GENERAL INFO

Title: /Principal_dataset/3o 3o-f-anion_methanol__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328571
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C13H14N6O2S2
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 C16 1.752504
S2 C14 1.752246
N3 H21 1.007956
N3 C17 1.367169
N3 H22 1.025142
N4 C11 1.371725
N4 H24 1.007707
N4 H23 1.020424
O5 C20 1.286072
O6 C10 1.284413
C7 C8 1.541070
C7 H25 1.091368
C7 C9 1.521158
C7 C19 1.517996
C8 H28 1.094813
C8 C27 1.533133
C8 H26 1.092151
C9 C11 1.396343
C9 C10 1.419428
C10 N12 1.360726
C11 N13 1.343904
N12 C14 1.335321
N13 C14 1.341674
N15 C17 1.346559
N15 C16 1.340583
C16 N18 1.337351
C17 C19 1.393129
N18 C20 1.358736
C19 C20 1.420461
C27 C30 1.522907
C27 H31 1.098831
C27 C29 1.521713
C29 H34 1.094153
C29 H33 1.095111
C29 H32 1.092971
C30 H36 1.094748
C30 H35 1.094572
C30 H37 1.094535

Solvation input

CPCM Dielectric -0.89593106Eh

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 -1778.54171770 Eh
Nuclear Repulsion 2237.02081259 Eh
Electronic Energy -4015.56253029 Eh
One Electron Energy -6977.83254991 Eh
Two Electron Energy 2962.27001962 Eh
Potential Energy -3550.24422512 Eh
Kinetic Energy 1771.70250742 Eh
Virial Ratio 2.00386025

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x -13.73766 10.75830 -2.97935
y 16.31901 -11.88606 4.43295
z 21.87614 -16.55138 5.32476
μ [Debye] 19.17006

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 -65.361130 0.00 0 0.0000
1 singlet -65.218265 3.89 31355 318.930 1.56E-02 3.73E-01 2.02E-02 1.56E-01 4.05E-01
2 singlet -65.211909 4.06 32750 305.344 6.81E-02 3.88E-01 -4.65E-01 -5.63E-01 8.27E-01
3 singlet -65.207586 4.18 33699 296.747 3.59E-02 5.78E-02 3.73E-01 -4.56E-01 5.92E-01
4 singlet -65.207427 4.18 33734 296.442 4.14E-02 -4.66E-02 5.39E-01 -3.34E-01 6.36E-01
5 singlet -65.203406 4.29 34616 288.884 3.00E-01 -1.55 -3.59E-01 -5.41E-01 1.68
6 singlet -65.202108 4.33 34901 286.526 1.74E-01 -1.18 -4.21E-01 -2.34E-01 1.28
7 singlet -65.201751 4.34 34980 285.884 1.60E-01 1.13 3.74E-01 2.84E-01 1.22
8 singlet -65.201375 4.35 35062 285.211 4.22E-02 -5.63E-01 -2.47E-01 -1.31E-01 6.29E-01
9 singlet -65.199298 4.40 35518 281.550 7.17E-03 1.19E-01 1.32E-01 1.86E-01 2.57E-01
10 singlet -65.197380 4.46 35939 278.252 1.12E-02 -1.42E-01 -1.83E-01 -2.21E-01 3.21E-01
11 singlet -65.195660 4.50 36316 275.360 1.03E-02 -2.37E-01 -1.92E-01 -5.61E-03 3.05E-01
12 singlet -65.194141 4.54 36650 272.855 4.32E-02 -3.99E-01 2.39E-01 4.14E-01 6.23E-01
13 singlet -65.192664 4.58 36974 270.463 1.25E-01 -7.07E-01 5.42E-01 5.67E-01 1.05
14 singlet -65.191148 4.63 37307 268.052 2.19E-02 -7.40E-02 3.93E-01 -1.82E-01 4.40E-01
15 singlet -65.190590 4.64 37429 267.175 9.49E-03 5.74E-02 1.90E-01 -2.09E-01 2.88E-01
16 singlet -65.189361 4.67 37699 265.263 8.18E-02 2.61E-01 -5.92E-01 -5.43E-01 8.45E-01
17 singlet -65.188918 4.69 37796 264.580 6.18E-02 -3.67E-02 -3.59E-01 6.38E-01 7.33E-01
18 singlet -65.186337 4.76 38363 260.673 4.08E-02 1.68E-01 5.18E-01 -2.32E-01 5.92E-01
19 singlet -65.185157 4.79 38621 258.926 2.14E-03 1.17E-01 -2.64E-02 -6.21E-02 1.35E-01
20 singlet -65.184435 4.81 38780 257.867 8.93E-04 -2.79E-02 4.87E-02 -6.64E-02 8.70E-02
21 singlet -65.184079 4.82 38858 257.349 2.40E-03 1.50E-02 -6.62E-03 1.41E-01 1.42E-01
22 singlet -65.182782 4.85 39143 255.477 2.15E-03 5.23E-02 1.19E-01 3.36E-02 1.34E-01
23 singlet -65.182652 4.86 39171 255.291 2.50E-04 2.44E-02 2.03E-02 -3.30E-02 4.58E-02
24 singlet -65.182126 4.87 39287 254.542 8.90E-03 -1.17E-01 -1.95E-01 -1.50E-01 2.73E-01
25 singlet -65.181363 4.89 39454 253.461 1.22E-02 -2.84E-02 -2.13E-01 -2.36E-01 3.19E-01
26 singlet -65.180574 4.91 39627 252.353 5.94E-03 -2.00E-01 9.22E-02 -2.76E-02 2.22E-01
27 singlet -65.180528 4.91 39637 252.289 1.05E-03 1.02E-02 -4.60E-02 -8.08E-02 9.36E-02
28 singlet -65.180241 4.92 39700 251.889 1.63E-02 1.53E-01 -2.18E-01 -2.53E-01 3.67E-01
29 singlet -65.179973 4.93 39759 251.516 1.62E-02 3.60E-01 1.28E-02 6.69E-02 3.66E-01
30 singlet -65.179288 4.95 39910 250.569 7.99E-03 -2.25E-01 1.23E-01 -1.03E-03 2.56E-01
31 singlet -65.178665 4.97 40046 249.713 2.68E-03 -3.22E-02 7.72E-02 -1.22E-01 1.48E-01
32 singlet -65.178564 4.97 40068 249.575 2.66E-03 -7.08E-03 1.04E-01 -1.03E-01 1.47E-01
33 singlet -65.177013 5.01 40409 247.472 1.47E-02 -3.37E-01 3.50E-02 -6.89E-02 3.46E-01
34 singlet -65.175492 5.05 40743 245.445 5.67E-02 4.30E-01 -2.79E-01 -4.41E-01 6.77E-01
35 singlet -65.174958 5.07 40860 244.741 7.95E-03 -2.39E-01 -4.66E-02 -6.78E-02 2.53E-01
36 singlet -65.173873 5.10 41098 243.323 1.52E-01 9.61E-01 3.96E-01 3.73E-01 1.10
37 singlet -65.172619 5.13 41373 241.704 1.34E-02 -1.53E-01 -2.71E-01 -9.96E-02 3.27E-01
38 singlet -65.172150 5.14 41476 241.104 2.35E-02 -3.23E-01 1.76E-01 2.24E-01 4.32E-01
39 singlet -65.171091 5.17 41709 239.761 1.00E-02 -1.05E-01 1.96E-01 1.72E-01 2.81E-01
40 singlet -65.169749 5.21 42003 238.079 1.09E-02 -8.06E-02 1.63E-01 2.29E-01 2.92E-01
41 singlet -65.169585 5.21 42039 237.876 7.79E-04 7.48E-02 -8.63E-03 -2.08E-02 7.81E-02
42 singlet -65.169323 5.22 42097 237.550 1.15E-02 2.92E-01 -5.18E-02 4.48E-02 3.00E-01
43 singlet -65.169125 5.22 42140 237.306 8.98E-03 -2.47E-01 3.02E-02 -9.03E-02 2.65E-01
44 singlet -65.168353 5.25 42310 236.356 4.07E-03 3.55E-02 -9.81E-02 -1.44E-01 1.77E-01
45 singlet -65.167919 5.26 42405 235.824 5.28E-04 -5.77E-02 -2.40E-02 1.35E-02 6.40E-02
46 singlet -65.167826 5.26 42425 235.712 1.03E-03 -2.95E-02 -7.42E-02 4.02E-02 8.94E-02
47 singlet -65.166947 5.28 42618 234.645 4.75E-03 -5.32E-02 -1.81E-01 2.95E-02 1.91E-01
48 singlet -65.165316 5.33 42976 232.690 1.34E-03 -4.09E-02 8.77E-02 3.05E-02 1.01E-01
49 singlet -65.165077 5.33 43029 232.406 1.82E-02 4.15E-03 2.73E-01 -2.54E-01 3.73E-01
50 singlet -65.164527 5.35 43149 231.756 5.00E-03 4.48E-02 -3.26E-02 -1.87E-01 1.95E-01
51 singlet -65.163949 5.37 43276 231.077 6.42E-03 -1.42E-01 -1.05E-01 -1.31E-01 2.21E-01
52 singlet -65.163457 5.38 43384 230.501 6.31E-03 -2.13E-01 2.73E-02 3.71E-02 2.18E-01
53 singlet -65.162553 5.40 43582 229.452 1.07E-02 -1.01E-01 -2.60E-01 -5.18E-02 2.84E-01
54 singlet -65.162396 5.41 43617 229.271 2.81E-02 -2.38E-01 -1.76E-01 -3.52E-01 4.61E-01
55 singlet -65.161918 5.42 43722 228.720 5.02E-03 6.11E-02 -1.02E-01 -1.53E-01 1.94E-01
56 singlet -65.161263 5.44 43866 227.971 1.00E-02 2.41E-01 -3.94E-02 -1.25E-01 2.75E-01
57 singlet -65.161145 5.44 43891 227.837 5.01E-03 5.72E-02 8.85E-02 -1.62E-01 1.93E-01
58 singlet -65.160910 5.45 43943 227.570 1.29E-02 2.18E-01 -1.90E-01 -1.12E-01 3.10E-01
59 singlet -65.160383 5.46 44059 226.972 1.23E-03 -3.41E-02 8.47E-02 -2.96E-02 9.60E-02
60 singlet -65.159765 5.48 44194 226.276 1.78E-03 3.83E-03 4.56E-02 -1.05E-01 1.15E-01
61 singlet -65.159406 5.49 44273 225.873 5.54E-03 -1.03E-01 -1.63E-01 -6.13E-02 2.03E-01
62 singlet -65.159017 5.50 44359 225.438 4.87E-04 5.22E-02 8.09E-04 -2.98E-02 6.01E-02
63 singlet -65.158731 5.51 44421 225.120 1.21E-02 -4.96E-02 -2.95E-01 -5.59E-04 2.99E-01
64 singlet -65.158135 5.52 44552 224.458 1.49E-02 -2.00E-01 -1.68E-01 2.04E-01 3.32E-01
65 singlet -65.157941 5.53 44595 224.244 8.25E-04 -4.03E-02 5.48E-02 3.81E-02 7.80E-02
66 singlet -65.157650 5.54 44659 223.924 1.36E-02 -1.70E-01 -1.19E-01 -2.38E-01 3.16E-01
67 singlet -65.157259 5.55 44744 223.494 3.75E-03 -5.50E-02 8.81E-02 -1.29E-01 1.66E-01
68 singlet -65.157144 5.55 44770 223.368 5.40E-03 -8.15E-02 1.16E-01 -1.39E-01 1.99E-01
69 singlet -65.156882 5.56 44827 223.081 1.11E-02 1.69E-01 2.06E-01 -1.02E-01 2.85E-01
70 singlet -65.156233 5.58 44970 222.374 3.16E-03 1.51E-01 -7.10E-04 8.33E-03 1.52E-01
71 singlet -65.155604 5.59 45108 221.694 6.06E-02 -2.13E-01 -5.12E-01 3.65E-01 6.65E-01
72 singlet -65.154625 5.62 45322 220.643 7.20E-03 1.84E-01 -1.11E-01 7.63E-02 2.28E-01
73 singlet -65.154300 5.63 45394 220.297 4.41E-04 5.51E-02 -6.87E-03 -1.07E-02 5.65E-02
74 singlet -65.154147 5.63 45427 220.134 2.86E-03 1.21E-01 -2.60E-02 -7.25E-02 1.44E-01
75 singlet -65.153953 5.64 45470 219.927 1.32E-03 5.68E-02 -4.13E-02 6.79E-02 9.77E-02
76 singlet -65.153777 5.64 45509 219.741 1.20E-02 6.63E-02 -3.85E-02 2.85E-01 2.95E-01
77 singlet -65.153128 5.66 45651 219.055 4.21E-03 6.27E-02 -1.51E-01 -5.87E-02 1.74E-01
78 singlet -65.152970 5.66 45686 218.889 1.93E-03 -1.15E-02 -4.46E-02 1.08E-01 1.18E-01
79 singlet -65.151859 5.69 45930 217.727 6.51E-03 1.32E-01 1.55E-01 7.05E-02 2.16E-01
80 singlet -65.151666 5.70 45972 217.527 1.17E-02 -1.55E-01 -9.12E-02 -2.27E-01 2.90E-01
81 singlet -65.151034 5.72 46111 216.872 4.54E-02 -1.25E-01 5.09E-01 -2.20E-01 5.69E-01
82 singlet -65.150856 5.72 46150 216.689 8.86E-04 4.68E-02 3.71E-02 -5.25E-02 7.95E-02
83 singlet -65.150248 5.74 46283 216.064 1.32E-03 -6.51E-02 -7.05E-02 -1.49E-02 9.72E-02
84 singlet -65.149368 5.76 46476 215.165 1.22E-03 4.53E-02 -8.12E-02 9.20E-04 9.30E-02
85 singlet -65.148705 5.78 46622 214.494 3.00E-02 3.59E-01 2.75E-01 8.28E-02 4.60E-01
86 singlet -65.148642 5.78 46636 214.431 6.76E-03 -8.92E-02 -1.35E-02 -1.99E-01 2.18E-01
87 singlet -65.148421 5.79 46684 214.208 2.78E-02 3.92E-01 -9.43E-02 -1.83E-01 4.43E-01
88 singlet -65.147730 5.81 46836 213.514 3.70E-02 3.86E-01 3.28E-01 5.81E-02 5.10E-01
89 singlet -65.147018 5.83 46992 212.805 4.90E-02 5.33E-01 2.41E-01 3.19E-02 5.86E-01
90 singlet -65.146590 5.84 47086 212.380 8.51E-02 -7.32E-01 -1.27E-01 2.07E-01 7.71E-01
91 singlet -65.146140 5.85 47185 211.935 2.94E-02 -1.78E-01 2.11E-01 3.58E-01 4.53E-01
92 singlet -65.145837 5.86 47251 211.636 3.87E-02 4.57E-01 2.06E-01 1.34E-01 5.19E-01
93 singlet -65.145630 5.86 47297 211.433 2.16E-03 -2.27E-02 -5.46E-02 1.07E-01 1.22E-01
94 singlet -65.145094 5.88 47414 210.909 8.48E-03 1.66E-01 8.25E-02 1.56E-01 2.42E-01
95 singlet -65.144819 5.89 47475 210.641 1.63E-02 -2.15E-01 -2.28E-01 1.22E-01 3.36E-01
96 singlet -65.144752 5.89 47489 210.575 1.49E-02 -5.78E-02 -2.99E-01 1.00E-01 3.21E-01
97 singlet -65.144685 5.89 47504 210.510 2.45E-02 2.72E-01 1.28E-01 2.81E-01 4.12E-01
98 singlet -65.144498 5.89 47545 210.329 2.48E-02 3.74E-01 1.13E-01 1.37E-01 4.15E-01
99 singlet -65.144020 5.91 47650 209.866 2.32E-02 7.34E-02 3.51E-01 1.77E-01 4.00E-01
100 singlet -65.143776 5.91 47704 209.630 9.31E-03 1.33E-01 3.91E-03 -2.15E-01 2.53E-01
101 singlet -65.143263 5.93 47816 209.136 3.83E-02 -4.81E-01 -1.70E-01 5.32E-02 5.13E-01
102 singlet -65.142821 5.94 47913 208.713 1.83E-02 -4.96E-02 -3.44E-01 -7.01E-02 3.55E-01
103 singlet -65.142638 5.95 47953 208.539 2.80E-02 2.65E-01 3.15E-01 1.50E-01 4.38E-01
104 singlet -65.142388 5.95 48008 208.300 3.12E-03 -8.40E-02 5.17E-03 1.19E-01 1.46E-01
105 singlet -65.142089 5.96 48074 208.015 4.71E-03 -1.53E-01 -1.82E-02 9.14E-02 1.79E-01
106 singlet -65.141954 5.96 48103 207.888 1.82E-02 -2.49E-01 -7.88E-02 -2.37E-01 3.53E-01
107 singlet -65.141641 5.97 48172 207.591 1.16E-02 1.54E-01 2.34E-01 -2.65E-02 2.82E-01
108 singlet -65.141171 5.99 48275 207.147 2.94E-02 3.03E-01 -1.77E-01 2.77E-01 4.47E-01
109 singlet -65.140378 6.01 48449 206.403 1.42E-03 -9.00E-02 3.10E-02 2.43E-02 9.83E-02
110 singlet -65.139954 6.02 48542 206.008 5.58E-03 1.55E-01 -6.83E-02 -9.40E-02 1.94E-01
111 singlet -65.139790 6.02 48578 205.855 2.01E-02 -2.19E-01 2.89E-01 -6.36E-02 3.69E-01
112 singlet -65.139557 6.03 48630 205.638 1.42E-02 1.90E-01 -2.42E-01 -4.09E-02 3.10E-01
113 singlet -65.139374 6.03 48670 205.469 2.45E-02 1.18E-01 -3.03E-01 -2.45E-01 4.07E-01
114 singlet -65.139159 6.04 48717 205.269 1.67E-02 -3.88E-02 -2.62E-01 2.06E-01 3.36E-01
115 singlet -65.138468 6.06 48869 204.633 1.97E-02 -1.30E-01 -2.88E-01 1.81E-01 3.65E-01
116 singlet -65.138129 6.07 48943 204.322 4.14E-02 2.07E-01 1.84E-01 -4.48E-01 5.28E-01
117 singlet -65.137960 6.07 48980 204.167 3.96E-03 1.29E-02 9.21E-02 -1.34E-01 1.63E-01
118 singlet -65.137769 6.08 49022 203.992 1.37E-02 1.51E-01 7.02E-03 -2.62E-01 3.03E-01
119 singlet -65.137485 6.09 49084 203.733 3.68E-02 5.14E-02 3.50E-01 -3.48E-01 4.96E-01
120 singlet -65.137236 6.09 49139 203.507 8.85E-03 4.66E-02 -1.36E-01 1.96E-01 2.43E-01
121 singlet -65.136482 6.11 49304 202.824 8.28E-03 -1.28E-01 -1.92E-01 -4.14E-02 2.35E-01
122 singlet -65.136226 6.12 49361 202.593 2.28E-03 -5.54E-02 7.14E-02 -8.38E-02 1.23E-01
123 singlet -65.136079 6.12 49393 202.461 1.26E-02 -7.68E-02 -2.78E-01 -2.57E-02 2.90E-01
124 singlet -65.135849 6.13 49443 202.253 1.40E-02 1.31E-01 -2.66E-01 7.35E-02 3.05E-01
125 singlet -65.135593 6.14 49499 202.025 5.11E-02 1.36E-01 9.15E-02 -5.59E-01 5.83E-01
126 singlet -65.135268 6.15 49571 201.734 8.20E-03 -2.27E-01 -5.43E-02 4.47E-03 2.33E-01
127 singlet -65.134935 6.15 49644 201.437 2.67E-02 7.69E-02 2.99E-01 -2.86E-01 4.21E-01
128 singlet -65.134853 6.16 49662 201.363 6.50E-02 1.21E-01 4.72E-01 -4.39E-01 6.56E-01
129 singlet -65.134503 6.17 49739 201.053 1.55E-02 -1.05E-01 -2.90E-01 8.55E-02 3.20E-01
130 singlet -65.134419 6.17 49757 200.978 3.02E-03 7.21E-03 -7.28E-02 1.21E-01 1.41E-01
131 singlet -65.134149 6.18 49816 200.739 7.03E-03 1.28E-01 1.16E-01 -1.28E-01 2.15E-01
132 singlet -65.133964 6.18 49857 200.576 1.26E-03 -5.02E-02 4.51E-02 -6.12E-02 9.12E-02
133 singlet -65.133809 6.19 49891 200.438 7.48E-03 -1.93E-01 -7.76E-02 7.77E-02 2.22E-01
134 singlet -65.133157 6.20 50034 199.866 4.03E-04 1.63E-02 4.05E-02 2.71E-02 5.14E-02
135 singlet -65.132984 6.21 50072 199.714 3.85E-03 -1.53E-01 3.54E-02 -2.08E-02 1.59E-01
136 singlet -65.132855 6.21 50100 199.601 6.60E-03 1.69E-03 -2.00E-01 5.71E-02 2.08E-01
137 singlet -65.132551 6.22 50167 199.336 1.85E-02 8.24E-02 1.48E-01 -3.04E-01 3.48E-01
138 singlet -65.132034 6.23 50281 198.885 1.51E-02 3.06E-01 5.87E-02 4.34E-02 3.14E-01
139 singlet -65.131942 6.24 50301 198.806 5.66E-02 -4.08E-01 3.11E-01 -3.26E-01 6.08E-01
140 singlet -65.131793 6.24 50333 198.677 1.01E-02 -4.55E-03 2.07E-01 1.51E-01 2.57E-01
141 singlet -65.131509 6.25 50396 198.431 1.24E-02 -4.50E-02 2.36E-01 -1.53E-01 2.85E-01
142 singlet -65.131071 6.26 50492 198.053 1.72E-02 -3.19E-01 -1.54E-02 -9.96E-02 3.35E-01
143 singlet -65.130869 6.27 50536 197.880 2.10E-02 8.68E-03 -2.29E-01 2.90E-01 3.70E-01
144 singlet -65.130505 6.28 50616 197.567 1.31E-03 8.54E-02 2.49E-02 -2.45E-02 9.23E-02
145 singlet -65.130110 6.29 50703 197.230 8.93E-03 1.89E-01 2.07E-02 -1.47E-01 2.40E-01
146 singlet -65.129962 6.29 50735 197.103 8.14E-04 5.48E-02 4.72E-02 6.79E-03 7.26E-02
147 singlet -65.129642 6.30 50806 196.831 8.88E-03 1.65E-01 -6.46E-02 1.61E-01 2.39E-01
148 singlet -65.129304 6.31 50880 196.543 1.34E-02 -2.42E-01 -1.32E-01 1.04E-01 2.95E-01
149 singlet -65.128948 6.32 50958 196.242 1.33E-02 1.32E-01 -2.41E-01 1.01E-01 2.93E-01
150 singlet -65.128766 6.32 50998 196.088 4.72E-03 1.33E-01 -8.69E-02 7.18E-02 1.74E-01
151 singlet -65.128641 6.33 51025 195.983 2.04E-03 9.29E-02 -4.73E-02 -4.79E-02 1.14E-01
152 singlet -65.127754 6.35 51220 195.238 3.74E-02 -3.06E-01 1.22E-01 -3.63E-01 4.90E-01
153 singlet -65.127422 6.36 51293 194.961 3.79E-02 1.38E-01 -3.84E-01 2.76E-01 4.93E-01
154 singlet -65.127277 6.36 51325 194.840 2.55E-02 -9.52E-02 -3.52E-01 1.75E-01 4.05E-01
155 singlet -65.127027 6.37 51380 194.632 1.12E-02 1.48E-01 -2.23E-01 1.90E-02 2.68E-01
156 singlet -65.126714 6.38 51448 194.372 2.93E-02 -2.93E-01 -2.89E-01 -1.35E-01 4.33E-01
157 singlet -65.126618 6.38 51469 194.292 3.75E-02 9.21E-02 3.28E-01 -3.52E-01 4.90E-01
158 singlet -65.126376 6.39 51522 194.092 1.73E-02 2.67E-01 -1.39E-01 1.40E-01 3.32E-01
159 singlet -65.126075 6.40 51589 193.843 2.38E-02 -3.16E-01 1.91E-01 -1.24E-01 3.90E-01
160 singlet -65.126004 6.40 51604 193.785 2.56E-02 4.42E-02 -2.52E-01 3.12E-01 4.04E-01
161 singlet -65.125592 6.41 51695 193.446 4.47E-02 -5.21E-01 -1.12E-01 1.00E-02 5.33E-01
162 singlet -65.125251 6.42 51769 193.166 1.77E-02 -9.81E-02 -2.80E-01 1.57E-01 3.35E-01
163 singlet -65.124914 6.43 51843 192.891 1.29E-02 1.65E-01 1.65E-01 -1.65E-01 2.86E-01
164 singlet -65.124774 6.43 51874 192.777 8.41E-04 6.19E-03 -6.91E-02 2.27E-02 7.30E-02
165 singlet -65.124532 6.44 51927 192.580 1.14E-02 3.13E-02 -2.65E-01 3.79E-02 2.69E-01
166 singlet -65.124384 6.44 51960 192.459 1.22E-02 -8.24E-02 1.23E-01 -2.34E-01 2.78E-01
167 singlet -65.124176 6.45 52005 192.290 2.48E-02 1.98E-02 -3.66E-01 1.51E-01 3.96E-01
168 singlet -65.123636 6.46 52124 191.853 3.02E-02 -3.24E-01 -1.42E-01 2.55E-01 4.37E-01
169 singlet -65.123255 6.47 52207 191.546 7.11E-03 5.26E-02 -1.25E-02 2.04E-01 2.11E-01
170 singlet -65.122863 6.48 52293 191.231 1.00E-02 5.29E-04 2.51E-01 3.69E-04 2.51E-01
171 singlet -65.122580 6.49 52356 191.004 3.68E-02 -5.60E-02 -9.05E-02 -4.69E-01 4.81E-01
172 singlet -65.122470 6.49 52380 190.916 8.67E-03 1.95E-02 -1.33E-01 1.90E-01 2.33E-01
173 singlet -65.122289 6.50 52419 190.771 1.55E-04 2.74E-02 -7.10E-03 -1.31E-02 3.13E-02
174 singlet -65.121776 6.51 52532 190.362 3.29E-02 -2.99E-01 2.90E-01 1.80E-01 4.54E-01
175 singlet -65.121245 6.53 52648 189.941 3.08E-02 3.37E-02 3.23E-01 -2.94E-01 4.38E-01
176 singlet -65.121168 6.53 52666 189.879 3.09E-02 2.23E-01 -2.56E-01 2.79E-01 4.40E-01
177 singlet -65.121001 6.53 52702 189.748 7.99E-03 1.33E-01 -8.40E-02 1.58E-01 2.23E-01
178 singlet -65.120730 6.54 52762 189.534 7.20E-03 -9.96E-02 -2.75E-02 1.85E-01 2.12E-01
179 singlet -65.120437 6.55 52826 189.303 3.21E-02 3.38E-02 1.05E-01 -4.33E-01 4.47E-01
180 singlet -65.120043 6.56 52912 188.994 1.07E-02 -2.03E-01 1.58E-01 1.65E-02 2.58E-01
181 singlet -65.119914 6.56 52941 188.893 6.85E-02 9.63E-02 5.28E-01 -3.71E-01 6.52E-01
182 singlet -65.119901 6.56 52943 188.883 4.26E-02 -3.55E-02 -5.09E-01 6.97E-02 5.15E-01
183 singlet -65.119354 6.58 53064 188.455 3.93E-02 8.53E-02 4.85E-01 -3.99E-02 4.94E-01
184 singlet -65.119210 6.58 53095 188.343 1.06E-02 -5.89E-02 2.21E-01 1.15E-01 2.56E-01
185 singlet -65.118991 6.59 53143 188.173 6.00E-02 -1.19E-01 2.56E-01 -5.40E-01 6.09E-01
186 singlet -65.118618 6.60 53225 187.883 3.30E-02 -1.65E-01 2.32E-01 -3.50E-01 4.52E-01
187 singlet -65.118084 6.61 53342 187.470 9.48E-03 -2.10E-01 1.38E-02 -1.18E-01 2.42E-01
188 singlet -65.118009 6.62 53359 187.412 5.97E-02 3.48E-02 3.81E-01 -4.70E-01 6.07E-01
189 singlet -65.117674 6.62 53432 187.154 1.03E-02 -1.38E-01 1.60E-01 -1.36E-01 2.52E-01
190 singlet -65.117427 6.63 53486 186.965 1.56E-02 2.64E-01 5.57E-02 1.51E-01 3.10E-01
191 singlet -65.117336 6.63 53507 186.895 5.97E-02 1.03E-01 4.26E-01 -4.18E-01 6.06E-01
192 singlet -65.116913 6.65 53599 186.572 1.74E-02 1.26E-01 2.45E-01 -1.75E-01 3.27E-01
193 singlet -65.116776 6.65 53629 186.467 1.62E-02 8.79E-02 -2.78E-01 1.21E-01 3.16E-01
194 singlet -65.116433 6.66 53705 186.206 1.22E-03 -8.31E-02 1.61E-02 1.77E-02 8.64E-02
195 singlet -65.115989 6.67 53802 185.868 2.20E-02 3.12E-01 1.34E-01 -1.38E-01 3.67E-01
196 singlet -65.115329 6.69 53947 185.369 9.03E-03 2.18E-01 1.02E-03 -8.67E-02 2.34E-01
197 singlet -65.115093 6.69 53999 185.191 6.34E-03 1.61E-02 1.26E-01 -1.49E-01 1.96E-01
198 singlet -65.114590 6.71 54109 184.813 4.03E-02 -2.47E-01 -4.00E-01 1.56E-01 4.95E-01
199 singlet -65.114406 6.71 54150 184.676 1.65E-02 -3.48E-02 2.88E-01 -1.25E-01 3.17E-01
200 singlet -65.114219 6.72 54191 184.536 1.46E-03 -3.13E-02 7.43E-02 -4.85E-02 9.41E-02

