GENERAL INFO

Title: /Conformers_of_2_and_3/Orca 2_Closed_4_UV
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321333
Program: Orca 5.0.3 - RELEASE
Author: Dietrich, Fabian
Formula: C20H12O7
Calculation type: Single point
Method: DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 C2 1.330046
O1 H17 0.966240
C2 O3 1.199851
C2 C11 1.496888
C4 C22 1.482003
C4 C5 1.341861
C4 C6 1.422285
C5 C23 1.470910
C5 C24 1.487197
C6 C7 1.352926
C6 H13 1.082435
C7 C8 1.431991
C7 C12 1.517813
C8 H14 1.083606
C8 C9 1.344126
C9 H15 1.080431
C9 C10 1.447512
C10 C11 1.346519
C10 C18 1.484016
C11 C12 1.508496
C12 H16 1.105545
C12 C24 1.559202
C18 O20 1.342573
C18 O19 1.201827
O20 H21 0.964873
C22 O31 1.372445
C22 O32 1.188870
C23 O33 1.188062
C23 O31 1.394591
C24 C25 1.519336
C24 H35 1.096457
C25 C27 1.388380
C25 C26 1.390479
C26 C29 1.385593
C26 H34 1.084896
C27 H36 1.082489
C27 C28 1.385965
C28 C30 1.387005
C28 H37 1.083137
C29 H39 1.082953
C29 C30 1.386580
C30 H38 1.082989

Total SCF energy

Value Units
Total Energy -1294.98972768 Eh
Nuclear Repulsion 2453.52970171 Eh
Electronic Energy -3748.51942939 Eh
One Electron Energy -6644.55200439 Eh
Two Electron Energy 2896.03257500 Eh
Potential Energy -2584.57400998 Eh
Kinetic Energy 1289.58428230 Eh
Virial Ratio 2.00419162

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.79601 1.04377 -0.75225
y -10.84439 8.79902 -2.04536
z 1.76305 -3.19071 -1.42766
μ [Debye] 6.62216

