GENERAL INFO

Title: /Conformers_of_2_and_3/Orca 3_Closed_2_UV
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321344
Program: Orca 5.0.3 - RELEASE
Author: Dietrich, Fabian
Formula: C21H14O7
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 H35 0.965276
O1 C2 1.343006
C2 C21 1.489764
C2 O3 1.198250
C4 C5 1.448547
C4 C25 1.496448
C4 C9 1.355799
C5 C6 1.336131
C5 H26 1.083977
C6 H27 1.083492
C6 C7 1.489877
C7 H28 1.107384
C7 C8 1.515542
C7 C18 1.546139
C8 C9 1.425860
C8 C10 1.361256
C9 H29 1.085278
C10 C11 1.417171
C10 H30 1.082119
C11 C14 1.348487
C11 C12 1.485299
C12 O13 1.371912
C12 O16 1.188880
O13 C15 1.396444
C14 C15 1.462624
C14 C18 1.489233
C15 O17 1.189847
C18 C19 1.507964
C18 H31 1.100786
C19 C24 1.385818
C19 C20 1.390949
C20 H32 1.083194
C20 C21 1.384249
C21 C22 1.397379
C22 C36 1.486935
C22 C23 1.386404
C23 C24 1.386316
C23 H33 1.081769
C24 H34 1.083869
C25 H42 1.091994
C25 H41 1.092477
C25 H40 1.089267
C36 O38 1.199822
C36 O37 1.341786
O37 H39 0.965112

Total SCF energy

Value Units
Total Energy -1334.27856548 Eh
Nuclear Repulsion 2514.09742600 Eh
Electronic Energy -3848.37599148 Eh
One Electron Energy -6817.71513358 Eh
Two Electron Energy 2969.33914210 Eh
Potential Energy -2662.94267012 Eh
Kinetic Energy 1328.66410464 Eh
Virial Ratio 2.00422564

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.65025 17.85264 -2.79761
y 5.86337 -5.61115 0.25222
z 17.16221 -15.19479 1.96742
μ [Debye] 8.71691

