GENERAL INFO

Title: /Principal_dataset/3i 3i-f-cation_methanol__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328708
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C13H14N6O2S3
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
S1 C21 1.646792
S2 C19 1.647440
H3 C11 1.080939
N4 H26 1.024757
N4 H27 1.063260
N4 H38 1.028346
N4 C22 1.441155
N5 H28 1.074623
N5 H37 1.027457
N5 H29 1.025865
N5 C16 1.436637
O6 C25 1.231377
O7 C15 1.230580
C8 H30 1.092701
C8 C14 1.509663
C8 C24 1.505254
C8 C12 1.503994
C9 C11 1.359541
C9 H31 1.082514
C9 C10 1.418632
C10 H32 1.082302
C10 C12 1.362964
C11 S13 1.709481
C12 S13 1.724558
C14 C15 1.447151
C14 C16 1.348777
C15 N17 1.369195
C16 N18 1.351511
N17 H36 1.015022
N17 C19 1.359462
N18 H35 1.015668
N18 C19 1.362310
N20 C21 1.363472
N20 H34 1.015528
N20 C22 1.349460
C21 N23 1.359158
C22 C24 1.350158
N23 H33 1.015385
N23 C25 1.370159
C24 C25 1.443409

Solvation input

CPCM Dielectric -0.36884883Eh

Parameters:
Epsilon 32.6130
Refrac 1.3288
Epsilon function type CPCM

Radii (Å):
S 2.4900
H 1.2000
N 1.8900
O 1.5200
C 1.8500

Total SCF energy

Value Units
Total Energy -2175.77755215 Eh
Nuclear Repulsion 2620.80879650 Eh
Electronic Energy -4796.58634864 Eh
One Electron Energy -8145.90396886 Eh
Two Electron Energy 3349.31762021 Eh
Potential Energy -4344.12995570 Eh
Kinetic Energy 2168.35240356 Eh
Virial Ratio 2.00342433

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 5.51414 -4.48026 1.03387
y -0.91245 -0.79148 -1.70392
z 7.13334 -5.70819 1.42516
μ [Debye] 6.22782