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root Spin Total energy (au) ∆E (eV) ∆E (cm-1) nm osc. strength Transition dipole moment
x y z Total
GS Singlet -47.590670 0.00 0 0.0000
1 singlet -47.483568 2.91 23506 425.426 2.04E-01 -4.70E-02 -1.03 -1.33 1.69
2 singlet -47.468803 3.32 26747 373.882 4.06E-02 -8.94E-02 5.70E-01 4.08E-01 7.07E-01
3 singlet -47.461290 3.52 28396 352.170 2.14E-02 -2.88E-01 1.32E-01 -3.84E-01 4.98E-01
4 singlet -47.458131 3.61 29089 343.776 4.60E-02 -2.37E-01 4.90E-01 -4.73E-01 7.22E-01
5 singlet -47.449261 3.85 31036 322.214 6.40E-03 -1.15E-01 2.11E-01 -9.84E-02 2.60E-01
6 singlet -47.431440 4.33 34947 286.151 7.74E-03 -6.60E-02 2.67E-02 -2.60E-01 2.70E-01
7 singlet -47.430757 4.35 35097 284.929 6.63E-03 -1.66E-02 2.15E-01 -1.25E-01 2.49E-01
8 singlet -47.426578 4.47 36014 277.674 3.54E-02 -2.96E-01 7.05E-02 -4.81E-01 5.69E-01
9 singlet -47.423308 4.55 36732 272.248 3.10E-02 3.18E-01 -4.49E-03 4.20E-01 5.27E-01
10 singlet -47.422613 4.57 36884 271.123 8.53E-03 1.12E-01 -1.78E-01 1.77E-01 2.75E-01
11 singlet -47.419254 4.66 37621 265.810 8.49E-02 4.77E-01 -3.43E-01 6.30E-01 8.62E-01
12 singlet -47.409701 4.92 39718 251.778 1.08E-01 1.77E-01 -7.41E-01 -5.61E-01 9.46E-01
13 singlet -47.406657 5.01 40386 247.613 1.94E-02 -4.00E-02 5.61E-02 3.91E-01 3.97E-01
14 singlet -47.403535 5.09 41071 243.481 6.63E-03 6.13E-03 -1.58E-01 -1.67E-01 2.30E-01
15 singlet -47.400579 5.17 41720 239.696 9.71E-03 -7.63E-02 -1.36E-01 -2.28E-01 2.76E-01
16 singlet -47.398745 5.22 42123 237.404 1.25E-02 -1.13E-01 -1.85E-02 -2.90E-01 3.12E-01
17 singlet -47.395178 5.32 42905 233.074 4.41E-03 9.94E-02 -1.00E-01 -1.17E-01 1.84E-01
18 singlet -47.390246 5.45 43988 227.338 2.17E-02 2.23E-01 -2.56E-01 2.16E-01 4.03E-01
19 singlet -47.388371 5.50 44399 225.231 2.75E-02 -1.88E-01 1.05E-01 -3.96E-01 4.51E-01
20 singlet -47.387665 5.52 44554 224.447 6.48E-02 6.42E-02 2.62E-01 6.37E-01 6.92E-01
21 singlet -47.386308 5.56 44852 222.958 2.07E-02 9.61E-02 2.49E-01 2.84E-01 3.90E-01
22 singlet -47.385317 5.59 45070 221.881 2.91E-02 -1.44E-01 3.84E-01 -2.10E-01 4.61E-01
23 singlet -47.381726 5.69 45858 218.067 6.14E-02 -4.30E-01 3.71E-01 -3.43E-01 6.63E-01
24 singlet -47.379331 5.75 46383 215.596 2.05E-02 -7.50E-02 2.97E-01 2.27E-01 3.81E-01
25 singlet -47.376146 5.84 47082 212.396 3.11E-02 2.47E-01 -3.85E-01 9.03E-02 4.66E-01
26 singlet -47.374146 5.89 47521 210.433 1.12E-01 1.37E-01 -6.14E-01 -6.17E-01 8.81E-01
27 singlet -47.371049 5.98 48201 207.466 4.31E-02 -6.73E-02 4.11E-01 3.48E-01 5.43E-01
28 singlet -47.370631 5.99 48293 207.072 6.03E-02 2.08E-01 -4.60E-01 -3.94E-01 6.41E-01
29 singlet -47.369438 6.02 48555 205.955 2.24E-02 3.40E-02 -1.85E-01 3.40E-01 3.89E-01
30 singlet -47.367062 6.08 49076 203.767 2.23E-02 1.83E-01 -1.84E-01 2.86E-01 3.86E-01
31 singlet -47.363548 6.18 49847 200.614 3.04E-02 1.93E-01 -2.35E-02 -4.03E-01 4.48E-01
32 singlet -47.361375 6.24 50324 198.713 8.71E-03 2.76E-02 -2.12E-01 -1.04E-01 2.38E-01
33 singlet -47.360604 6.26 50493 198.048 1.65E-01 -8.51E-02 6.61E-01 7.95E-01 1.03
34 singlet -47.358979 6.30 50850 196.658 6.07E-02 8.35E-02 -5.36E-01 -3.13E-01 6.27E-01
35 singlet -47.354923 6.41 51740 193.275 2.54E-02 4.55E-02 1.72E-01 3.60E-01 4.02E-01
36 singlet -47.354072 6.44 51927 192.580 2.63E-02 8.25E-02 1.93E-01 3.50E-01 4.08E-01
37 singlet -47.352475 6.48 52278 191.288 1.03E-02 2.46E-01 3.42E-02 5.46E-02 2.55E-01
38 singlet -47.351790 6.50 52428 190.740 3.46E-02 -3.92E-02 2.56E-01 3.87E-01 4.66E-01
39 singlet -47.350223 6.54 52772 189.497 5.66E-03 2.68E-02 5.28E-02 1.78E-01 1.88E-01
40 singlet -47.349600 6.56 52909 189.007 2.35E-02 2.72E-01 -1.98E-01 -1.81E-01 3.82E-01
41 singlet -47.348791 6.58 53086 188.375 1.95E-02 -3.03E-02 -1.68E-01 3.02E-01 3.47E-01
42 singlet -47.347915 6.61 53278 187.695 5.18E-03 -3.04E-02 -1.11E-01 -1.36E-01 1.78E-01
43 singlet -47.346868 6.63 53508 186.889 1.01E-02 -2.20E-02 -1.10E-01 2.23E-01 2.49E-01
44 singlet -47.343503 6.73 54247 184.345 1.41E-01 -3.82E-01 7.67E-01 3.53E-01 9.27E-01
45 singlet -47.341220 6.79 54748 182.658 2.56E-02 2.56E-02 -6.53E-02 -3.86E-01 3.93E-01
46 singlet -47.340883 6.80 54822 182.412 6.15E-02 2.56E-01 -5.22E-01 1.77E-01 6.07E-01
47 singlet -47.340336 6.81 54942 182.012 2.23E-02 -1.27E-01 -6.89E-02 -3.35E-01 3.65E-01
48 singlet -47.339330 6.84 55163 181.284 2.95E-02 -9.02E-03 -1.96E-01 -3.70E-01 4.19E-01
49 singlet -47.338790 6.85 55281 180.896 3.20E-02 -7.31E-02 -4.18E-01 1.00E-01 4.36E-01
50 singlet -47.338282 6.87 55393 180.531 8.73E-02 -3.41E-01 3.79E-01 -5.08E-01 7.20E-01
51 singlet -47.337881 6.88 55481 180.245 1.03E-02 9.99E-02 2.02E-01 1.00E-01 2.47E-01
52 singlet -47.335958 6.93 55903 178.884 1.67E-02 -2.71E-02 -2.28E-01 -2.12E-01 3.13E-01
53 singlet -47.335735 6.94 55952 178.728 1.59E-02 -1.38E-01 -9.12E-02 -2.57E-01 3.06E-01
54 singlet -47.332932 7.01 56567 176.784 5.18E-02 -5.16E-01 1.03E-01 -1.54E-01 5.49E-01
55 singlet -47.331430 7.05 56896 175.760 1.07E-02 1.76E-01 -1.02E-02 -1.76E-01 2.49E-01
56 singlet -47.331362 7.06 56911 175.714 9.15E-03 -2.16E-01 2.38E-02 7.37E-02 2.30E-01
57 singlet -47.330939 7.07 57004 175.428 1.38E-02 -1.38E-01 1.49E-01 1.96E-01 2.83E-01
58 singlet -47.329419 7.11 57338 174.407 1.94E-02 -4.23E-02 -2.22E-01 -2.45E-01 3.33E-01
59 singlet -47.328875 7.12 57457 174.045 1.22E-02 6.51E-03 -1.49E-01 2.18E-01 2.64E-01
60 singlet -47.328242 7.14 57596 173.625 9.22E-03 -4.13E-02 -1.20E-01 -1.91E-01 2.29E-01
61 singlet -47.327340 7.17 57794 173.030 1.28E-02 -5.23E-02 4.55E-02 2.61E-01 2.70E-01
62 singlet -47.326688 7.18 57937 172.602 6.02E-02 1.17E-01 -2.16E-01 -5.30E-01 5.85E-01
63 singlet -47.325145 7.23 58276 171.599 7.00E-02 -1.09E-01 2.43E-01 -5.69E-01 6.29E-01
64 singlet -47.324332 7.25 58454 171.075 8.85E-02 1.91E-02 3.31E-01 6.23E-01 7.06E-01
65 singlet -47.322932 7.29 58762 170.181 1.21E-01 2.51E-01 -4.26E-01 6.58E-01 8.24E-01
66 singlet -47.322030 7.31 58960 169.610 9.40E-03 7.34E-02 4.29E-02 -2.12E-01 2.29E-01
67 singlet -47.321538 7.32 59068 169.299 2.14E-03 4.53E-02 -8.96E-02 -4.33E-02 1.09E-01
68 singlet -47.318960 7.39 59633 167.693 5.32E-02 -2.78E-01 8.06E-02 4.58E-01 5.42E-01
69 singlet -47.318140 7.42 59813 167.188 4.23E-02 2.97E-01 1.95E-01 -3.26E-01 4.82E-01
70 singlet -47.317734 7.43 59902 166.940 6.98E-02 1.09E-01 2.27E-01 -5.65E-01 6.19E-01
71 singlet -47.316626 7.46 60145 166.265 1.08E-01 3.83E-01 5.51E-01 -3.75E-01 7.69E-01
72 singlet -47.315879 7.48 60309 165.813 4.66E-02 -2.59E-01 2.24E-01 3.70E-01 5.04E-01
73 singlet -47.314963 7.50 60510 165.262 1.31E-01 -1.49E-01 -1.68E-01 8.13E-01 8.44E-01
74 singlet -47.314527 7.51 60606 165.001 3.25E-02 -3.31E-01 2.41E-01 9.13E-02 4.20E-01
75 singlet -47.313109 7.55 60917 164.159 1.04E-01 -4.38E-01 2.34E-01 -5.63E-01 7.51E-01
76 singlet -47.312309 7.57 61093 163.686 2.68E-02 3.42E-01 4.50E-02 -1.59E-01 3.80E-01
77 singlet -47.311754 7.59 61215 163.361 4.18E-02 -4.05E-02 2.98E-01 -3.66E-01 4.74E-01
78 singlet -47.310828 7.61 61418 162.820 2.37E-01 -6.58E-01 7.23E-01 -5.62E-01 1.12
79 singlet -47.310336 7.63 61526 162.535 5.05E-02 3.35E-01 -2.53E-01 3.05E-01 5.19E-01
80 singlet -47.308942 7.67 61832 161.730 1.74E-01 -6.34E-01 -4.93E-01 5.31E-01 9.63E-01
81 singlet -47.308312 7.68 61970 161.370 1.22E-02 2.31E-01 -9.41E-02 -5.30E-02 2.55E-01
82 singlet -47.307423 7.71 62165 160.863 6.51E-03 -3.29E-04 6.01E-02 -1.75E-01 1.85E-01
83 singlet -47.306827 7.72 62296 160.525 1.19E-02 1.52E-01 -2.77E-02 1.98E-01 2.51E-01
84 singlet -47.305420 7.76 62605 159.733 4.05E-02 -8.98E-02 2.24E-01 -3.93E-01 4.61E-01
85 singlet -47.304962 7.77 62705 159.477 5.50E-02 -6.79E-02 4.26E-01 -3.20E-01 5.37E-01
86 singlet -47.304548 7.79 62796 159.246 4.11E-03 -2.41E-02 -1.07E-01 -9.71E-02 1.46E-01
87 singlet -47.304124 7.80 62889 159.011 1.97E-02 -2.13E-01 2.33E-01 6.00E-02 3.21E-01
88 singlet -47.303246 7.82 63082 158.525 8.51E-03 -2.01E-01 -4.15E-02 4.53E-02 2.10E-01
89 singlet -47.302940 7.83 63149 158.357 1.97E-02 -6.64E-02 -2.84E-01 -1.33E-01 3.21E-01
90 singlet -47.302753 7.83 63190 158.254 6.16E-03 -6.59E-02 1.11E-01 1.24E-01 1.79E-01
91 singlet -47.302153 7.85 63322 157.925 2.03E-02 -2.70E-01 1.19E-01 -1.34E-01 3.25E-01
92 singlet -47.301508 7.87 63463 157.573 1.51E-02 -4.59E-03 2.15E-01 -1.78E-01 2.80E-01
93 singlet -47.301330 7.87 63503 157.475 5.03E-02 2.56E-02 -5.02E-01 8.95E-02 5.11E-01
94 singlet -47.300670 7.89 63647 157.117 3.13E-02 2.25E-01 -3.24E-01 7.70E-02 4.02E-01
95 singlet -47.300507 7.90 63683 157.029 1.08E-02 -7.33E-02 -8.46E-02 -2.09E-01 2.37E-01
96 singlet -47.299618 7.92 63878 156.549 1.28E-02 1.29E-01 -1.13E-01 1.91E-01 2.57E-01
97 singlet -47.298427 7.95 64140 155.911 1.38E-01 -6.20E-01 1.56E-01 -5.47E-01 8.42E-01
98 singlet -47.297458 7.98 64352 155.396 3.76E-02 1.61E-01 -2.90E-01 2.86E-01 4.38E-01
99 singlet -47.296580 8.00 64545 154.932 6.55E-03 2.11E-02 -1.81E-01 4.87E-03 1.82E-01
100 singlet -47.296169 8.01 64635 154.716 5.68E-02 4.62E-01 -2.73E-01 1.46E-02 5.38E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 2.91Osc. strength : 2.04E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.4756 94a -3.2871 4.61
93a -6.6511 94a -3.2871 90.47