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.89Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -4.6566 94a 0.5939 4.28
91a -4.6566 95a 0.6213 2.43
92a -4.3234 93a 0.3118 83.32
92a -4.3234 94a 0.5939 2.67
92a -4.3234 95a 0.6213 4.22

2 singlet∆E (eV): 4.06Osc. strength : 6.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -4.6566 93a 0.3118 32.93
91a -4.6566 94a 0.5939 2.74
91a -4.6566 95a 0.6213 3.98
92a -4.3234 94a 0.5939 34.33
92a -4.3234 95a 0.6213 17.77
92a -4.3234 96a 0.7362 2.15

3 singlet∆E (eV): 4.18Osc. strength : 3.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.7056 93a 0.3118 38.68
89a -4.7056 94a 0.5939 3.28
89a -4.7056 95a 0.6213 28.6
89a -4.7056 96a 0.7362 1
89a -4.7056 100a 1.0399 4.07
90a -4.6995 93a 0.3118 8.92
90a -4.6995 94a 0.5939 1.3
90a -4.6995 95a 0.6213 7.5
91a -4.6566 93a 0.3118 1.18

4 singlet∆E (eV): 4.18Osc. strength : 4.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.7056 93a 0.3118 7.23
89a -4.7056 94a 0.5939 8.68
89a -4.7056 98a 1.0043 1.04
90a -4.6995 93a 0.3118 35.61
90a -4.6995 94a 0.5939 34.08
90a -4.6995 96a 0.7362 3
90a -4.6995 97a 0.8456 1.13
90a -4.6995 98a 1.0043 4.02

5 singlet∆E (eV): 4.29Osc. strength : 3.00E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.3918 93a 0.3118 1.64
91a -4.6566 94a 0.5939 5.3
91a -4.6566 95a 0.6213 2.32
91a -4.6566 101a 1.1999 1.18
92a -4.3234 93a 0.3118 7.99
92a -4.3234 94a 0.5939 13.94
92a -4.3234 95a 0.6213 32.91
92a -4.3234 96a 0.7362 3.53
92a -4.3234 97a 0.8456 23.09
92a -4.3234 100a 1.0399 1.2

6 singlet∆E (eV): 4.33Osc. strength : 1.74E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.7056 97a 0.8456 16.81
89a -4.7056 99a 1.0177 2.47
89a -4.7056 101a 1.1999 6.36
89a -4.7056 103a 1.3015 1.32
89a -4.7056 104a 1.3173 1.5
90a -4.6995 97a 0.8456 10.09
91a -4.6566 98a 1.0043 1.47
92a -4.3234 93a 0.3118 2.2
92a -4.3234 94a 0.5939 6.87
92a -4.3234 95a 0.6213 6.8

7 singlet∆E (eV): 4.34Osc. strength : 1.60E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.7056 96a 0.7362 3.24
89a -4.7056 97a 0.8456 33.78
89a -4.7056 99a 1.0177 1.29
89a -4.7056 101a 1.1999 4.21
89a -4.7056 103a 1.3015 1.14
90a -4.6995 97a 0.8456 2.1
90a -4.6995 99a 1.0177 1.03
90a -4.6995 101a 1.1999 4.29
91a -4.6566 97a 0.8456 1.85
91a -4.6566 98a 1.0043 1.13

8 singlet∆E (eV): 4.35Osc. strength : 4.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.7056 97a 0.8456 6.82
89a -4.7056 98a 1.0043 3.3
89a -4.7056 101a 1.1999 4.1
90a -4.6995 96a 0.7362 1.08
90a -4.6995 97a 0.8456 40.37
90a -4.6995 98a 1.0043 14.01
90a -4.6995 99a 1.0177 1.28
90a -4.6995 101a 1.1999 13.9
90a -4.6995 104a 1.3173 1.64
92a -4.3234 97a 0.8456 5.4

