/Principal_dataset/3k 3k-f-anion_

JOB |

Atomic coordinates [Å]

32
/Principal_dataset/3k 3k-f-anion__TDDFT
S	4.128066	-2.405887	-3.895546
S	-5.774291	0.671501	-0.326349
H	0.011671	-0.030636	4.526920
N	0.205997	-3.765296	-1.167805
N	-0.889337	1.567440	0.003781
O	1.614267	0.795686	-1.064118
O	-2.383018	-2.953936	-0.153492
C	-0.112304	-1.287731	0.228393
C	1.760106	0.115356	3.125906
C	1.769501	-0.230093	1.744901
C	0.505909	-0.155667	3.575384
C	0.519891	-0.684187	1.442913
O	-0.246549	-0.643980	2.571637
C	-1.517653	-0.759821	-0.032210
C	-2.596649	-1.699414	-0.147321
C	-1.859616	0.581585	-0.095956
N	-3.878096	-1.228695	-0.239202
N	-3.124422	1.023429	-0.216452
C	-4.086688	0.085517	-0.253589
N	1.952052	-2.984293	-2.450403
C	2.798241	-1.991849	-2.777907
C	1.027017	-2.695829	-1.520508
N	2.710080	-0.742974	-2.333561
C	0.886516	-1.452102	-0.914252
C	1.730562	-0.413231	-1.433310
H	0.244195	-4.461280	-1.896896
H	-0.749330	-3.519355	-0.869680
H	0.038104	1.310242	-0.373816
H	-1.254048	2.436025	-0.357467
H	-0.326120	-2.313404	0.560103
H	2.570105	0.535930	3.708193
H	2.557670	-0.100141	1.022618

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

MOLECULAR INFO


Multiplicity	1
Charge	-4

Bond distances

Atom1	Atom2	Distance
S1	C21	1.785771
S2	C19	1.787925
H3	C11	1.079502
N4	H26	1.008676
N4	C22	1.393640
N4	H27	1.030541
N5	C16	1.386831
N5	H29	1.008937
N5	H28	1.033865
O6	C25	1.269373
O7	C15	1.272596
C8	C14	1.523683
C8	H30	1.098979
C8	C12	1.496327
C8	C24	1.526531
C9	C10	1.423586
C9	H31	1.082608
C9	C11	1.359593
C10	C12	1.363423
C10	H32	1.076936
C11	O13	1.346161
C12	O13	1.364941
C14	C15	1.435381
C14	C16	1.385775
C15	N17	1.368256
C16	N18	1.345169
N17	C19	1.330741
N18	C19	1.344252
N20	C21	1.344708
N20	C22	1.342984
C21	N23	1.328497
C22	C24	1.390735
N23	C25	1.370634
C24	C25	1.435649

Total SCF energy

	Value	Units
Total Energy	-1849.22734042	Eh
Nuclear Repulsion	2276.74755086	Eh
Electronic Energy	-4125.97489129	Eh
One Electron Energy	-7148.30619501	Eh
Two Electron Energy	3022.33130372	Eh
Potential Energy	-3691.78304458	Eh
Kinetic Energy	1842.55570416	Eh
Virial Ratio	2.00362086

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-4

Dipole moment

	NUC	ELEC	TOTAL
x	4.97076	-4.69680	0.27396
y	0.88714	-1.43479	-0.54764
z	9.41221	-6.75220	2.66001
μ [Debye]			6.93804

