GENERAL INFO

Title: /Principal_dataset/3o 3o-f-anion__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328561
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C13H14N6O2S2
Calculation type: Single point
Method: DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge -4

Bond distances

Atom1 Atom2 Distance
S1 C16 1.787826
S2 C14 1.788912
N3 H21 1.008241
N3 C17 1.385854
N3 H22 1.034896
N4 C11 1.396097
N4 H24 1.008311
N4 H23 1.026348
O5 C20 1.273867
O6 C10 1.272303
C7 C8 1.541566
C7 H25 1.092113
C7 C9 1.528266
C7 C19 1.522126
C8 H26 1.090908
C8 H28 1.099264
C8 C27 1.538945
C9 C11 1.389706
C9 C10 1.435656
C10 N12 1.370380
C11 N13 1.344489
N12 C14 1.328554
N13 C14 1.343761
N15 C17 1.346441
N15 C16 1.343298
C16 N18 1.330455
C17 C19 1.388551
N18 C20 1.368778
C19 C20 1.437800
C27 C30 1.525379
C27 H31 1.105598
C27 C29 1.526016
C29 H33 1.101352
C29 H34 1.093564
C29 H32 1.091459
C30 H37 1.100293
C30 H35 1.094917
C30 H36 1.096402

Total SCF energy

Value Units
Total Energy -1777.68925589 Eh
Nuclear Repulsion 2229.71459868 Eh
Electronic Energy -4007.40385457 Eh
One Electron Energy -6955.51931299 Eh
Two Electron Energy 2948.11545842 Eh
Potential Energy -3548.85629210 Eh
Kinetic Energy 1771.16703621 Eh
Virial Ratio 2.00368244

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x -13.73717 12.76380 -0.97337
y 14.64897 -13.00741 1.64156
z 18.26261 -16.42764 1.83496
μ [Debye] 6.72941

