GENERAL INFO

Title: /Principal_dataset/3f 3f-f-anion__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328785
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C16H12N6O3S2
Calculation type: Single point
Method: DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge -4

Bond distances

Atom1 Atom2 Distance
S1 C22 1.768299
S2 C20 1.767740
H3 C11 1.098569
N4 H27 1.015205
N4 C23 1.398579
N4 H28 1.038061
N5 C17 1.386121
N5 H30 1.015219
N5 H29 1.043474
O6 C26 1.284007
O7 C16 1.281666
C8 H31 1.099303
C8 C15 1.534070
C8 C12 1.528032
C8 C25 1.540523
C9 C10 1.394474
C9 H32 1.097255
C9 C11 1.395261
C10 C12 1.408375
C10 H33 1.101336
C11 C13 1.392549
C12 C14 1.417880
C13 H34 1.095617
C13 C14 1.403418
C14 O35 1.365310
C15 C17 1.403465
C15 C16 1.445197
C16 N18 1.362659
C17 N19 1.344187
N18 C20 1.342980
N19 C20 1.355802
N21 C22 1.355652
N21 C23 1.341628
C22 N24 1.339944
C23 C25 1.407209
N24 C26 1.363624
C25 C26 1.445082
O35 C36 1.419858
C36 H39 1.110386
C36 H37 1.106267
C36 H38 1.100436

Total SCF energy

Value Units
Total Energy -1965.83969919 Eh
Nuclear Repulsion 2761.94602390 Eh
Electronic Energy -4727.78572310 Eh
One Electron Energy -8279.39861704 Eh
Two Electron Energy 3551.61289395 Eh
Potential Energy -3923.92761539 Eh
Kinetic Energy 1958.08791619 Eh
Virial Ratio 2.00395885

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x -0.19786 -0.24164 -0.43950
y 0.33272 -1.18191 -0.84919
z 18.45014 -15.26608 3.18406
μ [Debye] 8.45028