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root	Spin	Total energy (au)	∆E (eV)	∆E (cm-1)	nm	osc. strength	Transition dipole moment
Root	Spin	Total energy (au)	∆E (eV)	∆E (cm-1)	nm	osc. strength	x	y	z	Total
GS	Singlet	-67.958816	0.00	0	0.0000
1	singlet	-67.947298	.31	2528	3955.897	2.33E-03	-2.06E-01	-1.63E-01	-4.84E-01	5.51E-01
2	singlet	-67.946496	.34	2704	3698.266	5.68E-04	1.30E-01	6.35E-02	2.19E-01	2.63E-01
3	singlet	-67.942467	.44	3588	2787.022	2.39E-01	-8.59E-01	-1.16	-4.45	4.68
4	singlet	-67.941453	.47	3811	2624.150	8.49E-02	1.05	1.36	2.09	2.70
5	singlet	-67.936239	.61	4955	2018.145	4.01E-01	-4.43	-6.34E-01	-2.55	5.16
6	singlet	-67.925536	.91	7304	1369.109	6.06E-03	2.56E-01	9.50E-02	4.45E-01	5.23E-01
7	singlet	-67.923156	.97	7826	1277.741	4.24E-03	-3.21E-01	2.04E-01	-1.83E-01	4.22E-01
8	singlet	-67.922829	.98	7898	1266.142	3.69E-03	5.45E-03	-2.75E-01	-2.79E-01	3.92E-01
9	singlet	-67.922495	.99	7972	1254.467	2.07E-04	5.34E-02	-4.19E-02	-6.28E-02	9.25E-02
10	singlet	-67.920543	1.04	8400	1190.504	4.37E-05	2.00E-02	1.72E-02	-3.19E-02	4.14E-02
11	singlet	-67.912066	1.27	10260	974.632	1.10E-02	-4.77E-01	-4.26E-02	-3.53E-01	5.95E-01
12	singlet	-67.909514	1.34	10821	924.174	1.06E-04	4.73E-02	-2.58E-02	-1.81E-02	5.69E-02
13	singlet	-67.907424	1.40	11279	886.590	4.98E-03	3.73E-01	-6.33E-02	4.39E-02	3.81E-01
14	singlet	-67.903740	1.50	12088	827.290	1.31E-03	1.31E-01	2.64E-02	1.33E-01	1.88E-01
15	singlet	-67.903137	1.52	12220	818.340	8.93E-03	-4.49E-01	9.68E-02	-1.70E-01	4.90E-01
16	singlet	-67.900728	1.58	12749	784.396	3.15E-03	2.62E-01	-2.51E-02	-1.08E-01	2.85E-01
17	singlet	-67.900474	1.59	12804	780.984	4.89E-03	-3.19E-01	2.59E-02	1.52E-01	3.54E-01
18	singlet	-67.897208	1.68	13521	739.582	3.32E-04	8.70E-02	-2.14E-02	7.53E-03	8.99E-02
19	singlet	-67.889527	1.89	15207	657.591	2.87E-03	1.13E-01	7.63E-02	2.08E-01	2.49E-01
20	singlet	-67.886919	1.96	15780	633.737	7.29E-05	-6.21E-03	-2.20E-02	-3.15E-02	3.89E-02
21	singlet	-67.885269	2.00	16142	619.520	1.77E-03	-6.69E-02	1.41E-01	-1.08E-01	1.90E-01
22	singlet	-67.885211	2.00	16154	619.033	7.93E-03	-2.15E-01	2.06E-01	-2.69E-01	4.02E-01
23	singlet	-67.882816	2.07	16680	599.527	5.72E-04	-2.62E-02	7.73E-02	-6.80E-02	1.06E-01
24	singlet	-67.881333	2.11	17005	588.055	1.27E-02	9.81E-02	4.85E-01	3.00E-02	4.96E-01
25	singlet	-67.881071	2.12	17063	586.067	6.35E-03	-2.36E-01	1.15E-01	-2.31E-01	3.50E-01
26	singlet	-67.880280	2.14	17236	580.171	4.57E-02	-1.65E-01	-1.40E-01	-9.09E-01	9.35E-01
27	singlet	-67.877962	2.20	17745	563.533	1.83E-03	-1.10E-01	1.12E-01	-9.53E-02	1.84E-01
28	singlet	-67.877877	2.20	17764	562.939	1.32E-03	-1.25E-01	7.28E-02	5.90E-02	1.56E-01
29	singlet	-67.877394	2.22	17870	559.607	2.39E-02	1.59E-01	6.36E-01	1.06E-01	6.64E-01
30	singlet	-67.876312	2.25	18107	552.267	1.60E-04	-1.63E-02	-4.92E-02	-1.53E-02	5.40E-02
31	singlet	-67.875759	2.26	18229	548.589	2.14E-02	-1.00E-02	-1.64E-01	6.00E-01	6.22E-01
32	singlet	-67.875037	2.28	18387	543.857	1.82E-02	1.28E-03	5.67E-01	6.87E-02	5.71E-01
33	singlet	-67.874122	2.30	18588	537.985	1.09E-02	4.03E-01	1.05E-02	1.77E-01	4.41E-01
34	singlet	-67.872105	2.36	19031	525.467	3.08E-05	-1.62E-02	3.17E-03	-1.61E-02	2.30E-02
35	singlet	-67.871124	2.39	19246	519.589	3.41E-04	8.92E-03	-3.76E-02	-6.59E-02	7.64E-02
36	singlet	-67.870207	2.41	19447	514.213	7.99E-03	-5.80E-02	-3.61E-01	-3.57E-02	3.67E-01
37	singlet	-67.869910	2.42	19513	512.495	2.26E-03	1.03E-01	3.30E-02	-1.62E-01	1.95E-01
38	singlet	-67.867785	2.48	19979	500.534	3.33E-02	1.79E-01	6.85E-01	2.18E-01	7.41E-01
39	singlet	-67.867196	2.49	20108	497.313	2.00E-03	7.17E-03	1.80E-01	-9.23E-03	1.81E-01
40	singlet	-67.863295	2.60	20964	477.007	4.85E-05	2.08E-02	-1.76E-02	4.19E-03	2.75E-02
41	singlet	-67.863230	2.60	20979	476.679	1.26E-03	-5.05E-02	1.26E-01	3.50E-02	1.41E-01
42	singlet	-67.861044	2.66	21458	466.021	1.62E-03	1.42E-01	-6.73E-02	1.37E-02	1.58E-01
43	singlet	-67.858939	2.72	21920	456.199	1.03E-02	9.58E-02	2.11E-01	-3.17E-01	3.93E-01
44	singlet	-67.857883	2.75	22152	451.427	1.18E-03	1.15E-01	5.79E-02	-2.87E-02	1.32E-01
45	singlet	-67.857730	2.75	22186	450.744	6.39E-04	8.11E-02	-2.56E-02	-4.73E-02	9.74E-02
46	singlet	-67.857698	2.75	22193	450.604	7.07E-03	2.74E-01	-7.79E-02	-1.53E-01	3.23E-01
47	singlet	-67.856915	2.77	22365	447.140	6.69E-04	-8.62E-02	4.20E-02	-2.52E-02	9.92E-02
48	singlet	-67.856431	2.79	22471	445.027	2.08E-03	-8.29E-03	8.94E-02	-1.49E-01	1.74E-01
49	singlet	-67.855431	2.81	22690	440.722	1.20E-03	-6.64E-02	-8.75E-02	-7.34E-02	1.32E-01
50	singlet	-67.854125	2.85	22977	435.225	1.75E-02	-2.95E-01	-2.31E-01	-3.32E-01	5.01E-01
51	singlet	-67.852337	2.90	23369	427.917	3.43E-04	-2.55E-02	1.16E-02	6.36E-02	6.95E-02
52	singlet	-67.851665	2.92	23517	425.231	2.27E-03	4.02E-02	-1.16E-01	1.29E-01	1.78E-01
53	singlet	-67.850157	2.96	23848	419.329	7.94E-04	8.80E-02	-5.02E-02	2.60E-02	1.04E-01
54	singlet	-67.850064	2.96	23868	418.972	2.16E-02	-3.43E-01	2.75E-01	-3.24E-01	5.46E-01
55	singlet	-67.849951	2.96	23893	418.536	1.91E-03	-5.31E-02	5.97E-02	-1.41E-01	1.62E-01
56	singlet	-67.849622	2.97	23965	417.276	2.15E-03	7.49E-02	-4.25E-02	1.48E-01	1.71E-01
57	singlet	-67.849395	2.98	24015	416.411	4.94E-05	-2.06E-03	8.61E-03	2.44E-02	2.60E-02
58	singlet	-67.847374	3.03	24458	408.860	2.00E-04	7.91E-03	-4.80E-02	-1.82E-02	5.19E-02
59	singlet	-67.846382	3.06	24676	405.250	1.27E-02	-3.62E-01	1.67E-01	-1.01E-01	4.12E-01
60	singlet	-67.846103	3.07	24737	404.249	4.37E-03	2.19E-02	-2.14E-01	-1.08E-01	2.41E-01
61	singlet	-67.843439	3.14	25322	394.915	1.79E-02	-1.04E-01	-4.39E-01	1.70E-01	4.82E-01
62	singlet	-67.841953	3.18	25648	389.892	1.10E-02	2.13E-01	-2.81E-01	1.27E-01	3.75E-01
63	singlet	-67.841060	3.20	25844	386.935	1.63E-03	3.65E-02	1.14E-01	8.07E-02	1.44E-01
64	singlet	-67.840203	3.23	26032	384.140	5.98E-03	3.14E-02	-4.83E-02	2.68E-01	2.75E-01
65	singlet	-67.839242	3.25	26243	381.052	5.92E-03	-5.82E-02	-2.30E-01	-1.32E-01	2.72E-01
66	singlet	-67.838904	3.26	26318	379.978	5.92E-03	9.13E-02	1.80E-01	1.81E-01	2.72E-01
67	singlet	-67.838486	3.27	26409	378.657	4.19E-04	5.44E-02	2.82E-02	3.84E-02	7.23E-02
68	singlet	-67.838285	3.28	26453	378.026	5.92E-03	-2.28E-01	-1.00E-01	-1.06E-01	2.71E-01
69	singlet	-67.838044	3.29	26506	377.273	3.03E-03	7.76E-03	-1.71E-01	-9.02E-02	1.94E-01
70	singlet	-67.837489	3.30	26628	375.546	3.07E-04	4.82E-02	3.79E-02	-6.47E-03	6.17E-02
71	singlet	-67.837222	3.31	26687	374.724	2.35E-03	1.29E-01	8.40E-02	7.21E-02	1.70E-01
72	singlet	-67.835800	3.35	26999	370.391	2.31E-02	2.72E-01	4.47E-01	-8.46E-02	5.31E-01
73	singlet	-67.835486	3.36	27068	369.448	4.08E-04	3.53E-02	-4.80E-02	-3.76E-02	7.04E-02
74	singlet	-67.835079	3.37	27157	368.232	4.58E-03	3.93E-02	-1.76E-01	-1.50E-01	2.35E-01
75	singlet	-67.834254	3.39	27338	365.793	2.47E-03	1.71E-01	-2.25E-02	4.44E-03	1.72E-01
76	singlet	-67.834030	3.40	27387	365.138	5.81E-04	-4.92E-02	1.99E-02	-6.45E-02	8.36E-02
77	singlet	-67.833124	3.42	27586	362.505	1.36E-03	3.91E-02	3.71E-02	-1.15E-01	1.27E-01
78	singlet	-67.832838	3.43	27649	361.682	4.39E-03	-2.24E-01	-4.47E-02	-9.23E-03	2.28E-01
79	singlet	-67.832458	3.44	27732	360.594	4.42E-03	1.87E-01	-7.90E-02	1.05E-01	2.29E-01
80	singlet	-67.832017	3.45	27829	359.340	5.69E-04	4.58E-02	-3.95E-03	-6.79E-02	8.20E-02
81	singlet	-67.831884	3.45	27858	358.965	2.41E-03	-1.09E-01	7.57E-03	1.27E-01	1.68E-01
82	singlet	-67.831584	3.46	27924	358.118	1.97E-03	-9.60E-02	1.16E-01	2.06E-02	1.52E-01
83	singlet	-67.831326	3.47	27981	357.393	2.04E-03	-1.49E-01	3.00E-02	-2.58E-02	1.55E-01
84	singlet	-67.831047	3.48	28042	356.612	2.39E-03	8.15E-02	-1.38E-01	-4.65E-02	1.67E-01
85	singlet	-67.830827	3.48	28090	356.000	8.63E-04	-3.61E-02	9.22E-02	-1.72E-02	1.00E-01
86	singlet	-67.830249	3.50	28217	354.399	5.64E-04	7.22E-02	-2.33E-02	-2.85E-02	8.11E-02
87	singlet	-67.830094	3.50	28251	353.972	1.17E-02	-2.24E-01	1.25E-01	2.65E-01	3.69E-01
88	singlet	-67.829327	3.52	28419	351.876	6.52E-03	2.53E-01	-1.00E-01	3.35E-02	2.75E-01
89	singlet	-67.828993	3.53	28493	350.970	5.90E-03	-2.36E-01	-7.84E-02	-7.96E-02	2.61E-01
90	singlet	-67.828684	3.54	28560	350.138	3.33E-03	-5.35E-02	1.12E-01	1.51E-01	1.95E-01
91	singlet	-67.828275	3.55	28650	349.039	5.85E-03	-5.30E-03	2.45E-01	-8.31E-02	2.59E-01
92	singlet	-67.827295	3.58	28865	346.438	4.48E-03	-2.02E-02	-2.24E-01	1.35E-02	2.26E-01
93	singlet	-67.826300	3.61	29084	343.839	6.79E-04	-8.72E-02	6.79E-03	5.17E-03	8.76E-02
94	singlet	-67.825750	3.62	29205	342.416	8.86E-04	-8.44E-02	1.87E-02	-5.00E-02	9.99E-02
95	singlet	-67.825493	3.63	29261	341.757	4.48E-04	-1.77E-02	6.56E-02	2.04E-02	7.10E-02
96	singlet	-67.824743	3.65	29426	339.844	4.16E-03	1.26E-02	2.15E-01	1.04E-02	2.15E-01
97	singlet	-67.824405	3.66	29500	338.991	2.06E-03	-8.21E-02	-4.09E-02	-1.21E-01	1.51E-01
98	singlet	-67.824193	3.66	29546	338.457	7.65E-04	-2.76E-02	-1.66E-02	8.65E-02	9.23E-02
99	singlet	-67.823799	3.67	29633	337.468	3.65E-03	-1.47E-01	4.64E-02	1.28E-01	2.01E-01
100	singlet	-67.823014	3.70	29805	335.517	2.47E-03	9.77E-02	1.32E-01	-1.75E-02	1.65E-01
101	singlet	-67.822834	3.70	29844	335.075	7.11E-04	7.72E-02	4.19E-02	1.10E-02	8.86E-02
102	singlet	-67.822598	3.71	29896	334.492	6.97E-03	-2.40E-01	-7.38E-02	-1.15E-01	2.77E-01
103	singlet	-67.821925	3.72	30044	332.848	1.22E-03	-2.78E-02	-1.04E-01	-4.10E-02	1.15E-01
104	singlet	-67.821606	3.73	30114	332.075	1.34E-03	2.04E-02	1.17E-01	-2.22E-02	1.21E-01
105	singlet	-67.821497	3.74	30138	331.812	1.83E-02	-2.22E-01	8.62E-02	3.78E-01	4.47E-01
106	singlet	-67.820457	3.76	30366	329.317	2.28E-02	-4.81E-01	-1.66E-02	1.24E-01	4.97E-01
107	singlet	-67.820123	3.77	30439	328.525	2.92E-03	8.74E-02	-9.47E-02	1.22E-01	1.77E-01
108	singlet	-67.819955	3.78	30476	328.128	1.56E-02	-3.58E-01	1.40E-01	1.43E-01	4.11E-01
109	singlet	-67.819022	3.80	30681	325.937	3.30E-03	2.46E-02	7.00E-02	1.73E-01	1.88E-01
110	singlet	-67.818880	3.81	30712	325.606	1.48E-03	-7.72E-03	-1.24E-01	-1.45E-02	1.25E-01
111	singlet	-67.818761	3.81	30738	325.330	3.19E-03	-1.79E-01	-2.63E-02	3.65E-02	1.85E-01
112	singlet	-67.818543	3.82	30786	324.823	1.95E-03	3.93E-03	3.91E-03	1.44E-01	1.44E-01
113	singlet	-67.817979	3.83	30910	323.522	3.03E-03	-9.23E-02	1.38E-01	6.86E-02	1.79E-01
114	singlet	-67.817807	3.84	30948	323.129	6.61E-03	-2.03E-01	1.59E-01	-5.68E-02	2.65E-01
115	singlet	-67.817276	3.85	31064	321.916	4.14E-03	-9.71E-02	9.87E-02	-1.57E-01	2.09E-01
116	singlet	-67.817226	3.85	31075	321.802	1.27E-02	3.62E-01	-1.36E-02	-6.15E-02	3.67E-01
117	singlet	-67.816856	3.86	31157	320.963	2.00E-02	-4.28E-01	6.65E-02	1.53E-01	4.60E-01
118	singlet	-67.816140	3.88	31314	319.354	1.11E-03	-1.06E-01	-1.75E-02	1.18E-02	1.08E-01
119	singlet	-67.816041	3.89	31335	319.132	2.47E-02	4.22E-01	-2.02E-01	1.99E-01	5.09E-01
120	singlet	-67.815856	3.89	31376	318.720	6.00E-05	2.11E-02	-1.14E-02	-7.23E-03	2.50E-02
121	singlet	-67.815276	3.91	31503	317.432	2.59E-03	-1.37E-01	6.25E-03	9.01E-02	1.64E-01
122	singlet	-67.815132	3.91	31535	317.113	2.61E-02	-1.57E-01	3.54E-02	4.97E-01	5.22E-01
123	singlet	-67.814073	3.94	31767	314.793	6.76E-05	2.13E-02	2.39E-03	-1.55E-02	2.64E-02
124	singlet	-67.813912	3.94	31803	314.442	2.90E-02	3.57E-01	-9.27E-03	-4.15E-01	5.48E-01
125	singlet	-67.813640	3.95	31862	313.854	8.49E-03	-1.76E-01	2.27E-01	7.02E-02	2.96E-01
126	singlet	-67.813253	3.96	31947	313.019	1.74E-02	3.24E-01	-6.49E-02	-2.65E-01	4.24E-01
127	singlet	-67.813130	3.96	31974	312.755	3.05E-02	4.65E-01	-1.24E-01	2.87E-01	5.60E-01
128	singlet	-67.812965	3.97	32010	312.402	4.52E-03	6.32E-02	-1.35E-01	-1.55E-01	2.15E-01
129	singlet	-67.812577	3.98	32096	311.572	2.37E-02	3.97E-01	-9.84E-02	-2.75E-01	4.93E-01
130	singlet	-67.812123	3.99	32195	310.608	5.25E-03	-3.81E-02	7.18E-02	2.17E-01	2.31E-01
131	singlet	-67.812056	3.99	32210	310.466	1.09E-02	1.57E-01	-5.14E-02	-2.90E-01	3.34E-01
132	singlet	-67.811820	4.00	32262	309.969	7.47E-03	-8.18E-02	1.99E-01	1.72E-01	2.76E-01
133	singlet	-67.811761	4.00	32275	309.843	1.14E-02	-1.54E-01	2.12E-01	2.19E-01	3.41E-01
134	singlet	-67.811280	4.01	32380	308.832	7.69E-03	-2.29E-01	1.60E-01	-6.79E-03	2.79E-01
135	singlet	-67.811005	4.02	32441	308.258	2.02E-02	4.40E-01	-6.41E-02	-8.42E-02	4.52E-01
136	singlet	-67.810791	4.03	32488	307.813	6.40E-03	1.07E-01	1.99E-01	1.16E-01	2.54E-01
137	singlet	-67.810416	4.04	32570	307.034	1.52E-02	-3.22E-01	-4.42E-02	2.19E-01	3.92E-01
138	singlet	-67.810063	4.05	32647	306.306	1.16E-02	3.37E-01	-5.91E-02	1.44E-02	3.42E-01
139	singlet	-67.809927	4.05	32677	306.026	2.06E-02	4.35E-01	-4.84E-02	-1.28E-01	4.56E-01
140	singlet	-67.809822	4.05	32700	305.810	1.58E-02	3.90E-01	-2.30E-02	-8.23E-02	3.99E-01
141	singlet	-67.808649	4.09	32958	303.422	7.29E-03	-2.62E-01	8.38E-03	-6.13E-02	2.69E-01
142	singlet	-67.808078	4.10	33083	302.273	2.27E-02	3.85E-01	-1.56E-01	-2.29E-01	4.75E-01
143	singlet	-67.807573	4.12	33194	301.264	1.23E-02	9.63E-03	3.05E-01	-1.70E-01	3.49E-01
144	singlet	-67.807454	4.12	33220	301.027	4.12E-03	2.01E-01	-2.56E-03	-1.28E-02	2.02E-01
145	singlet	-67.807296	4.12	33255	300.713	8.48E-03	1.57E-01	-9.82E-02	-2.22E-01	2.89E-01
146	singlet	-67.806573	4.14	33413	299.285	3.98E-02	-4.49E-01	1.27E-01	4.18E-01	6.26E-01
147	singlet	-67.806230	4.15	33489	298.612	1.90E-02	-3.55E-01	1.85E-01	1.63E-01	4.33E-01
148	singlet	-67.805846	4.16	33573	297.863	6.57E-03	2.53E-01	-1.33E-02	-5.80E-04	2.53E-01
149	singlet	-67.805647	4.17	33617	297.475	2.18E-02	-3.78E-01	-2.00E-02	2.65E-01	4.62E-01
150	singlet	-67.805557	4.17	33636	297.301	8.91E-03	2.51E-01	3.38E-02	-1.51E-01	2.95E-01
151	singlet	-67.803709	4.22	34042	293.758	1.42E-02	1.83E-01	-1.24E-01	-2.97E-01	3.71E-01
152	singlet	-67.803441	4.23	34101	293.252	9.96E-03	-2.09E-01	2.28E-01	7.38E-03	3.10E-01
153	singlet	-67.802970	4.24	34204	292.365	6.74E-04	2.72E-02	3.74E-02	-6.59E-02	8.05E-02
154	singlet	-67.802718	4.25	34259	291.893	7.60E-03	-2.68E-01	2.43E-02	1.93E-02	2.70E-01
155	singlet	-67.802523	4.25	34302	291.530	2.24E-04	3.16E-02	2.76E-02	1.97E-02	4.63E-02
156	singlet	-67.802387	4.26	34332	291.277	1.68E-02	-2.05E-01	-1.50E-01	3.11E-01	4.01E-01
157	singlet	-67.802112	4.26	34392	290.764	1.29E-02	1.79E-01	-7.90E-02	-2.91E-01	3.51E-01
158	singlet	-67.801689	4.28	34485	289.982	1.32E-03	-8.55E-02	-7.30E-02	4.00E-05	1.12E-01
159	singlet	-67.801179	4.29	34597	289.045	9.28E-02	8.08E-01	-4.55E-01	-1.47E-01	9.39E-01
160	singlet	-67.800974	4.30	34642	288.668	9.48E-02	-8.65E-01	3.26E-01	2.14E-01	9.49E-01
161	singlet	-67.800554	4.31	34734	287.902	3.64E-03	-8.17E-02	-1.65E-01	-2.09E-02	1.85E-01
162	singlet	-67.800211	4.32	34810	287.280	1.44E-02	-3.63E-01	-2.44E-02	6.11E-02	3.69E-01
163	singlet	-67.799762	4.33	34908	286.470	2.05E-02	1.82E-02	-3.18E-01	-3.02E-01	4.39E-01
164	singlet	-67.799361	4.34	34996	285.748	1.05E-02	3.16E-02	-1.82E-01	2.55E-01	3.15E-01
165	singlet	-67.799234	4.34	35024	285.522	1.36E-03	1.77E-02	1.11E-01	9.40E-03	1.13E-01
166	singlet	-67.799115	4.35	35050	285.309	1.25E-02	3.35E-01	-6.43E-02	3.75E-02	3.43E-01
167	singlet	-67.799057	4.35	35063	285.204	5.03E-03	-2.01E-01	3.11E-02	7.48E-02	2.17E-01
168	singlet	-67.798775	4.35	35125	284.702	1.48E-02	-2.95E-01	6.20E-02	-2.19E-01	3.73E-01
169	singlet	-67.798222	4.37	35246	283.722	4.18E-03	-1.41E-01	-1.18E-01	-7.19E-02	1.97E-01
170	singlet	-67.797803	4.38	35338	282.983	1.90E-02	1.66E-01	-3.01E-01	-2.41E-01	4.20E-01
171	singlet	-67.797423	4.39	35421	282.318	7.64E-04	3.15E-02	1.61E-03	7.81E-02	8.42E-02
172	singlet	-67.797212	4.40	35468	281.948	2.58E-02	-4.32E-01	2.21E-01	-6.19E-02	4.89E-01
173	singlet	-67.796722	4.41	35575	281.097	3.37E-02	3.68E-01	-1.55E-01	-3.90E-01	5.59E-01
174	singlet	-67.796450	4.42	35635	280.625	1.35E-02	3.04E-01	1.58E-01	-8.60E-02	3.53E-01
175	singlet	-67.796213	4.42	35687	280.216	8.93E-03	-2.64E-01	-1.41E-02	-1.11E-01	2.87E-01
176	singlet	-67.795899	4.43	35756	279.676	3.72E-03	1.76E-01	5.65E-02	-4.89E-03	1.85E-01
177	singlet	-67.795075	4.46	35937	278.269	2.44E-02	1.68E-01	-1.54E-01	-4.14E-01	4.73E-01
178	singlet	-67.794576	4.47	36046	277.424	4.26E-03	-1.59E-02	-1.53E-01	1.22E-01	1.97E-01
179	singlet	-67.794199	4.48	36129	276.788	2.73E-05	-1.28E-02	4.49E-03	-8.08E-03	1.58E-02
180	singlet	-67.793969	4.49	36180	276.402	1.05E-02	2.70E-01	-2.06E-02	1.49E-01	3.09E-01
181	singlet	-67.793552	4.50	36271	275.704	2.76E-02	-4.03E-01	1.26E-01	2.69E-01	5.01E-01
182	singlet	-67.793310	4.50	36324	275.301	3.30E-02	-2.62E-01	-2.27E-01	-4.23E-01	5.47E-01
183	singlet	-67.793197	4.51	36349	275.113	1.09E-02	-7.15E-02	-9.04E-02	-2.93E-01	3.15E-01
184	singlet	-67.792974	4.51	36398	274.743	6.19E-03	3.28E-02	2.22E-01	7.37E-02	2.36E-01
185	singlet	-67.792788	4.52	36439	274.436	6.23E-03	-3.26E-02	2.10E-01	1.05E-01	2.37E-01
186	singlet	-67.792559	4.52	36489	274.058	2.29E-04	-2.32E-02	3.89E-02	-3.98E-03	4.54E-02
187	singlet	-67.792157	4.53	36577	273.397	9.60E-03	2.84E-01	7.36E-02	-1.21E-02	2.94E-01
188	singlet	-67.791893	4.54	36635	272.964	1.12E-02	-2.01E-01	2.36E-01	-6.36E-02	3.17E-01
189	singlet	-67.791845	4.54	36646	272.886	1.86E-02	-3.87E-01	8.28E-02	1.04E-01	4.09E-01
190	singlet	-67.791624	4.55	36694	272.525	4.49E-02	5.73E-01	-2.52E-01	-1.02E-01	6.35E-01
191	singlet	-67.791210	4.56	36785	271.852	9.80E-03	1.01E-01	-1.45E-01	-2.37E-01	2.96E-01
192	singlet	-67.790347	4.58	36974	270.460	1.01E-02	2.82E-01	7.51E-02	6.87E-02	2.99E-01
193	singlet	-67.790000	4.59	37051	269.903	3.57E-02	2.43E-01	-3.93E-01	-3.22E-01	5.63E-01
194	singlet	-67.789708	4.60	37115	269.438	2.06E-02	-4.27E-01	1.35E-02	6.77E-03	4.27E-01
195	singlet	-67.789560	4.61	37147	269.202	1.96E-03	1.94E-02	1.06E-02	1.30E-01	1.31E-01
196	singlet	-67.789337	4.61	37196	268.847	2.45E-02	2.48E-01	1.97E-01	-3.41E-01	4.66E-01
197	singlet	-67.789159	4.62	37235	268.566	4.46E-03	-1.11E-01	-4.84E-02	1.57E-01	1.98E-01
198	singlet	-67.789095	4.62	37249	268.464	9.39E-03	-1.83E-01	1.69E-01	-1.43E-01	2.88E-01
199	singlet	-67.788789	4.63	37317	267.980	1.99E-02	1.76E-01	-2.48E-01	-2.86E-01	4.19E-01
200	singlet	-67.788733	4.63	37329	267.893	1.59E-02	-1.76E-01	2.34E-01	-2.32E-01	3.75E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 0.31Osc. strength : 2.33E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	5.7859	94a	6.5049	83.08
92a	5.7955	94a	6.5049	15.19
93a	6.1116	94a	6.5049	1.29