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 -65.329803 0.00 0 0.0000
1 singlet -65.316473 .36 2925 3418.374 2.64E-01 2.55 -2.74 -3.96 5.45
2 singlet -65.315157 .40 3214 3111.229 3.88E-03 2.51E-01 -2.97E-01 -4.95E-01 6.30E-01
3 singlet -65.313668 .44 3541 2823.933 1.10E-03 1.01E-01 -1.85E-01 -2.40E-01 3.19E-01
4 singlet -65.310204 .53 4301 2324.905 3.64E-02 1.22 5.29E-01 1.00 1.67
5 singlet -65.309413 .55 4475 2234.712 7.19E-02 1.00 -2.06 -2.69E-02 2.30
6 singlet -65.305721 .66 5285 1892.061 8.89E-02 2.16 8.94E-01 -2.03E-01 2.35
7 singlet -65.293283 .99 8015 1247.659 4.19E-03 2.30E-01 2.28E-01 2.59E-01 4.15E-01
8 singlet -65.292614 1.01 8162 1225.234 3.03E-03 2.21E-01 1.75E-02 2.70E-01 3.49E-01
9 singlet -65.291573 1.04 8390 1191.852 2.65E-03 1.25E-02 -2.10E-01 -2.44E-01 3.22E-01
10 singlet -65.289689 1.09 8804 1135.886 1.65E-04 8.13E-03 7.77E-02 9.06E-03 7.86E-02
11 singlet -65.287715 1.15 9237 1082.591 1.73E-04 -6.71E-02 -3.95E-03 4.07E-02 7.86E-02
12 singlet -65.287636 1.15 9254 1080.568 2.35E-03 2.47E-01 -7.06E-02 -1.32E-01 2.89E-01
13 singlet -65.284632 1.23 9914 1008.706 5.55E-05 -1.74E-03 -3.70E-02 2.17E-02 4.28E-02
14 singlet -65.284116 1.24 10027 997.309 5.43E-05 -2.06E-02 3.33E-03 3.67E-02 4.21E-02
15 singlet -65.280435 1.34 10835 922.962 2.82E-04 1.10E-02 8.45E-02 3.62E-02 9.26E-02
16 singlet -65.277660 1.42 11444 873.838 1.38E-02 3.51E-01 -4.15E-01 -3.18E-01 6.30E-01
17 singlet -65.276505 1.45 11697 854.893 4.03E-03 1.89E-01 2.18E-01 1.73E-01 3.36E-01
18 singlet -65.275582 1.48 11900 840.339 5.25E-03 -2.83E-01 -2.25E-01 -1.19E-01 3.81E-01
19 singlet -65.271530 1.59 12789 781.912 3.55E-03 2.77E-01 1.19E-01 -8.10E-03 3.02E-01
20 singlet -65.271241 1.59 12853 778.055 1.76E-05 -1.52E-02 1.23E-02 -8.08E-03 2.12E-02
21 singlet -65.270420 1.62 13033 767.298 3.98E-03 -2.66E-01 -1.69E-01 -2.83E-02 3.17E-01
22 singlet -65.268470 1.67 13461 742.901 4.86E-04 5.24E-02 -3.09E-02 -9.05E-02 1.09E-01
23 singlet -65.267792 1.69 13610 734.784 4.63E-03 1.01E-01 -2.18E-01 -2.33E-01 3.35E-01
24 singlet -65.266940 1.71 13797 724.819 1.38E-03 -8.03E-02 1.17E-01 1.12E-01 1.81E-01
25 singlet -65.266110 1.73 13979 715.372 8.20E-04 1.17E-01 6.84E-02 2.82E-02 1.38E-01
26 singlet -65.264318 1.78 14372 695.796 1.95E-04 -5.06E-02 -2.99E-02 -3.16E-02 6.68E-02
27 singlet -65.263298 1.81 14596 685.127 1.26E-03 -7.77E-02 -8.88E-02 -1.20E-01 1.68E-01
28 singlet -65.260131 1.90 15291 653.983 1.12E-03 7.95E-02 -1.25E-01 -4.78E-02 1.55E-01
29 singlet -65.258030 1.95 15752 634.839 2.16E-03 5.00E-02 -1.81E-01 9.84E-02 2.12E-01
30 singlet -65.257317 1.97 15909 628.594 1.65E-03 6.12E-02 -1.35E-01 1.09E-01 1.85E-01
31 singlet -65.254430 2.05 16542 604.521 6.86E-04 2.43E-02 -1.07E-01 -3.81E-02 1.16E-01
32 singlet -65.254107 2.06 16613 601.934 4.63E-03 2.52E-01 -1.67E-01 1.38E-02 3.03E-01
33 singlet -65.253686 2.07 16706 598.605 1.41E-02 -5.48E-02 3.32E-01 -4.06E-01 5.27E-01
34 singlet -65.252678 2.10 16927 590.782 1.64E-03 -1.48E-01 6.92E-02 -7.25E-02 1.79E-01
35 singlet -65.252213 2.11 17029 587.247 1.07E-02 -7.32E-02 -3.59E-01 -2.70E-01 4.55E-01
36 singlet -65.252077 2.11 17059 586.218 2.77E-02 1.72E-01 -4.88E-01 -5.17E-01 7.31E-01
37 singlet -65.250684 2.15 17364 575.897 3.24E-03 -5.41E-02 1.97E-01 -1.39E-01 2.47E-01
38 singlet -65.250477 2.16 17410 574.392 2.04E-03 -2.73E-02 -3.50E-02 1.91E-01 1.96E-01
39 singlet -65.249429 2.19 17640 566.900 1.07E-04 1.58E-02 3.20E-03 -4.18E-02 4.48E-02
40 singlet -65.249361 2.19 17655 566.425 5.84E-03 -2.23E-01 2.42E-01 -1.00E-02 3.30E-01
41 singlet -65.249053 2.20 17722 564.261 6.07E-03 -1.05E-01 2.63E-01 -1.80E-01 3.35E-01
42 singlet -65.248784 2.20 17781 562.392 1.02E-02 -1.15E-01 -9.48E-02 -4.09E-01 4.35E-01
43 singlet -65.248212 2.22 17907 558.450 1.82E-02 -9.87E-02 -3.08E-01 4.80E-01 5.79E-01
44 singlet -65.248100 2.22 17931 557.684 1.46E-03 -5.77E-02 -2.69E-02 1.51E-01 1.63E-01
45 singlet -65.247192 2.25 18131 551.551 9.94E-03 6.34E-02 -3.91E-01 1.51E-01 4.24E-01
46 singlet -65.245725 2.29 18453 541.926 1.99E-04 -2.14E-02 -3.96E-02 3.92E-02 5.97E-02
47 singlet -65.245343 2.30 18537 539.476 6.26E-04 -2.99E-02 6.17E-02 8.01E-02 1.05E-01
48 singlet -65.245254 2.30 18556 538.907 5.79E-04 -2.35E-02 8.79E-02 4.46E-02 1.01E-01
49 singlet -65.243168 2.36 19014 525.934 1.72E-04 1.00E-02 -4.78E-02 2.42E-02 5.45E-02
50 singlet -65.242625 2.37 19133 522.655 4.62E-03 7.40E-02 -2.22E-01 -1.56E-01 2.81E-01
51 singlet -65.241863 2.39 19300 518.127 7.55E-04 -5.55E-02 6.30E-02 7.63E-02 1.13E-01
52 singlet -65.240593 2.43 19579 510.752 9.52E-05 -1.89E-02 2.67E-02 2.30E-02 4.00E-02
53 singlet -65.239773 2.45 19759 506.102 7.66E-04 8.66E-02 -7.11E-02 -1.38E-02 1.12E-01
54 singlet -65.239654 2.45 19785 505.434 1.69E-04 8.68E-03 2.68E-02 -4.49E-02 5.31E-02
55 singlet -65.237570 2.51 20243 494.011 4.81E-03 -6.90E-02 1.69E-01 2.11E-01 2.79E-01
56 singlet -65.237350 2.52 20291 492.835 1.00E-04 6.49E-03 -2.05E-02 3.42E-02 4.04E-02
57 singlet -65.236130 2.55 20559 486.420 3.70E-04 -6.49E-02 4.12E-02 -2.18E-03 7.70E-02
58 singlet -65.235963 2.55 20595 485.551 8.15E-03 -4.12E-02 1.22E-01 3.37E-01 3.61E-01
59 singlet -65.235035 2.58 20799 480.795 6.25E-04 2.21E-02 9.21E-02 -3.03E-02 9.94E-02
60 singlet -65.233391 2.62 21160 472.600 9.80E-04 1.00E-01 6.93E-02 -2.02E-02 1.23E-01
61 singlet -65.233197 2.63 21202 471.652 2.11E-04 -4.29E-03 9.70E-03 -5.63E-02 5.73E-02
62 singlet -65.233026 2.63 21240 470.815 2.55E-04 -3.38E-02 4.45E-02 -2.87E-02 6.29E-02
63 singlet -65.232845 2.64 21280 469.939 3.57E-05 1.69E-03 9.23E-03 2.15E-02 2.34E-02
64 singlet -65.231645 2.67 21543 464.191 1.04E-02 -1.09E-01 2.91E-01 2.49E-01 3.99E-01
65 singlet -65.230071 2.71 21888 456.868 2.44E-04 -2.67E-02 4.95E-03 5.41E-02 6.05E-02
66 singlet -65.229616 2.73 21988 454.790 5.68E-04 -4.49E-02 -1.88E-02 -7.83E-02 9.23E-02
67 singlet -65.227452 2.79 22463 445.176 7.13E-05 -9.48E-03 -2.97E-02 8.37E-03 3.24E-02
68 singlet -65.227235 2.79 22511 444.236 1.17E-03 2.13E-02 1.29E-01 -1.56E-03 1.31E-01
69 singlet -65.227132 2.79 22533 443.791 8.76E-03 -3.25E-01 -1.14E-01 -9.51E-02 3.57E-01
70 singlet -65.226358 2.81 22703 440.470 5.11E-04 -6.09E-02 4.14E-02 -4.43E-02 8.60E-02
71 singlet -65.225970 2.83 22788 438.823 2.70E-03 -9.56E-02 -3.41E-02 -1.69E-01 1.97E-01
72 singlet -65.224326 2.87 23149 431.983 1.54E-04 3.62E-02 2.71E-02 1.17E-02 4.67E-02
73 singlet -65.224175 2.87 23182 431.365 4.03E-05 -1.64E-03 5.17E-03 -2.33E-02 2.38E-02
74 singlet -65.223745 2.89 23277 429.617 1.35E-02 -2.16E-02 -3.22E-01 2.94E-01 4.37E-01
75 singlet -65.222335 2.92 23586 423.978 5.97E-03 8.24E-02 -2.25E-01 -1.59E-01 2.88E-01
76 singlet -65.221725 2.94 23720 421.586 4.29E-04 2.74E-02 -6.67E-02 2.74E-02 7.72E-02
77 singlet -65.220794 2.97 23925 417.985 7.25E-04 -2.30E-02 1.35E-02 9.62E-02 9.98E-02
78 singlet -65.219181 3.01 24278 411.892 3.28E-03 -1.15E-01 -1.58E-01 -7.73E-02 2.10E-01
79 singlet -65.218798 3.02 24362 410.472 1.79E-03 -1.48E-01 -4.51E-02 5.74E-03 1.55E-01
80 singlet -65.218202 3.04 24493 408.279 3.24E-03 -2.06E-01 3.59E-03 -2.88E-02 2.08E-01
81 singlet -65.217876 3.05 24565 407.089 1.32E-03 9.57E-02 -3.27E-02 -8.64E-02 1.33E-01
82 singlet -65.217186 3.06 24716 404.596 8.38E-03 2.22E-01 -1.89E-01 -1.62E-01 3.34E-01
83 singlet -65.217012 3.07 24754 403.971 2.84E-03 6.80E-02 -1.80E-01 2.76E-02 1.94E-01
84 singlet -65.216833 3.07 24794 403.330 6.86E-03 3.81E-02 -9.85E-02 -2.82E-01 3.01E-01
85 singlet -65.216472 3.08 24873 402.044 5.32E-04 -2.04E-02 6.51E-02 -4.87E-02 8.39E-02
86 singlet -65.216199 3.09 24933 401.079 1.96E-03 -6.68E-02 8.55E-02 -1.18E-01 1.60E-01
87 singlet -65.215358 3.11 25117 398.133 5.31E-03 1.51E-03 -2.57E-01 5.76E-02 2.64E-01
88 singlet -65.215170 3.12 25159 397.480 1.52E-02 -8.30E-03 -3.10E-01 3.20E-01 4.46E-01
89 singlet -65.214582 3.14 25288 395.450 9.58E-04 -1.08E-01 7.30E-03 -2.46E-02 1.11E-01
90 singlet -65.214145 3.15 25384 393.955 9.58E-04 4.70E-02 8.84E-02 -4.88E-02 1.11E-01
91 singlet -65.213587 3.16 25506 392.066 1.86E-03 -1.06E-01 1.02E-01 4.66E-02 1.55E-01
92 singlet -65.212591 3.19 25725 388.733 2.12E-04 9.56E-03 4.03E-02 3.16E-02 5.21E-02
93 singlet -65.211663 3.21 25929 385.679 4.59E-03 4.68E-02 1.83E-01 -1.49E-01 2.41E-01
94 singlet -65.211423 3.22 25981 384.897 5.35E-03 -2.26E-01 8.94E-02 9.34E-02 2.60E-01
95 singlet -65.210123 3.26 26267 380.716 1.85E-03 -3.88E-03 -1.52E-01 8.19E-04 1.52E-01
96 singlet -65.209372 3.28 26431 378.342 2.81E-03 -2.96E-02 1.65E-01 -8.21E-02 1.87E-01
97 singlet -65.208936 3.29 26527 376.979 9.17E-04 -5.84E-02 1.52E-02 -8.79E-02 1.06E-01
98 singlet -65.208650 3.30 26590 376.087 2.79E-03 -1.33E-01 -6.14E-02 1.14E-01 1.85E-01
99 singlet -65.208131 3.31 26704 374.483 8.55E-04 -8.84E-02 3.76E-02 3.61E-02 1.02E-01
100 singlet -65.207840 3.32 26768 373.589 3.67E-04 -1.42E-02 -5.60E-02 3.42E-02 6.72E-02
101 singlet -65.206769 3.35 27003 370.339 1.10E-03 -1.99E-02 -1.03E-01 4.80E-02 1.16E-01
102 singlet -65.206483 3.36 27065 369.478 2.36E-03 1.50E-01 4.69E-02 -6.29E-02 1.69E-01
103 singlet -65.206408 3.36 27082 369.254 4.74E-03 -1.00E-01 1.39E-01 1.67E-01 2.40E-01
104 singlet -65.206249 3.36 27117 368.781 6.40E-03 -1.02E-01 -4.89E-03 2.59E-01 2.78E-01
105 singlet -65.206006 3.37 27170 368.056 1.17E-03 5.58E-02 -2.10E-03 1.05E-01 1.19E-01
106 singlet -65.205794 3.37 27217 367.426 4.54E-03 1.09E-01 1.16E-01 1.71E-01 2.34E-01
107 singlet -65.204995 3.40 27392 365.074 5.98E-04 3.93E-02 5.23E-02 5.38E-02 8.47E-02
108 singlet -65.204642 3.41 27469 364.046 1.60E-02 -4.26E-01 -7.18E-02 7.55E-02 4.38E-01
109 singlet -65.203687 3.43 27679 361.287 8.00E-04 -1.98E-02 8.31E-02 -4.71E-02 9.75E-02
110 singlet -65.203625 3.43 27693 361.111 4.62E-04 4.70E-02 4.90E-02 2.95E-02 7.41E-02
111 singlet -65.203306 3.44 27763 360.200 8.30E-03 2.86E-01 -2.16E-02 1.26E-01 3.13E-01
112 singlet -65.202876 3.45 27857 358.980 2.13E-03 -2.79E-02 -1.16E-01 1.04E-01 1.58E-01
113 singlet -65.202455 3.47 27949 357.793 1.26E-03 8.20E-03 -8.92E-02 -8.27E-02 1.22E-01
114 singlet -65.202315 3.47 27980 357.401 1.11E-02 -3.30E-01 -9.08E-02 1.17E-01 3.62E-01
115 singlet -65.202235 3.47 27998 357.176 2.03E-03 1.41E-01 1.23E-02 6.13E-02 1.54E-01
116 singlet -65.201408 3.49 28179 354.874 6.07E-03 9.04E-02 2.34E-01 -8.92E-02 2.66E-01
117 singlet -65.200931 3.51 28284 353.561 2.86E-04 -5.21E-02 1.50E-02 -1.95E-02 5.77E-02
118 singlet -65.200684 3.51 28338 352.885 1.41E-03 4.46E-02 -1.09E-01 5.04E-02 1.28E-01
119 singlet -65.200347 3.52 28412 351.965 6.33E-03 -2.41E-01 -1.10E-04 1.22E-01 2.70E-01
120 singlet -65.199701 3.54 28554 350.218 2.49E-03 1.71E-02 1.62E-01 -4.35E-02 1.69E-01
121 singlet -65.199341 3.55 28633 349.253 7.12E-04 9.02E-02 3.38E-03 -5.79E-03 9.04E-02
122 singlet -65.199261 3.55 28650 349.038 1.42E-03 8.43E-02 -7.97E-02 5.34E-02 1.27E-01
123 singlet -65.198295 3.58 28862 346.475 4.21E-04 2.44E-03 -6.74E-02 -1.61E-02 6.93E-02
124 singlet -65.198208 3.58 28882 346.245 2.30E-03 -1.14E-01 -6.85E-02 -9.22E-02 1.62E-01
125 singlet -65.197855 3.59 28959 345.318 5.91E-03 1.86E-01 1.71E-01 -5.52E-02 2.59E-01
126 singlet -65.197792 3.59 28973 345.154 1.03E-03 -1.41E-02 1.04E-01 -2.66E-02 1.08E-01
127 singlet -65.197597 3.60 29016 344.646 4.30E-03 -1.10E-01 8.85E-02 -1.69E-01 2.21E-01
128 singlet -65.197021 3.61 29142 343.150 7.40E-04 -5.47E-02 -2.77E-02 6.77E-02 9.14E-02
129 singlet -65.196687 3.62 29215 342.289 7.87E-03 -2.70E-01 -5.27E-02 1.13E-01 2.97E-01
130 singlet -65.195627 3.65 29448 339.585 4.95E-03 2.27E-01 6.00E-02 -2.77E-03 2.35E-01
131 singlet -65.195240 3.66 29533 338.609 9.50E-04 1.50E-02 -1.00E-01 -1.54E-02 1.02E-01
132 singlet -65.194407 3.68 29716 336.526 5.66E-03 2.49E-01 2.25E-02 -8.63E-03 2.50E-01
133 singlet -65.194334 3.69 29732 336.343 1.43E-02 -2.86E-01 -2.28E-01 1.57E-01 3.98E-01
134 singlet -65.193870 3.70 29834 335.195 9.61E-03 3.18E-01 -6.94E-02 -1.31E-03 3.25E-01
135 singlet -65.193446 3.71 29927 334.152 1.80E-02 4.32E-01 1.07E-01 9.95E-03 4.45E-01
136 singlet -65.192989 3.72 30027 333.038 1.36E-03 1.44E-02 1.19E-01 -2.08E-02 1.22E-01
137 singlet -65.192432 3.74 30149 331.686 2.17E-03 6.22E-02 1.26E-01 6.23E-02 1.54E-01
138 singlet -65.192127 3.75 30216 330.951 8.41E-03 -5.30E-02 -2.96E-01 3.03E-02 3.02E-01
139 singlet -65.191713 3.76 30307 329.960 1.46E-02 3.70E-01 1.11E-01 -9.95E-02 3.99E-01
140 singlet -65.191142 3.77 30432 328.602 5.46E-03 -9.03E-03 -8.77E-02 -2.26E-01 2.43E-01
141 singlet -65.190936 3.78 30478 328.114 4.62E-03 1.35E-01 -1.77E-01 -2.13E-03 2.23E-01
142 singlet -65.190515 3.79 30570 327.122 5.81E-03 9.42E-02 2.22E-01 -6.44E-02 2.50E-01
143 singlet -65.189958 3.81 30692 325.819 5.24E-04 -8.72E-03 -7.40E-02 -7.91E-03 7.50E-02
144 singlet -65.189856 3.81 30715 325.582 3.00E-03 -1.63E-01 -7.27E-02 -6.66E-03 1.79E-01
145 singlet -65.189804 3.81 30726 325.461 2.84E-03 -8.22E-02 1.41E-01 5.94E-02 1.74E-01
146 singlet -65.189670 3.81 30755 325.150 1.36E-03 -5.64E-02 1.06E-01 2.03E-03 1.20E-01
147 singlet -65.189262 3.82 30845 324.205 8.33E-03 -1.69E-01 1.02E-01 -2.23E-01 2.98E-01
148 singlet -65.188831 3.84 30940 323.214 2.62E-02 -2.82E-01 -2.75E-01 -3.52E-01 5.28E-01
149 singlet -65.188240 3.85 31069 321.865 1.42E-03 1.84E-02 -1.66E-02 1.20E-01 1.22E-01
150 singlet -65.187812 3.86 31163 320.894 1.15E-02 -3.12E-01 -1.43E-01 -6.19E-02 3.49E-01
151 singlet -65.187786 3.86 31169 320.835 8.06E-03 2.53E-01 1.20E-01 -7.92E-02 2.91E-01
152 singlet -65.187196 3.88 31298 319.508 2.36E-02 -4.68E-01 1.30E-01 1.11E-01 4.98E-01
153 singlet -65.186857 3.89 31373 318.750 1.13E-03 3.67E-02 -4.00E-03 1.02E-01 1.08E-01
154 singlet -65.186172 3.91 31523 317.231 2.71E-03 5.92E-02 1.54E-01 -3.15E-02 1.68E-01
155 singlet -65.185859 3.92 31592 316.540 2.44E-03 -5.58E-02 -1.07E-02 1.48E-01 1.59E-01
156 singlet -65.185796 3.92 31606 316.402 1.01E-02 1.36E-01 8.25E-02 -2.83E-01 3.25E-01
157 singlet -65.185294 3.93 31716 315.303 2.18E-03 3.84E-02 -3.14E-02 1.42E-01 1.50E-01
158 singlet -65.185265 3.93 31722 315.239 5.58E-03 -1.69E-01 -1.39E-01 -9.80E-02 2.40E-01
159 singlet -65.184978 3.94 31785 314.615 1.52E-02 1.67E-01 1.30E-01 3.36E-01 3.97E-01
160 singlet -65.183813 3.97 32041 312.104 4.01E-03 1.33E-02 -1.24E-01 1.59E-01 2.03E-01
161 singlet -65.183564 3.98 32095 311.574 7.73E-04 -1.33E-03 1.71E-02 8.73E-02 8.90E-02
162 singlet -65.183034 3.99 32212 310.448 2.76E-03 -1.64E-01 -2.70E-02 -1.74E-02 1.68E-01
163 singlet -65.182441 4.01 32342 309.199 1.54E-02 -3.68E-01 2.68E-03 -1.48E-01 3.97E-01
164 singlet -65.182105 4.02 32416 308.496 7.00E-03 -1.58E-01 1.43E-01 1.59E-01 2.66E-01
165 singlet -65.181960 4.02 32448 308.193 6.87E-02 8.04E-01 1.01E-01 1.99E-01 8.35E-01
166 singlet -65.181633 4.03 32519 307.513 4.12E-03 1.78E-01 -1.70E-02 -9.86E-02 2.04E-01
167 singlet -65.181324 4.04 32587 306.873 2.43E-02 -4.64E-01 -1.71E-01 -3.30E-02 4.96E-01
168 singlet -65.181081 4.05 32640 306.371 1.68E-02 2.91E-01 8.78E-02 -2.77E-01 4.12E-01
169 singlet -65.180812 4.05 32699 305.819 5.02E-03 1.34E-01 -2.53E-02 1.78E-01 2.24E-01
170 singlet -65.180399 4.07 32790 304.974 2.30E-02 -3.81E-01 -2.19E-01 -1.94E-01 4.81E-01
171 singlet -65.180061 4.07 32864 304.285 2.48E-03 6.36E-02 1.43E-01 1.54E-02 1.57E-01
172 singlet -65.179987 4.08 32881 304.134 3.46E-03 -4.59E-02 -8.60E-02 -1.58E-01 1.86E-01
173 singlet -65.179638 4.09 32957 303.427 1.90E-03 1.11E-01 7.14E-02 3.95E-02 1.38E-01
174 singlet -65.179397 4.09 33010 302.941 2.44E-03 7.31E-02 1.11E-01 -8.06E-02 1.56E-01
175 singlet -65.179107 4.10 33074 302.358 2.89E-02 5.07E-01 1.67E-01 5.58E-02 5.36E-01
176 singlet -65.179000 4.10 33097 302.143 2.10E-03 4.75E-02 -6.53E-02 1.20E-01 1.44E-01
177 singlet -65.178328 4.12 33245 300.802 9.91E-02 9.85E-01 6.75E-02 7.57E-02 9.90E-01
178 singlet -65.178001 4.13 33316 300.155 6.30E-02 7.56E-01 2.25E-01 -2.19E-02 7.89E-01
179 singlet -65.177047 4.16 33526 298.281 1.10E-02 -3.12E-01 4.41E-02 -9.48E-02 3.29E-01
180 singlet -65.176946 4.16 33548 298.083 9.61E-03 2.81E-01 -5.74E-02 1.09E-01 3.07E-01
181 singlet -65.176903 4.16 33557 298.000 1.20E-03 -8.49E-02 6.16E-02 2.82E-02 1.08E-01
182 singlet -65.176182 4.18 33716 296.601 6.35E-03 2.09E-01 -6.37E-02 1.19E-01 2.49E-01
183 singlet -65.175764 4.19 33807 295.797 1.41E-02 -2.85E-01 -2.30E-01 -5.62E-02 3.70E-01
184 singlet -65.175530 4.20 33859 295.347 3.86E-03 5.32E-02 1.55E-01 -1.02E-01 1.93E-01
185 singlet -65.174839 4.22 34010 294.030 2.28E-03 4.59E-02 -1.01E-01 9.83E-02 1.48E-01
186 singlet -65.174605 4.22 34062 293.586 1.59E-03 8.43E-02 8.83E-02 -2.23E-02 1.24E-01
187 singlet -65.174516 4.23 34081 293.418 4.54E-03 -1.99E-01 -1.55E-02 6.16E-02 2.09E-01
188 singlet -65.174247 4.23 34140 292.911 1.45E-02 -2.96E-01 -2.27E-01 -2.96E-02 3.74E-01
189 singlet -65.174143 4.24 34163 292.716 3.56E-02 5.84E-01 -2.13E-02 2.87E-02 5.86E-01
190 singlet -65.173944 4.24 34207 292.342 9.07E-04 -4.95E-02 -7.90E-02 -5.91E-03 9.34E-02
191 singlet -65.173289 4.26 34351 291.119 4.53E-03 -2.07E-01 -9.95E-03 1.83E-02 2.08E-01
192 singlet -65.172819 4.27 34454 290.247 3.75E-02 -5.21E-01 -2.93E-01 2.38E-02 5.98E-01
193 singlet -65.172270 4.29 34574 289.236 2.47E-02 -4.74E-01 -1.11E-02 1.03E-01 4.85E-01
194 singlet -65.171301 4.31 34787 287.468 3.27E-02 4.63E-01 1.78E-01 2.52E-01 5.56E-01
195 singlet -65.171177 4.32 34814 287.242 8.67E-03 -9.64E-02 1.29E-01 -2.36E-01 2.86E-01
196 singlet -65.170950 4.32 34864 286.831 2.52E-03 -1.22E-01 7.34E-02 5.78E-02 1.54E-01
197 singlet -65.170929 4.32 34868 286.795 9.16E-03 -2.32E-01 -3.07E-02 -1.77E-01 2.94E-01
198 singlet -65.170780 4.33 34901 286.525 1.36E-03 -8.28E-02 -4.67E-02 -6.22E-02 1.13E-01
199 singlet -65.169455 4.36 35192 284.158 2.30E-03 -1.04E-01 -7.55E-02 -7.00E-02 1.46E-01
200 singlet -65.169399 4.36 35204 284.058 5.13E-03 -1.74E-01 -5.32E-02 -1.20E-01 2.19E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 0.36Osc. strength : 2.64E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 6.2730 93a 6.7390 91.13
92a 6.2730 94a 7.3989 4.38