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 -72.244302 0.00 0 0.0000
1 singlet -72.230430 .38 3044 3284.648 7.21E-06 -6.96E-03 -1.02E-02 -2.50E-02 2.79E-02
2 singlet -72.229830 .39 3176 3148.353 2.22E-04 3.63E-02 1.06E-02 1.47E-01 1.51E-01
3 singlet -72.222951 .58 4686 2134.086 2.71E-01 -2.58 3.72E-01 -3.50 4.36
4 singlet -72.221217 .63 5067 1973.732 4.20E-01 -5.30E-01 1.40 5.00 5.22
5 singlet -72.219776 .67 5383 1857.790 3.73E-01 -2.58 -1.78 -3.59 4.77
6 singlet -72.208128 .98 7939 1259.587 2.06E-02 -1.86E-01 4.28E-01 7.99E-01 9.26E-01
7 singlet -72.206307 1.03 8339 1199.198 7.39E-02 -2.39E-01 9.15E-02 -1.68 1.70
8 singlet -72.206084 1.04 8388 1192.221 6.40E-03 2.25E-02 1.32E-01 4.83E-01 5.01E-01
9 singlet -72.201467 1.17 9401 1063.717 3.06E-03 -3.88E-02 3.05E-02 -3.24E-01 3.27E-01
10 singlet -72.199370 1.22 9861 1014.066 1.66E-04 -8.92E-03 2.23E-02 -7.06E-02 7.46E-02
11 singlet -72.198218 1.25 10114 988.710 6.86E-04 -9.78E-02 1.12E-01 9.24E-03 1.49E-01
12 singlet -72.197389 1.28 10296 971.252 1.03E-05 -1.59E-02 1.94E-03 8.60E-03 1.81E-02
13 singlet -72.194622 1.35 10903 917.147 1.56E-03 -1.89E-01 3.23E-02 1.01E-01 2.17E-01
14 singlet -72.193937 1.37 11054 904.676 5.12E-03 9.29E-02 3.78E-01 -3.00E-02 3.90E-01
15 singlet -72.192912 1.40 11279 886.637 4.76E-03 -2.50E-01 1.93E-01 1.97E-01 3.72E-01
16 singlet -72.187519 1.55 12462 802.429 1.32E-03 4.41E-02 1.83E-02 1.80E-01 1.87E-01
17 singlet -72.186190 1.58 12754 784.077 4.35E-03 -2.41E-01 6.27E-02 2.23E-01 3.35E-01
18 singlet -72.185259 1.61 12958 771.709 2.68E-04 -1.91E-02 3.04E-02 -7.43E-02 8.25E-02
19 singlet -72.184291 1.63 13171 759.264 1.15E-04 -3.75E-03 3.42E-02 4.10E-02 5.36E-02
20 singlet -72.182501 1.68 13564 737.270 7.13E-03 -4.10E-01 7.16E-02 -1.28E-03 4.16E-01
21 singlet -72.179954 1.75 14123 708.088 9.68E-05 4.50E-02 -1.36E-02 6.45E-03 4.75E-02
22 singlet -72.179871 1.75 14141 707.182 3.92E-03 1.55E-01 -1.17E-02 2.59E-01 3.02E-01
23 singlet -72.178253 1.80 14496 689.853 1.83E-04 2.51E-02 4.88E-02 3.37E-02 6.44E-02
24 singlet -72.176846 1.84 14805 675.464 2.20E-05 -4.40E-03 -1.21E-02 -1.79E-02 2.21E-02
25 singlet -72.175522 1.87 15095 662.457 2.66E-04 3.84E-02 5.70E-02 -3.26E-02 7.61E-02
26 singlet -72.171875 1.97 15896 629.104 4.24E-05 -1.52E-02 4.72E-03 -2.49E-02 2.96E-02
27 singlet -72.169688 2.03 16376 610.664 2.97E-03 -1.88E-01 7.51E-02 -1.36E-01 2.44E-01
28 singlet -72.167098 2.10 16944 590.176 9.83E-04 -5.01E-02 -1.94E-02 -1.27E-01 1.38E-01
29 singlet -72.166597 2.11 17054 586.376 2.51E-04 1.60E-02 4.12E-02 -5.38E-02 6.97E-02
30 singlet -72.165147 2.15 17372 575.632 6.12E-03 1.55E-01 -6.77E-02 2.95E-01 3.40E-01
31 singlet -72.164462 2.17 17523 570.691 3.41E-04 -4.55E-02 1.56E-02 6.39E-02 8.00E-02
32 singlet -72.162903 2.21 17865 559.763 3.62E-04 5.23E-02 3.82E-02 4.96E-02 8.16E-02
33 singlet -72.162469 2.23 17960 556.790 3.30E-04 -1.89E-02 3.04E-02 -6.90E-02 7.78E-02
34 singlet -72.159382 2.31 18638 536.550 1.56E-02 1.42E-01 5.03E-01 -4.96E-02 5.25E-01
35 singlet -72.158116 2.35 18916 528.670 1.07E-02 -2.43E-01 3.72E-02 -3.55E-01 4.32E-01
36 singlet -72.157869 2.35 18970 527.162 2.95E-02 -2.31E-01 -5.92E-01 -3.28E-01 7.15E-01
37 singlet -72.157252 2.37 19105 523.424 3.06E-02 9.22E-02 2.35E-01 -6.81E-01 7.26E-01
38 singlet -72.156582 2.39 19252 519.424 3.04E-04 -1.97E-02 -2.69E-02 -6.39E-02 7.21E-02
39 singlet -72.155860 2.41 19411 515.186 3.79E-03 -3.41E-02 -8.06E-02 -2.38E-01 2.53E-01
40 singlet -72.155411 2.42 19509 512.584 1.38E-04 -7.68E-03 -2.35E-02 4.14E-02 4.82E-02
41 singlet -72.154841 2.43 19634 509.316 4.94E-03 -1.81E-01 1.70E-01 -1.44E-01 2.87E-01
42 singlet -72.153721 2.46 19880 503.019 1.88E-03 9.86E-02 1.45E-01 1.40E-02 1.76E-01
43 singlet -72.152779 2.49 20087 497.842 7.00E-04 5.21E-02 6.65E-02 6.57E-02 1.07E-01
44 singlet -72.152219 2.51 20210 494.813 1.14E-02 1.64E-01 -3.89E-01 9.44E-02 4.32E-01
45 singlet -72.152135 2.51 20228 494.365 1.24E-02 3.49E-01 2.48E-01 1.32E-01 4.49E-01
46 singlet -72.151836 2.52 20294 492.767 4.32E-04 -7.10E-02 -1.78E-02 -4.04E-02 8.37E-02
47 singlet -72.149883 2.57 20722 482.573 1.40E-04 1.09E-02 1.89E-02 -4.18E-02 4.72E-02
48 singlet -72.149807 2.57 20739 482.186 2.89E-04 -2.86E-02 -5.86E-02 1.79E-02 6.77E-02
49 singlet -72.149289 2.59 20853 479.555 1.39E-04 9.66E-03 3.74E-02 2.65E-02 4.69E-02
50 singlet -72.149273 2.59 20856 479.475 4.44E-04 -5.23E-02 -1.03E-02 6.45E-02 8.37E-02
51 singlet -72.148391 2.61 21050 475.067 3.49E-03 1.43E-01 1.81E-01 -3.11E-02 2.33E-01
52 singlet -72.147208 2.64 21310 469.277 1.10E-04 -1.99E-02 -2.57E-02 2.55E-02 4.13E-02
53 singlet -72.144355 2.72 21936 455.883 1.38E-03 -1.27E-01 2.41E-02 -6.31E-02 1.44E-01
54 singlet -72.143621 2.74 22097 452.559 3.85E-02 5.64E-01 -3.56E-01 3.57E-01 7.57E-01
55 singlet -72.143361 2.75 22154 451.391 6.63E-04 2.94E-02 9.48E-02 7.29E-04 9.93E-02
56 singlet -72.142594 2.77 22322 447.990 6.88E-07 -1.86E-03 1.99E-03 -1.64E-03 3.16E-03
57 singlet -72.142518 2.77 22339 447.653 8.44E-03 1.85E-01 8.00E-03 3.00E-01 3.52E-01
58 singlet -72.142329 2.77 22380 446.825 3.63E-02 -2.90E-01 -2.03E-02 -6.70E-01 7.31E-01
59 singlet -72.141796 2.79 22497 444.503 2.01E-02 4.81E-01 -1.69E-01 1.84E-01 5.42E-01
60 singlet -72.139516 2.85 22998 434.829 7.20E-03 -5.48E-02 5.98E-02 -3.10E-01 3.21E-01
61 singlet -72.139016 2.86 23107 432.765 4.55E-04 -3.17E-02 3.16E-02 -6.69E-02 8.05E-02
62 singlet -72.138846 2.87 23145 432.065 1.66E-03 1.49E-01 -1.27E-02 -3.34E-02 1.53E-01
63 singlet -72.137454 2.91 23450 426.437 6.97E-03 1.42E-01 2.33E-01 1.51E-01 3.13E-01
64 singlet -72.137282 2.91 23488 425.752 2.96E-03 -8.06E-02 -1.47E-01 -1.15E-01 2.03E-01
65 singlet -72.137215 2.91 23503 425.484 3.42E-03 8.95E-02 1.71E-01 1.02E-01 2.18E-01
66 singlet -72.136995 2.92 23551 424.615 2.10E-04 -2.93E-02 4.53E-02 4.79E-03 5.43E-02
67 singlet -72.136306 2.94 23702 421.903 1.66E-02 -1.27E-02 1.05E-01 4.68E-01 4.80E-01
68 singlet -72.134961 2.98 23997 416.715 1.05E-02 3.49E-01 -1.41E-01 4.20E-02 3.79E-01
69 singlet -72.134829 2.98 24026 416.212 2.30E-03 -6.94E-02 -7.84E-02 -1.43E-01 1.77E-01
70 singlet -72.134806 2.98 24031 416.125 2.57E-03 -1.27E-01 7.31E-02 1.16E-01 1.87E-01
71 singlet -72.134539 2.99 24090 415.111 1.01E-02 2.53E-01 -1.69E-01 2.12E-01 3.71E-01
72 singlet -72.133331 3.02 24355 410.593 1.00E-03 2.18E-02 6.77E-02 -9.24E-02 1.16E-01
73 singlet -72.131562 3.07 24743 404.151 6.50E-04 5.30E-02 -5.06E-02 -5.72E-02 9.30E-02
74 singlet -72.131494 3.07 24758 403.909 2.32E-04 -1.27E-02 -4.10E-03 -5.39E-02 5.55E-02
75 singlet -72.130908 3.09 24887 401.819 1.68E-02 1.78E-01 -1.39E-01 4.13E-01 4.71E-01
76 singlet -72.128851 3.14 25338 394.662 5.61E-03 1.23E-01 -1.88E-01 -1.49E-01 2.70E-01
77 singlet -72.128829 3.14 25343 394.586 6.56E-06 -5.08E-03 1.11E-03 -7.62E-03 9.48E-03
78 singlet -72.127913 3.17 25544 391.481 6.06E-02 8.00E-01 -3.73E-01 -4.47E-02 8.84E-01
79 singlet -72.127479 3.18 25639 390.028 1.80E-04 -4.08E-02 2.52E-02 -3.55E-03 4.81E-02
80 singlet -72.127415 3.18 25654 389.813 2.67E-03 -8.55E-02 1.09E-01 -1.22E-01 1.85E-01
81 singlet -72.127340 3.18 25670 389.561 8.91E-04 -9.87E-02 -3.38E-02 -2.28E-02 1.06E-01
82 singlet -72.125396 3.24 26097 383.195 4.62E-02 -4.89E-01 -2.16E-01 -5.44E-01 7.64E-01
83 singlet -72.125050 3.24 26173 382.082 8.78E-03 2.89E-01 1.28E-01 1.01E-01 3.32E-01
84 singlet -72.124835 3.25 26220 381.394 1.23E-03 6.35E-02 -9.77E-02 -4.37E-02 1.24E-01
85 singlet -72.124682 3.25 26253 380.906 2.05E-02 8.96E-02 3.75E-01 -3.29E-01 5.07E-01
86 singlet -72.123203 3.30 26578 376.254 3.03E-04 -4.70E-02 -3.28E-02 2.18E-02 6.13E-02
87 singlet -72.122621 3.31 26706 374.456 2.15E-03 1.61E-01 -1.94E-02 1.48E-02 1.62E-01
88 singlet -72.122315 3.32 26773 373.515 1.46E-03 -9.33E-02 5.66E-02 -7.78E-02 1.34E-01
89 singlet -72.122130 3.32 26814 372.949 3.33E-04 -1.49E-04 -6.27E-02 -1.23E-02 6.39E-02
90 singlet -72.121521 3.34 26947 371.099 8.87E-04 4.18E-02 1.08E-02 9.46E-02 1.04E-01
91 singlet -72.120697 3.36 27128 368.627 1.13E-02 7.85E-02 -1.90E-01 -3.09E-01 3.71E-01
92 singlet -72.120643 3.36 27140 368.465 4.06E-04 3.72E-03 -3.94E-02 5.80E-02 7.02E-02
93 singlet -72.120128 3.38 27253 366.936 1.06E-02 -3.54E-01 -3.91E-02 -3.12E-02 3.58E-01
94 singlet -72.119740 3.39 27338 365.794 1.74E-03 -9.50E-02 1.05E-01 -2.90E-02 1.44E-01
95 singlet -72.119677 3.39 27352 365.609 9.41E-03 6.49E-02 -3.29E-01 -1.92E-02 3.36E-01
96 singlet -72.119571 3.39 27375 365.300 1.02E-02 1.05E-02 1.98E-01 2.89E-01 3.51E-01
97 singlet -72.118835 3.41 27537 363.154 7.10E-04 1.63E-02 -9.04E-02 5.81E-03 9.21E-02
98 singlet -72.118420 3.43 27628 361.957 1.15E-02 3.09E-01 -1.92E-01 -7.04E-02 3.71E-01
99 singlet -72.118148 3.43 27688 361.177 8.46E-03 -8.52E-02 -2.29E-01 -2.02E-01 3.17E-01
100 singlet -72.116909 3.47 27959 357.664 1.66E-02 -3.34E-01 2.37E-01 1.67E-01 4.43E-01
101 singlet -72.116368 3.48 28078 356.153 3.35E-03 3.81E-02 -5.51E-02 -1.86E-01 1.98E-01
102 singlet -72.115979 3.49 28163 355.073 6.05E-03 -7.38E-02 -2.42E-01 -8.11E-02 2.66E-01
103 singlet -72.115608 3.50 28245 354.049 1.17E-02 1.46E-01 3.07E-01 -1.45E-01 3.70E-01
104 singlet -72.115357 3.51 28300 353.360 2.77E-03 1.09E-01 1.27E-01 6.32E-02 1.79E-01
105 singlet -72.115301 3.51 28312 353.207 8.74E-04 9.38E-02 -1.82E-02 3.18E-02 1.00E-01
106 singlet -72.114456 3.53 28498 350.909 1.99E-03 -1.38E-01 4.92E-02 3.78E-02 1.51E-01
107 singlet -72.114119 3.54 28572 349.999 2.88E-03 -1.11E-01 9.21E-02 -1.10E-01 1.82E-01
108 singlet -72.114032 3.54 28591 349.767 3.37E-04 -2.53E-02 -5.69E-02 -2.15E-03 6.23E-02
109 singlet -72.113968 3.55 28605 349.594 3.52E-03 1.35E-01 -7.71E-02 1.28E-01 2.01E-01
110 singlet -72.113233 3.57 28766 347.634 3.21E-03 -6.19E-02 -1.80E-01 1.45E-02 1.91E-01
111 singlet -72.112571 3.58 28911 345.887 1.90E-03 -8.08E-02 -5.21E-02 -1.11E-01 1.47E-01
112 singlet -72.112399 3.59 28949 345.435 6.04E-04 1.43E-02 1.61E-02 8.00E-02 8.28E-02
113 singlet -72.111247 3.62 29202 342.446 8.53E-04 1.47E-03 -8.98E-02 -3.93E-02 9.80E-02
114 singlet -72.110457 3.64 29375 340.424 8.86E-04 2.56E-03 -5.35E-02 8.40E-02 9.96E-02
115 singlet -72.110421 3.64 29383 340.333 6.36E-04 3.76E-02 -7.14E-02 2.48E-02 8.44E-02
116 singlet -72.110348 3.65 29399 340.148 4.39E-04 -6.01E-02 -3.58E-02 -5.49E-03 7.02E-02
117 singlet -72.109747 3.66 29531 338.626 3.19E-04 2.50E-02 2.33E-02 4.88E-02 5.96E-02
118 singlet -72.109636 3.66 29556 338.348 2.62E-03 -8.24E-02 9.23E-02 1.18E-01 1.71E-01
119 singlet -72.109307 3.67 29628 337.525 2.52E-03 -9.23E-02 -8.05E-03 1.39E-01 1.67E-01
120 singlet -72.108650 3.69 29772 335.889 9.10E-04 -6.99E-02 -3.93E-02 6.02E-02 1.00E-01
121 singlet -72.108000 3.71 29915 334.288 2.10E-04 -5.98E-03 -4.70E-02 7.76E-03 4.80E-02
122 singlet -72.107907 3.71 29935 334.060 1.28E-03 9.89E-04 -7.47E-03 -1.18E-01 1.19E-01
123 singlet -72.107585 3.72 30006 333.272 2.35E-03 -1.41E-01 -6.86E-02 3.23E-02 1.60E-01
124 singlet -72.106599 3.75 30222 330.885 2.13E-03 -1.17E-01 2.59E-02 -9.31E-02 1.52E-01
125 singlet -72.106286 3.76 30291 330.135 2.34E-02 4.67E-01 -1.89E-01 -1.59E-02 5.04E-01
126 singlet -72.106144 3.76 30322 329.797 1.25E-02 -2.11E-01 1.67E-01 2.50E-01 3.68E-01
127 singlet -72.105429 3.78 30479 328.098 1.60E-03 3.00E-02 4.37E-02 -1.20E-01 1.31E-01
128 singlet -72.105164 3.79 30537 327.473 4.04E-03 3.20E-02 2.08E-02 -2.05E-01 2.08E-01
129 singlet -72.104427 3.81 30699 325.748 8.17E-03 5.86E-02 4.83E-02 -2.86E-01 2.96E-01
130 singlet -72.104334 3.81 30719 325.532 4.13E-03 2.07E-01 -1.70E-02 3.01E-02 2.10E-01
131 singlet -72.103943 3.82 30805 324.624 1.76E-03 4.24E-02 1.10E-01 6.94E-02 1.37E-01
132 singlet -72.103632 3.83 30873 323.908 7.21E-04 -6.85E-02 5.35E-02 1.10E-02 8.76E-02
133 singlet -72.103582 3.83 30884 323.792 2.14E-03 -2.48E-02 1.48E-01 7.40E-03 1.51E-01
134 singlet -72.103143 3.84 30981 322.784 4.89E-03 -1.72E-01 5.12E-02 1.40E-01 2.28E-01
135 singlet -72.102957 3.85 31021 322.361 2.66E-03 -1.34E-01 -6.72E-02 -7.53E-02 1.68E-01
136 singlet -72.102869 3.85 31041 322.160 4.31E-03 1.93E-01 -8.16E-02 -3.79E-02 2.13E-01
137 singlet -72.102662 3.85 31086 321.690 8.87E-03 -2.60E-01 1.51E-01 -5.60E-02 3.06E-01
138 singlet -72.102467 3.86 31129 321.246 4.33E-03 -1.35E-01 -8.91E-02 1.39E-01 2.14E-01
139 singlet -72.102189 3.87 31190 320.618 2.81E-03 2.07E-02 -4.86E-02 1.64E-01 1.72E-01
140 singlet -72.102000 3.87 31231 320.193 3.18E-03 -1.05E-01 1.31E-01 7.22E-02 1.83E-01
141 singlet -72.101938 3.87 31245 320.054 3.50E-03 1.70E-01 7.97E-02 3.92E-02 1.92E-01
142 singlet -72.101731 3.88 31291 319.587 3.95E-03 -1.70E-02 2.01E-01 2.50E-02 2.04E-01
143 singlet -72.101032 3.90 31444 318.029 1.36E-02 3.11E-01 -9.68E-02 -1.91E-01 3.78E-01
144 singlet -72.100694 3.91 31518 317.282 3.90E-02 -5.32E-01 2.46E-01 2.53E-01 6.39E-01
145 singlet -72.100515 3.91 31557 316.886 6.68E-03 -2.02E-01 1.40E-01 9.45E-02 2.64E-01
146 singlet -72.099813 3.93 31712 315.346 7.71E-04 -1.45E-02 5.75E-02 6.69E-02 8.94E-02
147 singlet -72.099051 3.95 31879 313.691 1.04E-03 6.09E-02 7.00E-02 -4.68E-02 1.03E-01
148 singlet -72.098826 3.96 31928 313.206 4.74E-03 -1.49E-01 -7.23E-02 1.45E-01 2.21E-01
149 singlet -72.098484 3.97 32003 312.472 2.23E-02 -4.44E-01 1.34E-01 1.19E-01 4.79E-01
150 singlet -72.098341 3.97 32035 312.165 1.58E-02 -3.27E-01 4.88E-02 -2.29E-01 4.03E-01
151 singlet -72.098304 3.97 32043 312.086 2.61E-03 -1.51E-01 5.84E-02 -1.75E-02 1.63E-01
152 singlet -72.098093 3.98 32089 311.636 1.57E-02 3.33E-01 -2.07E-01 -8.70E-02 4.02E-01
153 singlet -72.097827 3.99 32147 311.071 4.47E-03 1.48E-01 -8.18E-02 -1.30E-01 2.14E-01
154 singlet -72.097807 3.99 32152 311.028 1.08E-02 3.27E-01 -6.36E-02 2.08E-02 3.34E-01
155 singlet -72.097259 4.00 32272 309.870 1.20E-02 2.62E-01 -2.25E-01 -5.77E-02 3.50E-01
156 singlet -72.097084 4.01 32310 309.501 4.91E-03 2.06E-01 -8.30E-02 1.82E-02 2.23E-01
157 singlet -72.096740 4.02 32386 308.779 8.51E-04 1.74E-02 -7.83E-02 4.70E-02 9.30E-02
158 singlet -72.096639 4.02 32408 308.568 1.36E-02 -1.82E-01 1.89E-01 2.63E-01 3.72E-01
159 singlet -72.096177 4.03 32510 307.605 1.68E-02 2.53E-01 -3.17E-01 -7.30E-02 4.12E-01
160 singlet -72.095956 4.04 32558 307.148 1.60E-03 7.30E-02 -9.37E-02 -4.58E-02 1.27E-01
161 singlet -72.095792 4.04 32594 306.808 3.88E-03 -1.75E-01 -5.04E-03 -9.17E-02 1.98E-01
162 singlet -72.095652 4.04 32625 306.520 1.21E-02 -3.28E-01 6.90E-02 -1.02E-01 3.50E-01
163 singlet -72.095427 4.05 32674 306.055 3.57E-03 1.29E-01 1.02E-02 1.38E-01 1.89E-01
164 singlet -72.094872 4.07 32796 304.919 1.56E-02 3.16E-01 -2.38E-01 -4.06E-03 3.96E-01
165 singlet -72.094540 4.08 32869 304.242 1.01E-02 -2.34E-01 8.03E-02 1.99E-01 3.18E-01
166 singlet -72.094048 4.09 32977 303.247 2.06E-02 -1.32E-01 1.51E-01 4.07E-01 4.54E-01
167 singlet -72.093962 4.09 32996 303.072 5.85E-04 5.10E-02 4.34E-02 -3.67E-02 7.64E-02
168 singlet -72.093886 4.09 33012 302.920 1.90E-02 3.52E-01 -1.23E-02 -2.55E-01 4.35E-01
169 singlet -72.093770 4.10 33038 302.687 2.09E-03 -7.24E-02 -1.24E-01 1.52E-02 1.44E-01
170 singlet -72.093649 4.10 33064 302.444 2.04E-03 -7.84E-02 -2.39E-02 -1.16E-01 1.42E-01
171 singlet -72.093567 4.10 33082 302.278 1.32E-03 2.48E-02 -5.74E-02 -9.62E-02 1.14E-01
172 singlet -72.092893 4.12 33230 300.933 9.57E-02 -7.97E-01 5.38E-01 1.51E-01 9.73E-01
173 singlet -72.092472 4.13 33323 300.098 5.33E-04 7.01E-02 -7.79E-03 1.72E-02 7.26E-02
174 singlet -72.092183 4.14 33386 299.528 3.21E-02 -4.99E-01 1.89E-01 1.78E-01 5.62E-01
175 singlet -72.091970 4.15 33433 299.111 5.54E-04 3.06E-02 3.79E-03 -6.71E-02 7.38E-02
176 singlet -72.091758 4.15 33479 298.694 5.37E-02 6.00E-01 -3.36E-01 -2.32E-01 7.26E-01
177 singlet -72.091393 4.16 33560 297.981 1.90E-02 2.96E-01 -2.96E-01 1.03E-01 4.31E-01
178 singlet -72.091241 4.16 33593 297.686 8.23E-03 9.96E-02 -3.45E-02 2.63E-01 2.84E-01
179 singlet -72.090963 4.17 33654 297.145 9.28E-04 -2.46E-02 -5.64E-02 7.27E-02 9.52E-02
180 singlet -72.089645 4.21 33943 294.614 7.20E-03 7.46E-02 2.25E-01 -1.15E-01 2.64E-01
181 singlet -72.089427 4.21 33991 294.199 2.02E-03 6.59E-02 1.03E-01 6.75E-02 1.40E-01
182 singlet -72.089170 4.22 34047 293.711 1.11E-02 -2.80E-01 -7.07E-02 -1.55E-01 3.28E-01
183 singlet -72.088935 4.23 34099 293.266 1.31E-02 2.70E-01 1.24E-01 1.96E-01 3.56E-01
184 singlet -72.088789 4.23 34131 292.992 1.95E-02 3.98E-01 1.14E-03 -1.72E-01 4.33E-01
185 singlet -72.088492 4.24 34196 292.433 7.93E-04 6.73E-02 1.29E-02 -5.41E-02 8.74E-02
186 singlet -72.088277 4.25 34243 292.030 4.59E-03 -1.91E-01 3.43E-02 -7.98E-02 2.10E-01
187 singlet -72.088022 4.25 34299 291.554 5.25E-02 -6.59E-01 1.10E-01 2.40E-01 7.10E-01
188 singlet -72.087285 4.27 34461 290.186 3.53E-03 1.80E-01 -2.57E-02 2.33E-02 1.83E-01
189 singlet -72.087033 4.28 34516 289.721 8.11E-03 -2.66E-01 1.33E-03 8.10E-02 2.78E-01
190 singlet -72.086786 4.29 34571 289.266 7.02E-03 6.53E-02 -2.34E-01 8.68E-02 2.58E-01
191 singlet -72.086373 4.30 34661 288.509 4.77E-03 6.27E-02 -1.85E-01 -8.47E-02 2.13E-01
192 singlet -72.086114 4.30 34718 288.037 6.75E-03 -1.50E-01 1.99E-01 -3.97E-02 2.53E-01
193 singlet -72.085621 4.32 34826 287.142 3.58E-03 1.76E-01 -5.26E-02 -1.23E-03 1.84E-01
194 singlet -72.085538 4.32 34844 286.993 2.02E-02 4.15E-01 -9.97E-02 -9.28E-02 4.37E-01
195 singlet -72.085409 4.32 34873 286.760 2.87E-02 3.41E-01 -1.99E-01 -3.38E-01 5.20E-01
196 singlet -72.085113 4.33 34938 286.225 1.04E-02 2.18E-01 -2.01E-01 1.00E-01 3.13E-01
197 singlet -72.085033 4.33 34955 286.082 6.60E-04 5.55E-02 -5.43E-02 1.38E-02 7.89E-02
198 singlet -72.084907 4.34 34983 285.856 2.53E-03 2.31E-02 1.44E-01 4.78E-02 1.54E-01
199 singlet -72.084634 4.34 35043 285.367 2.65E-03 -9.03E-02 8.54E-03 1.29E-01 1.57E-01
200 singlet -72.084378 4.35 35099 284.911 6.01E-03 -2.95E-02 1.43E-01 -1.86E-01 2.37E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 0.38Osc. strength : 7.21E-06