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 -79.959485 0.00 0 0.0000
1 singlet -79.824272 3.68 29676 336.980 5.17E-04 -5.89E-02 2.19E-02 4.22E-02 7.58E-02
2 singlet -79.823924 3.69 29752 336.113 6.49E-05 -2.67E-02 2.07E-03 -5.90E-04 2.68E-02
3 singlet -79.817261 3.87 31215 320.367 7.38E-02 -7.71E-01 4.28E-01 2.98E-02 8.82E-01
4 singlet -79.811331 4.03 32516 307.545 2.09E-01 -1.11 7.42E-01 5.80E-01 1.45
5 singlet -79.808784 4.10 33075 302.346 1.29E-02 -4.07E-02 4.85E-02 -3.52E-01 3.58E-01
6 singlet -79.805980 4.18 33690 296.823 5.23E-04 -2.87E-02 5.30E-02 -3.83E-02 7.14E-02
7 singlet -79.805358 4.19 33827 295.625 2.37E-03 7.59E-02 -3.31E-02 1.27E-01 1.51E-01
8 singlet -79.804509 4.22 34013 294.006 6.63E-03 2.26E-01 -5.12E-02 1.01E-01 2.53E-01
9 singlet -79.798270 4.39 35382 282.629 1.20E-02 -9.92E-03 4.15E-03 -3.35E-01 3.35E-01
10 singlet -79.794731 4.48 36159 276.558 4.16E-03 -1.75E-01 3.19E-02 7.84E-02 1.94E-01
11 singlet -79.794203 4.50 36275 275.674 9.65E-02 -9.24E-01 4.91E-02 1.39E-01 9.36E-01
12 singlet -79.792884 4.53 36565 273.491 1.44E-03 -1.11E-01 -2.05E-02 8.84E-03 1.13E-01
13 singlet -79.791811 4.56 36800 271.741 5.16E-03 1.72E-01 -2.51E-02 -1.25E-01 2.14E-01
14 singlet -79.788442 4.65 37540 266.388 3.60E-02 -5.58E-01 5.70E-02 1.94E-02 5.62E-01
15 singlet -79.784498 4.76 38405 260.385 3.26E-01 -1.62 3.41E-01 -2.13E-01 1.67
16 singlet -79.782027 4.83 38947 256.759 1.31E-01 -6.48E-01 2.22E-01 7.97E-01 1.05
17 singlet -79.780409 4.87 39302 254.440 2.35E-01 1.18 -2.01E-01 -7.32E-01 1.40
18 singlet -79.774956 5.02 40499 246.920 6.05E-02 1.75E-01 -5.63E-02 6.76E-01 7.01E-01
19 singlet -79.774699 5.03 40556 246.577 1.95E-02 1.03E-02 3.59E-02 -3.96E-01 3.98E-01
20 singlet -79.772135 5.10 41119 243.202 3.41E-02 1.93E-01 -3.15E-02 4.84E-01 5.22E-01
21 singlet -79.771100 5.13 41346 241.866 3.29E-01 3.17E-01 -8.22E-02 -1.58 1.61
22 singlet -79.768939 5.18 41820 239.123 2.86E-01 1.37 -5.19E-01 3.15E-01 1.50
23 singlet -79.763126 5.34 43096 232.044 1.43E-02 -7.09E-02 1.20E-02 3.22E-01 3.30E-01
24 singlet -79.759422 5.44 43909 227.748 1.25E-02 2.90E-01 -9.76E-02 -2.05E-02 3.07E-01
25 singlet -79.758471 5.47 44117 226.670 2.57E-02 -2.34E-01 2.88E-01 2.32E-01 4.38E-01
26 singlet -79.758016 5.48 44217 226.159 1.06E-02 2.11E-01 1.70E-01 -7.39E-02 2.81E-01
27 singlet -79.755138 5.56 44849 222.973 4.31E-03 5.17E-02 -3.03E-02 -1.67E-01 1.77E-01
28 singlet -79.753830 5.60 45136 221.555 3.25E-02 4.17E-02 1.78E-01 4.51E-01 4.87E-01
29 singlet -79.753005 5.62 45317 220.670 1.84E-03 -4.72E-02 -6.54E-02 -8.30E-02 1.15E-01
30 singlet -79.751187 5.67 45716 218.744 3.04E-02 1.41E-01 -9.72E-02 -4.35E-01 4.68E-01
31 singlet -79.749181 5.72 46156 216.657 8.91E-03 -2.38E-01 8.09E-02 -7.04E-03 2.52E-01
32 singlet -79.747664 5.76 46489 215.106 4.80E-03 1.33E-01 1.22E-01 3.59E-02 1.84E-01
33 singlet -79.746260 5.80 46797 213.689 1.14E-02 1.33E-01 -1.02E-01 2.29E-01 2.84E-01
34 singlet -79.746182 5.80 46814 213.612 1.69E-02 9.35E-02 -8.68E-02 -3.20E-01 3.44E-01
35 singlet -79.742943 5.89 47525 210.417 1.78E-02 -1.74E-01 -3.27E-03 3.05E-01 3.51E-01
36 singlet -79.742370 5.91 47651 209.861 1.09E-01 -7.34E-01 -2.62E-01 -3.81E-01 8.68E-01
37 singlet -79.742102 5.92 47710 209.602 1.69E-02 1.99E-01 -2.46E-01 -1.26E-01 3.41E-01
38 singlet -79.741449 5.93 47853 208.975 2.55E-02 -9.19E-02 -3.84E-01 -1.40E-01 4.19E-01
39 singlet -79.740811 5.95 47993 208.365 9.13E-02 4.90E-01 6.20E-01 -4.24E-02 7.91E-01
40 singlet -79.740660 5.95 48026 208.221 2.60E-02 -3.67E-01 1.27E-01 -1.63E-01 4.22E-01
41 singlet -79.737402 6.04 48741 205.167 3.32E-02 -4.63E-02 5.51E-02 -4.68E-01 4.74E-01
42 singlet -79.736211 6.08 49003 204.072 9.20E-03 6.86E-02 2.10E-01 -1.12E-01 2.48E-01
43 singlet -79.734838 6.11 49304 202.824 2.61E-02 3.51E-01 -2.12E-01 -7.59E-02 4.17E-01
44 singlet -79.732425 6.18 49834 200.669 5.53E-02 -3.59E-01 3.79E-01 3.03E-01 6.04E-01
45 singlet -79.728609 6.28 50671 197.353 4.34E-02 7.93E-02 -4.26E-01 -3.07E-01 5.31E-01
46 singlet -79.728306 6.29 50738 197.094 4.77E-02 -2.19E-01 4.65E-01 2.12E-01 5.56E-01
47 singlet -79.727479 6.31 50919 196.391 1.34E-01 2.97E-01 -8.82E-01 -6.66E-02 9.33E-01
48 singlet -79.723895 6.41 51706 193.404 2.96E-02 6.59E-02 -3.90E-01 -1.77E-01 4.34E-01
49 singlet -79.723760 6.41 51735 193.293 2.43E-02 -1.71E-02 3.41E-01 1.94E-01 3.93E-01
50 singlet -79.723493 6.42 51794 193.074 1.67E-02 3.15E-01 -3.28E-02 -7.50E-02 3.25E-01
51 singlet -79.723229 6.43 51852 192.858 3.68E-03 3.88E-03 -1.01E-01 -1.14E-01 1.53E-01
52 singlet -79.722059 6.46 52109 191.908 1.14E-02 -7.08E-02 2.34E-01 1.09E-01 2.68E-01
53 singlet -79.721154 6.49 52307 191.180 1.18E-01 9.40E-02 -8.20E-01 -2.54E-01 8.64E-01
54 singlet -79.720475 6.50 52457 190.636 3.90E-02 -9.94E-02 4.85E-01 4.10E-03 4.95E-01
55 singlet -79.720223 6.51 52512 190.436 1.14E-01 -6.45E-03 7.61E-01 3.68E-01 8.45E-01
56 singlet -79.720012 6.52 52558 190.267 5.83E-03 -1.57E-02 1.48E-01 -1.19E-01 1.91E-01
57 singlet -79.719757 6.52 52614 190.065 7.67E-02 2.73E-01 -6.32E-01 -7.29E-02 6.92E-01
58 singlet -79.719473 6.53 52676 189.840 1.31E-02 3.75E-02 -2.19E-01 -1.79E-01 2.86E-01
59 singlet -79.718734 6.55 52839 189.258 1.67E-02 -2.10E-01 2.05E-01 -1.34E-01 3.23E-01
60 singlet -79.716117 6.62 53413 187.223 6.23E-02 -2.12E-01 5.21E-01 2.57E-01 6.19E-01
61 singlet -79.715918 6.63 53457 187.069 1.60E-02 -3.42E-02 -2.31E-01 2.09E-01 3.14E-01
62 singlet -79.715661 6.63 53513 186.873 3.26E-02 -1.62E-01 3.92E-01 1.43E-01 4.48E-01
63 singlet -79.714636 6.66 53738 186.090 2.21E-02 -2.34E-01 1.09E-01 2.61E-01 3.68E-01
64 singlet -79.712285 6.73 54254 184.320 1.56E-03 5.37E-02 3.35E-02 -7.40E-02 9.75E-02
65 singlet -79.712077 6.73 54300 184.165 5.83E-04 5.63E-02 6.19E-03 1.78E-02 5.94E-02
66 singlet -79.711843 6.74 54351 183.991 1.57E-02 -7.37E-02 2.73E-01 1.22E-01 3.08E-01
67 singlet -79.711197 6.76 54493 183.513 1.44E-02 -8.98E-02 2.25E-01 -1.68E-01 2.95E-01
68 singlet -79.710143 6.78 54724 182.737 2.36E-03 -2.71E-02 -1.16E-01 -3.50E-03 1.19E-01
69 singlet -79.710007 6.79 54754 182.637 9.83E-03 1.21E-01 8.51E-02 1.92E-01 2.43E-01
70 singlet -79.709499 6.80 54865 182.266 5.86E-03 -4.84E-02 1.57E-01 -8.99E-02 1.87E-01
71 singlet -79.708561 6.83 55071 181.585 1.49E-02 1.14E-02 3.88E-02 -2.96E-01 2.99E-01
72 singlet -79.707197 6.87 55371 180.603 1.46E-02 -2.84E-01 6.92E-02 -3.47E-02 2.95E-01
73 singlet -79.706384 6.89 55549 180.023 1.62E-03 -7.07E-02 -6.79E-02 -1.56E-03 9.81E-02
74 singlet -79.705647 6.91 55711 179.500 5.34E-03 9.96E-02 -1.32E-01 -6.35E-02 1.77E-01
75 singlet -79.705145 6.92 55821 179.146 1.18E-03 1.01E-02 4.59E-02 -6.92E-02 8.37E-02
76 singlet -79.704931 6.93 55868 178.995 4.47E-03 1.18E-01 6.47E-02 9.04E-02 1.62E-01
77 singlet -79.704417 6.94 55981 178.635 1.97E-02 2.85E-01 -1.84E-01 -2.81E-02 3.41E-01
78 singlet -79.703628 6.96 56154 178.084 6.92E-03 5.20E-02 1.54E-01 1.18E-01 2.01E-01
79 singlet -79.703238 6.97 56240 177.813 1.15E-03 -7.86E-02 2.35E-02 -8.30E-04 8.20E-02
80 singlet -79.703000 6.98 56292 177.648 4.20E-03 -1.18E-01 2.23E-03 1.03E-01 1.56E-01
81 singlet -79.702611 6.99 56377 177.379 3.18E-03 -8.38E-02 8.89E-02 6.04E-02 1.36E-01
82 singlet -79.701673 7.02 56583 176.734 6.50E-03 -7.01E-02 1.19E-01 -1.36E-01 1.94E-01
83 singlet -79.701465 7.02 56629 176.591 1.94E-02 -2.47E-01 2.21E-01 -5.75E-02 3.36E-01
84 singlet -79.701242 7.03 56678 176.439 5.62E-03 1.33E-01 -1.16E-01 -3.32E-02 1.80E-01
85 singlet -79.700428 7.05 56856 175.884 1.29E-03 -1.94E-03 3.35E-02 -7.99E-02 8.67E-02
86 singlet -79.699212 7.08 57123 175.062 2.21E-03 6.07E-02 3.31E-03 -9.50E-02 1.12E-01
87 singlet -79.699004 7.09 57169 174.922 1.06E-02 -1.98E-01 2.14E-02 1.45E-01 2.47E-01
88 singlet -79.697934 7.12 57404 174.207 6.45E-04 -8.25E-03 -6.02E-02 8.99E-04 6.08E-02
89 singlet -79.697472 7.13 57505 173.900 5.74E-03 1.65E-01 5.12E-02 -5.18E-02 1.81E-01
90 singlet -79.697281 7.13 57547 173.773 3.70E-03 6.79E-03 1.44E-01 1.65E-02 1.45E-01
91 singlet -79.696768 7.15 57660 173.434 1.03E-03 -5.69E-02 3.33E-02 -3.97E-02 7.70E-02
92 singlet -79.695984 7.17 57832 172.918 1.09E-03 5.56E-02 4.57E-02 -3.26E-02 7.91E-02
93 singlet -79.695691 7.18 57896 172.726 4.10E-03 1.39E-01 -6.20E-02 1.11E-02 1.52E-01
94 singlet -79.695163 7.19 58012 172.380 1.70E-02 -1.68E-01 -2.16E-01 -1.46E-01 3.11E-01
95 singlet -79.694931 7.20 58063 172.230 2.96E-03 1.28E-01 1.08E-02 -9.20E-03 1.29E-01
96 singlet -79.694298 7.22 58202 171.819 1.92E-02 -2.60E-02 -2.15E-01 2.48E-01 3.30E-01
97 singlet -79.693513 7.24 58374 171.311 9.50E-03 9.18E-02 -5.94E-02 2.04E-01 2.31E-01
98 singlet -79.692491 7.27 58598 170.656 8.62E-03 4.42E-02 1.32E-01 1.69E-01 2.20E-01
99 singlet -79.692458 7.27 58606 170.634 5.47E-03 5.17E-02 1.64E-01 -3.03E-02 1.75E-01
100 singlet -79.691842 7.28 58741 170.242 2.07E-02 1.66E-01 -1.34E-02 2.97E-01 3.41E-01
101 singlet -79.691504 7.29 58815 170.027 6.10E-03 8.45E-02 1.57E-01 4.70E-02 1.84E-01
102 singlet -79.690981 7.31 58930 169.696 7.60E-03 -2.06E-01 6.34E-03 6.99E-05 2.06E-01
103 singlet -79.690738 7.31 58983 169.542 1.31E-03 -8.85E-03 -2.94E-02 8.00E-02 8.57E-02
104 singlet -79.690538 7.32 59027 169.416 3.22E-02 2.41E-01 6.56E-02 -3.42E-01 4.24E-01
105 singlet -79.689432 7.35 59270 168.722 3.21E-03 3.95E-03 -5.08E-02 -1.23E-01 1.33E-01
106 singlet -79.688328 7.38 59512 168.035 3.30E-03 3.10E-02 1.31E-01 1.62E-03 1.35E-01
107 singlet -79.688225 7.38 59534 167.972 3.65E-03 -3.35E-02 -5.68E-02 -1.25E-01 1.42E-01
108 singlet -79.687686 7.40 59653 167.638 6.11E-02 -4.47E-01 -2.90E-01 -2.29E-01 5.80E-01
109 singlet -79.687386 7.40 59719 167.454 6.76E-03 -8.94E-02 -4.34E-02 1.65E-01 1.93E-01
110 singlet -79.687003 7.41 59803 167.218 4.53E-02 2.59E-01 4.26E-01 1.30E-02 4.99E-01
111 singlet -79.686714 7.42 59866 167.041 5.99E-02 -2.68E-01 4.94E-01 1.14E-01 5.74E-01
112 singlet -79.686088 7.44 60003 166.659 8.45E-03 -6.47E-02 -2.01E-01 3.93E-02 2.15E-01
113 singlet -79.685505 7.46 60131 166.304 2.82E-03 -7.14E-02 -3.80E-02 -9.44E-02 1.24E-01
114 singlet -79.684603 7.48 60330 165.758 4.86E-04 2.25E-02 -1.33E-02 4.43E-02 5.14E-02
115 singlet -79.683959 7.50 60471 165.371 2.80E-02 -3.20E-01 2.23E-01 1.20E-02 3.90E-01
116 singlet -79.683635 7.51 60542 165.177 7.81E-02 -5.48E-01 -3.06E-01 -1.75E-01 6.51E-01
117 singlet -79.683239 7.52 60629 164.940 2.38E-02 3.57E-01 -3.35E-02 -1.15E-02 3.59E-01
118 singlet -79.682927 7.53 60697 164.754 4.40E-02 -4.83E-01 3.06E-02 -6.45E-02 4.88E-01
119 singlet -79.682359 7.54 60822 164.416 1.41E-02 2.59E-01 -8.81E-02 3.34E-02 2.76E-01
120 singlet -79.681710 7.56 60964 164.032 2.98E-03 6.21E-02 1.10E-01 -8.34E-03 1.26E-01
121 singlet -79.681352 7.57 61043 163.821 5.13E-03 -1.28E-01 -9.24E-02 -5.07E-02 1.66E-01
122 singlet -79.680976 7.58 61126 163.599 7.67E-03 7.56E-02 1.59E-01 -1.00E-01 2.03E-01
123 singlet -79.680736 7.59 61178 163.459 2.00E-03 7.40E-03 -7.33E-02 7.32E-02 1.03E-01
124 singlet -79.680177 7.60 61301 163.132 1.73E-02 2.98E-01 -2.71E-03 6.59E-02 3.05E-01
125 singlet -79.679901 7.61 61361 162.970 1.41E-02 8.31E-02 2.08E-01 1.60E-01 2.75E-01
126 singlet -79.679741 7.61 61396 162.878 8.32E-04 -5.08E-02 2.62E-02 3.45E-02 6.67E-02
127 singlet -79.679662 7.61 61414 162.831 1.37E-02 -1.25E-01 1.93E-01 1.43E-01 2.71E-01
128 singlet -79.679044 7.63 61550 162.472 4.70E-03 -1.29E-01 -6.92E-02 5.92E-02 1.58E-01
129 singlet -79.678816 7.64 61599 162.341 4.33E-03 1.04E-01 -2.52E-02 -1.07E-01 1.52E-01
130 singlet -79.678360 7.65 61700 162.077 1.30E-03 -4.59E-02 -3.67E-02 5.89E-02 8.33E-02
131 singlet -79.678182 7.65 61739 161.975 3.07E-02 1.96E-01 -1.51E-02 3.53E-01 4.04E-01
132 singlet -79.677803 7.66 61822 161.757 4.50E-02 2.93E-01 2.54E-02 3.91E-01 4.89E-01
133 singlet -79.677586 7.67 61869 161.632 2.18E-02 -3.06E-01 1.48E-01 9.78E-03 3.40E-01
134 singlet -79.677417 7.68 61907 161.535 3.90E-02 4.13E-01 1.78E-01 -7.36E-02 4.55E-01
135 singlet -79.677311 7.68 61930 161.475 5.15E-03 9.76E-02 -6.29E-02 -1.17E-01 1.65E-01
136 singlet -79.677108 7.68 61974 161.359 1.06E-02 2.25E-01 2.73E-02 -6.92E-02 2.37E-01
137 singlet -79.677012 7.69 61996 161.304 1.26E-02 2.18E-01 -9.26E-02 -1.05E-01 2.59E-01
138 singlet -79.676524 7.70 62103 161.026 1.00E-02 1.52E-01 4.87E-02 1.67E-01 2.31E-01
139 singlet -79.676292 7.71 62153 160.894 8.54E-03 5.82E-02 2.21E-02 2.03E-01 2.12E-01
140 singlet -79.675886 7.72 62243 160.663 1.05E-02 1.54E-01 1.74E-01 -4.02E-02 2.36E-01
141 singlet -79.675428 7.73 62343 160.404 1.20E-01 -6.61E-01 -3.74E-01 2.42E-01 7.97E-01
142 singlet -79.674723 7.75 62498 160.007 5.45E-03 -1.52E-01 -6.45E-02 3.73E-02 1.69E-01
143 singlet -79.674617 7.75 62521 159.948 5.86E-02 4.93E-01 1.61E-01 1.98E-01 5.55E-01
144 singlet -79.673985 7.77 62660 159.593 1.06E-02 -2.30E-01 4.90E-02 1.86E-02 2.36E-01
145 singlet -79.673753 7.78 62711 159.464 7.13E-03 9.16E-02 2.53E-02 -1.68E-01 1.93E-01
146 singlet -79.673380 7.79 62793 159.256 1.37E-02 1.39E-01 -1.17E-01 -1.96E-01 2.68E-01
147 singlet -79.673158 7.79 62841 159.133 4.27E-03 -3.13E-03 -8.85E-02 -1.20E-01 1.49E-01
148 singlet -79.672907 7.80 62896 158.993 2.00E-02 -2.82E-01 1.56E-01 -2.77E-02 3.23E-01
149 singlet -79.672732 7.80 62935 158.896 1.08E-02 -6.00E-05 2.37E-01 -3.56E-03 2.37E-01
150 singlet -79.672393 7.81 63009 158.709 2.04E-02 -2.00E-01 1.70E-04 -2.58E-01 3.27E-01
151 singlet -79.671763 7.83 63147 158.361 1.25E-02 -2.10E-04 1.50E-01 2.07E-01 2.55E-01
152 singlet -79.671279 7.84 63254 158.095 1.00E-02 -3.97E-02 -1.74E-01 -1.42E-01 2.29E-01
153 singlet -79.671127 7.85 63287 158.012 2.60E-02 2.20E-01 9.62E-02 -2.78E-01 3.68E-01
154 singlet -79.670919 7.85 63333 157.898 2.52E-02 -6.28E-02 2.19E-01 2.80E-01 3.62E-01
155 singlet -79.670098 7.87 63513 157.450 1.02E-02 -2.72E-02 1.74E-01 -1.46E-01 2.30E-01
156 singlet -79.669713 7.88 63597 157.241 1.98E-02 -2.73E-01 9.92E-02 1.35E-01 3.20E-01
157 singlet -79.669401 7.89 63666 157.072 1.13E-02 -8.71E-03 5.08E-02 2.36E-01 2.42E-01
158 singlet -79.669292 7.90 63690 157.013 4.40E-02 -1.60E-01 5.84E-02 -4.45E-01 4.77E-01
159 singlet -79.669046 7.90 63744 156.880 1.23E-02 1.30E-01 1.43E-01 1.62E-01 2.52E-01
160 singlet -79.668664 7.91 63828 156.674 2.18E-02 -3.67E-02 -2.60E-01 -2.08E-01 3.35E-01
161 singlet -79.667916 7.93 63992 156.272 3.06E-02 2.49E-01 1.21E-01 2.83E-01 3.96E-01
162 singlet -79.667855 7.94 64005 156.239 1.14E-02 -2.06E-01 1.24E-01 -2.61E-02 2.42E-01
163 singlet -79.667098 7.96 64171 155.835 6.70E-02 1.29E-01 -4.23E-01 -3.84E-01 5.86E-01
164 singlet -79.666267 7.98 64354 155.393 3.71E-02 7.96E-02 -2.49E-01 -3.48E-01 4.35E-01
165 singlet -79.666173 7.98 64374 155.343 1.25E-01 5.81E-01 -5.18E-01 -1.87E-01 8.01E-01
166 singlet -79.665558 8.00 64509 155.018 2.22E-02 -9.76E-02 3.20E-01 -3.68E-02 3.37E-01
167 singlet -79.665476 8.00 64527 154.975 1.09E-02 -1.81E-01 -1.51E-01 -3.91E-03 2.35E-01
168 singlet -79.665382 8.00 64548 154.925 3.75E-02 8.39E-02 -4.10E-01 -1.25E-01 4.37E-01
169 singlet -79.664654 8.02 64708 154.543 9.09E-04 -1.90E-02 8.85E-03 -6.46E-02 6.79E-02
170 singlet -79.664071 8.04 64836 154.238 1.27E-02 -2.13E-03 -2.52E-01 -3.06E-02 2.54E-01
171 singlet -79.663991 8.04 64853 154.196 7.24E-03 -2.63E-02 1.89E-01 -1.59E-02 1.91E-01
172 singlet -79.663681 8.05 64921 154.034 1.60E-02 -2.62E-01 -7.99E-02 -7.93E-02 2.85E-01
173 singlet -79.663390 8.06 64985 153.883 3.94E-03 3.57E-02 -8.38E-02 -1.08E-01 1.41E-01
174 singlet -79.663152 8.06 65037 153.759 9.37E-03 1.50E-01 -3.26E-02 1.53E-01 2.17E-01
175 singlet -79.663032 8.07 65064 153.697 3.15E-02 3.71E-01 -6.73E-02 -1.32E-01 3.99E-01
176 singlet -79.662815 8.07 65111 153.584 5.26E-02 4.65E-01 -2.17E-01 -4.92E-02 5.15E-01
177 singlet -79.662616 8.08 65155 153.482 2.89E-02 -3.09E-01 -1.07E-01 1.97E-01 3.82E-01
178 singlet -79.662453 8.08 65191 153.397 2.57E-03 -7.88E-02 -1.31E-03 -8.23E-02 1.14E-01
179 singlet -79.662260 8.09 65233 153.298 2.68E-02 -1.45E-02 -2.86E-01 -2.30E-01 3.67E-01
180 singlet -79.662137 8.09 65260 153.235 1.17E-02 1.95E-02 -1.97E-01 -1.41E-01 2.43E-01
181 singlet -79.661741 8.10 65347 153.031 4.36E-03 -4.29E-04 -4.87E-02 1.40E-01 1.48E-01
182 singlet -79.661606 8.11 65377 152.961 4.28E-03 3.99E-02 -1.67E-02 1.40E-01 1.46E-01
183 singlet -79.661481 8.11 65404 152.897 5.51E-03 1.43E-01 -8.38E-02 -8.95E-03 1.66E-01
184 singlet -79.661236 8.12 65458 152.771 7.01E-04 -5.28E-02 1.14E-02 -2.46E-02 5.94E-02
185 singlet -79.660884 8.13 65535 152.592 1.49E-02 1.63E-01 2.10E-01 6.31E-02 2.73E-01
186 singlet -79.660696 8.13 65576 152.495 3.47E-02 1.22E-01 -3.72E-01 -1.44E-01 4.17E-01
187 singlet -79.660641 8.13 65589 152.467 1.44E-02 -2.53E-03 -1.67E-01 2.10E-01 2.69E-01
188 singlet -79.659825 8.15 65768 152.052 5.15E-02 -9.28E-02 4.48E-01 2.19E-01 5.07E-01
189 singlet -79.659610 8.16 65815 151.943 1.92E-02 -2.68E-01 1.54E-01 -1.47E-02 3.10E-01
190 singlet -79.658788 8.18 65995 151.528 4.69E-03 -3.84E-03 -1.24E-01 -8.93E-02 1.53E-01
191 singlet -79.658640 8.19 66028 151.454 1.20E-02 1.79E-01 -1.37E-01 9.55E-02 2.45E-01
192 singlet -79.658405 8.19 66079 151.335 1.02E-02 -1.23E-02 2.19E-01 4.82E-02 2.25E-01
193 singlet -79.658135 8.20 66138 151.200 2.01E-02 2.20E-01 1.73E-01 -1.46E-01 3.16E-01
194 singlet -79.657775 8.21 66217 151.019 3.45E-03 -6.82E-02 -1.07E-01 3.07E-02 1.31E-01
195 singlet -79.657322 8.22 66317 150.793 1.24E-03 -3.28E-02 3.80E-02 6.03E-02 7.85E-02
196 singlet -79.657192 8.23 66346 150.728 1.01E-01 -2.85E-01 4.74E-01 4.44E-01 7.09E-01
197 singlet -79.656574 8.24 66481 150.420 2.66E-03 8.12E-02 -5.96E-02 5.52E-02 1.14E-01
198 singlet -79.656343 8.25 66532 150.306 6.11E-03 -4.64E-03 -5.05E-02 -1.66E-01 1.73E-01
199 singlet -79.655628 8.27 66689 149.952 1.56E-02 -2.54E-01 2.51E-02 1.10E-01 2.78E-01
200 singlet -79.655251 8.28 66772 149.766 1.95E-02 7.09E-02 -3.01E-01 -1.99E-02 3.10E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.68Osc. strength : 5.17E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2834 98a -2.4484 32.03
94a -7.2834 99a -2.1499 5.39
94a -7.2834 100a -1.7749 13.9
94a -7.2834 101a -1.6996 5.69
95a -7.2656 98a -2.4484 4.7
95a -7.2656 99a -2.1499 3.21
95a -7.2656 100a -1.7749 2.84
95a -7.2656 101a -1.6996 4.47
96a -7.2450 98a -2.4484 18.7
96a -7.2450 100a -1.7749 3.06

2 singlet∆E (eV): 3.69Osc. strength : 6.49E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2834 98a -2.4484 5.66
94a -7.2834 100a -1.7749 2.05
95a -7.2656 98a -2.4484 21.01
95a -7.2656 99a -2.1499 1.39
95a -7.2656 100a -1.7749 2.45
95a -7.2656 101a -1.6996 3.96
96a -7.2450 98a -2.4484 28.9
96a -7.2450 99a -2.1499 10.44
96a -7.2450 101a -1.6996 20.97

3 singlet∆E (eV): 3.87Osc. strength : 7.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4773 98a -2.4484 1.59
94a -7.2834 98a -2.4484 6.87
95a -7.2656 98a -2.4484 1.98
97a -7.0936 98a -2.4484 85.14
97a -7.0936 100a -1.7749 1.01

4 singlet∆E (eV): 4.03Osc. strength : 2.09E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4773 99a -2.1499 4.36
94a -7.2834 98a -2.4484 18.08
95a -7.2656 98a -2.4484 47.12
95a -7.2656 99a -2.1499 1.15
95a -7.2656 100a -1.7749 2.06
96a -7.2450 98a -2.4484 15.15
97a -7.0936 98a -2.4484 4.78
97a -7.0936 99a -2.1499 1.73

5 singlet∆E (eV): 4.10Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4773 98a -2.4484 6.94
93a -7.4773 100a -1.7749 1.04
94a -7.2834 98a -2.4484 1.58
94a -7.2834 100a -1.7749 2.8
97a -7.0936 99a -2.1499 82.35
97a -7.0936 101a -1.6996 1.06

