0.4575 |
1.24 |
421a |
-8.9552 |
451a |
0.5633 |
3.9 |
426a |
-8.7455 |
444a |
-0.0651 |
1.22 |
426a |
-8.7455 |
446a |
0.1412 |
1.13 |
426a |
-8.7455 |
449a |
0.4575 |
1.07 |
427a |
-8.7344 |
441a |
-0.9952 |
7.16 |
427a |
-8.7344 |
444a |
-0.0651 |
25.62 |
427a |
-8.7344 |
445a |
0.0658 |
1.15 |
427a |
-8.7344 |
446a |
0.1412 |
23.73 |
427a |
-8.7344 |
449a |
0.4575 |
9.88 |
27 triplet∆E (eV): 4.65Osc. strength : 2.21E-02
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
435a |
-8.2607 |
461a |
0.8876 |
1.72 |
435a |
-8.2607 |
462a |
0.9090 |
4.88 |
435a |
-8.2607 |
464a |
1.0398 |
4.2 |
437a |
-8.1087 |
445a |
0.0658 |
1.74 |
437a |
-8.1087 |
448a |
0.4038 |
4.6 |
437a |
-8.1087 |
450a |
0.5154 |
1.48 |
437a |
-8.1087 |
453a |
0.6928 |
15.63 |
437a |
-8.1087 |
460a |
0.8528 |
1.18 |
437a |
-8.1087 |
461a |
0.8876 |
23.44 |
437a |
-8.1087 |
462a |
0.9090 |
15.84 |
28 triplet∆E (eV): 4.66Osc. strength : 3.12E-02
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
430a |
-8.5656 |
455a |
0.7623 |
1.78 |
430a |
-8.5656 |
456a |
0.7716 |
1.72 |
432a |
-8.5037 |
454a |
0.7124 |
1.16 |
432a |
-8.5037 |
455a |
0.7623 |
4.09 |
432a |
-8.5037 |
456a |
0.7716 |
3.66 |
436a |
-8.2256 |
447a |
0.2822 |
2.89 |
436a |
-8.2256 |
451a |
0.5633 |
7.76 |
436a |
-8.2256 |
454a |
0.7124 |
62.83 |
436a |
-8.2256 |
455a |
0.7623 |
1.27 |
436a |
-8.2256 |
459a |
0.8158 |
1.08 |
29 triplet∆E (eV): 4.68Osc. strength : 6.54E-03
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
422a |
-8.8543 |
441a |
-0.9952 |
1.48 |
422a |
-8.8543 |
444a |
-0.0651 |
1.09 |
422a |
-8.8543 |
445a |
0.0658 |
6.88 |
422a |
-8.8543 |
446a |
0.1412 |
1.24 |
422a |
-8.8543 |
448a |
0.4038 |
8.86 |
422a |
-8.8543 |
461a |
0.8876 |
3.19 |
428a |
-8.7186 |
453a |
0.6928 |
1.83 |
429a |
-8.6806 |
445a |
0.0658 |
3.61 |
429a |
-8.6806 |
448a |
0.4038 |
2.72 |
429a |
-8.6806 |
450a |
0.5154 |
2.56 |
Warning: Σc2i < 50 %
30 triplet∆E (eV): 4.69Osc. strength : 4.42E-03
occ. orbital |
energy / eV |
virt. orbital |
energy / eV |
|coeff.|^2*100 |
425a |
-8.7748 |
442a |
-0.3640 |
1.99 |
425a |
-8.7748 |
443a |
-0.2964 |
1.64 |
425a |
-8.7748 |
445a |
0.0658 |
4.98 |
425a |
-8.7748 |
448a |
0.4038 |
2.19 |
425a |
-8.7748 |
450a |
0.5154 |
6.47 |
425a |
-8.7748 |
453a |
0.6928 |
1.41 |
428a |
-8.7186 |
445a |
0.0658 |
5.1 |
428a |
-8.7186 |
448a |
0.4038 |
2.12 |
431a |
-8.5569 |
458a |
0.7855 |
12.54 |
433a |
-8.4771 |
458a |
0.7855 |
14.34 |