2 singlet∆E (eV): 0.34Osc. strength : 5.68E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	5.7651	94a	6.5049	96.61
92a	5.7955	94a	6.5049	2.62

3 singlet∆E (eV): 0.44Osc. strength : 2.39E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	5.7859	94a	6.5049	3.7
92a	5.7955	94a	6.5049	4.93
93a	6.1116	94a	6.5049	48.86
93a	6.1116	95a	7.1447	40.85

4 singlet∆E (eV): 0.47Osc. strength : 8.49E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	5.7859	94a	6.5049	7.24
92a	5.7955	94a	6.5049	28.2
93a	6.1116	94a	6.5049	14.76
93a	6.1116	95a	7.1447	47.48

5 singlet∆E (eV): 0.61Osc. strength : 4.01E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	5.7651	94a	6.5049	2.06
91a	5.7859	94a	6.5049	5.31
92a	5.7955	94a	6.5049	47.42
93a	6.1116	94a	6.5049	32.05
93a	6.1116	95a	7.1447	10.4

6 singlet∆E (eV): 0.91Osc. strength : 6.06E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	5.1527	94a	6.5049	39.49
89a	5.2510	94a	6.5049	57.86

7 singlet∆E (eV): 0.97Osc. strength : 4.24E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	5.1527	94a	6.5049	46.12
89a	5.2510	94a	6.5049	22.93
91a	5.7859	95a	7.1447	4.42
92a	5.7955	95a	7.1447	23.93

8 singlet∆E (eV): 0.98Osc. strength : 3.69E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	5.1527	94a	6.5049	12.31
89a	5.2510	94a	6.5049	15.03
90a	5.7651	95a	7.1447	2.61
91a	5.7859	95a	7.1447	12.39
92a	5.7955	95a	7.1447	55.59

9 singlet∆E (eV): 0.99Osc. strength : 2.07E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	5.7651	95a	7.1447	91.01
91a	5.7859	95a	7.1447	3.03
92a	5.7955	95a	7.1447	3.98

10 singlet∆E (eV): 1.04Osc. strength : 4.37E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	5.7651	95a	7.1447	5.77
91a	5.7859	95a	7.1447	79.6
92a	5.7955	95a	7.1447	14.34

11 singlet∆E (eV): 1.27Osc. strength : 1.10E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	4.6990	94a	6.5049	7.71
87a	4.7801	94a	6.5049	90.39

12 singlet∆E (eV): 1.34Osc. strength : 1.06E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	4.5082	94a	6.5049	2.13
85a	4.6593	94a	6.5049	1.25
86a	4.6990	94a	6.5049	85.9
87a	4.7801	94a	6.5049	7.59
89a	5.2510	94a	6.5049	1.03

13 singlet∆E (eV): 1.40Osc. strength : 4.98E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	4.6593	94a	6.5049	96.94

14 singlet∆E (eV): 1.50Osc. strength : 1.31E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	5.1527	95a	7.1447	3.63
89a	5.2510	95a	7.1447	95.27

15 singlet∆E (eV): 1.52Osc. strength : 8.93E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	4.5082	94a	6.5049	46.67
84a	4.5182	94a	6.5049	49.62
86a	4.6990	94a	6.5049	2.31

16 singlet∆E (eV): 1.58Osc. strength : 3.15E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	4.5082	94a	6.5049	17.34
84a	4.5182	94a	6.5049	13.7
88a	5.1527	95a	7.1447	64.13
89a	5.2510	95a	7.1447	3.54

17 singlet∆E (eV): 1.59Osc. strength : 4.89E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	4.3447	94a	6.5049	1.12
83a	4.5082	94a	6.5049	31.28
84a	4.5182	94a	6.5049	35.08
88a	5.1527	95a	7.1447	30.77

18 singlet∆E (eV): 1.68Osc. strength : 3.32E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	4.3447	94a	6.5049	97.2

19 singlet∆E (eV): 1.89Osc. strength : 2.87E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	5.7955	96a	8.5248	4.09
93a	6.1116	96a	8.5248	93.3

20 singlet∆E (eV): 1.96Osc. strength : 7.29E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	4.6990	95a	7.1447	13.08
87a	4.7801	95a	7.1447	86.03

21 singlet∆E (eV): 2.00Osc. strength : 1.77E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	4.5182	95a	7.1447	1.15
85a	4.6593	95a	7.1447	8.01
86a	4.6990	95a	7.1447	70.81
87a	4.7801	95a	7.1447	10.68
93a	6.1116	97a	8.6875	6.77

22 singlet∆E (eV): 2.00Osc. strength : 7.93E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	4.6990	95a	7.1447	6.24
92a	5.7955	97a	8.6875	2.13
93a	6.1116	97a	8.6875	86.13
93a	6.1116	98a	8.8747	1.1

23 singlet∆E (eV): 2.07Osc. strength : 5.72E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	4.5082	95a	7.1447	2.41
84a	4.5182	95a	7.1447	1.03
85a	4.6593	95a	7.1447	88.56
86a	4.6990	95a	7.1447	5.47

24 singlet∆E (eV): 2.11Osc. strength : 1.27E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	5.7651	96a	8.5248	1.71
91a	5.7859	96a	8.5248	60.03
91a	5.7859	98a	8.8747	3.61
91a	5.7859	99a	9.0395	4.8
91a	5.7859	100a	9.0741	5.99
92a	5.7955	96a	8.5248	16.08
92a	5.7955	98a	8.8747	1.06
92a	5.7955	99a	9.0395	1.51
92a	5.7955	100a	9.0741	2.18

25 singlet∆E (eV): 2.12Osc. strength : 6.35E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
80a	3.3692	94a	6.5049	1.06
81a	3.7702	94a	6.5049	94.88

26 singlet∆E (eV): 2.14Osc. strength : 4.57E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	5.7859	96a	8.5248	1.7
92a	5.7955	96a	8.5248	1.55
92a	5.7955	97a	8.6875	3.65
92a	5.7955	98a	8.8747	2.56
92a	5.7955	100a	9.0741	2.27
93a	6.1116	96a	8.5248	1.25
93a	6.1116	98a	8.8747	80.33
93a	6.1116	99a	9.0395	1.62

27 singlet∆E (eV): 2.20Osc. strength : 1.83E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	4.5082	95a	7.1447	37.47
84a	4.5182	95a	7.1447	28.33
85a	4.6593	95a	7.1447	1.53
86a	4.6990	95a	7.1447	1.87
91a	5.7859	96a	8.5248	4.54
92a	5.7955	96a	8.5248	15.66
93a	6.1116	96a	8.5248	1.11
93a	6.1116	98a	8.8747	1.67
93a	6.1116	99a	9.0395	2.85
93a	6.1116	100a	9.0741	1.05

28 singlet∆E (eV): 2.20Osc. strength : 1.32E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	4.5082	95a	7.1447	15.97
84a	4.5182	95a	7.1447	11.34
90a	5.7651	96a	8.5248	1.19
91a	5.7859	96a	8.5248	10.6
92a	5.7955	96a	8.5248	37.99
92a	5.7955	100a	9.0741	1.18
93a	6.1116	96a	8.5248	2.55
93a	6.1116	98a	8.8747	6.3
93a	6.1116	99a	9.0395	5.74
93a	6.1116	100a	9.0741	2.36

29 singlet∆E (eV): 2.22Osc. strength : 2.39E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	5.7651	97a	8.6875	38.25
90a	5.7651	98a	8.8747	1.3
90a	5.7651	99a	9.0395	26.72
90a	5.7651	100a	9.0741	16.44
91a	5.7859	97a	8.6875	2.75
91a	5.7859	99a	9.0395	2.52
91a	5.7859	100a	9.0741	1.18
92a	5.7955	96a	8.5248	1.04
92a	5.7955	99a	9.0395	1.94
93a	6.1116	99a	9.0395	1.51

30 singlet∆E (eV): 2.24Osc. strength : 1.60E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	4.5082	95a	7.1447	41.92
84a	4.5182	95a	7.1447	56.34

31 singlet∆E (eV): 2.26Osc. strength : 2.14E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	5.2510	99a	9.0395	1.28
89a	5.2510	100a	9.0741	1.18
90a	5.7651	97a	8.6875	4.92
90a	5.7651	99a	9.0395	3.14
90a	5.7651	100a	9.0741	1.77
92a	5.7955	96a	8.5248	1.06
92a	5.7955	97a	8.6875	3.22
92a	5.7955	99a	9.0395	10.59
92a	5.7955	100a	9.0741	4.2
93a	6.1116	97a	8.6875	2.35

Warning: Σc²_i < 50 %

32 singlet∆E (eV): 2.28Osc. strength : 1.82E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	5.7859	96a	8.5248	7.02
91a	5.7859	97a	8.6875	1.86
91a	5.7859	98a	8.8747	10.86
91a	5.7859	99a	9.0395	7.47
91a	5.7859	100a	9.0741	11.04
91a	5.7859	101a	9.1922	1.16
92a	5.7955	96a	8.5248	15.49
92a	5.7955	98a	8.8747	7.28
92a	5.7955	99a	9.0395	8.12
92a	5.7955	100a	9.0741	10.96

33 singlet∆E (eV): 2.30Osc. strength : 1.09E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	5.7859	96a	8.5248	9.98
91a	5.7859	97a	8.6875	1.55
91a	5.7859	98a	8.8747	10.56
91a	5.7859	99a	9.0395	9.87
91a	5.7859	100a	9.0741	12.77
91a	5.7859	101a	9.1922	1.1
92a	5.7955	96a	8.5248	4.95
92a	5.7955	99a	9.0395	2.17
92a	5.7955	100a	9.0741	1.74
93a	6.1116	99a	9.0395	12.87

34 singlet∆E (eV): 2.36Osc. strength : 3.08E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	5.7651	96a	8.5248	92.94
90a	5.7651	97a	8.6875	1.5
91a	5.7859	96a	8.5248	3.6

35 singlet∆E (eV): 2.39Osc. strength : 3.41E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	4.3447	95a	7.1447	98.55

36 singlet∆E (eV): 2.41Osc. strength : 7.99E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	5.7651	96a	8.5248	1.32
90a	5.7651	97a	8.6875	19.63
90a	5.7651	99a	9.0395	15.93
90a	5.7651	100a	9.0741	9.85
91a	5.7859	97a	8.6875	12.25
91a	5.7859	99a	9.0395	1.05
91a	5.7859	100a	9.0741	1.28
92a	5.7955	97a	8.6875	30.67

37 singlet∆E (eV): 2.42Osc. strength : 2.26E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	5.7651	97a	8.6875	27.45
90a	5.7651	99a	9.0395	10.73
90a	5.7651	100a	9.0741	7.36
91a	5.7859	97a	8.6875	1.96
92a	5.7955	97a	8.6875	40.36
93a	6.1116	97a	8.6875	1.26
93a	6.1116	98a	8.8747	1.33
93a	6.1116	99a	9.0395	2.7
93a	6.1116	100a	9.0741	1.22
93a	6.1116	101a	9.1922	1.74