2 singlet∆E (eV): 3.32Osc. strength : 4.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4712 94a -3.2871 2.89
90a -8.3889 94a -3.2871 2.72
92a -7.4756 94a -3.2871 86.43
93a -6.6511 94a -3.2871 4.24

3 singlet∆E (eV): 3.52Osc. strength : 2.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3889 94a -3.2871 5.27
91a -7.6347 94a -3.2871 19.93
93a -6.6511 95a -2.3608 70.37

4 singlet∆E (eV): 3.61Osc. strength : 4.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3889 94a -3.2871 1.01
91a -7.6347 94a -3.2871 79.15
93a -6.6511 95a -2.3608 17.37

5 singlet∆E (eV): 3.85Osc. strength : 6.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4712 94a -3.2871 29.95
89a -8.4712 95a -2.3608 2.03
90a -8.3889 94a -3.2871 48.33
90a -8.3889 95a -2.3608 3.99
92a -7.4756 94a -3.2871 7.74
92a -7.4756 95a -2.3608 2.76
93a -6.6511 95a -2.3608 1.05

6 singlet∆E (eV): 4.33Osc. strength : 7.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.0332 94a -3.2871 63.7
86a -9.0332 95a -2.3608 5.74
86a -9.0332 96a -1.0168 1.24
87a -8.7723 94a -3.2871 7.85
88a -8.6585 94a -3.2871 6.51
89a -8.4712 94a -3.2871 1.37
90a -8.3889 94a -3.2871 1.16
92a -7.4756 95a -2.3608 8.7

7 singlet∆E (eV): 4.35Osc. strength : 6.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.0332 94a -3.2871 4.08
88a -8.6585 94a -3.2871 8.7
88a -8.6585 95a -2.3608 1.51
89a -8.4712 94a -3.2871 2.2
90a -8.3889 94a -3.2871 1.84
92a -7.4756 95a -2.3608 79.28

8 singlet∆E (eV): 4.47Osc. strength : 3.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.0332 94a -3.2871 14.33
88a -8.6585 94a -3.2871 39.92
88a -8.6585 95a -2.3608 4.31
89a -8.4712 94a -3.2871 20.84
90a -8.3889 94a -3.2871 10.7
91a -7.6347 95a -2.3608 1.49
92a -7.4756 95a -2.3608 2.94

9 singlet∆E (eV): 4.55Osc. strength : 3.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7723 94a -3.2871 24.43
87a -8.7723 95a -2.3608 9.2
88a -8.6585 94a -3.2871 8.45
88a -8.6585 95a -2.3608 1.89
89a -8.4712 94a -3.2871 11.21
90a -8.3889 94a -3.2871 6.32
91a -7.6347 95a -2.3608 31.4
92a -7.4756 95a -2.3608 1.67

10 singlet∆E (eV): 4.57Osc. strength : 8.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7723 94a -3.2871 8.92
87a -8.7723 95a -2.3608 4.07
88a -8.6585 94a -3.2871 11.37
88a -8.6585 95a -2.3608 1
89a -8.4712 94a -3.2871 3.08
90a -8.3889 94a -3.2871 1.24
91a -7.6347 95a -2.3608 64.84
92a -7.4756 95a -2.3608 2.82

11 singlet∆E (eV): 4.66Osc. strength : 8.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5955 94a -3.2871 2.43
86a -9.0332 94a -3.2871 3.94
87a -8.7723 94a -3.2871 34.58
87a -8.7723 95a -2.3608 4.44
88a -8.6585 94a -3.2871 12.61
88a -8.6585 95a -2.3608 1.66
89a -8.4712 94a -3.2871 16.85
90a -8.3889 94a -3.2871 11.77
93a -6.6511 95a -2.3608 3.77

12 singlet∆E (eV): 4.92Osc. strength : 1.08E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -10.2520 94a -3.2871 1.15
83a -9.8396 94a -3.2871 4.79
85a -9.5415 94a -3.2871 5.27
89a -8.4712 94a -3.2871 1.03
90a -8.3889 95a -2.3608 1.26
93a -6.6511 96a -1.0168 77.56
93a -6.6511 97a -0.7680 2.72

13 singlet∆E (eV): 5.01Osc. strength : 1.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6511 96a -1.0168 1.82
93a -6.6511 97a -0.7680 87.6
93a -6.6511 98a -0.5072 1.7
93a -6.6511 99a -0.0491 4.19

14 singlet∆E (eV): 5.09Osc. strength : 6.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7723 94a -3.2871 16.7
87a -8.7723 95a -2.3608 24.06
87a -8.7723 96a -1.0168 5.21
88a -8.6585 94a -3.2871 6.69
88a -8.6585 95a -2.3608 34.58
88a -8.6585 96a -1.0168 3.51
90a -8.3889 95a -2.3608 1.79
93a -6.6511 96a -1.0168 1.21

15 singlet∆E (eV): 5.17Osc. strength : 9.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.0332 95a -2.3608 1.26
87a -8.7723 94a -3.2871 2.1
87a -8.7723 95a -2.3608 6.24
88a -8.6585 95a -2.3608 1.45
89a -8.4712 94a -3.2871 3.4
89a -8.4712 95a -2.3608 2.98
89a -8.4712 96a -1.0168 1.58
90a -8.3889 94a -3.2871 3.27
90a -8.3889 95a -2.3608 69.63
90a -8.3889 96a -1.0168 1.88

16 singlet∆E (eV): 5.22Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.0332 94a -3.2871 1.56
87a -8.7723 94a -3.2871 2.55
87a -8.7723 95a -2.3608 15.99
88a -8.6585 95a -2.3608 12.41
89a -8.4712 95a -2.3608 57.59
90a -8.3889 94a -3.2871 1.93
90a -8.3889 96a -1.0168 1.16

17 singlet∆E (eV): 5.32Osc. strength : 4.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.6347 97a -0.7680 6.98
91a -7.6347 98a -0.5072 2.14
92a -7.4756 97a -0.7680 3.87
92a -7.4756 98a -0.5072 2.28
93a -6.6511 97a -0.7680 2.66
93a -6.6511 98a -0.5072 72.88
93a -6.6511 99a -0.0491 3.58

18 singlet∆E (eV): 5.45Osc. strength : 2.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5955 94a -3.2871 8.78
85a -9.5415 94a -3.2871 56.31
85a -9.5415 95a -2.3608 2.12
87a -8.7723 95a -2.3608 6.62
88a -8.6585 95a -2.3608 7.66
89a -8.4712 95a -2.3608 9.23
90a -8.3889 95a -2.3608 1.76
93a -6.6511 96a -1.0168 1.53

19 singlet∆E (eV): 5.50Osc. strength : 2.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5955 94a -3.2871 8.24
87a -8.7723 95a -2.3608 3.41
88a -8.6585 95a -2.3608 6.74
89a -8.4712 95a -2.3608 2.46
91a -7.6347 97a -0.7680 16.7
91a -7.6347 98a -0.5072 7.55
91a -7.6347 99a -0.0491 1.5
92a -7.4756 96a -1.0168 1.62
92a -7.4756 97a -0.7680 13.17
92a -7.4756 98a -0.5072 18.05

20 singlet∆E (eV): 5.52Osc. strength : 6.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.8396 94a -3.2871 10.71
84a -9.5955 94a -3.2871 23.4
85a -9.5415 94a -3.2871 4.51
87a -8.7723 95a -2.3608 7.45
88a -8.6585 95a -2.3608 13.4
89a -8.4712 95a -2.3608 5.75
90a -8.3889 95a -2.3608 4.64
91a -7.6347 97a -0.7680 4.53
91a -7.6347 98a -0.5072 2.33
92a -7.4756 97a -0.7680 2.54

21 singlet∆E (eV): 5.56Osc. strength : 2.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.6362 94a -3.2871 2.3
81a -9.9874 94a -3.2871 1.99
82a -9.9548 94a -3.2871 14.17
83a -9.8396 94a -3.2871 44.35
84a -9.5955 94a -3.2871 10.06
86a -9.0332 94a -3.2871 1.99
86a -9.0332 95a -2.3608 7.87
93a -6.6511 99a -0.0491 6.73

22 singlet∆E (eV): 5.59Osc. strength : 2.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.9548 94a -3.2871 2.54
83a -9.8396 94a -3.2871 1.99
86a -9.0332 95a -2.3608 1.91
88a -8.6585 99a -0.0491 1.47
89a -8.4712 99a -0.0491 1.57
91a -7.6347 97a -0.7680 1.32
91a -7.6347 98a -0.5072 1.48
92a -7.4756 97a -0.7680 2.03
92a -7.4756 98a -0.5072 1.33
93a -6.6511 97a -0.7680 2.59

