/Principal_dataset/3b 3b-f-anion_dmso_

JOB |

Atomic coordinates [Å]

35
/Principal_dataset/3b 3b-f-anion_dmso__TDDFT
S	3.940114	-1.708945	-3.979908
S	-5.831518	0.232501	-0.885175
H	1.651665	0.349983	5.152867
N	0.289912	-3.672933	-1.277345
N	-1.127782	1.455246	0.006193
O	1.485953	0.885985	-0.592163
O	-2.297503	-3.147512	-0.258781
C	-0.190307	-1.353621	0.351285
C	2.160106	-0.464815	3.225072
C	1.688515	-0.868282	1.984989
C	1.284345	0.029627	4.183690
C	0.334073	-0.791366	1.663103
C	-0.067344	0.107308	3.880962
C	-0.532373	-0.301267	2.637912
C	-1.587116	-0.908428	-0.028895
C	-2.577772	-1.910400	-0.274039
C	-1.994630	0.412939	-0.177036
N	-3.865652	-1.529919	-0.530021
N	-3.266655	0.761847	-0.460797
C	-4.159429	-0.229960	-0.596271
N	1.943930	-2.641719	-2.495364
C	2.701783	-1.560543	-2.739673
C	1.022740	-2.532220	-1.518997
N	2.569398	-0.390455	-2.115695
C	0.826449	-1.374787	-0.772496
C	1.620617	-0.245779	-1.141151
H	0.370019	-4.352153	-2.019238
H	-0.663445	-3.543058	-0.912262
H	-0.123990	1.263763	-0.153894
H	-1.470896	2.331092	-0.358173
H	-0.348198	-2.409659	0.602072
H	3.221015	-0.534482	3.444104
H	2.384514	-1.245440	1.243923
H	-0.768603	0.489313	4.616271
H	-1.591595	-0.237361	2.415800

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

MOLECULAR INFO


Multiplicity	1
Charge	-4

Bond distances

Atom1	Atom2	Distance
S1	C22	1.758883
S2	C20	1.758754
H3	C11	1.084830
N4	C23	1.377192
N4	H27	1.009040
N4	H28	1.029098
N5	C17	1.367992
N5	H29	1.034356
N5	H30	1.008760
O6	C26	1.265074
O7	C16	1.268554
C8	C15	1.514533
C8	H31	1.096832
C8	C25	1.515627
C8	C12	1.520517
C9	C10	1.386719
C9	H32	1.085521
C9	C11	1.389381
C10	C12	1.394288
C10	H33	1.084362
C11	C13	1.387351
C12	C14	1.393262
C13	H34	1.085528
C13	C14	1.388654
C14	H35	1.084144
C15	C16	1.430190
C15	C17	1.390692
C16	N18	1.367087
C17	N19	1.349187
N18	C20	1.334387
N19	C20	1.341298
N21	C23	1.346801
N21	C22	1.342747
C22	N24	1.332659
C23	C25	1.391203
N24	C26	1.367791
C25	C26	1.428730

Solvation input


CPCM Dielectric	-0.86909343Eh
Parameters:
Epsilon	46.8260
Refrac	1.4170
Epsilon function type	CPCM
Radii (Å):
S	2.4900
H	1.2000
N	1.8900
O	2.2940
C	1.8500

Total SCF energy

	Value	Units
Total Energy	-1852.26664382	Eh
Nuclear Repulsion	2398.47191697	Eh
Electronic Energy	-4250.73856078	Eh
One Electron Energy	-7400.99287170	Eh
Two Electron Energy	3150.25431091	Eh
Potential Energy	-3697.49336559	Eh
Kinetic Energy	1845.22672178	Eh
Virial Ratio	2.00381521

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-4

Dipole moment

	NUC	ELEC	TOTAL
x	5.38324	-2.43364	2.94960
y	0.67972	-0.46839	0.21133
z	16.38294	-7.75438	8.62856
μ [Debye]			23.18432

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	-68.070510	0.00	0	0.0000
1	singlet	-67.932602	3.75	30267	330.395	1.45E-03	1.11E-01	-5.49E-02	1.78E-02	1.25E-01
2	singlet	-67.930720	3.80	30680	325.947	1.75E-02	-1.77E-01	-2.07E-02	3.95E-01	4.34E-01
3	singlet	-67.929770	3.83	30889	323.747	3.56E-02	-5.92E-01	1.48E-01	8.29E-02	6.16E-01
4	singlet	-67.924699	3.97	32002	312.488	6.28E-02	2.79E-01	-1.08E-01	7.46E-01	8.04E-01
5	singlet	-67.919986	4.10	33036	302.703	3.96E-02	1.32E-01	6.10E-01	-6.93E-02	6.28E-01
6	singlet	-67.919641	4.11	33112	302.011	3.99E-02	1.46E-01	5.98E-01	1.28E-01	6.29E-01
7	singlet	-67.915606	4.22	33997	294.143	1.01E-02	-2.34E-01	1.79E-01	1.07E-01	3.13E-01
8	singlet	-67.913284	4.28	34507	289.800	1.22E-01	7.38E-01	-2.73E-01	-7.38E-01	1.07
9	singlet	-67.913070	4.28	34554	289.406	4.32E-01	1.92	-4.33E-01	-4.82E-01	2.02
10	singlet	-67.912393	4.30	34703	288.166	4.74E-04	-3.80E-04	-5.61E-02	-3.66E-02	6.70E-02
11	singlet	-67.912140	4.31	34758	287.706	2.83E-02	7.15E-02	1.23E-02	5.13E-01	5.18E-01
12	singlet	-67.911616	4.32	34873	286.757	2.19E-02	-4.52E-01	-4.30E-02	8.95E-03	4.54E-01
13	singlet	-67.911217	4.33	34961	286.039	4.28E-02	6.18E-01	-1.05E-01	-1.00E-01	6.35E-01
14	singlet	-67.909304	4.39	35380	282.645	8.73E-03	-1.39E-01	8.89E-02	2.32E-01	2.85E-01
15	singlet	-67.908727	4.40	35507	281.637	3.26E-02	5.36E-01	-9.63E-02	7.18E-02	5.49E-01
16	singlet	-67.906647	4.46	35964	278.062	7.61E-04	-5.44E-03	8.32E-02	2.11E-03	8.34E-02
17	singlet	-67.906305	4.47	36039	277.483	2.46E-03	9.75E-02	-7.73E-02	8.35E-02	1.49E-01
18	singlet	-67.905848	4.48	36139	276.712	8.58E-02	2.90E-01	-4.22E-02	8.34E-01	8.84E-01
19	singlet	-67.904643	4.51	36403	274.702	7.94E-03	-8.66E-02	-2.51E-01	3.59E-02	2.68E-01
20	singlet	-67.903934	4.53	36559	273.534	7.59E-03	5.95E-03	2.13E-01	-1.51E-01	2.61E-01
21	singlet	-67.902320	4.58	36913	270.907	2.80E-02	-1.61E-01	-4.13E-01	-2.30E-01	5.00E-01
22	singlet	-67.902013	4.58	36981	270.414	9.00E-03	-2.24E-02	-1.44E-01	2.42E-01	2.83E-01
23	singlet	-67.901822	4.59	37022	270.109	1.20E-02	-6.13E-02	-2.42E-01	-2.10E-01	3.27E-01
24	singlet	-67.900352	4.63	37345	267.775	3.47E-02	-1.31E-01	1.63E-01	-5.12E-01	5.53E-01
25	singlet	-67.899703	4.65	37488	266.758	6.11E-04	-2.70E-02	-5.23E-02	4.35E-02	7.32E-02
26	singlet	-67.897307	4.71	38013	263.067	2.96E-02	-4.51E-03	-2.76E-01	4.24E-01	5.06E-01
27	singlet	-67.896081	4.75	38283	261.218	1.02E-02	1.66E-01	1.99E-01	-1.42E-01	2.96E-01
28	singlet	-67.895884	4.75	38326	260.924	6.30E-04	-6.91E-03	6.60E-02	3.18E-02	7.36E-02
29	singlet	-67.895494	4.76	38411	260.342	1.48E-02	1.66E-01	-2.54E-01	-1.85E-01	3.56E-01
30	singlet	-67.895023	4.78	38515	259.643	2.58E-03	4.84E-02	-1.37E-01	-2.73E-02	1.48E-01
31	singlet	-67.893835	4.81	38775	257.898	1.45E-02	2.57E-01	2.21E-01	-9.41E-02	3.51E-01
32	singlet	-67.893689	4.81	38807	257.685	2.71E-02	3.44E-01	-6.95E-02	3.26E-01	4.79E-01
33	singlet	-67.893280	4.82	38897	257.090	7.26E-03	-5.25E-02	1.41E-01	-1.96E-01	2.48E-01
34	singlet	-67.892778	4.84	39007	256.364	1.43E-02	-2.47E-01	2.99E-02	2.43E-01	3.48E-01
35	singlet	-67.892410	4.85	39088	255.835	1.22E-02	-3.03E-01	-7.32E-02	-7.77E-02	3.21E-01
36	singlet	-67.891855	4.86	39210	255.039	1.65E-02	2.14E-01	-2.03E-01	-2.27E-01	3.73E-01
37	singlet	-67.891617	4.87	39262	254.700	2.46E-02	1.57E-01	-2.01E-01	3.75E-01	4.54E-01
38	singlet	-67.890982	4.89	39402	253.800	1.05E-02	-2.03E-01	1.20E-01	-1.79E-01	2.96E-01
39	singlet	-67.890782	4.89	39446	253.517	3.47E-02	-3.49E-02	4.33E-01	3.17E-01	5.38E-01
40	singlet	-67.890606	4.90	39484	253.268	2.25E-02	1.65E-01	-1.86E-01	-3.54E-01	4.33E-01
41	singlet	-67.889411	4.93	39747	251.597	5.90E-03	-6.43E-02	2.00E-01	-6.84E-02	2.21E-01
42	singlet	-67.888514	4.95	39943	250.357	4.61E-02	5.72E-01	-2.28E-01	-5.40E-03	6.16E-01
43	singlet	-67.888076	4.96	40039	249.757	4.32E-02	2.93E-01	1.09E-01	5.07E-01	5.96E-01
44	singlet	-67.887277	4.99	40215	248.667	8.73E-02	-5.92E-01	-1.36E-02	6.03E-01	8.45E-01
45	singlet	-67.887099	4.99	40254	248.425	5.95E-03	-1.29E-01	-1.00E-01	1.47E-01	2.20E-01
46	singlet	-67.886431	5.01	40401	247.524	8.02E-04	3.21E-02	7.41E-02	3.03E-03	8.08E-02
47	singlet	-67.885693	5.03	40562	246.537	3.99E-02	5.24E-01	-2.10E-01	-6.93E-02	5.69E-01
48	singlet	-67.885558	5.03	40592	246.356	5.31E-03	1.95E-01	6.33E-02	2.80E-02	2.07E-01
49	singlet	-67.884985	5.05	40718	245.595	5.83E-02	6.77E-01	-1.08E-01	-3.08E-02	6.86E-01
50	singlet	-67.884154	5.07	40900	244.500	3.13E-02	3.21E-01	-9.21E-02	3.74E-01	5.02E-01
51	singlet	-67.882853	5.11	41186	242.805	3.93E-02	2.66E-01	-7.54E-02	-4.87E-01	5.60E-01
52	singlet	-67.881483	5.14	41486	241.046	8.57E-03	-2.32E-01	1.30E-02	-1.18E-01	2.60E-01
53	singlet	-67.881070	5.15	41577	240.519	8.40E-03	-1.24E-01	1.81E-01	1.34E-01	2.57E-01
54	singlet	-67.880967	5.16	41600	240.389	2.09E-02	-2.90E-01	2.83E-01	-3.60E-02	4.07E-01
55	singlet	-67.880609	5.17	41678	239.936	4.39E-03	1.03E-01	1.41E-01	-6.45E-02	1.86E-01
56	singlet	-67.880559	5.17	41689	239.873	3.35E-03	2.81E-02	1.60E-01	2.89E-03	1.62E-01
57	singlet	-67.879688	5.19	41880	238.778	1.45E-03	-9.81E-02	-3.43E-02	-2.48E-02	1.06E-01
58	singlet	-67.879450	5.20	41933	238.481	2.10E-03	2.14E-02	-1.23E-01	-2.82E-02	1.28E-01
59	singlet	-67.878532	5.22	42134	237.340	7.75E-03	7.61E-02	-2.34E-01	-5.76E-03	2.46E-01
60	singlet	-67.878185	5.23	42210	236.912	3.03E-02	-2.89E-01	4.02E-02	3.89E-01	4.86E-01
61	singlet	-67.877866	5.24	42280	236.519	1.46E-02	1.04E-01	-1.60E-01	-2.78E-01	3.37E-01
62	singlet	-67.877755	5.25	42305	236.383	2.28E-02	-4.19E-01	-8.81E-03	-4.22E-02	4.21E-01
63	singlet	-67.877393	5.25	42384	235.940	5.83E-03	-1.03E-02	8.68E-02	1.94E-01	2.12E-01
64	singlet	-67.876529	5.28	42574	234.889	2.79E-02	-1.56E-01	3.49E-01	-2.63E-01	4.64E-01
65	singlet	-67.876166	5.29	42653	234.450	1.51E-02	-1.09E-01	-2.76E-01	1.68E-01	3.42E-01
66	singlet	-67.876021	5.29	42685	234.275	8.94E-03	-1.12E-01	-2.01E-01	-1.26E-01	2.62E-01
67	singlet	-67.875592	5.30	42779	233.759	6.87E-03	2.28E-01	1.61E-02	-2.49E-02	2.30E-01
68	singlet	-67.875416	5.31	42818	233.549	3.46E-03	1.53E-01	3.34E-02	-4.41E-02	1.63E-01
69	singlet	-67.875281	5.31	42848	233.387	4.52E-03	1.23E-01	2.99E-02	-1.36E-01	1.86E-01
70	singlet	-67.875081	5.32	42892	233.149	3.44E-02	2.48E-02	-3.44E-02	5.12E-01	5.14E-01
71	singlet	-67.874391	5.34	43043	232.329	1.54E-03	-6.06E-02	-8.36E-02	3.41E-02	1.08E-01
72	singlet	-67.874147	5.34	43097	232.039	3.67E-04	3.73E-02	-1.08E-02	3.60E-02	5.30E-02
73	singlet	-67.873861	5.35	43159	231.702	1.28E-02	-2.58E-01	-1.61E-01	-6.92E-02	3.12E-01
74	singlet	-67.873382	5.36	43264	231.140	1.11E-03	2.65E-02	-6.01E-02	6.43E-02	9.20E-02
75	singlet	-67.873284	5.37	43286	231.025	1.97E-02	2.04E-01	3.17E-01	8.68E-02	3.87E-01
76	singlet	-67.872986	5.37	43351	230.676	2.83E-02	-3.12E-01	-3.10E-01	-1.47E-01	4.63E-01
77	singlet	-67.872492	5.39	43460	230.101	1.08E-02	-1.27E-01	-1.75E-01	-1.86E-01	2.86E-01
78	singlet	-67.872419	5.39	43476	230.016	2.78E-02	3.09E-01	2.80E-01	-1.90E-01	4.59E-01
79	singlet	-67.872044	5.40	43558	229.580	9.36E-03	2.12E-01	9.88E-02	1.25E-01	2.66E-01
80	singlet	-67.871818	5.41	43608	229.320	2.34E-02	2.99E-01	2.48E-01	1.60E-01	4.20E-01
81	singlet	-67.871506	5.42	43676	228.961	3.03E-03	1.13E-01	-9.93E-02	-1.17E-02	1.51E-01
82	singlet	-67.871082	5.43	43769	228.474	2.79E-03	-1.96E-02	1.04E-01	-9.84E-02	1.44E-01
83	singlet	-67.870895	5.43	43810	228.259	3.48E-02	-3.47E-01	-2.75E-01	-2.55E-01	5.11E-01
84	singlet	-67.870880	5.43	43814	228.242	1.34E-02	2.58E-01	1.74E-02	1.83E-01	3.17E-01
85	singlet	-67.870484	5.44	43900	227.791	9.94E-03	1.73E-01	-1.77E-01	-1.13E-01	2.73E-01
86	singlet	-67.869764	5.46	44059	226.973	5.79E-03	2.16E-02	1.91E-02	-2.06E-01	2.08E-01
87	singlet	-67.869168	5.48	44189	226.302	3.22E-03	1.33E-01	-3.05E-03	-7.87E-02	1.55E-01
88	singlet	-67.868885	5.49	44251	225.984	2.51E-02	1.78E-01	9.66E-03	-3.94E-01	4.32E-01
89	singlet	-67.868533	5.50	44329	225.590	1.10E-02	1.65E-01	1.69E-01	1.60E-01	2.86E-01
90	singlet	-67.868438	5.50	44350	225.484	5.89E-03	-1.53E-01	3.04E-02	-1.38E-01	2.09E-01
91	singlet	-67.868231	5.50	44395	225.254	2.81E-03	-6.66E-02	-3.67E-02	-1.22E-01	1.44E-01
92	singlet	-67.867935	5.51	44460	224.924	6.29E-03	-1.55E-01	-1.49E-01	-1.19E-02	2.15E-01
93	singlet	-67.867209	5.53	44619	224.121	5.12E-03	-7.12E-02	4.51E-02	-1.75E-01	1.94E-01
94	singlet	-67.866780	5.54	44713	223.650	2.19E-02	5.65E-02	-3.91E-01	6.73E-02	4.01E-01
95	singlet	-67.866239	5.56	44832	223.057	9.68E-03	-7.72E-02	-1.58E-01	-2.00E-01	2.66E-01
96	singlet	-67.865880	5.57	44911	222.665	6.36E-03	1.53E-01	1.18E-01	-9.39E-02	2.15E-01
97	singlet	-67.865475	5.58	45000	222.225	9.72E-03	-2.57E-01	-6.77E-02	1.65E-02	2.66E-01
98	singlet	-67.865230	5.59	45053	221.961	6.38E-03	1.39E-01	-1.46E-01	7.53E-02	2.16E-01
99	singlet	-67.864953	5.59	45114	221.661	1.08E-02	-2.67E-02	-2.72E-01	6.45E-02	2.80E-01
100	singlet	-67.864479	5.61	45218	221.151	1.03E-02	-1.96E-01	-1.66E-01	9.38E-02	2.73E-01
101	singlet	-67.863614	5.63	45408	220.227	4.78E-03	6.35E-02	1.74E-01	-1.65E-02	1.86E-01
102	singlet	-67.863433	5.63	45448	220.034	5.95E-02	-6.43E-01	-1.13E-01	6.62E-02	6.56E-01
103	singlet	-67.863370	5.64	45462	219.967	2.32E-02	-3.91E-01	-1.00E-02	1.20E-01	4.09E-01
104	singlet	-67.862726	5.65	45603	219.286	1.55E-02	3.27E-01	-6.91E-02	-1.58E-02	3.35E-01
105	singlet	-67.862496	5.66	45654	219.043	1.07E-02	2.73E-01	5.06E-02	1.31E-02	2.78E-01
106	singlet	-67.862390	5.66	45677	218.931	5.32E-03	-7.34E-02	-1.39E-01	-1.16E-01	1.95E-01
107	singlet	-67.861975	5.67	45768	218.496	3.12E-02	-4.64E-01	-9.53E-02	-8.51E-03	4.74E-01
108	singlet	-67.861810	5.68	45804	218.324	6.95E-02	-5.39E-01	2.90E-01	3.53E-01	7.06E-01
109	singlet	-67.861615	5.68	45847	218.119	4.21E-03	2.13E-02	1.32E-01	1.10E-01	1.73E-01
110	singlet	-67.861169	5.70	45945	217.654	6.92E-03	1.35E-01	1.12E-01	-1.36E-01	2.22E-01
111	singlet	-67.860737	5.71	46040	217.206	5.10E-02	-5.10E-01	2.98E-01	1.22E-01	6.03E-01
112	singlet	-67.860522	5.71	46087	216.984	1.62E-03	-5.51E-02	-5.37E-02	7.53E-02	1.07E-01
113	singlet	-67.860185	5.72	46161	216.636	8.44E-03	2.92E-02	-2.03E-02	-2.42E-01	2.45E-01
114	singlet	-67.860083	5.73	46183	216.531	5.39E-03	1.95E-03	1.58E-01	-1.15E-01	1.96E-01
115	singlet	-67.859899	5.73	46223	216.343	2.09E-02	3.85E-01	-5.34E-03	-3.20E-02	3.86E-01
116	singlet	-67.859541	5.74	46302	215.975	4.92E-03	-8.18E-02	-1.66E-01	-2.71E-02	1.87E-01
117	singlet	-67.859310	5.75	46353	215.739	1.01E-02	-1.79E-01	5.70E-02	-1.91E-01	2.68E-01
118	singlet	-67.859042	5.75	46412	215.466	8.18E-03	-2.29E-01	1.25E-02	-7.22E-02	2.40E-01
119	singlet	-67.858843	5.76	46455	215.263	7.85E-03	1.49E-01	-2.84E-02	-1.80E-01	2.35E-01
120	singlet	-67.858619	5.77	46504	215.035	1.15E-02	-4.44E-02	1.62E-01	-2.30E-01	2.85E-01
121	singlet	-67.858295	5.77	46576	214.707	7.24E-03	-6.41E-02	8.31E-02	2.00E-01	2.26E-01
122	singlet	-67.858082	5.78	46622	214.492	6.62E-03	-1.84E-01	-3.69E-02	-1.06E-01	2.16E-01
123	singlet	-67.857878	5.79	46667	214.286	5.02E-03	-1.67E-01	-8.57E-02	4.98E-03	1.88E-01
124	singlet	-67.857693	5.79	46708	214.100	9.18E-03	-2.46E-01	2.38E-03	-6.28E-02	2.54E-01
125	singlet	-67.857190	5.80	46818	213.595	4.57E-04	-2.57E-02	5.04E-02	-3.05E-03	5.67E-02
126	singlet	-67.857065	5.81	46846	213.470	2.17E-02	3.55E-01	-1.54E-01	-4.86E-02	3.90E-01
127	singlet	-67.856997	5.81	46861	213.401	1.04E-03	-1.59E-02	8.15E-02	2.11E-02	8.57E-02
128	singlet	-67.856797	5.82	46904	213.202	1.12E-02	7.13E-02	1.91E-01	1.93E-01	2.81E-01
129	singlet	-67.856603	5.82	46947	213.009	2.11E-03	8.80E-02	-6.21E-02	-5.65E-02	1.21E-01
130	singlet	-67.856017	5.84	47076	212.426	2.80E-02	-1.35E-01	4.11E-01	-9.14E-02	4.43E-01
131	singlet	-67.855868	5.84	47108	212.279	6.77E-03	3.18E-02	2.74E-02	-2.13E-01	2.17E-01
132	singlet	-67.855319	5.86	47229	211.737	3.68E-02	3.39E-01	2.74E-01	-2.57E-01	5.07E-01
133	singlet	-67.855125	5.86	47271	211.547	3.72E-04	-4.21E-02	-1.73E-02	2.26E-02	5.09E-02
134	singlet	-67.854804	5.87	47342	211.232	8.62E-03	-2.24E-01	3.70E-02	9.08E-02	2.44E-01
135	singlet	-67.854754	5.87	47353	211.183	3.81E-03	-6.28E-02	-1.06E-01	-1.06E-01	1.62E-01
136	singlet	-67.854545	5.88	47399	210.979	2.12E-02	1.84E-01	-3.02E-01	-1.48E-01	3.84E-01
137	singlet	-67.854053	5.89	47507	210.499	4.58E-02	-6.99E-02	5.18E-01	-2.08E-01	5.63E-01
138	singlet	-67.853644	5.90	47596	210.102	2.53E-02	3.91E-01	1.25E-01	7.88E-02	4.18E-01
139	singlet	-67.853379	5.91	47655	209.846	3.53E-03	-5.77E-02	1.45E-02	1.44E-01	1.56E-01
140	singlet	-67.853042	5.92	47729	209.520	1.19E-02	-3.63E-02	-1.26E-01	2.55E-01	2.87E-01
141	singlet	-67.852746	5.93	47794	209.235	2.55E-02	2.16E-01	-1.39E-01	-3.31E-01	4.19E-01
142	singlet	-67.852237	5.94	47905	208.748	1.26E-02	-2.23E-01	-1.40E-01	-1.31E-01	2.94E-01
143	singlet	-67.851882	5.95	47983	208.409	2.95E-03	-9.79E-02	9.84E-02	-3.16E-02	1.42E-01
144	singlet	-67.851577	5.96	48050	208.119	2.77E-02	1.60E-01	-1.68E-01	3.68E-01	4.36E-01
145	singlet	-67.851210	5.97	48131	207.770	2.55E-02	-1.70E-01	-2.72E-01	-2.67E-01	4.17E-01
146	singlet	-67.851045	5.97	48167	207.614	4.48E-03	-7.66E-02	-1.23E-01	9.74E-02	1.75E-01
147	singlet	-67.850701	5.98	48242	207.289	1.51E-02	1.94E-01	-1.71E-02	-2.55E-01	3.21E-01
148	singlet	-67.850516	5.99	48283	207.115	1.59E-02	2.37E-01	-2.29E-01	2.50E-04	3.29E-01
149	singlet	-67.850433	5.99	48301	207.037	2.19E-02	4.98E-02	-2.81E-01	-2.60E-01	3.86E-01
150	singlet	-67.850252	5.99	48341	206.866	4.48E-03	-1.27E-01	-1.14E-01	3.51E-02	1.74E-01
151	singlet	-67.849933	6.00	48411	206.568	3.33E-02	4.30E-01	-3.64E-03	-2.03E-01	4.76E-01
152	singlet	-67.849652	6.01	48472	206.305	8.15E-03	-1.14E-01	6.23E-02	-1.96E-01	2.35E-01
153	singlet	-67.849439	6.02	48519	206.106	2.22E-02	-3.81E-01	6.07E-02	-3.99E-02	3.88E-01
154	singlet	-67.848946	6.03	48628	205.647	1.20E-02	-1.35E-01	2.18E-01	1.25E-01	2.85E-01
155	singlet	-67.848830	6.03	48653	205.539	1.19E-02	-7.78E-02	-2.69E-01	-4.97E-02	2.84E-01
156	singlet	-67.848493	6.04	48727	205.227	3.30E-03	-4.28E-02	-1.40E-01	2.90E-02	1.49E-01
157	singlet	-67.848078	6.05	48818	204.844	3.53E-03	1.00E-02	-1.16E-01	-1.01E-01	1.54E-01
158	singlet	-67.847897	6.06	48858	204.678	6.11E-03	-1.86E-01	6.17E-02	-5.19E-02	2.02E-01
159	singlet	-67.847560	6.07	48932	204.369	2.51E-02	-1.76E-01	-5.12E-02	3.68E-01	4.11E-01
160	singlet	-67.846477	6.10	49169	203.381	1.40E-02	-1.72E-01	-2.04E-02	2.52E-01	3.07E-01
161	singlet	-67.846337	6.10	49200	203.254	8.44E-03	-3.64E-02	2.06E-01	1.12E-01	2.37E-01
162	singlet	-67.846248	6.10	49220	203.173	1.69E-02	-2.21E-01	-2.03E-01	-1.50E-01	3.36E-01
163	singlet	-67.845998	6.11	49275	202.947	1.23E-03	7.25E-03	-8.93E-02	-1.39E-02	9.07E-02
164	singlet	-67.845649	6.12	49351	202.632	3.17E-02	3.10E-02	-3.36E-01	3.12E-01	4.60E-01
165	singlet	-67.845504	6.12	49383	202.501	2.14E-02	-1.14E-01	-2.47E-01	-2.62E-01	3.78E-01
166	singlet	-67.845112	6.13	49469	202.149	4.68E-03	-1.10E-02	1.75E-01	1.38E-02	1.76E-01
167	singlet	-67.844972	6.14	49500	202.024	3.01E-02	-2.15E-01	-3.35E-01	-2.03E-01	4.47E-01
168	singlet	-67.844784	6.14	49541	201.855	1.61E-02	-2.96E-01	1.37E-01	-5.49E-03	3.27E-01
169	singlet	-67.844681	6.15	49563	201.764	1.15E-03	8.41E-02	-9.53E-03	-2.19E-02	8.74E-02
170	singlet	-67.844478	6.15	49608	201.582	5.18E-02	-2.97E-01	-4.22E-01	2.76E-01	5.86E-01
171	singlet	-67.843827	6.17	49751	201.003	1.80E-02	9.58E-02	1.17E-01	3.10E-01	3.45E-01
172	singlet	-67.843658	6.17	49788	200.854	9.64E-03	1.80E-01	7.63E-02	1.59E-01	2.52E-01
173	singlet	-67.843478	6.18	49828	200.694	1.66E-02	2.49E-01	-2.10E-01	5.60E-02	3.31E-01
174	singlet	-67.843298	6.18	49867	200.536	3.29E-02	-2.67E-01	3.82E-01	-7.70E-03	4.66E-01
175	singlet	-67.843030	6.19	49926	200.299	1.39E-02	1.30E-01	8.96E-02	-2.58E-01	3.03E-01
176	singlet	-67.842485	6.20	50046	199.820	4.61E-03	-6.49E-02	1.53E-01	5.13E-02	1.74E-01
177	singlet	-67.842268	6.21	50093	199.630	1.81E-02	-7.93E-03	1.40E-01	3.15E-01	3.44E-01
178	singlet	-67.841800	6.22	50196	199.222	5.25E-02	1.52E-01	5.62E-01	6.47E-02	5.86E-01
179	singlet	-67.841744	6.22	50208	199.173	3.37E-02	-3.90E-01	-2.45E-01	-9.26E-02	4.70E-01
180	singlet	-67.841452	6.23	50272	198.919	7.42E-02	5.64E-01	3.98E-01	8.94E-02	6.97E-01
181	singlet	-67.841276	6.24	50311	198.766	2.40E-02	2.81E-01	-1.13E-01	-2.54E-01	3.96E-01
182	singlet	-67.841268	6.24	50313	198.759	5.09E-02	-9.05E-02	-5.70E-01	1.66E-03	5.77E-01
183	singlet	-67.840864	6.25	50401	198.409	9.64E-03	-2.08E-01	1.31E-01	4.86E-02	2.50E-01
184	singlet	-67.840684	6.25	50441	198.254	2.97E-02	3.41E-01	1.92E-01	2.00E-01	4.40E-01
185	singlet	-67.840400	6.26	50503	198.010	7.36E-03	-9.57E-03	-1.77E-01	-1.27E-01	2.19E-01
186	singlet	-67.840287	6.26	50528	197.913	4.84E-02	-2.11E-01	4.09E-01	3.21E-01	5.62E-01
187	singlet	-67.839955	6.27	50601	197.628	3.82E-03	-6.97E-02	-5.20E-02	1.31E-01	1.57E-01
188	singlet	-67.839813	6.28	50632	197.506	1.53E-02	9.93E-02	2.65E-01	1.39E-01	3.15E-01
189	singlet	-67.839572	6.28	50685	197.300	1.39E-02	6.72E-02	2.87E-01	6.27E-02	3.01E-01
190	singlet	-67.839098	6.30	50789	196.896	2.11E-02	-1.74E-01	-3.26E-01	-1.43E-02	3.70E-01
191	singlet	-67.838757	6.31	50864	196.606	6.50E-03	-1.41E-01	-1.47E-01	1.70E-02	2.05E-01
192	singlet	-67.838556	6.31	50908	196.435	2.78E-02	-7.97E-02	2.37E-01	3.42E-01	4.24E-01
193	singlet	-67.838360	6.32	50951	196.270	2.92E-03	1.15E-02	1.05E-02	1.36E-01	1.37E-01
194	singlet	-67.838291	6.32	50966	196.212	5.19E-02	1.70E-01	5.51E-01	4.37E-02	5.79E-01
195	singlet	-67.838046	6.33	51020	196.005	7.62E-03	-5.14E-02	-1.53E-01	-1.51E-01	2.21E-01
196	singlet	-67.837459	6.34	51149	195.511	5.48E-03	1.77E-01	3.44E-02	-4.98E-02	1.87E-01
197	singlet	-67.837391	6.34	51163	195.454	8.09E-03	-1.23E-02	1.99E-01	1.10E-01	2.28E-01
198	singlet	-67.836968	6.35	51256	195.100	6.22E-03	-9.33E-02	1.71E-01	4.48E-02	2.00E-01
199	singlet	-67.836873	6.36	51277	195.020	2.24E-02	-2.25E-01	-2.45E-01	-1.81E-01	3.79E-01
200	singlet	-67.836517	6.37	51355	194.724	5.29E-02	4.54E-02	-5.37E-01	-2.21E-01	5.82E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.75Osc. strength : 1.45E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-4.7061	100a	0.4794	2.92
96a	-4.3044	97a	0.1880	88.26
96a	-4.3044	99a	0.2874	1.77
96a	-4.3044	101a	0.5172	3.39

