GENERAL INFO

Title: /Principal_dataset/3m 3m-f-anion_methanol__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328622
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C17H12N6O2S2
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 -4

Bond distances

Atom1 Atom2 Distance
S1 C15 1.751609
S2 C13 1.751167
N3 C16 1.369369
N3 H20 1.007342
N3 H21 1.018194
N4 H22 1.022084
N4 H23 1.006866
N4 C10 1.361110
O5 C19 1.283418
O6 C9 1.285276
C7 C18 1.517644
C7 C37 1.500068
C7 H24 1.098941
C7 C8 1.510793
C8 C9 1.418937
C8 C10 1.394986
C9 N11 1.358193
C10 N12 1.346175
N11 C13 1.337485
N12 C13 1.341830
N14 C16 1.342793
N14 C15 1.343235
C15 N17 1.336542
C16 C18 1.394389
N17 C19 1.358861
C18 C19 1.416832
C25 C26 1.386968
C25 H32 1.085898
C25 C27 1.398682
C26 H33 1.085128
C26 C30 1.387429
C27 C28 1.400567
C27 C31 1.461434
C28 H36 1.084457
C28 C29 1.384013
C29 H35 1.085219
C29 C30 1.390911
C30 H34 1.084567
C31 H38 1.087719
C31 C37 1.333708
C37 H39 1.087631

Solvation input

CPCM Dielectric -0.89446725Eh

Parameters:
Epsilon 32.6130
Refrac 1.3288
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1929.59794040 Eh
Nuclear Repulsion 2600.47330665 Eh
Electronic Energy -4530.07124705 Eh
One Electron Energy -7910.37719240 Eh
Two Electron Energy 3380.30594534 Eh
Potential Energy -3851.79305931 Eh
Kinetic Energy 1922.19511890 Eh
Virial Ratio 2.00385123

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x 5.97776 -2.69433 3.28343
y 3.50938 -1.80720 1.70218
z 23.97434 -11.77522 12.19913
μ [Debye] 32.40139

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 -70.912423 0.00 0 0.0000
1 singlet -70.792745 3.26 26266 380.720 1.04E-02 -1.76E-01 4.87E-02 3.11E-01 3.61E-01
2 singlet -70.779221 3.62 29234 342.067 5.70E-02 1.12E-02 -1.55E-01 -7.86E-01 8.01E-01
3 singlet -70.774649 3.75 30238 330.716 2.33E-03 1.34E-02 4.14E-02 1.53E-01 1.59E-01
4 singlet -70.773959 3.77 30389 329.067 5.87E-03 -1.20E-02 -7.86E-02 -2.39E-01 2.52E-01
5 singlet -70.767219 3.95 31868 313.793 1.71E-02 3.50E-01 -1.54E-01 -1.74E-01 4.20E-01
6 singlet -70.766441 3.97 32039 312.121 1.05E-02 1.29E-01 -1.21E-01 -2.76E-01 3.28E-01
7 singlet -70.761719 4.10 33076 302.340 6.55E-02 -1.65E-01 1.70E-01 -7.71E-01 8.07E-01
8 singlet -70.758896 4.18 33695 296.782 3.97E-02 8.37E-02 6.05E-01 -1.22E-01 6.23E-01
9 singlet -70.757612 4.21 33977 294.321 3.74E-02 -1.81E-01 -5.42E-01 -1.88E-01 6.02E-01
10 singlet -70.754275 4.30 34709 288.110 4.94E-02 -6.58E-01 7.20E-02 1.72E-01 6.84E-01
11 singlet -70.754198 4.31 34726 287.969 4.20E-03 -1.84E-01 4.12E-03 7.65E-02 1.99E-01
12 singlet -70.753487 4.32 34882 286.681 2.01E-02 4.26E-01 2.75E-02 -8.51E-02 4.36E-01
13 singlet -70.753240 4.33 34936 286.237 1.47E-02 -2.83E-01 9.55E-02 2.22E-01 3.73E-01
14 singlet -70.752335 4.36 35135 284.618 1.78E-01 1.21 -2.86E-01 -3.34E-01 1.29
15 singlet -70.752167 4.36 35172 284.319 3.81E-01 -1.83 1.29E-01 4.46E-01 1.88
16 singlet -70.751910 4.37 35228 283.865 3.41E-02 5.32E-01 -7.63E-02 -1.72E-01 5.65E-01
17 singlet -70.749840 4.42 35683 280.250 1.72E-03 2.95E-02 4.60E-02 1.13E-01 1.26E-01
18 singlet -70.748362 4.46 36007 277.727 2.10E-01 3.32E-01 -1.06E-02 -1.34 1.38
19 singlet -70.747489 4.49 36199 276.255 3.92E-01 5.73E-01 4.27E-01 1.74 1.88
20 singlet -70.746989 4.50 36308 275.421 1.92E-02 1.29E-02 -1.96E-01 -3.68E-01 4.18E-01
21 singlet -70.746030 4.53 36519 273.834 1.42E-01 1.18E-01 1.94E-01 1.10 1.13
22 singlet -70.745015 4.56 36742 272.173 2.98E-03 -1.58E-01 -9.15E-03 3.86E-02 1.63E-01
23 singlet -70.743751 4.59 37019 270.134 4.25E-02 -1.28E-01 1.21E-01 5.89E-01 6.15E-01
24 singlet -70.742088 4.63 37384 267.496 3.89E-02 1.74E-01 -3.73E-02 5.58E-01 5.86E-01
25 singlet -70.741742 4.64 37460 266.954 3.83E-02 -1.81E-01 -4.39E-01 -3.33E-01 5.80E-01
26 singlet -70.741604 4.65 37490 266.739 1.56E-02 -5.08E-02 1.42E-01 -3.38E-01 3.70E-01
27 singlet -70.741176 4.66 37584 266.072 9.65E-04 2.43E-02 8.84E-02 -6.40E-03 9.19E-02
28 singlet -70.739521 4.70 37947 263.526 1.77E-02 2.73E-02 -2.70E-01 2.82E-01 3.92E-01
29 singlet -70.738928 4.72 38078 262.625 4.50E-02 -5.48E-02 5.61E-01 -2.66E-01 6.23E-01
30 singlet -70.737833 4.75 38318 260.977 7.55E-03 -9.81E-02 -1.71E-01 -1.60E-01 2.54E-01
31 singlet -70.737542 4.76 38382 260.542 2.77E-02 1.87E-01 2.28E-01 3.88E-01 4.87E-01
32 singlet -70.736638 4.78 38580 259.203 2.11E-02 2.75E-01 3.13E-01 -7.77E-02 4.24E-01
33 singlet -70.735892 4.80 38744 258.108 1.06E-02 -8.68E-02 2.60E-01 1.22E-01 3.00E-01
34 singlet -70.735705 4.81 38785 257.835 3.00E-02 1.41E-01 4.19E-01 2.43E-01 5.05E-01
35 singlet -70.735345 4.82 38864 257.311 4.24E-02 -2.76E-02 2.68E-01 5.35E-01 5.99E-01
36 singlet -70.734852 4.83 38972 256.596 1.10E-01 1.96E-01 -3.05E-01 -8.92E-01 9.64E-01
37 singlet -70.733728 4.86 39219 254.983 1.27E-03 3.41E-02 7.31E-02 6.44E-02 1.03E-01
38 singlet -70.733475 4.87 39274 254.621 3.09E-03 1.13E-01 -1.74E-02 1.12E-01 1.60E-01
39 singlet -70.732412 4.90 39508 253.117 7.86E-03 -2.28E-01 -1.02E-01 -5.50E-02 2.55E-01
40 singlet -70.732120 4.91 39572 252.708 6.11E-03 1.11E-01 -1.81E-01 7.44E-02 2.25E-01
41 singlet -70.731696 4.92 39665 252.115 5.19E-03 1.92E-01 -6.55E-02 4.33E-02 2.07E-01
42 singlet -70.731550 4.92 39697 251.912 4.55E-04 6.05E-02 -8.95E-03 5.13E-03 6.14E-02
43 singlet -70.729713 4.97 40100 249.379 2.33E-02 2.49E-01 -1.71E-01 -3.17E-01 4.38E-01
44 singlet -70.729166 4.99 40220 248.635 5.87E-03 -9.18E-02 8.68E-02 -1.79E-01 2.19E-01
45 singlet -70.728957 4.99 40266 248.352 3.03E-03 -1.45E-02 -2.54E-02 -1.54E-01 1.57E-01
46 singlet -70.727817 5.02 40516 246.817 1.86E-02 3.80E-01 5.99E-02 5.22E-02 3.88E-01
47 singlet -70.727662 5.03 40550 246.610 4.61E-02 -6.03E-01 4.05E-02 9.36E-02 6.12E-01
48 singlet -70.727557 5.03 40573 246.470 2.31E-02 -3.98E-01 6.99E-02 1.55E-01 4.33E-01
49 singlet -70.726198 5.07 40872 244.671 5.45E-04 -8.25E-03 6.56E-02 3.37E-03 6.62E-02
50 singlet -70.725291 5.09 41071 243.485 4.76E-02 -2.80E-02 -2.04E-01 -5.82E-01 6.17E-01
51 singlet -70.725068 5.10 41120 243.196 1.71E-04 -3.78E-03 -3.28E-02 1.68E-02 3.71E-02
52 singlet -70.724257 5.12 41297 242.148 1.59E-02 -7.16E-02 -8.49E-02 3.39E-01 3.57E-01
53 singlet -70.723920 5.13 41371 241.716 1.72E-02 -2.98E-01 8.00E-02 -2.04E-01 3.70E-01
54 singlet -70.723550 5.14 41453 241.242 1.12E-02 -1.80E-01 6.54E-02 -2.29E-01 2.99E-01
55 singlet -70.723029 5.15 41567 240.578 6.43E-03 1.92E-02 -1.39E-01 1.76E-01 2.25E-01
56 singlet -70.722435 5.17 41697 239.825 7.58E-03 1.86E-01 -5.61E-02 -1.48E-01 2.44E-01
57 singlet -70.722295 5.17 41728 239.649 4.38E-03 -1.44E-01 -1.17E-01 9.19E-03 1.86E-01
58 singlet -70.722043 5.18 41783 239.332 2.09E-02 3.74E-01 6.04E-03 -1.55E-01 4.05E-01
59 singlet -70.721505 5.20 41901 238.658 1.78E-02 3.30E-01 -1.00E-01 1.44E-01 3.74E-01
60 singlet -70.721407 5.20 41923 238.535 4.49E-02 -5.26E-01 1.03E-01 -2.54E-01 5.94E-01
61 singlet -70.721207 5.20 41967 238.285 2.22E-02 -3.72E-02 7.17E-03 4.16E-01 4.17E-01
62 singlet -70.720253 5.23 42176 237.103 7.75E-03 2.85E-02 1.68E-01 1.77E-01 2.46E-01
63 singlet -70.719593 5.25 42321 236.291 5.96E-03 1.72E-01 8.15E-02 1.00E-01 2.15E-01
64 singlet -70.719503 5.25 42341 236.180 5.58E-05 -8.43E-03 6.49E-04 -1.90E-02 2.07E-02
65 singlet -70.719203 5.26 42407 235.814 3.68E-03 1.37E-01 9.81E-02 1.09E-02 1.69E-01
66 singlet -70.718773 5.27 42501 235.291 2.56E-03 -1.32E-01 -1.92E-02 -4.51E-02 1.40E-01
67 singlet -70.718631 5.27 42532 235.118 2.44E-03 1.20E-01 5.48E-02 3.70E-02 1.37E-01
68 singlet -70.717753 5.30 42725 234.058 2.87E-03 -1.39E-01 -3.67E-02 -3.73E-02 1.48E-01
69 singlet -70.717563 5.30 42767 233.830 1.10E-03 6.07E-02 6.95E-02 3.49E-03 9.24E-02
70 singlet -70.716893 5.32 42914 233.028 3.12E-03 1.19E-01 -7.82E-02 -5.85E-02 1.54E-01
71 singlet -70.716643 5.33 42969 232.731 5.12E-03 1.64E-01 -1.01E-01 -4.50E-02 1.98E-01
72 singlet -70.716298 5.34 43044 232.321 6.87E-03 1.99E-01 6.24E-02 -9.42E-02 2.29E-01
73 singlet -70.716017 5.34 43106 231.989 2.06E-02 -2.23E-01 1.18E-02 3.28E-01 3.97E-01
74 singlet -70.715495 5.36 43220 231.374 2.03E-02 -1.62E-01 3.48E-01 -8.58E-02 3.93E-01
75 singlet -70.715354 5.36 43252 231.208 1.55E-03 -9.76E-02 -4.71E-02 -9.35E-03 1.08E-01
76 singlet -70.714521 5.39 43434 230.235 8.41E-03 1.56E-01 1.65E-01 1.09E-01 2.52E-01
77 singlet -70.712774 5.43 43818 228.220 2.77E-02 1.81E-01 -7.48E-02 -4.11E-01 4.56E-01
78 singlet -70.712596 5.44 43857 228.017 5.20E-02 4.83E-01 2.90E-01 2.69E-01 6.25E-01
79 singlet -70.712176 5.45 43949 227.538 4.30E-03 -2.14E-02 -1.09E-01 -1.40E-01 1.79E-01
80 singlet -70.711649 5.46 44065 226.942 1.88E-02 -8.82E-02 2.09E-01 2.98E-01 3.75E-01
81 singlet -70.711328 5.47 44135 226.579 3.27E-03 2.74E-02 -1.03E-01 1.13E-01 1.56E-01
82 singlet -70.710762 5.49 44259 225.944 9.66E-04 3.25E-02 7.80E-02 -5.59E-03 8.47E-02
83 singlet -70.710602 5.49 44294 225.764 1.91E-03 -4.88E-02 1.08E-01 7.13E-03 1.19E-01
84 singlet -70.710530 5.49 44310 225.684 1.31E-02 1.20E-01 -2.70E-01 1.01E-01 3.12E-01
85 singlet -70.709986 5.51 44430 225.078 2.84E-04 -1.99E-03 -3.63E-02 2.79E-02 4.59E-02
86 singlet -70.709893 5.51 44450 224.974 1.02E-02 -1.74E-01 -2.08E-01 4.54E-02 2.75E-01
87 singlet -70.709711 5.52 44490 224.772 6.46E-03 -4.75E-02 -1.88E-01 -1.00E-01 2.18E-01
88 singlet -70.709510 5.52 44534 224.550 3.33E-03 -9.81E-02 -1.15E-01 -4.05E-02 1.57E-01
89 singlet -70.709356 5.53 44568 224.379 4.22E-03 8.97E-02 -8.06E-02 -1.29E-01 1.76E-01
90 singlet -70.708932 5.54 44661 223.912 2.64E-03 1.04E-01 -3.57E-02 8.48E-02 1.39E-01
91 singlet -70.708628 5.55 44728 223.578 1.93E-03 -6.93E-02 -5.99E-02 -7.64E-02 1.19E-01
92 singlet -70.708261 5.56 44808 223.176 2.32E-03 1.02E-01 8.05E-02 -5.15E-03 1.30E-01
93 singlet -70.707649 5.57 44942 222.509 1.92E-02 3.71E-01 3.92E-02 -3.41E-02 3.75E-01
94 singlet -70.707266 5.58 45027 222.093 3.48E-03 -7.43E-02 1.05E-01 9.32E-02 1.59E-01
95 singlet -70.706996 5.59 45086 221.801 4.48E-03 -4.89E-02 -7.73E-02 -1.56E-01 1.81E-01
96 singlet -70.706950 5.59 45096 221.752 4.75E-03 -1.75E-01 -5.06E-02 3.56E-02 1.86E-01
97 singlet -70.706284 5.61 45242 221.036 1.53E-02 2.20E-01 1.51E-01 2.01E-01 3.34E-01
98 singlet -70.705857 5.62 45336 220.579 2.62E-03 1.27E-01 2.99E-02 -4.35E-02 1.38E-01
99 singlet -70.705773 5.62 45354 220.489 1.22E-04 1.52E-02 -8.89E-03 2.39E-02 2.98E-02
100 singlet -70.705503 5.63 45414 220.201 3.53E-03 1.09E-01 7.62E-02 8.83E-02 1.60E-01
101 singlet -70.704841 5.65 45559 219.499 1.03E-04 1.54E-02 -1.95E-02 -1.11E-02 2.73E-02
102 singlet -70.704693 5.65 45591 219.342 1.99E-02 2.16E-01 3.07E-01 5.21E-02 3.79E-01
103 singlet -70.704358 5.66 45665 218.990 4.46E-02 -4.23E-01 -3.68E-01 8.32E-02 5.67E-01
104 singlet -70.704214 5.67 45696 218.838 3.27E-02 -2.24E-01 3.38E-01 2.65E-01 4.85E-01
105 singlet -70.703716 5.68 45806 218.316 9.72E-03 -1.11E-01 2.39E-01 6.55E-03 2.64E-01
106 singlet -70.703448 5.69 45864 218.036 3.98E-03 -1.37E-01 -8.17E-02 -5.44E-02 1.69E-01
107 singlet -70.703019 5.70 45959 217.589 8.41E-04 3.05E-02 -6.69E-02 -2.47E-02 7.76E-02
108 singlet -70.702547 5.71 46062 217.100 1.51E-02 1.87E-01 2.89E-02 -2.68E-01 3.28E-01
109 singlet -70.701585 5.74 46273 216.109 1.89E-03 -7.37E-02 -6.77E-02 -5.86E-02 1.16E-01
110 singlet -70.701459 5.74 46301 215.980 5.17E-03 1.54E-01 -6.52E-02 -9.33E-02 1.91E-01
111 singlet -70.701218 5.75 46354 215.734 3.77E-02 8.30E-04 -4.37E-01 -2.76E-01 5.17E-01
112 singlet -70.700945 5.75 46414 215.455 1.32E-02 -1.89E-01 -2.29E-01 -7.34E-02 3.06E-01
113 singlet -70.700481 5.77 46516 214.983 3.12E-02 -3.76E-01 -1.08E-01 -2.61E-01 4.70E-01
114 singlet -70.700313 5.77 46553 214.813 2.44E-03 2.23E-03 2.00E-02 -1.29E-01 1.31E-01
115 singlet -70.700224 5.77 46572 214.723 7.05E-03 -3.24E-02 -5.41E-02 2.14E-01 2.23E-01
116 singlet -70.699824 5.79 46660 214.319 6.71E-03 5.54E-02 2.06E-01 4.08E-02 2.17E-01
117 singlet -70.699739 5.79 46678 214.234 1.57E-02 -3.17E-01 9.97E-02 -1.64E-02 3.32E-01
118 singlet -70.699712 5.79 46684 214.206 3.26E-02 -1.23E-01 -2.51E-01 -3.89E-01 4.79E-01
119 singlet -70.699286 5.80 46778 213.778 1.01E-02 8.24E-02 2.14E-01 -1.37E-01 2.67E-01
120 singlet -70.699171 5.80 46803 213.663 2.20E-03 -6.66E-02 4.13E-02 9.68E-02 1.24E-01
121 singlet -70.699045 5.81 46831 213.537 3.03E-03 -1.44E-01 -1.96E-02 7.59E-03 1.46E-01
122 singlet -70.698491 5.82 46952 212.984 2.21E-02 -2.17E-01 9.58E-02 3.13E-01 3.93E-01
123 singlet -70.698191 5.83 47018 212.686 2.55E-02 -1.50E-01 3.31E-01 2.14E-01 4.22E-01
124 singlet -70.697930 5.84 47076 212.427 1.42E-02 1.29E-01 -2.04E-01 2.02E-01 3.15E-01
125 singlet -70.697542 5.85 47161 212.043 3.35E-02 -3.89E-01 4.81E-02 2.83E-01 4.84E-01
126 singlet -70.697227 5.86 47230 211.732 6.35E-02 -6.06E-01 -9.38E-02 2.57E-01 6.65E-01
127 singlet -70.697072 5.86 47264 211.580 1.92E-02 2.69E-01 1.59E-01 -1.88E-01 3.65E-01
128 singlet -70.697038 5.86 47271 211.546 3.70E-03 -9.24E-02 -3.79E-02 1.25E-01 1.60E-01
129 singlet -70.696835 5.87 47316 211.348 1.23E-02 -1.97E-01 -8.81E-02 1.97E-01 2.92E-01
130 singlet -70.696531 5.87 47383 211.050 2.20E-03 4.05E-02 -1.15E-02 -1.16E-01 1.23E-01
131 singlet -70.696062 5.89 47486 210.593 8.09E-03 -1.67E-01 1.36E-01 -9.70E-02 2.36E-01
132 singlet -70.695776 5.90 47548 210.315 1.98E-03 3.82E-02 6.69E-02 8.81E-02 1.17E-01
133 singlet -70.695494 5.90 47610 210.041 1.00E-02 -1.45E-01 1.89E-01 1.11E-01 2.63E-01
134 singlet -70.695088 5.91 47699 209.649 6.38E-03 -1.79E-02 1.22E-01 -1.69E-01 2.09E-01
135 singlet -70.694630 5.93 47800 209.208 1.06E-02 -1.85E-01 1.52E-02 -1.96E-01 2.70E-01
136 singlet -70.694534 5.93 47821 209.116 4.85E-03 6.74E-02 4.11E-02 1.64E-01 1.82E-01
137 singlet -70.694393 5.93 47852 208.980 7.09E-03 -2.20E-01 -1.27E-02 7.00E-03 2.20E-01
138 singlet -70.693991 5.94 47940 208.596 1.77E-02 3.48E-01 3.88E-03 5.40E-04 3.48E-01
139 singlet -70.693657 5.95 48013 208.277 1.92E-02 -3.40E-01 -1.25E-01 8.29E-03 3.63E-01
140 singlet -70.693635 5.95 48018 208.256 3.31E-03 -1.33E-01 -4.21E-02 5.60E-02 1.50E-01
141 singlet -70.693368 5.96 48077 208.003 2.23E-03 -1.77E-02 1.10E-01 5.20E-02 1.23E-01
142 singlet -70.693140 5.97 48127 207.786 7.60E-03 -2.22E-01 5.44E-03 -4.92E-02 2.28E-01
143 singlet -70.692847 5.97 48191 207.509 4.63E-02 -4.93E-01 -2.21E-01 1.55E-01 5.62E-01
144 singlet -70.692471 5.99 48274 207.154 4.78E-02 -3.79E-01 2.36E-01 3.56E-01 5.71E-01
145 singlet -70.692094 6.00 48356 206.800 1.03E-02 1.14E-01 -4.65E-02 2.35E-01 2.65E-01
146 singlet -70.691852 6.00 48410 206.573 3.35E-02 -7.15E-02 -2.19E-01 4.18E-01 4.77E-01
147 singlet -70.691478 6.01 48492 206.223 5.89E-02 5.68E-01 -2.77E-01 2.60E-02 6.32E-01
148 singlet -70.691102 6.02 48574 205.873 2.44E-03 -8.92E-02 -1.35E-02 9.17E-02 1.28E-01
149 singlet -70.690734 6.03 48655 205.531 4.56E-03 7.83E-02 1.74E-02 1.56E-01 1.75E-01
150 singlet -70.690388 6.04 48731 205.211 1.04E-02 -2.32E-01 -1.16E-01 5.48E-02 2.65E-01
151 singlet -70.689881 6.06 48842 204.744 5.12E-02 4.84E-01 -1.27E-01 -3.07E-01 5.87E-01
152 singlet -70.689606 6.06 48903 204.490 4.10E-02 3.74E-01 3.26E-01 1.70E-01 5.25E-01
153 singlet -70.689516 6.07 48922 204.408 2.10E-02 -2.04E-01 2.92E-01 -1.20E-01 3.76E-01
154 singlet -70.689108 6.08 49012 204.035 9.09E-02 -5.17E-01 -4.53E-01 3.71E-01 7.81E-01
155 singlet -70.688949 6.08 49047 203.890 3.00E-02 -1.88E-01 -1.92E-01 -3.58E-01 4.48E-01
156 singlet -70.688461 6.09 49154 203.445 6.36E-03 -1.02E-01 -1.65E-01 6.88E-02 2.06E-01
157 singlet -70.688324 6.10 49184 203.321 1.39E-02 -1.55E-01 -2.60E-01 -4.12E-02 3.06E-01
158 singlet -70.687956 6.11 49265 202.988 3.31E-03 -5.21E-02 -1.35E-01 3.18E-02 1.48E-01
159 singlet -70.687731 6.11 49314 202.784 6.73E-03 5.63E-02 -6.04E-02 1.95E-01 2.11E-01
160 singlet -70.687457 6.12 49374 202.538 7.75E-03 -2.94E-02 2.60E-02 2.23E-01 2.27E-01
161 singlet -70.687255 6.13 49418 202.356 2.29E-02 -2.86E-02 -3.71E-01 -1.20E-01 3.91E-01
162 singlet -70.687036 6.13 49466 202.159 1.55E-02 -1.97E-01 -2.53E-01 4.55E-03 3.21E-01
163 singlet -70.686881 6.14 49500 202.020 1.91E-02 3.83E-02 3.54E-01 -2.14E-02 3.57E-01
164 singlet -70.686413 6.15 49603 201.601 1.91E-02 9.13E-02 -6.14E-02 -3.38E-01 3.56E-01
165 singlet -70.686343 6.15 49619 201.539 4.50E-03 8.34E-02 1.33E-01 7.11E-02 1.72E-01
166 singlet -70.686193 6.16 49651 201.406 9.81E-03 -1.23E-01 -2.01E-01 -9.57E-02 2.55E-01
167 singlet -70.685735 6.17 49752 200.998 1.22E-02 3.20E-02 1.96E-01 2.03E-01 2.84E-01
168 singlet -70.685297 6.18 49848 200.611 2.41E-02 -3.71E-01 -1.42E-01 2.34E-02 3.99E-01
169 singlet -70.685100 6.19 49891 200.437 8.62E-03 4.30E-03 -2.33E-01 5.05E-02 2.38E-01
170 singlet -70.684982 6.19 49917 200.334 1.21E-02 -1.18E-01 2.51E-01 5.18E-02 2.82E-01
171 singlet -70.684841 6.19 49948 200.209 2.84E-02 1.05E-01 -2.59E-01 -3.30E-01 4.33E-01
172 singlet -70.684611 6.20 49999 200.007 6.08E-03 1.13E-01 -1.01E-01 -1.30E-01 2.00E-01
173 singlet -70.684446 6.20 50035 199.862 5.08E-03 7.38E-02 -7.80E-02 1.47E-01 1.82E-01
174 singlet -70.684169 6.21 50096 199.620 2.34E-02 -1.85E-01 3.26E-01 -1.12E-01 3.92E-01
175 singlet -70.683966 6.22 50140 199.442 9.72E-03 -2.07E-02 -1.63E-01 1.91E-01 2.52E-01
176 singlet -70.683756 6.22 50186 199.259 5.72E-02 -4.64E-01 -9.42E-02 3.88E-01 6.12E-01
177 singlet -70.683584 6.23 50224 199.110 9.24E-03 2.04E-01 -5.17E-03 -1.36E-01 2.46E-01
178 singlet -70.683422 6.23 50260 198.968 1.80E-03 -5.47E-02 5.17E-03 9.36E-02 1.08E-01
179 singlet -70.683196 6.24 50309 198.773 1.28E-02 1.12E-01 -2.45E-01 -1.04E-01 2.90E-01
180 singlet -70.683112 6.24 50328 198.700 8.09E-02 3.07E-01 -4.10E-01 -5.15E-01 7.27E-01
181 singlet -70.682936 6.24 50366 198.547 3.04E-02 1.91E-02 -3.02E-01 -3.27E-01 4.45E-01
182 singlet -70.682863 6.25 50382 198.484 1.81E-02 -2.95E-01 6.66E-03 1.75E-01 3.43E-01
183 singlet -70.682659 6.25 50427 198.308 2.54E-02 2.41E-01 2.97E-02 3.27E-01 4.07E-01
184 singlet -70.682570 6.25 50447 198.231 5.67E-03 5.51E-02 -5.83E-02 1.74E-01 1.92E-01
185 singlet -70.682129 6.27 50543 197.852 4.54E-03 1.54E-01 -6.97E-02 2.90E-02 1.72E-01
186 singlet -70.681896 6.27 50595 197.651 8.29E-03 -1.48E-01 -1.54E-01 8.96E-02 2.32E-01
187 singlet -70.681684 6.28 50641 197.470 2.68E-02 2.15E-03 4.15E-01 4.56E-02 4.17E-01
188 singlet -70.681242 6.29 50738 197.092 6.61E-03 -1.54E-01 -4.64E-02 -1.29E-01 2.07E-01
189 singlet -70.680982 6.30 50795 196.871 1.73E-02 -2.04E-01 -2.64E-01 -2.20E-02 3.35E-01
190 singlet -70.680457 6.31 50910 196.426 1.50E-02 -2.32E-01 1.92E-01 -7.68E-02 3.12E-01
191 singlet -70.680197 6.32 50968 196.205 1.42E-02 -1.66E-01 -2.52E-01 2.86E-02 3.03E-01
192 singlet -70.679849 6.33 51044 195.912 8.91E-03 1.70E-01 3.76E-02 1.63E-01 2.39E-01
193 singlet -70.679521 6.34 51116 195.636 2.84E-02 8.94E-02 -3.64E-01 -2.05E-01 4.28E-01
194 singlet -70.679367 6.34 51150 195.506 8.15E-02 -2.26E-03 6.79E-01 2.51E-01 7.24E-01
195 singlet -70.678920 6.35 51248 195.133 1.07E-01 7.37E-02 -7.82E-01 -2.69E-01 8.30E-01
196 singlet -70.678753 6.36 51284 194.993 9.52E-03 -6.39E-02 -1.80E-01 -1.56E-01 2.47E-01
197 singlet -70.678654 6.36 51306 194.911 3.50E-02 -3.49E-04 4.23E-01 2.13E-01 4.74E-01
198 singlet -70.678534 6.36 51332 194.811 7.90E-03 1.26E-01 1.42E-01 -1.20E-01 2.25E-01
199 singlet -70.678264 6.37 51392 194.586 7.01E-03 -2.21E-02 5.77E-02 2.02E-01 2.11E-01
200 singlet -70.677892 6.38 51473 194.277 1.89E-02 -1.71E-01 2.48E-01 1.72E-01 3.48E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.26Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.4525 104a -0.5024 1.89
103a -4.3933 104a -0.5024 97.14