23 singlet∆E (eV): 5.69Osc. strength : 6.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.5325 94a -3.2871 1.1
80a -10.2520 94a -3.2871 2.75
81a -9.9874 94a -3.2871 2.98
82a -9.9548 94a -3.2871 6
83a -9.8396 94a -3.2871 3.96
84a -9.5955 94a -3.2871 30.13
85a -9.5415 94a -3.2871 12.74
86a -9.0332 94a -3.2871 3.08
86a -9.0332 95a -2.3608 15.72
86a -9.0332 96a -1.0168 1.15

24 singlet∆E (eV): 5.75Osc. strength : 2.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5955 94a -3.2871 1.8
86a -9.0332 94a -3.2871 1.14
86a -9.0332 95a -2.3608 14.82
90a -8.3889 95a -2.3608 5.05
92a -7.4756 96a -1.0168 65.31
92a -7.4756 97a -0.7680 1.05

25 singlet∆E (eV): 5.84Osc. strength : 3.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -9.9874 94a -3.2871 2.78
82a -9.9548 94a -3.2871 22.39
83a -9.8396 94a -3.2871 1.18
84a -9.5955 94a -3.2871 2.42
86a -9.0332 94a -3.2871 2.28
86a -9.0332 95a -2.3608 37.73
86a -9.0332 96a -1.0168 1.45
92a -7.4756 96a -1.0168 21.89

26 singlet∆E (eV): 5.89Osc. strength : 1.12E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -10.2520 94a -3.2871 4.81
81a -9.9874 94a -3.2871 24.11
82a -9.9548 94a -3.2871 44.65
83a -9.8396 94a -3.2871 9.27
85a -9.5415 94a -3.2871 1.74
85a -9.5415 95a -2.3608 1.38
89a -8.4712 95a -2.3608 1.24
92a -7.4756 96a -1.0168 1.5
93a -6.6511 96a -1.0168 1.47
93a -6.6511 100a 0.4343 2.59

27 singlet∆E (eV): 5.98Osc. strength : 4.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -10.2520 94a -3.2871 1.59
81a -9.9874 94a -3.2871 30.51
82a -9.9548 94a -3.2871 1.13
83a -9.8396 94a -3.2871 2.7
85a -9.5415 94a -3.2871 3.01
91a -7.6347 96a -1.0168 48.69
92a -7.4756 96a -1.0168 1.34
92a -7.4756 97a -0.7680 1.54

28 singlet∆E (eV): 5.99Osc. strength : 6.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -10.2520 94a -3.2871 4.88
81a -9.9874 94a -3.2871 23.81
81a -9.9874 95a -2.3608 1.01
82a -9.9548 94a -3.2871 1.36
83a -9.8396 94a -3.2871 6.12
85a -9.5415 94a -3.2871 3.9
91a -7.6347 96a -1.0168 41.05
92a -7.4756 97a -0.7680 2.56
92a -7.4756 98a -0.5072 1.39
93a -6.6511 100a 0.4343 4.11

29 singlet∆E (eV): 6.02Osc. strength : 2.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7723 97a -0.7680 1.41
87a -8.7723 99a -0.0491 2.43
88a -8.6585 97a -0.7680 5.19
88a -8.6585 98a -0.5072 1.15
88a -8.6585 99a -0.0491 7.36
89a -8.4712 97a -0.7680 3.16
89a -8.4712 99a -0.0491 2.54
90a -8.3889 97a -0.7680 1.09
90a -8.3889 99a -0.0491 2.35
91a -7.6347 96a -1.0168 6.29

30 singlet∆E (eV): 6.08Osc. strength : 2.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.8987 94a -3.2871 3.26
79a -10.5325 94a -3.2871 9.88
81a -9.9874 94a -3.2871 6.94
83a -9.8396 95a -2.3608 1.07
84a -9.5955 95a -2.3608 1.21
85a -9.5415 95a -2.3608 1.21
91a -7.6347 96a -1.0168 1.1
92a -7.4756 97a -0.7680 1.08
93a -6.6511 100a 0.4343 60.66

31 singlet∆E (eV): 6.18Osc. strength : 3.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.5325 94a -3.2871 1.5
80a -10.2520 94a -3.2871 6.4
85a -9.5415 95a -2.3608 3.61
87a -8.7723 97a -0.7680 2.48
87a -8.7723 99a -0.0491 3.45
88a -8.6585 97a -0.7680 6.85
88a -8.6585 98a -0.5072 1.35
88a -8.6585 99a -0.0491 9.1
89a -8.4712 97a -0.7680 2.69
89a -8.4712 99a -0.0491 4.52

32 singlet∆E (eV): 6.24Osc. strength : 8.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.9548 94a -3.2871 1.63
83a -9.8396 94a -3.2871 2.03
83a -9.8396 95a -2.3608 3.59
84a -9.5955 94a -3.2871 1.41
84a -9.5955 95a -2.3608 13.98
85a -9.5415 94a -3.2871 1.44
85a -9.5415 95a -2.3608 55.44
88a -8.6585 96a -1.0168 1.66
88a -8.6585 97a -0.7680 1
88a -8.6585 99a -0.0491 1.45

33 singlet∆E (eV): 6.26Osc. strength : 1.65E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.8987 94a -3.2871 1.04
78a -10.6362 94a -3.2871 5.72
80a -10.2520 94a -3.2871 62.22
84a -9.5955 94a -3.2871 1.38
84a -9.5955 95a -2.3608 4.52
85a -9.5415 94a -3.2871 1.36
88a -8.6585 96a -1.0168 1.78
92a -7.4756 97a -0.7680 1.14
93a -6.6511 96a -1.0168 1.96

34 singlet∆E (eV): 6.30Osc. strength : 6.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.3380 94a -3.2871 5.21
78a -10.6362 94a -3.2871 16.21
79a -10.5325 94a -3.2871 48.11
80a -10.2520 94a -3.2871 1.01
83a -9.8396 94a -3.2871 1.45
83a -9.8396 95a -2.3608 1.51
84a -9.5955 95a -2.3608 1.68
85a -9.5415 95a -2.3608 1.15
89a -8.4712 95a -2.3608 1.11
89a -8.4712 96a -1.0168 3.01

35 singlet∆E (eV): 6.41Osc. strength : 2.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.6362 94a -3.2871 3.75
79a -10.5325 94a -3.2871 6.39
85a -9.5415 95a -2.3608 1.4
86a -9.0332 95a -2.3608 3.14
86a -9.0332 96a -1.0168 1.09
87a -8.7723 96a -1.0168 1.38
89a -8.4712 95a -2.3608 2.55
89a -8.4712 96a -1.0168 3.74
90a -8.3889 95a -2.3608 1.64
90a -8.3889 96a -1.0168 63.48

36 singlet∆E (eV): 6.44Osc. strength : 2.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.6362 94a -3.2871 34.38
79a -10.5325 94a -3.2871 8.36
80a -10.2520 94a -3.2871 3.45
83a -9.8396 94a -3.2871 1.43
83a -9.8396 95a -2.3608 11.89
84a -9.5955 95a -2.3608 13.18
85a -9.5415 95a -2.3608 6.22
89a -8.4712 96a -1.0168 1.2
90a -8.3889 96a -1.0168 4.01
91a -7.6347 97a -0.7680 1.74

37 singlet∆E (eV): 6.48Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.5325 94a -3.2871 2.39
83a -9.8396 95a -2.3608 2.66
84a -9.5955 95a -2.3608 1.4
88a -8.6585 99a -0.0491 1.24
89a -8.4712 97a -0.7680 1.14
89a -8.4712 99a -0.0491 1.19
91a -7.6347 97a -0.7680 18.91
91a -7.6347 98a -0.5072 1.95
91a -7.6347 99a -0.0491 19.73
92a -7.4756 98a -0.5072 4.38

38 singlet∆E (eV): 6.50Osc. strength : 3.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.6362 94a -3.2871 14.9
83a -9.8396 95a -2.3608 25.9
84a -9.5955 95a -2.3608 1.69
85a -9.5415 95a -2.3608 1.53
86a -9.0332 95a -2.3608 1.02
86a -9.0332 96a -1.0168 1.56
88a -8.6585 96a -1.0168 6.21
89a -8.4712 96a -1.0168 33.78
90a -8.3889 96a -1.0168 1.29
92a -7.4756 99a -0.0491 1.88