2 singlet∆E (eV): 3.80Osc. strength : 1.75E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-5.2548	98a	0.2391	1.42
96a	-4.3044	98a	0.2391	91.93
96a	-4.3044	99a	0.2874	2.25
96a	-4.3044	101a	0.5172	1.62

3 singlet∆E (eV): 3.83Osc. strength : 3.56E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-5.2548	99a	0.2874	1.56
95a	-4.7061	100a	0.4794	1.21
96a	-4.3044	98a	0.2391	3.4
96a	-4.3044	99a	0.2874	89.46
96a	-4.3044	101a	0.5172	2.12

4 singlet∆E (eV): 3.97Osc. strength : 6.28E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-4.7383	97a	0.1880	1.56
95a	-4.7061	97a	0.1880	19.72
95a	-4.7061	98a	0.2391	1.55
95a	-4.7061	99a	0.2874	2.5
95a	-4.7061	101a	0.5172	4.05
96a	-4.3044	100a	0.4794	59.45
96a	-4.3044	101a	0.5172	2.9

5 singlet∆E (eV): 4.10Osc. strength : 3.96E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-4.7269	97a	0.1880	34.81
94a	-4.7269	98a	0.2391	7.96
94a	-4.7269	99a	0.2874	4.37
94a	-4.7269	100a	0.4794	20.45
94a	-4.7269	101a	0.5172	21.08
94a	-4.7269	103a	0.8171	1.66
94a	-4.7269	104a	0.8741	2.55
94a	-4.7269	105a	0.9268	3.02

6 singlet∆E (eV): 4.11Osc. strength : 3.99E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-4.7383	97a	0.1880	37.27
93a	-4.7383	99a	0.2874	3.42
93a	-4.7383	100a	0.4794	35.24
93a	-4.7383	101a	0.5172	2.46
93a	-4.7383	102a	0.7191	3.28
93a	-4.7383	104a	0.8741	2.59
93a	-4.7383	105a	0.9268	2.77
95a	-4.7061	97a	0.1880	4.44
95a	-4.7061	100a	0.4794	3.62

7 singlet∆E (eV): 4.22Osc. strength : 1.01E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-5.2548	97a	0.1880	2.31
95a	-4.7061	100a	0.4794	7.44
95a	-4.7061	104a	0.8741	2.59
96a	-4.3044	97a	0.1880	6.69
96a	-4.3044	98a	0.2391	1.15
96a	-4.3044	99a	0.2874	2.9
96a	-4.3044	100a	0.4794	3.09
96a	-4.3044	101a	0.5172	59.87
96a	-4.3044	102a	0.7191	1.91
96a	-4.3044	105a	0.9268	4.86

8 singlet∆E (eV): 4.28Osc. strength : 1.22E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-4.7383	97a	0.1880	1.37
93a	-4.7383	98a	0.2391	1.03
95a	-4.7061	97a	0.1880	29.22
95a	-4.7061	98a	0.2391	32.37
95a	-4.7061	99a	0.2874	11.97
96a	-4.3044	100a	0.4794	3.32
96a	-4.3044	103a	0.8171	9.13
96a	-4.3044	105a	0.9268	1.57

9 singlet∆E (eV): 4.28Osc. strength : 4.32E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-4.7269	99a	0.2874	1.25
94a	-4.7269	103a	0.8171	1.44
95a	-4.7061	97a	0.1880	3.58
95a	-4.7061	98a	0.2391	6.95
95a	-4.7061	100a	0.4794	1.4
95a	-4.7061	107a	1.1241	1.74
96a	-4.3044	103a	0.8171	62.87
96a	-4.3044	104a	0.8741	2.79
96a	-4.3044	105a	0.9268	3.63

10 singlet∆E (eV): 4.30Osc. strength : 4.74E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-4.7383	97a	0.1880	4.18
93a	-4.7383	98a	0.2391	2.49
93a	-4.7383	99a	0.2874	13.66
93a	-4.7383	103a	0.8171	21.21
93a	-4.7383	105a	0.9268	5.37
93a	-4.7383	106a	1.0832	2.65
93a	-4.7383	107a	1.1241	4.57
93a	-4.7383	108a	1.1898	5.49
93a	-4.7383	109a	1.2087	1.51
95a	-4.7061	99a	0.2874	5.91

11 singlet∆E (eV): 4.31Osc. strength : 2.83E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-4.7383	98a	0.2391	2.39
94a	-4.7269	98a	0.2391	1.29
94a	-4.7269	103a	0.8171	1.32
95a	-4.7061	97a	0.1880	6.13
95a	-4.7061	98a	0.2391	34.6
95a	-4.7061	99a	0.2874	23.84
96a	-4.3044	100a	0.4794	4.77
96a	-4.3044	102a	0.7191	15.65

