/Principal_dataset/3l 3l-f-cation_

JOB |

Atomic coordinates [Å]

40
/Principal_dataset/3l 3l-f-cation__TDDFT
S	3.308969	-2.361971	-4.512613
S	-5.519467	1.199738	-0.964344
C	-0.213625	-0.357932	4.949643
N	1.593785	-3.567634	-0.053276
N	-0.793300	1.561663	0.422175
O	0.464585	0.649359	-2.029645
O	-2.614176	-2.664387	-0.904333
C	-0.213784	-1.345213	0.212964
C	1.632745	-0.042171	3.162973
C	1.647425	-0.325170	1.770936
C	0.401511	-0.404237	3.612446
C	0.418079	-0.839344	1.474497
O	-0.346591	-0.894049	2.582105
C	-1.529172	-0.660713	-0.122224
C	-2.611213	-1.388237	-0.617159
C	-1.777653	0.704958	0.072836
N	-3.793385	-0.812740	-0.863873
N	-2.987540	1.222770	-0.188923
C	-4.090975	0.524893	-0.670531
N	2.332659	-2.861234	-2.102938
C	2.443007	-2.017391	-3.201253
C	1.580187	-2.640456	-1.009810
N	1.753502	-0.837290	-3.001872
C	0.785442	-1.474964	-0.922650
C	0.980860	-0.548644	-1.942211
H	2.168165	-4.392760	-0.138116
H	-1.767795	-3.099749	-0.749916
H	0.106271	1.005678	-1.194425
H	-1.026474	2.526706	0.614686
H	-0.508540	-2.377399	0.458822
H	2.425582	0.370179	3.767696
H	2.468721	-0.172981	1.086505
H	1.861964	-0.130428	-3.721283
H	2.904653	-3.694389	-2.175634
H	-3.170032	2.207974	-0.036436
H	-4.547246	-1.390131	-1.222814
H	-0.031600	1.188676	0.986081
H	1.306263	-3.334855	0.883356
O	0.376524	0.098860	5.885768
H	-1.238828	-0.767944	5.021168

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
S1	C21	1.608817
S2	C19	1.606963
C3	O39	1.197190
C3	H40	1.106466
C3	C11	1.472628
N4	C22	1.332217
N4	H26	1.008932
N4	H38	1.007042
N5	H37	1.018477
N5	H29	1.011305
N5	C16	1.350900
O6	C25	1.307439
O6	H28	0.976189
O7	C15	1.308066
O7	H27	0.964233
C8	C14	1.520242
C8	H30	1.101243
C8	C12	1.498873
C8	C24	1.518192
C9	C10	1.420588
C9	C11	1.359800
C9	H31	1.079033
C10	C12	1.365116
C10	H32	1.079877
C11	O13	1.364249
C12	O13	1.347037
C14	C15	1.394656
C14	C16	1.401731
C15	N17	1.337758
C16	N18	1.341817
N17	H36	1.015148
N17	C19	1.383909
N18	H35	1.013500
N18	C19	1.391599
N20	C22	1.345320
N20	H34	1.013217
N20	C21	1.389440
C21	N23	1.381234
C22	C24	1.413361
N23	H33	1.014382
N23	C25	1.342823
C24	C25	1.391316

Total SCF energy

	Value	Units
Total Energy	-1965.77628923	Eh
Nuclear Repulsion	2711.21964496	Eh
Electronic Energy	-4676.99593419	Eh
One Electron Energy	-8035.21624570	Eh
Two Electron Energy	3358.22031151	Eh
Potential Energy	-3924.44277885	Eh
Kinetic Energy	1958.66648962	Eh
Virial Ratio	2.00362992

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	5.48616	-4.94851	0.53765
y	-1.38890	0.38375	-1.00515
z	6.34501	-7.25298	-0.90797
μ [Debye]			3.70423

