GENERAL INFO

Title: /Testing_functionals_for_UV 1_PBE0_closed_UV
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321372
Program: Orca 5.0.3 - RELEASE
Author: Dietrich, Fabian
Formula: C18H12O3
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
C1 C6 1.349837
C1 H22 1.083324
C1 C2 1.442984
C2 H23 1.082989
C2 C3 1.337010
C3 C4 1.491915
C3 H24 1.083487
C4 C5 1.516097
C4 C15 1.546552
C4 H25 1.107228
C5 C7 1.358080
C5 C6 1.431156
C6 H26 1.083924
C7 H27 1.082307
C7 C8 1.420035
C8 C11 1.347642
C8 C9 1.483453
C9 O13 1.189361
C9 O10 1.371220
O10 C12 1.397329
C11 C12 1.466636
C11 C15 1.489552
C12 O14 1.188861
C15 H28 1.101183
C15 C16 1.509602
C16 C17 1.391397
C16 C21 1.388377
C17 C18 1.384771
C17 H29 1.084696
C18 C19 1.387928
C18 H30 1.083093
C19 C20 1.385558
C19 H31 1.082941
C20 H32 1.083127
C20 C21 1.387197
C21 H33 1.084336

Total SCF energy

Value Units
Total Energy -918.08118956 Eh
Nuclear Repulsion 1567.29419196 Eh
Electronic Energy -2485.37538152 Eh
One Electron Energy -4359.75489756 Eh
Two Electron Energy 1874.37951605 Eh
Potential Energy -1832.09253628 Eh
Kinetic Energy 914.01134673 Eh
Virial Ratio 2.00445273

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.38397 10.99229 -2.39168
y -11.14188 10.26223 -0.87965
z 5.42589 -4.58167 0.84422
μ [Debye] 6.82349