12 singlet∆E (eV): 4.32Osc. strength : 2.19E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-5.2548	97a	0.1880	1.03
93a	-4.7383	97a	0.1880	1.75
93a	-4.7383	99a	0.2874	11.93
93a	-4.7383	103a	0.8171	7.88
93a	-4.7383	105a	0.9268	1.54
93a	-4.7383	107a	1.1241	1.15
93a	-4.7383	108a	1.1898	1.36
95a	-4.7061	98a	0.2391	2.25
95a	-4.7061	99a	0.2874	12.29
95a	-4.7061	100a	0.4794	4.03

Warning: Σc²_i < 50 %

13 singlet∆E (eV): 4.33Osc. strength : 4.28E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-4.7269	97a	0.1880	4.24
94a	-4.7269	99a	0.2874	18.57
94a	-4.7269	103a	0.8171	24.86
94a	-4.7269	104a	0.8741	7.96
94a	-4.7269	105a	0.9268	4.92
94a	-4.7269	107a	1.1241	14.22
94a	-4.7269	108a	1.1898	5.59
95a	-4.7061	98a	0.2391	2.29
96a	-4.3044	103a	0.8171	5.72

14 singlet∆E (eV): 4.39Osc. strength : 8.73E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-4.7383	97a	0.1880	1.83
93a	-4.7383	99a	0.2874	2.08
95a	-4.7061	97a	0.1880	20.69
95a	-4.7061	98a	0.2391	3.99
95a	-4.7061	99a	0.2874	27.67
95a	-4.7061	100a	0.4794	1.96
95a	-4.7061	101a	0.5172	2.46
96a	-4.3044	100a	0.4794	16.54
96a	-4.3044	101a	0.5172	8.68
96a	-4.3044	105a	0.9268	4.44

15 singlet∆E (eV): 4.40Osc. strength : 3.26E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-5.2548	97a	0.1880	2.46
92a	-5.2548	101a	0.5172	1.12
93a	-4.7383	100a	0.4794	1.18
95a	-4.7061	97a	0.1880	1.91
95a	-4.7061	98a	0.2391	3.48
95a	-4.7061	99a	0.2874	1.19
95a	-4.7061	100a	0.4794	12.11
96a	-4.3044	100a	0.4794	2.34
96a	-4.3044	101a	0.5172	3.51
96a	-4.3044	102a	0.7191	31.34

16 singlet∆E (eV): 4.46Osc. strength : 7.61E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-4.7383	97a	0.1880	1.5
93a	-4.7383	98a	0.2391	23.88
94a	-4.7269	97a	0.1880	8.61
94a	-4.7269	98a	0.2391	53.73
95a	-4.7061	98a	0.2391	5.23

17 singlet∆E (eV): 4.47Osc. strength : 2.46E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-4.7383	97a	0.1880	5.04
93a	-4.7383	98a	0.2391	54.34
93a	-4.7383	99a	0.2874	1.28
93a	-4.7383	100a	0.4794	1.16
94a	-4.7269	97a	0.1880	5.31
94a	-4.7269	98a	0.2391	26.75

18 singlet∆E (eV): 4.48Osc. strength : 8.58E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-5.2548	100a	0.4794	2.37
95a	-4.7061	97a	0.1880	2.08
95a	-4.7061	100a	0.4794	1.27
95a	-4.7061	101a	0.5172	11.24
95a	-4.7061	102a	0.7191	1.57
95a	-4.7061	103a	0.8171	1.05
95a	-4.7061	105a	0.9268	6.46
96a	-4.3044	100a	0.4794	1.69
96a	-4.3044	103a	0.8171	1.64
96a	-4.3044	104a	0.8741	54.68

19 singlet∆E (eV): 4.51Osc. strength : 7.94E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-4.7269	97a	0.1880	26.37
94a	-4.7269	98a	0.2391	3.42
94a	-4.7269	99a	0.2874	34.7
94a	-4.7269	100a	0.4794	3.62
94a	-4.7269	101a	0.5172	2.95
94a	-4.7269	102a	0.7191	1.33
94a	-4.7269	103a	0.8171	4.21
94a	-4.7269	104a	0.8741	7.23
94a	-4.7269	105a	0.9268	6.66
94a	-4.7269	107a	1.1241	2.01

20 singlet∆E (eV): 4.53Osc. strength : 7.59E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-4.7383	97a	0.1880	29.08
93a	-4.7383	98a	0.2391	6.05
93a	-4.7383	99a	0.2874	20.8
93a	-4.7383	100a	0.4794	5.41
93a	-4.7383	102a	0.7191	2.73
93a	-4.7383	103a	0.8171	5.2
93a	-4.7383	104a	0.8741	2.93
93a	-4.7383	105a	0.9268	9.59
93a	-4.7383	106a	1.0832	1.17
95a	-4.7061	97a	0.1880	2.14

21 singlet∆E (eV): 4.58Osc. strength : 2.80E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-4.7383	100a	0.4794	2.01
94a	-4.7269	97a	0.1880	9.5
94a	-4.7269	98a	0.2391	3.08
94a	-4.7269	99a	0.2874	28.01
94a	-4.7269	100a	0.4794	4.68
94a	-4.7269	101a	0.5172	6.24
94a	-4.7269	103a	0.8171	10.7
94a	-4.7269	104a	0.8741	1.42
94a	-4.7269	105a	0.9268	4
94a	-4.7269	107a	1.1241	3.28

22 singlet∆E (eV): 4.58Osc. strength : 9.00E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-4.7383	99a	0.2874	1.26
94a	-4.7269	97a	0.1880	3.26
94a	-4.7269	99a	0.2874	5.28
94a	-4.7269	100a	0.4794	2.74
94a	-4.7269	101a	0.5172	2.11
94a	-4.7269	103a	0.8171	1.77
94a	-4.7269	104a	0.8741	1.1
94a	-4.7269	105a	0.9268	1.63
95a	-4.7061	99a	0.2874	1.27
95a	-4.7061	113a	1.6121	1.04

Warning: Σc²_i < 50 %

23 singlet∆E (eV): 4.59Osc. strength : 1.20E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-4.7383	97a	0.1880	7.78
93a	-4.7383	98a	0.2391	4.6
93a	-4.7383	99a	0.2874	39.95
93a	-4.7383	100a	0.4794	9.18
93a	-4.7383	103a	0.8171	12.23
93a	-4.7383	104a	0.8741	3.7
93a	-4.7383	105a	0.9268	1.79
93a	-4.7383	108a	1.1898	4.85
93a	-4.7383	110a	1.2882	1.24
94a	-4.7269	99a	0.2874	1.03

24 singlet∆E (eV): 4.63Osc. strength : 3.47E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-5.2548	100a	0.4794	2.83
92a	-5.2548	107a	1.1241	1.1
95a	-4.7061	99a	0.2874	1.86
95a	-4.7061	100a	0.4794	6.79
95a	-4.7061	103a	0.8171	26.12
96a	-4.3044	105a	0.9268	6.73
96a	-4.3044	107a	1.1241	8.58
96a	-4.3044	108a	1.1898	19.26
96a	-4.3044	109a	1.2087	5.67
96a	-4.3044	111a	1.3800	1.02

25 singlet∆E (eV): 4.65Osc. strength : 6.11E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-5.2548	97a	0.1880	2.32
93a	-4.7383	100a	0.4794	2.18
95a	-4.7061	100a	0.4794	23.92
95a	-4.7061	102a	0.7191	9.65
95a	-4.7061	103a	0.8171	2.71
95a	-4.7061	104a	0.8741	1.99
95a	-4.7061	110a	1.2882	1.08
96a	-4.3044	103a	0.8171	5.87
96a	-4.3044	105a	0.9268	22.87
96a	-4.3044	106a	1.0832	2.81

26 singlet∆E (eV): 4.71Osc. strength : 2.96E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-5.2548	97a	0.1880	2.35
93a	-4.7383	102a	0.7191	1.92
94a	-4.7269	102a	0.7191	1.11
95a	-4.7061	101a	0.5172	22.3
95a	-4.7061	102a	0.7191	13.51
95a	-4.7061	104a	0.8741	1.22
95a	-4.7061	105a	0.9268	1.64
95a	-4.7061	109a	1.2087	1.84
95a	-4.7061	111a	1.3800	1.02
96a	-4.3044	105a	0.9268	5.68

27 singlet∆E (eV): 4.75Osc. strength : 1.02E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-4.7269	100a	0.4794	1.28
94a	-4.7269	101a	0.5172	2.07
95a	-4.7061	97a	0.1880	1.46
95a	-4.7061	99a	0.2874	1.02
95a	-4.7061	100a	0.4794	2.83
95a	-4.7061	101a	0.5172	41.38
95a	-4.7061	102a	0.7191	3.53
95a	-4.7061	103a	0.8171	2.05
95a	-4.7061	108a	1.1898	1.05
96a	-4.3044	103a	0.8171	1.31

28 singlet∆E (eV): 4.75Osc. strength : 6.30E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-4.7269	100a	0.4794	47.39
94a	-4.7269	101a	0.5172	31.65
94a	-4.7269	104a	0.8741	5.35
94a	-4.7269	106a	1.0832	1.6
94a	-4.7269	107a	1.1241	1.87
94a	-4.7269	109a	1.2087	1.64
95a	-4.7061	101a	0.5172	3

29 singlet∆E (eV): 4.76Osc. strength : 1.48E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-5.2548	97a	0.1880	15.89
93a	-4.7383	101a	0.5172	10.68
93a	-4.7383	102a	0.7191	3.49
93a	-4.7383	106a	1.0832	1.17
94a	-4.7269	101a	0.5172	1.27
95a	-4.7061	100a	0.4794	1.03
95a	-4.7061	104a	0.8741	2.77
96a	-4.3044	101a	0.5172	2.53
96a	-4.3044	106a	1.0832	30.58
96a	-4.3044	107a	1.1241	5.54

30 singlet∆E (eV): 4.78Osc. strength : 2.58E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-5.2548	97a	0.1880	4.91
93a	-4.7383	101a	0.5172	59.68
93a	-4.7383	102a	0.7191	3.11
93a	-4.7383	103a	0.8171	1.71
93a	-4.7383	105a	0.9268	1.61
93a	-4.7383	106a	1.0832	3.77
95a	-4.7061	100a	0.4794	1.43
95a	-4.7061	102a	0.7191	3.81
95a	-4.7061	104a	0.8741	1.77
96a	-4.3044	106a	1.0832	4.73

31 singlet∆E (eV): 4.81Osc. strength : 1.45E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-5.4709	97a	0.1880	1.24
92a	-5.2548	97a	0.1880	2.61
92a	-5.2548	98a	0.2391	3.75
92a	-5.2548	99a	0.2874	1.75
93a	-4.7383	97a	0.1880	1.52
93a	-4.7383	100a	0.4794	14.9
93a	-4.7383	101a	0.5172	4.33
93a	-4.7383	102a	0.7191	11.94
93a	-4.7383	104a	0.8741	4.26
93a	-4.7383	105a	0.9268	3.21

Warning: Σc²_i < 50 %

32 singlet∆E (eV): 4.81Osc. strength : 2.71E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-5.4709	97a	0.1880	2.42
92a	-5.2548	100a	0.4794	1.18
93a	-4.7383	100a	0.4794	1.49
93a	-4.7383	102a	0.7191	2.44
94a	-4.7269	102a	0.7191	3.22
95a	-4.7061	102a	0.7191	3.65
95a	-4.7061	103a	0.8171	4.71
95a	-4.7061	104a	0.8741	1.64
95a	-4.7061	105a	0.9268	2.47
96a	-4.3044	104a	0.8741	5.39

Warning: Σc²_i < 50 %

33 singlet∆E (eV): 4.82Osc. strength : 7.26E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-5.4709	97a	0.1880	1
92a	-5.2548	97a	0.1880	38.13
92a	-5.2548	98a	0.2391	1.63
93a	-4.7383	100a	0.4794	10.03
93a	-4.7383	101a	0.5172	1.17
93a	-4.7383	102a	0.7191	6.27
95a	-4.7061	100a	0.4794	4.03
95a	-4.7061	101a	0.5172	1.48
95a	-4.7061	104a	0.8741	2.17
95a	-4.7061	105a	0.9268	2.34

34 singlet∆E (eV): 4.84Osc. strength : 1.43E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-5.4709	97a	0.1880	2.49
91a	-5.4709	98a	0.2391	1.14
92a	-5.2548	97a	0.1880	10.65
92a	-5.2548	98a	0.2391	19.45
92a	-5.2548	99a	0.2874	5.39
93a	-4.7383	100a	0.4794	3.29
93a	-4.7383	102a	0.7191	5.67
93a	-4.7383	104a	0.8741	1.72
93a	-4.7383	110a	1.2882	1.07
95a	-4.7061	100a	0.4794	1.42

35 singlet∆E (eV): 4.85Osc. strength : 1.22E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-5.4709	97a	0.1880	1.76
92a	-5.2548	99a	0.2874	9.1
92a	-5.2548	100a	0.4794	1.29
92a	-5.2548	105a	0.9268	1.38
94a	-4.7269	100a	0.4794	1.58
94a	-4.7269	101a	0.5172	5.05
94a	-4.7269	102a	0.7191	27.6
94a	-4.7269	103a	0.8171	2.28
94a	-4.7269	105a	0.9268	12.29
94a	-4.7269	109a	1.2087	1.17

36 singlet∆E (eV): 4.86Osc. strength : 1.65E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-5.4709	97a	0.1880	10.51
91a	-5.4709	99a	0.2874	2.19
92a	-5.2548	98a	0.2391	25.53
92a	-5.2548	99a	0.2874	15.01
92a	-5.2548	100a	0.4794	1.24
94a	-4.7269	101a	0.5172	1.93
94a	-4.7269	103a	0.8171	1.36
94a	-4.7269	104a	0.8741	1.02
94a	-4.7269	105a	0.9268	1.74
94a	-4.7269	109a	1.2087	1.22

37 singlet∆E (eV): 4.87Osc. strength : 2.46E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-5.4709	98a	0.2391	1.56
92a	-5.2548	98a	0.2391	10.67
92a	-5.2548	99a	0.2874	3.02
93a	-4.7383	103a	0.8171	1.05
94a	-4.7269	97a	0.1880	2.42
94a	-4.7269	100a	0.4794	4.2
94a	-4.7269	101a	0.5172	7.72
94a	-4.7269	102a	0.7191	1.12
94a	-4.7269	103a	0.8171	1.76
94a	-4.7269	104a	0.8741	4.75

Warning: Σc²_i < 50 %

38 singlet∆E (eV): 4.89Osc. strength : 1.05E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-5.4709	97a	0.1880	2.32
91a	-5.4709	99a	0.2874	2.29
92a	-5.2548	98a	0.2391	3.28
92a	-5.2548	99a	0.2874	18.4
94a	-4.7269	100a	0.4794	1.31
94a	-4.7269	101a	0.5172	2.87
94a	-4.7269	102a	0.7191	37.62
94a	-4.7269	107a	1.1241	3.55
94a	-4.7269	108a	1.1898	1.85
94a	-4.7269	109a	1.2087	2.95

39 singlet∆E (eV): 4.89Osc. strength : 3.47E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-5.4709	97a	0.1880	2.17
92a	-5.2548	98a	0.2391	10.29
93a	-4.7383	103a	0.8171	1.27
94a	-4.7269	102a	0.7191	2.12
95a	-4.7061	101a	0.5172	1.63
95a	-4.7061	102a	0.7191	4.53
95a	-4.7061	103a	0.8171	10.9
95a	-4.7061	105a	0.9268	1.22
95a	-4.7061	106a	1.0832	1.89
95a	-4.7061	107a	1.1241	6.88

Warning: Σc²_i < 50 %

40 singlet∆E (eV): 4.90Osc. strength : 2.25E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-5.4709	97a	0.1880	24.59
91a	-5.4709	98a	0.2391	4.44
91a	-5.4709	101a	0.5172	1.72
92a	-5.2548	98a	0.2391	12.3
92a	-5.2548	99a	0.2874	17.35
92a	-5.2548	100a	0.4794	4.16
92a	-5.2548	101a	0.5172	1.24
92a	-5.2548	102a	0.7191	1.1
95a	-4.7061	103a	0.8171	5.96
95a	-4.7061	107a	1.1241	2.11

41 singlet∆E (eV): 4.93Osc. strength : 5.90E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-5.4709	97a	0.1880	4.44
92a	-5.2548	99a	0.2874	2.71
93a	-4.7383	97a	0.1880	1.46
93a	-4.7383	101a	0.5172	2.51
93a	-4.7383	102a	0.7191	33.65
93a	-4.7383	104a	0.8741	5.1
93a	-4.7383	105a	0.9268	11.07
93a	-4.7383	107a	1.1241	1.2
93a	-4.7383	108a	1.1898	3.3
93a	-4.7383	110a	1.2882	5.38

42 singlet∆E (eV): 4.95Osc. strength : 4.61E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-5.2548	99a	0.2874	7.99
92a	-5.2548	103a	0.8171	5.71
92a	-5.2548	105a	0.9268	1.34
93a	-4.7383	102a	0.7191	2.54
93a	-4.7383	104a	0.8741	2.22
93a	-4.7383	108a	1.1898	1.06
95a	-4.7061	102a	0.7191	1.65
95a	-4.7061	104a	0.8741	17.59
95a	-4.7061	105a	0.9268	1.05
95a	-4.7061	106a	1.0832	2.8

Warning: Σc²_i < 50 %

43 singlet∆E (eV): 4.96Osc. strength : 4.32E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-5.4709	97a	0.1880	9.77
92a	-5.2548	104a	0.8741	1.25
93a	-4.7383	102a	0.7191	2.7
93a	-4.7383	105a	0.9268	2.19
94a	-4.7269	102a	0.7191	1.57
95a	-4.7061	103a	0.8171	4.31
95a	-4.7061	105a	0.9268	8.76
95a	-4.7061	107a	1.1241	3.85
95a	-4.7061	108a	1.1898	3.53
96a	-4.3044	104a	0.8741	6.28

Warning: Σc²_i < 50 %

44 singlet∆E (eV): 4.99Osc. strength : 8.73E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-5.4709	97a	0.1880	7.58
91a	-5.4709	98a	0.2391	5.11
91a	-5.4709	99a	0.2874	6.85
92a	-5.2548	100a	0.4794	1.46
92a	-5.2548	103a	0.8171	3.53
93a	-4.7383	107a	1.1241	2.1
93a	-4.7383	108a	1.1898	1.03
93a	-4.7383	113a	1.6121	1.07
95a	-4.7061	102a	0.7191	8.86
95a	-4.7061	105a	0.9268	2.35

