GENERAL INFO

Title: /Conformers_of_2_and_3/Orca 3_Closed_1_UV
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321345
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 C2 1.335915
O1 H14 0.965344
C2 C9 1.493472
C2 O3 1.200630
C4 H38 1.092268
C4 C19 1.488990
C4 C28 1.550496
C4 C5 1.514169
C5 C10 1.389003
C5 C6 1.389521
C6 C7 1.383175
C6 H11 1.082270
C7 C8 1.390601
C7 H12 1.081306
C8 C15 1.482191
C8 C9 1.396491
C9 C10 1.385088
C10 H13 1.083505
C15 O17 1.342989
C15 O16 1.202019
O17 H18 0.964696
C19 C21 1.348678
C19 C20 1.460765
C20 O25 1.190116
C20 O23 1.396060
C21 C22 1.485685
C21 C26 1.419261
C22 O24 1.188838
C22 O23 1.373350
C26 C27 1.361978
C26 H33 1.082110
C27 C30 1.427626
C27 C28 1.514869
C28 H37 1.106304
C28 C29 1.488628
C29 H36 1.083887
C29 C32 1.333426
C30 C31 1.353736
C30 H34 1.084788
C31 C32 1.452056
C31 C35 1.489205
C32 H39 1.083985
C35 H41 1.093814
C35 H40 1.088967
C35 H42 1.094004

Total SCF energy

Value Units
Total Energy -1334.28193173 Eh
Nuclear Repulsion 2535.61772446 Eh
Electronic Energy -3869.89965620 Eh
One Electron Energy -6860.57673013 Eh
Two Electron Energy 2990.67707393 Eh
Potential Energy -2662.94580434 Eh
Kinetic Energy 1328.66387261 Eh
Virial Ratio 2.00422835

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.31051 12.59046 -1.72005
y -2.03347 1.27948 -0.75399
z 17.15358 -15.67152 1.48206
μ [Debye] 6.08099

