GENERAL INFO

Title: /Conformers_of_2_and_3/Orca 3_Open_1_UV
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321341
Program: Orca 5.0.3 - RELEASE
Author: Dietrich, Fabian
Formula: C21H14O7
Calculation type: Single point
Method: DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 H14 0.964616
O1 C2 1.343374
C2 O3 1.201732
C2 C9 1.482379
C4 C20 1.351992
C4 C5 1.448076
C4 H19 1.085029
C5 C6 1.400455
C5 C10 1.400632
C6 C7 1.381643
C6 H11 1.079124
C7 H12 1.082549
C7 C8 1.388177
C8 C9 1.397265
C8 C15 1.495047
C9 C10 1.385411
C10 H13 1.082308
C15 O16 1.198385
C15 O17 1.336615
O17 H18 0.965652
C20 C21 1.483347
C20 C22 1.457345
C21 O26 1.192378
C21 O24 1.374929
C22 C27 1.346379
C22 C23 1.480000
C23 O25 1.189339
C23 O24 1.377587
C27 H34 1.087714
C27 C28 1.453456
C28 C31 1.398336
C28 C29 1.396323
C29 H39 1.082179
C29 C30 1.382991
C30 H38 1.083112
C30 C33 1.386704
C31 H35 1.084909
C31 C32 1.387237
C32 C36 1.500830
C32 C33 1.393337
C33 H37 1.084302
C36 H41 1.092355
C36 H42 1.092341
C36 H40 1.089764

Total SCF energy

Value Units
Total Energy -1334.29353979 Eh
Nuclear Repulsion 2394.81189408 Eh
Electronic Energy -3729.10543387 Eh
One Electron Energy -6578.91773488 Eh
Two Electron Energy 2849.81230101 Eh
Potential Energy -2662.96817112 Eh
Kinetic Energy 1328.67463133 Eh
Virial Ratio 2.00422896

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.97190 3.20343 -0.76847
y 1.73955 -2.70828 -0.96873
z 26.18347 -23.61140 2.57207
μ [Debye] 7.25394