2 singlet∆E (eV): 3.62Osc. strength : 5.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -5.7513 104a -0.5024 1.8
100a -4.7289 104a -0.5024 6.23
102a -4.7021 104a -0.5024 90.31

3 singlet∆E (eV): 3.75Osc. strength : 2.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.7165 104a -0.5024 99.36

4 singlet∆E (eV): 3.77Osc. strength : 5.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -4.7289 104a -0.5024 91.58
102a -4.7021 104a -0.5024 6.31

5 singlet∆E (eV): 3.95Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -4.7021 108a 0.5655 5.44
103a -4.3933 105a 0.0713 14.88
103a -4.3933 106a 0.2862 57.63
103a -4.3933 107a 0.4860 16.98

6 singlet∆E (eV): 3.97Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -4.3933 105a 0.0713 83.63
103a -4.3933 106a 0.2862 10.4
103a -4.3933 107a 0.4860 2.66

7 singlet∆E (eV): 4.10Osc. strength : 6.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -4.7289 106a 0.2862 2.94
100a -4.7289 107a 0.4860 1.31
102a -4.7021 106a 0.2862 22.67
102a -4.7021 107a 0.4860 9.83
103a -4.3933 107a 0.4860 4.03
103a -4.3933 108a 0.5655 46.73
103a -4.3933 109a 0.7769 3.71
103a -4.3933 111a 0.8676 1.67

8 singlet∆E (eV): 4.18Osc. strength : 3.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.7165 106a 0.2862 42.24
101a -4.7165 107a 0.4860 10.17
101a -4.7165 108a 0.5655 29.45
101a -4.7165 111a 0.8676 2.18
101a -4.7165 112a 0.9400 5.35
101a -4.7165 113a 1.0341 1.47
102a -4.7021 106a 0.2862 1.97

9 singlet∆E (eV): 4.21Osc. strength : 3.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -4.7289 106a 0.2862 25.24
100a -4.7289 107a 0.4860 23.62
100a -4.7289 108a 0.5655 17.32
100a -4.7289 109a 0.7769 10.44
100a -4.7289 111a 0.8676 1.97
100a -4.7289 113a 1.0341 2.88
101a -4.7165 106a 0.2862 1.41
101a -4.7165 107a 0.4860 1.21
102a -4.7021 106a 0.2862 3.56
102a -4.7021 107a 0.4860 2.9

10 singlet∆E (eV): 4.30Osc. strength : 4.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -4.7289 105a 0.0713 1.17
101a -4.7165 108a 0.5655 1.06
101a -4.7165 109a 0.7769 8.72
101a -4.7165 110a 0.8225 26.08
101a -4.7165 111a 0.8676 2.46
101a -4.7165 114a 1.0780 14.58
101a -4.7165 115a 1.1917 3.26
102a -4.7021 105a 0.0713 27.11
103a -4.3933 109a 0.7769 2.55
103a -4.3933 110a 0.8225 3.45