6 singlet∆E (eV): 4.18Osc. strength : 5.23E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4773 98a -2.4484 4.79
94a -7.2834 98a -2.4484 12.42
94a -7.2834 99a -2.1499 8.41
94a -7.2834 100a -1.7749 31.31
94a -7.2834 101a -1.6996 4.26
95a -7.2656 98a -2.4484 1.62
95a -7.2656 99a -2.1499 9.35
95a -7.2656 100a -1.7749 10.81
95a -7.2656 101a -1.6996 1.67
96a -7.2450 99a -2.1499 5.19

7 singlet∆E (eV): 4.19Osc. strength : 2.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4773 98a -2.4484 3.23
94a -7.2834 99a -2.1499 3.14
95a -7.2656 98a -2.4484 1.49
95a -7.2656 100a -1.7749 2.52
95a -7.2656 101a -1.6996 8.75
96a -7.2450 98a -2.4484 8.27
96a -7.2450 99a -2.1499 25.89
96a -7.2450 100a -1.7749 11.65
96a -7.2450 101a -1.6996 31.13

8 singlet∆E (eV): 4.22Osc. strength : 6.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4773 98a -2.4484 27.45
93a -7.4773 99a -2.1499 1.38
93a -7.4773 100a -1.7749 1.62
94a -7.2834 99a -2.1499 15.36
94a -7.2834 100a -1.7749 3.82
95a -7.2656 98a -2.4484 3.24
95a -7.2656 99a -2.1499 28.36
95a -7.2656 101a -1.6996 2.37
96a -7.2450 100a -1.7749 1.25
96a -7.2450 101a -1.6996 3.59

9 singlet∆E (eV): 4.39Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.7907 98a -2.4484 4.14
93a -7.4773 98a -2.4484 45.82
94a -7.2834 99a -2.1499 10.14
95a -7.2656 99a -2.1499 21.62
96a -7.2450 99a -2.1499 8.14
97a -7.0936 99a -2.1499 5.8

10 singlet∆E (eV): 4.48Osc. strength : 4.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.2656 98a -2.4484 7.56
95a -7.2656 99a -2.1499 16.47
95a -7.2656 101a -1.6996 1.14
96a -7.2450 98a -2.4484 24.17
96a -7.2450 99a -2.1499 43.31
96a -7.2450 101a -1.6996 4.23

11 singlet∆E (eV): 4.50Osc. strength : 9.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4773 99a -2.1499 71.73
93a -7.4773 101a -1.6996 1.13
94a -7.2834 98a -2.4484 3.65
94a -7.2834 99a -2.1499 5.37
95a -7.2656 98a -2.4484 2.36
95a -7.2656 100a -1.7749 1.3
97a -7.0936 98a -2.4484 2.94
97a -7.0936 100a -1.7749 5.35
97a -7.0936 101a -1.6996 1.37

12 singlet∆E (eV): 4.53Osc. strength : 1.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.7907 98a -2.4484 3.42
93a -7.4773 99a -2.1499 4.36
94a -7.2834 98a -2.4484 14.86
94a -7.2834 99a -2.1499 45.74
94a -7.2834 100a -1.7749 2.53
95a -7.2656 98a -2.4484 4.51
95a -7.2656 99a -2.1499 14.72
96a -7.2450 98a -2.4484 2.13
96a -7.2450 99a -2.1499 3.96
97a -7.0936 100a -1.7749 1.51

13 singlet∆E (eV): 4.56Osc. strength : 5.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.7907 98a -2.4484 88.97
92a -7.7907 99a -2.1499 1.28
93a -7.4773 98a -2.4484 1.22
93a -7.4773 99a -2.1499 1.53
94a -7.2834 99a -2.1499 3.82

14 singlet∆E (eV): 4.65Osc. strength : 3.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4773 99a -2.1499 5.31
93a -7.4773 100a -1.7749 1.34
94a -7.2834 100a -1.7749 6.43
95a -7.2656 100a -1.7749 1.87
97a -7.0936 100a -1.7749 82.02

15 singlet∆E (eV): 4.76Osc. strength : 3.26E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.7907 99a -2.1499 2.63
93a -7.4773 99a -2.1499 2.75
94a -7.2834 100a -1.7749 2.65
94a -7.2834 101a -1.6996 3.14
95a -7.2656 100a -1.7749 2.79
95a -7.2656 101a -1.6996 3.31
96a -7.2450 100a -1.7749 1.46
97a -7.0936 101a -1.6996 76.03

16 singlet∆E (eV): 4.83Osc. strength : 1.31E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.7907 99a -2.1499 60.74
94a -7.2834 100a -1.7749 4.81
94a -7.2834 101a -1.6996 1.06
95a -7.2656 100a -1.7749 13.13
95a -7.2656 101a -1.6996 2.78
96a -7.2450 100a -1.7749 4.61
97a -7.0936 101a -1.6996 6.32

17 singlet∆E (eV): 4.87Osc. strength : 2.35E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.7907 99a -2.1499 34.15
93a -7.4773 99a -2.1499 3.59
93a -7.4773 100a -1.7749 1.01
94a -7.2834 100a -1.7749 10.78
94a -7.2834 101a -1.6996 1.05
95a -7.2656 100a -1.7749 27.12
95a -7.2656 101a -1.6996 3.53
96a -7.2450 100a -1.7749 10.4
97a -7.0936 100a -1.7749 2.59

18 singlet∆E (eV): 5.02Osc. strength : 6.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4773 100a -1.7749 11.55
94a -7.2834 101a -1.6996 13.85
95a -7.2656 101a -1.6996 25.33
96a -7.2450 100a -1.7749 14.5
96a -7.2450 101a -1.6996 24.16
97a -7.0936 101a -1.6996 6.4

19 singlet∆E (eV): 5.03Osc. strength : 1.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4773 100a -1.7749 1.8
94a -7.2834 101a -1.6996 2.27
95a -7.2656 100a -1.7749 23.35
95a -7.2656 101a -1.6996 22.93
96a -7.2450 100a -1.7749 42.62
96a -7.2450 101a -1.6996 3.75
97a -7.0936 101a -1.6996 1.35

20 singlet∆E (eV): 5.10Osc. strength : 3.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4773 100a -1.7749 3.74
94a -7.2834 100a -1.7749 14.9
94a -7.2834 101a -1.6996 54.26
95a -7.2656 100a -1.7749 1.79
95a -7.2656 101a -1.6996 15.81
96a -7.2450 101a -1.6996 6.47

21 singlet∆E (eV): 5.13Osc. strength : 3.29E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.7907 100a -1.7749 1.25
93a -7.4773 98a -2.4484 3.09
93a -7.4773 100a -1.7749 69.2
93a -7.4773 101a -1.6996 2.23
94a -7.2834 101a -1.6996 10.42
95a -7.2656 100a -1.7749 1.06
95a -7.2656 101a -1.6996 1.07
97a -7.0936 101a -1.6996 1.19
97a -7.0936 102a -1.0138 1.15

22 singlet∆E (eV): 5.18Osc. strength : 2.86E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.7095 98a -2.4484 2.9
93a -7.4773 101a -1.6996 85.59
95a -7.2656 100a -1.7749 1.48

23 singlet∆E (eV): 5.34Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.7907 100a -1.7749 94.4
93a -7.4773 100a -1.7749 1.21

24 singlet∆E (eV): 5.44Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.7907 100a -1.7749 1.08
92a -7.7907 101a -1.6996 87.49
97a -7.0936 102a -1.0138 8.4

25 singlet∆E (eV): 5.47Osc. strength : 2.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.7095 98a -2.4484 2.1
92a -7.7907 101a -1.6996 8.6
93a -7.4773 102a -1.0138 1.85
94a -7.2834 102a -1.0138 1.24
95a -7.2656 102a -1.0138 7.31
96a -7.2450 102a -1.0138 2.73
97a -7.0936 102a -1.0138 70.83

26 singlet∆E (eV): 5.48Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5394 99a -2.1499 1.18
89a -9.4491 98a -2.4484 2.19
89a -9.4491 99a -2.1499 2.21
90a -8.8863 99a -2.1499 1.36
91a -8.7095 98a -2.4484 79.01
93a -7.4773 101a -1.6996 3.3
97a -7.0936 102a -1.0138 1.15

27 singlet∆E (eV): 5.56Osc. strength : 4.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5394 98a -2.4484 1.17
88a -9.5394 99a -2.1499 2.79
89a -9.4491 98a -2.4484 27.71
89a -9.4491 99a -2.1499 30.01
89a -9.4491 100a -1.7749 5.12
89a -9.4491 101a -1.6996 6.11
90a -8.8863 98a -2.4484 15.41
91a -8.7095 98a -2.4484 2.9
91a -8.7095 99a -2.1499 3.27

28 singlet∆E (eV): 5.60Osc. strength : 3.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5394 98a -2.4484 4.52
88a -9.5394 100a -1.7749 1.21
89a -9.4491 98a -2.4484 3.49
89a -9.4491 99a -2.1499 8.32
89a -9.4491 101a -1.6996 1.26
90a -8.8863 98a -2.4484 57.21
91a -8.7095 98a -2.4484 2.24
94a -7.2834 102a -1.0138 3.5
95a -7.2656 102a -1.0138 7.71
96a -7.2450 102a -1.0138 3.48

29 singlet∆E (eV): 5.62Osc. strength : 1.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5394 98a -2.4484 37.38
88a -9.5394 99a -2.1499 28.1
88a -9.5394 100a -1.7749 12.47
89a -9.4491 98a -2.4484 6.86
89a -9.4491 99a -2.1499 2.97
89a -9.4491 100a -1.7749 1.73
90a -8.8863 98a -2.4484 3.82

30 singlet∆E (eV): 5.67Osc. strength : 3.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8863 98a -2.4484 10.99
91a -8.7095 99a -2.1499 6.87
92a -7.7907 102a -1.0138 4.36
93a -7.4773 102a -1.0138 6.49
94a -7.2834 102a -1.0138 12.53
95a -7.2656 102a -1.0138 25.21
96a -7.2450 102a -1.0138 21.54
97a -7.0936 102a -1.0138 4.75

31 singlet∆E (eV): 5.72Osc. strength : 8.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2834 102a -1.0138 2.94
95a -7.2656 102a -1.0138 25.43
96a -7.2450 102a -1.0138 68.91

32 singlet∆E (eV): 5.76Osc. strength : 4.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4773 102a -1.0138 1.48
94a -7.2834 102a -1.0138 67.95
95a -7.2656 102a -1.0138 25.11
96a -7.2450 102a -1.0138 1.25

33 singlet∆E (eV): 5.80Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8863 98a -2.4484 2.67
90a -8.8863 100a -1.7749 1.64
91a -8.7095 99a -2.1499 74.55
91a -8.7095 101a -1.6996 1.58
93a -7.4773 102a -1.0138 6.75
95a -7.2656 102a -1.0138 1.9
97a -7.0936 103a -0.4814 1.67

34 singlet∆E (eV): 5.80Osc. strength : 1.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.7095 99a -2.1499 1.1
93a -7.4773 102a -1.0138 1.42
93a -7.4773 104a -0.1748 1.65
94a -7.2834 102a -1.0138 1.26
97a -7.0936 103a -0.4814 81.31
97a -7.0936 104a -0.1748 4.07
97a -7.0936 107a 0.2605 1.04

35 singlet∆E (eV): 5.89Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.7095 99a -2.1499 3.08
92a -7.7907 102a -1.0138 18.71
93a -7.4773 102a -1.0138 64.05
94a -7.2834 102a -1.0138 1.03

36 singlet∆E (eV): 5.91Osc. strength : 1.09E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8863 99a -2.1499 1.05
92a -7.7907 102a -1.0138 51.85
93a -7.4773 102a -1.0138 12.11
94a -7.2834 102a -1.0138 6.45
95a -7.2656 102a -1.0138 3.46
95a -7.2656 103a -0.4814 1.61
97a -7.0936 102a -1.0138 4.61
97a -7.0936 117a 1.0538 3.27

37 singlet∆E (eV): 5.92Osc. strength : 1.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8863 99a -2.1499 76.45
90a -8.8863 100a -1.7749 1.88
90a -8.8863 101a -1.6996 2.95
91a -8.7095 100a -1.7749 9.27
91a -8.7095 101a -1.6996 1.46
92a -7.7907 102a -1.0138 1.38

38 singlet∆E (eV): 5.93Osc. strength : 2.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.2656 103a -0.4814 3.03
95a -7.2656 104a -0.1748 8.37
95a -7.2656 105a 0.0102 1.98
96a -7.2450 103a -0.4814 52.4
96a -7.2450 104a -0.1748 17.86
96a -7.2450 105a 0.0102 4.67
96a -7.2450 106a 0.0755 3.28
96a -7.2450 107a 0.2605 1.44

39 singlet∆E (eV): 5.95Osc. strength : 9.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.7907 102a -1.0138 1.42
93a -7.4773 104a -0.1748 1.14
94a -7.2834 102a -1.0138 1.14
94a -7.2834 103a -0.4814 21.92
94a -7.2834 104a -0.1748 9.28
94a -7.2834 105a 0.0102 1.48
94a -7.2834 106a 0.0755 7.09
95a -7.2656 103a -0.4814 33.75
95a -7.2656 104a -0.1748 1.99
95a -7.2656 106a 0.0755 3.25

40 singlet∆E (eV): 5.95Osc. strength : 2.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4773 104a -0.1748 3.9
93a -7.4773 106a 0.0755 1.24
94a -7.2834 103a -0.4814 39.48
94a -7.2834 104a -0.1748 5.12
94a -7.2834 106a 0.0755 1.49
95a -7.2656 103a -0.4814 29.99
96a -7.2450 103a -0.4814 3.45
97a -7.0936 104a -0.1748 1.79
97a -7.0936 106a 0.0755 4.71
97a -7.0936 107a 0.2605 1.08

41 singlet∆E (eV): 6.04Osc. strength : 3.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4773 103a -0.4814 38.75
93a -7.4773 104a -0.1748 1.47
95a -7.2656 104a -0.1748 9.83
95a -7.2656 105a 0.0102 1.04
95a -7.2656 106a 0.0755 1.52
96a -7.2450 104a -0.1748 3.41
97a -7.0936 104a -0.1748 23.54
97a -7.0936 105a 0.0102 2.95
97a -7.0936 106a 0.0755 4.3
97a -7.0936 107a 0.2605 3.3

42 singlet∆E (eV): 6.08Osc. strength : 9.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.7907 102a -1.0138 1.66
93a -7.4773 105a 0.0102 3.08
93a -7.4773 107a 0.2605 2.27
94a -7.2834 105a 0.0102 4.33
94a -7.2834 107a 0.2605 2.75
95a -7.2656 105a 0.0102 5.45
95a -7.2656 107a 0.2605 3.61
96a -7.2450 105a 0.0102 1.37
97a -7.0936 104a -0.1748 2.48
97a -7.0936 105a 0.0102 38.74

43 singlet∆E (eV): 6.11Osc. strength : 2.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5394 98a -2.4484 6.12
88a -9.5394 99a -2.1499 2.37
88a -9.5394 101a -1.6996 1.06
89a -9.4491 98a -2.4484 48.43
89a -9.4491 99a -2.1499 19.16
89a -9.4491 100a -1.7749 2.83
89a -9.4491 101a -1.6996 10.72
90a -8.8863 100a -1.7749 1.08
90a -8.8863 101a -1.6996 1.18
91a -8.7095 100a -1.7749 1.12

44 singlet∆E (eV): 6.18Osc. strength : 5.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5394 98a -2.4484 36.16
88a -9.5394 99a -2.1499 21.17
88a -9.5394 100a -1.7749 10.84
88a -9.5394 101a -1.6996 2.88
89a -9.4491 98a -2.4484 3.04
89a -9.4491 99a -2.1499 1.94
89a -9.4491 100a -1.7749 2.19
90a -8.8863 100a -1.7749 5.3
91a -8.7095 100a -1.7749 7.87
91a -8.7095 101a -1.6996 4.55

45 singlet∆E (eV): 6.28Osc. strength : 4.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5394 98a -2.4484 7.5
88a -9.5394 99a -2.1499 2.95
88a -9.5394 100a -1.7749 1.56
90a -8.8863 99a -2.1499 1.46
90a -8.8863 101a -1.6996 1.77
91a -8.7095 100a -1.7749 45.56
91a -8.7095 101a -1.6996 31.03