2 singlet∆E (eV): 0.40Osc. strength : 3.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 5.8883 93a 6.7390 93.88
90a 5.9355 93a 6.7390 4.19

3 singlet∆E (eV): 0.44Osc. strength : 1.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 5.8883 93a 6.7390 4.78
90a 5.9355 93a 6.7390 90.43
91a 5.9620 93a 6.7390 4.2

4 singlet∆E (eV): 0.53Osc. strength : 3.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 5.9355 93a 6.7390 4.19
91a 5.9620 93a 6.7390 82.29
92a 6.2730 94a 7.3989 2.71
92a 6.2730 95a 7.5192 8.94

5 singlet∆E (eV): 0.55Osc. strength : 7.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 5.9620 93a 6.7390 2.19
91a 5.9620 94a 7.3989 1.08
92a 6.2730 93a 6.7390 5.01
92a 6.2730 94a 7.3989 91.03

6 singlet∆E (eV): 0.66Osc. strength : 8.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 5.9620 93a 6.7390 8.78
92a 6.2730 95a 7.5192 88.53

7 singlet∆E (eV): 0.99Osc. strength : 4.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 5.2985 93a 6.7390 5.55
88a 5.4000 93a 6.7390 90.97

8 singlet∆E (eV): 1.01Osc. strength : 3.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 5.2985 93a 6.7390 92.38
88a 5.4000 93a 6.7390 5.89

9 singlet∆E (eV): 1.04Osc. strength : 2.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 5.9355 94a 7.3989 2.53
91a 5.9620 94a 7.3989 93.58
92a 6.2730 94a 7.3989 1.26

10 singlet∆E (eV): 1.09Osc. strength : 1.65E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 5.8883 94a 7.3989 93.71
89a 5.8883 95a 7.5192 2.1
90a 5.9355 94a 7.3989 3.58

11 singlet∆E (eV): 1.15Osc. strength : 1.73E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 5.8883 94a 7.3989 2.86
90a 5.9355 94a 7.3989 79.66
91a 5.9620 94a 7.3989 2.66
91a 5.9620 95a 7.5192 13.87

12 singlet∆E (eV): 1.15Osc. strength : 2.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 5.9355 94a 7.3989 12.68
90a 5.9355 95a 7.5192 3.41
91a 5.9620 95a 7.5192 80.88

13 singlet∆E (eV): 1.23Osc. strength : 5.55E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 5.8883 94a 7.3989 2.15
89a 5.8883 95a 7.5192 74.44
90a 5.9355 95a 7.5192 22.38

14 singlet∆E (eV): 1.24Osc. strength : 5.43E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 5.8883 95a 7.5192 22.56
90a 5.9355 95a 7.5192 73.37
91a 5.9620 95a 7.5192 2.4

15 singlet∆E (eV): 1.34Osc. strength : 2.82E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a 4.7958 93a 6.7390 5.92
86a 4.9379 93a 6.7390 92.72

16 singlet∆E (eV): 1.42Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 6.2730 96a 8.3038 95.92

17 singlet∆E (eV): 1.45Osc. strength : 4.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a 4.7958 93a 6.7390 1.07
85a 4.8330 93a 6.7390 95.34

18 singlet∆E (eV): 1.48Osc. strength : 5.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a 4.6404 93a 6.7390 2.63
84a 4.7958 93a 6.7390 89.28
85a 4.8330 93a 6.7390 1.31
86a 4.9379 93a 6.7390 5.63

19 singlet∆E (eV): 1.59Osc. strength : 3.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 4.5279 93a 6.7390 2.36
82a 4.6404 93a 6.7390 79.39
83a 4.7086 93a 6.7390 7.62
84a 4.7958 93a 6.7390 1.82
88a 5.4000 94a 7.3989 6.41

20 singlet∆E (eV): 1.59Osc. strength : 1.76E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a 4.6404 93a 6.7390 7.79
87a 5.2985 94a 7.3989 15.23
88a 5.4000 94a 7.3989 74.97

21 singlet∆E (eV): 1.62Osc. strength : 3.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 4.5279 93a 6.7390 1.04
82a 4.6404 93a 6.7390 5.67
83a 4.7086 93a 6.7390 90.01

22 singlet∆E (eV): 1.67Osc. strength : 4.86E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 5.2985 94a 7.3989 74.37
88a 5.4000 94a 7.3989 13.87
88a 5.4000 95a 7.5192 7.82
92a 6.2730 97a 8.5323 2.83

23 singlet∆E (eV): 1.69Osc. strength : 4.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 5.2985 94a 7.3989 1.77
88a 5.4000 94a 7.3989 1.32
91a 5.9620 96a 8.3038 2.48
91a 5.9620 97a 8.5323 1.49
92a 6.2730 97a 8.5323 89.45

24 singlet∆E (eV): 1.71Osc. strength : 1.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 5.2985 94a 7.3989 6.97
87a 5.2985 95a 7.5192 1.85
88a 5.4000 94a 7.3989 1.03
88a 5.4000 95a 7.5192 88.8

25 singlet∆E (eV): 1.73Osc. strength : 8.20E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 4.5279 93a 6.7390 92.76
82a 4.6404 93a 6.7390 2.94
87a 5.2985 95a 7.5192 2.76

26 singlet∆E (eV): 1.78Osc. strength : 1.95E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 4.5279 93a 6.7390 2.74
87a 5.2985 95a 7.5192 94.06
88a 5.4000 95a 7.5192 1.61

27 singlet∆E (eV): 1.81Osc. strength : 1.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 5.9620 96a 8.3038 3.05
91a 5.9620 98a 8.6405 3.71
92a 6.2730 98a 8.6405 89.73

28 singlet∆E (eV): 1.90Osc. strength : 1.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 5.9355 96a 8.3038 1.39
91a 5.9620 96a 8.3038 89.48
92a 6.2730 97a 8.5323 3.41
92a 6.2730 98a 8.6405 2.97

29 singlet∆E (eV): 1.95Osc. strength : 2.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 5.8883 96a 8.3038 1.41
90a 5.9355 96a 8.3038 84.49
90a 5.9355 97a 8.5323 1.63
90a 5.9355 98a 8.6405 7.09
90a 5.9355 100a 9.0655 1.58
91a 5.9620 96a 8.3038 1.16

30 singlet∆E (eV): 1.97Osc. strength : 1.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 5.8883 96a 8.3038 80.92
89a 5.8883 97a 8.5323 10.99
89a 5.8883 99a 8.9506 1.51
89a 5.8883 101a 9.1216 1.27
90a 5.9355 96a 8.3038 1.2

31 singlet∆E (eV): 2.05Osc. strength : 6.86E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a 4.7958 94a 7.3989 5.29
85a 4.8330 94a 7.3989 1.96
86a 4.9379 94a 7.3989 88.96
92a 6.2730 99a 8.9506 1.05

32 singlet∆E (eV): 2.06Osc. strength : 4.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.9379 94a 7.3989 1.05
90a 5.9355 96a 8.3038 1.08
90a 5.9355 98a 8.6405 1.95
91a 5.9620 97a 8.5323 21.89
91a 5.9620 98a 8.6405 2.54
91a 5.9620 99a 8.9506 2.28
91a 5.9620 100a 9.0655 6.05
92a 6.2730 99a 8.9506 55.02
92a 6.2730 101a 9.1216 2.38

33 singlet∆E (eV): 2.07Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 5.9355 96a 8.3038 9.98
90a 5.9355 97a 8.5323 6.67
90a 5.9355 98a 8.6405 45.74
90a 5.9355 100a 9.0655 15.47
90a 5.9355 101a 9.1216 3.79
90a 5.9355 102a 9.2795 1.72
91a 5.9620 98a 8.6405 3.47
91a 5.9620 101a 9.1216 1.04
92a 6.2730 99a 8.9506 3.99
92a 6.2730 100a 9.0655 1.03

34 singlet∆E (eV): 2.10Osc. strength : 1.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a 4.7958 94a 7.3989 1.08
85a 4.8330 94a 7.3989 21.25
90a 5.9355 97a 8.5323 1.16
91a 5.9620 97a 8.5323 55.17
91a 5.9620 100a 9.0655 1.73
92a 6.2730 97a 8.5323 1.2
92a 6.2730 99a 8.9506 13.4
92a 6.2730 100a 9.0655 1.1

35 singlet∆E (eV): 2.11Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a 4.7958 94a 7.3989 1.94
85a 4.8330 94a 7.3989 48.5
90a 5.9355 98a 8.6405 2.38
91a 5.9620 97a 8.5323 7.4
91a 5.9620 98a 8.6405 2.9
91a 5.9620 99a 8.9506 1.21
91a 5.9620 100a 9.0655 3.11
91a 5.9620 101a 9.1216 2.33
92a 6.2730 99a 8.9506 1.7
92a 6.2730 100a 9.0655 21.6

36 singlet∆E (eV): 2.11Osc. strength : 2.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.8330 94a 7.3989 22.47
88a 5.4000 100a 9.0655 1.18
90a 5.9355 97a 8.5323 1.09
90a 5.9355 98a 8.6405 2.76
91a 5.9620 97a 8.5323 6.4
91a 5.9620 98a 8.6405 9.09
91a 5.9620 99a 8.9506 3.54
91a 5.9620 100a 9.0655 1.01
91a 5.9620 101a 9.1216 5.98
92a 6.2730 98a 8.6405 1.76

37 singlet∆E (eV): 2.15Osc. strength : 3.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a 4.7958 94a 7.3989 3.38
86a 4.9379 95a 7.5192 18.87
89a 5.8883 96a 8.3038 10.99
89a 5.8883 97a 8.5323 57.27
89a 5.8883 99a 8.9506 3.4
89a 5.8883 100a 9.0655 1.04
90a 5.9355 97a 8.5323 1.76

38 singlet∆E (eV): 2.16Osc. strength : 2.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a 4.7958 94a 7.3989 7.75
86a 4.9379 95a 7.5192 66.2
89a 5.8883 96a 8.3038 4.57
89a 5.8883 97a 8.5323 13.88
89a 5.8883 99a 8.9506 1.82
90a 5.9355 97a 8.5323 1.18

39 singlet∆E (eV): 2.19Osc. strength : 1.07E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a 4.6404 94a 7.3989 4.25
84a 4.7958 94a 7.3989 70.84
85a 4.8330 94a 7.3989 3.28
86a 4.9379 94a 7.3989 5.17
86a 4.9379 95a 7.5192 10.29
90a 5.9355 97a 8.5323 1.65
91a 5.9620 98a 8.6405 1.5

40 singlet∆E (eV): 2.19Osc. strength : 5.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a 4.7958 94a 7.3989 1.25
85a 4.8330 95a 7.5192 1.33
89a 5.8883 97a 8.5323 1.16
89a 5.8883 99a 8.9506 1.07
89a 5.8883 100a 9.0655 1.11
89a 5.8883 101a 9.1216 2.53
90a 5.9355 98a 8.6405 1.04
90a 5.9355 100a 9.0655 1.3
91a 5.9620 98a 8.6405 26
91a 5.9620 99a 8.9506 1.12

41 singlet∆E (eV): 2.20Osc. strength : 6.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a 4.7958 94a 7.3989 1.88
89a 5.8883 97a 8.5323 3.04
90a 5.9355 97a 8.5323 50.53
90a 5.9355 99a 8.9506 1.72
90a 5.9355 100a 9.0655 15.89
90a 5.9355 101a 9.1216 4.75
90a 5.9355 102a 9.2795 1.45
91a 5.9620 97a 8.5323 1.17
91a 5.9620 98a 8.6405 4.28
91a 5.9620 100a 9.0655 4.3

42 singlet∆E (eV): 2.20Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 5.8883 99a 8.9506 1.51
89a 5.8883 100a 9.0655 1.25
89a 5.8883 101a 9.1216 2.83
90a 5.9355 97a 8.5323 10.94
90a 5.9355 100a 9.0655 2.12
91a 5.9620 97a 8.5323 1.45
91a 5.9620 98a 8.6405 43.08
91a 5.9620 100a 9.0655 6.33
92a 6.2730 99a 8.9506 1.74
92a 6.2730 100a 9.0655 5.12

43 singlet∆E (eV): 2.22Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.8330 95a 7.5192 7.86
89a 5.8883 97a 8.5323 9.02
89a 5.8883 99a 8.9506 16.99
89a 5.8883 100a 9.0655 18.24
89a 5.8883 101a 9.1216 33.74
91a 5.9620 100a 9.0655 1.2
92a 6.2730 101a 9.1216 5.98

44 singlet∆E (eV): 2.22Osc. strength : 1.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a 4.7958 95a 7.5192 1.79
85a 4.8330 95a 7.5192 86.59
89a 5.8883 99a 8.9506 1.28
89a 5.8883 100a 9.0655 1.46
89a 5.8883 101a 9.1216 2.49
92a 6.2730 101a 9.1216 2.51

45 singlet∆E (eV): 2.25Osc. strength : 9.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 5.9355 97a 8.5323 19.84
90a 5.9355 98a 8.6405 36.01
90a 5.9355 99a 8.9506 1.21
90a 5.9355 100a 9.0655 27.09
90a 5.9355 101a 9.1216 8.15
90a 5.9355 102a 9.2795 2.4