38 singlet∆E (eV): 2.48Osc. strength : 3.33E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	5.7955	97a	8.6875	2.1
92a	5.7955	98a	8.8747	1.76
93a	6.1116	99a	9.0395	2.22
93a	6.1116	100a	9.0741	3.98
93a	6.1116	101a	9.1922	86.84

39 singlet∆E (eV): 2.49Osc. strength : 2.00E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	5.7651	97a	8.6875	3.67
91a	5.7859	97a	8.6875	68.06
91a	5.7859	98a	8.8747	1.78
91a	5.7859	99a	9.0395	2.53
91a	5.7859	100a	9.0741	6.81
92a	5.7955	97a	8.6875	12.68
92a	5.7955	100a	9.0741	1.3

40 singlet∆E (eV): 2.60Osc. strength : 4.85E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	5.7859	97a	8.6875	4
91a	5.7859	98a	8.8747	7.88
91a	5.7859	99a	9.0395	2.83
91a	5.7859	100a	9.0741	2.94
92a	5.7955	98a	8.8747	66.86
92a	5.7955	99a	9.0395	2.95
92a	5.7955	100a	9.0741	3.53
93a	6.1116	98a	8.8747	1.03
93a	6.1116	100a	9.0741	1.1
93a	6.1116	101a	9.1922	1.73

41 singlet∆E (eV): 2.60Osc. strength : 1.26E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	5.7651	98a	8.8747	3.24
91a	5.7859	97a	8.6875	3.95
91a	5.7859	98a	8.8747	57.91
91a	5.7859	99a	9.0395	5.62
91a	5.7859	100a	9.0741	6.3
92a	5.7955	98a	8.8747	12.82
93a	6.1116	98a	8.8747	1.2
93a	6.1116	100a	9.0741	1.38
93a	6.1116	101a	9.1922	2.07

42 singlet∆E (eV): 2.66Osc. strength : 1.62E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
79a	3.2975	94a	6.5049	3.55
80a	3.3692	94a	6.5049	94.6
81a	3.7702	94a	6.5049	1.39

43 singlet∆E (eV): 2.72Osc. strength : 1.03E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	5.1527	96a	8.5248	2.2
89a	5.2510	96a	8.5248	10.22
89a	5.2510	99a	9.0395	2.04
91a	5.7859	99a	9.0395	1.44
91a	5.7859	100a	9.0741	4.5
92a	5.7955	99a	9.0395	7.46
92a	5.7955	100a	9.0741	24.25
93a	6.1116	98a	8.8747	1.36
93a	6.1116	99a	9.0395	11.36
93a	6.1116	100a	9.0741	11.05

44 singlet∆E (eV): 2.75Osc. strength : 1.18E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	5.2510	96a	8.5248	76.28
89a	5.2510	99a	9.0395	1.06
91a	5.7859	100a	9.0741	1.09
92a	5.7955	99a	9.0395	1.15
92a	5.7955	100a	9.0741	5.1
93a	6.1116	99a	9.0395	2.62
93a	6.1116	102a	9.5151	7.78

45 singlet∆E (eV): 2.75Osc. strength : 6.39E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
79a	3.2975	94a	6.5049	12.33
90a	5.7651	97a	8.6875	1.94
90a	5.7651	98a	8.8747	78.6
90a	5.7651	99a	9.0395	1.07
91a	5.7859	98a	8.8747	3.16

46 singlet∆E (eV): 2.75Osc. strength : 7.07E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
79a	3.2975	94a	6.5049	82.7
80a	3.3692	94a	6.5049	3.25
90a	5.7651	98a	8.8747	11.72

47 singlet∆E (eV): 2.77Osc. strength : 6.69E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	5.2510	96a	8.5248	9.6
89a	5.2510	99a	9.0395	1.5
89a	5.2510	100a	9.0741	2.6
90a	5.7651	99a	9.0395	1.26
91a	5.7859	99a	9.0395	7.16
92a	5.7955	99a	9.0395	41.08
92a	5.7955	100a	9.0741	4
93a	6.1116	99a	9.0395	6.74
93a	6.1116	100a	9.0741	16.98
93a	6.1116	102a	9.5151	2.15

48 singlet∆E (eV): 2.79Osc. strength : 2.08E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
80a	3.3692	95a	7.1447	1.36
81a	3.7702	95a	7.1447	94.89

49 singlet∆E (eV): 2.81Osc. strength : 1.20E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	5.1527	96a	8.5248	94
93a	6.1116	102a	9.5151	1.9

50 singlet∆E (eV): 2.85Osc. strength : 1.75E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	5.2510	97a	8.6875	1.02
91a	5.7859	100a	9.0741	3.02
92a	5.7955	100a	9.0741	18.2
93a	6.1116	99a	9.0395	4.96
93a	6.1116	102a	9.5151	64.68

51 singlet∆E (eV): 2.90Osc. strength : 3.43E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	5.2510	97a	8.6875	65.77
91a	5.7859	101a	9.1922	4.1
92a	5.7955	101a	9.1922	20.47
93a	6.1116	103a	9.7073	1.39

52 singlet∆E (eV): 2.92Osc. strength : 2.27E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	5.1527	97a	8.6875	1.38
89a	5.2510	97a	8.6875	19.81
90a	5.7651	101a	9.1922	1.23
91a	5.7859	101a	9.1922	8.04
92a	5.7955	101a	9.1922	52.09
93a	6.1116	102a	9.5151	1.1
93a	6.1116	103a	9.7073	6.56
93a	6.1116	104a	9.7787	3.87

53 singlet∆E (eV): 2.96Osc. strength : 7.94E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	5.7651	99a	9.0395	11.77
90a	5.7651	100a	9.0741	24.2
90a	5.7651	101a	9.1922	9.68
91a	5.7859	99a	9.0395	9.03
91a	5.7859	101a	9.1922	34.9
92a	5.7955	101a	9.1922	1.86
93a	6.1116	103a	9.7073	3.2

54 singlet∆E (eV): 2.96Osc. strength : 2.16E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	5.2510	97a	8.6875	4.79
90a	5.7651	99a	9.0395	3.11
90a	5.7651	100a	9.0741	3.21
90a	5.7651	101a	9.1922	3.77
92a	5.7955	99a	9.0395	1.08
92a	5.7955	101a	9.1922	2.51
93a	6.1116	103a	9.7073	64.89
93a	6.1116	104a	9.7787	11.19

55 singlet∆E (eV): 2.96Osc. strength : 1.91E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	5.7651	99a	9.0395	11.89
90a	5.7651	100a	9.0741	11.22
90a	5.7651	101a	9.1922	13.24
91a	5.7859	99a	9.0395	7.41
91a	5.7859	100a	9.0741	3.64
91a	5.7859	101a	9.1922	29.57
92a	5.7955	99a	9.0395	4.18
92a	5.7955	101a	9.1922	11.48
93a	6.1116	103a	9.7073	3.27

56 singlet∆E (eV): 2.97Osc. strength : 2.15E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	5.1527	97a	8.6875	84.73
89a	5.2510	97a	8.6875	1.64
89a	5.2510	98a	8.8747	4.16
91a	5.7859	101a	9.1922	1.43
92a	5.7955	99a	9.0395	1.14
92a	5.7955	100a	9.0741	2.1

57 singlet∆E (eV): 2.98Osc. strength : 4.94E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	5.1527	97a	8.6875	3.83
90a	5.7651	100a	9.0741	2.47
91a	5.7859	99a	9.0395	33.34
91a	5.7859	100a	9.0741	31.11
91a	5.7859	101a	9.1922	12.82
92a	5.7955	99a	9.0395	5.42
92a	5.7955	100a	9.0741	5.46
92a	5.7955	101a	9.1922	3.28

58 singlet∆E (eV): 3.03Osc. strength : 2.00E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	5.7651	99a	9.0395	9.41
90a	5.7651	100a	9.0741	14.9
90a	5.7651	101a	9.1922	69.2
91a	5.7859	101a	9.1922	2.12

59 singlet∆E (eV): 3.06Osc. strength : 1.27E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	5.1527	97a	8.6875	1.3
88a	5.1527	98a	8.8747	4.56
89a	5.2510	98a	8.8747	9.55
92a	5.7955	101a	9.1922	1.26
93a	6.1116	103a	9.7073	12.3
93a	6.1116	104a	9.7787	58.93
93a	6.1116	105a	9.8886	5.96

60 singlet∆E (eV): 3.07Osc. strength : 4.37E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	5.1527	97a	8.6875	2.92
88a	5.1527	98a	8.8747	23.14
89a	5.2510	98a	8.8747	51.75
93a	6.1116	103a	9.7073	2.65
93a	6.1116	104a	9.7787	11.85
93a	6.1116	105a	9.8886	1.89

61 singlet∆E (eV): 3.14Osc. strength : 1.79E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	4.5082	96a	8.5248	9.58
84a	4.5182	96a	8.5248	5.65
85a	4.6593	96a	8.5248	6.03
86a	4.6990	96a	8.5248	5.45
87a	4.7801	96a	8.5248	69.31

62 singlet∆E (eV): 3.18Osc. strength : 1.10E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	6.1116	103a	9.7073	1.19
93a	6.1116	104a	9.7787	6.81
93a	6.1116	105a	9.8886	86.29

63 singlet∆E (eV): 3.20Osc. strength : 1.63E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	4.6990	96a	8.5248	1.1
88a	5.1527	98a	8.8747	1.5
88a	5.1527	99a	9.0395	13.25
89a	5.2510	99a	9.0395	1.42
89a	5.2510	100a	9.0741	24.29
90a	5.7651	102a	9.5151	1
91a	5.7859	102a	9.5151	7.28
92a	5.7955	99a	9.0395	2.92
92a	5.7955	101a	9.1922	1.23
92a	5.7955	102a	9.5151	35.67

64 singlet∆E (eV): 3.23Osc. strength : 5.98E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	5.1527	98a	8.8747	6.67
88a	5.1527	99a	9.0395	5.03
88a	5.1527	100a	9.0741	13.57
89a	5.2510	98a	8.8747	2.6
89a	5.2510	99a	9.0395	54.69
92a	5.7955	100a	9.0741	4.47
92a	5.7955	102a	9.5151	4.58
92a	5.7955	103a	9.7073	1.11

65 singlet∆E (eV): 3.25Osc. strength : 5.92E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	4.6593	97a	8.6875	2.57
86a	4.6990	97a	8.6875	15.56
87a	4.7801	97a	8.6875	15.37
88a	5.1527	97a	8.6875	1.61
88a	5.1527	98a	8.8747	29.63
88a	5.1527	99a	9.0395	1.07
88a	5.1527	100a	9.0741	4.71
89a	5.2510	98a	8.8747	17.7
89a	5.2510	99a	9.0395	2.4
93a	6.1116	105a	9.8886	1.17

66 singlet∆E (eV): 3.26Osc. strength : 5.92E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	4.5082	97a	8.6875	1.75
85a	4.6593	97a	8.6875	3.45
86a	4.6990	97a	8.6875	29.5
87a	4.7801	97a	8.6875	22.24
88a	5.1527	98a	8.8747	25.46
88a	5.1527	100a	9.0741	1.82
89a	5.2510	98a	8.8747	5.25
89a	5.2510	99a	9.0395	2.08

67 singlet∆E (eV): 3.27Osc. strength : 4.19E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	4.5182	96a	8.5248	2.75
88a	5.1527	99a	9.0395	2.3
89a	5.2510	100a	9.0741	4.91
90a	5.7651	100a	9.0741	2.59
90a	5.7651	102a	9.5151	56.63
90a	5.7651	104a	9.7787	4.4
90a	5.7651	109a	10.4880	1.03
91a	5.7859	102a	9.5151	12.63
92a	5.7955	102a	9.5151	4.3

68 singlet∆E (eV): 3.28Osc. strength : 5.92E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	4.3447	96a	8.5248	1.07
83a	4.5082	96a	8.5248	5.63
84a	4.5182	96a	8.5248	14.67
85a	4.6593	96a	8.5248	2.43
86a	4.6990	96a	8.5248	15.22
88a	5.1527	99a	9.0395	7.73
88a	5.1527	100a	9.0741	1.28
89a	5.2510	99a	9.0395	2.39
89a	5.2510	100a	9.0741	18.47
90a	5.7651	102a	9.5151	14.87

69 singlet∆E (eV): 3.29Osc. strength : 3.03E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	4.5082	96a	8.5248	5.29
84a	4.5182	96a	8.5248	14.57
85a	4.6593	96a	8.5248	1.38
86a	4.6990	96a	8.5248	16.78
88a	5.1527	98a	8.8747	1.79
88a	5.1527	99a	9.0395	4.65
89a	5.2510	98a	8.8747	1.72
89a	5.2510	99a	9.0395	1.12
89a	5.2510	100a	9.0741	7.88
90a	5.7651	102a	9.5151	1.63

70 singlet∆E (eV): 3.30Osc. strength : 3.07E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	4.5182	96a	8.5248	9.22
86a	4.6990	96a	8.5248	3.79
90a	5.7651	102a	9.5151	7.22
91a	5.7859	100a	9.0741	1.08
91a	5.7859	102a	9.5151	63.08
91a	5.7859	103a	9.7073	1.27
92a	5.7955	102a	9.5151	5.46

71 singlet∆E (eV): 3.31Osc. strength : 2.35E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	4.5182	96a	8.5248	29.36
85a	4.6593	96a	8.5248	30.08
86a	4.6990	96a	8.5248	15.57
87a	4.7801	96a	8.5248	16.7
90a	5.7651	102a	9.5151	3.61

72 singlet∆E (eV): 3.35Osc. strength : 2.31E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	4.5082	97a	8.6875	1.72
85a	4.6593	97a	8.6875	27.29
86a	4.6990	97a	8.6875	19.31
87a	4.7801	97a	8.6875	45.84

73 singlet∆E (eV): 3.36Osc. strength : 4.08E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
79a	3.2975	95a	7.1447	22.51
80a	3.3692	95a	7.1447	74.64
81a	3.7702	95a	7.1447	1.82

74 singlet∆E (eV): 3.37Osc. strength : 4.58E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	5.7955	102a	9.5151	1.32
93a	6.1116	106a	10.0647	92.59

75 singlet∆E (eV): 3.39Osc. strength : 2.47E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	4.6593	96a	8.5248	1.57
90a	5.7651	103a	9.7073	2.13
91a	5.7859	103a	9.7073	9.67
91a	5.7859	104a	9.7787	3.1
92a	5.7955	103a	9.7073	52.33
92a	5.7955	104a	9.7787	17.51
92a	5.7955	105a	9.8886	2.62

76 singlet∆E (eV): 3.40Osc. strength : 5.81E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	4.5182	96a	8.5248	6.95
85a	4.6593	96a	8.5248	50.57
86a	4.6990	96a	8.5248	35.22
92a	5.7955	103a	9.7073	2.87