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 -49.034529 0.00 0 0.0000
1 singlet -48.930662 2.83 22796 438.678 3.10E-01 -1.38 -5.60E-02 1.59 2.11
2 singlet -48.903636 3.56 28727 348.102 2.02E-02 3.41E-01 -1.34E-02 -3.39E-01 4.82E-01
3 singlet -48.896549 3.75 30283 330.223 5.98E-02 -2.98E-01 -7.49E-01 1.48E-02 8.06E-01
4 singlet -48.889602 3.94 31808 314.394 3.06E-03 6.03E-02 -1.50E-01 -7.30E-02 1.78E-01
5 singlet -48.886874 4.02 32406 308.584 1.82E-02 3.45E-01 1.26E-01 -2.23E-01 4.30E-01
6 singlet -48.883776 4.10 33086 302.243 1.78E-02 -1.90E-01 -3.60E-01 1.03E-01 4.20E-01
7 singlet -48.874485 4.35 35125 284.697 1.84E-03 6.50E-02 -7.99E-02 -8.18E-02 1.31E-01
8 singlet -48.872589 4.41 35542 281.364 6.32E-03 -1.54E-01 1.53E-01 1.06E-01 2.42E-01
9 singlet -48.864999 4.61 37207 268.767 1.29E-01 1.58E-01 9.78E-01 4.06E-01 1.07
10 singlet -48.864529 4.63 37311 268.023 1.16E-02 -4.69E-02 -2.95E-01 -1.13E-01 3.20E-01
11 singlet -48.860916 4.72 38103 262.446 2.10E-02 6.26E-02 -3.40E-01 -2.48E-01 4.26E-01
12 singlet -48.856057 4.86 39170 255.300 1.54E-02 2.08E-01 2.87E-01 6.65E-02 3.60E-01
13 singlet -48.851812 4.97 40101 249.370 2.92E-02 -2.61E-01 4.14E-01 6.53E-03 4.90E-01
14 singlet -48.848150 5.07 40905 244.470 6.08E-03 1.29E-01 -1.78E-01 2.30E-02 2.21E-01
15 singlet -48.846864 5.11 41188 242.794 2.76E-04 -1.91E-02 -7.15E-03 4.23E-02 4.70E-02
16 singlet -48.840454 5.28 42594 234.775 1.27E-02 -9.13E-02 1.90E-01 2.32E-01 3.14E-01
17 singlet -48.835052 5.43 43780 228.417 5.08E-04 1.85E-02 3.45E-02 4.78E-02 6.18E-02
18 singlet -48.832891 5.49 44254 225.970 1.39E-02 5.32E-02 2.29E-01 2.20E-01 3.22E-01
19 singlet -48.832043 5.51 44440 225.023 5.13E-02 -4.00E-01 -4.57E-01 1.01E-01 6.16E-01
20 singlet -48.831463 5.53 44568 224.380 9.54E-02 -1.44E-01 -7.67E-01 -3.08E-01 8.39E-01
21 singlet -48.829751 5.57 44943 222.505 2.67E-02 1.32E-01 4.00E-01 1.33E-01 4.42E-01
22 singlet -48.828569 5.60 45203 221.228 3.88E-02 6.00E-02 4.50E-01 2.76E-01 5.31E-01
23 singlet -48.825403 5.69 45898 217.878 1.70E-01 -2.27E-01 8.29E-01 6.94E-01 1.10
24 singlet -48.820569 5.82 46959 212.956 2.89E-02 3.54E-01 1.76E-01 -2.15E-01 4.50E-01
25 singlet -48.818990 5.87 47305 211.396 3.41E-02 3.23E-01 -3.34E-01 1.45E-01 4.87E-01
26 singlet -48.817183 5.91 47702 209.638 3.05E-02 1.71E-01 -1.90E-01 -3.81E-01 4.59E-01
27 singlet -48.815856 5.95 47993 208.366 1.28E-03 8.62E-02 3.12E-02 -1.94E-02 9.37E-02
28 singlet -48.815656 5.96 48037 208.176 9.82E-03 -1.97E-01 8.29E-02 1.47E-01 2.59E-01
29 singlet -48.813582 6.01 48492 206.221 7.81E-02 -5.12E-01 3.86E-01 3.43E-01 7.28E-01
30 singlet -48.812671 6.04 48692 205.374 4.19E-02 3.69E-01 6.26E-02 -3.78E-01 5.32E-01
31 singlet -48.811359 6.07 48980 204.168 1.04E-02 1.96E-01 -6.27E-02 -1.67E-01 2.65E-01
32 singlet -48.810160 6.11 49243 203.076 4.64E-02 -4.74E-01 6.23E-02 2.84E-01 5.57E-01
33 singlet -48.808546 6.15 49597 201.626 3.34E-03 -6.52E-02 -1.21E-01 5.64E-02 1.48E-01
34 singlet -48.806838 6.20 49972 200.113 2.05E-01 8.02E-01 -2.51E-01 -8.01E-01 1.16
35 singlet -48.805685 6.23 50225 199.105 9.39E-02 4.38E-01 -5.62E-01 3.27E-01 7.84E-01
36 singlet -48.801119 6.35 51227 195.210 9.29E-04 -6.87E-02 2.98E-02 1.88E-02 7.73E-02
37 singlet -48.800566 6.37 51349 194.749 6.84E-02 -1.76E-01 6.20E-01 1.50E-01 6.62E-01
38 singlet -48.798341 6.43 51837 192.914 9.24E-02 6.23E-01 2.41E-02 -4.44E-01 7.66E-01
39 singlet -48.796414 6.48 52260 191.353 2.45E-02 -2.38E-01 1.79E-01 2.56E-01 3.92E-01
40 singlet -48.795488 6.50 52463 190.612 4.75E-02 3.56E-01 -3.14E-01 -2.69E-01 5.46E-01
41 singlet -48.794937 6.52 52584 190.173 1.02E-01 -4.31E-01 -4.42E-01 5.12E-01 8.02E-01
42 singlet -48.794289 6.54 52726 189.661 4.01E-02 1.91E-01 4.61E-01 -2.44E-02 5.00E-01
43 singlet -48.793394 6.56 52923 188.956 5.06E-03 1.66E-01 -4.13E-02 -4.51E-02 1.77E-01
44 singlet -48.790960 6.63 53457 187.068 1.47E-01 1.53E-01 -8.58E-01 3.83E-01 9.52E-01
45 singlet -48.789747 6.66 53723 186.141 3.91E-01 -8.23E-01 1.24 4.24E-01 1.54
46 singlet -48.787723 6.72 54167 184.615 8.34E-02 -6.74E-01 -1.90E-01 -1.28E-01 7.12E-01
47 singlet -48.787228 6.73 54276 184.245 3.28E-02 -3.68E-02 -3.39E-01 -2.87E-01 4.46E-01
48 singlet -48.785713 6.77 54609 183.123 6.47E-02 3.80E-01 -2.52E-01 -4.26E-01 6.24E-01
49 singlet -48.784891 6.79 54789 182.520 9.25E-02 -4.01E-01 -5.21E-01 -3.51E-01 7.45E-01
50 singlet -48.784179 6.81 54945 182.001 2.17E-02 2.92E-01 2.11E-01 4.95E-03 3.60E-01
51 singlet -48.782480 6.86 55318 180.774 3.09E-02 2.63E-01 -3.06E-01 1.44E-01 4.29E-01
52 singlet -48.781257 6.89 55587 179.901 1.42E-02 2.30E-01 -1.65E-01 6.32E-02 2.90E-01
53 singlet -48.780572 6.91 55737 179.416 4.83E-04 1.77E-02 -5.01E-02 5.00E-03 5.33E-02
54 singlet -48.778714 6.96 56145 178.113 1.09E-01 -4.97E-01 6.24E-01 6.39E-02 8.00E-01
55 singlet -48.778274 6.97 56241 177.808 2.77E-02 -3.89E-01 -1.38E-02 -1.03E-01 4.02E-01
56 singlet -48.777981 6.98 56306 177.604 6.25E-02 2.39E-01 -5.33E-01 -1.52E-01 6.04E-01
57 singlet -48.777552 6.99 56400 177.308 1.79E-02 1.50E-01 -2.48E-01 -1.41E-01 3.23E-01
58 singlet -48.776948 7.01 56532 176.892 3.39E-02 7.91E-02 3.43E-01 -2.70E-01 4.44E-01
59 singlet -48.776632 7.02 56602 176.675 3.31E-02 -1.30E-01 4.02E-01 -1.18E-01 4.39E-01
60 singlet -48.775241 7.06 56907 175.728 2.84E-02 6.67E-02 -1.11E-01 3.84E-01 4.05E-01
61 singlet -48.774263 7.08 57122 175.067 1.88E-02 1.95E-01 -2.44E-01 -1.02E-01 3.29E-01
62 singlet -48.774052 7.09 57168 174.925 5.35E-02 4.13E-02 -4.34E-01 -3.42E-01 5.55E-01
63 singlet -48.771946 7.15 57630 173.522 1.75E-02 1.00E-01 -2.68E-01 -1.35E-01 3.17E-01
64 singlet -48.771546 7.16 57718 173.259 1.53E-02 5.96E-02 -2.39E-01 1.62E-01 2.95E-01
65 singlet -48.771203 7.17 57793 173.033 2.72E-02 3.81E-02 -3.90E-01 -3.72E-02 3.93E-01
66 singlet -48.770715 7.18 57900 172.713 2.67E-02 3.43E-01 -1.80E-01 4.24E-02 3.90E-01
67 singlet -48.769200 7.22 58233 171.726 3.13E-02 -1.92E-01 -2.55E-01 -2.72E-01 4.20E-01
68 singlet -48.768717 7.23 58339 171.415 1.72E-02 2.98E-01 9.22E-02 -1.60E-03 3.12E-01
69 singlet -48.767913 7.25 58515 170.898 2.41E-02 1.39E-01 3.39E-01 3.80E-02 3.68E-01
70 singlet -48.767105 7.28 58692 170.381 2.52E-02 2.62E-01 2.11E-01 1.67E-01 3.76E-01
71 singlet -48.765759 7.31 58988 169.528 1.24E-02 6.08E-03 -2.60E-01 -3.74E-02 2.63E-01
72 singlet -48.765261 7.33 59097 169.215 1.09E-02 -6.70E-03 2.46E-01 2.47E-02 2.47E-01
73 singlet -48.763789 7.37 59420 168.295 2.48E-03 7.74E-02 -5.44E-02 -6.91E-02 1.17E-01
74 singlet -48.762091 7.41 59793 167.246 8.99E-04 -3.16E-02 -6.22E-02 8.81E-03 7.04E-02
75 singlet -48.761505 7.43 59922 166.886 1.11E-02 7.59E-02 4.25E-02 -2.31E-01 2.47E-01
76 singlet -48.760596 7.45 60121 166.333 6.30E-03 1.06E-02 -1.84E-01 -1.70E-02 1.85E-01
77 singlet -48.759396 7.49 60384 165.607 1.76E-01 4.87E-01 -4.03E-01 -7.48E-01 9.80E-01
78 singlet -48.758720 7.51 60533 165.201 6.17E-03 -1.59E-01 -6.98E-02 5.74E-02 1.83E-01
79 singlet -48.758085 7.52 60672 164.822 3.51E-02 3.27E-01 2.70E-01 -1.01E-01 4.36E-01
80 singlet -48.756942 7.55 60923 164.143 1.85E-02 5.79E-02 3.10E-01 -2.18E-02 3.16E-01
81 singlet -48.756773 7.56 60960 164.044 2.52E-02 2.14E-01 2.44E-01 -1.75E-01 3.69E-01
82 singlet -48.755191 7.60 61307 163.114 8.17E-02 -4.39E-01 3.96E-01 2.97E-01 6.62E-01
83 singlet -48.754776 7.61 61398 162.872 2.57E-02 2.26E-01 -1.31E-01 2.63E-01 3.71E-01
84 singlet -48.754285 7.63 61506 162.587 1.11E-02 -5.83E-02 1.94E-01 1.35E-01 2.44E-01
85 singlet -48.753084 7.66 61770 161.893 4.45E-02 -3.04E-01 -8.51E-03 3.79E-01 4.87E-01
86 singlet -48.752411 7.68 61918 161.507 6.64E-02 1.95E-01 -4.70E-01 -3.05E-01 5.94E-01
87 singlet -48.749802 7.75 62490 160.027 1.34E-01 -1.55E-01 5.18E-01 6.43E-01 8.40E-01
88 singlet -48.749741 7.75 62503 159.993 1.60E-02 -2.92E-02 6.50E-02 2.81E-01 2.90E-01
89 singlet -48.748714 7.78 62729 159.418 2.98E-02 -3.71E-01 -1.21E-01 -6.48E-02 3.96E-01
90 singlet -48.748071 7.79 62870 159.060 1.26E-02 -1.22E-01 -2.26E-01 1.61E-03 2.57E-01
91 singlet -48.747632 7.81 62966 158.817 1.03E-01 4.08E-01 -2.89E-01 -5.40E-01 7.37E-01
92 singlet -48.747486 7.81 62998 158.736 1.08E-02 1.51E-01 -1.77E-01 -4.40E-02 2.37E-01
93 singlet -48.745905 7.85 63345 157.866 2.01E-02 -2.39E-01 -1.30E-01 -1.74E-01 3.23E-01
94 singlet -48.745268 7.87 63485 157.519 1.63E-02 2.11E-01 1.59E-01 -1.19E-01 2.90E-01
95 singlet -48.744327 7.90 63692 157.008 1.35E-01 7.67E-01 3.26E-01 8.03E-02 8.37E-01
96 singlet -48.743509 7.92 63871 156.567 1.01E-02 1.82E-01 -2.19E-02 1.35E-01 2.28E-01
97 singlet -48.742975 7.93 63988 156.280 1.55E-02 2.72E-02 2.78E-01 -4.13E-02 2.82E-01
98 singlet -48.742564 7.94 64079 156.060 5.28E-03 -2.83E-02 -1.02E-01 1.25E-01 1.64E-01
99 singlet -48.742182 7.96 64162 155.856 4.90E-02 -4.61E-01 -1.47E-01 1.30E-01 5.01E-01
100 singlet -48.742063 7.96 64189 155.792 2.73E-02 -1.74E-01 -1.44E-01 -2.97E-01 3.74E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 2.83Osc. strength : 3.10E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.7099 98a -3.1894 1.23
97a -6.3769 98a -3.1894 92.64