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root	Spin	Total energy (au)	∆E (eV)	∆E (cm-1)	nm	osc. strength	Transition dipole moment
Root	Spin	Total energy (au)	∆E (eV)	∆E (cm-1)	nm	osc. strength	x	y	z	Total
GS	Singlet	-72.241972	0.00	0	0.0000
1	singlet	-72.117781	3.38	27256	366.889	1.27E-04	1.25E-02	2.16E-02	-3.01E-02	3.92E-02
2	singlet	-72.117132	3.40	27399	364.980	3.23E-05	-1.00E-02	1.50E-02	7.90E-03	1.97E-02
3	singlet	-72.115919	3.43	27665	361.469	2.65E-05	-1.56E-02	7.84E-03	2.99E-03	1.78E-02
4	singlet	-72.115726	3.44	27708	360.915	2.37E-05	-1.07E-02	-6.59E-03	1.11E-02	1.67E-02
5	singlet	-72.113403	3.50	28217	354.395	1.31E-04	-2.41E-02	-2.87E-02	1.08E-02	3.91E-02
6	singlet	-72.109443	3.61	29087	343.805	1.35E-02	-4.10E-02	-3.87E-01	-3.68E-02	3.91E-01
7	singlet	-72.109046	3.62	29174	342.777	3.99E-04	5.71E-02	1.33E-02	3.26E-02	6.71E-02
8	singlet	-72.103767	3.76	30332	329.685	1.25E-02	-1.38E-01	1.99E-01	-2.77E-01	3.69E-01
9	singlet	-72.102282	3.80	30658	326.181	2.32E-04	-4.58E-02	-1.98E-02	-1.25E-03	5.00E-02
10	singlet	-72.100064	3.86	31145	321.081	3.00E-03	-5.68E-02	-1.54E-01	-6.86E-02	1.78E-01
11	singlet	-72.095073	4.00	32240	310.172	1.79E-03	5.70E-02	1.78E-02	-1.21E-01	1.35E-01
12	singlet	-72.094128	4.02	32448	308.190	3.95E-03	-2.22E-02	1.18E-02	1.98E-01	2.00E-01
13	singlet	-72.089626	4.15	33436	299.082	5.29E-03	9.55E-02	6.34E-02	1.97E-01	2.28E-01
14	singlet	-72.088114	4.19	33768	296.144	2.93E-04	-2.73E-02	3.10E-03	-4.59E-02	5.34E-02
15	singlet	-72.082116	4.35	35084	285.033	1.82E-03	5.96E-02	-3.00E-02	-1.12E-01	1.30E-01
16	singlet	-72.079251	4.43	35713	280.013	1.74E-03	9.97E-02	-4.53E-02	-6.40E-02	1.26E-01
17	singlet	-72.076845	4.49	36241	275.933	1.31E-03	-9.54E-02	5.35E-02	-2.15E-03	1.09E-01
18	singlet	-72.074595	4.55	36735	272.224	1.19E-01	-9.59E-01	3.64E-01	1.24E-01	1.03
19	singlet	-72.071754	4.63	37358	267.680	6.65E-03	-1.72E-01	7.89E-02	1.50E-01	2.42E-01
20	singlet	-72.068032	4.73	38175	261.952	8.62E-03	-1.28E-01	1.46E-02	-2.39E-01	2.72E-01
21	singlet	-72.066820	4.77	38441	260.140	1.52E-02	1.19E-01	-1.07E-01	-3.23E-01	3.61E-01
22	singlet	-72.065969	4.79	38628	258.882	1.61E-01	-4.32E-01	2.65E-01	1.05	1.17
23	singlet	-72.064194	4.84	39017	256.298	2.63E-04	-1.79E-02	-8.72E-03	4.27E-02	4.72E-02
24	singlet	-72.060471	4.94	39835	251.040	6.73E-02	1.94E-01	-1.79E-01	-6.97E-01	7.46E-01
25	singlet	-72.059798	4.96	39982	250.113	8.83E-03	2.36E-01	-5.68E-02	-1.16E-01	2.69E-01
26	singlet	-72.056801	5.04	40640	246.065	1.72E-01	-1.05	3.88E-01	-3.62E-01	1.18
27	singlet	-72.053552	5.13	41353	241.822	2.00E-01	1.17	-4.43E-01	1.01E-01	1.26
28	singlet	-72.048186	5.27	42531	235.125	7.20E-01	-1.43	6.80E-01	1.74	2.36
29	singlet	-72.046120	5.33	42984	232.646	2.04E-01	3.84E-01	-1.13E-01	1.18	1.25
30	singlet	-72.045991	5.33	43013	232.492	2.59E-01	-9.25E-01	3.11E-01	-1.01	1.40
31	singlet	-72.042847	5.42	43703	228.822	7.66E-02	-2.83E-01	1.33E-01	6.92E-01	7.60E-01
32	singlet	-72.042288	5.43	43825	228.181	3.54E-02	-1.56E-01	-8.18E-03	4.91E-01	5.16E-01
33	singlet	-72.041546	5.45	43988	227.336	6.64E-03	1.75E-01	1.37E-01	-7.86E-03	2.22E-01
34	singlet	-72.038488	5.54	44659	223.920	1.32E-02	1.26E-01	-1.35E-01	2.52E-01	3.13E-01
35	singlet	-72.037226	5.57	44936	222.540	1.20E-02	5.76E-02	1.29E-02	2.91E-01	2.97E-01
36	singlet	-72.035443	5.62	45328	220.619	3.12E-02	3.56E-01	-3.14E-01	-3.77E-02	4.76E-01
37	singlet	-72.031960	5.71	46092	216.959	3.41E-02	3.26E-01	-1.82E-01	-3.22E-01	4.94E-01
38	singlet	-72.031356	5.73	46225	216.337	5.33E-02	-3.87E-01	1.64E-01	4.50E-01	6.16E-01
39	singlet	-72.029806	5.77	46565	214.757	3.24E-03	-6.13E-02	-6.13E-02	1.24E-01	1.51E-01
40	singlet	-72.026558	5.86	47278	211.519	4.69E-02	1.85E-01	-3.98E-03	5.40E-01	5.71E-01
41	singlet	-72.024444	5.92	47742	209.463	3.64E-02	-4.21E-01	-1.57E-01	-2.19E-01	5.01E-01
42	singlet	-72.021705	5.99	48343	206.858	5.29E-02	1.61E-01	-5.47E-01	1.88E-01	6.00E-01
43	singlet	-72.020390	6.03	48631	205.630	7.16E-02	-6.47E-01	8.45E-02	-2.42E-01	6.96E-01
44	singlet	-72.019224	6.06	48887	204.554	4.74E-02	2.01E-01	5.17E-01	-1.05E-01	5.65E-01
45	singlet	-72.017264	6.11	49317	202.770	5.99E-04	3.31E-02	-1.69E-02	-5.11E-02	6.32E-02
46	singlet	-72.016847	6.13	49409	202.394	2.01E-02	2.58E-01	-2.47E-01	7.84E-02	3.66E-01
47	singlet	-72.015409	6.16	49724	201.110	1.20E-01	4.04E-01	7.83E-01	1.40E-01	8.92E-01
48	singlet	-72.015040	6.18	49805	200.783	2.49E-02	-3.15E-02	-3.65E-01	1.72E-01	4.05E-01
49	singlet	-72.014689	6.18	49883	200.473	2.46E-03	1.15E-01	4.84E-02	2.54E-02	1.27E-01
50	singlet	-72.012646	6.24	50331	198.687	3.51E-02	-1.70E-01	-2.53E-01	3.69E-01	4.79E-01
51	singlet	-72.010887	6.29	50717	197.174	9.12E-03	-1.87E-03	-1.64E-01	1.79E-01	2.43E-01
52	singlet	-72.008866	6.34	51161	195.465	3.35E-03	1.04E-01	1.03E-01	8.09E-04	1.46E-01
53	singlet	-72.007418	6.38	51478	194.258	2.22E-02	6.12E-02	-3.71E-01	-2.33E-02	3.77E-01
54	singlet	-72.006841	6.40	51605	193.782	1.01E-02	1.17E-01	-1.16E-01	1.93E-01	2.54E-01
55	singlet	-72.006570	6.41	51664	193.559	1.36E-02	-9.13E-02	2.59E-01	1.06E-01	2.95E-01
56	singlet	-72.006109	6.42	51766	193.180	5.63E-03	9.95E-02	-1.36E-01	-8.49E-02	1.89E-01
57	singlet	-72.004815	6.45	52050	192.127	5.25E-02	1.04E-01	4.20E-01	-3.80E-01	5.76E-01
58	singlet	-72.004701	6.46	52075	192.034	9.63E-03	7.57E-03	-4.72E-02	-2.42E-01	2.46E-01
59	singlet	-72.003087	6.50	52429	190.737	1.49E-02	2.75E-01	-3.57E-03	-1.33E-01	3.06E-01
60	singlet	-72.002388	6.52	52582	190.180	1.43E-02	2.84E-01	-2.94E-02	8.92E-02	2.99E-01
61	singlet	-72.002119	6.53	52641	189.967	2.04E-02	3.49E-01	6.82E-02	-2.75E-02	3.57E-01
62	singlet	-72.001428	6.55	52793	189.421	1.44E-02	-3.99E-02	-1.97E-03	-2.97E-01	2.99E-01
63	singlet	-71.999569	6.60	53201	187.968	7.88E-03	7.23E-03	2.19E-01	-2.40E-02	2.20E-01
64	singlet	-71.998757	6.62	53379	187.341	1.44E-02	-1.70E-02	-1.03E-01	2.79E-01	2.98E-01
65	singlet	-71.997747	6.65	53601	186.566	2.59E-03	5.78E-02	-1.62E-03	-1.12E-01	1.26E-01
66	singlet	-71.996055	6.69	53972	185.282	1.78E-02	-7.17E-03	-2.76E-01	-1.80E-01	3.29E-01
67	singlet	-71.995803	6.70	54028	185.093	5.13E-03	1.49E-01	1.69E-02	9.35E-02	1.76E-01
68	singlet	-71.994505	6.73	54312	184.122	1.93E-02	1.60E-01	-9.38E-02	2.87E-01	3.42E-01
69	singlet	-71.994176	6.74	54385	183.878	2.29E-02	3.11E-01	-8.53E-02	-1.87E-01	3.72E-01
70	singlet	-71.993325	6.77	54571	183.248	5.60E-03	-1.26E-01	-1.25E-01	4.59E-02	1.83E-01
71	singlet	-71.990848	6.83	55115	181.441	2.65E-03	3.76E-02	5.40E-02	-1.07E-01	1.25E-01
72	singlet	-71.990657	6.84	55157	181.302	6.37E-03	-7.05E-02	-4.41E-02	1.76E-01	1.95E-01
73	singlet	-71.990162	6.85	55266	180.946	7.76E-03	-1.59E-01	-1.43E-01	-3.22E-03	2.15E-01
74	singlet	-71.989604	6.87	55388	180.546	1.27E-03	7.03E-02	4.66E-02	-2.12E-02	8.70E-02
75	singlet	-71.989280	6.88	55459	180.315	1.28E-02	-2.32E-01	1.36E-01	6.00E-02	2.75E-01
76	singlet	-71.988980	6.88	55525	180.101	8.16E-03	1.78E-01	1.07E-01	6.94E-02	2.20E-01
77	singlet	-71.987665	6.92	55814	179.169	4.22E-02	-4.81E-01	4.83E-03	1.32E-01	4.99E-01
78	singlet	-71.987382	6.93	55876	178.970	2.87E-02	-3.52E-01	2.10E-01	-2.58E-02	4.11E-01
79	singlet	-71.985339	6.98	56324	177.546	1.82E-02	1.60E-01	-2.67E-01	-9.77E-02	3.26E-01
80	singlet	-71.985116	6.99	56373	177.391	8.79E-03	-1.80E-01	1.30E-01	3.95E-02	2.26E-01
81	singlet	-71.984532	7.01	56501	176.989	3.73E-02	-4.52E-01	5.89E-02	-9.76E-02	4.66E-01
82	singlet	-71.983342	7.04	56762	176.175	7.46E-02	5.31E-01	-5.07E-02	3.83E-01	6.57E-01
83	singlet	-71.982974	7.05	56843	175.925	5.62E-02	4.59E-01	9.89E-02	-3.23E-01	5.70E-01
84	singlet	-71.982564	7.06	56933	175.646	3.55E-02	-3.26E-01	4.05E-02	3.12E-01	4.53E-01
85	singlet	-71.981398	7.09	57189	174.860	9.17E-03	-1.13E-01	-9.80E-02	1.74E-01	2.29E-01
86	singlet	-71.980783	7.11	57324	174.448	2.53E-02	-1.69E-01	3.24E-02	3.40E-01	3.81E-01
87	singlet	-71.980733	7.11	57335	174.415	3.66E-03	6.60E-02	-1.29E-01	-5.76E-03	1.45E-01
88	singlet	-71.978471	7.17	57831	172.918	1.04E-01	6.89E-01	5.72E-02	3.38E-01	7.70E-01
89	singlet	-71.978243	7.18	57881	172.769	1.00E-02	1.67E-02	-1.47E-01	-1.87E-01	2.39E-01
90	singlet	-71.977400	7.20	58067	172.218	1.30E-02	-2.48E-02	-9.40E-02	2.54E-01	2.72E-01
91	singlet	-71.976321	7.23	58303	171.519	1.20E-02	-1.19E-01	1.24E-01	1.95E-01	2.60E-01
92	singlet	-71.976182	7.23	58334	171.429	1.72E-03	-2.93E-02	8.72E-03	9.37E-02	9.85E-02
93	singlet	-71.975635	7.25	58454	171.077	7.76E-03	-6.64E-03	-2.02E-01	-5.26E-02	2.09E-01
94	singlet	-71.974668	7.27	58666	170.458	3.61E-02	-3.41E-01	9.17E-02	-2.78E-01	4.50E-01
95	singlet	-71.974393	7.28	58726	170.283	2.12E-02	-2.84E-01	5.42E-02	-1.87E-01	3.44E-01
96	singlet	-71.973700	7.30	58879	169.843	2.69E-02	2.12E-01	-2.18E-01	-2.40E-01	3.88E-01
97	singlet	-71.973221	7.31	58984	169.540	1.45E-03	4.13E-02	-7.02E-02	-3.84E-02	9.00E-02
98	singlet	-71.972947	7.32	59044	169.367	1.09E-02	1.97E-01	-3.54E-02	1.44E-01	2.47E-01
99	singlet	-71.972728	7.33	59092	169.230	1.65E-02	2.15E-01	7.67E-02	1.99E-01	3.03E-01
100	singlet	-71.971917	7.35	59270	168.722	1.56E-02	2.02E-01	-1.95E-01	-8.68E-02	2.94E-01
101	singlet	-71.971486	7.36	59365	168.452	4.13E-02	1.93E-01	-3.22E-01	2.96E-01	4.78E-01
102	singlet	-71.969486	7.41	59803	167.216	1.55E-02	-1.93E-01	4.25E-02	2.15E-01	2.92E-01
103	singlet	-71.969186	7.42	59869	167.032	1.82E-02	-2.06E-01	-1.84E-02	2.39E-01	3.16E-01
104	singlet	-71.968941	7.43	59923	166.882	4.93E-03	-1.04E-01	7.49E-02	1.02E-01	1.64E-01
105	singlet	-71.968688	7.44	59979	166.728	1.30E-02	-1.83E-01	1.87E-01	5.26E-02	2.67E-01
106	singlet	-71.968532	7.44	60013	166.633	2.64E-03	6.59E-02	-1.32E-02	-9.98E-02	1.20E-01
107	singlet	-71.968245	7.45	60076	166.458	6.38E-02	-3.84E-01	4.43E-01	7.22E-02	5.91E-01
108	singlet	-71.967052	7.48	60338	165.736	1.56E-02	1.37E-02	2.90E-01	-3.21E-02	2.92E-01
109	singlet	-71.965975	7.51	60574	165.089	1.87E-01	2.26E-01	9.62E-01	2.03E-01	1.00
110	singlet	-71.965291	7.53	60724	164.681	2.63E-02	-1.09E-01	1.86E-01	3.09E-01	3.77E-01
111	singlet	-71.965110	7.53	60764	164.573	6.34E-03	-3.69E-02	8.63E-02	1.59E-01	1.85E-01
112	singlet	-71.964440	7.55	60911	164.176	2.76E-03	-7.09E-02	-2.67E-02	-9.58E-02	1.22E-01
113	singlet	-71.963992	7.56	61009	163.912	1.20E-01	-3.26E-01	6.64E-01	3.23E-01	8.07E-01
114	singlet	-71.963784	7.57	61055	163.789	2.30E-02	2.06E-02	2.54E-01	2.42E-01	3.52E-01
115	singlet	-71.963244	7.58	61173	163.472	5.43E-02	2.53E-01	4.19E-01	-2.28E-01	5.40E-01
116	singlet	-71.962515	7.60	61333	163.045	3.31E-02	-1.27E-01	3.86E-01	-1.10E-01	4.21E-01
117	singlet	-71.961610	7.63	61532	162.519	2.30E-02	1.54E-01	3.01E-01	-9.38E-02	3.51E-01
118	singlet	-71.960467	7.66	61783	161.859	4.77E-02	-4.95E-01	-4.40E-03	9.23E-02	5.04E-01
119	singlet	-71.960187	7.67	61844	161.698	5.44E-03	-1.01E-01	1.01E-01	-9.19E-02	1.70E-01
120	singlet	-71.959411	7.69	62015	161.254	9.85E-04	-3.70E-02	2.44E-02	-5.70E-02	7.23E-02
121	singlet	-71.958994	7.70	62106	161.016	1.84E-03	4.16E-02	-4.50E-02	7.74E-02	9.88E-02
122	singlet	-71.958731	7.71	62164	160.867	1.84E-03	7.68E-02	-4.92E-02	-3.78E-02	9.88E-02
123	singlet	-71.958191	7.72	62282	160.561	5.08E-03	1.44E-01	2.14E-02	7.43E-02	1.64E-01
124	singlet	-71.957024	7.75	62539	159.903	1.06E-02	1.53E-01	-3.38E-02	-1.76E-01	2.36E-01
125	singlet	-71.956959	7.76	62553	159.866	1.48E-02	-2.09E-01	-7.93E-02	-1.67E-01	2.79E-01
126	singlet	-71.956246	7.77	62709	159.468	1.05E-02	9.11E-02	-1.46E-01	1.60E-01	2.35E-01
127	singlet	-71.956171	7.78	62726	159.426	2.86E-02	-3.86E-01	-1.94E-02	1.18E-02	3.87E-01
128	singlet	-71.954538	7.82	63084	158.520	9.36E-03	2.06E-01	-8.77E-03	-7.82E-02	2.21E-01
129	singlet	-71.954312	7.83	63134	158.396	4.31E-04	1.22E-03	-1.60E-03	4.73E-02	4.74E-02
130	singlet	-71.954264	7.83	63144	158.369	6.24E-02	2.92E-01	3.71E-01	-3.19E-01	5.70E-01
131	singlet	-71.953624	7.85	63285	158.018	5.02E-03	-1.29E-01	9.61E-02	1.48E-02	1.61E-01
132	singlet	-71.953507	7.85	63310	157.954	1.68E-02	-8.41E-02	-6.01E-02	2.77E-01	2.96E-01
133	singlet	-71.953200	7.86	63378	157.785	2.18E-03	-1.03E-01	2.27E-02	-9.69E-03	1.06E-01
134	singlet	-71.952809	7.87	63464	157.572	8.27E-03	9.08E-02	-1.50E-01	-1.09E-01	2.07E-01
135	singlet	-71.952559	7.88	63519	157.436	6.98E-02	2.77E-01	-4.28E-01	3.18E-01	6.01E-01
136	singlet	-71.952022	7.89	63636	157.144	3.68E-03	-7.52E-02	1.14E-01	-1.52E-02	1.38E-01
137	singlet	-71.951806	7.90	63684	157.027	4.00E-03	3.00E-02	-1.36E-01	3.34E-02	1.43E-01
138	singlet	-71.951554	7.90	63739	156.891	1.59E-02	-2.37E-01	1.14E-01	-1.15E-01	2.87E-01
139	singlet	-71.951233	7.91	63810	156.718	2.23E-02	7.23E-02	3.14E-01	-1.06E-01	3.39E-01
140	singlet	-71.951110	7.91	63836	156.652	7.40E-03	6.03E-02	1.70E-01	-7.49E-02	1.95E-01
141	singlet	-71.949518	7.96	64186	155.799	1.34E-02	7.96E-02	2.65E-02	2.48E-01	2.62E-01
142	singlet	-71.949280	7.96	64238	155.672	2.80E-03	-8.50E-02	-3.62E-02	7.62E-02	1.19E-01
143	singlet	-71.949090	7.97	64280	155.571	1.13E-02	6.75E-02	2.29E-01	3.17E-02	2.41E-01
144	singlet	-71.947181	8.02	64699	154.564	1.88E-02	-4.09E-02	2.49E-01	-1.78E-01	3.09E-01
145	singlet	-71.946660	8.04	64813	154.291	1.51E-02	-1.28E-01	-1.83E-01	-1.62E-01	2.77E-01
146	singlet	-71.946217	8.05	64910	154.060	3.93E-02	2.82E-02	-3.01E-01	3.28E-01	4.46E-01
147	singlet	-71.945608	8.06	65044	153.744	2.78E-03	-8.98E-02	6.75E-02	3.81E-02	1.18E-01
148	singlet	-71.945206	8.08	65132	153.535	2.36E-04	2.04E-02	-1.03E-03	-2.78E-02	3.44E-02
149	singlet	-71.944785	8.09	65225	153.318	4.28E-03	-5.53E-02	-1.18E-01	6.75E-02	1.47E-01
150	singlet	-71.944491	8.09	65289	153.166	1.47E-03	-6.81E-02	-2.34E-02	4.72E-02	8.62E-02
151	singlet	-71.944306	8.10	65330	153.071	6.47E-03	-7.82E-02	-1.59E-01	3.05E-02	1.80E-01
152	singlet	-71.943837	8.11	65433	152.830	7.83E-04	3.96E-03	-4.98E-02	3.80E-02	6.27E-02
153	singlet	-71.942828	8.14	65654	152.315	1.09E-02	-3.25E-02	2.31E-01	-7.97E-03	2.34E-01
154	singlet	-71.942353	8.15	65759	152.073	7.16E-03	-1.82E-01	-1.72E-03	-4.99E-02	1.89E-01
155	singlet	-71.941937	8.16	65850	151.863	1.42E-03	-7.71E-02	-1.01E-02	-3.27E-02	8.44E-02
156	singlet	-71.941604	8.17	65923	151.694	2.17E-02	2.93E-01	-3.14E-02	-1.45E-01	3.29E-01
157	singlet	-71.941295	8.18	65991	151.538	4.98E-03	4.31E-02	-2.18E-02	1.50E-01	1.57E-01
158	singlet	-71.940936	8.19	66069	151.358	1.20E-02	1.65E-01	7.30E-02	1.65E-01	2.45E-01
159	singlet	-71.940808	8.19	66098	151.293	4.40E-03	1.17E-01	2.29E-02	8.68E-02	1.48E-01
160	singlet	-71.940359	8.21	66196	151.068	5.70E-02	-2.66E-01	-4.36E-01	-1.49E-01	5.32E-01
161	singlet	-71.939530	8.23	66378	150.654	1.48E-02	-1.21E-01	1.97E-01	1.40E-01	2.71E-01
162	singlet	-71.939007	8.24	66493	150.394	1.31E-02	7.27E-02	1.08E-01	2.19E-01	2.55E-01
163	singlet	-71.938868	8.25	66523	150.325	2.57E-02	3.05E-01	1.42E-01	-1.16E-01	3.56E-01
164	singlet	-71.938548	8.26	66594	150.166	1.06E-02	1.18E-01	-8.01E-02	1.78E-01	2.29E-01
165	singlet	-71.938428	8.26	66620	150.107	1.87E-02	-5.67E-02	2.91E-01	-6.80E-02	3.04E-01
166	singlet	-71.937948	8.27	66725	149.870	3.87E-04	5.00E-03	-3.46E-02	2.62E-02	4.37E-02
167	singlet	-71.937338	8.29	66859	149.570	9.05E-03	-8.61E-02	-1.50E-01	1.20E-01	2.11E-01
168	singlet	-71.936932	8.30	66948	149.371	3.11E-03	-5.65E-02	-4.01E-02	1.02E-01	1.23E-01
169	singlet	-71.936276	8.32	67092	149.050	3.34E-03	8.52E-02	-9.07E-02	-3.05E-02	1.28E-01
170	singlet	-71.935947	8.33	67164	148.890	1.06E-02	-3.86E-02	1.39E-01	1.77E-01	2.28E-01
171	singlet	-71.935771	8.33	67203	148.805	2.43E-02	3.24E-01	-1.82E-02	1.18E-01	3.45E-01
172	singlet	-71.935467	8.34	67270	148.657	1.94E-03	3.37E-03	-1.55E-02	-9.63E-02	9.76E-02
173	singlet	-71.935377	8.34	67290	148.613	2.71E-02	-4.96E-02	3.13E-01	-1.79E-01	3.64E-01
174	singlet	-71.935074	8.35	67356	148.466	2.79E-02	3.59E-01	-6.99E-02	-4.92E-02	3.69E-01
175	singlet	-71.934259	8.37	67535	148.073	8.16E-03	-3.33E-02	-1.48E-02	-1.96E-01	1.99E-01
176	singlet	-71.934129	8.38	67563	148.011	3.58E-03	4.56E-02	-1.04E-01	6.71E-02	1.32E-01
177	singlet	-71.933861	8.38	67622	147.882	8.63E-03	6.42E-02	1.52E-01	-1.21E-01	2.05E-01
178	singlet	-71.933761	8.39	67644	147.834	1.09E-02	4.02E-02	-9.31E-02	-2.06E-01	2.30E-01
179	singlet	-71.933517	8.39	67698	147.717	6.44E-03	9.34E-02	-8.85E-02	-1.21E-01	1.77E-01
180	singlet	-71.933217	8.40	67763	147.574	1.68E-02	2.00E-01	1.73E-01	-1.07E-01	2.86E-01
181	singlet	-71.932700	8.42	67877	147.327	4.52E-03	-1.15E-01	4.36E-02	8.24E-02	1.48E-01
182	singlet	-71.932389	8.42	67945	147.179	4.23E-02	-3.01E-01	-7.00E-02	3.30E-01	4.52E-01
183	singlet	-71.931897	8.44	68053	146.945	3.28E-03	5.00E-02	-9.38E-02	-6.79E-02	1.26E-01
184	singlet	-71.931775	8.44	68080	146.887	8.85E-03	-1.68E-01	-9.20E-02	7.63E-02	2.06E-01
185	singlet	-71.930978	8.46	68255	146.511	5.05E-03	8.65E-02	-3.15E-02	-1.26E-01	1.56E-01
186	singlet	-71.930198	8.48	68426	146.144	2.23E-02	-3.16E-01	-8.48E-02	4.66E-03	3.27E-01
187	singlet	-71.929917	8.49	68488	146.013	3.27E-02	2.34E-01	-1.15E-01	-2.98E-01	3.96E-01
188	singlet	-71.929047	8.52	68679	145.607	1.12E-03	-6.89E-02	-1.09E-02	-2.31E-02	7.34E-02
189	singlet	-71.928737	8.52	68747	145.463	6.72E-03	1.14E-01	-1.21E-01	6.46E-02	1.79E-01
190	singlet	-71.928247	8.54	68854	145.236	2.32E-02	-1.10E-01	-2.99E-01	9.61E-02	3.33E-01
191	singlet	-71.927167	8.57	69091	144.737	2.64E-03	7.25E-02	-4.35E-02	-7.37E-02	1.12E-01
192	singlet	-71.926974	8.57	69134	144.649	3.86E-03	4.48E-02	-1.01E-01	-7.74E-02	1.35E-01
193	singlet	-71.926684	8.58	69197	144.516	5.39E-03	1.56E-01	-3.23E-02	1.02E-02	1.60E-01
194	singlet	-71.926293	8.59	69283	144.337	1.02E-02	1.58E-01	-1.28E-01	-8.61E-02	2.21E-01
195	singlet	-71.925728	8.61	69407	144.079	6.32E-03	1.54E-01	4.59E-02	6.24E-02	1.73E-01
196	singlet	-71.925028	8.62	69561	143.761	2.78E-02	2.83E-01	-1.95E-01	1.15E-01	3.63E-01
197	singlet	-71.924651	8.63	69644	143.590	3.07E-04	4.74E-03	3.05E-02	-2.23E-02	3.80E-02
198	singlet	-71.924365	8.64	69706	143.460	3.19E-03	-1.46E-02	-1.21E-01	3.71E-03	1.22E-01
199	singlet	-71.924192	8.65	69744	143.382	5.88E-04	7.32E-03	-2.25E-02	4.70E-02	5.27E-02
200	singlet	-71.923898	8.66	69809	143.250	1.00E-02	-7.43E-02	-1.14E-01	-1.69E-01	2.17E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.38Osc. strength : 1.27E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-13.1425	101a	-8.7610	85.66
98a	-13.1425	102a	-8.4558	1.43
98a	-13.1425	103a	-8.1041	10.04
98a	-13.1425	104a	-7.9059	1.59

2 singlet∆E (eV): 3.40Osc. strength : 3.23E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-12.9428	101a	-8.7610	5.71
100a	-12.9428	102a	-8.4558	3.24
100a	-12.9428	104a	-7.9059	13.79
100a	-12.9428	105a	-7.6825	66.8
100a	-12.9428	106a	-6.9480	3.23
100a	-12.9428	107a	-6.3402	1.1
100a	-12.9428	108a	-6.0878	2.53

3 singlet∆E (eV): 3.43Osc. strength : 2.65E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.0028	101a	-8.7610	1.12
99a	-13.0028	102a	-8.4558	8.34
99a	-13.0028	103a	-8.1041	23.03
99a	-13.0028	104a	-7.9059	58.86
99a	-13.0028	105a	-7.6825	7.12

4 singlet∆E (eV): 3.44Osc. strength : 2.37E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-13.1425	101a	-8.7610	10.02
98a	-13.1425	102a	-8.4558	5.33
98a	-13.1425	103a	-8.1041	71.5
98a	-13.1425	104a	-7.9059	9.51
98a	-13.1425	105a	-7.6825	1.25

5 singlet∆E (eV): 3.50Osc. strength : 1.31E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.0028	101a	-8.7610	32.22
99a	-13.0028	102a	-8.4558	58.24
99a	-13.0028	104a	-7.9059	8.3

6 singlet∆E (eV): 3.61Osc. strength : 1.35E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-13.5700	101a	-8.7610	14
95a	-13.5700	102a	-8.4558	1.16
96a	-13.4310	101a	-8.7610	6.86
96a	-13.4310	102a	-8.4558	1.25
97a	-13.2176	101a	-8.7610	72.31
100a	-12.9428	101a	-8.7610	2.27