39 singlet∆E (eV): 6.54Osc. strength : 5.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.3380 94a -3.2871 2.26
77a -10.8987 94a -3.2871 2.76
83a -9.8396 95a -2.3608 4.81
84a -9.5955 95a -2.3608 3.34
85a -9.5415 95a -2.3608 4.01
87a -8.7723 95a -2.3608 5.96
87a -8.7723 96a -1.0168 25.6
87a -8.7723 100a 0.4343 2.34
88a -8.6585 95a -2.3608 2.37
88a -8.6585 96a -1.0168 19.42

40 singlet∆E (eV): 6.56Osc. strength : 2.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.8987 94a -3.2871 1.33
78a -10.6362 95a -2.3608 2.27
81a -9.9874 95a -2.3608 1.71
82a -9.9548 95a -2.3608 5.95
83a -9.8396 95a -2.3608 12.3
84a -9.5955 95a -2.3608 3.66
86a -9.0332 96a -1.0168 1.45
87a -8.7723 95a -2.3608 1.56
87a -8.7723 96a -1.0168 4.42
88a -8.6585 96a -1.0168 5.69

41 singlet∆E (eV): 6.58Osc. strength : 1.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.8987 94a -3.2871 2.5
82a -9.9548 95a -2.3608 1.14
83a -9.8396 95a -2.3608 3.98
84a -9.5955 95a -2.3608 2.75
87a -8.7723 96a -1.0168 4.44
88a -8.6585 96a -1.0168 3.28
91a -7.6347 98a -0.5072 14.41
91a -7.6347 99a -0.0491 31.81
92a -7.4756 98a -0.5072 2.86
92a -7.4756 99a -0.0491 14.14

42 singlet∆E (eV): 6.61Osc. strength : 5.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6088 94a -3.2871 2.65
77a -10.8987 94a -3.2871 52.18
79a -10.5325 94a -3.2871 3.61
85a -9.5415 95a -2.3608 1.02
87a -8.7723 96a -1.0168 1.23
89a -8.4712 96a -1.0168 2.69
93a -6.6511 101a 0.8053 19.15
93a -6.6511 103a 1.0853 6.42
93a -6.6511 104a 1.2429 2.37

43 singlet∆E (eV): 6.63Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.8987 94a -3.2871 9.6
78a -10.6362 94a -3.2871 2.04
82a -9.9548 95a -2.3608 5.61
83a -9.8396 95a -2.3608 6.42
89a -8.4712 96a -1.0168 17.29
90a -8.3889 96a -1.0168 2.5
92a -7.4756 99a -0.0491 2.69
93a -6.6511 101a 0.8053 32.28
93a -6.6511 102a 0.9412 2.53
93a -6.6511 103a 1.0853 3.45

44 singlet∆E (eV): 6.73Osc. strength : 1.41E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.5511 94a -3.2871 1.88
77a -10.8987 94a -3.2871 2.28
78a -10.6362 94a -3.2871 1.49
80a -10.2520 94a -3.2871 1.85
81a -9.9874 95a -2.3608 6.45
82a -9.9548 95a -2.3608 30.46
83a -9.8396 95a -2.3608 6.65
84a -9.5955 95a -2.3608 15.74
86a -9.0332 95a -2.3608 1.09
86a -9.0332 96a -1.0168 3.27

45 singlet∆E (eV): 6.79Osc. strength : 2.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.0332 97a -0.7680 1.76
87a -8.7723 96a -1.0168 1.84
88a -8.6585 96a -1.0168 1.55
88a -8.6585 97a -0.7680 3.08
88a -8.6585 99a -0.0491 2.04
90a -8.3889 97a -0.7680 55.62
91a -7.6347 98a -0.5072 1.1
93a -6.6511 102a 0.9412 13.2
93a -6.6511 103a 1.0853 9.7

46 singlet∆E (eV): 6.80Osc. strength : 6.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.8987 94a -3.2871 3.78
78a -10.6362 94a -3.2871 5.04
84a -9.5955 95a -2.3608 14.56
85a -9.5415 95a -2.3608 4.49
87a -8.7723 96a -1.0168 17.96
88a -8.6585 96a -1.0168 18.65
89a -8.4712 96a -1.0168 6.51
90a -8.3889 96a -1.0168 5.84
90a -8.3889 97a -0.7680 3.55
93a -6.6511 101a 0.8053 4.38

47 singlet∆E (eV): 6.81Osc. strength : 2.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.9548 95a -2.3608 5.13
84a -9.5955 95a -2.3608 8.43
85a -9.5415 95a -2.3608 3.17
88a -8.6585 96a -1.0168 1.29
90a -8.3889 97a -0.7680 7.36
93a -6.6511 101a 0.8053 7.78
93a -6.6511 102a 0.9412 45.75
93a -6.6511 103a 1.0853 1.09
93a -6.6511 104a 1.2429 1.47
93a -6.6511 105a 1.4708 3.63

48 singlet∆E (eV): 6.84Osc. strength : 2.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6088 94a -3.2871 3.12
75a -11.5511 94a -3.2871 5.69
80a -10.2520 95a -2.3608 1.14
81a -9.9874 95a -2.3608 7.82
82a -9.9548 95a -2.3608 5.49
84a -9.5955 95a -2.3608 1.29
85a -9.5415 95a -2.3608 2.36
86a -9.0332 96a -1.0168 1.93
87a -8.7723 96a -1.0168 3.68
88a -8.6585 96a -1.0168 3.6

49 singlet∆E (eV): 6.85Osc. strength : 3.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -11.6514 94a -3.2871 2.23
74a -11.6088 94a -3.2871 2.84
75a -11.5511 94a -3.2871 6.38
76a -11.3380 94a -3.2871 8.84
77a -10.8987 94a -3.2871 2.04
81a -9.9874 95a -2.3608 1.04
82a -9.9548 95a -2.3608 9.55
87a -8.7723 96a -1.0168 2
87a -8.7723 97a -0.7680 1.15
89a -8.4712 96a -1.0168 1.29

50 singlet∆E (eV): 6.87Osc. strength : 8.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.5511 94a -3.2871 10.94
76a -11.3380 94a -3.2871 24.94
76a -11.3380 95a -2.3608 1.11
79a -10.5325 94a -3.2871 2.42
79a -10.5325 95a -2.3608 1.28
81a -9.9874 95a -2.3608 10.36
82a -9.9548 95a -2.3608 1.37
84a -9.5955 95a -2.3608 1.5
86a -9.0332 96a -1.0168 2.05
87a -8.7723 96a -1.0168 1.5

51 singlet∆E (eV): 6.88Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.5511 94a -3.2871 1.12
81a -9.9874 95a -2.3608 41.17
82a -9.9548 95a -2.3608 20.23
87a -8.7723 97a -0.7680 1.14
88a -8.6585 97a -0.7680 1.29
89a -8.4712 97a -0.7680 23.27

52 singlet∆E (eV): 6.93Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6088 94a -3.2871 3.5
75a -11.5511 94a -3.2871 3.75
76a -11.3380 94a -3.2871 28.47
77a -10.8987 94a -3.2871 3.1
78a -10.6362 94a -3.2871 3.66
79a -10.5325 94a -3.2871 1.17
80a -10.2520 94a -3.2871 1.18
82a -9.9548 95a -2.3608 1.09
83a -9.8396 95a -2.3608 1.32
84a -9.5955 95a -2.3608 2.01

53 singlet∆E (eV): 6.94Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -11.6514 94a -3.2871 1.31
74a -11.6088 94a -3.2871 2.18
76a -11.3380 94a -3.2871 9.42
79a -10.5325 94a -3.2871 1.23
79a -10.5325 95a -2.3608 2.12
80a -10.2520 95a -2.3608 1.42
81a -9.9874 95a -2.3608 16.13
83a -9.8396 95a -2.3608 1.56
85a -9.5415 95a -2.3608 1.6
87a -8.7723 96a -1.0168 1.09

54 singlet∆E (eV): 7.01Osc. strength : 5.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6088 94a -3.2871 11.86
75a -11.5511 94a -3.2871 10.42
82a -9.9548 95a -2.3608 2.25
86a -9.0332 96a -1.0168 1.42
86a -9.0332 98a -0.5072 1.38
88a -8.6585 97a -0.7680 1.25
89a -8.4712 98a -0.5072 6.45
89a -8.4712 99a -0.0491 1.07
90a -8.3889 98a -0.5072 21.15
91a -7.6347 97a -0.7680 3.29