2 singlet∆E (eV): 3.56Osc. strength : 2.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.4925 98a -3.1894 6.68
94a -8.2857 98a -3.1894 17.42
95a -7.9806 98a -3.1894 6.72
96a -7.7099 98a -3.1894 60.98
97a -6.3769 99a -1.9495 1.38

3 singlet∆E (eV): 3.75Osc. strength : 5.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.3364 98a -3.1894 5.32
94a -8.2857 98a -3.1894 6.28
97a -6.3769 99a -1.9495 83.59

4 singlet∆E (eV): 3.94Osc. strength : 3.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.4925 98a -3.1894 3.51
93a -8.3364 98a -3.1894 1.92
94a -8.2857 98a -3.1894 9.37
95a -7.9806 98a -3.1894 4.45
96a -7.7099 98a -3.1894 8.99
97a -6.3769 99a -1.9495 2.67
97a -6.3769 100a -1.7270 66.09

5 singlet∆E (eV): 4.02Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.4925 98a -3.1894 12.21
93a -8.3364 98a -3.1894 2.12
94a -8.2857 98a -3.1894 5.58
95a -7.9806 98a -3.1894 27.51
96a -7.7099 98a -3.1894 24.21
97a -6.3769 100a -1.7270 24.35

6 singlet∆E (eV): 4.10Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.4925 98a -3.1894 11.99
94a -8.2857 98a -3.1894 21.2
95a -7.9806 98a -3.1894 58.81
96a -7.7099 98a -3.1894 2.26
97a -6.3769 100a -1.7270 1.66

7 singlet∆E (eV): 4.35Osc. strength : 1.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.9606 98a -3.1894 83
90a -8.9606 99a -1.9495 3.1
90a -8.9606 100a -1.7270 2
91a -8.4925 98a -3.1894 2.51
93a -8.3364 98a -3.1894 1.77
94a -8.2857 98a -3.1894 2.49

8 singlet∆E (eV): 4.41Osc. strength : 6.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.3769 101a -1.2188 98.42

9 singlet∆E (eV): 4.61Osc. strength : 1.29E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4659 98a -3.1894 3.16
91a -8.4925 98a -3.1894 8.5
92a -8.4385 98a -3.1894 6.86
93a -8.3364 98a -3.1894 54.52
94a -8.2857 98a -3.1894 8.74
97a -6.3769 99a -1.9495 4.93
97a -6.3769 100a -1.7270 3.82
97a -6.3769 102a -0.1711 1.45

10 singlet∆E (eV): 4.63Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.9606 98a -3.1894 5.16
91a -8.4925 98a -3.1894 12.29
92a -8.4385 98a -3.1894 46.26
93a -8.3364 98a -3.1894 18.2
94a -8.2857 98a -3.1894 10.06

11 singlet∆E (eV): 4.72Osc. strength : 2.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.9606 98a -3.1894 1.87
91a -8.4925 98a -3.1894 32.62
92a -8.4385 98a -3.1894 40.27
93a -8.3364 98a -3.1894 6.53
94a -8.2857 98a -3.1894 13.21

12 singlet∆E (eV): 4.86Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.4925 98a -3.1894 1.67
91a -8.4925 99a -1.9495 4.29
91a -8.4925 100a -1.7270 6.18
92a -8.4385 99a -1.9495 1.38
92a -8.4385 100a -1.7270 1.9
92a -8.4385 103a 0.6149 1.03
93a -8.3364 99a -1.9495 3.24
93a -8.3364 100a -1.7270 3.93
94a -8.2857 99a -1.9495 6.97
94a -8.2857 100a -1.7270 10.17

13 singlet∆E (eV): 4.97Osc. strength : 2.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.4925 101a -1.2188 2.14
92a -8.4385 100a -1.7270 1.89
92a -8.4385 101a -1.2188 1.19
95a -7.9806 99a -1.9495 36.11
95a -7.9806 100a -1.7270 21.75
96a -7.7099 99a -1.9495 10.04
96a -7.7099 101a -1.2188 19.21

14 singlet∆E (eV): 5.07Osc. strength : 6.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.4925 99a -1.9495 1.95
91a -8.4925 100a -1.7270 2.92
92a -8.4385 99a -1.9495 20.2
92a -8.4385 100a -1.7270 24.04
92a -8.4385 105a 0.8841 1.23
93a -8.3364 99a -1.9495 8.02
93a -8.3364 100a -1.7270 8.96
94a -8.2857 99a -1.9495 1.58
94a -8.2857 101a -1.2188 1.18
94a -8.2857 103a 0.6149 1.05

15 singlet∆E (eV): 5.11Osc. strength : 2.76E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.4925 98a -3.1894 2.17
92a -8.4385 99a -1.9495 2.54
92a -8.4385 100a -1.7270 4.01
94a -8.2857 99a -1.9495 7.96
95a -7.9806 100a -1.7270 3.09
96a -7.7099 99a -1.9495 35.11
96a -7.7099 100a -1.7270 31.42
96a -7.7099 101a -1.2188 8.89

16 singlet∆E (eV): 5.28Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.5726 98a -3.1894 7.93
88a -9.4659 98a -3.1894 8.24
93a -8.3364 98a -3.1894 1.8
93a -8.3364 99a -1.9495 5.38
94a -8.2857 99a -1.9495 1.47
97a -6.3769 102a -0.1711 66.62

17 singlet∆E (eV): 5.43Osc. strength : 5.08E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.5726 98a -3.1894 1.67
88a -9.4659 98a -3.1894 2.22
91a -8.4925 99a -1.9495 6.78
92a -8.4385 99a -1.9495 3.12
93a -8.3364 99a -1.9495 1.05
94a -8.2857 99a -1.9495 4.99
94a -8.2857 100a -1.7270 3.39
95a -7.9806 99a -1.9495 34.92
95a -7.9806 100a -1.7270 27.3
96a -7.7099 99a -1.9495 5.97

18 singlet∆E (eV): 5.49Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.9228 98a -3.1894 19.9
86a -9.6512 98a -3.1894 1.36
88a -9.4659 98a -3.1894 3.76
90a -8.9606 99a -1.9495 1.25
90a -8.9606 100a -1.7270 1.28
91a -8.4925 99a -1.9495 3.98
91a -8.4925 100a -1.7270 1.92
93a -8.3364 99a -1.9495 1.92
94a -8.2857 99a -1.9495 30.85
95a -7.9806 99a -1.9495 7.58

19 singlet∆E (eV): 5.51Osc. strength : 5.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.3549 98a -3.1894 1.14
85a -9.9228 98a -3.1894 28.84
86a -9.6512 98a -3.1894 2.14
87a -9.5726 98a -3.1894 19.11
88a -9.4659 98a -3.1894 16.15
91a -8.4925 99a -1.9495 2.98
93a -8.3364 99a -1.9495 7.92
93a -8.3364 100a -1.7270 1.75
94a -8.2857 99a -1.9495 4.46
95a -7.9806 99a -1.9495 1.28

20 singlet∆E (eV): 5.53Osc. strength : 9.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.9228 98a -3.1894 5.49
87a -9.5726 98a -3.1894 2.61
88a -9.4659 98a -3.1894 5.54
89a -9.3198 98a -3.1894 2.5
92a -8.4385 99a -1.9495 2.18
92a -8.4385 101a -1.2188 2.56
93a -8.3364 99a -1.9495 12.27
94a -8.2857 99a -1.9495 6.74
94a -8.2857 100a -1.7270 12.58
95a -7.9806 99a -1.9495 1.57

21 singlet∆E (eV): 5.57Osc. strength : 2.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.9228 98a -3.1894 5.52
87a -9.5726 98a -3.1894 1.18
88a -9.4659 98a -3.1894 2.26
89a -9.3198 98a -3.1894 59.36
91a -8.4925 98a -3.1894 1.18
91a -8.4925 99a -1.9495 6.56
93a -8.3364 99a -1.9495 1.48
93a -8.3364 100a -1.7270 1.57
94a -8.2857 100a -1.7270 7.07
95a -7.9806 99a -1.9495 1.92