46 singlet∆E (eV): 2.29Osc. strength : 1.99E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a 4.6404 94a 7.3989 10.63
83a 4.7086 94a 7.3989 83.73
84a 4.7958 95a 7.5192 3.5

47 singlet∆E (eV): 2.30Osc. strength : 6.26E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 4.5279 94a 7.3989 1.05
82a 4.6404 94a 7.3989 42.73
84a 4.7958 94a 7.3989 1.79
84a 4.7958 95a 7.5192 49.93
85a 4.8330 95a 7.5192 1.64

48 singlet∆E (eV): 2.30Osc. strength : 5.79E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 4.5279 94a 7.3989 1.99
82a 4.6404 94a 7.3989 38.18
83a 4.7086 94a 7.3989 12.98
84a 4.7958 94a 7.3989 2.03
84a 4.7958 95a 7.5192 39.84

49 singlet∆E (eV): 2.36Osc. strength : 1.72E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 5.8883 98a 8.6405 97.37

50 singlet∆E (eV): 2.37Osc. strength : 4.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 5.9620 100a 9.0655 1.98
91a 5.9620 101a 9.1216 1.5
92a 6.2730 100a 9.0655 2.32
92a 6.2730 101a 9.1216 2.6
92a 6.2730 102a 9.2795 84.33

51 singlet∆E (eV): 2.39Osc. strength : 7.55E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a 4.6404 95a 7.5192 1.11
83a 4.7086 95a 7.5192 96.26

52 singlet∆E (eV): 2.43Osc. strength : 9.52E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 4.5279 94a 7.3989 4.41
82a 4.6404 95a 7.5192 91.9
83a 4.7086 95a 7.5192 1.24

53 singlet∆E (eV): 2.45Osc. strength : 7.66E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 4.5279 94a 7.3989 16.24
88a 5.4000 96a 8.3038 78.24

54 singlet∆E (eV): 2.45Osc. strength : 1.69E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 4.5279 94a 7.3989 73.62
82a 4.6404 94a 7.3989 2.25
82a 4.6404 95a 7.5192 3.44
88a 5.4000 96a 8.3038 16.89

55 singlet∆E (eV): 2.51Osc. strength : 4.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 5.2985 96a 8.3038 30.72
90a 5.9355 99a 8.9506 1.73
91a 5.9620 99a 8.9506 55.98
92a 6.2730 99a 8.9506 2.24
92a 6.2730 100a 9.0655 4.83

56 singlet∆E (eV): 2.52Osc. strength : 1.00E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 5.2985 96a 8.3038 60.29
91a 5.9620 99a 8.9506 26.37
91a 5.9620 101a 9.1216 1.47
92a 6.2730 103a 9.4300 4.95

57 singlet∆E (eV): 2.55Osc. strength : 3.70E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 4.5279 95a 7.5192 95.76

58 singlet∆E (eV): 2.55Osc. strength : 8.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 5.2985 96a 8.3038 5.45
88a 5.4000 100a 9.0655 1.25
91a 5.9620 99a 8.9506 1.08
91a 5.9620 100a 9.0655 1.89
91a 5.9620 101a 9.1216 6.23
91a 5.9620 102a 9.2795 2.11
92a 6.2730 100a 9.0655 5.46
92a 6.2730 102a 9.2795 2.98
92a 6.2730 103a 9.4300 69.26

59 singlet∆E (eV): 2.58Osc. strength : 6.25E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 5.8883 97a 8.5323 1.21
89a 5.8883 99a 8.9506 65.74
89a 5.8883 100a 9.0655 2.82
89a 5.8883 101a 9.1216 24.79
90a 5.9355 99a 8.9506 3.17

60 singlet∆E (eV): 2.62Osc. strength : 9.80E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 5.4000 97a 8.5323 5.28
88a 5.4000 98a 8.6405 1.08
88a 5.4000 101a 9.1216 2.26
90a 5.9355 100a 9.0655 2.14
91a 5.9620 100a 9.0655 46.34
91a 5.9620 101a 9.1216 5.68
91a 5.9620 102a 9.2795 1.41
92a 6.2730 99a 8.9506 2.12
92a 6.2730 101a 9.1216 21.73
92a 6.2730 102a 9.2795 2.56

61 singlet∆E (eV): 2.63Osc. strength : 2.11E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 5.8883 99a 8.9506 2.93
90a 5.9355 99a 8.9506 80.18
90a 5.9355 101a 9.1216 4.41
90a 5.9355 102a 9.2795 4.91
91a 5.9620 99a 8.9506 2.79

62 singlet∆E (eV): 2.63Osc. strength : 2.55E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a 3.6253 93a 6.7390 1.78
88a 5.4000 97a 8.5323 84.99
88a 5.4000 98a 8.6405 1.17
91a 5.9620 100a 9.0655 4.25
92a 6.2730 101a 9.1216 1.43

63 singlet∆E (eV): 2.64Osc. strength : 3.57E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a 3.4871 93a 6.7390 5.41
80a 3.6253 93a 6.7390 91.72
88a 5.4000 97a 8.5323 1.93

64 singlet∆E (eV): 2.67Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 5.4000 98a 8.6405 3.53
88a 5.4000 100a 9.0655 2.65
90a 5.9355 101a 9.1216 2.29
91a 5.9620 100a 9.0655 3.78
91a 5.9620 101a 9.1216 49.86
92a 6.2730 100a 9.0655 13.02
92a 6.2730 101a 9.1216 1.22
92a 6.2730 102a 9.2795 2.41
92a 6.2730 103a 9.4300 16.08

65 singlet∆E (eV): 2.71Osc. strength : 2.44E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 5.2985 97a 8.5323 94.62
87a 5.2985 98a 8.6405 1.68

66 singlet∆E (eV): 2.73Osc. strength : 5.68E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 5.2985 98a 8.6405 2.05
88a 5.4000 97a 8.5323 1.67
88a 5.4000 98a 8.6405 84.54
91a 5.9620 100a 9.0655 1.39
91a 5.9620 101a 9.1216 2.63
91a 5.9620 102a 9.2795 2.93

67 singlet∆E (eV): 2.79Osc. strength : 7.13E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a 3.4871 93a 6.7390 3.17
87a 5.2985 98a 8.6405 2
88a 5.4000 98a 8.6405 3.4
90a 5.9355 100a 9.0655 2.09
90a 5.9355 102a 9.2795 3.03
91a 5.9620 101a 9.1216 1.12
91a 5.9620 102a 9.2795 48.44
92a 6.2730 101a 9.1216 1.57
92a 6.2730 103a 9.4300 3.63
92a 6.2730 104a 9.6797 21.68

68 singlet∆E (eV): 2.79Osc. strength : 1.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a 3.4871 93a 6.7390 3.23
90a 5.9355 99a 8.9506 3.97
90a 5.9355 100a 9.0655 11.01
90a 5.9355 102a 9.2795 66.92
90a 5.9355 103a 9.4300 3.12
91a 5.9620 100a 9.0655 1.05
92a 6.2730 104a 9.6797 4.82

69 singlet∆E (eV): 2.79Osc. strength : 8.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a 3.4871 93a 6.7390 87.18
80a 3.6253 93a 6.7390 5.08
90a 5.9355 102a 9.2795 1.61
91a 5.9620 102a 9.2795 1.84
92a 6.2730 104a 9.6797 1.73

70 singlet∆E (eV): 2.81Osc. strength : 5.11E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 5.2985 97a 8.5323 1.59
87a 5.2985 98a 8.6405 88.59
88a 5.4000 98a 8.6405 1.36
91a 5.9620 102a 9.2795 3.1

71 singlet∆E (eV): 2.83Osc. strength : 2.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 5.9355 102a 9.2795 2.62
91a 5.9620 102a 9.2795 25.6
91a 5.9620 103a 9.4300 1.51
92a 6.2730 104a 9.6797 58.24

72 singlet∆E (eV): 2.87Osc. strength : 1.54E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 5.8883 99a 8.9506 2.04
89a 5.8883 100a 9.0655 59.14
89a 5.8883 101a 9.1216 19.65
89a 5.8883 102a 9.2795 7.59
90a 5.9355 101a 9.1216 7.61

73 singlet∆E (eV): 2.87Osc. strength : 4.03E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 5.8883 100a 9.0655 3.28
89a 5.8883 101a 9.1216 4.67
90a 5.9355 99a 8.9506 1.4
90a 5.9355 100a 9.0655 16.31
90a 5.9355 101a 9.1216 63.6
90a 5.9355 102a 9.2795 5.24
91a 5.9620 101a 9.1216 2.82

74 singlet∆E (eV): 2.89Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.8330 96a 8.3038 1.04
85a 4.8330 97a 8.5323 1.45
86a 4.9379 96a 8.3038 89.53
86a 4.9379 98a 8.6405 1.84

75 singlet∆E (eV): 2.92Osc. strength : 5.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a 4.7958 96a 8.3038 1.31
84a 4.7958 97a 8.5323 1.26
85a 4.8330 96a 8.3038 65.33
85a 4.8330 97a 8.5323 23.18
86a 4.9379 96a 8.3038 2.2
86a 4.9379 97a 8.5323 1.12

76 singlet∆E (eV): 2.94Osc. strength : 4.29E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 5.8883 100a 9.0655 5.02
89a 5.8883 102a 9.2795 57.21
89a 5.8883 103a 9.4300 23.26
89a 5.8883 104a 9.6797 2.81
89a 5.8883 105a 9.8991 1.49
91a 5.9620 103a 9.4300 5.07

77 singlet∆E (eV): 2.97Osc. strength : 7.25E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 5.4000 100a 9.0655 1.82
88a 5.4000 101a 9.1216 1.48
89a 5.8883 102a 9.2795 4.04
90a 5.9355 103a 9.4300 3.18
91a 5.9620 103a 9.4300 78.08
92a 6.2730 104a 9.6797 1.37

78 singlet∆E (eV): 3.01Osc. strength : 3.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 4.7086 96a 8.3038 8.26
83a 4.7086 98a 8.6405 2.22
84a 4.7958 96a 8.3038 26.83
86a 4.9379 97a 8.5323 17.47
86a 4.9379 98a 8.6405 3.59
91a 5.9620 102a 9.2795 1.48
91a 5.9620 104a 9.6797 2.45
92a 6.2730 105a 9.8991 16.23
92a 6.2730 106a 9.9302 11.54

79 singlet∆E (eV): 3.02Osc. strength : 1.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 4.7086 96a 8.3038 2.75
84a 4.7958 96a 8.3038 23.44
86a 4.9379 97a 8.5323 5.58
86a 4.9379 98a 8.6405 1.16
87a 5.2985 99a 8.9506 1.12
88a 5.4000 99a 8.9506 1.41
91a 5.9620 102a 9.2795 1.64
91a 5.9620 104a 9.6797 4.36
91a 5.9620 105a 9.8991 1.79
92a 6.2730 104a 9.6797 1.19

80 singlet∆E (eV): 3.04Osc. strength : 3.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 5.2985 99a 8.9506 1.94
87a 5.2985 100a 9.0655 6.54
88a 5.4000 99a 8.9506 75.62
88a 5.4000 100a 9.0655 4.52
88a 5.4000 101a 9.1216 1.05
91a 5.9620 100a 9.0655 2.32
92a 6.2730 106a 9.9302 1.27

81 singlet∆E (eV): 3.05Osc. strength : 1.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a 4.6404 96a 8.3038 1.73
83a 4.7086 96a 8.3038 30.7
83a 4.7086 97a 8.5323 1.12
83a 4.7086 98a 8.6405 5.55
84a 4.7958 96a 8.3038 32.63
85a 4.8330 96a 8.3038 4.08
86a 4.9379 97a 8.5323 11.02
86a 4.9379 98a 8.6405 3.36
91a 5.9620 103a 9.4300 1.22
92a 6.2730 105a 9.8991 2.17

82 singlet∆E (eV): 3.06Osc. strength : 8.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 6.2730 105a 9.8991 33.97
92a 6.2730 106a 9.9302 61

83 singlet∆E (eV): 3.07Osc. strength : 2.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.9379 98a 8.6405 1.01
87a 5.2985 99a 8.9506 5.71
88a 5.4000 100a 9.0655 5.8
89a 5.8883 102a 9.2795 1.37
90a 5.9355 102a 9.2795 3.42
90a 5.9355 103a 9.4300 73.24

84 singlet∆E (eV): 3.07Osc. strength : 6.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 4.7086 96a 8.3038 1.34
87a 5.2985 99a 8.9506 30.36
87a 5.2985 101a 9.1216 5.46
88a 5.4000 100a 9.0655 34.18
90a 5.9355 103a 9.4300 10.99
91a 5.9620 101a 9.1216 3.87
91a 5.9620 103a 9.4300 3.23
92a 6.2730 105a 9.8991 1.98

85 singlet∆E (eV): 3.08Osc. strength : 5.32E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a 4.6404 96a 8.3038 6.59
83a 4.7086 96a 8.3038 5.02
83a 4.7086 97a 8.5323 1.08
85a 4.8330 97a 8.5323 1.07
86a 4.9379 97a 8.5323 8.18
89a 5.8883 100a 9.0655 1.96
89a 5.8883 101a 9.1216 1.8
89a 5.8883 102a 9.2795 12.34
89a 5.8883 103a 9.4300 51.64
89a 5.8883 105a 9.8991 1.31

86 singlet∆E (eV): 3.09Osc. strength : 1.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a 4.6404 96a 8.3038 12.65
83a 4.7086 96a 8.3038 15.91
83a 4.7086 97a 8.5323 2.43
83a 4.7086 98a 8.6405 1.04
85a 4.8330 96a 8.3038 5.43
85a 4.8330 97a 8.5323 6.99
86a 4.9379 96a 8.3038 1.36
86a 4.9379 97a 8.5323 23.09
89a 5.8883 102a 9.2795 3.69
89a 5.8883 103a 9.4300 18.76

87 singlet∆E (eV): 3.11Osc. strength : 5.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 4.7086 96a 8.3038 11.02
84a 4.7958 96a 8.3038 6.09
84a 4.7958 98a 8.6405 1.37
85a 4.8330 96a 8.3038 11.6
85a 4.8330 97a 8.5323 33.38
86a 4.9379 97a 8.5323 4.77
86a 4.9379 98a 8.6405 13.28
87a 5.2985 99a 8.9506 3.01
87a 5.2985 100a 9.0655 1.82
88a 5.4000 99a 8.9506 1.24