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root Spin Total energy (au) ∆E (eV) ∆E (cm-1) nm osc. strength Transition dipole moment
x y z Total
GS Singlet -49.035079 0.00 0 0.0000
1 singlet -48.917503 3.20 25805 387.528 5.12E-01 -1.28E-01 1.62 1.97 2.55
2 singlet -48.892923 3.87 31200 320.521 1.29E-01 -3.11E-01 7.91E-01 7.99E-01 1.16
3 singlet -48.889546 3.96 31941 313.084 4.31E-02 5.76E-03 -3.77E-01 -5.50E-01 6.67E-01
4 singlet -48.885682 4.07 32789 304.987 2.12E-02 3.57E-02 -1.88E-01 4.20E-01 4.62E-01
5 singlet -48.882009 4.17 33595 297.668 2.58E-03 -1.38E-02 -3.12E-02 -1.55E-01 1.59E-01
6 singlet -48.874054 4.38 35341 282.961 1.06E-01 2.29E-01 -8.75E-01 4.19E-01 9.97E-01
7 singlet -48.871537 4.45 35893 278.607 8.28E-02 -2.51E-01 7.18E-01 -4.24E-01 8.71E-01
8 singlet -48.868165 4.54 36633 272.978 3.95E-02 1.63E-01 1.29E-01 -5.58E-01 5.96E-01
9 singlet -48.863035 4.68 37759 264.838 1.16E-02 -1.44E-01 2.80E-01 4.84E-02 3.18E-01
10 singlet -48.861042 4.74 38197 261.806 4.38E-01 1.89E-01 -1.82 6.45E-01 1.94
11 singlet -48.855775 4.88 39353 254.116 9.73E-03 -5.41E-02 -8.78E-03 -2.80E-01 2.85E-01
12 singlet -48.853979 4.93 39747 251.596 2.46E-03 -1.37E-02 -1.36E-01 -4.04E-02 1.42E-01
13 singlet -48.846464 5.13 41396 241.571 1.25E-02 -7.47E-03 2.29E-01 -2.18E-01 3.16E-01
14 singlet -48.845266 5.17 41659 240.046 1.07E-02 -9.42E-02 1.43E-01 -2.35E-01 2.91E-01
15 singlet -48.843327 5.22 42085 237.619 3.67E-02 -1.47E-01 1.32E-01 4.98E-01 5.36E-01
16 singlet -48.840011 5.31 42812 233.580 1.15E-02 1.39E-01 -1.04E-01 2.41E-01 2.97E-01
17 singlet -48.838554 5.35 43132 231.848 1.01E-01 3.32E-01 -5.38E-01 -6.13E-01 8.81E-01
18 singlet -48.836095 5.41 43672 228.983 7.82E-03 -3.95E-02 2.05E-01 -1.22E-01 2.42E-01
19 singlet -48.834476 5.46 44027 227.135 3.16E-02 -5.30E-02 -1.68E-01 4.53E-01 4.86E-01
20 singlet -48.833118 5.50 44325 225.607 1.86E-02 -1.18E-01 9.70E-04 3.53E-01 3.72E-01
21 singlet -48.831403 5.54 44702 223.708 1.83E-02 2.44E-02 3.21E-01 -1.75E-01 3.67E-01
22 singlet -48.830246 5.57 44956 222.444 6.59E-03 1.74E-01 1.43E-02 -1.33E-01 2.19E-01
23 singlet -48.827387 5.65 45583 219.382 1.13E-02 -1.05E-01 -1.27E-01 2.34E-01 2.86E-01
24 singlet -48.826296 5.68 45822 218.236 1.26E-03 6.12E-02 -3.75E-02 -6.24E-02 9.51E-02
25 singlet -48.821859 5.80 46796 213.695 6.99E-02 -4.10E-02 6.99E-01 -3.84E-02 7.01E-01
26 singlet -48.820066 5.85 47190 211.912 1.63E-01 8.48E-02 -1.05 1.32E-01 1.06
27 singlet -48.817365 5.92 47783 209.283 1.51E-03 -9.85E-02 -1.47E-02 2.19E-02 1.02E-01
28 singlet -48.814221 6.01 48473 206.304 4.27E-02 -1.09E-03 5.29E-01 -1.01E-01 5.39E-01
29 singlet -48.813947 6.02 48533 206.049 1.87E-01 -2.24E-03 -1.12 -8.18E-02 1.12
30 singlet -48.812533 6.06 48843 204.740 9.38E-02 -4.11E-02 -7.80E-01 1.44E-01 7.95E-01
31 singlet -48.811878 6.07 48987 204.139 1.15E-02 5.81E-02 1.44E-01 -2.30E-01 2.78E-01
32 singlet -48.811737 6.08 49018 204.010 2.05E-02 2.88E-02 3.41E-01 -1.43E-01 3.71E-01
33 singlet -48.809109 6.15 49594 201.638 3.53E-02 -4.48E-02 4.36E-01 -2.04E-01 4.84E-01
34 singlet -48.808998 6.15 49619 201.538 3.10E-03 1.49E-02 -1.26E-01 6.61E-02 1.43E-01
35 singlet -48.805772 6.24 50327 198.703 8.01E-03 -1.45E-02 -6.40E-02 2.19E-01 2.29E-01
36 singlet -48.802058 6.34 51142 195.536 1.17E-01 3.04E-02 5.84E-01 -6.41E-01 8.68E-01
37 singlet -48.800490 6.38 51486 194.229 5.14E-02 -3.66E-02 1.04E-02 5.72E-01 5.73E-01
38 singlet -48.798049 6.45 52022 192.229 1.93E-01 5.37E-02 8.71E-01 -6.80E-01 1.10
39 singlet -48.796517 6.49 52358 190.994 9.95E-02 8.38E-02 -7.42E-01 2.58E-01 7.91E-01
40 singlet -48.795136 6.53 52661 189.895 8.27E-03 -1.62E-02 2.26E-01 -1.64E-02 2.27E-01
41 singlet -48.793283 6.58 53068 188.440 4.64E-03 -5.84E-02 -9.02E-02 1.31E-01 1.69E-01
42 singlet -48.792728 6.59 53190 188.008 7.05E-03 1.09E-01 -1.48E-01 9.88E-02 2.08E-01
43 singlet -48.790980 6.64 53573 186.662 4.57E-02 9.67E-02 -1.23E-01 5.06E-01 5.30E-01
44 singlet -48.787847 6.73 54261 184.296 4.10E-02 5.68E-02 3.21E-01 -3.77E-01 4.99E-01
45 singlet -48.787035 6.75 54439 183.693 3.10E-02 8.90E-02 1.93E-01 3.77E-01 4.33E-01
46 singlet -48.786121 6.77 54640 183.019 2.06E-02 -6.70E-02 -1.96E-01 2.85E-01 3.53E-01
47 singlet -48.784790 6.81 54932 182.046 4.60E-02 -1.96E-01 -2.04E-01 4.42E-01 5.25E-01
48 singlet -48.783851 6.84 55138 181.365 3.71E-02 4.31E-02 -2.48E-01 -3.98E-01 4.71E-01
49 singlet -48.782307 6.88 55477 180.257 1.37E-02 1.67E-01 -9.57E-02 -2.10E-01 2.85E-01
50 singlet -48.781714 6.89 55607 179.835 1.59E-02 8.08E-03 -3.06E-02 3.05E-01 3.07E-01
51 singlet -48.780523 6.93 55868 178.994 6.35E-03 -9.81E-02 1.06E-01 1.27E-01 1.93E-01
52 singlet -48.780259 6.93 55926 178.808 1.94E-03 7.56E-02 -7.10E-02 2.55E-02 1.06E-01
53 singlet -48.779688 6.95 56052 178.409 1.95E-02 9.79E-03 -3.23E-01 9.83E-02 3.38E-01
54 singlet -48.779546 6.95 56083 178.309 5.88E-02 6.75E-02 -2.73E-01 -5.15E-01 5.87E-01
55 singlet -48.778782 6.97 56250 177.778 5.14E-02 -2.67E-01 -8.98E-02 4.70E-01 5.48E-01
56 singlet -48.776941 7.02 56655 176.510 6.71E-02 3.14E-01 -2.13E-01 4.95E-01 6.24E-01
57 singlet -48.775997 7.05 56862 175.867 9.43E-02 -1.03E-01 -4.06E-01 6.08E-01 7.39E-01
58 singlet -48.775052 7.08 57069 175.228 9.35E-02 2.18E-01 -2.27E-01 -6.63E-01 7.34E-01
59 singlet -48.773761 7.11 57352 174.362 5.81E-03 -1.35E-02 5.47E-02 -1.73E-01 1.82E-01
60 singlet -48.771389 7.18 57873 172.794 1.07E-01 -1.89E-01 5.64E-01 5.06E-01 7.81E-01
61 singlet -48.770991 7.19 57961 172.533 9.33E-02 2.63E-01 -3.34E-01 -5.90E-01 7.27E-01
62 singlet -48.770293 7.21 58114 172.078 1.21E-02 -1.45E-01 2.16E-01 -2.71E-02 2.62E-01
63 singlet -48.768868 7.24 58426 171.157 5.10E-02 8.92E-02 -3.89E-01 3.58E-01 5.36E-01
64 singlet -48.767618 7.28 58701 170.357 5.61E-02 -2.60E-01 4.21E-01 2.64E-01 5.61E-01
65 singlet -48.767244 7.29 58783 170.120 4.01E-02 -4.70E-03 -4.28E-01 -2.02E-01 4.74E-01
66 singlet -48.766253 7.32 59000 169.493 1.33E-02 7.16E-02 1.94E-01 -1.77E-01 2.72E-01
67 singlet -48.765824 7.33 59094 169.222 6.45E-02 3.79E-01 -3.53E-01 -2.99E-01 5.99E-01
68 singlet -48.765471 7.34 59172 169.001 1.55E-02 2.83E-01 -7.60E-02 9.61E-03 2.94E-01
69 singlet -48.764994 7.35 59277 168.703 2.99E-02 -2.05E-01 2.98E-01 1.87E-01 4.08E-01
70 singlet -48.763831 7.38 59532 167.979 8.88E-02 -4.41E-01 3.56E-01 4.12E-01 7.01E-01
71 singlet -48.763198 7.40 59671 167.588 1.84E-02 -1.90E-01 2.54E-01 2.83E-02 3.19E-01
72 singlet -48.762636 7.41 59794 167.242 2.04E-02 9.50E-02 -2.69E-01 1.76E-01 3.35E-01
73 singlet -48.762559 7.42 59811 167.195 5.25E-02 3.74E-01 1.47E-02 -3.86E-01 5.37E-01
74 singlet -48.762065 7.43 59919 166.892 4.20E-02 -2.85E-01 -8.86E-02 3.76E-01 4.80E-01
75 singlet -48.761254 7.45 60098 166.398 6.15E-02 -2.20E-01 7.34E-02 5.32E-01 5.80E-01
76 singlet -48.758950 7.51 60603 165.010 1.18E-02 -4.25E-02 2.49E-01 -2.21E-02 2.54E-01
77 singlet -48.758325 7.53 60740 164.637 4.72E-02 -1.98E-01 4.54E-01 1.00E-01 5.05E-01
78 singlet -48.757997 7.54 60812 164.442 3.81E-02 2.10E-01 -2.97E-01 -2.72E-01 4.54E-01
79 singlet -48.757085 7.56 61012 163.903 2.47E-03 4.77E-02 4.55E-03 1.05E-01 1.15E-01
80 singlet -48.756073 7.59 61234 163.308 9.08E-02 1.10E-01 -3.47E-02 -6.89E-01 6.98E-01
81 singlet -48.755458 7.61 61369 162.949 7.31E-02 -5.96E-02 -3.90E-02 6.22E-01 6.26E-01
82 singlet -48.754827 7.63 61508 162.582 3.79E-03 -1.67E-02 1.29E-01 -5.84E-02 1.42E-01
83 singlet -48.754513 7.63 61577 162.400 9.70E-03 1.13E-01 -8.13E-02 1.80E-01 2.27E-01
84 singlet -48.753966 7.65 61697 162.084 1.23E-01 -4.91E-01 6.35E-01 -1.09E-01 8.10E-01
85 singlet -48.753448 7.66 61811 161.786 3.70E-03 -1.08E-01 -9.37E-03 8.87E-02 1.40E-01
86 singlet -48.753206 7.67 61864 161.647 2.75E-02 2.95E-01 -2.29E-01 -8.18E-02 3.83E-01
87 singlet -48.751970 7.70 62135 160.942 6.49E-02 -2.43E-01 -1.44E-01 5.13E-01 5.86E-01
88 singlet -48.751447 7.72 62250 160.644 2.67E-03 1.15E-01 1.98E-02 2.21E-02 1.18E-01
89 singlet -48.750553 7.74 62446 160.140 4.87E-02 -1.56E-01 -1.81E-01 4.46E-01 5.07E-01
90 singlet -48.749761 7.76 62620 159.695 1.45E-01 4.28E-01 2.28E-01 -7.28E-01 8.75E-01
91 singlet -48.748440 7.80 62910 158.959 3.69E-02 -6.36E-03 2.22E-01 -3.78E-01 4.39E-01
92 singlet -48.748256 7.80 62950 158.857 1.67E-02 9.32E-02 -7.91E-02 -2.69E-01 2.96E-01
93 singlet -48.747916 7.81 63025 158.669 4.74E-03 1.19E-01 1.03E-03 1.02E-01 1.57E-01
94 singlet -48.747339 7.83 63151 158.351 2.40E-02 -1.38E-01 1.46E-01 2.91E-01 3.54E-01
95 singlet -48.746688 7.85 63294 157.994 2.40E-03 4.17E-02 8.93E-02 -5.25E-02 1.11E-01
96 singlet -48.746352 7.86 63368 157.810 1.25E-02 -1.00E-01 1.93E-01 -1.31E-01 2.54E-01
97 singlet -48.745705 7.87 63510 157.457 4.41E-02 -2.90E-01 -2.03E-02 3.79E-01 4.78E-01
98 singlet -48.745124 7.89 63638 157.141 6.39E-03 9.79E-02 2.75E-02 -1.50E-01 1.81E-01
99 singlet -48.744899 7.90 63687 157.020 1.15E-02 -1.52E-01 7.68E-02 1.74E-01 2.43E-01
100 singlet -48.743720 7.93 63946 156.384 2.11E-02 -5.81E-02 2.06E-01 -2.50E-01 3.29E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.20Osc. strength : 5.12E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.7771 98a -3.1935 2.48
97a -6.8314 98a -3.1935 93.51

2 singlet∆E (eV): 3.87Osc. strength : 1.29E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.9828 98a -3.1935 2.41
96a -7.7771 98a -3.1935 89.46
97a -6.8314 98a -3.1935 1.77
97a -6.8314 101a -0.8682 1.77

3 singlet∆E (eV): 3.96Osc. strength : 4.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.4589 98a -3.1935 2.66
93a -8.3578 98a -3.1935 17.42
95a -7.9828 98a -3.1935 46.03
97a -6.8314 99a -2.1075 26.62
97a -6.8314 100a -1.7864 2.02

