/Principal_dataset/3c 3c-f-anion_dmso_

JOB |

Atomic coordinates [Å]

35
/Principal_dataset/3c 3c-f-anion_dmso__TDDFT
S	3.942250	-1.700591	-3.979987
S	-5.830010	0.245496	-0.882212
F	1.735313	0.463116	5.331461
N	0.280185	-3.676939	-1.302850
N	-1.124298	1.443338	0.026576
O	1.488069	0.872370	-0.576133
O	-2.307135	-3.152809	-0.290569
C	-0.195687	-1.370740	0.346407
C	2.167898	-0.455695	3.206485
C	1.683954	-0.874209	1.975913
C	1.271914	0.037766	4.131801
C	0.328713	-0.807381	1.658526
C	-0.078431	0.113238	3.871385
C	-0.536584	-0.315179	2.631924
C	-1.590884	-0.918627	-0.032323
C	-2.583748	-1.914820	-0.291964
C	-1.993906	0.405727	-0.168119
N	-3.869940	-1.527556	-0.546692
N	-3.264372	0.761446	-0.449809
C	-4.159911	-0.226014	-0.597800
N	1.940050	-2.640345	-2.507930
C	2.701173	-1.559165	-2.741892
C	1.017149	-2.536873	-1.532606
N	2.570193	-0.393855	-2.108830
C	0.822906	-1.385162	-0.776332
C	1.620298	-0.255095	-1.134783
H	0.360714	-4.350475	-2.049868
H	-0.673920	-3.547262	-0.939176
H	-0.120819	1.251510	-0.134805
H	-1.465599	2.324654	-0.326033
H	-0.355162	-2.427854	0.590317
H	3.224461	-0.505133	3.444576
H	2.381307	-1.254653	1.238598
H	-0.758599	0.501954	4.620882
H	-1.597203	-0.259681	2.416730

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

MOLECULAR INFO


Multiplicity	1
Charge	-4

Bond distances

Atom1	Atom2	Distance
S1	C22	1.758736
S2	C20	1.758534
F3	C11	1.354565
N4	C23	1.376828
N4	H27	1.009045
N4	H28	1.029267
N5	C17	1.367758
N5	H29	1.034317
N5	H30	1.008731
O6	C26	1.265208
O7	C16	1.268516
C8	C15	1.514733
C8	H31	1.096547
C8	C25	1.516009
C8	C12	1.521192
C9	C10	1.386962
C9	H32	1.084185
C9	C11	1.379312
C10	C12	1.393513
C10	H33	1.083823
C11	C13	1.377296
C12	C14	1.392302
C13	H34	1.084193
C13	C14	1.389140
C14	H35	1.083652
C15	C16	1.430242
C15	C17	1.390964
C16	N18	1.367168
C17	N19	1.349062
N18	C20	1.334431
N19	C20	1.341256
N21	C23	1.346740
N21	C22	1.342757
C22	N24	1.332618
C23	C25	1.391445
N24	C26	1.367597
C25	C26	1.428766

Solvation input


CPCM Dielectric	-0.85836391Eh
Parameters:
Epsilon	46.8260
Refrac	1.4170
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
N	1.8900
O	2.2940
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1951.42988904	Eh
Nuclear Repulsion	2547.72940275	Eh
Electronic Energy	-4499.15929179	Eh
One Electron Energy	-7839.23732029	Eh
Two Electron Energy	3340.07802850	Eh
Potential Energy	-3895.39127498	Eh
Kinetic Energy	1943.96138594	Eh
Virial Ratio	2.00384190

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-4

Dipole moment

	NUC	ELEC	TOTAL
x	0.94758	2.43181	3.37939
y	-2.16620	2.57651	0.41031
z	4.03212	5.84165	9.87377
μ [Debye]			26.54688

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	-71.714744	0.00	0	0.0000
1	singlet	-71.581915	3.61	29152	343.028	6.68E-03	9.29E-02	-7.92E-02	2.46E-01	2.74E-01
2	singlet	-71.576071	3.77	30435	328.573	9.01E-03	2.74E-01	-7.12E-02	-1.31E-01	3.12E-01
3	singlet	-71.571408	3.90	31458	317.883	4.46E-02	5.97E-01	-1.12E-01	-3.11E-01	6.83E-01
4	singlet	-71.568888	3.97	32012	312.390	6.82E-02	3.66E-01	-1.43E-01	7.39E-01	8.37E-01
5	singlet	-71.564199	4.10	33041	302.661	3.51E-02	-1.29E-01	-5.73E-01	6.14E-02	5.91E-01
6	singlet	-71.563919	4.10	33102	302.100	3.49E-02	-1.45E-01	-5.65E-01	-8.07E-02	5.89E-01
7	singlet	-71.563703	4.11	33149	301.668	9.50E-03	6.24E-02	2.83E-01	1.00E-01	3.07E-01
8	singlet	-71.559033	4.24	34174	292.620	2.07E-03	-8.05E-02	-1.14E-01	-2.27E-02	1.41E-01
9	singlet	-71.557939	4.27	34414	290.578	5.45E-03	2.18E-01	-1.71E-02	-6.39E-02	2.28E-01
10	singlet	-71.557585	4.28	34492	289.924	5.78E-03	2.00E-01	-1.19E-01	-2.70E-02	2.34E-01
11	singlet	-71.557196	4.29	34578	289.208	5.27E-01	2.05	-4.95E-01	-7.34E-01	2.24
12	singlet	-71.556113	4.32	34815	287.233	2.80E-03	1.16E-01	-1.09E-01	-3.11E-02	1.62E-01
13	singlet	-71.555719	4.33	34902	286.521	3.02E-02	1.82E-01	-1.86E-02	-5.01E-01	5.34E-01
14	singlet	-71.555207	4.34	35014	285.602	1.62E-02	-3.43E-01	1.14E-01	1.45E-01	3.90E-01
15	singlet	-71.554428	4.36	35185	284.214	2.69E-02	3.98E-01	2.39E-02	3.04E-01	5.01E-01
16	singlet	-71.552525	4.41	35603	280.880	3.11E-02	-2.90E-01	1.92E-01	4.07E-01	5.36E-01
17	singlet	-71.552136	4.42	35688	280.208	5.13E-02	5.77E-01	-5.82E-02	3.70E-01	6.88E-01
18	singlet	-71.549867	4.49	36186	276.352	8.20E-02	-2.92E-01	6.38E-02	-8.10E-01	8.64E-01
19	singlet	-71.547573	4.55	36690	272.560	1.80E-02	1.54E-01	3.71E-01	4.89E-03	4.02E-01
20	singlet	-71.547150	4.56	36782	271.871	1.32E-02	-7.83E-02	-3.12E-01	1.23E-01	3.44E-01
21	singlet	-71.546060	4.59	37022	270.115	1.95E-02	-5.68E-02	2.06E-01	3.57E-01	4.16E-01
22	singlet	-71.545242	4.61	37201	268.812	1.33E-02	1.42E-01	2.34E-01	2.06E-01	3.43E-01
23	singlet	-71.544611	4.63	37340	267.814	1.40E-02	-9.05E-02	1.10E-02	-3.40E-01	3.52E-01
24	singlet	-71.544269	4.64	37415	267.277	2.00E-02	7.08E-02	-2.39E-01	3.38E-01	4.20E-01
25	singlet	-71.543635	4.66	37554	266.287	2.48E-03	1.22E-01	-4.96E-02	-6.49E-02	1.47E-01
26	singlet	-71.543043	4.67	37684	265.369	4.31E-03	-1.18E-03	-1.44E-01	-1.29E-01	1.94E-01
27	singlet	-71.541619	4.71	37996	263.186	2.92E-02	3.14E-01	6.15E-02	-3.87E-01	5.03E-01
28	singlet	-71.540851	4.73	38165	262.024	3.43E-02	2.93E-01	-4.24E-01	1.72E-01	5.44E-01
29	singlet	-71.539889	4.76	38376	260.582	5.13E-04	1.41E-02	-6.24E-02	1.76E-02	6.64E-02
30	singlet	-71.539629	4.77	38433	260.195	1.18E-02	5.41E-02	1.87E-01	-2.52E-01	3.19E-01
31	singlet	-71.538745	4.79	38627	258.888	1.91E-04	-4.01E-02	-4.08E-03	-2.08E-03	4.04E-02
32	singlet	-71.537928	4.81	38806	257.692	1.21E-02	1.18E-02	1.54E-01	-2.80E-01	3.20E-01
33	singlet	-71.537577	4.82	38883	257.181	1.19E-02	2.00E-01	1.73E-01	1.75E-01	3.18E-01
34	singlet	-71.537302	4.83	38944	256.783	2.46E-02	-3.96E-01	-1.08E-01	-1.99E-01	4.56E-01
35	singlet	-71.537089	4.83	38990	256.476	1.24E-02	-2.97E-01	-1.02E-01	-7.67E-02	3.24E-01
36	singlet	-71.536150	4.86	39197	255.127	2.62E-02	-3.91E-02	9.81E-02	-4.57E-01	4.69E-01
37	singlet	-71.535820	4.87	39269	254.657	1.45E-02	-2.30E-01	-1.84E-01	1.85E-01	3.48E-01
38	singlet	-71.535575	4.88	39323	254.308	1.80E-02	-2.98E-01	2.48E-01	-3.20E-03	3.88E-01
39	singlet	-71.534979	4.89	39454	253.465	3.98E-03	-1.18E-02	-1.13E-01	1.42E-01	1.82E-01
40	singlet	-71.534456	4.91	39568	252.730	1.92E-02	-1.52E-02	2.21E-01	3.33E-01	4.00E-01
41	singlet	-71.533911	4.92	39688	251.968	9.46E-02	6.93E-01	-4.48E-01	-3.19E-01	8.85E-01
42	singlet	-71.533020	4.94	39884	250.732	1.27E-02	-3.19E-01	-5.25E-02	2.39E-02	3.24E-01
43	singlet	-71.532003	4.97	40107	249.336	4.85E-02	-3.62E-01	7.77E-03	-5.16E-01	6.31E-01
44	singlet	-71.531963	4.97	40116	249.282	4.84E-03	1.19E-01	1.32E-01	8.89E-02	1.99E-01
45	singlet	-71.531347	4.99	40251	248.445	7.58E-03	9.34E-02	2.68E-02	-2.29E-01	2.49E-01
46	singlet	-71.531141	5.00	40296	248.167	1.40E-02	-2.42E-01	-1.30E-01	1.97E-01	3.38E-01
47	singlet	-71.531056	5.00	40315	248.052	4.61E-02	-4.51E-01	-2.10E-02	4.14E-01	6.13E-01
48	singlet	-71.529535	5.04	40648	246.015	6.60E-02	7.03E-01	-1.97E-01	-3.47E-02	7.31E-01
49	singlet	-71.528808	5.06	40808	245.053	2.23E-02	-3.71E-01	1.24E-01	1.62E-01	4.24E-01
50	singlet	-71.528386	5.07	40901	244.498	3.42E-02	-3.91E-01	2.65E-02	-3.48E-01	5.24E-01
51	singlet	-71.527351	5.10	41128	243.147	2.26E-02	2.54E-01	-1.31E-01	-3.15E-01	4.25E-01
52	singlet	-71.526801	5.11	41249	242.435	2.38E-02	-5.68E-02	-5.24E-02	4.29E-01	4.36E-01
53	singlet	-71.526327	5.13	41353	241.825	1.32E-02	-1.48E-01	6.03E-02	2.81E-01	3.24E-01
54	singlet	-71.526167	5.13	41388	241.621	3.72E-03	1.27E-01	4.06E-03	-1.15E-01	1.72E-01
55	singlet	-71.525719	5.14	41486	241.048	6.12E-03	-1.62E-01	-4.85E-03	-1.49E-01	2.20E-01
56	singlet	-71.525452	5.15	41545	240.708	3.68E-03	1.41E-01	1.08E-03	9.53E-02	1.70E-01
57	singlet	-71.524989	5.16	41646	240.121	2.25E-02	-1.74E-01	3.83E-01	1.38E-02	4.21E-01
58	singlet	-71.524066	5.19	41849	238.958	2.29E-03	9.56E-02	-6.75E-02	6.55E-02	1.34E-01
59	singlet	-71.523790	5.20	41909	238.613	4.79E-03	3.49E-02	-1.73E-01	7.93E-02	1.94E-01
60	singlet	-71.522915	5.22	42101	237.524	6.39E-03	8.94E-02	1.93E-01	6.72E-02	2.23E-01
61	singlet	-71.522400	5.23	42214	236.888	1.63E-02	-7.53E-02	2.94E-02	-3.47E-01	3.57E-01
62	singlet	-71.522348	5.24	42226	236.825	2.07E-03	8.26E-02	7.54E-02	6.07E-02	1.27E-01
63	singlet	-71.522126	5.24	42275	236.551	7.68E-03	-2.17E-01	1.06E-01	3.42E-02	2.44E-01
64	singlet	-71.521423	5.26	42429	235.691	4.57E-02	4.94E-01	-5.41E-02	-3.27E-01	5.95E-01
65	singlet	-71.520707	5.28	42586	234.822	1.86E-02	8.51E-03	-3.71E-01	7.97E-02	3.79E-01
66	singlet	-71.520495	5.29	42632	234.565	1.95E-03	6.18E-02	-4.54E-02	9.58E-02	1.22E-01
67	singlet	-71.520251	5.29	42686	234.271	1.54E-02	-2.09E-01	-1.82E-01	2.04E-01	3.44E-01
68	singlet	-71.519945	5.30	42753	233.903	3.43E-03	-6.77E-02	-1.21E-01	8.46E-02	1.62E-01
69	singlet	-71.519480	5.31	42855	233.345	6.01E-03	-7.77E-02	1.70E-01	1.04E-01	2.14E-01
70	singlet	-71.519189	5.32	42919	232.999	1.01E-03	-5.29E-02	-7.05E-02	2.34E-03	8.82E-02
71	singlet	-71.518728	5.33	43020	232.450	1.72E-02	1.51E-01	1.56E-01	2.90E-01	3.63E-01
72	singlet	-71.518494	5.34	43072	232.174	2.12E-02	-1.90E-01	-3.37E-01	1.09E-01	4.02E-01
73	singlet	-71.518338	5.34	43106	231.989	4.31E-03	1.10E-01	9.39E-02	-1.08E-01	1.81E-01
74	singlet	-71.518118	5.35	43154	231.730	2.56E-03	-1.06E-01	-8.77E-02	2.48E-02	1.39E-01
75	singlet	-71.517795	5.36	43225	231.350	1.64E-03	-1.44E-02	1.06E-01	-3.04E-02	1.11E-01
76	singlet	-71.517317	5.37	43330	230.790	1.18E-02	1.15E-01	2.67E-01	-7.19E-02	2.99E-01
77	singlet	-71.516891	5.38	43424	230.292	5.77E-04	5.90E-02	2.90E-02	-7.04E-03	6.61E-02
78	singlet	-71.516707	5.39	43464	230.079	1.27E-02	2.71E-01	1.44E-01	4.61E-02	3.10E-01
79	singlet	-71.516358	5.40	43540	229.674	2.04E-02	-2.83E-01	-2.64E-01	-6.55E-02	3.92E-01
80	singlet	-71.516059	5.41	43606	229.328	1.36E-02	-6.79E-03	6.61E-02	-3.13E-01	3.20E-01
81	singlet	-71.515923	5.41	43636	229.172	3.30E-02	3.45E-01	3.47E-01	9.48E-02	4.99E-01
82	singlet	-71.515682	5.42	43689	228.894	1.95E-02	3.25E-01	1.84E-01	8.81E-02	3.83E-01
83	singlet	-71.515325	5.43	43767	228.485	1.02E-03	3.11E-02	-6.82E-02	4.56E-02	8.78E-02
84	singlet	-71.514845	5.44	43872	227.936	3.01E-03	-4.27E-02	5.40E-02	1.33E-01	1.50E-01
85	singlet	-71.514635	5.45	43919	227.696	3.69E-02	4.55E-01	1.50E-01	2.17E-01	5.26E-01
86	singlet	-71.513881	5.47	44084	226.842	1.53E-02	-6.03E-02	2.37E-01	2.34E-01	3.39E-01
87	singlet	-71.513709	5.47	44122	226.648	1.91E-02	-2.63E-02	-5.68E-02	-3.72E-01	3.77E-01
88	singlet	-71.513328	5.48	44206	226.218	7.85E-03	2.16E-01	4.96E-02	9.64E-02	2.41E-01
89	singlet	-71.512710	5.50	44341	225.526	5.26E-03	1.53E-02	1.70E-01	9.82E-02	1.97E-01
90	singlet	-71.512455	5.50	44397	225.242	1.18E-03	7.38E-02	-5.75E-02	6.34E-03	9.38E-02
91	singlet	-71.512178	5.51	44458	224.934	2.50E-03	-8.55E-02	1.06E-01	3.42E-03	1.36E-01
92	singlet	-71.511799	5.52	44541	224.514	1.29E-02	-4.91E-02	-2.43E-01	-1.83E-01	3.09E-01
93	singlet	-71.511377	5.53	44634	224.048	9.20E-03	-6.84E-02	-2.47E-02	2.50E-01	2.60E-01
94	singlet	-71.511198	5.54	44673	223.852	1.75E-02	1.92E-01	2.70E-01	-1.36E-01	3.59E-01
95	singlet	-71.510721	5.55	44778	223.328	1.11E-02	-1.10E-01	1.97E-01	1.75E-01	2.86E-01
96	singlet	-71.510622	5.55	44799	223.219	2.12E-02	3.08E-01	-9.35E-02	2.28E-01	3.95E-01
97	singlet	-71.510230	5.57	44885	222.792	9.90E-03	-1.05E-02	1.58E-01	2.18E-01	2.69E-01
98	singlet	-71.509523	5.58	45041	222.024	1.46E-03	-2.58E-02	5.27E-02	-8.53E-02	1.03E-01
99	singlet	-71.509389	5.59	45070	221.880	1.95E-02	3.77E-01	1.95E-02	-3.32E-03	3.78E-01
100	singlet	-71.508933	5.60	45170	221.388	2.31E-02	1.07E-01	3.88E-01	-7.84E-02	4.11E-01
101	singlet	-71.508815	5.60	45196	221.261	1.08E-02	-1.92E-01	-2.02E-01	3.20E-02	2.81E-01
102	singlet	-71.508378	5.62	45292	220.793	1.11E-03	7.40E-02	6.91E-03	-5.04E-02	8.98E-02
103	singlet	-71.507972	5.63	45381	220.359	4.26E-03	-1.41E-01	-9.80E-02	-3.62E-02	1.75E-01
104	singlet	-71.507901	5.63	45396	220.284	4.98E-02	5.86E-01	1.09E-01	7.20E-02	6.01E-01
105	singlet	-71.507444	5.64	45497	219.798	2.74E-02	4.17E-01	1.14E-01	-1.06E-01	4.45E-01
106	singlet	-71.507112	5.65	45570	219.446	3.40E-03	-1.48E-01	-5.01E-02	-5.51E-03	1.56E-01
107	singlet	-71.506963	5.65	45602	219.289	1.96E-02	3.23E-01	-1.63E-01	-1.04E-01	3.76E-01
108	singlet	-71.506816	5.66	45635	219.134	3.64E-03	-2.65E-02	2.86E-02	1.57E-01	1.62E-01
109	singlet	-71.506112	5.68	45789	218.394	4.28E-03	8.84E-02	-1.49E-01	-2.35E-02	1.75E-01
110	singlet	-71.505887	5.68	45838	218.160	7.37E-03	-7.28E-02	1.79E-01	1.24E-01	2.30E-01
111	singlet	-71.505521	5.69	45919	217.777	6.39E-02	-5.95E-01	1.81E-01	2.65E-01	6.76E-01
112	singlet	-71.504894	5.71	46057	217.127	6.88E-03	1.24E-01	-9.42E-02	-1.57E-01	2.21E-01
113	singlet	-71.504571	5.72	46127	216.793	4.36E-02	5.12E-01	-9.03E-02	-2.02E-01	5.58E-01
114	singlet	-71.504451	5.72	46154	216.669	9.50E-03	-6.27E-02	1.76E-01	-1.81E-01	2.60E-01
115	singlet	-71.504372	5.72	46171	216.589	3.43E-03	-2.25E-02	1.18E-01	-9.98E-02	1.56E-01
116	singlet	-71.504017	5.73	46249	216.223	2.21E-02	-3.78E-01	-8.90E-02	-8.21E-02	3.97E-01
117	singlet	-71.503835	5.74	46289	216.036	2.31E-02	3.09E-01	-2.57E-01	-5.07E-02	4.05E-01
118	singlet	-71.503368	5.75	46391	215.560	1.50E-02	-3.14E-01	-8.14E-02	-3.28E-02	3.26E-01
119	singlet	-71.502850	5.77	46505	215.032	1.46E-02	1.44E-01	-9.69E-03	2.87E-01	3.21E-01
120	singlet	-71.502526	5.77	46576	214.704	1.12E-02	2.39E-01	1.26E-01	-8.07E-02	2.82E-01
121	singlet	-71.502401	5.78	46604	214.578	1.38E-02	-2.07E-01	1.28E-01	-1.96E-01	3.13E-01
122	singlet	-71.501797	5.79	46736	213.969	6.25E-03	-5.56E-02	1.39E-01	1.47E-01	2.09E-01
123	singlet	-71.501503	5.80	46801	213.674	1.58E-02	-2.97E-01	-1.51E-01	-1.20E-02	3.33E-01
124	singlet	-71.501188	5.81	46870	213.359	4.27E-03	5.31E-02	4.97E-02	1.57E-01	1.73E-01
125	singlet	-71.501101	5.81	46889	213.272	8.34E-03	-2.03E-01	1.24E-01	-4.08E-02	2.42E-01
126	singlet	-71.500986	5.82	46914	213.157	4.94E-04	-3.16E-02	-3.57E-02	-3.43E-02	5.89E-02
127	singlet	-71.500712	5.82	46974	212.885	1.58E-02	-1.86E-01	2.00E-01	1.88E-01	3.33E-01
128	singlet	-71.500258	5.84	47074	212.433	4.31E-03	-1.55E-01	-7.58E-02	-1.42E-02	1.73E-01
129	singlet	-71.500107	5.84	47107	212.284	5.06E-03	-1.40E-01	-1.13E-01	-5.24E-02	1.88E-01
130	singlet	-71.499561	5.86	47227	211.746	3.19E-02	9.40E-02	-2.88E-01	3.61E-01	4.72E-01
131	singlet	-71.499489	5.86	47243	211.674	9.86E-03	-2.16E-01	9.59E-02	1.13E-01	2.62E-01
132	singlet	-71.499199	5.87	47306	211.390	1.84E-02	-1.31E-01	3.31E-01	3.86E-02	3.58E-01
133	singlet	-71.499063	5.87	47336	211.256	2.90E-02	-3.13E-01	-2.69E-01	1.75E-01	4.49E-01
134	singlet	-71.498905	5.87	47371	211.102	1.32E-02	-3.01E-01	2.53E-02	1.66E-02	3.03E-01
135	singlet	-71.498551	5.88	47449	210.756	2.76E-02	2.26E-01	-3.52E-01	-1.26E-01	4.37E-01
136	singlet	-71.498400	5.89	47482	210.610	3.43E-03	5.61E-02	-3.65E-02	-1.39E-01	1.54E-01
137	singlet	-71.498020	5.90	47565	210.240	2.69E-03	-8.57E-02	-2.94E-02	-1.02E-01	1.36E-01
138	singlet	-71.497853	5.90	47602	210.078	1.17E-03	-5.82E-02	2.18E-02	-6.54E-02	9.02E-02
139	singlet	-71.497502	5.91	47679	209.738	2.42E-02	-5.87E-02	4.03E-01	3.05E-02	4.09E-01
140	singlet	-71.497193	5.92	47747	209.441	1.03E-02	-1.42E-01	1.07E-01	1.99E-01	2.67E-01
141	singlet	-71.496896	5.93	47812	209.155	2.42E-02	8.25E-02	3.05E-01	-2.58E-01	4.08E-01
142	singlet	-71.496629	5.94	47870	208.899	1.14E-02	5.30E-02	1.06E-02	-2.75E-01	2.80E-01
143	singlet	-71.496449	5.94	47910	208.727	1.33E-02	-2.43E-01	-1.06E-01	-1.45E-01	3.02E-01
144	singlet	-71.495971	5.95	48015	208.271	2.29E-02	9.00E-02	-9.18E-02	3.75E-01	3.96E-01
145	singlet	-71.495394	5.97	48142	207.723	3.35E-03	-4.98E-02	-1.27E-01	6.47E-02	1.51E-01
146	singlet	-71.495088	5.98	48209	207.434	1.89E-02	-1.46E-01	-2.94E-01	-1.45E-01	3.60E-01
147	singlet	-71.495031	5.98	48221	207.380	4.40E-02	4.22E-01	-3.35E-01	-9.64E-02	5.48E-01
148	singlet	-71.494626	5.99	48310	206.998	6.24E-03	-1.33E-01	-1.36E-01	7.74E-02	2.06E-01
149	singlet	-71.494427	6.00	48354	206.812	5.64E-03	8.61E-02	1.57E-01	-7.85E-02	1.96E-01
150	singlet	-71.494285	6.00	48385	206.678	1.80E-03	8.85E-02	2.50E-02	6.19E-02	1.10E-01
151	singlet	-71.494123	6.00	48420	206.527	3.64E-02	-4.20E-01	1.34E-01	2.30E-01	4.98E-01
152	singlet	-71.493470	6.02	48564	205.917	1.41E-02	-2.06E-01	6.20E-02	-2.22E-01	3.09E-01
153	singlet	-71.493056	6.03	48655	205.532	1.21E-02	-2.37E-01	2.75E-02	1.57E-01	2.86E-01
154	singlet	-71.492693	6.04	48734	205.197	5.28E-03	1.57E-02	7.32E-02	1.73E-01	1.88E-01
155	singlet	-71.492536	6.05	48769	205.051	1.87E-02	1.95E-01	2.94E-01	4.41E-02	3.56E-01
156	singlet	-71.492321	6.05	48816	204.854	2.26E-03	7.58E-02	6.10E-02	-7.62E-02	1.23E-01
157	singlet	-71.492041	6.06	48877	204.596	1.90E-02	-2.38E-01	1.72E-02	2.66E-01	3.58E-01
158	singlet	-71.491594	6.07	48975	204.186	3.41E-03	7.41E-02	-1.14E-01	6.68E-02	1.51E-01
159	singlet	-71.491478	6.08	49001	204.080	2.96E-02	-3.59E-01	2.13E-02	2.63E-01	4.46E-01
160	singlet	-71.490798	6.09	49150	203.460	6.91E-03	-1.11E-01	9.28E-02	1.59E-01	2.15E-01
161	singlet	-71.490538	6.10	49207	203.225	1.21E-02	-1.23E-01	-2.34E-01	-1.05E-01	2.85E-01
162	singlet	-71.490441	6.10	49228	203.137	3.71E-03	-5.50E-02	1.44E-01	2.96E-02	1.57E-01
163	singlet	-71.490117	6.11	49300	202.843	8.51E-03	1.34E-02	1.27E-01	2.01E-01	2.38E-01
164	singlet	-71.489816	6.12	49366	202.572	1.35E-02	-1.44E-01	-2.10E-01	-1.58E-01	3.00E-01
165	singlet	-71.489228	6.14	49495	202.044	2.88E-02	1.84E-02	4.17E-01	-1.32E-01	4.38E-01
166	singlet	-71.489102	6.14	49522	201.931	3.58E-02	-1.23E-01	-2.67E-01	3.89E-01	4.88E-01
167	singlet	-71.489009	6.14	49543	201.848	7.27E-03	-7.51E-02	1.09E-01	1.75E-01	2.19E-01
168	singlet	-71.488880	6.15	49571	201.733	2.02E-02	2.11E-01	1.22E-01	2.73E-01	3.66E-01
169	singlet	-71.488534	6.16	49647	201.423	3.24E-02	1.92E-01	3.94E-01	-1.50E-01	4.63E-01
170	singlet	-71.488198	6.16	49721	201.125	2.07E-02	-3.38E-01	1.24E-01	-8.29E-02	3.70E-01
171	singlet	-71.487945	6.17	49776	200.900	2.82E-02	-3.31E-01	-2.70E-01	-6.12E-02	4.32E-01
172	singlet	-71.487575	6.18	49857	200.574	3.34E-02	-2.23E-01	3.75E-01	1.73E-01	4.70E-01
173	singlet	-71.487245	6.19	49930	200.283	1.82E-02	-1.58E-01	-1.71E-01	-2.57E-01	3.47E-01
174	singlet	-71.487142	6.19	49953	200.192	2.44E-02	-1.70E-01	-3.62E-01	3.07E-02	4.01E-01
175	singlet	-71.486908	6.20	50004	199.987	1.00E-02	1.36E-01	1.22E-01	-1.80E-01	2.56E-01
176	singlet	-71.486590	6.21	50074	199.707	2.71E-02	-3.69E-01	3.95E-02	-2.00E-01	4.22E-01
177	singlet	-71.486376	6.21	50121	199.521	6.88E-03	-2.94E-02	-1.47E-01	-1.50E-01	2.12E-01
178	singlet	-71.485835	6.23	50240	199.048	1.01E-02	1.71E-01	1.91E-01	-1.75E-02	2.58E-01
179	singlet	-71.485611	6.23	50289	198.854	3.58E-02	2.79E-01	3.74E-01	1.26E-01	4.84E-01
180	singlet	-71.485501	6.24	50313	198.758	3.62E-02	4.55E-01	-1.63E-01	-5.52E-02	4.86E-01
181	singlet	-71.485259	6.24	50366	198.549	6.42E-02	-1.51E-01	6.23E-01	9.28E-02	6.48E-01
182	singlet	-71.484951	6.25	50433	198.283	1.45E-02	1.87E-01	3.98E-02	-2.41E-01	3.08E-01
183	singlet	-71.484855	6.26	50455	198.200	2.26E-02	-6.97E-02	-3.49E-01	-1.42E-01	3.84E-01
184	singlet	-71.484645	6.26	50501	198.020	4.65E-02	-2.11E-01	-3.30E-01	-3.86E-01	5.51E-01
185	singlet	-71.484567	6.26	50518	197.952	1.79E-02	-1.48E-01	-2.78E-01	-1.31E-01	3.41E-01
186	singlet	-71.484294	6.27	50578	197.718	2.84E-02	-2.89E-01	-3.13E-01	5.98E-02	4.30E-01
187	singlet	-71.484053	6.28	50631	197.511	4.28E-03	-1.23E-01	7.77E-02	8.12E-02	1.66E-01
188	singlet	-71.483954	6.28	50652	197.427	3.54E-03	8.21E-02	-8.42E-02	-9.57E-02	1.51E-01
189	singlet	-71.483367	6.30	50781	196.926	3.19E-03	-1.44E-02	-8.00E-02	-1.18E-01	1.43E-01
190	singlet	-71.483045	6.30	50852	196.652	5.85E-02	-3.71E-01	-4.74E-01	1.27E-01	6.15E-01
191	singlet	-71.482720	6.31	50923	196.377	9.09E-04	5.68E-02	-5.03E-02	1.06E-02	7.66E-02
192	singlet	-71.482364	6.32	51001	196.076	7.07E-03	5.00E-02	9.92E-02	1.82E-01	2.13E-01
193	singlet	-71.482056	6.33	51069	195.816	1.79E-03	5.55E-02	1.72E-02	-9.03E-02	1.07E-01
194	singlet	-71.482035	6.33	51073	195.799	5.49E-02	-1.09E-01	-4.34E-01	-3.91E-01	5.94E-01
195	singlet	-71.481880	6.34	51108	195.668	8.11E-03	9.65E-02	-1.64E-01	-1.26E-01	2.28E-01
196	singlet	-71.481511	6.35	51189	195.358	2.67E-02	3.25E-02	-3.64E-01	-1.96E-01	4.15E-01
197	singlet	-71.480884	6.36	51326	194.835	2.13E-02	-8.42E-03	2.88E-01	-2.31E-01	3.70E-01
198	singlet	-71.480570	6.37	51395	194.573	3.10E-02	8.84E-02	3.23E-01	2.94E-01	4.45E-01
199	singlet	-71.480225	6.38	51471	194.287	1.64E-02	1.82E-01	1.89E-01	-1.89E-01	3.24E-01
200	singlet	-71.480005	6.39	51519	194.105	3.99E-03	1.40E-01	6.53E-02	-3.75E-02	1.59E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.61Osc. strength : 6.68E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.2608	101a	0.0431	2.04
100a	-4.3113	101a	0.0431	97.58