7 singlet∆E (eV): 3.62Osc. strength : 3.99E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-13.4310	101a	-8.7610	1.1
97a	-13.2176	101a	-8.7610	1.07
100a	-12.9428	101a	-8.7610	90.49
100a	-12.9428	102a	-8.4558	1.08
100a	-12.9428	105a	-7.6825	3.61

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

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-13.5700	101a	-8.7610	9.28
96a	-13.4310	101a	-8.7610	15.94
96a	-13.4310	102a	-8.4558	18.79
97a	-13.2176	101a	-8.7610	4.63
97a	-13.2176	102a	-8.4558	43.03
100a	-12.9428	102a	-8.4558	4.71

9 singlet∆E (eV): 3.80Osc. strength : 2.32E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.0028	101a	-8.7610	66.34
99a	-13.0028	102a	-8.4558	32.45

10 singlet∆E (eV): 3.86Osc. strength : 3.00E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-13.5700	101a	-8.7610	69.6
95a	-13.5700	102a	-8.4558	1.79
96a	-13.4310	101a	-8.7610	15.42
96a	-13.4310	102a	-8.4558	1.89
97a	-13.2176	101a	-8.7610	8.21
97a	-13.2176	102a	-8.4558	1.28

11 singlet∆E (eV): 4.00Osc. strength : 1.79E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-13.4310	101a	-8.7610	32.34
96a	-13.4310	102a	-8.4558	1.13
97a	-13.2176	101a	-8.7610	5.93
97a	-13.2176	102a	-8.4558	1.98
100a	-12.9428	102a	-8.4558	54.42
100a	-12.9428	105a	-7.6825	1.77

12 singlet∆E (eV): 4.02Osc. strength : 3.95E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-13.5700	101a	-8.7610	1.48
96a	-13.4310	101a	-8.7610	25.94
97a	-13.2176	101a	-8.7610	4.5
97a	-13.2176	102a	-8.4558	31.08
100a	-12.9428	102a	-8.4558	33

13 singlet∆E (eV): 4.15Osc. strength : 5.29E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-13.4310	101a	-8.7610	1.5
96a	-13.4310	102a	-8.4558	71.4
97a	-13.2176	101a	-8.7610	1.36
97a	-13.2176	102a	-8.4558	14.59
98a	-13.1425	102a	-8.4558	5.83
100a	-12.9428	102a	-8.4558	2.62

14 singlet∆E (eV): 4.19Osc. strength : 2.93E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-13.4310	102a	-8.4558	3.05
97a	-13.2176	102a	-8.4558	4.23
98a	-13.1425	101a	-8.7610	3.39
98a	-13.1425	102a	-8.4558	85.89
98a	-13.1425	103a	-8.1041	2.9

15 singlet∆E (eV): 4.35Osc. strength : 1.82E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-12.9428	103a	-8.1041	98.52

16 singlet∆E (eV): 4.43Osc. strength : 1.74E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-13.5700	101a	-8.7610	2.57
95a	-13.5700	102a	-8.4558	92.91
97a	-13.2176	102a	-8.4558	1.67

17 singlet∆E (eV): 4.49Osc. strength : 1.31E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.0028	103a	-8.1041	75.16
99a	-13.0028	104a	-7.9059	22.99

18 singlet∆E (eV): 4.55Osc. strength : 1.19E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-13.5700	103a	-8.1041	9.61
96a	-13.4310	103a	-8.1041	4.79
97a	-13.2176	103a	-8.1041	81.5

19 singlet∆E (eV): 4.63Osc. strength : 6.65E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-12.9428	103a	-8.1041	1.1
100a	-12.9428	104a	-7.9059	81.77
100a	-12.9428	105a	-7.6825	15.03

20 singlet∆E (eV): 4.73Osc. strength : 8.62E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-13.4310	103a	-8.1041	56.73
97a	-13.2176	103a	-8.1041	3.5
97a	-13.2176	104a	-7.9059	30.83
98a	-13.1425	104a	-7.9059	5.42

21 singlet∆E (eV): 4.77Osc. strength : 1.52E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-13.4310	103a	-8.1041	8.1
96a	-13.4310	104a	-7.9059	1.57
98a	-13.1425	103a	-8.1041	10.15
98a	-13.1425	104a	-7.9059	78.52

22 singlet∆E (eV): 4.79Osc. strength : 1.61E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-13.5700	103a	-8.1041	5.05
96a	-13.4310	103a	-8.1041	15.92
96a	-13.4310	104a	-7.9059	19.25
96a	-13.4310	105a	-7.6825	1.64
97a	-13.2176	103a	-8.1041	3.62
97a	-13.2176	104a	-7.9059	45.51
98a	-13.1425	104a	-7.9059	4.02

23 singlet∆E (eV): 4.84Osc. strength : 2.63E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.0028	104a	-7.9059	7.56
99a	-13.0028	105a	-7.6825	89.81

24 singlet∆E (eV): 4.94Osc. strength : 6.73E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-13.5700	104a	-7.9059	4.76
95a	-13.5700	105a	-7.6825	1.2
96a	-13.4310	104a	-7.9059	12.73
96a	-13.4310	105a	-7.6825	2.91
97a	-13.2176	104a	-7.9059	3.25
97a	-13.2176	105a	-7.6825	56.92
97a	-13.2176	106a	-6.9480	1.33
98a	-13.1425	105a	-7.6825	13.93

25 singlet∆E (eV): 4.96Osc. strength : 8.83E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-13.5700	103a	-8.1041	1.01
96a	-13.4310	104a	-7.9059	2.22
97a	-13.2176	105a	-7.6825	10.21
98a	-13.1425	103a	-8.1041	1.8
98a	-13.1425	105a	-7.6825	82.52

26 singlet∆E (eV): 5.04Osc. strength : 1.72E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-13.5700	103a	-8.1041	34.85
95a	-13.5700	104a	-7.9059	45.63
96a	-13.4310	103a	-8.1041	1.45
96a	-13.4310	104a	-7.9059	2.93
96a	-13.4310	105a	-7.6825	2.51
97a	-13.2176	103a	-8.1041	2.02
97a	-13.2176	105a	-7.6825	6.74

27 singlet∆E (eV): 5.13Osc. strength : 2.00E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-13.5700	103a	-8.1041	7.98
95a	-13.5700	104a	-7.9059	14.7
95a	-13.5700	105a	-7.6825	18.06
96a	-13.4310	104a	-7.9059	17.69
96a	-13.4310	105a	-7.6825	30.58
97a	-13.2176	103a	-8.1041	1.42
97a	-13.2176	105a	-7.6825	3.77

28 singlet∆E (eV): 5.27Osc. strength : 7.20E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-13.5700	104a	-7.9059	15.49
95a	-13.5700	105a	-7.6825	2.22
96a	-13.4310	103a	-8.1041	1.14
96a	-13.4310	104a	-7.9059	18.93
96a	-13.4310	105a	-7.6825	35.85
96a	-13.4310	106a	-6.9480	1.09
97a	-13.2176	103a	-8.1041	1.24
97a	-13.2176	104a	-7.9059	4.75
99a	-13.0028	106a	-6.9480	4.67
100a	-12.9428	106a	-6.9480	4.51

29 singlet∆E (eV): 5.33Osc. strength : 2.04E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-13.5700	103a	-8.1041	5
95a	-13.5700	104a	-7.9059	1.57
95a	-13.5700	105a	-7.6825	14.07
96a	-13.4310	103a	-8.1041	1.19
96a	-13.4310	105a	-7.6825	9.39
97a	-13.2176	104a	-7.9059	2.49
99a	-13.0028	106a	-6.9480	1.91
100a	-12.9428	105a	-7.6825	3.15
100a	-12.9428	106a	-6.9480	48.57
100a	-12.9428	107a	-6.3402	1.48

30 singlet∆E (eV): 5.33Osc. strength : 2.59E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-13.5700	103a	-8.1041	10.81
95a	-13.5700	104a	-7.9059	6.48
95a	-13.5700	105a	-7.6825	35.6
95a	-13.5700	106a	-6.9480	1.06
96a	-13.4310	103a	-8.1041	1.91
97a	-13.2176	104a	-7.9059	2.88
98a	-13.1425	106a	-6.9480	1.09
100a	-12.9428	105a	-7.6825	2.07
100a	-12.9428	106a	-6.9480	28.16
100a	-12.9428	108a	-6.0878	1.18

31 singlet∆E (eV): 5.42Osc. strength : 7.66E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-15.0369	101a	-8.7610	1.11
95a	-13.5700	103a	-8.1041	1.22
95a	-13.5700	104a	-7.9059	1.84
95a	-13.5700	105a	-7.6825	6.07
96a	-13.4310	105a	-7.6825	4.78
96a	-13.4310	106a	-6.9480	1.17
97a	-13.2176	106a	-6.9480	16.51
99a	-13.0028	106a	-6.9480	61.4

32 singlet∆E (eV): 5.43Osc. strength : 3.54E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-15.0897	101a	-8.7610	1.17
94a	-15.0369	101a	-8.7610	17.38
95a	-13.5700	103a	-8.1041	1.52
95a	-13.5700	105a	-7.6825	1.98
96a	-13.4310	103a	-8.1041	1.15
96a	-13.4310	104a	-7.9059	4.27
97a	-13.2176	104a	-7.9059	1.11
97a	-13.2176	106a	-6.9480	41.13
99a	-13.0028	106a	-6.9480	24.62

33 singlet∆E (eV): 5.45Osc. strength : 6.64E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-15.0897	101a	-8.7610	4.23
94a	-15.0369	101a	-8.7610	74.19
96a	-13.4310	104a	-7.9059	1.03
97a	-13.2176	106a	-6.9480	14.56
99a	-13.0028	106a	-6.9480	1.66

34 singlet∆E (eV): 5.54Osc. strength : 1.32E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-15.0897	101a	-8.7610	90.28
94a	-15.0369	101a	-8.7610	5.3

35 singlet∆E (eV): 5.57Osc. strength : 1.20E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-13.5700	103a	-8.1041	2
95a	-13.5700	105a	-7.6825	7.08
96a	-13.4310	104a	-7.9059	4.66
96a	-13.4310	105a	-7.6825	1.41
96a	-13.4310	106a	-6.9480	6.12
97a	-13.2176	105a	-7.6825	5.99
97a	-13.2176	106a	-6.9480	5.44
98a	-13.1425	106a	-6.9480	56.35

36 singlet∆E (eV): 5.62Osc. strength : 3.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-13.5700	103a	-8.1041	5.09
95a	-13.5700	104a	-7.9059	2.05
95a	-13.5700	105a	-7.6825	2.1
96a	-13.4310	104a	-7.9059	3.09
96a	-13.4310	106a	-6.9480	19.95
97a	-13.2176	105a	-7.6825	4.58
97a	-13.2176	106a	-6.9480	11.67
98a	-13.1425	106a	-6.9480	34.12
98a	-13.1425	107a	-6.3402	3.52
100a	-12.9428	107a	-6.3402	1.81

37 singlet∆E (eV): 5.71Osc. strength : 3.41E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-13.5700	103a	-8.1041	1.71
95a	-13.5700	105a	-7.6825	2.26
96a	-13.4310	106a	-6.9480	5.78
97a	-13.2176	105a	-7.6825	2.94
97a	-13.2176	106a	-6.9480	3.49
100a	-12.9428	105a	-7.6825	1.93
100a	-12.9428	106a	-6.9480	8.46
100a	-12.9428	107a	-6.3402	39.34
100a	-12.9428	108a	-6.0878	18.01
100a	-12.9428	109a	-5.8961	4.13

38 singlet∆E (eV): 5.73Osc. strength : 5.33E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-13.5700	103a	-8.1041	2.03
95a	-13.5700	105a	-7.6825	2.36
96a	-13.4310	104a	-7.9059	1.31
96a	-13.4310	105a	-7.6825	4.3
96a	-13.4310	106a	-6.9480	58.31
97a	-13.2176	105a	-7.6825	2.08
98a	-13.1425	107a	-6.3402	1.13
100a	-12.9428	106a	-6.9480	2.24
100a	-12.9428	107a	-6.3402	10.45
100a	-12.9428	108a	-6.0878	3.27

39 singlet∆E (eV): 5.77Osc. strength : 3.24E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-15.0897	102a	-8.4558	18.97
94a	-15.0369	102a	-8.4558	77.52

40 singlet∆E (eV): 5.86Osc. strength : 4.69E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-15.3860	101a	-8.7610	3.97
95a	-13.5700	105a	-7.6825	2.06
95a	-13.5700	106a	-6.9480	81.92
97a	-13.2176	107a	-6.3402	1.48

41 singlet∆E (eV): 5.92Osc. strength : 3.64E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.4893	103a	-8.1041	1.79
92a	-15.3860	101a	-8.7610	50.27
92a	-15.3860	102a	-8.4558	9.08
93a	-15.0897	102a	-8.4558	10.76
94a	-15.0369	102a	-8.4558	3.89
95a	-13.5700	106a	-6.9480	7.21
97a	-13.2176	107a	-6.3402	4.21
98a	-13.1425	108a	-6.0878	1.07

42 singlet∆E (eV): 5.99Osc. strength : 5.29E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.2519	104a	-7.9059	2.65
92a	-15.3860	101a	-8.7610	1.54
93a	-15.0897	102a	-8.4558	30.97
93a	-15.0897	105a	-7.6825	2.45
94a	-15.0369	102a	-8.4558	4.12
94a	-15.0369	104a	-7.9059	4.78
94a	-15.0369	105a	-7.6825	3.66
95a	-13.5700	108a	-6.0878	1.31
96a	-13.4310	107a	-6.3402	7.37
97a	-13.2176	107a	-6.3402	29.77

43 singlet∆E (eV): 6.03Osc. strength : 7.16E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-15.0897	102a	-8.4558	1.6
94a	-15.0369	105a	-7.6825	1.04
95a	-13.5700	103a	-8.1041	1.72
97a	-13.2176	107a	-6.3402	2.47
98a	-13.1425	106a	-6.9480	2.76
98a	-13.1425	107a	-6.3402	58.11
98a	-13.1425	108a	-6.0878	18.52
98a	-13.1425	109a	-5.8961	1.16
98a	-13.1425	111a	-5.4747	2.37
98a	-13.1425	112a	-5.3627	1.47

44 singlet∆E (eV): 6.06Osc. strength : 4.74E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.2519	104a	-7.9059	1.94
92a	-15.3860	101a	-8.7610	8.78
92a	-15.3860	102a	-8.4558	30.27
93a	-15.0897	102a	-8.4558	14.25
93a	-15.0897	104a	-7.9059	2.11
94a	-15.0369	102a	-8.4558	3.99
94a	-15.0369	105a	-7.6825	4.53
96a	-13.4310	107a	-6.3402	1.68
97a	-13.2176	107a	-6.3402	14.18
97a	-13.2176	108a	-6.0878	1.39

45 singlet∆E (eV): 6.11Osc. strength : 5.99E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-12.9428	106a	-6.9480	1.68
100a	-12.9428	107a	-6.3402	40.69
100a	-12.9428	108a	-6.0878	45.21
100a	-12.9428	109a	-5.8961	7.23
100a	-12.9428	111a	-5.4747	1.61

46 singlet∆E (eV): 6.13Osc. strength : 2.01E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-15.3860	102a	-8.4558	4.78
93a	-15.0897	102a	-8.4558	1.15
99a	-13.0028	107a	-6.3402	55.58
99a	-13.0028	108a	-6.0878	17.01
99a	-13.0028	109a	-5.8961	7.19
99a	-13.0028	110a	-5.7754	8.35

47 singlet∆E (eV): 6.16Osc. strength : 1.20E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.4893	103a	-8.1041	4.77
92a	-15.3860	101a	-8.7610	18.16
92a	-15.3860	102a	-8.4558	50.25
93a	-15.0897	102a	-8.4558	1.59
94a	-15.0369	105a	-7.6825	2.64
97a	-13.2176	107a	-6.3402	3.63
98a	-13.1425	107a	-6.3402	1.78
99a	-13.0028	107a	-6.3402	4.94

48 singlet∆E (eV): 6.17Osc. strength : 2.49E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-15.3860	102a	-8.4558	1.1
93a	-15.0897	103a	-8.1041	2.7
93a	-15.0897	104a	-7.9059	1.89
94a	-15.0369	103a	-8.1041	4.21
94a	-15.0369	104a	-7.9059	1.64
97a	-13.2176	107a	-6.3402	1.02
99a	-13.0028	107a	-6.3402	30.31
99a	-13.0028	108a	-6.0878	13.54
99a	-13.0028	109a	-5.8961	14.28
99a	-13.0028	110a	-5.7754	19.39

49 singlet∆E (eV): 6.18Osc. strength : 2.46E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-15.0897	104a	-7.9059	1.09
93a	-15.0897	105a	-7.6825	2.33
94a	-15.0369	104a	-7.9059	3.41
94a	-15.0369	105a	-7.6825	8.21
95a	-13.5700	107a	-6.3402	19.92
95a	-13.5700	111a	-5.4747	1.29
96a	-13.4310	108a	-6.0878	7.33
96a	-13.4310	109a	-5.8961	1.41
97a	-13.2176	107a	-6.3402	19.93
97a	-13.2176	108a	-6.0878	24.13