9 singlet∆E (eV): 4.40Osc. strength : 7.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -4.6566 93a 0.3118 6.73
91a -4.6566 94a 0.5939 3.23
92a -4.3234 94a 0.5939 16.17
92a -4.3234 95a 0.6213 3.34
92a -4.3234 96a 0.7362 58.03
92a -4.3234 97a 0.8456 3.75

10 singlet∆E (eV): 4.46Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.7056 93a 0.3118 1.07
91a -4.6566 93a 0.3118 50.7
91a -4.6566 100a 1.0399 2.43
92a -4.3234 94a 0.5939 9.89
92a -4.3234 95a 0.6213 8.24
92a -4.3234 96a 0.7362 14.55
92a -4.3234 97a 0.8456 6.28
92a -4.3234 98a 1.0043 1.22

11 singlet∆E (eV): 4.50Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.3918 93a 0.3118 2.65
88a -5.3918 95a 0.6213 1.43
91a -4.6566 94a 0.5939 17.96
91a -4.6566 95a 0.6213 7.65
91a -4.6566 96a 0.7362 2.4
91a -4.6566 98a 1.0043 1.08
92a -4.3234 94a 0.5939 4.11
92a -4.3234 95a 0.6213 14.95
92a -4.3234 96a 0.7362 5.21
92a -4.3234 98a 1.0043 4.78

12 singlet∆E (eV): 4.54Osc. strength : 4.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -5.7497 97a 0.8456 1.66
89a -4.7056 93a 0.3118 1.42
91a -4.6566 106a 1.4958 1.06
92a -4.3234 98a 1.0043 16.22
92a -4.3234 99a 1.0177 52.46
92a -4.3234 100a 1.0399 4.85
92a -4.3234 104a 1.3173 10.13

13 singlet∆E (eV): 4.58Osc. strength : 1.25E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -4.6566 94a 0.5939 6.65
91a -4.6566 95a 0.6213 14.63
91a -4.6566 97a 0.8456 8.41
91a -4.6566 98a 1.0043 1.82
91a -4.6566 100a 1.0399 1.65
91a -4.6566 103a 1.3015 2.45
92a -4.3234 94a 0.5939 1.67
92a -4.3234 95a 0.6213 1.68
92a -4.3234 96a 0.7362 2.85
92a -4.3234 98a 1.0043 26.13

14 singlet∆E (eV): 4.63Osc. strength : 2.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.7056 93a 0.3118 3.49
89a -4.7056 94a 0.5939 4.58
89a -4.7056 97a 0.8456 1.1
89a -4.7056 98a 1.0043 2.9
90a -4.6995 93a 0.3118 44.29
90a -4.6995 94a 0.5939 13.5
90a -4.6995 96a 0.7362 1.26
90a -4.6995 97a 0.8456 2.79
90a -4.6995 98a 1.0043 10.07
90a -4.6995 99a 1.0177 3.01

15 singlet∆E (eV): 4.64Osc. strength : 9.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.7056 93a 0.3118 39.38
89a -4.7056 94a 0.5939 1.18
89a -4.7056 95a 0.6213 16.66
89a -4.7056 99a 1.0177 1.48
89a -4.7056 100a 1.0399 16.99
89a -4.7056 107a 1.5366 1.14
90a -4.6995 93a 0.3118 2.75
90a -4.6995 94a 0.5939 2.35
90a -4.6995 95a 0.6213 4.39
90a -4.6995 100a 1.0399 3.07

16 singlet∆E (eV): 4.67Osc. strength : 8.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.3918 94a 0.5939 1.03
90a -4.6995 96a 0.7362 2.16
91a -4.6566 95a 0.6213 12.18
91a -4.6566 97a 0.8456 32.14
91a -4.6566 102a 1.2422 1.65
92a -4.3234 94a 0.5939 2.29
92a -4.3234 96a 0.7362 1.1
92a -4.3234 98a 1.0043 2.53
92a -4.3234 101a 1.1999 23.53
92a -4.3234 104a 1.3173 3.9

17 singlet∆E (eV): 4.69Osc. strength : 6.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -5.8772 97a 0.8456 1.03
91a -4.6566 94a 0.5939 18.04
91a -4.6566 96a 0.7362 23.69
91a -4.6566 99a 1.0177 1.74
91a -4.6566 104a 1.3173 4.76
92a -4.3234 98a 1.0043 3.75
92a -4.3234 99a 1.0177 2.31
92a -4.3234 100a 1.0399 6.47
92a -4.3234 101a 1.1999 1.78
92a -4.3234 102a 1.2422 22.25

18 singlet∆E (eV): 4.76Osc. strength : 4.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -5.8772 97a 0.8456 1.66
91a -4.6566 94a 0.5939 22.71
91a -4.6566 96a 0.7362 5.12
91a -4.6566 98a 1.0043 3.97
91a -4.6566 99a 1.0177 6.18
91a -4.6566 104a 1.3173 2.34
92a -4.3234 98a 1.0043 2.89
92a -4.3234 99a 1.0177 1.67
92a -4.3234 101a 1.1999 4.1
92a -4.3234 102a 1.2422 21.41

19 singlet∆E (eV): 4.79Osc. strength : 2.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -4.6566 93a 0.3118 2.2
91a -4.6566 94a 0.5939 2.94
91a -4.6566 95a 0.6213 40.92
91a -4.6566 99a 1.0177 1.88
91a -4.6566 100a 1.0399 8.87
91a -4.6566 102a 1.2422 1.84
91a -4.6566 107a 1.5366 1.11
92a -4.3234 98a 1.0043 3
92a -4.3234 100a 1.0399 16.33
92a -4.3234 101a 1.1999 5.39

20 singlet∆E (eV): 4.81Osc. strength : 8.93E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.7056 94a 0.5939 42.4
89a -4.7056 95a 0.6213 2.13
89a -4.7056 96a 0.7362 5.06
89a -4.7056 99a 1.0177 1.32
89a -4.7056 102a 1.2422 2.29
89a -4.7056 103a 1.3015 1.34
90a -4.6995 94a 0.5939 12.02
90a -4.6995 95a 0.6213 1.07
90a -4.6995 96a 0.7362 1.75
91a -4.6566 94a 0.5939 2.05

21 singlet∆E (eV): 4.82Osc. strength : 2.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.7056 94a 0.5939 14.48
89a -4.7056 95a 0.6213 1.21
90a -4.6995 94a 0.5939 1.98
91a -4.6566 94a 0.5939 4.96
91a -4.6566 95a 0.6213 1.39
91a -4.6566 96a 0.7362 32.29
91a -4.6566 99a 1.0177 5.67
91a -4.6566 106a 1.4958 1.17
92a -4.3234 97a 0.8456 1.1
92a -4.3234 98a 1.0043 8.15

22 singlet∆E (eV): 4.85Osc. strength : 2.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.7056 94a 0.5939 3.66
89a -4.7056 96a 0.7362 12.53
89a -4.7056 104a 1.3173 1.19
90a -4.6995 93a 0.3118 1.43
90a -4.6995 94a 0.5939 17.74
90a -4.6995 96a 0.7362 33.64
90a -4.6995 97a 0.8456 1.77
90a -4.6995 98a 1.0043 3.77
90a -4.6995 99a 1.0177 1.08
90a -4.6995 100a 1.0399 2.12

23 singlet∆E (eV): 4.86Osc. strength : 2.50E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.7056 95a 0.6213 13.96
90a -4.6995 95a 0.6213 65.83
90a -4.6995 99a 1.0177 1.21
90a -4.6995 100a 1.0399 4.44
90a -4.6995 102a 1.2422 1.64
90a -4.6995 103a 1.3015 3.11
90a -4.6995 104a 1.3173 1.35

24 singlet∆E (eV): 4.87Osc. strength : 8.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.7056 94a 0.5939 2.74
89a -4.7056 95a 0.6213 7.06
89a -4.7056 96a 0.7362 18.63
89a -4.7056 98a 1.0043 1.52
89a -4.7056 99a 1.0177 1.74
89a -4.7056 100a 1.0399 2.21
90a -4.6995 95a 0.6213 1.31
90a -4.6995 96a 0.7362 7.99
91a -4.6566 96a 0.7362 2.58
91a -4.6566 97a 0.8456 6.72

25 singlet∆E (eV): 4.89Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.7056 95a 0.6213 6.74
89a -4.7056 96a 0.7362 21.25
89a -4.7056 99a 1.0177 1.4
89a -4.7056 100a 1.0399 2.6
90a -4.6995 96a 0.7362 6.49
91a -4.6566 97a 0.8456 24.74
91a -4.6566 98a 1.0043 1.43
91a -4.6566 99a 1.0177 2.53
92a -4.3234 98a 1.0043 3.5
92a -4.3234 101a 1.1999 9.1

26 singlet∆E (eV): 4.91Osc. strength : 5.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.7056 94a 0.5939 5.14
89a -4.7056 98a 1.0043 5.21
89a -4.7056 99a 1.0177 17.2
89a -4.7056 101a 1.1999 3.49
89a -4.7056 102a 1.2422 2.21
89a -4.7056 104a 1.3173 6.12
89a -4.7056 106a 1.4958 5.67
90a -4.6995 99a 1.0177 2.53
90a -4.6995 102a 1.2422 3.01
90a -4.6995 106a 1.4958 1.49

27 singlet∆E (eV): 4.91Osc. strength : 1.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.7056 95a 0.6213 2.05
89a -4.7056 102a 1.2422 4.85
89a -4.7056 106a 1.4958 1.91
89a -4.7056 107a 1.5366 1.86
90a -4.6995 95a 0.6213 4.48
90a -4.6995 98a 1.0043 6.81
90a -4.6995 99a 1.0177 26.7
90a -4.6995 102a 1.2422 8.03
90a -4.6995 104a 1.3173 15.8
90a -4.6995 105a 1.4191 1.69

28 singlet∆E (eV): 4.92Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.7056 102a 1.2422 1.41
90a -4.6995 98a 1.0043 1.42
90a -4.6995 99a 1.0177 2.82
90a -4.6995 104a 1.3173 1.2
91a -4.6566 97a 0.8456 1.22
91a -4.6566 98a 1.0043 8.55
91a -4.6566 100a 1.0399 1.25
91a -4.6566 102a 1.2422 3.89
92a -4.3234 96a 0.7362 1.75
92a -4.3234 99a 1.0177 16.34

29 singlet∆E (eV): 4.93Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.3918 97a 0.8456 2.75
89a -4.7056 94a 0.5939 1.05
89a -4.7056 98a 1.0043 4.23
89a -4.7056 99a 1.0177 17.96
89a -4.7056 104a 1.3173 5.89
89a -4.7056 106a 1.4958 1.29
90a -4.6995 102a 1.2422 2.58
90a -4.6995 106a 1.4958 2.64
91a -4.6566 96a 0.7362 2.75
91a -4.6566 98a 1.0043 9.38

30 singlet∆E (eV): 4.95Osc. strength : 7.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.3918 93a 0.3118 7.55
88a -5.3918 97a 0.8456 1.02
89a -4.7056 100a 1.0399 1.74
91a -4.6566 96a 0.7362 4.32
91a -4.6566 97a 0.8456 3.35
91a -4.6566 98a 1.0043 2
91a -4.6566 100a 1.0399 10.71
92a -4.3234 95a 0.6213 1.4
92a -4.3234 100a 1.0399 14.66
92a -4.3234 102a 1.2422 1.45

31 singlet∆E (eV): 4.97Osc. strength : 2.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.7056 93a 0.3118 4.14
89a -4.7056 95a 0.6213 9.88
89a -4.7056 96a 0.7362 8.92
89a -4.7056 97a 0.8456 1.07
89a -4.7056 100a 1.0399 24.26
89a -4.7056 101a 1.1999 2.96
89a -4.7056 102a 1.2422 2.06
89a -4.7056 103a 1.3015 4.58
89a -4.7056 105a 1.4191 2.19
89a -4.7056 107a 1.5366 7.92

32 singlet∆E (eV): 4.97Osc. strength : 2.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.7056 94a 0.5939 1.74
89a -4.7056 96a 0.7362 7.56
89a -4.7056 98a 1.0043 3.34
89a -4.7056 99a 1.0177 1.86
89a -4.7056 102a 1.2422 1.28
89a -4.7056 106a 1.4958 2.45
90a -4.6995 93a 0.3118 4.35
90a -4.6995 94a 0.5939 4.8
90a -4.6995 96a 0.7362 18.5
90a -4.6995 98a 1.0043 10.66

33 singlet∆E (eV): 5.01Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.3918 93a 0.3118 61.99
88a -5.3918 95a 0.6213 1.13
91a -4.6566 94a 0.5939 2.7
91a -4.6566 95a 0.6213 2.4
91a -4.6566 97a 0.8456 1.79
91a -4.6566 98a 1.0043 2.12
91a -4.6566 100a 1.0399 1.29
92a -4.3234 105a 1.4191 9.1

34 singlet∆E (eV): 5.05Osc. strength : 5.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -5.6698 93a 0.3118 1.54
88a -5.3918 93a 0.3118 1.02
88a -5.3918 94a 0.5939 2.23
90a -4.6995 96a 0.7362 1.89
91a -4.6566 98a 1.0043 10.35
91a -4.6566 99a 1.0177 4.16
91a -4.6566 100a 1.0399 6.93
91a -4.6566 101a 1.1999 4.37
91a -4.6566 102a 1.2422 2.42
92a -4.3234 98a 1.0043 9.84

35 singlet∆E (eV): 5.07Osc. strength : 7.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.3918 93a 0.3118 7.27
91a -4.6566 96a 0.7362 5.05
91a -4.6566 99a 1.0177 1.08
91a -4.6566 102a 1.2422 1.73
92a -4.3234 100a 1.0399 1.04
92a -4.3234 102a 1.2422 4.43
92a -4.3234 103a 1.3015 19.06
92a -4.3234 105a 1.4191 44.74
92a -4.3234 106a 1.4958 2.19
92a -4.3234 107a 1.5366 2.92

36 singlet∆E (eV): 5.10Osc. strength : 1.52E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.3918 97a 0.8456 5.86
89a -4.7056 96a 0.7362 2.86
91a -4.6566 100a 1.0399 6.95
91a -4.6566 101a 1.1999 23.65
91a -4.6566 102a 1.2422 3.62
91a -4.6566 103a 1.3015 1.19
91a -4.6566 104a 1.3173 7.34
92a -4.3234 97a 0.8456 3.08
92a -4.3234 102a 1.2422 6.25
92a -4.3234 103a 1.3015 17.76

37 singlet∆E (eV): 5.13Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -5.6698 93a 0.3118 2.18
91a -4.6566 96a 0.7362 2.5
91a -4.6566 99a 1.0177 15.35
91a -4.6566 100a 1.0399 1.19
91a -4.6566 102a 1.2422 1.62
91a -4.6566 104a 1.3173 5.44
92a -4.3234 102a 1.2422 1.99
92a -4.3234 105a 1.4191 3.53
92a -4.3234 106a 1.4958 35.8
92a -4.3234 107a 1.5366 16.21

38 singlet∆E (eV): 5.14Osc. strength : 2.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -5.6698 93a 0.3118 19.58
88a -5.3918 94a 0.5939 4.64
88a -5.3918 95a 0.6213 3.72
88a -5.3918 96a 0.7362 1.72
91a -4.6566 95a 0.6213 1.12
91a -4.6566 100a 1.0399 6.95
91a -4.6566 101a 1.1999 1.05
91a -4.6566 102a 1.2422 15.09
91a -4.6566 105a 1.4191 1.1
91a -4.6566 110a 1.9222 1.04

39 singlet∆E (eV): 5.17Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -5.7497 93a 0.3118 1.27
87a -5.6698 93a 0.3118 11.61
88a -5.3918 94a 0.5939 4.46
88a -5.3918 95a 0.6213 2.73
88a -5.3918 99a 1.0177 1.18
88a -5.3918 104a 1.3173 1.54
91a -4.6566 98a 1.0043 3.23
91a -4.6566 100a 1.0399 2.3
91a -4.6566 101a 1.1999 7.13
91a -4.6566 102a 1.2422 23.97

40 singlet∆E (eV): 5.21Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -5.8772 94a 0.5939 3.68
85a -5.8772 95a 0.6213 1.43
86a -5.7497 93a 0.3118 45.59
86a -5.7497 95a 0.6213 2.99
87a -5.6698 93a 0.3118 12.32
88a -5.3918 94a 0.5939 3.12
88a -5.3918 96a 0.7362 7.97
91a -4.6566 104a 1.3173 1.06
91a -4.6566 105a 1.4191 2.09
92a -4.3234 107a 1.5366 1.83

41 singlet∆E (eV): 5.21Osc. strength : 7.79E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -5.6698 93a 0.3118 3.77
89a -4.7056 97a 0.8456 4.09
89a -4.7056 98a 1.0043 5.3
89a -4.7056 101a 1.1999 1.86
89a -4.7056 102a 1.2422 4.56
89a -4.7056 104a 1.3173 1.06
90a -4.6995 96a 0.7362 7.17
90a -4.6995 97a 0.8456 13.49
90a -4.6995 98a 1.0043 4.39
90a -4.6995 99a 1.0177 8.2