77 singlet∆E (eV): 3.42Osc. strength : 1.36E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	4.5082	96a	8.5248	2.97
84a	4.5182	96a	8.5248	2.41
88a	5.1527	98a	8.8747	1.84
88a	5.1527	99a	9.0395	9.96
88a	5.1527	100a	9.0741	11.09
88a	5.1527	101a	9.1922	3.06
89a	5.2510	98a	8.8747	1.33
89a	5.2510	99a	9.0395	1.61
89a	5.2510	100a	9.0741	9.84
89a	5.2510	101a	9.1922	44.98

78 singlet∆E (eV): 3.43Osc. strength : 4.39E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	4.5082	96a	8.5248	49.44
84a	4.5182	96a	8.5248	9.15
85a	4.6593	96a	8.5248	1.73
86a	4.6990	96a	8.5248	1.62
87a	4.7801	96a	8.5248	6.61
88a	5.1527	99a	9.0395	2.23
88a	5.1527	100a	9.0741	1.68
89a	5.2510	100a	9.0741	1.23
89a	5.2510	101a	9.1922	2.55
91a	5.7859	104a	9.7787	2.64

79 singlet∆E (eV): 3.44Osc. strength : 4.42E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	4.5082	96a	8.5248	18.22
86a	4.6990	97a	8.6875	1.3
87a	4.7801	96a	8.5248	1.83
88a	5.1527	100a	9.0741	1.46
88a	5.1527	101a	9.1922	1.26
89a	5.2510	101a	9.1922	1.78
91a	5.7859	104a	9.7787	5.24
92a	5.7955	102a	9.5151	1.97
92a	5.7955	103a	9.7073	11.45
92a	5.7955	104a	9.7787	40.07

80 singlet∆E (eV): 3.45Osc. strength : 5.69E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
79a	3.2975	95a	7.1447	71.06
80a	3.3692	95a	7.1447	21.63
85a	4.6593	97a	8.6875	1.95
91a	5.7859	103a	9.7073	1.38

81 singlet∆E (eV): 3.45Osc. strength : 2.41E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
79a	3.2975	95a	7.1447	4.9
80a	3.3692	95a	7.1447	1.4
82a	4.3447	97a	8.6875	1.8
85a	4.6593	97a	8.6875	24.44
86a	4.6990	97a	8.6875	8.46
86a	4.6990	98a	8.8747	2.63
87a	4.7801	97a	8.6875	1.68
87a	4.7801	98a	8.8747	5.93
91a	5.7859	103a	9.7073	28.91
91a	5.7859	105a	9.8886	1.58

82 singlet∆E (eV): 3.46Osc. strength : 1.97E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	4.6593	97a	8.6875	16.6
86a	4.6990	97a	8.6875	8.69
86a	4.6990	98a	8.8747	2.85
87a	4.7801	97a	8.6875	2.45
87a	4.7801	98a	8.8747	7.11
90a	5.7651	103a	9.7073	2.51
91a	5.7859	102a	9.5151	1.29
91a	5.7859	103a	9.7073	44.74
91a	5.7859	105a	9.8886	3.04
92a	5.7955	103a	9.7073	2.76

83 singlet∆E (eV): 3.47Osc. strength : 2.04E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	5.1527	99a	9.0395	37.22
88a	5.1527	100a	9.0741	3.81
88a	5.1527	101a	9.1922	6.55
89a	5.2510	99a	9.0395	6.05
89a	5.2510	100a	9.0741	14.02
89a	5.2510	101a	9.1922	19.68
90a	5.7651	103a	9.7073	1.23
92a	5.7955	104a	9.7787	2.59

84 singlet∆E (eV): 3.48Osc. strength : 2.39E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	4.6593	97a	8.6875	1.08
90a	5.7651	103a	9.7073	81.78
90a	5.7651	105a	9.8886	2.97
92a	5.7955	103a	9.7073	2.52

85 singlet∆E (eV): 3.48Osc. strength : 8.63E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	5.1527	99a	9.0395	2.05
88a	5.1527	100a	9.0741	38.38
88a	5.1527	101a	9.1922	20.18
89a	5.2510	99a	9.0395	10.19
89a	5.2510	101a	9.1922	19.11
92a	5.7955	104a	9.7787	2.38

86 singlet∆E (eV): 3.50Osc. strength : 5.64E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	5.7651	102a	9.5151	5.75
90a	5.7651	104a	9.7787	59.8
90a	5.7651	105a	9.8886	1.41
90a	5.7651	109a	10.4880	1.46
91a	5.7859	104a	9.7787	17.67
93a	6.1116	107a	10.2201	6.38
93a	6.1116	108a	10.2946	1.12

87 singlet∆E (eV): 3.50Osc. strength : 1.17E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	5.7651	104a	9.7787	16.76
91a	5.7859	104a	9.7787	5.98
91a	5.7859	105a	9.8886	1.45
92a	5.7955	105a	9.8886	4.69
92a	5.7955	106a	10.0647	1.08
93a	6.1116	107a	10.2201	55.27
93a	6.1116	108a	10.2946	4.32

88 singlet∆E (eV): 3.52Osc. strength : 6.52E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	4.6990	98a	8.8747	1.69
87a	4.7801	98a	8.8747	3.22
90a	5.7651	104a	9.7787	5.81
91a	5.7859	104a	9.7787	50.91
92a	5.7955	104a	9.7787	14.8
92a	5.7955	105a	9.8886	1.44
93a	6.1116	107a	10.2201	11.52
93a	6.1116	108a	10.2946	2.49

89 singlet∆E (eV): 3.53Osc. strength : 5.90E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	4.3447	97a	8.6875	1.99
83a	4.5082	97a	8.6875	1.74
85a	4.6593	97a	8.6875	8.16
85a	4.6593	98a	8.8747	3.96
86a	4.6990	97a	8.6875	6.77
86a	4.6990	98a	8.8747	14.94
87a	4.7801	98a	8.8747	38.66
87a	4.7801	100a	9.0741	1.38
88a	5.1527	101a	9.1922	8.05
91a	5.7859	104a	9.7787	2.89

90 singlet∆E (eV): 3.54Osc. strength : 3.33E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	4.6990	98a	8.8747	2.33
87a	4.7801	98a	8.8747	3.38
88a	5.1527	99a	9.0395	4.23
88a	5.1527	100a	9.0741	10.8
88a	5.1527	101a	9.1922	51.54
89a	5.2510	99a	9.0395	3.09
89a	5.2510	100a	9.0741	5.57
89a	5.2510	101a	9.1922	4.59
92a	5.7955	105a	9.8886	2.19
93a	6.1116	108a	10.2946	5.1

91 singlet∆E (eV): 3.55Osc. strength : 5.85E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	4.7801	98a	8.8747	1.14
88a	5.1527	100a	9.0741	1.69
88a	5.1527	101a	9.1922	3.8
91a	5.7859	105a	9.8886	2.98
92a	5.7955	105a	9.8886	16.44
92a	5.7955	106a	10.0647	4.01
93a	6.1116	107a	10.2201	1.58
93a	6.1116	108a	10.2946	55.55
93a	6.1116	109a	10.4880	2.03

92 singlet∆E (eV): 3.58Osc. strength : 4.48E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	5.7859	103a	9.7073	1.02
91a	5.7859	105a	9.8886	7.6
92a	5.7955	103a	9.7073	5.38
92a	5.7955	104a	9.7787	1.03
92a	5.7955	105a	9.8886	45.29
92a	5.7955	106a	10.0647	1.13
93a	6.1116	107a	10.2201	14
93a	6.1116	108a	10.2946	16.6
93a	6.1116	111a	10.6338	1.66

93 singlet∆E (eV): 3.61Osc. strength : 6.79E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	5.7651	103a	9.7073	2.61
90a	5.7651	104a	9.7787	2.44
90a	5.7651	105a	9.8886	76.39
90a	5.7651	109a	10.4880	1.68
90a	5.7651	111a	10.6338	1.15
90a	5.7651	113a	10.8341	1.01
91a	5.7859	105a	9.8886	9.5

94 singlet∆E (eV): 3.62Osc. strength : 8.86E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	4.3447	96a	8.5248	3.87
82a	4.3447	97a	8.6875	3.74
82a	4.3447	98a	8.8747	1.83
83a	4.5082	97a	8.6875	24.01
83a	4.5082	98a	8.8747	2.62
84a	4.5182	97a	8.6875	2.05
85a	4.6593	97a	8.6875	1.05
85a	4.6593	98a	8.8747	8.68
86a	4.6990	98a	8.8747	33.3
86a	4.6990	99a	9.0395	1.58

95 singlet∆E (eV): 3.63Osc. strength : 4.48E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	5.7651	105a	9.8886	8.97
91a	5.7859	103a	9.7073	4.6
91a	5.7859	104a	9.7787	1.1
91a	5.7859	105a	9.8886	52.14
91a	5.7859	106a	10.0647	1.44
91a	5.7859	107a	10.2201	4.4
91a	5.7859	110a	10.5139	1.43
91a	5.7859	111a	10.6338	1.44
91a	5.7859	112a	10.7178	2.31
91a	5.7859	113a	10.8341	1.61

96 singlet∆E (eV): 3.65Osc. strength : 4.16E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	4.3447	96a	8.5248	84.03
83a	4.5082	96a	8.5248	1.94
83a	4.5082	97a	8.6875	3.54
85a	4.6593	96a	8.5248	2.26
86a	4.6990	98a	8.8747	1.99

97 singlet∆E (eV): 3.66Osc. strength : 2.06E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	4.5082	97a	8.6875	13.1
83a	4.5082	98a	8.8747	1.66
84a	4.5182	97a	8.6875	7.79
85a	4.6593	98a	8.8747	3.08
85a	4.6593	99a	9.0395	5.55
85a	4.6593	100a	9.0741	8.18
86a	4.6990	98a	8.8747	4.61
86a	4.6990	100a	9.0741	7.99
87a	4.7801	98a	8.8747	2.13
87a	4.7801	99a	9.0395	33.85

98 singlet∆E (eV): 3.66Osc. strength : 7.65E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	4.5082	97a	8.6875	24.13
84a	4.5182	97a	8.6875	15.55
85a	4.6593	97a	8.6875	1.35
85a	4.6593	99a	9.0395	3.06
85a	4.6593	100a	9.0741	2.88
86a	4.6990	98a	8.8747	9.69
86a	4.6990	99a	9.0395	3.41
86a	4.6990	100a	9.0741	1.05
87a	4.7801	98a	8.8747	7.04
87a	4.7801	99a	9.0395	19.87

99 singlet∆E (eV): 3.67Osc. strength : 3.65E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	4.3447	96a	8.5248	1.66
84a	4.5182	98a	8.8747	1.05
85a	4.6593	99a	9.0395	8.74
86a	4.6990	98a	8.8747	3.69
86a	4.6990	99a	9.0395	9
86a	4.6990	100a	9.0741	2.3
87a	4.7801	98a	8.8747	7.02
87a	4.7801	99a	9.0395	1.72
87a	4.7801	100a	9.0741	35.86
91a	5.7859	105a	9.8886	2.16

100 singlet∆E (eV): 3.70Osc. strength : 2.47E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	4.3447	97a	8.6875	5.84
83a	4.5082	97a	8.6875	1.47
84a	4.5182	97a	8.6875	9.59
86a	4.6990	98a	8.8747	3.1
87a	4.7801	98a	8.8747	3.31
87a	4.7801	99a	9.0395	3.3
87a	4.7801	100a	9.0741	6.43
91a	5.7859	105a	9.8886	3.81
91a	5.7859	106a	10.0647	27.56
91a	5.7859	107a	10.2201	5.42

101 singlet∆E (eV): 3.70Osc. strength : 7.11E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	4.3447	97a	8.6875	5.32
83a	4.5082	97a	8.6875	3.82
84a	4.5182	97a	8.6875	20.8
87a	4.7801	100a	9.0741	1.26
89a	5.2510	102a	9.5151	4.32
92a	5.7955	106a	10.0647	21.42
92a	5.7955	107a	10.2201	4.37
92a	5.7955	108a	10.2946	2.15
92a	5.7955	110a	10.5139	1.39
93a	6.1116	108a	10.2946	3.11

102 singlet∆E (eV): 3.71Osc. strength : 6.97E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
78a	2.3304	94a	6.5049	2.77
82a	4.3447	97a	8.6875	3.15
83a	4.5082	97a	8.6875	8.94
84a	4.5182	97a	8.6875	27.31
84a	4.5182	98a	8.8747	1.04
86a	4.6990	98a	8.8747	2.35
90a	5.7651	106a	10.0647	1.12
91a	5.7859	106a	10.0647	13.57
91a	5.7859	107a	10.2201	1.29
91a	5.7859	108a	10.2946	2.22

103 singlet∆E (eV): 3.72Osc. strength : 1.22E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
78a	2.3304	94a	6.5049	20.81
82a	4.3447	97a	8.6875	23.3
82a	4.3447	98a	8.8747	1.11
83a	4.5082	97a	8.6875	4.65
84a	4.5182	97a	8.6875	5.01
84a	4.5182	98a	8.8747	5.08
85a	4.6593	97a	8.6875	1.28
85a	4.6593	98a	8.8747	17.81
85a	4.6593	99a	9.0395	1.19
86a	4.6990	98a	8.8747	1.65

104 singlet∆E (eV): 3.73Osc. strength : 1.34E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
76a	1.9464	94a	6.5049	3.1
78a	2.3304	94a	6.5049	63.49
82a	4.3447	97a	8.6875	5.4
84a	4.5182	98a	8.8747	1.07
85a	4.6593	98a	8.8747	7.46
93a	6.1116	109a	10.4880	4.66
93a	6.1116	110a	10.5139	3.41

105 singlet∆E (eV): 3.74Osc. strength : 1.83E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
78a	2.3304	94a	6.5049	1.15
82a	4.3447	97a	8.6875	2.43
86a	4.6990	99a	9.0395	1.31
88a	5.1527	99a	9.0395	1.1
88a	5.1527	100a	9.0741	1
88a	5.1527	102a	9.5151	5.11
88a	5.1527	104a	9.7787	1.55
89a	5.2510	102a	9.5151	33.28
89a	5.2510	103a	9.7073	2.67
89a	5.2510	104a	9.7787	3.14

106 singlet∆E (eV): 3.76Osc. strength : 2.28E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	4.3447	97a	8.6875	4.92
83a	4.5082	98a	8.8747	1.21
85a	4.6593	98a	8.8747	13.7
87a	4.7801	98a	8.8747	2.16
89a	5.2510	102a	9.5151	12.29
91a	5.7859	106a	10.0647	2.61
92a	5.7955	106a	10.0647	13.45
92a	5.7955	108a	10.2946	1.09
92a	5.7955	113a	10.8341	1.83
93a	6.1116	108a	10.2946	1.13