55 singlet∆E (eV): 7.05Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -10.2520 95a -2.3608 1.69
87a -8.7723 97a -0.7680 1.75
88a -8.6585 97a -0.7680 21.75
88a -8.6585 98a -0.5072 1.33
89a -8.4712 98a -0.5072 26.38
89a -8.4712 99a -0.0491 3.05
90a -8.3889 97a -0.7680 1.08
90a -8.3889 98a -0.5072 13.67
90a -8.3889 99a -0.0491 3.26
92a -7.4756 98a -0.5072 1.54

56 singlet∆E (eV): 7.06Osc. strength : 9.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6088 94a -3.2871 7.06
75a -11.5511 94a -3.2871 2.99
86a -9.0332 96a -1.0168 18.7
89a -8.4712 98a -0.5072 4.47
91a -7.6347 99a -0.0491 1.34
92a -7.4756 98a -0.5072 1.96
92a -7.4756 100a 0.4343 5.76
93a -6.6511 101a 0.8053 1.93
93a -6.6511 103a 1.0853 1.87
93a -6.6511 104a 1.2429 16.93

57 singlet∆E (eV): 7.07Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6088 94a -3.2871 3.98
75a -11.5511 94a -3.2871 7
77a -10.8987 94a -3.2871 1.61
80a -10.2520 95a -2.3608 8.36
86a -9.0332 96a -1.0168 17.17
88a -8.6585 97a -0.7680 2.63
89a -8.4712 98a -0.5072 1.01
90a -8.3889 98a -0.5072 11.65
93a -6.6511 101a 0.8053 1.55
93a -6.6511 104a 1.2429 7.2

58 singlet∆E (eV): 7.11Osc. strength : 1.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6088 94a -3.2871 8.05
75a -11.5511 94a -3.2871 2.68
76a -11.3380 94a -3.2871 1.53
77a -10.8987 95a -2.3608 2.71
78a -10.6362 95a -2.3608 1.23
79a -10.5325 95a -2.3608 5.74
80a -10.2520 95a -2.3608 28.83
83a -9.8396 95a -2.3608 1.71
86a -9.0332 96a -1.0168 2.91
87a -8.7723 97a -0.7680 1.09

59 singlet∆E (eV): 7.12Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.5511 94a -3.2871 2.23
78a -10.6362 95a -2.3608 1.73
79a -10.5325 95a -2.3608 3.53
80a -10.2520 95a -2.3608 19.79
86a -9.0332 96a -1.0168 2.05
87a -8.7723 97a -0.7680 4.8
87a -8.7723 99a -0.0491 6.09
88a -8.6585 97a -0.7680 15.2
89a -8.4712 99a -0.0491 1.47
90a -8.3889 98a -0.5072 17.69

60 singlet∆E (eV): 7.14Osc. strength : 9.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -11.6514 94a -3.2871 1.18
74a -11.6088 94a -3.2871 6.8
75a -11.5511 94a -3.2871 2.46
76a -11.3380 94a -3.2871 1.59
77a -10.8987 95a -2.3608 1.76
78a -10.6362 95a -2.3608 3.47
79a -10.5325 95a -2.3608 3.57
86a -9.0332 96a -1.0168 1.9
87a -8.7723 97a -0.7680 3.73
87a -8.7723 99a -0.0491 2.21

61 singlet∆E (eV): 7.17Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -11.6514 94a -3.2871 2.81
74a -11.6088 94a -3.2871 6.62
75a -11.5511 94a -3.2871 4.36
77a -10.8987 95a -2.3608 1.01
78a -10.6362 95a -2.3608 3.79
80a -10.2520 95a -2.3608 1.41
86a -9.0332 96a -1.0168 1.14
87a -8.7723 97a -0.7680 1.93
89a -8.4712 98a -0.5072 15.61
92a -7.4756 100a 0.4343 48.82

62 singlet∆E (eV): 7.18Osc. strength : 6.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6088 94a -3.2871 2.38
75a -11.5511 94a -3.2871 3.79
76a -11.3380 94a -3.2871 1.35
79a -10.5325 95a -2.3608 7.38
80a -10.2520 95a -2.3608 13.09
86a -9.0332 96a -1.0168 2.7
87a -8.7723 97a -0.7680 1.77
88a -8.6585 97a -0.7680 8.22
88a -8.6585 99a -0.0491 3.27
89a -8.4712 97a -0.7680 1.04

63 singlet∆E (eV): 7.23Osc. strength : 7.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -11.6514 94a -3.2871 3.73
74a -11.6088 94a -3.2871 8.27
75a -11.5511 94a -3.2871 3.83
76a -11.3380 94a -3.2871 1.19
76a -11.3380 95a -2.3608 3.86
79a -10.5325 95a -2.3608 30.76
87a -8.7723 97a -0.7680 17.32
87a -8.7723 99a -0.0491 1.09
88a -8.6585 99a -0.0491 3
89a -8.4712 98a -0.5072 5.97

64 singlet∆E (eV): 7.25Osc. strength : 8.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6088 94a -3.2871 6.59
75a -11.5511 94a -3.2871 7.21
76a -11.3380 95a -2.3608 1.72
79a -10.5325 95a -2.3608 17.02
80a -10.2520 95a -2.3608 7.14
87a -8.7723 97a -0.7680 34.72
88a -8.6585 99a -0.0491 4.48
89a -8.4712 99a -0.0491 1.3
90a -8.3889 98a -0.5072 1.47
91a -7.6347 100a 0.4343 1.25

65 singlet∆E (eV): 7.29Osc. strength : 1.21E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -11.6514 94a -3.2871 2.85
78a -10.6362 95a -2.3608 1.64
87a -8.7723 99a -0.0491 1.42
88a -8.6585 97a -0.7680 2.9
88a -8.6585 99a -0.0491 1.27
89a -8.4712 97a -0.7680 2.46
89a -8.4712 98a -0.5072 6.14
91a -7.6347 98a -0.5072 5.32
91a -7.6347 100a 0.4343 51.15
91a -7.6347 103a 1.0853 4.34

66 singlet∆E (eV): 7.31Osc. strength : 9.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7723 98a -0.5072 11.07
88a -8.6585 97a -0.7680 2.34
88a -8.6585 98a -0.5072 55.05
89a -8.4712 97a -0.7680 1.2
89a -8.4712 99a -0.0491 9.56
90a -8.3889 99a -0.0491 11.2

67 singlet∆E (eV): 7.32Osc. strength : 2.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6088 94a -3.2871 1.18
75a -11.5511 94a -3.2871 1.77
86a -9.0332 96a -1.0168 5.22
89a -8.4712 98a -0.5072 1.3
90a -8.3889 98a -0.5072 1.22
90a -8.3889 102a 0.9412 2.46
91a -7.6347 100a 0.4343 1.19
92a -7.4756 101a 0.8053 29.76
92a -7.4756 102a 0.9412 41.81

68 singlet∆E (eV): 7.39Osc. strength : 5.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6088 94a -3.2871 2.95
75a -11.5511 94a -3.2871 1.75
76a -11.3380 94a -3.2871 1.94
77a -10.8987 94a -3.2871 1.58
78a -10.6362 95a -2.3608 56.45
79a -10.5325 95a -2.3608 2.73
82a -9.9548 97a -0.7680 1.7
86a -9.0332 97a -0.7680 4.38
87a -8.7723 97a -0.7680 1.54
91a -7.6347 100a 0.4343 4.53

69 singlet∆E (eV): 7.42Osc. strength : 4.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.8987 95a -2.3608 1.37
78a -10.6362 95a -2.3608 1.51
82a -9.9548 97a -0.7680 1.21
86a -9.0332 97a -0.7680 4.81
89a -8.4712 99a -0.0491 1.08
91a -7.6347 98a -0.5072 1.01
91a -7.6347 100a 0.4343 2.69
92a -7.4756 101a 0.8053 2
93a -6.6511 106a 1.6364 3.37
93a -6.6511 107a 1.7709 63.81

70 singlet∆E (eV): 7.43Osc. strength : 6.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -11.6514 94a -3.2871 20.47
75a -11.5511 94a -3.2871 3.41
78a -10.6362 95a -2.3608 1.75
82a -9.9548 97a -0.7680 3.33
83a -9.8396 97a -0.7680 1.31
86a -9.0332 97a -0.7680 24.52
89a -8.4712 97a -0.7680 1.15
89a -8.4712 99a -0.0491 2.12
90a -8.3889 97a -0.7680 1.62
91a -7.6347 98a -0.5072 2.49