50 singlet∆E (eV): 6.24Osc. strength : 3.51E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-15.0897	102a	-8.4558	1.84
93a	-15.0897	103a	-8.1041	6.15
94a	-15.0369	102a	-8.4558	1.08
94a	-15.0369	103a	-8.1041	78.49
99a	-13.0028	107a	-6.3402	1.25
99a	-13.0028	108a	-6.0878	1.05
99a	-13.0028	110a	-5.7754	3.27

51 singlet∆E (eV): 6.29Osc. strength : 9.12E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-15.0897	103a	-8.1041	81.12
93a	-15.0897	104a	-7.9059	1.09
94a	-15.0369	103a	-8.1041	11.17
99a	-13.0028	110a	-5.7754	1.75

52 singlet∆E (eV): 6.34Osc. strength : 3.35E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-15.0897	104a	-7.9059	2.13
93a	-15.0897	105a	-7.6825	1.87
96a	-13.4310	107a	-6.3402	41.74
96a	-13.4310	108a	-6.0878	5.39
96a	-13.4310	109a	-5.8961	1.38
96a	-13.4310	110a	-5.7754	2.5
97a	-13.2176	107a	-6.3402	8.13
97a	-13.2176	108a	-6.0878	17.41
97a	-13.2176	109a	-5.8961	1.67
97a	-13.2176	110a	-5.7754	4.82

53 singlet∆E (eV): 6.38Osc. strength : 2.22E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-13.5700	107a	-6.3402	1.3
97a	-13.2176	108a	-6.0878	1.17
98a	-13.1425	107a	-6.3402	26.19
98a	-13.1425	108a	-6.0878	53.69
98a	-13.1425	109a	-5.8961	5.15
98a	-13.1425	111a	-5.4747	2.62
98a	-13.1425	112a	-5.3627	1.74
98a	-13.1425	115a	-4.9632	1.11

54 singlet∆E (eV): 6.40Osc. strength : 1.01E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-15.0897	104a	-7.9059	3.67
94a	-15.0369	104a	-7.9059	14.13
94a	-15.0369	105a	-7.6825	1.78
95a	-13.5700	107a	-6.3402	12.55
95a	-13.5700	108a	-6.0878	2.18
95a	-13.5700	109a	-5.8961	1.46
96a	-13.4310	107a	-6.3402	4.39
96a	-13.4310	108a	-6.0878	2.27
96a	-13.4310	110a	-5.7754	1.82
96a	-13.4310	111a	-5.4747	1.11

Warning: Σc²_i < 50 %

55 singlet∆E (eV): 6.41Osc. strength : 1.36E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-15.0369	104a	-7.9059	4.89
94a	-15.0369	105a	-7.6825	1.71
95a	-13.5700	107a	-6.3402	23.33
95a	-13.5700	108a	-6.0878	5.96
96a	-13.4310	109a	-5.8961	1.93
97a	-13.2176	107a	-6.3402	2.39
97a	-13.2176	108a	-6.0878	1.91
97a	-13.2176	110a	-5.7754	4.03
97a	-13.2176	111a	-5.4747	2.16
99a	-13.0028	108a	-6.0878	11.22

56 singlet∆E (eV): 6.42Osc. strength : 5.63E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-15.0897	103a	-8.1041	1.2
95a	-13.5700	107a	-6.3402	3.9
95a	-13.5700	108a	-6.0878	2.22
96a	-13.4310	107a	-6.3402	15.28
96a	-13.4310	108a	-6.0878	2.36
96a	-13.4310	109a	-5.8961	3.26
96a	-13.4310	110a	-5.7754	1.73
97a	-13.2176	107a	-6.3402	3.98
97a	-13.2176	108a	-6.0878	2.35
97a	-13.2176	109a	-5.8961	11.09

Warning: Σc²_i < 50 %

57 singlet∆E (eV): 6.45Osc. strength : 5.25E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-15.0897	102a	-8.4558	2
93a	-15.0897	103a	-8.1041	2.61
93a	-15.0897	104a	-7.9059	34.33
93a	-15.0897	105a	-7.6825	3.43
94a	-15.0369	104a	-7.9059	20.57
95a	-13.5700	107a	-6.3402	8.45
96a	-13.4310	107a	-6.3402	5.99
96a	-13.4310	108a	-6.0878	1.74
97a	-13.2176	108a	-6.0878	2.54
97a	-13.2176	109a	-5.8961	1.41

58 singlet∆E (eV): 6.46Osc. strength : 9.63E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-15.0369	104a	-7.9059	2.88
96a	-13.4310	107a	-6.3402	2.81
96a	-13.4310	108a	-6.0878	1.26
96a	-13.4310	110a	-5.7754	3.43
97a	-13.2176	108a	-6.0878	3.66
97a	-13.2176	109a	-5.8961	5.59
97a	-13.2176	110a	-5.7754	4.82
99a	-13.0028	108a	-6.0878	1.91
100a	-12.9428	108a	-6.0878	9.38
100a	-12.9428	109a	-5.8961	38.93

59 singlet∆E (eV): 6.50Osc. strength : 1.49E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-15.3860	103a	-8.1041	3.27
93a	-15.0897	104a	-7.9059	33.03
94a	-15.0369	104a	-7.9059	37.36
94a	-15.0369	105a	-7.6825	15.52
95a	-13.5700	107a	-6.3402	1.3
97a	-13.2176	108a	-6.0878	1.24
97a	-13.2176	109a	-5.8961	1.23

60 singlet∆E (eV): 6.52Osc. strength : 1.43E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-15.3860	103a	-8.1041	33
93a	-15.0897	104a	-7.9059	3.2
94a	-15.0369	105a	-7.6825	2.42
97a	-13.2176	108a	-6.0878	2.06
97a	-13.2176	109a	-5.8961	2.73
97a	-13.2176	110a	-5.7754	5.09
99a	-13.0028	108a	-6.0878	15.33
99a	-13.0028	109a	-5.8961	23.53

61 singlet∆E (eV): 6.53Osc. strength : 2.04E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-15.3860	103a	-8.1041	36.46
95a	-13.5700	108a	-6.0878	1.27
99a	-13.0028	108a	-6.0878	17.45
99a	-13.0028	109a	-5.8961	33.64

62 singlet∆E (eV): 6.55Osc. strength : 1.44E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-15.3860	103a	-8.1041	8.33
93a	-15.0897	104a	-7.9059	1.47
93a	-15.0897	105a	-7.6825	5.7
94a	-15.0369	104a	-7.9059	1.11
95a	-13.5700	107a	-6.3402	6.16
96a	-13.4310	110a	-5.7754	1.87
97a	-13.2176	108a	-6.0878	10.91
97a	-13.2176	109a	-5.8961	14.63
97a	-13.2176	110a	-5.7754	29.96
99a	-13.0028	109a	-5.8961	3.56

63 singlet∆E (eV): 6.60Osc. strength : 7.88E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-15.3860	104a	-7.9059	1.08
93a	-15.0897	104a	-7.9059	1.02
93a	-15.0897	105a	-7.6825	2.91
94a	-15.0369	105a	-7.6825	10.42
95a	-13.5700	107a	-6.3402	10.44
95a	-13.5700	108a	-6.0878	25.66
95a	-13.5700	109a	-5.8961	2.39
96a	-13.4310	107a	-6.3402	6.48
97a	-13.2176	108a	-6.0878	7.99
97a	-13.2176	109a	-5.8961	12.73

64 singlet∆E (eV): 6.62Osc. strength : 1.44E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-15.0897	104a	-7.9059	5.3
93a	-15.0897	105a	-7.6825	55.22
93a	-15.0897	106a	-6.9480	1.11
94a	-15.0369	105a	-7.6825	11.95
95a	-13.5700	108a	-6.0878	3.02
96a	-13.4310	107a	-6.3402	3.55
96a	-13.4310	108a	-6.0878	3.24
97a	-13.2176	109a	-5.8961	5.03
97a	-13.2176	110a	-5.7754	1.23
100a	-12.9428	110a	-5.7754	1.27

65 singlet∆E (eV): 6.65Osc. strength : 2.59E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-15.0897	105a	-7.6825	2.9
96a	-13.4310	108a	-6.0878	4.04
96a	-13.4310	109a	-5.8961	3.19
97a	-13.2176	110a	-5.7754	4.78
100a	-12.9428	108a	-6.0878	2.76
100a	-12.9428	109a	-5.8961	7.75
100a	-12.9428	110a	-5.7754	67.4
100a	-12.9428	115a	-4.9632	1.08

66 singlet∆E (eV): 6.69Osc. strength : 1.78E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.2519	101a	-8.7610	6.65
96a	-13.4310	108a	-6.0878	19.56
96a	-13.4310	109a	-5.8961	11.76
96a	-13.4310	110a	-5.7754	9.49
97a	-13.2176	110a	-5.7754	6.89
97a	-13.2176	111a	-5.4747	1.87
98a	-13.1425	108a	-6.0878	1.06
98a	-13.1425	109a	-5.8961	25.18
98a	-13.1425	110a	-5.7754	2.06
98a	-13.1425	112a	-5.3627	1.52

67 singlet∆E (eV): 6.70Osc. strength : 5.13E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.2519	101a	-8.7610	3.35
92a	-15.3860	103a	-8.1041	1.42
96a	-13.4310	108a	-6.0878	10.86
96a	-13.4310	109a	-5.8961	4.74
96a	-13.4310	110a	-5.7754	4.12
97a	-13.2176	109a	-5.8961	5.67
98a	-13.1425	108a	-6.0878	1.58
98a	-13.1425	109a	-5.8961	46.6
98a	-13.1425	110a	-5.7754	7.81
98a	-13.1425	112a	-5.3627	4.31

68 singlet∆E (eV): 6.73Osc. strength : 1.93E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.2519	101a	-8.7610	6.35
92a	-15.3860	104a	-7.9059	74.17
92a	-15.3860	105a	-7.6825	8.6
94a	-15.0369	105a	-7.6825	1.06
96a	-13.4310	108a	-6.0878	1.42
97a	-13.2176	108a	-6.0878	1.05
97a	-13.2176	109a	-5.8961	1.08

69 singlet∆E (eV): 6.74Osc. strength : 2.29E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.2519	101a	-8.7610	75.01
92a	-15.3860	104a	-7.9059	3.74
92a	-15.3860	105a	-7.6825	1.34
95a	-13.5700	108a	-6.0878	1.43
96a	-13.4310	109a	-5.8961	7.2
96a	-13.4310	110a	-5.7754	1.46
97a	-13.2176	110a	-5.7754	1.44
97a	-13.2176	111a	-5.4747	1.01

70 singlet∆E (eV): 6.77Osc. strength : 5.60E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.2519	101a	-8.7610	3.58
92a	-15.3860	104a	-7.9059	3.1
94a	-15.0369	105a	-7.6825	1.71
95a	-13.5700	107a	-6.3402	1.33
95a	-13.5700	108a	-6.0878	12.64
95a	-13.5700	110a	-5.7754	1.16
95a	-13.5700	111a	-5.4747	1.25
96a	-13.4310	108a	-6.0878	18.94
96a	-13.4310	109a	-5.8961	27.01
96a	-13.4310	110a	-5.7754	1.52

71 singlet∆E (eV): 6.83Osc. strength : 2.65E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-13.4310	110a	-5.7754	4.42
97a	-13.2176	110a	-5.7754	2.02
98a	-13.1425	110a	-5.7754	1.54
99a	-13.0028	107a	-6.3402	1.16
99a	-13.0028	109a	-5.8961	2.2
99a	-13.0028	111a	-5.4747	73.2
99a	-13.0028	112a	-5.3627	2.38
99a	-13.0028	115a	-4.9632	5.65

72 singlet∆E (eV): 6.84Osc. strength : 6.37E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-13.5700	108a	-6.0878	2.26
96a	-13.4310	109a	-5.8961	1.02
96a	-13.4310	110a	-5.7754	37.6
97a	-13.2176	108a	-6.0878	2.36
97a	-13.2176	109a	-5.8961	1.1
97a	-13.2176	110a	-5.7754	7.92
97a	-13.2176	111a	-5.4747	2.86
97a	-13.2176	115a	-4.9632	1.45
98a	-13.1425	108a	-6.0878	1.58
98a	-13.1425	109a	-5.8961	2.06

73 singlet∆E (eV): 6.85Osc. strength : 7.76E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-13.4310	110a	-5.7754	9.73
97a	-13.2176	108a	-6.0878	1.09
97a	-13.2176	109a	-5.8961	1.01
97a	-13.2176	110a	-5.7754	6.55
98a	-13.1425	108a	-6.0878	4.88
98a	-13.1425	109a	-5.8961	5.83
98a	-13.1425	110a	-5.7754	46.48
98a	-13.1425	111a	-5.4747	6.86
98a	-13.1425	113a	-5.0839	2.18
98a	-13.1425	114a	-5.0460	5.04

74 singlet∆E (eV): 6.87Osc. strength : 1.27E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-13.5700	108a	-6.0878	1
96a	-13.4310	109a	-5.8961	2.57
96a	-13.4310	110a	-5.7754	1.12
100a	-12.9428	108a	-6.0878	1.19
100a	-12.9428	109a	-5.8961	6.65
100a	-12.9428	111a	-5.4747	78.51

75 singlet∆E (eV): 6.88Osc. strength : 1.28E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-15.3860	103a	-8.1041	1.56
92a	-15.3860	104a	-7.9059	9.48
92a	-15.3860	105a	-7.6825	78.23
92a	-15.3860	106a	-6.9480	1.29

76 singlet∆E (eV): 6.88Osc. strength : 8.16E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-13.1425	108a	-6.0878	5.12
98a	-13.1425	109a	-5.8961	3.45
98a	-13.1425	112a	-5.3627	82.33
98a	-13.1425	116a	-4.8862	1.27
98a	-13.1425	118a	-4.6336	1.53

77 singlet∆E (eV): 6.92Osc. strength : 4.22E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.4893	101a	-8.7610	5.46
91a	-16.2519	102a	-8.4558	1.24
95a	-13.5700	108a	-6.0878	4.66
95a	-13.5700	109a	-5.8961	16.02
95a	-13.5700	110a	-5.7754	2.5
95a	-13.5700	112a	-5.3627	4.76
96a	-13.4310	109a	-5.8961	12.57
96a	-13.4310	112a	-5.3627	1.99
97a	-13.2176	109a	-5.8961	2.08
97a	-13.2176	111a	-5.4747	14.59

78 singlet∆E (eV): 6.93Osc. strength : 2.87E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.4893	101a	-8.7610	27.97
90a	-16.4893	103a	-8.1041	1.53
91a	-16.2519	102a	-8.4558	1.14
93a	-15.0897	105a	-7.6825	1.22
94a	-15.0369	105a	-7.6825	2.13
95a	-13.5700	108a	-6.0878	3.18
95a	-13.5700	109a	-5.8961	17.39
95a	-13.5700	110a	-5.7754	6.12
95a	-13.5700	111a	-5.4747	1.91
96a	-13.4310	108a	-6.0878	1.27

79 singlet∆E (eV): 6.98Osc. strength : 1.82E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-13.2176	111a	-5.4747	3.58
98a	-13.1425	108a	-6.0878	3.17
98a	-13.1425	110a	-5.7754	16.99
98a	-13.1425	111a	-5.4747	54.76
98a	-13.1425	113a	-5.0839	3.21
98a	-13.1425	114a	-5.0460	8.24
98a	-13.1425	117a	-4.7702	1.08

80 singlet∆E (eV): 6.99Osc. strength : 8.79E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.4893	101a	-8.7610	8.24
92a	-15.3860	105a	-7.6825	1.12
95a	-13.5700	108a	-6.0878	1.33
95a	-13.5700	109a	-5.8961	2.38
95a	-13.5700	111a	-5.4747	1.12
95a	-13.5700	112a	-5.3627	2.02
96a	-13.4310	109a	-5.8961	1.23
96a	-13.4310	111a	-5.4747	2.32
96a	-13.4310	112a	-5.3627	1.64
97a	-13.2176	111a	-5.4747	13.68

Warning: Σc²_i < 50 %

81 singlet∆E (eV): 7.01Osc. strength : 3.73E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.4893	101a	-8.7610	9.97
95a	-13.5700	111a	-5.4747	1.03
95a	-13.5700	112a	-5.3627	1.62
96a	-13.4310	109a	-5.8961	1.02
96a	-13.4310	111a	-5.4747	2.4
96a	-13.4310	112a	-5.3627	1.06
97a	-13.2176	111a	-5.4747	23.95
97a	-13.2176	112a	-5.3627	1.3
100a	-12.9428	112a	-5.3627	41.59
100a	-12.9428	115a	-4.9632	1.25

82 singlet∆E (eV): 7.04Osc. strength : 7.46E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.4893	101a	-8.7610	2.66
91a	-16.2519	102a	-8.4558	2.96
92a	-15.3860	105a	-7.6825	1.6
93a	-15.0897	105a	-7.6825	5.62
94a	-15.0369	105a	-7.6825	6.06
94a	-15.0369	106a	-6.9480	5.81
95a	-13.5700	108a	-6.0878	8.39
95a	-13.5700	109a	-5.8961	10.97
95a	-13.5700	110a	-5.7754	4.55
95a	-13.5700	112a	-5.3627	1.16