11 singlet∆E (eV): 4.31Osc. strength : 4.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -4.7289 105a 0.0713 1.89
101a -4.7165 109a 0.7769 3.98
101a -4.7165 110a 0.8225 12.43
101a -4.7165 111a 0.8676 1.25
101a -4.7165 114a 1.0780 5.78
101a -4.7165 115a 1.1917 1.27
102a -4.7021 105a 0.0713 65.18
103a -4.3933 110a 0.8225 1.15

12 singlet∆E (eV): 4.32Osc. strength : 2.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.8007 104a -0.5024 1.57
99a -5.4525 104a -0.5024 88.29
103a -4.3933 104a -0.5024 1.87
103a -4.3933 110a 0.8225 1.53

13 singlet∆E (eV): 4.33Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.4525 104a -0.5024 2.33
100a -4.7289 104a -0.5024 1.14
100a -4.7289 105a 0.0713 2.96
100a -4.7289 108a 0.5655 1.11
100a -4.7289 109a 0.7769 3.18
100a -4.7289 110a 0.8225 36.81
100a -4.7289 111a 0.8676 8.65
100a -4.7289 113a 1.0341 5.88
100a -4.7289 114a 1.0780 13.21
100a -4.7289 115a 1.1917 5.98

14 singlet∆E (eV): 4.36Osc. strength : 1.78E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.4525 106a 0.2862 1.28
101a -4.7165 105a 0.0713 1.11
101a -4.7165 110a 0.8225 1.53
102a -4.7021 108a 0.5655 5.06
102a -4.7021 109a 0.7769 1.47
102a -4.7021 114a 1.0780 1.28
103a -4.3933 106a 0.2862 20.42
103a -4.3933 107a 0.4860 31.26
103a -4.3933 108a 0.5655 4.78
103a -4.3933 109a 0.7769 8.63

15 singlet∆E (eV): 4.36Osc. strength : 3.81E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.4525 104a -0.5024 2.88
101a -4.7165 105a 0.0713 4.94
101a -4.7165 110a 0.8225 4
102a -4.7021 106a 0.2862 1.48
102a -4.7021 114a 1.0780 3.32
102a -4.7021 115a 1.1917 1.63
103a -4.3933 106a 0.2862 4.96
103a -4.3933 107a 0.4860 15.39
103a -4.3933 108a 0.5655 1.14
103a -4.3933 109a 0.7769 10.23

16 singlet∆E (eV): 4.37Osc. strength : 3.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -4.7289 105a 0.0713 1.75
101a -4.7165 105a 0.0713 91.08
103a -4.3933 109a 0.7769 1.22
103a -4.3933 110a 0.8225 2.86

17 singlet∆E (eV): 4.42Osc. strength : 1.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -4.7289 105a 0.0713 90.68
100a -4.7289 110a 0.8225 1.03
101a -4.7165 105a 0.0713 1.62
102a -4.7021 105a 0.0713 2.83

18 singlet∆E (eV): 4.46Osc. strength : 2.10E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.6298 104a -0.5024 8.69
102a -4.7021 107a 0.4860 2.44
102a -4.7021 108a 0.5655 6.32
102a -4.7021 110a 0.8225 1.49
102a -4.7021 111a 0.8676 1.75
103a -4.3933 107a 0.4860 10.15
103a -4.3933 108a 0.5655 3.53
103a -4.3933 109a 0.7769 24.65
103a -4.3933 110a 0.8225 21.74
103a -4.3933 113a 1.0341 7.83

19 singlet∆E (eV): 4.49Osc. strength : 3.92E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -5.7513 104a -0.5024 3.05
98a -5.6298 104a -0.5024 58.04
98a -5.6298 105a 0.0713 1.31
102a -4.7021 106a 0.2862 4.37
102a -4.7021 109a 0.7769 1.44
102a -4.7021 110a 0.8225 2.71
103a -4.3933 107a 0.4860 1.11
103a -4.3933 108a 0.5655 5.52
103a -4.3933 110a 0.8225 2.68
103a -4.3933 114a 1.0780 7.68

20 singlet∆E (eV): 4.50Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.6298 104a -0.5024 5.01
100a -4.7289 106a 0.2862 4.01
102a -4.7021 106a 0.2862 40.64
102a -4.7021 107a 0.4860 1.61
102a -4.7021 108a 0.5655 1.98
102a -4.7021 109a 0.7769 2.03
102a -4.7021 113a 1.0341 1.56
103a -4.3933 107a 0.4860 2.17
103a -4.3933 108a 0.5655 25.76
103a -4.3933 109a 0.7769 5.74

21 singlet∆E (eV): 4.53Osc. strength : 1.42E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -5.7513 104a -0.5024 87.54
102a -4.7021 104a -0.5024 1.24
102a -4.7021 110a 0.8225 1.76
103a -4.3933 114a 1.0780 2.38

22 singlet∆E (eV): 4.56Osc. strength : 2.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.6298 104a -0.5024 1.13
99a -5.4525 106a 0.2862 1.22
100a -4.7289 108a 0.5655 2.48
102a -4.7021 106a 0.2862 1.2
102a -4.7021 108a 0.5655 17.17
102a -4.7021 109a 0.7769 1.23
102a -4.7021 112a 0.9400 1.27
103a -4.3933 107a 0.4860 5.29
103a -4.3933 109a 0.7769 28.13
103a -4.3933 110a 0.8225 6.66

23 singlet∆E (eV): 4.59Osc. strength : 4.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -4.7021 106a 0.2862 5.65
102a -4.7021 107a 0.4860 10.67
102a -4.7021 108a 0.5655 1.23
102a -4.7021 110a 0.8225 1.21
102a -4.7021 112a 0.9400 7.21
102a -4.7021 113a 1.0341 1
103a -4.3933 108a 0.5655 3.15
103a -4.3933 110a 0.8225 2.54
103a -4.3933 111a 0.8676 35.55
103a -4.3933 112a 0.9400 2.95

24 singlet∆E (eV): 4.63Osc. strength : 3.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.9162 104a -0.5024 2.05
96a -5.8007 104a -0.5024 51.04
98a -5.6298 104a -0.5024 7.28
100a -4.7289 106a 0.2862 5.62
102a -4.7021 109a 0.7769 2.44
102a -4.7021 110a 0.8225 3.42
103a -4.3933 112a 0.9400 1.31
103a -4.3933 114a 1.0780 12.79

25 singlet∆E (eV): 4.64Osc. strength : 3.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.8007 104a -0.5024 5.07
100a -4.7289 106a 0.2862 30.91
100a -4.7289 108a 0.5655 3.93
100a -4.7289 109a 0.7769 8.31
100a -4.7289 110a 0.8225 1.11
100a -4.7289 111a 0.8676 2.5
100a -4.7289 113a 1.0341 5.22
100a -4.7289 116a 1.2229 1
100a -4.7289 117a 1.2725 1.42
101a -4.7165 106a 0.2862 18.38

26 singlet∆E (eV): 4.65Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.8007 104a -0.5024 16.44
100a -4.7289 106a 0.2862 9.87
100a -4.7289 113a 1.0341 1.48
101a -4.7165 106a 0.2862 24.53
101a -4.7165 107a 0.4860 1.75
101a -4.7165 108a 0.5655 10.15
101a -4.7165 111a 0.8676 2.51
101a -4.7165 112a 0.9400 10.59
101a -4.7165 113a 1.0341 2.71
101a -4.7165 115a 1.1917 1.7

27 singlet∆E (eV): 4.66Osc. strength : 9.65E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.0410 104a -0.5024 1.05
96a -5.8007 104a -0.5024 14.37
98a -5.6298 104a -0.5024 3.37
98a -5.6298 105a 0.0713 4.68
100a -4.7289 106a 0.2862 5.37
100a -4.7289 109a 0.7769 1.08
100a -4.7289 113a 1.0341 1.27
101a -4.7165 106a 0.2862 2.03
101a -4.7165 108a 0.5655 2.3
101a -4.7165 112a 0.9400 1.34

28 singlet∆E (eV): 4.70Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.9162 104a -0.5024 1.06
96a -5.8007 104a -0.5024 2.27
98a -5.6298 105a 0.0713 4.02
99a -5.4525 114a 1.0780 1.06
100a -4.7289 108a 0.5655 1.24
100a -4.7289 110a 0.8225 1.41
101a -4.7165 109a 0.7769 1.13
102a -4.7021 108a 0.5655 3.75
102a -4.7021 109a 0.7769 9.83
102a -4.7021 110a 0.8225 10.08

29 singlet∆E (eV): 4.72Osc. strength : 4.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.6298 105a 0.0713 2.22
102a -4.7021 106a 0.2862 1.28
102a -4.7021 107a 0.4860 8.16
102a -4.7021 108a 0.5655 8.85
102a -4.7021 109a 0.7769 1.2
102a -4.7021 110a 0.8225 3.5
102a -4.7021 111a 0.8676 1.21
102a -4.7021 114a 1.0780 1.86
102a -4.7021 115a 1.1917 3.76
103a -4.3933 106a 0.2862 1.91

30 singlet∆E (eV): 4.75Osc. strength : 7.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.9162 104a -0.5024 1.72
101a -4.7165 107a 0.4860 38.72
101a -4.7165 108a 0.5655 10.81
101a -4.7165 112a 0.9400 1.3
101a -4.7165 113a 1.0341 1.49
101a -4.7165 114a 1.0780 1.95
101a -4.7165 116a 1.2229 1.03
102a -4.7021 106a 0.2862 1.7
102a -4.7021 107a 0.4860 15.77
102a -4.7021 110a 0.8225 1.12

31 singlet∆E (eV): 4.76Osc. strength : 2.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.9162 104a -0.5024 1.81
98a -5.6298 105a 0.0713 1.01
100a -4.7289 107a 0.4860 4.7
101a -4.7165 107a 0.4860 24.77
101a -4.7165 108a 0.5655 6.19
101a -4.7165 113a 1.0341 2.03
101a -4.7165 114a 1.0780 1.11
102a -4.7021 106a 0.2862 3.59
102a -4.7021 107a 0.4860 17.3
102a -4.7021 109a 0.7769 1.64

32 singlet∆E (eV): 4.78Osc. strength : 2.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.9162 104a -0.5024 13.58
102a -4.7021 108a 0.5655 3.57
102a -4.7021 109a 0.7769 1.58
102a -4.7021 111a 0.8676 1.17
102a -4.7021 112a 0.9400 1.48
102a -4.7021 113a 1.0341 1.32
102a -4.7021 114a 1.0780 1.78
102a -4.7021 116a 1.2229 2.3
103a -4.3933 106a 0.2862 1.12
103a -4.3933 109a 0.7769 1.47

33 singlet∆E (eV): 4.80Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.9162 104a -0.5024 21.76
98a -5.6298 105a 0.0713 1.02
100a -4.7289 109a 0.7769 1.63
102a -4.7021 106a 0.2862 1.42
102a -4.7021 107a 0.4860 9.34
102a -4.7021 108a 0.5655 12.95
102a -4.7021 109a 0.7769 5.49
102a -4.7021 110a 0.8225 5.57
103a -4.3933 107a 0.4860 1.16
103a -4.3933 111a 0.8676 16.17

34 singlet∆E (eV): 4.81Osc. strength : 3.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.0410 104a -0.5024 1.33
95a -5.9162 104a -0.5024 44.73
96a -5.8007 104a -0.5024 2.33
98a -5.6298 105a 0.0713 4.7
100a -4.7289 107a 0.4860 1.07
102a -4.7021 107a 0.4860 2.53
102a -4.7021 108a 0.5655 10.07
102a -4.7021 109a 0.7769 1.29
102a -4.7021 116a 1.2229 2.07
103a -4.3933 111a 0.8676 2.26

35 singlet∆E (eV): 4.82Osc. strength : 4.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.0410 104a -0.5024 2.35
95a -5.9162 104a -0.5024 1.37
98a -5.6298 104a -0.5024 1.02
98a -5.6298 105a 0.0713 8.01
100a -4.7289 106a 0.2862 4.47
100a -4.7289 107a 0.4860 44.93
100a -4.7289 108a 0.5655 7.7
100a -4.7289 109a 0.7769 3.85
100a -4.7289 111a 0.8676 1.33
100a -4.7289 113a 1.0341 6.96

36 singlet∆E (eV): 4.83Osc. strength : 1.10E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.0410 104a -0.5024 8.63
91a -6.6210 104a -0.5024 2.22
95a -5.9162 104a -0.5024 7.72
96a -5.8007 104a -0.5024 2.22
96a -5.8007 105a 0.0713 1.44
97a -5.7513 104a -0.5024 1.3
97a -5.7513 105a 0.0713 3.29
98a -5.6298 104a -0.5024 5.63
98a -5.6298 105a 0.0713 28.48
99a -5.4525 105a 0.0713 2.81

37 singlet∆E (eV): 4.86Osc. strength : 1.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -4.7289 106a 0.2862 2.98
100a -4.7289 108a 0.5655 46.14
100a -4.7289 109a 0.7769 14.54
100a -4.7289 110a 0.8225 2.28
100a -4.7289 111a 0.8676 2.28
100a -4.7289 112a 0.9400 1.83
100a -4.7289 113a 1.0341 2.95
100a -4.7289 115a 1.1917 2.52
100a -4.7289 116a 1.2229 5.37
100a -4.7289 121a 1.5535 2.23

38 singlet∆E (eV): 4.87Osc. strength : 3.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -4.7289 109a 0.7769 2.9
102a -4.7021 108a 0.5655 2.08
102a -4.7021 109a 0.7769 28.23
102a -4.7021 110a 0.8225 6.73
102a -4.7021 111a 0.8676 4.4
102a -4.7021 114a 1.0780 10.5
102a -4.7021 121a 1.5535 1.02
103a -4.3933 107a 0.4860 1.95
103a -4.3933 112a 0.9400 2.12
103a -4.3933 113a 1.0341 17.69

39 singlet∆E (eV): 4.90Osc. strength : 7.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -4.7289 109a 0.7769 1.24
101a -4.7165 106a 0.2862 1.77
101a -4.7165 107a 0.4860 1.19
101a -4.7165 108a 0.5655 8.34
101a -4.7165 109a 0.7769 17.7
101a -4.7165 110a 0.8225 6.49
101a -4.7165 112a 0.9400 3.73
101a -4.7165 113a 1.0341 5.92
101a -4.7165 116a 1.2229 3.45
101a -4.7165 118a 1.3812 3.87

40 singlet∆E (eV): 4.91Osc. strength : 6.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.7165 106a 0.2862 5.77
101a -4.7165 107a 0.4860 6.12
101a -4.7165 108a 0.5655 14.76
101a -4.7165 109a 0.7769 3.46
101a -4.7165 110a 0.8225 2.1
101a -4.7165 111a 0.8676 7.54
101a -4.7165 112a 0.9400 11.34
101a -4.7165 113a 1.0341 3.34
101a -4.7165 114a 1.0780 4.2
101a -4.7165 115a 1.1917 8.6

41 singlet∆E (eV): 4.92Osc. strength : 5.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -4.7289 110a 0.8225 2.45
100a -4.7289 114a 1.0780 1.18
100a -4.7289 115a 1.1917 2.68
100a -4.7289 117a 1.2725 4
101a -4.7165 109a 0.7769 14.22
101a -4.7165 110a 0.8225 10.25
101a -4.7165 114a 1.0780 4.17
101a -4.7165 115a 1.1917 3.51
101a -4.7165 116a 1.2229 2.6
101a -4.7165 118a 1.3812 2.2

42 singlet∆E (eV): 4.92Osc. strength : 4.55E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -4.7289 109a 0.7769 4.95
100a -4.7289 110a 0.8225 3.45
100a -4.7289 112a 0.9400 2.67
100a -4.7289 114a 1.0780 16.91
100a -4.7289 115a 1.1917 17.5
100a -4.7289 117a 1.2725 19.01
100a -4.7289 119a 1.4748 4.11
101a -4.7165 109a 0.7769 2.2
101a -4.7165 110a 0.8225 1.67
101a -4.7165 117a 1.2725 2.62

43 singlet∆E (eV): 4.97Osc. strength : 2.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.4525 110a 0.8225 1.6
100a -4.7289 106a 0.2862 1.31
100a -4.7289 109a 0.7769 8.77
100a -4.7289 110a 0.8225 4.58
100a -4.7289 111a 0.8676 7.61
100a -4.7289 117a 1.2725 7.4
100a -4.7289 118a 1.3812 1.23
100a -4.7289 121a 1.5535 1.11
101a -4.7165 117a 1.2725 1.08
102a -4.7021 110a 0.8225 7.89