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 -33.739340 0.00 0 0.0000
1 singlet -33.635008 2.84 22898 436.719 2.29E-01 -1.76 -9.02E-02 4.36E-01 1.81
2 singlet -33.613926 3.41 27525 363.309 4.07E-02 6.53E-01 1.06E-01 -2.19E-01 6.98E-01
3 singlet -33.602196 3.73 30100 332.233 3.32E-03 -3.76E-02 1.86E-01 6.49E-04 1.90E-01
4 singlet -33.598034 3.85 31013 322.449 9.85E-03 9.14E-02 2.93E-01 -1.00E-01 3.23E-01
5 singlet -33.593733 3.96 31957 312.923 6.62E-02 4.22E-01 6.53E-01 -2.78E-01 8.26E-01
6 singlet -33.579340 4.35 35116 284.774 9.60E-04 8.94E-02 -1.09E-02 -2.96E-02 9.49E-02
7 singlet -33.570712 4.59 37010 270.203 1.58E-01 -3.44E-01 1.10 -2.78E-01 1.18
8 singlet -33.559298 4.90 39515 253.074 8.88E-04 2.75E-02 7.65E-02 -2.79E-02 8.60E-02
9 singlet -33.556946 4.96 40031 249.810 2.43E-03 2.17E-02 -2.90E-02 -1.36E-01 1.41E-01
10 singlet -33.551782 5.10 41164 242.933 2.10E-02 2.48E-01 -3.25E-01 -3.40E-02 4.10E-01
11 singlet -33.550129 5.15 41527 240.810 1.70E-03 -1.00E-01 6.68E-03 -5.89E-02 1.16E-01
12 singlet -33.541668 5.38 43384 230.503 1.42E-02 3.78E-02 -3.19E-01 6.89E-02 3.28E-01
13 singlet -33.539347 5.44 43893 227.827 1.18E-02 1.89E-01 1.98E-01 -1.14E-01 2.97E-01
14 singlet -33.537959 5.48 44198 226.257 5.43E-03 5.58E-02 -1.88E-01 4.48E-02 2.01E-01
15 singlet -33.535449 5.55 44749 223.472 1.49E-03 8.93E-03 -9.80E-02 -3.63E-02 1.04E-01
16 singlet -33.532303 5.63 45439 220.076 1.27E-01 -4.34E-01 8.29E-01 -2.10E-01 9.59E-01
17 singlet -33.528747 5.73 46220 216.360 6.68E-02 4.11E-01 -5.40E-01 1.22E-01 6.89E-01
18 singlet -33.519909 5.97 48159 207.646 6.74E-03 9.82E-02 -1.90E-01 -4.40E-03 2.14E-01
19 singlet -33.515967 6.08 49025 203.982 7.18E-02 6.55E-01 -3.36E-02 -2.28E-01 6.94E-01
20 singlet -33.515112 6.10 49212 203.204 5.26E-03 1.72E-01 -2.40E-02 -7.06E-02 1.87E-01
21 singlet -33.512517 6.17 49782 200.878 9.16E-02 6.94E-01 -2.45E-01 -2.51E-01 7.78E-01
22 singlet -33.509009 6.27 50552 197.820 5.66E-02 5.51E-01 2.40E-01 -8.43E-02 6.07E-01
23 singlet -33.507640 6.30 50852 196.651 1.35E-02 1.38E-01 2.60E-01 -1.90E-02 2.95E-01
24 singlet -33.506654 6.33 51069 195.817 1.92E-01 1.05 5.46E-02 -3.42E-01 1.11
25 singlet -33.501027 6.48 52303 191.194 2.81E-02 2.41E-01 -3.40E-01 -5.73E-02 4.21E-01
26 singlet -33.498735 6.55 52807 189.372 2.54E-02 1.06E-01 2.51E-01 -2.89E-01 3.98E-01
27 singlet -33.495371 6.64 53545 186.761 1.41E-01 8.24E-01 1.70E-01 -4.01E-01 9.32E-01
28 singlet -33.493457 6.69 53965 185.307 2.24E-02 2.87E-01 1.77E-01 -1.50E-01 3.70E-01
29 singlet -33.491589 6.74 54375 183.910 5.69E-03 -3.53E-03 -1.81E-01 3.77E-02 1.85E-01
30 singlet -33.490341 6.78 54649 182.989 4.28E-02 -5.58E-02 5.04E-01 2.92E-02 5.08E-01
31 singlet -33.489726 6.79 54784 182.537 4.18E-02 -7.83E-02 -4.94E-01 -2.74E-02 5.01E-01
32 singlet -33.488845 6.82 54977 181.896 1.20E-01 -6.24E-01 5.62E-01 1.13E-01 8.47E-01
33 singlet -33.486974 6.87 55388 180.547 2.13E-02 -2.24E-01 1.00E-01 2.57E-01 3.56E-01
34 singlet -33.485687 6.90 55670 179.631 3.32E-03 -3.42E-02 1.00E-01 9.14E-02 1.40E-01
35 singlet -33.484375 6.94 55958 178.707 1.01E-02 2.32E-01 -1.05E-02 -7.38E-02 2.44E-01
36 singlet -33.482750 6.98 56315 177.575 6.44E-02 5.81E-02 5.86E-01 -1.71E-01 6.13E-01
37 singlet -33.480963 7.03 56707 176.346 1.56E-02 2.86E-01 9.27E-02 2.47E-02 3.01E-01
38 singlet -33.479451 7.07 57039 175.321 2.45E-02 -6.25E-02 3.51E-01 -1.18E-01 3.76E-01
39 singlet -33.478920 7.09 57155 174.964 1.36E-02 9.68E-02 2.39E-01 -1.10E-01 2.80E-01
40 singlet -33.475971 7.17 57803 173.004 2.19E-02 -9.30E-02 3.07E-01 1.47E-01 3.53E-01
41 singlet -33.475073 7.19 58000 172.416 8.03E-02 -2.31E-01 5.75E-01 -2.66E-01 6.75E-01
42 singlet -33.473487 7.23 58348 171.388 1.82E-02 -1.29E-01 -4.98E-03 -2.93E-01 3.20E-01
43 singlet -33.472375 7.26 58592 170.674 2.14E-02 -3.06E-01 -9.23E-02 1.36E-01 3.47E-01
44 singlet -33.471197 7.30 58850 169.924 5.67E-03 -5.00E-02 9.84E-02 -1.39E-01 1.78E-01
45 singlet -33.470716 7.31 58956 169.620 6.49E-02 2.32E-01 -3.54E-01 4.27E-01 6.02E-01
46 singlet -33.468265 7.38 59494 168.086 6.16E-02 -5.82E-01 -3.40E-02 3.12E-02 5.84E-01
47 singlet -33.467380 7.40 59688 167.539 1.00E-01 4.80E-01 -5.21E-01 2.27E-01 7.44E-01
48 singlet -33.465906 7.44 60012 166.636 4.52E-03 6.53E-02 -5.91E-02 1.30E-01 1.57E-01
49 singlet -33.465443 7.45 60113 166.354 4.00E-03 -3.69E-02 9.90E-02 -1.03E-01 1.48E-01
50 singlet -33.463979 7.49 60435 165.470 3.27E-02 8.10E-02 -1.23E-01 3.96E-01 4.22E-01
51 singlet -33.463418 7.51 60558 165.134 7.65E-01 5.98E-01 -1.68 -9.87E-01 2.04
52 singlet -33.462632 7.53 60730 164.665 8.13E-02 -4.31E-01 -3.90E-01 3.20E-01 6.64E-01
53 singlet -33.461575 7.56 60962 164.038 2.22E-01 -3.45E-01 1.00 -2.54E-01 1.09
54 singlet -33.459536 7.61 61410 162.843 3.58E-01 2.74E-01 -8.74E-01 1.04 1.38
55 singlet -33.458690 7.64 61595 162.351 2.42E-02 5.55E-02 3.26E-01 1.41E-01 3.60E-01
56 singlet -33.457632 7.67 61828 161.742 7.70E-02 -1.50E-01 5.99E-01 -1.67E-01 6.40E-01
57 singlet -33.456788 7.69 62013 161.259 6.50E-02 -2.20E-01 4.52E-01 3.02E-01 5.87E-01
58 singlet -33.454700 7.75 62471 160.076 2.15E-02 5.65E-02 2.15E-01 2.52E-01 3.36E-01
59 singlet -33.453430 7.78 62750 159.365 1.70E-02 3.49E-02 1.26E-01 2.68E-01 2.98E-01
60 singlet -33.452164 7.81 63028 158.662 1.61E-02 2.13E-01 -1.05E-01 -1.67E-01 2.90E-01
61 singlet -33.451337 7.84 63209 158.207 1.03E-02 1.61E-01 8.90E-02 1.41E-01 2.32E-01
62 singlet -33.450901 7.85 63305 157.967 5.91E-03 5.05E-02 -1.57E-01 5.94E-02 1.75E-01
63 singlet -33.449470 7.89 63619 157.187 1.60E-02 2.75E-02 -2.12E-01 1.92E-01 2.87E-01
64 singlet -33.448697 7.91 63789 156.770 7.51E-03 -5.90E-02 -1.67E-01 -8.56E-02 1.97E-01
65 singlet -33.448231 7.92 63891 156.518 1.24E-03 2.49E-03 4.02E-03 7.98E-02 8.00E-02
66 singlet -33.446706 7.96 64226 155.703 2.33E-02 -3.33E-01 8.69E-02 2.84E-02 3.45E-01
67 singlet -33.445912 7.98 64400 155.281 1.87E-02 2.74E-01 -1.27E-01 -6.27E-02 3.09E-01
68 singlet -33.444995 8.01 64601 154.798 6.01E-03 4.04E-02 8.06E-02 -1.50E-01 1.75E-01
69 singlet -33.442708 8.07 65103 153.604 3.45E-03 -9.83E-02 5.70E-02 -6.74E-02 1.32E-01
70 singlet -33.442560 8.08 65136 153.528 2.55E-02 -8.46E-02 -9.62E-02 3.35E-01 3.59E-01
71 singlet -33.441555 8.10 65356 153.010 5.53E-02 -4.16E-01 -3.15E-01 7.64E-02 5.27E-01
72 singlet -33.440937 8.12 65492 152.693 3.37E-03 1.20E-01 2.06E-02 -4.53E-02 1.30E-01
73 singlet -33.440008 8.15 65696 152.219 1.14E-02 4.40E-02 2.29E-01 -5.37E-02 2.39E-01
74 singlet -33.438674 8.18 65988 151.543 1.75E-02 -2.73E-01 -1.10E-01 7.88E-03 2.95E-01
75 singlet -33.437807 8.21 66179 151.107 9.02E-03 5.51E-03 -2.11E-01 6.89E-04 2.11E-01
76 singlet -33.436618 8.24 66440 150.514 1.34E-01 -7.12E-01 -9.19E-02 3.85E-01 8.15E-01
77 singlet -33.436326 8.25 66504 150.369 1.66E-03 -2.79E-02 1.36E-02 -8.53E-02 9.08E-02
78 singlet -33.435954 8.26 66585 150.185 8.56E-02 -5.69E-01 -2.51E-01 1.89E-01 6.50E-01
79 singlet -33.435683 8.26 66645 150.051 1.81E-02 1.42E-02 2.22E-01 -1.99E-01 2.99E-01
80 singlet -33.435226 8.28 66745 149.825 3.49E-02 2.78E-01 1.96E-01 -2.36E-01 4.15E-01
81 singlet -33.434617 8.29 66879 149.526 2.82E-02 3.07E-01 1.35E-01 -1.61E-01 3.72E-01
82 singlet -33.433898 8.31 67037 149.174 2.44E-02 -3.34E-01 2.50E-02 8.47E-02 3.46E-01
83 singlet -33.432653 8.35 67310 148.568 1.09E-02 -1.33E-01 -1.63E-01 9.51E-02 2.31E-01
84 singlet -33.432134 8.36 67424 148.317 1.38E-02 1.34E-02 -2.59E-01 9.79E-03 2.59E-01
85 singlet -33.431508 8.38 67561 148.015 1.16E-02 1.57E-01 6.25E-02 -1.66E-01 2.37E-01
86 singlet -33.431096 8.39 67652 147.818 4.83E-02 -4.39E-01 9.72E-02 1.81E-01 4.84E-01
87 singlet -33.429512 8.43 67999 147.062 8.30E-03 -6.80E-02 1.37E-01 1.28E-01 2.00E-01
88 singlet -33.429249 8.44 68057 146.937 6.00E-03 1.47E-01 -8.52E-02 7.47E-03 1.70E-01
89 singlet -33.429002 8.44 68111 146.820 4.72E-03 3.91E-02 -1.28E-01 -6.91E-02 1.51E-01
90 singlet -33.427190 8.49 68509 145.968 5.53E-03 1.54E-01 -2.74E-02 -4.39E-02 1.63E-01
91 singlet -33.426776 8.51 68600 145.775 6.84E-04 3.20E-02 4.58E-02 -1.24E-02 5.72E-02
92 singlet -33.426393 8.52 68684 145.596 7.27E-03 -1.53E-02 -1.14E-01 1.47E-01 1.86E-01
93 singlet -33.425865 8.53 68800 145.351 1.44E-02 -2.42E-01 -7.21E-03 1.01E-01 2.63E-01
94 singlet -33.424362 8.57 69130 144.657 6.01E-03 1.24E-01 1.13E-01 1.17E-02 1.69E-01
95 singlet -33.424064 8.58 69195 144.521 5.62E-03 1.46E-01 -7.19E-02 5.23E-03 1.63E-01
96 singlet -33.422184 8.63 69607 143.664 4.48E-03 -8.21E-02 -1.14E-01 3.68E-02 1.45E-01
97 singlet -33.421874 8.64 69675 143.524 3.38E-02 6.38E-02 3.86E-01 -8.16E-02 4.00E-01
98 singlet -33.421361 8.65 69788 143.292 7.32E-03 -4.63E-02 -1.01E-01 -1.48E-01 1.85E-01
99 singlet -33.420692 8.67 69935 142.991 4.96E-04 3.35E-02 -2.90E-02 1.92E-02 4.83E-02
100 singlet -33.419974 8.69 70093 142.670 1.91E-02 -2.90E-01 4.11E-02 -6.13E-02 2.99E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 2.84Osc. strength : 2.29E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -7.4133 72a -3.1052 3.8
71a -6.3635 72a -3.1052 90.51