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 -49.034653 0.00 0 0.0000
1 singlet -48.932533 2.78 22413 446.183 2.89E-01 1.14 6.05E-01 -1.60 2.06
2 singlet -48.899378 3.68 29689 336.827 3.49E-03 3.81E-02 -1.27E-01 -1.44E-01 1.96E-01
3 singlet -48.898499 3.70 29882 334.652 1.47E-02 5.94E-02 3.11E-01 -2.48E-01 4.03E-01
4 singlet -48.891735 3.89 31367 318.814 6.73E-03 1.28E-01 1.13E-01 2.03E-01 2.65E-01
5 singlet -48.888567 3.98 32062 311.900 3.44E-02 1.81E-01 -5.28E-01 2.02E-01 5.94E-01
6 singlet -48.886707 4.03 32470 307.978 1.17E-02 1.12E-01 3.20E-01 -6.11E-02 3.45E-01
7 singlet -48.874445 4.36 35161 284.405 1.42E-03 8.56E-02 5.72E-02 -5.17E-02 1.15E-01
8 singlet -48.871417 4.44 35826 279.130 2.12E-02 2.32E-01 2.25E-01 -3.00E-01 4.41E-01
9 singlet -48.864921 4.62 37252 268.448 9.08E-02 -4.97E-01 7.43E-01 -4.32E-02 8.95E-01
10 singlet -48.860426 4.74 38238 261.522 1.78E-02 3.29E-01 -2.12E-01 -5.74E-03 3.92E-01
11 singlet -48.858373 4.80 38689 258.476 6.34E-03 -1.71E-01 1.44E-01 6.15E-02 2.32E-01
12 singlet -48.855301 4.88 39363 254.049 3.94E-02 3.06E-01 -4.56E-01 1.64E-01 5.74E-01
13 singlet -48.850565 5.01 40402 247.512 1.96E-02 -6.86E-02 -3.57E-01 -1.65E-01 3.99E-01
14 singlet -48.844667 5.17 41697 239.828 2.48E-02 -2.22E-01 -2.70E-01 -2.72E-01 4.43E-01
15 singlet -48.841762 5.25 42334 236.217 1.07E-02 1.58E-01 -1.93E-01 -1.43E-01 2.88E-01
16 singlet -48.837568 5.36 43255 231.190 4.73E-03 1.55E-01 -6.60E-02 -8.61E-02 1.89E-01
17 singlet -48.835682 5.41 43669 228.999 1.43E-02 4.62E-02 3.23E-01 -4.31E-02 3.29E-01
18 singlet -48.832826 5.49 44296 225.758 4.13E-02 3.18E-01 1.87E-01 -4.12E-01 5.54E-01
19 singlet -48.830715 5.55 44759 223.422 3.64E-02 1.45E-01 -1.52E-01 -4.72E-01 5.17E-01
20 singlet -48.830243 5.56 44863 222.905 1.01E-01 -3.17E-01 -7.19E-01 -3.60E-01 8.64E-01
21 singlet -48.828230 5.62 45304 220.732 2.34E-02 8.42E-02 3.53E-01 -1.94E-01 4.12E-01
22 singlet -48.827178 5.65 45535 219.613 2.16E-03 7.38E-02 9.19E-02 -4.20E-02 1.25E-01
23 singlet -48.825771 5.68 45844 218.134 9.28E-02 7.83E-01 -2.29E-01 3.06E-02 8.16E-01
24 singlet -48.823191 5.75 46410 215.472 1.33E-01 -5.27E-01 6.41E-01 5.07E-01 9.73E-01
25 singlet -48.821401 5.80 46803 213.663 2.23E-02 -1.12E-01 -1.68E-01 -3.41E-01 3.96E-01
26 singlet -48.817601 5.91 47637 209.922 5.77E-02 3.23E-01 4.73E-01 2.64E-01 6.31E-01
27 singlet -48.815977 5.95 47993 208.364 2.10E-03 4.44E-02 -8.83E-02 6.82E-02 1.20E-01
28 singlet -48.814595 5.99 48297 207.055 1.69E-03 -7.53E-02 -4.13E-02 -6.43E-02 1.07E-01
29 singlet -48.812432 6.05 48772 205.040 1.36E-02 2.60E-01 -7.26E-02 -1.37E-01 3.03E-01
30 singlet -48.809429 6.13 49431 202.305 8.66E-02 -4.12E-01 2.99E-01 5.63E-01 7.59E-01
31 singlet -48.808075 6.17 49728 201.096 1.02E-01 -6.39E-01 -2.50E-01 4.52E-01 8.22E-01
32 singlet -48.807442 6.18 49867 200.536 5.22E-02 -3.15E-01 -4.55E-01 1.95E-01 5.87E-01
33 singlet -48.805590 6.23 50273 198.915 9.02E-03 2.30E-02 -1.66E-01 1.75E-01 2.43E-01
34 singlet -48.803873 6.28 50650 197.435 6.96E-03 -1.81E-01 -7.50E-02 8.21E-02 2.12E-01
35 singlet -48.802357 6.32 50983 196.147 6.82E-02 -1.55E-01 4.79E-01 4.32E-01 6.64E-01
36 singlet -48.801680 6.34 51131 195.577 1.61E-01 3.32E-01 6.16E-01 -7.42E-01 1.02
37 singlet -48.800370 6.38 51419 194.483 7.43E-02 4.86E-02 6.84E-01 7.28E-02 6.89E-01
38 singlet -48.799197 6.41 51676 193.514 6.32E-02 -1.96E-01 -5.64E-01 2.13E-01 6.34E-01
39 singlet -48.798555 6.42 51817 192.988 2.80E-02 2.27E-01 -2.26E-01 2.73E-01 4.21E-01
40 singlet -48.796815 6.47 52199 191.576 1.05E-02 2.63E-02 -8.88E-02 2.40E-01 2.57E-01
41 singlet -48.796048 6.49 52367 190.960 5.07E-02 -4.13E-01 -3.00E-01 2.41E-01 5.65E-01
42 singlet -48.794075 6.55 52801 189.394 2.70E-02 -2.77E-01 1.60E-01 2.56E-01 4.10E-01
43 singlet -48.792429 6.59 53162 188.107 1.39E-01 -2.27E-01 -7.69E-01 4.66E-01 9.28E-01
44 singlet -48.791806 6.61 53298 187.625 2.86E-02 -3.34E-01 -5.64E-03 2.54E-01 4.20E-01
45 singlet -48.791571 6.61 53350 187.443 8.40E-02 5.14E-01 -4.90E-01 1.15E-01 7.20E-01
46 singlet -48.789792 6.66 53740 186.081 1.40E-01 -1.33E-02 9.25E-01 4.72E-02 9.27E-01
47 singlet -48.789303 6.68 53848 185.711 3.99E-02 3.66E-01 -2.19E-01 -2.47E-01 4.93E-01
48 singlet -48.785994 6.77 54574 183.239 8.91E-02 6.42E-02 6.38E-01 3.54E-01 7.33E-01
49 singlet -48.785532 6.78 54675 182.899 4.82E-02 -3.14E-01 -4.20E-01 1.21E-01 5.38E-01
50 singlet -48.785188 6.79 54751 182.647 2.98E-02 3.88E-02 -4.15E-01 -7.72E-02 4.23E-01
51 singlet -48.784276 6.81 54951 181.982 1.29E-01 3.06E-02 6.49E-01 5.91E-01 8.79E-01
52 singlet -48.782751 6.85 55286 180.880 3.97E-02 -2.42E-01 -3.07E-01 2.88E-01 4.86E-01
53 singlet -48.781661 6.88 55525 180.101 8.08E-02 -3.37E-01 4.80E-01 3.66E-01 6.92E-01
54 singlet -48.779875 6.93 55917 178.838 2.28E-03 -1.15E-01 -5.98E-03 1.07E-02 1.16E-01
55 singlet -48.779343 6.95 56034 178.466 1.17E-02 2.13E-01 -3.98E-03 -1.53E-01 2.62E-01
56 singlet -48.778247 6.98 56274 177.703 8.73E-02 -2.39E-02 6.55E-01 -2.83E-01 7.14E-01
57 singlet -48.778038 6.98 56320 177.558 5.95E-03 -8.08E-02 -1.39E-01 9.34E-02 1.86E-01
58 singlet -48.777276 7.00 56487 177.033 1.62E-02 2.56E-01 1.19E-01 1.19E-01 3.07E-01
59 singlet -48.776366 7.03 56687 176.409 1.66E-02 2.33E-02 -1.39E-01 -2.77E-01 3.11E-01
60 singlet -48.774837 7.07 57023 175.371 6.65E-02 2.48E-01 5.34E-01 -1.90E-01 6.19E-01
61 singlet -48.773986 7.09 57209 174.798 1.56E-02 1.51E-01 1.96E-01 -1.69E-01 3.00E-01
62 singlet -48.773744 7.10 57263 174.636 7.29E-03 -2.01E-01 -6.21E-03 -3.37E-02 2.04E-01
63 singlet -48.771207 7.17 57819 172.954 1.59E-02 -2.68E-01 -1.34E-01 -2.50E-02 3.01E-01
64 singlet -48.770949 7.18 57876 172.785 2.83E-02 -5.89E-02 -3.11E-01 2.46E-01 4.01E-01
65 singlet -48.769449 7.22 58205 171.808 1.74E-03 -7.85E-02 7.00E-03 -6.05E-02 9.93E-02
66 singlet -48.768910 7.23 58323 171.459 4.36E-02 4.20E-01 1.41E-02 -2.63E-01 4.96E-01
67 singlet -48.767737 7.26 58581 170.706 2.50E-03 1.94E-02 3.71E-02 1.10E-01 1.18E-01
68 singlet -48.767588 7.27 58614 170.610 8.62E-02 2.76E-01 -6.03E-01 2.09E-01 6.95E-01
69 singlet -48.766361 7.30 58883 169.830 1.50E-02 1.51E-01 -2.35E-01 7.41E-02 2.89E-01
70 singlet -48.765688 7.32 59031 169.405 3.91E-02 1.75E-01 -3.86E-01 1.96E-01 4.67E-01
71 singlet -48.764785 7.34 59229 168.838 1.10E-02 7.42E-03 -2.15E-01 -1.22E-01 2.48E-01
72 singlet -48.763874 7.37 59429 168.270 2.07E-02 -3.12E-01 -9.52E-02 -9.19E-02 3.39E-01
73 singlet -48.761472 7.43 59956 166.791 3.20E-02 -1.85E-01 1.41E-01 3.48E-01 4.19E-01
74 singlet -48.761084 7.44 60041 166.554 1.11E-02 4.00E-03 1.89E-01 1.59E-01 2.47E-01
75 singlet -48.760075 7.47 60263 165.942 4.91E-02 4.71E-01 -1.22E-01 -1.77E-01 5.18E-01
76 singlet -48.759841 7.48 60314 165.801 4.69E-03 4.47E-02 1.49E-01 3.74E-02 1.60E-01
77 singlet -48.759008 7.50 60497 165.300 8.16E-03 -1.53E-01 -1.15E-01 8.76E-02 2.10E-01
78 singlet -48.758480 7.51 60613 164.984 2.58E-02 7.06E-02 -3.23E-01 -1.75E-01 3.74E-01
79 singlet -48.757636 7.54 60798 164.481 6.78E-02 3.74E-01 4.04E-01 2.51E-01 6.06E-01
80 singlet -48.757357 7.55 60859 164.316 1.32E-02 6.60E-02 -3.24E-02 2.57E-01 2.67E-01
81 singlet -48.754594 7.62 61465 162.695 2.20E-02 1.20E-01 -1.85E-01 2.63E-01 3.43E-01
82 singlet -48.754264 7.63 61538 162.503 1.88E-02 2.22E-01 -1.01E-01 2.02E-01 3.17E-01
83 singlet -48.753727 7.64 61656 162.193 1.22E-02 8.49E-04 5.77E-02 2.49E-01 2.55E-01
84 singlet -48.753392 7.65 61729 161.999 3.88E-02 -4.52E-01 4.64E-02 2.17E-02 4.55E-01
85 singlet -48.751531 7.70 62138 160.934 3.21E-02 -1.99E-01 -1.72E-01 3.17E-01 4.12E-01
86 singlet -48.751181 7.71 62215 160.736 3.72E-03 9.53E-02 -5.06E-02 8.98E-02 1.40E-01
87 singlet -48.750850 7.72 62287 160.548 4.54E-02 -2.44E-01 -4.10E-01 1.09E-01 4.90E-01
88 singlet -48.749889 7.75 62498 160.006 3.25E-02 -1.33E-01 -1.45E-01 3.64E-01 4.14E-01
89 singlet -48.749196 7.77 62650 159.618 2.81E-02 3.36E-01 1.79E-01 5.07E-02 3.84E-01
90 singlet -48.748378 7.79 62830 159.162 1.49E-02 1.80E-04 1.51E-01 -2.35E-01 2.79E-01
91 singlet -48.747779 7.81 62961 158.830 2.29E-02 2.01E-01 2.81E-01 -1.56E-02 3.46E-01
92 singlet -48.746887 7.83 63157 158.337 7.02E-02 -3.59E-01 -2.37E-02 4.85E-01 6.05E-01
93 singlet -48.746441 7.84 63255 158.092 1.34E-02 1.87E-01 1.75E-01 6.52E-02 2.64E-01
94 singlet -48.745511 7.87 63459 157.584 1.19E-01 6.72E-01 2.16E-01 -3.45E-01 7.86E-01
95 singlet -48.744879 7.89 63598 157.240 6.42E-02 -3.90E-01 -1.22E-01 4.05E-01 5.76E-01
96 singlet -48.744718 7.89 63633 157.152 1.60E-02 -1.87E-01 -2.17E-01 -1.77E-02 2.87E-01
97 singlet -48.743638 7.92 63870 156.569 2.22E-02 6.69E-02 1.87E-01 -2.74E-01 3.38E-01
98 singlet -48.743219 7.93 63962 156.344 9.83E-02 -5.98E-01 3.75E-01 8.17E-02 7.11E-01
99 singlet -48.742775 7.94 64060 156.106 1.61E-02 -2.66E-02 1.62E-01 -2.35E-01 2.87E-01
100 singlet -48.741973 7.96 64236 155.679 5.12E-02 -4.20E-01 -1.19E-02 -2.93E-01 5.12E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 2.78Osc. strength : 2.89E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.3878 98a -3.2059 94.3