Warning: Σc²_i < 50 %

83 singlet∆E (eV): 7.05Osc. strength : 5.62E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.2519	102a	-8.4558	27.22
93a	-15.0897	106a	-6.9480	9.2
94a	-15.0369	105a	-7.6825	1.36
94a	-15.0369	106a	-6.9480	3.6
95a	-13.5700	108a	-6.0878	1.26
96a	-13.4310	108a	-6.0878	1.62
96a	-13.4310	111a	-5.4747	1.21
96a	-13.4310	114a	-5.0460	1.05
97a	-13.2176	112a	-5.3627	3.58
97a	-13.2176	113a	-5.0839	1.64

84 singlet∆E (eV): 7.06Osc. strength : 3.55E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.2519	102a	-8.4558	6.72
91a	-16.2519	103a	-8.1041	1.13
91a	-16.2519	104a	-7.9059	1.64
93a	-15.0897	106a	-6.9480	12.8
94a	-15.0369	106a	-6.9480	9.2
97a	-13.2176	112a	-5.3627	1.76
99a	-13.0028	113a	-5.0839	25.7
99a	-13.0028	114a	-5.0460	17.06
99a	-13.0028	115a	-4.9632	3
99a	-13.0028	116a	-4.8862	6.62

85 singlet∆E (eV): 7.09Osc. strength : 9.17E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.4893	101a	-8.7610	6.58
91a	-16.2519	102a	-8.4558	2.98
94a	-15.0369	105a	-7.6825	1.7
95a	-13.5700	108a	-6.0878	5.42
95a	-13.5700	109a	-5.8961	24.04
95a	-13.5700	111a	-5.4747	2.92
95a	-13.5700	112a	-5.3627	2.09
95a	-13.5700	114a	-5.0460	3.11
96a	-13.4310	108a	-6.0878	1.88
96a	-13.4310	112a	-5.3627	2.16

86 singlet∆E (eV): 7.11Osc. strength : 2.53E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.2519	102a	-8.4558	17.5
93a	-15.0897	106a	-6.9480	21.47
94a	-15.0369	106a	-6.9480	23.27
95a	-13.5700	109a	-5.8961	2.22
95a	-13.5700	110a	-5.7754	1.2
96a	-13.4310	111a	-5.4747	2.83
97a	-13.2176	112a	-5.3627	3.02
97a	-13.2176	113a	-5.0839	1.08
97a	-13.2176	114a	-5.0460	1.01
99a	-13.0028	112a	-5.3627	6.6

87 singlet∆E (eV): 7.11Osc. strength : 3.66E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.2519	102a	-8.4558	4.49
93a	-15.0897	106a	-6.9480	1.75
94a	-15.0369	106a	-6.9480	2.14
99a	-13.0028	110a	-5.7754	1.39
99a	-13.0028	111a	-5.4747	2.25
99a	-13.0028	112a	-5.3627	47.19
99a	-13.0028	113a	-5.0839	7.75
99a	-13.0028	114a	-5.0460	10.49
99a	-13.0028	115a	-4.9632	5.09
99a	-13.0028	116a	-4.8862	7.22

88 singlet∆E (eV): 7.17Osc. strength : 1.04E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.4893	101a	-8.7610	7.94
90a	-16.4893	102a	-8.4558	2.64
91a	-16.2519	102a	-8.4558	1.82
93a	-15.0897	105a	-7.6825	1.28
93a	-15.0897	106a	-6.9480	10.32
94a	-15.0369	105a	-7.6825	4.59
95a	-13.5700	110a	-5.7754	18.24
96a	-13.4310	109a	-5.8961	1.46
96a	-13.4310	111a	-5.4747	23.5
96a	-13.4310	112a	-5.3627	2.2

89 singlet∆E (eV): 7.18Osc. strength : 1.00E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-15.0369	106a	-6.9480	1.61
95a	-13.5700	108a	-6.0878	1.09
95a	-13.5700	109a	-5.8961	5.67
95a	-13.5700	110a	-5.7754	52.03
96a	-13.4310	111a	-5.4747	19.7
97a	-13.2176	110a	-5.7754	1.1
97a	-13.2176	111a	-5.4747	2.24
97a	-13.2176	112a	-5.3627	1.18
100a	-12.9428	113a	-5.0839	1.2

90 singlet∆E (eV): 7.20Osc. strength : 1.30E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.0028	110a	-5.7754	2.17
99a	-13.0028	112a	-5.3627	37.38
99a	-13.0028	113a	-5.0839	4.73
99a	-13.0028	114a	-5.0460	17.12
99a	-13.0028	115a	-4.9632	15.97
99a	-13.0028	116a	-4.8862	1.38
99a	-13.0028	117a	-4.7702	15.94

91 singlet∆E (eV): 7.23Osc. strength : 1.20E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-13.1425	111a	-5.4747	2.66
98a	-13.1425	113a	-5.0839	11.39
98a	-13.1425	114a	-5.0460	2.36
98a	-13.1425	116a	-4.8862	1.85
98a	-13.1425	117a	-4.7702	1.1
100a	-12.9428	112a	-5.3627	1.4
100a	-12.9428	113a	-5.0839	54.57
100a	-12.9428	115a	-4.9632	7.82
100a	-12.9428	116a	-4.8862	1.63
100a	-12.9428	124a	-3.7906	1.27

92 singlet∆E (eV): 7.23Osc. strength : 1.72E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-13.1425	108a	-6.0878	1.11
98a	-13.1425	110a	-5.7754	1.52
98a	-13.1425	111a	-5.4747	8.48
98a	-13.1425	113a	-5.0839	38.15
98a	-13.1425	114a	-5.0460	7.73
98a	-13.1425	115a	-4.9632	2.19
98a	-13.1425	116a	-4.8862	6.88
98a	-13.1425	117a	-4.7702	3.9
100a	-12.9428	113a	-5.0839	15.53
100a	-12.9428	115a	-4.9632	3.21

93 singlet∆E (eV): 7.25Osc. strength : 7.76E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.4893	101a	-8.7610	1.43
90a	-16.4893	102a	-8.4558	37.77
93a	-15.0897	106a	-6.9480	15.11
94a	-15.0369	106a	-6.9480	18.19
95a	-13.5700	110a	-5.7754	1.12
95a	-13.5700	111a	-5.4747	8.08
97a	-13.2176	113a	-5.0839	3.1
97a	-13.2176	114a	-5.0460	1.67
98a	-13.1425	113a	-5.0839	1.18

94 singlet∆E (eV): 7.27Osc. strength : 3.61E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.4893	102a	-8.4558	30.37
90a	-16.4893	103a	-8.1041	1.5
91a	-16.2519	103a	-8.1041	1.87
91a	-16.2519	104a	-7.9059	2.12
93a	-15.0897	106a	-6.9480	6.17
94a	-15.0369	106a	-6.9480	12.87
95a	-13.5700	111a	-5.4747	2.23
95a	-13.5700	112a	-5.3627	9.29
96a	-13.4310	111a	-5.4747	3.92
96a	-13.4310	116a	-4.8862	1.18

95 singlet∆E (eV): 7.28Osc. strength : 2.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.4893	102a	-8.4558	6.41
93a	-15.0897	106a	-6.9480	7.85
94a	-15.0369	106a	-6.9480	8.72
95a	-13.5700	111a	-5.4747	3.18
95a	-13.5700	112a	-5.3627	9.67
96a	-13.4310	110a	-5.7754	1.11
96a	-13.4310	112a	-5.3627	1.52
96a	-13.4310	116a	-4.8862	1.44
96a	-13.4310	117a	-4.7702	1.59
97a	-13.2176	111a	-5.4747	4.12

Warning: Σc²_i < 50 %

96 singlet∆E (eV): 7.30Osc. strength : 2.69E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-16.7010	101a	-8.7610	5.86
90a	-16.4893	101a	-8.7610	1.1
90a	-16.4893	102a	-8.4558	5.65
91a	-16.2519	102a	-8.4558	2.06
93a	-15.0897	106a	-6.9480	1.36
94a	-15.0369	106a	-6.9480	2.03
95a	-13.5700	108a	-6.0878	2.99
95a	-13.5700	111a	-5.4747	24.45
95a	-13.5700	112a	-5.3627	3.66
95a	-13.5700	115a	-4.9632	1.83

97 singlet∆E (eV): 7.31Osc. strength : 1.45E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-16.7010	101a	-8.7610	65.67
90a	-16.4893	101a	-8.7610	1.8
90a	-16.4893	102a	-8.4558	1.02
90a	-16.4893	103a	-8.1041	1.18
100a	-12.9428	114a	-5.0460	19.25
100a	-12.9428	115a	-4.9632	2.8

98 singlet∆E (eV): 7.32Osc. strength : 1.09E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-16.7010	101a	-8.7610	19.14
95a	-13.5700	111a	-5.4747	3.67
95a	-13.5700	112a	-5.3627	1.25
100a	-12.9428	113a	-5.0839	2.72
100a	-12.9428	114a	-5.0460	43.81
100a	-12.9428	115a	-4.9632	15.8
100a	-12.9428	117a	-4.7702	1.15

99 singlet∆E (eV): 7.33Osc. strength : 1.65E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-13.5700	112a	-5.3627	34.28
96a	-13.4310	111a	-5.4747	3.27
96a	-13.4310	112a	-5.3627	5.94
96a	-13.4310	113a	-5.0839	2.65
97a	-13.2176	112a	-5.3627	3.18
97a	-13.2176	117a	-4.7702	3.22
97a	-13.2176	118a	-4.6336	1.22
100a	-12.9428	113a	-5.0839	3.41
100a	-12.9428	114a	-5.0460	7.86
100a	-12.9428	115a	-4.9632	22.92

100 singlet∆E (eV): 7.35Osc. strength : 1.56E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-16.7010	101a	-8.7610	1.22
90a	-16.4893	102a	-8.4558	2.72
91a	-16.2519	102a	-8.4558	2.32
91a	-16.2519	103a	-8.1041	6.43
91a	-16.2519	104a	-7.9059	5.16
95a	-13.5700	112a	-5.3627	6.51
96a	-13.4310	112a	-5.3627	9.22
96a	-13.4310	113a	-5.0839	4.43
97a	-13.2176	113a	-5.0839	3.25
97a	-13.2176	114a	-5.0460	1.5

Warning: Σc²_i < 50 %

101 singlet∆E (eV): 7.36Osc. strength : 4.13E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-16.7010	101a	-8.7610	2.97
90a	-16.4893	101a	-8.7610	1.6
90a	-16.4893	102a	-8.4558	3.76
90a	-16.4893	103a	-8.1041	8.35
91a	-16.2519	102a	-8.4558	3.46
91a	-16.2519	103a	-8.1041	23.46
91a	-16.2519	104a	-7.9059	14.46
93a	-15.0897	102a	-8.4558	2
93a	-15.0897	106a	-6.9480	2
95a	-13.5700	112a	-5.3627	2.01

102 singlet∆E (eV): 7.41Osc. strength : 1.55E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.4893	103a	-8.1041	2.45
91a	-16.2519	102a	-8.4558	1.84
91a	-16.2519	103a	-8.1041	1.67
92a	-15.3860	106a	-6.9480	1.35
95a	-13.5700	109a	-5.8961	1.24
95a	-13.5700	111a	-5.4747	3.97
96a	-13.4310	111a	-5.4747	2.92
96a	-13.4310	113a	-5.0839	3.77
96a	-13.4310	115a	-4.9632	4.7
96a	-13.4310	116a	-4.8862	1.09

Warning: Σc²_i < 50 %

103 singlet∆E (eV): 7.42Osc. strength : 1.82E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.0028	111a	-5.4747	7.81
99a	-13.0028	113a	-5.0839	7.98
99a	-13.0028	114a	-5.0460	10.75
99a	-13.0028	115a	-4.9632	34.5
99a	-13.0028	116a	-4.8862	23.78
99a	-13.0028	117a	-4.7702	5.43
99a	-13.0028	119a	-4.4351	2.32

104 singlet∆E (eV): 7.43Osc. strength : 4.93E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.4893	103a	-8.1041	2.48
91a	-16.2519	102a	-8.4558	1.13
95a	-13.5700	111a	-5.4747	2.86
96a	-13.4310	112a	-5.3627	47.2
96a	-13.4310	113a	-5.0839	4.58
96a	-13.4310	115a	-4.9632	1.2
96a	-13.4310	117a	-4.7702	3.99
97a	-13.2176	112a	-5.3627	6.08
97a	-13.2176	113a	-5.0839	1.44
97a	-13.2176	115a	-4.9632	2.37

105 singlet∆E (eV): 7.44Osc. strength : 1.30E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.4893	103a	-8.1041	1.75
92a	-15.3860	106a	-6.9480	3.41
95a	-13.5700	112a	-5.3627	1.12
96a	-13.4310	111a	-5.4747	1.22
96a	-13.4310	112a	-5.3627	5.16
96a	-13.4310	114a	-5.0460	1.14
97a	-13.2176	113a	-5.0839	2.84
97a	-13.2176	114a	-5.0460	9.31
98a	-13.1425	111a	-5.4747	4.08
98a	-13.1425	114a	-5.0460	6.75

Warning: Σc²_i < 50 %

106 singlet∆E (eV): 7.44Osc. strength : 2.64E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.2519	103a	-8.1041	1.63
95a	-13.5700	111a	-5.4747	1.82
97a	-13.2176	114a	-5.0460	5.21
97a	-13.2176	116a	-4.8862	1.06
98a	-13.1425	109a	-5.8961	1.03
98a	-13.1425	111a	-5.4747	4.48
98a	-13.1425	114a	-5.0460	14.1
98a	-13.1425	115a	-4.9632	17.21
98a	-13.1425	116a	-4.8862	4.05
98a	-13.1425	118a	-4.6336	6.4

107 singlet∆E (eV): 7.45Osc. strength : 6.38E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.4893	103a	-8.1041	1
91a	-16.2519	102a	-8.4558	1.89
92a	-15.3860	106a	-6.9480	5.82
95a	-13.5700	111a	-5.4747	2.98
96a	-13.4310	111a	-5.4747	1.8
96a	-13.4310	112a	-5.3627	1.09
96a	-13.4310	113a	-5.0839	3.62
96a	-13.4310	114a	-5.0460	2.36
97a	-13.2176	113a	-5.0839	2.31
97a	-13.2176	114a	-5.0460	21.53

Warning: Σc²_i < 50 %

108 singlet∆E (eV): 7.48Osc. strength : 1.56E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.4893	103a	-8.1041	1.79
91a	-16.2519	103a	-8.1041	3.97
92a	-15.3860	106a	-6.9480	66.12
92a	-15.3860	109a	-5.8961	1.19
95a	-13.5700	111a	-5.4747	1.11
96a	-13.4310	111a	-5.4747	1.36
97a	-13.2176	114a	-5.0460	6.73
97a	-13.2176	115a	-4.9632	4.12

109 singlet∆E (eV): 7.51Osc. strength : 1.87E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.4893	101a	-8.7610	2.25
90a	-16.4893	103a	-8.1041	31.94
90a	-16.4893	104a	-7.9059	1.04
91a	-16.2519	103a	-8.1041	23.86
92a	-15.3860	101a	-8.7610	2.96
92a	-15.3860	106a	-6.9480	9.21
96a	-13.4310	113a	-5.0839	2.07
97a	-13.2176	114a	-5.0460	1.64
98a	-13.1425	114a	-5.0460	1.19
98a	-13.1425	115a	-4.9632	1.88

110 singlet∆E (eV): 7.53Osc. strength : 2.63E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-13.5700	111a	-5.4747	1.59
96a	-13.4310	112a	-5.3627	1.11
97a	-13.2176	113a	-5.0839	2.83
97a	-13.2176	115a	-4.9632	3.62
99a	-13.0028	116a	-4.8862	1.53
100a	-12.9428	113a	-5.0839	2.33
100a	-12.9428	115a	-4.9632	1.77
100a	-12.9428	116a	-4.8862	70.14
100a	-12.9428	117a	-4.7702	4.64
100a	-12.9428	118a	-4.6336	1.57

111 singlet∆E (eV): 7.53Osc. strength : 6.34E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.2519	103a	-8.1041	2.9
99a	-13.0028	112a	-5.3627	2.26
99a	-13.0028	115a	-4.9632	7.83
99a	-13.0028	116a	-4.8862	39.11
99a	-13.0028	117a	-4.7702	32.42
99a	-13.0028	118a	-4.6336	3.48
99a	-13.0028	121a	-4.1065	2.67
100a	-12.9428	116a	-4.8862	1.72

112 singlet∆E (eV): 7.55Osc. strength : 2.76E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.4893	103a	-8.1041	1.29
91a	-16.2519	104a	-7.9059	1.16
92a	-15.3860	106a	-6.9480	1.3
95a	-13.5700	111a	-5.4747	2.8
95a	-13.5700	112a	-5.3627	1.5
95a	-13.5700	114a	-5.0460	1.42
96a	-13.4310	114a	-5.0460	16.16
96a	-13.4310	115a	-4.9632	8.89
96a	-13.4310	116a	-4.8862	1.98
96a	-13.4310	117a	-4.7702	3.01

Warning: Σc²_i < 50 %

113 singlet∆E (eV): 7.56Osc. strength : 1.20E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.4893	103a	-8.1041	1.59
91a	-16.2519	102a	-8.4558	2.99
91a	-16.2519	103a	-8.1041	4.23
91a	-16.2519	104a	-7.9059	9.61
95a	-13.5700	111a	-5.4747	10.19
96a	-13.4310	113a	-5.0839	13.02
96a	-13.4310	114a	-5.0460	12.53
97a	-13.2176	113a	-5.0839	2.29
97a	-13.2176	115a	-4.9632	14.24
97a	-13.2176	116a	-4.8862	2.63