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.4596 105a 6.2383 1.07
102a 5.4717 105a 6.2383 98.79

2 singlet∆E (eV): 0.39Osc. strength : 2.22E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.4596 105a 6.2383 98.54
102a 5.4717 105a 6.2383 1.07

3 singlet∆E (eV): 0.58Osc. strength : 2.71E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a 5.5216 105a 6.2383 48.66
104a 5.8766 105a 6.2383 29.72
104a 5.8766 106a 7.0533 19.08

4 singlet∆E (eV): 0.63Osc. strength : 4.20E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a 5.5216 105a 6.2383 48.07
104a 5.8766 105a 6.2383 34.87
104a 5.8766 106a 7.0533 13.38

5 singlet∆E (eV): 0.67Osc. strength : 3.73E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a 5.8766 105a 6.2383 30.44
104a 5.8766 106a 7.0533 66.98

6 singlet∆E (eV): 0.98Osc. strength : 2.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 4.8529 105a 6.2383 60.12
100a 4.9216 105a 6.2383 37.47

7 singlet∆E (eV): 1.03Osc. strength : 7.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 4.8529 105a 6.2383 7.54
100a 4.9216 105a 6.2383 9.11
104a 5.8766 105a 6.2383 1.35
104a 5.8766 107a 7.4464 78.6
104a 5.8766 108a 7.7469 2.11

8 singlet∆E (eV): 1.04Osc. strength : 6.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 4.5633 105a 6.2383 1.27
99a 4.8529 105a 6.2383 30.19
100a 4.9216 105a 6.2383 49.52
104a 5.8766 107a 7.4464 16.2

9 singlet∆E (eV): 1.17Osc. strength : 3.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a 5.5216 106a 7.0533 97.92

10 singlet∆E (eV): 1.22Osc. strength : 1.66E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.4596 106a 7.0533 14.2
102a 5.4717 106a 7.0533 84.4

11 singlet∆E (eV): 1.25Osc. strength : 6.86E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 4.5633 105a 6.2383 97.16
100a 4.9216 105a 6.2383 1.01

12 singlet∆E (eV): 1.28Osc. strength : 1.03E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.4596 106a 7.0533 84.96
102a 5.4717 106a 7.0533 14.45

13 singlet∆E (eV): 1.35Osc. strength : 1.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.4196 105a 6.2383 2.02
97a 4.4561 105a 6.2383 97.02

14 singlet∆E (eV): 1.37Osc. strength : 5.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a 5.5216 107a 7.4464 2.6
104a 5.8766 107a 7.4464 2.44
104a 5.8766 108a 7.7469 92.68

15 singlet∆E (eV): 1.40Osc. strength : 4.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.4196 105a 6.2383 93.82
97a 4.4561 105a 6.2383 1.89

16 singlet∆E (eV): 1.55Osc. strength : 1.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a 5.5216 107a 7.4464 96.23
104a 5.8766 108a 7.7469 2.66

17 singlet∆E (eV): 1.58Osc. strength : 4.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1121 105a 6.2383 3.59
95a 4.2745 105a 6.2383 93.96

18 singlet∆E (eV): 1.61Osc. strength : 2.68E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.4596 107a 7.4464 7.02
101a 5.4596 108a 7.7469 1.07
102a 5.4717 107a 7.4464 88.03
102a 5.4717 108a 7.7469 2.56

19 singlet∆E (eV): 1.63Osc. strength : 1.15E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.4596 107a 7.4464 90.43
102a 5.4717 107a 7.4464 7.77

20 singlet∆E (eV): 1.68Osc. strength : 7.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1121 105a 6.2383 95.29
95a 4.2745 105a 6.2383 3.22

21 singlet∆E (eV): 1.75Osc. strength : 9.68E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.0196 105a 6.2383 40.2
99a 4.8529 106a 7.0533 4.42
100a 4.9216 106a 7.0533 53.44

22 singlet∆E (eV): 1.75Osc. strength : 3.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.0196 105a 6.2383 58.39
99a 4.8529 106a 7.0533 5.5
100a 4.9216 106a 7.0533 34.58

23 singlet∆E (eV): 1.80Osc. strength : 1.83E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 4.8529 106a 7.0533 87.4
100a 4.9216 106a 7.0533 10.22
100a 4.9216 107a 7.4464 1.12

24 singlet∆E (eV): 1.84Osc. strength : 2.20E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a 5.5216 108a 7.7469 96.67

25 singlet∆E (eV): 1.87Osc. strength : 2.66E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.4596 107a 7.4464 1.14
101a 5.4596 108a 7.7469 17.19
102a 5.4717 107a 7.4464 2.93
102a 5.4717 108a 7.7469 77.51

26 singlet∆E (eV): 1.97Osc. strength : 4.24E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.4596 108a 7.7469 80.72
102a 5.4717 108a 7.7469 18.2

27 singlet∆E (eV): 2.03Osc. strength : 2.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a 5.5216 109a 8.4293 4.21
104a 5.8766 109a 8.4293 94.26

28 singlet∆E (eV): 2.10Osc. strength : 9.83E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 4.4561 106a 7.0533 2.17
98a 4.5633 106a 7.0533 84.05
99a 4.8529 107a 7.4464 2.74
100a 4.9216 107a 7.4464 9.53

29 singlet∆E (eV): 2.11Osc. strength : 2.51E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 4.5633 106a 7.0533 11.34
99a 4.8529 107a 7.4464 2.79
99a 4.8529 108a 7.7469 1.1
100a 4.9216 107a 7.4464 82.61

30 singlet∆E (eV): 2.15Osc. strength : 6.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 4.8529 107a 7.4464 4.45
103a 5.5216 110a 8.5930 5.02
104a 5.8766 110a 8.5930 84.65
104a 5.8766 111a 8.8640 1.37

31 singlet∆E (eV): 2.17Osc. strength : 3.41E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 4.5633 106a 7.0533 1.03
99a 4.8529 107a 7.4464 83.41
99a 4.8529 108a 7.7469 1.95
100a 4.9216 107a 7.4464 3.64
100a 4.9216 108a 7.7469 2.72
104a 5.8766 110a 8.5930 5.03

32 singlet∆E (eV): 2.21Osc. strength : 3.62E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.4196 106a 7.0533 49.67
97a 4.4561 106a 7.0533 48.51

33 singlet∆E (eV): 2.23Osc. strength : 3.30E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.4196 106a 7.0533 48.63
97a 4.4561 106a 7.0533 47.38
98a 4.5633 106a 7.0533 2.54

34 singlet∆E (eV): 2.31Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.4596 109a 8.4293 50.64
101a 5.4596 111a 8.8640 3.64
101a 5.4596 112a 8.8903 16.32
101a 5.4596 113a 8.9907 1.51
102a 5.4717 109a 8.4293 16.64
102a 5.4717 112a 8.8903 5.15
103a 5.5216 109a 8.4293 1.29

35 singlet∆E (eV): 2.35Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 4.9216 112a 8.8903 1.23
101a 5.4596 109a 8.4293 1.92
103a 5.5216 109a 8.4293 30.55
103a 5.5216 111a 8.8640 1.04
103a 5.5216 112a 8.8903 10.54
103a 5.5216 113a 8.9907 1.54
104a 5.8766 109a 8.4293 3.1
104a 5.8766 111a 8.8640 14.94
104a 5.8766 112a 8.8903 30.01

36 singlet∆E (eV): 2.35Osc. strength : 2.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.4596 110a 8.5930 7.17
101a 5.4596 111a 8.8640 4.12
101a 5.4596 112a 8.8903 2.41
101a 5.4596 113a 8.9907 1.74
102a 5.4717 110a 8.5930 27.41
102a 5.4717 111a 8.8640 15.92
102a 5.4717 112a 8.8903 7.83
102a 5.4717 113a 8.9907 6.62
103a 5.5216 110a 8.5930 1.6
103a 5.5216 111a 8.8640 3.38

37 singlet∆E (eV): 2.37Osc. strength : 3.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.4596 110a 8.5930 2.66
101a 5.4596 111a 8.8640 1.73
102a 5.4717 110a 8.5930 8.93
102a 5.4717 111a 8.8640 4.78
102a 5.4717 112a 8.8903 2.35
102a 5.4717 113a 8.9907 1.93
103a 5.5216 110a 8.5930 2.92
103a 5.5216 111a 8.8640 8.35
103a 5.5216 113a 8.9907 2.39
104a 5.8766 110a 8.5930 3.52

38 singlet∆E (eV): 2.39Osc. strength : 3.04E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 3.3000 105a 6.2383 2.03
94a 4.1121 106a 7.0533 1.45
95a 4.2745 106a 7.0533 93.21

39 singlet∆E (eV): 2.41Osc. strength : 3.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 2.9226 105a 6.2383 3.06
92a 3.3000 105a 6.2383 92.78
95a 4.2745 106a 7.0533 2

40 singlet∆E (eV): 2.42Osc. strength : 1.38E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.2745 106a 7.0533 1.51
99a 4.8529 107a 7.4464 4.5
99a 4.8529 108a 7.7469 31.29
100a 4.9216 108a 7.7469 58.45
104a 5.8766 111a 8.8640 1.13

41 singlet∆E (eV): 2.43Osc. strength : 4.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a 5.5216 109a 8.4293 60.12
103a 5.5216 112a 8.8903 9.23
104a 5.8766 109a 8.4293 1.4
104a 5.8766 111a 8.8640 7.12
104a 5.8766 112a 8.8903 14.78
104a 5.8766 113a 8.9907 3.9

42 singlet∆E (eV): 2.46Osc. strength : 1.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.4196 107a 7.4464 1.56
98a 4.5633 107a 7.4464 63.32
99a 4.8529 108a 7.7469 16.81
100a 4.9216 108a 7.7469 14.92

43 singlet∆E (eV): 2.49Osc. strength : 7.00E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 4.5633 107a 7.4464 32.03
99a 4.8529 108a 7.7469 45.66
100a 4.9216 108a 7.7469 20.11

44 singlet∆E (eV): 2.51Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.4596 109a 8.4293 6.23
101a 5.4596 111a 8.8640 1.67
101a 5.4596 112a 8.8903 10.58
101a 5.4596 113a 8.9907 2.17
102a 5.4717 109a 8.4293 2.64
102a 5.4717 112a 8.8903 3.94
103a 5.5216 110a 8.5930 2.68
103a 5.5216 112a 8.8903 3.26
104a 5.8766 111a 8.8640 12.28
104a 5.8766 113a 8.9907 48.25

45 singlet∆E (eV): 2.51Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.4596 109a 8.4293 13.91
101a 5.4596 111a 8.8640 3.57
101a 5.4596 112a 8.8903 29.66
101a 5.4596 113a 8.9907 4.79
102a 5.4717 109a 8.4293 6.34
102a 5.4717 111a 8.8640 1.19
102a 5.4717 112a 8.8903 8.59
102a 5.4717 113a 8.9907 1.5
104a 5.8766 111a 8.8640 4.19
104a 5.8766 113a 8.9907 20.65

46 singlet∆E (eV): 2.52Osc. strength : 4.32E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1121 106a 7.0533 93.3
95a 4.2745 106a 7.0533 1.51
96a 4.4196 107a 7.4464 1.88

47 singlet∆E (eV): 2.57Osc. strength : 1.40E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.0196 106a 7.0533 10.69
94a 4.1121 106a 7.0533 1.49
96a 4.4196 107a 7.4464 56.76
97a 4.4561 107a 7.4464 9.24
101a 5.4596 109a 8.4293 4.59
102a 5.4717 109a 8.4293 13.32