46 singlet∆E (eV): 6.29Osc. strength : 4.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.7095 100a -1.7749 3.35
91a -8.7095 101a -1.6996 3.02
93a -7.4773 103a -0.4814 9.13
94a -7.2834 104a -0.1748 4.29
95a -7.2656 104a -0.1748 5.01
95a -7.2656 106a 0.0755 1.36
96a -7.2450 104a -0.1748 1.06
97a -7.0936 103a -0.4814 5.68
97a -7.0936 104a -0.1748 49.35
97a -7.0936 107a 0.2605 2.46

47 singlet∆E (eV): 6.31Osc. strength : 1.34E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5394 98a -2.4484 1.09
89a -9.4491 98a -2.4484 2.22
90a -8.8863 99a -2.1499 2.8
90a -8.8863 100a -1.7749 8.31
90a -8.8863 101a -1.6996 2.7
91a -8.7095 99a -2.1499 1.39
91a -8.7095 100a -1.7749 23.29
91a -8.7095 101a -1.6996 38.9
96a -7.2450 103a -0.4814 1.53
97a -7.0936 104a -0.1748 4.37

48 singlet∆E (eV): 6.41Osc. strength : 2.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.4491 99a -2.1499 2.47
89a -9.4491 101a -1.6996 1.79
90a -8.8863 100a -1.7749 16.13
90a -8.8863 101a -1.6996 4.5
91a -8.7095 101a -1.6996 5.28
92a -7.7907 103a -0.4814 1.14
93a -7.4773 104a -0.1748 3.52
95a -7.2656 104a -0.1748 3.66
95a -7.2656 105a 0.0102 1.66
96a -7.2450 103a -0.4814 18.56

49 singlet∆E (eV): 6.41Osc. strength : 2.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5394 98a -2.4484 1.42
89a -9.4491 99a -2.1499 2.08
89a -9.4491 101a -1.6996 1.08
90a -8.8863 100a -1.7749 28.8
91a -8.7095 101a -1.6996 2.87
93a -7.4773 104a -0.1748 4.87
94a -7.2834 103a -0.4814 9.3
94a -7.2834 105a 0.0102 1.98
94a -7.2834 106a 0.0755 3.77
95a -7.2656 103a -0.4814 1.66

50 singlet∆E (eV): 6.42Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8863 100a -1.7749 14.35
93a -7.4773 104a -0.1748 2.12
95a -7.2656 103a -0.4814 17.99
95a -7.2656 104a -0.1748 2.69
95a -7.2656 106a 0.0755 5.49
96a -7.2450 103a -0.4814 11.77
96a -7.2450 104a -0.1748 21.04
96a -7.2450 105a 0.0102 1.94
96a -7.2450 107a 0.2605 1.56
96a -7.2450 109a 0.5635 1.54

51 singlet∆E (eV): 6.43Osc. strength : 3.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.7907 103a -0.4814 37.49
92a -7.7907 106a 0.0755 3.56
92a -7.7907 107a 0.2605 6.23
92a -7.7907 110a 0.5888 1.37
93a -7.4773 103a -0.4814 16.99
93a -7.4773 106a 0.0755 2.58
94a -7.2834 103a -0.4814 2.06
94a -7.2834 104a -0.1748 5.79
94a -7.2834 106a 0.0755 3.06
95a -7.2656 104a -0.1748 5.57

52 singlet∆E (eV): 6.46Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5394 100a -1.7749 1.68
89a -9.4491 99a -2.1499 9.17
89a -9.4491 100a -1.7749 3.2
89a -9.4491 101a -1.6996 11.53
90a -8.8863 101a -1.6996 14.46
92a -7.7907 103a -0.4814 1.04
94a -7.2834 103a -0.4814 11.31
94a -7.2834 104a -0.1748 5.29
94a -7.2834 105a 0.0102 2.53
94a -7.2834 106a 0.0755 8.06

53 singlet∆E (eV): 6.49Osc. strength : 1.18E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5394 99a -2.1499 2.09
88a -9.5394 100a -1.7749 2.76
89a -9.4491 99a -2.1499 11.85
89a -9.4491 100a -1.7749 5.58
89a -9.4491 101a -1.6996 21.68
90a -8.8863 100a -1.7749 12.99
90a -8.8863 101a -1.6996 1.18
91a -8.7095 101a -1.6996 1.11
94a -7.2834 103a -0.4814 7.05
94a -7.2834 104a -0.1748 7.62

54 singlet∆E (eV): 6.50Osc. strength : 3.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5394 99a -2.1499 2.23
88a -9.5394 100a -1.7749 4.38
89a -9.4491 99a -2.1499 1.34
89a -9.4491 101a -1.6996 3.12
90a -8.8863 101a -1.6996 17.46
92a -7.7907 103a -0.4814 10.96
92a -7.7907 106a 0.0755 1.01
92a -7.7907 107a 0.2605 3.82
93a -7.4773 103a -0.4814 11.67
93a -7.4773 104a -0.1748 3.12

55 singlet∆E (eV): 6.51Osc. strength : 1.14E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5394 99a -2.1499 2.12
88a -9.5394 100a -1.7749 5.18
89a -9.4491 99a -2.1499 2.58
89a -9.4491 101a -1.6996 5.54
90a -8.8863 101a -1.6996 22.88
92a -7.7907 103a -0.4814 2.02
93a -7.4773 104a -0.1748 1.91
93a -7.4773 108a 0.3735 1.16
94a -7.2834 103a -0.4814 2.49
94a -7.2834 104a -0.1748 10.94

56 singlet∆E (eV): 6.52Osc. strength : 5.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5394 99a -2.1499 16.01
88a -9.5394 100a -1.7749 20.82
88a -9.5394 101a -1.6996 3
89a -9.4491 100a -1.7749 4.2
92a -7.7907 103a -0.4814 1.86
92a -7.7907 105a 0.0102 5.9
92a -7.7907 107a 0.2605 8.16
92a -7.7907 110a 0.5888 1.77
93a -7.4773 103a -0.4814 7.01
95a -7.2656 105a 0.0102 2.22

57 singlet∆E (eV): 6.52Osc. strength : 7.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5394 99a -2.1499 13.76
88a -9.5394 100a -1.7749 13.8
88a -9.5394 101a -1.6996 4.09
89a -9.4491 100a -1.7749 7.49
89a -9.4491 101a -1.6996 2.02
90a -8.8863 99a -2.1499 1.1
90a -8.8863 101a -1.6996 17.14
92a -7.7907 103a -0.4814 1.01
92a -7.7907 105a 0.0102 5.43
92a -7.7907 107a 0.2605 6.59

58 singlet∆E (eV): 6.53Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5394 99a -2.1499 1.07
88a -9.5394 100a -1.7749 1.66
90a -8.8863 101a -1.6996 1.8
92a -7.7907 105a 0.0102 2.62
92a -7.7907 107a 0.2605 1.37
93a -7.4773 104a -0.1748 5.65
93a -7.4773 105a 0.0102 2.55
93a -7.4773 106a 0.0755 1.36
94a -7.2834 104a -0.1748 1.49
94a -7.2834 106a 0.0755 3.62

59 singlet∆E (eV): 6.55Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.7907 103a -0.4814 22.78
92a -7.7907 104a -0.1748 2.93
92a -7.7907 105a 0.0102 23.37
92a -7.7907 106a 0.0755 2.65
92a -7.7907 107a 0.2605 11.18
92a -7.7907 110a 0.5888 3.18
93a -7.4773 103a -0.4814 3.39
93a -7.4773 105a 0.0102 5.78
94a -7.2834 106a 0.0755 1.74
95a -7.2656 106a 0.0755 3.21

60 singlet∆E (eV): 6.62Osc. strength : 6.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8863 101a -1.6996 1.35
93a -7.4773 104a -0.1748 3.87
94a -7.2834 104a -0.1748 1.65
95a -7.2656 106a 0.0755 2.43
95a -7.2656 108a 0.3735 5.95
95a -7.2656 112a 0.7236 1.65
96a -7.2450 104a -0.1748 9.52
96a -7.2450 105a 0.0102 39.8
96a -7.2450 107a 0.2605 5.97
96a -7.2450 108a 0.3735 5.5

61 singlet∆E (eV): 6.63Osc. strength : 1.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4773 104a -0.1748 4.44
93a -7.4773 106a 0.0755 3.5
94a -7.2834 104a -0.1748 1.87
94a -7.2834 105a 0.0102 1.25
95a -7.2656 104a -0.1748 6.55
95a -7.2656 105a 0.0102 32.89
95a -7.2656 106a 0.0755 1.3
95a -7.2656 107a 0.2605 8.53
96a -7.2450 105a 0.0102 1.89
96a -7.2450 106a 0.0755 1.18

62 singlet∆E (eV): 6.63Osc. strength : 3.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4773 104a -0.1748 1.17
94a -7.2834 104a -0.1748 24.51
94a -7.2834 105a 0.0102 17.61
94a -7.2834 106a 0.0755 20.31
94a -7.2834 107a 0.2605 5.5
94a -7.2834 108a 0.3735 5.36
94a -7.2834 111a 0.6099 1.07
94a -7.2834 113a 0.7463 1.19
95a -7.2656 104a -0.1748 3.23
97a -7.0936 108a 0.3735 3.2

63 singlet∆E (eV): 6.66Osc. strength : 2.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.7907 105a 0.0102 1.12
93a -7.4773 104a -0.1748 21.94
93a -7.4773 105a 0.0102 7.52
93a -7.4773 106a 0.0755 2.28
93a -7.4773 107a 0.2605 1.05
94a -7.2834 105a 0.0102 4.64
95a -7.2656 104a -0.1748 2.05
95a -7.2656 105a 0.0102 3.39
95a -7.2656 106a 0.0755 4.92
95a -7.2656 108a 0.3735 2.39

64 singlet∆E (eV): 6.73Osc. strength : 1.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2834 104a -0.1748 5.27
94a -7.2834 106a 0.0755 5.96
94a -7.2834 107a 0.2605 1.31
94a -7.2834 108a 0.3735 2.83
94a -7.2834 110a 0.5888 1.88
94a -7.2834 111a 0.6099 16.28
94a -7.2834 113a 0.7463 37.2
95a -7.2656 111a 0.6099 2.84
95a -7.2656 113a 0.7463 7.71
96a -7.2450 111a 0.6099 1.44

65 singlet∆E (eV): 6.73Osc. strength : 5.83E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.2656 104a -0.1748 1.67
95a -7.2656 105a 0.0102 1.1
95a -7.2656 106a 0.0755 3.61
95a -7.2656 107a 0.2605 1.01
95a -7.2656 112a 0.7236 16.25
96a -7.2450 104a -0.1748 4.95
96a -7.2450 105a 0.0102 2.18
96a -7.2450 106a 0.0755 6.81
96a -7.2450 107a 0.2605 2.1
96a -7.2450 110a 0.5888 1.28

66 singlet∆E (eV): 6.74Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4773 104a -0.1748 8.59
93a -7.4773 105a 0.0102 2.3
93a -7.4773 112a 0.7236 1.58
94a -7.2834 104a -0.1748 1.54
94a -7.2834 105a 0.0102 1.62
94a -7.2834 106a 0.0755 5.65
95a -7.2656 105a 0.0102 3.6
95a -7.2656 106a 0.0755 4.25
95a -7.2656 111a 0.6099 2.53
95a -7.2656 113a 0.7463 3.36

67 singlet∆E (eV): 6.76Osc. strength : 1.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4773 104a -0.1748 14.65
93a -7.4773 106a 0.0755 8.29
93a -7.4773 107a 0.2605 6.02
93a -7.4773 112a 0.7236 1.9
94a -7.2834 105a 0.0102 2.13
94a -7.2834 110a 0.5888 1.39
95a -7.2656 105a 0.0102 3.07
95a -7.2656 107a 0.2605 3.75
95a -7.2656 110a 0.5888 2.7
96a -7.2450 105a 0.0102 1.85

68 singlet∆E (eV): 6.78Osc. strength : 2.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4773 104a -0.1748 1.22
94a -7.2834 108a 0.3735 1.17
95a -7.2656 105a 0.0102 4.8
95a -7.2656 106a 0.0755 8.72
95a -7.2656 107a 0.2605 3.28
95a -7.2656 108a 0.3735 3.06
95a -7.2656 109a 0.5635 1.77
95a -7.2656 111a 0.6099 1.3
95a -7.2656 112a 0.7236 2.18
96a -7.2450 104a -0.1748 4.4

69 singlet∆E (eV): 6.79Osc. strength : 9.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4773 105a 0.0102 2.48
93a -7.4773 106a 0.0755 3.67
93a -7.4773 107a 0.2605 2.81
93a -7.4773 110a 0.5888 1.4
93a -7.4773 111a 0.6099 1.89
93a -7.4773 112a 0.7236 1.8
93a -7.4773 113a 0.7463 3.46
94a -7.2834 105a 0.0102 1.71
94a -7.2834 108a 0.3735 6.04
94a -7.2834 110a 0.5888 1.43

70 singlet∆E (eV): 6.80Osc. strength : 5.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2834 105a 0.0102 33.25
94a -7.2834 106a 0.0755 16.28
94a -7.2834 107a 0.2605 1.61
94a -7.2834 108a 0.3735 1.29
94a -7.2834 109a 0.5635 5.92
94a -7.2834 113a 0.7463 3.99
94a -7.2834 114a 0.8207 1.37
95a -7.2656 105a 0.0102 8.06
95a -7.2656 106a 0.0755 4.16
95a -7.2656 107a 0.2605 1.27

71 singlet∆E (eV): 6.83Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4773 105a 0.0102 4.25
93a -7.4773 107a 0.2605 2.74
93a -7.4773 108a 0.3735 6.03
93a -7.4773 112a 0.7236 7.93
94a -7.2834 107a 0.2605 1.99
95a -7.2656 105a 0.0102 3.52
95a -7.2656 106a 0.0755 1.44
95a -7.2656 107a 0.2605 5.04
95a -7.2656 108a 0.3735 3.08
95a -7.2656 109a 0.5635 1.36

72 singlet∆E (eV): 6.86Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4773 105a 0.0102 24.77
93a -7.4773 106a 0.0755 3.34
93a -7.4773 109a 0.5635 1.6
93a -7.4773 112a 0.7236 7.58
93a -7.4773 113a 0.7463 2.71
94a -7.2834 106a 0.0755 1.24
94a -7.2834 113a 0.7463 1.48
95a -7.2656 106a 0.0755 5.18
95a -7.2656 108a 0.3735 1.04
95a -7.2656 112a 0.7236 2.95

73 singlet∆E (eV): 6.89Osc. strength : 1.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.1481 98a -2.4484 90.63
87a -10.1481 99a -2.1499 2.88
92a -7.7907 104a -0.1748 1.16

74 singlet∆E (eV): 6.91Osc. strength : 5.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.1481 98a -2.4484 1.62
91a -8.7095 102a -1.0138 3.81
93a -7.4773 105a 0.0102 1.24
93a -7.4773 106a 0.0755 20.48
93a -7.4773 113a 0.7463 1.98
93a -7.4773 114a 0.8207 1.01
94a -7.2834 107a 0.2605 3.45
94a -7.2834 111a 0.6099 1.04
94a -7.2834 113a 0.7463 1.88
95a -7.2656 105a 0.0102 3.66

75 singlet∆E (eV): 6.92Osc. strength : 1.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.7095 102a -1.0138 56.21
95a -7.2656 105a 0.0102 1.13
95a -7.2656 106a 0.0755 2.34
95a -7.2656 107a 0.2605 7.02
96a -7.2450 105a 0.0102 3.46
96a -7.2450 106a 0.0755 4.16
96a -7.2450 107a 0.2605 15.97
96a -7.2450 114a 0.8207 1.49

76 singlet∆E (eV): 6.93Osc. strength : 4.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.7095 102a -1.0138 36.09
93a -7.4773 106a 0.0755 7.91
94a -7.2834 107a 0.2605 1.47
95a -7.2656 106a 0.0755 3.8
95a -7.2656 107a 0.2605 11.45
95a -7.2656 108a 0.3735 1.11
96a -7.2450 105a 0.0102 3.23
96a -7.2450 106a 0.0755 3.75
96a -7.2450 107a 0.2605 13.51
96a -7.2450 114a 0.8207 1.32