88 singlet∆E (eV): 3.12Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 4.7086 96a 8.3038 5
83a 4.7086 97a 8.5323 1.33
83a 4.7086 98a 8.6405 5.43
84a 4.7958 97a 8.5323 6.25
84a 4.7958 98a 8.6405 2.35
85a 4.8330 96a 8.3038 2.73
85a 4.8330 97a 8.5323 7.41
85a 4.8330 98a 8.6405 1.24
86a 4.9379 96a 8.3038 1.56
86a 4.9379 97a 8.5323 7.32

89 singlet∆E (eV): 3.14Osc. strength : 9.58E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a 4.6404 96a 8.3038 3.42
84a 4.7958 96a 8.3038 1.55
85a 4.8330 96a 8.3038 2.36
85a 4.8330 97a 8.5323 11.43
86a 4.9379 97a 8.5323 1.47
87a 5.2985 99a 8.9506 15.82
87a 5.2985 100a 9.0655 10.77
88a 5.4000 99a 8.9506 13.32
88a 5.4000 100a 9.0655 6.69
88a 5.4000 101a 9.1216 23.66

90 singlet∆E (eV): 3.15Osc. strength : 9.58E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 4.5279 96a 8.3038 1.95
82a 4.6404 96a 8.3038 64.27
82a 4.6404 98a 8.6405 1.11
83a 4.7086 96a 8.3038 4.31
84a 4.7958 96a 8.3038 1.96
84a 4.7958 97a 8.5323 1.54
85a 4.8330 96a 8.3038 3.22
85a 4.8330 97a 8.5323 2.87
86a 4.9379 97a 8.5323 10.94
87a 5.2985 99a 8.9506 1.51

91 singlet∆E (eV): 3.16Osc. strength : 1.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 5.2985 99a 8.9506 32.78
87a 5.2985 100a 9.0655 6.44
87a 5.2985 101a 9.1216 22.98
88a 5.4000 100a 9.0655 9.36
88a 5.4000 101a 9.1216 13.22
91a 5.9620 101a 9.1216 1.49
91a 5.9620 104a 9.6797 4.71
92a 6.2730 105a 9.8991 1.22

92 singlet∆E (eV): 3.19Osc. strength : 2.12E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 5.8883 102a 9.2795 8.99
89a 5.8883 104a 9.6797 60.62
89a 5.8883 105a 9.8991 12.59
89a 5.8883 106a 9.9302 9.05
89a 5.8883 110a 10.4748 1.82

93 singlet∆E (eV): 3.21Osc. strength : 4.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 4.5279 96a 8.3038 15.48
81a 4.5279 97a 8.5323 1.78
81a 4.5279 98a 8.6405 1.48
82a 4.6404 96a 8.3038 1.6
83a 4.7086 96a 8.3038 4.23
83a 4.7086 97a 8.5323 2.18
83a 4.7086 98a 8.6405 10
84a 4.7958 97a 8.5323 51.52
84a 4.7958 98a 8.6405 3.53
85a 4.8330 97a 8.5323 2.71

94 singlet∆E (eV): 3.22Osc. strength : 5.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 5.2985 100a 9.0655 1.11
87a 5.2985 101a 9.1216 3.05
88a 5.4000 101a 9.1216 3.23
88a 5.4000 102a 9.2795 1.32
90a 5.9355 104a 9.6797 1.96
91a 5.9620 104a 9.6797 63.45
92a 6.2730 105a 9.8991 3.45
92a 6.2730 106a 9.9302 3.58
92a 6.2730 107a 10.1552 8.95
92a 6.2730 110a 10.4748 1.33

95 singlet∆E (eV): 3.26Osc. strength : 1.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 4.5279 97a 8.5323 1.5
81a 4.5279 98a 8.6405 1.03
82a 4.6404 96a 8.3038 2.2
82a 4.6404 98a 8.6405 2.03
83a 4.7086 96a 8.3038 4.31
83a 4.7086 97a 8.5323 6.64
83a 4.7086 98a 8.6405 36.52
84a 4.7958 96a 8.3038 1.23
84a 4.7958 97a 8.5323 15.4
84a 4.7958 98a 8.6405 12.67

96 singlet∆E (eV): 3.28Osc. strength : 2.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 5.2985 102a 9.2795 6.57
88a 5.4000 102a 9.2795 40.05
91a 5.9620 104a 9.6797 7.66
91a 5.9620 105a 9.8991 3.05
92a 6.2730 107a 10.1552 29.67
92a 6.2730 108a 10.2452 2.5

97 singlet∆E (eV): 3.29Osc. strength : 9.17E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 4.5279 96a 8.3038 45.95
81a 4.5279 97a 8.5323 1.42
83a 4.7086 97a 8.5323 1.85
84a 4.7958 97a 8.5323 9.52
84a 4.7958 98a 8.6405 1.6
87a 5.2985 102a 9.2795 1.79
88a 5.4000 102a 9.2795 6.06
91a 5.9620 104a 9.6797 2.22
92a 6.2730 107a 10.1552 20.52

98 singlet∆E (eV): 3.30Osc. strength : 2.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 4.5279 96a 8.3038 23.13
82a 4.6404 97a 8.5323 1.44
83a 4.7086 98a 8.6405 2.98
84a 4.7958 97a 8.5323 6.59
87a 5.2985 102a 9.2795 4.27
88a 5.4000 102a 9.2795 19.21
91a 5.9620 104a 9.6797 1.33
92a 6.2730 107a 10.1552 29.72
92a 6.2730 108a 10.2452 1.11

99 singlet∆E (eV): 3.31Osc. strength : 8.55E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 5.9355 104a 9.6797 84.22
90a 5.9355 106a 9.9302 2.16
91a 5.9620 104a 9.6797 2.05

100 singlet∆E (eV): 3.32Osc. strength : 3.67E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 4.5279 98a 8.6405 1.16
82a 4.6404 97a 8.5323 4.41
82a 4.6404 98a 8.6405 10.06
83a 4.7086 98a 8.6405 6.44
84a 4.7958 98a 8.6405 36.26
85a 4.8330 98a 8.6405 20.41
86a 4.9379 98a 8.6405 7.66
90a 5.9355 104a 9.6797 2.67
92a 6.2730 107a 10.1552 1.42

101 singlet∆E (eV): 3.35Osc. strength : 1.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a 3.4871 94a 7.3989 3.59
80a 3.6253 94a 7.3989 43.54
81a 4.5279 96a 8.3038 1.86
82a 4.6404 97a 8.5323 15.2
82a 4.6404 98a 8.6405 1.17
83a 4.7086 97a 8.5323 17.93
84a 4.7958 98a 8.6405 1.83
86a 4.9379 98a 8.6405 1.13
87a 5.2985 100a 9.0655 4.05
88a 5.4000 101a 9.1216 2.82

102 singlet∆E (eV): 3.36Osc. strength : 2.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a 3.4871 94a 7.3989 2.14
80a 3.6253 94a 7.3989 29.9
83a 4.7086 97a 8.5323 6.08
87a 5.2985 100a 9.0655 30.04
87a 5.2985 102a 9.2795 1.36
88a 5.4000 101a 9.1216 13.68
88a 5.4000 102a 9.2795 1.96
91a 5.9620 105a 9.8991 1.96
91a 5.9620 106a 9.9302 1.88
92a 6.2730 107a 10.1552 1.61

103 singlet∆E (eV): 3.36Osc. strength : 4.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a 3.6253 94a 7.3989 10.32
81a 4.5279 96a 8.3038 1.76
82a 4.6404 97a 8.5323 4.06
83a 4.7086 97a 8.5323 11.32
84a 4.7958 98a 8.6405 1.6
85a 4.8330 98a 8.6405 4.98
87a 5.2985 100a 9.0655 8.4
87a 5.2985 101a 9.1216 4.25
87a 5.2985 102a 9.2795 1.19
88a 5.4000 100a 9.0655 1.51

104 singlet∆E (eV): 3.36Osc. strength : 6.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a 3.6253 94a 7.3989 3.87
81a 4.5279 96a 8.3038 1.97
82a 4.6404 97a 8.5323 5.62
82a 4.6404 98a 8.6405 1.15
83a 4.7086 97a 8.5323 8.34
84a 4.7958 98a 8.6405 6.24
85a 4.8330 98a 8.6405 3.33
86a 4.9379 98a 8.6405 1.04
87a 5.2985 100a 9.0655 8.02
87a 5.2985 101a 9.1216 5.05

105 singlet∆E (eV): 3.37Osc. strength : 1.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a 3.6253 94a 7.3989 2.26
82a 4.6404 97a 8.5323 3.56
83a 4.7086 97a 8.5323 5.29
83a 4.7086 98a 8.6405 2.67
84a 4.7958 98a 8.6405 19.04
85a 4.8330 98a 8.6405 55.59
87a 5.2985 100a 9.0655 1.56
87a 5.2985 102a 9.2795 1.46
91a 5.9620 105a 9.8991 1.06
92a 6.2730 108a 10.2452 1.19

106 singlet∆E (eV): 3.37Osc. strength : 4.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a 4.7958 98a 8.6405 1.08
85a 4.8330 98a 8.6405 2.07
87a 5.2985 101a 9.1216 39.49
87a 5.2985 102a 9.2795 8.76
88a 5.4000 100a 9.0655 12.76
88a 5.4000 101a 9.1216 10.19
88a 5.4000 102a 9.2795 1.02
91a 5.9620 105a 9.8991 1.8
92a 6.2730 108a 10.2452 13.41

107 singlet∆E (eV): 3.40Osc. strength : 5.98E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a 3.6253 94a 7.3989 1.27
81a 4.5279 97a 8.5323 1.6
82a 4.6404 96a 8.3038 1.34
82a 4.6404 97a 8.5323 38.88
82a 4.6404 98a 8.6405 8.88
83a 4.7086 97a 8.5323 22.72
83a 4.7086 98a 8.6405 15.24
84a 4.7958 98a 8.6405 1.55
85a 4.8330 98a 8.6405 2.8
86a 4.9379 98a 8.6405 2.27

108 singlet∆E (eV): 3.41Osc. strength : 1.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.8330 98a 8.6405 1.01
87a 5.2985 100a 9.0655 8.13
87a 5.2985 101a 9.1216 6.94
87a 5.2985 102a 9.2795 6.35
87a 5.2985 103a 9.4300 1.67
88a 5.4000 100a 9.0655 2.62
88a 5.4000 103a 9.4300 3.2
91a 5.9620 104a 9.6797 1.37
91a 5.9620 105a 9.8991 33.07
91a 5.9620 106a 9.9302 16.1

109 singlet∆E (eV): 3.43Osc. strength : 8.00E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a 3.6253 95a 7.5192 3.33
81a 4.5279 97a 8.5323 1.62
82a 4.6404 97a 8.5323 18.98
82a 4.6404 98a 8.6405 59.1
83a 4.7086 97a 8.5323 3.16
83a 4.7086 98a 8.6405 1.01
85a 4.8330 98a 8.6405 1.52
89a 5.8883 104a 9.6797 1.14
89a 5.8883 105a 9.8991 1.78

110 singlet∆E (eV): 3.43Osc. strength : 4.62E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a 4.6404 98a 8.6405 3.16
87a 5.2985 101a 9.1216 1.26
87a 5.2985 102a 9.2795 9.98
87a 5.2985 103a 9.4300 5.26
88a 5.4000 102a 9.2795 2.61
88a 5.4000 103a 9.4300 5.14
89a 5.8883 104a 9.6797 19.63
89a 5.8883 105a 9.8991 25.22
89a 5.8883 106a 9.9302 14.52
91a 5.9620 106a 9.9302 1.39

111 singlet∆E (eV): 3.44Osc. strength : 8.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a 4.6404 98a 8.6405 1.12
86a 4.9379 99a 8.9506 1.61
87a 5.2985 101a 9.1216 2.09
87a 5.2985 102a 9.2795 18.89
87a 5.2985 103a 9.4300 10.29
88a 5.4000 102a 9.2795 6.59
88a 5.4000 103a 9.4300 12.38
89a 5.8883 104a 9.6797 7.1
89a 5.8883 105a 9.8991 10.65
89a 5.8883 106a 9.9302 6.8

112 singlet∆E (eV): 3.45Osc. strength : 2.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a 3.6253 95a 7.5192 1.1
81a 4.5279 96a 8.3038 2.3
81a 4.5279 97a 8.5323 59.99
82a 4.6404 98a 8.6405 1.6
83a 4.7086 97a 8.5323 1.33
83a 4.7086 98a 8.6405 1.03
84a 4.7958 97a 8.5323 1.58
84a 4.7958 99a 8.9506 2.2
85a 4.8330 99a 8.9506 4.08
86a 4.9379 99a 8.9506 16.83

113 singlet∆E (eV): 3.47Osc. strength : 1.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a 3.4871 94a 7.3989 3.57
79a 3.4871 95a 7.5192 2.01
80a 3.6253 95a 7.5192 73.11
81a 4.5279 97a 8.5323 4.77
85a 4.8330 99a 8.9506 1.39
91a 5.9620 105a 9.8991 3.89
91a 5.9620 106a 9.9302 5.1

114 singlet∆E (eV): 3.47Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a 3.4871 94a 7.3989 1.9
80a 3.6253 95a 7.5192 11.19
81a 4.5279 97a 8.5323 7.77
82a 4.6404 97a 8.5323 1.5
82a 4.6404 98a 8.6405 1.63
84a 4.7958 100a 9.0655 1.76
85a 4.8330 99a 8.9506 5.17
86a 4.9379 99a 8.9506 25.05
86a 4.9379 100a 9.0655 1.8
91a 5.9620 105a 9.8991 8.84

115 singlet∆E (eV): 3.47Osc. strength : 2.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a 3.6253 95a 7.5192 1.12
81a 4.5279 97a 8.5323 9.06
84a 4.7958 100a 9.0655 1.45
85a 4.8330 99a 8.9506 5.82
86a 4.9379 99a 8.9506 19.37
87a 5.2985 102a 9.2795 1.01
91a 5.9620 105a 9.8991 14.24
91a 5.9620 106a 9.9302 31.71
92a 6.2730 108a 10.2452 2.32
92a 6.2730 109a 10.4440 1.69

116 singlet∆E (eV): 3.49Osc. strength : 6.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a 4.7958 99a 8.9506 1.52
84a 4.7958 100a 9.0655 4.38
85a 4.8330 99a 8.9506 54.19
86a 4.9379 99a 8.9506 6.86
86a 4.9379 100a 9.0655 15.8
86a 4.9379 101a 9.1216 2.22
91a 5.9620 107a 10.1552 1.41

117 singlet∆E (eV): 3.51Osc. strength : 2.86E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a 3.4871 94a 7.3989 74.04
80a 3.6253 94a 7.3989 5.64
80a 3.6253 95a 7.5192 5.02
84a 4.7958 99a 8.9506 2.8
86a 4.9379 100a 9.0655 6.74