44 singlet∆E (eV): 4.99Osc. strength : 5.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -4.7289 109a 0.7769 2.46
100a -4.7289 110a 0.8225 4.5
100a -4.7289 111a 0.8676 5.36
100a -4.7289 113a 1.0341 2.29
101a -4.7165 109a 0.7769 1.82
101a -4.7165 114a 1.0780 4.35
101a -4.7165 115a 1.1917 1.49
101a -4.7165 116a 1.2229 9.23
101a -4.7165 117a 1.2725 4.09
101a -4.7165 119a 1.4748 2.42

45 singlet∆E (eV): 4.99Osc. strength : 3.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -4.7289 109a 0.7769 3.84
100a -4.7289 110a 0.8225 2.4
100a -4.7289 111a 0.8676 5.54
100a -4.7289 113a 1.0341 1.65
100a -4.7289 117a 1.2725 3.66
101a -4.7165 107a 0.4860 1.39
101a -4.7165 109a 0.7769 12
101a -4.7165 110a 0.8225 2.59
101a -4.7165 111a 0.8676 1.01
101a -4.7165 114a 1.0780 5.01

46 singlet∆E (eV): 5.02Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.8007 105a 0.0713 1.61
98a -5.6298 105a 0.0713 3.67
99a -5.4525 105a 0.0713 66.75
100a -4.7289 111a 0.8676 1.37
102a -4.7021 111a 0.8676 1.79
102a -4.7021 112a 0.9400 1.1
102a -4.7021 114a 1.0780 4.45
102a -4.7021 115a 1.1917 1.54
103a -4.3933 112a 0.9400 4.02
103a -4.3933 117a 1.2725 1.04

47 singlet∆E (eV): 5.03Osc. strength : 4.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.6298 105a 0.0713 1.24
99a -5.4525 105a 0.0713 20.97
99a -5.4525 106a 0.2862 1.61
99a -5.4525 110a 0.8225 1.78
100a -4.7289 109a 0.7769 1.22
100a -4.7289 111a 0.8676 3.54
100a -4.7289 114a 1.0780 1.23
102a -4.7021 109a 0.7769 1.4
102a -4.7021 111a 0.8676 8.2
102a -4.7021 112a 0.9400 3.74

48 singlet∆E (eV): 5.03Osc. strength : 2.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.4525 106a 0.2862 6.26
99a -5.4525 107a 0.4860 2.61
100a -4.7289 109a 0.7769 5.32
100a -4.7289 113a 1.0341 1.08
100a -4.7289 114a 1.0780 2.81
100a -4.7289 115a 1.1917 1.44
101a -4.7165 109a 0.7769 1.64
101a -4.7165 114a 1.0780 1.34
101a -4.7165 116a 1.2229 1.41
101a -4.7165 117a 1.2725 1.08

49 singlet∆E (eV): 5.07Osc. strength : 5.45E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -5.7513 108a 0.5655 1.59
99a -5.4525 105a 0.0713 3.23
99a -5.4525 106a 0.2862 54.19
99a -5.4525 107a 0.4860 9.25
102a -4.7021 108a 0.5655 3.65
102a -4.7021 109a 0.7769 1.38
102a -4.7021 114a 1.0780 2.08
102a -4.7021 116a 1.2229 1.06
103a -4.3933 118a 1.3812 3.77

50 singlet∆E (eV): 5.09Osc. strength : 4.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1978 104a -0.5024 29.56
94a -6.1828 104a -0.5024 61.68

51 singlet∆E (eV): 5.10Osc. strength : 1.71E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1978 104a -0.5024 65.38
94a -6.1828 104a -0.5024 31.35

52 singlet∆E (eV): 5.12Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -5.7513 106a 0.2862 1.11
98a -5.6298 106a 0.2862 5.57
99a -5.4525 108a 0.5655 1.48
100a -4.7289 113a 1.0341 3.15
100a -4.7289 114a 1.0780 1.21
102a -4.7021 107a 0.4860 2.01
102a -4.7021 109a 0.7769 3.6
102a -4.7021 112a 0.9400 19.88
102a -4.7021 117a 1.2725 4.51
103a -4.3933 115a 1.1917 9.91

53 singlet∆E (eV): 5.13Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.4525 106a 0.2862 2.58
102a -4.7021 110a 0.8225 1.22
102a -4.7021 111a 0.8676 10.34
102a -4.7021 112a 0.9400 4.25
102a -4.7021 113a 1.0341 17.19
102a -4.7021 116a 1.2229 9.35
102a -4.7021 117a 1.2725 3.03
102a -4.7021 121a 1.5535 1.37
103a -4.3933 111a 0.8676 1.32
103a -4.3933 113a 1.0341 1.59

54 singlet∆E (eV): 5.14Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.1828 104a -0.5024 1.18
100a -4.7289 107a 0.4860 4.24
100a -4.7289 109a 0.7769 3.26
100a -4.7289 111a 0.8676 5.09
100a -4.7289 112a 0.9400 3.58
100a -4.7289 113a 1.0341 11.28
100a -4.7289 114a 1.0780 4.86
100a -4.7289 115a 1.1917 1.32
100a -4.7289 117a 1.2725 2.67
100a -4.7289 120a 1.4836 1

55 singlet∆E (eV): 5.15Osc. strength : 6.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.6298 106a 0.2862 1.99
99a -5.4525 106a 0.2862 1.91
100a -4.7289 107a 0.4860 3.18
100a -4.7289 109a 0.7769 6.36
100a -4.7289 110a 0.8225 2.81
100a -4.7289 111a 0.8676 13.07
100a -4.7289 112a 0.9400 1.05
100a -4.7289 113a 1.0341 4.17
100a -4.7289 114a 1.0780 4.73
100a -4.7289 116a 1.2229 1.3

56 singlet∆E (eV): 5.17Osc. strength : 7.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.6298 106a 0.2862 14.5
99a -5.4525 108a 0.5655 2.01
101a -4.7165 107a 0.4860 3.88
101a -4.7165 110a 0.8225 1.43
101a -4.7165 112a 0.9400 13.57
101a -4.7165 113a 1.0341 24.68
101a -4.7165 114a 1.0780 1.11
101a -4.7165 116a 1.2229 1.37
101a -4.7165 122a 1.6245 2.14
102a -4.7021 109a 0.7769 1.15

57 singlet∆E (eV): 5.17Osc. strength : 4.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.8007 107a 0.4860 1.02
97a -5.7513 107a 0.4860 1.08
98a -5.6298 106a 0.2862 44
99a -5.4525 108a 0.5655 1.67
100a -4.7289 111a 0.8676 1.06
100a -4.7289 113a 1.0341 1.64
101a -4.7165 107a 0.4860 2
101a -4.7165 112a 0.9400 8.04
101a -4.7165 113a 1.0341 11.44
101a -4.7165 114a 1.0780 1.64

58 singlet∆E (eV): 5.18Osc. strength : 2.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.4293 104a -0.5024 4.38
97a -5.7513 106a 0.2862 1.02
98a -5.6298 106a 0.2862 5.61
99a -5.4525 108a 0.5655 1.05
99a -5.4525 110a 0.8225 1.2
100a -4.7289 115a 1.1917 2.72
100a -4.7289 117a 1.2725 1.13
101a -4.7165 111a 0.8676 1
101a -4.7165 112a 0.9400 2.99
101a -4.7165 113a 1.0341 5.95

59 singlet∆E (eV): 5.20Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -5.7513 106a 0.2862 2.06
98a -5.6298 106a 0.2862 1.85
100a -4.7289 111a 0.8676 2.79
101a -4.7165 109a 0.7769 6.91
101a -4.7165 111a 0.8676 51.33
101a -4.7165 112a 0.9400 9.29
101a -4.7165 117a 1.2725 1.01
103a -4.3933 117a 1.2725 1.21
103a -4.3933 120a 1.4836 2.8
103a -4.3933 121a 1.5535 3.49

60 singlet∆E (eV): 5.20Osc. strength : 4.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.4293 104a -0.5024 1.24
97a -5.7513 106a 0.2862 4.91
98a -5.6298 106a 0.2862 2.17
99a -5.4525 108a 0.5655 1.54
101a -4.7165 111a 0.8676 14.82
101a -4.7165 112a 0.9400 4.12
102a -4.7021 110a 0.8225 1.12
102a -4.7021 111a 0.8676 12
102a -4.7021 113a 1.0341 1.92
102a -4.7021 115a 1.1917 3.49

61 singlet∆E (eV): 5.20Osc. strength : 2.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.8007 106a 0.2862 1.94
97a -5.7513 105a 0.0713 1.21
97a -5.7513 106a 0.2862 15.98
97a -5.7513 107a 0.4860 2.4
98a -5.6298 106a 0.2862 1.52
99a -5.4525 107a 0.4860 2.62
99a -5.4525 108a 0.5655 10.05
102a -4.7021 111a 0.8676 4.84
102a -4.7021 114a 1.0780 1.09
102a -4.7021 115a 1.1917 1.8

62 singlet∆E (eV): 5.23Osc. strength : 7.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.6210 104a -0.5024 1.76
92a -6.4293 104a -0.5024 25.67
96a -5.8007 106a 0.2862 2.18
97a -5.7513 106a 0.2862 6.1
98a -5.6298 107a 0.4860 1.08
99a -5.4525 108a 0.5655 3.34
99a -5.4525 109a 0.7769 1.09
100a -4.7289 111a 0.8676 1.6
102a -4.7021 112a 0.9400 7.76
102a -4.7021 113a 1.0341 1.86

63 singlet∆E (eV): 5.25Osc. strength : 5.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.4293 104a -0.5024 26.08
97a -5.7513 105a 0.0713 3.81
99a -5.4525 108a 0.5655 1.05
100a -4.7289 108a 0.5655 1.44
100a -4.7289 110a 0.8225 11.24
100a -4.7289 112a 0.9400 2.96
100a -4.7289 113a 1.0341 8.46
100a -4.7289 114a 1.0780 7.47
100a -4.7289 116a 1.2229 1.05
100a -4.7289 117a 1.2725 2.2

64 singlet∆E (eV): 5.25Osc. strength : 5.58E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.4293 104a -0.5024 13.71
96a -5.8007 106a 0.2862 3.08
97a -5.7513 105a 0.0713 23.88
98a -5.6298 105a 0.0713 3.23
100a -4.7289 108a 0.5655 1.24
100a -4.7289 110a 0.8225 8.12
100a -4.7289 111a 0.8676 1.7
100a -4.7289 112a 0.9400 3.55
100a -4.7289 113a 1.0341 6.72
100a -4.7289 114a 1.0780 6.61

65 singlet∆E (eV): 5.26Osc. strength : 3.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.4293 104a -0.5024 16.33
97a -5.7513 105a 0.0713 51.13
98a -5.6298 105a 0.0713 4.72
100a -4.7289 110a 0.8225 1.41
100a -4.7289 112a 0.9400 1.93
100a -4.7289 114a 1.0780 1.59
100a -4.7289 117a 1.2725 1.33
102a -4.7021 112a 0.9400 1.74
102a -4.7021 113a 1.0341 1.38
102a -4.7021 115a 1.1917 1.31

66 singlet∆E (eV): 5.27Osc. strength : 2.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.8007 105a 0.0713 1.21
96a -5.8007 106a 0.2862 13.51
96a -5.8007 107a 0.4860 1.88
97a -5.7513 105a 0.0713 3.88
98a -5.6298 105a 0.0713 1.01
98a -5.6298 106a 0.2862 1.91
98a -5.6298 107a 0.4860 1.7
99a -5.4525 109a 0.7769 1.19
100a -4.7289 114a 1.0780 1.18
101a -4.7165 109a 0.7769 5.68

67 singlet∆E (eV): 5.27Osc. strength : 2.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.9162 108a 0.5655 1.14
96a -5.8007 105a 0.0713 2.02
96a -5.8007 106a 0.2862 23.55
96a -5.8007 107a 0.4860 3.23
97a -5.7513 105a 0.0713 2.56
98a -5.6298 106a 0.2862 1.86
98a -5.6298 107a 0.4860 3.44
99a -5.4525 109a 0.7769 2.05
100a -4.7289 112a 0.9400 1.17
101a -4.7165 109a 0.7769 4.57

68 singlet∆E (eV): 5.30Osc. strength : 2.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.8007 106a 0.2862 1.43
100a -4.7289 111a 0.8676 3.68
100a -4.7289 112a 0.9400 12.25
100a -4.7289 113a 1.0341 1.09
100a -4.7289 114a 1.0780 4.36
100a -4.7289 116a 1.2229 2.11
100a -4.7289 117a 1.2725 1.41
101a -4.7165 112a 0.9400 1.41
102a -4.7021 111a 0.8676 2.29
102a -4.7021 112a 0.9400 11.99

69 singlet∆E (eV): 5.30Osc. strength : 1.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.8007 106a 0.2862 2.14
100a -4.7289 111a 0.8676 10.15
100a -4.7289 112a 0.9400 37.4
100a -4.7289 114a 1.0780 10.35
100a -4.7289 122a 1.6245 1.74
102a -4.7021 116a 1.2229 4.06
102a -4.7021 117a 1.2725 3.75
102a -4.7021 120a 1.4836 1.08
103a -4.3933 118a 1.3812 2.16
103a -4.3933 119a 1.4748 5.8

70 singlet∆E (eV): 5.32Osc. strength : 3.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.9162 105a 0.0713 2.97
96a -5.8007 105a 0.0713 64.92
96a -5.8007 106a 0.2862 2.42
97a -5.7513 106a 0.2862 1.54
98a -5.6298 105a 0.0713 6.75
102a -4.7021 113a 1.0341 2.16
103a -4.3933 120a 1.4836 1.65
103a -4.3933 121a 1.5535 6.49

71 singlet∆E (eV): 5.33Osc. strength : 5.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.9162 106a 0.2862 2.54
96a -5.8007 105a 0.0713 14.86
96a -5.8007 108a 0.5655 1.48
97a -5.7513 106a 0.2862 11.13
97a -5.7513 107a 0.4860 1.57
99a -5.4525 108a 0.5655 3.15
100a -4.7289 113a 1.0341 1.67
102a -4.7021 113a 1.0341 10.47
102a -4.7021 114a 1.0780 1.26
102a -4.7021 119a 1.4748 2.94

72 singlet∆E (eV): 5.34Osc. strength : 6.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.7165 108a 0.5655 2.7
101a -4.7165 109a 0.7769 1.24
101a -4.7165 110a 0.8225 2.21
101a -4.7165 111a 0.8676 2.22
101a -4.7165 112a 0.9400 5.76
101a -4.7165 113a 1.0341 13.42
101a -4.7165 115a 1.1917 21.69
101a -4.7165 116a 1.2229 4.71
101a -4.7165 119a 1.4748 7.53
101a -4.7165 120a 1.4836 5.86

73 singlet∆E (eV): 5.34Osc. strength : 2.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.7165 113a 1.0341 2.55
101a -4.7165 115a 1.1917 2.34
102a -4.7021 112a 0.9400 1.24
102a -4.7021 115a 1.1917 3.33
102a -4.7021 116a 1.2229 17.36
102a -4.7021 117a 1.2725 3.69
102a -4.7021 121a 1.5535 1.83
102a -4.7021 122a 1.6245 1.12
103a -4.3933 112a 0.9400 2.14
103a -4.3933 116a 1.2229 1.21

74 singlet∆E (eV): 5.36Osc. strength : 2.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.9162 106a 0.2862 18.54
95a -5.9162 107a 0.4860 7.49
96a -5.8007 106a 0.2862 1.4
96a -5.8007 108a 0.5655 4.6
98a -5.6298 107a 0.4860 2.09
98a -5.6298 108a 0.5655 2.6
99a -5.4525 107a 0.4860 3.88
99a -5.4525 109a 0.7769 1.09
99a -5.4525 111a 0.8676 1.28
100a -4.7289 116a 1.2229 2.02

75 singlet∆E (eV): 5.36Osc. strength : 1.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.6298 107a 0.4860 1.02
100a -4.7289 108a 0.5655 2.96
100a -4.7289 111a 0.8676 1.28
100a -4.7289 112a 0.9400 12.69
100a -4.7289 113a 1.0341 8.3
100a -4.7289 114a 1.0780 4.19
100a -4.7289 115a 1.1917 9.14
100a -4.7289 116a 1.2229 14.49
100a -4.7289 117a 1.2725 2.04
100a -4.7289 119a 1.4748 4.74