77 singlet∆E (eV): 6.94Osc. strength : 1.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.7907 103a -0.4814 4.52
92a -7.7907 104a -0.1748 68.85
92a -7.7907 107a 0.2605 1.77
92a -7.7907 109a 0.5635 2.49
92a -7.7907 110a 0.5888 2.03
93a -7.4773 106a 0.0755 1.5
95a -7.2656 107a 0.2605 2
97a -7.0936 110a 0.5888 1.46
97a -7.0936 115a 0.8832 1.68
97a -7.0936 117a 1.0538 1.34

78 singlet∆E (eV): 6.96Osc. strength : 6.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.7907 104a -0.1748 2.14
93a -7.4773 105a 0.0102 1.08
94a -7.2834 104a -0.1748 1.41
94a -7.2834 105a 0.0102 8.83
94a -7.2834 106a 0.0755 1.1
94a -7.2834 107a 0.2605 3.05
94a -7.2834 108a 0.3735 6.45
94a -7.2834 110a 0.5888 1.33
94a -7.2834 111a 0.6099 1.48
94a -7.2834 113a 0.7463 1.97

79 singlet∆E (eV): 6.97Osc. strength : 1.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5394 100a -1.7749 10.3
88a -9.5394 101a -1.6996 1.23
89a -9.4491 100a -1.7749 60.08
89a -9.4491 101a -1.6996 25.5

80 singlet∆E (eV): 6.98Osc. strength : 4.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4773 104a -0.1748 2.66
93a -7.4773 105a 0.0102 2.23
93a -7.4773 106a 0.0755 3.44
93a -7.4773 113a 0.7463 1.24
94a -7.2834 105a 0.0102 3.97
94a -7.2834 107a 0.2605 11.71
94a -7.2834 108a 0.3735 4.04
94a -7.2834 110a 0.5888 4.72
95a -7.2656 108a 0.3735 6.23
95a -7.2656 110a 0.5888 1.6

81 singlet∆E (eV): 6.99Osc. strength : 3.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8863 102a -1.0138 2.41
92a -7.7907 104a -0.1748 1.01
93a -7.4773 104a -0.1748 3
93a -7.4773 106a 0.0755 3.66
94a -7.2834 107a 0.2605 6.35
94a -7.2834 108a 0.3735 3.83
94a -7.2834 109a 0.5635 1.71
94a -7.2834 110a 0.5888 4.09
95a -7.2656 109a 0.5635 1.94
97a -7.0936 109a 0.5635 43.9

82 singlet∆E (eV): 7.02Osc. strength : 6.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8863 102a -1.0138 4.37
92a -7.7907 104a -0.1748 1.56
93a -7.4773 104a -0.1748 1.31
93a -7.4773 105a 0.0102 10.43
93a -7.4773 106a 0.0755 6.9
93a -7.4773 107a 0.2605 1.71
93a -7.4773 108a 0.3735 1.27
93a -7.4773 113a 0.7463 1.25
94a -7.2834 107a 0.2605 2.26
94a -7.2834 108a 0.3735 1.61

83 singlet∆E (eV): 7.02Osc. strength : 1.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4773 105a 0.0102 7.3
93a -7.4773 107a 0.2605 3.95
94a -7.2834 108a 0.3735 2.71
95a -7.2656 105a 0.0102 3.98
95a -7.2656 109a 0.5635 2.92
95a -7.2656 113a 0.7463 1.62
95a -7.2656 115a 0.8832 1.36
96a -7.2450 105a 0.0102 1.93
96a -7.2450 106a 0.0755 3.62
96a -7.2450 107a 0.2605 3.66

84 singlet∆E (eV): 7.03Osc. strength : 5.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.1481 102a -1.0138 1.1
90a -8.8863 102a -1.0138 85.09
92a -7.7907 104a -0.1748 1.62
93a -7.4773 105a 0.0102 2.06

85 singlet∆E (eV): 7.05Osc. strength : 1.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4773 106a 0.0755 1.73
93a -7.4773 107a 0.2605 4.18
94a -7.2834 105a 0.0102 1.05
94a -7.2834 108a 0.3735 1.01
95a -7.2656 108a 0.3735 18.19
96a -7.2450 105a 0.0102 4.66
96a -7.2450 106a 0.0755 1.7
96a -7.2450 108a 0.3735 8.71
96a -7.2450 109a 0.5635 9.16
96a -7.2450 115a 0.8832 1.62

86 singlet∆E (eV): 7.08Osc. strength : 2.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5394 100a -1.7749 8.49
88a -9.5394 101a -1.6996 80.58
89a -9.4491 100a -1.7749 1.69
89a -9.4491 101a -1.6996 4.21

87 singlet∆E (eV): 7.09Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5394 101a -1.6996 2.36
92a -7.7907 106a 0.0755 4.4
93a -7.4773 105a 0.0102 7.52
93a -7.4773 106a 0.0755 3.17
93a -7.4773 108a 0.3735 6.73
93a -7.4773 111a 0.6099 1.32
94a -7.2834 110a 0.5888 6.18
95a -7.2656 107a 0.2605 1.88
95a -7.2656 108a 0.3735 3.22
95a -7.2656 109a 0.5635 3.2

88 singlet∆E (eV): 7.12Osc. strength : 6.45E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.7907 103a -0.4814 3.06
92a -7.7907 104a -0.1748 2.8
92a -7.7907 105a 0.0102 12.78
92a -7.7907 106a 0.0755 10.86
92a -7.7907 107a 0.2605 2.62
92a -7.7907 110a 0.5888 1.06
93a -7.4773 107a 0.2605 21.4
93a -7.4773 109a 0.5635 1.12
94a -7.2834 107a 0.2605 11.26
94a -7.2834 108a 0.3735 6.16

89 singlet∆E (eV): 7.13Osc. strength : 5.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.7907 103a -0.4814 6.64
92a -7.7907 105a 0.0102 3.29
92a -7.7907 106a 0.0755 34.92
92a -7.7907 107a 0.2605 3.1
92a -7.7907 110a 0.5888 1.8
92a -7.7907 116a 0.9024 1.02
93a -7.4773 107a 0.2605 6.58
93a -7.4773 109a 0.5635 1.22
94a -7.2834 107a 0.2605 3.69
94a -7.2834 108a 0.3735 4.97

90 singlet∆E (eV): 7.13Osc. strength : 3.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4773 107a 0.2605 6.59
94a -7.2834 107a 0.2605 28.96
94a -7.2834 108a 0.3735 11.73
94a -7.2834 109a 0.5635 3.08
94a -7.2834 110a 0.5888 3.9
95a -7.2656 107a 0.2605 13.33
95a -7.2656 108a 0.3735 7.23
95a -7.2656 110a 0.5888 3.58
95a -7.2656 116a 0.9024 1.52
96a -7.2450 107a 0.2605 4.46

91 singlet∆E (eV): 7.15Osc. strength : 1.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.2656 111a 0.6099 5.01
95a -7.2656 113a 0.7463 1.51
95a -7.2656 115a 0.8832 2.43
96a -7.2450 104a -0.1748 1.25
96a -7.2450 108a 0.3735 8.01
96a -7.2450 109a 0.5635 2.24
96a -7.2450 110a 0.5888 17.73
96a -7.2450 111a 0.6099 32.6
96a -7.2450 112a 0.7236 2.5
96a -7.2450 113a 0.7463 6.02

92 singlet∆E (eV): 7.17Osc. strength : 1.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.7907 106a 0.0755 5.73
93a -7.4773 105a 0.0102 1.31
93a -7.4773 107a 0.2605 1.81
93a -7.4773 108a 0.3735 2.76
94a -7.2834 107a 0.2605 1.22
94a -7.2834 108a 0.3735 1.34
94a -7.2834 109a 0.5635 1.86
94a -7.2834 110a 0.5888 3.11
95a -7.2656 108a 0.3735 7.38
95a -7.2656 109a 0.5635 13.85

93 singlet∆E (eV): 7.18Osc. strength : 4.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.1481 98a -2.4484 2.64
87a -10.1481 99a -2.1499 91.61

94 singlet∆E (eV): 7.19Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.7907 105a 0.0102 14.49
92a -7.7907 106a 0.0755 8.15
92a -7.7907 107a 0.2605 8.69
92a -7.7907 110a 0.5888 1.2
92a -7.7907 111a 0.6099 2.49
93a -7.4773 106a 0.0755 2.34
94a -7.2834 108a 0.3735 3.15
94a -7.2834 109a 0.5635 1.42
94a -7.2834 110a 0.5888 2.96
94a -7.2834 111a 0.6099 1.31

95 singlet∆E (eV): 7.20Osc. strength : 2.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.1481 99a -2.1499 1.28
92a -7.7907 104a -0.1748 1.03
92a -7.7907 105a 0.0102 7.76
92a -7.7907 106a 0.0755 2.92
92a -7.7907 107a 0.2605 4.81
92a -7.7907 111a 0.6099 1.3
93a -7.4773 107a 0.2605 2.72
93a -7.4773 108a 0.3735 2.55
94a -7.2834 105a 0.0102 1.1
94a -7.2834 108a 0.3735 4.52

96 singlet∆E (eV): 7.22Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.7907 105a 0.0102 3.57
92a -7.7907 106a 0.0755 6.49
92a -7.7907 107a 0.2605 2.25
93a -7.4773 106a 0.0755 3.7
93a -7.4773 107a 0.2605 2.75
93a -7.4773 108a 0.3735 3.37
93a -7.4773 109a 0.5635 1.34
93a -7.4773 111a 0.6099 3.18
93a -7.4773 113a 0.7463 1.5
94a -7.2834 109a 0.5635 5.48

97 singlet∆E (eV): 7.24Osc. strength : 9.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.7907 105a 0.0102 1.7
92a -7.7907 106a 0.0755 1.19
92a -7.7907 107a 0.2605 3.06
92a -7.7907 110a 0.5888 1.12
93a -7.4773 107a 0.2605 10.31
93a -7.4773 110a 0.5888 2.51
93a -7.4773 115a 0.8832 1.09
93a -7.4773 116a 0.9024 1.68
94a -7.2834 109a 0.5635 1.26
94a -7.2834 110a 0.5888 6.39

98 singlet∆E (eV): 7.27Osc. strength : 8.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4773 106a 0.0755 1.13
93a -7.4773 107a 0.2605 1.66
93a -7.4773 109a 0.5635 1.41
93a -7.4773 110a 0.5888 1.78
93a -7.4773 111a 0.6099 2.8
93a -7.4773 116a 0.9024 1.05
94a -7.2834 108a 0.3735 1.18
94a -7.2834 109a 0.5635 2
94a -7.2834 110a 0.5888 1.53
94a -7.2834 114a 0.8207 1.84

99 singlet∆E (eV): 7.27Osc. strength : 5.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4773 106a 0.0755 1.03
93a -7.4773 107a 0.2605 1.57
93a -7.4773 108a 0.3735 3.57
94a -7.2834 109a 0.5635 2.36
94a -7.2834 114a 0.8207 1.47
95a -7.2656 108a 0.3735 1.96
95a -7.2656 109a 0.5635 3.93
95a -7.2656 114a 0.8207 2.89
95a -7.2656 116a 0.9024 1.38
96a -7.2450 106a 0.0755 1.25

100 singlet∆E (eV): 7.28Osc. strength : 2.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.7907 106a 0.0755 1.31
92a -7.7907 108a 0.3735 1.07
93a -7.4773 105a 0.0102 1.34
93a -7.4773 108a 0.3735 21.29
93a -7.4773 110a 0.5888 4.36
93a -7.4773 111a 0.6099 6.73
93a -7.4773 112a 0.7236 1.56
93a -7.4773 113a 0.7463 1.4
94a -7.2834 108a 0.3735 5.09
94a -7.2834 109a 0.5635 4.5

101 singlet∆E (eV): 7.29Osc. strength : 6.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2834 106a 0.0755 4.19
94a -7.2834 108a 0.3735 10.15
94a -7.2834 109a 0.5635 26.22
94a -7.2834 110a 0.5888 8.43
94a -7.2834 116a 0.9024 2.19
95a -7.2656 106a 0.0755 1.62
95a -7.2656 108a 0.3735 6.37
95a -7.2656 109a 0.5635 5.24
95a -7.2656 110a 0.5888 2.07
95a -7.2656 114a 0.8207 3.86

102 singlet∆E (eV): 7.31Osc. strength : 7.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4773 108a 0.3735 9.78
94a -7.2834 114a 0.8207 1.45
95a -7.2656 110a 0.5888 3.29
95a -7.2656 114a 0.8207 8.15
96a -7.2450 106a 0.0755 1.2
96a -7.2450 108a 0.3735 3.63
96a -7.2450 109a 0.5635 2.34
96a -7.2450 110a 0.5888 20.58
96a -7.2450 111a 0.6099 3.21
96a -7.2450 113a 0.7463 1.85

103 singlet∆E (eV): 7.31Osc. strength : 1.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.7095 103a -0.4814 1.4
93a -7.4773 108a 0.3735 17.56
93a -7.4773 109a 0.5635 2.05
93a -7.4773 115a 0.8832 1.09
94a -7.2834 108a 0.3735 3.79
94a -7.2834 110a 0.5888 1.4
94a -7.2834 111a 0.6099 1.29
94a -7.2834 114a 0.8207 1.56
95a -7.2656 108a 0.3735 1.69
95a -7.2656 109a 0.5635 4.35

104 singlet∆E (eV): 7.32Osc. strength : 3.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4773 109a 0.5635 11.02
93a -7.4773 110a 0.5888 1.12
94a -7.2834 105a 0.0102 1.4
94a -7.2834 107a 0.2605 1.2
94a -7.2834 109a 0.5635 1.29
94a -7.2834 110a 0.5888 1.78
94a -7.2834 111a 0.6099 2.81
94a -7.2834 114a 0.8207 27.82
94a -7.2834 115a 0.8832 3.64
94a -7.2834 116a 0.9024 5.88

105 singlet∆E (eV): 7.35Osc. strength : 3.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4773 108a 0.3735 1.33
93a -7.4773 109a 0.5635 11.28
93a -7.4773 110a 0.5888 3.12
93a -7.4773 111a 0.6099 4.6
93a -7.4773 114a 0.8207 2.87
93a -7.4773 115a 0.8832 1.01
93a -7.4773 116a 0.9024 1.57
94a -7.2834 111a 0.6099 1
94a -7.2834 115a 0.8832 1.16
95a -7.2656 110a 0.5888 7.86

106 singlet∆E (eV): 7.38Osc. strength : 3.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.7095 103a -0.4814 7.95
93a -7.4773 109a 0.5635 2.51
94a -7.2834 111a 0.6099 1.69
94a -7.2834 113a 0.7463 2.71
94a -7.2834 114a 0.8207 8.12
94a -7.2834 115a 0.8832 2.87
94a -7.2834 116a 0.9024 2.83
95a -7.2656 111a 0.6099 2.26
97a -7.0936 111a 0.6099 5.55
97a -7.0936 112a 0.7236 1.85

107 singlet∆E (eV): 7.38Osc. strength : 3.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8863 104a -0.1748 1.68
90a -8.8863 105a 0.0102 1.09
91a -8.7095 103a -0.4814 63.23
91a -8.7095 105a 0.0102 1.37
92a -7.7907 108a 0.3735 8.04
97a -7.0936 113a 0.7463 3.25
97a -7.0936 114a 0.8207 1.31

108 singlet∆E (eV): 7.40Osc. strength : 6.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7041 98a -2.4484 2.46
86a -10.6084 98a -2.4484 10.29
87a -10.1481 102a -1.0138 2.35
91a -8.7095 103a -0.4814 10.44
92a -7.7907 104a -0.1748 1.51
92a -7.7907 107a 0.2605 1.77
92a -7.7907 108a 0.3735 37.99
92a -7.7907 110a 0.5888 2.79
92a -7.7907 112a 0.7236 2.53
92a -7.7907 113a 0.7463 1.07

109 singlet∆E (eV): 7.40Osc. strength : 6.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.6084 98a -2.4484 5.16
92a -7.7907 108a 0.3735 1.28
93a -7.4773 109a 0.5635 13.46
93a -7.4773 110a 0.5888 1.35
93a -7.4773 112a 0.7236 1.92
93a -7.4773 114a 0.8207 2.59
94a -7.2834 110a 0.5888 1.41
94a -7.2834 111a 0.6099 1.32
94a -7.2834 113a 0.7463 1.6
94a -7.2834 114a 0.8207 3.09