118 singlet∆E (eV): 3.51Osc. strength : 1.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a 3.4871 94a 7.3989 11.27
81a 4.5279 97a 8.5323 1.57
84a 4.7958 99a 8.9506 17.66
84a 4.7958 101a 9.1216 4.71
85a 4.8330 99a 8.9506 5.82
85a 4.8330 101a 9.1216 2.61
86a 4.9379 99a 8.9506 5.23
86a 4.9379 100a 9.0655 36.27
88a 5.4000 103a 9.4300 1.94

119 singlet∆E (eV): 3.52Osc. strength : 6.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.8330 99a 8.9506 1.6
88a 5.4000 103a 9.4300 5.55
90a 5.9355 105a 9.8991 3.68
90a 5.9355 107a 10.1552 1.1
91a 5.9620 105a 9.8991 4.53
91a 5.9620 107a 10.1552 14.55
91a 5.9620 108a 10.2452 3.07
92a 6.2730 109a 10.4440 51.81
92a 6.2730 112a 10.6766 2.01

120 singlet∆E (eV): 3.54Osc. strength : 2.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.9379 100a 9.0655 2.3
88a 5.4000 103a 9.4300 2.93
90a 5.9355 105a 9.8991 39.37
90a 5.9355 106a 9.9302 19.96
90a 5.9355 107a 10.1552 3.01
90a 5.9355 108a 10.2452 15.58
90a 5.9355 109a 10.4440 1.31
90a 5.9355 110a 10.4748 1.47
90a 5.9355 111a 10.6389 1.06
90a 5.9355 114a 10.9252 1.52

121 singlet∆E (eV): 3.55Osc. strength : 7.12E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.8330 99a 8.9506 1.04
87a 5.2985 102a 9.2795 3.73
88a 5.4000 103a 9.4300 6.64
90a 5.9355 104a 9.6797 1.17
90a 5.9355 105a 9.8991 25.32
90a 5.9355 106a 9.9302 29.81
90a 5.9355 110a 10.4748 2.42
90a 5.9355 111a 10.6389 2.26
90a 5.9355 116a 11.0295 1.25
91a 5.9620 105a 9.8991 2.1

122 singlet∆E (eV): 3.55Osc. strength : 1.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.8330 99a 8.9506 1.21
86a 4.9379 100a 9.0655 1.13
87a 5.2985 100a 9.0655 1.93
87a 5.2985 102a 9.2795 16.49
88a 5.4000 102a 9.2795 1.66
88a 5.4000 103a 9.4300 38.78
90a 5.9355 105a 9.8991 2.46
90a 5.9355 106a 9.9302 15.94
90a 5.9355 111a 10.6389 1.14
91a 5.9620 106a 9.9302 1.77

123 singlet∆E (eV): 3.58Osc. strength : 4.21E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a 4.7958 100a 9.0655 1.91
84a 4.7958 101a 9.1216 1.25
86a 4.9379 99a 8.9506 1.4
86a 4.9379 101a 9.1216 6.38
89a 5.8883 105a 9.8991 33.75
89a 5.8883 106a 9.9302 48.89

124 singlet∆E (eV): 3.58Osc. strength : 2.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a 4.7958 100a 9.0655 1.13
85a 4.8330 99a 8.9506 2.31
86a 4.9379 99a 8.9506 1.12
86a 4.9379 101a 9.1216 5.09
87a 5.2985 102a 9.2795 2.96
87a 5.2985 103a 9.4300 3.14
89a 5.8883 105a 9.8991 1.02
89a 5.8883 106a 9.9302 1.19
90a 5.9355 106a 9.9302 2.76
90a 5.9355 107a 10.1552 1.11

125 singlet∆E (eV): 3.59Osc. strength : 5.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a 4.7958 99a 8.9506 3.74
84a 4.7958 100a 9.0655 10.88
84a 4.7958 101a 9.1216 5.73
85a 4.8330 100a 9.0655 1.87
85a 4.8330 101a 9.1216 1.03
86a 4.9379 99a 8.9506 7.91
86a 4.9379 101a 9.1216 36.77
89a 5.8883 105a 9.8991 4.22
89a 5.8883 106a 9.9302 6.29
91a 5.9620 107a 10.1552 1.54

126 singlet∆E (eV): 3.59Osc. strength : 1.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a 3.4871 95a 7.5192 3.56
81a 4.5279 98a 8.6405 58.73
84a 4.7958 98a 8.6405 2.23
87a 5.2985 102a 9.2795 2.04
87a 5.2985 103a 9.4300 20.12
88a 5.4000 102a 9.2795 1.35
88a 5.4000 103a 9.4300 3.07
91a 5.9620 107a 10.1552 1.11

127 singlet∆E (eV): 3.60Osc. strength : 4.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a 3.4871 95a 7.5192 1.35
81a 4.5279 98a 8.6405 26.37
84a 4.7958 98a 8.6405 1.1
87a 5.2985 102a 9.2795 2.65
87a 5.2985 103a 9.4300 47.25
88a 5.4000 102a 9.2795 2.67
88a 5.4000 103a 9.4300 5.15
88a 5.4000 104a 9.6797 1.98
92a 6.2730 109a 10.4440 1.2
92a 6.2730 110a 10.4748 3.44

128 singlet∆E (eV): 3.61Osc. strength : 7.40E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a 3.4871 95a 7.5192 90.78
80a 3.6253 95a 7.5192 2.26
81a 4.5279 98a 8.6405 4.19

129 singlet∆E (eV): 3.62Osc. strength : 7.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 4.5279 98a 8.6405 2.21
88a 5.4000 103a 9.4300 3.18
90a 5.9355 105a 9.8991 2.25
90a 5.9355 106a 9.9302 1.32
90a 5.9355 107a 10.1552 12.9
90a 5.9355 111a 10.6389 1.32
91a 5.9620 105a 9.8991 1.92
91a 5.9620 106a 9.9302 2.9
91a 5.9620 107a 10.1552 18.39
92a 6.2730 109a 10.4440 5.2

130 singlet∆E (eV): 3.65Osc. strength : 4.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a 4.7958 99a 8.9506 5.13
86a 4.9379 100a 9.0655 1.15
90a 5.9355 105a 9.8991 4.79
90a 5.9355 106a 9.9302 9.84
90a 5.9355 107a 10.1552 26.98
90a 5.9355 108a 10.2452 9.27
90a 5.9355 111a 10.6389 4.9
90a 5.9355 113a 10.7928 1.06
90a 5.9355 116a 11.0295 1.64
91a 5.9620 107a 10.1552 14.78

131 singlet∆E (eV): 3.66Osc. strength : 9.50E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a 4.7958 99a 8.9506 46.31
84a 4.7958 101a 9.1216 4.68
85a 4.8330 99a 8.9506 2.15
85a 4.8330 100a 9.0655 3.58
85a 4.8330 101a 9.1216 10.03
86a 4.9379 99a 8.9506 3.29
86a 4.9379 100a 9.0655 5.86
86a 4.9379 101a 9.1216 2.3
86a 4.9379 102a 9.2795 3.27
89a 5.8883 107a 10.1552 1.63

132 singlet∆E (eV): 3.68Osc. strength : 5.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a 4.7958 99a 8.9506 3.25
89a 5.8883 107a 10.1552 63.39
89a 5.8883 108a 10.2452 4.8
89a 5.8883 109a 10.4440 7.01
89a 5.8883 112a 10.6766 4.91
89a 5.8883 115a 10.9548 1
90a 5.9355 108a 10.2452 1.06

133 singlet∆E (eV): 3.69Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a 4.7958 101a 9.1216 1.7
85a 4.8330 100a 9.0655 2.17
85a 4.8330 101a 9.1216 6.04
86a 4.9379 102a 9.2795 2.62
88a 5.4000 104a 9.6797 2.1
89a 5.8883 107a 10.1552 1.69
90a 5.9355 105a 9.8991 6.23
90a 5.9355 106a 9.9302 2.45
90a 5.9355 107a 10.1552 2.44
90a 5.9355 108a 10.2452 19.83

134 singlet∆E (eV): 3.70Osc. strength : 9.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a 4.7958 99a 8.9506 5.05
84a 4.7958 100a 9.0655 4.78
84a 4.7958 101a 9.1216 7.81
85a 4.8330 100a 9.0655 12.85
85a 4.8330 101a 9.1216 17.66
86a 4.9379 102a 9.2795 1.04
88a 5.4000 104a 9.6797 3.53
90a 5.9355 105a 9.8991 3.02
90a 5.9355 107a 10.1552 10.67
90a 5.9355 108a 10.2452 11.08

135 singlet∆E (eV): 3.71Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a 4.7958 101a 9.1216 5.75
85a 4.8330 100a 9.0655 6.78
85a 4.8330 101a 9.1216 11.83
86a 4.9379 102a 9.2795 2.45
90a 5.9355 107a 10.1552 7.55
90a 5.9355 108a 10.2452 2.03
90a 5.9355 111a 10.6389 1.3
91a 5.9620 106a 9.9302 1.15
91a 5.9620 107a 10.1552 3.42
91a 5.9620 108a 10.2452 4.55

136 singlet∆E (eV): 3.72Osc. strength : 1.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 4.7086 99a 8.9506 44.21
83a 4.7086 100a 9.0655 35.41
83a 4.7086 101a 9.1216 1.97
84a 4.7958 100a 9.0655 3.88
85a 4.8330 101a 9.1216 1.5

137 singlet∆E (eV): 3.74Osc. strength : 2.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 4.5279 100a 9.0655 1.62
83a 4.7086 100a 9.0655 1.78
84a 4.7958 99a 8.9506 1.68
84a 4.7958 100a 9.0655 1.36
84a 4.7958 101a 9.1216 1.28
84a 4.7958 102a 9.2795 1.2
85a 4.8330 100a 9.0655 1.76
85a 4.8330 102a 9.2795 4.67
86a 4.9379 102a 9.2795 47.22
88a 5.4000 104a 9.6797 1.95

138 singlet∆E (eV): 3.75Osc. strength : 8.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a 4.6404 99a 8.9506 4.66
83a 4.7086 99a 8.9506 1.46
84a 4.7958 100a 9.0655 1.44
85a 4.8330 100a 9.0655 1.38
85a 4.8330 102a 9.2795 1.16
86a 4.9379 102a 9.2795 9.05
87a 5.2985 104a 9.6797 1.48
88a 5.4000 104a 9.6797 19.81
91a 5.9620 108a 10.2452 30.47
91a 5.9620 110a 10.4748 1.89

139 singlet∆E (eV): 3.76Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.8330 100a 9.0655 1.61
85a 4.8330 101a 9.1216 2.09
87a 5.2985 103a 9.4300 1.55
87a 5.2985 105a 9.8991 1.37
87a 5.2985 106a 9.9302 1.1
88a 5.4000 103a 9.4300 1.16
88a 5.4000 104a 9.6797 40.71
89a 5.8883 108a 10.2452 4.93
90a 5.9355 108a 10.2452 1.1
91a 5.9620 107a 10.1552 2.01

140 singlet∆E (eV): 3.77Osc. strength : 5.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a 4.6404 99a 8.9506 61.78
82a 4.6404 103a 9.4300 1.03
83a 4.7086 99a 8.9506 1.34
83a 4.7086 100a 9.0655 3.72
84a 4.7958 102a 9.2795 1.02
85a 4.8330 101a 9.1216 1.22
86a 4.9379 101a 9.1216 1.13
87a 5.2985 104a 9.6797 2.43
88a 5.4000 104a 9.6797 1.22
91a 5.9620 108a 10.2452 3.41

141 singlet∆E (eV): 3.78Osc. strength : 4.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a 2.3939 93a 6.7390 5.15
78a 2.4832 93a 6.7390 33.23
82a 4.6404 99a 8.9506 2.52
87a 5.2985 104a 9.6797 2.47
88a 5.4000 104a 9.6797 6.23
89a 5.8883 108a 10.2452 11.84
89a 5.8883 109a 10.4440 2.09
89a 5.8883 111a 10.6389 2.58
89a 5.8883 112a 10.6766 1.71
91a 5.9620 107a 10.1552 1.63

142 singlet∆E (eV): 3.79Osc. strength : 5.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a 2.3939 93a 6.7390 4.44
78a 2.4832 93a 6.7390 37.6
81a 4.5279 99a 8.9506 1.64
82a 4.6404 99a 8.9506 2.89
84a 4.7958 100a 9.0655 1.94
84a 4.7958 101a 9.1216 1
85a 4.8330 100a 9.0655 1.92
85a 4.8330 101a 9.1216 1.87
85a 4.8330 102a 9.2795 1.5
86a 4.9379 102a 9.2795 1.68

143 singlet∆E (eV): 3.81Osc. strength : 5.24E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 4.7086 99a 8.9506 13.72
83a 4.7086 100a 9.0655 4.99
83a 4.7086 101a 9.1216 3.03
85a 4.8330 100a 9.0655 8.19
85a 4.8330 101a 9.1216 3.02
86a 4.9379 102a 9.2795 1.05
88a 5.4000 104a 9.6797 3.06
89a 5.8883 108a 10.2452 1.12
90a 5.9355 107a 10.1552 1.05
90a 5.9355 110a 10.4748 1.23

144 singlet∆E (eV): 3.81Osc. strength : 3.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 4.5279 99a 8.9506 3.28
81a 4.5279 100a 9.0655 1.73
82a 4.6404 99a 8.9506 1.3
82a 4.6404 100a 9.0655 1.81
84a 4.7958 100a 9.0655 5.25
84a 4.7958 101a 9.1216 2.96
84a 4.7958 102a 9.2795 1.12
85a 4.8330 100a 9.0655 7.63
85a 4.8330 101a 9.1216 4.02
85a 4.8330 102a 9.2795 1.76

145 singlet∆E (eV): 3.81Osc. strength : 2.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a 2.3939 93a 6.7390 1.52
78a 2.4832 93a 6.7390 4.77
83a 4.7086 99a 8.9506 7.04
83a 4.7086 100a 9.0655 3.15
83a 4.7086 101a 9.1216 1.96
85a 4.8330 100a 9.0655 11.15
85a 4.8330 101a 9.1216 6.32
85a 4.8330 102a 9.2795 2.79
86a 4.9379 100a 9.0655 1.53
86a 4.9379 102a 9.2795 5.32