2 singlet∆E (eV): 3.41Osc. strength : 4.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -8.3035 72a -3.1052 8.35
68a -8.2006 72a -3.1052 1.56
70a -7.4133 72a -3.1052 83.11
71a -6.3635 72a -3.1052 3.16
71a -6.3635 73a -1.7468 1.14

3 singlet∆E (eV): 3.73Osc. strength : 3.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -7.5938 72a -3.1052 98.01

4 singlet∆E (eV): 3.85Osc. strength : 9.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -8.3035 72a -3.1052 26.72
67a -8.3035 73a -1.7468 2.76
68a -8.2006 72a -3.1052 34.07
69a -7.5938 72a -3.1052 1.8
70a -7.4133 72a -3.1052 4.98
71a -6.3635 73a -1.7468 26.45

5 singlet∆E (eV): 3.96Osc. strength : 6.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -8.3035 72a -3.1052 36.41
68a -8.2006 73a -1.7468 1.13
70a -7.4133 72a -3.1052 7.02
71a -6.3635 72a -3.1052 1.22
71a -6.3635 73a -1.7468 50.62

6 singlet∆E (eV): 4.35Osc. strength : 9.60E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -8.8740 72a -3.1052 91.42
66a -8.8740 73a -1.7468 4.98

7 singlet∆E (eV): 4.59Osc. strength : 1.58E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -9.4236 72a -3.1052 6.03
67a -8.3035 72a -3.1052 16.95
68a -8.2006 72a -3.1052 52.13
70a -7.4133 73a -1.7468 2.06
71a -6.3635 73a -1.7468 13.67
71a -6.3635 76a -0.0091 2.11

8 singlet∆E (eV): 4.90Osc. strength : 8.88E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -8.3035 72a -3.1052 2.42
70a -7.4133 73a -1.7468 91.54
71a -6.3635 74a -0.6035 2.4

9 singlet∆E (eV): 4.96Osc. strength : 2.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -7.4133 73a -1.7468 2.05
71a -6.3635 74a -0.6035 93.3

10 singlet∆E (eV): 5.10Osc. strength : 2.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -7.5938 73a -1.7468 4.6
71a -6.3635 75a -0.4754 91.12

11 singlet∆E (eV): 5.15Osc. strength : 1.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -7.5938 73a -1.7468 91.5
70a -7.4133 74a -0.6035 1.16
71a -6.3635 75a -0.4754 5.02

12 singlet∆E (eV): 5.38Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
63a -9.7617 72a -3.1052 4.61
64a -9.6005 72a -3.1052 37.18
65a -9.4236 72a -3.1052 1.23
67a -8.3035 72a -3.1052 1.23
68a -8.2006 72a -3.1052 1.12
68a -8.2006 73a -1.7468 12.94
69a -7.5938 75a -0.4754 1.13
70a -7.4133 74a -0.6035 1.39
71a -6.3635 76a -0.0091 31.63

13 singlet∆E (eV): 5.44Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -10.3477 72a -3.1052 2.81
63a -9.7617 72a -3.1052 25.98
64a -9.6005 72a -3.1052 18.45
66a -8.8740 73a -1.7468 1.96
67a -8.3035 73a -1.7468 5.49
68a -8.2006 73a -1.7468 2.09
69a -7.5938 74a -0.6035 1.03
69a -7.5938 75a -0.4754 1.27
71a -6.3635 76a -0.0091 33.22

14 singlet∆E (eV): 5.48Osc. strength : 5.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
64a -9.6005 72a -3.1052 6.35
66a -8.8740 73a -1.7468 1.61
67a -8.3035 72a -3.1052 2.71
67a -8.3035 73a -1.7468 31.25
67a -8.3035 76a -0.0091 1.28
68a -8.2006 72a -3.1052 1.2
68a -8.2006 73a -1.7468 25.5
69a -7.5938 74a -0.6035 3.67
69a -7.5938 75a -0.4754 4.71
70a -7.4133 74a -0.6035 8.99

15 singlet∆E (eV): 5.55Osc. strength : 1.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
64a -9.6005 72a -3.1052 3.04
67a -8.3035 73a -1.7468 14.92
68a -8.2006 73a -1.7468 2.01
69a -7.5938 73a -1.7468 1.26
69a -7.5938 74a -0.6035 11.6
69a -7.5938 75a -0.4754 18.05
70a -7.4133 74a -0.6035 21.31
70a -7.4133 75a -0.4754 12.78
70a -7.4133 76a -0.0091 2.45
71a -6.3635 75a -0.4754 1.16

16 singlet∆E (eV): 5.63Osc. strength : 1.27E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
63a -9.7617 72a -3.1052 9
65a -9.4236 72a -3.1052 47.11
67a -8.3035 72a -3.1052 1.37
67a -8.3035 73a -1.7468 15.99
68a -8.2006 72a -3.1052 1.19
68a -8.2006 73a -1.7468 14.97
71a -6.3635 73a -1.7468 1.77
71a -6.3635 76a -0.0091 1.31

17 singlet∆E (eV): 5.73Osc. strength : 6.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -10.5065 72a -3.1052 1.56
60a -10.3477 72a -3.1052 1.67
61a -10.1992 72a -3.1052 1.47
62a -9.9904 72a -3.1052 1.79
63a -9.7617 72a -3.1052 26.03
64a -9.6005 72a -3.1052 23.12
65a -9.4236 72a -3.1052 23.73
67a -8.3035 73a -1.7468 8.09
68a -8.2006 72a -3.1052 1.76
68a -8.2006 73a -1.7468 5.46

18 singlet∆E (eV): 5.97Osc. strength : 6.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
58a -10.8557 72a -3.1052 3.1
59a -10.5065 72a -3.1052 3.95
61a -10.1992 72a -3.1052 60.95
62a -9.9904 72a -3.1052 14.79
63a -9.7617 72a -3.1052 5.4
66a -8.8740 73a -1.7468 3.99
68a -8.2006 73a -1.7468 1.78

19 singlet∆E (eV): 6.08Osc. strength : 7.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -10.5065 72a -3.1052 3.2
60a -10.3477 72a -3.1052 5.37
61a -10.1992 72a -3.1052 14.95
62a -9.9904 72a -3.1052 48.6
63a -9.7617 72a -3.1052 10.53
67a -8.3035 73a -1.7468 1.12
68a -8.2006 73a -1.7468 4.32
71a -6.3635 76a -0.0091 3.36

20 singlet∆E (eV): 6.10Osc. strength : 5.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -10.3477 72a -3.1052 1.19
61a -10.1992 72a -3.1052 5.1
63a -9.7617 72a -3.1052 1.65
66a -8.8740 72a -3.1052 4.01
66a -8.8740 73a -1.7468 74.09
66a -8.8740 76a -0.0091 1.75
67a -8.3035 73a -1.7468 4.8
68a -8.2006 73a -1.7468 2.41

21 singlet∆E (eV): 6.17Osc. strength : 9.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -10.5065 72a -3.1052 4.66
60a -10.3477 72a -3.1052 14.88
61a -10.1992 72a -3.1052 1.13
62a -9.9904 72a -3.1052 20.74
63a -9.7617 72a -3.1052 4.38
66a -8.8740 73a -1.7468 1.09
67a -8.3035 73a -1.7468 1.51
68a -8.2006 73a -1.7468 3.54
69a -7.5938 74a -0.6035 1.77
70a -7.4133 74a -0.6035 2.11

22 singlet∆E (eV): 6.27Osc. strength : 5.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -10.3477 72a -3.1052 3.18
62a -9.9904 72a -3.1052 3.7
63a -9.7617 72a -3.1052 2.78
68a -8.2006 73a -1.7468 2.04
69a -7.5938 74a -0.6035 23.41
69a -7.5938 75a -0.4754 7.92
70a -7.4133 74a -0.6035 24.07
70a -7.4133 75a -0.4754 22.03
70a -7.4133 76a -0.0091 2.2
71a -6.3635 76a -0.0091 1.54

23 singlet∆E (eV): 6.30Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -10.5065 72a -3.1052 4.35
60a -10.3477 72a -3.1052 35.89
62a -9.9904 72a -3.1052 2.32
63a -9.7617 72a -3.1052 1.29
63a -9.7617 73a -1.7468 1.84
64a -9.6005 72a -3.1052 1.01
69a -7.5938 75a -0.4754 1.01
70a -7.4133 74a -0.6035 1.09
70a -7.4133 75a -0.4754 2.52
71a -6.3635 77a 0.8891 37.36