Warning: Σc²_i < 50 %

45 singlet∆E (eV): 4.99Osc. strength : 5.95E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-5.4709	99a	0.2874	1.74
93a	-4.7383	106a	1.0832	7.22
93a	-4.7383	107a	1.1241	21.5
93a	-4.7383	108a	1.1898	25.27
93a	-4.7383	110a	1.2882	2.18
93a	-4.7383	112a	1.4472	8.87
93a	-4.7383	113a	1.6121	7.49
95a	-4.7061	102a	0.7191	1.4
95a	-4.7061	108a	1.1898	1.03
95a	-4.7061	113a	1.6121	1.29

46 singlet∆E (eV): 5.01Osc. strength : 8.02E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-5.4709	97a	0.1880	4.47
91a	-5.4709	98a	0.2391	60.07
91a	-5.4709	99a	0.2874	1.59
92a	-5.2548	97a	0.1880	1.82
92a	-5.2548	98a	0.2391	3.12
95a	-4.7061	102a	0.7191	3.1
95a	-4.7061	105a	0.9268	1.35
96a	-4.3044	108a	1.1898	1.01
96a	-4.3044	109a	1.2087	1.44
96a	-4.3044	110a	1.2882	4.1

47 singlet∆E (eV): 5.03Osc. strength : 3.99E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-5.4709	98a	0.2391	10.66
91a	-5.4709	99a	0.2874	20.13
93a	-4.7383	102a	0.7191	1.16
94a	-4.7269	101a	0.5172	1.49
94a	-4.7269	104a	0.8741	1.18
94a	-4.7269	107a	1.1241	7.76
94a	-4.7269	108a	1.1898	1.82
94a	-4.7269	109a	1.2087	3.89
94a	-4.7269	113a	1.6121	3.15
95a	-4.7061	102a	0.7191	1.43

48 singlet∆E (eV): 5.03Osc. strength : 5.31E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-5.4709	98a	0.2391	4.23
91a	-5.4709	99a	0.2874	33.37
92a	-5.2548	99a	0.2874	3.62
92a	-5.2548	100a	0.4794	2.32
94a	-4.7269	101a	0.5172	1.54
94a	-4.7269	104a	0.8741	1.8
94a	-4.7269	106a	1.0832	1.01
94a	-4.7269	107a	1.1241	10.2
94a	-4.7269	108a	1.1898	2.86
94a	-4.7269	109a	1.2087	6.48

49 singlet∆E (eV): 5.05Osc. strength : 5.83E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-5.4709	97a	0.1880	1.05
91a	-5.4709	99a	0.2874	5.26
92a	-5.2548	99a	0.2874	1.21
92a	-5.2548	103a	0.8171	2.08
94a	-4.7269	101a	0.5172	1.56
94a	-4.7269	102a	0.7191	2.96
94a	-4.7269	104a	0.8741	1.91
94a	-4.7269	106a	1.0832	1.96
94a	-4.7269	107a	1.1241	9.42
94a	-4.7269	108a	1.1898	4.88

Warning: Σc²_i < 50 %

50 singlet∆E (eV): 5.07Osc. strength : 3.13E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-5.8830	97a	0.1880	1.45
90a	-5.7887	97a	0.1880	11.04
90a	-5.7887	98a	0.2391	1.21
90a	-5.7887	99a	0.2874	1.21
90a	-5.7887	101a	0.5172	1.15
91a	-5.4709	99a	0.2874	10.38
91a	-5.4709	100a	0.4794	2.14
92a	-5.2548	100a	0.4794	26.31
92a	-5.2548	102a	0.7191	1.96
95a	-4.7061	102a	0.7191	1.1

51 singlet∆E (eV): 5.11Osc. strength : 3.93E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-5.4709	97a	0.1880	1.76
91a	-5.4709	99a	0.2874	1.14
92a	-5.2548	101a	0.5172	4.3
92a	-5.2548	103a	0.8171	2.71
95a	-4.7061	103a	0.8171	2.39
95a	-4.7061	104a	0.8741	18.57
95a	-4.7061	105a	0.9268	7
95a	-4.7061	106a	1.0832	6.76
95a	-4.7061	107a	1.1241	4.59
95a	-4.7061	108a	1.1898	6.13

52 singlet∆E (eV): 5.14Osc. strength : 8.57E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-5.7887	97a	0.1880	7.25
90a	-5.7887	99a	0.2874	1.35
91a	-5.4709	100a	0.4794	1.09
92a	-5.2548	100a	0.4794	6
92a	-5.2548	101a	0.5172	1.57
92a	-5.2548	102a	0.7191	1.24
93a	-4.7383	104a	0.8741	4.36
95a	-4.7061	103a	0.8171	1.64
95a	-4.7061	104a	0.8741	5.21
95a	-4.7061	105a	0.9268	17.2

Warning: Σc²_i < 50 %

53 singlet∆E (eV): 5.15Osc. strength : 8.40E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-5.8830	97a	0.1880	3.43
89a	-5.8412	97a	0.1880	2.34
90a	-5.7887	98a	0.2391	4.45
91a	-5.4709	100a	0.4794	4.21
92a	-5.2548	100a	0.4794	1.61
92a	-5.2548	102a	0.7191	1.46
93a	-4.7383	101a	0.5172	6.51
93a	-4.7383	103a	0.8171	8.92
93a	-4.7383	104a	0.8741	15.36
93a	-4.7383	105a	0.9268	12.73

54 singlet∆E (eV): 5.16Osc. strength : 2.09E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-6.8517	99a	0.2874	2.54
88a	-5.8830	97a	0.1880	2.54
88a	-5.8830	98a	0.2391	3.06
88a	-5.8830	100a	0.4794	1.4
89a	-5.8412	97a	0.1880	7.27
89a	-5.8412	98a	0.2391	6.4
90a	-5.7887	98a	0.2391	29.12
90a	-5.7887	99a	0.2874	2.12
91a	-5.4709	100a	0.4794	7.11
93a	-4.7383	101a	0.5172	1.84

55 singlet∆E (eV): 5.17Osc. strength : 4.39E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-6.8517	99a	0.2874	1.78
88a	-5.8830	97a	0.1880	5.3
88a	-5.8830	98a	0.2391	2.17
89a	-5.8412	97a	0.1880	1.66
89a	-5.8412	98a	0.2391	6.9
90a	-5.7887	97a	0.1880	6.72
90a	-5.7887	98a	0.2391	9.05
91a	-5.4709	100a	0.4794	7.55
92a	-5.2548	100a	0.4794	2.1
93a	-4.7383	105a	0.9268	1.32

Warning: Σc²_i < 50 %

56 singlet∆E (eV): 5.17Osc. strength : 3.35E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-5.8830	97a	0.1880	2.89
89a	-5.8412	98a	0.2391	3.97
90a	-5.7887	97a	0.1880	6.4
90a	-5.7887	98a	0.2391	3.85
91a	-5.4709	100a	0.4794	4.83
94a	-4.7269	100a	0.4794	1.36
94a	-4.7269	101a	0.5172	2.26
94a	-4.7269	104a	0.8741	23.4
94a	-4.7269	105a	0.9268	15.25
94a	-4.7269	106a	1.0832	9.22

57 singlet∆E (eV): 5.19Osc. strength : 1.45E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-4.7269	100a	0.4794	1.84
94a	-4.7269	102a	0.7191	5.56
94a	-4.7269	103a	0.8171	21.39
94a	-4.7269	105a	0.9268	4.77
94a	-4.7269	107a	1.1241	10.92
94a	-4.7269	108a	1.1898	2.36
94a	-4.7269	109a	1.2087	14.93
94a	-4.7269	110a	1.2882	5.17
94a	-4.7269	111a	1.3800	1.81
94a	-4.7269	112a	1.4472	1.4

58 singlet∆E (eV): 5.20Osc. strength : 2.10E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-5.8412	97a	0.1880	1.85
92a	-5.2548	100a	0.4794	1.29
92a	-5.2548	101a	0.5172	1.49
93a	-4.7383	106a	1.0832	1.32
93a	-4.7383	107a	1.1241	1.22
93a	-4.7383	108a	1.1898	2.72
94a	-4.7269	103a	0.8171	6.8
94a	-4.7269	104a	0.8741	1.68
94a	-4.7269	107a	1.1241	2.85
94a	-4.7269	109a	1.2087	2.84

Warning: Σc²_i < 50 %

59 singlet∆E (eV): 5.22Osc. strength : 7.75E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-5.8830	97a	0.1880	1.11
89a	-5.8412	97a	0.1880	4.75
90a	-5.7887	99a	0.2874	1.31
91a	-5.4709	97a	0.1880	1.74
92a	-5.2548	100a	0.4794	7.69
92a	-5.2548	102a	0.7191	5.6
93a	-4.7383	104a	0.8741	1.56
95a	-4.7061	103a	0.8171	1.08
95a	-4.7061	105a	0.9268	6.2
95a	-4.7061	106a	1.0832	9.91

Warning: Σc²_i < 50 %

60 singlet∆E (eV): 5.23Osc. strength : 3.03E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-5.8412	97a	0.1880	1.17
89a	-5.8412	99a	0.2874	1.28
90a	-5.7887	99a	0.2874	2.72
92a	-5.2548	101a	0.5172	9.85
92a	-5.2548	102a	0.7191	1.55
93a	-4.7383	102a	0.7191	1.51
93a	-4.7383	103a	0.8171	5.33
93a	-4.7383	104a	0.8741	9.4
93a	-4.7383	106a	1.0832	1.64
93a	-4.7383	107a	1.1241	2.74

Warning: Σc²_i < 50 %

61 singlet∆E (eV): 5.24Osc. strength : 1.46E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-5.7887	99a	0.2874	2.21
92a	-5.2548	101a	0.5172	6.47
93a	-4.7383	100a	0.4794	1.84
93a	-4.7383	103a	0.8171	12.61
93a	-4.7383	104a	0.8741	11.79
93a	-4.7383	105a	0.9268	1.21
93a	-4.7383	107a	1.1241	6.85
93a	-4.7383	108a	1.1898	6.61
93a	-4.7383	109a	1.2087	2.76
93a	-4.7383	110a	1.2882	9.4

62 singlet∆E (eV): 5.25Osc. strength : 2.28E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-5.7887	97a	0.1880	3.37
92a	-5.2548	97a	0.1880	1.93
92a	-5.2548	100a	0.4794	4.9
92a	-5.2548	101a	0.5172	34.61
92a	-5.2548	103a	0.8171	2.02
94a	-4.7269	103a	0.8171	1.89
94a	-4.7269	106a	1.0832	1.02
95a	-4.7061	104a	0.8741	5.35
95a	-4.7061	105a	0.9268	1.08
95a	-4.7061	106a	1.0832	3.87

63 singlet∆E (eV): 5.25Osc. strength : 5.83E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-5.8412	97a	0.1880	4.79
89a	-5.8412	99a	0.2874	3.15
90a	-5.7887	97a	0.1880	17.4
90a	-5.7887	98a	0.2391	3.46
90a	-5.7887	99a	0.2874	42.28
91a	-5.4709	99a	0.2874	1.73
92a	-5.2548	101a	0.5172	7.07
93a	-4.7383	104a	0.8741	1.15
93a	-4.7383	106a	1.0832	1.07
96a	-4.3044	114a	1.6688	1.89

64 singlet∆E (eV): 5.28Osc. strength : 2.79E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-5.8412	97a	0.1880	10.73
90a	-5.7887	97a	0.1880	4.33
90a	-5.7887	98a	0.2391	3.11
90a	-5.7887	99a	0.2874	3.34
91a	-5.4709	101a	0.5172	1.01
92a	-5.2548	100a	0.4794	5.63
92a	-5.2548	101a	0.5172	1.26
92a	-5.2548	103a	0.8171	2.56
92a	-5.2548	105a	0.9268	2.16
94a	-4.7269	103a	0.8171	3.81

Warning: Σc²_i < 50 %

65 singlet∆E (eV): 5.29Osc. strength : 1.51E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-5.8412	97a	0.1880	10.45
90a	-5.7887	97a	0.1880	1
90a	-5.7887	98a	0.2391	1.78
90a	-5.7887	99a	0.2874	2.81
92a	-5.2548	100a	0.4794	1.47
94a	-4.7269	101a	0.5172	1.08
94a	-4.7269	103a	0.8171	5.06
94a	-4.7269	105a	0.9268	9.7
94a	-4.7269	106a	1.0832	14.42
94a	-4.7269	107a	1.1241	3.88

66 singlet∆E (eV): 5.29Osc. strength : 8.94E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-5.8830	97a	0.1880	4.47
89a	-5.8412	97a	0.1880	13.35
90a	-5.7887	99a	0.2874	12.26
91a	-5.4709	101a	0.5172	1.11
93a	-4.7383	104a	0.8741	2.37
93a	-4.7383	105a	0.9268	3.14
93a	-4.7383	106a	1.0832	5.3
93a	-4.7383	108a	1.1898	1.16
95a	-4.7061	104a	0.8741	1.04
95a	-4.7061	110a	1.2882	21.03

67 singlet∆E (eV): 5.30Osc. strength : 6.87E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-5.8830	97a	0.1880	23.84
88a	-5.8830	98a	0.2391	3.4
88a	-5.8830	100a	0.4794	1.32
89a	-5.8412	98a	0.2391	1.21
89a	-5.8412	100a	0.4794	1.26
90a	-5.7887	97a	0.1880	3.5
90a	-5.7887	99a	0.2874	6.52
91a	-5.4709	97a	0.1880	2.12
91a	-5.4709	105a	0.9268	1.25
92a	-5.2548	100a	0.4794	4.6

Warning: Σc²_i < 50 %

68 singlet∆E (eV): 5.31Osc. strength : 3.46E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-5.8830	98a	0.2391	7.11
89a	-5.8412	97a	0.1880	3.35
89a	-5.8412	98a	0.2391	15.74
90a	-5.7887	97a	0.1880	4.84
90a	-5.7887	98a	0.2391	14.92
92a	-5.2548	102a	0.7191	3.98
92a	-5.2548	105a	0.9268	2.32
95a	-4.7061	109a	1.2087	7.87
95a	-4.7061	110a	1.2882	3.3
95a	-4.7061	111a	1.3800	5.49

69 singlet∆E (eV): 5.31Osc. strength : 4.52E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-5.8830	98a	0.2391	2.06
89a	-5.8412	98a	0.2391	7.55
89a	-5.8412	99a	0.2874	1.53
90a	-5.7887	97a	0.1880	1.5
90a	-5.7887	98a	0.2391	4.64
91a	-5.4709	100a	0.4794	1.73
92a	-5.2548	102a	0.7191	5.24
93a	-4.7383	105a	0.9268	5.04
93a	-4.7383	106a	1.0832	6.36
93a	-4.7383	108a	1.1898	1.12

Warning: Σc²_i < 50 %

70 singlet∆E (eV): 5.32Osc. strength : 3.44E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-6.6254	98a	0.2391	1.45
87a	-5.9902	98a	0.2391	1.21
88a	-5.8830	97a	0.1880	8.48
88a	-5.8830	98a	0.2391	2.34
88a	-5.8830	99a	0.2874	4.03
89a	-5.8412	97a	0.1880	7.56
89a	-5.8412	98a	0.2391	5.74
89a	-5.8412	99a	0.2874	14.13
90a	-5.7887	98a	0.2391	14.68
90a	-5.7887	99a	0.2874	1.81

71 singlet∆E (eV): 5.34Osc. strength : 1.54E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-5.8412	97a	0.1880	3.56
89a	-5.8412	99a	0.2874	2
89a	-5.8412	103a	0.8171	1.05
93a	-4.7383	101a	0.5172	1.01
93a	-4.7383	104a	0.8741	6.84
93a	-4.7383	105a	0.9268	10.94
93a	-4.7383	106a	1.0832	13.03
93a	-4.7383	107a	1.1241	12.8
93a	-4.7383	108a	1.1898	1.84
93a	-4.7383	109a	1.2087	20.25

72 singlet∆E (eV): 5.34Osc. strength : 3.67E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-5.8412	99a	0.2874	2.19
90a	-5.7887	97a	0.1880	3.49
90a	-5.7887	99a	0.2874	1.51
91a	-5.4709	100a	0.4794	2.53
91a	-5.4709	103a	0.8171	12.59
91a	-5.4709	105a	0.9268	2.74
92a	-5.2548	104a	0.8741	2.36
92a	-5.2548	108a	1.1898	1.44
93a	-4.7383	109a	1.2087	8.6
93a	-4.7383	110a	1.2882	1.18

Warning: Σc²_i < 50 %

73 singlet∆E (eV): 5.35Osc. strength : 1.28E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-5.8830	97a	0.1880	1.87
88a	-5.8830	99a	0.2874	4.83
89a	-5.8412	97a	0.1880	2.48
89a	-5.8412	98a	0.2391	3.31
89a	-5.8412	99a	0.2874	17.26
90a	-5.7887	99a	0.2874	1.06
91a	-5.4709	97a	0.1880	1.19
91a	-5.4709	100a	0.4794	3.01
91a	-5.4709	101a	0.5172	4.44
92a	-5.2548	102a	0.7191	1.81

Warning: Σc²_i < 50 %

74 singlet∆E (eV): 5.36Osc. strength : 1.11E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-5.9902	97a	0.1880	2.25
88a	-5.8830	97a	0.1880	11.67
88a	-5.8830	100a	0.4794	1.03
89a	-5.8412	98a	0.2391	1.51
89a	-5.8412	99a	0.2874	2.85
90a	-5.7887	97a	0.1880	3.81
91a	-5.4709	100a	0.4794	15.88
91a	-5.4709	103a	0.8171	1.66
92a	-5.2548	103a	0.8171	2.13
92a	-5.2548	104a	0.8741	1.04

Warning: Σc²_i < 50 %

75 singlet∆E (eV): 5.37Osc. strength : 1.97E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-5.8830	97a	0.1880	4.52
88a	-5.8830	99a	0.2874	2.54
89a	-5.8412	99a	0.2874	1.3
90a	-5.7887	97a	0.1880	1.93
90a	-5.7887	99a	0.2874	3.31
91a	-5.4709	100a	0.4794	16.43
91a	-5.4709	102a	0.7191	1.04
92a	-5.2548	101a	0.5172	1.18
92a	-5.2548	103a	0.8171	2.12
94a	-4.7269	103a	0.8171	1.23

Warning: Σc²_i < 50 %

76 singlet∆E (eV): 5.37Osc. strength : 2.83E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-5.8830	97a	0.1880	1.64
89a	-5.8412	98a	0.2391	2.29
89a	-5.8412	99a	0.2874	5.38
90a	-5.7887	99a	0.2874	1.26
91a	-5.4709	97a	0.1880	1.22
91a	-5.4709	101a	0.5172	5.69
91a	-5.4709	103a	0.8171	3.62
91a	-5.4709	107a	1.1241	1.26
92a	-5.2548	102a	0.7191	21.68
92a	-5.2548	103a	0.8171	13.33

