/Principal_dataset/3k 3k-f-anion_methanol_

JOB |

Atomic coordinates [Å]

32
/Principal_dataset/3k 3k-f-anion_methanol__TDDFT
S	3.879343	-2.223116	-4.112750
S	-5.694688	0.562561	-0.559047
H	-0.071506	0.380962	4.436065
N	0.184347	-3.732600	-1.211625
N	-0.883137	1.531324	-0.005097
O	1.615126	0.810398	-0.980047
O	-2.339433	-2.999906	-0.043188
C	-0.075429	-1.309955	0.288657
C	1.775844	0.066751	3.210597
C	1.833232	-0.431530	1.872309
C	0.467627	0.083726	3.550142
C	0.554524	-0.676314	1.488846
O	-0.285659	-0.371099	2.516093
C	-1.473509	-0.801320	-0.004367
C	-2.538676	-1.733843	-0.116813
C	-1.821209	0.542099	-0.118659
N	-3.811509	-1.296822	-0.300694
N	-3.086945	0.958052	-0.299045
C	-4.043040	0.018885	-0.368205
N	1.845429	-2.897321	-2.548778
C	2.667090	-1.892914	-2.893979
C	0.974309	-2.662719	-1.554818
N	2.602051	-0.664609	-2.372711
C	0.879092	-1.443202	-0.882950
C	1.693392	-0.396591	-1.397094
H	0.198170	-4.471486	-1.898103
H	-0.735334	-3.530972	-0.810013
H	0.074492	1.286820	-0.292178
H	-1.210222	2.431187	-0.323502
H	-0.258081	-2.338346	0.622883
H	2.602080	0.378871	3.832219
H	2.714061	-0.574062	1.266763

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	C21	1.750427
S2	C19	1.749270
H3	C11	1.078830
N4	H26	1.008660
N4	C22	1.373487
N4	H27	1.023601
N5	H28	1.029199
N5	C16	1.368006
N5	H29	1.009019
O6	C25	1.279405
O7	C15	1.283758
C8	C14	1.516311
C8	H30	1.096657
C8	C24	1.517079
C8	C12	1.496260
C9	C10	1.429193
C9	H31	1.080046
C9	C11	1.351670
C10	H32	1.078360
C10	C12	1.357224
C11	O13	1.357779
C12	O13	1.361727
C14	C15	1.420149
C14	C16	1.392384
C15	N17	1.358272
C16	N18	1.344486
N17	C19	1.337628
N18	C19	1.341989
N20	C21	1.342805
N20	C22	1.342328
C21	N23	1.335920
C22	C24	1.395598
N23	C25	1.359898
C24	C25	1.422260

Solvation input


CPCM Dielectric	-0.89638429Eh
Parameters:
Epsilon	32.6130
Refrac	1.3288
Epsilon function type	CPCM
Radii (Å):
S	2.4900
H	1.2000
N	1.8900
O	1.5200
C	1.8500

Total SCF energy

	Value	Units
Total Energy	-1850.07763124	Eh
Nuclear Repulsion	2289.18503843	Eh
Electronic Energy	-4139.26266967	Eh
One Electron Energy	-7181.90733144	Eh
Two Electron Energy	3042.64466177	Eh
Potential Energy	-3693.17773575	Eh
Kinetic Energy	1843.10010451	Eh
Virial Ratio	2.00378576

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-4

Dipole moment

	NUC	ELEC	TOTAL
x	5.30925	-2.33632	2.97293
y	0.49268	-0.01946	0.47321
z	10.21668	-3.10904	7.10764
μ [Debye]			19.61978

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	-67.990064	0.00	0	0.0000
1	singlet	-67.843411	3.99	32187	310.692	2.29E-02	-4.17E-01	1.54E-01	1.92E-01	4.84E-01
2	singlet	-67.838232	4.13	33323	300.095	8.87E-02	-2.77E-01	1.35E-01	-8.84E-01	9.36E-01
3	singlet	-67.835427	4.21	33939	294.650	2.20E-02	-1.31E-01	-4.37E-01	7.37E-02	4.62E-01
4	singlet	-67.835379	4.21	33949	294.559	6.19E-02	2.89E-01	7.17E-01	4.63E-02	7.75E-01
5	singlet	-67.833091	4.27	34451	290.267	1.25E-02	2.98E-01	-1.39E-01	-1.06E-01	3.46E-01
6	singlet	-67.832816	4.28	34512	289.759	1.05E-02	2.82E-01	-9.75E-02	-1.04E-01	3.16E-01
7	singlet	-67.831272	4.32	34851	286.942	5.56E-01	2.04	-7.36E-01	-7.19E-01	2.29
8	singlet	-67.827511	4.42	35676	280.303	4.14E-02	5.57E-01	-4.82E-02	-2.63E-01	6.18E-01
9	singlet	-67.825726	4.47	36068	277.258	1.77E-01	-1.08	3.10E-01	5.87E-01	1.27
10	singlet	-67.824364	4.51	36367	274.979	1.02E-02	-2.89E-01	6.55E-02	-6.88E-02	3.04E-01
11	singlet	-67.822987	4.55	36669	272.713	3.54E-03	-1.38E-01	7.92E-02	-7.95E-02	1.78E-01
12	singlet	-67.821323	4.59	37034	270.023	4.99E-02	-3.12E-01	4.49E-02	-5.86E-01	6.66E-01
13	singlet	-67.820405	4.62	37236	268.562	1.16E-01	3.46E-01	5.91E-03	9.51E-01	1.01
14	singlet	-67.819530	4.64	37428	267.184	5.12E-02	-3.55E-01	9.97E-02	-5.60E-01	6.71E-01
15	singlet	-67.818602	4.67	37631	265.738	2.77E-02	2.10E-01	4.37E-01	8.31E-02	4.92E-01
16	singlet	-67.818227	4.68	37714	265.158	9.58E-03	6.20E-02	2.70E-01	8.23E-02	2.89E-01
17	singlet	-67.816722	4.72	38044	262.856	7.14E-03	6.59E-03	2.48E-01	1.11E-02	2.48E-01
18	singlet	-67.813835	4.80	38678	258.550	1.70E-02	8.19E-02	-2.98E-01	2.22E-01	3.81E-01
19	singlet	-67.813595	4.80	38730	258.199	2.38E-02	1.94E-01	3.79E-01	-1.43E-01	4.49E-01
20	singlet	-67.812959	4.82	38870	257.271	2.66E-02	-3.41E-01	-3.05E-01	1.26E-01	4.75E-01
21	singlet	-67.811958	4.85	39090	255.825	6.05E-04	4.77E-02	-2.86E-03	5.29E-02	7.14E-02
22	singlet	-67.811565	4.86	39176	255.262	8.08E-03	-1.32E-01	1.38E-01	1.76E-01	2.60E-01
23	singlet	-67.810795	4.88	39345	254.166	1.98E-02	1.16E-01	-1.92E-01	-3.40E-01	4.08E-01
24	singlet	-67.810029	4.90	39513	253.085	3.62E-02	5.14E-01	-2.50E-04	-1.92E-01	5.49E-01
25	singlet	-67.809662	4.91	39593	252.570	8.27E-04	-3.59E-02	-3.20E-02	-6.75E-02	8.29E-02
26	singlet	-67.809465	4.91	39637	252.294	5.09E-03	-1.76E-01	1.02E-01	2.54E-02	2.05E-01
27	singlet	-67.808524	4.94	39843	250.987	4.80E-03	5.07E-02	-1.15E-01	-1.54E-01	1.99E-01
28	singlet	-67.808417	4.94	39867	250.839	3.80E-03	-1.00E-02	-1.26E-01	-1.23E-01	1.77E-01
29	singlet	-67.807631	4.96	40039	249.757	2.79E-03	-2.98E-03	1.36E-01	6.53E-02	1.51E-01
30	singlet	-67.807266	4.97	40119	249.259	1.96E-03	5.96E-03	1.24E-01	2.50E-02	1.26E-01
31	singlet	-67.806862	4.99	40208	248.709	2.93E-03	1.07E-01	-9.57E-02	-5.75E-02	1.54E-01
32	singlet	-67.806185	5.00	40357	247.794	2.82E-02	-4.69E-01	1.00E-01	2.89E-03	4.79E-01
33	singlet	-67.806015	5.01	40394	247.565	1.57E-03	5.41E-02	-9.86E-02	1.28E-02	1.13E-01
34	singlet	-67.805312	5.03	40548	246.622	2.04E-02	2.87E-01	-1.39E-01	-2.52E-01	4.07E-01
35	singlet	-67.804240	5.06	40784	245.199	5.10E-03	-9.27E-02	3.67E-02	1.76E-01	2.02E-01
36	singlet	-67.804030	5.06	40830	244.923	9.07E-04	-4.02E-02	-7.54E-02	1.89E-03	8.54E-02
37	singlet	-67.802762	5.10	41108	243.265	2.44E-02	1.04E-02	-5.71E-02	4.38E-01	4.42E-01
38	singlet	-67.802024	5.12	41270	242.310	6.96E-02	-6.96E-01	2.61E-01	-4.50E-02	7.45E-01
39	singlet	-67.800037	5.17	41706	239.777	4.10E-02	-4.60E-02	5.30E-02	5.64E-01	5.69E-01
40	singlet	-67.799586	5.18	41805	239.209	3.91E-03	3.65E-02	-1.79E-02	-1.70E-01	1.75E-01
41	singlet	-67.799288	5.19	41870	238.835	2.00E-02	-3.70E-01	-8.64E-02	1.14E-01	3.97E-01
42	singlet	-67.798573	5.21	42027	237.944	2.29E-02	2.44E-01	-1.38E-01	-3.16E-01	4.23E-01
43	singlet	-67.797635	5.24	42233	236.783	1.15E-02	2.76E-01	-2.10E-02	1.15E-01	3.00E-01
44	singlet	-67.797114	5.25	42348	236.144	7.92E-03	8.23E-02	-1.31E-01	-1.94E-01	2.48E-01
45	singlet	-67.796856	5.26	42404	235.828	3.87E-02	-4.92E-01	2.41E-01	-2.69E-03	5.48E-01
46	singlet	-67.796546	5.27	42472	235.451	1.46E-03	9.60E-04	-1.25E-02	-1.05E-01	1.06E-01
47	singlet	-67.795711	5.29	42655	234.440	4.78E-03	-2.48E-02	1.66E-02	-1.89E-01	1.92E-01
48	singlet	-67.795490	5.29	42704	234.173	1.04E-02	2.16E-02	-9.62E-03	2.82E-01	2.83E-01
49	singlet	-67.794910	5.31	42831	233.477	1.36E-03	4.95E-02	7.11E-02	5.45E-02	1.02E-01
50	singlet	-67.794752	5.31	42866	233.289	4.17E-03	1.42E-01	-1.08E-01	-9.57E-03	1.78E-01
51	singlet	-67.793226	5.36	43201	231.479	5.46E-03	-1.97E-01	-5.06E-02	-1.13E-02	2.03E-01
52	singlet	-67.792792	5.37	43296	230.970	1.17E-02	1.90E-01	-7.93E-02	-2.16E-01	2.99E-01
53	singlet	-67.792226	5.38	43420	230.310	8.90E-03	5.32E-02	2.05E-01	1.50E-01	2.59E-01
54	singlet	-67.791720	5.40	43531	229.722	4.30E-03	-2.28E-02	1.78E-01	7.88E-03	1.80E-01
55	singlet	-67.791119	5.41	43663	229.028	4.46E-03	-3.84E-02	-1.62E-01	7.54E-02	1.83E-01
56	singlet	-67.790689	5.43	43758	228.534	1.66E-02	6.34E-03	3.31E-01	-1.23E-01	3.54E-01
57	singlet	-67.790338	5.43	43835	228.133	2.97E-03	-7.66E-02	2.14E-02	-1.26E-01	1.49E-01
58	singlet	-67.789895	5.45	43932	227.628	4.79E-03	-1.54E-01	-1.09E-01	7.21E-03	1.89E-01
59	singlet	-67.789550	5.46	44007	227.237	1.53E-03	1.01E-01	1.21E-02	-3.25E-02	1.07E-01
60	singlet	-67.789054	5.47	44116	226.675	4.17E-03	1.24E-01	-7.37E-02	-1.01E-01	1.76E-01
61	singlet	-67.788842	5.48	44163	226.436	6.54E-03	-1.39E-01	9.49E-02	1.42E-01	2.20E-01
62	singlet	-67.788378	5.49	44265	225.916	1.70E-02	3.16E-01	-1.56E-01	-4.30E-02	3.55E-01
63	singlet	-67.788008	5.50	44346	225.502	1.56E-03	7.67E-02	6.42E-02	-3.99E-02	1.07E-01
64	singlet	-67.787830	5.50	44385	225.304	1.06E-02	-1.74E-01	6.59E-02	2.09E-01	2.81E-01
65	singlet	-67.787014	5.53	44564	224.397	1.71E-02	-2.43E-01	4.03E-02	-2.55E-01	3.55E-01
66	singlet	-67.786692	5.53	44635	224.042	1.71E-02	-1.17E-01	3.34E-01	-3.10E-02	3.55E-01
67	singlet	-67.786165	5.55	44751	223.463	7.43E-03	-2.21E-01	6.89E-02	-3.01E-02	2.33E-01
68	singlet	-67.785943	5.55	44799	223.220	1.89E-02	3.67E-01	-3.42E-02	5.67E-02	3.73E-01
69	singlet	-67.785585	5.56	44878	222.829	2.91E-03	-1.65E-02	4.47E-02	-1.38E-01	1.46E-01
70	singlet	-67.785236	5.57	44954	222.450	7.59E-03	-1.29E-01	-4.75E-02	1.91E-01	2.35E-01
71	singlet	-67.784832	5.58	45043	222.012	1.35E-02	2.16E-01	2.04E-01	1.01E-01	3.15E-01
72	singlet	-67.784177	5.60	45187	221.306	5.18E-02	3.88E-01	4.60E-01	-1.22E-01	6.14E-01
73	singlet	-67.783953	5.61	45236	221.065	3.74E-02	3.04E-01	3.48E-01	-2.41E-01	5.21E-01
74	singlet	-67.783709	5.62	45289	220.804	1.04E-02	-2.12E-01	-1.23E-01	-1.24E-01	2.75E-01
75	singlet	-67.782936	5.64	45459	219.980	1.47E-02	-2.46E-01	-1.11E-01	1.83E-01	3.27E-01
76	singlet	-67.782509	5.65	45553	219.527	1.59E-02	-1.46E-01	-7.63E-02	-2.96E-01	3.39E-01
77	singlet	-67.782094	5.66	45644	219.090	2.31E-03	-6.04E-02	8.06E-02	8.10E-02	1.29E-01
78	singlet	-67.781617	5.67	45749	218.587	3.97E-02	-1.83E-01	2.27E-02	-5.02E-01	5.35E-01
79	singlet	-67.781051	5.69	45873	217.996	5.04E-02	9.38E-02	3.48E-01	4.81E-01	6.01E-01
80	singlet	-67.780836	5.69	45920	217.772	2.69E-02	3.77E-01	-2.62E-02	-2.24E-01	4.39E-01
81	singlet	-67.780606	5.70	45971	217.533	2.28E-02	1.65E-01	-3.62E-02	3.67E-01	4.04E-01
82	singlet	-67.780306	5.71	46036	217.221	2.54E-03	8.12E-03	-4.23E-02	1.27E-01	1.34E-01
83	singlet	-67.779982	5.72	46108	216.886	2.83E-02	-2.99E-01	-2.30E-01	-2.44E-01	4.49E-01
84	singlet	-67.779306	5.73	46256	216.191	6.07E-03	-1.15E-01	7.99E-02	-1.53E-01	2.07E-01
85	singlet	-67.779211	5.74	46277	216.094	9.51E-03	-7.34E-02	-2.07E-01	1.39E-01	2.60E-01
86	singlet	-67.779072	5.74	46307	215.952	1.07E-02	1.17E-01	1.76E-01	1.77E-01	2.76E-01
87	singlet	-67.778228	5.76	46492	215.091	4.96E-03	9.26E-02	-1.56E-01	-4.67E-02	1.87E-01
88	singlet	-67.778052	5.77	46531	214.912	3.86E-03	-1.41E-01	1.47E-02	8.45E-02	1.65E-01
89	singlet	-67.777628	5.78	46624	214.484	8.07E-03	-1.23E-01	2.03E-01	2.21E-02	2.38E-01
90	singlet	-67.777374	5.79	46680	214.227	3.26E-02	-2.79E-01	1.34E-01	3.66E-01	4.80E-01
91	singlet	-67.777101	5.79	46740	213.952	1.38E-02	-7.28E-02	-2.93E-01	-7.64E-02	3.11E-01
92	singlet	-67.776744	5.80	46818	213.595	2.50E-02	1.46E-01	1.11E-01	3.77E-01	4.19E-01
93	singlet	-67.776416	5.81	46890	213.267	2.47E-02	-3.39E-01	-3.19E-02	2.39E-01	4.17E-01
94	singlet	-67.776071	5.82	46966	212.922	1.78E-02	2.35E-01	-5.24E-02	-2.58E-01	3.54E-01
95	singlet	-67.775791	5.83	47027	212.644	3.91E-02	3.59E-02	-3.57E-01	-3.81E-01	5.23E-01
96	singlet	-67.775442	5.84	47104	212.299	6.07E-02	-4.48E-01	-1.40E-01	4.51E-01	6.51E-01
97	singlet	-67.774889	5.86	47225	211.753	1.15E-02	1.57E-01	1.45E-01	1.84E-01	2.83E-01
98	singlet	-67.774112	5.88	47396	210.992	7.22E-03	1.65E-01	-9.14E-02	1.19E-01	2.23E-01
99	singlet	-67.773901	5.88	47442	210.786	7.61E-03	4.63E-02	1.94E-01	-1.14E-01	2.29E-01
100	singlet	-67.773773	5.89	47470	210.661	1.13E-01	8.51E-01	-2.26E-01	-1.08E-01	8.87E-01
101	singlet	-67.773053	5.91	47628	209.962	3.65E-02	1.98E-01	6.78E-02	4.56E-01	5.02E-01
102	singlet	-67.772636	5.92	47720	209.559	2.76E-03	1.08E-01	-7.48E-02	-3.95E-02	1.38E-01
103	singlet	-67.772412	5.92	47769	209.343	9.18E-03	-1.56E-01	-7.79E-02	-1.81E-01	2.51E-01
104	singlet	-67.772207	5.93	47814	209.147	2.93E-02	-4.38E-01	9.35E-03	-9.68E-02	4.49E-01
105	singlet	-67.772146	5.93	47827	209.088	1.06E-02	-6.37E-02	1.81E-01	1.89E-01	2.70E-01
106	singlet	-67.771842	5.94	47894	208.797	1.51E-02	-5.58E-02	7.47E-02	3.08E-01	3.22E-01
107	singlet	-67.771690	5.94	47927	208.651	3.38E-02	4.66E-01	3.83E-02	-1.14E-01	4.82E-01
108	singlet	-67.770704	5.97	48144	207.713	1.65E-02	-5.15E-02	8.54E-02	3.21E-01	3.36E-01
109	singlet	-67.770489	5.97	48191	207.510	4.62E-02	-2.44E-01	4.62E-01	2.07E-01	5.62E-01
110	singlet	-67.770299	5.98	48233	207.331	6.86E-02	-6.29E-01	-2.45E-02	2.67E-01	6.84E-01
111	singlet	-67.770158	5.98	48264	207.197	3.82E-02	3.75E-01	-3.06E-01	-1.60E-01	5.10E-01
112	singlet	-67.769524	6.00	48403	206.602	1.35E-02	-2.71E-01	-1.19E-01	6.27E-02	3.03E-01
113	singlet	-67.769422	6.00	48425	206.506	1.42E-02	1.42E-01	-1.05E-01	2.55E-01	3.11E-01
114	singlet	-67.769202	6.01	48473	206.301	1.95E-02	8.98E-02	-1.39E-02	-3.52E-01	3.64E-01
115	singlet	-67.768891	6.02	48542	206.011	1.25E-02	2.01E-03	2.20E-01	1.91E-01	2.91E-01
116	singlet	-67.768553	6.03	48616	205.696	5.95E-03	5.22E-02	0.00	-1.93E-01	2.00E-01
117	singlet	-67.768372	6.03	48656	205.528	1.97E-02	2.00E-01	1.86E-01	2.41E-01	3.65E-01
118	singlet	-67.768187	6.04	48696	205.357	8.59E-03	-8.45E-02	1.98E-01	-1.08E-01	2.41E-01
119	singlet	-67.767573	6.05	48831	204.790	1.80E-02	2.80E-01	-1.98E-01	-6.01E-02	3.48E-01
120	singlet	-67.767532	6.06	48840	204.753	2.36E-03	6.39E-02	-2.52E-02	1.05E-01	1.26E-01
121	singlet	-67.766912	6.07	48976	204.184	3.90E-03	-3.81E-02	1.13E-01	1.09E-01	1.62E-01
122	singlet	-67.766436	6.09	49081	203.749	9.55E-03	1.72E-01	-1.15E-01	-1.45E-01	2.53E-01
123	singlet	-67.766145	6.09	49144	203.485	7.91E-03	1.15E-01	1.99E-01	-4.02E-03	2.30E-01
124	singlet	-67.765667	6.11	49249	203.051	2.27E-02	-1.60E-01	3.40E-01	1.02E-01	3.90E-01
125	singlet	-67.765614	6.11	49261	203.003	8.46E-03	3.12E-02	1.21E-01	-2.02E-01	2.37E-01
126	singlet	-67.765374	6.11	49314	202.786	1.67E-03	-7.50E-02	2.80E-02	6.91E-02	1.05E-01
127	singlet	-67.765081	6.12	49378	202.522	1.13E-02	-2.07E-01	1.64E-01	7.40E-02	2.74E-01
128	singlet	-67.764984	6.12	49399	202.434	1.08E-02	3.71E-02	1.61E-01	-2.11E-01	2.68E-01
129	singlet	-67.764817	6.13	49436	202.284	3.13E-03	-2.26E-02	-9.88E-02	-1.03E-01	1.44E-01
130	singlet	-67.764649	6.13	49473	202.134	3.94E-03	1.41E-01	-6.31E-02	4.71E-02	1.61E-01
131	singlet	-67.763943	6.15	49628	201.503	1.59E-02	1.58E-02	-1.63E-01	2.80E-01	3.24E-01
132	singlet	-67.763542	6.16	49716	201.146	4.12E-02	-1.65E-01	-4.88E-01	8.37E-02	5.22E-01
133	singlet	-67.763254	6.17	49779	200.891	1.97E-02	1.76E-01	3.07E-01	7.05E-02	3.61E-01
134	singlet	-67.762956	6.18	49844	200.627	1.19E-02	-1.76E-01	2.15E-01	3.95E-02	2.81E-01
135	singlet	-67.762708	6.19	49899	200.408	9.11E-03	1.19E-01	-1.66E-01	-1.33E-01	2.45E-01
136	singlet	-67.762396	6.20	49967	200.133	9.41E-03	-9.70E-02	1.67E-01	-1.57E-01	2.49E-01
137	singlet	-67.762282	6.20	49992	200.033	2.24E-02	-1.00E-01	-3.50E-01	-1.22E-01	3.84E-01
138	singlet	-67.761979	6.21	50059	199.768	1.40E-03	2.57E-02	6.75E-02	-6.31E-02	9.60E-02
139	singlet	-67.761712	6.21	50117	199.534	8.18E-03	1.57E-01	1.26E-01	-1.14E-01	2.31E-01
140	singlet	-67.761166	6.23	50237	199.058	3.56E-03	1.37E-01	-1.95E-02	6.44E-02	1.52E-01
141	singlet	-67.760888	6.24	50298	198.817	2.14E-02	9.87E-02	3.55E-01	-6.44E-02	3.74E-01
142	singlet	-67.760522	6.25	50379	198.499	3.09E-02	3.68E-01	1.68E-01	-1.95E-01	4.49E-01
143	singlet	-67.760354	6.25	50415	198.355	2.57E-02	-3.34E-02	4.03E-01	-6.47E-02	4.10E-01
144	singlet	-67.760079	6.26	50476	198.117	1.55E-02	-1.50E-01	2.01E-01	-1.94E-01	3.18E-01
145	singlet	-67.759985	6.26	50496	198.037	3.83E-03	2.18E-02	-9.14E-02	-1.27E-01	1.58E-01
146	singlet	-67.759771	6.27	50543	197.852	8.14E-03	1.36E-02	-1.37E-01	-1.84E-01	2.30E-01
147	singlet	-67.759703	6.27	50558	197.794	1.88E-02	1.15E-01	-3.07E-01	-1.21E-01	3.50E-01
148	singlet	-67.759174	6.28	50674	197.341	1.23E-02	-2.74E-01	-6.41E-02	-2.50E-02	2.83E-01
149	singlet	-67.758539	6.30	50814	196.799	3.91E-02	2.69E-01	4.12E-01	-1.02E-01	5.03E-01
150	singlet	-67.758449	6.30	50833	196.723	2.12E-02	1.06E-01	-3.43E-01	-9.10E-02	3.71E-01
151	singlet	-67.758133	6.31	50903	196.455	3.13E-02	-4.31E-01	1.26E-01	5.40E-03	4.50E-01
152	singlet	-67.757993	6.31	50933	196.337	3.76E-02	7.62E-02	4.68E-01	-1.32E-01	4.93E-01
153	singlet	-67.757844	6.32	50966	196.210	1.47E-02	-1.30E-01	-2.04E-01	1.91E-01	3.09E-01
154	singlet	-67.757660	6.32	51007	196.055	7.83E-03	1.22E-01	1.03E-01	1.57E-01	2.24E-01
155	singlet	-67.757543	6.33	51032	195.957	1.76E-02	1.79E-01	2.65E-01	-1.06E-01	3.37E-01
156	singlet	-67.757138	6.34	51121	195.615	1.06E-02	-3.38E-03	2.43E-01	9.62E-02	2.61E-01
157	singlet	-67.757018	6.34	51147	195.515	2.90E-03	-7.60E-02	-5.60E-02	9.89E-02	1.36E-01
158	singlet	-67.756482	6.36	51265	195.067	4.16E-03	1.21E-01	1.05E-01	-2.63E-02	1.63E-01
159	singlet	-67.756313	6.36	51302	194.926	8.16E-02	-1.75E-01	-6.15E-01	-3.36E-01	7.23E-01
160	singlet	-67.756006	6.37	51370	194.670	1.09E-02	-2.27E-01	-1.27E-01	-5.12E-02	2.65E-01
161	singlet	-67.755915	6.37	51390	194.594	3.28E-03	-1.09E-01	-8.42E-02	4.39E-02	1.45E-01
162	singlet	-67.755844	6.37	51405	194.535	7.70E-02	5.55E-02	6.99E-01	1.84E-02	7.02E-01
163	singlet	-67.755625	6.38	51453	194.354	3.53E-02	1.46E-01	4.52E-01	1.26E-02	4.75E-01
164	singlet	-67.755370	6.39	51509	194.142	1.00E-02	-1.73E-02	2.43E-01	6.67E-02	2.53E-01
165	singlet	-67.755157	6.39	51556	193.966	3.26E-03	1.26E-01	-6.08E-02	3.32E-02	1.44E-01
166	singlet	-67.755012	6.40	51588	193.847	1.68E-02	1.89E-01	2.38E-01	1.21E-01	3.27E-01
167	singlet	-67.754501	6.41	51700	193.426	2.50E-02	-3.46E-01	1.98E-01	1.08E-02	3.99E-01
168	singlet	-67.754318	6.41	51740	193.276	1.14E-02	-2.48E-02	1.33E-01	2.33E-01	2.70E-01
169	singlet	-67.754058	6.42	51797	193.063	2.22E-03	-7.25E-03	3.64E-02	1.12E-01	1.18E-01
170	singlet	-67.753554	6.44	51908	192.651	7.07E-03	5.98E-02	1.96E-01	-5.24E-02	2.11E-01
171	singlet	-67.753534	6.44	51912	192.635	2.25E-02	3.56E-02	3.75E-01	2.06E-02	3.77E-01
172	singlet	-67.753170	6.45	51992	192.339	6.59E-03	-8.27E-02	-1.73E-01	-6.81E-02	2.04E-01
173	singlet	-67.752917	6.45	52048	192.134	1.34E-02	1.67E-01	1.32E-01	-1.98E-01	2.91E-01
174	singlet	-67.752610	6.46	52115	191.885	3.20E-02	-2.86E-02	4.46E-01	-4.04E-02	4.49E-01
175	singlet	-67.752098	6.48	52227	191.473	1.75E-02	2.34E-01	2.12E-01	1.00E-01	3.32E-01
176	singlet	-67.751838	6.48	52284	191.264	4.24E-02	-1.80E-02	5.07E-01	9.40E-02	5.16E-01
177	singlet	-67.751721	6.49	52310	191.170	7.83E-02	1.94E-01	6.66E-01	1.03E-01	7.02E-01
178	singlet	-67.751239	6.50	52416	190.784	3.92E-02	2.33E-01	-2.81E-01	-3.35E-01	4.96E-01
179	singlet	-67.751142	6.50	52437	190.707	4.48E-02	-3.20E-01	-3.76E-01	-1.91E-01	5.30E-01
180	singlet	-67.750959	6.51	52477	190.560	1.62E-02	-1.50E-01	-2.05E-01	-1.93E-01	3.19E-01
181	singlet	-67.750756	6.51	52522	190.399	1.73E-02	1.93E-01	1.93E-01	1.84E-01	3.29E-01
182	singlet	-67.750329	6.52	52616	190.059	9.37E-03	1.48E-01	-5.59E-02	1.82E-01	2.42E-01
183	singlet	-67.750225	6.53	52638	189.977	1.21E-03	-7.87E-02	3.20E-02	-1.91E-02	8.71E-02
184	singlet	-67.749907	6.53	52708	189.726	1.48E-02	2.76E-01	8.82E-02	-9.21E-02	3.04E-01
185	singlet	-67.749793	6.54	52733	189.636	4.27E-03	-7.84E-02	-1.22E-01	-7.51E-02	1.63E-01
186	singlet	-67.749611	6.54	52773	189.493	2.26E-02	-3.24E-02	3.60E-01	1.01E-01	3.75E-01
187	singlet	-67.749418	6.55	52816	189.340	1.11E-02	-7.54E-02	-2.33E-01	9.49E-02	2.63E-01
188	singlet	-67.749172	6.55	52869	189.147	3.22E-02	7.51E-02	4.28E-01	1.06E-01	4.47E-01
189	singlet	-67.749043	6.56	52898	189.046	6.23E-03	-1.26E-01	-1.45E-01	-4.15E-02	1.96E-01
190	singlet	-67.748765	6.57	52959	188.828	7.41E-03	-2.09E-01	4.85E-02	-2.19E-03	2.14E-01
191	singlet	-67.748347	6.58	53051	188.501	4.99E-03	1.70E-01	4.11E-02	-1.79E-02	1.76E-01
192	singlet	-67.748308	6.58	53059	188.471	1.36E-03	3.57E-02	8.44E-02	8.64E-03	9.20E-02
193	singlet	-67.748078	6.58	53110	188.292	1.12E-02	1.46E-01	2.13E-01	-5.38E-02	2.64E-01
194	singlet	-67.747802	6.59	53170	188.078	1.53E-02	1.18E-01	-1.33E-01	-2.50E-01	3.08E-01
195	singlet	-67.747485	6.60	53240	187.832	1.11E-01	4.43E-01	7.00E-01	6.13E-02	8.31E-01
196	singlet	-67.747390	6.60	53261	187.758	8.69E-03	1.67E-01	-1.05E-01	-1.21E-01	2.31E-01
197	singlet	-67.747096	6.61	53325	187.531	1.94E-02	2.86E-01	-1.92E-01	2.79E-02	3.46E-01
198	singlet	-67.746940	6.62	53359	187.411	2.13E-02	-1.45E-01	-2.58E-01	2.09E-01	3.62E-01
199	singlet	-67.746492	6.63	53458	187.066	1.51E-02	1.07E-01	-6.89E-04	-2.86E-01	3.05E-01
200	singlet	-67.746374	6.63	53484	186.975	3.94E-03	7.43E-02	1.33E-01	-2.94E-02	1.55E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.99Osc. strength : 2.29E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-4.7208	95a	0.5854	7.6
93a	-4.4243	94a	0.3230	82.93
93a	-4.4243	96a	0.6638	3.25
93a	-4.4243	97a	0.6919	1.47