24 singlet∆E (eV): 6.33Osc. strength : 1.92E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -10.3477 72a -3.1052 22.23
62a -9.9904 72a -3.1052 3.1
63a -9.7617 72a -3.1052 1.74
64a -9.6005 72a -3.1052 1.84
64a -9.6005 73a -1.7468 4.14
65a -9.4236 72a -3.1052 9.1
67a -8.3035 73a -1.7468 2.72
68a -8.2006 73a -1.7468 9.36
70a -7.4133 75a -0.4754 3.35
70a -7.4133 76a -0.0091 3.78

25 singlet∆E (eV): 6.48Osc. strength : 2.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -10.5065 72a -3.1052 52.24
61a -10.1992 72a -3.1052 5.4
65a -9.4236 73a -1.7468 3.81
70a -7.4133 76a -0.0091 10.87
71a -6.3635 77a 0.8891 5.94
71a -6.3635 78a 1.1820 6.58
71a -6.3635 79a 1.3598 2.61

26 singlet∆E (eV): 6.55Osc. strength : 2.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -10.5065 72a -3.1052 7.58
61a -10.1992 73a -1.7468 1.13
65a -9.4236 72a -3.1052 1.56
65a -9.4236 73a -1.7468 1.22
67a -8.3035 73a -1.7468 1.83
67a -8.3035 74a -0.6035 1.18
69a -7.5938 75a -0.4754 3.79
70a -7.4133 74a -0.6035 3.87
70a -7.4133 75a -0.4754 7.4
70a -7.4133 76a -0.0091 54.29

27 singlet∆E (eV): 6.64Osc. strength : 1.41E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
57a -11.3106 72a -3.1052 1.07
59a -10.5065 72a -3.1052 2.54
68a -8.2006 73a -1.7468 1.28
68a -8.2006 74a -0.6035 5.97
70a -7.4133 76a -0.0091 1.23
71a -6.3635 77a 0.8891 7.77
71a -6.3635 78a 1.1820 53.29
71a -6.3635 79a 1.3598 14.86

28 singlet∆E (eV): 6.69Osc. strength : 2.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -10.5065 72a -3.1052 3.02
60a -10.3477 72a -3.1052 1.98
64a -9.6005 73a -1.7468 4.93
65a -9.4236 73a -1.7468 1.45
71a -6.3635 77a 0.8891 2.32
71a -6.3635 78a 1.1820 9.24
71a -6.3635 79a 1.3598 69.55

29 singlet∆E (eV): 6.74Osc. strength : 5.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -11.4832 72a -3.1052 4.23
57a -11.3106 72a -3.1052 12.47
58a -10.8557 72a -3.1052 10.68
60a -10.3477 72a -3.1052 4.2
60a -10.3477 73a -1.7468 3.95
61a -10.1992 72a -3.1052 2.14
61a -10.1992 73a -1.7468 1.08
63a -9.7617 73a -1.7468 13.9
64a -9.6005 73a -1.7468 28.91
65a -9.4236 73a -1.7468 6

30 singlet∆E (eV): 6.78Osc. strength : 4.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5453 72a -3.1052 1.86
57a -11.3106 72a -3.1052 7.23
58a -10.8557 72a -3.1052 9.59
59a -10.5065 72a -3.1052 1.18
63a -9.7617 73a -1.7468 1.76
64a -9.6005 73a -1.7468 2.6
67a -8.3035 74a -0.6035 5.59
68a -8.2006 74a -0.6035 26.99
69a -7.5938 74a -0.6035 4.78
69a -7.5938 75a -0.4754 3.37

31 singlet∆E (eV): 6.79Osc. strength : 4.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5453 72a -3.1052 3.24
57a -11.3106 72a -3.1052 14.03
58a -10.8557 72a -3.1052 24.65
59a -10.5065 72a -3.1052 1.76
60a -10.3477 72a -3.1052 1.42
61a -10.1992 73a -1.7468 1.04
63a -9.7617 73a -1.7468 2.83
64a -9.6005 73a -1.7468 7.76
65a -9.4236 73a -1.7468 1.22
67a -8.3035 74a -0.6035 6.84

32 singlet∆E (eV): 6.82Osc. strength : 1.20E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
58a -10.8557 72a -3.1052 2.62
64a -9.6005 73a -1.7468 1.26
65a -9.4236 73a -1.7468 1.24
67a -8.3035 75a -0.4754 2.88
68a -8.2006 73a -1.7468 1.19
68a -8.2006 74a -0.6035 53.53
69a -7.5938 74a -0.6035 2.74
69a -7.5938 76a -0.0091 19.38
70a -7.4133 75a -0.4754 2.4
70a -7.4133 76a -0.0091 3.24

33 singlet∆E (eV): 6.87Osc. strength : 2.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -8.8740 74a -0.6035 1.11
67a -8.3035 74a -0.6035 54.82
67a -8.3035 75a -0.4754 1.86
68a -8.2006 74a -0.6035 3.69
68a -8.2006 75a -0.4754 14.75
69a -7.5938 75a -0.4754 1.36
69a -7.5938 76a -0.0091 6.55
70a -7.4133 74a -0.6035 1.45
70a -7.4133 76a -0.0091 5.33

34 singlet∆E (eV): 6.90Osc. strength : 3.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
57a -11.3106 72a -3.1052 1.39
63a -9.7617 73a -1.7468 1.86
65a -9.4236 73a -1.7468 2.27
67a -8.3035 74a -0.6035 8.55
68a -8.2006 75a -0.4754 69.8
68a -8.2006 76a -0.0091 1.69
69a -7.5938 76a -0.0091 8.1

35 singlet∆E (eV): 6.94Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5453 72a -3.1052 8.24
56a -11.4832 72a -3.1052 5.07
57a -11.3106 72a -3.1052 28.44
57a -11.3106 73a -1.7468 1.03
58a -10.8557 72a -3.1052 35.54
59a -10.5065 72a -3.1052 2.09
61a -10.1992 72a -3.1052 1.68
63a -9.7617 73a -1.7468 1.42
67a -8.3035 75a -0.4754 2.29
67a -8.3035 77a 0.8891 1.01

36 singlet∆E (eV): 6.98Osc. strength : 6.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -11.4832 72a -3.1052 1.27
57a -11.3106 72a -3.1052 2.28
63a -9.7617 73a -1.7468 1.84
65a -9.4236 73a -1.7468 3.74
66a -8.8740 75a -0.4754 2.72
67a -8.3035 74a -0.6035 1.31
67a -8.3035 75a -0.4754 60.35
69a -7.5938 74a -0.6035 3.42
69a -7.5938 76a -0.0091 13.19
70a -7.4133 75a -0.4754 1.7

37 singlet∆E (eV): 7.03Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5453 72a -3.1052 1.14
56a -11.4832 72a -3.1052 1.88
57a -11.3106 72a -3.1052 1.75
63a -9.7617 73a -1.7468 18.61
64a -9.6005 73a -1.7468 13.87
68a -8.2006 75a -0.4754 1.06
70a -7.4133 77a 0.8891 1.23
71a -6.3635 78a 1.1820 1.41
71a -6.3635 80a 1.5492 32.78
71a -6.3635 81a 1.7475 6.56

38 singlet∆E (eV): 7.07Osc. strength : 2.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5453 72a -3.1052 1.89
57a -11.3106 72a -3.1052 1.18
61a -10.1992 73a -1.7468 1.59
63a -9.7617 73a -1.7468 1.97
65a -9.4236 73a -1.7468 26.34
67a -8.3035 75a -0.4754 5.67
68a -8.2006 74a -0.6035 1.25
68a -8.2006 75a -0.4754 4.96
68a -8.2006 76a -0.0091 5.02
71a -6.3635 79a 1.3598 1.07

39 singlet∆E (eV): 7.09Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -9.4236 73a -1.7468 11.28
67a -8.3035 75a -0.4754 1.82
68a -8.2006 75a -0.4754 1.94
68a -8.2006 76a -0.0091 6.11
71a -6.3635 81a 1.7475 2.7
71a -6.3635 82a 1.7646 64.48
71a -6.3635 83a 2.0650 2.61