77 singlet∆E (eV): 5.39Osc. strength : 1.08E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-5.9902	97a	0.1880	5.27
91a	-5.4709	100a	0.4794	1.13
91a	-5.4709	101a	0.5172	8.88
92a	-5.2548	102a	0.7191	4.57
93a	-4.7383	103a	0.8171	2.3
93a	-4.7383	104a	0.8741	2.33
93a	-4.7383	105a	0.9268	2.07
93a	-4.7383	106a	1.0832	3.1
93a	-4.7383	107a	1.1241	13.18
93a	-4.7383	109a	1.2087	3

Warning: Σc²_i < 50 %

78 singlet∆E (eV): 5.39Osc. strength : 2.78E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-5.9902	97a	0.1880	26.61
87a	-5.9902	99a	0.2874	1.64
87a	-5.9902	101a	0.5172	1.44
88a	-5.8830	99a	0.2874	1.44
89a	-5.8412	99a	0.2874	1.72
91a	-5.4709	102a	0.7191	1.93
93a	-4.7383	103a	0.8171	2.07
93a	-4.7383	104a	0.8741	1.1
93a	-4.7383	105a	0.9268	1.06
93a	-4.7383	107a	1.1241	5.84

Warning: Σc²_i < 50 %

79 singlet∆E (eV): 5.40Osc. strength : 9.36E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-5.9902	97a	0.1880	8.68
91a	-5.4709	101a	0.5172	17.46
91a	-5.4709	102a	0.7191	2.95
91a	-5.4709	103a	0.8171	5.48
92a	-5.2548	100a	0.4794	1.41
92a	-5.2548	102a	0.7191	4.71
92a	-5.2548	107a	1.1241	1.53
92a	-5.2548	109a	1.2087	1.44
93a	-4.7383	106a	1.0832	1.75
95a	-4.7061	103a	0.8171	1.01

Warning: Σc²_i < 50 %

80 singlet∆E (eV): 5.41Osc. strength : 2.34E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-5.9902	97a	0.1880	12.42
87a	-5.9902	98a	0.2391	2.26
87a	-5.9902	101a	0.5172	1.39
89a	-5.8412	97a	0.1880	1.73
89a	-5.8412	99a	0.2874	1.97
91a	-5.4709	101a	0.5172	20.04
92a	-5.2548	102a	0.7191	5.19
92a	-5.2548	103a	0.8171	3.31
92a	-5.2548	104a	0.8741	1.76
92a	-5.2548	105a	0.9268	1.33

81 singlet∆E (eV): 5.42Osc. strength : 3.03E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-5.8830	98a	0.2391	9.92
88a	-5.8830	99a	0.2874	3.04
89a	-5.8412	97a	0.1880	1.63
89a	-5.8412	98a	0.2391	1.5
91a	-5.4709	100a	0.4794	1.38
91a	-5.4709	107a	1.1241	1.16
92a	-5.2548	102a	0.7191	16.15
92a	-5.2548	103a	0.8171	16.42
92a	-5.2548	105a	0.9268	1.34
93a	-4.7383	107a	1.1241	1.41

82 singlet∆E (eV): 5.43Osc. strength : 2.79E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-6.1132	97a	0.1880	6.66
87a	-5.9902	97a	0.1880	2.77
88a	-5.8830	99a	0.2874	5.78
89a	-5.8412	98a	0.2391	1.72
89a	-5.8412	99a	0.2874	3.45
89a	-5.8412	100a	0.4794	3.18
91a	-5.4709	101a	0.5172	2.49
91a	-5.4709	103a	0.8171	5.54
92a	-5.2548	102a	0.7191	2.3
92a	-5.2548	107a	1.1241	5.99

Warning: Σc²_i < 50 %

83 singlet∆E (eV): 5.43Osc. strength : 3.48E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-6.1132	99a	0.2874	1.04
86a	-6.1132	103a	0.8171	1.74
87a	-5.9902	97a	0.1880	6.67
87a	-5.9902	98a	0.2391	2.19
88a	-5.8830	98a	0.2391	20.29
88a	-5.8830	99a	0.2874	6.15
88a	-5.8830	100a	0.4794	2.2
89a	-5.8412	98a	0.2391	5.47
91a	-5.4709	100a	0.4794	2.91
91a	-5.4709	102a	0.7191	11.35

84 singlet∆E (eV): 5.43Osc. strength : 1.34E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-5.9902	97a	0.1880	2.12
87a	-5.9902	99a	0.2874	1.25
88a	-5.8830	98a	0.2391	18.74
89a	-5.8412	98a	0.2391	12.48
91a	-5.4709	101a	0.5172	3.09
94a	-4.7269	104a	0.8741	1.6
94a	-4.7269	107a	1.1241	2
94a	-4.7269	109a	1.2087	3.61
94a	-4.7269	110a	1.2882	11.79
94a	-4.7269	111a	1.3800	13.17

85 singlet∆E (eV): 5.44Osc. strength : 9.94E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-6.6254	98a	0.2391	1.28
85a	-6.2186	98a	0.2391	1.33
85a	-6.2186	99a	0.2874	1.54
85a	-6.2186	103a	0.8171	1.3
86a	-6.1132	97a	0.1880	1.22
86a	-6.1132	107a	1.1241	1.07
87a	-5.9902	97a	0.1880	1.93
87a	-5.9902	98a	0.2391	2.89
88a	-5.8830	98a	0.2391	3.8
88a	-5.8830	99a	0.2874	16.24

Warning: Σc²_i < 50 %

86 singlet∆E (eV): 5.46Osc. strength : 5.79E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-6.2186	104a	0.8741	1
85a	-6.2186	107a	1.1241	3.98
85a	-6.2186	108a	1.1898	1.51
86a	-6.1132	97a	0.1880	7.39
86a	-6.1132	99a	0.2874	5.8
86a	-6.1132	103a	0.8171	18.29
86a	-6.1132	105a	0.9268	5.29
86a	-6.1132	106a	1.0832	1.9
87a	-5.9902	99a	0.2874	2.66
87a	-5.9902	103a	0.8171	3.17

87 singlet∆E (eV): 5.48Osc. strength : 3.22E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-6.2186	98a	0.2391	1.15
85a	-6.2186	99a	0.2874	1.18
85a	-6.2186	103a	0.8171	1.04
86a	-6.1132	97a	0.1880	1.51
86a	-6.1132	107a	1.1241	1.2
87a	-5.9902	98a	0.2391	1.54
87a	-5.9902	99a	0.2874	2.55
87a	-5.9902	103a	0.8171	1.92
88a	-5.8830	97a	0.1880	1.17
88a	-5.8830	98a	0.2391	4.47

Warning: Σc²_i < 50 %

88 singlet∆E (eV): 5.49Osc. strength : 2.51E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-6.2186	99a	0.2874	2.05
85a	-6.2186	103a	0.8171	1.98
86a	-6.1132	99a	0.2874	1.37
86a	-6.1132	103a	0.8171	1.04
86a	-6.1132	107a	1.1241	2.7
86a	-6.1132	108a	1.1898	1.3
87a	-5.9902	98a	0.2391	11.09
87a	-5.9902	99a	0.2874	4.13
87a	-5.9902	103a	0.8171	1.74
88a	-5.8830	99a	0.2874	5.83

Warning: Σc²_i < 50 %

89 singlet∆E (eV): 5.50Osc. strength : 1.10E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-6.1132	97a	0.1880	6.58
87a	-5.9902	98a	0.2391	8.11
88a	-5.8830	98a	0.2391	2.72
88a	-5.8830	99a	0.2874	2.68
89a	-5.8412	100a	0.4794	2.12
91a	-5.4709	101a	0.5172	1.92
91a	-5.4709	102a	0.7191	20.83
93a	-4.7383	106a	1.0832	1.04
93a	-4.7383	110a	1.2882	5.84
93a	-4.7383	111a	1.3800	9.04

90 singlet∆E (eV): 5.50Osc. strength : 5.89E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-6.8517	99a	0.2874	1.05
85a	-6.2186	97a	0.1880	2.27
85a	-6.2186	98a	0.2391	1.02
87a	-5.9902	97a	0.1880	3.75
87a	-5.9902	98a	0.2391	25.68
87a	-5.9902	99a	0.2874	1.03
88a	-5.8830	99a	0.2874	14.86
89a	-5.8412	103a	0.8171	1.42
91a	-5.4709	101a	0.5172	1.61
91a	-5.4709	102a	0.7191	8.96

91 singlet∆E (eV): 5.50Osc. strength : 2.81E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-6.2186	99a	0.2874	1.14
86a	-6.1132	97a	0.1880	4.87
87a	-5.9902	98a	0.2391	8.61
87a	-5.9902	99a	0.2874	1.1
88a	-5.8830	99a	0.2874	2.51
89a	-5.8412	100a	0.4794	3.29
89a	-5.8412	103a	0.8171	1.22
91a	-5.4709	102a	0.7191	5.39
93a	-4.7383	110a	1.2882	1.4
93a	-4.7383	111a	1.3800	7.12

Warning: Σc²_i < 50 %

92 singlet∆E (eV): 5.51Osc. strength : 6.29E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-5.9902	98a	0.2391	5.35
87a	-5.9902	99a	0.2874	3.63
88a	-5.8830	99a	0.2874	3.6
91a	-5.4709	102a	0.7191	2.47
92a	-5.2548	107a	1.1241	2.48
92a	-5.2548	108a	1.1898	1.33
93a	-4.7383	110a	1.2882	3.44
93a	-4.7383	111a	1.3800	7.03
93a	-4.7383	112a	1.4472	3.73
93a	-4.7383	115a	1.7518	1.04

Warning: Σc²_i < 50 %

93 singlet∆E (eV): 5.53Osc. strength : 5.12E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-6.1132	97a	0.1880	11.07
86a	-6.1132	101a	0.5172	1.15
87a	-5.9902	99a	0.2874	18.4
87a	-5.9902	101a	0.5172	1.4
88a	-5.8830	99a	0.2874	1.27
89a	-5.8412	100a	0.4794	6.9
89a	-5.8412	103a	0.8171	1.15
91a	-5.4709	102a	0.7191	1.14
91a	-5.4709	103a	0.8171	4.31
92a	-5.2548	104a	0.8741	3.4

94 singlet∆E (eV): 5.54Osc. strength : 2.19E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-6.2186	97a	0.1880	3.61
86a	-6.1132	97a	0.1880	1.5
86a	-6.1132	100a	0.4794	1.75
87a	-5.9902	99a	0.2874	1.92
89a	-5.8412	103a	0.8171	1.09
90a	-5.7887	100a	0.4794	2.43
90a	-5.7887	101a	0.5172	1.16
90a	-5.7887	102a	0.7191	2.08
91a	-5.4709	100a	0.4794	1.32
91a	-5.4709	101a	0.5172	1.48

Warning: Σc²_i < 50 %

95 singlet∆E (eV): 5.56Osc. strength : 9.68E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-6.2186	97a	0.1880	4.7
86a	-6.1132	99a	0.2874	1.21
86a	-6.1132	100a	0.4794	1.66
87a	-5.9902	99a	0.2874	6.66
90a	-5.7887	100a	0.4794	5.36
90a	-5.7887	101a	0.5172	1.62
91a	-5.4709	102a	0.7191	4.18
92a	-5.2548	103a	0.8171	1.31
92a	-5.2548	104a	0.8741	1.29
92a	-5.2548	105a	0.9268	2.8

Warning: Σc²_i < 50 %

96 singlet∆E (eV): 5.57Osc. strength : 6.36E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-6.2186	99a	0.2874	3
86a	-6.1132	97a	0.1880	1.77
86a	-6.1132	99a	0.2874	3.32
86a	-6.1132	103a	0.8171	1.56
87a	-5.9902	99a	0.2874	23.45
89a	-5.8412	100a	0.4794	3.61
89a	-5.8412	103a	0.8171	1.11
90a	-5.7887	100a	0.4794	3.57
91a	-5.4709	101a	0.5172	1.16
91a	-5.4709	104a	0.8741	1.02

Warning: Σc²_i < 50 %

97 singlet∆E (eV): 5.58Osc. strength : 9.72E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-6.2186	97a	0.1880	4.31
86a	-6.1132	97a	0.1880	2.31
86a	-6.1132	100a	0.4794	2.02
87a	-5.9902	99a	0.2874	1.89
88a	-5.8830	101a	0.5172	1.52
90a	-5.7887	100a	0.4794	3.03
90a	-5.7887	101a	0.5172	1.14
90a	-5.7887	103a	0.8171	1.54
90a	-5.7887	104a	0.8741	1.22
91a	-5.4709	100a	0.4794	1.08

Warning: Σc²_i < 50 %

98 singlet∆E (eV): 5.59Osc. strength : 6.38E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-5.9902	99a	0.2874	2.6
94a	-4.7269	104a	0.8741	1.33
94a	-4.7269	105a	0.9268	2.8
94a	-4.7269	106a	1.0832	4.69
94a	-4.7269	108a	1.1898	10.42
94a	-4.7269	109a	1.2087	8.95
94a	-4.7269	110a	1.2882	6.85
94a	-4.7269	111a	1.3800	2.44
94a	-4.7269	112a	1.4472	21.77
94a	-4.7269	113a	1.6121	13.44

99 singlet∆E (eV): 5.59Osc. strength : 1.08E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-6.2186	97a	0.1880	1.69
90a	-5.7887	101a	0.5172	3.34
91a	-5.4709	103a	0.8171	3.86
92a	-5.2548	104a	0.8741	11.87
92a	-5.2548	106a	1.0832	1.72
93a	-4.7383	110a	1.2882	1.66
95a	-4.7061	109a	1.2087	1.62
95a	-4.7061	110a	1.2882	3.1
95a	-4.7061	111a	1.3800	13.48
95a	-4.7061	113a	1.6121	1.76

Warning: Σc²_i < 50 %

100 singlet∆E (eV): 5.61Osc. strength : 1.03E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-6.2186	97a	0.1880	12.79
86a	-6.1132	98a	0.2391	1.69
86a	-6.1132	100a	0.4794	2.21
87a	-5.9902	98a	0.2391	2.26
87a	-5.9902	99a	0.2874	1.21
88a	-5.8830	102a	0.7191	1.28
89a	-5.8412	100a	0.4794	1.35
89a	-5.8412	101a	0.5172	2.06
90a	-5.7887	100a	0.4794	1.39
90a	-5.7887	101a	0.5172	3.73

Warning: Σc²_i < 50 %

101 singlet∆E (eV): 5.63Osc. strength : 4.78E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-5.8830	103a	0.8171	1.11
89a	-5.8412	101a	0.5172	1.25
89a	-5.8412	108a	1.1898	1.19
90a	-5.7887	97a	0.1880	1.98
90a	-5.7887	100a	0.4794	15.63
90a	-5.7887	103a	0.8171	2.2
91a	-5.4709	105a	0.9268	1.97
92a	-5.2548	107a	1.1241	2.18
93a	-4.7383	107a	1.1241	2.55
93a	-4.7383	108a	1.1898	4.6

Warning: Σc²_i < 50 %

102 singlet∆E (eV): 5.63Osc. strength : 5.95E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-6.2186	97a	0.1880	1.36
88a	-5.8830	103a	0.8171	1.18
89a	-5.8412	97a	0.1880	1.67
90a	-5.7887	97a	0.1880	3.02
90a	-5.7887	100a	0.4794	5.71
90a	-5.7887	101a	0.5172	4.2
90a	-5.7887	102a	0.7191	3.34
90a	-5.7887	103a	0.8171	1.87
91a	-5.4709	104a	0.8741	3.5
91a	-5.4709	105a	0.9268	2.64

Warning: Σc²_i < 50 %

103 singlet∆E (eV): 5.64Osc. strength : 2.32E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-6.2186	99a	0.2874	1.22
90a	-5.7887	100a	0.4794	1.15
90a	-5.7887	101a	0.5172	1.59
90a	-5.7887	102a	0.7191	1.04
91a	-5.4709	102a	0.7191	1
91a	-5.4709	103a	0.8171	1.89
92a	-5.2548	104a	0.8741	4.6
92a	-5.2548	105a	0.9268	1.17
92a	-5.2548	107a	1.1241	2.35
92a	-5.2548	108a	1.1898	2.34

Warning: Σc²_i < 50 %

104 singlet∆E (eV): 5.65Osc. strength : 1.55E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-6.6254	98a	0.2391	1.08
85a	-6.2186	97a	0.1880	2.65
85a	-6.2186	98a	0.2391	1.31
85a	-6.2186	99a	0.2874	1.07
86a	-6.1132	98a	0.2391	3.18
89a	-5.8412	103a	0.8171	1.46
90a	-5.7887	100a	0.4794	3.06
90a	-5.7887	101a	0.5172	4.88
91a	-5.4709	103a	0.8171	1.21
91a	-5.4709	104a	0.8741	2.26

Warning: Σc²_i < 50 %

105 singlet∆E (eV): 5.66Osc. strength : 1.07E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-6.6254	97a	0.1880	1.38
88a	-5.8830	100a	0.4794	4.25
88a	-5.8830	101a	0.5172	2.95
89a	-5.8412	100a	0.4794	1.06
89a	-5.8412	101a	0.5172	3.9
90a	-5.7887	100a	0.4794	8.25
90a	-5.7887	101a	0.5172	9
90a	-5.7887	102a	0.7191	2.19
91a	-5.4709	102a	0.7191	2.65
92a	-5.2548	105a	0.9268	4.04

Warning: Σc²_i < 50 %

106 singlet∆E (eV): 5.66Osc. strength : 5.32E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-6.6254	97a	0.1880	1.16
85a	-6.2186	98a	0.2391	1.48
85a	-6.2186	103a	0.8171	1
87a	-5.9902	98a	0.2391	1.02
87a	-5.9902	99a	0.2874	2.53
88a	-5.8830	97a	0.1880	1.55
88a	-5.8830	100a	0.4794	5.49
88a	-5.8830	101a	0.5172	2.04
88a	-5.8830	103a	0.8171	2.18
88a	-5.8830	105a	0.9268	1.08

Warning: Σc²_i < 50 %

107 singlet∆E (eV): 5.67Osc. strength : 3.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-6.8517	99a	0.2874	1.08
84a	-6.6254	98a	0.2391	3.26
85a	-6.2186	97a	0.1880	4.15
85a	-6.2186	98a	0.2391	4.28
86a	-6.1132	97a	0.1880	4.2
86a	-6.1132	98a	0.2391	2.59
87a	-5.9902	98a	0.2391	1.76
87a	-5.9902	99a	0.2874	1.43
88a	-5.8830	99a	0.2874	1.83
89a	-5.8412	100a	0.4794	3.6

Warning: Σc²_i < 50 %

108 singlet∆E (eV): 5.68Osc. strength : 6.95E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-6.6254	98a	0.2391	2.18
85a	-6.2186	97a	0.1880	3.4
85a	-6.2186	98a	0.2391	3.66
85a	-6.2186	99a	0.2874	1.05
86a	-6.1132	98a	0.2391	4.24
86a	-6.1132	100a	0.4794	1.46
87a	-5.9902	98a	0.2391	3.3
89a	-5.8412	108a	1.1898	1.05
90a	-5.7887	103a	0.8171	1.36
91a	-5.4709	103a	0.8171	1.84