146 singlet∆E (eV): 3.81Osc. strength : 1.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a 2.4832 93a 6.7390 2.37
81a 4.5279 99a 8.9506 8.81
81a 4.5279 100a 9.0655 1.17
82a 4.6404 99a 8.9506 9.13
83a 4.7086 99a 8.9506 17.08
83a 4.7086 100a 9.0655 5.42
83a 4.7086 101a 9.1216 3.73
84a 4.7958 100a 9.0655 6.44
84a 4.7958 101a 9.1216 3.9
86a 4.9379 101a 9.1216 1.48

147 singlet∆E (eV): 3.82Osc. strength : 8.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a 2.4832 93a 6.7390 1.52
82a 4.6404 101a 9.1216 1.39
84a 4.7958 100a 9.0655 1.74
87a 5.2985 104a 9.6797 28.3
88a 5.4000 105a 9.8991 1.76
88a 5.4000 106a 9.9302 1.49
89a 5.8883 107a 10.1552 11.74
89a 5.8883 108a 10.2452 13.18
89a 5.8883 109a 10.4440 4.25
89a 5.8883 111a 10.6389 1.47

148 singlet∆E (eV): 3.84Osc. strength : 2.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a 2.3939 93a 6.7390 1.85
82a 4.6404 101a 9.1216 1.14
87a 5.2985 104a 9.6797 12.3
89a 5.8883 107a 10.1552 4.07
89a 5.8883 108a 10.2452 4.01
89a 5.8883 109a 10.4440 1.61
90a 5.9355 110a 10.4748 1.47
90a 5.9355 111a 10.6389 2.76
90a 5.9355 116a 11.0295 2.22
91a 5.9620 109a 10.4440 18.53

149 singlet∆E (eV): 3.85Osc. strength : 1.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 4.5279 99a 8.9506 3.73
81a 4.5279 100a 9.0655 2.19
82a 4.6404 99a 8.9506 1.58
82a 4.6404 101a 9.1216 1.15
83a 4.7086 99a 8.9506 2.33
83a 4.7086 100a 9.0655 18.11
83a 4.7086 101a 9.1216 4.21
84a 4.7958 100a 9.0655 16.96
84a 4.7958 102a 9.2795 1.25
85a 4.8330 100a 9.0655 17.54

150 singlet∆E (eV): 3.86Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a 2.3939 93a 6.7390 13.32
78a 2.4832 93a 6.7390 3.52
81a 4.5279 99a 8.9506 5.85
82a 4.6404 100a 9.0655 6.28
82a 4.6404 101a 9.1216 6.47
83a 4.7086 100a 9.0655 2.24
83a 4.7086 101a 9.1216 1.14
84a 4.7958 100a 9.0655 1.49
84a 4.7958 101a 9.1216 17.32
84a 4.7958 102a 9.2795 1.08

151 singlet∆E (eV): 3.86Osc. strength : 8.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a 2.3939 93a 6.7390 69
78a 2.4832 93a 6.7390 9.44
82a 4.6404 100a 9.0655 1.5
82a 4.6404 101a 9.1216 1.62
84a 4.7958 101a 9.1216 4.63
85a 4.8330 101a 9.1216 1.93
86a 4.9379 100a 9.0655 1.52
86a 4.9379 101a 9.1216 2.45

152 singlet∆E (eV): 3.88Osc. strength : 2.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a 2.4832 93a 6.7390 1.47
84a 4.7958 100a 9.0655 1.86
86a 4.9379 101a 9.1216 2.06
87a 5.2985 104a 9.6797 4.94
89a 5.8883 107a 10.1552 1.69
89a 5.8883 108a 10.2452 1.03
89a 5.8883 110a 10.4748 1.1
89a 5.8883 115a 10.9548 1.07
90a 5.9355 107a 10.1552 8.81
90a 5.9355 109a 10.4440 1.33

153 singlet∆E (eV): 3.89Osc. strength : 1.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 4.5279 99a 8.9506 59.81
81a 4.5279 100a 9.0655 1.01
81a 4.5279 101a 9.1216 3.86
83a 4.7086 99a 8.9506 2.1
84a 4.7958 100a 9.0655 7.26
84a 4.7958 101a 9.1216 8.23
86a 4.9379 100a 9.0655 4.13
86a 4.9379 102a 9.2795 2.05
86a 4.9379 103a 9.4300 2.21

154 singlet∆E (eV): 3.91Osc. strength : 2.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 4.5279 101a 9.1216 1.43
82a 4.6404 99a 8.9506 1.5
82a 4.6404 100a 9.0655 2.82
82a 4.6404 101a 9.1216 2.83
84a 4.7958 101a 9.1216 1.03
84a 4.7958 102a 9.2795 1.56
84a 4.7958 103a 9.4300 1.52
85a 4.8330 100a 9.0655 2.31
85a 4.8330 101a 9.1216 1.38
85a 4.8330 102a 9.2795 8.15

155 singlet∆E (eV): 3.92Osc. strength : 2.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 4.5279 99a 8.9506 1.59
81a 4.5279 100a 9.0655 2.21
81a 4.5279 101a 9.1216 2.03
82a 4.6404 99a 8.9506 1.36
82a 4.6404 100a 9.0655 2.92
82a 4.6404 101a 9.1216 10.56
83a 4.7086 101a 9.1216 1.41
84a 4.7958 101a 9.1216 2.54
84a 4.7958 102a 9.2795 8.05
84a 4.7958 103a 9.4300 1.72

156 singlet∆E (eV): 3.92Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a 4.6404 99a 8.9506 1.11
83a 4.7086 102a 9.2795 1.7
84a 4.7958 102a 9.2795 3.77
86a 4.9379 103a 9.4300 3.97
87a 5.2985 104a 9.6797 1.74
89a 5.8883 106a 9.9302 1.13
89a 5.8883 108a 10.2452 17.07
89a 5.8883 109a 10.4440 4.06
89a 5.8883 110a 10.4748 4.39
89a 5.8883 111a 10.6389 2.96

157 singlet∆E (eV): 3.93Osc. strength : 2.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 4.5279 101a 9.1216 4
82a 4.6404 100a 9.0655 18.27
82a 4.6404 101a 9.1216 11.61
84a 4.7958 101a 9.1216 2.51
84a 4.7958 102a 9.2795 22.82
86a 4.9379 101a 9.1216 4
86a 4.9379 102a 9.2795 1.68
86a 4.9379 103a 9.4300 15.48
92a 6.2730 113a 10.7928 5.02

158 singlet∆E (eV): 3.93Osc. strength : 5.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 4.5279 102a 9.2795 1.69
82a 4.6404 100a 9.0655 2.36
82a 4.6404 101a 9.1216 3.85
83a 4.7086 102a 9.2795 2.95
84a 4.7958 102a 9.2795 5.6
85a 4.8330 100a 9.0655 7.92
85a 4.8330 101a 9.1216 3.8
85a 4.8330 102a 9.2795 37.42
85a 4.8330 103a 9.4300 3.3
89a 5.8883 108a 10.2452 3.78

159 singlet∆E (eV): 3.94Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a 4.6404 100a 9.0655 2.36
84a 4.7958 102a 9.2795 6.21
85a 4.8330 100a 9.0655 1.14
85a 4.8330 102a 9.2795 10.63
89a 5.8883 108a 10.2452 3.17
89a 5.8883 109a 10.4440 1.49
89a 5.8883 112a 10.6766 1.1
90a 5.9355 107a 10.1552 1.47
90a 5.9355 109a 10.4440 1.21
90a 5.9355 110a 10.4748 1.42

160 singlet∆E (eV): 3.97Osc. strength : 4.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 4.5279 100a 9.0655 5.79
82a 4.6404 100a 9.0655 4.83
82a 4.6404 101a 9.1216 4.3
82a 4.6404 102a 9.2795 1.04
83a 4.7086 102a 9.2795 31.45
84a 4.7958 100a 9.0655 1.67
84a 4.7958 102a 9.2795 5.07
86a 4.9379 103a 9.4300 11.29
86a 4.9379 104a 9.6797 1.01
87a 5.2985 104a 9.6797 1.02

161 singlet∆E (eV): 3.98Osc. strength : 7.73E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 4.5279 100a 9.0655 5.71
82a 4.6404 100a 9.0655 5.89
82a 4.6404 101a 9.1216 6.53
82a 4.6404 102a 9.2795 1.61
84a 4.7958 100a 9.0655 2.81
86a 4.9379 103a 9.4300 5.11
87a 5.2985 104a 9.6797 4.83
87a 5.2985 105a 9.8991 10.74
87a 5.2985 106a 9.9302 3.94
88a 5.4000 105a 9.8991 9.07

162 singlet∆E (eV): 3.99Osc. strength : 2.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 4.5279 100a 9.0655 4.27
82a 4.6404 100a 9.0655 15.2
82a 4.6404 101a 9.1216 6.77
82a 4.6404 102a 9.2795 4.84
83a 4.7086 99a 8.9506 1.08
83a 4.7086 101a 9.1216 1.09
83a 4.7086 102a 9.2795 29.89
84a 4.7958 100a 9.0655 3.33
84a 4.7958 101a 9.1216 2.05
85a 4.8330 103a 9.4300 1.31

163 singlet∆E (eV): 4.01Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 4.5279 102a 9.2795 1.81
82a 4.6404 100a 9.0655 2.45
82a 4.6404 101a 9.1216 1.34
82a 4.6404 103a 9.4300 1.13
83a 4.7086 99a 8.9506 1.19
83a 4.7086 100a 9.0655 3.6
83a 4.7086 101a 9.1216 12.23
83a 4.7086 102a 9.2795 7.73
84a 4.7958 100a 9.0655 1.11
84a 4.7958 101a 9.1216 2.38

164 singlet∆E (eV): 4.02Osc. strength : 7.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a 4.6404 102a 9.2795 1.24
83a 4.7086 100a 9.0655 4.38
83a 4.7086 101a 9.1216 14.4
84a 4.7958 102a 9.2795 1.2
86a 4.9379 103a 9.4300 1.4
87a 5.2985 105a 9.8991 4.42
88a 5.4000 105a 9.8991 13.89
88a 5.4000 106a 9.9302 1.26
90a 5.9355 108a 10.2452 3.29
90a 5.9355 109a 10.4440 21.49

165 singlet∆E (eV): 4.02Osc. strength : 6.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 4.7086 100a 9.0655 2.71
83a 4.7086 101a 9.1216 8.22
83a 4.7086 102a 9.2795 10.8
87a 5.2985 105a 9.8991 1.13
88a 5.4000 105a 9.8991 11.37
88a 5.4000 106a 9.9302 7.04
90a 5.9355 109a 10.4440 3
91a 5.9620 108a 10.2452 1.05
91a 5.9620 109a 10.4440 2.18
91a 5.9620 113a 10.7928 1.86

166 singlet∆E (eV): 4.03Osc. strength : 4.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 4.5279 102a 9.2795 4.07
82a 4.6404 102a 9.2795 5.04
83a 4.7086 100a 9.0655 3.76
83a 4.7086 101a 9.1216 27.92
83a 4.7086 102a 9.2795 2.03
84a 4.7958 100a 9.0655 1.17
84a 4.7958 102a 9.2795 9.77
84a 4.7958 103a 9.4300 2.72
85a 4.8330 102a 9.2795 3.37
86a 4.9379 103a 9.4300 15.67

167 singlet∆E (eV): 4.04Osc. strength : 2.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 5.2985 106a 9.9302 1.65
88a 5.4000 105a 9.8991 16.4
88a 5.4000 106a 9.9302 20.88
89a 5.8883 110a 10.4748 1.32
89a 5.8883 111a 10.6389 1.3
90a 5.9355 108a 10.2452 4.78
90a 5.9355 109a 10.4440 5.51
90a 5.9355 110a 10.4748 15.57
90a 5.9355 111a 10.6389 2.34
90a 5.9355 116a 11.0295 1.97

168 singlet∆E (eV): 4.05Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 4.7086 101a 9.1216 3.28
84a 4.7958 103a 9.4300 1.03
85a 4.8330 103a 9.4300 3.28
87a 5.2985 105a 9.8991 3.47
87a 5.2985 106a 9.9302 4.43
88a 5.4000 106a 9.9302 24.52
89a 5.8883 110a 10.4748 2.72
89a 5.8883 111a 10.6389 2.26
90a 5.9355 108a 10.2452 3.19
90a 5.9355 109a 10.4440 1.42

169 singlet∆E (eV): 4.05Osc. strength : 5.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 4.5279 99a 8.9506 1.23
81a 4.5279 100a 9.0655 1.88
81a 4.5279 102a 9.2795 3.89
82a 4.6404 101a 9.1216 7.4
82a 4.6404 102a 9.2795 23.42
82a 4.6404 103a 9.4300 5.4
83a 4.7086 100a 9.0655 1.02
83a 4.7086 101a 9.1216 5.02
84a 4.7958 102a 9.2795 1.15
84a 4.7958 103a 9.4300 25.9

170 singlet∆E (eV): 4.07Osc. strength : 2.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 4.5279 100a 9.0655 7.29
81a 4.5279 101a 9.1216 1.28
81a 4.5279 102a 9.2795 3.65
82a 4.6404 100a 9.0655 3.93
82a 4.6404 101a 9.1216 7.23
82a 4.6404 102a 9.2795 1.28
85a 4.8330 102a 9.2795 1.01
85a 4.8330 103a 9.4300 8.7
87a 5.2985 105a 9.8991 11.84
89a 5.8883 108a 10.2452 1.98

171 singlet∆E (eV): 4.07Osc. strength : 2.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 4.5279 100a 9.0655 2.64
81a 4.5279 102a 9.2795 1.37
82a 4.6404 100a 9.0655 1.52
82a 4.6404 102a 9.2795 2.51
82a 4.6404 103a 9.4300 2.6
83a 4.7086 102a 9.2795 1.36
85a 4.8330 100a 9.0655 1.03
85a 4.8330 101a 9.1216 1.43
85a 4.8330 102a 9.2795 4.49
85a 4.8330 103a 9.4300 47.4

172 singlet∆E (eV): 4.08Osc. strength : 3.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 4.5279 100a 9.0655 10.83
81a 4.5279 101a 9.1216 1.79
82a 4.6404 100a 9.0655 2.97
84a 4.7958 103a 9.4300 1.28
85a 4.8330 103a 9.4300 4.75
87a 5.2985 105a 9.8991 7.64
87a 5.2985 106a 9.9302 1.38
88a 5.4000 105a 9.8991 9.81
88a 5.4000 106a 9.9302 12.98
89a 5.8883 108a 10.2452 1.4