40 singlet∆E (eV): 7.17Osc. strength : 2.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
52a -12.2198 72a -3.1052 1.44
55a -11.5453 72a -3.1052 6.62
56a -11.4832 72a -3.1052 9.28
58a -10.8557 73a -1.7468 2.32
60a -10.3477 73a -1.7468 1.15
61a -10.1992 73a -1.7468 17.49
63a -9.7617 73a -1.7468 4.21
64a -9.6005 73a -1.7468 1.21
65a -9.4236 73a -1.7468 12.26
66a -8.8740 74a -0.6035 1.31

41 singlet∆E (eV): 7.19Osc. strength : 8.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5453 72a -3.1052 7.7
56a -11.4832 72a -3.1052 14.55
59a -10.5065 72a -3.1052 1.53
63a -9.7617 73a -1.7468 1.37
64a -9.6005 73a -1.7468 13.69
65a -9.4236 73a -1.7468 13.38
67a -8.3035 77a 0.8891 1.85
67a -8.3035 78a 1.1820 1.12
70a -7.4133 77a 0.8891 10.16
70a -7.4133 78a 1.1820 1.25

42 singlet∆E (eV): 7.23Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5453 72a -3.1052 14.1
56a -11.4832 72a -3.1052 8.62
59a -10.5065 73a -1.7468 2.88
61a -10.1992 73a -1.7468 6.1
62a -9.9904 73a -1.7468 1.98
63a -9.7617 73a -1.7468 8.6
67a -8.3035 76a -0.0091 5.97
68a -8.2006 76a -0.0091 7.37
70a -7.4133 77a 0.8891 3.33
71a -6.3635 81a 1.7475 24.57

43 singlet∆E (eV): 7.26Osc. strength : 2.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -11.4832 72a -3.1052 6.68
57a -11.3106 72a -3.1052 4.6
58a -10.8557 72a -3.1052 1.2
60a -10.3477 73a -1.7468 2.07
61a -10.1992 73a -1.7468 5.96
63a -9.7617 73a -1.7468 8.16
64a -9.6005 73a -1.7468 6.67
67a -8.3035 76a -0.0091 1.42
70a -7.4133 77a 0.8891 34.95
70a -7.4133 80a 1.5492 1.21

44 singlet∆E (eV): 7.30Osc. strength : 5.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5453 72a -3.1052 4.1
56a -11.4832 72a -3.1052 6.88
57a -11.3106 72a -3.1052 3.24
61a -10.1992 73a -1.7468 9.28
63a -9.7617 73a -1.7468 1.36
66a -8.8740 74a -0.6035 3.36
66a -8.8740 75a -0.4754 1.16
68a -8.2006 76a -0.0091 17.65
70a -7.4133 77a 0.8891 9.97
70a -7.4133 78a 1.1820 1.39

45 singlet∆E (eV): 7.31Osc. strength : 6.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5453 72a -3.1052 2.93
56a -11.4832 72a -3.1052 4.92
58a -10.8557 72a -3.1052 2
58a -10.8557 73a -1.7468 1.45
61a -10.1992 73a -1.7468 20.54
66a -8.8740 74a -0.6035 5.58
66a -8.8740 75a -0.4754 2.83
67a -8.3035 73a -1.7468 1.25
67a -8.3035 76a -0.0091 32.35
69a -7.5938 75a -0.4754 2.9

46 singlet∆E (eV): 7.38Osc. strength : 6.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
54a -11.8550 72a -3.1052 1.14
55a -11.5453 72a -3.1052 17.76
56a -11.4832 72a -3.1052 13.79
57a -11.3106 72a -3.1052 11.19
59a -10.5065 73a -1.7468 1.12
60a -10.3477 73a -1.7468 1.32
61a -10.1992 73a -1.7468 3.04
62a -9.9904 73a -1.7468 8.32
63a -9.7617 73a -1.7468 3.5
65a -9.4236 73a -1.7468 2.21

47 singlet∆E (eV): 7.40Osc. strength : 1.00E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -10.3477 73a -1.7468 2.34
61a -10.1992 73a -1.7468 1.32
62a -9.9904 73a -1.7468 2.43
65a -9.4236 73a -1.7468 1.32
66a -8.8740 75a -0.4754 2.2
67a -8.3035 75a -0.4754 1.51
67a -8.3035 76a -0.0091 2.56
67a -8.3035 77a 0.8891 1.11
68a -8.2006 76a -0.0091 24.98
70a -7.4133 78a 1.1820 1.75

48 singlet∆E (eV): 7.44Osc. strength : 4.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5453 72a -3.1052 2.44
60a -10.3477 74a -0.6035 2.58
61a -10.1992 73a -1.7468 3.02
63a -9.7617 74a -0.6035 7.17
64a -9.6005 74a -0.6035 5.25
66a -8.8740 74a -0.6035 55.99
67a -8.3035 74a -0.6035 1.56
67a -8.3035 76a -0.0091 5.86
68a -8.2006 76a -0.0091 1.95
70a -7.4133 77a 0.8891 1.26

49 singlet∆E (eV): 7.45Osc. strength : 4.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5453 72a -3.1052 1.23
56a -11.4832 72a -3.1052 1.46
60a -10.3477 73a -1.7468 1.74
61a -10.1992 73a -1.7468 1.32
62a -9.9904 73a -1.7468 46.24
62a -9.9904 75a -0.4754 4.04
63a -9.7617 73a -1.7468 2.46
63a -9.7617 75a -0.4754 3.79
66a -8.8740 75a -0.4754 3.6
67a -8.3035 76a -0.0091 2.52

50 singlet∆E (eV): 7.49Osc. strength : 3.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
62a -9.9904 73a -1.7468 2.75
66a -8.8740 75a -0.4754 2.92
69a -7.5938 75a -0.4754 1.4
69a -7.5938 77a 0.8891 67.92
69a -7.5938 78a 1.1820 1.37
69a -7.5938 80a 1.5492 5.24
70a -7.4133 78a 1.1820 5.12

51 singlet∆E (eV): 7.51Osc. strength : 7.65E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -10.3477 73a -1.7468 1.57
66a -8.8740 75a -0.4754 1.66
67a -8.3035 74a -0.6035 8.08
67a -8.3035 75a -0.4754 2.32
67a -8.3035 76a -0.0091 4.49
68a -8.2006 76a -0.0091 2.01
69a -7.5938 74a -0.6035 4.98
69a -7.5938 75a -0.4754 20.98
69a -7.5938 76a -0.0091 6.34
69a -7.5938 77a 0.8891 3.46

52 singlet∆E (eV): 7.53Osc. strength : 8.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5453 72a -3.1052 9.83
56a -11.4832 72a -3.1052 3.11
59a -10.5065 73a -1.7468 2.1
60a -10.3477 73a -1.7468 1.7
61a -10.1992 73a -1.7468 2.45
62a -9.9904 73a -1.7468 10.33
64a -9.6005 75a -0.4754 1.96
66a -8.8740 74a -0.6035 2.62
66a -8.8740 75a -0.4754 22.33
66a -8.8740 76a -0.0091 2.86

53 singlet∆E (eV): 7.56Osc. strength : 2.22E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -10.3477 73a -1.7468 5.6
60a -10.3477 75a -0.4754 1.67
63a -9.7617 75a -0.4754 4.02
64a -9.6005 75a -0.4754 2.55
66a -8.8740 75a -0.4754 17.28
67a -8.3035 77a 0.8891 2.6
67a -8.3035 78a 1.1820 1.88
68a -8.2006 77a 0.8891 1.7
69a -7.5938 74a -0.6035 4.3
69a -7.5938 76a -0.0091 1.68

54 singlet∆E (eV): 7.61Osc. strength : 3.58E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5453 72a -3.1052 1.29
62a -9.9904 73a -1.7468 5.05
62a -9.9904 74a -0.6035 1.87
63a -9.7617 75a -0.4754 1.53
64a -9.6005 74a -0.6035 2.15
66a -8.8740 75a -0.4754 3.49
66a -8.8740 76a -0.0091 1.66
67a -8.3035 74a -0.6035 1.49
67a -8.3035 75a -0.4754 8.35
67a -8.3035 76a -0.0091 9.09