2 singlet∆E (eV): 4.13Osc. strength : 8.87E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-4.7380	94a	0.3230	2.32
91a	-4.7246	94a	0.3230	1.85
92a	-4.7208	94a	0.3230	31.22
92a	-4.7208	96a	0.6638	1.75
92a	-4.7208	97a	0.6919	1.41
92a	-4.7208	101a	1.0084	1.41
93a	-4.4243	95a	0.5854	49.64
93a	-4.4243	96a	0.6638	2.73
93a	-4.4243	97a	0.6919	1.08

3 singlet∆E (eV): 4.21Osc. strength : 2.20E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-4.7380	94a	0.3230	5.99
91a	-4.7246	94a	0.3230	36.03
91a	-4.7246	95a	0.5854	23.24
91a	-4.7246	96a	0.6638	10.67
91a	-4.7246	97a	0.6919	5.8
91a	-4.7246	100a	0.9914	1.95
91a	-4.7246	101a	1.0084	3.05
92a	-4.7208	94a	0.3230	4.8

4 singlet∆E (eV): 4.21Osc. strength : 6.19E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-4.7380	94a	0.3230	35.72
90a	-4.7380	95a	0.5854	36.51
90a	-4.7380	98a	0.8035	4.32
90a	-4.7380	101a	1.0084	3.89
91a	-4.7246	94a	0.3230	8.76
92a	-4.7208	94a	0.3230	1.21
92a	-4.7208	95a	0.5854	2.66

5 singlet∆E (eV): 4.27Osc. strength : 1.25E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-4.7380	94a	0.3230	1.49
90a	-4.7380	96a	0.6638	2.75
90a	-4.7380	97a	0.6919	19.17
90a	-4.7380	99a	0.8403	38.33
90a	-4.7380	100a	0.9914	5.55
90a	-4.7380	103a	1.1373	12.45
90a	-4.7380	104a	1.2336	2.01
91a	-4.7246	97a	0.6919	4.65
91a	-4.7246	99a	0.8403	3.69
92a	-4.7208	99a	0.8403	1.04

6 singlet∆E (eV): 4.28Osc. strength : 1.05E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-4.7380	97a	0.6919	3.76
90a	-4.7380	99a	0.8403	3.97
91a	-4.7246	96a	0.6638	2.69
91a	-4.7246	97a	0.6919	29.67
91a	-4.7246	98a	0.8035	1.74
91a	-4.7246	99a	0.8403	8.82
91a	-4.7246	100a	0.9914	19.41
91a	-4.7246	103a	1.1373	18.14
92a	-4.7208	97a	0.6919	2.35
92a	-4.7208	99a	0.8403	1.47

7 singlet∆E (eV): 4.32Osc. strength : 5.56E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-4.7246	97a	0.6919	1.21
92a	-4.7208	100a	0.9914	2.38
92a	-4.7208	103a	1.1373	2.49
93a	-4.4243	96a	0.6638	13.16
93a	-4.4243	97a	0.6919	65
93a	-4.4243	99a	0.8403	6.74

8 singlet∆E (eV): 4.42Osc. strength : 4.14E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-5.4298	94a	0.3230	3.52
92a	-4.7208	95a	0.5854	16.02
92a	-4.7208	100a	0.9914	3.58
93a	-4.4243	94a	0.3230	8.25
93a	-4.4243	96a	0.6638	8.9
93a	-4.4243	97a	0.6919	9.75
93a	-4.4243	98a	0.8035	7.93
93a	-4.4243	99a	0.8403	20.42
93a	-4.4243	101a	1.0084	10.1

9 singlet∆E (eV): 4.47Osc. strength : 1.77E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-5.4298	97a	0.6919	1.04
92a	-4.7208	94a	0.3230	2.62
92a	-4.7208	95a	0.5854	3.71
92a	-4.7208	103a	1.1373	2.07
93a	-4.4243	94a	0.3230	2.5
93a	-4.4243	96a	0.6638	20.48
93a	-4.4243	98a	0.8035	1.02
93a	-4.4243	99a	0.8403	54.01
93a	-4.4243	101a	1.0084	3.4

10 singlet∆E (eV): 4.51Osc. strength : 1.02E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-4.7380	94a	0.3230	1.55
92a	-4.7208	94a	0.3230	10.86
92a	-4.7208	95a	0.5854	2.51
93a	-4.4243	95a	0.5854	24.56
93a	-4.4243	96a	0.6638	19.78
93a	-4.4243	97a	0.6919	1.74
93a	-4.4243	98a	0.8035	23.63
93a	-4.4243	100a	0.9914	2.33
93a	-4.4243	101a	1.0084	1.14
93a	-4.4243	102a	1.0614	2.75

11 singlet∆E (eV): 4.55Osc. strength : 3.54E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-4.7380	94a	0.3230	1.58
91a	-4.7246	94a	0.3230	1.12
92a	-4.7208	94a	0.3230	39.85
92a	-4.7208	95a	0.5854	2.42
92a	-4.7208	97a	0.6919	1.04
92a	-4.7208	98a	0.8035	1.22
92a	-4.7208	101a	1.0084	3.79
93a	-4.4243	95a	0.5854	12.23
93a	-4.4243	96a	0.6638	7.87
93a	-4.4243	97a	0.6919	3.66