42 singlet∆E (eV): 5.22Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.3918 97a 0.8456 1.19
89a -4.7056 94a 0.5939 2.62
89a -4.7056 96a 0.7362 2.59
89a -4.7056 98a 1.0043 12.92
89a -4.7056 99a 1.0177 6.36
89a -4.7056 101a 1.1999 1.94
89a -4.7056 103a 1.3015 2.4
90a -4.6995 97a 0.8456 4.83
90a -4.6995 98a 1.0043 12.47
90a -4.6995 101a 1.1999 3.15

43 singlet∆E (eV): 5.22Osc. strength : 8.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.3918 95a 0.6213 1.3
89a -4.7056 94a 0.5939 1.18
89a -4.7056 96a 0.7362 1.28
89a -4.7056 97a 0.8456 1.7
89a -4.7056 98a 1.0043 27.29
89a -4.7056 99a 1.0177 4.19
89a -4.7056 101a 1.1999 1.55
89a -4.7056 102a 1.2422 1.11
89a -4.7056 103a 1.3015 2.16
90a -4.6995 98a 1.0043 3.22

44 singlet∆E (eV): 5.25Osc. strength : 4.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -5.7497 93a 0.3118 4.71
87a -5.6698 93a 0.3118 10.54
88a -5.3918 94a 0.5939 3.73
88a -5.3918 95a 0.6213 1.95
89a -4.7056 99a 1.0177 3.14
89a -4.7056 100a 1.0399 2.36
89a -4.7056 101a 1.1999 1.06
90a -4.6995 97a 0.8456 3.54
90a -4.6995 100a 1.0399 1.09
90a -4.6995 102a 1.2422 1.21

45 singlet∆E (eV): 5.26Osc. strength : 5.28E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.7056 100a 1.0399 10.84
89a -4.7056 103a 1.3015 2
90a -4.6995 95a 0.6213 4.05
90a -4.6995 96a 0.7362 1.85
90a -4.6995 97a 0.8456 2.97
90a -4.6995 98a 1.0043 1.47
90a -4.6995 100a 1.0399 46.65
90a -4.6995 103a 1.3015 9.77
91a -4.6566 100a 1.0399 2.06
91a -4.6566 101a 1.1999 1.06

46 singlet∆E (eV): 5.26Osc. strength : 1.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.7056 96a 0.7362 1.74
89a -4.7056 97a 0.8456 12.99
89a -4.7056 98a 1.0043 6.24
89a -4.7056 99a 1.0177 11.43
89a -4.7056 101a 1.1999 13.73
89a -4.7056 102a 1.2422 10.54
89a -4.7056 104a 1.3173 2.46
90a -4.6995 97a 0.8456 1.79
90a -4.6995 98a 1.0043 2.29
90a -4.6995 99a 1.0177 2.92

47 singlet∆E (eV): 5.28Osc. strength : 4.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -5.8772 93a 0.3118 5.31
86a -5.7497 93a 0.3118 2.43
87a -5.6698 93a 0.3118 2.63
88a -5.3918 100a 1.0399 1.13
89a -4.7056 97a 0.8456 1.31
89a -4.7056 99a 1.0177 1.19
91a -4.6566 99a 1.0177 2.94
91a -4.6566 100a 1.0399 2.78
91a -4.6566 101a 1.1999 2.12
91a -4.6566 103a 1.3015 14.66

48 singlet∆E (eV): 5.33Osc. strength : 1.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.7056 97a 0.8456 2.18
89a -4.7056 99a 1.0177 3.06
89a -4.7056 101a 1.1999 7.99
90a -4.6995 94a 0.5939 1.09
90a -4.6995 95a 0.6213 2.95
90a -4.6995 97a 0.8456 4.56
90a -4.6995 99a 1.0177 9.41
90a -4.6995 101a 1.1999 40.67
90a -4.6995 102a 1.2422 1.19
90a -4.6995 104a 1.3173 2.6

49 singlet∆E (eV): 5.33Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.0774 93a 0.3118 1.15
85a -5.8772 93a 0.3118 49.87
85a -5.8772 94a 0.5939 5.94
86a -5.7497 93a 0.3118 1.18
86a -5.7497 94a 0.5939 9.85
86a -5.7497 95a 0.6213 2.97
87a -5.6698 94a 0.5939 1.85
87a -5.6698 95a 0.6213 1.3
87a -5.6698 96a 0.7362 2.11
91a -4.6566 101a 1.1999 1.4

50 singlet∆E (eV): 5.35Osc. strength : 5.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -5.8772 93a 0.3118 2.65
86a -5.7497 93a 0.3118 8.76
88a -5.3918 96a 0.7362 1.74
89a -4.7056 101a 1.1999 2.22
91a -4.6566 100a 1.0399 3.76
91a -4.6566 102a 1.2422 11.92
91a -4.6566 103a 1.3015 1.17
91a -4.6566 104a 1.3173 4.26
91a -4.6566 105a 1.4191 16.17
91a -4.6566 106a 1.4958 8.31

51 singlet∆E (eV): 5.37Osc. strength : 6.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.3918 95a 0.6213 2.03
89a -4.7056 94a 0.5939 1.45
89a -4.7056 96a 0.7362 1.59
89a -4.7056 97a 0.8456 7.83
89a -4.7056 101a 1.1999 12.04
89a -4.7056 102a 1.2422 21.61
89a -4.7056 103a 1.3015 5.14
89a -4.7056 105a 1.4191 3.48
89a -4.7056 107a 1.5366 1.62
90a -4.6995 97a 0.8456 2.37

52 singlet∆E (eV): 5.38Osc. strength : 6.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.3918 93a 0.3118 3.47
88a -5.3918 95a 0.6213 5.28
88a -5.3918 97a 0.8456 2.56
88a -5.3918 102a 1.2422 1.38
89a -4.7056 101a 1.1999 1.56
89a -4.7056 102a 1.2422 2.49
90a -4.6995 102a 1.2422 1.22
91a -4.6566 98a 1.0043 1.69
91a -4.6566 99a 1.0177 1.69
91a -4.6566 101a 1.1999 1.88

53 singlet∆E (eV): 5.40Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.3918 94a 0.5939 2.05
89a -4.7056 98a 1.0043 2.64
89a -4.7056 99a 1.0177 3.14
89a -4.7056 102a 1.2422 2.06
89a -4.7056 103a 1.3015 2.15
89a -4.7056 104a 1.3173 3.17
89a -4.7056 105a 1.4191 1.27
89a -4.7056 106a 1.4958 1.69
90a -4.6995 94a 0.5939 1.33
90a -4.6995 98a 1.0043 6.49

54 singlet∆E (eV): 5.41Osc. strength : 2.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.3918 94a 0.5939 9.86
88a -5.3918 95a 0.6213 5.96
88a -5.3918 96a 0.7362 1.58
88a -5.3918 97a 0.8456 2.98
89a -4.7056 103a 1.3015 2.65
89a -4.7056 104a 1.3173 1.55
90a -4.6995 98a 1.0043 1.98
90a -4.6995 99a 1.0177 2.4
90a -4.6995 102a 1.2422 1.95
90a -4.6995 103a 1.3015 2.24

55 singlet∆E (eV): 5.42Osc. strength : 5.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -5.7497 97a 0.8456 1.11
88a -5.3918 94a 0.5939 2.47
89a -4.7056 99a 1.0177 1.51
89a -4.7056 102a 1.2422 1.23
89a -4.7056 103a 1.3015 15.48
89a -4.7056 105a 1.4191 2.61
90a -4.6995 99a 1.0177 3.75
90a -4.6995 100a 1.0399 2.01
90a -4.6995 106a 1.4958 1
91a -4.6566 101a 1.1999 1.05

56 singlet∆E (eV): 5.44Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -5.7497 93a 0.3118 3.21
87a -5.6698 93a 0.3118 3.82
88a -5.3918 94a 0.5939 37.48
88a -5.3918 95a 0.6213 5.33
88a -5.3918 97a 0.8456 1.12
88a -5.3918 98a 1.0043 1.11
89a -4.7056 103a 1.3015 7.68
90a -4.6995 99a 1.0177 1.37
90a -4.6995 100a 1.0399 1.23
90a -4.6995 106a 1.4958 1.7

57 singlet∆E (eV): 5.44Osc. strength : 5.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -5.6698 93a 0.3118 2.49
88a -5.3918 94a 0.5939 2.32
88a -5.3918 95a 0.6213 2.53
88a -5.3918 97a 0.8456 2.31
89a -4.7056 95a 0.6213 1.19
89a -4.7056 98a 1.0043 4.02
89a -4.7056 99a 1.0177 3.52
89a -4.7056 100a 1.0399 11.02
89a -4.7056 101a 1.1999 4.02
89a -4.7056 102a 1.2422 2.64

58 singlet∆E (eV): 5.45Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -5.7497 93a 0.3118 5.48
87a -5.6698 93a 0.3118 10.67
88a -5.3918 94a 0.5939 7.76
88a -5.3918 95a 0.6213 30.41
88a -5.3918 97a 0.8456 3.69
89a -4.7056 100a 1.0399 2.69
89a -4.7056 107a 1.5366 1.1
90a -4.6995 103a 1.3015 4.01
90a -4.6995 106a 1.4958 1.65
91a -4.6566 100a 1.0399 1.19

59 singlet∆E (eV): 5.46Osc. strength : 1.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.3918 97a 0.8456 1.83
89a -4.7056 95a 0.6213 1.03
89a -4.7056 98a 1.0043 7.38
89a -4.7056 100a 1.0399 5.19
89a -4.7056 101a 1.1999 4.76
89a -4.7056 103a 1.3015 4.43
89a -4.7056 104a 1.3173 15.76
89a -4.7056 105a 1.4191 9.58
89a -4.7056 106a 1.4958 2.23
89a -4.7056 107a 1.5366 7.42

60 singlet∆E (eV): 5.48Osc. strength : 1.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.0774 97a 0.8456 1.13
88a -5.3918 95a 0.6213 13.98
88a -5.3918 96a 0.7362 3.13
88a -5.3918 97a 0.8456 7.67
89a -4.7056 103a 1.3015 4.79
90a -4.6995 98a 1.0043 2.28
90a -4.6995 100a 1.0399 5.11
90a -4.6995 101a 1.1999 2.08
90a -4.6995 103a 1.3015 20.35
90a -4.6995 104a 1.3173 1.3

61 singlet∆E (eV): 5.49Osc. strength : 5.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.3918 95a 0.6213 3.51
88a -5.3918 96a 0.7362 12.68
88a -5.3918 97a 0.8456 18
89a -4.7056 98a 1.0043 1.66
89a -4.7056 101a 1.1999 7.97
89a -4.7056 104a 1.3173 3.95
89a -4.7056 105a 1.4191 6.12
89a -4.7056 106a 1.4958 2.78
90a -4.6995 98a 1.0043 1.19
90a -4.6995 101a 1.1999 2.56

62 singlet∆E (eV): 5.50Osc. strength : 4.87E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.3707 97a 0.8456 1.12
83a -6.1450 98a 1.0043 1.15
83a -6.1450 101a 1.1999 4.62
84a -6.0774 96a 0.7362 1.3
84a -6.0774 97a 0.8456 18.1
85a -5.8772 97a 0.8456 7.24
88a -5.3918 95a 0.6213 2.26
88a -5.3918 96a 0.7362 1.13
88a -5.3918 97a 0.8456 2.93
89a -4.7056 99a 1.0177 1.19

63 singlet∆E (eV): 5.51Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.1450 101a 1.1999 3.52
84a -6.0774 97a 0.8456 11.91
85a -5.8772 97a 0.8456 6.02
88a -5.3918 96a 0.7362 2.04
88a -5.3918 97a 0.8456 1.38
89a -4.7056 101a 1.1999 4.36
89a -4.7056 102a 1.2422 3.5
89a -4.7056 103a 1.3015 2.53
89a -4.7056 104a 1.3173 7.52
89a -4.7056 105a 1.4191 10.59

64 singlet∆E (eV): 5.52Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.1450 97a 0.8456 4.92
84a -6.0774 93a 0.3118 2.57
84a -6.0774 95a 0.6213 1.04
84a -6.0774 101a 1.1999 1.61
86a -5.7497 97a 0.8456 1.88
87a -5.6698 93a 0.3118 1.52
87a -5.6698 97a 0.8456 3.67
88a -5.3918 96a 0.7362 15.93
88a -5.3918 97a 0.8456 2.09
88a -5.3918 98a 1.0043 1.61

65 singlet∆E (eV): 5.53Osc. strength : 8.25E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.1450 96a 0.7362 1.44
83a -6.1450 97a 0.8456 28.79
83a -6.1450 98a 1.0043 6.78
83a -6.1450 101a 1.1999 3.49
84a -6.0774 98a 1.0043 1.98
84a -6.0774 99a 1.0177 1.32
84a -6.0774 101a 1.1999 5.72
85a -5.8772 98a 1.0043 1.5
85a -5.8772 101a 1.1999 2.67
88a -5.3918 96a 0.7362 3.01

66 singlet∆E (eV): 5.54Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.1450 93a 0.3118 1.63
87a -5.6698 93a 0.3118 4.79
87a -5.6698 97a 0.8456 2.33
88a -5.3918 96a 0.7362 29.96
88a -5.3918 97a 0.8456 14.19
88a -5.3918 98a 1.0043 2.4
88a -5.3918 99a 1.0177 2.38
88a -5.3918 104a 1.3173 1.29
91a -4.6566 101a 1.1999 2.21
91a -4.6566 107a 1.5366 5.42

67 singlet∆E (eV): 5.55Osc. strength : 3.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.1450 93a 0.3118 4.68
83a -6.1450 97a 0.8456 3.1
84a -6.0774 93a 0.3118 5.79
84a -6.0774 95a 0.6213 1.46
85a -5.8772 93a 0.3118 1.82
85a -5.8772 101a 1.1999 1.8
86a -5.7497 97a 0.8456 4.58
87a -5.6698 95a 0.6213 1.13
87a -5.6698 96a 0.7362 1.43
87a -5.6698 97a 0.8456 6.38

68 singlet∆E (eV): 5.55Osc. strength : 5.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.1450 93a 0.3118 1.08
83a -6.1450 101a 1.1999 1.26
84a -6.0774 97a 0.8456 1.02
85a -5.8772 97a 0.8456 1.01
89a -4.7056 98a 1.0043 1.53
89a -4.7056 99a 1.0177 1.36
89a -4.7056 101a 1.1999 1.08
89a -4.7056 102a 1.2422 6.24
89a -4.7056 104a 1.3173 3.4
89a -4.7056 105a 1.4191 2.23

69 singlet∆E (eV): 5.56Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.0774 93a 0.3118 3.37
87a -5.6698 97a 0.8456 1.4
89a -4.7056 104a 1.3173 13.85
89a -4.7056 105a 1.4191 8.73
89a -4.7056 106a 1.4958 6.7
89a -4.7056 107a 1.5366 14.67
90a -4.6995 99a 1.0177 1.32
90a -4.6995 102a 1.2422 9.38
90a -4.6995 105a 1.4191 5.71
90a -4.6995 106a 1.4958 3.58

70 singlet∆E (eV): 5.58Osc. strength : 3.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.1450 97a 0.8456 1.63
89a -4.7056 102a 1.2422 3.09
89a -4.7056 103a 1.3015 1.29
89a -4.7056 104a 1.3173 2.22
89a -4.7056 106a 1.4958 9.9
89a -4.7056 107a 1.5366 6.98
90a -4.6995 102a 1.2422 8.21
90a -4.6995 103a 1.3015 3.08
90a -4.6995 104a 1.3173 18.29
90a -4.6995 105a 1.4191 3.46

71 singlet∆E (eV): 5.59Osc. strength : 6.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.1450 93a 0.3118 3.78
83a -6.1450 94a 0.5939 5.11
83a -6.1450 97a 0.8456 1.43
84a -6.0774 93a 0.3118 24.91
84a -6.0774 95a 0.6213 1.48
84a -6.0774 97a 0.8456 1.88
85a -5.8772 93a 0.3118 4.26
87a -5.6698 94a 0.5939 4.53
87a -5.6698 95a 0.6213 4.07
87a -5.6698 97a 0.8456 4.57

72 singlet∆E (eV): 5.62Osc. strength : 7.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -5.6698 94a 0.5939 42.29
87a -5.6698 96a 0.7362 9.04
88a -5.3918 94a 0.5939 2.24
88a -5.3918 98a 1.0043 3.01
88a -5.3918 101a 1.1999 1.13
88a -5.3918 102a 1.2422 1.34
88a -5.3918 105a 1.4191 1.04
91a -4.6566 106a 1.4958 1.29
91a -4.6566 109a 1.8782 1.78
92a -4.3234 109a 1.8782 6.94

73 singlet∆E (eV): 5.63Osc. strength : 4.41E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.0774 93a 0.3118 2.42
86a -5.7497 94a 0.5939 1.55
87a -5.6698 94a 0.5939 11.44
88a -5.3918 96a 0.7362 1.68
88a -5.3918 98a 1.0043 1.59
89a -4.7056 102a 1.2422 1.09
89a -4.7056 103a 1.3015 1.58
89a -4.7056 105a 1.4191 2.07
89a -4.7056 107a 1.5366 2.54
89a -4.7056 110a 1.9222 1.37