2 singlet∆E (eV): 3.68Osc. strength : 3.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.3947 98a -3.2059 5.77
94a -8.3482 98a -3.2059 44.79
94a -8.3482 100a -1.7292 2.77
95a -7.9570 98a -3.2059 31.71
96a -7.8424 98a -3.2059 8.04
97a -6.3878 99a -1.9584 3.88

3 singlet∆E (eV): 3.70Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.3947 98a -3.2059 1.22
94a -8.3482 98a -3.2059 2.18
95a -7.9570 98a -3.2059 1.09
97a -6.3878 99a -1.9584 92.93

4 singlet∆E (eV): 3.89Osc. strength : 6.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.3947 98a -3.2059 5.8
94a -8.3482 98a -3.2059 3.72
96a -7.8424 98a -3.2059 66.2
97a -6.3878 100a -1.7292 20.56

5 singlet∆E (eV): 3.98Osc. strength : 3.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6494 98a -3.2059 2.47
93a -8.3947 98a -3.2059 3.73
94a -8.3482 98a -3.2059 4.53
96a -7.8424 98a -3.2059 20.5
97a -6.3878 100a -1.7292 62.81
97a -6.3878 101a -1.1722 1.72

6 singlet∆E (eV): 4.03Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5148 98a -3.2059 1.73
93a -8.3947 98a -3.2059 2.72
94a -8.3482 98a -3.2059 25.81
95a -7.9570 98a -3.2059 64.29
96a -7.8424 98a -3.2059 2.56

7 singlet∆E (eV): 4.36Osc. strength : 1.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.9854 98a -3.2059 89.08
90a -8.9854 100a -1.7292 4.7
92a -8.5148 98a -3.2059 1.06

8 singlet∆E (eV): 4.44Osc. strength : 2.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.3947 98a -3.2059 4.16
94a -8.3482 98a -3.2059 1.03
97a -6.3878 101a -1.1722 90.84

9 singlet∆E (eV): 4.62Osc. strength : 9.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.5694 98a -3.2059 1.56
88a -9.4394 98a -3.2059 2.2
92a -8.5148 98a -3.2059 1.61
93a -8.3947 98a -3.2059 66.75
94a -8.3482 98a -3.2059 8.18
97a -6.3878 100a -1.7292 7.39
97a -6.3878 101a -1.1722 3.71
97a -6.3878 102a -0.2165 1.49

10 singlet∆E (eV): 4.74Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.9854 98a -3.2059 1
91a -8.6494 99a -1.9584 1.12
92a -8.5148 98a -3.2059 75.18
92a -8.5148 99a -1.9584 10.52
92a -8.5148 100a -1.7292 1.48
94a -8.3482 98a -3.2059 1.45
97a -6.3878 100a -1.7292 1.23

11 singlet∆E (eV): 4.80Osc. strength : 6.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6494 98a -3.2059 81.5
91a -8.6494 99a -1.9584 1.28
92a -8.5148 98a -3.2059 1.52
92a -8.5148 99a -1.9584 1.73
96a -7.8424 98a -3.2059 1.45
96a -7.8424 99a -1.9584 5.08
97a -6.3878 102a -0.2165 1.06

12 singlet∆E (eV): 4.88Osc. strength : 3.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6494 98a -3.2059 3.79
91a -8.6494 99a -1.9584 1.89
91a -8.6494 101a -1.1722 1.97
93a -8.3947 99a -1.9584 1.8
95a -7.9570 99a -1.9584 22.2
95a -7.9570 101a -1.1722 7.77
96a -7.8424 99a -1.9584 46.31
96a -7.8424 100a -1.7292 4.29
96a -7.8424 101a -1.1722 3.36
96a -7.8424 103a 0.4488 1.08

13 singlet∆E (eV): 5.01Osc. strength : 1.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6494 98a -3.2059 5.94
91a -8.6494 99a -1.9584 4.7
92a -8.5148 98a -3.2059 14.23
92a -8.5148 99a -1.9584 41.81
92a -8.5148 100a -1.7292 4.28
92a -8.5148 104a 0.6121 1.22
93a -8.3947 99a -1.9584 3.45
95a -7.9570 99a -1.9584 14.27
96a -7.8424 99a -1.9584 1.9

14 singlet∆E (eV): 5.17Osc. strength : 2.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6494 99a -1.9584 11.3
91a -8.6494 100a -1.7292 1.16
91a -8.6494 103a 0.4488 1.13
92a -8.5148 99a -1.9584 11.63
93a -8.3947 99a -1.9584 11.05
94a -8.3482 99a -1.9584 3.14
95a -7.9570 99a -1.9584 14.92
95a -7.9570 101a -1.1722 1.13
96a -7.8424 99a -1.9584 8.66
96a -7.8424 100a -1.7292 4.82

15 singlet∆E (eV): 5.25Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.5694 98a -3.2059 3.61
88a -9.4394 98a -3.2059 13.19
91a -8.6494 98a -3.2059 1.2
93a -8.3947 98a -3.2059 2
93a -8.3947 99a -1.9584 3.38
93a -8.3947 100a -1.7292 1.11
94a -8.3482 99a -1.9584 1.41
94a -8.3482 100a -1.7292 1.05
96a -7.8424 100a -1.7292 3.63
97a -6.3878 102a -0.2165 62.59

16 singlet∆E (eV): 5.36Osc. strength : 4.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.5694 98a -3.2059 1.41
88a -9.4394 98a -3.2059 3.01
91a -8.6494 99a -1.9584 4.2
93a -8.3947 100a -1.7292 1.4
94a -8.3482 98a -3.2059 1.75
94a -8.3482 99a -1.9584 3.19
94a -8.3482 100a -1.7292 3.75
95a -7.9570 99a -1.9584 1.35
95a -7.9570 100a -1.7292 29.32
95a -7.9570 101a -1.1722 1.28

17 singlet∆E (eV): 5.41Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.9334 98a -3.2059 4.55
87a -9.5694 98a -3.2059 2.32
88a -9.4394 98a -3.2059 10.6
93a -8.3947 99a -1.9584 1.68
93a -8.3947 100a -1.7292 2.63
94a -8.3482 100a -1.7292 3.03
95a -7.9570 99a -1.9584 2.7
95a -7.9570 100a -1.7292 36.48
96a -7.8424 99a -1.9584 1.77
96a -7.8424 100a -1.7292 28.49

18 singlet∆E (eV): 5.49Osc. strength : 4.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.2532 98a -3.2059 3.08
85a -9.9334 98a -3.2059 45.96
87a -9.5694 98a -3.2059 9.08
88a -9.4394 98a -3.2059 7.82
91a -8.6494 99a -1.9584 1.34
95a -7.9570 100a -1.7292 6.43
96a -7.8424 100a -1.7292 8.77
97a -6.3878 102a -0.2165 8.15

19 singlet∆E (eV): 5.55Osc. strength : 3.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.9334 98a -3.2059 14.44
87a -9.5694 98a -3.2059 6.84
88a -9.4394 98a -3.2059 9.72
89a -9.3542 98a -3.2059 3.21
90a -8.9854 98a -3.2059 1.09
90a -8.9854 100a -1.7292 1.91
91a -8.6494 100a -1.7292 1.18
92a -8.5148 99a -1.9584 2.09
93a -8.3947 99a -1.9584 3.26
94a -8.3482 99a -1.9584 16.46

20 singlet∆E (eV): 5.56Osc. strength : 1.01E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4394 98a -3.2059 3.18
91a -8.6494 99a -1.9584 9.79
92a -8.5148 99a -1.9584 2.78
92a -8.5148 101a -1.1722 1.37
93a -8.3947 99a -1.9584 4.83
94a -8.3482 99a -1.9584 2.06
94a -8.3482 100a -1.7292 32.86
95a -7.9570 99a -1.9584 15.37
95a -7.9570 101a -1.1722 3.03
96a -7.8424 99a -1.9584 9.37