2 singlet∆E (eV): 3.77Osc. strength : 9.01E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-4.7108	104a	0.4746	4.55
100a	-4.3113	102a	0.2088	87.25
100a	-4.3113	105a	0.5299	4.52

3 singlet∆E (eV): 3.90Osc. strength : 4.46E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.2608	103a	0.3548	1.7
100a	-4.3113	103a	0.3548	92.9
100a	-4.3113	105a	0.5299	1.53

4 singlet∆E (eV): 3.97Osc. strength : 6.82E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.7422	102a	0.2088	2.31
99a	-4.7108	102a	0.2088	22.54
99a	-4.7108	103a	0.3548	1.18
99a	-4.7108	105a	0.5299	3.14
100a	-4.3113	104a	0.4746	61.77
100a	-4.3113	105a	0.5299	1.16

5 singlet∆E (eV): 4.10Osc. strength : 3.51E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-4.7305	102a	0.2088	43.15
98a	-4.7305	103a	0.3548	4.58
98a	-4.7305	104a	0.4746	22.92
98a	-4.7305	105a	0.5299	15.17
98a	-4.7305	107a	0.8094	1.77
98a	-4.7305	108a	0.8728	2.47
98a	-4.7305	109a	0.9364	2.63
99a	-4.7108	101a	0.0431	2.38

6 singlet∆E (eV): 4.10Osc. strength : 3.49E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.7422	102a	0.2088	25.25
97a	-4.7422	104a	0.4746	22.7
97a	-4.7422	105a	0.5299	1.6
97a	-4.7422	106a	0.7412	1.8
97a	-4.7422	108a	0.8728	1.84
97a	-4.7422	109a	0.9364	1.47
98a	-4.7305	102a	0.2088	1.48
99a	-4.7108	101a	0.0431	31.52
99a	-4.7108	102a	0.2088	3.63
99a	-4.7108	104a	0.4746	2.52

7 singlet∆E (eV): 4.11Osc. strength : 9.50E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-5.4776	101a	0.0431	1.17
97a	-4.7422	101a	0.0431	7.69
97a	-4.7422	102a	0.2088	13.31
97a	-4.7422	104a	0.4746	11.01
98a	-4.7305	101a	0.0431	2.07
99a	-4.7108	101a	0.0431	53.12
99a	-4.7108	102a	0.2088	2.19
99a	-4.7108	104a	0.4746	1.79

8 singlet∆E (eV): 4.24Osc. strength : 2.07E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.2608	102a	0.2088	3.09
99a	-4.7108	104a	0.4746	7.8
99a	-4.7108	108a	0.8728	3.13
100a	-4.3113	102a	0.2088	7.11
100a	-4.3113	103a	0.3548	1.98
100a	-4.3113	104a	0.4746	1.39
100a	-4.3113	105a	0.5299	59.19
100a	-4.3113	106a	0.7412	3.05
100a	-4.3113	109a	0.9364	6.55

9 singlet∆E (eV): 4.27Osc. strength : 5.45E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.7422	101a	0.0431	43.75
98a	-4.7305	101a	0.0431	42.95
99a	-4.7108	101a	0.0431	8.23

10 singlet∆E (eV): 4.28Osc. strength : 5.78E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.7422	101a	0.0431	44.83
98a	-4.7305	101a	0.0431	50.82

11 singlet∆E (eV): 4.29Osc. strength : 5.27E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-4.7305	101a	0.0431	1.84
99a	-4.7108	104a	0.4746	2.02
99a	-4.7108	111a	1.1223	2.46
99a	-4.7108	112a	1.1859	1.04
100a	-4.3113	106a	0.7412	4.59
100a	-4.3113	107a	0.8094	68.04
100a	-4.3113	108a	0.8728	1.93
100a	-4.3113	109a	0.9364	4.33
100a	-4.3113	110a	1.0569	2.86

12 singlet∆E (eV): 4.32Osc. strength : 2.80E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.7422	101a	0.0431	1.44
97a	-4.7422	102a	0.2088	1.09
97a	-4.7422	103a	0.3548	12.8
97a	-4.7422	106a	0.7412	2.38
97a	-4.7422	107a	0.8094	21.27
97a	-4.7422	109a	0.9364	6.29
97a	-4.7422	110a	1.0569	3.38
97a	-4.7422	111a	1.1223	7.61
97a	-4.7422	112a	1.1859	4.05
99a	-4.7108	103a	0.3548	2.99