12 singlet∆E (eV): 4.59Osc. strength : 4.99E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-4.7208	96a	0.6638	2.2
92a	-4.7208	97a	0.6919	2.09
92a	-4.7208	107a	1.4680	2.04
93a	-4.4243	98a	0.8035	19.37
93a	-4.4243	100a	0.9914	32.12
93a	-4.4243	101a	1.0084	2.04
93a	-4.4243	102a	1.0614	24.31
93a	-4.4243	103a	1.1373	1.41
93a	-4.4243	104a	1.2336	1.4

13 singlet∆E (eV): 4.62Osc. strength : 1.16E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-4.7208	95a	0.5854	4.97
92a	-4.7208	96a	0.6638	6.52
92a	-4.7208	97a	0.6919	16.5
92a	-4.7208	98a	0.8035	1.57
92a	-4.7208	99a	0.8403	5.38
93a	-4.4243	95a	0.5854	1.31
93a	-4.4243	96a	0.6638	4.06
93a	-4.4243	97a	0.6919	1.91
93a	-4.4243	98a	0.8035	14
93a	-4.4243	100a	0.9914	8.87

14 singlet∆E (eV): 4.64Osc. strength : 5.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-4.7208	95a	0.5854	3.66
92a	-4.7208	96a	0.6638	6.3
92a	-4.7208	97a	0.6919	2.01
92a	-4.7208	99a	0.8403	4.8
93a	-4.4243	96a	0.6638	9.39
93a	-4.4243	97a	0.6919	2.65
93a	-4.4243	98a	0.8035	12.62
93a	-4.4243	100a	0.9914	1.27
93a	-4.4243	101a	1.0084	6.84
93a	-4.4243	102a	1.0614	26.96

15 singlet∆E (eV): 4.67Osc. strength : 2.77E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-4.7380	95a	0.5854	2.13
91a	-4.7246	94a	0.3230	41.62
91a	-4.7246	95a	0.5854	8.51
91a	-4.7246	96a	0.6638	5.78
91a	-4.7246	97a	0.6919	5.2
91a	-4.7246	100a	0.9914	4.01
91a	-4.7246	101a	1.0084	12.79
91a	-4.7246	102a	1.0614	3.08
91a	-4.7246	103a	1.1373	1.63
91a	-4.7246	104a	1.2336	1.41

16 singlet∆E (eV): 4.68Osc. strength : 9.58E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-4.7380	94a	0.3230	40.72
90a	-4.7380	95a	0.5854	15.08
90a	-4.7380	97a	0.6919	1.62
90a	-4.7380	98a	0.8035	5.31
90a	-4.7380	100a	0.9914	1.78
90a	-4.7380	101a	1.0084	15.01
90a	-4.7380	103a	1.1373	2.99
90a	-4.7380	106a	1.4300	3.34
91a	-4.7246	95a	0.5854	2.83
92a	-4.7208	94a	0.3230	2.22

17 singlet∆E (eV): 4.72Osc. strength : 7.14E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-5.4298	95a	0.5854	1.83
90a	-4.7380	96a	0.6638	1.13
91a	-4.7246	97a	0.6919	1.28
92a	-4.7208	95a	0.5854	5.49
92a	-4.7208	96a	0.6638	3.68
92a	-4.7208	97a	0.6919	21.25
92a	-4.7208	101a	1.0084	3.7
92a	-4.7208	102a	1.0614	1.72
92a	-4.7208	104a	1.2336	2.35
93a	-4.4243	95a	0.5854	4.44

Warning: Σc²_i < 50 %

18 singlet∆E (eV): 4.80Osc. strength : 1.70E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-5.4298	95a	0.5854	1.36
91a	-4.7246	98a	0.8035	1.2
92a	-4.7208	95a	0.5854	11.69
92a	-4.7208	97a	0.6919	3.36
92a	-4.7208	98a	0.8035	19.81
92a	-4.7208	99a	0.8403	2.04
92a	-4.7208	101a	1.0084	6.18
92a	-4.7208	102a	1.0614	4.73
92a	-4.7208	106a	1.4300	1.82
93a	-4.4243	101a	1.0084	8.27

19 singlet∆E (eV): 4.80Osc. strength : 2.38E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-5.9206	97a	0.6919	1.47
90a	-4.7380	96a	0.6638	1.51
90a	-4.7380	97a	0.6919	1.32
92a	-4.7208	96a	0.6638	14.91
92a	-4.7208	97a	0.6919	17.88
92a	-4.7208	98a	0.8035	2.42
92a	-4.7208	99a	0.8403	11.54
92a	-4.7208	100a	0.9914	2.38
92a	-4.7208	102a	1.0614	5.61
92a	-4.7208	103a	1.1373	1.5

20 singlet∆E (eV): 4.82Osc. strength : 2.66E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-4.7380	95a	0.5854	1.79
92a	-4.7208	95a	0.5854	19.09
92a	-4.7208	96a	0.6638	1.74
92a	-4.7208	97a	0.6919	4.2
92a	-4.7208	98a	0.8035	3.47
92a	-4.7208	99a	0.8403	1.16
92a	-4.7208	100a	0.9914	4.64
92a	-4.7208	101a	1.0084	2.17
92a	-4.7208	102a	1.0614	5.27
92a	-4.7208	103a	1.1373	5.6

Warning: Σc²_i < 50 %

21 singlet∆E (eV): 4.85Osc. strength : 6.05E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-4.7380	96a	0.6638	1.23
91a	-4.7246	95a	0.5854	31.76
91a	-4.7246	96a	0.6638	13.67
91a	-4.7246	97a	0.6919	5.96
91a	-4.7246	99a	0.8403	4.33
91a	-4.7246	102a	1.0614	14.87
91a	-4.7246	104a	1.2336	3.48
91a	-4.7246	105a	1.3054	5.25
91a	-4.7246	107a	1.4680	3.65
92a	-4.7208	95a	0.5854	1.58

22 singlet∆E (eV): 4.86Osc. strength : 8.08E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-4.7380	96a	0.6638	25.98
90a	-4.7380	98a	0.8035	7.89
90a	-4.7380	99a	0.8403	2.45
90a	-4.7380	100a	0.9914	4.56
90a	-4.7380	102a	1.0614	2.98
90a	-4.7380	103a	1.1373	4.45
90a	-4.7380	104a	1.2336	6.37
90a	-4.7380	107a	1.4680	3.09
91a	-4.7246	96a	0.6638	1.67
91a	-4.7246	102a	1.0614	1.77

23 singlet∆E (eV): 4.88Osc. strength : 1.98E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-4.7380	96a	0.6638	6.25
90a	-4.7380	100a	0.9914	3.46
90a	-4.7380	102a	1.0614	5.48
90a	-4.7380	103a	1.1373	1.58
90a	-4.7380	104a	1.2336	2
90a	-4.7380	107a	1.4680	2.06
92a	-4.7208	95a	0.5854	1.34
92a	-4.7208	96a	0.6638	16.36
92a	-4.7208	97a	0.6919	5.43
92a	-4.7208	98a	0.8035	8.7

24 singlet∆E (eV): 4.90Osc. strength : 3.62E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-5.4298	94a	0.3230	1.09
89a	-5.4298	97a	0.6919	1.23
89a	-5.4298	99a	0.8403	1.71
90a	-4.7380	96a	0.6638	2.19
90a	-4.7380	100a	0.9914	4.3
90a	-4.7380	102a	1.0614	2.55
90a	-4.7380	103a	1.1373	1.01
90a	-4.7380	107a	1.4680	1.42
91a	-4.7246	98a	0.8035	3.28
91a	-4.7246	99a	0.8403	3.44

Warning: Σc²_i < 50 %

25 singlet∆E (eV): 4.91Osc. strength : 8.27E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-4.7380	94a	0.3230	2.83
90a	-4.7380	95a	0.5854	13.21
90a	-4.7380	96a	0.6638	3.85
90a	-4.7380	98a	0.8035	11.45
90a	-4.7380	100a	0.9914	3.4
90a	-4.7380	101a	1.0084	5.94
90a	-4.7380	102a	1.0614	4.18
90a	-4.7380	103a	1.1373	4.74
90a	-4.7380	106a	1.4300	1.7
90a	-4.7380	107a	1.4680	4.75

26 singlet∆E (eV): 4.91Osc. strength : 5.09E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-4.7380	95a	0.5854	6.62
90a	-4.7380	96a	0.6638	3.15
90a	-4.7380	98a	0.8035	7.86
90a	-4.7380	102a	1.0614	1.79
90a	-4.7380	103a	1.1373	2.27
91a	-4.7246	95a	0.5854	5.37
91a	-4.7246	96a	0.6638	6.45
91a	-4.7246	97a	0.6919	1.68
91a	-4.7246	98a	0.8035	6.82
91a	-4.7246	99a	0.8403	1.71

Warning: Σc²_i < 50 %

27 singlet∆E (eV): 4.94Osc. strength : 4.80E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-4.7380	97a	0.6919	1.61
90a	-4.7380	98a	0.8035	1.45
90a	-4.7380	99a	0.8403	2.78
90a	-4.7380	102a	1.0614	1.9
91a	-4.7246	95a	0.5854	1.23
91a	-4.7246	96a	0.6638	2.2
91a	-4.7246	98a	0.8035	1.36
92a	-4.7208	94a	0.3230	1.01
92a	-4.7208	95a	0.5854	1.09
92a	-4.7208	96a	0.6638	14.84

Warning: Σc²_i < 50 %

28 singlet∆E (eV): 4.94Osc. strength : 3.80E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-4.7380	95a	0.5854	10.37
90a	-4.7380	96a	0.6638	24.9
90a	-4.7380	97a	0.6919	8.63
90a	-4.7380	98a	0.8035	4.24
90a	-4.7380	101a	1.0084	1.36
90a	-4.7380	102a	1.0614	23.53
90a	-4.7380	105a	1.3054	3.49
90a	-4.7380	106a	1.4300	5.28
90a	-4.7380	107a	1.4680	1.76
90a	-4.7380	109a	1.5966	1.04

29 singlet∆E (eV): 4.96Osc. strength : 2.79E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-4.7380	96a	0.6638	1.26
90a	-4.7380	97a	0.6919	44.65
90a	-4.7380	99a	0.8403	19.4
90a	-4.7380	100a	0.9914	2.71
90a	-4.7380	101a	1.0084	5.9
90a	-4.7380	102a	1.0614	5.09
90a	-4.7380	106a	1.4300	4.19
90a	-4.7380	107a	1.4680	1.43
91a	-4.7246	96a	0.6638	1.03
91a	-4.7246	97a	0.6919	1.73

30 singlet∆E (eV): 4.97Osc. strength : 1.96E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-4.7246	94a	0.3230	2.65
91a	-4.7246	95a	0.5854	3.79
91a	-4.7246	96a	0.6638	32.64
91a	-4.7246	97a	0.6919	7.08
91a	-4.7246	98a	0.8035	1.17
91a	-4.7246	99a	0.8403	15.22
91a	-4.7246	100a	0.9914	10.67
91a	-4.7246	101a	1.0084	5.86
91a	-4.7246	105a	1.3054	5.32
91a	-4.7246	109a	1.5966	3.63

31 singlet∆E (eV): 4.99Osc. strength : 2.93E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-4.7380	97a	0.6919	1.1
91a	-4.7246	95a	0.5854	4.46
91a	-4.7246	96a	0.6638	4.02
91a	-4.7246	98a	0.8035	48.53
91a	-4.7246	99a	0.8403	4.49
91a	-4.7246	101a	1.0084	1.6
91a	-4.7246	102a	1.0614	1.76
91a	-4.7246	103a	1.1373	5.5
91a	-4.7246	105a	1.3054	4.29
91a	-4.7246	108a	1.5480	1.17

32 singlet∆E (eV): 5.00Osc. strength : 2.82E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-5.4298	94a	0.3230	1.32
89a	-5.4298	97a	0.6919	2.33
89a	-5.4298	99a	0.8403	2.56
90a	-4.7380	100a	0.9914	1.65
91a	-4.7246	98a	0.8035	2.71
91a	-4.7246	100a	0.9914	1.58
92a	-4.7208	96a	0.6638	1.17
92a	-4.7208	99a	0.8403	8.57
92a	-4.7208	100a	0.9914	30.18
92a	-4.7208	103a	1.1373	7.68

33 singlet∆E (eV): 5.01Osc. strength : 1.57E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-4.7246	94a	0.3230	3.16
91a	-4.7246	96a	0.6638	3.31
91a	-4.7246	97a	0.6919	18.92
91a	-4.7246	99a	0.8403	6.55
91a	-4.7246	100a	0.9914	4.13
91a	-4.7246	101a	1.0084	9.67
91a	-4.7246	102a	1.0614	25.12
91a	-4.7246	103a	1.1373	1.7
91a	-4.7246	104a	1.2336	2.16
91a	-4.7246	105a	1.3054	1.44

34 singlet∆E (eV): 5.03Osc. strength : 2.04E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-5.4298	94a	0.3230	18.8
90a	-4.7380	96a	0.6638	3.02
90a	-4.7380	99a	0.8403	1.65
91a	-4.7246	98a	0.8035	3.22
92a	-4.7208	98a	0.8035	6.9
92a	-4.7208	101a	1.0084	3.77
92a	-4.7208	102a	1.0614	2.3
92a	-4.7208	103a	1.1373	1.06
93a	-4.4243	101a	1.0084	4.72
93a	-4.4243	102a	1.0614	3.39

Warning: Σc²_i < 50 %

35 singlet∆E (eV): 5.06Osc. strength : 5.10E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-5.4298	94a	0.3230	30.07
89a	-5.4298	101a	1.0084	1.25
90a	-4.7380	96a	0.6638	4.6
90a	-4.7380	98a	0.8035	15.1
90a	-4.7380	99a	0.8403	1.74
90a	-4.7380	101a	1.0084	5.35
90a	-4.7380	102a	1.0614	1.11
90a	-4.7380	103a	1.1373	1.03
90a	-4.7380	106a	1.4300	5.11
91a	-4.7246	98a	0.8035	1.13

36 singlet∆E (eV): 5.06Osc. strength : 9.07E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-5.4298	94a	0.3230	6.56
89a	-5.4298	101a	1.0084	1.08
90a	-4.7380	94a	0.3230	1.16
90a	-4.7380	96a	0.6638	3.12
90a	-4.7380	98a	0.8035	25.97
90a	-4.7380	99a	0.8403	2.67
90a	-4.7380	101a	1.0084	5.13
90a	-4.7380	106a	1.4300	4.37
92a	-4.7208	98a	0.8035	3.26
92a	-4.7208	100a	0.9914	1.63

37 singlet∆E (eV): 5.10Osc. strength : 2.44E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-5.4298	94a	0.3230	21.08
90a	-4.7380	98a	0.8035	1.03
90a	-4.7380	101a	1.0084	1.45
92a	-4.7208	100a	0.9914	2.6
92a	-4.7208	101a	1.0084	6.98
92a	-4.7208	105a	1.3054	1.62
93a	-4.4243	101a	1.0084	4.9
93a	-4.4243	102a	1.0614	5.53
93a	-4.4243	103a	1.1373	1.91
93a	-4.4243	104a	1.2336	9.05

38 singlet∆E (eV): 5.12Osc. strength : 6.96E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-5.4298	97a	0.6919	1.02
90a	-4.7380	103a	1.1373	1.21
91a	-4.7246	98a	0.8035	1.04
92a	-4.7208	98a	0.8035	2.86
92a	-4.7208	101a	1.0084	5.44
92a	-4.7208	102a	1.0614	3.73
92a	-4.7208	103a	1.1373	19.73
92a	-4.7208	104a	1.2336	2.28
92a	-4.7208	105a	1.3054	1.01
93a	-4.4243	100a	0.9914	4.73

Warning: Σc²_i < 50 %

39 singlet∆E (eV): 5.17Osc. strength : 4.10E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-5.7538	94a	0.3230	1.22
88a	-5.6817	94a	0.3230	13.52
89a	-5.4298	95a	0.5854	4.49
89a	-5.4298	97a	0.6919	1.01
90a	-4.7380	101a	1.0084	1.27
91a	-4.7246	99a	0.8403	1.65
91a	-4.7246	100a	0.9914	1.57
92a	-4.7208	100a	0.9914	2.49
92a	-4.7208	101a	1.0084	14.25
92a	-4.7208	103a	1.1373	6.61

Warning: Σc²_i < 50 %

40 singlet∆E (eV): 5.18Osc. strength : 3.91E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-4.7246	96a	0.6638	3.72
91a	-4.7246	97a	0.6919	2.72
91a	-4.7246	99a	0.8403	39.11
91a	-4.7246	100a	0.9914	24.33
91a	-4.7246	101a	1.0084	2.01
91a	-4.7246	103a	1.1373	8.86
91a	-4.7246	104a	1.2336	1
91a	-4.7246	105a	1.3054	3.26
92a	-4.7208	99a	0.8403	2.27
92a	-4.7208	100a	0.9914	3.19

41 singlet∆E (eV): 5.19Osc. strength : 2.00E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-5.6817	94a	0.3230	2.06
89a	-5.4298	94a	0.3230	1.01
90a	-4.7380	102a	1.0614	2.91
91a	-4.7246	102a	1.0614	1.37
92a	-4.7208	98a	0.8035	2.43
92a	-4.7208	102a	1.0614	23.99
92a	-4.7208	104a	1.2336	1.03
93a	-4.4243	102a	1.0614	1.2
93a	-4.4243	104a	1.2336	1.88
93a	-4.4243	105a	1.3054	2.4

Warning: Σc²_i < 50 %

42 singlet∆E (eV): 5.21Osc. strength : 2.29E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-5.7538	94a	0.3230	2.82
88a	-5.6817	94a	0.3230	37.14
89a	-5.4298	98a	0.8035	3.75
90a	-4.7380	101a	1.0084	1.08
92a	-4.7208	98a	0.8035	2.47
92a	-4.7208	101a	1.0084	3.3
92a	-4.7208	103a	1.1373	3.34
92a	-4.7208	104a	1.2336	1.52
92a	-4.7208	105a	1.3054	5.05
93a	-4.4243	103a	1.1373	2.43

43 singlet∆E (eV): 5.24Osc. strength : 1.15E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-5.7538	94a	0.3230	17.52
87a	-5.7538	96a	0.6638	1.38
88a	-5.6817	94a	0.3230	22.22
88a	-5.6817	96a	0.6638	1.75
89a	-5.4298	96a	0.6638	1.99
92a	-4.7208	100a	0.9914	1.56
92a	-4.7208	102a	1.0614	2.45
92a	-4.7208	104a	1.2336	2.81
92a	-4.7208	105a	1.3054	8.57
93a	-4.4243	104a	1.2336	2.41