21 singlet∆E (eV): 5.62Osc. strength : 2.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.9334 98a -3.2059 14.27
88a -9.4394 98a -3.2059 10.9
89a -9.3542 98a -3.2059 12.82
91a -8.6494 99a -1.9584 3.15
92a -8.5148 100a -1.7292 2.7
93a -8.3947 99a -1.9584 3.71
93a -8.3947 100a -1.7292 15.01
94a -8.3482 99a -1.9584 6.26
94a -8.3482 100a -1.7292 8.91
95a -7.9570 100a -1.7292 11.36

22 singlet∆E (eV): 5.65Osc. strength : 2.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.9334 98a -3.2059 3.33
87a -9.5694 98a -3.2059 1.17
88a -9.4394 98a -3.2059 8.07
89a -9.3542 98a -3.2059 80.87
93a -8.3947 99a -1.9584 1.48
93a -8.3947 100a -1.7292 1.18

23 singlet∆E (eV): 5.68Osc. strength : 9.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.2532 98a -3.2059 6.12
85a -9.9334 98a -3.2059 1.27
87a -9.5694 98a -3.2059 47.79
88a -9.4394 98a -3.2059 9.93
91a -8.6494 99a -1.9584 3.64
91a -8.6494 100a -1.7292 1.03
93a -8.3947 98a -3.2059 1.73
93a -8.3947 99a -1.9584 3.6
93a -8.3947 100a -1.7292 3.38
94a -8.3482 99a -1.9584 3.53

24 singlet∆E (eV): 5.75Osc. strength : 1.33E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.9334 98a -3.2059 1.69
87a -9.5694 98a -3.2059 9.18
91a -8.6494 99a -1.9584 7.38
92a -8.5148 99a -1.9584 4.48
93a -8.3947 99a -1.9584 47.97
93a -8.3947 100a -1.7292 8.64
95a -7.9570 99a -1.9584 2.71
96a -7.8424 101a -1.1722 5.46
97a -6.3878 102a -0.2165 1.92
97a -6.3878 104a 0.6121 1.6

25 singlet∆E (eV): 5.80Osc. strength : 2.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6494 99a -1.9584 18.6
91a -8.6494 100a -1.7292 1.29
93a -8.3947 99a -1.9584 4.05
94a -8.3482 99a -1.9584 54.34
94a -8.3482 100a -1.7292 8.62
95a -7.9570 101a -1.1722 2.83
96a -7.8424 101a -1.1722 1.48

26 singlet∆E (eV): 5.91Osc. strength : 5.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.4163 98a -3.2059 1.97
91a -8.6494 99a -1.9584 6.08
91a -8.6494 100a -1.7292 3.31
91a -8.6494 101a -1.1722 15.11
92a -8.5148 99a -1.9584 2.39
92a -8.5148 100a -1.7292 1.86
92a -8.5148 101a -1.1722 4.05
93a -8.3947 101a -1.1722 10.93
94a -8.3482 99a -1.9584 2.12
94a -8.3482 100a -1.7292 2.25

27 singlet∆E (eV): 5.95Osc. strength : 2.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.4163 98a -3.2059 7.11
84a -10.2532 98a -3.2059 34.96
85a -9.9334 98a -3.2059 3.17
86a -9.7554 98a -3.2059 9.54
91a -8.6494 100a -1.7292 1.03
93a -8.3947 100a -1.7292 8.81
94a -8.3482 100a -1.7292 3.65
95a -7.9570 101a -1.1722 1.36
97a -6.3878 103a 0.4488 7.3
97a -6.3878 104a 0.6121 12.33

28 singlet∆E (eV): 5.99Osc. strength : 1.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.6777 98a -3.2059 1.48
83a -10.4163 98a -3.2059 9.73
84a -10.2532 98a -3.2059 6.36
86a -9.7554 98a -3.2059 19.63
87a -9.5694 98a -3.2059 2.23
93a -8.3947 100a -1.7292 5.32
97a -6.3878 103a 0.4488 19.19
97a -6.3878 104a 0.6121 27.03

29 singlet∆E (eV): 6.05Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.4163 98a -3.2059 4.37
84a -10.2532 98a -3.2059 14.52
86a -9.7554 98a -3.2059 63.84
90a -8.9854 100a -1.7292 1.5
93a -8.3947 100a -1.7292 2.14
97a -6.3878 103a 0.4488 4.11
97a -6.3878 104a 0.6121 3.28

30 singlet∆E (eV): 6.13Osc. strength : 8.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.4163 98a -3.2059 15.55
85a -9.9334 98a -3.2059 1.11
86a -9.7554 98a -3.2059 3.65
88a -9.4394 98a -3.2059 1.43
91a -8.6494 101a -1.1722 1.83
92a -8.5148 99a -1.9584 6.69
92a -8.5148 100a -1.7292 15.65
92a -8.5148 101a -1.1722 11.44
93a -8.3947 99a -1.9584 1.83
93a -8.3947 100a -1.7292 19.38

31 singlet∆E (eV): 6.17Osc. strength : 1.02E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.4163 98a -3.2059 10.88
84a -10.2532 98a -3.2059 5.45
90a -8.9854 98a -3.2059 2.73
90a -8.9854 99a -1.9584 5.28
90a -8.9854 100a -1.7292 28.04
90a -8.9854 102a -0.2165 1.32
91a -8.6494 101a -1.1722 1.82
92a -8.5148 99a -1.9584 3.03
92a -8.5148 100a -1.7292 11.41
92a -8.5148 101a -1.1722 2.28

32 singlet∆E (eV): 6.18Osc. strength : 5.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.6777 98a -3.2059 1.14
83a -10.4163 98a -3.2059 8.44
85a -9.9334 98a -3.2059 1.75
88a -9.4394 98a -3.2059 1.52
90a -8.9854 98a -3.2059 1.44
90a -8.9854 99a -1.9584 4.44
90a -8.9854 100a -1.7292 31.16
90a -8.9854 102a -0.2165 1.1
91a -8.6494 100a -1.7292 2.92
91a -8.6494 101a -1.1722 3.54

33 singlet∆E (eV): 6.23Osc. strength : 9.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.4163 98a -3.2059 10.51
84a -10.2532 98a -3.2059 3.78
90a -8.9854 99a -1.9584 1.26
90a -8.9854 100a -1.7292 2.16
91a -8.6494 99a -1.9584 2.87
91a -8.6494 100a -1.7292 42.72
92a -8.5148 100a -1.7292 5.22
92a -8.5148 101a -1.1722 8.26
93a -8.3947 100a -1.7292 8.11
94a -8.3482 100a -1.7292 2.85

34 singlet∆E (eV): 6.28Osc. strength : 6.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.4163 98a -3.2059 4
84a -10.2532 98a -3.2059 1.84
97a -6.3878 103a 0.4488 49.48
97a -6.3878 104a 0.6121 37.43
97a -6.3878 106a 1.0006 2.07

35 singlet∆E (eV): 6.32Osc. strength : 6.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.4163 98a -3.2059 3.35
84a -10.2532 98a -3.2059 2.32
88a -9.4394 98a -3.2059 1.03
90a -8.9854 99a -1.9584 1.34
91a -8.6494 99a -1.9584 1.83
91a -8.6494 100a -1.7292 2.47
91a -8.6494 101a -1.1722 4.17
92a -8.5148 100a -1.7292 39.17
92a -8.5148 101a -1.1722 9.47
93a -8.3947 101a -1.1722 7.52

36 singlet∆E (eV): 6.34Osc. strength : 1.61E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.9217 98a -3.2059 1.17
83a -10.4163 98a -3.2059 8.68
84a -10.2532 98a -3.2059 7.02
87a -9.5694 98a -3.2059 1.59
87a -9.5694 100a -1.7292 1.83
88a -9.4394 98a -3.2059 4.99
90a -8.9854 99a -1.9584 7.93
91a -8.6494 99a -1.9584 6.18
91a -8.6494 100a -1.7292 25.22
93a -8.3947 100a -1.7292 6.58

37 singlet∆E (eV): 6.38Osc. strength : 7.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.9854 99a -1.9584 9.63
90a -8.9854 100a -1.7292 1.14
91a -8.6494 100a -1.7292 1.08
92a -8.5148 100a -1.7292 2.49
92a -8.5148 101a -1.1722 20.69
93a -8.3947 101a -1.1722 32.31
94a -8.3482 101a -1.1722 19.72
95a -7.9570 101a -1.1722 1.43
96a -7.8424 101a -1.1722 4