13 singlet∆E (eV): 4.33Osc. strength : 3.02E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.2608	102a	0.2088	1.16
97a	-4.7422	103a	0.3548	2.13
97a	-4.7422	104a	0.4746	1.18
97a	-4.7422	107a	0.8094	5.18
97a	-4.7422	109a	0.9364	1.18
97a	-4.7422	111a	1.1223	2.24
98a	-4.7305	107a	0.8094	1.8
99a	-4.7108	102a	0.2088	12.87
99a	-4.7108	103a	0.3548	6.62
99a	-4.7108	104a	0.4746	3.68

Warning: Σc²_i < 50 %

14 singlet∆E (eV): 4.34Osc. strength : 1.62E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.7422	103a	0.3548	1.16
97a	-4.7422	107a	0.8094	1.78
98a	-4.7305	103a	0.3548	10.98
98a	-4.7305	106a	0.7412	3.14
98a	-4.7305	107a	0.8094	24.33
98a	-4.7305	108a	0.8728	8.35
98a	-4.7305	109a	0.9364	6.83
98a	-4.7305	110a	1.0569	1.94
98a	-4.7305	111a	1.1223	15.99
98a	-4.7305	112a	1.1859	5.26

15 singlet∆E (eV): 4.36Osc. strength : 2.69E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.7422	102a	0.2088	4.12
97a	-4.7422	103a	0.3548	3.48
97a	-4.7422	107a	0.8094	1.27
98a	-4.7305	102a	0.2088	1.15
98a	-4.7305	103a	0.3548	1.41
99a	-4.7108	102a	0.2088	35.75
99a	-4.7108	103a	0.3548	12.42
99a	-4.7108	104a	0.4746	2.13
100a	-4.3113	104a	0.4746	9.64
100a	-4.3113	105a	0.5299	5.4

16 singlet∆E (eV): 4.41Osc. strength : 3.11E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.2608	102a	0.2088	1.72
97a	-4.7422	103a	0.3548	3.8
99a	-4.7108	102a	0.2088	4.32
99a	-4.7108	103a	0.3548	36.96
99a	-4.7108	104a	0.4746	3.55
99a	-4.7108	105a	0.5299	1.11
100a	-4.3113	104a	0.4746	5.42
100a	-4.3113	105a	0.5299	7.44
100a	-4.3113	106a	0.7412	9.46
100a	-4.3113	109a	0.9364	13

17 singlet∆E (eV): 4.42Osc. strength : 5.13E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.2608	102a	0.2088	1.26
97a	-4.7422	103a	0.3548	1.9
97a	-4.7422	104a	0.4746	1.24
98a	-4.7305	103a	0.3548	1.47
99a	-4.7108	102a	0.2088	4.06
99a	-4.7108	103a	0.3548	22.16
99a	-4.7108	104a	0.4746	7.05
100a	-4.3113	104a	0.4746	4.55
100a	-4.3113	106a	0.7412	24.33
100a	-4.3113	108a	0.8728	1.21

18 singlet∆E (eV): 4.49Osc. strength : 8.20E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-5.4776	102a	0.2088	1.04
96a	-5.2608	104a	0.4746	2.4
99a	-4.7108	102a	0.2088	2.39
99a	-4.7108	105a	0.5299	9.98
99a	-4.7108	106a	0.7412	2.42
99a	-4.7108	109a	0.9364	5.97
100a	-4.3113	104a	0.4746	1.41
100a	-4.3113	107a	0.8094	1.62
100a	-4.3113	108a	0.8728	55.69
100a	-4.3113	112a	1.1859	1.69

19 singlet∆E (eV): 4.55Osc. strength : 1.80E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-4.7305	102a	0.2088	40.26
98a	-4.7305	103a	0.3548	20.75
98a	-4.7305	104a	0.4746	7.57
98a	-4.7305	105a	0.5299	4.66
98a	-4.7305	106a	0.7412	1.88
98a	-4.7305	108a	0.8728	6.78
98a	-4.7305	109a	0.9364	8.72
98a	-4.7305	112a	1.1859	1.72
99a	-4.7108	102a	0.2088	1.04

20 singlet∆E (eV): 4.56Osc. strength : 1.32E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.7422	102a	0.2088	34.8
97a	-4.7422	103a	0.3548	7.44
97a	-4.7422	104a	0.4746	11.65
97a	-4.7422	106a	0.7412	4.96
97a	-4.7422	108a	0.8728	5.19
97a	-4.7422	109a	0.9364	8.73
99a	-4.7108	102a	0.2088	3.44
99a	-4.7108	104a	0.4746	1.25
99a	-4.7108	109a	0.9364	1.14
100a	-4.3113	110a	1.0569	2.32

21 singlet∆E (eV): 4.59Osc. strength : 1.95E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.7422	102a	0.2088	6.07
97a	-4.7422	104a	0.4746	2.42
97a	-4.7422	108a	0.8728	1.47
97a	-4.7422	109a	0.9364	2.01
98a	-4.7305	103a	0.3548	1.4
99a	-4.7108	104a	0.4746	2.98
99a	-4.7108	117a	1.6119	1.1
100a	-4.3113	109a	0.9364	1.07
100a	-4.3113	110a	1.0569	11.21
100a	-4.3113	111a	1.1223	39.53

22 singlet∆E (eV): 4.61Osc. strength : 1.33E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.7422	103a	0.3548	1.97
97a	-4.7422	107a	0.8094	1.12
98a	-4.7305	102a	0.2088	5.13
98a	-4.7305	103a	0.3548	42.51
98a	-4.7305	104a	0.4746	4.77
98a	-4.7305	105a	0.5299	4.25
98a	-4.7305	107a	0.8094	13.72
98a	-4.7305	109a	0.9364	2.82
98a	-4.7305	110a	1.0569	1.39
98a	-4.7305	111a	1.1223	4.25

23 singlet∆E (eV): 4.63Osc. strength : 1.40E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.7422	102a	0.2088	1.98
97a	-4.7422	103a	0.3548	41.51
97a	-4.7422	104a	0.4746	2.93
97a	-4.7422	107a	0.8094	11.87
97a	-4.7422	108a	0.8728	1.09
97a	-4.7422	110a	1.0569	1.47
97a	-4.7422	112a	1.1859	3.73
98a	-4.7305	103a	0.3548	8.34
98a	-4.7305	104a	0.4746	1.55
99a	-4.7108	107a	0.8094	2.05

24 singlet∆E (eV): 4.64Osc. strength : 2.00E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.2608	101a	0.0431	4.71
96a	-5.2608	104a	0.4746	1.75
97a	-4.7422	103a	0.3548	16.32
98a	-4.7305	103a	0.3548	1.95
99a	-4.7108	103a	0.3548	7.22
99a	-4.7108	104a	0.4746	6.83
99a	-4.7108	107a	0.8094	19.28
99a	-4.7108	112a	1.1859	1.16
100a	-4.3113	107a	0.8094	1.1
100a	-4.3113	109a	0.9364	6.37

25 singlet∆E (eV): 4.66Osc. strength : 2.48E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.2608	102a	0.2088	3
96a	-5.2608	104a	0.4746	1.18
97a	-4.7422	104a	0.4746	2.72
99a	-4.7108	104a	0.4746	20.25
99a	-4.7108	106a	0.7412	6.38
99a	-4.7108	107a	0.8094	5.26
99a	-4.7108	108a	0.8728	1.6
100a	-4.3113	107a	0.8094	7.38
100a	-4.3113	109a	0.9364	19.63
100a	-4.3113	110a	1.0569	5.77

26 singlet∆E (eV): 4.67Osc. strength : 4.31E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-5.4776	101a	0.0431	5.59
96a	-5.2608	101a	0.0431	84.36
97a	-4.7422	103a	0.3548	1.37
99a	-4.7108	107a	0.8094	1.16
100a	-4.3113	101a	0.0431	1.82
100a	-4.3113	111a	1.1223	1.95

27 singlet∆E (eV): 4.71Osc. strength : 2.92E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.7422	105a	0.5299	1
97a	-4.7422	106a	0.7412	1.66
99a	-4.7108	104a	0.4746	2.83
99a	-4.7108	105a	0.5299	4.15
99a	-4.7108	106a	0.7412	5.72
99a	-4.7108	108a	0.8728	5.43
99a	-4.7108	113a	1.2049	1.11
99a	-4.7108	115a	1.3853	1.9
100a	-4.3113	102a	0.2088	1.41
100a	-4.3113	108a	0.8728	1.07

Warning: Σc²_i < 50 %

28 singlet∆E (eV): 4.73Osc. strength : 3.43E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.2608	102a	0.2088	6.27
98a	-4.7305	106a	0.7412	1.09
99a	-4.7108	105a	0.5299	16.81
99a	-4.7108	106a	0.7412	8.05
99a	-4.7108	108a	0.8728	1.4
99a	-4.7108	109a	0.9364	1.53
99a	-4.7108	114a	1.2755	1.78
100a	-4.3113	105a	0.5299	2.23
100a	-4.3113	107a	0.8094	3.5
100a	-4.3113	109a	0.9364	1.68

Warning: Σc²_i < 50 %

29 singlet∆E (eV): 4.76Osc. strength : 5.13E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-4.7305	104a	0.4746	43.11
98a	-4.7305	105a	0.5299	36.45
98a	-4.7305	108a	0.8728	6.97
98a	-4.7305	110a	1.0569	3.24
98a	-4.7305	111a	1.1223	1.94
99a	-4.7108	105a	0.5299	1.15

30 singlet∆E (eV): 4.77Osc. strength : 1.18E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.7422	104a	0.4746	1.28
99a	-4.7108	102a	0.2088	1.36
99a	-4.7108	105a	0.5299	47.43
99a	-4.7108	106a	0.7412	2.9
99a	-4.7108	107a	0.8094	1.4
100a	-4.3113	108a	0.8728	17.67
100a	-4.3113	110a	1.0569	1.05
100a	-4.3113	113a	1.2049	8.76

31 singlet∆E (eV): 4.79Osc. strength : 1.91E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.7422	104a	0.4746	2.16
97a	-4.7422	105a	0.5299	72.17
97a	-4.7422	106a	0.7412	2.52
97a	-4.7422	107a	0.8094	2.26
97a	-4.7422	108a	0.8728	2.07
97a	-4.7422	110a	1.0569	4.87
99a	-4.7108	104a	0.4746	1.01
99a	-4.7108	106a	0.7412	2.49
100a	-4.3113	108a	0.8728	1.09

32 singlet∆E (eV): 4.81Osc. strength : 1.21E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-5.4776	101a	0.0431	24.09
95a	-5.4776	102a	0.2088	2.62
96a	-5.2608	101a	0.0431	1.25
96a	-5.2608	102a	0.2088	19.7
97a	-4.7422	102a	0.2088	1.17
97a	-4.7422	104a	0.4746	4.91
97a	-4.7422	106a	0.7412	7.2
97a	-4.7422	108a	0.8728	2.83
97a	-4.7422	109a	0.9364	2.14
97a	-4.7422	113a	1.2049	2.76

33 singlet∆E (eV): 4.82Osc. strength : 1.19E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-5.4776	101a	0.0431	24.45
96a	-5.2608	101a	0.0431	1.83
96a	-5.2608	102a	0.2088	3.35
97a	-4.7422	102a	0.2088	2.33
97a	-4.7422	104a	0.4746	18.7
97a	-4.7422	106a	0.7412	10.84
97a	-4.7422	107a	0.8094	2.42
97a	-4.7422	108a	0.8728	4.74
97a	-4.7422	109a	0.9364	2.87
97a	-4.7422	113a	1.2049	3.9

34 singlet∆E (eV): 4.83Osc. strength : 2.46E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-5.4776	101a	0.0431	21.63
96a	-5.2608	102a	0.2088	1.91
96a	-5.2608	103a	0.3548	1.01
96a	-5.2608	107a	0.8094	2.36
97a	-4.7422	106a	0.7412	1.1
98a	-4.7305	106a	0.7412	1.16
99a	-4.7108	106a	0.7412	12.71
99a	-4.7108	107a	0.8094	1.02
99a	-4.7108	112a	1.1859	1.34
99a	-4.7108	113a	1.2049	1.77

Warning: Σc²_i < 50 %

35 singlet∆E (eV): 4.83Osc. strength : 1.24E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-5.4776	101a	0.0431	18.72
95a	-5.4776	104a	0.4746	2.09
96a	-5.2608	101a	0.0431	2.23
96a	-5.2608	102a	0.2088	33.91
96a	-5.2608	103a	0.3548	1.5
97a	-4.7422	104a	0.4746	4.85
97a	-4.7422	106a	0.7412	2.88
99a	-4.7108	104a	0.4746	4.33
99a	-4.7108	106a	0.7412	3.11
99a	-4.7108	114a	1.2755	1.03

36 singlet∆E (eV): 4.86Osc. strength : 2.62E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-5.4776	102a	0.2088	4.36
96a	-5.2608	102a	0.2088	3.74
96a	-5.2608	104a	0.4746	1.45
97a	-4.7422	105a	0.5299	1.56
97a	-4.7422	106a	0.7412	1.98
97a	-4.7422	107a	0.8094	1.3
98a	-4.7305	105a	0.5299	1.71
98a	-4.7305	106a	0.7412	7.5
98a	-4.7305	109a	0.9364	2.7
99a	-4.7108	104a	0.4746	1.24

Warning: Σc²_i < 50 %

37 singlet∆E (eV): 4.87Osc. strength : 1.45E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.2608	103a	0.3548	1.67
97a	-4.7422	107a	0.8094	1.13
98a	-4.7305	102a	0.2088	3.51
98a	-4.7305	104a	0.4746	5.29
98a	-4.7305	105a	0.5299	12.94
98a	-4.7305	106a	0.7412	4.05
98a	-4.7305	107a	0.8094	1.76
98a	-4.7305	108a	0.8728	4.02
98a	-4.7305	109a	0.9364	20.73
98a	-4.7305	113a	1.2049	5.54

38 singlet∆E (eV): 4.88Osc. strength : 1.80E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-5.4776	102a	0.2088	13.69
96a	-5.2608	103a	0.3548	4.03
96a	-5.2608	104a	0.4746	4.35
98a	-4.7305	102a	0.2088	1.56
98a	-4.7305	104a	0.4746	1.66
98a	-4.7305	105a	0.5299	5.69
98a	-4.7305	106a	0.7412	14.65
98a	-4.7305	107a	0.8094	2.71
98a	-4.7305	108a	0.8728	2.07
98a	-4.7305	110a	1.0569	1.4

39 singlet∆E (eV): 4.89Osc. strength : 3.98E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-5.4776	102a	0.2088	13.62
96a	-5.2608	102a	0.2088	2.24
96a	-5.2608	104a	0.4746	2.41
98a	-4.7305	105a	0.5299	1.04
98a	-4.7305	106a	0.7412	26.73
98a	-4.7305	109a	0.9364	1.66
98a	-4.7305	111a	1.1223	2.88
98a	-4.7305	112a	1.1859	1.73
99a	-4.7108	107a	0.8094	4.84
99a	-4.7108	112a	1.1859	1.9

40 singlet∆E (eV): 4.91Osc. strength : 1.92E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-5.4776	102a	0.2088	14.1
95a	-5.4776	103a	0.3548	1.35
95a	-5.4776	105a	0.5299	1.24
96a	-5.2608	104a	0.4746	1.86
98a	-4.7305	106a	0.7412	8.51
99a	-4.7108	105a	0.5299	2.5
99a	-4.7108	106a	0.7412	1.36
99a	-4.7108	107a	0.8094	7.85
99a	-4.7108	109a	0.9364	1.09
99a	-4.7108	111a	1.1223	3.67

Warning: Σc²_i < 50 %

41 singlet∆E (eV): 4.92Osc. strength : 9.46E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-5.8404	101a	0.0431	1.21
94a	-5.7911	101a	0.0431	2.68
95a	-5.4776	102a	0.2088	1.92
95a	-5.4776	103a	0.3548	1.43
96a	-5.2608	103a	0.3548	24.15
96a	-5.2608	107a	0.8094	3.15
96a	-5.2608	109a	0.9364	1.32
97a	-4.7422	106a	0.7412	2.4
97a	-4.7422	109a	0.9364	1.85
97a	-4.7422	111a	1.1223	1.84

Warning: Σc²_i < 50 %

42 singlet∆E (eV): 4.94Osc. strength : 1.27E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-5.7911	101a	0.0431	2.18
95a	-5.4776	102a	0.2088	5.13
96a	-5.2608	103a	0.3548	1.37
97a	-4.7422	105a	0.5299	3.76
97a	-4.7422	106a	0.7412	28.47
97a	-4.7422	107a	0.8094	1.42
97a	-4.7422	108a	0.8728	4.87
97a	-4.7422	109a	0.9364	9.42
97a	-4.7422	110a	1.0569	2.26
97a	-4.7422	111a	1.1223	2.67

43 singlet∆E (eV): 4.97Osc. strength : 4.85E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-5.4776	102a	0.2088	4.21
96a	-5.2608	103a	0.3548	18.41
96a	-5.2608	108a	0.8728	1.59
97a	-4.7422	106a	0.7412	2.97
97a	-4.7422	109a	0.9364	3.19
98a	-4.7305	106a	0.7412	1.07
99a	-4.7108	107a	0.8094	3.57
99a	-4.7108	108a	0.8728	4.54
99a	-4.7108	109a	0.9364	6.25
99a	-4.7108	112a	1.1859	5.25

44 singlet∆E (eV): 4.97Osc. strength : 4.84E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-5.4776	102a	0.2088	1.4
96a	-5.2608	103a	0.3548	17.64
97a	-4.7422	112a	1.1859	1.54
97a	-4.7422	117a	1.6119	1.14
99a	-4.7108	106a	0.7412	7.18
99a	-4.7108	108a	0.8728	5.9
99a	-4.7108	109a	0.9364	1.47
99a	-4.7108	110a	1.0569	2.45
99a	-4.7108	111a	1.1223	16.27
99a	-4.7108	112a	1.1859	2.94

45 singlet∆E (eV): 4.99Osc. strength : 7.58E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.0434	103a	0.3548	1.55
92a	-5.8812	101a	0.0431	1.1
93a	-5.8404	101a	0.0431	11.21
94a	-5.7911	101a	0.0431	35.74
95a	-5.4776	103a	0.3548	1.54
96a	-5.2608	107a	0.8094	1.49
97a	-4.7422	106a	0.7412	2.65
97a	-4.7422	108a	0.8728	1.81
97a	-4.7422	110a	1.0569	1.06
97a	-4.7422	111a	1.1223	4.57