44 singlet∆E (eV): 5.25Osc. strength : 7.92E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-5.9206	94a	0.3230	3.49
87a	-5.7538	94a	0.3230	22.13
88a	-5.6817	95a	0.5854	1.02
88a	-5.6817	96a	0.6638	1.51
89a	-5.4298	95a	0.5854	10.16
89a	-5.4298	96a	0.6638	1.37
89a	-5.4298	102a	1.0614	1.02
90a	-4.7380	100a	0.9914	3.2
90a	-4.7380	101a	1.0084	1.35
90a	-4.7380	102a	1.0614	1.22

Warning: Σc²_i < 50 %

45 singlet∆E (eV): 5.26Osc. strength : 3.87E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-5.9206	94a	0.3230	1.19
87a	-5.7538	94a	0.3230	6.97
89a	-5.4298	95a	0.5854	1.06
89a	-5.4298	96a	0.6638	1.14
89a	-5.4298	97a	0.6919	1.08
92a	-4.7208	100a	0.9914	4.8
92a	-4.7208	101a	1.0084	1.54
92a	-4.7208	102a	1.0614	2.76
92a	-4.7208	103a	1.1373	8.97
92a	-4.7208	105a	1.3054	2.63

Warning: Σc²_i < 50 %

46 singlet∆E (eV): 5.27Osc. strength : 1.46E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-5.9206	94a	0.3230	1.36
88a	-5.6817	94a	0.3230	1.6
89a	-5.4298	95a	0.5854	2.48
90a	-4.7380	96a	0.6638	5.61
90a	-4.7380	99a	0.8403	5.95
90a	-4.7380	100a	0.9914	41.76
90a	-4.7380	101a	1.0084	3.56
90a	-4.7380	102a	1.0614	5.71
90a	-4.7380	103a	1.1373	7.59
90a	-4.7380	104a	1.2336	2.66

47 singlet∆E (eV): 5.29Osc. strength : 4.78E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-5.9206	94a	0.3230	2.94
87a	-5.7538	94a	0.3230	1.09
89a	-5.4298	95a	0.5854	5.34
90a	-4.7380	96a	0.6638	1.21
90a	-4.7380	97a	0.6919	5.86
90a	-4.7380	99a	0.8403	9.07
90a	-4.7380	100a	0.9914	4.73
90a	-4.7380	101a	1.0084	9.36
90a	-4.7380	102a	1.0614	6.72
90a	-4.7380	103a	1.1373	14.96

48 singlet∆E (eV): 5.29Osc. strength : 1.04E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-5.9682	95a	0.5854	1.43
86a	-5.9206	94a	0.3230	5.12
87a	-5.7538	94a	0.3230	18.97
88a	-5.6817	96a	0.6638	1.37
89a	-5.4298	95a	0.5854	5.57
90a	-4.7380	99a	0.8403	1.29
90a	-4.7380	101a	1.0084	3.48
90a	-4.7380	102a	1.0614	4.18
90a	-4.7380	103a	1.1373	1.51
90a	-4.7380	104a	1.2336	7.11

49 singlet∆E (eV): 5.31Osc. strength : 1.36E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-4.7246	95a	0.5854	4.42
91a	-4.7246	97a	0.6919	1.06
91a	-4.7246	98a	0.8035	6.4
91a	-4.7246	99a	0.8403	1.08
91a	-4.7246	100a	0.9914	3.4
91a	-4.7246	101a	1.0084	36.98
91a	-4.7246	102a	1.0614	1.14
91a	-4.7246	103a	1.1373	11.88
91a	-4.7246	104a	1.2336	6.18
91a	-4.7246	105a	1.3054	3.66

50 singlet∆E (eV): 5.31Osc. strength : 4.17E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-5.9206	94a	0.3230	4.72
89a	-5.4298	95a	0.5854	11.24
89a	-5.4298	98a	0.8035	1.26
89a	-5.4298	102a	1.0614	1.77
90a	-4.7380	103a	1.1373	2.09
90a	-4.7380	107a	1.4680	1.99
92a	-4.7208	101a	1.0084	6.7
92a	-4.7208	104a	1.2336	13.07
92a	-4.7208	106a	1.4300	2.99
92a	-4.7208	107a	1.4680	21.15

51 singlet∆E (eV): 5.36Osc. strength : 5.46E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-5.9682	94a	0.3230	2.02
89a	-5.4298	96a	0.6638	1.27
89a	-5.4298	97a	0.6919	12.54
91a	-4.7246	96a	0.6638	1.41
91a	-4.7246	97a	0.6919	2.83
91a	-4.7246	98a	0.8035	2.08
91a	-4.7246	99a	0.8403	1.05
91a	-4.7246	100a	0.9914	1.86
91a	-4.7246	103a	1.1373	17.62
91a	-4.7246	105a	1.3054	23.75

52 singlet∆E (eV): 5.37Osc. strength : 1.17E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-5.4298	96a	0.6638	3.92
89a	-5.4298	97a	0.6919	31.27
90a	-4.7380	101a	1.0084	2.24
90a	-4.7380	103a	1.1373	1.3
90a	-4.7380	105a	1.3054	1.17
91a	-4.7246	100a	0.9914	1.52
91a	-4.7246	103a	1.1373	3.11
91a	-4.7246	105a	1.3054	1.58
92a	-4.7208	100a	0.9914	2.18
92a	-4.7208	101a	1.0084	3.06

53 singlet∆E (eV): 5.38Osc. strength : 8.90E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-5.9682	94a	0.3230	13
86a	-5.9206	94a	0.3230	6.45
86a	-5.9206	95a	0.5854	1.4
87a	-5.7538	95a	0.5854	4.54
88a	-5.6817	95a	0.5854	4
88a	-5.6817	96a	0.6638	2.04
89a	-5.4298	95a	0.5854	3.95
89a	-5.4298	97a	0.6919	1.73
90a	-4.7380	101a	1.0084	1.33
90a	-4.7380	104a	1.2336	1.47

Warning: Σc²_i < 50 %

54 singlet∆E (eV): 5.40Osc. strength : 4.30E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-5.9682	94a	0.3230	5.32
85a	-5.9682	95a	0.5854	1.35
86a	-5.9206	94a	0.3230	1.51
87a	-5.7538	94a	0.3230	1.11
89a	-5.4298	95a	0.5854	5.89
89a	-5.4298	102a	1.0614	1.2
90a	-4.7380	103a	1.1373	1.87
90a	-4.7380	104a	1.2336	2.11
90a	-4.7380	105a	1.3054	1.86
90a	-4.7380	106a	1.4300	2.04

Warning: Σc²_i < 50 %

55 singlet∆E (eV): 5.41Osc. strength : 4.46E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-5.9682	94a	0.3230	12.93
85a	-5.9682	95a	0.5854	1.16
86a	-5.9206	94a	0.3230	1.18
87a	-5.7538	95a	0.5854	3.55
88a	-5.6817	95a	0.5854	1.9
89a	-5.4298	96a	0.6638	5.67
89a	-5.4298	97a	0.6919	9.04
90a	-4.7380	95a	0.5854	1.32
90a	-4.7380	101a	1.0084	5.76
90a	-4.7380	102a	1.0614	1.38

Warning: Σc²_i < 50 %

56 singlet∆E (eV): 5.43Osc. strength : 1.66E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-5.9682	94a	0.3230	9.23
86a	-5.9206	94a	0.3230	4.5
87a	-5.7538	95a	0.5854	1.02
88a	-5.6817	95a	0.5854	4.39
89a	-5.4298	97a	0.6919	2.67
90a	-4.7380	101a	1.0084	5.01
90a	-4.7380	104a	1.2336	1.18
90a	-4.7380	105a	1.3054	3.67
90a	-4.7380	106a	1.4300	6.1
90a	-4.7380	112a	1.9961	1.3

Warning: Σc²_i < 50 %

57 singlet∆E (eV): 5.43Osc. strength : 2.97E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-6.2148	99a	0.8403	1.05
89a	-5.4298	95a	0.5854	3.25
89a	-5.4298	96a	0.6638	1.87
89a	-5.4298	97a	0.6919	2.88
90a	-4.7380	105a	1.3054	1.67
92a	-4.7208	100a	0.9914	3.86
92a	-4.7208	102a	1.0614	1.55
92a	-4.7208	103a	1.1373	11.84
92a	-4.7208	104a	1.2336	9.6
92a	-4.7208	105a	1.3054	5.53

Warning: Σc²_i < 50 %

58 singlet∆E (eV): 5.45Osc. strength : 4.79E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-6.2148	97a	0.6919	1.86
83a	-6.2148	99a	0.8403	4.35
83a	-6.2148	103a	1.1373	1.77
84a	-6.1721	97a	0.6919	1.66
84a	-6.1721	99a	0.8403	1.21
90a	-4.7380	98a	0.8035	2.53
90a	-4.7380	101a	1.0084	10.16
90a	-4.7380	102a	1.0614	1.08
90a	-4.7380	105a	1.3054	15.51
90a	-4.7380	106a	1.4300	20.03

59 singlet∆E (eV): 5.46Osc. strength : 1.53E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-6.2148	97a	0.6919	5.59
83a	-6.2148	99a	0.8403	8.84
83a	-6.2148	103a	1.1373	1.34
84a	-6.1721	97a	0.6919	5.02
84a	-6.1721	100a	0.9914	5.94
84a	-6.1721	103a	1.1373	5.87
85a	-5.9682	94a	0.3230	1.83
85a	-5.9682	97a	0.6919	5.74
85a	-5.9682	99a	0.8403	4.32
86a	-5.9206	97a	0.6919	1.05

Warning: Σc²_i < 50 %

60 singlet∆E (eV): 5.47Osc. strength : 4.17E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-6.2148	97a	0.6919	4.25
83a	-6.2148	99a	0.8403	9.39
83a	-6.2148	100a	0.9914	2.06
83a	-6.2148	103a	1.1373	3.63
84a	-6.1721	97a	0.6919	7.63
84a	-6.1721	99a	0.8403	4.15
84a	-6.1721	100a	0.9914	1.24
85a	-5.9682	99a	0.8403	1.06
87a	-5.7538	97a	0.6919	2.01
87a	-5.7538	99a	0.8403	1.95

Warning: Σc²_i < 50 %

61 singlet∆E (eV): 5.48Osc. strength : 6.54E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-6.1721	97a	0.6919	1.65
87a	-5.7538	97a	0.6919	1.2
88a	-5.6817	96a	0.6638	1.84
88a	-5.6817	97a	0.6919	8.87
88a	-5.6817	99a	0.8403	1.83
89a	-5.4298	96a	0.6638	4.77
89a	-5.4298	100a	0.9914	2.52
89a	-5.4298	102a	1.0614	3.06
90a	-4.7380	104a	1.2336	2.05
91a	-4.7246	100a	0.9914	1.65

Warning: Σc²_i < 50 %

62 singlet∆E (eV): 5.49Osc. strength : 1.70E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-6.1721	97a	0.6919	6.48
84a	-6.1721	99a	0.8403	3.19
84a	-6.1721	100a	0.9914	2.8
84a	-6.1721	103a	1.1373	2.83
85a	-5.9682	100a	0.9914	1.14
85a	-5.9682	103a	1.1373	1.21
89a	-5.4298	96a	0.6638	1.2
90a	-4.7380	105a	1.3054	4.5
90a	-4.7380	106a	1.4300	3.42
91a	-4.7246	102a	1.0614	4.5

Warning: Σc²_i < 50 %

63 singlet∆E (eV): 5.50Osc. strength : 1.56E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-6.2148	99a	0.8403	1.14
89a	-5.4298	99a	0.8403	1.98
90a	-4.7380	100a	0.9914	6.42
90a	-4.7380	102a	1.0614	8.1
90a	-4.7380	103a	1.1373	12.04
90a	-4.7380	104a	1.2336	26.6
90a	-4.7380	105a	1.3054	20.05
90a	-4.7380	106a	1.4300	2.89
91a	-4.7246	104a	1.2336	1.8
92a	-4.7208	104a	1.2336	1.06

64 singlet∆E (eV): 5.50Osc. strength : 1.06E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-5.7538	97a	0.6919	1.09
88a	-5.6817	97a	0.6919	1.53
88a	-5.6817	99a	0.8403	1.67
89a	-5.4298	96a	0.6638	1.75
89a	-5.4298	97a	0.6919	1.04
89a	-5.4298	98a	0.8035	2.47
89a	-5.4298	99a	0.8403	5.61
89a	-5.4298	100a	0.9914	1.11
90a	-4.7380	106a	1.4300	2.1
90a	-4.7380	108a	1.5480	1.76

Warning: Σc²_i < 50 %

65 singlet∆E (eV): 5.53Osc. strength : 1.71E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-6.1721	97a	0.6919	2.1
84a	-6.1721	99a	0.8403	1.22
84a	-6.1721	100a	0.9914	1.06
85a	-5.9682	95a	0.5854	1.19
86a	-5.9206	94a	0.3230	4.29
89a	-5.4298	95a	0.5854	6.43
89a	-5.4298	96a	0.6638	9.93
89a	-5.4298	97a	0.6919	4.78
89a	-5.4298	98a	0.8035	2.41
89a	-5.4298	100a	0.9914	1.93

Warning: Σc²_i < 50 %

66 singlet∆E (eV): 5.53Osc. strength : 1.71E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-5.9206	94a	0.3230	5.2
87a	-5.7538	94a	0.3230	2.14
88a	-5.6817	99a	0.8403	2.54
89a	-5.4298	95a	0.5854	1.16
89a	-5.4298	96a	0.6638	17.5
89a	-5.4298	99a	0.8403	44.28
91a	-4.7246	108a	1.5480	2.82
92a	-4.7208	103a	1.1373	2.69

67 singlet∆E (eV): 5.55Osc. strength : 7.43E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-5.6817	97a	0.6919	1.12
89a	-5.4298	96a	0.6638	1.61
91a	-4.7246	100a	0.9914	1.31
91a	-4.7246	102a	1.0614	8.32
91a	-4.7246	103a	1.1373	3.67
91a	-4.7246	104a	1.2336	3.97
91a	-4.7246	106a	1.4300	16.67
91a	-4.7246	107a	1.4680	29.08
91a	-4.7246	108a	1.5480	11.27
91a	-4.7246	109a	1.5966	4.67

68 singlet∆E (eV): 5.55Osc. strength : 1.89E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-6.1721	97a	0.6919	1.26
84a	-6.1721	100a	0.9914	1.04
85a	-5.9682	94a	0.3230	1.4
86a	-5.9206	94a	0.3230	11.6
87a	-5.7538	97a	0.6919	3.42
88a	-5.6817	97a	0.6919	11.83
89a	-5.4298	95a	0.5854	8.99
89a	-5.4298	96a	0.6638	8.35
89a	-5.4298	100a	0.9914	1.29
89a	-5.4298	102a	1.0614	3.52

69 singlet∆E (eV): 5.56Osc. strength : 2.91E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-5.9682	94a	0.3230	4.58
85a	-5.9682	95a	0.5854	1.68
86a	-5.9206	94a	0.3230	11.78
86a	-5.9206	97a	0.6919	1.38
87a	-5.7538	94a	0.3230	2.75
87a	-5.7538	97a	0.6919	1.03
88a	-5.6817	94a	0.3230	1.13
88a	-5.6817	95a	0.5854	1.23
89a	-5.4298	95a	0.5854	11.25
89a	-5.4298	96a	0.6638	7.39

Warning: Σc²_i < 50 %

70 singlet∆E (eV): 5.57Osc. strength : 7.59E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-5.9682	94a	0.3230	1.39
86a	-5.9206	94a	0.3230	2.31
89a	-5.4298	95a	0.5854	1.09
89a	-5.4298	96a	0.6638	2.61
89a	-5.4298	98a	0.8035	1.31
90a	-4.7380	102a	1.0614	2.58
90a	-4.7380	103a	1.1373	3.73
90a	-4.7380	107a	1.4680	28.73
90a	-4.7380	108a	1.5480	2.19
90a	-4.7380	110a	1.8417	1.01

Warning: Σc²_i < 50 %

71 singlet∆E (eV): 5.58Osc. strength : 1.35E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-5.6817	97a	0.6919	3.72
89a	-5.4298	96a	0.6638	7.46
89a	-5.4298	97a	0.6919	1.44
90a	-4.7380	100a	0.9914	1.78
90a	-4.7380	102a	1.0614	2.38
90a	-4.7380	103a	1.1373	3.63
90a	-4.7380	107a	1.4680	25.84
90a	-4.7380	110a	1.8417	1.18
91a	-4.7246	105a	1.3054	2.26
91a	-4.7246	107a	1.4680	7

72 singlet∆E (eV): 5.60Osc. strength : 5.18E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-6.2148	94a	0.3230	2.89
84a	-6.1721	94a	0.3230	3.62
84a	-6.1721	95a	0.5854	1.47
85a	-5.9682	94a	0.3230	1.45
86a	-5.9206	94a	0.3230	1.28
87a	-5.7538	95a	0.5854	2.86
87a	-5.7538	97a	0.6919	1.12
88a	-5.6817	94a	0.3230	1.88
88a	-5.6817	96a	0.6638	6.11
88a	-5.6817	97a	0.6919	3.78

Warning: Σc²_i < 50 %

73 singlet∆E (eV): 5.61Osc. strength : 3.74E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-6.2148	94a	0.3230	3.69
87a	-5.7538	94a	0.3230	1.18
87a	-5.7538	95a	0.5854	4.02
87a	-5.7538	97a	0.6919	2.36
87a	-5.7538	99a	0.8403	2.16
88a	-5.6817	94a	0.3230	1.8
88a	-5.6817	95a	0.5854	3.51
88a	-5.6817	96a	0.6638	7.83
88a	-5.6817	97a	0.6919	6.98
88a	-5.6817	102a	1.0614	1.73

Warning: Σc²_i < 50 %

74 singlet∆E (eV): 5.62Osc. strength : 1.04E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-5.7538	94a	0.3230	4.36
87a	-5.7538	95a	0.5854	1.59
88a	-5.6817	95a	0.5854	13.81
88a	-5.6817	96a	0.6638	2.39
88a	-5.6817	102a	1.0614	1.61
89a	-5.4298	98a	0.8035	43.43
89a	-5.4298	99a	0.8403	1.04
92a	-4.7208	108a	1.5480	3.22
93a	-4.4243	110a	1.8417	4.43

75 singlet∆E (eV): 5.64Osc. strength : 1.47E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-6.1721	94a	0.3230	3.59
84a	-6.1721	95a	0.5854	1.02
84a	-6.1721	97a	0.6919	1.07
85a	-5.9682	94a	0.3230	2.39
86a	-5.9206	94a	0.3230	4.72
87a	-5.7538	95a	0.5854	1.52
87a	-5.7538	102a	1.0614	1.74
88a	-5.6817	94a	0.3230	1.03
88a	-5.6817	95a	0.5854	38.51
88a	-5.6817	100a	0.9914	1.98