76 singlet∆E (eV): 5.39Osc. strength : 8.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.9162 106a 0.2862 17.5
95a -5.9162 107a 0.4860 8.88
95a -5.9162 108a 0.5655 2.89
96a -5.8007 106a 0.2862 5.08
96a -5.8007 107a 0.4860 3.34
96a -5.8007 108a 0.5655 3.17
102a -4.7021 113a 1.0341 2.05
102a -4.7021 116a 1.2229 6.51
102a -4.7021 118a 1.3812 11.68
102a -4.7021 119a 1.4748 1.73

77 singlet∆E (eV): 5.43Osc. strength : 2.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.6210 104a -0.5024 28.01
92a -6.4293 104a -0.5024 1.94
95a -5.9162 106a 0.2862 1.57
97a -5.7513 106a 0.2862 2.43
99a -5.4525 106a 0.2862 5.99
99a -5.4525 107a 0.4860 21.94
99a -5.4525 114a 1.0780 1.44
100a -4.7289 111a 0.8676 1.64
100a -4.7289 115a 1.1917 1.68
100a -4.7289 116a 1.2229 6.65

78 singlet∆E (eV): 5.44Osc. strength : 5.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.6210 104a -0.5024 40.57
92a -6.4293 104a -0.5024 2.43
97a -5.7513 110a 0.8225 1.23
99a -5.4525 106a 0.2862 5.66
99a -5.4525 107a 0.4860 22.12
99a -5.4525 112a 0.9400 1.01
101a -4.7165 118a 1.3812 2.63

79 singlet∆E (eV): 5.45Osc. strength : 4.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.6210 104a -0.5024 4.18
97a -5.7513 106a 0.2862 2.68
99a -5.4525 106a 0.2862 1.7
99a -5.4525 107a 0.4860 7.4
99a -5.4525 108a 0.5655 1.64
100a -4.7289 109a 0.7769 1.41
100a -4.7289 111a 0.8676 4.03
100a -4.7289 115a 1.1917 11.25
100a -4.7289 116a 1.2229 28.32
100a -4.7289 117a 1.2725 9.5

80 singlet∆E (eV): 5.46Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.6210 104a -0.5024 2.65
96a -5.8007 106a 0.2862 1.54
97a -5.7513 106a 0.2862 12.16
97a -5.7513 107a 0.4860 1.19
98a -5.6298 106a 0.2862 1.28
99a -5.4525 108a 0.5655 27.72
99a -5.4525 109a 0.7769 3.3
99a -5.4525 110a 0.8225 3.49
101a -4.7165 117a 1.2725 1.47
101a -4.7165 118a 1.3812 8.09

81 singlet∆E (eV): 5.47Osc. strength : 3.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -5.7513 106a 0.2862 1.34
98a -5.6298 106a 0.2862 1.01
98a -5.6298 107a 0.4860 1.84
98a -5.6298 110a 0.8225 1.18
99a -5.4525 107a 0.4860 3.79
99a -5.4525 108a 0.5655 11.79
99a -5.4525 109a 0.7769 1.17
99a -5.4525 110a 0.8225 5.78
100a -4.7289 116a 1.2229 1.23
100a -4.7289 117a 1.2725 1.72

82 singlet∆E (eV): 5.49Osc. strength : 9.66E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.1828 110a 0.8225 1.63
94a -6.1828 114a 1.0780 1.11
99a -5.4525 110a 0.8225 1.27
101a -4.7165 110a 0.8225 1.33
101a -4.7165 112a 0.9400 2.13
101a -4.7165 114a 1.0780 2.67
101a -4.7165 115a 1.1917 12.6
101a -4.7165 117a 1.2725 43.11
101a -4.7165 118a 1.3812 3.03
101a -4.7165 119a 1.4748 3.33

83 singlet∆E (eV): 5.49Osc. strength : 1.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1978 114a 1.0780 1.91
94a -6.1828 109a 0.7769 4.99
94a -6.1828 110a 0.8225 16.31
94a -6.1828 111a 0.8676 1.95
94a -6.1828 114a 1.0780 9.4
94a -6.1828 115a 1.1917 1.64
95a -5.9162 109a 0.7769 1.14
95a -5.9162 110a 0.8225 6.28
98a -5.6298 107a 0.4860 3.48
98a -5.6298 108a 0.5655 6.36

84 singlet∆E (eV): 5.49Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.1828 106a 0.2862 1.17
95a -5.9162 106a 0.2862 1.7
98a -5.6298 107a 0.4860 4.85
98a -5.6298 108a 0.5655 3.81
98a -5.6298 110a 0.8225 1.57
99a -5.4525 107a 0.4860 3.01
99a -5.4525 108a 0.5655 1.1
99a -5.4525 109a 0.7769 4.13
99a -5.4525 110a 0.8225 7.71
99a -5.4525 111a 0.8676 3.18

85 singlet∆E (eV): 5.51Osc. strength : 2.84E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.9162 105a 0.0713 90.44
96a -5.8007 105a 0.0713 4.43

86 singlet∆E (eV): 5.51Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.6298 108a 0.5655 5.62
99a -5.4525 109a 0.7769 1.76
99a -5.4525 110a 0.8225 4.03
99a -5.4525 111a 0.8676 1.03
100a -4.7289 115a 1.1917 8.37
100a -4.7289 117a 1.2725 6.09
100a -4.7289 118a 1.3812 18.81
100a -4.7289 119a 1.4748 5.75
100a -4.7289 122a 1.6245 1.38
100a -4.7289 123a 1.7347 3.24

87 singlet∆E (eV): 5.52Osc. strength : 6.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.1828 106a 0.2862 2.47
94a -6.1828 109a 0.7769 1.27
94a -6.1828 110a 0.8225 2.7
94a -6.1828 114a 1.0780 1.59
95a -5.9162 114a 1.0780 1.01
96a -5.8007 107a 0.4860 1.34
96a -5.8007 110a 0.8225 1.81
97a -5.7513 107a 0.4860 3.31
98a -5.6298 107a 0.4860 14.23
98a -5.6298 108a 0.5655 9.13

88 singlet∆E (eV): 5.52Osc. strength : 3.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1978 110a 0.8225 1.01
94a -6.1828 110a 0.8225 3.25
94a -6.1828 114a 1.0780 2.19
95a -5.9162 106a 0.2862 1.01
97a -5.7513 107a 0.4860 1.38
98a -5.6298 107a 0.4860 32.77
98a -5.6298 108a 0.5655 13.69
98a -5.6298 114a 1.0780 1.18
99a -5.4525 107a 0.4860 1.81
99a -5.4525 110a 0.8225 1.14

89 singlet∆E (eV): 5.53Osc. strength : 4.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -5.7513 106a 0.2862 2.26
97a -5.7513 107a 0.4860 1.64
97a -5.7513 108a 0.5655 2.17
97a -5.7513 114a 1.0780 1.56
98a -5.6298 107a 0.4860 8.77
98a -5.6298 108a 0.5655 5.96
99a -5.4525 108a 0.5655 5.79
99a -5.4525 109a 0.7769 3.09
99a -5.4525 110a 0.8225 7.73
99a -5.4525 111a 0.8676 2.42

90 singlet∆E (eV): 5.54Osc. strength : 2.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1978 110a 0.8225 3.45
93a -6.1978 114a 1.0780 1.05
100a -4.7289 119a 1.4748 2.16
100a -4.7289 121a 1.5535 2.69
101a -4.7165 116a 1.2229 2.73
101a -4.7165 118a 1.3812 10.94
102a -4.7021 116a 1.2229 1.27
102a -4.7021 117a 1.2725 1.31
102a -4.7021 118a 1.3812 4.57
102a -4.7021 119a 1.4748 4.18

91 singlet∆E (eV): 5.55Osc. strength : 1.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1978 110a 0.8225 6.82
93a -6.1978 111a 0.8676 1.7
93a -6.1978 113a 1.0341 1.19
93a -6.1978 114a 1.0780 1.72
94a -6.1828 110a 0.8225 1.94
94a -6.1828 114a 1.0780 2.05
95a -5.9162 106a 0.2862 1.71
97a -5.7513 106a 0.2862 2.6
98a -5.6298 107a 0.4860 1.25
98a -5.6298 108a 0.5655 10.05

92 singlet∆E (eV): 5.56Osc. strength : 2.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1978 104a -0.5024 1.25
93a -6.1978 108a 0.5655 1.17
93a -6.1978 109a 0.7769 1.53
93a -6.1978 110a 0.8225 17.75
93a -6.1978 111a 0.8676 4.63
93a -6.1978 113a 1.0341 3.76
93a -6.1978 114a 1.0780 7.41
93a -6.1978 115a 1.1917 2.25
93a -6.1978 116a 1.2229 1.06
95a -5.9162 110a 0.8225 1.63

93 singlet∆E (eV): 5.57Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.6298 108a 0.5655 1.63
99a -5.4525 107a 0.4860 1.41
99a -5.4525 109a 0.7769 2.68
99a -5.4525 110a 0.8225 1.06
100a -4.7289 118a 1.3812 1.02
100a -4.7289 119a 1.4748 2.05
100a -4.7289 121a 1.5535 3.82
101a -4.7165 115a 1.1917 1.84
101a -4.7165 116a 1.2229 12.47
101a -4.7165 117a 1.2725 2.4

94 singlet∆E (eV): 5.58Osc. strength : 3.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.4525 109a 0.7769 1.14
100a -4.7289 115a 1.1917 2.84
100a -4.7289 116a 1.2229 3.71
100a -4.7289 121a 1.5535 8.78
101a -4.7165 112a 0.9400 1.91
101a -4.7165 115a 1.1917 1.77
101a -4.7165 116a 1.2229 15.94
101a -4.7165 117a 1.2725 4.1
101a -4.7165 119a 1.4748 17.83
101a -4.7165 123a 1.7347 2.6

95 singlet∆E (eV): 5.59Osc. strength : 4.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.8007 106a 0.2862 1.7
97a -5.7513 106a 0.2862 1.14
97a -5.7513 109a 0.7769 1.06
98a -5.6298 108a 0.5655 2.1
99a -5.4525 109a 0.7769 10.5
99a -5.4525 110a 0.8225 3.76
99a -5.4525 114a 1.0780 1.75
100a -4.7289 113a 1.0341 1.38
100a -4.7289 116a 1.2229 1.65
100a -4.7289 121a 1.5535 5.66

96 singlet∆E (eV): 5.59Osc. strength : 4.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.6210 104a -0.5024 1.33
96a -5.8007 106a 0.2862 3.85
96a -5.8007 108a 0.5655 1.89
96a -5.8007 110a 0.8225 3.73
97a -5.7513 106a 0.2862 2.04
98a -5.6298 107a 0.4860 2.71
98a -5.6298 108a 0.5655 3.31
99a -5.4525 109a 0.7769 23.87
99a -5.4525 110a 0.8225 7.64
99a -5.4525 114a 1.0780 3.79

97 singlet∆E (eV): 5.61Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -5.7513 108a 0.5655 3.53
98a -5.6298 109a 0.7769 2.25
99a -5.4525 109a 0.7769 4.52
100a -4.7289 112a 0.9400 1.18
100a -4.7289 113a 1.0341 1.74
100a -4.7289 115a 1.1917 5.27
100a -4.7289 116a 1.2229 1.08
100a -4.7289 118a 1.3812 9.68
100a -4.7289 119a 1.4748 1.62
100a -4.7289 120a 1.4836 1.34

98 singlet∆E (eV): 5.62Osc. strength : 2.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.1828 106a 0.2862 3.76
94a -6.1828 108a 0.5655 1.6
96a -5.8007 108a 0.5655 2.45
96a -5.8007 109a 0.7769 1.35
96a -5.8007 110a 0.8225 4.78
97a -5.7513 107a 0.4860 5.73
97a -5.7513 116a 1.2229 1.27
98a -5.6298 108a 0.5655 6.08
98a -5.6298 110a 0.8225 5.26
98a -5.6298 111a 0.8676 1.97

99 singlet∆E (eV): 5.62Osc. strength : 1.22E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -5.7513 106a 0.2862 3.11
97a -5.7513 107a 0.4860 5.01
97a -5.7513 108a 0.5655 6.33
99a -5.4525 110a 0.8225 1.47
99a -5.4525 113a 1.0341 1.04
101a -4.7165 115a 1.1917 1.92
101a -4.7165 117a 1.2725 1.95
101a -4.7165 120a 1.4836 2.12
101a -4.7165 122a 1.6245 4.23
102a -4.7021 116a 1.2229 3

100 singlet∆E (eV): 5.63Osc. strength : 3.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.7165 112a 0.9400 1.17
101a -4.7165 113a 1.0341 2.48
101a -4.7165 115a 1.1917 7.71
101a -4.7165 117a 1.2725 7.21
101a -4.7165 119a 1.4748 3.1
101a -4.7165 120a 1.4836 16.42
101a -4.7165 121a 1.5535 3.96
101a -4.7165 122a 1.6245 23.13
101a -4.7165 123a 1.7347 1.25
101a -4.7165 125a 1.9789 1.51

101 singlet∆E (eV): 5.65Osc. strength : 1.03E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1978 106a 0.2862 4.75
93a -6.1978 107a 0.4860 2.5
95a -5.9162 108a 0.5655 1.08
95a -5.9162 110a 0.8225 1.12
96a -5.8007 108a 0.5655 1.71
97a -5.7513 107a 0.4860 8.67
97a -5.7513 108a 0.5655 6.95
97a -5.7513 110a 0.8225 4.21
97a -5.7513 111a 0.8676 1.32
97a -5.7513 114a 1.0780 1.7

102 singlet∆E (eV): 5.65Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.0410 104a -0.5024 1.17
93a -6.1978 106a 0.2862 3.58
93a -6.1978 107a 0.4860 2.08
93a -6.1978 108a 0.5655 1.21
94a -6.1828 105a 0.0713 1.29
94a -6.1828 106a 0.2862 1.06
96a -5.8007 108a 0.5655 3.62
97a -5.7513 106a 0.2862 1.29
97a -5.7513 107a 0.4860 2.61
97a -5.7513 108a 0.5655 5.24

103 singlet∆E (eV): 5.66Osc. strength : 4.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1978 106a 0.2862 3.87
93a -6.1978 107a 0.4860 2.07
93a -6.1978 108a 0.5655 1.17
94a -6.1828 106a 0.2862 3.05
95a -5.9162 110a 0.8225 1.54
96a -5.8007 108a 0.5655 5.58
97a -5.7513 106a 0.2862 1.52
97a -5.7513 107a 0.4860 1.99
97a -5.7513 108a 0.5655 10.11
97a -5.7513 110a 0.8225 1.77

104 singlet∆E (eV): 5.67Osc. strength : 3.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.0514 105a 0.0713 2.72
90a -7.0410 104a -0.5024 24.24
91a -6.6210 105a 0.0713 11.8
93a -6.1978 105a 0.0713 2.57
94a -6.1828 105a 0.0713 32.86
95a -5.9162 105a 0.0713 1.24
96a -5.8007 105a 0.0713 3.82
97a -5.7513 105a 0.0713 1.61
97a -5.7513 108a 0.5655 2.49
98a -5.6298 105a 0.0713 7.7

105 singlet∆E (eV): 5.68Osc. strength : 9.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1978 106a 0.2862 1.79
94a -6.1828 106a 0.2862 14.59
94a -6.1828 107a 0.4860 2.58
94a -6.1828 108a 0.5655 4.22
95a -5.9162 108a 0.5655 4.74
97a -5.7513 107a 0.4860 2.39
97a -5.7513 108a 0.5655 6.21
98a -5.6298 109a 0.7769 3.01
98a -5.6298 110a 0.8225 4.2
98a -5.6298 111a 0.8676 1.05

106 singlet∆E (eV): 5.69Osc. strength : 3.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -5.7513 106a 0.2862 1.21
97a -5.7513 107a 0.4860 17.58
97a -5.7513 108a 0.5655 24.73
97a -5.7513 110a 0.8225 1.52
97a -5.7513 112a 0.9400 1.9
98a -5.6298 109a 0.7769 3.97
98a -5.6298 110a 0.8225 1.33
99a -5.4525 111a 0.8676 6.98
100a -4.7289 118a 1.3812 4.01
100a -4.7289 120a 1.4836 1.39

107 singlet∆E (eV): 5.70Osc. strength : 8.41E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1978 106a 0.2862 2.16
94a -6.1828 106a 0.2862 7.18
94a -6.1828 107a 0.4860 1.29
94a -6.1828 108a 0.5655 2.5
95a -5.9162 108a 0.5655 3.14
98a -5.6298 109a 0.7769 6.21
98a -5.6298 110a 0.8225 5.35
98a -5.6298 111a 0.8676 2.12
99a -5.4525 114a 1.0780 1.42
101a -4.7165 119a 1.4748 3.2