46 singlet∆E (eV): 5.00Osc. strength : 1.40E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-5.8404	101a	0.0431	1.22
94a	-5.7911	101a	0.0431	2.64
95a	-5.4776	102a	0.2088	2.06
95a	-5.4776	103a	0.3548	1.73
97a	-4.7422	106a	0.7412	3.8
97a	-4.7422	110a	1.0569	3.51
97a	-4.7422	111a	1.1223	10.96
97a	-4.7422	112a	1.1859	23.66
97a	-4.7422	114a	1.2755	2.13
97a	-4.7422	116a	1.4438	3.87

47 singlet∆E (eV): 5.00Osc. strength : 4.61E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-5.8404	101a	0.0431	2.15
94a	-5.7911	101a	0.0431	26.04
95a	-5.4776	102a	0.2088	4.76
96a	-5.2608	102a	0.2088	1.22
96a	-5.2608	103a	0.3548	11.31
96a	-5.2608	107a	0.8094	1.35
97a	-4.7422	111a	1.1223	1.98
97a	-4.7422	112a	1.1859	1.96
99a	-4.7108	106a	0.7412	6
99a	-4.7108	107a	0.8094	1.03

48 singlet∆E (eV): 5.04Osc. strength : 6.60E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.2608	107a	0.8094	1.99
98a	-4.7305	105a	0.5299	2.49
98a	-4.7305	108a	0.8728	2.11
98a	-4.7305	111a	1.1223	7.5
98a	-4.7305	112a	1.1859	1.97
98a	-4.7305	113a	1.2049	4.82
98a	-4.7305	114a	1.2755	1.8
98a	-4.7305	117a	1.6119	3.49
99a	-4.7108	110a	1.0569	1.68
99a	-4.7108	111a	1.1223	3.68

Warning: Σc²_i < 50 %

49 singlet∆E (eV): 5.06Osc. strength : 2.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-5.7911	101a	0.0431	1.03
95a	-5.4776	103a	0.3548	3.33
96a	-5.2608	104a	0.4746	4.29
97a	-4.7422	106a	0.7412	1.52
98a	-4.7305	105a	0.5299	3
98a	-4.7305	106a	0.7412	3.32
98a	-4.7305	108a	0.8728	4.1
98a	-4.7305	111a	1.1223	9.99
98a	-4.7305	112a	1.1859	5.54
98a	-4.7305	113a	1.2049	11.79

Warning: Σc²_i < 50 %

50 singlet∆E (eV): 5.07Osc. strength : 3.42E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-5.8812	102a	0.2088	1.08
94a	-5.7911	101a	0.0431	1.06
94a	-5.7911	102a	0.2088	8.07
94a	-5.7911	103a	0.3548	1.47
95a	-5.4776	102a	0.2088	4.29
95a	-5.4776	103a	0.3548	3.39
95a	-5.4776	104a	0.4746	2.87
96a	-5.2608	104a	0.4746	23.34
96a	-5.2608	106a	0.7412	1.11
98a	-4.7305	106a	0.7412	2.75

Warning: Σc²_i < 50 %

51 singlet∆E (eV): 5.10Osc. strength : 2.26E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-5.8404	101a	0.0431	3.41
94a	-5.7911	101a	0.0431	2.34
95a	-5.4776	102a	0.2088	2.19
95a	-5.4776	103a	0.3548	21.28
96a	-5.2608	103a	0.3548	1.24
96a	-5.2608	105a	0.5299	4.22
96a	-5.2608	106a	0.7412	1.16
96a	-5.2608	107a	0.8094	1.28
99a	-4.7108	108a	0.8728	16.08
99a	-4.7108	109a	0.9364	2.04

52 singlet∆E (eV): 5.11Osc. strength : 2.38E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-5.8404	101a	0.0431	1.89
94a	-5.7911	101a	0.0431	2.68
94a	-5.7911	102a	0.2088	2.53
95a	-5.4776	103a	0.3548	37.59
96a	-5.2608	103a	0.3548	4.79
96a	-5.2608	104a	0.4746	1.17
96a	-5.2608	107a	0.8094	1.02
99a	-4.7108	107a	0.8094	2.15
99a	-4.7108	108a	0.8728	3.98
99a	-4.7108	109a	0.9364	4.83

53 singlet∆E (eV): 5.13Osc. strength : 1.32E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	101a	0.0431	1.07
92a	-5.8812	101a	0.0431	11.37
93a	-5.8404	101a	0.0431	51.05
94a	-5.7911	101a	0.0431	15.64
94a	-5.7911	102a	0.2088	1.63
95a	-5.4776	103a	0.3548	10.04

54 singlet∆E (eV): 5.13Osc. strength : 3.72E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-5.7911	102a	0.2088	1.21
97a	-4.7422	105a	0.5299	7.16
97a	-4.7422	107a	0.8094	12.14
97a	-4.7422	108a	0.8728	16.25
97a	-4.7422	109a	0.9364	11.37
97a	-4.7422	110a	1.0569	19.34
97a	-4.7422	118a	1.6687	3.22
98a	-4.7305	110a	1.0569	1.11
99a	-4.7108	105a	0.5299	1.11
99a	-4.7108	107a	0.8094	2.05

55 singlet∆E (eV): 5.14Osc. strength : 6.12E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-5.7911	102a	0.2088	1.96
96a	-5.2608	104a	0.4746	3.54
97a	-4.7422	105a	0.5299	1.61
97a	-4.7422	107a	0.8094	3.02
97a	-4.7422	109a	0.9364	5.44
97a	-4.7422	110a	1.0569	5.8
98a	-4.7305	104a	0.4746	2.21
98a	-4.7305	105a	0.5299	1.02
98a	-4.7305	106a	0.7412	3.4
98a	-4.7305	107a	0.8094	2.31

Warning: Σc²_i < 50 %

56 singlet∆E (eV): 5.15Osc. strength : 3.68E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-5.7911	102a	0.2088	3.12
96a	-5.2608	104a	0.4746	5.61
98a	-4.7305	104a	0.4746	1.69
98a	-4.7305	105a	0.5299	1.52
98a	-4.7305	107a	0.8094	2.29
98a	-4.7305	108a	0.8728	11.53
98a	-4.7305	109a	0.9364	10.63
98a	-4.7305	110a	1.0569	17.48
98a	-4.7305	114a	1.2755	1.32
98a	-4.7305	117a	1.6119	1.81

57 singlet∆E (eV): 5.16Osc. strength : 2.25E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-5.8812	101a	0.0431	2.03
92a	-5.8812	102a	0.2088	16.02
92a	-5.8812	104a	0.4746	3.93
93a	-5.8404	101a	0.0431	2.31
93a	-5.8404	102a	0.2088	7.91
94a	-5.7911	102a	0.2088	6.93
94a	-5.7911	103a	0.3548	1.82
95a	-5.4776	104a	0.4746	24.03
96a	-5.2608	104a	0.4746	1.36
96a	-5.2608	106a	0.7412	1.77

58 singlet∆E (eV): 5.19Osc. strength : 2.29E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.2608	105a	0.5299	1.32
97a	-4.7422	110a	1.0569	1.16
97a	-4.7422	112a	1.1859	1.73
98a	-4.7305	106a	0.7412	1.79
98a	-4.7305	107a	0.8094	15.43
98a	-4.7305	108a	0.8728	4.06
98a	-4.7305	111a	1.1223	10.29
98a	-4.7305	112a	1.1859	3.09
98a	-4.7305	113a	1.2049	5.94
98a	-4.7305	114a	1.2755	1.8

Warning: Σc²_i < 50 %

59 singlet∆E (eV): 5.20Osc. strength : 4.79E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.7422	110a	1.0569	1.13
97a	-4.7422	111a	1.1223	1.2
97a	-4.7422	112a	1.1859	2.3
98a	-4.7305	107a	0.8094	17.85
98a	-4.7305	108a	0.8728	7.27
98a	-4.7305	111a	1.1223	10.67
98a	-4.7305	113a	1.2049	3.55
98a	-4.7305	114a	1.2755	2.34
98a	-4.7305	115a	1.3853	1.7
99a	-4.7108	110a	1.0569	7.13

60 singlet∆E (eV): 5.22Osc. strength : 6.39E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-5.8812	101a	0.0431	6.68
92a	-5.8812	102a	0.2088	1.85
93a	-5.8404	101a	0.0431	1.51
93a	-5.8404	102a	0.2088	2.12
95a	-5.4776	102a	0.2088	1.23
96a	-5.2608	104a	0.4746	3.11
96a	-5.2608	106a	0.7412	2.74
96a	-5.2608	107a	0.8094	1.17
99a	-4.7108	109a	0.9364	3
99a	-4.7108	110a	1.0569	1.88

Warning: Σc²_i < 50 %

61 singlet∆E (eV): 5.23Osc. strength : 1.63E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-5.8812	101a	0.0431	12.34
93a	-5.8404	101a	0.0431	2.31
96a	-5.2608	104a	0.4746	1.32
97a	-4.7422	110a	1.0569	1.72
97a	-4.7422	112a	1.1859	4
98a	-4.7305	110a	1.0569	1.35
99a	-4.7108	109a	0.9364	6.78
99a	-4.7108	110a	1.0569	11.75
99a	-4.7108	111a	1.1223	5.26
99a	-4.7108	112a	1.1859	3.77

62 singlet∆E (eV): 5.24Osc. strength : 2.07E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-5.8812	101a	0.0431	1.39
97a	-4.7422	104a	0.4746	1.2
97a	-4.7422	106a	0.7412	2.1
97a	-4.7422	107a	0.8094	14.06
97a	-4.7422	108a	0.8728	27.59
97a	-4.7422	111a	1.1223	9.79
97a	-4.7422	112a	1.1859	11.62
97a	-4.7422	113a	1.2049	2.77
97a	-4.7422	114a	1.2755	1.53
97a	-4.7422	115a	1.3853	1.94

63 singlet∆E (eV): 5.24Osc. strength : 7.68E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-5.8812	101a	0.0431	54.48
93a	-5.8404	101a	0.0431	9.93
93a	-5.8404	102a	0.2088	1.13
94a	-5.7911	102a	0.2088	1.27
95a	-5.4776	102a	0.2088	1.39
95a	-5.4776	104a	0.4746	3.03
96a	-5.2608	104a	0.4746	7.23
99a	-4.7108	109a	0.9364	2.42
99a	-4.7108	110a	1.0569	2.51
99a	-4.7108	112a	1.1859	1.76

64 singlet∆E (eV): 5.26Osc. strength : 4.57E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-5.4776	104a	0.4746	1.14
96a	-5.2608	102a	0.2088	3.97
96a	-5.2608	103a	0.3548	2.16
96a	-5.2608	105a	0.5299	46.45
96a	-5.2608	106a	0.7412	2.1
96a	-5.2608	109a	0.9364	1.26
96a	-5.2608	114a	1.2755	1.65
97a	-4.7422	113a	1.2049	1.74
99a	-4.7108	113a	1.2049	3.46
99a	-4.7108	115a	1.3853	6.39

65 singlet∆E (eV): 5.28Osc. strength : 1.86E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-5.8404	102a	0.2088	6.45
94a	-5.7911	102a	0.2088	10.39
94a	-5.7911	103a	0.3548	3.14
95a	-5.4776	108a	0.8728	1.17
96a	-5.2608	104a	0.4746	7.21
96a	-5.2608	105a	0.5299	6.63
96a	-5.2608	107a	0.8094	5.37
96a	-5.2608	109a	0.9364	4.01
97a	-4.7422	113a	1.2049	1.49
97a	-4.7422	114a	1.2755	3.1

Warning: Σc²_i < 50 %

66 singlet∆E (eV): 5.29Osc. strength : 1.95E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-5.9948	101a	0.0431	3.87
93a	-5.8404	102a	0.2088	3.03
94a	-5.7911	102a	0.2088	2.88
97a	-4.7422	110a	1.0569	1.05
98a	-4.7305	105a	0.5299	1.39
98a	-4.7305	106a	0.7412	2.7
98a	-4.7305	107a	0.8094	3.93
98a	-4.7305	108a	0.8728	2.85
98a	-4.7305	109a	0.9364	14.83
98a	-4.7305	110a	1.0569	9.02

Warning: Σc²_i < 50 %

67 singlet∆E (eV): 5.29Osc. strength : 1.54E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-5.9948	101a	0.0431	10.01
93a	-5.8404	102a	0.2088	22.19
94a	-5.7911	102a	0.2088	10.92
94a	-5.7911	103a	0.3548	2.23
96a	-5.2608	105a	0.5299	6.97
96a	-5.2608	107a	0.8094	1.1
97a	-4.7422	108a	0.8728	2.69
97a	-4.7422	110a	1.0569	1.02
98a	-4.7305	109a	0.9364	2.85
98a	-4.7305	110a	1.0569	1.49

68 singlet∆E (eV): 5.30Osc. strength : 3.43E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.5555	101a	0.0431	2.89
89a	-6.2262	101a	0.0431	2.44
91a	-5.9948	101a	0.0431	35.84
92a	-5.8812	102a	0.2088	4.78
92a	-5.8812	103a	0.3548	1.75
94a	-5.7911	102a	0.2088	7.9
95a	-5.4776	102a	0.2088	2.05
96a	-5.2608	104a	0.4746	3.75
96a	-5.2608	105a	0.5299	3.35
96a	-5.2608	106a	0.7412	1.15

69 singlet∆E (eV): 5.31Osc. strength : 6.01E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.5555	101a	0.0431	1.06
89a	-6.2262	101a	0.0431	1.3
91a	-5.9948	101a	0.0431	20.51
93a	-5.8404	102a	0.2088	3.25
93a	-5.8404	103a	0.3548	1.03
95a	-5.4776	105a	0.5299	1.33
96a	-5.2608	105a	0.5299	1.41
96a	-5.2608	106a	0.7412	4.16
96a	-5.2608	109a	0.9364	1.17
97a	-4.7422	110a	1.0569	1.28

Warning: Σc²_i < 50 %

70 singlet∆E (eV): 5.32Osc. strength : 1.01E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-5.8812	102a	0.2088	11.19
92a	-5.8812	104a	0.4746	1.57
93a	-5.8404	103a	0.3548	1.62
94a	-5.7911	102a	0.2088	2.31
95a	-5.4776	104a	0.4746	1.03
95a	-5.4776	106a	0.7412	1.09
96a	-5.2608	104a	0.4746	1.97
96a	-5.2608	105a	0.5299	3.83
96a	-5.2608	106a	0.7412	2.52
97a	-4.7422	106a	0.7412	1.47

Warning: Σc²_i < 50 %

71 singlet∆E (eV): 5.33Osc. strength : 1.72E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-5.9948	101a	0.0431	1.89
92a	-5.8812	102a	0.2088	3.74
94a	-5.7911	102a	0.2088	3.46
94a	-5.7911	103a	0.3548	41.91
95a	-5.4776	103a	0.3548	1
95a	-5.4776	106a	0.7412	2.32
95a	-5.4776	107a	0.8094	3.96
95a	-5.4776	109a	0.9364	1.24
96a	-5.2608	108a	0.8728	1.17
96a	-5.2608	112a	1.1859	1.16

72 singlet∆E (eV): 5.34Osc. strength : 2.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-5.9948	101a	0.0431	1.16
92a	-5.8812	102a	0.2088	1.94
93a	-5.8404	102a	0.2088	14.51
94a	-5.7911	102a	0.2088	3.05
94a	-5.7911	103a	0.3548	17.95
94a	-5.7911	104a	0.4746	1.12
95a	-5.4776	104a	0.4746	1.95
95a	-5.4776	107a	0.8094	2.76
95a	-5.4776	109a	0.9364	1.14
96a	-5.2608	106a	0.7412	1.23

Warning: Σc²_i < 50 %

73 singlet∆E (eV): 5.34Osc. strength : 4.31E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-5.8404	102a	0.2088	5.45
96a	-5.2608	106a	0.7412	1.4
97a	-4.7422	107a	0.8094	3.17
97a	-4.7422	108a	0.8728	9.01
97a	-4.7422	109a	0.9364	11.47
97a	-4.7422	110a	1.0569	20.76
97a	-4.7422	111a	1.1223	16.77
97a	-4.7422	112a	1.1859	2.43
97a	-4.7422	113a	1.2049	1.4
97a	-4.7422	114a	1.2755	5.78

74 singlet∆E (eV): 5.35Osc. strength : 2.56E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-5.9948	101a	0.0431	3.94
92a	-5.8812	102a	0.2088	6.91
93a	-5.8404	102a	0.2088	6.24
94a	-5.7911	102a	0.2088	3.93
94a	-5.7911	103a	0.3548	5.69
95a	-5.4776	102a	0.2088	1.55
95a	-5.4776	103a	0.3548	1.36
95a	-5.4776	104a	0.4746	6.21
95a	-5.4776	106a	0.7412	1.93
95a	-5.4776	107a	0.8094	4.39

Warning: Σc²_i < 50 %

75 singlet∆E (eV): 5.36Osc. strength : 1.64E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-5.8404	103a	0.3548	2.84
93a	-5.8404	107a	0.8094	1.4
94a	-5.7911	103a	0.3548	2.09
95a	-5.4776	104a	0.4746	1.19
95a	-5.4776	107a	0.8094	1.04
96a	-5.2608	107a	0.8094	1.91
97a	-4.7422	113a	1.2049	3.57
98a	-4.7305	107a	0.8094	1.53
98a	-4.7305	108a	0.8728	10.85
98a	-4.7305	110a	1.0569	20.14

Warning: Σc²_i < 50 %

76 singlet∆E (eV): 5.37Osc. strength : 1.18E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-5.8812	102a	0.2088	12.12
92a	-5.8812	104a	0.4746	1.27
93a	-5.8404	103a	0.3548	2.63
94a	-5.7911	102a	0.2088	3.1
94a	-5.7911	103a	0.3548	1.79
95a	-5.4776	104a	0.4746	14.57
95a	-5.4776	105a	0.5299	1.05
96a	-5.2608	106a	0.7412	6.33
96a	-5.2608	107a	0.8094	9.71
96a	-5.2608	111a	1.1223	1

77 singlet∆E (eV): 5.38Osc. strength : 5.77E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-5.9948	102a	0.2088	1.45
92a	-5.8812	102a	0.2088	7.96
92a	-5.8812	104a	0.4746	1.41
94a	-5.7911	102a	0.2088	2.72
95a	-5.4776	102a	0.2088	1.05
95a	-5.4776	104a	0.4746	14.33
95a	-5.4776	105a	0.5299	2.57
95a	-5.4776	107a	0.8094	5.9
96a	-5.2608	105a	0.5299	2.35
96a	-5.2608	106a	0.7412	18.19