38 singlet∆E (eV): 6.41Osc. strength : 6.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.4163 98a -3.2059 1.65
84a -10.2532 98a -3.2059 1.52
89a -9.3542 99a -1.9584 1.26
90a -8.9854 99a -1.9584 63.26
90a -8.9854 100a -1.7292 9.74
91a -8.6494 100a -1.7292 1.99
91a -8.6494 101a -1.1722 2.01
93a -8.3947 101a -1.1722 7.14
96a -7.8424 101a -1.1722 1.16

39 singlet∆E (eV): 6.42Osc. strength : 2.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.9854 100a -1.7292 1.47
90a -8.9854 101a -1.1722 1.14
91a -8.6494 99a -1.9584 1.55
91a -8.6494 100a -1.7292 3.93
92a -8.5148 100a -1.7292 1.05
92a -8.5148 101a -1.1722 2.15
93a -8.3947 101a -1.1722 23.94
94a -8.3482 101a -1.1722 37.94
95a -7.9570 101a -1.1722 17.48
96a -7.8424 99a -1.9584 1.05

40 singlet∆E (eV): 6.47Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.7554 99a -1.9584 2.37
89a -9.3542 99a -1.9584 86.35
89a -9.3542 100a -1.7292 4.32

41 singlet∆E (eV): 6.49Osc. strength : 5.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.3878 104a 0.6121 2.05
97a -6.3878 105a 0.9641 6.14
97a -6.3878 106a 1.0006 75.86
97a -6.3878 108a 1.1582 5.67
97a -6.3878 111a 1.4799 1.41
97a -6.3878 112a 1.7898 1.05

42 singlet∆E (eV): 6.55Osc. strength : 2.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -11.2018 98a -3.2059 5.31
80a -11.1245 98a -3.2059 1.11
82a -10.6777 98a -3.2059 50.73
83a -10.4163 98a -3.2059 1.97
84a -10.2532 100a -1.7292 1.28
87a -9.5694 100a -1.7292 1.9
88a -9.4394 99a -1.9584 2.32
97a -6.3878 105a 0.9641 16.64
97a -6.3878 106a 1.0006 4.72
97a -6.3878 107a 1.0189 1.4

43 singlet∆E (eV): 6.59Osc. strength : 1.39E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -11.2018 98a -3.2059 1.68
81a -10.9217 98a -3.2059 1.83
82a -10.6777 98a -3.2059 10.32
84a -10.2532 98a -3.2059 1.87
88a -9.4394 99a -1.9584 1.84
88a -9.4394 100a -1.7292 1.06
91a -8.6494 101a -1.1722 3.16
92a -8.5148 101a -1.1722 1.7
94a -8.3482 101a -1.1722 4.05
97a -6.3878 105a 0.9641 43.73

44 singlet∆E (eV): 6.61Osc. strength : 2.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.6777 98a -3.2059 5.9
87a -9.5694 99a -1.9584 2.9
87a -9.5694 100a -1.7292 2.74
88a -9.4394 99a -1.9584 19.8
88a -9.4394 100a -1.7292 4.7
91a -8.6494 101a -1.1722 1.13
94a -8.3482 101a -1.1722 2.14
97a -6.3878 104a 0.6121 2.72
97a -6.3878 105a 0.9641 6.39
97a -6.3878 106a 1.0006 7.35

45 singlet∆E (eV): 6.61Osc. strength : 8.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.9217 98a -3.2059 1.28
86a -9.7554 99a -1.9584 1.85
88a -9.4394 99a -1.9584 3.51
88a -9.4394 100a -1.7292 1.33
91a -8.6494 99a -1.9584 3.42
91a -8.6494 100a -1.7292 2.91
91a -8.6494 101a -1.1722 3.25
91a -8.6494 103a 0.4488 1.57
92a -8.5148 101a -1.1722 8.31
93a -8.3947 101a -1.1722 5.4

46 singlet∆E (eV): 6.66Osc. strength : 1.40E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -11.4453 98a -3.2059 2.34
80a -11.1245 98a -3.2059 3.35
81a -10.9217 98a -3.2059 15.83
85a -9.9334 100a -1.7292 1.27
88a -9.4394 99a -1.9584 1.01
91a -8.6494 103a 0.4488 6.66
93a -8.3947 101a -1.1722 1.03
93a -8.3947 103a 0.4488 4.71
94a -8.3482 101a -1.1722 3.15
95a -7.9570 99a -1.9584 1.77

47 singlet∆E (eV): 6.68Osc. strength : 3.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.7822 98a -3.2059 2.65
78a -11.4453 98a -3.2059 3.82
79a -11.2018 98a -3.2059 3.95
80a -11.1245 98a -3.2059 10.3
81a -10.9217 98a -3.2059 32.54
83a -10.4163 98a -3.2059 3.59
85a -9.9334 99a -1.9584 1.58
85a -9.9334 100a -1.7292 6.14
88a -9.4394 100a -1.7292 2.12
91a -8.6494 103a 0.4488 1.62

48 singlet∆E (eV): 6.77Osc. strength : 8.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -11.4453 98a -3.2059 1.81
79a -11.2018 98a -3.2059 5.86
81a -10.9217 98a -3.2059 1.64
82a -10.6777 98a -3.2059 4.18
85a -9.9334 99a -1.9584 4.79
85a -9.9334 100a -1.7292 4.68
88a -9.4394 99a -1.9584 13.66
91a -8.6494 101a -1.1722 14.66
92a -8.5148 101a -1.1722 2.02
95a -7.9570 101a -1.1722 2.33

49 singlet∆E (eV): 6.78Osc. strength : 4.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -11.4453 98a -3.2059 1.19
79a -11.2018 98a -3.2059 2.58
81a -10.9217 98a -3.2059 2.43
82a -10.6777 99a -1.9584 1.09
83a -10.4163 99a -1.9584 1.54
87a -9.5694 99a -1.9584 2.04
87a -9.5694 100a -1.7292 2.62
88a -9.4394 99a -1.9584 38.94
88a -9.4394 100a -1.7292 13.67
91a -8.6494 101a -1.1722 3.82

50 singlet∆E (eV): 6.79Osc. strength : 2.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -11.4453 98a -3.2059 2.61
79a -11.2018 98a -3.2059 4.58
81a -10.9217 98a -3.2059 1.4
82a -10.6777 98a -3.2059 1.56
85a -9.9334 99a -1.9584 1.88
85a -9.9334 100a -1.7292 3.38
91a -8.6494 101a -1.1722 3.16
97a -6.3878 105a 0.9641 6.16
97a -6.3878 107a 1.0189 19.75
97a -6.3878 108a 1.1582 17.83

51 singlet∆E (eV): 6.81Osc. strength : 1.29E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -11.4453 98a -3.2059 7.03
79a -11.2018 98a -3.2059 8.19
81a -10.9217 98a -3.2059 4.42
82a -10.6777 98a -3.2059 6.14
85a -9.9334 100a -1.7292 7.13
86a -9.7554 99a -1.9584 1.65
91a -8.6494 101a -1.1722 19.61
92a -8.5148 101a -1.1722 2.45
95a -7.9570 99a -1.9584 1.07
95a -7.9570 101a -1.1722 1.98

52 singlet∆E (eV): 6.85Osc. strength : 3.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -11.2018 98a -3.2059 2.23
80a -11.1245 98a -3.2059 1.32
82a -10.6777 98a -3.2059 1.64
86a -9.7554 99a -1.9584 2.47
95a -7.9570 102a -0.2165 4.75
96a -7.8424 102a -0.2165 9.11
97a -6.3878 109a 1.3214 15.44
97a -6.3878 111a 1.4799 49.64

53 singlet∆E (eV): 6.88Osc. strength : 8.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -11.4453 98a -3.2059 3.01
79a -11.2018 98a -3.2059 2.69
82a -10.6777 98a -3.2059 1.27
86a -9.7554 99a -1.9584 3.41
88a -9.4394 100a -1.7292 3.72
91a -8.6494 103a 0.4488 1.11
94a -8.3482 102a -0.2165 1.32
95a -7.9570 102a -0.2165 24.95
96a -7.8424 102a -0.2165 28.21
97a -6.3878 107a 1.0189 1.69