55 singlet∆E (eV): 7.64Osc. strength : 2.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -10.3477 73a -1.7468 13.81
62a -9.9904 73a -1.7468 1.79
63a -9.7617 73a -1.7468 3.14
66a -8.8740 75a -0.4754 2.78
68a -8.2006 76a -0.0091 3.6
69a -7.5938 74a -0.6035 1.01
71a -6.3635 83a 2.0650 18.31
71a -6.3635 84a 2.3887 3.59
71a -6.3635 85a 2.3986 33.02
71a -6.3635 89a 3.0207 1.94

56 singlet∆E (eV): 7.67Osc. strength : 7.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -10.3477 73a -1.7468 10.94
62a -9.9904 74a -0.6035 32.59
62a -9.9904 75a -0.4754 2.49
63a -9.7617 73a -1.7468 1.04
63a -9.7617 74a -0.6035 4.3
64a -9.6005 74a -0.6035 16.08
65a -9.4236 74a -0.6035 1.49
67a -8.3035 76a -0.0091 2.42
69a -7.5938 74a -0.6035 2.98
70a -7.4133 75a -0.4754 2.15

57 singlet∆E (eV): 7.69Osc. strength : 6.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -11.4832 72a -3.1052 2.99
60a -10.3477 73a -1.7468 32.3
62a -9.9904 73a -1.7468 1.05
62a -9.9904 74a -0.6035 16.5
63a -9.7617 73a -1.7468 1.32
63a -9.7617 74a -0.6035 6.72
64a -9.6005 73a -1.7468 1.47
64a -9.6005 74a -0.6035 3.37
66a -8.8740 75a -0.4754 9.77
68a -8.2006 76a -0.0091 1.01

58 singlet∆E (eV): 7.75Osc. strength : 2.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -10.5065 73a -1.7468 3.44
62a -9.9904 74a -0.6035 4.14
63a -9.7617 74a -0.6035 5.85
63a -9.7617 75a -0.4754 2.11
66a -8.8740 76a -0.0091 7.87
67a -8.3035 77a 0.8891 2.7
67a -8.3035 78a 1.1820 1.61
68a -8.2006 77a 0.8891 1.64
68a -8.2006 78a 1.1820 1.14
69a -7.5938 75a -0.4754 1.15

59 singlet∆E (eV): 7.78Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -10.5065 73a -1.7468 8.89
60a -10.3477 73a -1.7468 2.25
61a -10.1992 73a -1.7468 2.28
63a -9.7617 74a -0.6035 2.39
64a -9.6005 74a -0.6035 1.34
66a -8.8740 76a -0.0091 3.66
70a -7.4133 78a 1.1820 5.48
71a -6.3635 84a 2.3887 43.93
71a -6.3635 85a 2.3986 12.47
71a -6.3635 87a 2.7118 1.87

60 singlet∆E (eV): 7.81Osc. strength : 1.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
52a -12.2198 72a -3.1052 1.06
60a -10.3477 74a -0.6035 4.25
61a -10.1992 74a -0.6035 1.44
62a -9.9904 73a -1.7468 1.5
62a -9.9904 74a -0.6035 1.61
62a -9.9904 75a -0.4754 9.07
63a -9.7617 74a -0.6035 15.59
63a -9.7617 75a -0.4754 2.26
64a -9.6005 74a -0.6035 7.94
64a -9.6005 75a -0.4754 3.08

61 singlet∆E (eV): 7.84Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
51a -12.4969 72a -3.1052 2.66
54a -11.8550 72a -3.1052 2.62
58a -10.8557 73a -1.7468 2.4
59a -10.5065 73a -1.7468 31.57
61a -10.1992 73a -1.7468 6.22
62a -9.9904 75a -0.4754 7.12
63a -9.7617 74a -0.6035 2.16
64a -9.6005 74a -0.6035 2.24
64a -9.6005 75a -0.4754 3.58
66a -8.8740 74a -0.6035 1.26

62 singlet∆E (eV): 7.85Osc. strength : 5.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
51a -12.4969 72a -3.1052 1.5
54a -11.8550 72a -3.1052 1.07
58a -10.8557 73a -1.7468 1.63
59a -10.5065 73a -1.7468 10.53
60a -10.3477 74a -0.6035 1.52
61a -10.1992 73a -1.7468 1.36
62a -9.9904 73a -1.7468 5.25
62a -9.9904 75a -0.4754 29.98
63a -9.7617 74a -0.6035 2.99
63a -9.7617 75a -0.4754 13.07

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
62a -9.9904 75a -0.4754 3.87
63a -9.7617 74a -0.6035 1.28
64a -9.6005 75a -0.4754 1.78
69a -7.5938 77a 0.8891 1.06
69a -7.5938 78a 1.1820 74.95
69a -7.5938 79a 1.3598 2.63
69a -7.5938 81a 1.7475 4.9

64 singlet∆E (eV): 7.91Osc. strength : 7.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
52a -12.2198 72a -3.1052 3.39
54a -11.8550 72a -3.1052 1.13
60a -10.3477 75a -0.4754 3.38
63a -9.7617 74a -0.6035 2.92
63a -9.7617 75a -0.4754 6.53
64a -9.6005 74a -0.6035 4.21
64a -9.6005 75a -0.4754 10.11
65a -9.4236 74a -0.6035 2.09
65a -9.4236 75a -0.4754 1.47
66a -8.8740 74a -0.6035 2.58

65 singlet∆E (eV): 7.92Osc. strength : 1.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
50a -12.6185 72a -3.1052 3.93
51a -12.4969 72a -3.1052 1.53
52a -12.2198 72a -3.1052 41.35
53a -12.1277 72a -3.1052 9.34
54a -11.8550 72a -3.1052 8.05
56a -11.4832 72a -3.1052 1.17
70a -7.4133 77a 0.8891 1.17
70a -7.4133 80a 1.5492 18.66
70a -7.4133 81a 1.7475 2.19

66 singlet∆E (eV): 7.96Osc. strength : 2.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
52a -12.2198 72a -3.1052 7.97
53a -12.1277 72a -3.1052 1.75
54a -11.8550 72a -3.1052 5.3
58a -10.8557 73a -1.7468 1.08
59a -10.5065 73a -1.7468 2.45
60a -10.3477 75a -0.4754 1.83
63a -9.7617 75a -0.4754 4.98
64a -9.6005 75a -0.4754 5.74
65a -9.4236 75a -0.4754 1.65
66a -8.8740 75a -0.4754 4.19

67 singlet∆E (eV): 7.98Osc. strength : 1.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
50a -12.6185 72a -3.1052 2.2
51a -12.4969 72a -3.1052 1.26
52a -12.2198 72a -3.1052 10.15
53a -12.1277 72a -3.1052 3.55
54a -11.8550 72a -3.1052 53.3
55a -11.5453 72a -3.1052 2.05
57a -11.3106 73a -1.7468 1.31
58a -10.8557 73a -1.7468 1.18
59a -10.5065 73a -1.7468 3.58
67a -8.3035 77a 0.8891 1.2

68 singlet∆E (eV): 8.01Osc. strength : 6.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -10.3477 75a -0.4754 2
60a -10.3477 76a -0.0091 1.04
61a -10.1992 75a -0.4754 1
63a -9.7617 74a -0.6035 1.16
63a -9.7617 75a -0.4754 9.35
64a -9.6005 75a -0.4754 12.72
65a -9.4236 75a -0.4754 2.93
66a -8.8740 75a -0.4754 9.38
66a -8.8740 76a -0.0091 41.86
70a -7.4133 80a 1.5492 1.74

69 singlet∆E (eV): 8.07Osc. strength : 3.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
51a -12.4969 72a -3.1052 2.54
58a -10.8557 73a -1.7468 1.31
59a -10.5065 73a -1.7468 1.37
69a -7.5938 77a 0.8891 7.24
69a -7.5938 79a 1.3598 3.78
69a -7.5938 80a 1.5492 70.75
69a -7.5938 81a 1.7475 3.17
69a -7.5938 83a 2.0650 1.24
70a -7.4133 79a 1.3598 1.87
70a -7.4133 81a 1.7475 1.61