22 singlet∆E (eV): 5.60Osc. strength : 3.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.9228 98a -3.1894 10.31
86a -9.6512 98a -3.1894 3.34
88a -9.4659 98a -3.1894 12.83
89a -9.3198 98a -3.1894 33.6
91a -8.4925 99a -1.9495 11.97
91a -8.4925 100a -1.7270 1.5
93a -8.3364 99a -1.9495 4.64
93a -8.3364 100a -1.7270 1.7
94a -8.2857 99a -1.9495 2.19
94a -8.2857 100a -1.7270 5.82

23 singlet∆E (eV): 5.69Osc. strength : 1.70E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5668 98a -3.1894 1.28
84a -10.3549 98a -3.1894 3.83
85a -9.9228 98a -3.1894 8.24
87a -9.5726 98a -3.1894 53.79
88a -9.4659 98a -3.1894 14.84
91a -8.4925 99a -1.9495 1.05
93a -8.3364 98a -3.1894 2.58
94a -8.2857 100a -1.7270 1.48

24 singlet∆E (eV): 5.82Osc. strength : 2.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4659 98a -3.1894 2.97
90a -8.9606 99a -1.9495 1.2
92a -8.4385 99a -1.9495 3.01
92a -8.4385 100a -1.7270 6.34
92a -8.4385 101a -1.2188 2.91
93a -8.3364 99a -1.9495 16.7
93a -8.3364 100a -1.7270 27.73
94a -8.2857 99a -1.9495 7.01
94a -8.2857 100a -1.7270 21.73
97a -6.3769 102a -0.1711 1.39

25 singlet∆E (eV): 5.87Osc. strength : 3.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.4925 99a -1.9495 3.4
91a -8.4925 100a -1.7270 2.57
91a -8.4925 101a -1.2188 11.15
92a -8.4385 99a -1.9495 19.59
92a -8.4385 100a -1.7270 1.77
92a -8.4385 101a -1.2188 4.96
93a -8.3364 100a -1.7270 1.1
93a -8.3364 101a -1.2188 3.83
94a -8.2857 100a -1.7270 1.71
94a -8.2857 101a -1.2188 16.74

26 singlet∆E (eV): 5.91Osc. strength : 3.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.3549 98a -3.1894 1.01
85a -9.9228 98a -3.1894 1.32
87a -9.5726 98a -3.1894 1.32
88a -9.4659 98a -3.1894 1.36
90a -8.9606 99a -1.9495 10.52
91a -8.4925 99a -1.9495 7.17
91a -8.4925 100a -1.7270 29.43
92a -8.4385 99a -1.9495 3.27
92a -8.4385 101a -1.2188 16.97
93a -8.3364 99a -1.9495 7.95

27 singlet∆E (eV): 5.95Osc. strength : 1.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5668 98a -3.1894 2.17
85a -9.9228 98a -3.1894 6.64
86a -9.6512 98a -3.1894 87.61
89a -9.3198 98a -3.1894 1.16

28 singlet∆E (eV): 5.96Osc. strength : 9.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.9606 99a -1.9495 5.71
90a -8.9606 100a -1.7270 3.24
91a -8.4925 99a -1.9495 28.74
91a -8.4925 101a -1.2188 3.45
92a -8.4385 99a -1.9495 1.91
92a -8.4385 100a -1.7270 5.92
93a -8.3364 99a -1.9495 2.76
93a -8.3364 100a -1.7270 7.57
93a -8.3364 101a -1.2188 2.85
94a -8.2857 99a -1.9495 10.09

29 singlet∆E (eV): 6.01Osc. strength : 7.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.3549 98a -3.1894 10.65
85a -9.9228 98a -3.1894 1.95
88a -9.4659 98a -3.1894 2.02
90a -8.9606 99a -1.9495 5.19
90a -8.9606 100a -1.7270 1.15
91a -8.4925 99a -1.9495 1.08
91a -8.4925 101a -1.2188 4.23
92a -8.4385 101a -1.2188 10.37
93a -8.3364 99a -1.9495 3.21
93a -8.3364 100a -1.7270 15.78

30 singlet∆E (eV): 6.04Osc. strength : 4.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.3549 98a -3.1894 12.12
88a -9.4659 98a -3.1894 1.12
90a -8.9606 99a -1.9495 1.89
91a -8.4925 100a -1.7270 9.36
91a -8.4925 101a -1.2188 3.1
92a -8.4385 99a -1.9495 6.15
92a -8.4385 100a -1.7270 6.17
92a -8.4385 101a -1.2188 7.88
93a -8.3364 99a -1.9495 3.37
93a -8.3364 100a -1.7270 7.56

31 singlet∆E (eV): 6.07Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.3549 98a -3.1894 7.97
90a -8.9606 99a -1.9495 5.87
90a -8.9606 100a -1.7270 1.44
91a -8.4925 100a -1.7270 1.65
92a -8.4385 99a -1.9495 27.05
92a -8.4385 100a -1.7270 30.98
93a -8.3364 99a -1.9495 2.21
94a -8.2857 100a -1.7270 1.95
94a -8.2857 101a -1.2188 2.95
97a -6.3769 104a 0.7217 8.73

32 singlet∆E (eV): 6.11Osc. strength : 4.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5668 98a -3.1894 19.67
84a -10.3549 98a -3.1894 11.28
86a -9.6512 98a -3.1894 1.89
90a -8.9606 98a -3.1894 1.51
90a -8.9606 99a -1.9495 17.18
90a -8.9606 100a -1.7270 5.57
91a -8.4925 99a -1.9495 3.17
91a -8.4925 100a -1.7270 5.75
93a -8.3364 99a -1.9495 5.51
93a -8.3364 100a -1.7270 4.12

33 singlet∆E (eV): 6.15Osc. strength : 3.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5668 98a -3.1894 14.89
84a -10.3549 98a -3.1894 13.73
90a -8.9606 99a -1.9495 17.96
90a -8.9606 100a -1.7270 4.91
91a -8.4925 99a -1.9495 3.22
91a -8.4925 100a -1.7270 15.93
93a -8.3364 99a -1.9495 1.04
97a -6.3769 104a 0.7217 16.36

34 singlet∆E (eV): 6.20Osc. strength : 2.05E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5668 98a -3.1894 7.52
85a -9.9228 98a -3.1894 1.85
87a -9.5726 99a -1.9495 1.5
88a -9.4659 98a -3.1894 8.61
91a -8.4925 99a -1.9495 1.97
91a -8.4925 100a -1.7270 4.13
92a -8.4385 99a -1.9495 2.74
92a -8.4385 100a -1.7270 2.34
93a -8.3364 99a -1.9495 1.62
93a -8.3364 100a -1.7270 2.99

35 singlet∆E (eV): 6.23Osc. strength : 9.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.9606 101a -1.2188 2.35
91a -8.4925 100a -1.7270 3.54
91a -8.4925 101a -1.2188 5.98
92a -8.4385 100a -1.7270 5.14
92a -8.4385 101a -1.2188 5.63
93a -8.3364 101a -1.2188 8.08
94a -8.2857 101a -1.2188 33.36
95a -7.9806 99a -1.9495 1.47
95a -7.9806 100a -1.7270 3.35
95a -7.9806 101a -1.2188 2.98

36 singlet∆E (eV): 6.35Osc. strength : 9.29E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5668 98a -3.1894 5.92
84a -10.3549 98a -3.1894 3.15
92a -8.4385 101a -1.2188 4.74
93a -8.3364 101a -1.2188 29.35
94a -8.2857 101a -1.2188 12.21
97a -6.3769 103a 0.6149 21.3
97a -6.3769 104a 0.7217 1.51
97a -6.3769 105a 0.8841 3.18
97a -6.3769 106a 0.9988 5.63
97a -6.3769 107a 1.0541 3.06

37 singlet∆E (eV): 6.37Osc. strength : 6.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5668 98a -3.1894 17.87
84a -10.3549 98a -3.1894 9.72
85a -9.9228 99a -1.9495 1.24
87a -9.5726 98a -3.1894 1.63
92a -8.4385 101a -1.2188 6
93a -8.3364 101a -1.2188 26.58
94a -8.2857 101a -1.2188 5.54
97a -6.3769 103a 0.6149 6.87
97a -6.3769 105a 0.8841 1.39
97a -6.3769 106a 0.9988 9.52