110 singlet∆E (eV): 7.41Osc. strength : 4.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.1087 98a -2.4484 1.31
85a -10.7041 98a -2.4484 5.07
85a -10.7041 99a -2.1499 1.59
86a -10.6084 98a -2.4484 34.1
92a -7.7907 108a 0.3735 3.65
93a -7.4773 109a 0.5635 2.07
93a -7.4773 110a 0.5888 4.48
94a -7.2834 113a 0.7463 2.14
94a -7.2834 114a 0.8207 2.58
94a -7.2834 115a 0.8832 2.2

111 singlet∆E (eV): 7.42Osc. strength : 5.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7041 98a -2.4484 1.27
85a -10.7041 99a -2.1499 1.27
86a -10.6084 98a -2.4484 19.47
92a -7.7907 108a 0.3735 4.88
93a -7.4773 107a 0.2605 1.1
93a -7.4773 109a 0.5635 8.56
93a -7.4773 110a 0.5888 17.12
93a -7.4773 114a 0.8207 1.26
94a -7.2834 114a 0.8207 1.97
95a -7.2656 110a 0.5888 2.11

112 singlet∆E (eV): 7.44Osc. strength : 8.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7041 98a -2.4484 1.17
86a -10.6084 98a -2.4484 1.06
94a -7.2834 106a 0.0755 1.37
94a -7.2834 108a 0.3735 1.9
94a -7.2834 109a 0.5635 3.07
94a -7.2834 110a 0.5888 2.95
94a -7.2834 111a 0.6099 38.56
94a -7.2834 113a 0.7463 14.77
94a -7.2834 114a 0.8207 1.39
94a -7.2834 115a 0.8832 5.86

113 singlet∆E (eV): 7.46Osc. strength : 2.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8863 103a -0.4814 1.22
92a -7.7907 107a 0.2605 2.27
93a -7.4773 109a 0.5635 4.48
93a -7.4773 110a 0.5888 24.92
93a -7.4773 111a 0.6099 1.14
93a -7.4773 113a 0.7463 1.42
93a -7.4773 114a 0.8207 8.11
94a -7.2834 114a 0.8207 1.97
94a -7.2834 116a 0.9024 1.67
95a -7.2656 109a 0.5635 1.03

114 singlet∆E (eV): 7.48Osc. strength : 4.86E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.2656 110a 0.5888 10.13
95a -7.2656 111a 0.6099 3.39
95a -7.2656 114a 0.8207 7.05
96a -7.2450 110a 0.5888 30.7
96a -7.2450 111a 0.6099 8.98
96a -7.2450 114a 0.8207 25.27
96a -7.2450 121a 1.5030 1.32

115 singlet∆E (eV): 7.50Osc. strength : 2.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7041 98a -2.4484 30.12
85a -10.7041 99a -2.1499 1.1
86a -10.6084 98a -2.4484 6.9
86a -10.6084 99a -2.1499 1.81
87a -10.1481 102a -1.0138 1.5
90a -8.8863 103a -0.4814 7.44
91a -8.7095 104a -0.1748 1.02
92a -7.7907 106a 0.0755 1.05
92a -7.7907 109a 0.5635 1.77
93a -7.4773 109a 0.5635 1.76

116 singlet∆E (eV): 7.51Osc. strength : 7.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7041 98a -2.4484 35.99
86a -10.6084 98a -2.4484 2.29
86a -10.6084 99a -2.1499 5.74
90a -8.8863 103a -0.4814 10.37
92a -7.7907 106a 0.0755 1
92a -7.7907 109a 0.5635 2.69
93a -7.4773 111a 0.6099 3.88
93a -7.4773 112a 0.7236 1.03
93a -7.4773 113a 0.7463 1.23
95a -7.2656 112a 0.7236 3.75

117 singlet∆E (eV): 7.52Osc. strength : 2.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.1481 102a -1.0138 1.58
90a -8.8863 103a -0.4814 9.06
91a -8.7095 104a -0.1748 1.15
92a -7.7907 109a 0.5635 2.5
93a -7.4773 110a 0.5888 1.08
93a -7.4773 112a 0.7236 2.28
93a -7.4773 114a 0.8207 3.67
94a -7.2834 112a 0.7236 2.16
95a -7.2656 109a 0.5635 1.49
95a -7.2656 112a 0.7236 12.67

118 singlet∆E (eV): 7.53Osc. strength : 4.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.1481 102a -1.0138 2.41
90a -8.8863 103a -0.4814 39.16
91a -8.7095 104a -0.1748 4.71
91a -8.7095 105a 0.0102 1.76
92a -7.7907 108a 0.3735 1.06
92a -7.7907 116a 0.9024 1.2
93a -7.4773 108a 0.3735 1.2
93a -7.4773 109a 0.5635 1.43
93a -7.4773 110a 0.5888 5.85
93a -7.4773 111a 0.6099 2.22

119 singlet∆E (eV): 7.54Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8863 103a -0.4814 7.01
92a -7.7907 104a -0.1748 1.17
92a -7.7907 109a 0.5635 3.69
93a -7.4773 109a 0.5635 8.83
93a -7.4773 113a 0.7463 1.9
93a -7.4773 114a 0.8207 4.67
93a -7.4773 116a 0.9024 1.08
94a -7.2834 111a 0.6099 1.5
94a -7.2834 114a 0.8207 2.76
94a -7.2834 115a 0.8832 1.33

120 singlet∆E (eV): 7.56Osc. strength : 2.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7041 98a -2.4484 2.38
86a -10.6084 99a -2.1499 1.08
93a -7.4773 114a 0.8207 1.15
94a -7.2834 111a 0.6099 1.21
94a -7.2834 112a 0.7236 4.81
94a -7.2834 113a 0.7463 1.94
94a -7.2834 115a 0.8832 2.16
94a -7.2834 116a 0.9024 2.75
95a -7.2656 112a 0.7236 3.62
95a -7.2656 114a 0.8207 1.01

121 singlet∆E (eV): 7.57Osc. strength : 5.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8863 103a -0.4814 2.1
92a -7.7907 107a 0.2605 1.9
92a -7.7907 109a 0.5635 3.29
92a -7.7907 110a 0.5888 2.39
93a -7.4773 111a 0.6099 21.6
93a -7.4773 113a 0.7463 1.99
93a -7.4773 114a 0.8207 1.13
94a -7.2834 111a 0.6099 2.75
94a -7.2834 112a 0.7236 3.76
94a -7.2834 113a 0.7463 3.26

122 singlet∆E (eV): 7.58Osc. strength : 7.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.1481 102a -1.0138 3.18
88a -9.5394 102a -1.0138 16.72
89a -9.4491 102a -1.0138 9.45
92a -7.7907 107a 0.2605 1.87
92a -7.7907 110a 0.5888 1.05
93a -7.4773 111a 0.6099 7.87
93a -7.4773 113a 0.7463 1.48
94a -7.2834 111a 0.6099 1.13
94a -7.2834 112a 0.7236 1.55
94a -7.2834 115a 0.8832 3.75

123 singlet∆E (eV): 7.59Osc. strength : 2.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7041 98a -2.4484 1.52
87a -10.1481 102a -1.0138 6.84
88a -9.5394 102a -1.0138 28.17
89a -9.4491 102a -1.0138 14.09
92a -7.7907 107a 0.2605 1.2
92a -7.7907 108a 0.3735 1.13
92a -7.7907 110a 0.5888 1.64
93a -7.4773 111a 0.6099 4.41
93a -7.4773 113a 0.7463 1.44
94a -7.2834 112a 0.7236 1.36

124 singlet∆E (eV): 7.60Osc. strength : 1.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5394 102a -1.0138 1
92a -7.7907 109a 0.5635 1.16
93a -7.4773 111a 0.6099 4.45
94a -7.2834 116a 0.9024 1.25
95a -7.2656 111a 0.6099 4.12
95a -7.2656 115a 0.8832 21
95a -7.2656 117a 1.0538 1.05
96a -7.2450 111a 0.6099 12.25
96a -7.2450 115a 0.8832 32.98
96a -7.2450 119a 1.3140 1.78

125 singlet∆E (eV): 7.61Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.1481 102a -1.0138 7.53
88a -9.5394 102a -1.0138 10.76
89a -9.4491 102a -1.0138 6.22
92a -7.7907 107a 0.2605 3.46
92a -7.7907 109a 0.5635 11.86
92a -7.7907 110a 0.5888 3
92a -7.7907 111a 0.6099 3.63
92a -7.7907 113a 0.7463 1.85
92a -7.7907 116a 0.9024 3.01
93a -7.4773 113a 0.7463 1.25

126 singlet∆E (eV): 7.61Osc. strength : 8.32E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.1481 101a -1.6996 1.32
87a -10.1481 102a -1.0138 3.39
88a -9.5394 102a -1.0138 1.47
92a -7.7907 107a 0.2605 2.67
92a -7.7907 109a 0.5635 3.18
92a -7.7907 110a 0.5888 7.77
93a -7.4773 111a 0.6099 1.96
95a -7.2656 111a 0.6099 1.26
95a -7.2656 113a 0.7463 10.08
95a -7.2656 114a 0.8207 1.92

127 singlet∆E (eV): 7.61Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.1481 100a -1.7749 1.23
87a -10.1481 101a -1.6996 3.3
87a -10.1481 102a -1.0138 4.01
88a -9.5394 102a -1.0138 1.15
92a -7.7907 104a -0.1748 1.27
92a -7.7907 107a 0.2605 3.32
92a -7.7907 109a 0.5635 16.99
92a -7.7907 110a 0.5888 13.23
93a -7.4773 110a 0.5888 1.21
93a -7.4773 111a 0.6099 1.23

128 singlet∆E (eV): 7.63Osc. strength : 4.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.1481 100a -1.7749 2.38
87a -10.1481 101a -1.6996 1.8
88a -9.5394 102a -1.0138 4.05
92a -7.7907 107a 0.2605 1.9
92a -7.7907 110a 0.5888 2.7
92a -7.7907 111a 0.6099 1.81
93a -7.4773 112a 0.7236 5.88
93a -7.4773 114a 0.8207 1.71
94a -7.2834 109a 0.5635 1.5
94a -7.2834 112a 0.7236 3.96

129 singlet∆E (eV): 7.64Osc. strength : 4.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.1481 100a -1.7749 1.11
87a -10.1481 101a -1.6996 2.01
87a -10.1481 102a -1.0138 1.19
89a -9.4491 102a -1.0138 1.29
93a -7.4773 112a 0.7236 1.34
94a -7.2834 109a 0.5635 3.88
94a -7.2834 110a 0.5888 1.01
94a -7.2834 112a 0.7236 22.39
94a -7.2834 114a 0.8207 9.97
94a -7.2834 115a 0.8832 5.43

130 singlet∆E (eV): 7.65Osc. strength : 1.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7041 98a -2.4484 1.31
86a -10.6084 99a -2.1499 23.17
88a -9.5394 102a -1.0138 2.4
93a -7.4773 112a 0.7236 1.52
93a -7.4773 114a 0.8207 2.28
93a -7.4773 115a 0.8832 4.93
94a -7.2834 109a 0.5635 2.11
94a -7.2834 112a 0.7236 16.63
94a -7.2834 113a 0.7463 2.55
94a -7.2834 114a 0.8207 4.58

131 singlet∆E (eV): 7.65Osc. strength : 3.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7041 98a -2.4484 2.26
85a -10.7041 99a -2.1499 2.52
86a -10.6084 99a -2.1499 31.66
87a -10.1481 100a -1.7749 3.32
87a -10.1481 101a -1.6996 3.17
92a -7.7907 108a 0.3735 1.06
92a -7.7907 110a 0.5888 1.35
94a -7.2834 109a 0.5635 1.15
94a -7.2834 112a 0.7236 24.22
94a -7.2834 113a 0.7463 1.55

132 singlet∆E (eV): 7.66Osc. strength : 4.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.6084 99a -2.1499 5.92
87a -10.1481 100a -1.7749 3.88
87a -10.1481 101a -1.6996 1.12
87a -10.1481 102a -1.0138 1.32
88a -9.5394 102a -1.0138 1.61
89a -9.4491 102a -1.0138 1.53
93a -7.4773 112a 0.7236 10.55
93a -7.4773 113a 0.7463 1.1
93a -7.4773 114a 0.8207 3.97
93a -7.4773 115a 0.8832 11.03

133 singlet∆E (eV): 7.67Osc. strength : 2.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.1481 100a -1.7749 2.52
93a -7.4773 115a 0.8832 1.58
94a -7.2834 116a 0.9024 1.07
95a -7.2656 109a 0.5635 1.5
95a -7.2656 116a 0.9024 12.11
95a -7.2656 117a 1.0538 2.42
95a -7.2656 119a 1.3140 1.82
96a -7.2450 109a 0.5635 3.02
96a -7.2450 111a 0.6099 1.28
96a -7.2450 116a 0.9024 36.71

134 singlet∆E (eV): 7.68Osc. strength : 3.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7041 99a -2.1499 1.2
89a -9.4491 102a -1.0138 1.47
92a -7.7907 105a 0.0102 1.56
92a -7.7907 106a 0.0755 1.6
92a -7.7907 108a 0.3735 1.48
92a -7.7907 109a 0.5635 6.71
92a -7.7907 110a 0.5888 1.14
92a -7.7907 111a 0.6099 8.12
92a -7.7907 113a 0.7463 2.56
93a -7.4773 109a 0.5635 4.55

135 singlet∆E (eV): 7.68Osc. strength : 5.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.6084 99a -2.1499 4.61
87a -10.1481 101a -1.6996 7.24
87a -10.1481 102a -1.0138 21.61
88a -9.5394 102a -1.0138 7.02
89a -9.4491 102a -1.0138 3.12
92a -7.7907 107a 0.2605 1.91
92a -7.7907 108a 0.3735 11.97
92a -7.7907 109a 0.5635 3.34
92a -7.7907 110a 0.5888 12.33
92a -7.7907 111a 0.6099 2.57

136 singlet∆E (eV): 7.68Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.1481 100a -1.7749 6.33
88a -9.5394 102a -1.0138 1.98
89a -9.4491 102a -1.0138 3.99
92a -7.7907 111a 0.6099 2.48
92a -7.7907 116a 0.9024 1.55
93a -7.4773 109a 0.5635 1.75
93a -7.4773 110a 0.5888 1.62
93a -7.4773 113a 0.7463 2.8
93a -7.4773 114a 0.8207 14.31
93a -7.4773 115a 0.8832 1.25

137 singlet∆E (eV): 7.69Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.6084 99a -2.1499 3.33
87a -10.1481 100a -1.7749 12.44
87a -10.1481 101a -1.6996 2.57
88a -9.5394 102a -1.0138 12.31
89a -9.4491 102a -1.0138 26.22
92a -7.7907 109a 0.5635 1.05
92a -7.7907 111a 0.6099 1.16
93a -7.4773 111a 0.6099 1.27
93a -7.4773 113a 0.7463 1.31
93a -7.4773 115a 0.8832 2.66

138 singlet∆E (eV): 7.70Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7041 99a -2.1499 1.36
86a -10.6084 99a -2.1499 2.19
87a -10.1481 100a -1.7749 21.34
87a -10.1481 102a -1.0138 4.8
88a -9.5394 102a -1.0138 5.96
89a -9.4491 102a -1.0138 23.57
92a -7.7907 108a 0.3735 1.09
92a -7.7907 111a 0.6099 2.18
92a -7.7907 115a 0.8832 1.19
92a -7.7907 117a 1.0538 1.09

139 singlet∆E (eV): 7.71Osc. strength : 8.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.1481 100a -1.7749 6.48
87a -10.1481 102a -1.0138 1.66
92a -7.7907 109a 0.5635 2.09
92a -7.7907 111a 0.6099 2.48
93a -7.4773 111a 0.6099 8.12
93a -7.4773 112a 0.7236 17.72
93a -7.4773 113a 0.7463 1.58
93a -7.4773 115a 0.8832 9.36
94a -7.2834 117a 1.0538 2.19
95a -7.2656 112a 0.7236 2.95

140 singlet∆E (eV): 7.72Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.1481 100a -1.7749 15.48
92a -7.7907 108a 0.3735 1.77
92a -7.7907 110a 0.5888 1.85
92a -7.7907 111a 0.6099 2.95
92a -7.7907 116a 0.9024 1.47
93a -7.4773 111a 0.6099 2.23
93a -7.4773 112a 0.7236 2.87
93a -7.4773 113a 0.7463 22.97
93a -7.4773 115a 0.8832 2.18
94a -7.2834 117a 1.0538 3.55