4 singlet∆E (eV): 4.07Osc. strength : 2.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.3578 98a -3.1935 10.93
94a -8.2112 98a -3.1935 36.41
97a -6.8314 99a -2.1075 28.58
97a -6.8314 100a -1.7864 16.77

5 singlet∆E (eV): 4.17Osc. strength : 2.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.4589 98a -3.1935 19.01
93a -8.3578 98a -3.1935 40.66
94a -8.2112 98a -3.1935 8.4
95a -7.9828 98a -3.1935 8.34
97a -6.8314 99a -2.1075 3.39
97a -6.8314 100a -1.7864 13.71

6 singlet∆E (eV): 4.38Osc. strength : 1.06E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.1364 98a -3.1935 2.22
90a -8.9712 98a -3.1935 3.36
92a -8.4589 98a -3.1935 28.35
92a -8.4589 99a -2.1075 2.31
93a -8.3578 98a -3.1935 19.6
95a -7.9828 98a -3.1935 17.85
95a -7.9828 99a -2.1075 1.35
97a -6.8314 99a -2.1075 10.36
97a -6.8314 100a -1.7864 8.43

7 singlet∆E (eV): 4.45Osc. strength : 8.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.9712 98a -3.1935 25.09
91a -8.6376 98a -3.1935 6
92a -8.4589 99a -2.1075 1.22
93a -8.3578 99a -2.1075 9.63
93a -8.3578 100a -1.7864 1.27
94a -8.2112 98a -3.1935 20.23
95a -7.9828 98a -3.1935 8.65
97a -6.8314 99a -2.1075 15.27
97a -6.8314 100a -1.7864 3.44

8 singlet∆E (eV): 4.54Osc. strength : 3.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.1364 98a -3.1935 1.21
90a -8.9712 98a -3.1935 20.11
93a -8.3578 99a -2.1075 9.39
93a -8.3578 100a -1.7864 1.29
94a -8.2112 98a -3.1935 26.25
95a -7.9828 100a -1.7864 1.1
97a -6.8314 99a -2.1075 1.1
97a -6.8314 100a -1.7864 31.04

9 singlet∆E (eV): 4.68Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.9712 98a -3.1935 1.37
91a -8.6376 98a -3.1935 76.91
91a -8.6376 99a -2.1075 6.27
91a -8.6376 100a -1.7864 4.76
97a -6.8314 100a -1.7864 1.77

10 singlet∆E (eV): 4.74Osc. strength : 4.38E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.9712 98a -3.1935 5.6
92a -8.4589 98a -3.1935 38.43
93a -8.3578 98a -3.1935 4.28
93a -8.3578 99a -2.1075 3.65
95a -7.9828 98a -3.1935 7.91
96a -7.7771 98a -3.1935 1.48
97a -6.8314 99a -2.1075 6.68
97a -6.8314 100a -1.7864 16.99
97a -6.8314 102a -0.7030 2.22
97a -6.8314 103a -0.3468 1.47

11 singlet∆E (eV): 4.88Osc. strength : 9.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.9712 98a -3.1935 5.22
93a -8.3578 99a -2.1075 1.46
96a -7.7771 98a -3.1935 1.33
96a -7.7771 99a -2.1075 61.5
96a -7.7771 100a -1.7864 2.21
97a -6.8314 101a -0.8682 17.66
97a -6.8314 102a -0.7030 3.41

12 singlet∆E (eV): 4.93Osc. strength : 2.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.9712 98a -3.1935 29
92a -8.4589 99a -2.1075 3.33
93a -8.3578 99a -2.1075 24.66
93a -8.3578 100a -1.7864 5.74
95a -7.9828 99a -2.1075 21.35
95a -7.9828 100a -1.7864 1.06
97a -6.8314 101a -0.8682 3.73
97a -6.8314 102a -0.7030 1.57

13 singlet∆E (eV): 5.13Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6376 98a -3.1935 13.45
91a -8.6376 99a -2.1075 18.46
91a -8.6376 100a -1.7864 49.92
91a -8.6376 106a 0.9069 1.48
94a -8.2112 99a -2.1075 2.26
94a -8.2112 100a -1.7864 3.49
95a -7.9828 99a -2.1075 2.42
97a -6.8314 102a -0.7030 1.15

14 singlet∆E (eV): 5.17Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.1364 98a -3.1935 3.13
90a -8.9712 98a -3.1935 2.2
91a -8.6376 100a -1.7864 1.18
92a -8.4589 100a -1.7864 3.57
93a -8.3578 99a -2.1075 9.98
94a -8.2112 98a -3.1935 2.05
94a -8.2112 99a -2.1075 5.49
94a -8.2112 100a -1.7864 1.3
95a -7.9828 99a -2.1075 28.51
95a -7.9828 100a -1.7864 7.4

15 singlet∆E (eV): 5.22Osc. strength : 3.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.1364 98a -3.1935 37.03
92a -8.4589 98a -3.1935 1.23
92a -8.4589 99a -2.1075 2.06
95a -7.9828 100a -1.7864 1.97
96a -7.7771 99a -2.1075 5.1
97a -6.8314 101a -0.8682 24.14
97a -6.8314 102a -0.7030 9.88
97a -6.8314 103a -0.3468 7.79

16 singlet∆E (eV): 5.31Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.1364 98a -3.1935 2.09
91a -8.6376 99a -2.1075 1.24
92a -8.4589 99a -2.1075 4.7
93a -8.3578 99a -2.1075 2.33
93a -8.3578 100a -1.7864 2.27
94a -8.2112 99a -2.1075 22.4
95a -7.9828 99a -2.1075 8.9
95a -7.9828 100a -1.7864 18.72
96a -7.7771 99a -2.1075 1.82
96a -7.7771 100a -1.7864 20.4

17 singlet∆E (eV): 5.35Osc. strength : 1.01E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.6172 98a -3.1935 1.4
89a -9.1364 98a -3.1935 25.68
90a -8.9712 98a -3.1935 1.34
93a -8.3578 99a -2.1075 1.46
94a -8.2112 100a -1.7864 1.15
95a -7.9828 99a -2.1075 17.52
95a -7.9828 100a -1.7864 1.52
96a -7.7771 99a -2.1075 5.36
96a -7.7771 103a -0.3468 1.41
97a -6.8314 101a -0.8682 30.55

18 singlet∆E (eV): 5.41Osc. strength : 7.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.6172 98a -3.1935 4.65
89a -9.1364 98a -3.1935 6.28
91a -8.6376 100a -1.7864 1.1
94a -8.2112 99a -2.1075 3.58
94a -8.2112 100a -1.7864 1.21
95a -7.9828 99a -2.1075 4.12
95a -7.9828 100a -1.7864 2.86
96a -7.7771 99a -2.1075 6.21
96a -7.7771 100a -1.7864 35.5
97a -6.8314 102a -0.7030 28.09

19 singlet∆E (eV): 5.46Osc. strength : 3.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.1364 99a -2.1075 1.43
90a -8.9712 99a -2.1075 47.46
90a -8.9712 100a -1.7864 9.91
90a -8.9712 102a -0.7030 2.12
92a -8.4589 98a -3.1935 1.97
92a -8.4589 99a -2.1075 8.05
92a -8.4589 100a -1.7864 1.78
93a -8.3578 98a -3.1935 1.66
94a -8.2112 99a -2.1075 4.34
94a -8.2112 100a -1.7864 3.06

20 singlet∆E (eV): 5.50Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.6172 98a -3.1935 3.39
88a -9.4186 98a -3.1935 2.7
89a -9.1364 98a -3.1935 3.3
90a -8.9712 99a -2.1075 5.55
92a -8.4589 99a -2.1075 8.67
92a -8.4589 100a -1.7864 3.53
93a -8.3578 100a -1.7864 2.18
94a -8.2112 99a -2.1075 1.26
95a -7.9828 99a -2.1075 2.5
95a -7.9828 100a -1.7864 23.5

21 singlet∆E (eV): 5.54Osc. strength : 1.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.6172 98a -3.1935 1.19
88a -9.4186 98a -3.1935 22.08
89a -9.1364 100a -1.7864 1.05
92a -8.4589 99a -2.1075 17.25
92a -8.4589 100a -1.7864 1.84
93a -8.3578 99a -2.1075 2.29
94a -8.2112 99a -2.1075 16.91
94a -8.2112 100a -1.7864 7.82
95a -7.9828 100a -1.7864 3.9
96a -7.7771 100a -1.7864 4.9