76 singlet∆E (eV): 5.65Osc. strength : 1.59E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-5.7538	97a	0.6919	1.34
87a	-5.7538	99a	0.8403	1.23
88a	-5.6817	95a	0.5854	1.13
88a	-5.6817	97a	0.6919	3.08
89a	-5.4298	105a	1.3054	1.41
90a	-4.7380	104a	1.2336	1.81
90a	-4.7380	107a	1.4680	5.49
90a	-4.7380	108a	1.5480	37.77
90a	-4.7380	109a	1.5966	1.25
90a	-4.7380	110a	1.8417	1.55

77 singlet∆E (eV): 5.66Osc. strength : 2.31E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-6.2148	94a	0.3230	2.04
85a	-5.9682	94a	0.3230	3.37
85a	-5.9682	95a	0.5854	1.22
87a	-5.7538	95a	0.5854	1.89
88a	-5.6817	96a	0.6638	1.72
89a	-5.4298	98a	0.8035	2.53
89a	-5.4298	103a	1.1373	1.71
89a	-5.4298	105a	1.3054	1.39
90a	-4.7380	108a	1.5480	1.5
91a	-4.7246	108a	1.5480	1.07

Warning: Σc²_i < 50 %

78 singlet∆E (eV): 5.67Osc. strength : 3.97E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-6.1721	94a	0.3230	11.14
84a	-6.1721	97a	0.6919	1.16
85a	-5.9682	94a	0.3230	3.01
85a	-5.9682	95a	0.5854	1.33
85a	-5.9682	97a	0.6919	1.59
87a	-5.7538	96a	0.6638	6.1
87a	-5.7538	99a	0.8403	8.11
88a	-5.6817	96a	0.6638	21.63
88a	-5.6817	97a	0.6919	12.13
89a	-5.4298	100a	0.9914	2.57

79 singlet∆E (eV): 5.69Osc. strength : 5.04E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-6.2148	94a	0.3230	11.72
83a	-6.2148	95a	0.5854	3.06
84a	-6.1721	94a	0.3230	1.56
85a	-5.9682	94a	0.3230	4.27
85a	-5.9682	95a	0.5854	2.12
87a	-5.7538	95a	0.5854	23.83
87a	-5.7538	97a	0.6919	1.08
87a	-5.7538	98a	0.8035	1.44
88a	-5.6817	95a	0.5854	1.8
88a	-5.6817	96a	0.6638	2.74

80 singlet∆E (eV): 5.69Osc. strength : 2.69E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-6.2148	94a	0.3230	2.35
83a	-6.2148	97a	0.6919	3.32
83a	-6.2148	99a	0.8403	2.4
84a	-6.1721	97a	0.6919	1.12
85a	-5.9682	97a	0.6919	1.12
86a	-5.9206	96a	0.6638	1.26
86a	-5.9206	97a	0.6919	2.04
86a	-5.9206	102a	1.0614	1.46
86a	-5.9206	103a	1.1373	1.06
87a	-5.7538	96a	0.6638	1.81

Warning: Σc²_i < 50 %

81 singlet∆E (eV): 5.70Osc. strength : 2.28E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-5.9206	96a	0.6638	2.09
86a	-5.9206	97a	0.6919	3.86
87a	-5.7538	95a	0.5854	1.28
87a	-5.7538	96a	0.6638	13.18
87a	-5.7538	97a	0.6919	6.77
87a	-5.7538	99a	0.8403	1.32
88a	-5.6817	97a	0.6919	2.15
88a	-5.6817	98a	0.8035	10.68
88a	-5.6817	99a	0.8403	1.28
88a	-5.6817	100a	0.9914	1.56

Warning: Σc²_i < 50 %

82 singlet∆E (eV): 5.71Osc. strength : 2.54E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-6.1721	94a	0.3230	3.24
87a	-5.7538	95a	0.5854	2.56
87a	-5.7538	96a	0.6638	1.51
87a	-5.7538	97a	0.6919	15.21
88a	-5.6817	95a	0.5854	2.02
88a	-5.6817	96a	0.6638	1.23
88a	-5.6817	99a	0.8403	6.78
89a	-5.4298	100a	0.9914	8.16
89a	-5.4298	102a	1.0614	7.09
90a	-4.7380	108a	1.5480	5.23

83 singlet∆E (eV): 5.72Osc. strength : 2.83E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-6.2148	95a	0.5854	1.6
84a	-6.1721	94a	0.3230	23.13
84a	-6.1721	95a	0.5854	1.44
84a	-6.1721	96a	0.6638	1.24
85a	-5.9682	95a	0.5854	2.62
86a	-5.9206	94a	0.3230	1.29
86a	-5.9206	95a	0.5854	1.16
87a	-5.7538	94a	0.3230	1.05
87a	-5.7538	95a	0.5854	10.47
87a	-5.7538	96a	0.6638	7.83

84 singlet∆E (eV): 5.73Osc. strength : 6.07E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-6.1721	94a	0.3230	1.29
87a	-5.7538	98a	0.8035	1.32
88a	-5.6817	98a	0.8035	2.34
91a	-4.7246	101a	1.0084	1.98
91a	-4.7246	103a	1.1373	1.98
91a	-4.7246	105a	1.3054	1.44
91a	-4.7246	106a	1.4300	24.39
91a	-4.7246	108a	1.5480	5.83
91a	-4.7246	109a	1.5966	13.39
91a	-4.7246	110a	1.8417	3.36

85 singlet∆E (eV): 5.74Osc. strength : 9.51E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-6.2148	94a	0.3230	9.98
83a	-6.2148	95a	0.5854	2.08
86a	-5.9206	95a	0.5854	6.46
86a	-5.9206	97a	0.6919	1.26
87a	-5.7538	95a	0.5854	5.97
87a	-5.7538	97a	0.6919	2
87a	-5.7538	98a	0.8035	9.16
87a	-5.7538	102a	1.0614	1.07
88a	-5.6817	96a	0.6638	1.7
88a	-5.6817	98a	0.8035	8.78

Warning: Σc²_i < 50 %

86 singlet∆E (eV): 5.74Osc. strength : 1.07E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-6.2148	94a	0.3230	6.49
84a	-6.1721	94a	0.3230	2.46
84a	-6.1721	95a	0.5854	1.14
86a	-5.9206	95a	0.5854	5.05
86a	-5.9206	97a	0.6919	1.32
87a	-5.7538	95a	0.5854	2.74
89a	-5.4298	99a	0.8403	1.11
89a	-5.4298	101a	1.0084	2.76
91a	-4.7246	106a	1.4300	8.16
91a	-4.7246	108a	1.5480	1.59

Warning: Σc²_i < 50 %

87 singlet∆E (eV): 5.76Osc. strength : 4.96E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-6.1721	94a	0.3230	5.01
85a	-5.9682	96a	0.6638	1.11
85a	-5.9682	97a	0.6919	1.98
85a	-5.9682	99a	0.8403	1.65
86a	-5.9206	96a	0.6638	2.19
86a	-5.9206	97a	0.6919	22.86
87a	-5.7538	99a	0.8403	2.05
88a	-5.6817	98a	0.8035	5.39
88a	-5.6817	99a	0.8403	6.31
88a	-5.6817	100a	0.9914	1.33

Warning: Σc²_i < 50 %

88 singlet∆E (eV): 5.77Osc. strength : 3.86E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-6.2148	94a	0.3230	1.41
86a	-5.9206	96a	0.6638	1.84
86a	-5.9206	97a	0.6919	2.59
87a	-5.7538	96a	0.6638	10.32
87a	-5.7538	97a	0.6919	7.11
87a	-5.7538	98a	0.8035	3.34
87a	-5.7538	99a	0.8403	2.58
88a	-5.6817	96a	0.6638	5.35
88a	-5.6817	98a	0.8035	12.42
88a	-5.6817	99a	0.8403	4.94

89 singlet∆E (eV): 5.78Osc. strength : 8.07E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-5.9206	97a	0.6919	5.79
87a	-5.7538	96a	0.6638	4.07
87a	-5.7538	97a	0.6919	1.23
89a	-5.4298	100a	0.9914	5.42
89a	-5.4298	101a	1.0084	2.85
89a	-5.4298	102a	1.0614	2.5
90a	-4.7380	102a	1.0614	1.02
90a	-4.7380	105a	1.3054	7.36
90a	-4.7380	109a	1.5966	21.89
90a	-4.7380	111a	1.9082	1.76

90 singlet∆E (eV): 5.79Osc. strength : 3.26E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-6.2148	94a	0.3230	1.17
85a	-5.9682	94a	0.3230	1.05
85a	-5.9682	97a	0.6919	1.15
86a	-5.9206	97a	0.6919	3.75
87a	-5.7538	96a	0.6638	4.45
87a	-5.7538	100a	0.9914	3.96
87a	-5.7538	102a	1.0614	2.46
88a	-5.6817	96a	0.6638	3.56
88a	-5.6817	98a	0.8035	16.99
88a	-5.6817	103a	1.1373	1.51

Warning: Σc²_i < 50 %

91 singlet∆E (eV): 5.79Osc. strength : 1.38E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-6.2148	94a	0.3230	1.2
86a	-5.9206	97a	0.6919	3.7
86a	-5.9206	98a	0.8035	1.19
88a	-5.6817	98a	0.8035	3.15
89a	-5.4298	100a	0.9914	3.89
89a	-5.4298	101a	1.0084	3.87
89a	-5.4298	102a	1.0614	7.12
90a	-4.7380	105a	1.3054	5.77
90a	-4.7380	106a	1.4300	1.78
90a	-4.7380	109a	1.5966	27.63

92 singlet∆E (eV): 5.80Osc. strength : 2.50E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-5.9682	102a	1.0614	1.53
86a	-5.9206	96a	0.6638	4.02
86a	-5.9206	97a	0.6919	8.67
86a	-5.9206	98a	0.8035	2.87
86a	-5.9206	99a	0.8403	8.62
86a	-5.9206	101a	1.0084	1.07
87a	-5.7538	95a	0.5854	2.5
87a	-5.7538	97a	0.6919	2.76
88a	-5.6817	99a	0.8403	7.09
89a	-5.4298	100a	0.9914	5.47

Warning: Σc²_i < 50 %

93 singlet∆E (eV): 5.81Osc. strength : 2.47E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-5.9206	97a	0.6919	3.89
86a	-5.9206	99a	0.8403	3.11
87a	-5.7538	96a	0.6638	5.87
87a	-5.7538	97a	0.6919	2.85
87a	-5.7538	99a	0.8403	1.13
88a	-5.6817	96a	0.6638	1.68
88a	-5.6817	98a	0.8035	7.18
88a	-5.6817	102a	1.0614	1.6
89a	-5.4298	100a	0.9914	5.97
89a	-5.4298	102a	1.0614	2.26

Warning: Σc²_i < 50 %

94 singlet∆E (eV): 5.82Osc. strength : 1.78E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-6.4793	107a	1.4680	1.09
83a	-6.2148	94a	0.3230	5.88
85a	-5.9682	102a	1.0614	1.16
86a	-5.9206	95a	0.5854	3
86a	-5.9206	98a	0.8035	1.93
87a	-5.7538	95a	0.5854	1.84
87a	-5.7538	97a	0.6919	1.91
87a	-5.7538	98a	0.8035	4.79
87a	-5.7538	99a	0.8403	5.48
87a	-5.7538	102a	1.0614	1.96

Warning: Σc²_i < 50 %

95 singlet∆E (eV): 5.83Osc. strength : 3.91E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-6.1721	94a	0.3230	3.06
85a	-5.9682	97a	0.6919	1.22
86a	-5.9206	94a	0.3230	1.6
87a	-5.7538	96a	0.6638	12.1
87a	-5.7538	100a	0.9914	5.08
87a	-5.7538	102a	1.0614	5.92
88a	-5.6817	96a	0.6638	1.2
88a	-5.6817	97a	0.6919	6.22
88a	-5.6817	98a	0.8035	1.63
88a	-5.6817	99a	0.8403	14.73

96 singlet∆E (eV): 5.84Osc. strength : 6.07E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-5.9206	95a	0.5854	10.86
87a	-5.7538	96a	0.6638	1.56
87a	-5.7538	98a	0.8035	41.06
87a	-5.7538	99a	0.8403	3.26
88a	-5.6817	96a	0.6638	1.47
88a	-5.6817	102a	1.0614	1.9
88a	-5.6817	103a	1.1373	1.85
88a	-5.6817	104a	1.2336	1.08
89a	-5.4298	100a	0.9914	1.59
89a	-5.4298	101a	1.0084	1.48

97 singlet∆E (eV): 5.86Osc. strength : 1.15E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-6.2148	94a	0.3230	5.55
84a	-6.1721	94a	0.3230	1.91
85a	-5.9682	94a	0.3230	3.11
85a	-5.9682	95a	0.5854	1.61
85a	-5.9682	97a	0.6919	2.22
86a	-5.9206	94a	0.3230	1.05
86a	-5.9206	95a	0.5854	7.85
86a	-5.9206	97a	0.6919	1.45
87a	-5.7538	95a	0.5854	4.92
87a	-5.7538	96a	0.6638	1.3

Warning: Σc²_i < 50 %

98 singlet∆E (eV): 5.88Osc. strength : 7.22E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-6.4793	97a	0.6919	1.83
82a	-6.4793	99a	0.8403	1.24
83a	-6.2148	100a	0.9914	1.64
83a	-6.2148	102a	1.0614	2.28
83a	-6.2148	107a	1.4680	2.5
84a	-6.1721	94a	0.3230	1.48
84a	-6.1721	99a	0.8403	1.34
84a	-6.1721	102a	1.0614	8.44
84a	-6.1721	103a	1.1373	1.17
84a	-6.1721	104a	1.2336	1.36

Warning: Σc²_i < 50 %

99 singlet∆E (eV): 5.88Osc. strength : 7.61E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	103a	1.1373	1.22
82a	-6.4793	97a	0.6919	1.53
82a	-6.4793	99a	0.8403	1.56
82a	-6.4793	107a	1.4680	1.59
83a	-6.2148	94a	0.3230	2.28
83a	-6.2148	100a	0.9914	2.1
83a	-6.2148	102a	1.0614	7.38
83a	-6.2148	103a	1.1373	3.44
83a	-6.2148	104a	1.2336	2.12
83a	-6.2148	107a	1.4680	4.52

Warning: Σc²_i < 50 %

100 singlet∆E (eV): 5.89Osc. strength : 1.13E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-6.1721	102a	1.0614	3.21
84a	-6.1721	107a	1.4680	2.34
85a	-5.9682	102a	1.0614	1.54
86a	-5.9206	95a	0.5854	1.93
86a	-5.9206	96a	0.6638	8.6
86a	-5.9206	99a	0.8403	2.92
86a	-5.9206	102a	1.0614	1.51
87a	-5.7538	99a	0.8403	1.5
87a	-5.7538	102a	1.0614	2.27
88a	-5.6817	100a	0.9914	1.84

Warning: Σc²_i < 50 %

101 singlet∆E (eV): 5.91Osc. strength : 3.65E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-6.1721	102a	1.0614	10.75
84a	-6.1721	103a	1.1373	1.47
84a	-6.1721	104a	1.2336	1.72
84a	-6.1721	105a	1.3054	2.6
84a	-6.1721	107a	1.4680	6.69
85a	-5.9682	95a	0.5854	1.16
85a	-5.9682	96a	0.6638	1.01
85a	-5.9682	97a	0.6919	5.31
85a	-5.9682	98a	0.8035	1.72
85a	-5.9682	102a	1.0614	2.11

Warning: Σc²_i < 50 %

102 singlet∆E (eV): 5.92Osc. strength : 2.76E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-6.4793	97a	0.6919	2.16
82a	-6.4793	99a	0.8403	2
86a	-5.9206	96a	0.6638	3
86a	-5.9206	97a	0.6919	2.71
86a	-5.9206	99a	0.8403	3.15
87a	-5.7538	96a	0.6638	1.4
87a	-5.7538	99a	0.8403	3.36
87a	-5.7538	100a	0.9914	4.93
88a	-5.6817	100a	0.9914	4.46
88a	-5.6817	103a	1.1373	6.5

Warning: Σc²_i < 50 %

103 singlet∆E (eV): 5.92Osc. strength : 9.18E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-6.2148	94a	0.3230	3.02
83a	-6.2148	95a	0.5854	1.01
85a	-5.9682	95a	0.5854	1.12
86a	-5.9206	94a	0.3230	2.13
86a	-5.9206	95a	0.5854	24.9
86a	-5.9206	97a	0.6919	1.49
86a	-5.9206	98a	0.8035	4.59
87a	-5.7538	98a	0.8035	7.11
88a	-5.6817	98a	0.8035	2.47
88a	-5.6817	100a	0.9914	1.13

Warning: Σc²_i < 50 %

104 singlet∆E (eV): 5.93Osc. strength : 2.93E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-5.9206	95a	0.5854	3.37
87a	-5.7538	97a	0.6919	1.76
87a	-5.7538	99a	0.8403	2.32
87a	-5.7538	100a	0.9914	1.16
87a	-5.7538	102a	1.0614	1.22
88a	-5.6817	100a	0.9914	5.41
89a	-5.4298	103a	1.1373	1.07
90a	-4.7380	110a	1.8417	3.43
90a	-4.7380	112a	1.9961	1.58
91a	-4.7246	110a	1.8417	1.95

Warning: Σc²_i < 50 %

105 singlet∆E (eV): 5.93Osc. strength : 1.06E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-6.1721	102a	1.0614	1.4
85a	-5.9682	94a	0.3230	3.36
85a	-5.9682	95a	0.5854	23.8
85a	-5.9682	99a	0.8403	1.14
86a	-5.9206	95a	0.5854	4.44
86a	-5.9206	96a	0.6638	2.74
87a	-5.7538	99a	0.8403	5.21
87a	-5.7538	101a	1.0084	1.24
88a	-5.6817	101a	1.0084	1.66
89a	-5.4298	103a	1.1373	1.25

Warning: Σc²_i < 50 %

106 singlet∆E (eV): 5.94Osc. strength : 1.51E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-6.2148	95a	0.5854	1.23
84a	-6.1721	94a	0.3230	2.61
85a	-5.9682	94a	0.3230	1.61
85a	-5.9682	95a	0.5854	23.01
86a	-5.9206	94a	0.3230	1.03
87a	-5.7538	98a	0.8035	1.59
87a	-5.7538	99a	0.8403	1.16
87a	-5.7538	101a	1.0084	1.52
88a	-5.6817	100a	0.9914	2.29
88a	-5.6817	101a	1.0084	1.8