107 singlet∆E (eV): 3.77Osc. strength : 2.92E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
78a	2.3304	94a	6.5049	1.18
82a	4.3447	97a	8.6875	25.97
82a	4.3447	98a	8.8747	1.12
83a	4.5082	97a	8.6875	2.36
84a	4.5182	97a	8.6875	1.75
85a	4.6593	98a	8.8747	20.82
85a	4.6593	99a	9.0395	1.2
86a	4.6990	98a	8.8747	1.01
86a	4.6990	100a	9.0741	1.71
87a	4.7801	98a	8.8747	1.91

108 singlet∆E (eV): 3.78Osc. strength : 1.56E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	4.3447	97a	8.6875	4.4
85a	4.6593	98a	8.8747	5.77
89a	5.2510	102a	9.5151	14.98
91a	5.7859	113a	10.8341	1.05
92a	5.7955	105a	9.8886	2.66
92a	5.7955	107a	10.2201	7.29
92a	5.7955	108a	10.2946	1.66
92a	5.7955	115a	10.9522	1.52
93a	6.1116	109a	10.4880	29.23
93a	6.1116	110a	10.5139	14.14

109 singlet∆E (eV): 3.80Osc. strength : 3.30E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	4.5082	98a	8.8747	4.95
83a	4.5082	100a	9.0741	1.02
84a	4.5182	98a	8.8747	10.99
85a	4.6593	99a	9.0395	17.48
85a	4.6593	100a	9.0741	8.54
86a	4.6990	99a	9.0395	14.44
86a	4.6990	100a	9.0741	2.48
87a	4.7801	99a	9.0395	2.43
90a	5.7651	106a	10.0647	18.91
90a	5.7651	111a	10.6338	1.68

110 singlet∆E (eV): 3.81Osc. strength : 1.48E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	4.5082	98a	8.8747	9.4
84a	4.5182	98a	8.8747	14.5
85a	4.6593	99a	9.0395	2.93
85a	4.6593	100a	9.0741	1.23
86a	4.6990	99a	9.0395	2.19
87a	4.7801	101a	9.1922	1.07
90a	5.7651	106a	10.0647	43.49
90a	5.7651	107a	10.2201	3.64
90a	5.7651	111a	10.6338	3.54
91a	5.7859	106a	10.0647	2.9

111 singlet∆E (eV): 3.81Osc. strength : 3.19E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	4.3447	97a	8.6875	2.08
83a	4.5082	98a	8.8747	6.53
84a	4.5182	97a	8.6875	2.93
84a	4.5182	98a	8.8747	21.75
85a	4.6593	99a	9.0395	11.14
85a	4.6593	100a	9.0741	4.35
86a	4.6990	99a	9.0395	3.56
86a	4.6990	100a	9.0741	4.09
88a	5.1527	102a	9.5151	1.03
89a	5.2510	103a	9.7073	1.18

112 singlet∆E (eV): 3.82Osc. strength : 1.95E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	4.3447	97a	8.6875	1.14
83a	4.5082	98a	8.8747	3.1
84a	4.5182	98a	8.8747	6.31
85a	4.6593	99a	9.0395	1.82
85a	4.6593	100a	9.0741	1.99
86a	4.6990	100a	9.0741	1.46
87a	4.7801	100a	9.0741	1.11
88a	5.1527	102a	9.5151	1.04
89a	5.2510	102a	9.5151	2.38
91a	5.7859	105a	9.8886	3.34

Warning: Σc²_i < 50 %

113 singlet∆E (eV): 3.83Osc. strength : 3.03E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
76a	1.9464	94a	6.5049	2.07
82a	4.3447	98a	8.8747	2.1
83a	4.5082	98a	8.8747	7.83
84a	4.5182	98a	8.8747	5.73
88a	5.1527	102a	9.5151	48
88a	5.1527	103a	9.7073	1.94
89a	5.2510	102a	9.5151	9.98
89a	5.2510	104a	9.7787	2.93
93a	6.1116	110a	10.5139	3.4

114 singlet∆E (eV): 3.84Osc. strength : 6.61E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
76a	1.9464	94a	6.5049	73.66
77a	2.0889	94a	6.5049	3.93
78a	2.3304	94a	6.5049	2.96
83a	4.5082	98a	8.8747	2.15
88a	5.1527	102a	9.5151	5.07
92a	5.7955	106a	10.0647	1.17

115 singlet∆E (eV): 3.85Osc. strength : 4.14E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
76a	1.9464	94a	6.5049	8.55
82a	4.3447	98a	8.8747	2.03
83a	4.5082	98a	8.8747	30.26
83a	4.5082	99a	9.0395	1.94
83a	4.5082	100a	9.0741	1.27
84a	4.5182	98a	8.8747	10.45
85a	4.6593	98a	8.8747	2.3
86a	4.6990	98a	8.8747	2.15
86a	4.6990	99a	9.0395	1.04
86a	4.6990	101a	9.1922	1.44

116 singlet∆E (eV): 3.85Osc. strength : 1.27E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
76a	1.9464	94a	6.5049	1.73
78a	2.3304	94a	6.5049	1.43
83a	4.5082	98a	8.8747	7.74
89a	5.2510	103a	9.7073	3.59
90a	5.7651	106a	10.0647	2.33
90a	5.7651	108a	10.2946	4.3
90a	5.7651	110a	10.5139	1.42
90a	5.7651	111a	10.6338	1.81
90a	5.7651	112a	10.7178	7.43
90a	5.7651	113a	10.8341	7.11

Warning: Σc²_i < 50 %

117 singlet∆E (eV): 3.86Osc. strength : 2.00E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
76a	1.9464	94a	6.5049	2.17
83a	4.5082	98a	8.8747	4.37
84a	4.5182	98a	8.8747	1.2
90a	5.7651	110a	10.5139	1.38
90a	5.7651	112a	10.7178	4.25
90a	5.7651	113a	10.8341	2.35
91a	5.7859	107a	10.2201	4.83
91a	5.7859	108a	10.2946	2.35
91a	5.7859	109a	10.4880	1.18
91a	5.7859	113a	10.8341	1.26

Warning: Σc²_i < 50 %

118 singlet∆E (eV): 3.88Osc. strength : 1.11E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	4.5082	98a	8.8747	3.85
84a	4.5182	99a	9.0395	3.82
84a	4.5182	100a	9.0741	4.27
86a	4.6990	99a	9.0395	2.88
86a	4.6990	100a	9.0741	8.12
87a	4.7801	99a	9.0395	2.43
87a	4.7801	100a	9.0741	5.45
87a	4.7801	101a	9.1922	45.23
87a	4.7801	102a	9.5151	1
88a	5.1527	102a	9.5151	2.75

119 singlet∆E (eV): 3.89Osc. strength : 2.47E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	5.7651	104a	9.7787	1.01
90a	5.7651	105a	9.8886	1.28
90a	5.7651	106a	10.0647	9.14
90a	5.7651	107a	10.2201	16.49
90a	5.7651	108a	10.2946	2.95
90a	5.7651	109a	10.4880	4.9
90a	5.7651	111a	10.6338	4.29
90a	5.7651	112a	10.7178	4.6
90a	5.7651	113a	10.8341	7.35
90a	5.7651	114a	10.9402	1.85

120 singlet∆E (eV): 3.89Osc. strength : 6.00E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	4.7801	101a	9.1922	5.05
88a	5.1527	103a	9.7073	7.13
88a	5.1527	104a	9.7787	2.13
89a	5.2510	102a	9.5151	2.04
89a	5.2510	103a	9.7073	43.23
89a	5.2510	104a	9.7787	1.87
89a	5.2510	105a	9.8886	3.27
90a	5.7651	107a	10.2201	1.44
90a	5.7651	109a	10.4880	1.16
90a	5.7651	111a	10.6338	1.25

121 singlet∆E (eV): 3.91Osc. strength : 2.59E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	4.3447	98a	8.8747	2.86
83a	4.5082	99a	9.0395	2.51
83a	4.5082	100a	9.0741	1.34
84a	4.5182	98a	8.8747	1.98
85a	4.6593	100a	9.0741	3.22
86a	4.6990	99a	9.0395	10.64
86a	4.6990	100a	9.0741	9.96
86a	4.6990	101a	9.1922	25.99
87a	4.7801	100a	9.0741	1.2
87a	4.7801	101a	9.1922	11.82

122 singlet∆E (eV): 3.91Osc. strength : 2.61E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	4.5182	98a	8.8747	2.71
86a	4.6990	99a	9.0395	2.05
86a	4.6990	100a	9.0741	3.43
86a	4.6990	101a	9.1922	10.84
87a	4.7801	100a	9.0741	1.12
88a	5.1527	102a	9.5151	3.92
89a	5.2510	103a	9.7073	3.54
89a	5.2510	104a	9.7787	10.51
91a	5.7859	109a	10.4880	1.24
92a	5.7955	106a	10.0647	1.64

Warning: Σc²_i < 50 %

123 singlet∆E (eV): 3.94Osc. strength : 6.76E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
77a	2.0889	94a	6.5049	1.84
82a	4.3447	98a	8.8747	2.59
83a	4.5082	98a	8.8747	1.17
83a	4.5082	99a	9.0395	3.9
83a	4.5082	100a	9.0741	7.63
84a	4.5182	99a	9.0395	13.59
84a	4.5182	100a	9.0741	8.9
84a	4.5182	101a	9.1922	1.79
85a	4.6593	98a	8.8747	1.61
85a	4.6593	99a	9.0395	2.35

Warning: Σc²_i < 50 %

124 singlet∆E (eV): 3.94Osc. strength : 2.90E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
77a	2.0889	94a	6.5049	2.57
86a	4.6990	99a	9.0395	1.42
86a	4.6990	101a	9.1922	3.16
88a	5.1527	102a	9.5151	3.75
88a	5.1527	103a	9.7073	4.9
89a	5.2510	104a	9.7787	21.39
89a	5.2510	105a	9.8886	1.32
91a	5.7859	107a	10.2201	1.05
91a	5.7859	109a	10.4880	1.52
91a	5.7859	110a	10.5139	2.27

Warning: Σc²_i < 50 %

125 singlet∆E (eV): 3.95Osc. strength : 8.49E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
77a	2.0889	94a	6.5049	3.18
83a	4.5082	99a	9.0395	3.76
83a	4.5082	100a	9.0741	1.77
84a	4.5182	99a	9.0395	5.33
84a	4.5182	100a	9.0741	1.63
85a	4.6593	99a	9.0395	4.82
86a	4.6990	99a	9.0395	13.11
86a	4.6990	100a	9.0741	12.16
86a	4.6990	101a	9.1922	1.43
87a	4.7801	99a	9.0395	5.48

126 singlet∆E (eV): 3.96Osc. strength : 1.74E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
77a	2.0889	94a	6.5049	17.9
85a	4.6593	100a	9.0741	2.68
88a	5.1527	104a	9.7787	1.83
89a	5.2510	104a	9.7787	2.6
90a	5.7651	107a	10.2201	6
91a	5.7859	107a	10.2201	3.69
92a	5.7955	107a	10.2201	21.36
92a	5.7955	113a	10.8341	1.57
93a	6.1116	111a	10.6338	4.39
93a	6.1116	112a	10.7178	19.76

127 singlet∆E (eV): 3.96Osc. strength : 3.05E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	4.5082	99a	9.0395	2.4
84a	4.5182	99a	9.0395	1.33
85a	4.6593	99a	9.0395	1.1
85a	4.6593	100a	9.0741	3.19
86a	4.6990	99a	9.0395	10.75
86a	4.6990	100a	9.0741	2.03
86a	4.6990	101a	9.1922	7.02
87a	4.7801	99a	9.0395	2.37
87a	4.7801	100a	9.0741	3.61
87a	4.7801	101a	9.1922	1.04

Warning: Σc²_i < 50 %

128 singlet∆E (eV): 3.97Osc. strength : 4.52E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
77a	2.0889	94a	6.5049	1.27
82a	4.3447	98a	8.8747	2.31
82a	4.3447	99a	9.0395	1.36
82a	4.3447	100a	9.0741	1.54
84a	4.5182	98a	8.8747	1.76
84a	4.5182	99a	9.0395	2.47
84a	4.5182	100a	9.0741	1.54
85a	4.6593	98a	8.8747	1.04
85a	4.6593	99a	9.0395	12.73
85a	4.6593	100a	9.0741	31.6

129 singlet∆E (eV): 3.98Osc. strength : 2.37E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
76a	1.9464	94a	6.5049	2.68
77a	2.0889	94a	6.5049	58.17
86a	4.6990	99a	9.0395	1.01
88a	5.1527	103a	9.7073	7.5
88a	5.1527	104a	9.7787	5.06
89a	5.2510	104a	9.7787	1.01
92a	5.7955	107a	10.2201	3.1
93a	6.1116	112a	10.7178	7.17

130 singlet∆E (eV): 3.99Osc. strength : 5.25E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
77a	2.0889	94a	6.5049	2.1
82a	4.3447	98a	8.8747	16.44
85a	4.6593	101a	9.1922	4.24
86a	4.6990	100a	9.0741	1.27
86a	4.6990	101a	9.1922	3.68
88a	5.1527	103a	9.7073	25.32
88a	5.1527	104a	9.7787	10.9
88a	5.1527	105a	9.8886	2.65
89a	5.2510	103a	9.7073	4.38
89a	5.2510	104a	9.7787	3.64

131 singlet∆E (eV): 3.99Osc. strength : 1.09E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
77a	2.0889	94a	6.5049	3.48
82a	4.3447	98a	8.8747	34.25
83a	4.5082	99a	9.0395	3.51
83a	4.5082	100a	9.0741	1.48
83a	4.5082	101a	9.1922	1.65
85a	4.6593	98a	8.8747	1.58
85a	4.6593	101a	9.1922	4.61
86a	4.6990	99a	9.0395	1.03
86a	4.6990	101a	9.1922	4.74
88a	5.1527	103a	9.7073	6.86

132 singlet∆E (eV): 4.00Osc. strength : 7.47E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	4.3447	100a	9.0741	1.03
84a	4.5182	99a	9.0395	5.75
84a	4.5182	100a	9.0741	6.57
85a	4.6593	99a	9.0395	1.26
85a	4.6593	101a	9.1922	3.39
86a	4.6990	100a	9.0741	13.62
86a	4.6990	101a	9.1922	10.71
87a	4.7801	99a	9.0395	2.2
88a	5.1527	103a	9.7073	1.79
88a	5.1527	104a	9.7787	1.21