Warning: Σc²_i < 50 %

109 singlet∆E (eV): 5.68Osc. strength : 4.21E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-6.8517	99a	0.2874	2.09
84a	-6.6254	98a	0.2391	6.86
85a	-6.2186	97a	0.1880	2.29
85a	-6.2186	98a	0.2391	5.15
87a	-5.9902	97a	0.1880	1.84
87a	-5.9902	98a	0.2391	5
87a	-5.9902	103a	0.8171	3.56
87a	-5.9902	104a	0.8741	1.15
87a	-5.9902	105a	0.9268	1.46
88a	-5.8830	98a	0.2391	1.16

Warning: Σc²_i < 50 %

110 singlet∆E (eV): 5.70Osc. strength : 6.92E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-6.1132	97a	0.1880	1.93
86a	-6.1132	98a	0.2391	5.14
88a	-5.8830	97a	0.1880	1.24
89a	-5.8412	100a	0.4794	3.62
89a	-5.8412	101a	0.5172	8.59
90a	-5.7887	102a	0.7191	3.16
91a	-5.4709	103a	0.8171	2.07
91a	-5.4709	104a	0.8741	4.55
91a	-5.4709	108a	1.1898	1.46
91a	-5.4709	109a	1.2087	1.01

Warning: Σc²_i < 50 %

111 singlet∆E (eV): 5.71Osc. strength : 5.10E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-6.2186	97a	0.1880	1.79
86a	-6.1132	97a	0.1880	5.27
86a	-6.1132	98a	0.2391	34.82
86a	-6.1132	100a	0.4794	1.01
89a	-5.8412	100a	0.4794	2.39
89a	-5.8412	101a	0.5172	3.95
91a	-5.4709	103a	0.8171	1.14
91a	-5.4709	107a	1.1241	2.39
91a	-5.4709	108a	1.1898	1.89
92a	-5.2548	106a	1.0832	3.87

112 singlet∆E (eV): 5.71Osc. strength : 1.62E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-6.8517	99a	0.2874	2.5
84a	-6.6254	98a	0.2391	6.56
85a	-6.2186	97a	0.1880	1.85
85a	-6.2186	98a	0.2391	1.19
85a	-6.2186	99a	0.2874	4.66
85a	-6.2186	103a	0.8171	2.73
86a	-6.1132	98a	0.2391	2.91
87a	-5.9902	98a	0.2391	1.29
87a	-5.9902	99a	0.2874	3.11
87a	-5.9902	103a	0.8171	2.46

Warning: Σc²_i < 50 %

113 singlet∆E (eV): 5.72Osc. strength : 8.44E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-6.6254	98a	0.2391	1.68
85a	-6.2186	97a	0.1880	1.32
85a	-6.2186	98a	0.2391	2.65
86a	-6.1132	98a	0.2391	8.77
88a	-5.8830	100a	0.4794	1.3
89a	-5.8412	101a	0.5172	2.46
91a	-5.4709	104a	0.8741	2.88
92a	-5.2548	107a	1.1241	3.2
93a	-4.7383	109a	1.2087	6.26
93a	-4.7383	110a	1.2882	2.14

Warning: Σc²_i < 50 %

114 singlet∆E (eV): 5.73Osc. strength : 5.39E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-6.6254	98a	0.2391	2.29
85a	-6.2186	97a	0.1880	3.87
85a	-6.2186	99a	0.2874	1.45
85a	-6.2186	103a	0.8171	1.12
86a	-6.1132	98a	0.2391	9.74
87a	-5.9902	99a	0.2874	1.39
88a	-5.8830	100a	0.4794	2.3
89a	-5.8412	100a	0.4794	3.29
89a	-5.8412	101a	0.5172	5.44
89a	-5.8412	103a	0.8171	1.65

Warning: Σc²_i < 50 %

115 singlet∆E (eV): 5.73Osc. strength : 2.09E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-6.8517	99a	0.2874	2.29
84a	-6.6254	97a	0.1880	1.05
84a	-6.6254	98a	0.2391	3.95
85a	-6.2186	97a	0.1880	1.28
85a	-6.2186	99a	0.2874	1.65
86a	-6.1132	97a	0.1880	1.92
86a	-6.1132	99a	0.2874	1.13
87a	-5.9902	98a	0.2391	1.17
88a	-5.8830	100a	0.4794	1.08
88a	-5.8830	102a	0.7191	2.35

Warning: Σc²_i < 50 %

116 singlet∆E (eV): 5.74Osc. strength : 4.92E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-6.2186	97a	0.1880	2.08
85a	-6.2186	98a	0.2391	5.73
86a	-6.1132	97a	0.1880	2.13
86a	-6.1132	98a	0.2391	9.83
86a	-6.1132	99a	0.2874	5.09
86a	-6.1132	100a	0.4794	1.35
87a	-5.9902	103a	0.8171	1.35
88a	-5.8830	100a	0.4794	15.68
88a	-5.8830	103a	0.8171	1.61
89a	-5.8412	100a	0.4794	1.71

Warning: Σc²_i < 50 %

117 singlet∆E (eV): 5.75Osc. strength : 1.01E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-6.2186	97a	0.1880	3.36
85a	-6.2186	98a	0.2391	1.16
85a	-6.2186	99a	0.2874	2.93
86a	-6.1132	97a	0.1880	6.49
86a	-6.1132	98a	0.2391	2.82
88a	-5.8830	103a	0.8171	1.41
89a	-5.8412	99a	0.2874	1.21
89a	-5.8412	100a	0.4794	18.94
89a	-5.8412	103a	0.8171	2
90a	-5.7887	100a	0.4794	1.27

Warning: Σc²_i < 50 %

118 singlet∆E (eV): 5.75Osc. strength : 8.18E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-6.2186	97a	0.1880	4.62
85a	-6.2186	98a	0.2391	6.15
86a	-6.1132	97a	0.1880	3.51
86a	-6.1132	99a	0.2874	10.69
88a	-5.8830	101a	0.5172	5.05
89a	-5.8412	101a	0.5172	5
89a	-5.8412	102a	0.7191	6.41
90a	-5.7887	101a	0.5172	1.57
90a	-5.7887	102a	0.7191	4.2
90a	-5.7887	103a	0.8171	2.96

119 singlet∆E (eV): 5.76Osc. strength : 7.85E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-6.1132	99a	0.2874	10.18
87a	-5.9902	103a	0.8171	1.6
88a	-5.8830	100a	0.4794	13.14
88a	-5.8830	103a	0.8171	3.61
89a	-5.8412	100a	0.4794	1.05
90a	-5.7887	102a	0.7191	7.18
90a	-5.7887	105a	0.9268	1.37
91a	-5.4709	105a	0.9268	5.39
92a	-5.2548	106a	1.0832	1.09
92a	-5.2548	107a	1.1241	3.29

Warning: Σc²_i < 50 %

120 singlet∆E (eV): 5.77Osc. strength : 1.15E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-6.6254	98a	0.2391	1.99
85a	-6.2186	98a	0.2391	5.87
85a	-6.2186	99a	0.2874	5.77
86a	-6.1132	99a	0.2874	6.13
88a	-5.8830	101a	0.5172	7.83
88a	-5.8830	103a	0.8171	1.3
89a	-5.8412	100a	0.4794	1.54
89a	-5.8412	101a	0.5172	2.59
89a	-5.8412	102a	0.7191	4.72
89a	-5.8412	103a	0.8171	1.81

Warning: Σc²_i < 50 %

121 singlet∆E (eV): 5.77Osc. strength : 7.24E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-6.8517	97a	0.1880	1.34
83a	-6.8517	99a	0.2874	2.27
84a	-6.6254	98a	0.2391	6.75
85a	-6.2186	98a	0.2391	24.71
85a	-6.2186	99a	0.2874	2.06
86a	-6.1132	99a	0.2874	5.71
88a	-5.8830	97a	0.1880	1.22
88a	-5.8830	99a	0.2874	1.58
88a	-5.8830	100a	0.4794	1.62
88a	-5.8830	101a	0.5172	9.09

122 singlet∆E (eV): 5.78Osc. strength : 6.62E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-6.2186	98a	0.2391	7.55
86a	-6.1132	99a	0.2874	2.49
87a	-5.9902	103a	0.8171	1.28
88a	-5.8830	101a	0.5172	6.67
88a	-5.8830	102a	0.7191	4.64
88a	-5.8830	105a	0.9268	1
88a	-5.8830	106a	1.0832	1.17
89a	-5.8412	97a	0.1880	1.06
89a	-5.8412	100a	0.4794	4.53
89a	-5.8412	101a	0.5172	2.14

Warning: Σc²_i < 50 %

123 singlet∆E (eV): 5.79Osc. strength : 5.02E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-6.2186	98a	0.2391	4.03
85a	-6.2186	99a	0.2874	2.42
86a	-6.1132	99a	0.2874	4.35
89a	-5.8412	107a	1.1241	1.21
90a	-5.7887	102a	0.7191	2.2
92a	-5.2548	106a	1.0832	7.8
92a	-5.2548	109a	1.2087	10.02
92a	-5.2548	110a	1.2882	5.52
93a	-4.7383	106a	1.0832	1.35
93a	-4.7383	111a	1.3800	3.21

Warning: Σc²_i < 50 %

124 singlet∆E (eV): 5.79Osc. strength : 9.18E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-6.2186	99a	0.2874	12.12
85a	-6.2186	103a	0.8171	1.04
86a	-6.1132	99a	0.2874	4.36
87a	-5.9902	100a	0.4794	1.08
89a	-5.8412	100a	0.4794	3.01
89a	-5.8412	101a	0.5172	2.15
90a	-5.7887	101a	0.5172	1.3
90a	-5.7887	102a	0.7191	2.4
91a	-5.4709	104a	0.8741	1.22
92a	-5.2548	105a	0.9268	1.24

Warning: Σc²_i < 50 %

125 singlet∆E (eV): 5.80Osc. strength : 4.57E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-6.2186	99a	0.2874	15.33
86a	-6.1132	99a	0.2874	1.23
87a	-5.9902	99a	0.2874	1.23
87a	-5.9902	100a	0.4794	2.52
87a	-5.9902	103a	0.8171	1.19
88a	-5.8830	100a	0.4794	2.08
89a	-5.8412	100a	0.4794	3.11
89a	-5.8412	101a	0.5172	2.28
89a	-5.8412	108a	1.1898	1.16
91a	-5.4709	104a	0.8741	7.91

Warning: Σc²_i < 50 %

126 singlet∆E (eV): 5.81Osc. strength : 2.17E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-6.1132	99a	0.2874	3.98
86a	-6.1132	103a	0.8171	1.14
87a	-5.9902	103a	0.8171	2.05
88a	-5.8830	100a	0.4794	3.1
89a	-5.8412	101a	0.5172	1.95
89a	-5.8412	102a	0.7191	1.49
89a	-5.8412	107a	1.1241	2.07
90a	-5.7887	101a	0.5172	2.89
90a	-5.7887	102a	0.7191	3.67
91a	-5.4709	103a	0.8171	4.93

Warning: Σc²_i < 50 %

127 singlet∆E (eV): 5.81Osc. strength : 1.04E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-6.2186	99a	0.2874	1.46
87a	-5.9902	100a	0.4794	1.45
87a	-5.9902	103a	0.8171	5.56
87a	-5.9902	104a	0.8741	1.01
88a	-5.8830	101a	0.5172	1.37
89a	-5.8412	101a	0.5172	1.72
89a	-5.8412	103a	0.8171	1.85
90a	-5.7887	101a	0.5172	4.36
90a	-5.7887	102a	0.7191	11.68
90a	-5.7887	105a	0.9268	1.48

Warning: Σc²_i < 50 %

128 singlet∆E (eV): 5.82Osc. strength : 1.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-6.2186	103a	0.8171	1.1
86a	-6.1132	99a	0.2874	3.08
87a	-5.9902	101a	0.5172	1.86
88a	-5.8830	100a	0.4794	2.26
88a	-5.8830	103a	0.8171	3.26
88a	-5.8830	107a	1.1241	2.36
89a	-5.8412	101a	0.5172	5.71
89a	-5.8412	106a	1.0832	1.07
89a	-5.8412	107a	1.1241	1.84
89a	-5.8412	108a	1.1898	1.73

Warning: Σc²_i < 50 %

129 singlet∆E (eV): 5.82Osc. strength : 2.11E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-6.2186	98a	0.2391	1.61
85a	-6.2186	99a	0.2874	2.97
86a	-6.1132	99a	0.2874	3.89
88a	-5.8830	100a	0.4794	10.05
88a	-5.8830	101a	0.5172	8.13
88a	-5.8830	105a	0.9268	1.29
88a	-5.8830	106a	1.0832	1.26
89a	-5.8412	100a	0.4794	1.24
89a	-5.8412	107a	1.1241	2.15
91a	-5.4709	103a	0.8171	1.02

Warning: Σc²_i < 50 %

130 singlet∆E (eV): 5.84Osc. strength : 2.80E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-6.2186	99a	0.2874	2.66
86a	-6.1132	99a	0.2874	1.9
86a	-6.1132	100a	0.4794	2.48
87a	-5.9902	100a	0.4794	3.78
87a	-5.9902	107a	1.1241	2.49
87a	-5.9902	113a	1.6121	1.39
88a	-5.8830	101a	0.5172	2.39
88a	-5.8830	102a	0.7191	4.16
88a	-5.8830	103a	0.8171	2.82
89a	-5.8412	102a	0.7191	1.99

Warning: Σc²_i < 50 %

131 singlet∆E (eV): 5.84Osc. strength : 6.77E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-5.8412	101a	0.5172	2.18
91a	-5.4709	107a	1.1241	1.03
92a	-5.2548	106a	1.0832	17.38
92a	-5.2548	107a	1.1241	1.55
92a	-5.2548	110a	1.2882	5.69
93a	-4.7383	111a	1.3800	2.77
93a	-4.7383	115a	1.7518	5.8
94a	-4.7269	114a	1.6688	1.78
95a	-4.7061	111a	1.3800	1.86
95a	-4.7061	114a	1.6688	18.08

132 singlet∆E (eV): 5.86Osc. strength : 3.68E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-6.2186	103a	0.8171	1.03
87a	-5.9902	97a	0.1880	1.03
87a	-5.9902	100a	0.4794	4.03
87a	-5.9902	103a	0.8171	2.22
88a	-5.8830	101a	0.5172	1.07
89a	-5.8412	102a	0.7191	17.46
91a	-5.4709	104a	0.8741	3.36
92a	-5.2548	109a	1.2087	3.71
92a	-5.2548	110a	1.2882	1.19
92a	-5.2548	112a	1.4472	1.07

Warning: Σc²_i < 50 %

133 singlet∆E (eV): 5.86Osc. strength : 3.72E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-6.2186	99a	0.2874	2.52
85a	-6.2186	103a	0.8171	1.11
86a	-6.1132	97a	0.1880	2.2
86a	-6.1132	99a	0.2874	1.84
87a	-5.9902	100a	0.4794	45.75
87a	-5.9902	102a	0.7191	5.81
87a	-5.9902	105a	0.9268	1.06
89a	-5.8412	100a	0.4794	1.39
91a	-5.4709	104a	0.8741	3.7
91a	-5.4709	105a	0.9268	2.45

134 singlet∆E (eV): 5.87Osc. strength : 8.62E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-5.9902	97a	0.1880	1.17
87a	-5.9902	100a	0.4794	4.22
87a	-5.9902	101a	0.5172	9.54
87a	-5.9902	103a	0.8171	4.54
87a	-5.9902	107a	1.1241	13.6
87a	-5.9902	109a	1.2087	3.44
87a	-5.9902	113a	1.6121	5.19
88a	-5.8830	101a	0.5172	2.66
88a	-5.8830	102a	0.7191	1.02
88a	-5.8830	103a	0.8171	3.65

Warning: Σc²_i < 50 %

135 singlet∆E (eV): 5.87Osc. strength : 3.81E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-6.2186	99a	0.2874	1.68
86a	-6.1132	99a	0.2874	1.16
87a	-5.9902	100a	0.4794	1.3
87a	-5.9902	101a	0.5172	2.05
88a	-5.8830	101a	0.5172	15.03
88a	-5.8830	102a	0.7191	4.47
89a	-5.8412	101a	0.5172	3.8
89a	-5.8412	102a	0.7191	15.57
89a	-5.8412	107a	1.1241	1.46
90a	-5.7887	103a	0.8171	2.54

Warning: Σc²_i < 50 %

136 singlet∆E (eV): 5.88Osc. strength : 2.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-5.9902	100a	0.4794	6.56
87a	-5.9902	101a	0.5172	5
87a	-5.9902	107a	1.1241	4.36
87a	-5.9902	109a	1.2087	1.86
87a	-5.9902	113a	1.6121	2.65
88a	-5.8830	102a	0.7191	1.89
89a	-5.8412	101a	0.5172	5.16
89a	-5.8412	102a	0.7191	9.54
90a	-5.7887	102a	0.7191	1.01
91a	-5.4709	104a	0.8741	1.71

Warning: Σc²_i < 50 %

137 singlet∆E (eV): 5.89Osc. strength : 4.58E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-6.2186	97a	0.1880	1.17
85a	-6.2186	99a	0.2874	2.71
85a	-6.2186	103a	0.8171	1.62
86a	-6.1132	99a	0.2874	1.12
86a	-6.1132	103a	0.8171	1.79
87a	-5.9902	99a	0.2874	1.04
87a	-5.9902	100a	0.4794	1.1
87a	-5.9902	101a	0.5172	5.68
87a	-5.9902	107a	1.1241	1.54
88a	-5.8830	101a	0.5172	2.62

Warning: Σc²_i < 50 %

138 singlet∆E (eV): 5.90Osc. strength : 2.53E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-5.9902	100a	0.4794	1.44
87a	-5.9902	101a	0.5172	2.68
88a	-5.8830	102a	0.7191	5.36
91a	-5.4709	104a	0.8741	1.28
92a	-5.2548	110a	1.2882	4.27
94a	-4.7269	109a	1.2087	1.46
94a	-4.7269	111a	1.3800	1.2
94a	-4.7269	112a	1.4472	3.87
94a	-4.7269	114a	1.6688	17.44
94a	-4.7269	115a	1.7518	26.04

139 singlet∆E (eV): 5.91Osc. strength : 3.53E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-6.6254	97a	0.1880	1.93
85a	-6.2186	97a	0.1880	1.25
85a	-6.2186	103a	0.8171	1.36
87a	-5.9902	100a	0.4794	1.31
87a	-5.9902	101a	0.5172	6.66
87a	-5.9902	102a	0.7191	1.85
87a	-5.9902	107a	1.1241	1.75
88a	-5.8830	102a	0.7191	15.23
89a	-5.8412	101a	0.5172	2.9
89a	-5.8412	102a	0.7191	2.8