114 singlet∆E (eV): 7.57Osc. strength : 2.30E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.4893	103a	-8.1041	1.94
96a	-13.4310	113a	-5.0839	4.15
96a	-13.4310	114a	-5.0460	5.34
97a	-13.2176	117a	-4.7702	1.21
98a	-13.1425	113a	-5.0839	2.73
98a	-13.1425	114a	-5.0460	3.67
98a	-13.1425	115a	-4.9632	32.78
98a	-13.1425	116a	-4.8862	21.98
98a	-13.1425	117a	-4.7702	10.36
98a	-13.1425	118a	-4.6336	3.48

115 singlet∆E (eV): 7.58Osc. strength : 5.43E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.4893	103a	-8.1041	2
91a	-16.2519	103a	-8.1041	16.66
91a	-16.2519	104a	-7.9059	30.07
96a	-13.4310	113a	-5.0839	19.12
96a	-13.4310	114a	-5.0460	1.83
96a	-13.4310	117a	-4.7702	1.48
97a	-13.2176	114a	-5.0460	1.13
97a	-13.2176	115a	-4.9632	2.33
97a	-13.2176	116a	-4.8862	1.32
98a	-13.1425	113a	-5.0839	2.92

116 singlet∆E (eV): 7.60Osc. strength : 3.31E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.4893	103a	-8.1041	2.74
91a	-16.2519	104a	-7.9059	2.59
96a	-13.4310	113a	-5.0839	3.07
98a	-13.1425	113a	-5.0839	19.67
98a	-13.1425	114a	-5.0460	31.94
98a	-13.1425	115a	-4.9632	4.22
98a	-13.1425	116a	-4.8862	16.6
98a	-13.1425	117a	-4.7702	2
98a	-13.1425	118a	-4.6336	7.23

117 singlet∆E (eV): 7.63Osc. strength : 2.30E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.4893	103a	-8.1041	2.32
91a	-16.2519	104a	-7.9059	1.46
95a	-13.5700	111a	-5.4747	3.18
95a	-13.5700	112a	-5.3627	1.23
95a	-13.5700	118a	-4.6336	1.07
96a	-13.4310	112a	-5.3627	2.57
96a	-13.4310	114a	-5.0460	2.38
96a	-13.4310	115a	-4.9632	4.94
97a	-13.2176	116a	-4.8862	49.43
97a	-13.2176	117a	-4.7702	14.16

118 singlet∆E (eV): 7.66Osc. strength : 4.77E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.4893	103a	-8.1041	1.47
91a	-16.2519	104a	-7.9059	1.57
95a	-13.5700	112a	-5.3627	1.63
95a	-13.5700	113a	-5.0839	14.55
95a	-13.5700	114a	-5.0460	12
95a	-13.5700	115a	-4.9632	3.44
95a	-13.5700	118a	-4.6336	2.24
96a	-13.4310	113a	-5.0839	5.52
96a	-13.4310	114a	-5.0460	18.39
96a	-13.4310	118a	-4.6336	2.58

119 singlet∆E (eV): 7.67Osc. strength : 5.44E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.2519	104a	-7.9059	1.15
95a	-13.5700	111a	-5.4747	1.32
95a	-13.5700	112a	-5.3627	1.27
95a	-13.5700	113a	-5.0839	4.8
95a	-13.5700	114a	-5.0460	4.03
95a	-13.5700	115a	-4.9632	5.48
95a	-13.5700	117a	-4.7702	1.18
95a	-13.5700	118a	-4.6336	4.16
96a	-13.4310	113a	-5.0839	7.58
96a	-13.4310	114a	-5.0460	14.18

Warning: Σc²_i < 50 %

120 singlet∆E (eV): 7.69Osc. strength : 9.85E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-16.7010	102a	-8.4558	1.26
96a	-13.4310	113a	-5.0839	2.76
96a	-13.4310	114a	-5.0460	4.68
96a	-13.4310	115a	-4.9632	2.01
97a	-13.2176	115a	-4.9632	1.02
97a	-13.2176	116a	-4.8862	1.51
97a	-13.2176	118a	-4.6336	1.72
100a	-12.9428	111a	-5.4747	1.52
100a	-12.9428	112a	-5.3627	1.07
100a	-12.9428	113a	-5.0839	1.89

Warning: Σc²_i < 50 %

121 singlet∆E (eV): 7.70Osc. strength : 1.84E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-16.7010	102a	-8.4558	2.09
96a	-13.4310	113a	-5.0839	1.74
96a	-13.4310	114a	-5.0460	3.78
96a	-13.4310	115a	-4.9632	7.82
97a	-13.2176	117a	-4.7702	5.63
97a	-13.2176	118a	-4.6336	1.22
100a	-12.9428	113a	-5.0839	1.56
100a	-12.9428	116a	-4.8862	1.65
100a	-12.9428	117a	-4.7702	57.92
100a	-12.9428	118a	-4.6336	1.99

122 singlet∆E (eV): 7.71Osc. strength : 1.84E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-16.7010	102a	-8.4558	88.23
96a	-13.4310	113a	-5.0839	1.34
100a	-12.9428	117a	-4.7702	2.08

123 singlet∆E (eV): 7.72Osc. strength : 5.08E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-16.7010	102a	-8.4558	1.21
95a	-13.5700	113a	-5.0839	1.16
98a	-13.1425	111a	-5.4747	2.28
98a	-13.1425	113a	-5.0839	6.05
98a	-13.1425	114a	-5.0460	2.32
98a	-13.1425	116a	-4.8862	26.9
98a	-13.1425	117a	-4.7702	2.29
98a	-13.1425	118a	-4.6336	50.46
98a	-13.1425	121a	-4.1065	1.27

124 singlet∆E (eV): 7.75Osc. strength : 1.06E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-17.6214	101a	-8.7610	7.99
87a	-17.5334	101a	-8.7610	1.54
88a	-17.4296	101a	-8.7610	2.65
88a	-17.4296	102a	-8.4558	1.25
95a	-13.5700	114a	-5.0460	1.43
95a	-13.5700	115a	-4.9632	10.23
96a	-13.4310	111a	-5.4747	1.54
96a	-13.4310	115a	-4.9632	25.43
97a	-13.2176	113a	-5.0839	1.05
97a	-13.2176	115a	-4.9632	3.14

125 singlet∆E (eV): 7.76Osc. strength : 1.48E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-17.6214	101a	-8.7610	24.35
86a	-17.6214	102a	-8.4558	1.25
87a	-17.5334	101a	-8.7610	4.22
88a	-17.4296	101a	-8.7610	3.03
95a	-13.5700	111a	-5.4747	1.16
95a	-13.5700	113a	-5.0839	25.21
95a	-13.5700	114a	-5.0460	6.21
95a	-13.5700	115a	-4.9632	2.08
95a	-13.5700	116a	-4.8862	2.74
96a	-13.4310	113a	-5.0839	1.13

126 singlet∆E (eV): 7.77Osc. strength : 1.05E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-17.6214	101a	-8.7610	3.13
87a	-17.5334	101a	-8.7610	1.19
89a	-16.7010	102a	-8.4558	1.36
95a	-13.5700	113a	-5.0839	14.42
95a	-13.5700	114a	-5.0460	6.69
96a	-13.4310	113a	-5.0839	1.37
96a	-13.4310	115a	-4.9632	3.21
97a	-13.2176	116a	-4.8862	1.08
100a	-12.9428	113a	-5.0839	3.1
100a	-12.9428	118a	-4.6336	24.33

127 singlet∆E (eV): 7.78Osc. strength : 2.86E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-17.6214	101a	-8.7610	37.03
86a	-17.6214	102a	-8.4558	1.43
87a	-17.5334	101a	-8.7610	3.74
94a	-15.0369	107a	-6.3402	1.25
95a	-13.5700	113a	-5.0839	8.59
95a	-13.5700	114a	-5.0460	3.03
95a	-13.5700	115a	-4.9632	5.04
96a	-13.4310	115a	-4.9632	8.08
97a	-13.2176	117a	-4.7702	2.16
100a	-12.9428	118a	-4.6336	6.87

128 singlet∆E (eV): 7.82Osc. strength : 9.36E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-17.6214	101a	-8.7610	2.13
88a	-17.4296	101a	-8.7610	12.73
88a	-17.4296	102a	-8.4558	23.13
91a	-16.2519	104a	-7.9059	1.41
91a	-16.2519	105a	-7.6825	11.17
95a	-13.5700	114a	-5.0460	1.01
96a	-13.4310	116a	-4.8862	28.68
96a	-13.4310	117a	-4.7702	1.04
97a	-13.2176	117a	-4.7702	1.79
99a	-13.0028	119a	-4.4351	2.49

129 singlet∆E (eV): 7.83Osc. strength : 4.31E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-17.6214	101a	-8.7610	3.69
88a	-17.4296	101a	-8.7610	10.98
88a	-17.4296	102a	-8.4558	22.39
95a	-13.5700	115a	-4.9632	15.06
95a	-13.5700	117a	-4.7702	1.28
96a	-13.4310	116a	-4.8862	20.73
96a	-13.4310	117a	-4.7702	2.18
97a	-13.2176	118a	-4.6336	3.33
99a	-13.0028	119a	-4.4351	1.58
99a	-13.0028	120a	-4.2267	1.24

130 singlet∆E (eV): 7.83Osc. strength : 6.24E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-17.5334	101a	-8.7610	1.05
90a	-16.4893	103a	-8.1041	1.86
90a	-16.4893	104a	-7.9059	1.64
92a	-15.3860	107a	-6.3402	1.36
93a	-15.0897	107a	-6.3402	5.83
94a	-15.0369	107a	-6.3402	68.82
94a	-15.0369	111a	-5.4747	1.12
95a	-13.5700	115a	-4.9632	1.8
95a	-13.5700	116a	-4.8862	1.74
96a	-13.4310	117a	-4.7702	1.12

131 singlet∆E (eV): 7.85Osc. strength : 5.02E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-17.4296	101a	-8.7610	2.06
88a	-17.4296	102a	-8.4558	5.15
91a	-16.2519	105a	-7.6825	1.17
95a	-13.5700	111a	-5.4747	1.49
95a	-13.5700	112a	-5.3627	1.63
95a	-13.5700	113a	-5.0839	4.22
95a	-13.5700	114a	-5.0460	1.53
95a	-13.5700	115a	-4.9632	18.56
95a	-13.5700	116a	-4.8862	5.9
95a	-13.5700	117a	-4.7702	3.07

Warning: Σc²_i < 50 %

132 singlet∆E (eV): 7.85Osc. strength : 1.68E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.4893	104a	-7.9059	1.61
95a	-13.5700	114a	-5.0460	1.33
96a	-13.4310	116a	-4.8862	5.88
99a	-13.0028	115a	-4.9632	2.53
99a	-13.0028	116a	-4.8862	1.12
99a	-13.0028	118a	-4.6336	5.09
99a	-13.0028	119a	-4.4351	51.68
99a	-13.0028	120a	-4.2267	14.15
99a	-13.0028	125a	-3.7181	1.52

133 singlet∆E (eV): 7.86Osc. strength : 2.18E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.2519	105a	-7.6825	2.08
96a	-13.4310	117a	-4.7702	1.32
98a	-13.1425	113a	-5.0839	3.57
98a	-13.1425	114a	-5.0460	2.18
98a	-13.1425	115a	-4.9632	7.25
98a	-13.1425	116a	-4.8862	2.69
98a	-13.1425	117a	-4.7702	62.78
98a	-13.1425	118a	-4.6336	11.55
98a	-13.1425	121a	-4.1065	1.54

134 singlet∆E (eV): 7.87Osc. strength : 8.27E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-17.4296	102a	-8.4558	1.78
90a	-16.4893	104a	-7.9059	2.8
91a	-16.2519	104a	-7.9059	1.62
91a	-16.2519	105a	-7.6825	56.71
91a	-16.2519	106a	-6.9480	1.78
93a	-15.0897	107a	-6.3402	5.4
95a	-13.5700	114a	-5.0460	2.18
96a	-13.4310	115a	-4.9632	1.52
96a	-13.4310	116a	-4.8862	9.89
98a	-13.1425	117a	-4.7702	1.24

135 singlet∆E (eV): 7.88Osc. strength : 6.98E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-17.6214	101a	-8.7610	2.29
88a	-17.4296	101a	-8.7610	1.09
90a	-16.4893	101a	-8.7610	1
90a	-16.4893	104a	-7.9059	7.67
91a	-16.2519	105a	-7.6825	6.37
94a	-15.0369	107a	-6.3402	4.14
95a	-13.5700	114a	-5.0460	30.5
95a	-13.5700	115a	-4.9632	12.5
95a	-13.5700	116a	-4.8862	4.34
96a	-13.4310	114a	-5.0460	1.21

136 singlet∆E (eV): 7.89Osc. strength : 3.68E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-17.5334	101a	-8.7610	3.68
91a	-16.2519	105a	-7.6825	1.94
99a	-13.0028	114a	-5.0460	1.29
99a	-13.0028	117a	-4.7702	5.11
99a	-13.0028	118a	-4.6336	73.32
99a	-13.0028	119a	-4.4351	5.78
99a	-13.0028	120a	-4.2267	1.02

137 singlet∆E (eV): 7.90Osc. strength : 4.00E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-17.7166	101a	-8.7610	2.7
86a	-17.6214	101a	-8.7610	9.18
87a	-17.5334	101a	-8.7610	55.97
87a	-17.5334	105a	-7.6825	1.13
88a	-17.4296	101a	-8.7610	1.57
88a	-17.4296	102a	-8.4558	8.23
90a	-16.4893	104a	-7.9059	1.19
94a	-15.0369	107a	-6.3402	1.27
96a	-13.4310	117a	-4.7702	4.23
97a	-13.2176	117a	-4.7702	1.95

138 singlet∆E (eV): 7.90Osc. strength : 1.59E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-17.5334	101a	-8.7610	4.4
90a	-16.4893	103a	-8.1041	2.33
90a	-16.4893	104a	-7.9059	40.33
90a	-16.4893	105a	-7.6825	3.81
91a	-16.2519	105a	-7.6825	1.17
92a	-15.3860	107a	-6.3402	4.96
93a	-15.0897	107a	-6.3402	7.14
95a	-13.5700	114a	-5.0460	3.81
95a	-13.5700	115a	-4.9632	1.38
95a	-13.5700	116a	-4.8862	1.84

139 singlet∆E (eV): 7.91Osc. strength : 2.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-17.5334	101a	-8.7610	1.64
88a	-17.4296	102a	-8.4558	1.38
90a	-16.4893	104a	-7.9059	11.85
91a	-16.2519	105a	-7.6825	1.82
93a	-15.0897	107a	-6.3402	2.55
94a	-15.0369	107a	-6.3402	5.22
95a	-13.5700	114a	-5.0460	1.06
96a	-13.4310	116a	-4.8862	1.39
96a	-13.4310	117a	-4.7702	37.05
96a	-13.4310	118a	-4.6336	2.42

140 singlet∆E (eV): 7.91Osc. strength : 7.40E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.4893	104a	-7.9059	13.73
91a	-16.2519	105a	-7.6825	4.49
92a	-15.3860	107a	-6.3402	1.79
93a	-15.0897	107a	-6.3402	51.87
93a	-15.0897	108a	-6.0878	6.83
94a	-15.0369	107a	-6.3402	3.51
94a	-15.0369	108a	-6.0878	3.76
95a	-13.5700	116a	-4.8862	1.34
96a	-13.4310	116a	-4.8862	1.18

141 singlet∆E (eV): 7.96Osc. strength : 1.34E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-15.3860	107a	-6.3402	2.13
95a	-13.5700	116a	-4.8862	1.36
96a	-13.4310	117a	-4.7702	2.3
97a	-13.2176	118a	-4.6336	1.81
100a	-12.9428	115a	-4.9632	1.84
100a	-12.9428	119a	-4.4351	70.52
100a	-12.9428	122a	-4.0762	1.56
100a	-12.9428	123a	-3.8511	1.93
100a	-12.9428	124a	-3.7906	2.75

142 singlet∆E (eV): 7.96Osc. strength : 2.80E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.4893	105a	-7.6825	1.8
92a	-15.3860	107a	-6.3402	13.38
95a	-13.5700	113a	-5.0839	3.88
95a	-13.5700	114a	-5.0460	1.44
95a	-13.5700	115a	-4.9632	1.54
95a	-13.5700	116a	-4.8862	46.31
95a	-13.5700	117a	-4.7702	3.61
96a	-13.4310	118a	-4.6336	1.39
97a	-13.2176	118a	-4.6336	11.28
97a	-13.2176	121a	-4.1065	1.41

143 singlet∆E (eV): 7.97Osc. strength : 1.13E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.4893	103a	-8.1041	2.29
90a	-16.4893	104a	-7.9059	2.2
90a	-16.4893	105a	-7.6825	10.68
90a	-16.4893	106a	-6.9480	1.36
92a	-15.3860	107a	-6.3402	44.63
92a	-15.3860	108a	-6.0878	1.71
93a	-15.0897	107a	-6.3402	6.04
95a	-13.5700	116a	-4.8862	7.02
96a	-13.4310	117a	-4.7702	1.09
97a	-13.2176	117a	-4.7702	1.14