Warning: Σc²_i < 50 %

133 singlet∆E (eV): 4.00Osc. strength : 1.14E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	4.3447	98a	8.8747	5.09
83a	4.5082	100a	9.0741	2.21
84a	4.5182	99a	9.0395	6.99
84a	4.5182	100a	9.0741	2.57
86a	4.6990	100a	9.0741	3.22
86a	4.6990	101a	9.1922	2.25
90a	5.7651	107a	10.2201	1.37
90a	5.7651	109a	10.4880	1.99
91a	5.7859	106a	10.0647	13.91
91a	5.7859	108a	10.2946	22.44

134 singlet∆E (eV): 4.01Osc. strength : 7.69E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	4.5082	99a	9.0395	3.59
84a	4.5182	100a	9.0741	4.31
85a	4.6593	101a	9.1922	2.7
86a	4.6990	99a	9.0395	1.58
88a	5.1527	103a	9.7073	7.16
88a	5.1527	105a	9.8886	1.31
89a	5.2510	103a	9.7073	10.95
89a	5.2510	104a	9.7787	1.43
90a	5.7651	107a	10.2201	5.39
90a	5.7651	108a	10.2946	1.24

Warning: Σc²_i < 50 %

135 singlet∆E (eV): 4.02Osc. strength : 2.02E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	4.3447	98a	8.8747	3.05
82a	4.3447	99a	9.0395	1.72
83a	4.5082	99a	9.0395	7.38
84a	4.5182	100a	9.0741	4.07
85a	4.6593	101a	9.1922	1.62
86a	4.6990	99a	9.0395	1.48
86a	4.6990	100a	9.0741	1.4
87a	4.7801	100a	9.0741	2.14
88a	5.1527	102a	9.5151	3.05
88a	5.1527	103a	9.7073	6.28

Warning: Σc²_i < 50 %

136 singlet∆E (eV): 4.03Osc. strength : 6.40E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	4.3447	98a	8.8747	9.38
82a	4.3447	100a	9.0741	2.62
83a	4.5082	98a	8.8747	2.39
83a	4.5082	99a	9.0395	17.98
83a	4.5082	101a	9.1922	1.22
84a	4.5182	98a	8.8747	1.52
84a	4.5182	99a	9.0395	3.86
84a	4.5182	100a	9.0741	2.14
85a	4.6593	99a	9.0395	2.69
85a	4.6593	101a	9.1922	11.15

137 singlet∆E (eV): 4.04Osc. strength : 1.52E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	4.3447	98a	8.8747	2.42
82a	4.3447	99a	9.0395	4.14
83a	4.5082	98a	8.8747	1.21
83a	4.5082	100a	9.0741	14.27
83a	4.5082	101a	9.1922	1.45
84a	4.5182	99a	9.0395	2.56
84a	4.5182	100a	9.0741	1.86
85a	4.6593	100a	9.0741	4.9
85a	4.6593	101a	9.1922	20.45
86a	4.6990	100a	9.0741	3.92

138 singlet∆E (eV): 4.05Osc. strength : 1.16E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	4.5082	99a	9.0395	6.05
83a	4.5082	100a	9.0741	1.11
84a	4.5182	99a	9.0395	5.24
84a	4.5182	100a	9.0741	1.25
87a	4.7801	99a	9.0395	1.25
88a	5.1527	103a	9.7073	5.11
88a	5.1527	104a	9.7787	26.35
89a	5.2510	103a	9.7073	6.56
89a	5.2510	104a	9.7787	9.68
89a	5.2510	105a	9.8886	7.8

139 singlet∆E (eV): 4.05Osc. strength : 2.06E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	4.5082	99a	9.0395	2.8
83a	4.5082	100a	9.0741	2.58
84a	4.5182	99a	9.0395	3.99
85a	4.6593	101a	9.1922	5.06
87a	4.7801	99a	9.0395	1.31
88a	5.1527	104a	9.7787	4.72
89a	5.2510	103a	9.7073	3.06
89a	5.2510	104a	9.7787	7.79
89a	5.2510	105a	9.8886	2.56
90a	5.7651	107a	10.2201	2.26

Warning: Σc²_i < 50 %

140 singlet∆E (eV): 4.05Osc. strength : 1.58E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	4.5082	99a	9.0395	1.69
85a	4.6593	101a	9.1922	1.57
88a	5.1527	104a	9.7787	5.35
89a	5.2510	104a	9.7787	3.07
90a	5.7651	106a	10.0647	1.02
90a	5.7651	109a	10.4880	4.58
91a	5.7859	106a	10.0647	2.1
91a	5.7859	107a	10.2201	23.98
91a	5.7859	112a	10.7178	6.02
91a	5.7859	113a	10.8341	6.76

141 singlet∆E (eV): 4.09Osc. strength : 7.29E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	4.5082	98a	8.8747	1.2
83a	4.5082	99a	9.0395	1.19
83a	4.5082	100a	9.0741	18.18
83a	4.5082	101a	9.1922	11.49
84a	4.5182	98a	8.8747	1.25
84a	4.5182	100a	9.0741	9.3
84a	4.5182	101a	9.1922	18.7
85a	4.6593	99a	9.0395	1.34
85a	4.6593	100a	9.0741	1.92
85a	4.6593	101a	9.1922	22.59

142 singlet∆E (eV): 4.10Osc. strength : 2.27E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	4.5082	101a	9.1922	4.91
88a	5.1527	103a	9.7073	7.4
88a	5.1527	104a	9.7787	4.17
88a	5.1527	105a	9.8886	3.78
89a	5.2510	103a	9.7073	1.22
89a	5.2510	104a	9.7787	2.8
89a	5.2510	105a	9.8886	36.85
90a	5.7651	108a	10.2946	1.33
90a	5.7651	109a	10.4880	1.69
90a	5.7651	111a	10.6338	1.12

143 singlet∆E (eV): 4.12Osc. strength : 1.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	4.5082	101a	9.1922	24.92
84a	4.5182	99a	9.0395	1.43
84a	4.5182	100a	9.0741	3.31
84a	4.5182	101a	9.1922	44.75
84a	4.5182	102a	9.5151	1
90a	5.7651	108a	10.2946	4.94
90a	5.7651	111a	10.6338	1.57
93a	6.1116	114a	10.9402	1.77

144 singlet∆E (eV): 4.12Osc. strength : 4.12E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	4.5182	101a	9.1922	1.25
89a	5.2510	104a	9.7787	1.17
90a	5.7651	106a	10.0647	2.54
90a	5.7651	108a	10.2946	39.85
90a	5.7651	109a	10.4880	4.46
90a	5.7651	111a	10.6338	6.57
90a	5.7651	113a	10.8341	1.45
90a	5.7651	115a	10.9522	2.63
90a	5.7651	116a	11.0246	1.98
90a	5.7651	117a	11.2169	2.22

145 singlet∆E (eV): 4.12Osc. strength : 8.48E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	4.5082	101a	9.1922	5.98
84a	4.5182	101a	9.1922	2.15
88a	5.1527	103a	9.7073	1.99
88a	5.1527	104a	9.7787	1.64
88a	5.1527	105a	9.8886	5.46
89a	5.2510	105a	9.8886	24.73
90a	5.7651	108a	10.2946	4.08
90a	5.7651	111a	10.6338	3.09
91a	5.7859	109a	10.4880	3.15
91a	5.7859	111a	10.6338	2.78

146 singlet∆E (eV): 4.14Osc. strength : 3.98E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	4.3447	99a	9.0395	4.07
82a	4.3447	100a	9.0741	3.5
83a	4.5082	99a	9.0395	3.86
83a	4.5082	100a	9.0741	3.52
83a	4.5082	101a	9.1922	11.46
84a	4.5182	100a	9.0741	2.75
84a	4.5182	101a	9.1922	5.73
85a	4.6593	99a	9.0395	1.37
85a	4.6593	100a	9.0741	3.85
88a	5.1527	105a	9.8886	1.14

Warning: Σc²_i < 50 %

147 singlet∆E (eV): 4.15Osc. strength : 1.90E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	4.3447	99a	9.0395	1.1
83a	4.5082	99a	9.0395	1.26
83a	4.5082	100a	9.0741	4.99
83a	4.5082	101a	9.1922	11.07
84a	4.5182	99a	9.0395	1.97
84a	4.5182	101a	9.1922	4.41
85a	4.6593	100a	9.0741	1.57
87a	4.7801	102a	9.5151	1.07
88a	5.1527	105a	9.8886	3.85
89a	5.2510	106a	10.0647	2.3

Warning: Σc²_i < 50 %

148 singlet∆E (eV): 4.16Osc. strength : 6.57E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	4.5082	99a	9.0395	1.69
83a	4.5082	101a	9.1922	1.64
84a	4.5182	100a	9.0741	1.17
88a	5.1527	103a	9.7073	3.45
88a	5.1527	105a	9.8886	67.21
89a	5.2510	105a	9.8886	10.76
92a	5.7955	110a	10.5139	1.12
93a	6.1116	115a	10.9522	1.38

149 singlet∆E (eV): 4.17Osc. strength : 2.18E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	4.5082	99a	9.0395	14.24
83a	4.5082	100a	9.0741	2.87
83a	4.5082	101a	9.1922	4.62
84a	4.5182	99a	9.0395	11.73
84a	4.5182	100a	9.0741	17.41
88a	5.1527	105a	9.8886	1.2
90a	5.7651	107a	10.2201	1.15
90a	5.7651	108a	10.2946	4.48
91a	5.7859	108a	10.2946	3.94
91a	5.7859	109a	10.4880	4.26

150 singlet∆E (eV): 4.17Osc. strength : 8.91E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	4.5082	99a	9.0395	7.71
83a	4.5082	100a	9.0741	22.37
83a	4.5082	101a	9.1922	2.8
84a	4.5182	99a	9.0395	13.97
84a	4.5182	100a	9.0741	7.31
84a	4.5182	101a	9.1922	1.57
89a	5.2510	106a	10.0647	1.7
90a	5.7651	107a	10.2201	1.32
90a	5.7651	108a	10.2946	5.22
90a	5.7651	111a	10.6338	1.19

151 singlet∆E (eV): 4.22Osc. strength : 1.42E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	3.7702	96a	8.5248	18.61
82a	4.3447	99a	9.0395	21.35
82a	4.3447	100a	9.0741	17.37
82a	4.3447	101a	9.1922	3.78
83a	4.5082	100a	9.0741	1.04
83a	4.5082	102a	9.5151	1
84a	4.5182	100a	9.0741	2.54
84a	4.5182	101a	9.1922	2.9
84a	4.5182	102a	9.5151	1.17
86a	4.6990	102a	9.5151	1.63

152 singlet∆E (eV): 4.23Osc. strength : 9.96E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	3.7702	96a	8.5248	17.5
85a	4.6593	100a	9.0741	1.06
85a	4.6593	102a	9.5151	1.29
86a	4.6990	102a	9.5151	1.03
87a	4.7801	102a	9.5151	53.46
87a	4.7801	103a	9.7073	1.7
90a	5.7651	110a	10.5139	3.45
92a	5.7955	110a	10.5139	1.19

153 singlet∆E (eV): 4.24Osc. strength : 6.74E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	4.7801	102a	9.5151	2.31
88a	5.1527	106a	10.0647	6.01
88a	5.1527	107a	10.2201	2.15
89a	5.2510	106a	10.0647	19.73
89a	5.2510	107a	10.2201	2.17
89a	5.2510	108a	10.2946	1.29
91a	5.7859	108a	10.2946	2.39
91a	5.7859	111a	10.6338	1.88
92a	5.7955	108a	10.2946	3.14
92a	5.7955	109a	10.4880	9.15

154 singlet∆E (eV): 4.25Osc. strength : 7.60E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	3.7702	96a	8.5248	17.77
86a	4.6990	102a	9.5151	1.49
88a	5.1527	105a	9.8886	1.22
88a	5.1527	106a	10.0647	1.42
89a	5.2510	106a	10.0647	7.41
90a	5.7651	107a	10.2201	1.23
90a	5.7651	108a	10.2946	5.93
90a	5.7651	109a	10.4880	1.19
90a	5.7651	110a	10.5139	18.98
90a	5.7651	111a	10.6338	4.26

155 singlet∆E (eV): 4.25Osc. strength : 2.24E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	3.7702	96a	8.5248	16.37
82a	4.3447	99a	9.0395	3.19
82a	4.3447	100a	9.0741	2.29
83a	4.5082	101a	9.1922	1.65
86a	4.6990	102a	9.5151	10.91
87a	4.7801	102a	9.5151	6.46
88a	5.1527	106a	10.0647	5.06
88a	5.1527	107a	10.2201	1.89
89a	5.2510	106a	10.0647	9.86
89a	5.2510	107a	10.2201	1.15

156 singlet∆E (eV): 4.26Osc. strength : 1.68E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	3.7702	96a	8.5248	4.97
86a	4.6990	102a	9.5151	1.3
87a	4.7801	102a	9.5151	1.49
91a	5.7859	108a	10.2946	8.28
91a	5.7859	109a	10.4880	7.61
91a	5.7859	110a	10.5139	32.26
91a	5.7859	111a	10.6338	4.05
91a	5.7859	112a	10.7178	4.21
92a	5.7955	109a	10.4880	1.23
92a	5.7955	110a	10.5139	2.39

157 singlet∆E (eV): 4.26Osc. strength : 1.29E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	3.7702	96a	8.5248	8.6
82a	4.3447	99a	9.0395	2.39
82a	4.3447	100a	9.0741	7.96
82a	4.3447	101a	9.1922	1.28
86a	4.6990	102a	9.5151	4.59
87a	4.7801	102a	9.5151	4.78
88a	5.1527	106a	10.0647	2.79
89a	5.2510	106a	10.0647	1.19
90a	5.7651	110a	10.5139	4.25
91a	5.7859	108a	10.2946	1.42

Warning: Σc²_i < 50 %

158 singlet∆E (eV): 4.28Osc. strength : 1.32E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	3.7702	96a	8.5248	2.05
82a	4.3447	99a	9.0395	38.28
82a	4.3447	100a	9.0741	12.14
84a	4.5182	99a	9.0395	1.02
84a	4.5182	100a	9.0741	4.17
85a	4.6593	99a	9.0395	1.14
85a	4.6593	100a	9.0741	1.17
86a	4.6990	102a	9.5151	24.17
93a	6.1116	117a	11.2169	1.2