Warning: Σc²_i < 50 %

140 singlet∆E (eV): 5.92Osc. strength : 1.19E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-6.6254	97a	0.1880	1.44
85a	-6.2186	107a	1.1241	2.56
86a	-6.1132	107a	1.1241	1.15
86a	-6.1132	113a	1.6121	1.27
87a	-5.9902	97a	0.1880	2.56
87a	-5.9902	99a	0.2874	1.07
87a	-5.9902	101a	0.5172	15.26
87a	-5.9902	103a	0.8171	1.82
87a	-5.9902	106a	1.0832	1.39
87a	-5.9902	107a	1.1241	5.04

Warning: Σc²_i < 50 %

141 singlet∆E (eV): 5.93Osc. strength : 2.55E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-5.9902	102a	0.7191	2.63
87a	-5.9902	113a	1.6121	1.29
88a	-5.8830	101a	0.5172	1.69
88a	-5.8830	102a	0.7191	2.59
88a	-5.8830	103a	0.8171	3.52
88a	-5.8830	106a	1.0832	1.43
88a	-5.8830	107a	1.1241	4.01
88a	-5.8830	108a	1.1898	1.98
89a	-5.8412	100a	0.4794	1.03
89a	-5.8412	108a	1.1898	1.12

Warning: Σc²_i < 50 %

142 singlet∆E (eV): 5.94Osc. strength : 1.26E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-5.9902	100a	0.4794	2.16
87a	-5.9902	101a	0.5172	1.44
87a	-5.9902	102a	0.7191	1.7
90a	-5.7887	104a	0.8741	1.23
91a	-5.4709	102a	0.7191	1.15
91a	-5.4709	106a	1.0832	2.16
91a	-5.4709	107a	1.1241	4.71
91a	-5.4709	109a	1.2087	7.31
92a	-5.2548	106a	1.0832	1.1
92a	-5.2548	108a	1.1898	1.21

Warning: Σc²_i < 50 %

143 singlet∆E (eV): 5.95Osc. strength : 2.95E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-5.9902	101a	0.5172	1.08
88a	-5.8830	103a	0.8171	2.12
90a	-5.7887	103a	0.8171	2.24
91a	-5.4709	108a	1.1898	1.9
91a	-5.4709	109a	1.2087	2.89
93a	-4.7383	109a	1.2087	2.3
93a	-4.7383	110a	1.2882	2.8
93a	-4.7383	111a	1.3800	5.68
93a	-4.7383	113a	1.6121	8.09
93a	-4.7383	114a	1.6688	1.57

Warning: Σc²_i < 50 %

144 singlet∆E (eV): 5.96Osc. strength : 2.77E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-6.2186	102a	0.7191	1.17
85a	-6.2186	107a	1.1241	3.55
85a	-6.2186	108a	1.1898	3.43
85a	-6.2186	112a	1.4472	1.52
86a	-6.1132	108a	1.1898	1.91
86a	-6.1132	112a	1.4472	1.55
86a	-6.1132	113a	1.6121	5.42
87a	-5.9902	101a	0.5172	2.81
87a	-5.9902	107a	1.1241	1.07
88a	-5.8830	102a	0.7191	3.99

Warning: Σc²_i < 50 %

145 singlet∆E (eV): 5.97Osc. strength : 2.55E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-6.2186	97a	0.1880	3.66
85a	-6.2186	98a	0.2391	1.1
86a	-6.1132	100a	0.4794	8.08
86a	-6.1132	101a	0.5172	1.26
87a	-5.9902	101a	0.5172	4.2
88a	-5.8830	101a	0.5172	2
88a	-5.8830	103a	0.8171	2.97
89a	-5.8412	102a	0.7191	1.51
90a	-5.7887	103a	0.8171	3.2
91a	-5.4709	106a	1.0832	3.7

Warning: Σc²_i < 50 %

146 singlet∆E (eV): 5.97Osc. strength : 4.48E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-6.2186	98a	0.2391	1.89
85a	-6.2186	113a	1.6121	3.56
86a	-6.1132	97a	0.1880	1.1
86a	-6.1132	100a	0.4794	4.3
86a	-6.1132	101a	0.5172	5.92
86a	-6.1132	102a	0.7191	1.32
86a	-6.1132	107a	1.1241	8.09
86a	-6.1132	108a	1.1898	7.56
86a	-6.1132	109a	1.2087	2.63
86a	-6.1132	110a	1.2882	1.15

Warning: Σc²_i < 50 %

147 singlet∆E (eV): 5.98Osc. strength : 1.51E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-6.2186	97a	0.1880	2.3
86a	-6.1132	100a	0.4794	9.36
86a	-6.1132	101a	0.5172	1.57
88a	-5.8830	102a	0.7191	1.77
88a	-5.8830	103a	0.8171	3.43
88a	-5.8830	108a	1.1898	1.28
89a	-5.8412	102a	0.7191	1.38
89a	-5.8412	103a	0.8171	3.33
89a	-5.8412	105a	0.9268	1.76
90a	-5.7887	103a	0.8171	1.94

Warning: Σc²_i < 50 %

148 singlet∆E (eV): 5.99Osc. strength : 1.59E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-6.2186	97a	0.1880	1.17
85a	-6.2186	99a	0.2874	1.03
86a	-6.1132	100a	0.4794	4.79
86a	-6.1132	101a	0.5172	1.25
88a	-5.8830	103a	0.8171	1.18
89a	-5.8412	103a	0.8171	1.9
89a	-5.8412	107a	1.1241	1.27
90a	-5.7887	102a	0.7191	1.3
90a	-5.7887	103a	0.8171	2.17
90a	-5.7887	104a	0.8741	3.58

Warning: Σc²_i < 50 %

149 singlet∆E (eV): 5.99Osc. strength : 2.19E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-6.2186	97a	0.1880	4.37
85a	-6.2186	99a	0.2874	1.3
86a	-6.1132	100a	0.4794	14.18
88a	-5.8830	108a	1.1898	1.07
89a	-5.8412	102a	0.7191	1.19
89a	-5.8412	105a	0.9268	1.83
91a	-5.4709	106a	1.0832	4
91a	-5.4709	107a	1.1241	1.42
91a	-5.4709	109a	1.2087	3.85
91a	-5.4709	110a	1.2882	3.08

Warning: Σc²_i < 50 %

150 singlet∆E (eV): 5.99Osc. strength : 4.48E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-6.2186	97a	0.1880	1.26
85a	-6.2186	101a	0.5172	1.06
86a	-6.1132	100a	0.4794	2.07
86a	-6.1132	101a	0.5172	7.24
86a	-6.1132	107a	1.1241	2.29
86a	-6.1132	108a	1.1898	1.39
87a	-5.9902	102a	0.7191	1.35
89a	-5.8412	103a	0.8171	1.28
89a	-5.8412	104a	0.8741	1.34
90a	-5.7887	107a	1.1241	1.79

Warning: Σc²_i < 50 %

151 singlet∆E (eV): 6.00Osc. strength : 3.33E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-6.2186	97a	0.1880	1.56
86a	-6.1132	100a	0.4794	2.61
86a	-6.1132	102a	0.7191	3.59
88a	-5.8830	103a	0.8171	1.26
88a	-5.8830	107a	1.1241	1.05
88a	-5.8830	108a	1.1898	2.04
89a	-5.8412	102a	0.7191	2.55
90a	-5.7887	107a	1.1241	3.94
91a	-5.4709	106a	1.0832	3.92
91a	-5.4709	108a	1.1898	7.42

Warning: Σc²_i < 50 %

152 singlet∆E (eV): 6.01Osc. strength : 8.15E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-6.2186	100a	0.4794	3.67
85a	-6.2186	102a	0.7191	1.46
87a	-5.9902	100a	0.4794	2.62
87a	-5.9902	101a	0.5172	7.64
87a	-5.9902	102a	0.7191	28.21
87a	-5.9902	106a	1.0832	2.81
87a	-5.9902	110a	1.2882	1.3
89a	-5.8412	103a	0.8171	2.13
89a	-5.8412	105a	0.9268	1.17
90a	-5.7887	103a	0.8171	1.73

153 singlet∆E (eV): 6.02Osc. strength : 2.22E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-6.1132	101a	0.5172	1.03
87a	-5.9902	102a	0.7191	3.49
91a	-5.4709	109a	1.2087	1.52
92a	-5.2548	112a	1.4472	1.72
94a	-4.7269	110a	1.2882	1.92
94a	-4.7269	111a	1.3800	5.97
94a	-4.7269	114a	1.6688	3.27
94a	-4.7269	116a	1.8085	1.7
94a	-4.7269	117a	1.9590	6.11
94a	-4.7269	118a	2.0580	29.68

154 singlet∆E (eV): 6.03Osc. strength : 1.20E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-6.6254	97a	0.1880	1.39
85a	-6.2186	99a	0.2874	2.12
85a	-6.2186	100a	0.4794	4.15
85a	-6.2186	101a	0.5172	1.01
85a	-6.2186	102a	0.7191	1.11
85a	-6.2186	103a	0.8171	2.52
86a	-6.1132	97a	0.1880	1.63
86a	-6.1132	99a	0.2874	1.06
86a	-6.1132	100a	0.4794	2.59
86a	-6.1132	101a	0.5172	1.68

Warning: Σc²_i < 50 %

155 singlet∆E (eV): 6.03Osc. strength : 1.19E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-6.1132	101a	0.5172	1.19
87a	-5.9902	101a	0.5172	1.06
87a	-5.9902	102a	0.7191	9.55
90a	-5.7887	105a	0.9268	1.01
91a	-5.4709	109a	1.2087	7.28
91a	-5.4709	110a	1.2882	2.68
91a	-5.4709	113a	1.6121	1.17
92a	-5.2548	109a	1.2087	1.74
92a	-5.2548	110a	1.2882	3.16
92a	-5.2548	111a	1.3800	1.45

Warning: Σc²_i < 50 %

156 singlet∆E (eV): 6.04Osc. strength : 3.30E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-6.2186	100a	0.4794	19.82
85a	-6.2186	103a	0.8171	3.32
85a	-6.2186	107a	1.1241	1.98
86a	-6.1132	97a	0.1880	2.33
86a	-6.1132	101a	0.5172	3.66
86a	-6.1132	104a	0.8741	1.12
86a	-6.1132	109a	1.2087	1.13
87a	-5.9902	102a	0.7191	3.17
88a	-5.8830	102a	0.7191	1.9
88a	-5.8830	103a	0.8171	4.45

Warning: Σc²_i < 50 %

157 singlet∆E (eV): 6.05Osc. strength : 3.53E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-6.2186	100a	0.4794	4.5
86a	-6.1132	101a	0.5172	1.4
88a	-5.8830	103a	0.8171	2.87
90a	-5.7887	105a	0.9268	2.36
91a	-5.4709	108a	1.1898	2
91a	-5.4709	110a	1.2882	21.16
91a	-5.4709	112a	1.4472	2.75
92a	-5.2548	110a	1.2882	1.66
92a	-5.2548	111a	1.3800	1.28
92a	-5.2548	112a	1.4472	8.11

Warning: Σc²_i < 50 %

158 singlet∆E (eV): 6.06Osc. strength : 6.11E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-6.6254	97a	0.1880	1.17
85a	-6.2186	100a	0.4794	1.28
85a	-6.2186	101a	0.5172	1.06
87a	-5.9902	102a	0.7191	4.56
89a	-5.8412	103a	0.8171	1.25
90a	-5.7887	102a	0.7191	4.1
90a	-5.7887	103a	0.8171	5.14
90a	-5.7887	104a	0.8741	7.69
90a	-5.7887	105a	0.9268	11.12
90a	-5.7887	107a	1.1241	1.33

Warning: Σc²_i < 50 %

159 singlet∆E (eV): 6.07Osc. strength : 2.51E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-6.6254	97a	0.1880	1.57
85a	-6.2186	100a	0.4794	5.15
86a	-6.1132	101a	0.5172	11.35
86a	-6.1132	106a	1.0832	1.65
86a	-6.1132	108a	1.1898	1.69
87a	-5.9902	101a	0.5172	1.55
87a	-5.9902	102a	0.7191	2.72
88a	-5.8830	104a	0.8741	1.49
88a	-5.8830	105a	0.9268	1.25
89a	-5.8412	104a	0.8741	3.5

Warning: Σc²_i < 50 %

160 singlet∆E (eV): 6.10Osc. strength : 1.40E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-6.6254	97a	0.1880	8.05
85a	-6.2186	100a	0.4794	7.12
85a	-6.2186	101a	0.5172	6.26
86a	-6.1132	101a	0.5172	8.1
86a	-6.1132	102a	0.7191	3.67
86a	-6.1132	103a	0.8171	1.82
88a	-5.8830	104a	0.8741	2.13
88a	-5.8830	105a	0.9268	1.05
89a	-5.8412	104a	0.8741	1.88
90a	-5.7887	102a	0.7191	3.56

Warning: Σc²_i < 50 %

161 singlet∆E (eV): 6.10Osc. strength : 8.44E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-6.2186	100a	0.4794	12.73
85a	-6.2186	103a	0.8171	1.36
86a	-6.1132	101a	0.5172	10.5
88a	-5.8830	102a	0.7191	1.56
89a	-5.8412	103a	0.8171	2.66
89a	-5.8412	104a	0.8741	2.88
89a	-5.8412	105a	0.9268	2.29
90a	-5.7887	103a	0.8171	1.42
90a	-5.7887	104a	0.8741	8.64
91a	-5.4709	107a	1.1241	1.66

Warning: Σc²_i < 50 %

162 singlet∆E (eV): 6.10Osc. strength : 1.69E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-6.6254	97a	0.1880	6.56
85a	-6.2186	101a	0.5172	1.4
86a	-6.1132	101a	0.5172	1.32
86a	-6.1132	102a	0.7191	1.17
88a	-5.8830	103a	0.8171	1.34
90a	-5.7887	104a	0.8741	3.15
90a	-5.7887	105a	0.9268	9.79
90a	-5.7887	106a	1.0832	1.07
90a	-5.7887	107a	1.1241	1.8
90a	-5.7887	110a	1.2882	2.54

Warning: Σc²_i < 50 %

163 singlet∆E (eV): 6.11Osc. strength : 1.23E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-6.8517	98a	0.2391	1.44
84a	-6.6254	97a	0.1880	19.88
84a	-6.6254	98a	0.2391	1.05
84a	-6.6254	101a	0.5172	1.83
85a	-6.2186	100a	0.4794	1.56
86a	-6.1132	101a	0.5172	1.98
87a	-5.9902	102a	0.7191	1.59
88a	-5.8830	101a	0.5172	1.38
90a	-5.7887	104a	0.8741	14.13
90a	-5.7887	109a	1.2087	1.98

Warning: Σc²_i < 50 %

164 singlet∆E (eV): 6.12Osc. strength : 3.17E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-6.6254	99a	0.2874	1.3
85a	-6.2186	101a	0.5172	1.71
86a	-6.1132	101a	0.5172	1.08
86a	-6.1132	102a	0.7191	1.5
89a	-5.8412	104a	0.8741	2.13
90a	-5.7887	104a	0.8741	1.68
90a	-5.7887	105a	0.9268	6.97
91a	-5.4709	112a	1.4472	3.05
92a	-5.2548	111a	1.3800	2.62
92a	-5.2548	114a	1.6688	1.77

Warning: Σc²_i < 50 %

165 singlet∆E (eV): 6.12Osc. strength : 2.14E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-6.2186	100a	0.4794	3.81
86a	-6.1132	101a	0.5172	1.85
90a	-5.7887	104a	0.8741	3.59
90a	-5.7887	105a	0.9268	1.02
90a	-5.7887	107a	1.1241	1.44
91a	-5.4709	109a	1.2087	1.66
91a	-5.4709	112a	1.4472	1.14
92a	-5.2548	111a	1.3800	1.88
92a	-5.2548	112a	1.4472	13.93
93a	-4.7383	112a	1.4472	1.11

Warning: Σc²_i < 50 %

166 singlet∆E (eV): 6.13Osc. strength : 4.68E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-6.6254	97a	0.1880	9.74
84a	-6.6254	101a	0.5172	1.14
85a	-6.2186	101a	0.5172	5.07
86a	-6.1132	102a	0.7191	5.4
86a	-6.1132	103a	0.8171	1.84
87a	-5.9902	102a	0.7191	1.11
89a	-5.8412	104a	0.8741	3.81
89a	-5.8412	105a	0.9268	1.64
89a	-5.8412	106a	1.0832	1.93
89a	-5.8412	107a	1.1241	1.07

Warning: Σc²_i < 50 %

167 singlet∆E (eV): 6.14Osc. strength : 3.01E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-6.6254	97a	0.1880	4.12
85a	-6.2186	101a	0.5172	19.87
86a	-6.1132	100a	0.4794	2.37
86a	-6.1132	101a	0.5172	1.75
86a	-6.1132	102a	0.7191	7.47
86a	-6.1132	104a	0.8741	2.15
88a	-5.8830	104a	0.8741	1.46
89a	-5.8412	102a	0.7191	1.46
89a	-5.8412	104a	0.8741	1.33
89a	-5.8412	105a	0.9268	2.96

Warning: Σc²_i < 50 %

168 singlet∆E (eV): 6.14Osc. strength : 1.61E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-6.6254	97a	0.1880	5.3
86a	-6.1132	100a	0.4794	2.64
86a	-6.1132	102a	0.7191	1.18
88a	-5.8830	103a	0.8171	2.78
88a	-5.8830	104a	0.8741	3.89
88a	-5.8830	105a	0.9268	2.01
89a	-5.8412	104a	0.8741	3.24
89a	-5.8412	105a	0.9268	5.48
92a	-5.2548	110a	1.2882	1.36
92a	-5.2548	111a	1.3800	1.46

Warning: Σc²_i < 50 %

169 singlet∆E (eV): 6.15Osc. strength : 1.15E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-6.6254	97a	0.1880	1.34
85a	-6.2186	100a	0.4794	1.14
85a	-6.2186	101a	0.5172	1.23
86a	-6.1132	100a	0.4794	3.52
86a	-6.1132	102a	0.7191	2.33
88a	-5.8830	104a	0.8741	1.67
89a	-5.8412	105a	0.9268	5.46
92a	-5.2548	112a	1.4472	1.03
94a	-4.7269	113a	1.6121	1.45
94a	-4.7269	114a	1.6688	6.72

Warning: Σc²_i < 50 %

170 singlet∆E (eV): 6.15Osc. strength : 5.18E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-6.8517	97a	0.1880	1.29
84a	-6.6254	99a	0.2874	2.29
85a	-6.2186	100a	0.4794	1.06
86a	-6.1132	100a	0.4794	1.43
86a	-6.1132	101a	0.5172	1.42
86a	-6.1132	102a	0.7191	4.37
86a	-6.1132	108a	1.1898	1.53
88a	-5.8830	105a	0.9268	1.06
88a	-5.8830	107a	1.1241	1.98
88a	-5.8830	108a	1.1898	1.27