54 singlet∆E (eV): 6.93Osc. strength : 2.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -11.4453 98a -3.2059 5.86
80a -11.1245 98a -3.2059 12.54
81a -10.9217 98a -3.2059 6.11
85a -9.9334 99a -1.9584 1.48
88a -9.4394 100a -1.7292 7.93
93a -8.3947 102a -0.2165 2.8
95a -7.9570 102a -0.2165 20.17
97a -6.3878 105a 0.9641 1.56
97a -6.3878 107a 1.0189 18.3
97a -6.3878 108a 1.1582 2.75

55 singlet∆E (eV): 6.95Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -11.2018 98a -3.2059 5.55
80a -11.1245 98a -3.2059 20.31
81a -10.9217 98a -3.2059 1.98
85a -9.9334 99a -1.9584 7.51
85a -9.9334 100a -1.7292 5.42
86a -9.7554 99a -1.9584 5.94
87a -9.5694 99a -1.9584 9.1
87a -9.5694 100a -1.7292 1.71
88a -9.4394 100a -1.7292 12.5
95a -7.9570 102a -0.2165 6.81

56 singlet∆E (eV): 6.98Osc. strength : 8.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -11.2018 98a -3.2059 3.02
80a -11.1245 98a -3.2059 3.7
83a -10.4163 99a -1.9584 1.26
85a -9.9334 100a -1.7292 1.33
86a -9.7554 99a -1.9584 48.01
86a -9.7554 100a -1.7292 1.72
88a -9.4394 99a -1.9584 2
89a -9.3542 99a -1.9584 1.24
95a -7.9570 101a -1.1722 1.09
96a -7.8424 102a -0.2165 5.46

57 singlet∆E (eV): 6.98Osc. strength : 5.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -11.4453 98a -3.2059 1.79
80a -11.1245 98a -3.2059 5.07
81a -10.9217 98a -3.2059 3.81
86a -9.7554 99a -1.9584 1.62
87a -9.5694 99a -1.9584 64.74
88a -9.4394 99a -1.9584 6.11
97a -6.3878 107a 1.0189 4.88
97a -6.3878 109a 1.3214 1.33
97a -6.3878 110a 1.4594 2.22

58 singlet∆E (eV): 7.00Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.7554 99a -1.9584 8.93
87a -9.5694 99a -1.9584 11.94
91a -8.6494 101a -1.1722 1.14
93a -8.3947 102a -0.2165 1.17
95a -7.9570 101a -1.1722 1.22
95a -7.9570 102a -0.2165 16.67
96a -7.8424 102a -0.2165 6
97a -6.3878 107a 1.0189 17.75
97a -6.3878 109a 1.3214 5.45
97a -6.3878 110a 1.4594 10.73

59 singlet∆E (eV): 7.03Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -11.4453 98a -3.2059 7.52
79a -11.2018 98a -3.2059 14.53
81a -10.9217 98a -3.2059 10.02
82a -10.6777 99a -1.9584 1.12
85a -9.9334 99a -1.9584 17.81
85a -9.9334 100a -1.7292 11.53
87a -9.5694 99a -1.9584 1.41
88a -9.4394 99a -1.9584 1.67
91a -8.6494 101a -1.1722 1.26
95a -7.9570 102a -0.2165 4.75

60 singlet∆E (eV): 7.07Osc. strength : 6.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -11.4453 98a -3.2059 1.16
85a -9.9334 99a -1.9584 3.81
87a -9.5694 100a -1.7292 1.63
88a -9.4394 100a -1.7292 1.47
89a -9.3542 99a -1.9584 1.47
89a -9.3542 100a -1.7292 29.47
89a -9.3542 101a -1.1722 3.49
90a -8.9854 101a -1.1722 9.86
91a -8.6494 101a -1.1722 1.28
94a -8.3482 102a -0.2165 2.41

61 singlet∆E (eV): 7.09Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -11.2018 98a -3.2059 1.05
85a -9.9334 99a -1.9584 1.9
86a -9.7554 99a -1.9584 1.1
87a -9.5694 100a -1.7292 2.08
88a -9.4394 100a -1.7292 6.3
89a -9.3542 99a -1.9584 2.14
89a -9.3542 100a -1.7292 52.31
89a -9.3542 101a -1.1722 4.51
90a -8.9854 101a -1.1722 9.55
94a -8.3482 102a -0.2165 1.87

62 singlet∆E (eV): 7.10Osc. strength : 7.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.9334 99a -1.9584 2.15
86a -9.7554 99a -1.9584 2.12
87a -9.5694 100a -1.7292 1.24
88a -9.4394 100a -1.7292 1.99
90a -8.9854 100a -1.7292 1.01
90a -8.9854 101a -1.1722 63.57
93a -8.3947 102a -0.2165 1.12
94a -8.3482 102a -0.2165 1.12
95a -7.9570 102a -0.2165 3.8
95a -7.9570 103a 0.4488 1.5

63 singlet∆E (eV): 7.17Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -11.4453 98a -3.2059 9.61
79a -11.2018 98a -3.2059 2.29
80a -11.1245 98a -3.2059 15.45
82a -10.6777 99a -1.9584 4.57
83a -10.4163 100a -1.7292 2.47
84a -10.2532 99a -1.9584 5.69
84a -10.2532 100a -1.7292 3.57
85a -9.9334 99a -1.9584 6.09
85a -9.9334 100a -1.7292 3.64
87a -9.5694 100a -1.7292 7.32

64 singlet∆E (eV): 7.18Osc. strength : 2.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -11.4453 98a -3.2059 1.04
79a -11.2018 98a -3.2059 3.72
80a -11.1245 98a -3.2059 1.08
82a -10.6777 99a -1.9584 8.41
82a -10.6777 100a -1.7292 2.42
83a -10.4163 99a -1.9584 14.99
84a -10.2532 100a -1.7292 3.89
85a -9.9334 99a -1.9584 11.23
85a -9.9334 100a -1.7292 10.2
86a -9.7554 99a -1.9584 4.11

65 singlet∆E (eV): 7.22Osc. strength : 1.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.7822 98a -3.2059 1.09
78a -11.4453 98a -3.2059 17.44
79a -11.2018 98a -3.2059 17.11
80a -11.1245 98a -3.2059 12.91
81a -10.9217 98a -3.2059 1.46
94a -8.3482 102a -0.2165 23.71
97a -6.3878 112a 1.7898 10.44

66 singlet∆E (eV): 7.23Osc. strength : 4.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -11.2018 98a -3.2059 2.71
82a -10.6777 98a -3.2059 1.4
82a -10.6777 99a -1.9584 5.87
83a -10.4163 99a -1.9584 3.02
84a -10.2532 99a -1.9584 3.44
85a -9.9334 100a -1.7292 5.53
87a -9.5694 100a -1.7292 6
88a -9.4394 100a -1.7292 12.63
91a -8.6494 102a -0.2165 1.07
92a -8.5148 102a -0.2165 2.04

67 singlet∆E (eV): 7.26Osc. strength : 2.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.3542 99a -1.9584 1.37
89a -9.3542 100a -1.7292 7.44
89a -9.3542 101a -1.1722 82.59

68 singlet∆E (eV): 7.27Osc. strength : 8.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -11.4453 98a -3.2059 1.27
84a -10.2532 99a -1.9584 2.44
84a -10.2532 100a -1.7292 2.15
87a -9.5694 100a -1.7292 43.83
88a -9.4394 100a -1.7292 3.63
93a -8.3947 102a -0.2165 2.03
94a -8.3482 102a -0.2165 4.09
97a -6.3878 107a 1.0189 1.27
97a -6.3878 108a 1.1582 2.25
97a -6.3878 109a 1.3214 3.53

69 singlet∆E (eV): 7.30Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -11.2018 98a -3.2059 1.09
81a -10.9217 99a -1.9584 4.08
82a -10.6777 99a -1.9584 4.28
83a -10.4163 99a -1.9584 17.42
85a -9.9334 99a -1.9584 12.05
85a -9.9334 100a -1.7292 6.07
87a -9.5694 99a -1.9584 1.45
92a -8.5148 103a 0.4488 1.01
92a -8.5148 104a 0.6121 4.21
92a -8.5148 105a 0.9641 1.13