74 singlet∆E (eV): 5.63Osc. strength : 2.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.1450 93a 0.3118 1.98
87a -5.6698 94a 0.5939 5.83
88a -5.3918 96a 0.7362 1.01
88a -5.3918 99a 1.0177 4.99
89a -4.7056 103a 1.3015 1.06
89a -4.7056 105a 1.4191 4.5
89a -4.7056 107a 1.5366 2.94
89a -4.7056 110a 1.9222 1.24
90a -4.6995 100a 1.0399 1.65
90a -4.6995 102a 1.2422 1.23

75 singlet∆E (eV): 5.64Osc. strength : 1.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.1450 93a 0.3118 1.73
87a -5.6698 95a 0.6213 4.78
89a -4.7056 99a 1.0177 1.9
89a -4.7056 102a 1.2422 5.4
89a -4.7056 103a 1.3015 2.54
89a -4.7056 105a 1.4191 10.45
89a -4.7056 106a 1.4958 21.14
89a -4.7056 107a 1.5366 5.06
89a -4.7056 108a 1.8016 5.33
89a -4.7056 110a 1.9222 1.62

76 singlet∆E (eV): 5.64Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.0774 93a 0.3118 3.13
86a -5.7497 95a 0.6213 1.2
87a -5.6698 96a 0.7362 3.94
88a -5.3918 96a 0.7362 1.42
88a -5.3918 98a 1.0043 2.7
88a -5.3918 100a 1.0399 2.73
89a -4.7056 105a 1.4191 1.09
89a -4.7056 107a 1.5366 1.12
91a -4.6566 102a 1.2422 1.5
91a -4.6566 106a 1.4958 2.84

77 singlet∆E (eV): 5.66Osc. strength : 4.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.1450 93a 0.3118 10.82
83a -6.1450 94a 0.5939 3
84a -6.0774 93a 0.3118 2.13
84a -6.0774 94a 0.5939 1.63
86a -5.7497 94a 0.5939 4.54
87a -5.6698 94a 0.5939 2.22
87a -5.6698 95a 0.6213 42.07
88a -5.3918 98a 1.0043 3.43
88a -5.3918 99a 1.0177 6.36
88a -5.3918 101a 1.1999 1.06

78 singlet∆E (eV): 5.66Osc. strength : 1.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.1450 93a 0.3118 24.08
83a -6.1450 94a 0.5939 1.31
83a -6.1450 95a 0.6213 1.41
83a -6.1450 97a 0.8456 1.15
84a -6.0774 93a 0.3118 7.32
84a -6.0774 94a 0.5939 1.27
84a -6.0774 95a 0.6213 2.56
85a -5.8772 94a 0.5939 5.88
85a -5.8772 95a 0.6213 2.31
87a -5.6698 95a 0.6213 10.04

79 singlet∆E (eV): 5.69Osc. strength : 6.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.0774 93a 0.3118 1.7
85a -5.8772 97a 0.8456 1.21
85a -5.8772 99a 1.0177 1.03
86a -5.7497 93a 0.3118 1.22
86a -5.7497 94a 0.5939 12.23
86a -5.7497 95a 0.6213 14.53
86a -5.7497 96a 0.7362 10.78
86a -5.7497 97a 0.8456 2.73
86a -5.7497 102a 1.2422 1.25
86a -5.7497 103a 1.3015 1.08

80 singlet∆E (eV): 5.70Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.1450 93a 0.3118 1.25
84a -6.0774 93a 0.3118 3.59
85a -5.8772 97a 0.8456 2.87
86a -5.7497 94a 0.5939 1.28
86a -5.7497 97a 0.8456 5.37
87a -5.6698 95a 0.6213 1.01
87a -5.6698 96a 0.7362 6.96
87a -5.6698 97a 0.8456 2.48
87a -5.6698 98a 1.0043 2.75
87a -5.6698 99a 1.0177 3.03

81 singlet∆E (eV): 5.72Osc. strength : 4.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.1450 93a 0.3118 2.58
83a -6.1450 94a 0.5939 1.19
84a -6.0774 93a 0.3118 8.61
85a -5.8772 97a 0.8456 2.36
86a -5.7497 94a 0.5939 3.95
86a -5.7497 95a 0.6213 3.18
86a -5.7497 96a 0.7362 20.01
86a -5.7497 104a 1.3173 1.18
87a -5.6698 95a 0.6213 1.9
87a -5.6698 99a 1.0177 4.71

82 singlet∆E (eV): 5.72Osc. strength : 8.86E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.0774 93a 0.3118 1.8
85a -5.8772 93a 0.3118 2.22
85a -5.8772 95a 0.6213 1.34
86a -5.7497 94a 0.5939 4.81
86a -5.7497 95a 0.6213 22.75
86a -5.7497 97a 0.8456 4.5
87a -5.6698 95a 0.6213 2.54
87a -5.6698 96a 0.7362 23.26
88a -5.3918 104a 1.3173 1.29
91a -4.6566 106a 1.4958 1.3

83 singlet∆E (eV): 5.74Osc. strength : 1.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -5.8772 94a 0.5939 1.38
86a -5.7497 93a 0.3118 3.1
86a -5.7497 95a 0.6213 11.84
86a -5.7497 96a 0.7362 13.76
86a -5.7497 97a 0.8456 1.84
87a -5.6698 94a 0.5939 3.18
87a -5.6698 95a 0.6213 1.43
87a -5.6698 97a 0.8456 13.43
88a -5.3918 98a 1.0043 5.2
88a -5.3918 99a 1.0177 3.14

84 singlet∆E (eV): 5.76Osc. strength : 1.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.0774 93a 0.3118 1.92
85a -5.8772 97a 0.8456 3.14
86a -5.7497 94a 0.5939 12.59
86a -5.7497 96a 0.7362 7.81
86a -5.7497 97a 0.8456 8.65
86a -5.7497 99a 1.0177 2.35
87a -5.6698 94a 0.5939 2.76
87a -5.6698 97a 0.8456 13
87a -5.6698 99a 1.0177 2.31
88a -5.3918 100a 1.0399 14.68

85 singlet∆E (eV): 5.78Osc. strength : 3.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.0774 93a 0.3118 2.31
85a -5.8772 93a 0.3118 8.17
86a -5.7497 94a 0.5939 17.56
87a -5.6698 94a 0.5939 1.61
87a -5.6698 96a 0.7362 7.2
87a -5.6698 98a 1.0043 1
87a -5.6698 99a 1.0177 6.32
88a -5.3918 98a 1.0043 5.64
88a -5.3918 106a 1.4958 2.65
91a -4.6566 105a 1.4191 3.02

86 singlet∆E (eV): 5.78Osc. strength : 6.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.1450 93a 0.3118 1.03
84a -6.0774 93a 0.3118 2.02
85a -5.8772 93a 0.3118 5.45
85a -5.8772 95a 0.6213 1.53
86a -5.7497 94a 0.5939 1.56
86a -5.7497 95a 0.6213 6.55
86a -5.7497 97a 0.8456 1.69
87a -5.6698 96a 0.7362 5.72
87a -5.6698 97a 0.8456 3.76
87a -5.6698 99a 1.0177 1.21

87 singlet∆E (eV): 5.79Osc. strength : 2.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -5.8772 93a 0.3118 2.75
85a -5.8772 94a 0.5939 1.91
85a -5.8772 96a 0.7362 1.71
86a -5.7497 94a 0.5939 1.8
86a -5.7497 96a 0.7362 1.18
86a -5.7497 97a 0.8456 4.81
87a -5.6698 96a 0.7362 2.95
87a -5.6698 98a 1.0043 1.67
88a -5.3918 98a 1.0043 1.07
88a -5.3918 99a 1.0177 2.26

88 singlet∆E (eV): 5.81Osc. strength : 3.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.1450 93a 0.3118 3.96
85a -5.8772 94a 0.5939 3.87
85a -5.8772 96a 0.7362 1.01
86a -5.7497 93a 0.3118 1.41
86a -5.7497 95a 0.6213 6.67
86a -5.7497 97a 0.8456 9.23
86a -5.7497 99a 1.0177 2.24
87a -5.6698 97a 0.8456 6.92
88a -5.3918 98a 1.0043 2.55
88a -5.3918 99a 1.0177 7.21

89 singlet∆E (eV): 5.83Osc. strength : 4.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -5.8772 93a 0.3118 2.17
85a -5.8772 94a 0.5939 22.43
85a -5.8772 95a 0.6213 2.95
85a -5.8772 96a 0.7362 5.33
86a -5.7497 93a 0.3118 1.24
86a -5.7497 96a 0.7362 2.72
86a -5.7497 97a 0.8456 1.89
86a -5.7497 99a 1.0177 1.55
86a -5.7497 100a 1.0399 2.01
87a -5.6698 94a 0.5939 3.21

90 singlet∆E (eV): 5.84Osc. strength : 8.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.1450 99a 1.0177 1.35
83a -6.1450 102a 1.2422 1.28
83a -6.1450 104a 1.3173 1.06
84a -6.0774 104a 1.3173 1.29
85a -5.8772 95a 0.6213 5.09
85a -5.8772 99a 1.0177 1.69
85a -5.8772 102a 1.2422 1.06
85a -5.8772 104a 1.3173 1.41
86a -5.7497 96a 0.7362 1.38
86a -5.7497 99a 1.0177 1.3

91 singlet∆E (eV): 5.85Osc. strength : 2.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.1450 102a 1.2422 3.43
83a -6.1450 106a 1.4958 2.36
83a -6.1450 107a 1.5366 1.27
84a -6.0774 98a 1.0043 1.39
84a -6.0774 99a 1.0177 7.42
84a -6.0774 100a 1.0399 1.01
84a -6.0774 104a 1.3173 6.81
84a -6.0774 106a 1.4958 1.89
85a -5.8772 94a 0.5939 8.62
85a -5.8772 99a 1.0177 8

92 singlet∆E (eV): 5.86Osc. strength : 3.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 93a 0.3118 2.76
82a -6.3707 93a 0.3118 6.77
83a -6.1450 93a 0.3118 2.92
83a -6.1450 94a 0.5939 1.17
84a -6.0774 93a 0.3118 1.27
84a -6.0774 96a 0.7362 1.77
84a -6.0774 104a 1.3173 1.31
85a -5.8772 94a 0.5939 11.93
85a -5.8772 95a 0.6213 4.09
85a -5.8772 96a 0.7362 5.73

93 singlet∆E (eV): 5.86Osc. strength : 2.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.1450 99a 1.0177 2.18
83a -6.1450 102a 1.2422 3.16
83a -6.1450 104a 1.3173 2.99
83a -6.1450 106a 1.4958 1.21
83a -6.1450 107a 1.5366 1.31
84a -6.0774 99a 1.0177 2.74
84a -6.0774 104a 1.3173 3.18
85a -5.8772 94a 0.5939 3.29
85a -5.8772 95a 0.6213 4.61
85a -5.8772 99a 1.0177 1.92

94 singlet∆E (eV): 5.88Osc. strength : 8.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 93a 0.3118 3.37
81a -6.3837 96a 0.7362 1.22
82a -6.3707 93a 0.3118 10.37
83a -6.1450 94a 0.5939 1.48
83a -6.1450 98a 1.0043 1.04
83a -6.1450 99a 1.0177 6.07
83a -6.1450 104a 1.3173 6.75
84a -6.0774 94a 0.5939 2.29
84a -6.0774 95a 0.6213 1.94
84a -6.0774 102a 1.2422 4.48

95 singlet∆E (eV): 5.89Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 96a 0.7362 1.38
82a -6.3707 93a 0.3118 10.74
83a -6.1450 94a 0.5939 1.14
85a -5.8772 95a 0.6213 11.2
85a -5.8772 96a 0.7362 5.82
86a -5.7497 96a 0.7362 4.63
86a -5.7497 100a 1.0399 1.42
87a -5.6698 96a 0.7362 2.78
88a -5.3918 98a 1.0043 1.25
88a -5.3918 100a 1.0399 3.53

96 singlet∆E (eV): 5.89Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 93a 0.3118 2.43
84a -6.0774 99a 1.0177 2.3
84a -6.0774 104a 1.3173 1.86
85a -5.8772 94a 0.5939 3.16
85a -5.8772 95a 0.6213 8.64
85a -5.8772 96a 0.7362 7.13
86a -5.7497 95a 0.6213 1.45
86a -5.7497 100a 1.0399 1.98
88a -5.3918 101a 1.1999 1.23
89a -4.7056 106a 1.4958 5.37

97 singlet∆E (eV): 5.89Osc. strength : 2.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 93a 0.3118 1.11
85a -5.8772 95a 0.6213 2.68
85a -5.8772 96a 0.7362 6.69
86a -5.7497 96a 0.7362 2.52
86a -5.7497 99a 1.0177 2.02
87a -5.6698 96a 0.7362 2.52
87a -5.6698 98a 1.0043 2.08
87a -5.6698 99a 1.0177 1.27
88a -5.3918 98a 1.0043 1.67
88a -5.3918 99a 1.0177 1.68

98 singlet∆E (eV): 5.89Osc. strength : 2.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 93a 0.3118 2.3
83a -6.1450 99a 1.0177 2.7
83a -6.1450 104a 1.3173 2.5
84a -6.0774 99a 1.0177 1.03
84a -6.0774 102a 1.2422 1.86
84a -6.0774 106a 1.4958 1.41
85a -5.8772 95a 0.6213 4.1
85a -5.8772 96a 0.7362 9.12
85a -5.8772 102a 1.2422 1.61
86a -5.7497 96a 0.7362 5.65

99 singlet∆E (eV): 5.91Osc. strength : 2.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.3707 93a 0.3118 16.64
83a -6.1450 99a 1.0177 2.34
83a -6.1450 104a 1.3173 3.48
84a -6.0774 95a 0.6213 3.5
84a -6.0774 96a 0.7362 1.27
84a -6.0774 102a 1.2422 1.15
85a -5.8772 95a 0.6213 6.08
85a -5.8772 96a 0.7362 1.76
86a -5.7497 97a 0.8456 1.38
86a -5.7497 100a 1.0399 1.63

100 singlet∆E (eV): 5.91Osc. strength : 9.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 93a 0.3118 10.96
82a -6.3707 93a 0.3118 1.01
82a -6.3707 96a 0.7362 1.09
83a -6.1450 99a 1.0177 2.3
83a -6.1450 104a 1.3173 3.28
84a -6.0774 95a 0.6213 1.9
84a -6.0774 102a 1.2422 1.26
85a -5.8772 95a 0.6213 14.09
85a -5.8772 96a 0.7362 9.87
86a -5.7497 95a 0.6213 2.85

101 singlet∆E (eV): 5.93Osc. strength : 3.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 93a 0.3118 16.8
81a -6.3837 95a 0.6213 1.24
81a -6.3837 96a 0.7362 1.08
82a -6.3707 93a 0.3118 5.64
83a -6.1450 96a 0.7362 1
85a -5.8772 95a 0.6213 1.22
86a -5.7497 99a 1.0177 4.88
87a -5.6698 96a 0.7362 1.16
87a -5.6698 99a 1.0177 2.74
89a -4.7056 103a 1.3015 1.36

102 singlet∆E (eV): 5.94Osc. strength : 1.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 93a 0.3118 22.96
81a -6.3837 96a 0.7362 1.33
81a -6.3837 97a 0.8456 1.31
82a -6.3707 93a 0.3118 10.3
82a -6.3707 96a 0.7362 1.37
82a -6.3707 97a 0.8456 1.77
85a -5.8772 94a 0.5939 1.01
85a -5.8772 96a 0.7362 5.61
86a -5.7497 95a 0.6213 1.06
87a -5.6698 95a 0.6213 1.1

103 singlet∆E (eV): 5.95Osc. strength : 2.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 97a 0.8456 2.71
82a -6.3707 104a 1.3173 1.55
85a -5.8772 95a 0.6213 2.42
86a -5.7497 97a 0.8456 1
86a -5.7497 98a 1.0043 1.63
86a -5.7497 99a 1.0177 6.35
87a -5.6698 98a 1.0043 1.96
87a -5.6698 99a 1.0177 1.77
87a -5.6698 100a 1.0399 2.07
87a -5.6698 104a 1.3173 1.31

104 singlet∆E (eV): 5.95Osc. strength : 3.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 93a 0.3118 4.36
81a -6.3837 97a 0.8456 1.42
86a -5.7497 97a 0.8456 4.59
87a -5.6698 99a 1.0177 8.42
88a -5.3918 98a 1.0043 1.3
88a -5.3918 101a 1.1999 12.61
88a -5.3918 102a 1.2422 22.91
91a -4.6566 107a 1.5366 1.06
91a -4.6566 108a 1.8016 3.36
91a -4.6566 109a 1.8782 3.08