22 singlet∆E (eV): 5.57Osc. strength : 6.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4186 98a -3.1935 69.24
88a -9.4186 99a -2.1075 1.46
92a -8.4589 99a -2.1075 9.13
92a -8.4589 100a -1.7864 1.94
94a -8.2112 99a -2.1075 6.81
94a -8.2112 100a -1.7864 4.54
97a -6.8314 102a -0.7030 1.26

23 singlet∆E (eV): 5.65Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.6172 98a -3.1935 64.43
89a -9.1364 99a -2.1075 1.13
90a -8.9712 99a -2.1075 1.65
92a -8.4589 99a -2.1075 1.5
93a -8.3578 99a -2.1075 2.89
94a -8.2112 99a -2.1075 5.64
95a -7.9828 100a -1.7864 9.41
97a -6.8314 102a -0.7030 2.94
97a -6.8314 103a -0.3468 2.61

24 singlet∆E (eV): 5.68Osc. strength : 1.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.6172 98a -3.1935 19.91
88a -9.4186 98a -3.1935 1.21
89a -9.1364 98a -3.1935 1.42
90a -8.9712 99a -2.1075 8.14
92a -8.4589 99a -2.1075 7.95
93a -8.3578 99a -2.1075 9.34
93a -8.3578 100a -1.7864 1.45
94a -8.2112 99a -2.1075 13.16
94a -8.2112 100a -1.7864 5.34
95a -7.9828 100a -1.7864 15.63

25 singlet∆E (eV): 5.80Osc. strength : 6.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.9712 100a -1.7864 2.2
92a -8.4589 99a -2.1075 5.76
93a -8.3578 99a -2.1075 4.19
93a -8.3578 100a -1.7864 52.45
94a -8.2112 100a -1.7864 8.76
95a -7.9828 99a -2.1075 1.61
95a -7.9828 100a -1.7864 1.79
95a -7.9828 102a -0.7030 1.33
96a -7.7771 101a -0.8682 1.62
97a -6.8314 103a -0.3468 10

26 singlet∆E (eV): 5.85Osc. strength : 1.63E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.1364 98a -3.1935 1.39
89a -9.1364 99a -2.1075 1.55
90a -8.9712 100a -1.7864 1.43
91a -8.6376 100a -1.7864 2.25
92a -8.4589 99a -2.1075 5.2
92a -8.4589 100a -1.7864 12
93a -8.3578 99a -2.1075 2.55
93a -8.3578 100a -1.7864 14.71
94a -8.2112 99a -2.1075 6.53
94a -8.2112 100a -1.7864 8.14

27 singlet∆E (eV): 5.92Osc. strength : 1.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.8889 98a -3.1935 3.44
90a -8.9712 99a -2.1075 1.9
92a -8.4589 99a -2.1075 2.63
92a -8.4589 100a -1.7864 45.46
92a -8.4589 104a 0.3531 1.67
93a -8.3578 99a -2.1075 1.49
93a -8.3578 100a -1.7864 1.17
94a -8.2112 101a -0.8682 1.21
94a -8.2112 102a -0.7030 1.26
95a -7.9828 100a -1.7864 1.27

28 singlet∆E (eV): 6.01Osc. strength : 4.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.5908 98a -3.1935 4.06
83a -10.3850 98a -3.1935 1.98
85a -10.2350 98a -3.1935 15.15
86a -9.8889 98a -3.1935 64.04
94a -8.2112 100a -1.7864 1.99
97a -6.8314 103a -0.3468 3.62

29 singlet∆E (eV): 6.02Osc. strength : 1.87E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.3850 98a -3.1935 4.97
84a -10.3334 98a -3.1935 2.63
85a -10.2350 98a -3.1935 2.34
89a -9.1364 98a -3.1935 2.17
89a -9.1364 99a -2.1075 2.48
91a -8.6376 99a -2.1075 12.1
92a -8.4589 100a -1.7864 7.37
93a -8.3578 100a -1.7864 3.29
94a -8.2112 100a -1.7864 23
94a -8.2112 101a -0.8682 2.65

30 singlet∆E (eV): 6.06Osc. strength : 9.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.3850 98a -3.1935 1.01
85a -10.2350 98a -3.1935 12.46
86a -9.8889 98a -3.1935 13.29
89a -9.1364 99a -2.1075 1.11
89a -9.1364 100a -1.7864 1.2
91a -8.6376 99a -2.1075 13.59
91a -8.6376 100a -1.7864 13.23
92a -8.4589 99a -2.1075 1.38
92a -8.4589 101a -0.8682 1.36
92a -8.4589 102a -0.7030 1.82

31 singlet∆E (eV): 6.07Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.2350 98a -3.1935 5.05
89a -9.1364 99a -2.1075 1.18
90a -8.9712 99a -2.1075 2.44
91a -8.6376 99a -2.1075 35.81
91a -8.6376 100a -1.7864 13.56
92a -8.4589 99a -2.1075 3.9
92a -8.4589 100a -1.7864 2.9
92a -8.4589 102a -0.7030 1.52
92a -8.4589 104a 0.3531 3.08
93a -8.3578 99a -2.1075 1.31

32 singlet∆E (eV): 6.08Osc. strength : 2.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.5908 98a -3.1935 1.19
83a -10.3850 98a -3.1935 7.3
84a -10.3334 98a -3.1935 3.24
85a -10.2350 98a -3.1935 43.57
85a -10.2350 99a -2.1075 1.69
86a -9.8889 98a -3.1935 9.9
91a -8.6376 99a -2.1075 1.94
91a -8.6376 100a -1.7864 1.74
92a -8.4589 99a -2.1075 1.78
92a -8.4589 100a -1.7864 1.83

33 singlet∆E (eV): 6.15Osc. strength : 3.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.5908 98a -3.1935 5.22
83a -10.3850 98a -3.1935 5.5
84a -10.3334 98a -3.1935 1.27
85a -10.2350 98a -3.1935 2.7
89a -9.1364 99a -2.1075 2.16
92a -8.4589 101a -0.8682 4.05
94a -8.2112 101a -0.8682 2.21
95a -7.9828 101a -0.8682 16
95a -7.9828 102a -0.7030 2.64
95a -7.9828 103a -0.3468 6.05

34 singlet∆E (eV): 6.15Osc. strength : 3.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.5908 98a -3.1935 10.48
82a -10.5908 99a -2.1075 1.2
83a -10.3850 98a -3.1935 44.21
85a -10.2350 98a -3.1935 5.72
85a -10.2350 99a -2.1075 1.05
86a -9.8889 98a -3.1935 2.48
89a -9.1364 99a -2.1075 4.1
90a -8.9712 99a -2.1075 1.13
94a -8.2112 100a -1.7864 1.75
94a -8.2112 102a -0.7030 1.24

35 singlet∆E (eV): 6.24Osc. strength : 8.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.5908 98a -3.1935 32.32
83a -10.3850 98a -3.1935 4.35
83a -10.3850 99a -2.1075 3.24
84a -10.3334 98a -3.1935 37.93
89a -9.1364 99a -2.1075 6.53
91a -8.6376 99a -2.1075 1.16
92a -8.4589 100a -1.7864 1.51
97a -6.8314 104a 0.3531 1.05

36 singlet∆E (eV): 6.34Osc. strength : 1.17E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.5908 98a -3.1935 1.64
83a -10.3850 98a -3.1935 13.09
85a -10.2350 98a -3.1935 1.25
89a -9.1364 98a -3.1935 1.42
89a -9.1364 99a -2.1075 45.72
90a -8.9712 99a -2.1075 5.96
90a -8.9712 100a -1.7864 5.75
92a -8.4589 100a -1.7864 1.21
93a -8.3578 100a -1.7864 1.11
95a -7.9828 101a -0.8682 4.16

37 singlet∆E (eV): 6.38Osc. strength : 5.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.1364 99a -2.1075 4.16
89a -9.1364 100a -1.7864 11.33
90a -8.9712 99a -2.1075 3.88
90a -8.9712 100a -1.7864 29
93a -8.3578 100a -1.7864 2.76
93a -8.3578 102a -0.7030 1.06
94a -8.2112 101a -0.8682 2.72
94a -8.2112 102a -0.7030 1.31
95a -7.9828 102a -0.7030 1.24
95a -7.9828 104a 0.3531 1.28

38 singlet∆E (eV): 6.45Osc. strength : 1.93E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.5908 98a -3.1935 11.96
83a -10.3850 98a -3.1935 2.97
84a -10.3334 98a -3.1935 7.54
89a -9.1364 99a -2.1075 3.58
90a -8.9712 99a -2.1075 1.33
90a -8.9712 100a -1.7864 15.56
94a -8.2112 100a -1.7864 1.22
94a -8.2112 101a -0.8682 1.39
95a -7.9828 103a -0.3468 1.46
96a -7.7771 101a -0.8682 25.48