141 singlet∆E (eV): 7.73Osc. strength : 1.20E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7041 99a -2.1499 56.73
85a -10.7041 100a -1.7749 1.52
85a -10.7041 101a -1.6996 1.98
86a -10.6084 98a -2.4484 1.34
86a -10.6084 99a -2.1499 1.65
86a -10.6084 100a -1.7749 4.14
87a -10.1481 100a -1.7749 4.9
87a -10.1481 101a -1.6996 1.59
87a -10.1481 102a -1.0138 1.69
93a -7.4773 113a 0.7463 3.85

142 singlet∆E (eV): 7.75Osc. strength : 5.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.2656 116a 0.9024 6.05
95a -7.2656 117a 1.0538 8.6
95a -7.2656 118a 1.1864 2.43
95a -7.2656 119a 1.3140 1.32
95a -7.2656 121a 1.5030 3.1
96a -7.2450 115a 0.8832 1.3
96a -7.2450 116a 0.9024 18.07
96a -7.2450 117a 1.0538 21.41
96a -7.2450 118a 1.1864 6.38
96a -7.2450 119a 1.3140 6.67

143 singlet∆E (eV): 7.75Osc. strength : 5.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7041 99a -2.1499 2.36
86a -10.6084 99a -2.1499 1.13
87a -10.1481 100a -1.7749 5.66
91a -8.7095 104a -0.1748 3.78
92a -7.7907 109a 0.5635 4.22
92a -7.7907 110a 0.5888 1.06
92a -7.7907 111a 0.6099 17.3
92a -7.7907 112a 0.7236 1.42
92a -7.7907 113a 0.7463 2.87
92a -7.7907 115a 0.8832 2.75

144 singlet∆E (eV): 7.77Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.6084 99a -2.1499 1.26
87a -10.1481 101a -1.6996 5.75
91a -8.7095 104a -0.1748 5.7
92a -7.7907 108a 0.3735 1.59
92a -7.7907 109a 0.5635 3.12
92a -7.7907 110a 0.5888 4.04
92a -7.7907 111a 0.6099 4.91
92a -7.7907 112a 0.7236 1.14
92a -7.7907 116a 0.9024 2.03
93a -7.4773 114a 0.8207 3.52

145 singlet∆E (eV): 7.78Osc. strength : 7.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.1087 98a -2.4484 2.52
85a -10.7041 99a -2.1499 2.88
87a -10.1481 100a -1.7749 1.69
93a -7.4773 115a 0.8832 5.79
93a -7.4773 116a 0.9024 5.61
94a -7.2834 115a 0.8832 1.18
94a -7.2834 118a 1.1864 1.78
97a -7.0936 118a 1.1864 3.83
97a -7.0936 119a 1.3140 18.14
97a -7.0936 120a 1.3400 22.43

146 singlet∆E (eV): 7.79Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.7907 110a 0.5888 1.12
93a -7.4773 110a 0.5888 1.13
93a -7.4773 114a 0.8207 3.24
93a -7.4773 115a 0.8832 6.64
93a -7.4773 116a 0.9024 1.59
94a -7.2834 110a 0.5888 1.01
94a -7.2834 115a 0.8832 8.85
94a -7.2834 117a 1.0538 21.61
94a -7.2834 118a 1.1864 21.81
94a -7.2834 122a 1.5257 2.02

147 singlet∆E (eV): 7.79Osc. strength : 4.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.2049 98a -2.4484 2.74
85a -10.7041 99a -2.1499 1.1
90a -8.8863 103a -0.4814 1.65
91a -8.7095 104a -0.1748 14.21
91a -8.7095 106a 0.0755 1.05
93a -7.4773 110a 0.5888 2.64
93a -7.4773 113a 0.7463 2.55
93a -7.4773 114a 0.8207 3.18
93a -7.4773 115a 0.8832 2.37
94a -7.2834 117a 1.0538 6.24

148 singlet∆E (eV): 7.80Osc. strength : 2.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7041 99a -2.1499 1.54
87a -10.1481 101a -1.6996 3.97
95a -7.2656 115a 0.8832 2.58
95a -7.2656 117a 1.0538 9.87
95a -7.2656 118a 1.1864 5.22
95a -7.2656 119a 1.3140 4.44
95a -7.2656 120a 1.3400 1.38
95a -7.2656 122a 1.5257 1.11
96a -7.2450 112a 0.7236 2.65
96a -7.2450 114a 0.8207 1.57

149 singlet∆E (eV): 7.80Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.2049 98a -2.4484 1.76
84a -11.1087 98a -2.4484 19
85a -10.7041 99a -2.1499 2.12
87a -10.1481 100a -1.7749 3.97
87a -10.1481 101a -1.6996 39.32
87a -10.1481 102a -1.0138 5.36
92a -7.7907 109a 0.5635 1.18
92a -7.7907 115a 0.8832 1.1
93a -7.4773 116a 0.9024 4.19
95a -7.2656 118a 1.1864 1.99

150 singlet∆E (eV): 7.81Osc. strength : 2.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.1481 102a -1.0138 1.08
90a -8.8863 103a -0.4814 3.76
90a -8.8863 104a -0.1748 2.67
91a -8.7095 104a -0.1748 34.05
91a -8.7095 106a 0.0755 2.25
92a -7.7907 109a 0.5635 4.67
92a -7.7907 110a 0.5888 1.04
92a -7.7907 111a 0.6099 9.95
92a -7.7907 112a 0.7236 1.14
93a -7.4773 113a 0.7463 2.67

151 singlet∆E (eV): 7.83Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.2049 98a -2.4484 2.28
84a -11.1087 98a -2.4484 11.94
87a -10.1481 101a -1.6996 2.11
91a -8.7095 104a -0.1748 2.3
93a -7.4773 114a 0.8207 2.97
94a -7.2834 117a 1.0538 2.1
94a -7.2834 122a 1.5257 1.27
95a -7.2656 121a 1.5030 1.03
95a -7.2656 122a 1.5257 3.19
97a -7.0936 120a 1.3400 5.2

152 singlet∆E (eV): 7.84Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.2049 98a -2.4484 4.3
84a -11.1087 98a -2.4484 29.31
87a -10.1481 101a -1.6996 1.89
91a -8.7095 104a -0.1748 7.02
92a -7.7907 115a 0.8832 1.28
92a -7.7907 116a 0.9024 5.69
93a -7.4773 115a 0.8832 2.72
93a -7.4773 116a 0.9024 3.15
93a -7.4773 117a 1.0538 1.09
94a -7.2834 117a 1.0538 1.67

153 singlet∆E (eV): 7.85Osc. strength : 2.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.2049 98a -2.4484 21.39
84a -11.1087 98a -2.4484 15.88
86a -10.6084 100a -1.7749 1.36
87a -10.1481 101a -1.6996 4.65
87a -10.1481 102a -1.0138 1.05
92a -7.7907 109a 0.5635 1.94
92a -7.7907 116a 0.9024 1.87
92a -7.7907 117a 1.0538 1.61
93a -7.4773 117a 1.0538 7.45
94a -7.2834 117a 1.0538 3.9

154 singlet∆E (eV): 7.85Osc. strength : 2.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.2049 98a -2.4484 18.82
84a -11.1087 98a -2.4484 3.72
91a -8.7095 104a -0.1748 1.47
94a -7.2834 117a 1.0538 23.25
94a -7.2834 118a 1.1864 15.42
95a -7.2656 117a 1.0538 8.53
95a -7.2656 118a 1.1864 4.05
96a -7.2450 117a 1.0538 2.29
96a -7.2450 118a 1.1864 1.64
97a -7.0936 121a 1.5030 1.54

155 singlet∆E (eV): 7.87Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.2049 98a -2.4484 20.11
87a -10.1481 101a -1.6996 3.15
87a -10.1481 102a -1.0138 1.34
92a -7.7907 109a 0.5635 2.2
92a -7.7907 110a 0.5888 1.19
92a -7.7907 114a 0.8207 2.79
92a -7.7907 116a 0.9024 9.31
93a -7.4773 117a 1.0538 12.88
94a -7.2834 117a 1.0538 3.45
95a -7.2656 117a 1.0538 4.67

156 singlet∆E (eV): 7.88Osc. strength : 1.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.2049 98a -2.4484 5.3
92a -7.7907 116a 0.9024 2.36
94a -7.2834 120a 1.3400 3.34
94a -7.2834 121a 1.5030 1.87
94a -7.2834 122a 1.5257 1.35
95a -7.2656 113a 0.7463 1.65
95a -7.2656 117a 1.0538 2.55
95a -7.2656 118a 1.1864 11.08
95a -7.2656 119a 1.3140 1.02
95a -7.2656 121a 1.5030 1.58

157 singlet∆E (eV): 7.89Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7041 100a -1.7749 3.14
86a -10.6084 101a -1.6996 3.1
92a -7.7907 115a 0.8832 2.02
93a -7.4773 117a 1.0538 4.04
93a -7.4773 118a 1.1864 1.21
94a -7.2834 113a 0.7463 1.1
94a -7.2834 114a 0.8207 1.62
94a -7.2834 119a 1.3140 1.06
94a -7.2834 120a 1.3400 6.83
94a -7.2834 121a 1.5030 4.37

158 singlet∆E (eV): 7.90Osc. strength : 4.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.2049 98a -2.4484 4.53
91a -8.7095 106a 0.0755 1.19
92a -7.7907 110a 0.5888 1.34
92a -7.7907 114a 0.8207 1.39
92a -7.7907 115a 0.8832 3.45
92a -7.7907 116a 0.9024 9.68
92a -7.7907 117a 1.0538 4.92
93a -7.4773 115a 0.8832 7.91
93a -7.4773 117a 1.0538 2.03
93a -7.4773 119a 1.3140 1.61

159 singlet∆E (eV): 7.90Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7041 100a -1.7749 5.07
86a -10.6084 100a -1.7749 1.04
86a -10.6084 101a -1.6996 3.46
92a -7.7907 115a 0.8832 1.18
93a -7.4773 113a 0.7463 4.02
93a -7.4773 118a 1.1864 3.99
94a -7.2834 113a 0.7463 1.22
94a -7.2834 119a 1.3140 13.61
94a -7.2834 120a 1.3400 2.35
94a -7.2834 122a 1.5257 1.42

160 singlet∆E (eV): 7.91Osc. strength : 2.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.2049 98a -2.4484 1.27
84a -11.1087 98a -2.4484 1.7
85a -10.7041 99a -2.1499 1.61
85a -10.7041 100a -1.7749 1.21
86a -10.6084 100a -1.7749 1.75
87a -10.1481 101a -1.6996 1.53
87a -10.1481 102a -1.0138 2.04
90a -8.8863 103a -0.4814 1.2
90a -8.8863 104a -0.1748 13.64
90a -8.8863 106a 0.0755 1.37

161 singlet∆E (eV): 7.93Osc. strength : 3.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.6084 100a -1.7749 1.44
87a -10.1481 102a -1.0138 3.04
91a -8.7095 106a 0.0755 1.47
92a -7.7907 108a 0.3735 2.39
92a -7.7907 112a 0.7236 4.49
92a -7.7907 115a 0.8832 12.44
92a -7.7907 116a 0.9024 4.04
93a -7.4773 117a 1.0538 9.65
93a -7.4773 118a 1.1864 4.19
93a -7.4773 120a 1.3400 1.34

162 singlet∆E (eV): 7.94Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.6084 100a -1.7749 1.31
90a -8.8863 104a -0.1748 11.85
91a -8.7095 105a 0.0102 1.47
91a -8.7095 106a 0.0755 4.84
92a -7.7907 110a 0.5888 1.04
92a -7.7907 112a 0.7236 3.65
92a -7.7907 114a 0.8207 13.39
92a -7.7907 115a 0.8832 1.29
92a -7.7907 116a 0.9024 1.41
92a -7.7907 117a 1.0538 3.18

163 singlet∆E (eV): 7.96Osc. strength : 6.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7041 100a -1.7749 3.41
86a -10.6084 100a -1.7749 3.96
87a -10.1481 102a -1.0138 1.61
90a -8.8863 104a -0.1748 15.49
91a -8.7095 104a -0.1748 2.61
91a -8.7095 105a 0.0102 1.58
91a -8.7095 106a 0.0755 3.67
91a -8.7095 107a 0.2605 1.55
92a -7.7907 108a 0.3735 1.13
92a -7.7907 110a 0.5888 1.89

164 singlet∆E (eV): 7.98Osc. strength : 3.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.6084 100a -1.7749 1.42
90a -8.8863 104a -0.1748 1.29
91a -8.7095 105a 0.0102 1.58
92a -7.7907 109a 0.5635 1.17
92a -7.7907 110a 0.5888 1.01
92a -7.7907 111a 0.6099 3.51
92a -7.7907 112a 0.7236 1.95
92a -7.7907 114a 0.8207 7.36
92a -7.7907 115a 0.8832 5.82
92a -7.7907 116a 0.9024 5.22

165 singlet∆E (eV): 7.98Osc. strength : 1.25E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.2049 99a -2.1499 1.23
84a -11.1087 99a -2.1499 3.92
85a -10.7041 99a -2.1499 1.59
85a -10.7041 101a -1.6996 1.29
86a -10.6084 100a -1.7749 10.16
86a -10.6084 101a -1.6996 2.18
91a -8.7095 105a 0.0102 4.9
92a -7.7907 114a 0.8207 2.53
93a -7.4773 116a 0.9024 1.04
93a -7.4773 117a 1.0538 1.57

166 singlet∆E (eV): 8.00Osc. strength : 2.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.6084 100a -1.7749 2.18
86a -10.6084 101a -1.6996 1.84
90a -8.8863 104a -0.1748 4.28
91a -8.7095 105a 0.0102 2.5
92a -7.7907 111a 0.6099 2.17
92a -7.7907 112a 0.7236 3.73
92a -7.7907 113a 0.7463 1.4
92a -7.7907 114a 0.8207 18.04
92a -7.7907 117a 1.0538 1.98
92a -7.7907 118a 1.1864 1.17

167 singlet∆E (eV): 8.00Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.6084 100a -1.7749 1.8
92a -7.7907 112a 0.7236 2.43
92a -7.7907 114a 0.8207 2.34
92a -7.7907 117a 1.0538 3.18
93a -7.4773 119a 1.3140 2.52
94a -7.2834 119a 1.3140 1.78
95a -7.2656 117a 1.0538 1.12
95a -7.2656 119a 1.3140 1.25
95a -7.2656 120a 1.3400 4.09
95a -7.2656 121a 1.5030 1.53

168 singlet∆E (eV): 8.00Osc. strength : 3.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.4430 98a -2.4484 1.32
85a -10.7041 100a -1.7749 2.15
86a -10.6084 100a -1.7749 5.53
90a -8.8863 103a -0.4814 2.6
90a -8.8863 104a -0.1748 5.65
90a -8.8863 106a 0.0755 2.79
90a -8.8863 108a 0.3735 1.12
91a -8.7095 103a -0.4814 1.47
91a -8.7095 105a 0.0102 38.23
91a -8.7095 106a 0.0755 6.56

169 singlet∆E (eV): 8.02Osc. strength : 9.09E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.4430 98a -2.4484 1.05
84a -11.1087 99a -2.1499 1.39
85a -10.7041 100a -1.7749 3.1
86a -10.6084 101a -1.6996 4.32
89a -9.4491 103a -0.4814 1.13
91a -8.7095 105a 0.0102 4.29
92a -7.7907 112a 0.7236 1.22
92a -7.7907 113a 0.7463 1.4
92a -7.7907 118a 1.1864 1.11
93a -7.4773 118a 1.1864 27.54

170 singlet∆E (eV): 8.04Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.4430 98a -2.4484 1.37
84a -11.1087 99a -2.1499 8.33
86a -10.6084 100a -1.7749 2.28
89a -9.4491 103a -0.4814 8
91a -8.7095 105a 0.0102 1.48
92a -7.7907 112a 0.7236 2.09
92a -7.7907 113a 0.7463 3.62
92a -7.7907 114a 0.8207 7.92
92a -7.7907 115a 0.8832 2.75
92a -7.7907 116a 0.9024 5.82