71 singlet∆E (eV): 7.46Osc. strength : 1.08E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -11.6514 94a -3.2871 10.01
78a -10.6362 95a -2.3608 5.25
82a -9.9548 97a -0.7680 2.64
83a -9.8396 97a -0.7680 1.74
86a -9.0332 97a -0.7680 36.07
88a -8.6585 99a -0.0491 1.96
89a -8.4712 98a -0.5072 2.58
91a -7.6347 97a -0.7680 1.18
91a -7.6347 98a -0.5072 3.5
91a -7.6347 99a -0.0491 3.2

72 singlet∆E (eV): 7.48Osc. strength : 4.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -11.6514 94a -3.2871 14.67
76a -11.3380 95a -2.3608 1.1
77a -10.8987 95a -2.3608 2.72
78a -10.6362 95a -2.3608 1.54
79a -10.5325 95a -2.3608 1.09
82a -9.9548 97a -0.7680 1.65
85a -9.5415 97a -0.7680 1.85
87a -8.7723 97a -0.7680 1.88
87a -8.7723 99a -0.0491 7.02
88a -8.6585 98a -0.5072 14.44

73 singlet∆E (eV): 7.50Osc. strength : 1.31E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -11.6514 94a -3.2871 8.64
75a -11.5511 94a -3.2871 1.08
76a -11.3380 95a -2.3608 1.49
77a -10.8987 95a -2.3608 1.16
86a -9.0332 97a -0.7680 1.04
87a -8.7723 97a -0.7680 3.2
87a -8.7723 98a -0.5072 14.85
88a -8.6585 97a -0.7680 2.24
88a -8.6585 99a -0.0491 8.97
89a -8.4712 97a -0.7680 1.13

74 singlet∆E (eV): 7.51Osc. strength : 3.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -11.6514 94a -3.2871 4.51
86a -9.0332 96a -1.0168 1.89
87a -8.7723 98a -0.5072 5.21
88a -8.6585 99a -0.0491 2.32
89a -8.4712 102a 0.9412 2.29
90a -8.3889 101a 0.8053 1.34
90a -8.3889 102a 0.9412 4.44
91a -7.6347 97a -0.7680 1.37
91a -7.6347 101a 0.8053 9.88
91a -7.6347 102a 0.9412 10.98

75 singlet∆E (eV): 7.55Osc. strength : 1.04E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.8987 95a -2.3608 4.67
80a -10.2520 97a -0.7680 2.95
81a -9.9874 97a -0.7680 6.96
82a -9.9548 97a -0.7680 6.37
83a -9.8396 97a -0.7680 2.24
84a -9.5955 97a -0.7680 3.3
85a -9.5415 96a -1.0168 1.41
85a -9.5415 97a -0.7680 7.88
86a -9.0332 97a -0.7680 4.27
87a -8.7723 97a -0.7680 1.77

76 singlet∆E (eV): 7.57Osc. strength : 2.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -11.6514 94a -3.2871 3.55
77a -10.8987 95a -2.3608 5.3
87a -8.7723 98a -0.5072 7.84
88a -8.6585 98a -0.5072 1.74
89a -8.4712 98a -0.5072 1.22
91a -7.6347 101a 0.8053 7.44
91a -7.6347 102a 0.9412 7.76
91a -7.6347 103a 1.0853 1.13
92a -7.4756 106a 1.6364 1.48
93a -6.6511 106a 1.6364 38.86

77 singlet∆E (eV): 7.59Osc. strength : 4.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.8987 95a -2.3608 9.13
80a -10.2520 97a -0.7680 2.95
81a -9.9874 97a -0.7680 6.41
82a -9.9548 97a -0.7680 8.45
83a -9.8396 97a -0.7680 1.78
84a -9.5955 97a -0.7680 2.46
85a -9.5415 97a -0.7680 6.52
86a -9.0332 98a -0.5072 3.02
87a -8.7723 97a -0.7680 1.31
87a -8.7723 98a -0.5072 3.07

78 singlet∆E (eV): 7.61Osc. strength : 2.37E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6088 94a -3.2871 1.44
76a -11.3380 95a -2.3608 10.07
77a -10.8987 95a -2.3608 25.01
78a -10.6362 95a -2.3608 3.78
82a -9.9548 97a -0.7680 1.91
87a -8.7723 98a -0.5072 2.32
88a -8.6585 97a -0.7680 1.07
88a -8.6585 98a -0.5072 1.22
89a -8.4712 98a -0.5072 2.08
89a -8.4712 99a -0.0491 1.62

79 singlet∆E (eV): 7.63Osc. strength : 5.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -12.2791 94a -3.2871 1.39
71a -12.0300 94a -3.2871 1.66
73a -11.6514 94a -3.2871 3.37
74a -11.6088 94a -3.2871 1.64
76a -11.3380 95a -2.3608 1.63
77a -10.8987 95a -2.3608 12.85
82a -9.9548 97a -0.7680 1.33
87a -8.7723 98a -0.5072 4.29
87a -8.7723 99a -0.0491 1.23
89a -8.4712 98a -0.5072 1.04

80 singlet∆E (eV): 7.67Osc. strength : 1.74E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -9.9874 97a -0.7680 1.44
82a -9.9548 97a -0.7680 8.52
87a -8.7723 96a -1.0168 1.21
87a -8.7723 97a -0.7680 2.04
87a -8.7723 98a -0.5072 16.1
88a -8.6585 98a -0.5072 7.24
89a -8.4712 97a -0.7680 1.14
89a -8.4712 98a -0.5072 2.63
90a -8.3889 98a -0.5072 1.35
90a -8.3889 99a -0.0491 1.14

81 singlet∆E (eV): 7.68Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -11.9653 94a -3.2871 1.08
78a -10.6362 98a -0.5072 1.32
82a -9.9548 97a -0.7680 2.6
82a -9.9548 98a -0.5072 14.82
83a -9.8396 98a -0.5072 4.64
86a -9.0332 98a -0.5072 52.49
89a -8.4712 99a -0.0491 2.94
90a -8.3889 98a -0.5072 1.19
90a -8.3889 99a -0.0491 1.36
92a -7.4756 102a 0.9412 1.41

82 singlet∆E (eV): 7.71Osc. strength : 6.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -12.4920 94a -3.2871 5.2
69a -12.2791 94a -3.2871 3.7
70a -12.1625 94a -3.2871 2.8
71a -12.0300 94a -3.2871 4.91
72a -11.9653 94a -3.2871 33.74
72a -11.9653 95a -2.3608 2.37
74a -11.6088 94a -3.2871 1.14
74a -11.6088 95a -2.3608 1.28
77a -10.8987 95a -2.3608 1.13
82a -9.9548 98a -0.5072 1.19

83 singlet∆E (eV): 7.72Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -12.2791 94a -3.2871 1.17
71a -12.0300 94a -3.2871 3.75
72a -11.9653 94a -3.2871 23.34
72a -11.9653 95a -2.3608 2.42
86a -9.0332 98a -0.5072 1.48
89a -8.4712 99a -0.0491 14.49
90a -8.3889 99a -0.0491 15
90a -8.3889 102a 0.9412 1.72
92a -7.4756 101a 0.8053 1.13
92a -7.4756 102a 0.9412 6.02

84 singlet∆E (eV): 7.76Osc. strength : 4.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.3380 95a -2.3608 2.76
77a -10.8987 95a -2.3608 2.74
79a -10.5325 95a -2.3608 1.25
82a -9.9548 97a -0.7680 2.62
84a -9.5955 96a -1.0168 2.44
85a -9.5415 96a -1.0168 20.96
87a -8.7723 97a -0.7680 2.51
87a -8.7723 98a -0.5072 7.55
87a -8.7723 99a -0.0491 14.44
88a -8.6585 98a -0.5072 1.79

85 singlet∆E (eV): 7.77Osc. strength : 5.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.3380 95a -2.3608 12.79
77a -10.8987 95a -2.3608 2.6
79a -10.5325 95a -2.3608 1.2
82a -9.9548 97a -0.7680 1.69
83a -9.8396 97a -0.7680 1.22
86a -9.0332 98a -0.5072 1.16
87a -8.7723 99a -0.0491 3.42
89a -8.4712 99a -0.0491 6.75
90a -8.3889 99a -0.0491 5.48
91a -7.6347 98a -0.5072 2.02