108 singlet∆E (eV): 5.71Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.6210 110a 0.8225 1.27
93a -6.1978 106a 0.2862 4.96
93a -6.1978 107a 0.4860 1.84
94a -6.1828 106a 0.2862 2.25
95a -5.9162 107a 0.4860 1.18
95a -5.9162 108a 0.5655 2.65
95a -5.9162 110a 0.8225 1.24
96a -5.8007 107a 0.4860 13.36
96a -5.8007 108a 0.5655 4.89
97a -5.7513 110a 0.8225 1.42

109 singlet∆E (eV): 5.74Osc. strength : 1.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1978 106a 0.2862 1.02
96a -5.8007 106a 0.2862 1.68
96a -5.8007 107a 0.4860 6.16
96a -5.8007 108a 0.5655 4.18
96a -5.8007 109a 0.7769 1.02
96a -5.8007 112a 0.9400 1.27
97a -5.7513 107a 0.4860 3.63
97a -5.7513 108a 0.5655 1.52
97a -5.7513 109a 0.7769 4.81
98a -5.6298 107a 0.4860 1.06

110 singlet∆E (eV): 5.74Osc. strength : 5.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.1828 106a 0.2862 2.64
95a -5.9162 108a 0.5655 1.96
96a -5.8007 106a 0.2862 9.49
96a -5.8007 107a 0.4860 17.03
96a -5.8007 108a 0.5655 6.16
96a -5.8007 110a 0.8225 10.65
96a -5.8007 112a 0.9400 1.98
97a -5.7513 107a 0.4860 3.82
97a -5.7513 110a 0.8225 1.25
98a -5.6298 109a 0.7769 12.95

111 singlet∆E (eV): 5.75Osc. strength : 3.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1978 106a 0.2862 6.26
93a -6.1978 107a 0.4860 4
93a -6.1978 108a 0.5655 2.47
94a -6.1828 106a 0.2862 6.26
94a -6.1828 107a 0.4860 1.43
95a -5.9162 106a 0.2862 2.05
95a -5.9162 110a 0.8225 1.41
96a -5.8007 106a 0.2862 2
96a -5.8007 107a 0.4860 4.95
96a -5.8007 108a 0.5655 4.06

112 singlet∆E (eV): 5.75Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.1828 105a 0.0713 1.2
96a -5.8007 106a 0.2862 2.5
96a -5.8007 107a 0.4860 7.25
96a -5.8007 109a 0.7769 4.56
97a -5.7513 108a 0.5655 1.1
97a -5.7513 109a 0.7769 6.72
97a -5.7513 110a 0.8225 1.25
98a -5.6298 109a 0.7769 9.32
98a -5.6298 110a 0.8225 8.77
98a -5.6298 112a 0.9400 2.03

113 singlet∆E (eV): 5.77Osc. strength : 3.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.6210 104a -0.5024 1.07
96a -5.8007 108a 0.5655 1.46
96a -5.8007 109a 0.7769 3.02
96a -5.8007 110a 0.8225 2.9
97a -5.7513 107a 0.4860 6.14
97a -5.7513 109a 0.7769 1.09
97a -5.7513 110a 0.8225 2.53
98a -5.6298 109a 0.7769 7.65
98a -5.6298 111a 0.8676 1.08
98a -5.6298 114a 1.0780 2.5

114 singlet∆E (eV): 5.77Osc. strength : 2.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -5.7513 109a 0.7769 1.16
98a -5.6298 109a 0.7769 2.25
99a -5.4525 111a 0.8676 1.16
100a -4.7289 113a 1.0341 1.13
100a -4.7289 115a 1.1917 1.61
100a -4.7289 116a 1.2229 7.98
100a -4.7289 117a 1.2725 6.82
100a -4.7289 120a 1.4836 9.02
100a -4.7289 122a 1.6245 20.41
100a -4.7289 123a 1.7347 4.45

115 singlet∆E (eV): 5.77Osc. strength : 7.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -5.7513 109a 0.7769 2.22
98a -5.6298 109a 0.7769 2.31
99a -5.4525 111a 0.8676 3.09
99a -5.4525 113a 1.0341 2.66
100a -4.7289 115a 1.1917 2.26
100a -4.7289 118a 1.3812 13.32
100a -4.7289 119a 1.4748 21.16
100a -4.7289 121a 1.5535 3.25
100a -4.7289 122a 1.6245 3.06
100a -4.7289 124a 1.8511 1.28

116 singlet∆E (eV): 5.79Osc. strength : 6.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1978 105a 0.0713 1.69
93a -6.1978 106a 0.2862 4.4
93a -6.1978 107a 0.4860 2.23
93a -6.1978 108a 0.5655 1.59
96a -5.8007 106a 0.2862 2.14
96a -5.8007 107a 0.4860 1.13
96a -5.8007 108a 0.5655 9.49
97a -5.7513 109a 0.7769 2.08
98a -5.6298 111a 0.8676 1.59
100a -4.7289 118a 1.3812 1.69

117 singlet∆E (eV): 5.79Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.0410 104a -0.5024 2.04
91a -6.6210 105a 0.0713 1.78
93a -6.1978 105a 0.0713 19.21
93a -6.1978 106a 0.2862 1.03
94a -6.1828 105a 0.0713 17.15
96a -5.8007 107a 0.4860 1.84
96a -5.8007 108a 0.5655 3.9
97a -5.7513 109a 0.7769 4.08
99a -5.4525 113a 1.0341 3.2
99a -5.4525 114a 1.0780 1.5

118 singlet∆E (eV): 5.79Osc. strength : 3.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.0410 104a -0.5024 3.71
91a -6.6210 105a 0.0713 2.76
93a -6.1978 105a 0.0713 18.65
93a -6.1978 106a 0.2862 1.75
94a -6.1828 105a 0.0713 24.05
96a -5.8007 107a 0.4860 1.98
96a -5.8007 108a 0.5655 4.84
97a -5.7513 109a 0.7769 3.17
99a -5.4525 113a 1.0341 2
99a -5.4525 114a 1.0780 1.11

119 singlet∆E (eV): 5.80Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1978 106a 0.2862 1.59
94a -6.1828 106a 0.2862 2.2
95a -5.9162 106a 0.2862 8.48
95a -5.9162 110a 0.8225 1.98
96a -5.8007 107a 0.4860 3.57
96a -5.8007 108a 0.5655 10.88
96a -5.8007 114a 1.0780 1.15
97a -5.7513 109a 0.7769 9.64
97a -5.7513 111a 0.8676 1.68
97a -5.7513 114a 1.0780 1.4

120 singlet∆E (eV): 5.80Osc. strength : 2.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -5.7513 109a 0.7769 1.65
100a -4.7289 120a 1.4836 1.2
100a -4.7289 122a 1.6245 1.12
101a -4.7165 112a 0.9400 1.29
101a -4.7165 113a 1.0341 2.8
101a -4.7165 115a 1.1917 1.85
101a -4.7165 117a 1.2725 2.51
101a -4.7165 118a 1.3812 5.92
101a -4.7165 120a 1.4836 23.63
101a -4.7165 121a 1.5535 10.48

121 singlet∆E (eV): 5.81Osc. strength : 3.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.9162 110a 0.8225 1.2
96a -5.8007 109a 0.7769 6.1
97a -5.7513 109a 0.7769 5.44
99a -5.4525 112a 0.9400 3.64
99a -5.4525 115a 1.1917 1.05
100a -4.7289 119a 1.4748 3.97
100a -4.7289 121a 1.5535 3.79
102a -4.7021 121a 1.5535 9.15
102a -4.7021 122a 1.6245 6.37
102a -4.7021 125a 1.9789 1.35

122 singlet∆E (eV): 5.82Osc. strength : 2.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.0410 104a -0.5024 6.63
91a -6.6210 105a 0.0713 6.21
92a -6.4293 105a 0.0713 1.13
93a -6.1978 105a 0.0713 42.09
94a -6.1828 105a 0.0713 10.62
95a -5.9162 107a 0.4860 1.27
96a -5.8007 109a 0.7769 2.18
96a -5.8007 110a 0.8225 1.48
97a -5.7513 109a 0.7769 2.03
98a -5.6298 114a 1.0780 2.61

123 singlet∆E (eV): 5.83Osc. strength : 2.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1978 106a 0.2862 1.48
95a -5.9162 109a 0.7769 1.75
96a -5.8007 109a 0.7769 1.5
96a -5.8007 110a 0.8225 7.49
97a -5.7513 106a 0.2862 2.37
97a -5.7513 107a 0.4860 3.15
97a -5.7513 108a 0.5655 1.57
97a -5.7513 110a 0.8225 19.38
98a -5.6298 109a 0.7769 1.14
99a -5.4525 107a 0.4860 1.04

124 singlet∆E (eV): 5.84Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.0410 104a -0.5024 3.27
91a -6.6210 105a 0.0713 2.47
91a -6.6210 114a 1.0780 1.32
91a -6.6210 117a 1.2725 1.61
92a -6.4293 117a 1.2725 1.29
93a -6.1978 105a 0.0713 6.86
94a -6.1828 105a 0.0713 4.39
95a -5.9162 107a 0.4860 1.91
95a -5.9162 114a 1.0780 1.06
97a -5.7513 110a 0.8225 1.71

125 singlet∆E (eV): 5.85Osc. strength : 3.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1978 105a 0.0713 1.27
93a -6.1978 106a 0.2862 1.51
94a -6.1828 106a 0.2862 2.01
95a -5.9162 106a 0.2862 12.35
95a -5.9162 107a 0.4860 20.05
95a -5.9162 108a 0.5655 1.78
95a -5.9162 111a 0.8676 3.03
95a -5.9162 112a 0.9400 1.59
96a -5.8007 106a 0.2862 1.23
96a -5.8007 109a 0.7769 2.93

126 singlet∆E (eV): 5.86Osc. strength : 6.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.4293 106a 0.2862 1.07
93a -6.1978 106a 0.2862 2.77
93a -6.1978 107a 0.4860 1.06
95a -5.9162 107a 0.4860 1.25
95a -5.9162 108a 0.5655 2.76
96a -5.8007 109a 0.7769 4.2
96a -5.8007 110a 0.8225 1.75
96a -5.8007 113a 1.0341 1.75
97a -5.7513 110a 0.8225 8.54
97a -5.7513 111a 0.8676 1.1

127 singlet∆E (eV): 5.86Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.6210 117a 1.2725 1.08
95a -5.9162 106a 0.2862 3.67
95a -5.9162 107a 0.4860 7.88
95a -5.9162 108a 0.5655 4.69
96a -5.8007 107a 0.4860 1.63
96a -5.8007 109a 0.7769 4.82
97a -5.7513 110a 0.8225 3.12
98a -5.6298 115a 1.1917 2.81
98a -5.6298 117a 1.2725 5.66
99a -5.4525 107a 0.4860 1.09

128 singlet∆E (eV): 5.86Osc. strength : 3.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.4293 110a 0.8225 1.05
94a -6.1828 106a 0.2862 2.65
95a -5.9162 106a 0.2862 1.38
95a -5.9162 107a 0.4860 1.07
95a -5.9162 108a 0.5655 2.98
95a -5.9162 109a 0.7769 1.41
95a -5.9162 110a 0.8225 2.9
95a -5.9162 117a 1.2725 1.12
96a -5.8007 109a 0.7769 7.99
96a -5.8007 110a 0.8225 2.52

129 singlet∆E (eV): 5.87Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1978 105a 0.0713 1.42
93a -6.1978 106a 0.2862 1.1
94a -6.1828 106a 0.2862 1.92
95a -5.9162 106a 0.2862 3.72
95a -5.9162 108a 0.5655 1.19
95a -5.9162 110a 0.8225 1.96
95a -5.9162 115a 1.1917 1.21
96a -5.8007 108a 0.5655 1.36
97a -5.7513 109a 0.7769 5.07
97a -5.7513 110a 0.8225 2.16

130 singlet∆E (eV): 5.87Osc. strength : 2.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.9162 108a 0.5655 1.02
96a -5.8007 109a 0.7769 1.16
96a -5.8007 110a 0.8225 2.26
97a -5.7513 110a 0.8225 3.01
97a -5.7513 112a 0.9400 1.12
98a -5.6298 110a 0.8225 1.22
98a -5.6298 111a 0.8676 8.11
98a -5.6298 112a 0.9400 10.39
98a -5.6298 114a 1.0780 1.44
98a -5.6298 117a 1.2725 1.61

131 singlet∆E (eV): 5.89Osc. strength : 8.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.4293 106a 0.2862 1.51
93a -6.1978 117a 1.2725 1.71
94a -6.1828 107a 0.4860 1.68
94a -6.1828 114a 1.0780 2.34
94a -6.1828 115a 1.1917 1.96
94a -6.1828 116a 1.2229 2.78
94a -6.1828 117a 1.2725 2.14
94a -6.1828 120a 1.4836 1.45
95a -5.9162 108a 0.5655 6.3
95a -5.9162 109a 0.7769 4.12

132 singlet∆E (eV): 5.90Osc. strength : 1.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1978 115a 1.1917 1.63
94a -6.1828 115a 1.1917 1.02
94a -6.1828 116a 1.2229 1.02
94a -6.1828 117a 1.2725 1.32
95a -5.9162 107a 0.4860 1.2
95a -5.9162 108a 0.5655 4.7
95a -5.9162 109a 0.7769 2.72
96a -5.8007 108a 0.5655 1.69
96a -5.8007 109a 0.7769 3.04
97a -5.7513 109a 0.7769 2.98

133 singlet∆E (eV): 5.90Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.4293 110a 0.8225 1.76
95a -5.9162 106a 0.2862 1.74
95a -5.9162 107a 0.4860 8.03
95a -5.9162 108a 0.5655 15.43
95a -5.9162 112a 0.9400 1.33
96a -5.8007 109a 0.7769 2.85
97a -5.7513 109a 0.7769 4.35
97a -5.7513 110a 0.8225 6.18
98a -5.6298 114a 1.0780 1.08
99a -5.4525 113a 1.0341 2.88

134 singlet∆E (eV): 5.91Osc. strength : 6.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1978 114a 1.0780 1.16
93a -6.1978 115a 1.1917 3.2
93a -6.1978 117a 1.2725 2.64
94a -6.1828 114a 1.0780 1.26
94a -6.1828 115a 1.1917 1.65
94a -6.1828 116a 1.2229 1.47
94a -6.1828 117a 1.2725 1.77
95a -5.9162 108a 0.5655 2.82
95a -5.9162 109a 0.7769 1
95a -5.9162 117a 1.2725 2.38

135 singlet∆E (eV): 5.93Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.4293 106a 0.2862 3.05
93a -6.1978 114a 1.0780 2.05
93a -6.1978 115a 1.1917 4.26
93a -6.1978 117a 1.2725 8.69
93a -6.1978 119a 1.4748 1.29
94a -6.1828 106a 0.2862 1.09
94a -6.1828 114a 1.0780 2.06
94a -6.1828 115a 1.1917 1.68
95a -5.9162 108a 0.5655 2.24
95a -5.9162 114a 1.0780 1.73

136 singlet∆E (eV): 5.93Osc. strength : 4.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.4293 106a 0.2862 2.47
92a -6.4293 109a 0.7769 1.08
93a -6.1978 114a 1.0780 3.39
93a -6.1978 115a 1.1917 5.41
93a -6.1978 117a 1.2725 8.1
93a -6.1978 119a 1.4748 1.68
95a -5.9162 107a 0.4860 5.14
95a -5.9162 108a 0.5655 7.16
95a -5.9162 109a 0.7769 7.12
95a -5.9162 110a 0.8225 1.29

137 singlet∆E (eV): 5.93Osc. strength : 7.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1978 115a 1.1917 1.16
93a -6.1978 117a 1.2725 1.37
95a -5.9162 109a 0.7769 6.55
98a -5.6298 111a 0.8676 4.25
98a -5.6298 116a 1.2229 1.19
98a -5.6298 117a 1.2725 1.69
99a -5.4525 113a 1.0341 1.63
100a -4.7289 121a 1.5535 1.82
100a -4.7289 122a 1.6245 1.36
100a -4.7289 123a 1.7347 6.63

138 singlet∆E (eV): 5.94Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.4293 106a 0.2862 1.13
92a -6.4293 110a 0.8225 1.99
96a -5.8007 109a 0.7769 1.14
96a -5.8007 110a 0.8225 9.59
96a -5.8007 114a 1.0780 2.01
97a -5.7513 108a 0.5655 1.27
97a -5.7513 110a 0.8225 2.01
97a -5.7513 111a 0.8676 1.11
98a -5.6298 114a 1.0780 1.59
99a -5.4525 111a 0.8676 1.68