171 singlet∆E (eV): 8.04Osc. strength : 7.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.1087 99a -2.1499 2.58
85a -10.7041 100a -1.7749 4.63
85a -10.7041 101a -1.6996 1.01
86a -10.6084 101a -1.6996 7.02
89a -9.4491 103a -0.4814 10.65
89a -9.4491 105a 0.0102 1.36
90a -8.8863 104a -0.1748 2.82
90a -8.8863 105a 0.0102 2.16
90a -8.8863 106a 0.0755 1.26
91a -8.7095 106a 0.0755 1.33

172 singlet∆E (eV): 8.05Osc. strength : 1.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.1087 99a -2.1499 1.17
89a -9.4491 103a -0.4814 4.26
90a -8.8863 104a -0.1748 3.06
91a -8.7095 105a 0.0102 1.27
91a -8.7095 106a 0.0755 1.13
92a -7.7907 112a 0.7236 3.02
92a -7.7907 114a 0.8207 10.59
92a -7.7907 115a 0.8832 2.82
92a -7.7907 116a 0.9024 4.75
93a -7.4773 119a 1.3140 1.64

173 singlet∆E (eV): 8.06Osc. strength : 3.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.4491 103a -0.4814 8.96
90a -8.8863 104a -0.1748 8.95
90a -8.8863 105a 0.0102 2.91
90a -8.8863 106a 0.0755 1.05
91a -8.7095 105a 0.0102 6.48
91a -8.7095 106a 0.0755 2.43
92a -7.7907 109a 0.5635 1.5
92a -7.7907 111a 0.6099 3.79
92a -7.7907 112a 0.7236 1.18
92a -7.7907 113a 0.7463 29.75

174 singlet∆E (eV): 8.06Osc. strength : 9.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.4430 98a -2.4484 1.16
89a -9.4491 103a -0.4814 36.65
89a -9.4491 105a 0.0102 2.83
92a -7.7907 111a 0.6099 1.36
92a -7.7907 112a 0.7236 2.71
92a -7.7907 113a 0.7463 6.42
92a -7.7907 114a 0.8207 3.68
92a -7.7907 115a 0.8832 1.29
92a -7.7907 116a 0.9024 4.57
93a -7.4773 117a 1.0538 2.31

175 singlet∆E (eV): 8.07Osc. strength : 3.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.2049 99a -2.1499 1.46
84a -11.1087 99a -2.1499 4.07
89a -9.4491 103a -0.4814 7.33
90a -8.8863 104a -0.1748 7.81
90a -8.8863 105a 0.0102 3.03
91a -8.7095 105a 0.0102 4.53
91a -8.7095 106a 0.0755 10.47
92a -7.7907 111a 0.6099 3.31
92a -7.7907 112a 0.7236 1.92
92a -7.7907 113a 0.7463 20.44

176 singlet∆E (eV): 8.07Osc. strength : 5.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.7907 112a 0.7236 1.73
92a -7.7907 113a 0.7463 2.95
93a -7.4773 119a 1.3140 3.2
93a -7.4773 121a 1.5030 3.62
93a -7.4773 122a 1.5257 1.67
94a -7.2834 121a 1.5030 7.84
94a -7.2834 122a 1.5257 5.14
94a -7.2834 123a 1.5705 2.12
94a -7.2834 128a 2.0103 1
95a -7.2656 120a 1.3400 11.52

177 singlet∆E (eV): 8.08Osc. strength : 2.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.1087 99a -2.1499 17.72
89a -9.4491 103a -0.4814 1.87
90a -8.8863 104a -0.1748 1.84
90a -8.8863 105a 0.0102 5.43
90a -8.8863 106a 0.0755 2.83
91a -8.7095 105a 0.0102 1.36
91a -8.7095 106a 0.0755 5.54
91a -8.7095 108a 0.3735 1.11
92a -7.7907 112a 0.7236 1.2
92a -7.7907 113a 0.7463 3.49

178 singlet∆E (eV): 8.08Osc. strength : 2.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.7672 98a -2.4484 1
84a -11.1087 99a -2.1499 2.36
90a -8.8863 105a 0.0102 1.06
90a -8.8863 107a 0.2605 1.06
91a -8.7095 105a 0.0102 1.94
91a -8.7095 106a 0.0755 6.67
91a -8.7095 107a 0.2605 3.67
92a -7.7907 112a 0.7236 4.23
93a -7.4773 120a 1.3400 1.43
93a -7.4773 121a 1.5030 3.23

179 singlet∆E (eV): 8.09Osc. strength : 2.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -11.7485 98a -2.4484 1.22
82a -11.4430 98a -2.4484 3.57
83a -11.2049 99a -2.1499 2.63
84a -11.1087 99a -2.1499 17.36
86a -10.6084 101a -1.6996 1.89
92a -7.7907 114a 0.8207 1.5
93a -7.4773 119a 1.3140 2.98
93a -7.4773 120a 1.3400 1.93
93a -7.4773 122a 1.5257 1.38
94a -7.2834 119a 1.3140 1.75

180 singlet∆E (eV): 8.09Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.1087 99a -2.1499 9.06
92a -7.7907 113a 0.7463 1.37
93a -7.4773 119a 1.3140 3.56
94a -7.2834 116a 0.9024 2.91
94a -7.2834 120a 1.3400 16.01
94a -7.2834 121a 1.5030 1.91
94a -7.2834 122a 1.5257 8.91
94a -7.2834 124a 1.7249 3.6
94a -7.2834 125a 1.7544 1.27
94a -7.2834 126a 1.8481 1.49

181 singlet∆E (eV): 8.10Osc. strength : 4.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -11.7485 98a -2.4484 1.05
82a -11.4430 98a -2.4484 4.69
83a -11.2049 99a -2.1499 2.57
85a -10.7041 100a -1.7749 1.27
91a -8.7095 107a 0.2605 1.77
92a -7.7907 112a 0.7236 3.49
92a -7.7907 115a 0.8832 3.32
93a -7.4773 118a 1.1864 11.07
93a -7.4773 119a 1.3140 3.03
93a -7.4773 120a 1.3400 1.47

182 singlet∆E (eV): 8.11Osc. strength : 4.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.2049 99a -2.1499 1.84
89a -9.4491 103a -0.4814 1.25
91a -8.7095 106a 0.0755 2.64
92a -7.7907 112a 0.7236 19.01
92a -7.7907 114a 0.8207 1.09
92a -7.7907 115a 0.8832 13.28
92a -7.7907 117a 1.0538 2.58
92a -7.7907 118a 1.1864 2.94
92a -7.7907 120a 1.3400 1.65
93a -7.4773 119a 1.3140 1.16

183 singlet∆E (eV): 8.11Osc. strength : 5.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8863 104a -0.1748 1.49
90a -8.8863 105a 0.0102 8.53
90a -8.8863 106a 0.0755 9.78
90a -8.8863 107a 0.2605 1.11
91a -8.7095 106a 0.0755 4.85
91a -8.7095 107a 0.2605 8.62
91a -8.7095 108a 0.3735 2.15
93a -7.4773 116a 0.9024 1.22
93a -7.4773 117a 1.0538 1.14
93a -7.4773 119a 1.3140 8.31

184 singlet∆E (eV): 8.12Osc. strength : 7.01E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8863 106a 0.0755 1.06
91a -8.7095 107a 0.2605 1.42
92a -7.7907 112a 0.7236 1.8
95a -7.2656 114a 0.8207 1.09
95a -7.2656 120a 1.3400 2.56
95a -7.2656 123a 1.5705 3.07
95a -7.2656 124a 1.7249 2.4
95a -7.2656 125a 1.7544 2.9
95a -7.2656 126a 1.8481 2.46
95a -7.2656 128a 2.0103 1.18

185 singlet∆E (eV): 8.13Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -11.8983 99a -2.1499 1.17
82a -11.4430 98a -2.4484 2.76
83a -11.2049 99a -2.1499 39.85
85a -10.7041 100a -1.7749 1.37
86a -10.6084 100a -1.7749 1.28
92a -7.7907 112a 0.7236 2.27
92a -7.7907 117a 1.0538 3.54
92a -7.7907 118a 1.1864 2.62
93a -7.4773 122a 1.5257 1.12
95a -7.2656 121a 1.5030 3.19

186 singlet∆E (eV): 8.13Osc. strength : 3.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.4430 98a -2.4484 1.13
83a -11.2049 99a -2.1499 11.27
84a -11.1087 99a -2.1499 1.81
86a -10.6084 100a -1.7749 2.71
92a -7.7907 112a 0.7236 5.96
92a -7.7907 115a 0.8832 1.45
92a -7.7907 117a 1.0538 4.65
93a -7.4773 118a 1.1864 2.37
93a -7.4773 119a 1.3140 2.28
94a -7.2834 120a 1.3400 1.74

187 singlet∆E (eV): 8.13Osc. strength : 1.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.2049 99a -2.1499 5.75
84a -11.1087 99a -2.1499 7.14
86a -10.6084 100a -1.7749 1.49
90a -8.8863 105a 0.0102 7.37
90a -8.8863 106a 0.0755 9.17
91a -8.7095 106a 0.0755 1.11
91a -8.7095 107a 0.2605 3.34
91a -8.7095 108a 0.3735 1.45
92a -7.7907 117a 1.0538 3.94
93a -7.4773 119a 1.3140 6.58

188 singlet∆E (eV): 8.15Osc. strength : 5.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.4430 98a -2.4484 4.08
84a -11.1087 99a -2.1499 1.32
85a -10.7041 100a -1.7749 2.11
86a -10.6084 100a -1.7749 11.74
91a -8.7095 106a 0.0755 1.62
92a -7.7907 112a 0.7236 1.23
92a -7.7907 117a 1.0538 2.41
93a -7.4773 119a 1.3140 13
93a -7.4773 120a 1.3400 6.31
93a -7.4773 122a 1.5257 1.39

189 singlet∆E (eV): 8.16Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.7672 98a -2.4484 1.11
82a -11.4430 98a -2.4484 12.37
83a -11.2049 99a -2.1499 5.47
84a -11.1087 99a -2.1499 1.82
85a -10.7041 100a -1.7749 1.12
88a -9.5394 103a -0.4814 1.54
92a -7.7907 117a 1.0538 1.16
92a -7.7907 118a 1.1864 1.39
93a -7.4773 119a 1.3140 7.49
93a -7.4773 121a 1.5030 2.74

190 singlet∆E (eV): 8.18Osc. strength : 4.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -11.8983 98a -2.4484 1.93
82a -11.4430 98a -2.4484 31.64
83a -11.2049 98a -2.4484 1.02
83a -11.2049 99a -2.1499 6.36
84a -11.1087 99a -2.1499 2.04
92a -7.7907 117a 1.0538 2.63
93a -7.4773 122a 1.5257 1.22
97a -7.0936 124a 1.7249 10.85
97a -7.0936 125a 1.7544 13.29
97a -7.0936 126a 1.8481 6.21

191 singlet∆E (eV): 8.19Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -11.7485 98a -2.4484 2.24
82a -11.4430 98a -2.4484 9.91
85a -10.7041 100a -1.7749 6.99
85a -10.7041 101a -1.6996 3.08
86a -10.6084 100a -1.7749 17.19
86a -10.6084 101a -1.6996 6.38
88a -9.5394 103a -0.4814 1.03
93a -7.4773 118a 1.1864 1.11
93a -7.4773 120a 1.3400 6.35
93a -7.4773 121a 1.5030 11.05

192 singlet∆E (eV): 8.19Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.4430 98a -2.4484 1.73
85a -10.7041 100a -1.7749 5.31
88a -9.5394 103a -0.4814 23.35
92a -7.7907 112a 0.7236 1.1
92a -7.7907 115a 0.8832 4.8
92a -7.7907 116a 0.9024 1.14
92a -7.7907 117a 1.0538 6.71
92a -7.7907 118a 1.1864 16.03
92a -7.7907 120a 1.3400 3.12
93a -7.4773 118a 1.1864 1.28

193 singlet∆E (eV): 8.20Osc. strength : 2.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.6084 101a -1.6996 2.55
88a -9.5394 103a -0.4814 39.96
88a -9.5394 107a 0.2605 1.41
89a -9.4491 103a -0.4814 1.01
90a -8.8863 105a 0.0102 1.96
92a -7.7907 118a 1.1864 3.15
93a -7.4773 118a 1.1864 3.06
93a -7.4773 119a 1.3140 1.39
93a -7.4773 120a 1.3400 4.16
94a -7.2834 123a 1.5705 1.57

194 singlet∆E (eV): 8.21Osc. strength : 3.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.4430 98a -2.4484 1.78
85a -10.7041 100a -1.7749 4.11
86a -10.6084 101a -1.6996 1.03
88a -9.5394 103a -0.4814 3.14
90a -8.8863 105a 0.0102 21.31
90a -8.8863 106a 0.0755 10.22
90a -8.8863 107a 0.2605 1.85
91a -8.7095 105a 0.0102 3.82
91a -8.7095 106a 0.0755 3.97
91a -8.7095 107a 0.2605 6.73

195 singlet∆E (eV): 8.22Osc. strength : 1.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7041 100a -1.7749 1.42
88a -9.5394 103a -0.4814 4.3
90a -8.8863 105a 0.0102 4.78
91a -8.7095 105a 0.0102 1.5
91a -8.7095 106a 0.0755 2.46
91a -8.7095 107a 0.2605 2.55
92a -7.7907 117a 1.0538 1.12
92a -7.7907 118a 1.1864 6.69
93a -7.4773 120a 1.3400 5.01
94a -7.2834 126a 1.8481 1.47

196 singlet∆E (eV): 8.23Osc. strength : 1.01E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.7672 98a -2.4484 4.65
81a -11.7485 98a -2.4484 3.08
81a -11.7485 99a -2.1499 1.8
82a -11.4430 99a -2.1499 1.8
85a -10.7041 100a -1.7749 22.72
86a -10.6084 101a -1.6996 13.76
88a -9.5394 103a -0.4814 10.96
90a -8.8863 105a 0.0102 1.09
93a -7.4773 119a 1.3140 1.54
93a -7.4773 121a 1.5030 1.51

197 singlet∆E (eV): 8.24Osc. strength : 2.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.7672 98a -2.4484 1.17
81a -11.7485 98a -2.4484 3.2
85a -10.7041 100a -1.7749 1.98
85a -10.7041 101a -1.6996 1.81
86a -10.6084 101a -1.6996 9.32
90a -8.8863 106a 0.0755 3.25
91a -8.7095 106a 0.0755 1.99
91a -8.7095 107a 0.2605 4.35
92a -7.7907 118a 1.1864 14.68
93a -7.4773 118a 1.1864 1.05

198 singlet∆E (eV): 8.25Osc. strength : 6.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.7672 98a -2.4484 3.14
81a -11.7485 98a -2.4484 6.92
81a -11.7485 99a -2.1499 2.29
81a -11.7485 101a -1.6996 1.53
85a -10.7041 101a -1.6996 4
90a -8.8863 105a 0.0102 5.89
90a -8.8863 107a 0.2605 1.3
91a -8.7095 106a 0.0755 2.37
91a -8.7095 107a 0.2605 5.19
92a -7.7907 118a 1.1864 3.48

199 singlet∆E (eV): 8.27Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.7672 98a -2.4484 20.3
80a -11.7672 99a -2.1499 2.99
81a -11.7485 98a -2.4484 2.95
81a -11.7485 99a -2.1499 2.05
85a -10.7041 100a -1.7749 1.48
85a -10.7041 101a -1.6996 1.96
93a -7.4773 119a 1.3140 1.06
93a -7.4773 122a 1.5257 3.79
94a -7.2834 120a 1.3400 3.7
94a -7.2834 121a 1.5030 5.7

200 singlet∆E (eV): 8.28Osc. strength : 1.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -11.7485 98a -2.4484 7.72
81a -11.7485 99a -2.1499 1.68
82a -11.4430 98a -2.4484 1.35
83a -11.2049 99a -2.1499 1.29
85a -10.7041 101a -1.6996 11.82
86a -10.6084 100a -1.7749 1.24
90a -8.8863 106a 0.0755 5.46
91a -8.7095 106a 0.0755 1.72
91a -8.7095 107a 0.2605 10.34
92a -7.7907 118a 1.1864 1.45

Final results

Total Energy -2175.77755215 Eh
Final Single Point Energy -2175.69809207
CPCM Dielectric -0.36884883 Eh
Nuclear Repulsion 2620.8087965 Eh

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