48 singlet∆E (eV): 2.57Osc. strength : 2.89E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.0196 106a 7.0533 2.58
96a 4.4196 107a 7.4464 14.05
97a 4.4561 107a 7.4464 1.23
101a 5.4596 109a 8.4293 20.58
102a 5.4717 109a 8.4293 57.74

49 singlet∆E (eV): 2.59Osc. strength : 1.39E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 4.4561 107a 7.4464 11.6
103a 5.5216 110a 8.5930 72.36
103a 5.5216 111a 8.8640 1.54
104a 5.8766 110a 8.5930 2.61
104a 5.8766 112a 8.8903 3.06
104a 5.8766 113a 8.9907 4.26

50 singlet∆E (eV): 2.59Osc. strength : 4.44E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.4196 107a 7.4464 13.13
97a 4.4561 107a 7.4464 70.12
98a 4.5633 108a 7.7469 1.74
103a 5.5216 110a 8.5930 10.51

51 singlet∆E (eV): 2.61Osc. strength : 3.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.4596 110a 8.5930 9.41
101a 5.4596 111a 8.8640 6.26
101a 5.4596 112a 8.8903 1.93
101a 5.4596 113a 8.9907 1.43
102a 5.4717 110a 8.5930 42.49
102a 5.4717 111a 8.8640 23.69
102a 5.4717 112a 8.8903 6.43
102a 5.4717 113a 8.9907 5.18

52 singlet∆E (eV): 2.64Osc. strength : 1.10E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.0196 106a 7.0533 84.27
96a 4.4196 107a 7.4464 10.52
97a 4.4561 107a 7.4464 2.49

53 singlet∆E (eV): 2.72Osc. strength : 1.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 2.6831 105a 6.2383 4.9
90a 2.9226 105a 6.2383 88.94
91a 3.0193 105a 6.2383 1.89
92a 3.3000 105a 6.2383 2.24

54 singlet∆E (eV): 2.74Osc. strength : 3.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a 5.5216 111a 8.8640 2.3
104a 5.8766 114a 9.2247 74.62
104a 5.8766 115a 9.3067 14.38
104a 5.8766 117a 9.4706 2.45

55 singlet∆E (eV): 2.75Osc. strength : 6.63E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.4596 110a 8.5930 77.34
101a 5.4596 111a 8.8640 1.4
102a 5.4717 110a 8.5930 18.81

56 singlet∆E (eV): 2.77Osc. strength : 6.88E-07

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.2745 107a 7.4464 26.98
97a 4.4561 107a 7.4464 2.14
97a 4.4561 108a 7.7469 3
98a 4.5633 108a 7.7469 61.03
104a 5.8766 114a 9.2247 1.64
104a 5.8766 115a 9.3067 1.88

57 singlet∆E (eV): 2.77Osc. strength : 8.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.2745 107a 7.4464 61.68
97a 4.4561 108a 7.7469 4.49
98a 4.5633 108a 7.7469 13.05
104a 5.8766 114a 9.2247 2.42
104a 5.8766 115a 9.3067 13.36

58 singlet∆E (eV): 2.77Osc. strength : 3.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 3.0193 105a 6.2383 9.45
95a 4.2745 107a 7.4464 7.37
97a 4.4561 108a 7.7469 1.88
98a 4.5633 108a 7.7469 11.11
103a 5.5216 113a 8.9907 2.2
104a 5.8766 114a 9.2247 10.85
104a 5.8766 115a 9.3067 51.98
104a 5.8766 116a 9.3252 1.84

59 singlet∆E (eV): 2.79Osc. strength : 2.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 2.9226 105a 6.2383 2.33
91a 3.0193 105a 6.2383 85.61
104a 5.8766 115a 9.3067 8.84

60 singlet∆E (eV): 2.85Osc. strength : 7.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.4196 108a 7.7469 1.95
100a 4.9216 109a 8.4293 1.71
100a 4.9216 112a 8.8903 2.36
103a 5.5216 111a 8.8640 59.52
103a 5.5216 112a 8.8903 4.79
104a 5.8766 111a 8.8640 1.73
104a 5.8766 112a 8.8903 18.47
104a 5.8766 114a 9.2247 2.99
104a 5.8766 117a 9.4706 1.83

61 singlet∆E (eV): 2.86Osc. strength : 4.55E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.0196 107a 7.4464 6.4
94a 4.1121 107a 7.4464 9.97
96a 4.4196 108a 7.7469 45.44
97a 4.4561 108a 7.7469 21.19
98a 4.5633 108a 7.7469 2.83
103a 5.5216 112a 8.8903 5.68
104a 5.8766 112a 8.8903 1.51
104a 5.8766 116a 9.3252 1.16

62 singlet∆E (eV): 2.87Osc. strength : 1.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1121 107a 7.4464 1.14
96a 4.4196 108a 7.7469 3.19
97a 4.4561 108a 7.7469 2.39
100a 4.9216 111a 8.8640 1.74
103a 5.5216 111a 8.8640 9.3
103a 5.5216 112a 8.8903 47.26
104a 5.8766 111a 8.8640 11.59
104a 5.8766 112a 8.8903 2.3
104a 5.8766 113a 8.9907 11.34
104a 5.8766 116a 9.3252 2.83

63 singlet∆E (eV): 2.91Osc. strength : 6.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1121 107a 7.4464 32.83
94a 4.1121 108a 7.7469 1.25
96a 4.4196 108a 7.7469 1.4
97a 4.4561 108a 7.7469 3.37
103a 5.5216 113a 8.9907 1.56
104a 5.8766 115a 9.3067 1.39
104a 5.8766 116a 9.3252 41.19
104a 5.8766 117a 9.4706 9.7

64 singlet∆E (eV): 2.91Osc. strength : 2.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1121 107a 7.4464 23.93
94a 4.1121 108a 7.7469 1.58
95a 4.2745 108a 7.7469 1.96
96a 4.4196 108a 7.7469 30.4
97a 4.4561 108a 7.7469 11.29
98a 4.5633 108a 7.7469 1.82
102a 5.4717 111a 8.8640 1.84
102a 5.4717 113a 8.9907 2.88
104a 5.8766 116a 9.3252 12.76
104a 5.8766 117a 9.4706 4.04

65 singlet∆E (eV): 2.91Osc. strength : 3.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1121 107a 7.4464 14.21
96a 4.4196 108a 7.7469 8.43
97a 4.4561 108a 7.7469 48.14
98a 4.5633 108a 7.7469 4.08
102a 5.4717 113a 8.9907 1.3
104a 5.8766 116a 9.3252 14.37
104a 5.8766 117a 9.4706 2.5

66 singlet∆E (eV): 2.92Osc. strength : 2.10E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1121 107a 7.4464 7.35
101a 5.4596 111a 8.8640 5.81
101a 5.4596 112a 8.8903 1.21
101a 5.4596 113a 8.9907 9.66
102a 5.4717 111a 8.8640 24.44
102a 5.4717 112a 8.8903 4.03
102a 5.4717 113a 8.9907 38.14
102a 5.4717 114a 9.2247 1.43
104a 5.8766 116a 9.3252 2.14

67 singlet∆E (eV): 2.94Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 4.9216 109a 8.4293 2.67
103a 5.5216 112a 8.8903 1.45
103a 5.5216 113a 8.9907 20.85
103a 5.5216 114a 9.2247 1.16
104a 5.8766 113a 8.9907 1.45
104a 5.8766 114a 9.2247 3.44
104a 5.8766 115a 9.3067 1.81
104a 5.8766 116a 9.3252 16.2
104a 5.8766 117a 9.4706 38.6
104a 5.8766 118a 9.5362 6.19

68 singlet∆E (eV): 2.98Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.0196 107a 7.4464 5.26
100a 4.9216 109a 8.4293 17.37
103a 5.5216 113a 8.9907 37.06
104a 5.8766 112a 8.8903 2.25
104a 5.8766 113a 8.9907 1.21
104a 5.8766 116a 9.3252 2.57
104a 5.8766 117a 9.4706 15.48
104a 5.8766 118a 9.5362 10.84
104a 5.8766 119a 9.6915 1.22

69 singlet∆E (eV): 2.98Osc. strength : 2.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 2.6831 105a 6.2383 52.87
90a 2.9226 105a 6.2383 2.29
93a 4.0196 107a 7.4464 32.61
96a 4.4196 108a 7.7469 2.44
100a 4.9216 109a 8.4293 1.31
103a 5.5216 113a 8.9907 1.33
104a 5.8766 117a 9.4706 1.27

70 singlet∆E (eV): 2.98Osc. strength : 2.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 2.6831 105a 6.2383 38.59
90a 2.9226 105a 6.2383 1.68
93a 4.0196 107a 7.4464 48.33
94a 4.1121 108a 7.7469 1.23
96a 4.4196 108a 7.7469 4.25
103a 5.5216 113a 8.9907 1.38

71 singlet∆E (eV): 2.99Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 4.9216 109a 8.4293 72.21
103a 5.5216 111a 8.8640 2.47
103a 5.5216 112a 8.8903 2.36
103a 5.5216 113a 8.9907 13.51
104a 5.8766 117a 9.4706 2.93

72 singlet∆E (eV): 3.02Osc. strength : 1.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.2745 109a 8.4293 1.23
99a 4.8529 109a 8.4293 94.18

73 singlet∆E (eV): 3.07Osc. strength : 6.50E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.2745 108a 7.7469 7.13
101a 5.4596 111a 8.8640 57.59
101a 5.4596 112a 8.8903 3.14
101a 5.4596 113a 8.9907 9.41
102a 5.4717 111a 8.8640 15.16
102a 5.4717 112a 8.8903 1.26
102a 5.4717 113a 8.9907 2.29

74 singlet∆E (eV): 3.07Osc. strength : 2.32E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1121 107a 7.4464 3.74
94a 4.1121 108a 7.7469 2.29
95a 4.2745 108a 7.7469 83.95
101a 5.4596 111a 8.8640 4.93
102a 5.4717 111a 8.8640 1.11

75 singlet∆E (eV): 3.09Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a 5.5216 112a 8.8903 1.11
103a 5.5216 113a 8.9907 1.28
103a 5.5216 116a 9.3252 1.05
104a 5.8766 117a 9.4706 14.86
104a 5.8766 118a 9.5362 74.47

76 singlet∆E (eV): 3.14Osc. strength : 5.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.4196 110a 8.5930 1.36
100a 4.9216 110a 8.5930 89.16
102a 5.4717 112a 8.8903 1.24

77 singlet∆E (eV): 3.14Osc. strength : 6.56E-06

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 4.9216 110a 8.5930 2.34
101a 5.4596 111a 8.8640 1.2
101a 5.4596 112a 8.8903 15.67
101a 5.4596 113a 8.9907 4.86
102a 5.4717 111a 8.8640 5.21
102a 5.4717 112a 8.8903 52.09
102a 5.4717 113a 8.9907 15.94

78 singlet∆E (eV): 3.17Osc. strength : 6.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 4.8529 110a 8.5930 3.27
103a 5.5216 114a 9.2247 58.93
103a 5.5216 115a 9.3067 22.34
103a 5.5216 117a 9.4706 5.86

79 singlet∆E (eV): 3.18Osc. strength : 1.80E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 4.8529 110a 8.5930 14.01
101a 5.4596 111a 8.8640 3.88
101a 5.4596 112a 8.8903 12.04
101a 5.4596 113a 8.9907 47.03
102a 5.4717 111a 8.8640 1.25
102a 5.4717 112a 8.8903 3.46
102a 5.4717 113a 8.9907 13.43

80 singlet∆E (eV): 3.18Osc. strength : 2.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1121 107a 7.4464 1.1
94a 4.1121 108a 7.7469 27.82
95a 4.2745 108a 7.7469 1.21
99a 4.8529 110a 8.5930 50.16
101a 5.4596 112a 8.8903 1.5
101a 5.4596 113a 8.9907 6.52
102a 5.4717 113a 8.9907 1.61
103a 5.5216 114a 9.2247 1.94
103a 5.5216 115a 9.3067 1.01

81 singlet∆E (eV): 3.18Osc. strength : 8.91E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1121 107a 7.4464 2.36
94a 4.1121 108a 7.7469 60.07
95a 4.2745 108a 7.7469 2.89
99a 4.8529 110a 8.5930 25.65
101a 5.4596 113a 8.9907 2.22

82 singlet∆E (eV): 3.24Osc. strength : 4.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 4.5633 109a 8.4293 3.08
103a 5.5216 114a 9.2247 18.02
103a 5.5216 115a 9.3067 45.07
103a 5.5216 118a 9.5362 1.17
104a 5.8766 117a 9.4706 2.05
104a 5.8766 119a 9.6915 22.67

83 singlet∆E (eV): 3.24Osc. strength : 8.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 3.3000 106a 7.0533 3.27
103a 5.5216 114a 9.2247 4.03
103a 5.5216 115a 9.3067 19.71
103a 5.5216 117a 9.4706 2.53
104a 5.8766 119a 9.6915 64.81

84 singlet∆E (eV): 3.25Osc. strength : 1.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 2.9226 106a 7.0533 6.89
92a 3.3000 106a 7.0533 83.41
98a 4.5633 109a 8.4293 2.9
103a 5.5216 115a 9.3067 1.44
104a 5.8766 119a 9.6915 1.22

85 singlet∆E (eV): 3.25Osc. strength : 2.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 3.3000 106a 7.0533 3.73
95a 4.2745 109a 8.4293 5.16
96a 4.4196 109a 8.4293 2.77
97a 4.4561 109a 8.4293 16.11
98a 4.5633 109a 8.4293 59.86
103a 5.5216 114a 9.2247 1.64
103a 5.5216 116a 9.3252 1.21
104a 5.8766 119a 9.6915 3.87

86 singlet∆E (eV): 3.30Osc. strength : 3.03E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.4596 114a 9.2247 49.26
101a 5.4596 117a 9.4706 3.09
102a 5.4717 114a 9.2247 39.48
102a 5.4717 115a 9.3067 1.38

87 singlet∆E (eV): 3.31Osc. strength : 2.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.0196 108a 7.7469 1.61
97a 4.4561 109a 8.4293 1.09
102a 5.4717 114a 9.2247 2.06
103a 5.5216 116a 9.3252 79.84
104a 5.8766 120a 9.8742 2.9
104a 5.8766 123a 10.1371 1.02