38 singlet∆E (eV): 6.43Osc. strength : 9.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5668 98a -3.1894 5.5
84a -10.3549 98a -3.1894 3.5
87a -9.5726 99a -1.9495 1.65
88a -9.4659 98a -3.1894 2.9
90a -8.9606 99a -1.9495 1.53
90a -8.9606 100a -1.7270 6.38
91a -8.4925 101a -1.2188 2.78
93a -8.3364 99a -1.9495 1.43
93a -8.3364 101a -1.2188 4.29
97a -6.3769 102a -0.1711 1.82

39 singlet∆E (eV): 6.48Osc. strength : 2.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.8291 98a -3.1894 1.66
82a -10.6669 98a -3.1894 1.42
85a -9.9228 99a -1.9495 2.38
90a -8.9606 99a -1.9495 17.27
90a -8.9606 100a -1.7270 53.76
91a -8.4925 99a -1.9495 2.38
91a -8.4925 100a -1.7270 1.27
95a -7.9806 101a -1.2188 1
97a -6.3769 103a 0.6149 3.28
97a -6.3769 106a 0.9988 4.09

40 singlet∆E (eV): 6.50Osc. strength : 4.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.5726 99a -1.9495 1.14
88a -9.4659 99a -1.9495 2.47
97a -6.3769 103a 0.6149 9.58
97a -6.3769 105a 0.8841 46.86
97a -6.3769 106a 0.9988 12.86
97a -6.3769 107a 1.0541 10.27
97a -6.3769 108a 1.1801 4.86
97a -6.3769 109a 1.3417 2.47
97a -6.3769 111a 1.6467 1.08

41 singlet∆E (eV): 6.52Osc. strength : 1.02E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -11.2497 98a -3.1894 1.56
81a -10.8291 98a -3.1894 3.79
82a -10.6669 98a -3.1894 4.46
83a -10.5668 98a -3.1894 5.11
84a -10.3549 98a -3.1894 3.29
85a -9.9228 99a -1.9495 1.45
97a -6.3769 102a -0.1711 1.02
97a -6.3769 103a 0.6149 1.28
97a -6.3769 104a 0.7217 2.54
97a -6.3769 105a 0.8841 19.57

42 singlet∆E (eV): 6.54Osc. strength : 4.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.8291 98a -3.1894 1.1
82a -10.6669 98a -3.1894 1.26
89a -9.3198 99a -1.9495 33.85
89a -9.3198 100a -1.7270 20.83
90a -8.9606 100a -1.7270 1.54
91a -8.4925 101a -1.2188 6.33
92a -8.4385 101a -1.2188 8.68
94a -8.2857 101a -1.2188 3.92
95a -7.9806 101a -1.2188 7.46
97a -6.3769 103a 0.6149 2.54

43 singlet∆E (eV): 6.56Osc. strength : 5.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.8028 98a -3.1894 1.51
79a -11.2497 98a -3.1894 5.77
81a -10.8291 98a -3.1894 21.74
82a -10.6669 98a -3.1894 22.92
83a -10.5668 98a -3.1894 2.28
84a -10.3549 98a -3.1894 2.9
84a -10.3549 99a -1.9495 1.01
85a -9.9228 99a -1.9495 7.66
85a -9.9228 100a -1.7270 2.39
88a -9.4659 99a -1.9495 6.26

44 singlet∆E (eV): 6.63Osc. strength : 1.47E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.6669 98a -3.1894 2.2
89a -9.3198 99a -1.9495 1.11
90a -8.9606 100a -1.7270 1.06
91a -8.4925 101a -1.2188 18.12
92a -8.4385 100a -1.7270 1.4
92a -8.4385 101a -1.2188 1.42
95a -7.9806 100a -1.7270 1.97
95a -7.9806 105a 0.8841 1.41
96a -7.7099 101a -1.2188 2.15
96a -7.7099 103a 0.6149 2.45

45 singlet∆E (eV): 6.66Osc. strength : 3.91E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.8291 98a -3.1894 1.61
82a -10.6669 98a -3.1894 1.66
83a -10.5668 98a -3.1894 2.45
87a -9.5726 99a -1.9495 1.14
88a -9.4659 99a -1.9495 1.75
89a -9.3198 99a -1.9495 4.21
89a -9.3198 100a -1.7270 1.34
91a -8.4925 100a -1.7270 1.44
91a -8.4925 101a -1.2188 10.41
92a -8.4385 101a -1.2188 6.93

46 singlet∆E (eV): 6.72Osc. strength : 8.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.1764 98a -3.1894 1.14
81a -10.8291 98a -3.1894 1.15
82a -10.6669 98a -3.1894 14.81
87a -9.5726 99a -1.9495 1.99
88a -9.4659 99a -1.9495 7.96
89a -9.3198 99a -1.9495 8.14
89a -9.3198 100a -1.7270 1.03
91a -8.4925 101a -1.2188 10.18
94a -8.2857 101a -1.2188 2.56
95a -7.9806 101a -1.2188 2.89

47 singlet∆E (eV): 6.73Osc. strength : 3.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -11.4464 98a -3.1894 3.82
80a -11.1764 98a -3.1894 5.03
81a -10.8291 98a -3.1894 7.93
82a -10.6669 98a -3.1894 33.37
84a -10.3549 99a -1.9495 1.69
85a -9.9228 99a -1.9495 5.23
88a -9.4659 99a -1.9495 4.28
89a -9.3198 99a -1.9495 4.28
92a -8.4385 101a -1.2188 1.71
94a -8.2857 101a -1.2188 1.69

48 singlet∆E (eV): 6.77Osc. strength : 6.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -11.4464 98a -3.1894 1.63
80a -11.1764 98a -3.1894 1.74
81a -10.8291 98a -3.1894 13.05
82a -10.6669 98a -3.1894 3.76
87a -9.5726 99a -1.9495 13.75
87a -9.5726 100a -1.7270 1.45
88a -9.4659 99a -1.9495 13.18
94a -8.2857 102a -0.1711 1.95
96a -7.7099 102a -0.1711 15.28
97a -6.3769 105a 0.8841 2.25

49 singlet∆E (eV): 6.79Osc. strength : 9.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.8291 98a -3.1894 3.27
87a -9.5726 99a -1.9495 5.94
88a -9.4659 99a -1.9495 1.97
89a -9.3198 99a -1.9495 6.34
89a -9.3198 100a -1.7270 2.79
91a -8.4925 101a -1.2188 2.8
92a -8.4385 101a -1.2188 2.94
94a -8.2857 101a -1.2188 1.72
94a -8.2857 102a -0.1711 1.71
95a -7.9806 101a -1.2188 10.33

50 singlet∆E (eV): 6.81Osc. strength : 2.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.8028 98a -3.1894 1.52
77a -11.6367 98a -3.1894 8.04
78a -11.4464 98a -3.1894 5.42
79a -11.2497 98a -3.1894 25.87
80a -11.1764 98a -3.1894 23.59
81a -10.8291 98a -3.1894 5.18
82a -10.6669 98a -3.1894 5.52
85a -9.9228 99a -1.9495 2.29
86a -9.6512 99a -1.9495 2.23
90a -8.9606 100a -1.7270 1.09

51 singlet∆E (eV): 6.86Osc. strength : 3.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -11.4464 98a -3.1894 1.6
80a -11.1764 98a -3.1894 2.65
81a -10.8291 98a -3.1894 7
85a -9.9228 99a -1.9495 8.16
86a -9.6512 99a -1.9495 34.2
86a -9.6512 100a -1.7270 17.14
87a -9.5726 99a -1.9495 2.85
91a -8.4925 101a -1.2188 1.02
97a -6.3769 107a 1.0541 1.1
97a -6.3769 108a 1.1801 2.88

52 singlet∆E (eV): 6.89Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -11.2497 98a -3.1894 1.16
81a -10.8291 98a -3.1894 15.32
85a -9.9228 99a -1.9495 27.56
85a -9.9228 100a -1.7270 4.95
86a -9.6512 99a -1.9495 10.78
86a -9.6512 100a -1.7270 15.92
97a -6.3769 107a 1.0541 3.51
97a -6.3769 108a 1.1801 2.4
97a -6.3769 110a 1.4710 1.69

53 singlet∆E (eV): 6.91Osc. strength : 4.83E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.6669 98a -3.1894 1.32
83a -10.5668 98a -3.1894 1.01
85a -9.9228 99a -1.9495 3.89
85a -9.9228 100a -1.7270 2.2
86a -9.6512 99a -1.9495 2.06
87a -9.5726 99a -1.9495 2.68
88a -9.4659 99a -1.9495 21.42
88a -9.4659 100a -1.7270 1.46
93a -8.3364 102a -0.1711 1.69
94a -8.2857 102a -0.1711 1.11