39 singlet∆E (eV): 6.49Osc. strength : 9.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.5908 98a -3.1935 6.78
83a -10.3850 98a -3.1935 2.07
84a -10.3334 98a -3.1935 8.72
89a -9.1364 99a -2.1075 2.99
89a -9.1364 100a -1.7864 28.68
90a -8.9712 99a -2.1075 4.8
90a -8.9712 100a -1.7864 17.84
92a -8.4589 100a -1.7864 2.89
93a -8.3578 100a -1.7864 1.32
94a -8.2112 101a -0.8682 7.25

40 singlet∆E (eV): 6.53Osc. strength : 8.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.3334 98a -3.1935 3.41
92a -8.4589 101a -0.8682 5.95
92a -8.4589 102a -0.7030 4.1
95a -7.9828 101a -0.8682 6.58
95a -7.9828 102a -0.7030 10.6
95a -7.9828 103a -0.3468 1.63
96a -7.7771 101a -0.8682 3.87
96a -7.7771 102a -0.7030 2.32
97a -6.8314 104a 0.3531 48.35

41 singlet∆E (eV): 6.58Osc. strength : 4.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.9453 98a -3.1935 3.05
84a -10.3334 98a -3.1935 2.25
88a -9.4186 99a -2.1075 15.93
88a -9.4186 100a -1.7864 12.66
89a -9.1364 100a -1.7864 2.34
90a -8.9712 101a -0.8682 1.11
90a -8.9712 102a -0.7030 1.21
92a -8.4589 104a 0.3531 1.67
93a -8.3578 101a -0.8682 9.67
93a -8.3578 102a -0.7030 9.51

42 singlet∆E (eV): 6.59Osc. strength : 7.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4186 98a -3.1935 1.58
88a -9.4186 99a -2.1075 36.41
88a -9.4186 100a -1.7864 26.74
89a -9.1364 100a -1.7864 1.54
90a -8.9712 100a -1.7864 1.84
93a -8.3578 101a -0.8682 4.16
93a -8.3578 102a -0.7030 3.95
95a -7.9828 102a -0.7030 3.73
96a -7.7771 102a -0.7030 2.28
96a -7.7771 103a -0.3468 1.84

43 singlet∆E (eV): 6.64Osc. strength : 4.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.5908 98a -3.1935 2.36
84a -10.3334 98a -3.1935 2.84
89a -9.1364 100a -1.7864 13.3
90a -8.9712 100a -1.7864 1.6
90a -8.9712 101a -0.8682 1.04
90a -8.9712 102a -0.7030 1.59
92a -8.4589 101a -0.8682 6.15
92a -8.4589 102a -0.7030 6.45
93a -8.3578 101a -0.8682 16.83
93a -8.3578 102a -0.7030 8.12

44 singlet∆E (eV): 6.73Osc. strength : 4.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.9453 98a -3.1935 6.61
84a -10.3334 99a -2.1075 1.97
87a -9.6172 99a -2.1075 4.99
89a -9.1364 99a -2.1075 2.32
89a -9.1364 100a -1.7864 7.15
92a -8.4589 103a -0.3468 1.23
94a -8.2112 101a -0.8682 2.3
94a -8.2112 103a -0.3468 1.06
95a -7.9828 101a -0.8682 1.02
95a -7.9828 102a -0.7030 2.8

45 singlet∆E (eV): 6.75Osc. strength : 3.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.9453 98a -3.1935 7.87
87a -9.6172 99a -2.1075 11.17
92a -8.4589 101a -0.8682 1.9
92a -8.4589 102a -0.7030 2.71
92a -8.4589 103a -0.3468 1.27
92a -8.4589 104a 0.3531 1.32
94a -8.2112 101a -0.8682 2.59
95a -7.9828 101a -0.8682 7.7
95a -7.9828 102a -0.7030 3.45
95a -7.9828 103a -0.3468 5.18

46 singlet∆E (eV): 6.77Osc. strength : 2.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.9668 98a -3.1935 2.28
80a -11.0655 98a -3.1935 16.8
80a -11.0655 99a -2.1075 1.25
81a -10.9453 98a -3.1935 44.31
89a -9.1364 100a -1.7864 2.46
93a -8.3578 101a -0.8682 2.78
93a -8.3578 102a -0.7030 2.24
93a -8.3578 103a -0.3468 1.24
94a -8.2112 101a -0.8682 1.17
95a -7.9828 102a -0.7030 2.39

47 singlet∆E (eV): 6.81Osc. strength : 4.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.0655 98a -3.1935 1.34
87a -9.6172 99a -2.1075 3
89a -9.1364 100a -1.7864 3.16
92a -8.4589 104a 0.3531 4.68
93a -8.3578 101a -0.8682 5.26
93a -8.3578 102a -0.7030 1.85
93a -8.3578 104a 0.3531 2.36
94a -8.2112 101a -0.8682 38.12
94a -8.2112 102a -0.7030 3.85
95a -7.9828 101a -0.8682 13.86

48 singlet∆E (eV): 6.84Osc. strength : 3.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.0655 98a -3.1935 13.28
82a -10.5908 98a -3.1935 2.92
83a -10.3850 98a -3.1935 1.63
84a -10.3334 98a -3.1935 8.21
89a -9.1364 99a -2.1075 1.93
89a -9.1364 100a -1.7864 3.27
92a -8.4589 104a 0.3531 3.93
93a -8.3578 101a -0.8682 5.73
93a -8.3578 104a 0.3531 1.75
94a -8.2112 100a -1.7864 1.35

49 singlet∆E (eV): 6.88Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.3334 99a -2.1075 1.04
86a -9.8889 99a -2.1075 1.57
87a -9.6172 99a -2.1075 31.75
89a -9.1364 99a -2.1075 1.78
91a -8.6376 101a -0.8682 1.18
93a -8.3578 101a -0.8682 3.25
93a -8.3578 102a -0.7030 2.84
94a -8.2112 102a -0.7030 10.35
97a -6.8314 105a 0.8229 19.68
97a -6.8314 107a 1.0343 6.27

50 singlet∆E (eV): 6.89Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.5908 98a -3.1935 1.03
84a -10.3334 98a -3.1935 1.79
86a -9.8889 100a -1.7864 1.2
87a -9.6172 99a -2.1075 4.72
91a -8.6376 101a -0.8682 14.67
91a -8.6376 102a -0.7030 8.45
92a -8.4589 101a -0.8682 2.91
93a -8.3578 101a -0.8682 5.56
93a -8.3578 102a -0.7030 1.25
94a -8.2112 102a -0.7030 18.32

51 singlet∆E (eV): 6.93Osc. strength : 6.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.0655 98a -3.1935 18.17
81a -10.9453 98a -3.1935 2.23
88a -9.4186 99a -2.1075 13
88a -9.4186 100a -1.7864 18.48
92a -8.4589 101a -0.8682 14.45
92a -8.4589 104a 0.3531 1.89
93a -8.3578 102a -0.7030 4.35
93a -8.3578 103a -0.3468 1.14
94a -8.2112 101a -0.8682 3.4
94a -8.2112 102a -0.7030 4.81

52 singlet∆E (eV): 6.93Osc. strength : 1.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.0655 98a -3.1935 14.03
81a -10.9453 98a -3.1935 2.04
88a -9.4186 99a -2.1075 25.71
88a -9.4186 100a -1.7864 34.02
92a -8.4589 101a -0.8682 3.47
92a -8.4589 104a 0.3531 1.26
93a -8.3578 101a -0.8682 1.42
94a -8.2112 102a -0.7030 2.65
95a -7.9828 104a 0.3531 1.32

53 singlet∆E (eV): 6.95Osc. strength : 1.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.8889 99a -2.1075 1.27
87a -9.6172 99a -2.1075 3.49
89a -9.1364 100a -1.7864 1.2
90a -8.9712 101a -0.8682 2.56
91a -8.6376 101a -0.8682 1.12
91a -8.6376 102a -0.7030 1.06
92a -8.4589 101a -0.8682 1.51
92a -8.4589 102a -0.7030 8.23
93a -8.3578 101a -0.8682 30.23
93a -8.3578 102a -0.7030 29.03