88 singlet∆E (eV): 3.32Osc. strength : 1.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.4596 114a 9.2247 36.03
101a 5.4596 115a 9.3067 1.18
102a 5.4717 113a 8.9907 1.32
102a 5.4717 114a 9.2247 38.3
102a 5.4717 115a 9.3067 4.33
102a 5.4717 116a 9.3252 1.03
102a 5.4717 117a 9.4706 8.62
103a 5.5216 116a 9.3252 2.61

89 singlet∆E (eV): 3.32Osc. strength : 3.33E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.0196 107a 7.4464 1.14
93a 4.0196 108a 7.7469 93.3
94a 4.1121 108a 7.7469 1.1
103a 5.5216 116a 9.3252 1.68

90 singlet∆E (eV): 3.34Osc. strength : 8.87E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.4596 115a 9.3067 6.76
101a 5.4596 116a 9.3252 5.33
101a 5.4596 117a 9.4706 1.21
102a 5.4717 113a 8.9907 1.37
102a 5.4717 115a 9.3067 50.69
102a 5.4717 116a 9.3252 27.84
102a 5.4717 117a 9.4706 1.4

91 singlet∆E (eV): 3.36Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 4.5633 110a 8.5930 1.92
99a 4.8529 112a 8.8903 8.41
100a 4.9216 111a 8.8640 9.26
100a 4.9216 112a 8.8903 14.78
100a 4.9216 113a 8.9907 2.78
102a 5.4717 115a 9.3067 1.94
102a 5.4717 116a 9.3252 2.31
103a 5.5216 112a 8.8903 2.14
103a 5.5216 114a 9.2247 2.03
103a 5.5216 117a 9.4706 39.86

92 singlet∆E (eV): 3.36Osc. strength : 4.06E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.4596 114a 9.2247 1.46
101a 5.4596 115a 9.3067 2.51
101a 5.4596 116a 9.3252 7.57
102a 5.4717 114a 9.2247 6.2
102a 5.4717 115a 9.3067 27.7
102a 5.4717 116a 9.3252 41.26
103a 5.5216 117a 9.4706 4.17

93 singlet∆E (eV): 3.38Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.4196 110a 8.5930 10.41
97a 4.4561 110a 8.5930 4.44
98a 4.5633 110a 8.5930 33.2
99a 4.8529 112a 8.8903 2.55
100a 4.9216 111a 8.8640 1.34
100a 4.9216 112a 8.8903 11.25
103a 5.5216 114a 9.2247 2.41
103a 5.5216 117a 9.4706 16.79
103a 5.5216 118a 9.5362 6.78
104a 5.8766 121a 9.9407 1.38

94 singlet∆E (eV): 3.39Osc. strength : 1.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 4.5633 110a 8.5930 1.98
100a 4.9216 112a 8.8903 2.07
101a 5.4596 115a 9.3067 57.6
101a 5.4596 116a 9.3252 6.98
101a 5.4596 117a 9.4706 10.92
101a 5.4596 118a 9.5362 1.03
102a 5.4717 115a 9.3067 5.44
102a 5.4717 116a 9.3252 2.36
102a 5.4717 117a 9.4706 3.62

95 singlet∆E (eV): 3.39Osc. strength : 9.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.4196 110a 8.5930 3.67
97a 4.4561 110a 8.5930 1.98
98a 4.5633 110a 8.5930 15.69
99a 4.8529 110a 8.5930 1.97
99a 4.8529 111a 8.8640 17.08
99a 4.8529 113a 8.9907 1.77
100a 4.9216 112a 8.8903 29.31
101a 5.4596 115a 9.3067 5.79
103a 5.5216 111a 8.8640 1.16
103a 5.5216 113a 8.9907 1.7

96 singlet∆E (eV): 3.39Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.4196 110a 8.5930 2.26
97a 4.4561 110a 8.5930 2.05
98a 4.5633 110a 8.5930 10.57
99a 4.8529 111a 8.8640 21.14
99a 4.8529 112a 8.8903 6.95
100a 4.9216 111a 8.8640 34.46
103a 5.5216 112a 8.8903 1.91
103a 5.5216 114a 9.2247 1.18
103a 5.5216 117a 9.4706 6.23
103a 5.5216 118a 9.5362 1.68

97 singlet∆E (eV): 3.41Osc. strength : 7.10E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.4596 114a 9.2247 3.45
101a 5.4596 115a 9.3067 18.3
101a 5.4596 116a 9.3252 49.96
101a 5.4596 117a 9.4706 6.1
102a 5.4717 115a 9.3067 2.55
102a 5.4717 116a 9.3252 9.21
102a 5.4717 117a 9.4706 2.83

98 singlet∆E (eV): 3.43Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.2745 109a 8.4293 6.59
97a 4.4561 109a 8.4293 8.45
99a 4.8529 111a 8.8640 3.88
103a 5.5216 116a 9.3252 4.12
104a 5.8766 120a 9.8742 66.98

99 singlet∆E (eV): 3.43Osc. strength : 8.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.2745 109a 8.4293 35.59
97a 4.4561 109a 8.4293 35.73
98a 4.5633 109a 8.4293 1.5
100a 4.9216 112a 8.8903 1.93
103a 5.5216 118a 9.5362 3.98
104a 5.8766 120a 9.8742 13.23

100 singlet∆E (eV): 3.47Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.4196 110a 8.5930 1.26
97a 4.4561 109a 8.4293 1.38
99a 4.8529 111a 8.8640 1.75
100a 4.9216 111a 8.8640 2.56
100a 4.9216 113a 8.9907 2.52
103a 5.5216 117a 9.4706 1.58
103a 5.5216 118a 9.5362 7.01
103a 5.5216 119a 9.6915 1.79
104a 5.8766 121a 9.9407 68.36
104a 5.8766 122a 10.0138 1.28

101 singlet∆E (eV): 3.48Osc. strength : 3.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.2745 109a 8.4293 24.94
96a 4.4196 110a 8.5930 3.55
97a 4.4561 109a 8.4293 26.07
98a 4.5633 109a 8.4293 20.41
99a 4.8529 113a 8.9907 1.2
100a 4.9216 113a 8.9907 2.55
103a 5.5216 118a 9.5362 8.11
104a 5.8766 121a 9.9407 5.22

102 singlet∆E (eV): 3.49Osc. strength : 6.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.2745 109a 8.4293 7.72
96a 4.4196 110a 8.5930 18.77
97a 4.4561 110a 8.5930 6.92
98a 4.5633 110a 8.5930 3.49
100a 4.9216 111a 8.8640 2.22
100a 4.9216 112a 8.8903 1.18
103a 5.5216 117a 9.4706 6.87
103a 5.5216 118a 9.5362 33.29
104a 5.8766 121a 9.9407 9.16

103 singlet∆E (eV): 3.50Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.2745 109a 8.4293 4.4
96a 4.4196 109a 8.4293 3.2
96a 4.4196 110a 8.5930 38.89
97a 4.4561 109a 8.4293 1.94
97a 4.4561 110a 8.5930 11.13
98a 4.5633 109a 8.4293 2.74
98a 4.5633 110a 8.5930 4.24
103a 5.5216 117a 9.4706 2.26
103a 5.5216 118a 9.5362 21.03
104a 5.8766 120a 9.8742 1.96

104 singlet∆E (eV): 3.51Osc. strength : 2.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.2745 109a 8.4293 1.99
99a 4.8529 111a 8.8640 2.41
99a 4.8529 112a 8.8903 9.06
99a 4.8529 113a 8.9907 14.88
100a 4.9216 112a 8.8903 2.6
100a 4.9216 113a 8.9907 13.34
101a 5.4596 114a 9.2247 1.37
101a 5.4596 115a 9.3067 1.9
101a 5.4596 116a 9.3252 9.2
101a 5.4596 117a 9.4706 18.96

105 singlet∆E (eV): 3.51Osc. strength : 8.74E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.2745 109a 8.4293 4.09
99a 4.8529 111a 8.8640 2.6
99a 4.8529 112a 8.8903 6.74
99a 4.8529 113a 8.9907 13.55
100a 4.9216 112a 8.8903 2.25
100a 4.9216 113a 8.9907 10.77
101a 5.4596 114a 9.2247 1.21
101a 5.4596 115a 9.3067 1.7
101a 5.4596 116a 9.3252 11.41
101a 5.4596 117a 9.4706 22.34

106 singlet∆E (eV): 3.53Osc. strength : 1.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 2.1759 105a 6.2383 3.39
89a 2.6831 106a 7.0533 6.47
90a 2.9226 106a 7.0533 80.04
91a 3.0193 106a 7.0533 1.57
92a 3.3000 106a 7.0533 5.6

107 singlet∆E (eV): 3.54Osc. strength : 2.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.4196 109a 8.4293 5.75
96a 4.4196 111a 8.8640 1.13
98a 4.5633 111a 8.8640 1.29
99a 4.8529 111a 8.8640 27.98
99a 4.8529 112a 8.8903 2.75
99a 4.8529 113a 8.9907 2.7
100a 4.9216 110a 8.5930 1.04
100a 4.9216 111a 8.8640 24.88
100a 4.9216 112a 8.8903 4.39
100a 4.9216 113a 8.9907 6.43

108 singlet∆E (eV): 3.54Osc. strength : 3.37E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 4.8529 111a 8.8640 5.57
100a 4.9216 111a 8.8640 4.68
101a 5.4596 117a 9.4706 8.38
102a 5.4717 114a 9.2247 2.98
102a 5.4717 116a 9.3252 1.91
102a 5.4717 117a 9.4706 18
102a 5.4717 118a 9.5362 2.87
104a 5.8766 122a 10.0138 44.67

109 singlet∆E (eV): 3.55Osc. strength : 3.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.4596 114a 9.2247 1.06
101a 5.4596 117a 9.4706 11.16
102a 5.4717 114a 9.2247 4.54
102a 5.4717 116a 9.3252 2.5
102a 5.4717 117a 9.4706 29.91
102a 5.4717 118a 9.5362 5.41
104a 5.8766 122a 10.0138 39.08

110 singlet∆E (eV): 3.57Osc. strength : 3.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.2745 109a 8.4293 2.29
96a 4.4196 109a 8.4293 82.43
96a 4.4196 110a 8.5930 2.78
97a 4.4561 109a 8.4293 1.44
99a 4.8529 111a 8.8640 2.94
100a 4.9216 111a 8.8640 3.4

111 singlet∆E (eV): 3.58Osc. strength : 1.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 1.7511 105a 6.2383 1.23
87a 2.0321 105a 6.2383 5.55
88a 2.1759 105a 6.2383 82.09
90a 2.9226 106a 7.0533 3.39
102a 5.4717 118a 9.5362 3.09

112 singlet∆E (eV): 3.59Osc. strength : 6.04E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 2.1759 105a 6.2383 3.26
101a 5.4596 117a 9.4706 4.52
101a 5.4596 118a 9.5362 53.42
102a 5.4717 118a 9.5362 28.91

113 singlet∆E (eV): 3.62Osc. strength : 8.53E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.4596 117a 9.4706 1.06
101a 5.4596 118a 9.5362 33.86
102a 5.4717 117a 9.4706 5.73
102a 5.4717 118a 9.5362 50.69
102a 5.4717 119a 9.6915 1.28

114 singlet∆E (eV): 3.64Osc. strength : 8.86E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.4196 110a 8.5930 2.85
97a 4.4561 110a 8.5930 20.62
97a 4.4561 112a 8.8903 1.47
98a 4.5633 110a 8.5930 6.07
98a 4.5633 112a 8.8903 2.87
99a 4.8529 112a 8.8903 29.97
100a 4.9216 111a 8.8640 1.62
100a 4.9216 112a 8.8903 1.49
100a 4.9216 113a 8.9907 19.13
104a 5.8766 123a 10.1371 2.72

115 singlet∆E (eV): 3.64Osc. strength : 6.36E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 3.0193 106a 7.0533 7.54
92a 3.3000 107a 7.4464 12.1
96a 4.4196 110a 8.5930 3.83
97a 4.4561 110a 8.5930 24.78
98a 4.5633 110a 8.5930 9.97
98a 4.5633 111a 8.8640 4
98a 4.5633 112a 8.8903 1.67
99a 4.8529 112a 8.8903 10.04
99a 4.8529 113a 8.9907 2.21
100a 4.9216 113a 8.9907 15.91

116 singlet∆E (eV): 3.64Osc. strength : 4.39E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 2.9226 107a 7.4464 1.55
91a 3.0193 106a 7.0533 31.6
92a 3.3000 107a 7.4464 41.45
96a 4.4196 110a 8.5930 1.21
97a 4.4561 110a 8.5930 10.3
98a 4.5633 110a 8.5930 3.07
98a 4.5633 111a 8.8640 1
99a 4.8529 112a 8.8903 1.76
100a 4.9216 113a 8.9907 2.3
104a 5.8766 123a 10.1371 1.32

117 singlet∆E (eV): 3.66Osc. strength : 3.19E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 3.0193 106a 7.0533 4.9
97a 4.4561 110a 8.5930 5.8
98a 4.5633 110a 8.5930 1.24
98a 4.5633 112a 8.8903 1.43
99a 4.8529 111a 8.8640 2.94
99a 4.8529 112a 8.8903 1.63
99a 4.8529 113a 8.9907 31.01
100a 4.9216 112a 8.8903 7.15
100a 4.9216 113a 8.9907 6.92
100a 4.9216 115a 9.3067 2

118 singlet∆E (eV): 3.66Osc. strength : 2.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 3.0193 106a 7.0533 13.76
92a 3.3000 107a 7.4464 4.48
97a 4.4561 111a 8.8640 1.02
98a 4.5633 112a 8.8903 2.36
99a 4.8529 111a 8.8640 1.73
99a 4.8529 112a 8.8903 5.14
99a 4.8529 113a 8.9907 16.18
100a 4.9216 112a 8.8903 5.07
103a 5.5216 119a 9.6915 1.76
104a 5.8766 123a 10.1371 36.55