54 singlet∆E (eV): 6.96Osc. strength : 1.09E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4659 99a -1.9495 1.39
89a -9.3198 99a -1.9495 8.48
89a -9.3198 100a -1.7270 13.84
90a -8.9606 101a -1.2188 4.48
91a -8.4925 101a -1.2188 2.57
92a -8.4385 103a 0.6149 8.78
92a -8.4385 105a 0.8841 5.07
95a -7.9806 100a -1.7270 2.05
95a -7.9806 102a -0.1711 6.25
95a -7.9806 103a 0.6149 14.51

55 singlet∆E (eV): 6.97Osc. strength : 2.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.6512 99a -1.9495 1.4
87a -9.5726 99a -1.9495 23.96
88a -9.4659 99a -1.9495 13.03
88a -9.4659 100a -1.7270 3.59
90a -8.9606 101a -1.2188 23.13
96a -7.7099 103a 0.6149 3.03
97a -6.3769 107a 1.0541 1.51
97a -6.3769 108a 1.1801 2.98
97a -6.3769 110a 1.4710 4.83
97a -6.3769 111a 1.6467 10.02

56 singlet∆E (eV): 6.98Osc. strength : 6.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4659 100a -1.7270 1.43
89a -9.3198 99a -1.9495 23.56
89a -9.3198 100a -1.7270 43.24
90a -8.9606 101a -1.2188 2.77
95a -7.9806 102a -0.1711 5.58
95a -7.9806 103a 0.6149 2.63
96a -7.7099 103a 0.6149 5.3

57 singlet∆E (eV): 6.99Osc. strength : 1.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4659 99a -1.9495 8.1
88a -9.4659 100a -1.7270 6.5
90a -8.9606 101a -1.2188 13.65
93a -8.3364 102a -0.1711 2.8
96a -7.7099 103a 0.6149 2.06
97a -6.3769 105a 0.8841 1.66
97a -6.3769 107a 1.0541 2.87
97a -6.3769 108a 1.1801 6.18
97a -6.3769 109a 1.3417 17.23
97a -6.3769 110a 1.4710 6.6

58 singlet∆E (eV): 7.01Osc. strength : 3.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.8291 98a -3.1894 1.1
85a -9.9228 99a -1.9495 1.55
87a -9.5726 99a -1.9495 16.82
87a -9.5726 100a -1.7270 2.41
88a -9.4659 100a -1.7270 1.05
90a -8.9606 101a -1.2188 40.26
92a -8.4385 103a 0.6149 1.33
95a -7.9806 103a 0.6149 2.13
97a -6.3769 107a 1.0541 3.76
97a -6.3769 108a 1.1801 4.16

59 singlet∆E (eV): 7.02Osc. strength : 3.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -11.2497 98a -3.1894 1.58
80a -11.1764 98a -3.1894 1.92
84a -10.3549 99a -1.9495 2
85a -9.9228 99a -1.9495 1.58
85a -9.9228 100a -1.7270 1.01
87a -9.5726 99a -1.9495 1
87a -9.5726 100a -1.7270 1.9
88a -9.4659 100a -1.7270 10.71
91a -8.4925 103a 0.6149 1.64
92a -8.4385 101a -1.2188 1.1

60 singlet∆E (eV): 7.06Osc. strength : 2.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -11.2497 98a -3.1894 1.54
80a -11.1764 98a -3.1894 1.59
81a -10.8291 98a -3.1894 1.16
88a -9.4659 99a -1.9495 1.07
88a -9.4659 100a -1.7270 11.27
89a -9.3198 100a -1.7270 3.05
90a -8.9606 101a -1.2188 1.67
92a -8.4385 103a 0.6149 4.2
93a -8.3364 103a 0.6149 3.09
94a -8.2857 103a 0.6149 1.62

61 singlet∆E (eV): 7.08Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -12.1078 98a -3.1894 1.35
78a -11.4464 98a -3.1894 2.84
79a -11.2497 98a -3.1894 37.88
80a -11.1764 98a -3.1894 19.1
81a -10.8291 98a -3.1894 4.91
83a -10.5668 98a -3.1894 1.04
83a -10.5668 99a -1.9495 1.06
84a -10.3549 99a -1.9495 1.33
85a -9.9228 99a -1.9495 2.75
88a -9.4659 100a -1.7270 4.37

62 singlet∆E (eV): 7.09Osc. strength : 5.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -11.2497 98a -3.1894 2.25
87a -9.5726 99a -1.9495 11.61
87a -9.5726 100a -1.7270 10.27
88a -9.4659 100a -1.7270 26.6
92a -8.4385 103a 0.6149 2.09
93a -8.3364 102a -0.1711 1.45
93a -8.3364 103a 0.6149 1.41
95a -7.9806 102a -0.1711 4.5
95a -7.9806 103a 0.6149 1.46
96a -7.7099 103a 0.6149 1.36

63 singlet∆E (eV): 7.15Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.5726 100a -1.7270 2.21
95a -7.9806 102a -0.1711 15.66
96a -7.7099 102a -0.1711 1.22
97a -6.3769 107a 1.0541 1.26
97a -6.3769 108a 1.1801 13.38
97a -6.3769 110a 1.4710 8.33
97a -6.3769 111a 1.6467 2.1
97a -6.3769 112a 1.7095 42.69

64 singlet∆E (eV): 7.16Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -11.2497 98a -3.1894 1.22
80a -11.1764 98a -3.1894 1.15
87a -9.5726 100a -1.7270 17.97
89a -9.3198 101a -1.2188 11.11
91a -8.4925 102a -0.1711 1.93
92a -8.4385 102a -0.1711 1.11
92a -8.4385 103a 0.6149 2.3
94a -8.2857 102a -0.1711 2.17
95a -7.9806 102a -0.1711 26.92
95a -7.9806 103a 0.6149 1.21

65 singlet∆E (eV): 7.17Osc. strength : 2.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.5726 100a -1.7270 7.62
89a -9.3198 101a -1.2188 68.43
94a -8.2857 102a -0.1711 2.02
97a -6.3769 108a 1.1801 1.88
97a -6.3769 113a 1.8958 5.24

66 singlet∆E (eV): 7.18Osc. strength : 2.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.6367 98a -3.1894 2.6
80a -11.1764 98a -3.1894 1.19
83a -10.5668 99a -1.9495 1.5
85a -9.9228 99a -1.9495 1.42
85a -9.9228 100a -1.7270 2.85
87a -9.5726 100a -1.7270 8.08
88a -9.4659 100a -1.7270 3.18
89a -9.3198 101a -1.2188 9.13
93a -8.3364 102a -0.1711 5.26
94a -8.2857 102a -0.1711 9.35

67 singlet∆E (eV): 7.22Osc. strength : 3.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.6367 98a -3.1894 3.88
78a -11.4464 98a -3.1894 1.56
79a -11.2497 98a -3.1894 1.73
81a -10.8291 98a -3.1894 1.22
82a -10.6669 99a -1.9495 1.46
82a -10.6669 100a -1.7270 2.93
83a -10.5668 99a -1.9495 2.73
84a -10.3549 99a -1.9495 3.17
85a -9.9228 99a -1.9495 5.86
85a -9.9228 100a -1.7270 4.33

68 singlet∆E (eV): 7.23Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -12.1078 98a -3.1894 1.04
77a -11.6367 98a -3.1894 15.27
78a -11.4464 98a -3.1894 3.32
80a -11.1764 98a -3.1894 15.11
87a -9.5726 100a -1.7270 3.13
91a -8.4925 102a -0.1711 3.03
94a -8.2857 102a -0.1711 14.6
94a -8.2857 104a 0.7217 2.44
94a -8.2857 106a 0.9988 2.04
94a -8.2857 107a 1.0541 1.33

69 singlet∆E (eV): 7.25Osc. strength : 2.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.6367 98a -3.1894 2.77
79a -11.2497 98a -3.1894 2.1
81a -10.8291 99a -1.9495 1.38
81a -10.8291 100a -1.7270 1.46
82a -10.6669 99a -1.9495 7.49
82a -10.6669 100a -1.7270 6.84
84a -10.3549 100a -1.7270 1.94
85a -9.9228 99a -1.9495 5.98
85a -9.9228 100a -1.7270 30.02
86a -9.6512 99a -1.9495 7.7