54 singlet∆E (eV): 6.95Osc. strength : 5.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -11.5102 98a -3.1935 1.86
80a -11.0655 98a -3.1935 16.57
81a -10.9453 98a -3.1935 8.82
82a -10.5908 98a -3.1935 1.81
82a -10.5908 99a -2.1075 1.26
87a -9.6172 99a -2.1075 1.77
88a -9.4186 99a -2.1075 1.37
88a -9.4186 100a -1.7864 1.15
89a -9.1364 100a -1.7864 3.92
91a -8.6376 101a -0.8682 5.54

55 singlet∆E (eV): 6.97Osc. strength : 5.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.0655 98a -3.1935 1.68
87a -9.6172 99a -2.1075 3.45
91a -8.6376 101a -0.8682 13.07
91a -8.6376 102a -0.7030 6.33
92a -8.4589 101a -0.8682 1.87
92a -8.4589 102a -0.7030 6.56
93a -8.3578 103a -0.3468 2.58
94a -8.2112 101a -0.8682 2.22
94a -8.2112 102a -0.7030 12.26
94a -8.2112 104a 0.3531 1.21

56 singlet∆E (eV): 7.02Osc. strength : 6.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.9453 98a -3.1935 3.31
82a -10.5908 98a -3.1935 1.64
84a -10.3334 98a -3.1935 1.26
86a -9.8889 99a -2.1075 1.01
89a -9.1364 101a -0.8682 2.67
90a -8.9712 102a -0.7030 1.45
91a -8.6376 101a -0.8682 7.34
91a -8.6376 102a -0.7030 7.12
92a -8.4589 102a -0.7030 16.53
92a -8.4589 103a -0.3468 1.6

57 singlet∆E (eV): 7.05Osc. strength : 9.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.3850 99a -2.1075 2.87
84a -10.3334 98a -3.1935 1.1
84a -10.3334 99a -2.1075 1.84
85a -10.2350 99a -2.1075 1.43
86a -9.8889 99a -2.1075 2.42
87a -9.6172 99a -2.1075 3.85
87a -9.6172 100a -1.7864 3.1
89a -9.1364 102a -0.7030 1.11
90a -8.9712 99a -2.1075 1.13
90a -8.9712 100a -1.7864 1.28

58 singlet∆E (eV): 7.08Osc. strength : 9.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.8889 99a -2.1075 10.84
86a -9.8889 100a -1.7864 2.69
87a -9.6172 99a -2.1075 14.35
87a -9.6172 100a -1.7864 5.66
91a -8.6376 101a -0.8682 6.82
91a -8.6376 102a -0.7030 2.8
94a -8.2112 102a -0.7030 4.68
94a -8.2112 104a 0.3531 3.75
97a -6.8314 105a 0.8229 2.36
97a -6.8314 106a 0.9069 24.89

59 singlet∆E (eV): 7.11Osc. strength : 5.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.8889 99a -2.1075 11.65
86a -9.8889 100a -1.7864 3.45
87a -9.6172 100a -1.7864 1.35
91a -8.6376 101a -0.8682 1.04
93a -8.3578 103a -0.3468 1.48
97a -6.8314 105a 0.8229 9.58
97a -6.8314 106a 0.9069 10.22
97a -6.8314 107a 1.0343 42.84
97a -6.8314 109a 1.4453 2.02
97a -6.8314 110a 1.5091 4.24

60 singlet∆E (eV): 7.18Osc. strength : 1.07E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.3850 99a -2.1075 2.87
84a -10.3334 99a -2.1075 16.71
85a -10.2350 99a -2.1075 3.51
86a -9.8889 99a -2.1075 2.78
86a -9.8889 100a -1.7864 2.95
87a -9.6172 100a -1.7864 29.56
89a -9.1364 100a -1.7864 4.14
93a -8.3578 103a -0.3468 2.38
94a -8.2112 102a -0.7030 2.4
94a -8.2112 104a 0.3531 2.04

61 singlet∆E (eV): 7.19Osc. strength : 9.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -11.5102 98a -3.1935 3.26
79a -11.3756 98a -3.1935 1.71
82a -10.5908 99a -2.1075 2.37
82a -10.5908 100a -1.7864 3.07
83a -10.3850 100a -1.7864 2.5
84a -10.3334 100a -1.7864 1.26
86a -9.8889 99a -2.1075 28.16
86a -9.8889 100a -1.7864 7.39
87a -9.6172 99a -2.1075 1.05
87a -9.6172 100a -1.7864 13.14

62 singlet∆E (eV): 7.21Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -11.5102 98a -3.1935 9.61
82a -10.5908 98a -3.1935 1.17
83a -10.3850 99a -2.1075 1.13
84a -10.3334 99a -2.1075 1.57
85a -10.2350 98a -3.1935 4.01
85a -10.2350 99a -2.1075 53.55
85a -10.2350 100a -1.7864 4.26
85a -10.2350 103a -0.3468 1.3
93a -8.3578 102a -0.7030 1.88
93a -8.3578 103a -0.3468 3.38

63 singlet∆E (eV): 7.24Osc. strength : 5.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.8203 98a -3.1935 1.22
78a -11.5102 98a -3.1935 29.62
79a -11.3756 98a -3.1935 7.06
80a -11.0655 98a -3.1935 1.77
81a -10.9453 98a -3.1935 4.37
81a -10.9453 99a -2.1075 1.04
82a -10.5908 99a -2.1075 3.07
82a -10.5908 100a -1.7864 3.99
83a -10.3850 100a -1.7864 1.74
85a -10.2350 99a -2.1075 5.01

64 singlet∆E (eV): 7.28Osc. strength : 5.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.5958 98a -3.1935 1.56
78a -11.5102 98a -3.1935 5.89
79a -11.3756 98a -3.1935 10.38
82a -10.5908 100a -1.7864 1.08
84a -10.3334 99a -2.1075 10.52
85a -10.2350 99a -2.1075 3.75
86a -9.8889 100a -1.7864 9.79
87a -9.6172 99a -2.1075 1.01
87a -9.6172 100a -1.7864 7.62
90a -8.9712 101a -0.8682 3.4

65 singlet∆E (eV): 7.29Osc. strength : 4.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -12.0423 98a -3.1935 1.36
75a -11.9167 98a -3.1935 5.02
76a -11.8203 98a -3.1935 3.34
77a -11.5958 98a -3.1935 1.15
79a -11.3756 98a -3.1935 15.48
81a -10.9453 99a -2.1075 1.04
82a -10.5908 99a -2.1075 1.11
82a -10.5908 100a -1.7864 5.8
83a -10.3850 99a -2.1075 1.7
83a -10.3850 100a -1.7864 3.9

66 singlet∆E (eV): 7.31Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.9167 98a -3.1935 1.6
76a -11.8203 98a -3.1935 1.02
78a -11.5102 98a -3.1935 1.03
79a -11.3756 98a -3.1935 5.29
82a -10.5908 99a -2.1075 2.2
82a -10.5908 100a -1.7864 3.66
83a -10.3850 99a -2.1075 8.64
84a -10.3334 99a -2.1075 8.13
84a -10.3334 100a -1.7864 2.4
86a -9.8889 100a -1.7864 6.48

67 singlet∆E (eV): 7.33Osc. strength : 6.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.9167 98a -3.1935 4.61
76a -11.8203 98a -3.1935 5.62
78a -11.5102 98a -3.1935 3.19
79a -11.3756 98a -3.1935 3.44
83a -10.3850 99a -2.1075 16.9
85a -10.2350 99a -2.1075 3.14
86a -9.8889 99a -2.1075 1.22
86a -9.8889 100a -1.7864 5.28
87a -9.6172 100a -1.7864 3.13
91a -8.6376 101a -0.8682 2.32

68 singlet∆E (eV): 7.34Osc. strength : 1.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.9167 98a -3.1935 1.17
76a -11.8203 98a -3.1935 1.27
83a -10.3850 99a -2.1075 9.56
86a -9.8889 99a -2.1075 1.83
86a -9.8889 100a -1.7864 1.54
87a -9.6172 100a -1.7864 1.2
90a -8.9712 101a -0.8682 21.74
90a -8.9712 102a -0.7030 8.6
91a -8.6376 101a -0.8682 1.4
91a -8.6376 102a -0.7030 2.83

69 singlet∆E (eV): 7.35Osc. strength : 2.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -11.3756 98a -3.1935 1.46
82a -10.5908 99a -2.1075 2.35
82a -10.5908 100a -1.7864 3.71
83a -10.3850 99a -2.1075 9.45
84a -10.3334 99a -2.1075 2.88
84a -10.3334 100a -1.7864 1.18
86a -9.8889 100a -1.7864 1.54
87a -9.6172 100a -1.7864 1.7
89a -9.1364 101a -0.8682 2.16
90a -8.9712 101a -0.8682 15.69