173 singlet∆E (eV): 4.09Osc. strength : 1.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 4.5279 100a 9.0655 19.97
81a 4.5279 101a 9.1216 3.1
81a 4.5279 102a 9.2795 3.23
82a 4.6404 100a 9.0655 5.05
82a 4.6404 101a 9.1216 4.87
85a 4.8330 103a 9.4300 2.41
87a 5.2985 105a 9.8991 26.69
87a 5.2985 106a 9.9302 7.89
88a 5.4000 105a 9.8991 5.78
88a 5.4000 106a 9.9302 2.8

174 singlet∆E (eV): 4.09Osc. strength : 2.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 4.5279 100a 9.0655 1.06
87a 5.2985 106a 9.9302 1.53
88a 5.4000 105a 9.8991 1.21
88a 5.4000 106a 9.9302 1.15
89a 5.8883 107a 10.1552 1.39
89a 5.8883 108a 10.2452 4.37
89a 5.8883 109a 10.4440 31.24
89a 5.8883 110a 10.4748 21.55
89a 5.8883 111a 10.6389 7.05
89a 5.8883 119a 11.4016 3.55

175 singlet∆E (eV): 4.10Osc. strength : 2.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.8330 103a 9.4300 9.21
88a 5.4000 107a 10.1552 2.38
89a 5.8883 109a 10.4440 10.07
89a 5.8883 111a 10.6389 6.15
91a 5.9620 109a 10.4440 13.33
91a 5.9620 110a 10.4748 8.17
91a 5.9620 112a 10.6766 7.26
92a 6.2730 114a 10.9252 1.03
92a 6.2730 115a 10.9548 18.48
92a 6.2730 117a 11.1150 4.48

176 singlet∆E (eV): 4.10Osc. strength : 2.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 4.5279 100a 9.0655 2.46
85a 4.8330 103a 9.4300 1.08
87a 5.2985 106a 9.9302 62.83
88a 5.4000 104a 9.6797 1.11
88a 5.4000 105a 9.8991 2.02
88a 5.4000 106a 9.9302 7.3
89a 5.8883 109a 10.4440 1.07
89a 5.8883 111a 10.6389 1.89
91a 5.9620 109a 10.4440 1.71
91a 5.9620 110a 10.4748 3.19

177 singlet∆E (eV): 4.12Osc. strength : 9.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 4.5279 100a 9.0655 1.53
81a 4.5279 101a 9.1216 1.63
81a 4.5279 102a 9.2795 1.37
81a 4.5279 103a 9.4300 1.54
82a 4.6404 101a 9.1216 3.31
82a 4.6404 102a 9.2795 8.67
82a 4.6404 103a 9.4300 8.56
84a 4.7958 103a 9.4300 13.43
86a 4.9379 104a 9.6797 3.27
87a 5.2985 107a 10.1552 4.45

178 singlet∆E (eV): 4.13Osc. strength : 6.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a 3.6253 96a 8.3038 1.3
81a 4.5279 101a 9.1216 1.88
81a 4.5279 102a 9.2795 9.04
81a 4.5279 103a 9.4300 1.8
82a 4.6404 102a 9.2795 7.48
82a 4.6404 103a 9.4300 10.19
84a 4.7958 103a 9.4300 7.72
85a 4.8330 103a 9.4300 1.44
86a 4.9379 103a 9.4300 1.62
86a 4.9379 104a 9.6797 5.59

179 singlet∆E (eV): 4.16Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 4.5279 99a 8.9506 1.62
81a 4.5279 100a 9.0655 2.92
81a 4.5279 101a 9.1216 46.13
82a 4.6404 101a 9.1216 3.51
82a 4.6404 102a 9.2795 2.05
83a 4.7086 103a 9.4300 10.67
84a 4.7958 100a 9.0655 2.23
84a 4.7958 102a 9.2795 1.38
84a 4.7958 103a 9.4300 8.67
85a 4.8330 104a 9.6797 1.53

180 singlet∆E (eV): 4.16Osc. strength : 9.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 4.5279 99a 8.9506 1.06
81a 4.5279 100a 9.0655 5.04
81a 4.5279 101a 9.1216 11.45
81a 4.5279 102a 9.2795 7.16
82a 4.6404 100a 9.0655 2.13
82a 4.6404 101a 9.1216 1.77
82a 4.6404 102a 9.2795 1.76
82a 4.6404 103a 9.4300 2.48
84a 4.7958 101a 9.1216 1.4
84a 4.7958 102a 9.2795 1.02

181 singlet∆E (eV): 4.16Osc. strength : 1.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 4.5279 100a 9.0655 3.96
81a 4.5279 101a 9.1216 2.16
81a 4.5279 102a 9.2795 11.19
82a 4.6404 100a 9.0655 2.65
82a 4.6404 102a 9.2795 9.8
82a 4.6404 103a 9.4300 5.97
84a 4.7958 101a 9.1216 1.16
84a 4.7958 102a 9.2795 2.39
84a 4.7958 103a 9.4300 15.59
86a 4.9379 104a 9.6797 2.65

182 singlet∆E (eV): 4.18Osc. strength : 6.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a 3.6253 96a 8.3038 2.33
81a 4.5279 101a 9.1216 1.59
82a 4.6404 102a 9.2795 1.7
83a 4.7086 103a 9.4300 24.1
86a 4.9379 104a 9.6797 1.43
87a 5.2985 107a 10.1552 21.52
87a 5.2985 108a 10.2452 2.38
88a 5.4000 107a 10.1552 12.54
88a 5.4000 108a 10.2452 6.86
91a 5.9620 110a 10.4748 2.15

183 singlet∆E (eV): 4.19Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a 3.6253 96a 8.3038 5.57
81a 4.5279 100a 9.0655 1.39
81a 4.5279 101a 9.1216 4.58
82a 4.6404 102a 9.2795 1.17
82a 4.6404 103a 9.4300 1.65
83a 4.7086 103a 9.4300 27.79
86a 4.9379 104a 9.6797 11.42
87a 5.2985 107a 10.1552 15.53
87a 5.2985 109a 10.4440 1.05
88a 5.4000 107a 10.1552 1.81

184 singlet∆E (eV): 4.20Osc. strength : 3.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a 3.4871 97a 8.5323 1.11
80a 3.6253 96a 8.3038 78.31
81a 4.5279 101a 9.1216 1.2
81a 4.5279 102a 9.2795 1.31
83a 4.7086 103a 9.4300 8.73

185 singlet∆E (eV): 4.22Osc. strength : 2.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a 3.6253 96a 8.3038 5.73
81a 4.5279 102a 9.2795 2.81
82a 4.6404 102a 9.2795 1.52
82a 4.6404 103a 9.4300 10.87
83a 4.7086 103a 9.4300 12.36
84a 4.7958 102a 9.2795 2.56
84a 4.7958 103a 9.4300 3.97
84a 4.7958 104a 9.6797 1.56
85a 4.8330 103a 9.4300 1.11
85a 4.8330 104a 9.6797 2.91

186 singlet∆E (eV): 4.22Osc. strength : 1.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a 4.6404 103a 9.4300 2.92
85a 4.8330 104a 9.6797 12.64
86a 4.9379 104a 9.6797 1.22
88a 5.4000 107a 10.1552 1.52
88a 5.4000 108a 10.2452 3.13
89a 5.8883 109a 10.4440 11.5
89a 5.8883 110a 10.4748 8.17
89a 5.8883 111a 10.6389 4.99
89a 5.8883 112a 10.6766 19.26
89a 5.8883 115a 10.9548 3.46

187 singlet∆E (eV): 4.23Osc. strength : 4.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 5.4000 107a 10.1552 2.51
89a 5.8883 109a 10.4440 1.74
89a 5.8883 110a 10.4748 1.41
89a 5.8883 111a 10.6389 1.11
89a 5.8883 112a 10.6766 2.16
91a 5.9620 111a 10.6389 12.37
91a 5.9620 112a 10.6766 23.67
91a 5.9620 117a 11.1150 2.47
92a 6.2730 115a 10.9548 4.78
92a 6.2730 116a 11.0295 32.72

188 singlet∆E (eV): 4.23Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a 4.6404 102a 9.2795 1.13
82a 4.6404 103a 9.4300 3.03
84a 4.7958 104a 9.6797 1.18
85a 4.8330 104a 9.6797 22.85
87a 5.2985 107a 10.1552 2.3
88a 5.4000 108a 10.2452 1.04
89a 5.8883 109a 10.4440 3.5
89a 5.8883 110a 10.4748 3.06
89a 5.8883 111a 10.6389 5.56
89a 5.8883 112a 10.6766 8.43

189 singlet∆E (eV): 4.24Osc. strength : 3.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a 4.6404 103a 9.4300 1.59
87a 5.2985 107a 10.1552 2.07
88a 5.4000 108a 10.2452 1.78
88a 5.4000 109a 10.4440 1.23
90a 5.9355 109a 10.4440 7.32
90a 5.9355 111a 10.6389 7.48
90a 5.9355 112a 10.6766 12.86
90a 5.9355 113a 10.7928 16.34
90a 5.9355 114a 10.9252 15.34
90a 5.9355 115a 10.9548 4.5

190 singlet∆E (eV): 4.24Osc. strength : 9.07E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 4.5279 102a 9.2795 1.06
82a 4.6404 103a 9.4300 3.3
83a 4.7086 103a 9.4300 3.24
85a 4.8330 104a 9.6797 34.88
87a 5.2985 107a 10.1552 2.51
88a 5.4000 107a 10.1552 2.46
88a 5.4000 108a 10.2452 2.15
88a 5.4000 109a 10.4440 2.46
90a 5.9355 111a 10.6389 3.4
90a 5.9355 113a 10.7928 1.76

191 singlet∆E (eV): 4.26Osc. strength : 4.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 4.5279 100a 9.0655 2.19
81a 4.5279 101a 9.1216 1.9
81a 4.5279 102a 9.2795 32.41
81a 4.5279 103a 9.4300 1.93
82a 4.6404 100a 9.0655 1.95
82a 4.6404 102a 9.2795 9.94
82a 4.6404 103a 9.4300 19.56
83a 4.7086 103a 9.4300 1.5
84a 4.7958 103a 9.4300 1.07
85a 4.8330 104a 9.6797 8.99

192 singlet∆E (eV): 4.27Osc. strength : 3.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 5.2985 108a 10.2452 1.16
88a 5.4000 107a 10.1552 2.46
88a 5.4000 108a 10.2452 5.22
88a 5.4000 109a 10.4440 1.23
89a 5.8883 111a 10.6389 4.81
89a 5.8883 112a 10.6766 5.17
90a 5.9355 110a 10.4748 2.4
90a 5.9355 111a 10.6389 1.1
90a 5.9355 112a 10.6766 1.45
90a 5.9355 114a 10.9252 1.34

193 singlet∆E (eV): 4.29Osc. strength : 2.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a 3.4871 96a 8.3038 2.67
80a 3.6253 97a 8.5323 1.59
88a 5.4000 107a 10.1552 1.47
88a 5.4000 108a 10.2452 1.6
90a 5.9355 109a 10.4440 2.57
90a 5.9355 110a 10.4748 5.12
90a 5.9355 111a 10.6389 11.65
90a 5.9355 112a 10.6766 30.33
90a 5.9355 113a 10.7928 1.2
90a 5.9355 114a 10.9252 4.2

194 singlet∆E (eV): 4.31Osc. strength : 3.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a 1.8150 93a 6.7390 1.8
79a 3.4871 96a 8.3038 2.9
80a 3.6253 97a 8.5323 1.43
87a 5.2985 107a 10.1552 16.2
87a 5.2985 108a 10.2452 5.95
88a 5.4000 107a 10.1552 8.94
88a 5.4000 108a 10.2452 11.57
88a 5.4000 110a 10.4748 3.32
89a 5.8883 111a 10.6389 1.64
89a 5.8883 112a 10.6766 1.33

195 singlet∆E (eV): 4.32Osc. strength : 8.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 4.5279 104a 9.6797 2.43
84a 4.7958 104a 9.6797 56.63
84a 4.7958 105a 9.8991 3.74
84a 4.7958 106a 9.9302 1.91
86a 4.9379 104a 9.6797 1.69
86a 4.9379 105a 9.8991 9.63
86a 4.9379 106a 9.9302 8.44

196 singlet∆E (eV): 4.32Osc. strength : 2.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a 1.8150 93a 6.7390 32.09
79a 3.4871 96a 8.3038 32.12
80a 3.6253 97a 8.5323 10.29
80a 3.6253 98a 8.6405 1.3
91a 5.9620 113a 10.7928 10.94
92a 6.2730 117a 11.1150 1.04

197 singlet∆E (eV): 4.32Osc. strength : 9.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a 3.4871 96a 8.3038 14.99
80a 3.6253 97a 8.5323 4.95
87a 5.2985 107a 10.1552 5.04
87a 5.2985 108a 10.2452 1.28
88a 5.4000 107a 10.1552 2.57
88a 5.4000 108a 10.2452 3.34
88a 5.4000 110a 10.4748 1.14
90a 5.9355 113a 10.7928 2.67
91a 5.9620 113a 10.7928 40.51
91a 5.9620 115a 10.9548 1.61

198 singlet∆E (eV): 4.33Osc. strength : 1.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a 1.8150 93a 6.7390 60.73
79a 3.4871 96a 8.3038 14.08
80a 3.6253 97a 8.5323 4.01
91a 5.9620 113a 10.7928 7.87
91a 5.9620 115a 10.9548 1.06
92a 6.2730 116a 11.0295 1.46

199 singlet∆E (eV): 4.36Osc. strength : 2.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a 3.6253 98a 8.6405 1.37
81a 4.5279 103a 9.4300 11.55
86a 4.9379 105a 9.8991 1.15
87a 5.2985 108a 10.2452 2.92
89a 5.8883 110a 10.4748 1.13
89a 5.8883 112a 10.6766 8.48
89a 5.8883 113a 10.7928 11.93
89a 5.8883 114a 10.9252 9.6
89a 5.8883 115a 10.9548 2.4
89a 5.8883 119a 11.4016 2.74

200 singlet∆E (eV): 4.36Osc. strength : 5.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a 3.6253 98a 8.6405 2.73
81a 4.5279 103a 9.4300 36.26
81a 4.5279 104a 9.6797 1.08
82a 4.6404 103a 9.4300 1.26
82a 4.6404 104a 9.6797 1.08
83a 4.7086 104a 9.6797 1.36
84a 4.7958 104a 9.6797 1.94
85a 4.8330 104a 9.6797 1.08
86a 4.9379 104a 9.6797 1.5
89a 5.8883 110a 10.4748 1.34

Final results

Total Energy -1777.68925589 Eh
Final Single Point Energy -1777.73402415
Nuclear Repulsion 2229.71459868 Eh

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