119 singlet∆E (eV): 3.67Osc. strength : 2.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 2.9226 107a 7.4464 1.91
91a 3.0193 106a 7.0533 39.18
92a 3.3000 107a 7.4464 32.97
103a 5.5216 119a 9.6915 1.5
104a 5.8766 123a 10.1371 17.71

120 singlet∆E (eV): 3.69Osc. strength : 9.10E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 3.3000 107a 7.4464 1.43
93a 4.0196 109a 8.4293 2.19
94a 4.1121 109a 8.4293 87.1
103a 5.5216 119a 9.6915 1.55

121 singlet∆E (eV): 3.71Osc. strength : 2.10E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 4.4561 110a 8.5930 1.33
97a 4.4561 111a 8.8640 9.93
97a 4.4561 112a 8.8903 10
98a 4.5633 111a 8.8640 38.44
99a 4.8529 113a 8.9907 1.01
100a 4.9216 111a 8.8640 1.4
100a 4.9216 114a 9.2247 1.02
103a 5.5216 119a 9.6915 18.27
104a 5.8766 123a 10.1371 3.77

122 singlet∆E (eV): 3.71Osc. strength : 1.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1121 109a 8.4293 1.2
97a 4.4561 111a 8.8640 2.88
97a 4.4561 112a 8.8903 4.26
98a 4.5633 111a 8.8640 12.17
100a 4.9216 113a 8.9907 1.65
103a 5.5216 119a 9.6915 57.11
103a 5.5216 120a 9.8742 1.17
104a 5.8766 123a 10.1371 1.31
104a 5.8766 124a 10.2364 1.66
104a 5.8766 125a 10.3367 1.92

123 singlet∆E (eV): 3.72Osc. strength : 2.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 2.0321 105a 6.2383 1.15
95a 4.2745 112a 8.8903 1.16
96a 4.4196 112a 8.8903 2.13
97a 4.4561 110a 8.5930 2.51
97a 4.4561 111a 8.8640 11.85
97a 4.4561 112a 8.8903 14.86
97a 4.4561 113a 8.9907 4.11
98a 4.5633 112a 8.8903 43.37
98a 4.5633 113a 8.9907 1.6
99a 4.8529 112a 8.8903 1.89

124 singlet∆E (eV): 3.75Osc. strength : 2.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 2.0321 105a 6.2383 1.17
97a 4.4561 111a 8.8640 1.65
98a 4.5633 112a 8.8903 1.32
99a 4.8529 114a 9.2247 12.8
99a 4.8529 115a 9.3067 6.18
100a 4.9216 114a 9.2247 49.04
100a 4.9216 115a 9.3067 17.44

125 singlet∆E (eV): 3.76Osc. strength : 2.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 2.0321 105a 6.2383 7.31
98a 4.5633 111a 8.8640 1.5
100a 4.9216 115a 9.3067 2.56
103a 5.5216 120a 9.8742 9.67
103a 5.5216 121a 9.9407 1.2
103a 5.5216 126a 10.3842 1.76
104a 5.8766 124a 10.2364 54.25
104a 5.8766 125a 10.3367 4.95

126 singlet∆E (eV): 3.76Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 1.7511 105a 6.2383 1.2
87a 2.0321 105a 6.2383 66.98
88a 2.1759 105a 6.2383 5.54
103a 5.5216 119a 9.6915 1.41
104a 5.8766 124a 10.2364 8.67
104a 5.8766 127a 10.4437 1.95

127 singlet∆E (eV): 3.78Osc. strength : 1.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 2.0321 105a 6.2383 2.39
101a 5.4596 119a 9.6915 10.06
101a 5.4596 120a 9.8742 1.55
102a 5.4717 117a 9.4706 2.01
102a 5.4717 119a 9.6915 28.56
102a 5.4717 120a 9.8742 8.11
102a 5.4717 121a 9.9407 1.65
102a 5.4717 124a 10.2364 3.3
102a 5.4717 125a 10.3367 1.45
102a 5.4717 126a 10.3842 2.32

128 singlet∆E (eV): 3.79Osc. strength : 4.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 2.0321 105a 6.2383 5.4
100a 4.9216 114a 9.2247 1.72
101a 5.4596 117a 9.4706 2.16
101a 5.4596 119a 9.6915 5.66
101a 5.4596 128a 10.5374 2.55
101a 5.4596 130a 10.6937 1.14
102a 5.4717 119a 9.6915 24.48
102a 5.4717 120a 9.8742 2.32
103a 5.5216 120a 9.8742 10.94
103a 5.5216 121a 9.9407 5.57

129 singlet∆E (eV): 3.81Osc. strength : 8.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 4.5633 113a 8.9907 2.1
99a 4.8529 116a 9.3252 1.02
100a 4.9216 114a 9.2247 2.35
100a 4.9216 115a 9.3067 2.23
100a 4.9216 116a 9.3252 1.89
101a 5.4596 117a 9.4706 1.26
101a 5.4596 119a 9.6915 43.85
101a 5.4596 120a 9.8742 2.05
101a 5.4596 127a 10.4437 2.75
101a 5.4596 128a 10.5374 2.03

130 singlet∆E (eV): 3.81Osc. strength : 4.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 4.8529 114a 9.2247 7.92
99a 4.8529 115a 9.3067 4.81
99a 4.8529 117a 9.4706 7.61
100a 4.9216 114a 9.2247 18.71
100a 4.9216 115a 9.3067 10.06
100a 4.9216 116a 9.3252 9.52
100a 4.9216 118a 9.5362 1.17
101a 5.4596 119a 9.6915 3.52
102a 5.4717 119a 9.6915 1.78
103a 5.5216 120a 9.8742 5.97

131 singlet∆E (eV): 3.82Osc. strength : 1.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.4196 111a 8.8640 7.39
97a 4.4561 112a 8.8903 1.34
98a 4.5633 111a 8.8640 3.94
98a 4.5633 113a 8.9907 5.8
99a 4.8529 114a 9.2247 39.6
99a 4.8529 117a 9.4706 1.51
100a 4.9216 114a 9.2247 1.61
100a 4.9216 115a 9.3067 15.22
100a 4.9216 116a 9.3252 1.72
100a 4.9216 117a 9.4706 5.88

132 singlet∆E (eV): 3.83Osc. strength : 7.21E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 2.6831 106a 7.0533 76.14
90a 2.9226 106a 7.0533 4.4
90a 2.9226 107a 7.4464 1
92a 3.3000 106a 7.0533 1.61
92a 3.3000 108a 7.7469 1.13
99a 4.8529 116a 9.3252 3.05
100a 4.9216 114a 9.2247 1.33
100a 4.9216 115a 9.3067 1.17
100a 4.9216 116a 9.3252 1.27
104a 5.8766 126a 10.3842 1.22

133 singlet∆E (eV): 3.83Osc. strength : 2.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 2.6831 106a 7.0533 10.59
99a 4.8529 112a 8.8903 1.05
99a 4.8529 114a 9.2247 3.39
99a 4.8529 115a 9.3067 3.03
99a 4.8529 116a 9.3252 22.34
100a 4.9216 114a 9.2247 7.7
100a 4.9216 115a 9.3067 4.87
100a 4.9216 116a 9.3252 18.9
100a 4.9216 117a 9.4706 1.41
102a 5.4717 119a 9.6915 2.37

134 singlet∆E (eV): 3.84Osc. strength : 4.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.4196 111a 8.8640 5.71
97a 4.4561 112a 8.8903 1.98
97a 4.4561 113a 8.9907 1.45
98a 4.5633 111a 8.8640 4.28
98a 4.5633 113a 8.9907 8.48
99a 4.8529 114a 9.2247 2.8
99a 4.8529 116a 9.3252 1.47
100a 4.9216 116a 9.3252 1.73
100a 4.9216 117a 9.4706 4.74
101a 5.4596 119a 9.6915 1.54

135 singlet∆E (eV): 3.85Osc. strength : 2.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.2745 110a 8.5930 1.21
96a 4.4196 111a 8.8640 9.46
96a 4.4196 112a 8.8903 1.46
98a 4.5633 111a 8.8640 4.06
98a 4.5633 113a 8.9907 1.87
99a 4.8529 114a 9.2247 6.61
99a 4.8529 115a 9.3067 3.07
100a 4.9216 114a 9.2247 1.48
100a 4.9216 115a 9.3067 11.12
101a 5.4596 119a 9.6915 4.1

136 singlet∆E (eV): 3.85Osc. strength : 4.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.4196 111a 8.8640 2.29
98a 4.5633 113a 8.9907 1.59
99a 4.8529 115a 9.3067 22.93
99a 4.8529 116a 9.3252 1.21
99a 4.8529 117a 9.4706 2.82
100a 4.9216 115a 9.3067 7.6
100a 4.9216 116a 9.3252 12.4
100a 4.9216 117a 9.4706 6.42
101a 5.4596 119a 9.6915 1.37
101a 5.4596 120a 9.8742 1.95

137 singlet∆E (eV): 3.85Osc. strength : 8.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.4196 111a 8.8640 2.72
98a 4.5633 113a 8.9907 6.15
99a 4.8529 114a 9.2247 1.91
99a 4.8529 115a 9.3067 18.76
100a 4.9216 115a 9.3067 10.5
102a 5.4717 119a 9.6915 3.25
103a 5.5216 119a 9.6915 1.27
103a 5.5216 120a 9.8742 8.17
103a 5.5216 121a 9.9407 6.85
104a 5.8766 126a 10.3842 21.58

138 singlet∆E (eV): 3.86Osc. strength : 4.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.2745 110a 8.5930 6.08
97a 4.4561 112a 8.8903 1.41
98a 4.5633 112a 8.8903 1.35
98a 4.5633 113a 8.9907 6.64
99a 4.8529 115a 9.3067 1.11
99a 4.8529 116a 9.3252 3.09
99a 4.8529 117a 9.4706 1.37
100a 4.9216 116a 9.3252 3
100a 4.9216 117a 9.4706 6.68
101a 5.4596 121a 9.9407 6.33

139 singlet∆E (eV): 3.87Osc. strength : 2.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.0196 110a 8.5930 3.26
94a 4.1121 110a 8.5930 1.24
95a 4.2745 110a 8.5930 12.09
96a 4.4196 111a 8.8640 23.49
96a 4.4196 112a 8.8903 2.93
97a 4.4561 111a 8.8640 1.9
98a 4.5633 111a 8.8640 1.07
99a 4.8529 114a 9.2247 3.46
99a 4.8529 115a 9.3067 10.22
100a 4.9216 115a 9.3067 1.03

140 singlet∆E (eV): 3.87Osc. strength : 3.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1121 110a 8.5930 1.81
95a 4.2745 110a 8.5930 31.43
96a 4.4196 111a 8.8640 2.09
97a 4.4561 111a 8.8640 1.76
97a 4.4561 113a 8.9907 1.52
98a 4.5633 113a 8.9907 4.03
101a 5.4596 119a 9.6915 7.28
101a 5.4596 120a 9.8742 5.41
102a 5.4717 119a 9.6915 9.69
102a 5.4717 120a 9.8742 9.7

141 singlet∆E (eV): 3.87Osc. strength : 3.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.0196 109a 8.4293 2.21
93a 4.0196 110a 8.5930 1.32
95a 4.2745 110a 8.5930 34.06
96a 4.4196 111a 8.8640 1.43
98a 4.5633 113a 8.9907 1.27
99a 4.8529 114a 9.2247 5.06
99a 4.8529 115a 9.3067 13.6
99a 4.8529 117a 9.4706 1.86
100a 4.9216 116a 9.3252 3.17
100a 4.9216 117a 9.4706 2.31

142 singlet∆E (eV): 3.88Osc. strength : 3.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.0196 109a 8.4293 4.39
95a 4.2745 110a 8.5930 6.49
96a 4.4196 111a 8.8640 3.56
97a 4.4561 111a 8.8640 1.89
97a 4.4561 112a 8.8903 2.81
97a 4.4561 113a 8.9907 4.16
98a 4.5633 112a 8.8903 2.72
98a 4.5633 113a 8.9907 15.27
99a 4.8529 114a 9.2247 1.44
99a 4.8529 115a 9.3067 3.28

143 singlet∆E (eV): 3.90Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.0196 109a 8.4293 6.74
99a 4.8529 116a 9.3252 22.12
100a 4.9216 114a 9.2247 1.54
100a 4.9216 115a 9.3067 1.51
100a 4.9216 116a 9.3252 1.57
103a 5.5216 120a 9.8742 7.95
103a 5.5216 121a 9.9407 9.32
103a 5.5216 123a 10.1371 1.54
104a 5.8766 124a 10.2364 2.71
104a 5.8766 125a 10.3367 1.05

144 singlet∆E (eV): 3.91Osc. strength : 3.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.0196 109a 8.4293 3.18
99a 4.8529 115a 9.3067 1.86
99a 4.8529 116a 9.3252 3.34
100a 4.9216 116a 9.3252 1.4
100a 4.9216 117a 9.4706 1.55
103a 5.5216 120a 9.8742 6.96
103a 5.5216 121a 9.9407 3.73
103a 5.5216 128a 10.5374 2.22
104a 5.8766 124a 10.2364 2.91
104a 5.8766 125a 10.3367 47.18

145 singlet∆E (eV): 3.91Osc. strength : 6.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.0196 109a 8.4293 72.38
94a 4.1121 109a 8.4293 1.72
96a 4.4196 111a 8.8640 1.59
96a 4.4196 112a 8.8903 2.07
98a 4.5633 113a 8.9907 2.18
99a 4.8529 116a 9.3252 3.44
100a 4.9216 117a 9.4706 1.29
103a 5.5216 121a 9.9407 2.07
104a 5.8766 125a 10.3367 2.06
104a 5.8766 126a 10.3842 1.16

146 singlet∆E (eV): 3.93Osc. strength : 7.71E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.0196 110a 8.5930 54.41
93a 4.0196 111a 8.8640 2.77
94a 4.1121 110a 8.5930 23.53
96a 4.4196 111a 8.8640 5.22
96a 4.4196 113a 8.9907 1.31
97a 4.4561 111a 8.8640 3.11