139 singlet∆E (eV): 5.95Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.4293 105a 0.0713 3.71
92a -6.4293 106a 0.2862 7.07
92a -6.4293 107a 0.4860 1.75
95a -5.9162 109a 0.7769 2.18
96a -5.8007 109a 0.7769 1.61
97a -5.7513 108a 0.5655 1.06
98a -5.6298 111a 0.8676 2.03
98a -5.6298 112a 0.9400 1
99a -5.4525 113a 1.0341 4.56
99a -5.4525 115a 1.1917 2.35

140 singlet∆E (eV): 5.95Osc. strength : 3.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.4293 105a 0.0713 1.05
95a -5.9162 108a 0.5655 1.12
95a -5.9162 109a 0.7769 11.23
95a -5.9162 110a 0.8225 1.24
95a -5.9162 117a 1.2725 1.79
96a -5.8007 109a 0.7769 2.1
96a -5.8007 114a 1.0780 1.64
97a -5.7513 111a 0.8676 2.04
98a -5.6298 111a 0.8676 1.32
98a -5.6298 112a 0.9400 3.6

141 singlet∆E (eV): 5.96Osc. strength : 2.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.4293 110a 0.8225 1.91
93a -6.1978 117a 1.2725 1.4
96a -5.8007 110a 0.8225 2.85
96a -5.8007 114a 1.0780 1.38
97a -5.7513 110a 0.8225 1.29
97a -5.7513 111a 0.8676 2.65
98a -5.6298 111a 0.8676 1.1
98a -5.6298 112a 0.9400 1.85
98a -5.6298 113a 1.0341 5.61
98a -5.6298 114a 1.0780 5.82

142 singlet∆E (eV): 5.97Osc. strength : 7.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.4293 105a 0.0713 54.52
92a -6.4293 106a 0.2862 5.98
92a -6.4293 107a 0.4860 1.46
95a -5.9162 109a 0.7769 1.1
98a -5.6298 112a 0.9400 1.61
101a -4.7165 119a 1.4748 2.23
101a -4.7165 122a 1.6245 1.75
101a -4.7165 123a 1.7347 12.28

143 singlet∆E (eV): 5.97Osc. strength : 4.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.4293 105a 0.0713 18.59
92a -6.4293 106a 0.2862 5.48
92a -6.4293 107a 0.4860 1.23
95a -5.9162 108a 0.5655 1.33
95a -5.9162 109a 0.7769 13.26
95a -5.9162 110a 0.8225 3.06
96a -5.8007 113a 1.0341 1.37
97a -5.7513 112a 0.9400 1.18
98a -5.6298 112a 0.9400 7.34
98a -5.6298 113a 1.0341 1.09

144 singlet∆E (eV): 5.99Osc. strength : 4.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.4293 105a 0.0713 10.82
92a -6.4293 106a 0.2862 7.77
92a -6.4293 107a 0.4860 1.37
92a -6.4293 110a 0.8225 1.62
96a -5.8007 110a 0.8225 3.82
96a -5.8007 114a 1.0780 2.64
97a -5.7513 111a 0.8676 2.32
97a -5.7513 114a 1.0780 1.49
98a -5.6298 111a 0.8676 3.46
98a -5.6298 112a 0.9400 1.09

145 singlet∆E (eV): 6.00Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.4293 105a 0.0713 4.4
92a -6.4293 106a 0.2862 7.7
92a -6.4293 107a 0.4860 1.21
94a -6.1828 109a 0.7769 1.36
94a -6.1828 114a 1.0780 2.62
94a -6.1828 116a 1.2229 1.9
94a -6.1828 117a 1.2725 2.09
95a -5.9162 107a 0.4860 1.4
95a -5.9162 108a 0.5655 1.85
95a -5.9162 109a 0.7769 4.85

146 singlet∆E (eV): 6.00Osc. strength : 3.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.8007 110a 0.8225 5.9
97a -5.7513 111a 0.8676 1.66
97a -5.7513 113a 1.0341 1.32
97a -5.7513 114a 1.0780 1.1
99a -5.4525 115a 1.1917 4.7
99a -5.4525 116a 1.2229 10.97
100a -4.7289 123a 1.7347 4.52
100a -4.7289 124a 1.8511 1.09
102a -4.7021 122a 1.6245 3.74
102a -4.7021 124a 1.8511 12.26

147 singlet∆E (eV): 6.01Osc. strength : 5.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.4293 106a 0.2862 1.43
96a -5.8007 114a 1.0780 1.63
96a -5.8007 115a 1.1917 1.37
97a -5.7513 111a 0.8676 1.01
97a -5.7513 112a 0.9400 1.54
97a -5.7513 114a 1.0780 1.98
99a -5.4525 112a 0.9400 3.2
99a -5.4525 113a 1.0341 2.02
99a -5.4525 116a 1.2229 1.55
100a -4.7289 125a 1.9789 1.5

148 singlet∆E (eV): 6.02Osc. strength : 2.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.4293 106a 0.2862 12.59
92a -6.4293 107a 0.4860 2.93
92a -6.4293 109a 0.7769 3.23
92a -6.4293 116a 1.2229 1.53
95a -5.9162 109a 0.7769 1.07
96a -5.8007 110a 0.8225 1.83
97a -5.7513 109a 0.7769 2.19
97a -5.7513 111a 0.8676 8.2
97a -5.7513 115a 1.1917 1.03
98a -5.6298 109a 0.7769 3.69

149 singlet∆E (eV): 6.03Osc. strength : 4.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.9162 109a 0.7769 1.41
97a -5.7513 114a 1.0780 2.39
98a -5.6298 111a 0.8676 1.33
99a -5.4525 115a 1.1917 4.3
99a -5.4525 117a 1.2725 2.36
100a -4.7289 119a 1.4748 1
100a -4.7289 121a 1.5535 6.08
100a -4.7289 122a 1.6245 6.72
100a -4.7289 123a 1.7347 5.15
100a -4.7289 124a 1.8511 17.89

150 singlet∆E (eV): 6.04Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.9162 109a 0.7769 1.7
97a -5.7513 112a 0.9400 2.43
97a -5.7513 114a 1.0780 2.17
98a -5.6298 111a 0.8676 1.5
99a -5.4525 111a 0.8676 1.71
99a -5.4525 115a 1.1917 9.55
100a -4.7289 121a 1.5535 2.88
100a -4.7289 122a 1.6245 6.18
100a -4.7289 123a 1.7347 2.45
100a -4.7289 124a 1.8511 13.75

151 singlet∆E (eV): 6.06Osc. strength : 5.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.2589 104a -0.5024 1.76
92a -6.4293 106a 0.2862 1.75
94a -6.1828 109a 0.7769 1.17
95a -5.9162 109a 0.7769 2.19
95a -5.9162 110a 0.8225 1
96a -5.8007 109a 0.7769 3.63
96a -5.8007 113a 1.0341 1.36
96a -5.8007 114a 1.0780 5.51
96a -5.8007 115a 1.1917 6.44
96a -5.8007 116a 1.2229 1.7

152 singlet∆E (eV): 6.06Osc. strength : 4.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.4293 110a 0.8225 1.55
92a -6.4293 115a 1.1917 1.35
94a -6.1828 107a 0.4860 5.66
94a -6.1828 110a 0.8225 1.09
94a -6.1828 112a 0.9400 1.03
94a -6.1828 114a 1.0780 1.16
96a -5.8007 111a 0.8676 6.48
96a -5.8007 112a 0.9400 3
96a -5.8007 114a 1.0780 3.23
96a -5.8007 115a 1.1917 1.17

153 singlet∆E (eV): 6.07Osc. strength : 2.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -5.7513 110a 0.8225 1.87
97a -5.7513 111a 0.8676 3.17
97a -5.7513 112a 0.9400 1.57
97a -5.7513 113a 1.0341 4.64
97a -5.7513 114a 1.0780 25.47
98a -5.6298 115a 1.1917 1.13
99a -5.4525 112a 0.9400 1.07
99a -5.4525 117a 1.2725 3.98
99a -5.4525 118a 1.3812 1.49
102a -4.7021 123a 1.7347 1.07

154 singlet∆E (eV): 6.08Osc. strength : 9.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1978 106a 0.2862 1.38
93a -6.1978 107a 0.4860 1.45
95a -5.9162 110a 0.8225 1.28
95a -5.9162 114a 1.0780 1.42
95a -5.9162 115a 1.1917 1.54
96a -5.8007 112a 0.9400 1.02
96a -5.8007 114a 1.0780 4.3
96a -5.8007 115a 1.1917 1.35
96a -5.8007 117a 1.2725 1.81
97a -5.7513 109a 0.7769 2.38

155 singlet∆E (eV): 6.08Osc. strength : 3.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.2589 104a -0.5024 2.25
93a -6.1978 106a 0.2862 3.54
93a -6.1978 107a 0.4860 3.34
93a -6.1978 110a 0.8225 1.21
95a -5.9162 114a 1.0780 1.43
95a -5.9162 115a 1.1917 1.31
96a -5.8007 109a 0.7769 1.11
96a -5.8007 111a 0.8676 1.47
96a -5.8007 112a 0.9400 5.76
96a -5.8007 117a 1.2725 3.5

156 singlet∆E (eV): 6.09Osc. strength : 6.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.2589 104a -0.5024 68.74
95a -5.9162 110a 0.8225 1.2
96a -5.8007 111a 0.8676 1.27
96a -5.8007 112a 0.9400 1.54
98a -5.6298 113a 1.0341 2.24
100a -4.7289 124a 1.8511 2.31
102a -4.7021 125a 1.9789 2.5
103a -4.3933 128a 2.1829 2.21

157 singlet∆E (eV): 6.10Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.2589 104a -0.5024 8.6
94a -6.1828 107a 0.4860 1.24
94a -6.1828 108a 0.5655 4.83
95a -5.9162 108a 0.5655 1.02
96a -5.8007 113a 1.0341 1.14
96a -5.8007 114a 1.0780 2.09
98a -5.6298 112a 0.9400 1.09
98a -5.6298 113a 1.0341 24.83
98a -5.6298 114a 1.0780 5.58
98a -5.6298 116a 1.2229 4.82

158 singlet∆E (eV): 6.11Osc. strength : 3.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.2589 104a -0.5024 2.56
93a -6.1978 106a 0.2862 4.59
93a -6.1978 107a 0.4860 4.37
93a -6.1978 108a 0.5655 1.51
93a -6.1978 110a 0.8225 1.33
95a -5.9162 110a 0.8225 1.16
96a -5.8007 112a 0.9400 1.98
96a -5.8007 114a 1.0780 1.12
97a -5.7513 111a 0.8676 1.16
97a -5.7513 112a 0.9400 1.11

159 singlet∆E (eV): 6.11Osc. strength : 6.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.2589 104a -0.5024 2.17
91a -6.6210 106a 0.2862 2.74
93a -6.1978 106a 0.2862 5.1
93a -6.1978 107a 0.4860 2.88
93a -6.1978 108a 0.5655 2.79
93a -6.1978 109a 0.7769 2.07
94a -6.1828 106a 0.2862 5.38
94a -6.1828 107a 0.4860 1.41
94a -6.1828 108a 0.5655 5.83
95a -5.9162 107a 0.4860 1.49

160 singlet∆E (eV): 6.12Osc. strength : 7.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.1828 107a 0.4860 1.21
94a -6.1828 108a 0.5655 1.26
96a -5.8007 112a 0.9400 2.86
97a -5.7513 111a 0.8676 1.27
97a -5.7513 112a 0.9400 1.06
97a -5.7513 114a 1.0780 1.02
98a -5.6298 113a 1.0341 5.32
99a -5.4525 116a 1.2229 1.46
99a -5.4525 119a 1.4748 1.81
100a -4.7289 124a 1.8511 1.67

161 singlet∆E (eV): 6.13Osc. strength : 2.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.6210 106a 0.2862 1.41
94a -6.1828 108a 0.5655 1.81
95a -5.9162 110a 0.8225 4.44
97a -5.7513 109a 0.7769 1.02
97a -5.7513 112a 0.9400 3.57
97a -5.7513 113a 1.0341 1.01
97a -5.7513 115a 1.1917 2.06
98a -5.6298 113a 1.0341 1.09
99a -5.4525 115a 1.1917 5.22
99a -5.4525 116a 1.2229 18.81

162 singlet∆E (eV): 6.13Osc. strength : 1.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.6210 106a 0.2862 1.27
93a -6.1978 106a 0.2862 13.35
93a -6.1978 107a 0.4860 5.39
93a -6.1978 108a 0.5655 11.35
93a -6.1978 109a 0.7769 2.54
94a -6.1828 106a 0.2862 1.81
94a -6.1828 108a 0.5655 1.7
95a -5.9162 107a 0.4860 2.2
95a -5.9162 110a 0.8225 4.58
95a -5.9162 112a 0.9400 1.35

163 singlet∆E (eV): 6.14Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.2589 104a -0.5024 1.66
93a -6.1978 106a 0.2862 2.59
94a -6.1828 106a 0.2862 2.26
94a -6.1828 107a 0.4860 1.13
94a -6.1828 108a 0.5655 20.41
95a -5.9162 109a 0.7769 2.98
95a -5.9162 110a 0.8225 4.07
96a -5.8007 111a 0.8676 1.21
96a -5.8007 112a 0.9400 1.02
96a -5.8007 114a 1.0780 3.84

164 singlet∆E (eV): 6.15Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1978 106a 0.2862 4.97
93a -6.1978 108a 0.5655 1.8
93a -6.1978 109a 0.7769 2.92
93a -6.1978 114a 1.0780 1.08
94a -6.1828 106a 0.2862 7.25
94a -6.1828 107a 0.4860 13.41
94a -6.1828 108a 0.5655 5.52
94a -6.1828 109a 0.7769 1.65
94a -6.1828 112a 0.9400 2.02
95a -5.9162 111a 0.8676 1.25

165 singlet∆E (eV): 6.15Osc. strength : 4.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.6210 105a 0.0713 1.61
91a -6.6210 106a 0.2862 4.03
94a -6.1828 106a 0.2862 2.47
94a -6.1828 107a 0.4860 5.22
94a -6.1828 108a 0.5655 1.02
94a -6.1828 112a 0.9400 1.6
95a -5.9162 112a 0.9400 1.49
96a -5.8007 112a 0.9400 15.6
97a -5.7513 111a 0.8676 1.01
97a -5.7513 112a 0.9400 2.83

166 singlet∆E (eV): 6.16Osc. strength : 9.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.6210 106a 0.2862 5.39
92a -6.4293 106a 0.2862 1.27
92a -6.4293 110a 0.8225 5.74
94a -6.1828 107a 0.4860 12.96
94a -6.1828 108a 0.5655 16.99
94a -6.1828 113a 1.0341 2.27
96a -5.8007 112a 0.9400 2.12
97a -5.7513 110a 0.8225 1.1
97a -5.7513 111a 0.8676 1.2
97a -5.7513 112a 0.9400 5.49

167 singlet∆E (eV): 6.17Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.6210 106a 0.2862 9.57
92a -6.4293 109a 0.7769 1.05
93a -6.1978 108a 0.5655 2.18
93a -6.1978 109a 0.7769 1.15
95a -5.9162 111a 0.8676 3.43
95a -5.9162 114a 1.0780 1.34
97a -5.7513 112a 0.9400 2.38
97a -5.7513 113a 1.0341 2.67
98a -5.6298 116a 1.2229 1.46
98a -5.6298 119a 1.4748 1.03

168 singlet∆E (eV): 6.18Osc. strength : 2.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.3502 104a -0.5024 4.84
90a -7.0410 104a -0.5024 1.87
91a -6.6210 105a 0.0713 7.51
94a -6.1828 107a 0.4860 1.84
95a -5.9162 110a 0.8225 2.97
95a -5.9162 113a 1.0341 1.01
96a -5.8007 112a 0.9400 1.55
96a -5.8007 113a 1.0341 3.43
96a -5.8007 116a 1.2229 3.18
97a -5.7513 109a 0.7769 2.16

169 singlet∆E (eV): 6.19Osc. strength : 8.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.6210 105a 0.0713 4.43
93a -6.1978 107a 0.4860 3.14
93a -6.1978 108a 0.5655 2.29
93a -6.1978 111a 0.8676 1.17
94a -6.1828 107a 0.4860 3.89
95a -5.9162 117a 1.2725 2.26
96a -5.8007 111a 0.8676 2.75
96a -5.8007 112a 0.9400 3.6
96a -5.8007 113a 1.0341 5.55
96a -5.8007 114a 1.0780 2.16

170 singlet∆E (eV): 6.19Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.0410 104a -0.5024 1.47
91a -6.6210 105a 0.0713 7.15
91a -6.6210 106a 0.2862 1.71
95a -5.9162 110a 0.8225 1.36
96a -5.8007 112a 0.9400 2
96a -5.8007 113a 1.0341 2.39
96a -5.8007 116a 1.2229 1.3
97a -5.7513 112a 0.9400 2.95
97a -5.7513 113a 1.0341 4.54
97a -5.7513 114a 1.0780 1.1