Warning: Σc²_i < 50 %

107 singlet∆E (eV): 5.94Osc. strength : 3.38E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-6.4793	94a	0.3230	1.1
82a	-6.4793	102a	1.0614	1.4
84a	-6.1721	107a	1.4680	1.07
85a	-5.9682	97a	0.6919	1.33
85a	-5.9682	102a	1.0614	1.4
86a	-5.9206	96a	0.6638	9.99
87a	-5.7538	97a	0.6919	1.14
87a	-5.7538	99a	0.8403	3.43
87a	-5.7538	100a	0.9914	2.32
87a	-5.7538	102a	1.0614	7.82

Warning: Σc²_i < 50 %

108 singlet∆E (eV): 5.97Osc. strength : 1.65E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-6.4793	94a	0.3230	1.23
84a	-6.1721	102a	1.0614	1.83
85a	-5.9682	95a	0.5854	3.05
85a	-5.9682	96a	0.6638	4.46
85a	-5.9682	98a	0.8035	1.15
86a	-5.9206	96a	0.6638	2.35
86a	-5.9206	98a	0.8035	2.62
86a	-5.9206	101a	1.0084	1.31
87a	-5.7538	97a	0.6919	1.08
87a	-5.7538	99a	0.8403	1.13

Warning: Σc²_i < 50 %

109 singlet∆E (eV): 5.97Osc. strength : 4.62E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-5.9682	94a	0.3230	3.52
85a	-5.9682	95a	0.5854	1.74
85a	-5.9682	96a	0.6638	19.47
85a	-5.9682	97a	0.6919	7.83
85a	-5.9682	98a	0.8035	8
85a	-5.9682	99a	0.8403	1.8
87a	-5.7538	98a	0.8035	1.3
87a	-5.7538	102a	1.0614	2.21
87a	-5.7538	103a	1.1373	1.16
88a	-5.6817	102a	1.0614	3.12

110 singlet∆E (eV): 5.98Osc. strength : 6.86E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-6.4793	94a	0.3230	2.04
83a	-6.2148	94a	0.3230	1.2
84a	-6.1721	102a	1.0614	1.16
85a	-5.9682	97a	0.6919	5.74
85a	-5.9682	98a	0.8035	1.35
85a	-5.9682	99a	0.8403	3.23
85a	-5.9682	102a	1.0614	1.8
86a	-5.9206	96a	0.6638	1.81
86a	-5.9206	97a	0.6919	1
86a	-5.9206	98a	0.8035	3.84

Warning: Σc²_i < 50 %

111 singlet∆E (eV): 5.98Osc. strength : 3.82E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-5.9682	97a	0.6919	4.58
86a	-5.9206	96a	0.6638	6.7
86a	-5.9206	97a	0.6919	2.03
86a	-5.9206	98a	0.8035	8.13
86a	-5.9206	99a	0.8403	4.62
86a	-5.9206	102a	1.0614	1.91
87a	-5.7538	97a	0.6919	1.51
87a	-5.7538	100a	0.9914	4.9
87a	-5.7538	102a	1.0614	5.89
87a	-5.7538	103a	1.1373	1.25

Warning: Σc²_i < 50 %

112 singlet∆E (eV): 6.00Osc. strength : 1.35E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-5.9682	96a	0.6638	3.85
85a	-5.9682	98a	0.8035	1.1
86a	-5.9206	96a	0.6638	2.36
86a	-5.9206	99a	0.8403	1.7
88a	-5.6817	102a	1.0614	2.37
91a	-4.7246	106a	1.4300	1.1
91a	-4.7246	108a	1.5480	5.39
91a	-4.7246	110a	1.8417	24.75
91a	-4.7246	117a	2.4624	1.05
92a	-4.7208	108a	1.5480	1.08

Warning: Σc²_i < 50 %

113 singlet∆E (eV): 6.00Osc. strength : 1.42E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-6.4793	94a	0.3230	2.89
85a	-5.9682	94a	0.3230	1.38
85a	-5.9682	96a	0.6638	2.44
85a	-5.9682	97a	0.6919	24.58
85a	-5.9682	98a	0.8035	7.86
85a	-5.9682	99a	0.8403	2.37
86a	-5.9206	96a	0.6638	2.05
86a	-5.9206	98a	0.8035	2.32
86a	-5.9206	99a	0.8403	1.83
87a	-5.7538	100a	0.9914	4.55

114 singlet∆E (eV): 6.01Osc. strength : 1.95E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-6.4793	94a	0.3230	5.79
86a	-5.9206	95a	0.5854	4.35
86a	-5.9206	96a	0.6638	7.26
86a	-5.9206	98a	0.8035	16.37
86a	-5.9206	101a	1.0084	2.49
89a	-5.4298	100a	0.9914	1.33
89a	-5.4298	101a	1.0084	1.58
89a	-5.4298	102a	1.0614	2.84
89a	-5.4298	103a	1.1373	1.22
89a	-5.4298	104a	1.2336	1.49

Warning: Σc²_i < 50 %

115 singlet∆E (eV): 6.02Osc. strength : 1.25E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-6.4793	102a	1.0614	1.98
85a	-5.9682	96a	0.6638	2.12
85a	-5.9682	97a	0.6919	1.23
85a	-5.9682	99a	0.8403	2.34
87a	-5.7538	99a	0.8403	1.23
88a	-5.6817	107a	1.4680	1.79
89a	-5.4298	106a	1.4300	1.44
90a	-4.7380	106a	1.4300	1.34
90a	-4.7380	108a	1.5480	1.77
90a	-4.7380	109a	1.5966	4.95

Warning: Σc²_i < 50 %

116 singlet∆E (eV): 6.03Osc. strength : 5.95E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	107a	1.4680	1.53
82a	-6.4793	94a	0.3230	2.42
82a	-6.4793	102a	1.0614	3.3
82a	-6.4793	103a	1.1373	1.54
82a	-6.4793	104a	1.2336	1.29
83a	-6.2148	94a	0.3230	1.01
85a	-5.9682	98a	0.8035	4.48
86a	-5.9206	95a	0.5854	1.49
86a	-5.9206	97a	0.6919	1.13
86a	-5.9206	98a	0.8035	5.92

Warning: Σc²_i < 50 %

117 singlet∆E (eV): 6.03Osc. strength : 1.97E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	107a	1.4680	2
82a	-6.4793	94a	0.3230	2.02
82a	-6.4793	97a	0.6919	1.84
82a	-6.4793	102a	1.0614	4.24
82a	-6.4793	103a	1.1373	1
83a	-6.2148	97a	0.6919	1.05
83a	-6.2148	102a	1.0614	1.04
85a	-5.9682	96a	0.6638	1.11
85a	-5.9682	99a	0.8403	1.63
86a	-5.9206	96a	0.6638	4.17

Warning: Σc²_i < 50 %

118 singlet∆E (eV): 6.04Osc. strength : 8.59E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	96a	0.6638	1.09
81a	-6.6051	98a	0.8035	1.85
82a	-6.4793	94a	0.3230	38.62
82a	-6.4793	96a	0.6638	1.38
83a	-6.2148	94a	0.3230	1.11
84a	-6.1721	95a	0.5854	4.7
85a	-5.9682	96a	0.6638	1.23
85a	-5.9682	99a	0.8403	1
86a	-5.9206	99a	0.8403	1.19
88a	-5.6817	100a	0.9914	1.1

119 singlet∆E (eV): 6.05Osc. strength : 1.80E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-5.9682	95a	0.5854	1.77
85a	-5.9682	99a	0.8403	11.28
86a	-5.9206	96a	0.6638	3.02
86a	-5.9206	99a	0.8403	16.32
86a	-5.9206	100a	0.9914	1.79
86a	-5.9206	102a	1.0614	1.62
87a	-5.7538	97a	0.6919	1.6
87a	-5.7538	102a	1.0614	6.14
87a	-5.7538	103a	1.1373	2.19
88a	-5.6817	99a	0.8403	1.56

Warning: Σc²_i < 50 %

120 singlet∆E (eV): 6.06Osc. strength : 2.36E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-5.9206	96a	0.6638	2.39
86a	-5.9206	98a	0.8035	1.28
88a	-5.6817	101a	1.0084	1.07
89a	-5.4298	102a	1.0614	1.06
89a	-5.4298	104a	1.2336	11.33
89a	-5.4298	108a	1.5480	1.88
90a	-4.7380	108a	1.5480	2.54
90a	-4.7380	110a	1.8417	6.9
90a	-4.7380	111a	1.9082	6.33
90a	-4.7380	112a	1.9961	5.33

Warning: Σc²_i < 50 %

121 singlet∆E (eV): 6.07Osc. strength : 3.90E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	94a	0.3230	4.75
83a	-6.2148	95a	0.5854	1.76
84a	-6.1721	94a	0.3230	2.45
84a	-6.1721	95a	0.5854	2.61
85a	-5.9682	96a	0.6638	9.88
85a	-5.9682	98a	0.8035	12.88
85a	-5.9682	99a	0.8403	9.59
86a	-5.9206	99a	0.8403	2.01
87a	-5.7538	100a	0.9914	5.93
87a	-5.7538	101a	1.0084	5.5

122 singlet∆E (eV): 6.09Osc. strength : 9.55E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-5.9682	96a	0.6638	9.97
85a	-5.9682	97a	0.6919	2.73
85a	-5.9682	98a	0.8035	2.53
86a	-5.9206	96a	0.6638	3.61
86a	-5.9206	98a	0.8035	4.46
86a	-5.9206	99a	0.8403	6.38
87a	-5.7538	101a	1.0084	2.2
87a	-5.7538	103a	1.1373	1.35
88a	-5.6817	95a	0.5854	1.02
88a	-5.6817	100a	0.9914	2.61

Warning: Σc²_i < 50 %

123 singlet∆E (eV): 6.09Osc. strength : 7.91E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-6.4793	97a	0.6919	1.26
82a	-6.4793	102a	1.0614	1.18
85a	-5.9682	96a	0.6638	1.25
85a	-5.9682	98a	0.8035	2.21
86a	-5.9206	98a	0.8035	1.47
86a	-5.9206	99a	0.8403	1.27
88a	-5.6817	101a	1.0084	6.94
88a	-5.6817	102a	1.0614	2.26
88a	-5.6817	107a	1.4680	1.42
89a	-5.4298	104a	1.2336	3.81

Warning: Σc²_i < 50 %

124 singlet∆E (eV): 6.11Osc. strength : 2.27E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	94a	0.3230	3.06
84a	-6.1721	95a	0.5854	1.27
85a	-5.9682	96a	0.6638	4.77
85a	-5.9682	98a	0.8035	14.59
86a	-5.9206	99a	0.8403	1.97
86a	-5.9206	100a	0.9914	1.69
87a	-5.7538	104a	1.2336	1.04
88a	-5.6817	101a	1.0084	5.44
88a	-5.6817	105a	1.3054	1.18
89a	-5.4298	103a	1.1373	1.13

Warning: Σc²_i < 50 %

125 singlet∆E (eV): 6.11Osc. strength : 8.46E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	94a	0.3230	3.63
82a	-6.4793	94a	0.3230	2.2
83a	-6.2148	97a	0.6919	1.09
84a	-6.1721	95a	0.5854	1.86
85a	-5.9682	96a	0.6638	2.83
85a	-5.9682	98a	0.8035	1.81
85a	-5.9682	102a	1.0614	4.65
86a	-5.9206	98a	0.8035	3.08
86a	-5.9206	99a	0.8403	6.11
87a	-5.7538	100a	0.9914	2.98

Warning: Σc²_i < 50 %

126 singlet∆E (eV): 6.11Osc. strength : 1.67E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	94a	0.3230	13.91
82a	-6.4793	98a	0.8035	2.35
83a	-6.2148	95a	0.5854	4.02
84a	-6.1721	94a	0.3230	4.34
84a	-6.1721	95a	0.5854	4.75
84a	-6.1721	96a	0.6638	1.05
85a	-5.9682	95a	0.5854	1.84
85a	-5.9682	98a	0.8035	1.31
85a	-5.9682	99a	0.8403	1.63
86a	-5.9206	98a	0.8035	2.47

Warning: Σc²_i < 50 %

127 singlet∆E (eV): 6.12Osc. strength : 1.13E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	94a	0.3230	1.98
85a	-5.9682	96a	0.6638	1.13
86a	-5.9206	96a	0.6638	2.99
86a	-5.9206	100a	0.9914	5.57
86a	-5.9206	102a	1.0614	1.02
87a	-5.7538	100a	0.9914	7.7
87a	-5.7538	101a	1.0084	1.02
87a	-5.7538	103a	1.1373	2.17
88a	-5.6817	100a	0.9914	2.48
89a	-5.4298	106a	1.4300	6.63

Warning: Σc²_i < 50 %

128 singlet∆E (eV): 6.12Osc. strength : 1.08E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-6.4793	97a	0.6919	1.35
83a	-6.2148	96a	0.6638	3.46
83a	-6.2148	98a	0.8035	1.81
83a	-6.2148	104a	1.2336	1.03
84a	-6.1721	95a	0.5854	2.51
85a	-5.9682	96a	0.6638	1.39
85a	-5.9682	98a	0.8035	6.58
85a	-5.9682	102a	1.0614	3.16
86a	-5.9206	96a	0.6638	3.63
86a	-5.9206	98a	0.8035	3.2

Warning: Σc²_i < 50 %

129 singlet∆E (eV): 6.13Osc. strength : 3.13E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	94a	0.3230	2.29
84a	-6.1721	96a	0.6638	1.25
86a	-5.9206	100a	0.9914	3.2
88a	-5.6817	100a	0.9914	2.02
89a	-5.4298	104a	1.2336	6.08
89a	-5.4298	105a	1.3054	4.49
90a	-4.7380	111a	1.9082	2.59
90a	-4.7380	112a	1.9961	6.54
91a	-4.7246	106a	1.4300	1.67
91a	-4.7246	109a	1.5966	2.88

Warning: Σc²_i < 50 %

130 singlet∆E (eV): 6.13Osc. strength : 3.94E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-6.2148	94a	0.3230	1.21
83a	-6.2148	95a	0.5854	2.42
85a	-5.9682	99a	0.8403	2.05
86a	-5.9206	98a	0.8035	4.68
86a	-5.9206	103a	1.1373	1.1
87a	-5.7538	100a	0.9914	4.43
87a	-5.7538	102a	1.0614	1.1
88a	-5.6817	101a	1.0084	1.21
89a	-5.4298	104a	1.2336	2.54
89a	-5.4298	105a	1.3054	16.01

Warning: Σc²_i < 50 %

131 singlet∆E (eV): 6.15Osc. strength : 1.59E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	94a	0.3230	15.06
82a	-6.4793	95a	0.5854	1.37
83a	-6.2148	94a	0.3230	2.49
83a	-6.2148	95a	0.5854	3.06
83a	-6.2148	96a	0.6638	6.64
83a	-6.2148	98a	0.8035	2.82
84a	-6.1721	96a	0.6638	2.31
84a	-6.1721	98a	0.8035	1.5
85a	-5.9682	95a	0.5854	2.08
85a	-5.9682	99a	0.8403	2.98

Warning: Σc²_i < 50 %

132 singlet∆E (eV): 6.16Osc. strength : 4.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	94a	0.3230	1.83
82a	-6.4793	94a	0.3230	6.91
83a	-6.2148	94a	0.3230	8.39
83a	-6.2148	95a	0.5854	24.1
83a	-6.2148	97a	0.6919	1.97
83a	-6.2148	98a	0.8035	2.57
83a	-6.2148	101a	1.0084	2.21
84a	-6.1721	95a	0.5854	8.32
87a	-5.7538	101a	1.0084	3.83
87a	-5.7538	102a	1.0614	1.48

133 singlet∆E (eV): 6.17Osc. strength : 1.97E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	94a	0.3230	3.17
82a	-6.4793	94a	0.3230	3.53
83a	-6.2148	97a	0.6919	1.14
84a	-6.1721	94a	0.3230	3.36
84a	-6.1721	95a	0.5854	12.8
84a	-6.1721	97a	0.6919	5.06
84a	-6.1721	98a	0.8035	1.12
84a	-6.1721	101a	1.0084	1.04
85a	-5.9682	99a	0.8403	1.19
86a	-5.9206	95a	0.5854	1.06

Warning: Σc²_i < 50 %

134 singlet∆E (eV): 6.18Osc. strength : 1.19E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-6.4793	96a	0.6638	1.15
82a	-6.4793	97a	0.6919	2.37
82a	-6.4793	99a	0.8403	1.02
82a	-6.4793	102a	1.0614	1.02
83a	-6.2148	96a	0.6638	1.57
83a	-6.2148	97a	0.6919	1.33
84a	-6.1721	95a	0.5854	2.23
84a	-6.1721	97a	0.6919	2.17
85a	-5.9682	96a	0.6638	1.38
85a	-5.9682	98a	0.8035	3.38

Warning: Σc²_i < 50 %

135 singlet∆E (eV): 6.19Osc. strength : 9.11E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	94a	0.3230	3.73
82a	-6.4793	94a	0.3230	4.81
83a	-6.2148	95a	0.5854	3.19
84a	-6.1721	94a	0.3230	1.39
84a	-6.1721	95a	0.5854	6.72
85a	-5.9682	99a	0.8403	1.59
87a	-5.7538	100a	0.9914	4.04
87a	-5.7538	101a	1.0084	4.9
87a	-5.7538	104a	1.2336	3.47
87a	-5.7538	105a	1.3054	1.97

Warning: Σc²_i < 50 %

136 singlet∆E (eV): 6.20Osc. strength : 9.41E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-6.1721	97a	0.6919	1.01
88a	-5.6817	103a	1.1373	1.01
91a	-4.7246	108a	1.5480	5.74
91a	-4.7246	109a	1.5966	2.45
91a	-4.7246	110a	1.8417	1.88
91a	-4.7246	111a	1.9082	7.16
91a	-4.7246	112a	1.9961	1.46
91a	-4.7246	113a	2.1488	20.39
91a	-4.7246	114a	2.2026	20.4
91a	-4.7246	116a	2.3893	2.48

137 singlet∆E (eV): 6.20Osc. strength : 2.24E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-6.4793	97a	0.6919	1.09
83a	-6.2148	95a	0.5854	2.81
83a	-6.2148	97a	0.6919	1.17
84a	-6.1721	97a	0.6919	1.61
85a	-5.9682	96a	0.6638	2.42
85a	-5.9682	100a	0.9914	1.07
86a	-5.9206	99a	0.8403	1.66
86a	-5.9206	100a	0.9914	6.68
86a	-5.9206	102a	1.0614	3.07
87a	-5.7538	100a	0.9914	5.97

Warning: Σc²_i < 50 %

138 singlet∆E (eV): 6.21Osc. strength : 1.40E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-6.2148	95a	0.5854	2.47
85a	-5.9682	99a	0.8403	1.68
86a	-5.9206	100a	0.9914	2.21
86a	-5.9206	102a	1.0614	2.51
87a	-5.7538	101a	1.0084	2.03
87a	-5.7538	102a	1.0614	1.54
87a	-5.7538	103a	1.1373	2.65
88a	-5.6817	100a	0.9914	1.27
88a	-5.6817	103a	1.1373	1.44
88a	-5.6817	104a	1.2336	4.65