78 singlet∆E (eV): 5.39Osc. strength : 1.27E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-5.8404	102a	0.2088	1.03
93a	-5.8404	103a	0.3548	6.28
93a	-5.8404	107a	0.8094	1.49
94a	-5.7911	103a	0.3548	3.01
96a	-5.2608	106a	0.7412	1.77
96a	-5.2608	107a	0.8094	1.95
97a	-4.7422	107a	0.8094	1.98
97a	-4.7422	108a	0.8728	1.32
97a	-4.7422	109a	0.9364	5.84
97a	-4.7422	110a	1.0569	2.45

Warning: Σc²_i < 50 %

79 singlet∆E (eV): 5.40Osc. strength : 2.04E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-5.9948	101a	0.0431	1.88
91a	-5.9948	102a	0.2088	9.66
93a	-5.8404	103a	0.3548	11.26
94a	-5.7911	103a	0.3548	2.23
95a	-5.4776	104a	0.4746	1.16
95a	-5.4776	105a	0.5299	2.3
95a	-5.4776	106a	0.7412	2.72
95a	-5.4776	107a	0.8094	5.01
96a	-5.2608	111a	1.1223	1.04
97a	-4.7422	110a	1.0569	2.14

Warning: Σc²_i < 50 %

80 singlet∆E (eV): 5.41Osc. strength : 1.36E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.1183	111a	1.1223	1.49
91a	-5.9948	101a	0.0431	1.62
91a	-5.9948	102a	0.2088	4.3
91a	-5.9948	103a	0.3548	1.72
93a	-5.8404	103a	0.3548	16.27
93a	-5.8404	106a	0.7412	1.13
93a	-5.8404	107a	0.8094	2.45
95a	-5.4776	105a	0.5299	5.13
96a	-5.2608	106a	0.7412	6.56
96a	-5.2608	107a	0.8094	1.35

Warning: Σc²_i < 50 %

81 singlet∆E (eV): 5.41Osc. strength : 3.30E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.1183	102a	0.2088	1.73
91a	-5.9948	102a	0.2088	28.85
91a	-5.9948	104a	0.4746	1.91
91a	-5.9948	105a	0.5299	2.15
95a	-5.4776	105a	0.5299	11.63
95a	-5.4776	107a	0.8094	7.03
96a	-5.2608	108a	0.8728	1.06
96a	-5.2608	111a	1.1223	1.86
97a	-4.7422	113a	1.2049	1.16
98a	-4.7305	113a	1.2049	2.76

82 singlet∆E (eV): 5.42Osc. strength : 1.95E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-5.9948	102a	0.2088	8.38
93a	-5.8404	102a	0.2088	3.19
93a	-5.8404	103a	0.3548	2.31
95a	-5.4776	104a	0.4746	1.16
95a	-5.4776	105a	0.5299	19.7
96a	-5.2608	107a	0.8094	5.84
96a	-5.2608	108a	0.8728	2.95
96a	-5.2608	109a	0.9364	2.59
96a	-5.2608	111a	1.1223	1.5
97a	-4.7422	114a	1.2755	1.91

Warning: Σc²_i < 50 %

83 singlet∆E (eV): 5.43Osc. strength : 1.02E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.1183	102a	0.2088	2.89
94a	-5.7911	103a	0.3548	1.5
95a	-5.4776	105a	0.5299	15.52
95a	-5.4776	106a	0.7412	3.51
95a	-5.4776	107a	0.8094	2.1
95a	-5.4776	111a	1.1223	1.47
96a	-5.2608	106a	0.7412	7.33
96a	-5.2608	107a	0.8094	6.82
96a	-5.2608	109a	0.9364	1.36
96a	-5.2608	111a	1.1223	2.95

Warning: Σc²_i < 50 %

84 singlet∆E (eV): 5.44Osc. strength : 3.01E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.1183	102a	0.2088	1.98
91a	-5.9948	102a	0.2088	1.56
92a	-5.8812	103a	0.3548	1.05
95a	-5.4776	104a	0.4746	1.72
96a	-5.2608	106a	0.7412	19
96a	-5.2608	107a	0.8094	9.68
96a	-5.2608	110a	1.0569	1.15
97a	-4.7422	113a	1.2049	1.21
97a	-4.7422	116a	1.4438	1.29
99a	-4.7108	111a	1.1223	1.38

Warning: Σc²_i < 50 %

85 singlet∆E (eV): 5.45Osc. strength : 3.69E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.1183	103a	0.3548	1.5
90a	-6.1183	107a	0.8094	1.95
91a	-5.9948	102a	0.2088	13.93
93a	-5.8404	103a	0.3548	1.01
95a	-5.4776	105a	0.5299	4.18
95a	-5.4776	106a	0.7412	3.61
96a	-5.2608	111a	1.1223	1.24
98a	-4.7305	108a	0.8728	1.24
98a	-4.7305	109a	0.9364	1.21
98a	-4.7305	112a	1.1859	1.18

Warning: Σc²_i < 50 %

86 singlet∆E (eV): 5.47Osc. strength : 1.53E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.5555	101a	0.0431	3.04
89a	-6.2262	101a	0.0431	2.28
89a	-6.2262	103a	0.3548	2.24
89a	-6.2262	111a	1.1223	1.46
90a	-6.1183	103a	0.3548	4.13
90a	-6.1183	107a	0.8094	7.97
90a	-6.1183	109a	0.9364	2.76
90a	-6.1183	110a	1.0569	1.51
91a	-5.9948	101a	0.0431	2.58
91a	-5.9948	103a	0.3548	1.61

Warning: Σc²_i < 50 %

87 singlet∆E (eV): 5.47Osc. strength : 1.91E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	111a	1.1223	3.16
90a	-6.1183	102a	0.2088	6.15
90a	-6.1183	103a	0.3548	2.02
90a	-6.1183	106a	0.7412	1.04
90a	-6.1183	107a	0.8094	8.5
90a	-6.1183	109a	0.9364	3.01
90a	-6.1183	110a	1.0569	1.55
90a	-6.1183	111a	1.1223	1.32
91a	-5.9948	103a	0.3548	1.42
91a	-5.9948	107a	0.8094	3.61

Warning: Σc²_i < 50 %

88 singlet∆E (eV): 5.48Osc. strength : 7.85E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.5555	101a	0.0431	1.12
89a	-6.2262	101a	0.0431	2.31
90a	-6.1183	101a	0.0431	3.08
90a	-6.1183	102a	0.2088	7.25
91a	-5.9948	103a	0.3548	1.51
92a	-5.8812	103a	0.3548	1.7
93a	-5.8404	103a	0.3548	2.3
93a	-5.8404	104a	0.4746	2.88
97a	-4.7422	114a	1.2755	2.71
97a	-4.7422	116a	1.4438	3.48

Warning: Σc²_i < 50 %

89 singlet∆E (eV): 5.50Osc. strength : 5.26E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.1183	101a	0.0431	3.42
90a	-6.1183	111a	1.1223	1.14
92a	-5.8812	103a	0.3548	1.75
93a	-5.8404	107a	0.8094	1.27
97a	-4.7422	109a	0.9364	1.35
97a	-4.7422	114a	1.2755	5.61
97a	-4.7422	115a	1.3853	14.57
97a	-4.7422	116a	1.4438	13.49
97a	-4.7422	119a	1.7421	2.13
97a	-4.7422	120a	1.8417	3.42

Warning: Σc²_i < 50 %

90 singlet∆E (eV): 5.50Osc. strength : 1.18E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.5555	101a	0.0431	2.26
89a	-6.2262	101a	0.0431	2.63
89a	-6.2262	103a	0.3548	1.64
90a	-6.1183	101a	0.0431	4.13
90a	-6.1183	111a	1.1223	1.08
93a	-5.8404	103a	0.3548	4.13
93a	-5.8404	107a	0.8094	1.76
95a	-5.4776	106a	0.7412	4.59
96a	-5.2608	106a	0.7412	2.29
96a	-5.2608	107a	0.8094	1.13

Warning: Σc²_i < 50 %

91 singlet∆E (eV): 5.51Osc. strength : 2.50E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	102a	0.2088	1.25
89a	-6.2262	104a	0.4746	1.33
90a	-6.1183	101a	0.0431	32.34
90a	-6.1183	102a	0.2088	8.73
90a	-6.1183	104a	0.4746	1.15
93a	-5.8404	103a	0.3548	1.6
93a	-5.8404	104a	0.4746	4.36
93a	-5.8404	107a	0.8094	1.19
95a	-5.4776	105a	0.5299	1.28
95a	-5.4776	106a	0.7412	16.33

92 singlet∆E (eV): 5.52Osc. strength : 1.29E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.1183	101a	0.0431	45.55
90a	-6.1183	102a	0.2088	4.4
91a	-5.9948	101a	0.0431	1.02
92a	-5.8812	103a	0.3548	2.86
93a	-5.8404	104a	0.4746	1.8
95a	-5.4776	105a	0.5299	1.24
95a	-5.4776	106a	0.7412	17.36
99a	-4.7108	113a	1.2049	1.49
99a	-4.7108	117a	1.6119	2.51
100a	-4.3113	119a	1.7421	3.94

93 singlet∆E (eV): 5.53Osc. strength : 9.20E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.5555	101a	0.0431	5.84
89a	-6.2262	101a	0.0431	25.5
89a	-6.2262	103a	0.3548	1.22
90a	-6.1183	101a	0.0431	1.85
90a	-6.1183	102a	0.2088	1.86
90a	-6.1183	107a	0.8094	1.68
91a	-5.9948	101a	0.0431	3.95
92a	-5.8812	103a	0.3548	1.17
93a	-5.8404	103a	0.3548	14.09
93a	-5.8404	107a	0.8094	2.37

94 singlet∆E (eV): 5.54Osc. strength : 1.75E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	101a	0.0431	8.42
90a	-6.1183	101a	0.0431	1.27
91a	-5.9948	103a	0.3548	6.2
92a	-5.8812	103a	0.3548	34.05
92a	-5.8812	104a	0.4746	4.71
93a	-5.8404	103a	0.3548	3.18
96a	-5.2608	109a	0.9364	4.53
96a	-5.2608	110a	1.0569	1.48
98a	-4.7305	113a	1.2049	1.21
98a	-4.7305	114a	1.2755	1.48

95 singlet∆E (eV): 5.55Osc. strength : 1.11E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	101a	0.0431	3.8
90a	-6.1183	101a	0.0431	2.89
90a	-6.1183	102a	0.2088	3.52
91a	-5.9948	103a	0.3548	2.23
92a	-5.8812	103a	0.3548	5.77
93a	-5.8404	103a	0.3548	6.61
93a	-5.8404	104a	0.4746	3.91
93a	-5.8404	107a	0.8094	1.65
94a	-5.7911	104a	0.4746	1.16
94a	-5.7911	106a	0.7412	1.14

Warning: Σc²_i < 50 %

96 singlet∆E (eV): 5.55Osc. strength : 2.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.5555	101a	0.0431	2.04
89a	-6.2262	101a	0.0431	14.07
89a	-6.2262	102a	0.2088	3.72
90a	-6.1183	102a	0.2088	5.08
91a	-5.9948	101a	0.0431	1.18
91a	-5.9948	103a	0.3548	2.17
92a	-5.8812	103a	0.3548	7.14
93a	-5.8404	104a	0.4746	4.09
93a	-5.8404	105a	0.5299	1.05
94a	-5.7911	104a	0.4746	1.13

Warning: Σc²_i < 50 %

97 singlet∆E (eV): 5.57Osc. strength : 9.90E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	102a	0.2088	6.68
90a	-6.1183	104a	0.4746	1.77
91a	-5.9948	103a	0.3548	1.14
94a	-5.7911	104a	0.4746	9.29
95a	-5.4776	106a	0.7412	5.52
96a	-5.2608	107a	0.8094	2.59
96a	-5.2608	109a	0.9364	8.65
96a	-5.2608	110a	1.0569	1.32
96a	-5.2608	111a	1.1223	1.04
99a	-4.7108	112a	1.1859	2.9

Warning: Σc²_i < 50 %

98 singlet∆E (eV): 5.58Osc. strength : 1.46E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	101a	0.0431	2.79
91a	-5.9948	103a	0.3548	2.4
92a	-5.8812	103a	0.3548	1.49
94a	-5.7911	104a	0.4746	2.27
94a	-5.7911	105a	0.5299	2.66
95a	-5.4776	105a	0.5299	3.67
95a	-5.4776	107a	0.8094	2.64
96a	-5.2608	108a	0.8728	27.15
96a	-5.2608	113a	1.2049	1.11
98a	-4.7305	112a	1.1859	2.58

Warning: Σc²_i < 50 %

99 singlet∆E (eV): 5.59Osc. strength : 1.95E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	102a	0.2088	1.49
90a	-6.1183	102a	0.2088	1.72
90a	-6.1183	104a	0.4746	1.05
91a	-5.9948	103a	0.3548	2.11
93a	-5.8404	104a	0.4746	1.25
94a	-5.7911	107a	0.8094	1
95a	-5.4776	105a	0.5299	1.04
95a	-5.4776	107a	0.8094	1.83
95a	-5.4776	111a	1.1223	2.53
96a	-5.2608	108a	0.8728	7.97

Warning: Σc²_i < 50 %

100 singlet∆E (eV): 5.60Osc. strength : 2.31E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	102a	0.2088	5.83
90a	-6.1183	104a	0.4746	1.79
91a	-5.9948	103a	0.3548	1.09
94a	-5.7911	105a	0.5299	5.04
95a	-5.4776	107a	0.8094	1.91
96a	-5.2608	108a	0.8728	11.44
96a	-5.2608	109a	0.9364	1.55
96a	-5.2608	110a	1.0569	2.48
99a	-4.7108	115a	1.3853	12.42
99a	-4.7108	116a	1.4438	2.04

Warning: Σc²_i < 50 %

101 singlet∆E (eV): 5.60Osc. strength : 1.08E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	101a	0.0431	1.58
89a	-6.2262	102a	0.2088	1.97
89a	-6.2262	103a	0.3548	1.55
89a	-6.2262	107a	0.8094	1.14
90a	-6.1183	104a	0.4746	1.02
91a	-5.9948	103a	0.3548	16.22
92a	-5.8812	103a	0.3548	2.18
93a	-5.8404	104a	0.4746	1.05
93a	-5.8404	105a	0.5299	1.52
94a	-5.7911	105a	0.5299	1.53

Warning: Σc²_i < 50 %

102 singlet∆E (eV): 5.62Osc. strength : 1.11E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.5555	101a	0.0431	4.41
89a	-6.2262	101a	0.0431	4.94
89a	-6.2262	102a	0.2088	2.18
90a	-6.1183	103a	0.3548	1.25
91a	-5.9948	103a	0.3548	16.62
91a	-5.9948	112a	1.1859	1.25
93a	-5.8404	104a	0.4746	1.08
93a	-5.8404	107a	0.8094	1.86
94a	-5.7911	104a	0.4746	1.91
96a	-5.2608	108a	0.8728	1.17

Warning: Σc²_i < 50 %

103 singlet∆E (eV): 5.63Osc. strength : 4.26E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.5555	101a	0.0431	5.52
89a	-6.2262	101a	0.0431	2.11
89a	-6.2262	102a	0.2088	1.85
93a	-5.8404	105a	0.5299	1.11
94a	-5.7911	104a	0.4746	12.85
94a	-5.7911	105a	0.5299	1.44
94a	-5.7911	107a	0.8094	1.51
96a	-5.2608	108a	0.8728	2.36
96a	-5.2608	109a	0.9364	3.17
96a	-5.2608	111a	1.1223	2.12

Warning: Σc²_i < 50 %

104 singlet∆E (eV): 5.63Osc. strength : 4.98E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.0434	103a	0.3548	4.53
88a	-6.5555	101a	0.0431	28.37
89a	-6.2262	101a	0.0431	10.79
89a	-6.2262	102a	0.2088	3.49
92a	-5.8812	101a	0.0431	1.08
92a	-5.8812	103a	0.3548	1.86
92a	-5.8812	107a	0.8094	1.41
93a	-5.8404	101a	0.0431	1.2
93a	-5.8404	103a	0.3548	1.66
95a	-5.4776	108a	0.8728	1.01

105 singlet∆E (eV): 5.64Osc. strength : 2.74E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.0434	103a	0.3548	1.39
88a	-6.5555	101a	0.0431	8.98
89a	-6.2262	101a	0.0431	4.04
92a	-5.8812	103a	0.3548	1.79
93a	-5.8404	102a	0.2088	1.14
93a	-5.8404	103a	0.3548	1.27
94a	-5.7911	102a	0.2088	2.16
94a	-5.7911	104a	0.4746	18.19
94a	-5.7911	106a	0.7412	3.34
94a	-5.7911	107a	0.8094	2.63

Warning: Σc²_i < 50 %

106 singlet∆E (eV): 5.65Osc. strength : 3.40E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-5.9948	103a	0.3548	1.24
93a	-5.8404	104a	0.4746	1.13
94a	-5.7911	102a	0.2088	1.17
94a	-5.7911	105a	0.5299	10.79
94a	-5.7911	114a	1.2755	1.01
95a	-5.4776	107a	0.8094	2.46
95a	-5.4776	108a	0.8728	1.49
95a	-5.4776	109a	0.9364	3.01
95a	-5.4776	111a	1.1223	2.52
96a	-5.2608	108a	0.8728	4.12

Warning: Σc²_i < 50 %

107 singlet∆E (eV): 5.65Osc. strength : 1.96E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-5.7911	105a	0.5299	6.58
95a	-5.4776	107a	0.8094	2.44
95a	-5.4776	108a	0.8728	2.15
95a	-5.4776	111a	1.1223	1.41
96a	-5.2608	109a	0.9364	1.39
96a	-5.2608	110a	1.0569	2.75
96a	-5.2608	111a	1.1223	2.77
97a	-4.7422	112a	1.1859	1.47
97a	-4.7422	114a	1.2755	1.19
97a	-4.7422	115a	1.3853	1.23

Warning: Σc²_i < 50 %

108 singlet∆E (eV): 5.66Osc. strength : 3.64E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.5555	102a	0.2088	2.19
91a	-5.9948	103a	0.3548	5.97
91a	-5.9948	105a	0.5299	1.14
92a	-5.8812	102a	0.2088	1.38
92a	-5.8812	104a	0.4746	6.4
92a	-5.8812	105a	0.5299	3.4
93a	-5.8404	105a	0.5299	7.99
94a	-5.7911	104a	0.4746	6.51
94a	-5.7911	105a	0.5299	8.01
94a	-5.7911	106a	0.7412	2.74