105 singlet∆E (eV): 5.96Osc. strength : 4.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.3918 102a 1.2422 1.03
89a -4.7056 108a 1.8016 9.25
89a -4.7056 109a 1.8782 2.08
89a -4.7056 113a 2.1262 2.6
89a -4.7056 117a 2.5683 1.66
90a -4.6995 101a 1.1999 2.17
90a -4.6995 103a 1.3015 3.76
90a -4.6995 106a 1.4958 4.63
90a -4.6995 107a 1.5366 2.4
90a -4.6995 108a 1.8016 29.54

106 singlet∆E (eV): 5.96Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 97a 0.8456 5.01
81a -6.3837 99a 1.0177 2.66
81a -6.3837 101a 1.1999 1.01
81a -6.3837 102a 1.2422 1.36
81a -6.3837 104a 1.3173 5.9
82a -6.3707 93a 0.3118 3.33
82a -6.3707 96a 0.7362 1.07
82a -6.3707 97a 0.8456 8.63
82a -6.3707 98a 1.0043 1.64
82a -6.3707 99a 1.0177 1.34

107 singlet∆E (eV): 5.97Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 97a 0.8456 2.7
82a -6.3707 104a 1.3173 1.95
85a -5.8772 95a 0.6213 2.68
86a -5.7497 97a 0.8456 2.09
86a -5.7497 98a 1.0043 1.81
86a -5.7497 99a 1.0177 4.82
86a -5.7497 100a 1.0399 1.57
86a -5.7497 104a 1.3173 1.05
88a -5.3918 103a 1.3015 2.94
88a -5.3918 104a 1.3173 1.32

108 singlet∆E (eV): 5.99Osc. strength : 2.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.3707 99a 1.0177 2.62
82a -6.3707 104a 1.3173 3.44
84a -6.0774 97a 0.8456 1.12
84a -6.0774 102a 1.2422 2.2
85a -5.8772 97a 0.8456 1.45
86a -5.7497 96a 0.7362 1.1
86a -5.7497 98a 1.0043 2.21
86a -5.7497 99a 1.0177 9.32
86a -5.7497 104a 1.3173 1.41
87a -5.6698 99a 1.0177 2.71

109 singlet∆E (eV): 6.01Osc. strength : 1.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 97a 0.8456 6.01
81a -6.3837 98a 1.0043 1.24
81a -6.3837 99a 1.0177 1.52
81a -6.3837 100a 1.0399 1.36
81a -6.3837 101a 1.1999 1.29
81a -6.3837 104a 1.3173 4.6
81a -6.3837 106a 1.4958 1.19
82a -6.3707 97a 0.8456 3.82
82a -6.3707 101a 1.1999 1.38
82a -6.3707 106a 1.4958 1.42

110 singlet∆E (eV): 6.02Osc. strength : 5.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -5.6698 98a 1.0043 2.4
87a -5.6698 99a 1.0177 2.5
87a -5.6698 102a 1.2422 1.08
88a -5.3918 104a 1.3173 4.09
89a -4.7056 107a 1.5366 2.22
89a -4.7056 108a 1.8016 1.64
89a -4.7056 109a 1.8782 4.29
89a -4.7056 110a 1.9222 4.33
89a -4.7056 111a 2.0371 1.34
89a -4.7056 113a 2.1262 1.31

111 singlet∆E (eV): 6.02Osc. strength : 2.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.0774 94a 0.5939 1.91
84a -6.0774 96a 0.7362 2.34
85a -5.8772 99a 1.0177 1.93
87a -5.6698 98a 1.0043 5.66
87a -5.6698 99a 1.0177 3.77
88a -5.3918 101a 1.1999 2.22
88a -5.3918 104a 1.3173 3.52
89a -4.7056 110a 1.9222 1.11
89a -4.7056 111a 2.0371 1.12
90a -4.6995 106a 1.4958 1.5

112 singlet∆E (eV): 6.03Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.1450 93a 0.3118 1.49
84a -6.0774 94a 0.5939 1.27
86a -5.7497 97a 0.8456 3.66
88a -5.3918 102a 1.2422 1.44
88a -5.3918 103a 1.3015 2.43
89a -4.7056 106a 1.4958 1.26
89a -4.7056 108a 1.8016 2.09
89a -4.7056 109a 1.8782 1.31
89a -4.7056 111a 2.0371 2.05
89a -4.7056 112a 2.0658 2.65

113 singlet∆E (eV): 6.03Osc. strength : 2.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 104a 1.3173 1.33
83a -6.1450 93a 0.3118 2.1
83a -6.1450 94a 0.5939 1.69
83a -6.1450 102a 1.2422 1.02
84a -6.0774 94a 0.5939 11.89
84a -6.0774 96a 0.7362 3.9
85a -5.8772 97a 0.8456 1.5
85a -5.8772 99a 1.0177 5.3
86a -5.7497 102a 1.2422 3.05
87a -5.6698 98a 1.0043 2.11

114 singlet∆E (eV): 6.04Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 97a 0.8456 1.34
82a -6.3707 104a 1.3173 1.58
84a -6.0774 94a 0.5939 3.83
84a -6.0774 96a 0.7362 2.48
85a -5.8772 97a 0.8456 1.89
86a -5.7497 97a 0.8456 2.85
86a -5.7497 98a 1.0043 2.12
86a -5.7497 99a 1.0177 1.61
86a -5.7497 102a 1.2422 1.7
87a -5.6698 98a 1.0043 9.42

115 singlet∆E (eV): 6.06Osc. strength : 1.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.0774 94a 0.5939 2.8
84a -6.0774 95a 0.6213 2.13
84a -6.0774 96a 0.7362 2
85a -5.8772 99a 1.0177 1.12
88a -5.3918 104a 1.3173 1.24
88a -5.3918 105a 1.4191 3.66
89a -4.7056 110a 1.9222 1.66
89a -4.7056 111a 2.0371 5.4
89a -4.7056 112a 2.0658 2.26
89a -4.7056 113a 2.1262 1.37

116 singlet∆E (eV): 6.07Osc. strength : 4.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.3707 93a 0.3118 1.45
83a -6.1450 93a 0.3118 2.4
83a -6.1450 94a 0.5939 5.17
83a -6.1450 97a 0.8456 1.1
83a -6.1450 98a 1.0043 1.27
84a -6.0774 93a 0.3118 4.44
84a -6.0774 94a 0.5939 12.55
84a -6.0774 95a 0.6213 12.43
84a -6.0774 96a 0.7362 3.88
85a -5.8772 96a 0.7362 2.43

117 singlet∆E (eV): 6.07Osc. strength : 3.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 93a 0.3118 1.01
84a -6.0774 95a 0.6213 5.66
87a -5.6698 98a 1.0043 1.58
87a -5.6698 100a 1.0399 1.26
88a -5.3918 103a 1.3015 1.17
88a -5.3918 104a 1.3173 1.49
89a -4.7056 105a 1.4191 1.24
89a -4.7056 108a 1.8016 2.06
89a -4.7056 112a 2.0658 6.27
90a -4.6995 105a 1.4191 4.51

118 singlet∆E (eV): 6.08Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 93a 0.3118 1.28
83a -6.1450 93a 0.3118 3.4
83a -6.1450 94a 0.5939 1.14
84a -6.0774 94a 0.5939 10.94
86a -5.7497 98a 1.0043 1.25
87a -5.6698 100a 1.0399 20.48
88a -5.3918 103a 1.3015 13.94
89a -4.7056 112a 2.0658 2.06
90a -4.6995 112a 2.0658 3.58
91a -4.6566 109a 1.8782 4.2

119 singlet∆E (eV): 6.09Osc. strength : 3.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 93a 0.3118 1.55
82a -6.3707 93a 0.3118 4.6
83a -6.1450 93a 0.3118 3.3
83a -6.1450 94a 0.5939 1.26
83a -6.1450 95a 0.6213 1.82
83a -6.1450 100a 1.0399 1.1
84a -6.0774 93a 0.3118 2.88
84a -6.0774 94a 0.5939 6
84a -6.0774 95a 0.6213 25.84
85a -5.8772 97a 0.8456 1.48

120 singlet∆E (eV): 6.09Osc. strength : 8.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 99a 1.0177 1.45
82a -6.3707 97a 0.8456 2.22
82a -6.3707 98a 1.0043 2.28
82a -6.3707 99a 1.0177 3.05
82a -6.3707 104a 1.3173 2.6
84a -6.0774 94a 0.5939 1.4
84a -6.0774 97a 0.8456 2.46
84a -6.0774 98a 1.0043 1.55
84a -6.0774 99a 1.0177 1.02
85a -5.8772 97a 0.8456 2.54

121 singlet∆E (eV): 6.11Osc. strength : 8.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.3707 99a 1.0177 1.44
83a -6.1450 93a 0.3118 3.99
83a -6.1450 94a 0.5939 12.1
84a -6.0774 95a 0.6213 4.74
84a -6.0774 97a 0.8456 2.15
86a -5.7497 100a 1.0399 1.29
88a -5.3918 103a 1.3015 1.71
88a -5.3918 104a 1.3173 3.15
89a -4.7056 106a 1.4958 2.06
89a -4.7056 107a 1.5366 1.85

122 singlet∆E (eV): 6.12Osc. strength : 2.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.3707 93a 0.3118 2.33
82a -6.3707 98a 1.0043 1.12
83a -6.1450 93a 0.3118 3.56
83a -6.1450 94a 0.5939 30.42
84a -6.0774 93a 0.3118 1.23
84a -6.0774 94a 0.5939 3.27
84a -6.0774 95a 0.6213 1.09
84a -6.0774 96a 0.7362 1.5
85a -5.8772 96a 0.7362 1.66
85a -5.8772 97a 0.8456 8.22

123 singlet∆E (eV): 6.12Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.3707 98a 1.0043 1.13
82a -6.3707 99a 1.0177 2.16
84a -6.0774 97a 0.8456 1.7
85a -5.8772 97a 0.8456 1.12
87a -5.6698 98a 1.0043 1.55
87a -5.6698 99a 1.0177 2.74
87a -5.6698 101a 1.1999 2.24
88a -5.3918 101a 1.1999 3.56
88a -5.3918 103a 1.3015 2.34
88a -5.3918 104a 1.3173 5.76

124 singlet∆E (eV): 6.13Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 97a 0.8456 2.75
82a -6.3707 97a 0.8456 4.06
82a -6.3707 98a 1.0043 1.12
82a -6.3707 99a 1.0177 1.53
82a -6.3707 101a 1.1999 1.02
83a -6.1450 94a 0.5939 4.3
84a -6.0774 94a 0.5939 12.42
84a -6.0774 98a 1.0043 3.53
84a -6.0774 99a 1.0177 2.6
84a -6.0774 101a 1.1999 1.38

125 singlet∆E (eV): 6.14Osc. strength : 5.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 96a 0.7362 1.02
81a -6.3837 98a 1.0043 2.49
81a -6.3837 99a 1.0177 3.02
81a -6.3837 101a 1.1999 1.62
82a -6.3707 97a 0.8456 10.41
82a -6.3707 98a 1.0043 1.32
83a -6.1450 101a 1.1999 1.01
84a -6.0774 94a 0.5939 1.15
84a -6.0774 96a 0.7362 1.29
85a -5.8772 96a 0.7362 1.26

126 singlet∆E (eV): 6.15Osc. strength : 8.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 97a 0.8456 3.64
82a -6.3707 93a 0.3118 1.08
82a -6.3707 99a 1.0177 1
83a -6.1450 95a 0.6213 2.44
84a -6.0774 95a 0.6213 2
86a -5.7497 99a 1.0177 2.13
86a -5.7497 102a 1.2422 1.89
87a -5.6698 98a 1.0043 1.75
87a -5.6698 100a 1.0399 6.07
87a -5.6698 102a 1.2422 6.37

127 singlet∆E (eV): 6.15Osc. strength : 2.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 97a 0.8456 5.48
81a -6.3837 99a 1.0177 4.56
82a -6.3707 96a 0.7362 1.46
82a -6.3707 97a 0.8456 3.72
82a -6.3707 99a 1.0177 1.16
84a -6.0774 96a 0.7362 1.52
84a -6.0774 97a 0.8456 1.78
85a -5.8772 96a 0.7362 1.52
86a -5.7497 99a 1.0177 2.79
86a -5.7497 100a 1.0399 5.15

128 singlet∆E (eV): 6.16Osc. strength : 6.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.1450 95a 0.6213 4.12
83a -6.1450 96a 0.7362 2.23
85a -5.8772 100a 1.0399 1.67
86a -5.7497 98a 1.0043 3.03
86a -5.7497 100a 1.0399 1.21
87a -5.6698 98a 1.0043 3.74
87a -5.6698 99a 1.0177 8.76
87a -5.6698 100a 1.0399 10.74
87a -5.6698 101a 1.1999 3.68
88a -5.3918 102a 1.2422 6.67

129 singlet∆E (eV): 6.17Osc. strength : 1.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 97a 0.8456 1.2
83a -6.1450 95a 0.6213 6.6
83a -6.1450 96a 0.7362 1.76
84a -6.0774 94a 0.5939 2.38
84a -6.0774 97a 0.8456 1.4
85a -5.8772 95a 0.6213 1.16
85a -5.8772 97a 0.8456 5.58
85a -5.8772 99a 1.0177 1.37
85a -5.8772 100a 1.0399 1.99
86a -5.7497 98a 1.0043 8.9

130 singlet∆E (eV): 6.17Osc. strength : 3.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 97a 0.8456 4.78
81a -6.3837 99a 1.0177 1.31
82a -6.3707 97a 0.8456 1.2
82a -6.3707 99a 1.0177 1.1
83a -6.1450 95a 0.6213 1.32
85a -5.8772 96a 0.7362 1.21
86a -5.7497 98a 1.0043 4.53
86a -5.7497 99a 1.0177 1.69
86a -5.7497 100a 1.0399 4.81
86a -5.7497 101a 1.1999 1.98

131 singlet∆E (eV): 6.18Osc. strength : 7.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 97a 0.8456 2.49
82a -6.3707 97a 0.8456 2.39
84a -6.0774 94a 0.5939 1.87
84a -6.0774 95a 0.6213 1.12
85a -5.8772 96a 0.7362 3.05
85a -5.8772 97a 0.8456 1.73
86a -5.7497 98a 1.0043 23.64
86a -5.7497 99a 1.0177 5.35
86a -5.7497 101a 1.1999 6.49
88a -5.3918 101a 1.1999 1.01

132 singlet∆E (eV): 6.18Osc. strength : 1.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.1450 95a 0.6213 15.89
84a -6.0774 95a 0.6213 2.76
84a -6.0774 100a 1.0399 1.52
86a -5.7497 100a 1.0399 4.38
87a -5.6698 98a 1.0043 1.56
87a -5.6698 100a 1.0399 2.68
88a -5.3918 102a 1.2422 1.12
88a -5.3918 103a 1.3015 1.02
89a -4.7056 109a 1.8782 8.05
89a -4.7056 113a 2.1262 2.59

133 singlet∆E (eV): 6.19Osc. strength : 7.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 97a 0.8456 2.76
84a -6.0774 96a 0.7362 1.16
86a -5.7497 100a 1.0399 7.08
86a -5.7497 101a 1.1999 1.71
87a -5.6698 98a 1.0043 2.5
87a -5.6698 100a 1.0399 1.09
87a -5.6698 101a 1.1999 10.69
87a -5.6698 102a 1.2422 1.76
88a -5.3918 102a 1.2422 2.52
88a -5.3918 104a 1.3173 6.33

134 singlet∆E (eV): 6.20Osc. strength : 4.03E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.1450 95a 0.6213 31.57
83a -6.1450 96a 0.7362 1.67
83a -6.1450 97a 0.8456 1.36
84a -6.0774 95a 0.6213 5.59
84a -6.0774 100a 1.0399 1.76
86a -5.7497 99a 1.0177 1.25
87a -5.6698 100a 1.0399 1.82
88a -5.3918 106a 1.4958 1.08
89a -4.7056 109a 1.8782 2.82
89a -4.7056 113a 2.1262 1.66

135 singlet∆E (eV): 6.21Osc. strength : 3.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.1450 95a 0.6213 1.4
83a -6.1450 96a 0.7362 4.52
84a -6.0774 96a 0.7362 7.16
84a -6.0774 99a 1.0177 1.86
85a -5.8772 97a 0.8456 1.03
85a -5.8772 99a 1.0177 1.72
86a -5.7497 99a 1.0177 3.23
86a -5.7497 100a 1.0399 1.65
86a -5.7497 102a 1.2422 3.5
86a -5.7497 103a 1.3015 1.05

136 singlet∆E (eV): 6.21Osc. strength : 6.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.1450 95a 0.6213 5.33
83a -6.1450 96a 0.7362 6.33
84a -6.0774 95a 0.6213 1.24
84a -6.0774 96a 0.7362 9.74
84a -6.0774 99a 1.0177 1.36
85a -5.8772 98a 1.0043 4.99
85a -5.8772 100a 1.0399 3.24
85a -5.8772 101a 1.1999 1.69
85a -5.8772 102a 1.2422 1.13
86a -5.7497 99a 1.0177 1.71