70 singlet∆E (eV): 7.28Osc. strength : 2.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.6367 98a -3.1894 1.55
82a -10.6669 99a -1.9495 1.26
82a -10.6669 100a -1.7270 1.1
83a -10.5668 99a -1.9495 1.19
85a -9.9228 100a -1.7270 1.37
86a -9.6512 99a -1.9495 1.74
86a -9.6512 100a -1.7270 1.36
87a -9.5726 99a -1.9495 1.18
87a -9.5726 100a -1.7270 5.99
91a -8.4925 102a -0.1711 6.29

71 singlet∆E (eV): 7.31Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.1764 98a -3.1894 1.86
83a -10.5668 99a -1.9495 4.12
84a -10.3549 99a -1.9495 8.56
84a -10.3549 100a -1.7270 1.35
85a -9.9228 100a -1.7270 2.76
86a -9.6512 99a -1.9495 8.46
86a -9.6512 100a -1.7270 13.09
87a -9.5726 100a -1.7270 1.27
93a -8.3364 102a -0.1711 8.7
94a -8.2857 102a -0.1711 1.57

72 singlet∆E (eV): 7.33Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.6669 99a -1.9495 1.08
83a -10.5668 99a -1.9495 4.07
84a -10.3549 99a -1.9495 2.91
85a -9.9228 100a -1.7270 3.47
86a -9.6512 99a -1.9495 8.58
86a -9.6512 100a -1.7270 16.6
91a -8.4925 102a -0.1711 11.67
93a -8.3364 102a -0.1711 10.31
94a -8.2857 102a -0.1711 4.85
97a -6.3769 108a 1.1801 1.34

73 singlet∆E (eV): 7.37Osc. strength : 2.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -11.2497 98a -3.1894 1.24
80a -11.1764 98a -3.1894 3.73
83a -10.5668 99a -1.9495 8.63
83a -10.5668 100a -1.7270 2.18
84a -10.3549 99a -1.9495 21.61
84a -10.3549 100a -1.7270 4.52
85a -9.9228 100a -1.7270 3.4
86a -9.6512 99a -1.9495 14.17
86a -9.6512 100a -1.7270 18.83
90a -8.9606 102a -0.1711 1.1

74 singlet∆E (eV): 7.41Osc. strength : 8.99E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.8028 98a -3.1894 7.02
77a -11.6367 98a -3.1894 4.73
78a -11.4464 98a -3.1894 17.37
80a -11.1764 98a -3.1894 6.37
82a -10.6669 99a -1.9495 2.27
84a -10.3549 99a -1.9495 3.34
86a -9.6512 101a -1.2188 10.36
90a -8.9606 102a -0.1711 2.5
94a -8.2857 104a 0.7217 2.4
94a -8.2857 106a 0.9988 1.87

75 singlet∆E (eV): 7.43Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -11.4464 98a -3.1894 2.44
82a -10.6669 101a -1.2188 2.28
86a -9.6512 101a -1.2188 71.1
88a -9.4659 101a -1.2188 3.39
90a -8.9606 101a -1.2188 1.33
96a -7.7099 104a 0.7217 2.89

76 singlet∆E (eV): 7.45Osc. strength : 6.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -11.4464 98a -3.1894 1.99
81a -10.8291 99a -1.9495 1.81
81a -10.8291 100a -1.7270 1.13
82a -10.6669 99a -1.9495 28.31
82a -10.6669 100a -1.7270 23.21
84a -10.3549 99a -1.9495 1.39
84a -10.3549 100a -1.7270 1.63
85a -9.9228 99a -1.9495 2.9
85a -9.9228 100a -1.7270 11.48
86a -9.6512 101a -1.2188 2.93

77 singlet∆E (eV): 7.49Osc. strength : 1.76E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -12.1078 98a -3.1894 1.02
74a -11.9439 98a -3.1894 1.17
75a -11.8028 98a -3.1894 3.66
76a -11.7251 98a -3.1894 4.31
77a -11.6367 98a -3.1894 18.98
78a -11.4464 98a -3.1894 18.37
80a -11.1764 98a -3.1894 1.51
83a -10.5668 99a -1.9495 1.88
85a -9.9228 99a -1.9495 1.4
88a -9.4659 99a -1.9495 1.22

78 singlet∆E (eV): 7.51Osc. strength : 6.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.8028 98a -3.1894 2.5
77a -11.6367 98a -3.1894 3.97
78a -11.4464 98a -3.1894 2.74
83a -10.5668 99a -1.9495 1.7
93a -8.3364 102a -0.1711 4.34
96a -7.7099 104a 0.7217 3.04
97a -6.3769 112a 1.7095 1.56
97a -6.3769 113a 1.8958 4.15
97a -6.3769 114a 2.0850 49.55
97a -6.3769 115a 2.2442 12.95

79 singlet∆E (eV): 7.52Osc. strength : 3.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.6367 98a -3.1894 2.52
78a -11.4464 98a -3.1894 1.8
85a -9.9228 101a -1.2188 2.73
86a -9.6512 101a -1.2188 2.56
87a -9.5726 101a -1.2188 1.71
88a -9.4659 101a -1.2188 56.11
91a -8.4925 103a 0.6149 3.19
92a -8.4385 103a 0.6149 1.12
93a -8.3364 103a 0.6149 2.31
95a -7.9806 103a 0.6149 4.09

80 singlet∆E (eV): 7.55Osc. strength : 1.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -12.1078 98a -3.1894 6.32
74a -11.9439 98a -3.1894 1.13
75a -11.8028 98a -3.1894 27.51
78a -11.4464 98a -3.1894 3.42
79a -11.2497 99a -1.9495 1.87
79a -11.2497 100a -1.7270 1.35
87a -9.5726 101a -1.2188 2.16
88a -9.4659 101a -1.2188 4.51
91a -8.4925 103a 0.6149 3.49
92a -8.4385 103a 0.6149 3.68

81 singlet∆E (eV): 7.56Osc. strength : 2.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -12.1078 98a -3.1894 5.65
75a -11.8028 98a -3.1894 18.22
77a -11.6367 98a -3.1894 1.5
78a -11.4464 98a -3.1894 6.7
79a -11.2497 99a -1.9495 2.05
84a -10.3549 99a -1.9495 1.19
88a -9.4659 101a -1.2188 23.84
91a -8.4925 103a 0.6149 3.13
92a -8.4385 103a 0.6149 1.73
93a -8.3364 103a 0.6149 2.5

82 singlet∆E (eV): 7.60Osc. strength : 8.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5668 100a -1.7270 1.29
87a -9.5726 101a -1.2188 2.63
90a -8.9606 102a -0.1711 4.95
91a -8.4925 102a -0.1711 6.49
91a -8.4925 103a 0.6149 1.04
92a -8.4385 102a -0.1711 9.14
92a -8.4385 103a 0.6149 7.24
92a -8.4385 105a 0.8841 1.02
94a -8.2857 102a -0.1711 7.88
94a -8.2857 103a 0.6149 4.14

83 singlet∆E (eV): 7.61Osc. strength : 2.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.6367 98a -3.1894 1.53
83a -10.5668 99a -1.9495 6.88
84a -10.3549 100a -1.7270 1.89
87a -9.5726 101a -1.2188 4.72
90a -8.9606 102a -0.1711 3.8
91a -8.4925 104a 0.7217 1.24
92a -8.4385 102a -0.1711 3.23
92a -8.4385 103a 0.6149 5.71
94a -8.2857 103a 0.6149 3.91
94a -8.2857 106a 0.9988 1.1

84 singlet∆E (eV): 7.63Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.8028 98a -3.1894 2.42
85a -9.9228 101a -1.2188 1.94
86a -9.6512 101a -1.2188 1.41
87a -9.5726 101a -1.2188 72.85
88a -9.4659 101a -1.2188 4.44
90a -8.9606 102a -0.1711 1.44
96a -7.7099 104a 0.7217 3.69