Warning: Σc²_i < 50 %

109 singlet∆E (eV): 5.68Osc. strength : 4.28E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	102a	0.2088	2.69
90a	-6.1183	104a	0.4746	1.12
93a	-5.8404	105a	0.5299	2.16
94a	-5.7911	104a	0.4746	2.76
94a	-5.7911	105a	0.5299	3.25
94a	-5.7911	106a	0.7412	1.17
94a	-5.7911	107a	0.8094	2.25
95a	-5.4776	107a	0.8094	3.04
95a	-5.4776	108a	0.8728	3.65
96a	-5.2608	110a	1.0569	3.41

Warning: Σc²_i < 50 %

110 singlet∆E (eV): 5.68Osc. strength : 7.37E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	102a	0.2088	5.32
89a	-6.2262	107a	0.8094	1.56
90a	-6.1183	104a	0.4746	1.68
91a	-5.9948	103a	0.3548	1.02
92a	-5.8812	103a	0.3548	1.13
92a	-5.8812	107a	0.8094	2.42
93a	-5.8404	112a	1.1859	1.01
94a	-5.7911	105a	0.5299	1.26
94a	-5.7911	109a	0.9364	1.24
94a	-5.7911	112a	1.1859	1.03

Warning: Σc²_i < 50 %

111 singlet∆E (eV): 5.69Osc. strength : 6.39E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	102a	0.2088	6.06
90a	-6.1183	102a	0.2088	2.54
90a	-6.1183	104a	0.4746	1.7
91a	-5.9948	103a	0.3548	4.82
92a	-5.8812	102a	0.2088	1.48
92a	-5.8812	104a	0.4746	1.97
93a	-5.8404	104a	0.4746	1.11
93a	-5.8404	107a	0.8094	1.34
94a	-5.7911	104a	0.4746	6.88
94a	-5.7911	105a	0.5299	6.56

Warning: Σc²_i < 50 %

112 singlet∆E (eV): 5.71Osc. strength : 6.88E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	103a	0.3548	1.33
89a	-6.2262	107a	0.8094	1.33
92a	-5.8812	104a	0.4746	2.54
93a	-5.8404	105a	0.5299	2.24
93a	-5.8404	112a	1.1859	2.37
94a	-5.7911	104a	0.4746	1.71
94a	-5.7911	112a	1.1859	1.74
95a	-5.4776	107a	0.8094	1.5
95a	-5.4776	111a	1.1223	1.14
96a	-5.2608	109a	0.9364	3.46

Warning: Σc²_i < 50 %

113 singlet∆E (eV): 5.72Osc. strength : 4.36E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	102a	0.2088	1.59
90a	-6.1183	102a	0.2088	1.01
91a	-5.9948	103a	0.3548	2.09
91a	-5.9948	107a	0.8094	1.34
92a	-5.8812	102a	0.2088	2.1
92a	-5.8812	103a	0.3548	1.14
92a	-5.8812	104a	0.4746	8.92
93a	-5.8404	105a	0.5299	3.73
94a	-5.7911	104a	0.4746	1.27
94a	-5.7911	106a	0.7412	1.77

Warning: Σc²_i < 50 %

114 singlet∆E (eV): 5.72Osc. strength : 9.50E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.1183	102a	0.2088	4.26
91a	-5.9948	103a	0.3548	1.93
91a	-5.9948	107a	0.8094	1.29
92a	-5.8812	102a	0.2088	1.21
93a	-5.8404	104a	0.4746	13.26
93a	-5.8404	105a	0.5299	3.81
93a	-5.8404	112a	1.1859	1.27
95a	-5.4776	108a	0.8728	7.57
95a	-5.4776	109a	0.9364	2.56
95a	-5.4776	113a	1.2049	1.19

Warning: Σc²_i < 50 %

115 singlet∆E (eV): 5.72Osc. strength : 3.43E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	102a	0.2088	4.02
89a	-6.2262	107a	0.8094	1.03
90a	-6.1183	102a	0.2088	1.81
91a	-5.9948	103a	0.3548	1.24
93a	-5.8404	104a	0.4746	4.96
93a	-5.8404	105a	0.5299	4.32
93a	-5.8404	107a	0.8094	2.36
94a	-5.7911	104a	0.4746	1.44
95a	-5.4776	108a	0.8728	2.8
96a	-5.2608	109a	0.9364	1.28

Warning: Σc²_i < 50 %

116 singlet∆E (eV): 5.73Osc. strength : 2.21E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	102a	0.2088	4.95
90a	-6.1183	102a	0.2088	2.25
92a	-5.8812	104a	0.4746	1.75
92a	-5.8812	106a	0.7412	1.91
93a	-5.8404	104a	0.4746	1.83
93a	-5.8404	105a	0.5299	13.16
93a	-5.8404	111a	1.1223	1.14
93a	-5.8404	114a	1.2755	1.06
94a	-5.7911	104a	0.4746	4.43
94a	-5.7911	105a	0.5299	2.56

Warning: Σc²_i < 50 %

117 singlet∆E (eV): 5.74Osc. strength : 2.31E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.1183	102a	0.2088	1.48
91a	-5.9948	103a	0.3548	2.01
91a	-5.9948	107a	0.8094	1.22
92a	-5.8812	103a	0.3548	1.71
92a	-5.8812	104a	0.4746	11.1
92a	-5.8812	107a	0.8094	3.58
93a	-5.8404	104a	0.4746	2.53
93a	-5.8404	105a	0.5299	1.8
94a	-5.7911	106a	0.7412	3.72
95a	-5.4776	108a	0.8728	5.77

Warning: Σc²_i < 50 %

118 singlet∆E (eV): 5.75Osc. strength : 1.50E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	102a	0.2088	1.21
89a	-6.2262	103a	0.3548	2.41
89a	-6.2262	107a	0.8094	1.44
90a	-6.1183	102a	0.2088	3.99
92a	-5.8812	104a	0.4746	8.26
93a	-5.8404	103a	0.3548	1.17
93a	-5.8404	104a	0.4746	15.66
93a	-5.8404	106a	0.7412	1.15
93a	-5.8404	107a	0.8094	2.24
94a	-5.7911	104a	0.4746	3.49

Warning: Σc²_i < 50 %

119 singlet∆E (eV): 5.77Osc. strength : 1.46E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-5.8812	104a	0.4746	1.89
92a	-5.8812	105a	0.5299	6.34
92a	-5.8812	106a	0.7412	1.03
92a	-5.8812	107a	0.8094	4.74
93a	-5.8404	105a	0.5299	4.94
93a	-5.8404	106a	0.7412	5.08
94a	-5.7911	104a	0.4746	1.95
94a	-5.7911	105a	0.5299	8.92
95a	-5.4776	107a	0.8094	3.05
96a	-5.2608	107a	0.8094	1.01

Warning: Σc²_i < 50 %

120 singlet∆E (eV): 5.77Osc. strength : 1.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	102a	0.2088	3.07
90a	-6.1183	102a	0.2088	1.21
91a	-5.9948	104a	0.4746	1.26
92a	-5.8812	102a	0.2088	1.31
92a	-5.8812	104a	0.4746	1.57
92a	-5.8812	105a	0.5299	2.22
92a	-5.8812	106a	0.7412	1.81
93a	-5.8404	104a	0.4746	6.15
93a	-5.8404	106a	0.7412	1.5
93a	-5.8404	111a	1.1223	1.43

Warning: Σc²_i < 50 %

121 singlet∆E (eV): 5.78Osc. strength : 1.38E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	102a	0.2088	1.16
90a	-6.1183	102a	0.2088	1.91
90a	-6.1183	103a	0.3548	2.72
91a	-5.9948	103a	0.3548	1.47
91a	-5.9948	107a	0.8094	3.2
92a	-5.8812	104a	0.4746	2.37
92a	-5.8812	105a	0.5299	4.07
93a	-5.8404	104a	0.4746	3.23
93a	-5.8404	106a	0.7412	3.11
93a	-5.8404	109a	0.9364	2.21

Warning: Σc²_i < 50 %

122 singlet∆E (eV): 5.79Osc. strength : 6.25E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.1183	103a	0.3548	1.7
92a	-5.8812	102a	0.2088	2.69
92a	-5.8812	104a	0.4746	3.64
92a	-5.8812	105a	0.5299	7.63
92a	-5.8812	106a	0.7412	2.37
92a	-5.8812	110a	1.0569	1.38
94a	-5.7911	106a	0.7412	5.11
94a	-5.7911	107a	0.8094	2.53
95a	-5.4776	107a	0.8094	2.33
95a	-5.4776	110a	1.0569	1.14

Warning: Σc²_i < 50 %

123 singlet∆E (eV): 5.80Osc. strength : 1.58E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.5555	102a	0.2088	1.05
90a	-6.1183	103a	0.3548	4.61
91a	-5.9948	103a	0.3548	1.22
91a	-5.9948	105a	0.5299	1.54
92a	-5.8812	104a	0.4746	1.43
93a	-5.8404	107a	0.8094	1.39
93a	-5.8404	111a	1.1223	4.16
93a	-5.8404	112a	1.1859	1.8
94a	-5.7911	107a	0.8094	2.93
94a	-5.7911	109a	0.9364	1.02

Warning: Σc²_i < 50 %

124 singlet∆E (eV): 5.81Osc. strength : 4.27E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.1183	102a	0.2088	1.63
90a	-6.1183	103a	0.3548	1.21
91a	-5.9948	103a	0.3548	2.33
91a	-5.9948	107a	0.8094	5.76
91a	-5.9948	108a	0.8728	1.17
91a	-5.9948	111a	1.1223	1.23
92a	-5.8812	104a	0.4746	7.43
92a	-5.8812	105a	0.5299	13.15
92a	-5.8812	106a	0.7412	4.7
92a	-5.8812	109a	0.9364	1.05

Warning: Σc²_i < 50 %

125 singlet∆E (eV): 5.81Osc. strength : 8.34E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.1183	102a	0.2088	1.06
90a	-6.1183	103a	0.3548	5.09
92a	-5.8812	104a	0.4746	2.33
93a	-5.8404	111a	1.1223	1.19
94a	-5.7911	105a	0.5299	1.93
94a	-5.7911	106a	0.7412	3.32
95a	-5.4776	107a	0.8094	2.04
95a	-5.4776	109a	0.9364	1.67
95a	-5.4776	110a	1.0569	2.44
96a	-5.2608	111a	1.1223	1.05

Warning: Σc²_i < 50 %

126 singlet∆E (eV): 5.82Osc. strength : 4.94E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-5.9948	107a	0.8094	1.21
92a	-5.8812	104a	0.4746	6.71
93a	-5.8404	104a	0.4746	1.42
94a	-5.7911	105a	0.5299	2.7
94a	-5.7911	106a	0.7412	3.58
94a	-5.7911	111a	1.1223	1.43
95a	-5.4776	105a	0.5299	1.25
95a	-5.4776	107a	0.8094	2.15
95a	-5.4776	109a	0.9364	6.27
95a	-5.4776	110a	1.0569	3.02

Warning: Σc²_i < 50 %

127 singlet∆E (eV): 5.82Osc. strength : 1.58E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.1183	103a	0.3548	1.23
91a	-5.9948	105a	0.5299	2.28
92a	-5.8812	107a	0.8094	2.34
92a	-5.8812	111a	1.1223	1.47
93a	-5.8404	105a	0.5299	8.78
93a	-5.8404	106a	0.7412	1.88
93a	-5.8404	111a	1.1223	1.9
93a	-5.8404	112a	1.1859	1.14
94a	-5.7911	105a	0.5299	1.1
94a	-5.7911	111a	1.1223	1.56

Warning: Σc²_i < 50 %

128 singlet∆E (eV): 5.84Osc. strength : 4.31E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	102a	0.2088	1.3
89a	-6.2262	103a	0.3548	12.57
90a	-6.1183	102a	0.2088	1.37
90a	-6.1183	103a	0.3548	22.33
90a	-6.1183	107a	0.8094	1.28
91a	-5.9948	103a	0.3548	1.4
91a	-5.9948	104a	0.4746	6.13
92a	-5.8812	106a	0.7412	1.44
93a	-5.8404	111a	1.1223	1.24
94a	-5.7911	106a	0.7412	1.48

129 singlet∆E (eV): 5.84Osc. strength : 5.06E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	103a	0.3548	9.21
91a	-5.9948	104a	0.4746	9.97
93a	-5.8404	107a	0.8094	2.04
93a	-5.8404	111a	1.1223	2.53
94a	-5.7911	106a	0.7412	8.18
94a	-5.7911	107a	0.8094	2.22
94a	-5.7911	109a	0.9364	3.02
94a	-5.7911	110a	1.0569	1.02
95a	-5.4776	108a	0.8728	3.3
95a	-5.4776	109a	0.9364	6.93

Warning: Σc²_i < 50 %

130 singlet∆E (eV): 5.86Osc. strength : 3.19E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	103a	0.3548	1.7
90a	-6.1183	103a	0.3548	3.72
90a	-6.1183	104a	0.4746	1.32
91a	-5.9948	105a	0.5299	1.34
91a	-5.9948	107a	0.8094	1.59
91a	-5.9948	109a	0.9364	1.05
91a	-5.9948	111a	1.1223	6.87
91a	-5.9948	112a	1.1859	1.13
91a	-5.9948	113a	1.2049	1.36
91a	-5.9948	114a	1.2755	1.55

Warning: Σc²_i < 50 %

131 singlet∆E (eV): 5.86Osc. strength : 9.86E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	103a	0.3548	1.24
90a	-6.1183	103a	0.3548	9.92
90a	-6.1183	107a	0.8094	1.19
91a	-5.9948	104a	0.4746	14.82
91a	-5.9948	105a	0.5299	2.07
91a	-5.9948	107a	0.8094	1.02
91a	-5.9948	111a	1.1223	1
91a	-5.9948	117a	1.6119	1.07
92a	-5.8812	105a	0.5299	1.86
92a	-5.8812	107a	0.8094	2.96

Warning: Σc²_i < 50 %

132 singlet∆E (eV): 5.87Osc. strength : 1.84E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.1183	103a	0.3548	1.15
91a	-5.9948	104a	0.4746	3.32
91a	-5.9948	105a	0.5299	4.24
91a	-5.9948	111a	1.1223	5.03
91a	-5.9948	114a	1.2755	1.25
91a	-5.9948	117a	1.6119	1.84
92a	-5.8812	105a	0.5299	7.37
92a	-5.8812	107a	0.8094	3.22
92a	-5.8812	109a	0.9364	1.22
93a	-5.8404	106a	0.7412	5.77

Warning: Σc²_i < 50 %

133 singlet∆E (eV): 5.87Osc. strength : 2.90E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	103a	0.3548	10.9
89a	-6.2262	107a	0.8094	1.51
90a	-6.1183	102a	0.2088	1.56
90a	-6.1183	103a	0.3548	1.94
90a	-6.1183	104a	0.4746	2.53
90a	-6.1183	111a	1.1223	1.01
91a	-5.9948	102a	0.2088	1.38
91a	-5.9948	104a	0.4746	6.73
91a	-5.9948	106a	0.7412	1.77
93a	-5.8404	104a	0.4746	1.39

Warning: Σc²_i < 50 %

134 singlet∆E (eV): 5.87Osc. strength : 1.32E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	103a	0.3548	1.93
90a	-6.1183	102a	0.2088	1.54
90a	-6.1183	103a	0.3548	6.32
91a	-5.9948	104a	0.4746	23.73
91a	-5.9948	105a	0.5299	1.34
91a	-5.9948	107a	0.8094	5.58
91a	-5.9948	111a	1.1223	4.7
91a	-5.9948	113a	1.2049	1.72
91a	-5.9948	117a	1.6119	2.88
92a	-5.8812	105a	0.5299	1.23

135 singlet∆E (eV): 5.88Osc. strength : 2.76E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.5555	102a	0.2088	1.19
90a	-6.1183	103a	0.3548	2.15
90a	-6.1183	104a	0.4746	1.15
91a	-5.9948	104a	0.4746	3.67
91a	-5.9948	105a	0.5299	4.22
92a	-5.8812	105a	0.5299	4.39
92a	-5.8812	106a	0.7412	2.13
93a	-5.8404	105a	0.5299	7.25
93a	-5.8404	106a	0.7412	4.22
94a	-5.7911	106a	0.7412	1.22

Warning: Σc²_i < 50 %

136 singlet∆E (eV): 5.89Osc. strength : 3.43E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	103a	0.3548	5.35
90a	-6.1183	103a	0.3548	1.08
91a	-5.9948	102a	0.2088	1.25
91a	-5.9948	104a	0.4746	2.09
91a	-5.9948	105a	0.5299	1
92a	-5.8812	105a	0.5299	7.96
92a	-5.8812	106a	0.7412	8.26
92a	-5.8812	114a	1.2755	1.02
93a	-5.8404	105a	0.5299	1.32
93a	-5.8404	106a	0.7412	14.79

Warning: Σc²_i < 50 %

137 singlet∆E (eV): 5.90Osc. strength : 2.69E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	103a	0.3548	1.11
90a	-6.1183	103a	0.3548	5.15
90a	-6.1183	107a	0.8094	1.31
91a	-5.9948	104a	0.4746	1.77
92a	-5.8812	106a	0.7412	2.37
94a	-5.7911	107a	0.8094	1.84
96a	-5.2608	110a	1.0569	1.59
96a	-5.2608	114a	1.2755	14.81
98a	-4.7305	113a	1.2049	1.27
98a	-4.7305	116a	1.4438	3.45

Warning: Σc²_i < 50 %

138 singlet∆E (eV): 5.90Osc. strength : 1.17E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	103a	0.3548	1.19
89a	-6.2262	107a	0.8094	1.41
92a	-5.8812	105a	0.5299	1.49
92a	-5.8812	106a	0.7412	1.88
92a	-5.8812	107a	0.8094	1.17
93a	-5.8404	107a	0.8094	1.5
94a	-5.7911	104a	0.4746	1
94a	-5.7911	105a	0.5299	2.5
94a	-5.7911	107a	0.8094	3.63
95a	-5.4776	108a	0.8728	7.63

Warning: Σc²_i < 50 %

139 singlet∆E (eV): 5.91Osc. strength : 2.42E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	102a	0.2088	1.41
89a	-6.2262	103a	0.3548	7.62
89a	-6.2262	107a	0.8094	1.2
90a	-6.1183	103a	0.3548	1.91
90a	-6.1183	107a	0.8094	1.56
91a	-5.9948	107a	0.8094	1.36
91a	-5.9948	111a	1.1223	1.8
92a	-5.8812	105a	0.5299	4.92
92a	-5.8812	106a	0.7412	7.64
92a	-5.8812	107a	0.8094	1.45