137 singlet∆E (eV): 6.22Osc. strength : 1.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 99a 1.0177 1.33
84a -6.0774 96a 0.7362 2.08
84a -6.0774 99a 1.0177 1.57
85a -5.8772 99a 1.0177 3.54
85a -5.8772 100a 1.0399 1.03
86a -5.7497 101a 1.1999 1.41
86a -5.7497 104a 1.3173 1.49
87a -5.6698 102a 1.2422 11.68
88a -5.3918 104a 1.3173 1.55
88a -5.3918 105a 1.4191 2.64

138 singlet∆E (eV): 6.23Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.1450 95a 0.6213 1.26
83a -6.1450 96a 0.7362 12.37
84a -6.0774 96a 0.7362 1.22
84a -6.0774 98a 1.0043 1.26
84a -6.0774 99a 1.0177 1.55
85a -5.8772 96a 0.7362 1.8
85a -5.8772 99a 1.0177 10.57
85a -5.8772 100a 1.0399 1.54
85a -5.8772 102a 1.2422 2.01
86a -5.7497 98a 1.0043 1.24

139 singlet∆E (eV): 6.24Osc. strength : 5.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.1450 96a 0.7362 3.36
84a -6.0774 96a 0.7362 1.04
85a -5.8772 98a 1.0043 5.65
85a -5.8772 99a 1.0177 1.25
85a -5.8772 101a 1.1999 1.3
86a -5.7497 98a 1.0043 3.55
87a -5.6698 98a 1.0043 1.51
87a -5.6698 101a 1.1999 22.75
87a -5.6698 102a 1.2422 1.41
88a -5.3918 103a 1.3015 2.11

140 singlet∆E (eV): 6.24Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 93a 0.3118 1.23
82a -6.3707 93a 0.3118 1.02
83a -6.1450 94a 0.5939 1.21
83a -6.1450 96a 0.7362 1.77
84a -6.0774 96a 0.7362 17.65
85a -5.8772 98a 1.0043 2.5
86a -5.7497 99a 1.0177 1.39
86a -5.7497 100a 1.0399 3.97
86a -5.7497 101a 1.1999 5.01
87a -5.6698 98a 1.0043 1.17

141 singlet∆E (eV): 6.25Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.0774 96a 0.7362 5.08
85a -5.8772 96a 0.7362 1.16
85a -5.8772 99a 1.0177 8.32
85a -5.8772 100a 1.0399 2.03
86a -5.7497 98a 1.0043 2.61
86a -5.7497 101a 1.1999 3.61
86a -5.7497 102a 1.2422 12.86
86a -5.7497 105a 1.4191 1.29
87a -5.6698 101a 1.1999 1.15
87a -5.6698 102a 1.2422 7.1

142 singlet∆E (eV): 6.26Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.1450 94a 0.5939 2.97
84a -6.0774 98a 1.0043 1.37
85a -5.8772 98a 1.0043 29.07
85a -5.8772 99a 1.0177 7.22
85a -5.8772 100a 1.0399 5.18
86a -5.7497 96a 0.7362 2.92
86a -5.7497 101a 1.1999 6.12
86a -5.7497 102a 1.2422 9.58
86a -5.7497 104a 1.3173 2.2
87a -5.6698 98a 1.0043 1.87

143 singlet∆E (eV): 6.27Osc. strength : 2.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.1450 96a 0.7362 8.85
85a -5.8772 97a 0.8456 3.66
85a -5.8772 100a 1.0399 1.31
86a -5.7497 99a 1.0177 2.26
86a -5.7497 100a 1.0399 3.05
86a -5.7497 102a 1.2422 6.83
86a -5.7497 103a 1.3015 3.01
86a -5.7497 104a 1.3173 1.03
87a -5.6698 98a 1.0043 1.93
87a -5.6698 101a 1.1999 3.42

144 singlet∆E (eV): 6.28Osc. strength : 1.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.7056 111a 2.0371 13.02
89a -4.7056 112a 2.0658 1.57
89a -4.7056 113a 2.1262 2.96
90a -4.6995 108a 1.8016 2.13
90a -4.6995 111a 2.0371 50.86
90a -4.6995 112a 2.0658 5.15
90a -4.6995 113a 2.1262 11.65

145 singlet∆E (eV): 6.29Osc. strength : 8.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.3707 94a 0.5939 4.97
83a -6.1450 94a 0.5939 1.01
83a -6.1450 96a 0.7362 2.36
84a -6.0774 96a 0.7362 1.09
84a -6.0774 97a 0.8456 2.2
85a -5.8772 97a 0.8456 7.96
85a -5.8772 98a 1.0043 2.38
85a -5.8772 100a 1.0399 3.95
85a -5.8772 102a 1.2422 1.35
86a -5.7497 98a 1.0043 3.04

146 singlet∆E (eV): 6.29Osc. strength : 8.14E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.7056 108a 1.8016 3.29
89a -4.7056 110a 1.9222 1.26
89a -4.7056 111a 2.0371 13.16
89a -4.7056 112a 2.0658 44.51
89a -4.7056 113a 2.1262 2.14
89a -4.7056 117a 2.5683 1.13
90a -4.6995 111a 2.0371 2.65
90a -4.6995 112a 2.0658 12.03
91a -4.6566 112a 2.0658 2.93
92a -4.3234 117a 2.5683 2.97

147 singlet∆E (eV): 6.30Osc. strength : 8.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.3707 94a 0.5939 5.3
82a -6.3707 96a 0.7362 1
83a -6.1450 96a 0.7362 3.33
86a -5.7497 98a 1.0043 1.66
86a -5.7497 100a 1.0399 1.25
86a -5.7497 101a 1.1999 3.93
86a -5.7497 104a 1.3173 3.35
87a -5.6698 103a 1.3015 2.49
87a -5.6698 104a 1.3173 2.38
88a -5.3918 105a 1.4191 2.95

148 singlet∆E (eV): 6.31Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 95a 0.6213 2.21
82a -6.3707 94a 0.5939 21.97
82a -6.3707 96a 0.7362 2.73
83a -6.1450 96a 0.7362 5.71
85a -5.8772 96a 0.7362 1.01
85a -5.8772 98a 1.0043 2.4
85a -5.8772 100a 1.0399 15.32
85a -5.8772 101a 1.1999 1.48
86a -5.7497 103a 1.3015 2.63
87a -5.6698 101a 1.1999 3.13

149 singlet∆E (eV): 6.32Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 94a 0.5939 26.71
81a -6.3837 95a 0.6213 1.24
81a -6.3837 96a 0.7362 1.62
82a -6.3707 94a 0.5939 2.31
82a -6.3707 95a 0.6213 1.68
82a -6.3707 97a 0.8456 1.27
84a -6.0774 98a 1.0043 1.67
85a -5.8772 99a 1.0177 1.92
86a -5.7497 98a 1.0043 1.15
86a -5.7497 101a 1.1999 1.93

150 singlet∆E (eV): 6.32Osc. strength : 4.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 94a 0.5939 15.1
81a -6.3837 96a 0.7362 4
82a -6.3707 94a 0.5939 6.23
84a -6.0774 98a 1.0043 1.05
85a -5.8772 100a 1.0399 5
85a -5.8772 102a 1.2422 2.44
86a -5.7497 102a 1.2422 2.31
86a -5.7497 105a 1.4191 2.73
87a -5.6698 103a 1.3015 11.55
87a -5.6698 105a 1.4191 4.23

151 singlet∆E (eV): 6.33Osc. strength : 2.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 94a 0.5939 9.81
81a -6.3837 95a 0.6213 6.86
81a -6.3837 96a 0.7362 4.98
82a -6.3707 94a 0.5939 17.64
82a -6.3707 95a 0.6213 8.23
82a -6.3707 96a 0.7362 2.31
83a -6.1450 96a 0.7362 2.98
84a -6.0774 96a 0.7362 1.18
85a -5.8772 100a 1.0399 6.38
85a -5.8772 102a 1.2422 1.09

152 singlet∆E (eV): 6.35Osc. strength : 3.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 95a 0.6213 6.12
82a -6.3707 95a 0.6213 9.79
83a -6.1450 96a 0.7362 3.66
83a -6.1450 100a 1.0399 1.33
84a -6.0774 100a 1.0399 1.77
85a -5.8772 97a 0.8456 1.18
85a -5.8772 99a 1.0177 3.65
85a -5.8772 100a 1.0399 6.46
85a -5.8772 101a 1.1999 3.35
85a -5.8772 102a 1.2422 4.61

153 singlet∆E (eV): 6.36Osc. strength : 3.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 93a 0.3118 1.5
81a -6.3837 94a 0.5939 1.17
81a -6.3837 95a 0.6213 2.07
82a -6.3707 94a 0.5939 1.56
82a -6.3707 95a 0.6213 20.48
82a -6.3707 97a 0.8456 1.27
85a -5.8772 95a 0.6213 1.09
85a -5.8772 99a 1.0177 1.01
85a -5.8772 100a 1.0399 5.17
86a -5.7497 100a 1.0399 1.77

154 singlet∆E (eV): 6.36Osc. strength : 2.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 94a 0.5939 2.77
81a -6.3837 95a 0.6213 5.21
82a -6.3707 95a 0.6213 25.6
83a -6.1450 100a 1.0399 1.24
84a -6.0774 100a 1.0399 4.76
85a -5.8772 100a 1.0399 2.22
87a -5.6698 102a 1.2422 1.17
87a -5.6698 105a 1.4191 9
88a -5.3918 106a 1.4958 1.4
89a -4.7056 113a 2.1262 2.1

155 singlet∆E (eV): 6.37Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 95a 0.6213 15.39
82a -6.3707 94a 0.5939 2.25
82a -6.3707 96a 0.7362 1.36
86a -5.7497 103a 1.3015 1.52
87a -5.6698 105a 1.4191 8.45
87a -5.6698 107a 1.5366 1.41
89a -4.7056 110a 1.9222 3.18
89a -4.7056 113a 2.1262 8.28
89a -4.7056 115a 2.3922 2.59
89a -4.7056 118a 2.6571 2.06

156 singlet∆E (eV): 6.38Osc. strength : 2.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 93a 0.3118 1.1
81a -6.3837 94a 0.5939 7.8
81a -6.3837 95a 0.6213 29.08
82a -6.3707 94a 0.5939 6.91
82a -6.3707 95a 0.6213 1.23
83a -6.1450 96a 0.7362 1.52
84a -6.0774 98a 1.0043 1.51
85a -5.8772 98a 1.0043 1
85a -5.8772 101a 1.1999 1.37
85a -5.8772 102a 1.2422 1.16

157 singlet∆E (eV): 6.38Osc. strength : 3.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 95a 0.6213 2.67
82a -6.3707 94a 0.5939 1.18
82a -6.3707 96a 0.7362 3.01
85a -5.8772 101a 1.1999 1.19
85a -5.8772 102a 1.2422 1.82
87a -5.6698 103a 1.3015 4.13
87a -5.6698 104a 1.3173 5.86
87a -5.6698 105a 1.4191 1.52
87a -5.6698 106a 1.4958 1.32
88a -5.3918 106a 1.4958 3.96

158 singlet∆E (eV): 6.39Osc. strength : 1.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 95a 0.6213 1.46
81a -6.3837 96a 0.7362 1.01
86a -5.7497 103a 1.3015 1.56
87a -5.6698 104a 1.3173 1.44
87a -5.6698 105a 1.4191 2.13
89a -4.7056 109a 1.8782 2.34
89a -4.7056 113a 2.1262 11.55
89a -4.7056 114a 2.3076 1.54
89a -4.7056 115a 2.3922 4.95
89a -4.7056 116a 2.4863 2.98

159 singlet∆E (eV): 6.40Osc. strength : 2.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.3707 96a 0.7362 2.32
85a -5.8772 94a 0.5939 1.1
85a -5.8772 101a 1.1999 7.02
85a -5.8772 102a 1.2422 11.77
85a -5.8772 103a 1.3015 2.43
85a -5.8772 104a 1.3173 1.76
86a -5.7497 97a 0.8456 1.14
86a -5.7497 102a 1.2422 5.6
86a -5.7497 104a 1.3173 1.21
86a -5.7497 105a 1.4191 3.28

160 singlet∆E (eV): 6.40Osc. strength : 2.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 93a 0.3118 1.18
81a -6.3837 94a 0.5939 1.08
81a -6.3837 95a 0.6213 3.28
82a -6.3707 96a 0.7362 5.2
85a -5.8772 101a 1.1999 3.07
86a -5.7497 101a 1.1999 1.07
86a -5.7497 102a 1.2422 1.28
87a -5.6698 103a 1.3015 2
87a -5.6698 104a 1.3173 1.48
88a -5.3918 107a 1.5366 4.6

161 singlet∆E (eV): 6.41Osc. strength : 4.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 93a 0.3118 2.81
81a -6.3837 96a 0.7362 2.12
82a -6.3707 94a 0.5939 1.3
82a -6.3707 95a 0.6213 1.16
82a -6.3707 96a 0.7362 19.55
83a -6.1450 98a 1.0043 1.14
83a -6.1450 99a 1.0177 1.26
85a -5.8772 100a 1.0399 1.19
85a -5.8772 101a 1.1999 1.63
86a -5.7497 101a 1.1999 1.12

162 singlet∆E (eV): 6.42Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.3707 96a 0.7362 1.67
83a -6.1450 98a 1.0043 1.06
83a -6.1450 99a 1.0177 1.45
85a -5.8772 95a 0.6213 1.07
85a -5.8772 98a 1.0043 1.55
85a -5.8772 100a 1.0399 1.26
85a -5.8772 101a 1.1999 15.44
85a -5.8772 102a 1.2422 17.62
85a -5.8772 103a 1.3015 3.04
85a -5.8772 106a 1.4958 1.22

163 singlet∆E (eV): 6.43Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 94a 0.5939 5.16
81a -6.3837 96a 0.7362 2.05
82a -6.3707 94a 0.5939 2.34
82a -6.3707 96a 0.7362 5.08
83a -6.1450 100a 1.0399 1.48
84a -6.0774 100a 1.0399 3.69
85a -5.8772 98a 1.0043 4.75
85a -5.8772 100a 1.0399 2.16
85a -5.8772 101a 1.1999 6.27
85a -5.8772 102a 1.2422 1.85

164 singlet∆E (eV): 6.43Osc. strength : 8.41E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 94a 0.5939 7.84
81a -6.3837 96a 0.7362 34.34
81a -6.3837 99a 1.0177 1.17
82a -6.3707 93a 0.3118 4.34
82a -6.3707 105a 1.4191 1.5
83a -6.1450 97a 0.8456 1.47
83a -6.1450 98a 1.0043 1.31
85a -5.8772 99a 1.0177 2.25
85a -5.8772 101a 1.1999 2.89
85a -5.8772 103a 1.3015 1.03

165 singlet∆E (eV): 6.44Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.3707 96a 0.7362 1.78
83a -6.1450 97a 0.8456 1.65
83a -6.1450 98a 1.0043 3.8
84a -6.0774 98a 1.0043 3.06
85a -5.8772 98a 1.0043 1.54
85a -5.8772 100a 1.0399 1.42
85a -5.8772 104a 1.3173 1.57
86a -5.7497 102a 1.2422 2.76
86a -5.7497 103a 1.3015 18.16
86a -5.7497 105a 1.4191 4.33

166 singlet∆E (eV): 6.44Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 93a 0.3118 1.69
81a -6.3837 95a 0.6213 1.74
81a -6.3837 96a 0.7362 4
81a -6.3837 97a 0.8456 1.43
82a -6.3707 94a 0.5939 3.16
82a -6.3707 96a 0.7362 6.87
83a -6.1450 94a 0.5939 1.07
83a -6.1450 97a 0.8456 1.89
83a -6.1450 98a 1.0043 3.3
84a -6.0774 98a 1.0043 4.05

167 singlet∆E (eV): 6.45Osc. strength : 2.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 96a 0.7362 1.3
82a -6.3707 95a 0.6213 1.24
82a -6.3707 96a 0.7362 2.68
83a -6.1450 96a 0.7362 1.92
83a -6.1450 98a 1.0043 2.8
83a -6.1450 99a 1.0177 2.1
84a -6.0774 98a 1.0043 2.98
84a -6.0774 99a 1.0177 2.36
84a -6.0774 100a 1.0399 2.97
85a -5.8772 102a 1.2422 2.49

168 singlet∆E (eV): 6.46Osc. strength : 3.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.1450 98a 1.0043 1.82
84a -6.0774 100a 1.0399 1.17
85a -5.8772 101a 1.1999 1.25
85a -5.8772 104a 1.3173 1.18
86a -5.7497 103a 1.3015 4.64
86a -5.7497 104a 1.3173 3.18
86a -5.7497 105a 1.4191 2.44
88a -5.3918 107a 1.5366 1.03
88a -5.3918 108a 1.8016 1.18
89a -4.7056 114a 2.3076 1.51

169 singlet∆E (eV): 6.47Osc. strength : 7.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 94a 0.5939 1.01
81a -6.3837 95a 0.6213 1.27
81a -6.3837 96a 0.7362 1.2
82a -6.3707 95a 0.6213 3.05
83a -6.1450 98a 1.0043 1.67
83a -6.1450 100a 1.0399 2.55
84a -6.0774 99a 1.0177 3.12
84a -6.0774 100a 1.0399 17.22
84a -6.0774 101a 1.1999 1.55
85a -5.8772 100a 1.0399 1.87