70 singlet∆E (eV): 8.08Osc. strength : 2.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
51a -12.4969 72a -3.1052 9.16
54a -11.8550 72a -3.1052 3.44
58a -10.8557 73a -1.7468 1.69
59a -10.5065 73a -1.7468 2.12
66a -8.8740 76a -0.0091 1.14
67a -8.3035 77a 0.8891 3.03
68a -8.2006 78a 1.1820 2.52
70a -7.4133 78a 1.1820 2.75
70a -7.4133 79a 1.3598 40.66
70a -7.4133 80a 1.5492 1.66

71 singlet∆E (eV): 8.10Osc. strength : 5.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
51a -12.4969 72a -3.1052 23.78
54a -11.8550 72a -3.1052 2.73
57a -11.3106 73a -1.7468 2.1
58a -10.8557 73a -1.7468 5.23
59a -10.5065 73a -1.7468 8.04
68a -8.2006 77a 0.8891 5.21
68a -8.2006 78a 1.1820 2.5
69a -7.5938 80a 1.5492 6.4
70a -7.4133 78a 1.1820 1.06
70a -7.4133 79a 1.3598 10.14

72 singlet∆E (eV): 8.12Osc. strength : 3.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
63a -9.7617 74a -0.6035 1.62
64a -9.6005 74a -0.6035 6.57
65a -9.4236 74a -0.6035 80.72
68a -8.2006 77a 0.8891 2.48

73 singlet∆E (eV): 8.15Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
51a -12.4969 72a -3.1052 4.92
57a -11.3106 73a -1.7468 1.09
58a -10.8557 73a -1.7468 4.5
59a -10.5065 73a -1.7468 4.11
65a -9.4236 74a -0.6035 3.14
67a -8.3035 77a 0.8891 4.24
68a -8.2006 77a 0.8891 37.97
68a -8.2006 78a 1.1820 9.9
70a -7.4133 79a 1.3598 3.26
70a -7.4133 81a 1.7475 4.29

74 singlet∆E (eV): 8.18Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
51a -12.4969 72a -3.1052 2.04
53a -12.1277 72a -3.1052 1.16
54a -11.8550 72a -3.1052 2.09
68a -8.2006 77a 0.8891 6.13
70a -7.4133 79a 1.3598 1.57
70a -7.4133 81a 1.7475 1.71
71a -6.3635 83a 2.0650 1.58
71a -6.3635 85a 2.3986 4.5
71a -6.3635 86a 2.6749 41.69
71a -6.3635 88a 2.8583 21.27

75 singlet∆E (eV): 8.21Osc. strength : 9.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
51a -12.4969 72a -3.1052 1.01
64a -9.6005 76a -0.0091 1.37
67a -8.3035 77a 0.8891 7.25
69a -7.5938 81a 1.7475 1.2
70a -7.4133 79a 1.3598 16.47
70a -7.4133 80a 1.5492 7.51
70a -7.4133 81a 1.7475 43.82
70a -7.4133 82a 1.7646 4.47

76 singlet∆E (eV): 8.24Osc. strength : 1.34E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -12.8195 72a -3.1052 2.7
51a -12.4969 72a -3.1052 1.61
56a -11.4832 73a -1.7468 1.64
58a -10.8557 73a -1.7468 3.18
62a -9.9904 73a -1.7468 1.29
62a -9.9904 74a -0.6035 1.67
63a -9.7617 73a -1.7468 1.3
63a -9.7617 74a -0.6035 1.66
64a -9.6005 74a -0.6035 3.01
64a -9.6005 76a -0.0091 3.6

77 singlet∆E (eV): 8.25Osc. strength : 1.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -12.8195 72a -3.1052 13.36
50a -12.6185 72a -3.1052 8.35
51a -12.4969 72a -3.1052 6.38
52a -12.2198 72a -3.1052 13.97
53a -12.1277 72a -3.1052 17.21
55a -11.5453 73a -1.7468 4.51
57a -11.3106 73a -1.7468 6.72
65a -9.4236 75a -0.4754 5.13
66a -8.8740 77a 0.8891 3.1
66a -8.8740 78a 1.1820 2.25

78 singlet∆E (eV): 8.26Osc. strength : 8.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -12.8195 72a -3.1052 1.48
56a -11.4832 73a -1.7468 1.92
58a -10.8557 73a -1.7468 4.03
62a -9.9904 74a -0.6035 1.15
64a -9.6005 74a -0.6035 1.94
64a -9.6005 76a -0.0091 3.2
65a -9.4236 75a -0.4754 7.31
68a -8.2006 77a 0.8891 1.61
69a -7.5938 78a 1.1820 4.86
69a -7.5938 79a 1.3598 25.92

79 singlet∆E (eV): 8.26Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -12.8195 72a -3.1052 1.68
50a -12.6185 72a -3.1052 1.48
51a -12.4969 72a -3.1052 2.52
64a -9.6005 75a -0.4754 6.56
65a -9.4236 75a -0.4754 63.41
69a -7.5938 79a 1.3598 5.66
69a -7.5938 81a 1.7475 4.43

80 singlet∆E (eV): 8.28Osc. strength : 3.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
50a -12.6185 72a -3.1052 2.71
52a -12.2198 72a -3.1052 4.35
53a -12.1277 72a -3.1052 34.18
55a -11.5453 73a -1.7468 2.72
56a -11.4832 73a -1.7468 2.14
58a -10.8557 73a -1.7468 2.8
60a -10.3477 73a -1.7468 1.35
60a -10.3477 74a -0.6035 2.27
63a -9.7617 76a -0.0091 3.11
64a -9.6005 74a -0.6035 2.7

81 singlet∆E (eV): 8.29Osc. strength : 2.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
46a -13.2719 72a -3.1052 1.99
51a -12.4969 72a -3.1052 10.71
53a -12.1277 72a -3.1052 19.53
55a -11.5453 73a -1.7468 1.26
56a -11.4832 73a -1.7468 2.71
57a -11.3106 73a -1.7468 12.6
58a -10.8557 73a -1.7468 14.25
60a -10.3477 74a -0.6035 2.32
61a -10.1992 73a -1.7468 1.28
61a -10.1992 74a -0.6035 1.21

82 singlet∆E (eV): 8.31Osc. strength : 2.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
46a -13.2719 72a -3.1052 1.11
49a -12.8195 72a -3.1052 1.43
51a -12.4969 72a -3.1052 3.97
53a -12.1277 72a -3.1052 2.19
56a -11.4832 73a -1.7468 2.27
57a -11.3106 73a -1.7468 2.08
58a -10.8557 73a -1.7468 16.67
59a -10.5065 73a -1.7468 3.64
61a -10.1992 76a -0.0091 1.1
67a -8.3035 77a 0.8891 2.25

83 singlet∆E (eV): 8.35Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -12.8195 72a -3.1052 4.04
51a -12.4969 72a -3.1052 4.08
52a -12.2198 72a -3.1052 1.01
53a -12.1277 72a -3.1052 1.72
57a -11.3106 73a -1.7468 3.04
58a -10.8557 73a -1.7468 12.1
62a -9.9904 74a -0.6035 9.52
63a -9.7617 74a -0.6035 7.1
64a -9.6005 74a -0.6035 10.08
66a -8.8740 77a 0.8891 1.57

84 singlet∆E (eV): 8.36Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -12.8195 72a -3.1052 1.76
66a -8.8740 77a 0.8891 12.8
66a -8.8740 78a 1.1820 8.19
66a -8.8740 80a 1.5492 2.05
67a -8.3035 77a 0.8891 10.63
67a -8.3035 82a 1.7646 1.07
70a -7.4133 79a 1.3598 4.92
70a -7.4133 82a 1.7646 35.33
70a -7.4133 83a 2.0650 2.1
70a -7.4133 85a 2.3986 1.52

85 singlet∆E (eV): 8.38Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -12.8195 72a -3.1052 4.09
50a -12.6185 72a -3.1052 6.88
51a -12.4969 72a -3.1052 1.85
53a -12.1277 72a -3.1052 3.26
55a -11.5453 73a -1.7468 2.07
56a -11.4832 73a -1.7468 1.93
57a -11.3106 73a -1.7468 1.58
58a -10.8557 73a -1.7468 4.39
62a -9.9904 74a -0.6035 6.75
63a -9.7617 74a -0.6035 6.61