Warning: Σc²_i < 50 %

140 singlet∆E (eV): 5.92Osc. strength : 1.03E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.5555	102a	0.2088	4.18
91a	-5.9948	102a	0.2088	1.57
91a	-5.9948	105a	0.5299	5.89
91a	-5.9948	106a	0.7412	5.9
91a	-5.9948	111a	1.1223	1.12
91a	-5.9948	117a	1.6119	1.1
92a	-5.8812	105a	0.5299	1.91
92a	-5.8812	106a	0.7412	6.53
93a	-5.8404	105a	0.5299	1.79
94a	-5.7911	107a	0.8094	2.49

Warning: Σc²_i < 50 %

141 singlet∆E (eV): 5.93Osc. strength : 2.42E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.5555	102a	0.2088	2.14
89a	-6.2262	106a	0.7412	1.7
89a	-6.2262	111a	1.1223	2.21
90a	-6.1183	117a	1.6119	1.51
91a	-5.9948	102a	0.2088	3.1
91a	-5.9948	105a	0.5299	13.79
91a	-5.9948	106a	0.7412	1.28
92a	-5.8812	106a	0.7412	3.73
92a	-5.8812	112a	1.1859	1.97
93a	-5.8404	117a	1.6119	2.57

Warning: Σc²_i < 50 %

142 singlet∆E (eV): 5.94Osc. strength : 1.14E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.1183	117a	1.6119	1.49
91a	-5.9948	105a	0.5299	1.32
92a	-5.8812	106a	0.7412	4.22
92a	-5.8812	111a	1.1223	1.42
92a	-5.8812	112a	1.1859	1.76
93a	-5.8404	106a	0.7412	2.11
95a	-5.4776	110a	1.0569	2.58
96a	-5.2608	113a	1.2049	1.81
96a	-5.2608	114a	1.2755	2
97a	-4.7422	113a	1.2049	1.45

Warning: Σc²_i < 50 %

143 singlet∆E (eV): 5.94Osc. strength : 1.33E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	102a	0.2088	1.85
92a	-5.8812	106a	0.7412	7.32
93a	-5.8404	106a	0.7412	1.55
94a	-5.7911	108a	0.8728	1.99
95a	-5.4776	106a	0.7412	1.41
95a	-5.4776	109a	0.9364	1.63
95a	-5.4776	110a	1.0569	8.06
95a	-5.4776	111a	1.1223	3.99
95a	-5.4776	113a	1.2049	3.4
96a	-5.2608	110a	1.0569	1.79

Warning: Σc²_i < 50 %

144 singlet∆E (eV): 5.95Osc. strength : 2.29E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	111a	1.1223	1.75
89a	-6.2262	112a	1.1859	2.16
89a	-6.2262	116a	1.4438	1.04
89a	-6.2262	117a	1.6119	1.54
90a	-6.1183	111a	1.1223	2.97
90a	-6.1183	112a	1.1859	4.41
90a	-6.1183	114a	1.2755	1.23
90a	-6.1183	116a	1.4438	1.76
90a	-6.1183	117a	1.6119	3.65
91a	-5.9948	105a	0.5299	3.99

Warning: Σc²_i < 50 %

145 singlet∆E (eV): 5.97Osc. strength : 3.35E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	103a	0.3548	1.24
89a	-6.2262	107a	0.8094	1.04
89a	-6.2262	117a	1.6119	3.24
90a	-6.1183	104a	0.4746	1.03
90a	-6.1183	105a	0.5299	4.96
90a	-6.1183	111a	1.1223	4.18
90a	-6.1183	112a	1.1859	6.18
90a	-6.1183	113a	1.2049	1.47
90a	-6.1183	114a	1.2755	3.42
90a	-6.1183	116a	1.4438	1.23

Warning: Σc²_i < 50 %

146 singlet∆E (eV): 5.98Osc. strength : 1.89E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	102a	0.2088	4.92
90a	-6.1183	104a	0.4746	11.87
90a	-6.1183	105a	0.5299	2.51
91a	-5.9948	102a	0.2088	1.03
91a	-5.9948	104a	0.4746	1.17
91a	-5.9948	105a	0.5299	6.67
92a	-5.8812	105a	0.5299	1.67
92a	-5.8812	106a	0.7412	3.33
92a	-5.8812	107a	0.8094	4.33
93a	-5.8404	107a	0.8094	2.04

Warning: Σc²_i < 50 %

147 singlet∆E (eV): 5.98Osc. strength : 4.40E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.1183	104a	0.4746	1.54
90a	-6.1183	105a	0.5299	1.06
91a	-5.9948	105a	0.5299	2.41
92a	-5.8812	106a	0.7412	3.71
92a	-5.8812	112a	1.1859	1.44
93a	-5.8404	107a	0.8094	1.35
94a	-5.7911	107a	0.8094	1.68
94a	-5.7911	108a	0.8728	1.48
95a	-5.4776	108a	0.8728	1.47
95a	-5.4776	109a	0.9364	1.4

Warning: Σc²_i < 50 %

148 singlet∆E (eV): 5.99Osc. strength : 6.24E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.5555	102a	0.2088	1.86
89a	-6.2262	102a	0.2088	3.31
89a	-6.2262	103a	0.3548	1.43
90a	-6.1183	104a	0.4746	11.41
92a	-5.8812	105a	0.5299	1.03
92a	-5.8812	107a	0.8094	8.59
93a	-5.8404	109a	0.9364	2.01
94a	-5.7911	107a	0.8094	3.03
94a	-5.7911	111a	1.1223	1.48
95a	-5.4776	112a	1.1859	1.86

Warning: Σc²_i < 50 %

149 singlet∆E (eV): 6.00Osc. strength : 5.64E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	103a	0.3548	1.12
89a	-6.2262	105a	0.5299	1.56
89a	-6.2262	111a	1.1223	1.59
89a	-6.2262	112a	1.1859	1.34
90a	-6.1183	105a	0.5299	2.91
90a	-6.1183	113a	1.2049	1.12
90a	-6.1183	117a	1.6119	2.61
93a	-5.8404	106a	0.7412	5.57
93a	-5.8404	108a	0.8728	2.9
93a	-5.8404	109a	0.9364	1.08

Warning: Σc²_i < 50 %

150 singlet∆E (eV): 6.00Osc. strength : 1.80E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	102a	0.2088	5
89a	-6.2262	104a	0.4746	1.1
89a	-6.2262	117a	1.6119	1.15
90a	-6.1183	104a	0.4746	11.54
90a	-6.1183	105a	0.5299	3.69
90a	-6.1183	111a	1.1223	1.54
90a	-6.1183	112a	1.1859	1.8
92a	-5.8812	106a	0.7412	1.1
93a	-5.8404	107a	0.8094	2.87
93a	-5.8404	109a	0.9364	1.78

Warning: Σc²_i < 50 %

151 singlet∆E (eV): 6.00Osc. strength : 3.64E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	102a	0.2088	1.9
90a	-6.1183	104a	0.4746	2.97
90a	-6.1183	106a	0.7412	2.08
91a	-5.9948	105a	0.5299	1.82
91a	-5.9948	106a	0.7412	1.15
91a	-5.9948	111a	1.1223	1.22
92a	-5.8812	106a	0.7412	2.07
92a	-5.8812	112a	1.1859	2.23
93a	-5.8404	106a	0.7412	2.59
94a	-5.7911	106a	0.7412	1.02

Warning: Σc²_i < 50 %

152 singlet∆E (eV): 6.02Osc. strength : 1.41E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	104a	0.4746	2.88
89a	-6.2262	107a	0.8094	1.8
90a	-6.1183	104a	0.4746	2.24
90a	-6.1183	105a	0.5299	1.39
90a	-6.1183	111a	1.1223	1.45
91a	-5.9948	105a	0.5299	3.87
91a	-5.9948	106a	0.7412	4.92
92a	-5.8812	106a	0.7412	1.13
92a	-5.8812	107a	0.8094	3.68
92a	-5.8812	109a	0.9364	1.69

Warning: Σc²_i < 50 %

153 singlet∆E (eV): 6.03Osc. strength : 1.21E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.5555	102a	0.2088	1.54
89a	-6.2262	104a	0.4746	4.69
91a	-5.9948	105a	0.5299	2.21
91a	-5.9948	106a	0.7412	9.2
91a	-5.9948	110a	1.0569	1.07
93a	-5.8404	106a	0.7412	1.53
95a	-5.4776	113a	1.2049	1.41
96a	-5.2608	116a	1.4438	3.04
98a	-4.7305	114a	1.2755	2.14
98a	-4.7305	116a	1.4438	3.04

Warning: Σc²_i < 50 %

154 singlet∆E (eV): 6.04Osc. strength : 5.28E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.5555	102a	0.2088	3.19
89a	-6.2262	103a	0.3548	3.11
89a	-6.2262	104a	0.4746	1.19
89a	-6.2262	105a	0.5299	1.17
89a	-6.2262	107a	0.8094	2.51
90a	-6.1183	104a	0.4746	2.18
90a	-6.1183	111a	1.1223	1.17
91a	-5.9948	105a	0.5299	4.36
91a	-5.9948	106a	0.7412	5.53
91a	-5.9948	110a	1.0569	1.2

Warning: Σc²_i < 50 %

155 singlet∆E (eV): 6.05Osc. strength : 1.87E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.5555	102a	0.2088	1.23
89a	-6.2262	104a	0.4746	12.96
89a	-6.2262	107a	0.8094	1.93
90a	-6.1183	102a	0.2088	2.92
90a	-6.1183	105a	0.5299	4.52
90a	-6.1183	109a	0.9364	1.69
92a	-5.8812	107a	0.8094	5.87
93a	-5.8404	108a	0.8728	1.8
94a	-5.7911	110a	1.0569	3.06
94a	-5.7911	111a	1.1223	2.58

Warning: Σc²_i < 50 %

156 singlet∆E (eV): 6.05Osc. strength : 2.26E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.5555	102a	0.2088	1.53
89a	-6.2262	104a	0.4746	7.33
89a	-6.2262	107a	0.8094	1.28
91a	-5.9948	105a	0.5299	1.63
91a	-5.9948	106a	0.7412	2.22
92a	-5.8812	107a	0.8094	1.78
94a	-5.7911	106a	0.7412	1.61
94a	-5.7911	107a	0.8094	2.73
94a	-5.7911	109a	0.9364	8.11
95a	-5.4776	110a	1.0569	1.55

Warning: Σc²_i < 50 %

157 singlet∆E (eV): 6.06Osc. strength : 1.90E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	105a	0.5299	3.03
90a	-6.1183	106a	0.7412	2.33
91a	-5.9948	106a	0.7412	13.06
91a	-5.9948	113a	1.2049	1.06
92a	-5.8812	106a	0.7412	2.96
92a	-5.8812	108a	0.8728	1.11
93a	-5.8404	106a	0.7412	1.74
93a	-5.8404	108a	0.8728	1.04
94a	-5.7911	108a	0.8728	8.85
95a	-5.4776	112a	1.1859	1.94

Warning: Σc²_i < 50 %

158 singlet∆E (eV): 6.07Osc. strength : 3.41E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	104a	0.4746	6.58
90a	-6.1183	105a	0.5299	1.39
91a	-5.9948	106a	0.7412	4.26
91a	-5.9948	107a	0.8094	1.28
94a	-5.7911	111a	1.1223	1.08
95a	-5.4776	109a	0.9364	1.09
95a	-5.4776	114a	1.2755	10.4
95a	-5.4776	116a	1.4438	1.42
96a	-5.2608	115a	1.3853	5.16
96a	-5.2608	116a	1.4438	23.11

159 singlet∆E (eV): 6.08Osc. strength : 2.96E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.5555	102a	0.2088	2.53
89a	-6.2262	104a	0.4746	1.24
90a	-6.1183	104a	0.4746	1.08
90a	-6.1183	105a	0.5299	3.3
90a	-6.1183	110a	1.0569	1.08
90a	-6.1183	111a	1.1223	1.43
91a	-5.9948	105a	0.5299	2.82
93a	-5.8404	108a	0.8728	6.02
94a	-5.7911	106a	0.7412	4.31
94a	-5.7911	107a	0.8094	10.27

Warning: Σc²_i < 50 %

160 singlet∆E (eV): 6.09Osc. strength : 6.91E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.5555	102a	0.2088	7.82
88a	-6.5555	103a	0.3548	1.24
88a	-6.5555	104a	0.4746	1.11
88a	-6.5555	105a	0.5299	1.06
89a	-6.2262	107a	0.8094	1.1
91a	-5.9948	105a	0.5299	1.94
91a	-5.9948	106a	0.7412	2.31
91a	-5.9948	107a	0.8094	1.35
92a	-5.8812	106a	0.7412	1.27
93a	-5.8404	107a	0.8094	1.28

Warning: Σc²_i < 50 %

161 singlet∆E (eV): 6.10Osc. strength : 1.21E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.5555	102a	0.2088	11.06
88a	-6.5555	105a	0.5299	1.07
89a	-6.2262	104a	0.4746	16.04
90a	-6.1183	105a	0.5299	3.28
91a	-5.9948	106a	0.7412	3.72
93a	-5.8404	106a	0.7412	1.09
94a	-5.7911	108a	0.8728	3.92
94a	-5.7911	109a	0.9364	6.01
94a	-5.7911	110a	1.0569	1.58
94a	-5.7911	113a	1.2049	1.11

Warning: Σc²_i < 50 %

162 singlet∆E (eV): 6.10Osc. strength : 3.71E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.5555	102a	0.2088	19.86
89a	-6.2262	104a	0.4746	4.81
89a	-6.2262	105a	0.5299	2.22
89a	-6.2262	107a	0.8094	1.53
90a	-6.1183	105a	0.5299	18.6
90a	-6.1183	106a	0.7412	1.36
90a	-6.1183	110a	1.0569	2.18
91a	-5.9948	106a	0.7412	3.42
93a	-5.8404	105a	0.5299	1.17
93a	-5.8404	106a	0.7412	1.33

163 singlet∆E (eV): 6.11Osc. strength : 8.51E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-5.8812	107a	0.8094	1.17
94a	-5.7911	107a	0.8094	1.8
94a	-5.7911	108a	0.8728	4.05
94a	-5.7911	109a	0.9364	1.01
94a	-5.7911	110a	1.0569	2.89
94a	-5.7911	114a	1.2755	1.55
95a	-5.4776	116a	1.4438	2.61
96a	-5.2608	112a	1.1859	1.1
96a	-5.2608	115a	1.3853	23.57
96a	-5.2608	116a	1.4438	8.47

Warning: Σc²_i < 50 %

164 singlet∆E (eV): 6.12Osc. strength : 1.35E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	104a	0.4746	3.02
90a	-6.1183	105a	0.5299	2.77
92a	-5.8812	108a	0.8728	1.03
94a	-5.7911	108a	0.8728	3.3
94a	-5.7911	111a	1.1223	3.51
95a	-5.4776	113a	1.2049	1.1
95a	-5.4776	116a	1.4438	1.91
96a	-5.2608	114a	1.2755	1.36
96a	-5.2608	115a	1.3853	5.93
96a	-5.2608	116a	1.4438	4.3

Warning: Σc²_i < 50 %

165 singlet∆E (eV): 6.14Osc. strength : 2.88E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.5555	102a	0.2088	5.48
88a	-6.5555	103a	0.3548	1.8
88a	-6.5555	105a	0.5299	1.3
89a	-6.2262	104a	0.4746	1.58
89a	-6.2262	105a	0.5299	7.16
90a	-6.1183	104a	0.4746	2.98
90a	-6.1183	105a	0.5299	4.23
90a	-6.1183	107a	0.8094	2.34
92a	-5.8812	107a	0.8094	1.34
92a	-5.8812	110a	1.0569	3.71

Warning: Σc²_i < 50 %

166 singlet∆E (eV): 6.14Osc. strength : 3.58E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.5555	102a	0.2088	2.44
89a	-6.2262	104a	0.4746	2.37
89a	-6.2262	105a	0.5299	2.01
90a	-6.1183	105a	0.5299	3.15
90a	-6.1183	107a	0.8094	1.32
91a	-5.9948	106a	0.7412	1.91
92a	-5.8812	108a	0.8728	3.23
92a	-5.8812	110a	1.0569	2.78
93a	-5.8404	107a	0.8094	5.06
93a	-5.8404	108a	0.8728	10.01

Warning: Σc²_i < 50 %

167 singlet∆E (eV): 6.14Osc. strength : 7.27E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	104a	0.4746	1.82
89a	-6.2262	105a	0.5299	1.96
92a	-5.8812	108a	0.8728	2.18
92a	-5.8812	110a	1.0569	1.44
93a	-5.8404	110a	1.0569	1.88
96a	-5.2608	115a	1.3853	1.36
96a	-5.2608	116a	1.4438	2.43
97a	-4.7422	116a	1.4438	1.05
97a	-4.7422	118a	1.6687	1.76
97a	-4.7422	120a	1.8417	1.03

Warning: Σc²_i < 50 %

168 singlet∆E (eV): 6.15Osc. strength : 2.02E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	105a	0.5299	13.45
90a	-6.1183	104a	0.4746	5.86
90a	-6.1183	106a	0.7412	4.24
90a	-6.1183	108a	0.8728	2.96
91a	-5.9948	107a	0.8094	1.27
92a	-5.8812	107a	0.8094	1.24
92a	-5.8812	108a	0.8728	3.2
92a	-5.8812	111a	1.1223	1.8
93a	-5.8404	106a	0.7412	2.83
93a	-5.8404	107a	0.8094	2.31

Warning: Σc²_i < 50 %

169 singlet∆E (eV): 6.16Osc. strength : 3.24E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.5555	103a	0.3548	2.8
88a	-6.5555	105a	0.5299	2.85
89a	-6.2262	104a	0.4746	1.11
90a	-6.1183	105a	0.5299	10
90a	-6.1183	106a	0.7412	2.72
90a	-6.1183	112a	1.1859	1.61
92a	-5.8812	108a	0.8728	2.09
92a	-5.8812	109a	0.9364	1.35
92a	-5.8812	111a	1.1223	1.53
93a	-5.8404	107a	0.8094	1.73

Warning: Σc²_i < 50 %

170 singlet∆E (eV): 6.16Osc. strength : 2.07E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	104a	0.4746	1.42
90a	-6.1183	104a	0.4746	1.01
93a	-5.8404	109a	0.9364	2
94a	-5.7911	111a	1.1223	1.99
95a	-5.4776	115a	1.3853	1.37
96a	-5.2608	117a	1.6119	2.16
98a	-4.7305	117a	1.6119	1.01
98a	-4.7305	118a	1.6687	5.98
98a	-4.7305	119a	1.7421	9.36
98a	-4.7305	120a	1.8417	3.1