170 singlet∆E (eV): 6.48Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.3707 96a 0.7362 1.71
83a -6.1450 97a 0.8456 1.08
84a -6.0774 98a 1.0043 1.84
85a -5.8772 103a 1.3015 2.8
85a -5.8772 104a 1.3173 3.73
86a -5.7497 102a 1.2422 1.28
86a -5.7497 107a 1.5366 1.34
87a -5.6698 105a 1.4191 1.11
87a -5.6698 106a 1.4958 6.17
87a -5.6698 107a 1.5366 1.67

171 singlet∆E (eV): 6.49Osc. strength : 3.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.3707 95a 0.6213 2.04
83a -6.1450 96a 0.7362 1.54
83a -6.1450 97a 0.8456 7.32
83a -6.1450 99a 1.0177 1.75
83a -6.1450 100a 1.0399 1.21
83a -6.1450 101a 1.1999 1.26
84a -6.0774 97a 0.8456 1.29
84a -6.0774 98a 1.0043 4.6
84a -6.0774 100a 1.0399 2.31
85a -5.8772 99a 1.0177 1.69

172 singlet∆E (eV): 6.49Osc. strength : 8.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.1450 97a 0.8456 2.54
83a -6.1450 99a 1.0177 1.68
83a -6.1450 102a 1.2422 1.99
84a -6.0774 99a 1.0177 6.92
84a -6.0774 100a 1.0399 4.57
85a -5.8772 99a 1.0177 1.06
85a -5.8772 104a 1.3173 19.35
86a -5.7497 103a 1.3015 2.23
86a -5.7497 105a 1.4191 5.51
86a -5.7497 106a 1.4958 15.47

173 singlet∆E (eV): 6.50Osc. strength : 1.55E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.7056 112a 2.0658 1.07
89a -4.7056 113a 2.1262 6.31
89a -4.7056 114a 2.3076 1.57
89a -4.7056 115a 2.3922 2.05
89a -4.7056 117a 2.5683 2.66
89a -4.7056 119a 2.6687 2.03
90a -4.6995 112a 2.0658 4.47
90a -4.6995 113a 2.1262 22.54
90a -4.6995 114a 2.3076 9.59
90a -4.6995 115a 2.3922 6.15

174 singlet∆E (eV): 6.51Osc. strength : 3.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.3707 96a 0.7362 1.82
83a -6.1450 96a 0.7362 1.23
83a -6.1450 98a 1.0043 6.07
83a -6.1450 100a 1.0399 3.5
84a -6.0774 97a 0.8456 1.32
84a -6.0774 98a 1.0043 3.01
84a -6.0774 100a 1.0399 2.04
85a -5.8772 98a 1.0043 2.64
85a -5.8772 101a 1.1999 1.9
85a -5.8772 103a 1.3015 8.13

175 singlet∆E (eV): 6.53Osc. strength : 3.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.1450 96a 0.7362 1.18
83a -6.1450 97a 0.8456 3.49
83a -6.1450 99a 1.0177 7.42
83a -6.1450 102a 1.2422 8.73
84a -6.0774 99a 1.0177 13.61
84a -6.0774 101a 1.1999 1.32
84a -6.0774 102a 1.2422 4.44
84a -6.0774 104a 1.3173 2.75
85a -5.8772 98a 1.0043 1.1
85a -5.8772 103a 1.3015 1.23

176 singlet∆E (eV): 6.53Osc. strength : 3.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.1450 96a 0.7362 1.22
83a -6.1450 97a 0.8456 1.1
83a -6.1450 98a 1.0043 1.81
83a -6.1450 99a 1.0177 3.93
83a -6.1450 102a 1.2422 1.73
84a -6.0774 100a 1.0399 1.67
84a -6.0774 102a 1.2422 2.51
85a -5.8772 101a 1.1999 1.27
85a -5.8772 103a 1.3015 2.69
86a -5.7497 103a 1.3015 1.06

177 singlet∆E (eV): 6.53Osc. strength : 7.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.1450 98a 1.0043 2.82
83a -6.1450 99a 1.0177 4.53
83a -6.1450 100a 1.0399 1.27
84a -6.0774 100a 1.0399 5.11
84a -6.0774 101a 1.1999 1.63
84a -6.0774 102a 1.2422 1.32
85a -5.8772 98a 1.0043 2.45
85a -5.8772 101a 1.1999 3.8
85a -5.8772 102a 1.2422 1.09
85a -5.8772 103a 1.3015 4.33

178 singlet∆E (eV): 6.54Osc. strength : 7.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 94a 0.5939 1.54
81a -6.3837 97a 0.8456 1.02
82a -6.3707 94a 0.5939 2.87
82a -6.3707 97a 0.8456 1.16
83a -6.1450 97a 0.8456 1.22
83a -6.1450 98a 1.0043 14.99
83a -6.1450 99a 1.0177 2.76
84a -6.0774 98a 1.0043 14.92
84a -6.0774 99a 1.0177 3.11
84a -6.0774 101a 1.1999 3.25

179 singlet∆E (eV): 6.55Osc. strength : 3.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.1450 98a 1.0043 1.72
83a -6.1450 100a 1.0399 1.17
84a -6.0774 98a 1.0043 2.41
85a -5.8772 103a 1.3015 1.76
85a -5.8772 104a 1.3173 4
85a -5.8772 105a 1.4191 16.06
86a -5.7497 103a 1.3015 2.34
86a -5.7497 105a 1.4191 2.67
86a -5.7497 106a 1.4958 2.7
87a -5.6698 106a 1.4958 1.98

180 singlet∆E (eV): 6.56Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 96a 0.7362 1.13
83a -6.1450 98a 1.0043 1.08
85a -5.8772 103a 1.3015 1.02
85a -5.8772 104a 1.3173 3.61
85a -5.8772 105a 1.4191 4.6
86a -5.7497 106a 1.4958 5.98
86a -5.7497 107a 1.5366 1.14
87a -5.6698 107a 1.5366 2.28
89a -4.7056 114a 2.3076 4.97
89a -4.7056 115a 2.3922 1.62

181 singlet∆E (eV): 6.56Osc. strength : 6.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.1450 100a 1.0399 1.33
84a -6.0774 98a 1.0043 2.36
84a -6.0774 99a 1.0177 3.72
85a -5.8772 105a 1.4191 1.34
86a -5.7497 101a 1.1999 2.83
86a -5.7497 104a 1.3173 2.95
86a -5.7497 107a 1.5366 1.33
87a -5.6698 104a 1.3173 1.73
87a -5.6698 106a 1.4958 2.82
88a -5.3918 108a 1.8016 6.92

182 singlet∆E (eV): 6.56Osc. strength : 4.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 96a 0.7362 2.24
82a -6.3707 96a 0.7362 1.49
82a -6.3707 97a 0.8456 1.64
83a -6.1450 98a 1.0043 1.63
83a -6.1450 99a 1.0177 1.9
83a -6.1450 101a 1.1999 1.08
84a -6.0774 99a 1.0177 1.24
85a -5.8772 99a 1.0177 1.2
85a -5.8772 103a 1.3015 2.07
85a -5.8772 104a 1.3173 9.97

183 singlet∆E (eV): 6.58Osc. strength : 3.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 97a 0.8456 2.09
82a -6.3707 97a 0.8456 2.24
83a -6.1450 97a 0.8456 2.47
83a -6.1450 99a 1.0177 2.42
83a -6.1450 100a 1.0399 2.85
83a -6.1450 101a 1.1999 1.04
84a -6.0774 97a 0.8456 1.32
84a -6.0774 98a 1.0043 2.47
84a -6.0774 99a 1.0177 4.36
84a -6.0774 101a 1.1999 10

184 singlet∆E (eV): 6.58Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.1450 99a 1.0177 1.6
83a -6.1450 100a 1.0399 2.02
83a -6.1450 101a 1.1999 1.37
84a -6.0774 97a 0.8456 1.27
84a -6.0774 98a 1.0043 1.86
84a -6.0774 99a 1.0177 2.79
84a -6.0774 100a 1.0399 3.02
85a -5.8772 98a 1.0043 1.25
85a -5.8772 103a 1.3015 3.2
85a -5.8772 104a 1.3173 1.57

185 singlet∆E (eV): 6.59Osc. strength : 6.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.1450 100a 1.0399 6.21
84a -6.0774 98a 1.0043 3.47
84a -6.0774 100a 1.0399 2.27
84a -6.0774 101a 1.1999 2.68
85a -5.8772 102a 1.2422 1.95
85a -5.8772 103a 1.3015 8.52
86a -5.7497 107a 1.5366 2.26
87a -5.6698 104a 1.3173 1.14
88a -5.3918 108a 1.8016 3.71
88a -5.3918 110a 1.9222 1.59

186 singlet∆E (eV): 6.60Osc. strength : 3.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.1450 100a 1.0399 1.06
83a -6.1450 101a 1.1999 1.68
84a -6.0774 98a 1.0043 1.3
84a -6.0774 99a 1.0177 1.12
84a -6.0774 102a 1.2422 1.33
85a -5.8772 100a 1.0399 1.06
85a -5.8772 101a 1.1999 3.32
85a -5.8772 102a 1.2422 2.39
85a -5.8772 103a 1.3015 4.1
85a -5.8772 104a 1.3173 11.4

187 singlet∆E (eV): 6.61Osc. strength : 9.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -5.8772 106a 1.4958 2.14
85a -5.8772 107a 1.5366 2.26
88a -5.3918 108a 1.8016 10.35
88a -5.3918 109a 1.8782 4.37
88a -5.3918 110a 1.9222 1.29
89a -4.7056 115a 2.3922 5.65
89a -4.7056 116a 2.4863 6.45
90a -4.6995 117a 2.5683 1.04
91a -4.6566 116a 2.4863 3.3
91a -4.6566 117a 2.5683 18.2

188 singlet∆E (eV): 6.62Osc. strength : 5.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 98a 1.0043 1.18
81a -6.3837 99a 1.0177 1.17
81a -6.3837 101a 1.1999 1.08
83a -6.1450 95a 0.6213 1.43
83a -6.1450 100a 1.0399 20.32
83a -6.1450 103a 1.3015 1.91
84a -6.0774 97a 0.8456 1.44
84a -6.0774 100a 1.0399 7.23
84a -6.0774 102a 1.2422 1.04
84a -6.0774 103a 1.3015 5.46

189 singlet∆E (eV): 6.62Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 98a 1.0043 1.01
83a -6.1450 100a 1.0399 4.16
84a -6.0774 97a 0.8456 1.36
85a -5.8772 102a 1.2422 1.24
85a -5.8772 103a 1.3015 1.41
85a -5.8772 105a 1.4191 5.76
85a -5.8772 106a 1.4958 1.63
85a -5.8772 107a 1.5366 2.43
86a -5.7497 107a 1.5366 3.7
89a -4.7056 112a 2.0658 1.36

190 singlet∆E (eV): 6.63Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 99a 1.0177 1.05
82a -6.3707 99a 1.0177 1.02
83a -6.1450 97a 0.8456 1.2
83a -6.1450 98a 1.0043 1.44
83a -6.1450 99a 1.0177 1.87
83a -6.1450 100a 1.0399 5.26
84a -6.0774 101a 1.1999 1.25
84a -6.0774 103a 1.3015 2.11
84a -6.0774 105a 1.4191 1.32
85a -5.8772 102a 1.2422 3.68

191 singlet∆E (eV): 6.63Osc. strength : 5.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.0774 100a 1.0399 5.91
84a -6.0774 102a 1.2422 5.03
84a -6.0774 103a 1.3015 1.26
85a -5.8772 100a 1.0399 1.52
85a -5.8772 101a 1.1999 2.05
85a -5.8772 103a 1.3015 5.56
85a -5.8772 105a 1.4191 11.39
85a -5.8772 107a 1.5366 1.97
86a -5.7497 105a 1.4191 4.77
86a -5.7497 107a 1.5366 3.82

192 singlet∆E (eV): 6.65Osc. strength : 1.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.1450 100a 1.0399 3.8
84a -6.0774 100a 1.0399 2.57
84a -6.0774 103a 1.3015 1.75
85a -5.8772 105a 1.4191 1.24
85a -5.8772 106a 1.4958 1.79
85a -5.8772 107a 1.5366 1.09
89a -4.7056 114a 2.3076 1.8
89a -4.7056 115a 2.3922 9.21
89a -4.7056 117a 2.5683 1.1
90a -4.6995 111a 2.0371 1.72

193 singlet∆E (eV): 6.65Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 97a 0.8456 2.2
81a -6.3837 98a 1.0043 2.97
81a -6.3837 99a 1.0177 5.76
81a -6.3837 102a 1.2422 1.68
82a -6.3707 97a 0.8456 10.68
82a -6.3707 98a 1.0043 2.96
82a -6.3707 99a 1.0177 6.98
82a -6.3707 102a 1.2422 3.54
83a -6.1450 97a 0.8456 2.16
83a -6.1450 98a 1.0043 1.1

194 singlet∆E (eV): 6.66Osc. strength : 1.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 99a 1.0177 1.51
82a -6.3707 97a 0.8456 1.63
82a -6.3707 99a 1.0177 2.78
83a -6.1450 95a 0.6213 2.71
83a -6.1450 97a 0.8456 2.17
83a -6.1450 99a 1.0177 5.2
83a -6.1450 100a 1.0399 1.24
83a -6.1450 101a 1.1999 10.41
83a -6.1450 102a 1.2422 4.05
83a -6.1450 103a 1.3015 2.09

195 singlet∆E (eV): 6.67Osc. strength : 2.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.3707 98a 1.0043 1.45
83a -6.1450 97a 0.8456 2.31
83a -6.1450 102a 1.2422 2.49
84a -6.0774 98a 1.0043 1.52
84a -6.0774 101a 1.1999 9.68
84a -6.0774 102a 1.2422 5.06
84a -6.0774 105a 1.4191 1.67
85a -5.8772 104a 1.3173 1.11
86a -5.7497 105a 1.4191 1.92
86a -5.7497 107a 1.5366 2.71

196 singlet∆E (eV): 6.69Osc. strength : 9.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -7.1810 93a 0.3118 1.64
81a -6.3837 98a 1.0043 7.32
81a -6.3837 101a 1.1999 4.88
82a -6.3707 97a 0.8456 3.37
82a -6.3707 98a 1.0043 2.8
82a -6.3707 99a 1.0177 2.59
83a -6.1450 98a 1.0043 2.29
83a -6.1450 99a 1.0177 3.36
83a -6.1450 101a 1.1999 13.48
84a -6.0774 97a 0.8456 2.41

197 singlet∆E (eV): 6.69Osc. strength : 6.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 97a 0.8456 1.87
81a -6.3837 98a 1.0043 1.94
81a -6.3837 101a 1.1999 3.62
82a -6.3707 98a 1.0043 1.28
82a -6.3707 99a 1.0177 2.55
82a -6.3707 101a 1.1999 1.47
82a -6.3707 102a 1.2422 1.26
83a -6.1450 99a 1.0177 1.67
83a -6.1450 100a 1.0399 2.74
83a -6.1450 103a 1.3015 1.44

198 singlet∆E (eV): 6.71Osc. strength : 4.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -7.1810 93a 0.3118 1.96
81a -6.3837 97a 0.8456 5.68
81a -6.3837 98a 1.0043 1.1
81a -6.3837 99a 1.0177 9.12
81a -6.3837 101a 1.1999 4.66
81a -6.3837 102a 1.2422 2.48
81a -6.3837 106a 1.4958 1.09
82a -6.3707 98a 1.0043 15.94
82a -6.3707 99a 1.0177 3.94
82a -6.3707 101a 1.1999 6.36

199 singlet∆E (eV): 6.71Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.3837 98a 1.0043 5.5
81a -6.3837 101a 1.1999 1.94
81a -6.3837 102a 1.2422 3.46
82a -6.3707 96a 0.7362 1.5
82a -6.3707 97a 0.8456 6.58
82a -6.3707 98a 1.0043 1.17
82a -6.3707 99a 1.0177 8.95
83a -6.1450 99a 1.0177 1.48
83a -6.1450 100a 1.0399 2.37
83a -6.1450 101a 1.1999 1.48

200 singlet∆E (eV): 6.72Osc. strength : 1.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -5.8772 106a 1.4958 4.44
85a -5.8772 107a 1.5366 2.19
86a -5.7497 107a 1.5366 2.89
86a -5.7497 108a 1.8016 3.49
87a -5.6698 103a 1.3015 1.23
87a -5.6698 107a 1.5366 2.54
87a -5.6698 108a 1.8016 1.02
87a -5.6698 110a 1.9222 1.23
88a -5.3918 109a 1.8782 43.62
91a -4.6566 117a 2.5683 5.92

Final results

Total Energy -1778.5417177 Eh
Final Single Point Energy -1778.45637888
CPCM Dielectric -0.89593106 Eh
Nuclear Repulsion 2237.02081259 Eh

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