86 singlet∆E (eV): 8.39Osc. strength : 4.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -12.8195 72a -3.1052 4.51
51a -12.4969 72a -3.1052 2.88
58a -10.8557 73a -1.7468 1.59
62a -9.9904 74a -0.6035 6.95
63a -9.7617 74a -0.6035 5.83
64a -9.6005 74a -0.6035 8.01
66a -8.8740 77a 0.8891 9.15
66a -8.8740 78a 1.1820 6.09
67a -8.3035 76a -0.0091 1.36
67a -8.3035 78a 1.1820 7.33

87 singlet∆E (eV): 8.43Osc. strength : 8.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -7.5938 79a 1.3598 28.02
69a -7.5938 80a 1.5492 5.12
69a -7.5938 81a 1.7475 40.36
69a -7.5938 82a 1.7646 1.2
69a -7.5938 83a 2.0650 1.15
70a -7.4133 82a 1.7646 1.88
71a -6.3635 86a 2.6749 4.28
71a -6.3635 88a 2.8583 7.36
71a -6.3635 89a 3.0207 2.41

88 singlet∆E (eV): 8.44Osc. strength : 6.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -8.2006 78a 1.1820 1.64
69a -7.5938 79a 1.3598 3.89
69a -7.5938 80a 1.5492 1.12
69a -7.5938 81a 1.7475 8.04
71a -6.3635 86a 2.6749 19.15
71a -6.3635 87a 2.7118 11.86
71a -6.3635 88a 2.8583 41.74
71a -6.3635 91a 3.4256 1.97

89 singlet∆E (eV): 8.44Osc. strength : 4.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
50a -12.6185 72a -3.1052 3.48
56a -11.4832 73a -1.7468 2.25
64a -9.6005 75a -0.4754 1.3
67a -8.3035 78a 1.1820 2.11
68a -8.2006 78a 1.1820 5.29
69a -7.5938 79a 1.3598 1.37
69a -7.5938 81a 1.7475 2.53
70a -7.4133 82a 1.7646 8.93
71a -6.3635 85a 2.3986 1.53
71a -6.3635 87a 2.7118 32.29

90 singlet∆E (eV): 8.49Osc. strength : 5.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -12.8195 72a -3.1052 2.39
50a -12.6185 72a -3.1052 6.65
56a -11.4832 73a -1.7468 1.03
60a -10.3477 75a -0.4754 1.86
62a -9.9904 75a -0.4754 11.39
63a -9.7617 75a -0.4754 7.39
64a -9.6005 75a -0.4754 12.54
67a -8.3035 77a 0.8891 9.34
67a -8.3035 78a 1.1820 18.17
68a -8.2006 77a 0.8891 1.9

91 singlet∆E (eV): 8.51Osc. strength : 6.84E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
50a -12.6185 72a -3.1052 4.97
56a -11.4832 73a -1.7468 1.63
60a -10.3477 75a -0.4754 2.39
62a -9.9904 75a -0.4754 15.13
63a -9.7617 75a -0.4754 11.19
64a -9.6005 75a -0.4754 18.62
65a -9.4236 76a -0.0091 1.93
67a -8.3035 77a 0.8891 4.55
67a -8.3035 78a 1.1820 13.48
68a -8.2006 77a 0.8891 2.73

92 singlet∆E (eV): 8.52Osc. strength : 7.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
46a -13.2719 72a -3.1052 1.35
49a -12.8195 72a -3.1052 18.01
50a -12.6185 72a -3.1052 12.66
51a -12.4969 73a -1.7468 1.01
52a -12.2198 72a -3.1052 2.39
55a -11.5453 73a -1.7468 5.55
56a -11.4832 73a -1.7468 1.21
57a -11.3106 73a -1.7468 2.44
58a -10.8557 73a -1.7468 1.93
67a -8.3035 77a 0.8891 7.1

93 singlet∆E (eV): 8.53Osc. strength : 1.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
46a -13.2719 72a -3.1052 3.57
49a -12.8195 72a -3.1052 3.53
51a -12.4969 72a -3.1052 1.52
56a -11.4832 73a -1.7468 11.76
57a -11.3106 73a -1.7468 5.32
60a -10.3477 74a -0.6035 6.48
61a -10.1992 74a -0.6035 4.84
63a -9.7617 74a -0.6035 2.45
63a -9.7617 75a -0.4754 1.87
63a -9.7617 76a -0.0091 9.91

94 singlet∆E (eV): 8.57Osc. strength : 6.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
47a -13.1715 72a -3.1052 2.16
50a -12.6185 72a -3.1052 21.21
57a -11.3106 73a -1.7468 11.22
62a -9.9904 74a -0.6035 1.71
63a -9.7617 74a -0.6035 2.43
64a -9.6005 76a -0.0091 4.75
65a -9.4236 76a -0.0091 5.31
67a -8.3035 78a 1.1820 3
67a -8.3035 79a 1.3598 2.81
68a -8.2006 78a 1.1820 5.26

95 singlet∆E (eV): 8.58Osc. strength : 5.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -12.8195 72a -3.1052 2.32
50a -12.6185 72a -3.1052 1.43
54a -11.8550 72a -3.1052 1.38
65a -9.4236 76a -0.0091 4.54
67a -8.3035 78a 1.1820 4.67
67a -8.3035 79a 1.3598 5.34
68a -8.2006 78a 1.1820 15.66
68a -8.2006 79a 1.3598 32.43
68a -8.2006 80a 1.5492 1.42
68a -8.2006 81a 1.7475 1.28

96 singlet∆E (eV): 8.63Osc. strength : 4.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
61a -10.1992 74a -0.6035 4.06
64a -9.6005 76a -0.0091 2.26
65a -9.4236 76a -0.0091 2.22
67a -8.3035 79a 1.3598 2.19
68a -8.2006 79a 1.3598 8.02
69a -7.5938 79a 1.3598 1.2
69a -7.5938 82a 1.7646 6.3
70a -7.4133 83a 2.0650 17.83
70a -7.4133 86a 2.6749 1.29
71a -6.3635 90a 3.2467 34.18

97 singlet∆E (eV): 8.64Osc. strength : 3.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -10.3477 74a -0.6035 2.32
60a -10.3477 75a -0.4754 1.41
61a -10.1992 74a -0.6035 16.16
63a -9.7617 74a -0.6035 2.28
64a -9.6005 76a -0.0091 2.64
69a -7.5938 79a 1.3598 4.19
69a -7.5938 82a 1.7646 27.39
69a -7.5938 84a 2.3887 1.38
70a -7.4133 83a 2.0650 26.85
70a -7.4133 86a 2.6749 1.19

98 singlet∆E (eV): 8.65Osc. strength : 7.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -10.5065 74a -0.6035 2.17
60a -10.3477 74a -0.6035 9.31
61a -10.1992 74a -0.6035 1.35
65a -9.4236 76a -0.0091 6.05
68a -8.2006 79a 1.3598 2.24
69a -7.5938 79a 1.3598 2.57
69a -7.5938 82a 1.7646 20.21
69a -7.5938 83a 2.0650 1.58
70a -7.4133 83a 2.0650 17.89
70a -7.4133 86a 2.6749 1.33

99 singlet∆E (eV): 8.67Osc. strength : 4.96E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
48a -13.0282 72a -3.1052 1.62
49a -12.8195 72a -3.1052 2
50a -12.6185 72a -3.1052 2.54
56a -11.4832 73a -1.7468 24.67
57a -11.3106 73a -1.7468 16.32
58a -10.8557 73a -1.7468 1.06
60a -10.3477 74a -0.6035 5.26
61a -10.1992 74a -0.6035 1.68
62a -9.9904 75a -0.4754 1.83
63a -9.7617 74a -0.6035 1.13

100 singlet∆E (eV): 8.69Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -12.8195 72a -3.1052 2.86
50a -12.6185 72a -3.1052 2.68
55a -11.5453 73a -1.7468 2.42
57a -11.3106 73a -1.7468 7.48
58a -10.8557 73a -1.7468 1.46
60a -10.3477 74a -0.6035 6.92
60a -10.3477 75a -0.4754 4.81
61a -10.1992 74a -0.6035 17.78
61a -10.1992 75a -0.4754 4.27
63a -9.7617 74a -0.6035 4.45

Final results

Total Energy -918.08118956 Eh
Nuclear Repulsion 1567.29419196 Eh

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