Warning: Σc²_i < 50 %

139 singlet∆E (eV): 6.21Osc. strength : 8.18E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	94a	0.3230	1.85
82a	-6.4793	95a	0.5854	1.27
83a	-6.2148	94a	0.3230	1.32
83a	-6.2148	95a	0.5854	7.27
83a	-6.2148	97a	0.6919	3.32
84a	-6.1721	96a	0.6638	1.35
84a	-6.1721	97a	0.6919	1.99
84a	-6.1721	98a	0.8035	2.33
84a	-6.1721	99a	0.8403	1.61
85a	-5.9682	100a	0.9914	1.51

Warning: Σc²_i < 50 %

140 singlet∆E (eV): 6.23Osc. strength : 3.56E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	94a	0.3230	1.44
82a	-6.4793	96a	0.6638	1.94
82a	-6.4793	97a	0.6919	13.92
82a	-6.4793	98a	0.8035	1.08
82a	-6.4793	99a	0.8403	3.28
84a	-6.1721	95a	0.5854	4.5
85a	-5.9682	99a	0.8403	2.08
85a	-5.9682	101a	1.0084	1.68
86a	-5.9206	99a	0.8403	1.55
86a	-5.9206	100a	0.9914	2.37

Warning: Σc²_i < 50 %

141 singlet∆E (eV): 6.24Osc. strength : 2.14E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	97a	0.6919	1.96
81a	-6.6051	99a	0.8403	1.36
82a	-6.4793	99a	0.8403	1.78
82a	-6.4793	100a	0.9914	1.03
83a	-6.2148	95a	0.5854	1.54
84a	-6.1721	97a	0.6919	4.17
84a	-6.1721	99a	0.8403	7.59
85a	-5.9682	99a	0.8403	2.03
85a	-5.9682	100a	0.9914	1.55
85a	-5.9682	101a	1.0084	1.58

Warning: Σc²_i < 50 %

142 singlet∆E (eV): 6.25Osc. strength : 3.09E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-6.4793	97a	0.6919	2.6
83a	-6.2148	95a	0.5854	2.26
83a	-6.2148	96a	0.6638	1.62
83a	-6.2148	97a	0.6919	3.27
84a	-6.1721	95a	0.5854	1.27
84a	-6.1721	96a	0.6638	3.16
84a	-6.1721	97a	0.6919	3.44
84a	-6.1721	98a	0.8035	3.45
84a	-6.1721	100a	0.9914	2.85
85a	-5.9682	99a	0.8403	3.66

Warning: Σc²_i < 50 %

143 singlet∆E (eV): 6.25Osc. strength : 2.57E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	96a	0.6638	1.32
81a	-6.6051	97a	0.6919	7.08
81a	-6.6051	99a	0.8403	6.42
82a	-6.4793	99a	0.8403	2.45
82a	-6.4793	100a	0.9914	3.68
82a	-6.4793	103a	1.1373	2.75
83a	-6.2148	96a	0.6638	2.01
83a	-6.2148	97a	0.6919	1.52
83a	-6.2148	99a	0.8403	4.03
83a	-6.2148	103a	1.1373	1.15

Warning: Σc²_i < 50 %

144 singlet∆E (eV): 6.26Osc. strength : 1.55E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	94a	0.3230	2.02
82a	-6.4793	99a	0.8403	1.8
84a	-6.1721	96a	0.6638	2.94
84a	-6.1721	97a	0.6919	5.26
84a	-6.1721	99a	0.8403	10.38
85a	-5.9682	102a	1.0614	1.18
86a	-5.9206	102a	1.0614	1.79
87a	-5.7538	103a	1.1373	5.07
87a	-5.7538	104a	1.2336	1.73
89a	-5.4298	106a	1.4300	1.35

Warning: Σc²_i < 50 %

145 singlet∆E (eV): 6.26Osc. strength : 3.83E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	97a	0.6919	2.5
82a	-6.4793	97a	0.6919	1.92
82a	-6.4793	100a	0.9914	1.54
84a	-6.1721	96a	0.6638	17
84a	-6.1721	97a	0.6919	5.63
84a	-6.1721	99a	0.8403	11.1
84a	-6.1721	100a	0.9914	1.33
87a	-5.7538	102a	1.0614	1.4
88a	-5.6817	103a	1.1373	1.24
88a	-5.6817	105a	1.3054	1.15

Warning: Σc²_i < 50 %

146 singlet∆E (eV): 6.27Osc. strength : 8.14E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	97a	0.6919	2.11
82a	-6.4793	97a	0.6919	2.69
82a	-6.4793	100a	0.9914	1.14
83a	-6.2148	97a	0.6919	1.08
83a	-6.2148	98a	0.8035	1.2
84a	-6.1721	95a	0.5854	1.59
84a	-6.1721	96a	0.6638	4.24
85a	-5.9682	98a	0.8035	1.81
86a	-5.9206	100a	0.9914	1.52
87a	-5.7538	103a	1.1373	3.56

Warning: Σc²_i < 50 %

147 singlet∆E (eV): 6.27Osc. strength : 1.88E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	94a	0.3230	1.15
83a	-6.2148	96a	0.6638	1.12
84a	-6.1721	95a	0.5854	2.94
84a	-6.1721	96a	0.6638	22.58
84a	-6.1721	97a	0.6919	1.2
84a	-6.1721	103a	1.1373	1.65
85a	-5.9682	100a	0.9914	1.66
87a	-5.7538	103a	1.1373	6.04
90a	-4.7380	108a	1.5480	1.46
90a	-4.7380	111a	1.9082	3.81

Warning: Σc²_i < 50 %

148 singlet∆E (eV): 6.28Osc. strength : 1.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	97a	0.6919	1.76
82a	-6.4793	97a	0.6919	1.09
83a	-6.2148	95a	0.5854	2.38
83a	-6.2148	97a	0.6919	3.92
83a	-6.2148	99a	0.8403	1.47
84a	-6.1721	95a	0.5854	3.54
84a	-6.1721	96a	0.6638	5.59
84a	-6.1721	97a	0.6919	2.43
84a	-6.1721	98a	0.8035	1.16
85a	-5.9682	100a	0.9914	1.11

Warning: Σc²_i < 50 %

149 singlet∆E (eV): 6.30Osc. strength : 3.91E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-6.2148	95a	0.5854	1.36
83a	-6.2148	96a	0.6638	10.66
83a	-6.2148	97a	0.6919	1.72
83a	-6.2148	99a	0.8403	5.63
84a	-6.1721	96a	0.6638	1.01
85a	-5.9682	100a	0.9914	1.73
86a	-5.9206	98a	0.8035	1.67
86a	-5.9206	101a	1.0084	23.08
86a	-5.9206	102a	1.0614	4.35
86a	-5.9206	103a	1.1373	1.04

150 singlet∆E (eV): 6.30Osc. strength : 2.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-6.4793	97a	0.6919	2.27
83a	-6.2148	95a	0.5854	2.13
83a	-6.2148	96a	0.6638	11.95
83a	-6.2148	99a	0.8403	2.28
83a	-6.2148	102a	1.0614	1.2
84a	-6.1721	95a	0.5854	1.44
84a	-6.1721	97a	0.6919	1.05
84a	-6.1721	98a	0.8035	8.57
86a	-5.9206	100a	0.9914	3.56
87a	-5.7538	103a	1.1373	6.96

Warning: Σc²_i < 50 %

151 singlet∆E (eV): 6.31Osc. strength : 3.13E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	102a	1.0614	2.14
82a	-6.4793	107a	1.4680	1.34
83a	-6.2148	96a	0.6638	1.34
83a	-6.2148	97a	0.6919	2.75
85a	-5.9682	101a	1.0084	2.28
85a	-5.9682	103a	1.1373	1.17
86a	-5.9206	105a	1.3054	1.24
87a	-5.7538	104a	1.2336	8.81
87a	-5.7538	105a	1.3054	2.32
87a	-5.7538	107a	1.4680	1.11

Warning: Σc²_i < 50 %

152 singlet∆E (eV): 6.31Osc. strength : 3.76E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	102a	1.0614	1.33
82a	-6.4793	97a	0.6919	1.54
82a	-6.4793	107a	1.4680	1.11
83a	-6.2148	96a	0.6638	5.54
83a	-6.2148	97a	0.6919	5.09
83a	-6.2148	99a	0.8403	7.59
83a	-6.2148	102a	1.0614	1.61
84a	-6.1721	98a	0.8035	2.05
85a	-5.9682	102a	1.0614	4.5
86a	-5.9206	101a	1.0084	13.16

Warning: Σc²_i < 50 %

153 singlet∆E (eV): 6.32Osc. strength : 1.47E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	97a	0.6919	2.09
83a	-6.2148	96a	0.6638	3.86
83a	-6.2148	97a	0.6919	14.17
83a	-6.2148	99a	0.8403	7.31
83a	-6.2148	101a	1.0084	1.2
83a	-6.2148	102a	1.0614	1.12
84a	-6.1721	98a	0.8035	9.92
84a	-6.1721	99a	0.8403	1.08
85a	-5.9682	101a	1.0084	2.45
86a	-5.9206	100a	0.9914	1.44

Warning: Σc²_i < 50 %

154 singlet∆E (eV): 6.32Osc. strength : 7.83E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	100a	0.9914	1.15
81a	-6.6051	102a	1.0614	2.99
82a	-6.4793	97a	0.6919	3.09
82a	-6.4793	107a	1.4680	1.73
83a	-6.2148	97a	0.6919	1.66
83a	-6.2148	98a	0.8035	7.03
83a	-6.2148	99a	0.8403	2.17
84a	-6.1721	98a	0.8035	2.03
85a	-5.9682	98a	0.8035	2.88
85a	-5.9682	100a	0.9914	1.32

Warning: Σc²_i < 50 %

155 singlet∆E (eV): 6.33Osc. strength : 1.76E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	102a	1.0614	1.25
82a	-6.4793	97a	0.6919	1.12
83a	-6.2148	97a	0.6919	1.25
83a	-6.2148	100a	0.9914	2.78
84a	-6.1721	100a	0.9914	1.27
85a	-5.9682	100a	0.9914	14.53
85a	-5.9682	102a	1.0614	1.19
85a	-5.9682	103a	1.1373	8.33
85a	-5.9682	104a	1.2336	1.62
86a	-5.9206	100a	0.9914	2.31

Warning: Σc²_i < 50 %

156 singlet∆E (eV): 6.34Osc. strength : 1.06E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-6.2148	96a	0.6638	11.23
83a	-6.2148	97a	0.6919	3.78
83a	-6.2148	98a	0.8035	5.25
83a	-6.2148	99a	0.8403	1.03
83a	-6.2148	102a	1.0614	1.82
83a	-6.2148	105a	1.3054	1.09
84a	-6.1721	95a	0.5854	1.76
84a	-6.1721	98a	0.8035	1.51
84a	-6.1721	100a	0.9914	1.18
85a	-5.9682	100a	0.9914	1.1

Warning: Σc²_i < 50 %

157 singlet∆E (eV): 6.34Osc. strength : 2.90E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	102a	1.0614	1.28
83a	-6.2148	95a	0.5854	1.19
83a	-6.2148	96a	0.6638	1.97
83a	-6.2148	98a	0.8035	1.79
84a	-6.1721	96a	0.6638	1.88
84a	-6.1721	98a	0.8035	6.42
85a	-5.9682	101a	1.0084	2.64
87a	-5.7538	104a	1.2336	3.75
89a	-5.4298	108a	1.5480	1.02
89a	-5.4298	109a	1.5966	1.38

Warning: Σc²_i < 50 %

158 singlet∆E (eV): 6.36Osc. strength : 4.16E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-6.2148	97a	0.6919	1.11
84a	-6.1721	98a	0.8035	1.29
85a	-5.9682	101a	1.0084	3.33
87a	-5.7538	104a	1.2336	1.41
88a	-5.6817	105a	1.3054	4.8
90a	-4.7380	110a	1.8417	5.67
90a	-4.7380	111a	1.9082	1.98
90a	-4.7380	113a	2.1488	4.01
90a	-4.7380	114a	2.2026	9.9
90a	-4.7380	116a	2.3893	5.36

Warning: Σc²_i < 50 %

159 singlet∆E (eV): 6.36Osc. strength : 8.16E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	97a	0.6919	2.19
81a	-6.6051	102a	1.0614	1.71
82a	-6.4793	96a	0.6638	2.54
82a	-6.4793	99a	0.8403	1.77
82a	-6.4793	102a	1.0614	1.65
82a	-6.4793	107a	1.4680	1.12
83a	-6.2148	98a	0.8035	5.15
84a	-6.1721	98a	0.8035	4.05
85a	-5.9682	99a	0.8403	1.16
85a	-5.9682	100a	0.9914	1.44

Warning: Σc²_i < 50 %

160 singlet∆E (eV): 6.37Osc. strength : 1.09E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	94a	0.3230	2.13
82a	-6.4793	95a	0.5854	1.41
83a	-6.2148	96a	0.6638	1.7
83a	-6.2148	98a	0.8035	3.23
83a	-6.2148	102a	1.0614	1.05
84a	-6.1721	98a	0.8035	9.18
84a	-6.1721	101a	1.0084	1.37
85a	-5.9682	100a	0.9914	1.06
85a	-5.9682	101a	1.0084	2.93
87a	-5.7538	106a	1.4300	1.47

Warning: Σc²_i < 50 %

161 singlet∆E (eV): 6.37Osc. strength : 3.28E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-6.2148	97a	0.6919	1.1
84a	-6.1721	98a	0.8035	4.49
85a	-5.9682	100a	0.9914	2.96
85a	-5.9682	101a	1.0084	4.6
85a	-5.9682	102a	1.0614	2.28
86a	-5.9206	100a	0.9914	1.61
86a	-5.9206	103a	1.1373	4.28
87a	-5.7538	106a	1.4300	1.29
88a	-5.6817	107a	1.4680	1.13
89a	-5.4298	108a	1.5480	9.07

Warning: Σc²_i < 50 %

162 singlet∆E (eV): 6.37Osc. strength : 7.70E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-6.2148	96a	0.6638	1.85
83a	-6.2148	98a	0.8035	1.28
84a	-6.1721	96a	0.6638	1.5
84a	-6.1721	98a	0.8035	2.65
84a	-6.1721	99a	0.8403	2.63
85a	-5.9682	99a	0.8403	1.16
85a	-5.9682	100a	0.9914	10.36
85a	-5.9682	101a	1.0084	4.65
85a	-5.9682	102a	1.0614	2.56
85a	-5.9682	103a	1.1373	2.7

Warning: Σc²_i < 50 %

163 singlet∆E (eV): 6.38Osc. strength : 3.53E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	94a	0.3230	1.43
81a	-6.6051	102a	1.0614	1.11
82a	-6.4793	99a	0.8403	1.43
83a	-6.2148	98a	0.8035	1.26
84a	-6.1721	98a	0.8035	1.2
84a	-6.1721	99a	0.8403	2.51
84a	-6.1721	103a	1.1373	1.16
85a	-5.9682	99a	0.8403	1.46
85a	-5.9682	103a	1.1373	5.04
86a	-5.9206	100a	0.9914	3.04

Warning: Σc²_i < 50 %

164 singlet∆E (eV): 6.39Osc. strength : 1.00E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	102a	1.0614	1.04
82a	-6.4793	95a	0.5854	3.79
83a	-6.2148	96a	0.6638	1.34
83a	-6.2148	98a	0.8035	1.28
83a	-6.2148	102a	1.0614	1.16
84a	-6.1721	99a	0.8403	1.21
85a	-5.9682	101a	1.0084	1.49
85a	-5.9682	103a	1.1373	2.92
86a	-5.9206	100a	0.9914	1.01
86a	-5.9206	101a	1.0084	1.64

Warning: Σc²_i < 50 %

165 singlet∆E (eV): 6.39Osc. strength : 3.26E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	94a	0.3230	1.4
83a	-6.2148	98a	0.8035	16.92
85a	-5.9682	101a	1.0084	3.22
86a	-5.9206	101a	1.0084	2.62
86a	-5.9206	103a	1.1373	3.03
87a	-5.7538	104a	1.2336	9.9
87a	-5.7538	106a	1.4300	2.86
87a	-5.7538	107a	1.4680	2.07
88a	-5.6817	104a	1.2336	3.75
88a	-5.6817	106a	1.4300	3.52

Warning: Σc²_i < 50 %

166 singlet∆E (eV): 6.40Osc. strength : 1.68E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-6.4793	102a	1.0614	2.39
84a	-6.1721	98a	0.8035	4.08
85a	-5.9682	101a	1.0084	16.99
85a	-5.9682	103a	1.1373	2.55
86a	-5.9206	101a	1.0084	3.57
87a	-5.7538	105a	1.3054	1.13
87a	-5.7538	106a	1.4300	1.68
87a	-5.7538	108a	1.5480	1.09
88a	-5.6817	105a	1.3054	8.12
88a	-5.6817	107a	1.4680	1.66

Warning: Σc²_i < 50 %

167 singlet∆E (eV): 6.41Osc. strength : 2.50E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	99a	0.8403	1.14
82a	-6.4793	96a	0.6638	1.53
82a	-6.4793	97a	0.6919	1.2
82a	-6.4793	99a	0.8403	1.73
83a	-6.2148	98a	0.8035	7.07
85a	-5.9682	101a	1.0084	3.45
87a	-5.7538	104a	1.2336	1.76
87a	-5.7538	107a	1.4680	1.01
88a	-5.6817	106a	1.4300	1.13
89a	-5.4298	109a	1.5966	1.98

Warning: Σc²_i < 50 %

168 singlet∆E (eV): 6.41Osc. strength : 1.14E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	97a	0.6919	5.82
82a	-6.4793	95a	0.5854	23.78
82a	-6.4793	99a	0.8403	2.79
83a	-6.2148	98a	0.8035	1.46
84a	-6.1721	98a	0.8035	2.12
85a	-5.9682	100a	0.9914	2.78
85a	-5.9682	101a	1.0084	6.94
85a	-5.9682	102a	1.0614	1.63
85a	-5.9682	104a	1.2336	2.01
86a	-5.9206	102a	1.0614	2.62

169 singlet∆E (eV): 6.42Osc. strength : 2.22E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-6.4793	95a	0.5854	6.6
83a	-6.2148	98a	0.8035	1.65
86a	-5.9206	101a	1.0084	2.05
86a	-5.9206	103a	1.1373	1.21
87a	-5.7538	105a	1.3054	3.92
87a	-5.7538	106a	1.4300	1.15
87a	-5.7538	107a	1.4680	1.88
87a	-5.7538	108a	1.5480	1.46
88a	-5.6817	106a	1.4300	3.24
88a	-5.6817	108a	1.5480	2.59