Warning: Σc²_i < 50 %

171 singlet∆E (eV): 6.17Osc. strength : 1.80E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-6.2186	101a	0.5172	3.74
85a	-6.2186	102a	0.7191	1.08
86a	-6.1132	100a	0.4794	1.16
86a	-6.1132	101a	0.5172	1.25
86a	-6.1132	102a	0.7191	3.36
88a	-5.8830	103a	0.8171	2.63
88a	-5.8830	105a	0.9268	1.45
89a	-5.8412	104a	0.8741	2.52
89a	-5.8412	105a	0.9268	4.31
89a	-5.8412	109a	1.2087	1.52

Warning: Σc²_i < 50 %

172 singlet∆E (eV): 6.17Osc. strength : 9.64E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-6.8517	97a	0.1880	5.25
83a	-6.8517	101a	0.5172	1.31
85a	-6.2186	100a	0.4794	1.96
85a	-6.2186	101a	0.5172	5.52
85a	-6.2186	102a	0.7191	8.31
85a	-6.2186	106a	1.0832	1.44
85a	-6.2186	108a	1.1898	1.98
85a	-6.2186	112a	1.4472	1.05
86a	-6.1132	102a	0.7191	1.76
86a	-6.1132	109a	1.2087	1.1

Warning: Σc²_i < 50 %

173 singlet∆E (eV): 6.18Osc. strength : 1.66E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-6.8517	98a	0.2391	1.87
84a	-6.6254	97a	0.1880	1.02
84a	-6.6254	99a	0.2874	3.92
86a	-6.1132	102a	0.7191	9.33
88a	-5.8830	104a	0.8741	19.69
88a	-5.8830	105a	0.9268	9.47
89a	-5.8412	103a	0.8171	2.81
89a	-5.8412	104a	0.8741	1.18
89a	-5.8412	105a	0.9268	4.55
89a	-5.8412	106a	1.0832	5.48

174 singlet∆E (eV): 6.18Osc. strength : 3.29E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-6.6254	99a	0.2874	1.37
88a	-5.8830	104a	0.8741	10.14
89a	-5.8412	103a	0.8171	2.75
89a	-5.8412	105a	0.9268	1.27
90a	-5.7887	107a	1.1241	4.18
91a	-5.4709	109a	1.2087	2.89
91a	-5.4709	112a	1.4472	1.98
92a	-5.2548	110a	1.2882	2.12
92a	-5.2548	113a	1.6121	18.12
92a	-5.2548	114a	1.6688	2.08

Warning: Σc²_i < 50 %

175 singlet∆E (eV): 6.19Osc. strength : 1.39E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-6.2186	100a	0.4794	1.63
85a	-6.2186	101a	0.5172	12.69
86a	-6.1132	101a	0.5172	2.95
86a	-6.1132	102a	0.7191	2.28
87a	-5.9902	102a	0.7191	1.46
87a	-5.9902	103a	0.8171	1.73
87a	-5.9902	104a	0.8741	1.46
87a	-5.9902	107a	1.1241	1.51
88a	-5.8830	103a	0.8171	4.87
88a	-5.8830	105a	0.9268	9.34

Warning: Σc²_i < 50 %

176 singlet∆E (eV): 6.20Osc. strength : 4.61E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-6.8517	97a	0.1880	1.71
83a	-6.8517	98a	0.2391	5.55
84a	-6.6254	98a	0.2391	1.6
84a	-6.6254	99a	0.2874	18.84
84a	-6.6254	101a	0.5172	1.32
85a	-6.2186	101a	0.5172	1.71
85a	-6.2186	102a	0.7191	2.04
86a	-6.1132	101a	0.5172	1.01
88a	-5.8830	101a	0.5172	1.97
88a	-5.8830	103a	0.8171	2.69

Warning: Σc²_i < 50 %

177 singlet∆E (eV): 6.21Osc. strength : 1.81E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-6.6254	99a	0.2874	3.74
86a	-6.1132	102a	0.7191	6.18
88a	-5.8830	103a	0.8171	1
88a	-5.8830	104a	0.8741	2.63
88a	-5.8830	106a	1.0832	2.41
88a	-5.8830	107a	1.1241	1.18
89a	-5.8412	104a	0.8741	1.16
90a	-5.7887	104a	0.8741	1.46
90a	-5.7887	107a	1.1241	6.91
91a	-5.4709	112a	1.4472	1.61

Warning: Σc²_i < 50 %

178 singlet∆E (eV): 6.22Osc. strength : 5.25E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-6.8517	97a	0.1880	30.09
83a	-6.8517	98a	0.2391	1.6
83a	-6.8517	99a	0.2874	3.82
83a	-6.8517	101a	0.5172	6.39
85a	-6.2186	101a	0.5172	3.99
86a	-6.1132	102a	0.7191	1.19
88a	-5.8830	103a	0.8171	1.26
88a	-5.8830	104a	0.8741	2.97
88a	-5.8830	105a	0.9268	1.51
88a	-5.8830	107a	1.1241	2.36

179 singlet∆E (eV): 6.22Osc. strength : 3.37E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-6.8517	97a	0.1880	3.38
83a	-6.8517	98a	0.2391	1.45
83a	-6.8517	99a	0.2874	1.34
84a	-6.6254	99a	0.2874	4.17
84a	-6.6254	101a	0.5172	1.52
85a	-6.2186	102a	0.7191	2.51
86a	-6.1132	102a	0.7191	4.71
87a	-5.9902	103a	0.8171	2.39
87a	-5.9902	104a	0.8741	1.02
87a	-5.9902	106a	1.0832	1.25

Warning: Σc²_i < 50 %

180 singlet∆E (eV): 6.23Osc. strength : 7.42E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-6.8517	98a	0.2391	2.68
84a	-6.6254	99a	0.2874	4.79
86a	-6.1132	102a	0.7191	6.66
88a	-5.8830	107a	1.1241	1.39
89a	-5.8412	104a	0.8741	1.01
89a	-5.8412	108a	1.1898	1.05
90a	-5.7887	109a	1.2087	14.26
90a	-5.7887	110a	1.2882	4.6
91a	-5.4709	108a	1.1898	2
91a	-5.4709	111a	1.3800	7.25

Warning: Σc²_i < 50 %

181 singlet∆E (eV): 6.24Osc. strength : 2.40E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-6.8517	97a	0.1880	9.73
83a	-6.8517	98a	0.2391	2.03
83a	-6.8517	99a	0.2874	1.69
83a	-6.8517	101a	0.5172	2.41
85a	-6.2186	102a	0.7191	2.44
89a	-5.8412	104a	0.8741	2.76
90a	-5.7887	106a	1.0832	5.03
90a	-5.7887	108a	1.1898	1.84
93a	-4.7383	115a	1.7518	3.28
93a	-4.7383	117a	1.9590	1.02

Warning: Σc²_i < 50 %

182 singlet∆E (eV): 6.24Osc. strength : 5.09E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-6.8517	97a	0.1880	5.26
83a	-6.8517	98a	0.2391	6.04
83a	-6.8517	101a	0.5172	1.55
84a	-6.6254	99a	0.2874	7
86a	-6.1132	101a	0.5172	1.35
86a	-6.1132	102a	0.7191	2.56
87a	-5.9902	104a	0.8741	1.13
88a	-5.8830	104a	0.8741	7.46
89a	-5.8412	104a	0.8741	6.66
90a	-5.7887	105a	0.9268	1.21

Warning: Σc²_i < 50 %

183 singlet∆E (eV): 6.25Osc. strength : 9.64E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-5.9902	104a	0.8741	1.32
88a	-5.8830	106a	1.0832	1.38
89a	-5.8412	106a	1.0832	1.42
90a	-5.7887	106a	1.0832	2.76
91a	-5.4709	111a	1.3800	5.95
93a	-4.7383	114a	1.6688	1.81
93a	-4.7383	116a	1.8085	1.14
93a	-4.7383	117a	1.9590	27.18
93a	-4.7383	118a	2.0580	17.01
93a	-4.7383	120a	2.2872	3.11

184 singlet∆E (eV): 6.25Osc. strength : 2.97E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-6.8517	98a	0.2391	2.23
84a	-6.6254	99a	0.2874	4.86
85a	-6.2186	102a	0.7191	3.75
87a	-5.9902	103a	0.8171	14.51
87a	-5.9902	104a	0.8741	15.32
87a	-5.9902	105a	0.9268	4.69
87a	-5.9902	106a	1.0832	1
87a	-5.9902	107a	1.1241	1.99
88a	-5.8830	106a	1.0832	5.03
89a	-5.8412	105a	0.9268	1.07

185 singlet∆E (eV): 6.26Osc. strength : 7.36E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-5.9902	103a	0.8171	6.73
87a	-5.9902	104a	0.8741	8.29
87a	-5.9902	105a	0.9268	3.34
87a	-5.9902	107a	1.1241	1.23
88a	-5.8830	104a	0.8741	1.7
88a	-5.8830	108a	1.1898	1.19
90a	-5.7887	106a	1.0832	12.38
90a	-5.7887	107a	1.1241	1.65
90a	-5.7887	108a	1.1898	3.23
90a	-5.7887	109a	1.2087	1.43

Warning: Σc²_i < 50 %

186 singlet∆E (eV): 6.26Osc. strength : 4.84E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-6.2186	102a	0.7191	7.28
86a	-6.1132	102a	0.7191	2.29
89a	-5.8412	104a	0.8741	1.26
89a	-5.8412	109a	1.2087	1.24
90a	-5.7887	107a	1.1241	1.34
91a	-5.4709	110a	1.2882	1.76
91a	-5.4709	111a	1.3800	2.21
91a	-5.4709	112a	1.4472	14.72
92a	-5.2548	111a	1.3800	3.42
92a	-5.2548	113a	1.6121	1.22

Warning: Σc²_i < 50 %

187 singlet∆E (eV): 6.27Osc. strength : 3.82E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-6.6254	101a	0.5172	1.22
85a	-6.2186	102a	0.7191	7.28
86a	-6.1132	105a	0.9268	1.37
88a	-5.8830	104a	0.8741	2.94
88a	-5.8830	105a	0.9268	3.78
88a	-5.8830	106a	1.0832	2.38
89a	-5.8412	106a	1.0832	2.31
89a	-5.8412	107a	1.1241	1.9
90a	-5.7887	107a	1.1241	2.62
90a	-5.7887	109a	1.2087	2.5

Warning: Σc²_i < 50 %

188 singlet∆E (eV): 6.28Osc. strength : 1.53E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-6.6254	101a	0.5172	1.02
85a	-6.2186	101a	0.5172	1.29
85a	-6.2186	103a	0.8171	2.32
85a	-6.2186	107a	1.1241	1.99
86a	-6.1132	103a	0.8171	1.23
86a	-6.1132	107a	1.1241	2.03
88a	-5.8830	104a	0.8741	1.9
88a	-5.8830	106a	1.0832	5.49
88a	-5.8830	107a	1.1241	1.3
89a	-5.8412	103a	0.8171	5.48

Warning: Σc²_i < 50 %

189 singlet∆E (eV): 6.28Osc. strength : 1.39E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-6.6254	99a	0.2874	1.12
85a	-6.2186	102a	0.7191	8.18
86a	-6.1132	104a	0.8741	1.49
87a	-5.9902	107a	1.1241	2.38
87a	-5.9902	109a	1.2087	1.26
88a	-5.8830	105a	0.9268	8.92
88a	-5.8830	106a	1.0832	1.47
88a	-5.8830	107a	1.1241	6.73
88a	-5.8830	108a	1.1898	3.28
89a	-5.8412	106a	1.0832	6.21

Warning: Σc²_i < 50 %

190 singlet∆E (eV): 6.30Osc. strength : 2.11E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-6.2186	102a	0.7191	4.64
85a	-6.2186	107a	1.1241	1.87
86a	-6.1132	105a	0.9268	1.07
87a	-5.9902	105a	0.9268	2.42
87a	-5.9902	108a	1.1898	1.12
88a	-5.8830	103a	0.8171	2.76
88a	-5.8830	108a	1.1898	6.91
89a	-5.8412	105a	0.9268	1.72
89a	-5.8412	106a	1.0832	5.53
89a	-5.8412	107a	1.1241	1.79

Warning: Σc²_i < 50 %

191 singlet∆E (eV): 6.31Osc. strength : 6.50E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-6.8517	98a	0.2391	1.03
85a	-6.2186	103a	0.8171	1.44
85a	-6.2186	104a	0.8741	1.03
85a	-6.2186	107a	1.1241	1.06
86a	-6.1132	105a	0.9268	3.04
86a	-6.1132	107a	1.1241	1.33
87a	-5.9902	103a	0.8171	1.6
87a	-5.9902	105a	0.9268	2.97
87a	-5.9902	106a	1.0832	1.92
88a	-5.8830	106a	1.0832	4.25

Warning: Σc²_i < 50 %

192 singlet∆E (eV): 6.31Osc. strength : 2.78E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-6.2186	102a	0.7191	1.43
87a	-5.9902	103a	0.8171	1.31
87a	-5.9902	105a	0.9268	9.37
87a	-5.9902	106a	1.0832	2.11
88a	-5.8830	106a	1.0832	2.26
88a	-5.8830	108a	1.1898	4.04
89a	-5.8412	108a	1.1898	2.61
89a	-5.8412	109a	1.2087	1.05
90a	-5.7887	109a	1.2087	3.08
90a	-5.7887	110a	1.2882	3.64

Warning: Σc²_i < 50 %

193 singlet∆E (eV): 6.32Osc. strength : 2.92E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-6.2186	102a	0.7191	3.22
87a	-5.9902	104a	0.8741	2.63
87a	-5.9902	105a	0.9268	11.32
87a	-5.9902	107a	1.1241	1.08
87a	-5.9902	109a	1.2087	1.8
88a	-5.8830	105a	0.9268	1.09
88a	-5.8830	107a	1.1241	4.73
89a	-5.8412	108a	1.1898	2
90a	-5.7887	104a	0.8741	1.18
90a	-5.7887	109a	1.2087	2.19

Warning: Σc²_i < 50 %

194 singlet∆E (eV): 6.32Osc. strength : 5.19E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-5.8830	103a	0.8171	1.43
88a	-5.8830	106a	1.0832	1.1
88a	-5.8830	107a	1.1241	3.95
88a	-5.8830	108a	1.1898	12.18
88a	-5.8830	110a	1.2882	2.06
89a	-5.8412	108a	1.1898	1.83
92a	-5.2548	114a	1.6688	1.61
93a	-4.7383	116a	1.8085	6.19
93a	-4.7383	117a	1.9590	3.37
93a	-4.7383	119a	2.2188	7.24

Warning: Σc²_i < 50 %

195 singlet∆E (eV): 6.33Osc. strength : 7.62E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-6.2186	102a	0.7191	4.77
87a	-5.9902	104a	0.8741	2.52
87a	-5.9902	105a	0.9268	14.07
87a	-5.9902	106a	1.0832	1.07
87a	-5.9902	107a	1.1241	3.14
87a	-5.9902	109a	1.2087	3.88
88a	-5.8830	105a	0.9268	2.62
88a	-5.8830	108a	1.1898	1.33
90a	-5.7887	104a	0.8741	1.37
90a	-5.7887	106a	1.0832	5.33

Warning: Σc²_i < 50 %

196 singlet∆E (eV): 6.34Osc. strength : 5.48E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-5.9902	105a	0.9268	2.68
87a	-5.9902	107a	1.1241	1.41
88a	-5.8830	105a	0.9268	1.27
88a	-5.8830	106a	1.0832	2.98
89a	-5.8412	106a	1.0832	1.8
89a	-5.8412	107a	1.1241	1.98
89a	-5.8412	108a	1.1898	1.33
89a	-5.8412	109a	1.2087	1.26
90a	-5.7887	104a	0.8741	1.79
90a	-5.7887	105a	0.9268	1.18

Warning: Σc²_i < 50 %

197 singlet∆E (eV): 6.34Osc. strength : 8.09E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-6.2186	104a	0.8741	2.86
85a	-6.2186	105a	0.9268	1.65
86a	-6.1132	105a	0.9268	10.76
87a	-5.9902	103a	0.8171	1.19
87a	-5.9902	105a	0.9268	3.68
88a	-5.8830	104a	0.8741	1.04
88a	-5.8830	105a	0.9268	1.67
88a	-5.8830	106a	1.0832	1.33
88a	-5.8830	108a	1.1898	2.25
89a	-5.8412	106a	1.0832	6.33

Warning: Σc²_i < 50 %

198 singlet∆E (eV): 6.35Osc. strength : 6.22E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-6.2186	105a	0.9268	1.08
86a	-6.1132	103a	0.8171	1.31
86a	-6.1132	104a	0.8741	3.04
87a	-5.9902	106a	1.0832	1.25
89a	-5.8412	106a	1.0832	3.19
89a	-5.8412	108a	1.1898	5.07
89a	-5.8412	110a	1.2882	2.05
90a	-5.7887	108a	1.1898	8.16
91a	-5.4709	112a	1.4472	2.22
92a	-5.2548	114a	1.6688	2.83

Warning: Σc²_i < 50 %

199 singlet∆E (eV): 6.36Osc. strength : 2.24E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-6.2186	102a	0.7191	1.37
86a	-6.1132	105a	0.9268	1.75
87a	-5.9902	103a	0.8171	1.31
87a	-5.9902	104a	0.8741	1.8
87a	-5.9902	107a	1.1241	1.6
88a	-5.8830	106a	1.0832	1.11
88a	-5.8830	107a	1.1241	3.43
88a	-5.8830	109a	1.2087	5.86
89a	-5.8412	109a	1.2087	2.01
89a	-5.8412	110a	1.2882	2.22

Warning: Σc²_i < 50 %

200 singlet∆E (eV): 6.37Osc. strength : 5.29E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-6.2186	105a	0.9268	1.4
86a	-6.1132	103a	0.8171	1.02
86a	-6.1132	104a	0.8741	1.33
86a	-6.1132	105a	0.9268	1.68
87a	-5.9902	101a	0.5172	1.06
87a	-5.9902	103a	0.8171	1.07
87a	-5.9902	104a	0.8741	1.84
87a	-5.9902	105a	0.9268	1.87
87a	-5.9902	106a	1.0832	3.72
88a	-5.8830	104a	0.8741	1.19

Warning: Σc²_i < 50 %

Final results


Total Energy	-1852.26664382	Eh
Final Single Point Energy	-1852.18840592
CPCM Dielectric	-0.86909343	Eh
Nuclear Repulsion	2398.47191697	Eh

Report data

This HTML file

Title:	/Principal_dataset/3b 3b-f-anion_dmso__TDDFT
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328880
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C15H10N6O2S2
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