144 singlet∆E (eV): 8.02Osc. strength : 1.88E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-15.0897	108a	-6.0878	1.57
93a	-15.0897	109a	-5.8961	2.48
94a	-15.0369	108a	-6.0878	1.55
94a	-15.0369	109a	-5.8961	2.26
99a	-13.0028	119a	-4.4351	19.19
99a	-13.0028	120a	-4.2267	53.16
99a	-13.0028	121a	-4.1065	1.77
99a	-13.0028	122a	-4.0762	2.22
99a	-13.0028	125a	-3.7181	1.85
99a	-13.0028	128a	-3.4476	1.7

145 singlet∆E (eV): 8.04Osc. strength : 1.51E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-16.7010	103a	-8.1041	1.22
91a	-16.2519	105a	-7.6825	1.72
91a	-16.2519	106a	-6.9480	2.22
93a	-15.0897	107a	-6.3402	4.89
93a	-15.0897	108a	-6.0878	10.47
93a	-15.0897	109a	-5.8961	14.44
94a	-15.0369	108a	-6.0878	5.76
94a	-15.0369	109a	-5.8961	9.4
95a	-13.5700	118a	-4.6336	3.4
96a	-13.4310	117a	-4.7702	3.01

146 singlet∆E (eV): 8.05Osc. strength : 3.93E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-17.6214	103a	-8.1041	1.13
88a	-17.4296	101a	-8.7610	1.4
89a	-16.7010	103a	-8.1041	4.04
91a	-16.2519	106a	-6.9480	1.87
93a	-15.0897	107a	-6.3402	2.2
93a	-15.0897	108a	-6.0878	6.01
93a	-15.0897	109a	-5.8961	7.12
94a	-15.0369	108a	-6.0878	4.21
94a	-15.0369	109a	-5.8961	6.08
95a	-13.5700	116a	-4.8862	1.98

Warning: Σc²_i < 50 %

147 singlet∆E (eV): 8.06Osc. strength : 2.78E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-17.6214	103a	-8.1041	4.09
88a	-17.4296	104a	-7.9059	2.11
89a	-16.7010	103a	-8.1041	53.69
90a	-16.4893	103a	-8.1041	1.54
90a	-16.4893	105a	-7.6825	16.91
92a	-15.3860	107a	-6.3402	2.77
95a	-13.5700	118a	-4.6336	2.22
97a	-13.2176	119a	-4.4351	2.31

148 singlet∆E (eV): 8.08Osc. strength : 2.36E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-17.4296	103a	-8.1041	2.22
88a	-17.4296	104a	-7.9059	4.86
89a	-16.7010	103a	-8.1041	26.92
90a	-16.4893	105a	-7.6825	38.41
92a	-15.3860	107a	-6.3402	9.39
97a	-13.2176	119a	-4.4351	2.16
97a	-13.2176	120a	-4.2267	2.69

149 singlet∆E (eV): 8.09Osc. strength : 4.28E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-17.8734	101a	-8.7610	1.89
84a	-17.8734	105a	-7.6825	1.06
85a	-17.7166	101a	-8.7610	1.07
87a	-17.5334	102a	-8.4558	8.04
87a	-17.5334	104a	-7.9059	8.47
87a	-17.5334	105a	-7.6825	37.78
88a	-17.4296	101a	-8.7610	7.38
88a	-17.4296	102a	-8.4558	5.4
88a	-17.4296	104a	-7.9059	1.69
89a	-16.7010	103a	-8.1041	1.53

150 singlet∆E (eV): 8.09Osc. strength : 1.47E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-17.5334	105a	-7.6825	3.31
88a	-17.4296	104a	-7.9059	1.48
90a	-16.4893	105a	-7.6825	1.75
93a	-15.0897	110a	-5.7754	2.24
94a	-15.0369	110a	-5.7754	1
95a	-13.5700	116a	-4.8862	2.92
95a	-13.5700	117a	-4.7702	2.58
95a	-13.5700	118a	-4.6336	25.64
96a	-13.4310	117a	-4.7702	4.13
96a	-13.4310	118a	-4.6336	3.06

Warning: Σc²_i < 50 %

151 singlet∆E (eV): 8.10Osc. strength : 6.47E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-17.5334	105a	-7.6825	2.2
90a	-16.4893	105a	-7.6825	5.92
92a	-15.3860	107a	-6.3402	2.26
93a	-15.0897	110a	-5.7754	1.02
96a	-13.4310	119a	-4.4351	2.36
96a	-13.4310	120a	-4.2267	1.21
97a	-13.2176	119a	-4.4351	3.37
97a	-13.2176	120a	-4.2267	5
98a	-13.1425	117a	-4.7702	1.7
98a	-13.1425	119a	-4.4351	54.36

152 singlet∆E (eV): 8.11Osc. strength : 7.83E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-17.5334	101a	-8.7610	1.17
87a	-17.5334	102a	-8.4558	1.18
87a	-17.5334	104a	-7.9059	1.59
87a	-17.5334	105a	-7.6825	3.61
88a	-17.4296	101a	-8.7610	1.72
88a	-17.4296	104a	-7.9059	1.1
90a	-16.4893	105a	-7.6825	6.4
92a	-15.3860	107a	-6.3402	2.47
93a	-15.0897	110a	-5.7754	3.05
94a	-15.0369	110a	-5.7754	1.27

Warning: Σc²_i < 50 %

153 singlet∆E (eV): 8.14Osc. strength : 1.09E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-18.0247	101a	-8.7610	1.03
84a	-17.8734	101a	-8.7610	7.46
85a	-17.7166	101a	-8.7610	1.43
87a	-17.5334	101a	-8.7610	10.96
87a	-17.5334	102a	-8.4558	3.27
87a	-17.5334	104a	-7.9059	2.45
87a	-17.5334	105a	-7.6825	5.77
88a	-17.4296	101a	-8.7610	25.73
88a	-17.4296	102a	-8.4558	12.13
88a	-17.4296	103a	-8.1041	1.58

154 singlet∆E (eV): 8.15Osc. strength : 7.16E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-16.7010	104a	-7.9059	1.34
89a	-16.7010	105a	-7.6825	1.36
96a	-13.4310	119a	-4.4351	4.74
100a	-12.9428	115a	-4.9632	1.41
100a	-12.9428	119a	-4.4351	4.28
100a	-12.9428	120a	-4.2267	11.69
100a	-12.9428	121a	-4.1065	25.49
100a	-12.9428	122a	-4.0762	21.79
100a	-12.9428	123a	-3.8511	5.84
100a	-12.9428	125a	-3.7181	1.27

155 singlet∆E (eV): 8.16Osc. strength : 1.42E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-17.6214	103a	-8.1041	3.68
88a	-17.4296	103a	-8.1041	7.46
88a	-17.4296	104a	-7.9059	15.88
88a	-17.4296	105a	-7.6825	1.17
89a	-16.7010	104a	-7.9059	1.41
90a	-16.4893	104a	-7.9059	1.46
90a	-16.4893	105a	-7.6825	2.16
93a	-15.0897	110a	-5.7754	1.17
95a	-13.5700	116a	-4.8862	1.14
95a	-13.5700	117a	-4.7702	22.15

156 singlet∆E (eV): 8.17Osc. strength : 2.17E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-17.8734	101a	-8.7610	1.46
86a	-17.6214	102a	-8.4558	1.95
86a	-17.6214	103a	-8.1041	33.61
86a	-17.6214	104a	-7.9059	4.77
88a	-17.4296	103a	-8.1041	2.84
88a	-17.4296	104a	-7.9059	2.56
89a	-16.7010	103a	-8.1041	3.92
95a	-13.5700	116a	-4.8862	2.81
95a	-13.5700	117a	-4.7702	16.88
95a	-13.5700	119a	-4.4351	1.27

157 singlet∆E (eV): 8.18Osc. strength : 4.98E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-17.8734	101a	-8.7610	1.54
86a	-17.6214	102a	-8.4558	1.39
86a	-17.6214	103a	-8.1041	23.3
86a	-17.6214	104a	-7.9059	2.2
87a	-17.5334	103a	-8.1041	1.27
88a	-17.4296	101a	-8.7610	2.38
88a	-17.4296	102a	-8.4558	1.46
88a	-17.4296	103a	-8.1041	2.05
88a	-17.4296	104a	-7.9059	12.19
89a	-16.7010	103a	-8.1041	1.06

Warning: Σc²_i < 50 %

158 singlet∆E (eV): 8.19Osc. strength : 1.20E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-17.6214	103a	-8.1041	3.4
88a	-17.4296	103a	-8.1041	1.32
88a	-17.4296	104a	-7.9059	4.45
89a	-16.7010	104a	-7.9059	5.95
89a	-16.7010	105a	-7.6825	6.7
96a	-13.4310	118a	-4.6336	11.37
96a	-13.4310	119a	-4.4351	3.85
97a	-13.2176	120a	-4.2267	5.33
100a	-12.9428	119a	-4.4351	1.14
100a	-12.9428	120a	-4.2267	16.12

159 singlet∆E (eV): 8.19Osc. strength : 4.40E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-17.8734	101a	-8.7610	1.6
95a	-13.5700	117a	-4.7702	12.23
95a	-13.5700	118a	-4.6336	2.29
95a	-13.5700	119a	-4.4351	1.03
96a	-13.4310	117a	-4.7702	1.26
96a	-13.4310	118a	-4.6336	42.63
96a	-13.4310	119a	-4.4351	1.35
97a	-13.2176	118a	-4.6336	4.44
97a	-13.2176	120a	-4.2267	2.59
97a	-13.2176	121a	-4.1065	1.38

160 singlet∆E (eV): 8.21Osc. strength : 5.70E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-17.4296	104a	-7.9059	1.27
98a	-13.1425	116a	-4.8862	1.18
98a	-13.1425	119a	-4.4351	1.13
98a	-13.1425	120a	-4.2267	17.94
98a	-13.1425	121a	-4.1065	18.88
98a	-13.1425	122a	-4.0762	13.15
98a	-13.1425	123a	-3.8511	1.11
98a	-13.1425	124a	-3.7906	5.19
98a	-13.1425	126a	-3.5725	13.43
98a	-13.1425	127a	-3.4920	1.27

161 singlet∆E (eV): 8.23Osc. strength : 1.48E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-17.4296	103a	-8.1041	1.43
88a	-17.4296	104a	-7.9059	4.1
93a	-15.0897	108a	-6.0878	1.64
93a	-15.0897	110a	-5.7754	21.92
94a	-15.0369	109a	-5.8961	5.41
94a	-15.0369	110a	-5.7754	25.32
96a	-13.4310	119a	-4.4351	21.95
96a	-13.4310	120a	-4.2267	1.31
100a	-12.9428	121a	-4.1065	1.05

162 singlet∆E (eV): 8.24Osc. strength : 1.31E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
80a	-18.7430	102a	-8.4558	1.67
83a	-18.0247	102a	-8.4558	2.31
84a	-17.8734	101a	-8.7610	12.32
84a	-17.8734	102a	-8.4558	2.19
85a	-17.7166	101a	-8.7610	8.06
85a	-17.7166	102a	-8.4558	2.66
85a	-17.7166	105a	-7.6825	1.77
87a	-17.5334	102a	-8.4558	13.1
87a	-17.5334	105a	-7.6825	1.03
88a	-17.4296	101a	-8.7610	4.11

Warning: Σc²_i < 50 %

163 singlet∆E (eV): 8.25Osc. strength : 2.57E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-17.8734	101a	-8.7610	1.12
87a	-17.5334	102a	-8.4558	1.11
93a	-15.0897	108a	-6.0878	1.38
93a	-15.0897	109a	-5.8961	1.13
94a	-15.0369	108a	-6.0878	4.85
96a	-13.4310	119a	-4.4351	1.61
99a	-13.0028	121a	-4.1065	2.09
100a	-12.9428	118a	-4.6336	2.14
100a	-12.9428	121a	-4.1065	30.47
100a	-12.9428	122a	-4.0762	30.56

164 singlet∆E (eV): 8.26Osc. strength : 1.06E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-17.8734	101a	-8.7610	3.88
85a	-17.7166	101a	-8.7610	4.35
85a	-17.7166	105a	-7.6825	2.06
87a	-17.5334	102a	-8.4558	2.93
88a	-17.4296	101a	-8.7610	1.41
93a	-15.0897	108a	-6.0878	7.68
93a	-15.0897	109a	-5.8961	5.01
94a	-15.0369	108a	-6.0878	20.57
94a	-15.0369	109a	-5.8961	2.88
94a	-15.0369	110a	-5.7754	2.6

165 singlet∆E (eV): 8.26Osc. strength : 1.87E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-15.0897	109a	-5.8961	1.34
94a	-15.0369	108a	-6.0878	6.2
94a	-15.0369	110a	-5.7754	1.42
96a	-13.4310	118a	-4.6336	1.26
96a	-13.4310	119a	-4.4351	2.81
99a	-13.0028	117a	-4.7702	1.78
99a	-13.0028	120a	-4.2267	5.48
99a	-13.0028	121a	-4.1065	34.03
99a	-13.0028	122a	-4.0762	4.91
99a	-13.0028	125a	-3.7181	3.83

166 singlet∆E (eV): 8.27Osc. strength : 3.87E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-17.8734	101a	-8.7610	1.15
85a	-17.7166	101a	-8.7610	2.22
87a	-17.5334	102a	-8.4558	3.93
88a	-17.4296	101a	-8.7610	1.52
88a	-17.4296	102a	-8.4558	1.31
88a	-17.4296	104a	-7.9059	1.19
93a	-15.0897	110a	-5.7754	9.66
94a	-15.0369	108a	-6.0878	1.14
94a	-15.0369	110a	-5.7754	2.81
95a	-13.5700	117a	-4.7702	4.68

Warning: Σc²_i < 50 %

167 singlet∆E (eV): 8.29Osc. strength : 9.05E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-17.8734	101a	-8.7610	1.04
85a	-17.7166	101a	-8.7610	1.67
89a	-16.7010	104a	-7.9059	30.14
89a	-16.7010	105a	-7.6825	3.63
93a	-15.0897	109a	-5.8961	1.08
94a	-15.0369	109a	-5.8961	1.91
96a	-13.4310	119a	-4.4351	2.06
97a	-13.2176	120a	-4.2267	1.85
97a	-13.2176	121a	-4.1065	1.04
97a	-13.2176	124a	-3.7906	1.38

Warning: Σc²_i < 50 %

168 singlet∆E (eV): 8.30Osc. strength : 3.11E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-18.0247	101a	-8.7610	1.03
83a	-18.0247	102a	-8.4558	1.03
84a	-17.8734	102a	-8.4558	1.43
85a	-17.7166	101a	-8.7610	6.87
85a	-17.7166	104a	-7.9059	3.45
85a	-17.7166	105a	-7.6825	13.98
87a	-17.5334	102a	-8.4558	7.48
93a	-15.0897	107a	-6.3402	1
93a	-15.0897	108a	-6.0878	6.98
93a	-15.0897	109a	-5.8961	6.99

169 singlet∆E (eV): 8.32Osc. strength : 3.34E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
79a	-19.0794	101a	-8.7610	1.56
83a	-18.0247	101a	-8.7610	1.47
84a	-17.8734	101a	-8.7610	25.12
84a	-17.8734	102a	-8.4558	1.66
85a	-17.7166	101a	-8.7610	5.49
85a	-17.7166	102a	-8.4558	4.58
85a	-17.7166	105a	-7.6825	4.45
87a	-17.5334	102a	-8.4558	22.77
87a	-17.5334	104a	-7.9059	1.21
87a	-17.5334	105a	-7.6825	3.24

170 singlet∆E (eV): 8.33Osc. strength : 1.06E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-17.8734	101a	-8.7610	6.93
84a	-17.8734	105a	-7.6825	1.6
85a	-17.7166	101a	-8.7610	3.86
85a	-17.7166	104a	-7.9059	3.85
85a	-17.7166	105a	-7.6825	17.41
89a	-16.7010	104a	-7.9059	1.94
92a	-15.3860	108a	-6.0878	2.06
93a	-15.0897	108a	-6.0878	4.75
93a	-15.0897	110a	-5.7754	3.43
94a	-15.0369	108a	-6.0878	6.81

171 singlet∆E (eV): 8.33Osc. strength : 2.43E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-17.7166	101a	-8.7610	5.22
85a	-17.7166	105a	-7.6825	3.88
87a	-17.5334	102a	-8.4558	3.35
89a	-16.7010	104a	-7.9059	10.67
93a	-15.0897	108a	-6.0878	1.57
93a	-15.0897	109a	-5.8961	1.25
94a	-15.0369	110a	-5.7754	1.38
95a	-13.5700	118a	-4.6336	3.45
95a	-13.5700	119a	-4.4351	3.78
96a	-13.4310	119a	-4.4351	3.89

Warning: Σc²_i < 50 %

172 singlet∆E (eV): 8.34Osc. strength : 1.94E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-17.8734	101a	-8.7610	1.58
85a	-17.7166	105a	-7.6825	1.58
89a	-16.7010	104a	-7.9059	5.26
92a	-15.3860	108a	-6.0878	1.71
93a	-15.0897	108a	-6.0878	13.39
93a	-15.0897	109a	-5.8961	13.44
94a	-15.0369	110a	-5.7754	1.31
95a	-13.5700	119a	-4.4351	1.61
97a	-13.2176	120a	-4.2267	1.01
97a	-13.2176	122a	-4.0762	3.14