147 singlet∆E (eV): 3.95Osc. strength : 1.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 2.6831 106a 7.0533 1.91
89a 2.6831 107a 7.4464 2.57
90a 2.9226 107a 7.4464 70.21
91a 3.0193 107a 7.4464 3.03
92a 3.3000 107a 7.4464 2.75
92a 3.3000 108a 7.7469 12.35
94a 4.1121 110a 8.5930 1.25

148 singlet∆E (eV): 3.96Osc. strength : 4.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 2.6831 107a 7.4464 1.64
90a 2.9226 107a 7.4464 13.53
90a 2.9226 108a 7.7469 2.07
91a 3.0193 107a 7.4464 3.03
92a 3.3000 108a 7.7469 71.69

149 singlet∆E (eV): 3.97Osc. strength : 2.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 1.7511 105a 6.2383 1.74
90a 2.9226 107a 7.4464 1.24
94a 4.1121 110a 8.5930 3.75
96a 4.4196 112a 8.8903 3.8
96a 4.4196 113a 8.9907 4.78
97a 4.4561 111a 8.8640 3
97a 4.4561 113a 8.9907 2.97
98a 4.5633 113a 8.9907 1.31
99a 4.8529 116a 9.3252 4.34
99a 4.8529 117a 9.4706 2.2

150 singlet∆E (eV): 3.97Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 1.7511 105a 6.2383 1.27
92a 3.3000 108a 7.7469 2.31
93a 4.0196 110a 8.5930 1.93
94a 4.1121 110a 8.5930 4.66
99a 4.8529 117a 9.4706 1.49
100a 4.9216 116a 9.3252 1.12
100a 4.9216 118a 9.5362 1.4
102a 5.4717 120a 9.8742 2.25
102a 5.4717 123a 10.1371 1.22
103a 5.5216 120a 9.8742 6.14

151 singlet∆E (eV): 3.97Osc. strength : 2.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 1.7511 105a 6.2383 2.31
90a 2.9226 107a 7.4464 1.6
93a 4.0196 110a 8.5930 6.89
94a 4.1121 110a 8.5930 18.15
95a 4.2745 110a 8.5930 2.18
95a 4.2745 111a 8.8640 1.72
96a 4.4196 111a 8.8640 9.19
96a 4.4196 112a 8.8903 1.1
96a 4.4196 113a 8.9907 7.53
97a 4.4561 111a 8.8640 20.46

152 singlet∆E (eV): 3.98Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 1.7511 105a 6.2383 2.98
93a 4.0196 110a 8.5930 8.96
94a 4.1121 110a 8.5930 27.85
96a 4.4196 111a 8.8640 1.42
96a 4.4196 112a 8.8903 2.75
96a 4.4196 113a 8.9907 5.43
97a 4.4561 111a 8.8640 5.09
98a 4.5633 111a 8.8640 1.61
99a 4.8529 117a 9.4706 1.46
100a 4.9216 116a 9.3252 1.47

153 singlet∆E (eV): 3.99Osc. strength : 4.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.0196 109a 8.4293 1.2
93a 4.0196 110a 8.5930 6.81
94a 4.1121 110a 8.5930 3.45
96a 4.4196 112a 8.8903 9.59
96a 4.4196 113a 8.9907 12.13
97a 4.4561 111a 8.8640 11.71
97a 4.4561 113a 8.9907 12.27
98a 4.5633 111a 8.8640 1.95
98a 4.5633 113a 8.9907 4.22
101a 5.4596 120a 9.8742 1.69

154 singlet∆E (eV): 3.99Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1121 110a 8.5930 2.5
96a 4.4196 111a 8.8640 3.23
96a 4.4196 112a 8.8903 7.74
96a 4.4196 113a 8.9907 12.57
99a 4.8529 116a 9.3252 4.27
99a 4.8529 117a 9.4706 6.17
99a 4.8529 118a 9.5362 1.85
100a 4.9216 116a 9.3252 3.39
100a 4.9216 117a 9.4706 14.5
100a 4.9216 118a 9.5362 7.3

155 singlet∆E (eV): 4.00Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 1.7511 105a 6.2383 2.83
94a 4.1121 110a 8.5930 2.2
95a 4.2745 111a 8.8640 1.46
95a 4.2745 112a 8.8903 5.84
97a 4.4561 112a 8.8903 2
98a 4.5633 113a 8.9907 1.8
99a 4.8529 116a 9.3252 1.52
100a 4.9216 116a 9.3252 2.91
100a 4.9216 117a 9.4706 2.17
101a 5.4596 120a 9.8742 2.36

156 singlet∆E (eV): 4.01Osc. strength : 4.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1121 110a 8.5930 1.19
95a 4.2745 111a 8.8640 8.65
95a 4.2745 112a 8.8903 29.56
95a 4.2745 113a 8.9907 1.21
97a 4.4561 111a 8.8640 1.6
97a 4.4561 112a 8.8903 11.01
97a 4.4561 113a 8.9907 5.06
98a 4.5633 111a 8.8640 1.25
98a 4.5633 112a 8.8903 12.48
98a 4.5633 113a 8.9907 5.7

157 singlet∆E (eV): 4.02Osc. strength : 8.51E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 1.7511 105a 6.2383 59.56
87a 2.0321 105a 6.2383 2.08
101a 5.4596 120a 9.8742 7.85
101a 5.4596 127a 10.4437 1.29
101a 5.4596 128a 10.5374 2.44
101a 5.4596 130a 10.6937 2.03
102a 5.4717 120a 9.8742 4.11
103a 5.5216 122a 10.0138 6.41

158 singlet∆E (eV): 4.02Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 1.7511 105a 6.2383 17.73
101a 5.4596 119a 9.6915 1.93
101a 5.4596 120a 9.8742 16.92
101a 5.4596 121a 9.9407 2.33
101a 5.4596 127a 10.4437 2.55
101a 5.4596 128a 10.5374 2.26
101a 5.4596 129a 10.6296 1.98
101a 5.4596 130a 10.6937 1.6
102a 5.4717 121a 9.9407 2.19
102a 5.4717 128a 10.5374 1.35

159 singlet∆E (eV): 4.03Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 3.0193 107a 7.4464 4.33
100a 4.9216 118a 9.5362 1.25
101a 5.4596 119a 9.6915 1.46
101a 5.4596 120a 9.8742 8.35
101a 5.4596 123a 10.1371 1.58
101a 5.4596 124a 10.2364 1.93
101a 5.4596 129a 10.6296 1.43
102a 5.4717 120a 9.8742 3.92
102a 5.4717 121a 9.9407 13.58
102a 5.4717 122a 10.0138 2.07

160 singlet∆E (eV): 4.04Osc. strength : 1.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 3.0193 107a 7.4464 84.74
92a 3.3000 108a 7.7469 4.81

161 singlet∆E (eV): 4.04Osc. strength : 3.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 1.7511 105a 6.2383 2.12
99a 4.8529 117a 9.4706 2.86
100a 4.9216 118a 9.5362 2.25
101a 5.4596 119a 9.6915 1.57
101a 5.4596 121a 9.9407 46.57
101a 5.4596 123a 10.1371 6.94
101a 5.4596 124a 10.2364 3.93
101a 5.4596 126a 10.3842 2.51
102a 5.4717 119a 9.6915 1.13
102a 5.4717 120a 9.8742 3.7

162 singlet∆E (eV): 4.04Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 4.4561 112a 8.8903 1.83
98a 4.5633 114a 9.2247 1.35
98a 4.5633 115a 9.3067 1.16
99a 4.8529 114a 9.2247 3.62
99a 4.8529 116a 9.3252 4.45
99a 4.8529 117a 9.4706 20.2
99a 4.8529 118a 9.5362 13.87
100a 4.9216 117a 9.4706 9.39
100a 4.9216 118a 9.5362 2.73
101a 5.4596 120a 9.8742 1.16

163 singlet∆E (eV): 4.05Osc. strength : 3.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 4.8529 114a 9.2247 2.58
99a 4.8529 117a 9.4706 18.21
99a 4.8529 118a 9.5362 2.17
100a 4.9216 114a 9.2247 1.83
100a 4.9216 116a 9.3252 6.57
100a 4.9216 117a 9.4706 3.43
100a 4.9216 118a 9.5362 26.78
101a 5.4596 121a 9.9407 3.38
103a 5.5216 122a 10.0138 2.09
103a 5.5216 125a 10.3367 2.01

164 singlet∆E (eV): 4.07Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.2745 111a 8.8640 3.1
95a 4.2745 112a 8.8903 5.04
96a 4.4196 112a 8.8903 11.66
97a 4.4561 112a 8.8903 5.34
98a 4.5633 111a 8.8640 1.71
98a 4.5633 112a 8.8903 1.52
98a 4.5633 113a 8.9907 3.3
99a 4.8529 116a 9.3252 2.27
99a 4.8529 118a 9.5362 3.28
100a 4.9216 116a 9.3252 2.44

165 singlet∆E (eV): 4.08Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.2745 111a 8.8640 5.06
95a 4.2745 112a 8.8903 12.55
96a 4.4196 112a 8.8903 5.86
97a 4.4561 112a 8.8903 16.9
98a 4.5633 111a 8.8640 3.48
98a 4.5633 113a 8.9907 7.39
99a 4.8529 116a 9.3252 2.23
99a 4.8529 118a 9.5362 1.81
100a 4.9216 116a 9.3252 3.39
100a 4.9216 117a 9.4706 5.15

166 singlet∆E (eV): 4.09Osc. strength : 2.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.4196 112a 8.8903 5.43
96a 4.4196 113a 8.9907 1.49
97a 4.4561 111a 8.8640 1.44
97a 4.4561 113a 8.9907 8.52
98a 4.5633 113a 8.9907 2.87
98a 4.5633 114a 9.2247 1.61
99a 4.8529 117a 9.4706 2.26
99a 4.8529 118a 9.5362 4.34
100a 4.9216 118a 9.5362 4.26
101a 5.4596 120a 9.8742 3.53

167 singlet∆E (eV): 4.09Osc. strength : 5.85E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.4196 112a 8.8903 2.59
96a 4.4196 113a 8.9907 6.46
96a 4.4196 114a 9.2247 2.28
96a 4.4196 115a 9.3067 4.43
97a 4.4561 112a 8.8903 1.32
98a 4.5633 114a 9.2247 25.84
98a 4.5633 115a 9.3067 23.23
98a 4.5633 117a 9.4706 2.04
101a 5.4596 120a 9.8742 1.49
101a 5.4596 121a 9.9407 1.75

168 singlet∆E (eV): 4.09Osc. strength : 1.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.0196 112a 8.8903 1.99
94a 4.1121 112a 8.8903 1.26
95a 4.2745 111a 8.8640 3.94
95a 4.2745 112a 8.8903 6.08
96a 4.4196 111a 8.8640 2.13
96a 4.4196 112a 8.8903 21.11
96a 4.4196 113a 8.9907 8
97a 4.4561 112a 8.8903 7.5
97a 4.4561 113a 8.9907 7.76
98a 4.5633 112a 8.8903 2.06

169 singlet∆E (eV): 4.10Osc. strength : 2.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.4196 112a 8.8903 5.89
96a 4.4196 113a 8.9907 1.85
96a 4.4196 114a 9.2247 1.26
96a 4.4196 115a 9.3067 2.1
97a 4.4561 113a 8.9907 1.03
98a 4.5633 114a 9.2247 7.51
98a 4.5633 115a 9.3067 10.13
98a 4.5633 117a 9.4706 1.85
101a 5.4596 120a 9.8742 3.26
101a 5.4596 121a 9.9407 10.79

170 singlet∆E (eV): 4.10Osc. strength : 2.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.4196 113a 8.9907 3.13
97a 4.4561 113a 8.9907 1.6
98a 4.5633 115a 9.3067 1.36
101a 5.4596 121a 9.9407 1.1
101a 5.4596 122a 10.0138 8.12
101a 5.4596 124a 10.2364 1.75
102a 5.4717 121a 9.9407 1.55
102a 5.4717 122a 10.0138 49.22
102a 5.4717 124a 10.2364 7.93
102a 5.4717 125a 10.3367 1.31

171 singlet∆E (eV): 4.10Osc. strength : 1.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.2745 112a 8.8903 2.86
95a 4.2745 113a 8.9907 2.12
96a 4.4196 111a 8.8640 3.58
96a 4.4196 112a 8.8903 1.07
96a 4.4196 113a 8.9907 18.48
97a 4.4561 111a 8.8640 5.6
97a 4.4561 113a 8.9907 19.96
98a 4.5633 112a 8.8903 7.47
98a 4.5633 113a 8.9907 2.2
98a 4.5633 114a 9.2247 7.67

172 singlet∆E (eV): 4.12Osc. strength : 9.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.4196 113a 8.9907 1.1
98a 4.5633 114a 9.2247 1.78
99a 4.8529 118a 9.5362 1.2
101a 5.4596 122a 10.0138 2.92
103a 5.5216 123a 10.1371 10.77
103a 5.5216 128a 10.5374 3.09
104a 5.8766 127a 10.4437 8.17
104a 5.8766 128a 10.5374 5.72
104a 5.8766 129a 10.6296 35.63
104a 5.8766 130a 10.6937 9.27

173 singlet∆E (eV): 4.13Osc. strength : 5.33E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1121 111a 8.8640 9.36
95a 4.2745 111a 8.8640 33.5
95a 4.2745 112a 8.8903 5.7
95a 4.2745 113a 8.9907 15.07
96a 4.4196 113a 8.9907 1.84
97a 4.4561 113a 8.9907 1.6
99a 4.8529 116a 9.3252 1.11
99a 4.8529 117a 9.4706 1.97
99a 4.8529 118a 9.5362 6.11
100a 4.9216 118a 9.5362 4.08