Warning: Σc²_i < 50 %

171 singlet∆E (eV): 6.17Osc. strength : 2.82E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.1183	105a	0.5299	2
90a	-6.1183	106a	0.7412	2.44
90a	-6.1183	112a	1.1859	1.07
91a	-5.9948	106a	0.7412	1.1
92a	-5.8812	106a	0.7412	1.07
92a	-5.8812	107a	0.8094	2.63
92a	-5.8812	108a	0.8728	10.43
92a	-5.8812	109a	0.9364	11.25
93a	-5.8404	109a	0.9364	3.54
94a	-5.7911	111a	1.1223	5.17

Warning: Σc²_i < 50 %

172 singlet∆E (eV): 6.18Osc. strength : 3.34E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.5555	103a	0.3548	1.71
92a	-5.8812	107a	0.8094	1.44
92a	-5.8812	108a	0.8728	10.21
92a	-5.8812	109a	0.9364	1.29
93a	-5.8404	107a	0.8094	2.58
93a	-5.8404	109a	0.9364	1.28
94a	-5.7911	110a	1.0569	1.07
94a	-5.7911	111a	1.1223	2.84
95a	-5.4776	113a	1.2049	2.55
95a	-5.4776	115a	1.3853	2.52

Warning: Σc²_i < 50 %

173 singlet∆E (eV): 6.19Osc. strength : 1.82E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.5555	103a	0.3548	2.57
88a	-6.5555	105a	0.5299	1.25
89a	-6.2262	112a	1.1859	1.08
92a	-5.8812	105a	0.5299	2.34
92a	-5.8812	106a	0.7412	1.33
92a	-5.8812	107a	0.8094	4.11
92a	-5.8812	109a	0.9364	5.47
92a	-5.8812	110a	1.0569	16.91
93a	-5.8404	108a	0.8728	1.81
93a	-5.8404	109a	0.9364	1.61

Warning: Σc²_i < 50 %

174 singlet∆E (eV): 6.19Osc. strength : 2.44E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.0434	101a	0.0431	3.58
88a	-6.5555	103a	0.3548	10.52
89a	-6.2262	105a	0.5299	1.9
90a	-6.1183	105a	0.5299	1.61
90a	-6.1183	106a	0.7412	10.03
90a	-6.1183	107a	0.8094	1.44
91a	-5.9948	106a	0.7412	1.73
91a	-5.9948	107a	0.8094	1.2
91a	-5.9948	108a	0.8728	1.96
91a	-5.9948	111a	1.1223	1.26

Warning: Σc²_i < 50 %

175 singlet∆E (eV): 6.20Osc. strength : 1.00E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.5555	103a	0.3548	1.82
89a	-6.2262	105a	0.5299	22.47
89a	-6.2262	106a	0.7412	3.07
89a	-6.2262	110a	1.0569	2.84
89a	-6.2262	112a	1.1859	1.89
90a	-6.1183	106a	0.7412	2.91
90a	-6.1183	113a	1.2049	1.57
90a	-6.1183	117a	1.6119	1.25
91a	-5.9948	110a	1.0569	1.03
92a	-5.8812	109a	0.9364	1.08

Warning: Σc²_i < 50 %

176 singlet∆E (eV): 6.21Osc. strength : 2.71E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	106a	0.7412	4.42
91a	-5.9948	107a	0.8094	1.51
92a	-5.8812	105a	0.5299	1.77
92a	-5.8812	107a	0.8094	1.18
92a	-5.8812	108a	0.8728	16.46
92a	-5.8812	109a	0.9364	10.9
92a	-5.8812	110a	1.0569	3.8
92a	-5.8812	111a	1.1223	3.34
93a	-5.8404	110a	1.0569	9.37
94a	-5.7911	109a	0.9364	1.58

177 singlet∆E (eV): 6.21Osc. strength : 6.88E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.0434	101a	0.0431	1.72
88a	-6.5555	103a	0.3548	6.75
88a	-6.5555	105a	0.5299	1.21
90a	-6.1183	106a	0.7412	10.86
91a	-5.9948	110a	1.0569	1.68
92a	-5.8812	108a	0.8728	3.84
93a	-5.8404	107a	0.8094	2.03
93a	-5.8404	108a	0.8728	2.38
93a	-5.8404	110a	1.0569	2.72
94a	-5.7911	111a	1.1223	5.81

Warning: Σc²_i < 50 %

178 singlet∆E (eV): 6.23Osc. strength : 1.01E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.0434	101a	0.0431	4.71
88a	-6.5555	102a	0.2088	1.6
88a	-6.5555	103a	0.3548	13.69
88a	-6.5555	105a	0.5299	1.7
89a	-6.2262	105a	0.5299	2.15
90a	-6.1183	105a	0.5299	1.1
90a	-6.1183	106a	0.7412	4.2
91a	-5.9948	108a	0.8728	2.84
92a	-5.8812	110a	1.0569	1.11
92a	-5.8812	111a	1.1223	1.25

Warning: Σc²_i < 50 %

179 singlet∆E (eV): 6.23Osc. strength : 3.58E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.0434	101a	0.0431	3.99
88a	-6.5555	103a	0.3548	11.93
89a	-6.2262	105a	0.5299	1.28
90a	-6.1183	106a	0.7412	3.67
92a	-5.8812	110a	1.0569	1.04
93a	-5.8404	109a	0.9364	1.25
94a	-5.7911	111a	1.1223	2.41
94a	-5.7911	113a	1.2049	2.21
95a	-5.4776	115a	1.3853	1.29
96a	-5.2608	118a	1.6687	1.84

Warning: Σc²_i < 50 %

180 singlet∆E (eV): 6.24Osc. strength : 3.62E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.1183	106a	0.7412	9.59
93a	-5.8404	108a	0.8728	3.99
93a	-5.8404	110a	1.0569	1.91
93a	-5.8404	113a	1.2049	1.35
94a	-5.7911	110a	1.0569	6.14
94a	-5.7911	113a	1.2049	5.3
94a	-5.7911	114a	1.2755	4.12
95a	-5.4776	112a	1.1859	1.47
95a	-5.4776	113a	1.2049	1.38
95a	-5.4776	115a	1.3853	7.37

Warning: Σc²_i < 50 %

181 singlet∆E (eV): 6.24Osc. strength : 6.42E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	105a	0.5299	2.09
89a	-6.2262	106a	0.7412	1.9
89a	-6.2262	111a	1.1223	1.15
90a	-6.1183	105a	0.5299	1.02
90a	-6.1183	106a	0.7412	1.06
91a	-5.9948	107a	0.8094	4.97
91a	-5.9948	108a	0.8728	6.84
91a	-5.9948	111a	1.1223	1.8
92a	-5.8812	108a	0.8728	5.08
92a	-5.8812	110a	1.0569	4.91

Warning: Σc²_i < 50 %

182 singlet∆E (eV): 6.25Osc. strength : 1.45E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.5555	103a	0.3548	1.79
89a	-6.2262	106a	0.7412	3.98
91a	-5.9948	107a	0.8094	5.44
91a	-5.9948	108a	0.8728	3.3
91a	-5.9948	109a	0.9364	1.85
92a	-5.8812	110a	1.0569	2.01
93a	-5.8404	109a	0.9364	2.33
93a	-5.8404	111a	1.1223	1.98
93a	-5.8404	113a	1.2049	1.29
94a	-5.7911	110a	1.0569	2.28

Warning: Σc²_i < 50 %

183 singlet∆E (eV): 6.26Osc. strength : 2.26E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	105a	0.5299	3.45
91a	-5.9948	107a	0.8094	1.68
92a	-5.8812	112a	1.1859	3.06
93a	-5.8404	107a	0.8094	1.02
93a	-5.8404	109a	0.9364	1.82
93a	-5.8404	110a	1.0569	13.01
93a	-5.8404	113a	1.2049	1.38
94a	-5.7911	109a	0.9364	2.98
94a	-5.7911	110a	1.0569	8.86
94a	-5.7911	112a	1.1859	5.27

Warning: Σc²_i < 50 %

184 singlet∆E (eV): 6.26Osc. strength : 4.65E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	105a	0.5299	2.14
89a	-6.2262	111a	1.1223	1.88
90a	-6.1183	105a	0.5299	1.18
90a	-6.1183	111a	1.1223	2.13
91a	-5.9948	107a	0.8094	8.24
91a	-5.9948	108a	0.8728	10.38
91a	-5.9948	109a	0.9364	5.09
91a	-5.9948	111a	1.1223	3.44
92a	-5.8812	111a	1.1223	2.75
93a	-5.8404	108a	0.8728	1.09

Warning: Σc²_i < 50 %

185 singlet∆E (eV): 6.26Osc. strength : 1.79E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	106a	0.7412	1.94
91a	-5.9948	108a	0.8728	1.43
92a	-5.8812	109a	0.9364	1
92a	-5.8812	112a	1.1859	2.58
94a	-5.7911	111a	1.1223	1.14
94a	-5.7911	112a	1.1859	1.88
94a	-5.7911	113a	1.2049	3.61
95a	-5.4776	116a	1.4438	3.54
96a	-5.2608	116a	1.4438	1.38
96a	-5.2608	118a	1.6687	3.37

Warning: Σc²_i < 50 %

186 singlet∆E (eV): 6.27Osc. strength : 2.84E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	106a	0.7412	2.61
90a	-6.1183	106a	0.7412	4.9
90a	-6.1183	109a	0.9364	1.08
91a	-5.9948	107a	0.8094	3.36
91a	-5.9948	108a	0.8728	2.21
91a	-5.9948	109a	0.9364	1.66
92a	-5.8812	108a	0.8728	2.48
92a	-5.8812	110a	1.0569	1.1
92a	-5.8812	112a	1.1859	1.04
93a	-5.8404	109a	0.9364	1.08

Warning: Σc²_i < 50 %

187 singlet∆E (eV): 6.28Osc. strength : 4.28E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	106a	0.7412	2.19
95a	-5.4776	115a	1.3853	2.3
95a	-5.4776	116a	1.4438	1.03
97a	-4.7422	118a	1.6687	1.02
97a	-4.7422	119a	1.7421	7.23
97a	-4.7422	120a	1.8417	1.89
97a	-4.7422	122a	2.0745	39.59
97a	-4.7422	123a	2.2372	5.45
97a	-4.7422	125a	2.3641	6.34
97a	-4.7422	127a	2.6112	5.2

188 singlet∆E (eV): 6.28Osc. strength : 3.54E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	106a	0.7412	11.92
90a	-6.1183	108a	0.8728	1.32
91a	-5.9948	111a	1.1223	3.43
92a	-5.8812	108a	0.8728	2.62
92a	-5.8812	109a	0.9364	6.6
92a	-5.8812	111a	1.1223	4.36
92a	-5.8812	112a	1.1859	1.48
93a	-5.8404	109a	0.9364	1.01
93a	-5.8404	110a	1.0569	2.27
93a	-5.8404	111a	1.1223	1.33

Warning: Σc²_i < 50 %

189 singlet∆E (eV): 6.30Osc. strength : 3.19E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	105a	0.5299	1.06
89a	-6.2262	106a	0.7412	2.53
89a	-6.2262	108a	0.8728	1.16
89a	-6.2262	111a	1.1223	2.62
90a	-6.1183	109a	0.9364	2.7
92a	-5.8812	109a	0.9364	2.85
93a	-5.8404	109a	0.9364	1.8
93a	-5.8404	111a	1.1223	9.86
93a	-5.8404	112a	1.1859	1.45
94a	-5.7911	108a	0.8728	2.05

Warning: Σc²_i < 50 %

190 singlet∆E (eV): 6.30Osc. strength : 5.85E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.5555	105a	0.5299	1.33
89a	-6.2262	106a	0.7412	2.41
90a	-6.1183	107a	0.8094	1.32
91a	-5.9948	111a	1.1223	1.84
91a	-5.9948	112a	1.1859	1.06
92a	-5.8812	106a	0.7412	1.91
92a	-5.8812	107a	0.8094	2.25
92a	-5.8812	109a	0.9364	1.7
92a	-5.8812	110a	1.0569	2.89
92a	-5.8812	112a	1.1859	21.27

Warning: Σc²_i < 50 %

191 singlet∆E (eV): 6.31Osc. strength : 9.09E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	106a	0.7412	8.52
91a	-5.9948	107a	0.8094	1.19
91a	-5.9948	109a	0.9364	3.09
91a	-5.9948	110a	1.0569	2.31
92a	-5.8812	109a	0.9364	2.61
92a	-5.8812	111a	1.1223	1.43
93a	-5.8404	112a	1.1859	1.81
93a	-5.8404	113a	1.2049	1.47
93a	-5.8404	114a	1.2755	1.07
94a	-5.7911	110a	1.0569	1.78

Warning: Σc²_i < 50 %

192 singlet∆E (eV): 6.32Osc. strength : 7.07E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.1183	109a	0.9364	1.32
91a	-5.9948	105a	0.5299	1.5
91a	-5.9948	108a	0.8728	6.26
91a	-5.9948	109a	0.9364	24.65
91a	-5.9948	110a	1.0569	9.26
91a	-5.9948	111a	1.1223	3.16
91a	-5.9948	113a	1.2049	3.25
92a	-5.8812	111a	1.1223	1.88
93a	-5.8404	111a	1.1223	3.2
93a	-5.8404	112a	1.1859	3.89

193 singlet∆E (eV): 6.33Osc. strength : 1.79E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.5555	104a	0.4746	4
89a	-6.2262	106a	0.7412	4.62
89a	-6.2262	108a	0.8728	1.67
89a	-6.2262	109a	0.9364	3.9
90a	-6.1183	107a	0.8094	1.39
90a	-6.1183	108a	0.8728	2.85
90a	-6.1183	109a	0.9364	3.81
91a	-5.9948	110a	1.0569	7.23
92a	-5.8812	108a	0.8728	1.84
92a	-5.8812	111a	1.1223	1.57

Warning: Σc²_i < 50 %

194 singlet∆E (eV): 6.33Osc. strength : 5.49E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	106a	0.7412	1.69
91a	-5.9948	107a	0.8094	2.08
91a	-5.9948	109a	0.9364	2.07
91a	-5.9948	110a	1.0569	3.04
92a	-5.8812	111a	1.1223	2.21
92a	-5.8812	112a	1.1859	2.61
93a	-5.8404	111a	1.1223	1.08
94a	-5.7911	112a	1.1859	1.36
94a	-5.7911	114a	1.2755	1.48
95a	-5.4776	115a	1.3853	1.46

Warning: Σc²_i < 50 %

195 singlet∆E (eV): 6.34Osc. strength : 8.11E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.5555	105a	0.5299	2.44
89a	-6.2262	106a	0.7412	2.84
89a	-6.2262	107a	0.8094	1.43
89a	-6.2262	108a	0.8728	1.17
89a	-6.2262	112a	1.1859	1.11
90a	-6.1183	109a	0.9364	2.44
91a	-5.9948	107a	0.8094	1.32
91a	-5.9948	109a	0.9364	5.39
91a	-5.9948	111a	1.1223	5.82
91a	-5.9948	113a	1.2049	2.61

Warning: Σc²_i < 50 %

196 singlet∆E (eV): 6.35Osc. strength : 2.67E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	106a	0.7412	1.01
90a	-6.1183	106a	0.7412	1.82
90a	-6.1183	108a	0.8728	1.96
91a	-5.9948	109a	0.9364	1.64
92a	-5.8812	112a	1.1859	3.4
92a	-5.8812	113a	1.2049	1.14
93a	-5.8404	112a	1.1859	6.71
94a	-5.7911	108a	0.8728	1.73
94a	-5.7911	110a	1.0569	1.06
94a	-5.7911	112a	1.1859	9.42

Warning: Σc²_i < 50 %

197 singlet∆E (eV): 6.36Osc. strength : 2.13E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2262	106a	0.7412	1.44
90a	-6.1183	109a	0.9364	7.26
91a	-5.9948	108a	0.8728	2.9
91a	-5.9948	110a	1.0569	1.91
91a	-5.9948	111a	1.1223	1.37
91a	-5.9948	112a	1.1859	1.32
91a	-5.9948	114a	1.2755	1.28
92a	-5.8812	111a	1.1223	2.74
92a	-5.8812	113a	1.2049	9.5
93a	-5.8404	113a	1.2049	3.66

Warning: Σc²_i < 50 %

198 singlet∆E (eV): 6.37Osc. strength : 3.10E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.1183	107a	0.8094	2.64
91a	-5.9948	108a	0.8728	4.49
91a	-5.9948	111a	1.1223	3.65
91a	-5.9948	113a	1.2049	1.68
92a	-5.8812	111a	1.1223	4.08
92a	-5.8812	113a	1.2049	7.06
92a	-5.8812	114a	1.2755	2.82
93a	-5.8404	111a	1.1223	1.96
93a	-5.8404	113a	1.2049	2.63
93a	-5.8404	114a	1.2755	1.36

Warning: Σc²_i < 50 %

199 singlet∆E (eV): 6.38Osc. strength : 1.64E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.5555	104a	0.4746	8.08
90a	-6.1183	107a	0.8094	4.12
90a	-6.1183	109a	0.9364	5.05
90a	-6.1183	110a	1.0569	1.44
91a	-5.9948	108a	0.8728	1.24
91a	-5.9948	109a	0.9364	1.22
92a	-5.8812	111a	1.1223	8.46
92a	-5.8812	113a	1.2049	7.53
93a	-5.8404	108a	0.8728	1.92
93a	-5.8404	111a	1.1223	2.75

Warning: Σc²_i < 50 %

200 singlet∆E (eV): 6.39Osc. strength : 3.99E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.5555	104a	0.4746	3.59
90a	-6.1183	109a	0.9364	1.08
91a	-5.9948	108a	0.8728	2.16
91a	-5.9948	111a	1.1223	2.58
92a	-5.8812	111a	1.1223	1.58
92a	-5.8812	113a	1.2049	3.63
94a	-5.7911	113a	1.2049	3.79
94a	-5.7911	114a	1.2755	4.74
94a	-5.7911	115a	1.3853	3.08
95a	-5.4776	116a	1.4438	1.25

Warning: Σc²_i < 50 %

Final results


Total Energy	-1951.42988904	Eh
Final Single Point Energy	-1951.35677366
CPCM Dielectric	-0.85836391	Eh
Nuclear Repulsion	2547.72940275	Eh

Report data

This HTML file

Title:	/Principal_dataset/3c 3c-f-anion_dmso__TDDFT
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328853
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C15H9FN6O2S2
Calculation type:	Single point
Method:	TDDFT ( PBE0 )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

TDHF / TDDFT

Dominant contributions

SINGLET

Final results