70 singlet∆E (eV): 7.38Osc. strength : 8.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.9167 98a -3.1935 1.04
76a -11.8203 98a -3.1935 1.52
78a -11.5102 98a -3.1935 3.18
82a -10.5908 99a -2.1075 1.85
82a -10.5908 100a -1.7864 1.61
83a -10.3850 99a -2.1075 1.86
83a -10.3850 100a -1.7864 1.75
84a -10.3334 99a -2.1075 1.9
86a -9.8889 100a -1.7864 3.93
89a -9.1364 101a -0.8682 1.71

71 singlet∆E (eV): 7.40Osc. strength : 1.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.8203 98a -3.1935 1.54
77a -11.5958 98a -3.1935 1.51
78a -11.5102 98a -3.1935 2.08
79a -11.3756 98a -3.1935 4.1
83a -10.3850 99a -2.1075 8.34
83a -10.3850 100a -1.7864 1.77
84a -10.3334 99a -2.1075 2.66
86a -9.8889 99a -2.1075 6.3
86a -9.8889 100a -1.7864 6.29
91a -8.6376 101a -0.8682 1.11

72 singlet∆E (eV): 7.41Osc. strength : 2.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.8203 98a -3.1935 2.94
78a -11.5102 98a -3.1935 7.16
79a -11.3756 98a -3.1935 1.43
82a -10.5908 99a -2.1075 4.64
82a -10.5908 100a -1.7864 3.34
83a -10.3850 99a -2.1075 2.84
83a -10.3850 100a -1.7864 4.12
84a -10.3334 99a -2.1075 2.64
86a -9.8889 100a -1.7864 5.07
89a -9.1364 101a -0.8682 2.73

73 singlet∆E (eV): 7.42Osc. strength : 5.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -11.5102 98a -3.1935 2.34
79a -11.3756 98a -3.1935 1.59
83a -10.3850 99a -2.1075 8.09
83a -10.3850 100a -1.7864 2.09
84a -10.3334 99a -2.1075 7.87
86a -9.8889 99a -2.1075 7.13
86a -9.8889 100a -1.7864 9.85
89a -9.1364 102a -0.7030 1.82
90a -8.9712 101a -0.8682 2.92
91a -8.6376 101a -0.8682 1.62

74 singlet∆E (eV): 7.43Osc. strength : 4.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.5958 98a -3.1935 1.91
78a -11.5102 98a -3.1935 1.85
84a -10.3334 99a -2.1075 6.12
86a -9.8889 99a -2.1075 2.36
86a -9.8889 100a -1.7864 15.95
90a -8.9712 102a -0.7030 1.63
91a -8.6376 101a -0.8682 1.58
91a -8.6376 102a -0.7030 4.12
92a -8.4589 101a -0.8682 2.14
92a -8.4589 103a -0.3468 1.41

75 singlet∆E (eV): 7.45Osc. strength : 6.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.3334 99a -2.1075 2.01
87a -9.6172 100a -1.7864 1
90a -8.9712 101a -0.8682 1.78
90a -8.9712 102a -0.7030 1.5
92a -8.4589 101a -0.8682 1.14
92a -8.4589 103a -0.3468 7.46
93a -8.3578 103a -0.3468 5.82
94a -8.2112 103a -0.3468 1.05
95a -7.9828 103a -0.3468 9.38
96a -7.7771 101a -0.8682 1.28

76 singlet∆E (eV): 7.51Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.2350 101a -0.8682 2.23
89a -9.1364 101a -0.8682 11.04
89a -9.1364 102a -0.7030 1.4
90a -8.9712 101a -0.8682 14.84
90a -8.9712 102a -0.7030 38.32
91a -8.6376 101a -0.8682 1.68
91a -8.6376 102a -0.7030 2.07
91a -8.6376 104a 0.3531 1.24
93a -8.3578 103a -0.3468 1.78
96a -7.7771 104a 0.3531 1.45

77 singlet∆E (eV): 7.53Osc. strength : 4.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.9167 98a -3.1935 2.1
76a -11.8203 98a -3.1935 2.2
79a -11.3756 98a -3.1935 1.03
84a -10.3334 99a -2.1075 1.96
89a -9.1364 101a -0.8682 5.4
89a -9.1364 102a -0.7030 1.2
92a -8.4589 103a -0.3468 5.77
92a -8.4589 104a 0.3531 5.77
93a -8.3578 103a -0.3468 1.33
94a -8.2112 103a -0.3468 1.49

78 singlet∆E (eV): 7.54Osc. strength : 3.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.1364 101a -0.8682 6.46
89a -9.1364 102a -0.7030 7.77
90a -8.9712 101a -0.8682 6.12
90a -8.9712 102a -0.7030 13.15
91a -8.6376 104a 0.3531 2.53
92a -8.4589 102a -0.7030 1.06
92a -8.4589 104a 0.3531 4.86
94a -8.2112 104a 0.3531 5.01
95a -7.9828 104a 0.3531 1.94
96a -7.7771 104a 0.3531 5.05

79 singlet∆E (eV): 7.56Osc. strength : 2.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.9167 98a -3.1935 7.98
76a -11.8203 98a -3.1935 11.8
77a -11.5958 98a -3.1935 11
78a -11.5102 98a -3.1935 10.14
78a -11.5102 99a -2.1075 1.61
79a -11.3756 98a -3.1935 31.44
82a -10.5908 99a -2.1075 3.32
92a -8.4589 103a -0.3468 1.39
97a -6.8314 111a 1.6276 1.33
97a -6.8314 112a 1.8205 1.84

80 singlet∆E (eV): 7.59Osc. strength : 9.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -11.3756 98a -3.1935 1.39
82a -10.5908 99a -2.1075 2.77
89a -9.1364 101a -0.8682 2.36
91a -8.6376 104a 0.3531 12.04
91a -8.6376 106a 0.9069 1.92
92a -8.4589 103a -0.3468 2.82
94a -8.2112 104a 0.3531 11.92
95a -7.9828 104a 0.3531 1.27
95a -7.9828 108a 1.3183 1.15
96a -7.7771 104a 0.3531 4.68

81 singlet∆E (eV): 7.61Osc. strength : 7.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.9167 98a -3.1935 1.68
77a -11.5958 98a -3.1935 9.59
82a -10.5908 99a -2.1075 1.05
91a -8.6376 104a 0.3531 4.38
92a -8.4589 103a -0.3468 2.88
94a -8.2112 104a 0.3531 2.75
95a -7.9828 108a 1.3183 1.8
96a -7.7771 104a 0.3531 3.91
96a -7.7771 105a 0.8229 1.98
96a -7.7771 107a 1.0343 2.58

82 singlet∆E (eV): 7.63Osc. strength : 3.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.9668 98a -3.1935 5.13
75a -11.9167 98a -3.1935 4.22
76a -11.8203 98a -3.1935 1.15
77a -11.5958 98a -3.1935 18.39
80a -11.0655 99a -2.1075 1.99
82a -10.5908 99a -2.1075 14.4
82a -10.5908 100a -1.7864 5.83
83a -10.3850 100a -1.7864 1.13
86a -9.8889 100a -1.7864 1.28
89a -9.1364 101a -0.8682 3.59

83 singlet∆E (eV): 7.63Osc. strength : 9.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.9668 98a -3.1935 1.28
76a -11.8203 98a -3.1935 11.73
77a -11.5958 98a -3.1935 12.89
78a -11.5102 98a -3.1935 3.11
82a -10.5908 99a -2.1075 23.94
82a -10.5908 100a -1.7864 7.26
83a -10.3850 100a -1.7864 1.25
89a -9.1364 102a -0.7030 1.27
91a -8.6376 104a 0.3531 1.42
92a -8.4589 103a -0.3468 7.39

84 singlet∆E (eV): 7.65Osc. strength : 1.23E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.0655 100a -1.7864 1.64
85a -10.2350 101a -0.8682 3.01
85a -10.2350 102a -0.7030 1.59
89a -9.1364 101a -0.8682 21.86
89a -9.1364 102a -0.7030 1.36
90a -8.9712 101a -0.8682 2.99
91a -8.6376 104a 0.3531 26.11
91a -8.6376 105a 0.8229 1.54
91a -8.6376 106a 0.9069 2.03
92a -8.4589 103a -0.3468 7.45

85 singlet∆E (eV): 7.66Osc. strength : 3.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.2112 104a 0.3531 1.09
95a -7.9828 105a 0.8229 2.42
95a -7.9828 107a 1.0343 4.04
96a -7.7771 104a 0.3531 4.2
96a -7.7771 105a 0.8229 28.73
96a -7.7771 107a 1.0343 38.89
97a -6.8314 111a 1.6276 6.27
97a -6.8314 112a 1.8205 3.98