Warning: Σc²_i < 50 %

173 singlet∆E (eV): 8.34Osc. strength : 2.71E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-18.0247	101a	-8.7610	1.06
95a	-13.5700	119a	-4.4351	1.11
98a	-13.1425	122a	-4.0762	1.72
99a	-13.0028	118a	-4.6336	2.35
99a	-13.0028	120a	-4.2267	1.7
99a	-13.0028	121a	-4.1065	36.24
99a	-13.0028	122a	-4.0762	8.57
99a	-13.0028	123a	-3.8511	6.05
99a	-13.0028	125a	-3.7181	5.5
99a	-13.0028	127a	-3.4920	8.06

174 singlet∆E (eV): 8.35Osc. strength : 2.79E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-17.8734	101a	-8.7610	1.11
87a	-17.5334	102a	-8.4558	1.14
89a	-16.7010	104a	-7.9059	12.29
91a	-16.2519	106a	-6.9480	1.18
92a	-15.3860	108a	-6.0878	6.51
93a	-15.0897	108a	-6.0878	7.12
93a	-15.0897	109a	-5.8961	7.42
93a	-15.0897	110a	-5.7754	1.21
94a	-15.0369	108a	-6.0878	1.11
94a	-15.0369	109a	-5.8961	1.99

Warning: Σc²_i < 50 %

175 singlet∆E (eV): 8.37Osc. strength : 8.16E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-16.7010	104a	-7.9059	2.32
91a	-16.2519	106a	-6.9480	1.46
92a	-15.3860	108a	-6.0878	5.11
93a	-15.0897	108a	-6.0878	1.58
93a	-15.0897	109a	-5.8961	1.77
95a	-13.5700	118a	-4.6336	3.54
96a	-13.4310	120a	-4.2267	6.01
96a	-13.4310	122a	-4.0762	1.11
97a	-13.2176	122a	-4.0762	22.92
98a	-13.1425	120a	-4.2267	10.69

176 singlet∆E (eV): 8.38Osc. strength : 3.58E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-16.7010	104a	-7.9059	2.95
89a	-16.7010	105a	-7.6825	1.47
91a	-16.2519	106a	-6.9480	18.16
93a	-15.0897	109a	-5.8961	1.63
95a	-13.5700	119a	-4.4351	2.98
96a	-13.4310	120a	-4.2267	10.5
97a	-13.2176	121a	-4.1065	5.13
99a	-13.0028	122a	-4.0762	32.84
99a	-13.0028	125a	-3.7181	1.65
99a	-13.0028	130a	-3.3231	1.21

177 singlet∆E (eV): 8.38Osc. strength : 8.63E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
80a	-18.7430	102a	-8.4558	1.88
82a	-18.2044	102a	-8.4558	1.8
83a	-18.0247	101a	-8.7610	2.91
83a	-18.0247	102a	-8.4558	2.09
87a	-17.5334	102a	-8.4558	1.78
89a	-16.7010	104a	-7.9059	2.27
89a	-16.7010	105a	-7.6825	1.37
91a	-16.2519	106a	-6.9480	17.15
93a	-15.0897	109a	-5.8961	1.58
95a	-13.5700	119a	-4.4351	1.27

Warning: Σc²_i < 50 %

178 singlet∆E (eV): 8.39Osc. strength : 1.09E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.2519	106a	-6.9480	29.83
92a	-15.3860	108a	-6.0878	9.99
93a	-15.0897	109a	-5.8961	3.9
95a	-13.5700	119a	-4.4351	5.19
96a	-13.4310	120a	-4.2267	6.9
97a	-13.2176	121a	-4.1065	19.63
97a	-13.2176	122a	-4.0762	2.13
98a	-13.1425	121a	-4.1065	2.55
98a	-13.1425	122a	-4.0762	3

179 singlet∆E (eV): 8.39Osc. strength : 6.44E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
80a	-18.7430	102a	-8.4558	3.23
82a	-18.2044	101a	-8.7610	1.98
82a	-18.2044	102a	-8.4558	2.74
83a	-18.0247	101a	-8.7610	7.03
83a	-18.0247	102a	-8.4558	3.71
84a	-17.8734	101a	-8.7610	1.54
87a	-17.5334	102a	-8.4558	4.33
91a	-16.2519	106a	-6.9480	10.81
92a	-15.3860	107a	-6.3402	1.61
92a	-15.3860	108a	-6.0878	26.98

180 singlet∆E (eV): 8.40Osc. strength : 1.68E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
80a	-18.7430	101a	-8.7610	1.6
80a	-18.7430	102a	-8.4558	5.63
82a	-18.2044	101a	-8.7610	2.76
82a	-18.2044	102a	-8.4558	5.28
83a	-18.0247	101a	-8.7610	9.42
83a	-18.0247	102a	-8.4558	5.7
84a	-17.8734	102a	-8.4558	1.33
87a	-17.5334	102a	-8.4558	7.57
89a	-16.7010	104a	-7.9059	1.74
89a	-16.7010	105a	-7.6825	1.5

Warning: Σc²_i < 50 %

181 singlet∆E (eV): 8.42Osc. strength : 4.52E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-18.3315	101a	-8.7610	1.39
84a	-17.8734	101a	-8.7610	18.72
85a	-17.7166	101a	-8.7610	46.61
85a	-17.7166	102a	-8.4558	1.8
85a	-17.7166	104a	-7.9059	3.22
85a	-17.7166	105a	-7.6825	14.3
87a	-17.5334	101a	-8.7610	1.09
97a	-13.2176	121a	-4.1065	1.09

182 singlet∆E (eV): 8.42Osc. strength : 4.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-17.7166	101a	-8.7610	2.12
89a	-16.7010	104a	-7.9059	3
89a	-16.7010	105a	-7.6825	12.57
91a	-16.2519	106a	-6.9480	1.45
93a	-15.0897	108a	-6.0878	1.37
93a	-15.0897	109a	-5.8961	2.16
93a	-15.0897	110a	-5.7754	4.6
94a	-15.0369	108a	-6.0878	2.44
94a	-15.0369	109a	-5.8961	1.09
94a	-15.0369	110a	-5.7754	1.81

Warning: Σc²_i < 50 %

183 singlet∆E (eV): 8.44Osc. strength : 3.28E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-13.5700	119a	-4.4351	11.64
95a	-13.5700	120a	-4.2267	1.59
96a	-13.4310	120a	-4.2267	2.67
97a	-13.2176	122a	-4.0762	4.67
98a	-13.1425	117a	-4.7702	1.31
98a	-13.1425	119a	-4.4351	3.19
98a	-13.1425	120a	-4.2267	23.15
98a	-13.1425	121a	-4.1065	29.93
98a	-13.1425	122a	-4.0762	5.2
98a	-13.1425	131a	-3.2831	1.37

184 singlet∆E (eV): 8.44Osc. strength : 8.85E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-16.7010	104a	-7.9059	4.1
89a	-16.7010	105a	-7.6825	17.97
93a	-15.0897	110a	-5.7754	3.22
94a	-15.0369	110a	-5.7754	3.29
94a	-15.0369	111a	-5.4747	1.6
95a	-13.5700	119a	-4.4351	19.81
95a	-13.5700	120a	-4.2267	2.09
97a	-13.2176	122a	-4.0762	3.77
97a	-13.2176	123a	-3.8511	1.01
97a	-13.2176	124a	-3.7906	1.44

185 singlet∆E (eV): 8.46Osc. strength : 5.05E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-16.7010	105a	-7.6825	9.17
94a	-15.0369	110a	-5.7754	2.55
95a	-13.5700	122a	-4.0762	1.04
96a	-13.4310	119a	-4.4351	2.08
96a	-13.4310	120a	-4.2267	16.59
96a	-13.4310	121a	-4.1065	2.02
96a	-13.4310	122a	-4.0762	2.51
97a	-13.2176	120a	-4.2267	6.53
97a	-13.2176	121a	-4.1065	19.86
97a	-13.2176	122a	-4.0762	4.51

186 singlet∆E (eV): 8.48Osc. strength : 2.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-13.4310	121a	-4.1065	1.01
97a	-13.2176	121a	-4.1065	1.3
100a	-12.9428	121a	-4.1065	8.87
100a	-12.9428	122a	-4.0762	2.45
100a	-12.9428	123a	-3.8511	7.62
100a	-12.9428	124a	-3.7906	29.93
100a	-12.9428	125a	-3.7181	11.62
100a	-12.9428	126a	-3.5725	3.23
100a	-12.9428	128a	-3.4476	18.72
100a	-12.9428	129a	-3.3455	1.31

187 singlet∆E (eV): 8.49Osc. strength : 3.27E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-18.0247	101a	-8.7610	1.01
89a	-16.7010	105a	-7.6825	3.45
93a	-15.0897	109a	-5.8961	8.4
93a	-15.0897	110a	-5.7754	16.39
93a	-15.0897	111a	-5.4747	1.84
94a	-15.0369	109a	-5.8961	13.98
94a	-15.0369	110a	-5.7754	30.34
94a	-15.0369	111a	-5.4747	2.02
96a	-13.4310	120a	-4.2267	2.54
97a	-13.2176	121a	-4.1065	1.69

188 singlet∆E (eV): 8.51Osc. strength : 1.12E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-18.2044	102a	-8.4558	1.26
83a	-18.0247	101a	-8.7610	8.89
83a	-18.0247	102a	-8.4558	1.14
84a	-17.8734	102a	-8.4558	2.68
95a	-13.5700	120a	-4.2267	1.32
95a	-13.5700	121a	-4.1065	1.2
97a	-13.2176	123a	-3.8511	1.68
98a	-13.1425	120a	-4.2267	2.25
98a	-13.1425	121a	-4.1065	6.89
98a	-13.1425	122a	-4.0762	8.14

Warning: Σc²_i < 50 %

189 singlet∆E (eV): 8.52Osc. strength : 6.72E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
79a	-19.0794	101a	-8.7610	1.99
80a	-18.7430	102a	-8.4558	2.27
82a	-18.2044	101a	-8.7610	2.24
82a	-18.2044	102a	-8.4558	3.29
83a	-18.0247	101a	-8.7610	40.7
83a	-18.0247	105a	-7.6825	1.26
84a	-17.8734	102a	-8.4558	8.98
84a	-17.8734	105a	-7.6825	3.61
85a	-17.7166	102a	-8.4558	1.71
87a	-17.5334	102a	-8.4558	1.66

190 singlet∆E (eV): 8.54Osc. strength : 2.32E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.4893	106a	-6.9480	1.25
92a	-15.3860	109a	-5.8961	2.19
95a	-13.5700	119a	-4.4351	3.08
95a	-13.5700	120a	-4.2267	12.53
95a	-13.5700	121a	-4.1065	9.68
95a	-13.5700	122a	-4.0762	1.4
95a	-13.5700	126a	-3.5725	1.17
96a	-13.4310	120a	-4.2267	2.07
96a	-13.4310	121a	-4.1065	1.87
96a	-13.4310	123a	-3.8511	3.24

Warning: Σc²_i < 50 %

191 singlet∆E (eV): 8.57Osc. strength : 2.64E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-18.2044	101a	-8.7610	2.53
82a	-18.2044	102a	-8.4558	1.39
83a	-18.0247	101a	-8.7610	1.77
83a	-18.0247	102a	-8.4558	2
83a	-18.0247	105a	-7.6825	1.16
84a	-17.8734	102a	-8.4558	3.24
84a	-17.8734	104a	-7.9059	1.15
84a	-17.8734	105a	-7.6825	4.06
86a	-17.6214	102a	-8.4558	1.22
90a	-16.4893	106a	-6.9480	32.06

192 singlet∆E (eV): 8.57Osc. strength : 3.86E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.4893	106a	-6.9480	2.05
96a	-13.4310	121a	-4.1065	1.25
97a	-13.2176	123a	-3.8511	1.35
99a	-13.0028	119a	-4.4351	1.34
99a	-13.0028	120a	-4.2267	2.59
99a	-13.0028	121a	-4.1065	1.76
99a	-13.0028	123a	-3.8511	48.64
99a	-13.0028	124a	-3.7906	7.55
99a	-13.0028	125a	-3.7181	15.15
99a	-13.0028	126a	-3.5725	3.4

193 singlet∆E (eV): 8.58Osc. strength : 5.39E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-18.2044	101a	-8.7610	4
90a	-16.4893	106a	-6.9480	6.98
93a	-15.0897	111a	-5.4747	3.35
94a	-15.0369	111a	-5.4747	1.2
95a	-13.5700	119a	-4.4351	1.45
96a	-13.4310	120a	-4.2267	4.59
96a	-13.4310	121a	-4.1065	40.41
96a	-13.4310	122a	-4.0762	5.09
96a	-13.4310	123a	-3.8511	1.17
96a	-13.4310	124a	-3.7906	1.4

194 singlet∆E (eV): 8.59Osc. strength : 1.02E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
80a	-18.7430	102a	-8.4558	2.61
82a	-18.2044	101a	-8.7610	5.55
82a	-18.2044	102a	-8.4558	1.84
83a	-18.0247	101a	-8.7610	8.59
83a	-18.0247	102a	-8.4558	3.36
83a	-18.0247	105a	-7.6825	1.36
84a	-17.8734	102a	-8.4558	17.84
84a	-17.8734	104a	-7.9059	2.61
84a	-17.8734	105a	-7.6825	10.91
85a	-17.7166	102a	-8.4558	5.17

195 singlet∆E (eV): 8.61Osc. strength : 6.32E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-18.2044	101a	-8.7610	16.17
83a	-18.0247	101a	-8.7610	1.48
84a	-17.8734	102a	-8.4558	1.47
92a	-15.3860	109a	-5.8961	4.41
95a	-13.5700	119a	-4.4351	1.99
95a	-13.5700	120a	-4.2267	14.48
95a	-13.5700	121a	-4.1065	2.05
95a	-13.5700	122a	-4.0762	29.28
96a	-13.4310	122a	-4.0762	6.22
97a	-13.2176	123a	-3.8511	5

196 singlet∆E (eV): 8.62Osc. strength : 2.78E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
79a	-19.0794	101a	-8.7610	1.89
82a	-18.2044	101a	-8.7610	27.84
83a	-18.0247	102a	-8.4558	5.46
84a	-17.8734	105a	-7.6825	1.78
86a	-17.6214	102a	-8.4558	1.64
90a	-16.4893	106a	-6.9480	1.33
92a	-15.3860	109a	-5.8961	3.24
93a	-15.0897	111a	-5.4747	2.18
94a	-15.0369	111a	-5.4747	1.89
95a	-13.5700	120a	-4.2267	3.78

197 singlet∆E (eV): 8.63Osc. strength : 3.07E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-18.0247	101a	-8.7610	1.09
83a	-18.0247	102a	-8.4558	1.34
83a	-18.0247	105a	-7.6825	2.01
84a	-17.8734	104a	-7.9059	2.29
84a	-17.8734	105a	-7.6825	8.1
86a	-17.6214	101a	-8.7610	2.82
86a	-17.6214	102a	-8.4558	71.65
86a	-17.6214	103a	-8.1041	2.79

198 singlet∆E (eV): 8.64Osc. strength : 3.19E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-18.2044	101a	-8.7610	1.94
93a	-15.0897	107a	-6.3402	1.23
93a	-15.0897	108a	-6.0878	1.92
93a	-15.0897	111a	-5.4747	31.37
93a	-15.0897	112a	-5.3627	1.49
93a	-15.0897	115a	-4.9632	2.54
94a	-15.0369	111a	-5.4747	17.3
94a	-15.0369	112a	-5.3627	1.78
94a	-15.0369	115a	-4.9632	1.63
96a	-13.4310	121a	-4.1065	15.28

199 singlet∆E (eV): 8.65Osc. strength : 5.88E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-13.5700	120a	-4.2267	1.53
95a	-13.5700	121a	-4.1065	1.43
96a	-13.4310	122a	-4.0762	3.54
97a	-13.2176	123a	-3.8511	1
99a	-13.0028	123a	-3.8511	17.9
99a	-13.0028	124a	-3.7906	27.39
99a	-13.0028	125a	-3.7181	5.2
99a	-13.0028	127a	-3.4920	1.54
99a	-13.0028	128a	-3.4476	1.04
99a	-13.0028	130a	-3.3231	5.62

200 singlet∆E (eV): 8.66Osc. strength : 1.00E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-18.2044	101a	-8.7610	1.49
84a	-17.8734	105a	-7.6825	1.14
90a	-16.4893	106a	-6.9480	4.4
95a	-13.5700	119a	-4.4351	1.32
95a	-13.5700	120a	-4.2267	4.87
95a	-13.5700	121a	-4.1065	6.68
95a	-13.5700	122a	-4.0762	15.13
95a	-13.5700	123a	-3.8511	1.73
95a	-13.5700	124a	-3.7906	2.95
95a	-13.5700	126a	-3.5725	1.64

Warning: Σc²_i < 50 %

Final results


Total Energy	-1965.77628923	Eh
Final Single Point Energy	-1965.70637014
Nuclear Repulsion	2711.21964496	Eh

Report data

This HTML file

Title:	/Principal_dataset/3l 3l-f-cation__TDDFT
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328645
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C14H14N6O4S2
Calculation type:	Single point
Method:	DFT ( PBE0 )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

TDHF / TDDFT

Dominant contributions

SINGLET

Final results