70 singlet∆E (eV): 7.32Osc. strength : 3.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.5694 100a -1.7292 6.45
93a -8.3947 102a -0.2165 4.15
97a -6.3878 109a 1.3214 41.91
97a -6.3878 110a 1.4594 30.95
97a -6.3878 111a 1.4799 10.69

71 singlet∆E (eV): 7.34Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -11.2018 98a -3.2059 2.82
81a -10.9217 98a -3.2059 1.05
83a -10.4163 99a -1.9584 8.58
83a -10.4163 100a -1.7292 7.53
84a -10.2532 99a -1.9584 8.41
84a -10.2532 100a -1.7292 13.79
86a -9.7554 100a -1.7292 2.57
87a -9.5694 100a -1.7292 4.16
92a -8.5148 103a 0.4488 1.08
92a -8.5148 104a 0.6121 2.35

72 singlet∆E (eV): 7.37Osc. strength : 2.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.9217 98a -3.2059 1.02
82a -10.6777 99a -1.9584 7.93
83a -10.4163 99a -1.9584 3.8
83a -10.4163 100a -1.7292 1.55
84a -10.2532 99a -1.9584 14.91
84a -10.2532 100a -1.7292 1.58
85a -9.9334 99a -1.9584 15.25
85a -9.9334 100a -1.7292 15.65
88a -9.4394 101a -1.1722 3.38
92a -8.5148 104a 0.6121 2.13

73 singlet∆E (eV): 7.43Osc. strength : 3.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.9217 99a -1.9584 5.57
83a -10.4163 99a -1.9584 1.01
83a -10.4163 101a -1.1722 1.2
84a -10.2532 99a -1.9584 6.49
84a -10.2532 100a -1.7292 3.94
85a -9.9334 99a -1.9584 1.04
86a -9.7554 100a -1.7292 5.67
86a -9.7554 101a -1.1722 1.38
87a -9.5694 101a -1.1722 1.63
88a -9.4394 101a -1.1722 24.36

74 singlet∆E (eV): 7.44Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -11.4453 98a -3.2059 1.68
81a -10.9217 99a -1.9584 1.48
83a -10.4163 99a -1.9584 1.25
83a -10.4163 100a -1.7292 3.12
84a -10.2532 100a -1.7292 1.73
86a -9.7554 100a -1.7292 3.13
86a -9.7554 101a -1.1722 2.27
87a -9.5694 101a -1.1722 3.72
88a -9.4394 101a -1.1722 41.35
90a -8.9854 102a -0.2165 1.34

75 singlet∆E (eV): 7.47Osc. strength : 4.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.7822 98a -3.2059 8.78
77a -11.7015 98a -3.2059 1.04
82a -10.6777 99a -1.9584 1.29
83a -10.4163 99a -1.9584 3.23
83a -10.4163 100a -1.7292 2.51
84a -10.2532 100a -1.7292 1.83
93a -8.3947 102a -0.2165 21.34
94a -8.3482 102a -0.2165 2.64
96a -7.8424 103a 0.4488 1.17
97a -6.3878 110a 1.4594 4.59

76 singlet∆E (eV): 7.48Osc. strength : 4.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.2532 99a -1.9584 1.84
86a -9.7554 99a -1.9584 2.13
86a -9.7554 100a -1.7292 56.89
86a -9.7554 101a -1.1722 5.74
88a -9.4394 101a -1.1722 11.06
94a -8.3482 105a 0.9641 2.07
95a -7.9570 104a 0.6121 1.09
96a -7.8424 104a 0.6121 1.44
97a -6.3878 113a 2.0309 1.95

77 singlet∆E (eV): 7.50Osc. strength : 8.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -12.3021 98a -3.2059 1.89
74a -11.9506 98a -3.2059 1.05
76a -11.7822 98a -3.2059 6.19
77a -11.7015 98a -3.2059 1.9
78a -11.4453 98a -3.2059 13.38
78a -11.4453 100a -1.7292 1.22
81a -10.9217 99a -1.9584 3.8
83a -10.4163 100a -1.7292 2.86
84a -10.2532 100a -1.7292 2.67
86a -9.7554 100a -1.7292 7.57

78 singlet∆E (eV): 7.51Osc. strength : 2.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.8207 98a -3.2059 1.71
76a -11.7822 98a -3.2059 30.92
77a -11.7015 98a -3.2059 4.41
79a -11.2018 100a -1.7292 1.1
80a -11.1245 100a -1.7292 1.11
83a -10.4163 100a -1.7292 3.65
84a -10.2532 99a -1.9584 3.33
85a -9.9334 100a -1.7292 1.23
90a -8.9854 102a -0.2165 2.18
92a -8.5148 103a 0.4488 4.96

79 singlet∆E (eV): 7.54Osc. strength : 6.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.7822 98a -3.2059 5.67
77a -11.7015 98a -3.2059 1.22
78a -11.4453 98a -3.2059 1.22
86a -9.7554 100a -1.7292 1.56
91a -8.6494 101a -1.1722 1.79
91a -8.6494 102a -0.2165 2.85
91a -8.6494 103a 0.4488 1.91
92a -8.5148 102a -0.2165 2.82
92a -8.5148 103a 0.4488 12.48
92a -8.5148 104a 0.6121 6.39

80 singlet∆E (eV): 7.55Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.7822 98a -3.2059 6.19
81a -10.9217 99a -1.9584 5.47
83a -10.4163 99a -1.9584 1.01
83a -10.4163 100a -1.7292 5.3
84a -10.2532 99a -1.9584 21.06
84a -10.2532 100a -1.7292 8.6
86a -9.7554 100a -1.7292 2.02
86a -9.7554 101a -1.1722 1.59
88a -9.4394 101a -1.1722 1.17
91a -8.6494 103a 0.4488 2.68

81 singlet∆E (eV): 7.62Osc. strength : 2.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.6777 99a -1.9584 1.08
83a -10.4163 100a -1.7292 1.95
84a -10.2532 99a -1.9584 2.04
91a -8.6494 103a 0.4488 1.03
92a -8.5148 102a -0.2165 1.02
93a -8.3947 104a 0.6121 1.2
95a -7.9570 104a 0.6121 1.89
96a -7.8424 104a 0.6121 1.09
97a -6.3878 114a 2.1843 75.94

82 singlet∆E (eV): 7.63Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.6777 101a -1.1722 1.05
84a -10.2532 99a -1.9584 3.65
84a -10.2532 100a -1.7292 3.69
85a -9.9334 101a -1.1722 1.4
86a -9.7554 100a -1.7292 5.05
86a -9.7554 101a -1.1722 28.67
87a -9.5694 101a -1.1722 1.42
95a -7.9570 104a 0.6121 21.84
96a -7.8424 103a 0.4488 2.62
96a -7.8424 104a 0.6121 14.66

83 singlet∆E (eV): 7.64Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.4163 99a -1.9584 1.72
83a -10.4163 100a -1.7292 2.01
84a -10.2532 100a -1.7292 3.76
86a -9.7554 100a -1.7292 6.62
86a -9.7554 101a -1.1722 35.7
91a -8.6494 103a 0.4488 2.44
92a -8.5148 104a 0.6121 1.27
93a -8.3947 102a -0.2165 1.66
95a -7.9570 104a 0.6121 2.32
96a -7.8424 104a 0.6121 18.92

84 singlet∆E (eV): 7.65Osc. strength : 3.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.7822 98a -3.2059 3.34
77a -11.7015 98a -3.2059 1.27
81a -10.9217 99a -1.9584 1.98
82a -10.6777 99a -1.9584 12.06
83a -10.4163 99a -1.9584 6.47
83a -10.4163 100a -1.7292 15.59
84a -10.2532 99a -1.9584 5.63
84a -10.2532 100a -1.7292 13.26
85a -9.9334 99a -1.9584 1.57
86a -9.7554 101a -1.1722 1.93

85 singlet∆E (eV): 7.70Osc. strength : 3.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.7554 101a -1.1722 4.09
87a -9.5694 101a -1.1722 39.25
88a -9.4394 101a -1.1722 7.36
91a -8.6494 102a -0.2165 8.68
92a -8.5148 102a -0.2165 6.47
92a -8.5148 103a 0.4488 1.55
92a -8.5148 104a 0.6121 1.65
93a -8.3947 102a -0.2165 5.54
95a -7.9570 104a 0.6121 7.04
96a -7.8424 104a 0.6121 1.89