86 singlet∆E (eV): 7.79Osc. strength : 4.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -11.9653 94a -3.2871 2.82
77a -10.8987 95a -2.3608 3.12
83a -9.8396 96a -1.0168 1.01
84a -9.5955 96a -1.0168 2.87
85a -9.5415 96a -1.0168 45.36
87a -8.7723 97a -0.7680 1.2
87a -8.7723 99a -0.0491 8.73
88a -8.6585 99a -0.0491 4.08
89a -8.4712 99a -0.0491 1.72
90a -8.3889 99a -0.0491 2.29

87 singlet∆E (eV): 7.80Osc. strength : 1.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -12.4920 94a -3.2871 2.25
69a -12.2791 94a -3.2871 5.46
70a -12.1625 94a -3.2871 1.05
72a -11.9653 94a -3.2871 8.75
72a -11.9653 95a -2.3608 1.47
76a -11.3380 95a -2.3608 9.98
77a -10.8987 95a -2.3608 3.42
79a -10.5325 95a -2.3608 2.76
80a -10.2520 98a -0.5072 1.56
81a -9.9874 98a -0.5072 3.04

88 singlet∆E (eV): 7.82Osc. strength : 8.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -12.8163 94a -3.2871 1.38
75a -11.5511 95a -2.3608 3.11
76a -11.3380 95a -2.3608 15.69
77a -10.8987 95a -2.3608 3.32
79a -10.5325 95a -2.3608 2.68
83a -9.8396 96a -1.0168 1.06
85a -9.5415 96a -1.0168 2.27
89a -8.4712 99a -0.0491 1.52
89a -8.4712 102a 0.9412 1.95
90a -8.3889 101a 0.8053 1.03

89 singlet∆E (eV): 7.83Osc. strength : 1.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -12.2791 94a -3.2871 5.78
78a -10.6362 97a -0.7680 1.91
80a -10.2520 97a -0.7680 2.01
81a -9.9874 97a -0.7680 1.6
81a -9.9874 98a -0.5072 1.24
82a -9.9548 97a -0.7680 13.41
82a -9.9548 98a -0.5072 4.79
83a -9.8396 96a -1.0168 2.87
83a -9.8396 97a -0.7680 13.95
84a -9.5955 96a -1.0168 5.82

90 singlet∆E (eV): 7.83Osc. strength : 6.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -12.2791 94a -3.2871 5.7
80a -10.2520 97a -0.7680 1.09
80a -10.2520 98a -0.5072 3.91
81a -9.9874 98a -0.5072 9.29
82a -9.9548 97a -0.7680 10.93
82a -9.9548 98a -0.5072 13.5
82a -9.9548 99a -0.0491 1.81
83a -9.8396 97a -0.7680 8.46
83a -9.8396 98a -0.5072 2.01
84a -9.5955 98a -0.5072 4.06

91 singlet∆E (eV): 7.85Osc. strength : 2.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -12.2791 94a -3.2871 7.05
74a -11.6088 95a -2.3608 1.9
75a -11.5511 95a -2.3608 1.53
76a -11.3380 95a -2.3608 1.35
77a -10.8987 95a -2.3608 1.1
79a -10.5325 95a -2.3608 1.47
83a -9.8396 96a -1.0168 10.96
84a -9.5955 96a -1.0168 1.73
89a -8.4712 100a 0.4343 1.17
90a -8.3889 100a 0.4343 1.38

92 singlet∆E (eV): 7.87Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -12.2791 94a -3.2871 5.75
70a -12.1625 94a -3.2871 2.81
71a -12.0300 94a -3.2871 5.46
74a -11.6088 95a -2.3608 3.17
76a -11.3380 95a -2.3608 2.56
83a -9.8396 96a -1.0168 12.73
84a -9.5955 96a -1.0168 10.25
87a -8.7723 99a -0.0491 1.81
91a -7.6347 98a -0.5072 1.04
91a -7.6347 102a 0.9412 4.28

93 singlet∆E (eV): 7.87Osc. strength : 5.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -12.2791 94a -3.2871 2.15
71a -12.0300 94a -3.2871 1.43
74a -11.6088 95a -2.3608 1.2
76a -11.3380 95a -2.3608 3.87
77a -10.8987 95a -2.3608 1.04
81a -9.9874 98a -0.5072 1.41
82a -9.9548 98a -0.5072 6.78
83a -9.8396 96a -1.0168 2.26
83a -9.8396 97a -0.7680 1.24
84a -9.5955 96a -1.0168 1.07

94 singlet∆E (eV): 7.89Osc. strength : 3.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -12.4920 94a -3.2871 3.23
69a -12.2791 94a -3.2871 15.2
70a -12.1625 94a -3.2871 4.92
71a -12.0300 94a -3.2871 3.6
72a -11.9653 94a -3.2871 5.11
75a -11.5511 95a -2.3608 3.99
76a -11.3380 95a -2.3608 3.79
83a -9.8396 96a -1.0168 6.3
84a -9.5955 96a -1.0168 5.21
86a -9.0332 102a 0.9412 1.2

95 singlet∆E (eV): 7.90Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -12.0300 94a -3.2871 4.02
84a -9.5955 96a -1.0168 1.7
85a -9.5415 96a -1.0168 2.8
91a -7.6347 103a 1.0853 1.37
92a -7.4756 101a 0.8053 31.97
92a -7.4756 102a 0.9412 16.79
92a -7.4756 103a 1.0853 9.79
92a -7.4756 104a 1.2429 14.59
92a -7.4756 106a 1.6364 3.99
93a -6.6511 108a 2.1542 1.81

96 singlet∆E (eV): 7.92Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -12.2791 94a -3.2871 1.64
70a -12.1625 94a -3.2871 1.38
83a -9.8396 96a -1.0168 1.24
84a -9.5955 96a -1.0168 3.26
87a -8.7723 99a -0.0491 1.09
89a -8.4712 100a 0.4343 3.49
90a -8.3889 100a 0.4343 12.85
90a -8.3889 102a 0.9412 1.37
91a -7.6347 100a 0.4343 1.8
91a -7.6347 101a 0.8053 2.55

97 singlet∆E (eV): 7.95Osc. strength : 1.38E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -12.4920 94a -3.2871 1.78
71a -12.0300 94a -3.2871 11.39
73a -11.6514 94a -3.2871 2.76
75a -11.5511 95a -2.3608 1.81
84a -9.5955 96a -1.0168 16.73
89a -8.4712 100a 0.4343 3.1
90a -8.3889 100a 0.4343 5.87
91a -7.6347 97a -0.7680 1.14
91a -7.6347 101a 0.8053 3.61
91a -7.6347 103a 1.0853 2.42

98 singlet∆E (eV): 7.98Osc. strength : 3.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -12.7837 94a -3.2871 1.16
68a -12.4920 94a -3.2871 2.87
70a -12.1625 94a -3.2871 1.5
71a -12.0300 94a -3.2871 2.62
74a -11.6088 95a -2.3608 2.22
75a -11.5511 95a -2.3608 3.58
80a -10.2520 97a -0.7680 1.07
82a -9.9548 97a -0.7680 1.09
82a -9.9548 98a -0.5072 1.94
83a -9.8396 97a -0.7680 4.78

99 singlet∆E (eV): 8.00Osc. strength : 6.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -12.8163 94a -3.2871 1.7
68a -12.4920 94a -3.2871 4.81
71a -12.0300 94a -3.2871 18.21
72a -11.9653 94a -3.2871 1.04
75a -11.5511 95a -2.3608 9.2
82a -9.9548 98a -0.5072 1.75
83a -9.8396 96a -1.0168 9.03
83a -9.8396 97a -0.7680 1.39
84a -9.5955 96a -1.0168 19.59
85a -9.5415 96a -1.0168 3.84

100 singlet∆E (eV): 8.01Osc. strength : 5.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -12.4920 94a -3.2871 1.24
69a -12.2791 94a -3.2871 2.04
71a -12.0300 94a -3.2871 12.99
72a -11.9653 94a -3.2871 2.79
74a -11.6088 95a -2.3608 1.38
75a -11.5511 95a -2.3608 2.52
80a -10.2520 97a -0.7680 1.52
82a -9.9548 96a -1.0168 1.25
82a -9.9548 97a -0.7680 4.29
83a -9.8396 97a -0.7680 5.23

Final results

Total Energy -1294.98972768 Eh
Nuclear Repulsion 2453.52970171 Eh

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