Warning: Σc²_i < 50 %

170 singlet∆E (eV): 6.44Osc. strength : 7.07E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-6.4793	95a	0.5854	2.5
82a	-6.4793	96a	0.6638	2.1
82a	-6.4793	100a	0.9914	1.04
82a	-6.4793	102a	1.0614	2.16
83a	-6.2148	98a	0.8035	1.93
85a	-5.9682	100a	0.9914	1.05
85a	-5.9682	101a	1.0084	3.76
85a	-5.9682	102a	1.0614	2.27
85a	-5.9682	103a	1.1373	4.64
86a	-5.9206	103a	1.1373	2.26

Warning: Σc²_i < 50 %

171 singlet∆E (eV): 6.44Osc. strength : 2.25E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	97a	0.6919	1.2
81a	-6.6051	102a	1.0614	1.23
82a	-6.4793	99a	0.8403	3.33
83a	-6.2148	98a	0.8035	1.07
85a	-5.9682	96a	0.6638	1.02
85a	-5.9682	100a	0.9914	4.09
85a	-5.9682	101a	1.0084	3.85
85a	-5.9682	102a	1.0614	3.08
85a	-5.9682	104a	1.2336	3.62
86a	-5.9206	102a	1.0614	1.57

Warning: Σc²_i < 50 %

172 singlet∆E (eV): 6.45Osc. strength : 6.59E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	97a	0.6919	1.25
81a	-6.6051	102a	1.0614	1.24
82a	-6.4793	95a	0.5854	16.59
83a	-6.2148	96a	0.6638	1.01
83a	-6.2148	98a	0.8035	3.09
83a	-6.2148	100a	0.9914	1.31
85a	-5.9682	100a	0.9914	1.19
85a	-5.9682	103a	1.1373	1.56
86a	-5.9206	100a	0.9914	1.65
86a	-5.9206	102a	1.0614	3.34

Warning: Σc²_i < 50 %

173 singlet∆E (eV): 6.45Osc. strength : 1.34E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-6.4793	95a	0.5854	2.26
85a	-5.9682	102a	1.0614	1.87
85a	-5.9682	103a	1.1373	1.96
85a	-5.9682	104a	1.2336	1.04
86a	-5.9206	100a	0.9914	1.98
86a	-5.9206	105a	1.3054	1.21
87a	-5.7538	104a	1.2336	2.05
87a	-5.7538	105a	1.3054	3.02
87a	-5.7538	107a	1.4680	2.03
88a	-5.6817	107a	1.4680	5.89

Warning: Σc²_i < 50 %

174 singlet∆E (eV): 6.46Osc. strength : 3.20E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	94a	0.3230	2.04
82a	-6.4793	95a	0.5854	2.89
83a	-6.2148	98a	0.8035	3.55
83a	-6.2148	101a	1.0084	1.49
85a	-5.9682	99a	0.8403	1.07
85a	-5.9682	100a	0.9914	3.58
85a	-5.9682	101a	1.0084	1.66
85a	-5.9682	102a	1.0614	6.3
86a	-5.9206	100a	0.9914	3.63
86a	-5.9206	103a	1.1373	4.37

Warning: Σc²_i < 50 %

175 singlet∆E (eV): 6.48Osc. strength : 1.75E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	97a	0.6919	2.2
81a	-6.6051	99a	0.8403	1.01
82a	-6.4793	95a	0.5854	3.46
82a	-6.4793	96a	0.6638	1.66
82a	-6.4793	97a	0.6919	3.04
82a	-6.4793	99a	0.8403	7.04
84a	-6.1721	96a	0.6638	1.42
84a	-6.1721	98a	0.8035	1.03
84a	-6.1721	100a	0.9914	3.31
84a	-6.1721	101a	1.0084	3.79

Warning: Σc²_i < 50 %

176 singlet∆E (eV): 6.48Osc. strength : 4.24E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-6.1721	100a	0.9914	1.56
84a	-6.1721	101a	1.0084	5.36
85a	-5.9682	103a	1.1373	1.18
85a	-5.9682	104a	1.2336	1.64
85a	-5.9682	105a	1.3054	1.28
86a	-5.9206	101a	1.0084	2.11
86a	-5.9206	102a	1.0614	5.36
86a	-5.9206	103a	1.1373	2.68
86a	-5.9206	105a	1.3054	5.59
86a	-5.9206	106a	1.4300	1.01

Warning: Σc²_i < 50 %

177 singlet∆E (eV): 6.49Osc. strength : 7.83E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	97a	0.6919	1.97
82a	-6.4793	95a	0.5854	4.15
82a	-6.4793	97a	0.6919	3.94
82a	-6.4793	99a	0.8403	5.42
82a	-6.4793	102a	1.0614	1.44
85a	-5.9682	100a	0.9914	2.04
85a	-5.9682	102a	1.0614	4.25
85a	-5.9682	103a	1.1373	2.01
86a	-5.9206	102a	1.0614	4.35
86a	-5.9206	104a	1.2336	1.5

Warning: Σc²_i < 50 %

178 singlet∆E (eV): 6.50Osc. strength : 3.92E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	95a	0.5854	4.9
81a	-6.6051	98a	0.8035	1.12
82a	-6.4793	99a	0.8403	1.17
83a	-6.2148	98a	0.8035	1.45
83a	-6.2148	101a	1.0084	2.72
84a	-6.1721	99a	0.8403	1.01
84a	-6.1721	101a	1.0084	2.5
84a	-6.1721	102a	1.0614	1.14
85a	-5.9682	102a	1.0614	1.27
85a	-5.9682	103a	1.1373	3.39

Warning: Σc²_i < 50 %

179 singlet∆E (eV): 6.50Osc. strength : 4.48E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	95a	0.5854	1.23
82a	-6.4793	95a	0.5854	1.38
82a	-6.4793	96a	0.6638	1.04
82a	-6.4793	99a	0.8403	2.75
83a	-6.2148	100a	0.9914	1.03
84a	-6.1721	100a	0.9914	1.98
84a	-6.1721	101a	1.0084	10.76
84a	-6.1721	102a	1.0614	1.87
84a	-6.1721	103a	1.1373	1.3
85a	-5.9682	104a	1.2336	3.75

Warning: Σc²_i < 50 %

180 singlet∆E (eV): 6.51Osc. strength : 1.62E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-5.9682	104a	1.2336	5.16
85a	-5.9682	105a	1.3054	1.34
86a	-5.9206	105a	1.3054	21.16
86a	-5.9206	106a	1.4300	3.1
87a	-5.7538	106a	1.4300	1.3
87a	-5.7538	107a	1.4680	1.98
87a	-5.7538	109a	1.5966	3.63
88a	-5.6817	107a	1.4680	2.79
88a	-5.6817	108a	1.5480	6.87
89a	-5.4298	111a	1.9082	1.05

Warning: Σc²_i < 50 %

181 singlet∆E (eV): 6.51Osc. strength : 1.73E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	95a	0.5854	2
82a	-6.4793	96a	0.6638	3.42
84a	-6.1721	99a	0.8403	1.08
85a	-5.9682	103a	1.1373	1.52
86a	-5.9206	105a	1.3054	5.24
87a	-5.7538	105a	1.3054	2.32
87a	-5.7538	106a	1.4300	4.1
87a	-5.7538	107a	1.4680	1.87
88a	-5.6817	105a	1.3054	1.19
88a	-5.6817	106a	1.4300	1.97

Warning: Σc²_i < 50 %

182 singlet∆E (eV): 6.52Osc. strength : 9.37E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	95a	0.5854	7.27
83a	-6.2148	102a	1.0614	1.34
84a	-6.1721	99a	0.8403	2.15
84a	-6.1721	100a	0.9914	1.91
85a	-5.9682	102a	1.0614	1.27
85a	-5.9682	103a	1.1373	1.17
87a	-5.7538	105a	1.3054	4.96
87a	-5.7538	106a	1.4300	9.66
87a	-5.7538	107a	1.4680	13.66
87a	-5.7538	109a	1.5966	2.96

Warning: Σc²_i < 50 %

183 singlet∆E (eV): 6.53Osc. strength : 1.21E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	97a	0.6919	1.17
81a	-6.6051	99a	0.8403	1.26
82a	-6.4793	99a	0.8403	4.02
83a	-6.2148	99a	0.8403	1.35
84a	-6.1721	97a	0.6919	2.46
84a	-6.1721	99a	0.8403	16.83
84a	-6.1721	100a	0.9914	12.84
84a	-6.1721	101a	1.0084	5.28
84a	-6.1721	102a	1.0614	1.03
84a	-6.1721	103a	1.1373	6.83

184 singlet∆E (eV): 6.53Osc. strength : 1.48E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	95a	0.5854	1.67
82a	-6.4793	96a	0.6638	2.36
82a	-6.4793	98a	0.8035	1.72
82a	-6.4793	99a	0.8403	1.94
83a	-6.2148	101a	1.0084	4.49
83a	-6.2148	103a	1.1373	1.15
84a	-6.1721	101a	1.0084	2.2
85a	-5.9682	100a	0.9914	1.4
85a	-5.9682	103a	1.1373	1.23
86a	-5.9206	103a	1.1373	1.28

Warning: Σc²_i < 50 %

185 singlet∆E (eV): 6.54Osc. strength : 4.27E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-6.1721	101a	1.0084	3.6
85a	-5.9682	103a	1.1373	1.99
86a	-5.9206	104a	1.2336	1.21
86a	-5.9206	105a	1.3054	5.81
87a	-5.7538	105a	1.3054	1.54
87a	-5.7538	107a	1.4680	1.54
88a	-5.6817	108a	1.5480	4.17
88a	-5.6817	109a	1.5966	5.31
89a	-5.4298	110a	1.8417	1.7
90a	-4.7380	115a	2.2800	3.73

Warning: Σc²_i < 50 %

186 singlet∆E (eV): 6.54Osc. strength : 2.26E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	95a	0.5854	1.26
81a	-6.6051	98a	0.8035	2.08
82a	-6.4793	98a	0.8035	1.46
82a	-6.4793	99a	0.8403	2.65
83a	-6.2148	103a	1.1373	1.38
84a	-6.1721	99a	0.8403	5.1
84a	-6.1721	100a	0.9914	5.52
85a	-5.9682	104a	1.2336	3.67
85a	-5.9682	105a	1.3054	1.81
86a	-5.9206	102a	1.0614	1.47

Warning: Σc²_i < 50 %

187 singlet∆E (eV): 6.55Osc. strength : 1.11E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	95a	0.5854	21.74
81a	-6.6051	96a	0.6638	1.72
82a	-6.4793	96a	0.6638	11.26
82a	-6.4793	97a	0.6919	3.92
82a	-6.4793	101a	1.0084	1.26
82a	-6.4793	102a	1.0614	1.6
83a	-6.2148	101a	1.0084	1.68
84a	-6.1721	100a	0.9914	1.42
85a	-5.9682	104a	1.2336	1.17
85a	-5.9682	105a	1.3054	5.22

188 singlet∆E (eV): 6.55Osc. strength : 3.22E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	95a	0.5854	9.21
81a	-6.6051	98a	0.8035	1.05
82a	-6.4793	95a	0.5854	2.19
82a	-6.4793	96a	0.6638	5.03
82a	-6.4793	98a	0.8035	1.09
82a	-6.4793	101a	1.0084	1.72
82a	-6.4793	102a	1.0614	1.88
83a	-6.2148	100a	0.9914	1.09
85a	-5.9682	103a	1.1373	1.14
85a	-5.9682	105a	1.3054	4.88

Warning: Σc²_i < 50 %

189 singlet∆E (eV): 6.56Osc. strength : 6.23E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-5.9206	104a	1.2336	1.11
86a	-5.9206	107a	1.4680	1
90a	-4.7380	115a	2.2800	1.08
91a	-4.7246	112a	1.9961	1.31
91a	-4.7246	113a	2.1488	10.72
91a	-4.7246	114a	2.2026	1.24
91a	-4.7246	115a	2.2800	40.25
91a	-4.7246	116a	2.3893	3.02
91a	-4.7246	117a	2.4624	14.65
91a	-4.7246	119a	2.6400	5.67

190 singlet∆E (eV): 6.57Osc. strength : 7.41E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	95a	0.5854	1.13
82a	-6.4793	96a	0.6638	8.33
82a	-6.4793	97a	0.6919	2.14
84a	-6.1721	101a	1.0084	8.06
84a	-6.1721	102a	1.0614	1.49
84a	-6.1721	103a	1.1373	1.94
85a	-5.9682	100a	0.9914	1.49
85a	-5.9682	103a	1.1373	4.03
85a	-5.9682	104a	1.2336	4.19
85a	-5.9682	105a	1.3054	5.1

Warning: Σc²_i < 50 %

191 singlet∆E (eV): 6.58Osc. strength : 4.99E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	94a	0.3230	2.55
81a	-6.6051	96a	0.6638	6.1
82a	-6.4793	98a	0.8035	12.22
83a	-6.2148	100a	0.9914	3.16
83a	-6.2148	101a	1.0084	11.66
84a	-6.1721	103a	1.1373	3.11
84a	-6.1721	105a	1.3054	1.94
85a	-5.9682	103a	1.1373	1.78
85a	-5.9682	104a	1.2336	3.87
85a	-5.9682	105a	1.3054	8.92

192 singlet∆E (eV): 6.58Osc. strength : 1.36E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	95a	0.5854	5.15
81a	-6.6051	96a	0.6638	2.49
82a	-6.4793	96a	0.6638	18.07
82a	-6.4793	97a	0.6919	4.52
82a	-6.4793	99a	0.8403	1.85
82a	-6.4793	102a	1.0614	1.45
83a	-6.2148	100a	0.9914	2.44
83a	-6.2148	101a	1.0084	7.01
84a	-6.1721	101a	1.0084	1.44
85a	-5.9682	104a	1.2336	1.61

Warning: Σc²_i < 50 %

193 singlet∆E (eV): 6.58Osc. strength : 1.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	96a	0.6638	1.69
81a	-6.6051	98a	0.8035	1.29
81a	-6.6051	99a	0.8403	1.35
82a	-6.4793	96a	0.6638	1.94
82a	-6.4793	98a	0.8035	1.26
83a	-6.2148	97a	0.6919	1.83
83a	-6.2148	99a	0.8403	2.63
83a	-6.2148	100a	0.9914	2.58
83a	-6.2148	102a	1.0614	1.82
83a	-6.2148	103a	1.1373	1.12

Warning: Σc²_i < 50 %

194 singlet∆E (eV): 6.59Osc. strength : 1.53E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	97a	0.6919	2
81a	-6.6051	99a	0.8403	1.21
82a	-6.4793	96a	0.6638	5.44
83a	-6.2148	100a	0.9914	1.37
83a	-6.2148	101a	1.0084	2.1
84a	-6.1721	100a	0.9914	1.8
87a	-5.7538	108a	1.5480	1.67
88a	-5.6817	108a	1.5480	1.13
88a	-5.6817	109a	1.5966	1.13
91a	-4.7246	115a	2.2800	7.87

Warning: Σc²_i < 50 %

195 singlet∆E (eV): 6.60Osc. strength : 1.11E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	95a	0.5854	2.81
81a	-6.6051	96a	0.6638	8.45
81a	-6.6051	97a	0.6919	2.44
82a	-6.4793	98a	0.8035	3.53
82a	-6.4793	99a	0.8403	1.98
83a	-6.2148	100a	0.9914	5.89
83a	-6.2148	101a	1.0084	1.73
83a	-6.2148	102a	1.0614	1.46
85a	-5.9682	104a	1.2336	2.25
86a	-5.9206	104a	1.2336	7.08

Warning: Σc²_i < 50 %

196 singlet∆E (eV): 6.60Osc. strength : 8.69E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-6.2148	101a	1.0084	2.11
86a	-5.9206	104a	1.2336	2.63
89a	-5.4298	109a	1.5966	1.77
89a	-5.4298	110a	1.8417	1.66
91a	-4.7246	114a	2.2026	2.83
91a	-4.7246	115a	2.2800	5.6
91a	-4.7246	116a	2.3893	10.55
91a	-4.7246	117a	2.4624	17.05
91a	-4.7246	118a	2.5636	3.43
91a	-4.7246	119a	2.6400	2.91

197 singlet∆E (eV): 6.61Osc. strength : 1.94E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	94a	0.3230	1.92
81a	-6.6051	96a	0.6638	1
81a	-6.6051	97a	0.6919	1.46
81a	-6.6051	98a	0.8035	2.37
81a	-6.6051	99a	0.8403	1.82
82a	-6.4793	95a	0.5854	1.44
82a	-6.4793	98a	0.8035	12.77
83a	-6.2148	99a	0.8403	1.2
83a	-6.2148	101a	1.0084	1.04
83a	-6.2148	103a	1.1373	3.96

Warning: Σc²_i < 50 %

198 singlet∆E (eV): 6.62Osc. strength : 2.13E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	95a	0.5854	5.53
81a	-6.6051	96a	0.6638	6.48
81a	-6.6051	97a	0.6919	2.34
81a	-6.6051	98a	0.8035	4.78
81a	-6.6051	99a	0.8403	1.37
82a	-6.4793	97a	0.6919	1.79
82a	-6.4793	99a	0.8403	2.41
82a	-6.4793	100a	0.9914	1.01
83a	-6.2148	100a	0.9914	1.72
83a	-6.2148	101a	1.0084	4.74

Warning: Σc²_i < 50 %

199 singlet∆E (eV): 6.63Osc. strength : 1.51E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	95a	0.5854	2.4
81a	-6.6051	97a	0.6919	1.23
81a	-6.6051	98a	0.8035	3.66
85a	-5.9682	101a	1.0084	1.01
85a	-5.9682	104a	1.2336	3.99
85a	-5.9682	105a	1.3054	4.07
85a	-5.9682	106a	1.4300	2.02
86a	-5.9206	104a	1.2336	2.31
86a	-5.9206	108a	1.5480	3.11
88a	-5.6817	106a	1.4300	1.87

Warning: Σc²_i < 50 %

200 singlet∆E (eV): 6.63Osc. strength : 3.94E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-6.6051	95a	0.5854	1.53
81a	-6.6051	97a	0.6919	4.3
82a	-6.4793	96a	0.6638	1.51
82a	-6.4793	98a	0.8035	7.44
82a	-6.4793	103a	1.1373	1.23
83a	-6.2148	96a	0.6638	1.18
83a	-6.2148	100a	0.9914	7.51
83a	-6.2148	103a	1.1373	1.69
84a	-6.1721	101a	1.0084	2.81
85a	-5.9682	101a	1.0084	1.24

Warning: Σc²_i < 50 %

Final results


Total Energy	-1850.07763124	Eh
Final Single Point Energy	-1849.98492875
CPCM Dielectric	-0.89638429	Eh
Nuclear Repulsion	2289.18503843	Eh

Report data

This HTML file

Title:	/Principal_dataset/3k 3k-f-anion_methanol__TDDFT
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328663
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C13H8N6O3S2
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