86 singlet∆E (eV): 7.71Osc. strength : 3.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.9217 99a -1.9584 4.3
82a -10.6777 99a -1.9584 2.8
82a -10.6777 101a -1.1722 1.76
84a -10.2532 99a -1.9584 4.5
84a -10.2532 100a -1.7292 3.83
87a -9.5694 101a -1.1722 13.85
91a -8.6494 103a 0.4488 2.2
92a -8.5148 102a -0.2165 1.39
92a -8.5148 103a 0.4488 3.21
92a -8.5148 104a 0.6121 4.33

87 singlet∆E (eV): 7.72Osc. strength : 4.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.9217 99a -1.9584 4.14
82a -10.6777 99a -1.9584 3.1
84a -10.2532 99a -1.9584 2.7
84a -10.2532 100a -1.7292 1.52
86a -9.7554 101a -1.1722 1.19
87a -9.5694 101a -1.1722 32.63
88a -9.4394 101a -1.1722 2.22
91a -8.6494 102a -0.2165 6.39
92a -8.5148 102a -0.2165 17.81
92a -8.5148 103a 0.4488 1.12

88 singlet∆E (eV): 7.75Osc. strength : 3.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.8207 98a -3.2059 1.53
77a -11.7015 98a -3.2059 1.6
81a -10.9217 99a -1.9584 1.18
91a -8.6494 102a -0.2165 1.27
91a -8.6494 103a 0.4488 2.45
92a -8.5148 102a -0.2165 29.01
97a -6.3878 113a 2.0309 6.77
97a -6.3878 115a 2.3304 37.35

89 singlet∆E (eV): 7.77Osc. strength : 2.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -12.3021 98a -3.2059 10.63
73a -12.2632 98a -3.2059 3.55
74a -11.9506 98a -3.2059 8.39
76a -11.7822 98a -3.2059 1.75
79a -11.2018 100a -1.7292 1.39
81a -10.9217 99a -1.9584 7.37
82a -10.6777 99a -1.9584 3.28
82a -10.6777 100a -1.7292 2.2
83a -10.4163 100a -1.7292 1.08
84a -10.2532 99a -1.9584 2.71

90 singlet∆E (eV): 7.79Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -12.3021 98a -3.2059 7.09
74a -11.9506 98a -3.2059 3.69
82a -10.6777 100a -1.7292 2.44
82a -10.6777 101a -1.1722 1.45
83a -10.4163 99a -1.9584 1.42
83a -10.4163 100a -1.7292 1.37
83a -10.4163 101a -1.1722 1.33
85a -9.9334 101a -1.1722 1.45
91a -8.6494 102a -0.2165 36.1
92a -8.5148 102a -0.2165 18.54

91 singlet∆E (eV): 7.81Osc. strength : 2.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.6677 98a -3.2059 1.74
72a -12.3021 98a -3.2059 3.48
73a -12.2632 98a -3.2059 13.15
75a -11.8207 98a -3.2059 9.38
77a -11.7015 98a -3.2059 15.78
78a -11.4453 98a -3.2059 1.63
81a -10.9217 99a -1.9584 2.35
82a -10.6777 99a -1.9584 9.07
82a -10.6777 101a -1.1722 1.41
83a -10.4163 99a -1.9584 2.75

92 singlet∆E (eV): 7.83Osc. strength : 7.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.6677 98a -3.2059 2.03
72a -12.3021 98a -3.2059 13.25
73a -12.2632 98a -3.2059 7.28
74a -11.9506 98a -3.2059 5.31
75a -11.8207 98a -3.2059 3.12
77a -11.7015 98a -3.2059 4.53
79a -11.2018 99a -1.9584 1.44
79a -11.2018 100a -1.7292 1.24
81a -10.9217 99a -1.9584 4.49
82a -10.6777 100a -1.7292 1.63

93 singlet∆E (eV): 7.84Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.6777 99a -1.9584 2.32
82a -10.6777 100a -1.7292 1.24
82a -10.6777 101a -1.1722 9.7
83a -10.4163 99a -1.9584 1.22
83a -10.4163 100a -1.7292 1.17
83a -10.4163 101a -1.1722 7.28
84a -10.2532 101a -1.1722 1.52
85a -9.9334 101a -1.1722 36.33
86a -9.7554 101a -1.1722 5.93
88a -9.4394 101a -1.1722 2.17

94 singlet∆E (eV): 7.87Osc. strength : 1.19E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -12.3021 98a -3.2059 2.11
73a -12.2632 98a -3.2059 5.23
74a -11.9506 98a -3.2059 2.15
77a -11.7015 98a -3.2059 1.34
81a -10.9217 100a -1.7292 1.13
82a -10.6777 100a -1.7292 2.1
88a -9.4394 100a -1.7292 3.05
88a -9.4394 102a -0.2165 1.36
90a -8.9854 102a -0.2165 23.07
91a -8.6494 102a -0.2165 1.92

95 singlet∆E (eV): 7.88Osc. strength : 6.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -12.2632 98a -3.2059 1.3
85a -9.9334 101a -1.1722 3.54
90a -8.9854 102a -0.2165 42.03
90a -8.9854 105a 0.9641 1.04
91a -8.6494 102a -0.2165 7.89
93a -8.3947 102a -0.2165 1.02
93a -8.3947 104a 0.6121 2.83
94a -8.3482 102a -0.2165 1.56
94a -8.3482 105a 0.9641 1.2
94a -8.3482 108a 1.1582 1.11

96 singlet∆E (eV): 7.89Osc. strength : 1.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -12.2632 98a -3.2059 14.88
78a -11.4453 99a -1.9584 1.13
80a -11.1245 99a -1.9584 3.56
81a -10.9217 99a -1.9584 16.27
82a -10.6777 99a -1.9584 11.98
83a -10.4163 99a -1.9584 10.7
83a -10.4163 100a -1.7292 10.98
85a -9.9334 101a -1.1722 3.44
93a -8.3947 104a 0.6121 1.15
96a -7.8424 105a 0.9641 5.99

97 singlet∆E (eV): 7.92Osc. strength : 2.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.6677 98a -3.2059 3.08
73a -12.2632 98a -3.2059 26.17
74a -11.9506 98a -3.2059 3.47
75a -11.8207 98a -3.2059 8.06
76a -11.7822 98a -3.2059 1.58
77a -11.7015 98a -3.2059 21.2
81a -10.9217 99a -1.9584 4.01
82a -10.6777 99a -1.9584 1.84
83a -10.4163 99a -1.9584 1.45
83a -10.4163 100a -1.7292 2.73

98 singlet∆E (eV): 7.93Osc. strength : 9.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.1245 99a -1.9584 1.47
81a -10.9217 99a -1.9584 4.77
85a -9.9334 101a -1.1722 2.76
86a -9.7554 101a -1.1722 1.11
90a -8.9854 102a -0.2165 1.54
91a -8.6494 109a 1.3214 1.1
93a -8.3947 103a 0.4488 1.03
93a -8.3947 104a 0.6121 1.07
95a -7.9570 104a 0.6121 1.34
95a -7.9570 105a 0.9641 1.38

99 singlet∆E (eV): 7.94Osc. strength : 1.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.8207 98a -3.2059 44.04
76a -11.7822 98a -3.2059 13.13
77a -11.7015 98a -3.2059 26.81
96a -7.8424 105a 0.9641 2.09

100 singlet∆E (eV): 7.96Osc. strength : 5.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.6677 98a -3.2059 1.42
73a -12.2632 98a -3.2059 6.33
75a -11.8207 98a -3.2059 10.33
85a -9.9334 101a -1.1722 4.73
92a -8.5148 103a 0.4488 4.68
96a -7.8424 105a 0.9641 5.09
97a -6.3878 116a 2.5702 44.55
97a -6.3878 117a 2.6724 2.13
97a -6.3878 118a 2.8787 1.36

Final results

Total Energy -1334.28193173 Eh
Nuclear Repulsion 2535.61772446 Eh

Report data Creative Commons License
This HTML file Creative Commons License