171 singlet∆E (eV): 6.19Osc. strength : 2.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.3502 104a -0.5024 2.97
91a -6.6210 105a 0.0713 1.38
91a -6.6210 106a 0.2862 3.49
93a -6.1978 106a 0.2862 1.2
93a -6.1978 107a 0.4860 2.44
93a -6.1978 108a 0.5655 1.44
94a -6.1828 107a 0.4860 1.9
94a -6.1828 108a 0.5655 1.89
95a -5.9162 109a 0.7769 1.99
95a -5.9162 111a 0.8676 1.99

172 singlet∆E (eV): 6.20Osc. strength : 6.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.6210 106a 0.2862 5.28
94a -6.1828 108a 0.5655 2.07
94a -6.1828 109a 0.7769 1.35
96a -5.8007 112a 0.9400 4.21
96a -5.8007 116a 1.2229 1.87
100a -4.7289 127a 2.0900 2.81
101a -4.7165 122a 1.6245 7.21
101a -4.7165 126a 2.0016 4.4
101a -4.7165 127a 2.0900 3.66
101a -4.7165 128a 2.1829 3.71

173 singlet∆E (eV): 6.20Osc. strength : 5.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.6210 106a 0.2862 7.46
92a -6.4293 106a 0.2862 1.14
92a -6.4293 109a 0.7769 2.65
92a -6.4293 110a 0.8225 1.39
93a -6.1978 107a 0.4860 1.83
93a -6.1978 108a 0.5655 4.94
94a -6.1828 107a 0.4860 2.68
95a -5.9162 111a 0.8676 2.08
96a -5.8007 112a 0.9400 4.18
96a -5.8007 113a 1.0341 1.03

174 singlet∆E (eV): 6.21Osc. strength : 2.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.3502 104a -0.5024 9.76
90a -7.0410 104a -0.5024 1.8
91a -6.6210 105a 0.0713 5.11
91a -6.6210 106a 0.2862 1.69
92a -6.4293 114a 1.0780 1.08
93a -6.1978 107a 0.4860 4.43
93a -6.1978 108a 0.5655 9.57
94a -6.1828 107a 0.4860 3.23
94a -6.1828 110a 0.8225 1.54
95a -5.9162 111a 0.8676 3.39

175 singlet∆E (eV): 6.22Osc. strength : 9.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.6210 105a 0.0713 1.89
91a -6.6210 106a 0.2862 2.38
92a -6.4293 108a 0.5655 1.97
92a -6.4293 109a 0.7769 1.16
92a -6.4293 110a 0.8225 5.25
92a -6.4293 114a 1.0780 3.38
93a -6.1978 107a 0.4860 3.51
93a -6.1978 108a 0.5655 1
94a -6.1828 107a 0.4860 2.55
94a -6.1828 109a 0.7769 1.92

176 singlet∆E (eV): 6.22Osc. strength : 5.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.3502 104a -0.5024 23.72
90a -7.0410 104a -0.5024 1.98
91a -6.6210 105a 0.0713 4.68
92a -6.4293 109a 0.7769 1.14
92a -6.4293 114a 1.0780 1.36
93a -6.1978 107a 0.4860 6.51
93a -6.1978 108a 0.5655 6
95a -5.9162 109a 0.7769 1.15
95a -5.9162 111a 0.8676 1.47
96a -5.8007 111a 0.8676 2.69

177 singlet∆E (eV): 6.23Osc. strength : 9.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.3502 104a -0.5024 20.64
91a -6.6210 105a 0.0713 3.78
91a -6.6210 106a 0.2862 1.27
92a -6.4293 110a 0.8225 2.06
92a -6.4293 114a 1.0780 1.63
95a -5.9162 109a 0.7769 1.18
95a -5.9162 110a 0.8225 1.94
95a -5.9162 111a 0.8676 3.58
95a -5.9162 112a 0.9400 1.64
95a -5.9162 115a 1.1917 1.31

178 singlet∆E (eV): 6.23Osc. strength : 1.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.3502 104a -0.5024 3.64
91a -6.6210 105a 0.0713 1.44
91a -6.6210 106a 0.2862 4.48
94a -6.1828 107a 0.4860 4.22
95a -5.9162 107a 0.4860 1.25
95a -5.9162 109a 0.7769 1
95a -5.9162 111a 0.8676 13.2
95a -5.9162 112a 0.9400 1.37
96a -5.8007 112a 0.9400 1.04
96a -5.8007 117a 1.2725 2.14

179 singlet∆E (eV): 6.24Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.3502 104a -0.5024 5.07
91a -6.6210 105a 0.0713 1.98
92a -6.4293 110a 0.8225 1.21
93a -6.1978 107a 0.4860 5.1
93a -6.1978 108a 0.5655 14.34
94a -6.1828 107a 0.4860 1.01
95a -5.9162 114a 1.0780 1.36
96a -5.8007 111a 0.8676 2.52
96a -5.8007 113a 1.0341 9.48
97a -5.7513 111a 0.8676 2.03

180 singlet∆E (eV): 6.24Osc. strength : 8.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.3502 104a -0.5024 3.88
90a -7.0410 104a -0.5024 3.96
91a -6.6210 105a 0.0713 12.12
91a -6.6210 106a 0.2862 2.49
95a -5.9162 110a 0.8225 1.32
95a -5.9162 111a 0.8676 4.38
95a -5.9162 112a 0.9400 1.25
96a -5.8007 111a 0.8676 1.31
96a -5.8007 113a 1.0341 1.16
97a -5.7513 113a 1.0341 4.97

181 singlet∆E (eV): 6.24Osc. strength : 3.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.0410 104a -0.5024 1.78
91a -6.6210 105a 0.0713 5.2
93a -6.1978 107a 0.4860 3.27
93a -6.1978 108a 0.5655 2.51
94a -6.1828 109a 0.7769 1.32
95a -5.9162 112a 0.9400 1.25
95a -5.9162 113a 1.0341 2.07
95a -5.9162 117a 1.2725 1.3
96a -5.8007 111a 0.8676 1.62
96a -5.8007 113a 1.0341 1.17

182 singlet∆E (eV): 6.25Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.3502 104a -0.5024 3.14
90a -7.0410 104a -0.5024 1.23
91a -6.6210 105a 0.0713 4.55
92a -6.4293 109a 0.7769 1.38
93a -6.1978 107a 0.4860 1.41
93a -6.1978 108a 0.5655 2.52
94a -6.1828 109a 0.7769 1.46
94a -6.1828 110a 0.8225 1
95a -5.9162 111a 0.8676 6.87
95a -5.9162 113a 1.0341 5.02

183 singlet∆E (eV): 6.25Osc. strength : 2.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.3502 104a -0.5024 6.82
91a -6.6210 106a 0.2862 3.15
94a -6.1828 107a 0.4860 1.02
95a -5.9162 110a 0.8225 1.71
95a -5.9162 113a 1.0341 1.55
96a -5.8007 113a 1.0341 9.96
96a -5.8007 114a 1.0780 1.73
96a -5.8007 116a 1.2229 1.62
97a -5.7513 111a 0.8676 1.29
97a -5.7513 116a 1.2229 7.89

184 singlet∆E (eV): 6.25Osc. strength : 5.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.6210 106a 0.2862 1.79
96a -5.8007 113a 1.0341 2.12
97a -5.7513 117a 1.2725 1.31
99a -5.4525 118a 1.3812 1.49
100a -4.7289 126a 2.0016 9.89
101a -4.7165 121a 1.5535 1.56
101a -4.7165 123a 1.7347 2.08
101a -4.7165 124a 1.8511 9.7
101a -4.7165 126a 2.0016 37.45
101a -4.7165 127a 2.0900 5.4

185 singlet∆E (eV): 6.27Osc. strength : 4.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.3502 104a -0.5024 2.46
95a -5.9162 111a 0.8676 1.47
95a -5.9162 114a 1.0780 1.91
95a -5.9162 117a 1.2725 1.32
96a -5.8007 114a 1.0780 2.19
96a -5.8007 115a 1.1917 4.65
97a -5.7513 112a 0.9400 3.11
97a -5.7513 113a 1.0341 1.88
97a -5.7513 117a 1.2725 4.56
97a -5.7513 119a 1.4748 1.26

186 singlet∆E (eV): 6.27Osc. strength : 8.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.4293 107a 0.4860 1.2
92a -6.4293 110a 0.8225 1.47
92a -6.4293 114a 1.0780 3.08
92a -6.4293 117a 1.2725 1.46
94a -6.1828 109a 0.7769 2.63
95a -5.9162 110a 0.8225 3.09
95a -5.9162 113a 1.0341 1.82
95a -5.9162 114a 1.0780 3.73
97a -5.7513 117a 1.2725 1.65
98a -5.6298 119a 1.4748 1.34

187 singlet∆E (eV): 6.28Osc. strength : 2.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.3502 104a -0.5024 1.26
91a -6.6210 106a 0.2862 1.56
92a -6.4293 110a 0.8225 1.77
92a -6.4293 114a 1.0780 3.82
92a -6.4293 116a 1.2229 1.9
92a -6.4293 117a 1.2725 2.45
93a -6.1978 109a 0.7769 1.08
95a -5.9162 110a 0.8225 1.04
97a -5.7513 115a 1.1917 5.34
98a -5.6298 115a 1.1917 1.56

188 singlet∆E (eV): 6.29Osc. strength : 6.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.9162 110a 0.8225 1.25
95a -5.9162 114a 1.0780 11.04
96a -5.8007 117a 1.2725 1.08
97a -5.7513 111a 0.8676 1.82
98a -5.6298 118a 1.3812 1.69
99a -5.4525 117a 1.2725 1.82
99a -5.4525 118a 1.3812 10.88
99a -5.4525 119a 1.4748 14.43
99a -5.4525 120a 1.4836 1.16
99a -5.4525 121a 1.5535 1.99

189 singlet∆E (eV): 6.30Osc. strength : 1.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.4293 107a 0.4860 4.19
92a -6.4293 108a 0.5655 1.94
92a -6.4293 114a 1.0780 4.09
92a -6.4293 115a 1.1917 1.17
92a -6.4293 117a 1.2725 1.59
93a -6.1978 109a 0.7769 5.88
95a -5.9162 112a 0.9400 1.13
95a -5.9162 113a 1.0341 2.68
97a -5.7513 112a 0.9400 1.19
97a -5.7513 116a 1.2229 8.17

190 singlet∆E (eV): 6.31Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.4293 108a 0.5655 1.98
93a -6.1978 109a 0.7769 5.13
95a -5.9162 110a 0.8225 1.22
95a -5.9162 112a 0.9400 2.78
95a -5.9162 113a 1.0341 2.28
95a -5.9162 114a 1.0780 5.26
96a -5.8007 115a 1.1917 2.28
97a -5.7513 116a 1.2229 1.8
98a -5.6298 117a 1.2725 1.9
99a -5.4525 120a 1.4836 2.14

191 singlet∆E (eV): 6.32Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.4293 108a 0.5655 1.31
93a -6.1978 107a 0.4860 2.05
93a -6.1978 109a 0.7769 29.75
93a -6.1978 110a 0.8225 4.4
94a -6.1828 109a 0.7769 3.49
94a -6.1828 110a 0.8225 3.27
95a -5.9162 110a 0.8225 1.07
95a -5.9162 111a 0.8676 1.04
95a -5.9162 113a 1.0341 3.32
95a -5.9162 114a 1.0780 2.49

192 singlet∆E (eV): 6.33Osc. strength : 8.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.4293 107a 0.4860 2.46
92a -6.4293 108a 0.5655 6.47
93a -6.1978 109a 0.7769 3.84
93a -6.1978 117a 1.2725 1.25
94a -6.1828 109a 0.7769 1.91
95a -5.9162 107a 0.4860 1.48
95a -5.9162 113a 1.0341 20.54
95a -5.9162 114a 1.0780 7.99
96a -5.8007 109a 0.7769 1.14
96a -5.8007 113a 1.0341 3.84

193 singlet∆E (eV): 6.34Osc. strength : 2.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.4293 108a 0.5655 1.06
94a -6.1828 109a 0.7769 11.2
94a -6.1828 110a 0.8225 4.39
94a -6.1828 113a 1.0341 1.36
95a -5.9162 113a 1.0341 8.19
95a -5.9162 114a 1.0780 3.1
95a -5.9162 117a 1.2725 1.14
96a -5.8007 116a 1.2229 2.31
96a -5.8007 117a 1.2725 1.37
97a -5.7513 115a 1.1917 1.36

194 singlet∆E (eV): 6.34Osc. strength : 8.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.4293 114a 1.0780 1.31
92a -6.4293 117a 1.2725 1.39
93a -6.1978 107a 0.4860 1.14
94a -6.1828 109a 0.7769 3.81
94a -6.1828 110a 0.8225 1.5
95a -5.9162 113a 1.0341 5.88
96a -5.8007 114a 1.0780 3.79
96a -5.8007 115a 1.1917 2.06
96a -5.8007 117a 1.2725 1.8
97a -5.7513 115a 1.1917 5.1

195 singlet∆E (eV): 6.35Osc. strength : 1.07E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.4293 106a 0.2862 1.39
92a -6.4293 107a 0.4860 3.18
92a -6.4293 108a 0.5655 6
94a -6.1828 109a 0.7769 1.72
94a -6.1828 110a 0.8225 1.07
95a -5.9162 111a 0.8676 2.03
95a -5.9162 113a 1.0341 4.93
95a -5.9162 114a 1.0780 1.82
96a -5.8007 114a 1.0780 1.46
97a -5.7513 115a 1.1917 2.23

196 singlet∆E (eV): 6.36Osc. strength : 9.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.4293 106a 0.2862 1.12
92a -6.4293 107a 0.4860 5.5
92a -6.4293 108a 0.5655 7.47
92a -6.4293 109a 0.7769 1.14
93a -6.1978 109a 0.7769 2.52
94a -6.1828 109a 0.7769 5.31
94a -6.1828 110a 0.8225 1.65
95a -5.9162 112a 0.9400 5.02
95a -5.9162 117a 1.2725 1.44
96a -5.8007 112a 0.9400 1.93

197 singlet∆E (eV): 6.36Osc. strength : 3.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.4293 107a 0.4860 2.07
92a -6.4293 108a 0.5655 13.69
92a -6.4293 109a 0.7769 1.32
92a -6.4293 110a 0.8225 1.97
93a -6.1978 107a 0.4860 1.4
93a -6.1978 109a 0.7769 1.16
95a -5.9162 112a 0.9400 2.18
95a -5.9162 113a 1.0341 3.09
95a -5.9162 115a 1.1917 2.65
95a -5.9162 117a 1.2725 1.42

198 singlet∆E (eV): 6.36Osc. strength : 7.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.1828 116a 1.2229 1.07
95a -5.9162 109a 0.7769 1.13
95a -5.9162 111a 0.8676 4.85
95a -5.9162 112a 0.9400 16.82
95a -5.9162 113a 1.0341 4.09
95a -5.9162 114a 1.0780 5.96
95a -5.9162 117a 1.2725 5.84
96a -5.8007 112a 0.9400 2.3
96a -5.8007 115a 1.1917 3
96a -5.8007 118a 1.3812 1.15

199 singlet∆E (eV): 6.37Osc. strength : 7.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1978 109a 0.7769 1.2
94a -6.1828 109a 0.7769 1.19
94a -6.1828 110a 0.8225 1.26
95a -5.9162 112a 0.9400 3.92
95a -5.9162 114a 1.0780 2.05
96a -5.8007 116a 1.2229 1.3
97a -5.7513 116a 1.2229 1.45
98a -5.6298 117a 1.2725 1.59
98a -5.6298 118a 1.3812 7.37
100a -4.7289 124a 1.8511 2.99

200 singlet∆E (eV): 6.38Osc. strength : 1.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.6210 106a 0.2862 1.12
92a -6.4293 108a 0.5655 2.38
94a -6.1828 109a 0.7769 2.38
94a -6.1828 110a 0.8225 2.05
94a -6.1828 111a 0.8676 1.03
95a -5.9162 115a 1.1917 1.27
95a -5.9162 116a 1.2229 1.35
95a -5.9162 117a 1.2725 2.56
96a -5.8007 116a 1.2229 3.99
97a -5.7513 115a 1.1917 1.04

Final results

Total Energy -1929.5979404 Eh
Final Single Point Energy -1929.5405823
CPCM Dielectric -0.89446725 Eh
Nuclear Repulsion 2600.47330665 Eh

Report data Creative Commons License
This HTML file Creative Commons License