85 singlet∆E (eV): 7.66Osc. strength : 4.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.9439 98a -3.1894 1.27
75a -11.8028 98a -3.1894 6.22
83a -10.5668 99a -1.9495 29.39
83a -10.5668 100a -1.7270 4.99
84a -10.3549 99a -1.9495 19.21
84a -10.3549 100a -1.7270 1.47
85a -9.9228 99a -1.9495 1.52
85a -9.9228 100a -1.7270 4.36
87a -9.5726 101a -1.2188 6.06
96a -7.7099 104a 0.7217 3.5

86 singlet∆E (eV): 7.68Osc. strength : 6.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.3549 99a -1.9495 1.04
90a -8.9606 102a -0.1711 1.6
91a -8.4925 102a -0.1711 23.9
92a -8.4385 102a -0.1711 11.92
92a -8.4385 103a 0.6149 3.54
93a -8.3364 102a -0.1711 9.7
94a -8.2857 102a -0.1711 15.5
94a -8.2857 103a 0.6149 1.82
95a -7.9806 105a 0.8841 4.01
96a -7.7099 104a 0.7217 1.72

87 singlet∆E (eV): 7.75Osc. strength : 1.34E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.6367 98a -3.1894 1.27
78a -11.4464 98a -3.1894 1.86
81a -10.8291 99a -1.9495 1.93
81a -10.8291 101a -1.2188 2.1
82a -10.6669 101a -1.2188 1.47
84a -10.3549 99a -1.9495 2.8
85a -9.9228 100a -1.7270 2.77
85a -9.9228 101a -1.2188 24.43
86a -9.6512 101a -1.2188 1.31
91a -8.4925 102a -0.1711 1.69

88 singlet∆E (eV): 7.75Osc. strength : 1.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.9606 102a -0.1711 1.97
91a -8.4925 102a -0.1711 4.01
92a -8.4385 102a -0.1711 52.34
92a -8.4385 103a 0.6149 3.81
93a -8.3364 102a -0.1711 19.06
95a -7.9806 103a 0.6149 1.18
97a -6.3769 113a 1.8958 1.32
97a -6.3769 114a 2.0850 1.57
97a -6.3769 116a 2.4558 1.37

89 singlet∆E (eV): 7.78Osc. strength : 2.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -11.4464 100a -1.7270 1.17
79a -11.2497 100a -1.7270 1.02
81a -10.8291 99a -1.9495 19.25
81a -10.8291 100a -1.7270 10.77
81a -10.8291 101a -1.2188 1.21
82a -10.6669 101a -1.2188 2.05
83a -10.5668 99a -1.9495 1.01
83a -10.5668 100a -1.7270 2.2
84a -10.3549 100a -1.7270 1.72
85a -9.9228 99a -1.9495 1.48

90 singlet∆E (eV): 7.79Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.9228 101a -1.2188 1.16
90a -8.9606 102a -0.1711 1.9
94a -8.2857 104a 0.7217 1.12
95a -7.9806 104a 0.7217 58.58
95a -7.9806 107a 1.0541 6.78
97a -6.3769 114a 2.0850 3.64
97a -6.3769 115a 2.2442 10.09
97a -6.3769 117a 2.6820 1.34

91 singlet∆E (eV): 7.81Osc. strength : 1.03E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.6367 98a -3.1894 1.48
81a -10.8291 99a -1.9495 7.54
81a -10.8291 100a -1.7270 3.65
81a -10.8291 101a -1.2188 1.03
82a -10.6669 101a -1.2188 4.99
85a -9.9228 101a -1.2188 18.57
91a -8.4925 102a -0.1711 6.33
92a -8.4385 102a -0.1711 8.79
94a -8.2857 102a -0.1711 1.81
95a -7.9806 104a 0.7217 4.25

92 singlet∆E (eV): 7.81Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.8291 99a -1.9495 1.25
85a -9.9228 101a -1.2188 3.89
90a -8.9606 102a -0.1711 1.25
95a -7.9806 104a 0.7217 9.04
97a -6.3769 114a 2.0850 10.58
97a -6.3769 115a 2.2442 52.81
97a -6.3769 117a 2.6820 5.88

93 singlet∆E (eV): 7.85Osc. strength : 2.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.9606 102a -0.1711 40.72
91a -8.4925 102a -0.1711 6.29
92a -8.4385 103a 0.6149 1.18
93a -8.3364 102a -0.1711 1.25
94a -8.2857 104a 0.7217 1.44
95a -7.9806 104a 0.7217 3.29
95a -7.9806 105a 0.8841 4.44
96a -7.7099 106a 0.9988 9.6
96a -7.7099 107a 1.0541 20.22

94 singlet∆E (eV): 7.87Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.1764 99a -1.9495 1.55
82a -10.6669 99a -1.9495 2.66
82a -10.6669 100a -1.7270 2.22
83a -10.5668 99a -1.9495 2.05
83a -10.5668 100a -1.7270 2.94
84a -10.3549 99a -1.9495 11.3
84a -10.3549 100a -1.7270 56.76
92a -8.4385 103a 0.6149 3.1
96a -7.7099 105a 0.8841 3.26
96a -7.7099 108a 1.1801 1.06

95 singlet∆E (eV): 7.90Osc. strength : 1.35E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -12.4153 98a -3.1894 2.73
73a -12.1078 98a -3.1894 5.09
74a -11.9439 98a -3.1894 6.7
76a -11.7251 98a -3.1894 1.06
78a -11.4464 100a -1.7270 1.32
80a -11.1764 99a -1.9495 2.04
81a -10.8291 99a -1.9495 16.47
84a -10.3549 100a -1.7270 3.47
85a -9.9228 100a -1.7270 1.88
90a -8.9606 102a -0.1711 2.5

96 singlet∆E (eV): 7.92Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -12.7634 98a -3.1894 1.05
71a -12.4680 98a -3.1894 2.89
73a -12.1078 98a -3.1894 28.31
75a -11.8028 98a -3.1894 4.25
76a -11.7251 98a -3.1894 35.93
77a -11.6367 98a -3.1894 2.12
78a -11.4464 98a -3.1894 1.15
82a -10.6669 101a -1.2188 1.92
90a -8.9606 102a -0.1711 1.11
92a -8.4385 103a 0.6149 1.47

97 singlet∆E (eV): 7.93Osc. strength : 1.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.7251 98a -3.1894 2.16
82a -10.6669 101a -1.2188 7.15
90a -8.9606 102a -0.1711 2.45
92a -8.4385 103a 0.6149 1.55
93a -8.3364 104a 0.7217 1.02
94a -8.2857 103a 0.6149 1.35
94a -8.2857 104a 0.7217 2.82
95a -7.9806 105a 0.8841 10.51
96a -7.7099 103a 0.6149 1.17
96a -7.7099 105a 0.8841 2.23

98 singlet∆E (eV): 7.94Osc. strength : 5.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -12.4153 98a -3.1894 6.36
73a -12.1078 98a -3.1894 2.27
74a -11.9439 98a -3.1894 8.07
76a -11.7251 98a -3.1894 19.82
77a -11.6367 98a -3.1894 6.53
78a -11.4464 98a -3.1894 1.98
78a -11.4464 99a -1.9495 1.67
81a -10.8291 100a -1.7270 7.27
82a -10.6669 99a -1.9495 1.19
82a -10.6669 100a -1.7270 1.71

99 singlet∆E (eV): 7.96Osc. strength : 4.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -12.4680 98a -3.1894 4.23
73a -12.1078 98a -3.1894 10.29
74a -11.9439 98a -3.1894 1.21
76a -11.7251 98a -3.1894 20.42
78a -11.4464 98a -3.1894 4.5
90a -8.9606 102a -0.1711 5.28
91a -8.4925 102a -0.1711 1.24
91a -8.4925 104a 0.7217 1.49
94a -8.2857 107a 1.0541 1.46
95a -7.9806 106a 0.9988 1.46

100 singlet∆E (eV): 7.96Osc. strength : 2.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -12.4680 98a -3.1894 3.38
72a -12.4153 98a -3.1894 4.5
73a -12.1078 98a -3.1894 6.7
74a -11.9439 98a -3.1894 17.88
75a -11.8028 98a -3.1894 1.9
76a -11.7251 98a -3.1894 2.31
78a -11.4464 98a -3.1894 2.24
90a -8.9606 102a -0.1711 3.19
91a -8.4925 105a 0.8841 1.03
92a -8.4385 104a 0.7217 2.11

Final results

Total Energy -1334.27856548 Eh
Nuclear Repulsion 2514.097426 Eh

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