86 singlet∆E (eV): 7.67Osc. strength : 2.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.9668 98a -3.1935 6.42
75a -11.9167 98a -3.1935 5.19
80a -11.0655 99a -2.1075 1.98
80a -11.0655 100a -1.7864 2.12
82a -10.5908 99a -2.1075 3.58
85a -10.2350 101a -0.8682 1.49
88a -9.4186 101a -0.8682 2.75
88a -9.4186 102a -0.7030 1.98
89a -9.1364 101a -0.8682 4.55
89a -9.1364 102a -0.7030 3.05

87 singlet∆E (eV): 7.70Osc. strength : 6.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.9668 98a -3.1935 7.87
75a -11.9167 98a -3.1935 9.52
77a -11.5958 98a -3.1935 5.71
82a -10.5908 100a -1.7864 2.86
83a -10.3850 99a -2.1075 1.31
85a -10.2350 101a -0.8682 1.11
89a -9.1364 101a -0.8682 5.88
89a -9.1364 103a -0.3468 2.11
90a -8.9712 103a -0.3468 6.37
91a -8.6376 103a -0.3468 5.83

88 singlet∆E (eV): 7.72Osc. strength : 2.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.9668 98a -3.1935 12.55
75a -11.9167 98a -3.1935 4.92
76a -11.8203 98a -3.1935 6.26
77a -11.5958 98a -3.1935 8.51
80a -11.0655 99a -2.1075 1.21
80a -11.0655 100a -1.7864 1.15
82a -10.5908 99a -2.1075 5.44
83a -10.3850 100a -1.7864 1.04
84a -10.3334 100a -1.7864 5.71
85a -10.2350 100a -1.7864 1.11

89 singlet∆E (eV): 7.74Osc. strength : 4.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.5958 98a -3.1935 1.08
82a -10.5908 99a -2.1075 3.14
84a -10.3334 100a -1.7864 13.64
89a -9.1364 101a -0.8682 1.45
89a -9.1364 102a -0.7030 1.69
89a -9.1364 103a -0.3468 1.93
90a -8.9712 102a -0.7030 2.63
90a -8.9712 103a -0.3468 26.53
91a -8.6376 103a -0.3468 13.04
92a -8.4589 103a -0.3468 3.74

90 singlet∆E (eV): 7.76Osc. strength : 1.45E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -12.0423 98a -3.1935 1.03
77a -11.5958 98a -3.1935 2.41
84a -10.3334 99a -2.1075 1.12
84a -10.3334 100a -1.7864 1.84
85a -10.2350 101a -0.8682 3.99
85a -10.2350 102a -0.7030 1.88
88a -9.4186 101a -0.8682 1.12
89a -9.1364 101a -0.8682 1.09
89a -9.1364 102a -0.7030 32.83
90a -8.9712 102a -0.7030 1.07

91 singlet∆E (eV): 7.80Osc. strength : 3.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -12.0423 98a -3.1935 1
74a -11.9668 98a -3.1935 10.95
82a -10.5908 100a -1.7864 1.44
84a -10.3334 99a -2.1075 1.54
84a -10.3334 100a -1.7864 3.83
88a -9.4186 101a -0.8682 33.25
88a -9.4186 102a -0.7030 22.96
88a -9.4186 103a -0.3468 1.31
92a -8.4589 103a -0.3468 1.34
95a -7.9828 104a 0.3531 1.32

92 singlet∆E (eV): 7.80Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -12.0423 98a -3.1935 1.34
76a -11.8203 98a -3.1935 1.97
77a -11.5958 98a -3.1935 2.88
82a -10.5908 100a -1.7864 5.01
84a -10.3334 99a -2.1075 3.46
84a -10.3334 100a -1.7864 22.32
88a -9.4186 101a -0.8682 4.63
88a -9.4186 102a -0.7030 3.25
89a -9.1364 101a -0.8682 1.78
89a -9.1364 102a -0.7030 1.93

93 singlet∆E (eV): 7.81Osc. strength : 4.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -12.0423 98a -3.1935 14.75
74a -11.9668 98a -3.1935 1.34
75a -11.9167 98a -3.1935 3.27
82a -10.5908 100a -1.7864 2.47
84a -10.3334 100a -1.7864 9.95
85a -10.2350 100a -1.7864 1.57
85a -10.2350 101a -0.8682 3.62
85a -10.2350 102a -0.7030 1.57
90a -8.9712 103a -0.3468 4.84
91a -8.6376 103a -0.3468 6.53

94 singlet∆E (eV): 7.83Osc. strength : 2.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.9167 98a -3.1935 1.66
76a -11.8203 98a -3.1935 4.78
82a -10.5908 100a -1.7864 1.11
84a -10.3334 99a -2.1075 2.42
84a -10.3334 100a -1.7864 6.01
85a -10.2350 101a -0.8682 8.15
85a -10.2350 102a -0.7030 3.78
89a -9.1364 101a -0.8682 2.16
90a -8.9712 103a -0.3468 12.69
91a -8.6376 103a -0.3468 24.79

95 singlet∆E (eV): 7.85Osc. strength : 2.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -12.0423 98a -3.1935 7.98
74a -11.9668 98a -3.1935 16.48
75a -11.9167 98a -3.1935 6.23
76a -11.8203 98a -3.1935 17.6
76a -11.8203 99a -2.1075 1.52
77a -11.5958 98a -3.1935 1.28
81a -10.9453 99a -2.1075 2.65
85a -10.2350 100a -1.7864 6.58
88a -9.4186 101a -0.8682 3.81
88a -9.4186 102a -0.7030 2.56

96 singlet∆E (eV): 7.86Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -12.0423 98a -3.1935 2.27
75a -11.9167 98a -3.1935 2.16
76a -11.8203 98a -3.1935 1.27
80a -11.0655 99a -2.1075 3.59
80a -11.0655 100a -1.7864 4.51
82a -10.5908 100a -1.7864 1.18
83a -10.3850 100a -1.7864 1.9
85a -10.2350 99a -2.1075 2.42
85a -10.2350 100a -1.7864 20.41
85a -10.2350 101a -0.8682 10.79

97 singlet∆E (eV): 7.87Osc. strength : 4.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.9668 98a -3.1935 14.28
75a -11.9167 98a -3.1935 2.86
76a -11.8203 98a -3.1935 3.68
80a -11.0655 99a -2.1075 3.17
80a -11.0655 100a -1.7864 2.81
81a -10.9453 99a -2.1075 1.33
81a -10.9453 100a -1.7864 1.71
82a -10.5908 100a -1.7864 1.74
85a -10.2350 99a -2.1075 1.35
85a -10.2350 100a -1.7864 13.29

98 singlet∆E (eV): 7.89Osc. strength : 6.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -12.2264 98a -3.1935 1.15
74a -11.9668 98a -3.1935 2.5
80a -11.0655 98a -3.1935 1.03
80a -11.0655 99a -2.1075 12.18
80a -11.0655 100a -1.7864 24.61
81a -10.9453 99a -2.1075 6.72
81a -10.9453 100a -1.7864 5.25
84a -10.3334 100a -1.7864 1.2
88a -9.4186 101a -0.8682 1.46
90a -8.9712 103a -0.3468 3.05

99 singlet∆E (eV): 7.90Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -12.0423 98a -3.1935 6.92
75a -11.9167 98a -3.1935 1.16
83a -10.3850 100a -1.7864 2.37
84a -10.3334 100a -1.7864 1.58
84a -10.3334 101a -0.8682 1.98
85a -10.2350 99a -2.1075 2.22
85a -10.2350 100a -1.7864 35.02
85a -10.2350 101a -0.8682 16.85
85a -10.2350 102a -0.7030 6.53
89a -9.1364 102a -0.7030 5.91

100 singlet∆E (eV): 7.93Osc. strength : 2.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -12.0423 98a -3.1935 30.3
74a -11.9668 98a -3.1935 1.47
75a -11.9167 98a -3.1935 6.41
83a -10.3850 99a -2.1075 1.6
83a -10.3850 100a -1.7864 1.4
83a -10.3850 101a -0.8682 4.5
83a -10.3850 102a -0.7030 1.19
84a -10.3334 100a -1.7864 1.11
84a -10.3334 101a -0.8682 2.52
84a -10.3334 102a -0.7030 1.09

Final results

Total Energy -1334.29353979 Eh
Final Single Point Energy -1334.17596407
Nuclear Repulsion 2394.81189408 Eh

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