174 singlet∆E (eV): 4.14Osc. strength : 3.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.2745 111a 8.8640 1.94
99a 4.8529 118a 9.5362 1.35
100a 4.9216 118a 9.5362 1.15
101a 5.4596 122a 10.0138 13.79
101a 5.4596 123a 10.1371 4.18
101a 5.4596 125a 10.3367 3.14
102a 5.4717 120a 9.8742 2.46
102a 5.4717 121a 9.9407 2.53
102a 5.4717 123a 10.1371 10.25
102a 5.4717 126a 10.3842 1.18

175 singlet∆E (eV): 4.15Osc. strength : 5.54E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1121 111a 8.8640 2.83
95a 4.2745 111a 8.8640 6.59
95a 4.2745 112a 8.8903 2.89
95a 4.2745 113a 8.9907 2.69
99a 4.8529 116a 9.3252 1.24
99a 4.8529 117a 9.4706 6.5
99a 4.8529 118a 9.5362 34.73
99a 4.8529 119a 9.6915 2.09
100a 4.9216 116a 9.3252 2.28
100a 4.9216 117a 9.4706 1.71

176 singlet∆E (eV): 4.15Osc. strength : 5.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1121 111a 8.8640 2.65
96a 4.4196 114a 9.2247 2.51
96a 4.4196 115a 9.3067 11.44
97a 4.4561 113a 8.9907 2.75
98a 4.5633 114a 9.2247 14.1
98a 4.5633 115a 9.3067 4.07
101a 5.4596 122a 10.0138 14.02
101a 5.4596 123a 10.1371 4.24
101a 5.4596 125a 10.3367 1.02
102a 5.4717 121a 9.9407 1.32

177 singlet∆E (eV): 4.16Osc. strength : 1.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.4196 114a 9.2247 6.2
96a 4.4196 115a 9.3067 19.2
97a 4.4561 113a 8.9907 1.66
98a 4.5633 114a 9.2247 17.37
98a 4.5633 115a 9.3067 3.22
99a 4.8529 118a 9.5362 1.11
101a 5.4596 122a 10.0138 13.47
102a 5.4717 122a 10.0138 2.63
103a 5.5216 123a 10.1371 2.47
103a 5.5216 125a 10.3367 4.86

178 singlet∆E (eV): 4.16Osc. strength : 8.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.2745 113a 8.9907 1.52
99a 4.8529 117a 9.4706 1.17
99a 4.8529 118a 9.5362 4.49
100a 4.9216 118a 9.5362 1.27
101a 5.4596 121a 9.9407 2.4
101a 5.4596 122a 10.0138 13.08
101a 5.4596 123a 10.1371 4.77
101a 5.4596 124a 10.2364 1.06
101a 5.4596 126a 10.3842 1.88
102a 5.4717 121a 9.9407 1.29

179 singlet∆E (eV): 4.17Osc. strength : 9.28E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.4196 113a 8.9907 1.14
96a 4.4196 114a 9.2247 25.42
96a 4.4196 115a 9.3067 7.35
96a 4.4196 117a 9.4706 7.08
97a 4.4561 113a 8.9907 3.13
97a 4.4561 115a 9.3067 2.87
98a 4.5633 114a 9.2247 2.63
98a 4.5633 115a 9.3067 37.09
98a 4.5633 118a 9.5362 1.52

180 singlet∆E (eV): 4.21Osc. strength : 7.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1121 111a 8.8640 35.15
94a 4.1121 113a 8.9907 3.39
95a 4.2745 111a 8.8640 1.84
95a 4.2745 113a 8.9907 6.27
97a 4.4561 114a 9.2247 3.36
97a 4.4561 116a 9.3252 1.46
98a 4.5633 116a 9.3252 18.48
102a 5.4717 123a 10.1371 1.58
103a 5.5216 123a 10.1371 1.48
103a 5.5216 124a 10.2364 9.27

181 singlet∆E (eV): 4.21Osc. strength : 2.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 2.6831 107a 7.4464 1.33
94a 4.1121 111a 8.8640 10.27
95a 4.2745 113a 8.9907 2.73
96a 4.4196 114a 9.2247 1.77
96a 4.4196 115a 9.3067 3.42
97a 4.4561 114a 9.2247 1.63
98a 4.5633 116a 9.3252 3.21
98a 4.5633 117a 9.4706 1.49
103a 5.5216 120a 9.8742 1.1
103a 5.5216 123a 10.1371 5.39

182 singlet∆E (eV): 4.22Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 2.6831 107a 7.4464 28.11
90a 2.9226 108a 7.7469 10.75
91a 3.0193 108a 7.7469 2.77
94a 4.1121 111a 8.8640 3.97
97a 4.4561 114a 9.2247 13.18
97a 4.4561 115a 9.3067 1.19
98a 4.5633 116a 9.3252 19.16
98a 4.5633 117a 9.4706 2.12
103a 5.5216 124a 10.2364 4.5

183 singlet∆E (eV): 4.23Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 2.6831 107a 7.4464 29.87
90a 2.9226 107a 7.4464 1.18
90a 2.9226 108a 7.7469 7.44
91a 3.0193 108a 7.7469 1.5
96a 4.4196 115a 9.3067 3.09
97a 4.4561 114a 9.2247 35.24
97a 4.4561 115a 9.3067 3.74
98a 4.5633 116a 9.3252 1.31
98a 4.5633 117a 9.4706 6.49
103a 5.5216 124a 10.2364 2.17

184 singlet∆E (eV): 4.23Osc. strength : 1.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 2.6831 107a 7.4464 5.42
93a 4.0196 111a 8.8640 1.38
94a 4.1121 111a 8.8640 8.04
94a 4.1121 112a 8.8903 2.51
95a 4.2745 113a 8.9907 3.68
96a 4.4196 114a 9.2247 5.66
96a 4.4196 115a 9.3067 9.93
96a 4.4196 117a 9.4706 1.28
96a 4.4196 118a 9.5362 1.26
97a 4.4561 114a 9.2247 1.23

185 singlet∆E (eV): 4.24Osc. strength : 7.93E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 2.6831 107a 7.4464 4.1
94a 4.1121 111a 8.8640 7.82
94a 4.1121 112a 8.8903 2.7
94a 4.1121 113a 8.9907 9.18
95a 4.2745 111a 8.8640 9.53
95a 4.2745 112a 8.8903 4.61
95a 4.2745 113a 8.9907 3.23
96a 4.4196 114a 9.2247 8.46
96a 4.4196 115a 9.3067 7.42
96a 4.4196 117a 9.4706 1.94

186 singlet∆E (eV): 4.25Osc. strength : 4.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.0196 113a 8.9907 1.99
94a 4.1121 112a 8.8903 11.25
94a 4.1121 113a 8.9907 10.14
94a 4.1121 116a 9.3252 1.01
95a 4.2745 111a 8.8640 4.48
95a 4.2745 112a 8.8903 5.24
95a 4.2745 113a 8.9907 20.72
96a 4.4196 114a 9.2247 10.46
96a 4.4196 115a 9.3067 10.36
96a 4.4196 117a 9.4706 2.55

187 singlet∆E (eV): 4.25Osc. strength : 5.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1121 113a 8.9907 1.25
97a 4.4561 115a 9.3067 6.11
97a 4.4561 116a 9.3252 2.75
98a 4.5633 116a 9.3252 2.88
98a 4.5633 117a 9.4706 6.88
100a 4.9216 119a 9.6915 2.27
101a 5.4596 120a 9.8742 1.2
101a 5.4596 122a 10.0138 2.47
101a 5.4596 123a 10.1371 1.99
101a 5.4596 124a 10.2364 1.25

188 singlet∆E (eV): 4.27Osc. strength : 3.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 2.1759 106a 7.0533 1.03
89a 2.6831 107a 7.4464 4.33
90a 2.9226 108a 7.7469 9.85
96a 4.4196 114a 9.2247 1.33
97a 4.4561 115a 9.3067 31.78
97a 4.4561 116a 9.3252 8.7
97a 4.4561 117a 9.4706 1.86
98a 4.5633 117a 9.4706 14.85
100a 4.9216 119a 9.6915 1.04
101a 5.4596 125a 10.3367 4.35

189 singlet∆E (eV): 4.28Osc. strength : 8.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 2.1759 106a 7.0533 6.08
89a 2.6831 107a 7.4464 16.77
90a 2.9226 108a 7.7469 47.07
91a 3.0193 108a 7.7469 1.39
92a 3.3000 108a 7.7469 2.27
97a 4.4561 115a 9.3067 9.89
98a 4.5633 117a 9.4706 1.91

190 singlet∆E (eV): 4.29Osc. strength : 7.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 4.9216 119a 9.6915 9.63
101a 5.4596 123a 10.1371 13.98
101a 5.4596 124a 10.2364 1.29
101a 5.4596 130a 10.6937 2.3
101a 5.4596 131a 10.7208 2.47
102a 5.4717 123a 10.1371 1.96
102a 5.4717 125a 10.3367 18.97
102a 5.4717 126a 10.3842 8.91
102a 5.4717 127a 10.4437 1.34
102a 5.4717 128a 10.5374 3.89

191 singlet∆E (eV): 4.30Osc. strength : 4.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 4.4561 115a 9.3067 1.02
99a 4.8529 119a 9.6915 3.18
100a 4.9216 119a 9.6915 23.5
101a 5.4596 123a 10.1371 2.54
101a 5.4596 124a 10.2364 1.37
101a 5.4596 125a 10.3367 1.43
101a 5.4596 126a 10.3842 3.45
102a 5.4717 123a 10.1371 3.13
103a 5.5216 124a 10.2364 1.6
103a 5.5216 125a 10.3367 1.69

192 singlet∆E (eV): 4.30Osc. strength : 6.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1121 112a 8.8903 3.45
94a 4.1121 113a 8.9907 2.04
95a 4.2745 111a 8.8640 2.82
95a 4.2745 112a 8.8903 1.96
95a 4.2745 113a 8.9907 7.86
96a 4.4196 116a 9.3252 1.6
97a 4.4561 114a 9.2247 2.29
97a 4.4561 115a 9.3067 6.2
97a 4.4561 116a 9.3252 4.39
99a 4.8529 119a 9.6915 2.12

193 singlet∆E (eV): 4.32Osc. strength : 3.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1121 112a 8.8903 10.73
94a 4.1121 113a 8.9907 10.83
95a 4.2745 111a 8.8640 2.42
95a 4.2745 113a 8.9907 7.71
97a 4.4561 114a 9.2247 5.41
97a 4.4561 115a 9.3067 18.36
97a 4.4561 116a 9.3252 20.41
98a 4.5633 115a 9.3067 1.23
98a 4.5633 117a 9.4706 8.56

194 singlet∆E (eV): 4.32Osc. strength : 2.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.0196 111a 8.8640 2.99
93a 4.0196 112a 8.8903 1.81
94a 4.1121 112a 8.8903 14.27
94a 4.1121 113a 8.9907 3.06
95a 4.2745 111a 8.8640 2.83
95a 4.2745 113a 8.9907 6.78
95a 4.2745 114a 9.2247 1.9
95a 4.2745 115a 9.3067 1.08
97a 4.4561 115a 9.3067 2.04
97a 4.4561 116a 9.3252 3.25

195 singlet∆E (eV): 4.32Osc. strength : 2.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.4196 116a 9.3252 1.33
97a 4.4561 116a 9.3252 1.97
100a 4.9216 119a 9.6915 9.69
101a 5.4596 122a 10.0138 1.32
101a 5.4596 123a 10.1371 1.25
101a 5.4596 126a 10.3842 1.13
102a 5.4717 123a 10.1371 2.97
102a 5.4717 124a 10.2364 18.71
102a 5.4717 125a 10.3367 4.11
102a 5.4717 129a 10.6296 1.16

196 singlet∆E (eV): 4.33Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 2.1759 106a 7.0533 3.71
91a 3.0193 108a 7.7469 2.05
99a 4.8529 119a 9.6915 3.45
100a 4.9216 120a 9.8742 1.27
101a 5.4596 122a 10.0138 2.63
101a 5.4596 123a 10.1371 1.32
101a 5.4596 124a 10.2364 1.24
101a 5.4596 125a 10.3367 1.72
101a 5.4596 130a 10.6937 1.52
101a 5.4596 131a 10.7208 1.05

197 singlet∆E (eV): 4.33Osc. strength : 6.60E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 1.7511 106a 7.0533 3.07
87a 2.0321 106a 7.0533 8.99
88a 2.1759 106a 7.0533 58.97
89a 2.6831 107a 7.4464 1.43
90a 2.9226 108a 7.7469 5.29
91a 3.0193 108a 7.7469 11.06
102a 5.4717 124a 10.2364 2.15
104a 5.8766 132a 10.8087 1.03

198 singlet∆E (eV): 4.34Osc. strength : 2.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 3.0193 108a 7.7469 1.39
93a 4.0196 111a 8.8640 3.33
93a 4.0196 112a 8.8903 11.53
94a 4.1121 112a 8.8903 1.08
94a 4.1121 113a 8.9907 1.79
96a 4.4196 116a 9.3252 9.33
96a 4.4196 117a 9.4706 1.36
101a 5.4596 122a 10.0138 2.25
101a 5.4596 123a 10.1371 5.21
101a 5.4596 125a 10.3367 3.92

199 singlet∆E (eV): 4.34Osc. strength : 2.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 2.1759 106a 7.0533 6.96
90a 2.9226 108a 7.7469 8.37
91a 3.0193 108a 7.7469 69.73
92a 3.3000 108a 7.7469 1.39
93a 4.0196 111a 8.8640 3.64
93a 4.0196 112a 8.8903 1.5

200 singlet∆E (eV): 4.35Osc. strength : 6.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 3.0193 108a 7.7469 1.3
93a 4.0196 111a 8.8640 7.49
95a 4.2745 114a 9.2247 2.37
96a 4.4196 114a 9.2247 1.64
96a 4.4196 116a 9.3252 24.02
96a 4.4196 117a 9.4706 8.58
97a 4.4561 116a 9.3252 1.56
97a 4.4561 117a 9.4706 1.02
98a 4.5633 118a 9.5362 1.45
101a 5.4596 123a 10.1371 1.55

Final results

Total Energy -1965.83969919 Eh
Final Single Point Energy -1965.89138914
Nuclear Repulsion 2761.9460239 Eh

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