159 singlet∆E (eV): 4.29Osc. strength : 9.28E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	4.3447	100a	9.0741	8.99
83a	4.5082	99a	9.0395	1.03
84a	4.5182	99a	9.0395	1.32
86a	4.6990	102a	9.5151	19.44
86a	4.6990	103a	9.7073	1.7
87a	4.7801	102a	9.5151	4.41
88a	5.1527	106a	10.0647	1.06
89a	5.2510	106a	10.0647	4.39
89a	5.2510	112a	10.7178	1.18
90a	5.7651	110a	10.5139	3.66

Warning: Σc²_i < 50 %

160 singlet∆E (eV): 4.30Osc. strength : 9.48E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	4.3447	99a	9.0395	4.19
82a	4.3447	100a	9.0741	21.22
82a	4.3447	101a	9.1922	3
84a	4.5182	99a	9.0395	1.66
86a	4.6990	102a	9.5151	18.41
87a	4.7801	103a	9.7073	1.85
89a	5.2510	106a	10.0647	3.74
90a	5.7651	110a	10.5139	3.51
92a	5.7955	109a	10.4880	1.87
92a	5.7955	110a	10.5139	2.61

161 singlet∆E (eV): 4.31Osc. strength : 3.64E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	4.3447	101a	9.1922	5.2
86a	4.6990	102a	9.5151	3.76
90a	5.7651	110a	10.5139	2.22
91a	5.7859	108a	10.2946	1.28
91a	5.7859	110a	10.5139	22.76
91a	5.7859	111a	10.6338	37.4
91a	5.7859	112a	10.7178	4.88
92a	5.7955	110a	10.5139	2.05
92a	5.7955	111a	10.6338	2.54
93a	6.1116	114a	10.9402	1.31

162 singlet∆E (eV): 4.32Osc. strength : 1.44E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	3.7702	96a	8.5248	1.01
81a	3.7702	98a	8.8747	1.05
82a	4.3447	99a	9.0395	1.81
82a	4.3447	101a	9.1922	53.25
83a	4.5082	100a	9.0741	1.45
84a	4.5182	100a	9.0741	1.36
85a	4.6593	102a	9.5151	20.2
85a	4.6593	104a	9.7787	1.42
86a	4.6990	103a	9.7073	1.05
91a	5.7859	110a	10.5139	1.6

163 singlet∆E (eV): 4.33Osc. strength : 2.05E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	4.3447	100a	9.0741	1.88
82a	4.3447	101a	9.1922	18.11
83a	4.5082	102a	9.5151	1.23
84a	4.5182	102a	9.5151	2.01
84a	4.5182	104a	9.7787	1.26
85a	4.6593	100a	9.0741	1.22
85a	4.6593	102a	9.5151	39.92
85a	4.6593	103a	9.7073	4.4
86a	4.6990	103a	9.7073	3.78
86a	4.6990	104a	9.7787	5.95

164 singlet∆E (eV): 4.34Osc. strength : 1.05E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	4.3447	100a	9.0741	1.76
82a	4.3447	101a	9.1922	3.29
85a	4.6593	102a	9.5151	3.84
85a	4.6593	104a	9.7787	1.79
86a	4.6990	103a	9.7073	8.49
86a	4.6990	104a	9.7787	5.17
87a	4.7801	103a	9.7073	6.22
89a	5.2510	107a	10.2201	3.21
89a	5.2510	109a	10.4880	1.7
90a	5.7651	110a	10.5139	3.2

Warning: Σc²_i < 50 %

165 singlet∆E (eV): 4.34Osc. strength : 1.36E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	3.7702	97a	8.6875	1.81
85a	4.6593	103a	9.7073	1.88
86a	4.6990	103a	9.7073	10.51
86a	4.6990	104a	9.7787	1.92
88a	5.1527	106a	10.0647	2.5
89a	5.2510	107a	10.2201	9.7
89a	5.2510	108a	10.2946	1.22
91a	5.7859	110a	10.5139	1.12
91a	5.7859	111a	10.6338	1.05
91a	5.7859	112a	10.7178	2.48

Warning: Σc²_i < 50 %

166 singlet∆E (eV): 4.35Osc. strength : 1.25E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	3.7702	97a	8.6875	4.76
82a	4.3447	101a	9.1922	2.65
85a	4.6593	102a	9.5151	3
85a	4.6593	103a	9.7073	2.17
85a	4.6593	104a	9.7787	1.29
86a	4.6990	103a	9.7073	9.17
86a	4.6990	104a	9.7787	2.16
87a	4.7801	103a	9.7073	15.12
87a	4.7801	104a	9.7787	3.37
88a	5.1527	106a	10.0647	8.67

167 singlet∆E (eV): 4.35Osc. strength : 5.03E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	3.7702	97a	8.6875	2.27
86a	4.6990	103a	9.7073	1.41
86a	4.6990	104a	9.7787	1.07
87a	4.7801	103a	9.7073	1.49
87a	4.7801	104a	9.7787	1.33
88a	5.1527	106a	10.0647	40.3
89a	5.2510	106a	10.0647	27.55
89a	5.2510	107a	10.2201	1.05
89a	5.2510	108a	10.2946	1.8
91a	5.7859	111a	10.6338	1.37

168 singlet∆E (eV): 4.35Osc. strength : 1.48E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	3.7702	97a	8.6875	59.92
81a	3.7702	98a	8.8747	1.79
82a	4.3447	100a	9.0741	2.53
85a	4.6593	102a	9.5151	1.02
86a	4.6990	103a	9.7073	2.65
86a	4.6990	104a	9.7787	1.32
87a	4.7801	103a	9.7073	4.4
90a	5.7651	110a	10.5139	1.4
92a	5.7955	111a	10.6338	1.8
92a	5.7955	112a	10.7178	1.01

169 singlet∆E (eV): 4.37Osc. strength : 4.18E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	3.7702	97a	8.6875	19.27
82a	4.3447	101a	9.1922	1.03
86a	4.6990	102a	9.5151	1.02
86a	4.6990	103a	9.7073	11.76
86a	4.6990	104a	9.7787	1.46
87a	4.7801	103a	9.7073	34.23
87a	4.7801	104a	9.7787	10.92
87a	4.7801	105a	9.8886	1.05
92a	5.7955	111a	10.6338	2.05
93a	6.1116	115a	10.9522	2.64

170 singlet∆E (eV): 4.38Osc. strength : 1.90E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	4.6990	103a	9.7073	3.48
86a	4.6990	104a	9.7787	1.14
87a	4.7801	103a	9.7073	2.02
90a	5.7651	110a	10.5139	1.66
90a	5.7651	111a	10.6338	1.17
90a	5.7651	112a	10.7178	1.73
91a	5.7859	112a	10.7178	1.84
92a	5.7955	110a	10.5139	2.08
92a	5.7955	111a	10.6338	21.65
92a	5.7955	112a	10.7178	12.43

Warning: Σc²_i < 50 %

171 singlet∆E (eV): 4.39Osc. strength : 7.64E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
76a	1.9464	95a	7.1447	1.77
78a	2.3304	95a	7.1447	93.65

172 singlet∆E (eV): 4.40Osc. strength : 2.58E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
78a	2.3304	95a	7.1447	1.21
88a	5.1527	106a	10.0647	1.27
90a	5.7651	109a	10.4880	9.45
90a	5.7651	110a	10.5139	17.64
90a	5.7651	111a	10.6338	16.56
90a	5.7651	112a	10.7178	20.31
90a	5.7651	113a	10.8341	2.51
90a	5.7651	114a	10.9402	1.71
90a	5.7651	115a	10.9522	3.13
91a	5.7859	109a	10.4880	1.08

173 singlet∆E (eV): 4.41Osc. strength : 3.37E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	3.7702	98a	8.8747	1.16
84a	4.5182	102a	9.5151	5.73
84a	4.5182	103a	9.7073	1.08
84a	4.5182	104a	9.7787	1.38
85a	4.6593	102a	9.5151	1.03
86a	4.6990	103a	9.7073	2.51
88a	5.1527	107a	10.2201	5.53
89a	5.2510	109a	10.4880	2.31
89a	5.2510	110a	10.5139	3.44
89a	5.2510	112a	10.7178	1.34

Warning: Σc²_i < 50 %

174 singlet∆E (eV): 4.42Osc. strength : 1.35E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	3.7702	98a	8.8747	4.49
84a	4.5182	102a	9.5151	12.03
84a	4.5182	104a	9.7787	1.7
85a	4.6593	103a	9.7073	1.03
87a	4.7801	102a	9.5151	1.88
87a	4.7801	103a	9.7073	13.21
87a	4.7801	104a	9.7787	48.65

175 singlet∆E (eV): 4.42Osc. strength : 8.93E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	3.7702	96a	8.5248	1.42
81a	3.7702	98a	8.8747	14.03
81a	3.7702	99a	9.0395	1.17
81a	3.7702	101a	9.1922	1.35
82a	4.3447	100a	9.0741	1.13
83a	4.5082	102a	9.5151	11.52
83a	4.5082	104a	9.7787	1.5
84a	4.5182	102a	9.5151	6.01
85a	4.6593	102a	9.5151	8.71
86a	4.6990	104a	9.7787	3.08

Warning: Σc²_i < 50 %

176 singlet∆E (eV): 4.43Osc. strength : 3.72E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	4.5082	102a	9.5151	7.61
84a	4.5182	102a	9.5151	4.56
85a	4.6593	102a	9.5151	3.71
87a	4.7801	104a	9.7787	2.35
88a	5.1527	106a	10.0647	4.39
88a	5.1527	107a	10.2201	2.86
88a	5.1527	108a	10.2946	1.44
89a	5.2510	106a	10.0647	1.08
89a	5.2510	107a	10.2201	40.01
89a	5.2510	108a	10.2946	2.22

177 singlet∆E (eV): 4.46Osc. strength : 2.44E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	3.7702	98a	8.8747	17.04
83a	4.5082	102a	9.5151	17.51
84a	4.5182	102a	9.5151	2.8
85a	4.6593	104a	9.7787	2.91
85a	4.6593	105a	9.8886	1.12
86a	4.6990	103a	9.7073	10.6
86a	4.6990	104a	9.7787	16.43
86a	4.6990	105a	9.8886	2.55
87a	4.7801	103a	9.7073	1.5
87a	4.7801	105a	9.8886	1.41

178 singlet∆E (eV): 4.47Osc. strength : 4.26E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
80a	3.3692	96a	8.5248	1.02
81a	3.7702	98a	8.8747	20.13
81a	3.7702	101a	9.1922	1.34
83a	4.5082	102a	9.5151	5.05
84a	4.5182	102a	9.5151	17.45
84a	4.5182	103a	9.7073	2.09
84a	4.5182	104a	9.7787	2.77
84a	4.5182	105a	9.8886	1.17
85a	4.6593	102a	9.5151	1.43
85a	4.6593	104a	9.7787	1.45

179 singlet∆E (eV): 4.48Osc. strength : 2.73E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	3.7702	98a	8.8747	14.37
83a	4.5082	102a	9.5151	5.88
85a	4.6593	104a	9.7787	9.7
85a	4.6593	105a	9.8886	1.28
86a	4.6990	103a	9.7073	8.6
86a	4.6990	104a	9.7787	5.54
86a	4.6990	105a	9.8886	2.6
87a	4.7801	104a	9.7787	3.07
88a	5.1527	106a	10.0647	1.32
88a	5.1527	107a	10.2201	9.14

180 singlet∆E (eV): 4.49Osc. strength : 1.05E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	4.5082	102a	9.5151	21.18
83a	4.5082	103a	9.7073	2.31
84a	4.5182	102a	9.5151	5.6
84a	4.5182	103a	9.7073	1.2
85a	4.6593	104a	9.7787	5.57
86a	4.6990	103a	9.7073	3.08
86a	4.6990	105a	9.8886	1.09
87a	4.7801	104a	9.7787	1.68
88a	5.1527	106a	10.0647	1.15
88a	5.1527	107a	10.2201	19.99

181 singlet∆E (eV): 4.50Osc. strength : 2.76E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	4.5082	102a	9.5151	6.3
84a	4.5182	102a	9.5151	1.7
85a	4.6593	104a	9.7787	1.79
88a	5.1527	107a	10.2201	20.42
89a	5.2510	107a	10.2201	1.67
89a	5.2510	108a	10.2946	1.52
89a	5.2510	109a	10.4880	3.23
92a	5.7955	111a	10.6338	1.13
92a	5.7955	112a	10.7178	2.38
92a	5.7955	113a	10.8341	5.27

Warning: Σc²_i < 50 %

182 singlet∆E (eV): 4.50Osc. strength : 3.30E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	3.7702	98a	8.8747	1.32
83a	4.5082	104a	9.7787	1.49
84a	4.5182	102a	9.5151	2.23
85a	4.6593	104a	9.7787	4
86a	4.6990	103a	9.7073	1.12
86a	4.6990	104a	9.7787	18.61
87a	4.7801	105a	9.8886	1.25
88a	5.1527	106a	10.0647	4.78
88a	5.1527	107a	10.2201	11.57
88a	5.1527	108a	10.2946	2.09

Warning: Σc²_i < 50 %

183 singlet∆E (eV): 4.51Osc. strength : 1.09E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	4.6593	103a	9.7073	53.13
85a	4.6593	104a	9.7787	8.76
85a	4.6593	105a	9.8886	2.1
86a	4.6990	103a	9.7073	4.1
86a	4.6990	104a	9.7787	5.38
86a	4.6990	105a	9.8886	2.32
87a	4.7801	105a	9.8886	4.03
88a	5.1527	107a	10.2201	1.33
90a	5.7651	114a	10.9402	2.95
90a	5.7651	116a	11.0246	1.42

184 singlet∆E (eV): 4.51Osc. strength : 6.19E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
76a	1.9464	95a	7.1447	4.07
83a	4.5082	103a	9.7073	1.22
83a	4.5082	104a	9.7787	2.69
84a	4.5182	102a	9.5151	10.4
84a	4.5182	104a	9.7787	1.89
85a	4.6593	102a	9.5151	1.03
85a	4.6593	103a	9.7073	2.93
85a	4.6593	104a	9.7787	19.38
86a	4.6990	104a	9.7787	1.36
86a	4.6990	105a	9.8886	4.28

Warning: Σc²_i < 50 %

185 singlet∆E (eV): 4.52Osc. strength : 6.23E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	5.7859	110a	10.5139	3.4
91a	5.7859	112a	10.7178	30.5
91a	5.7859	113a	10.8341	10.86
91a	5.7859	115a	10.9522	11.76
91a	5.7859	117a	11.2169	8.71
91a	5.7859	118a	11.3738	4.15
92a	5.7955	112a	10.7178	6.68
92a	5.7955	113a	10.8341	1.93
92a	5.7955	115a	10.9522	1.65
92a	5.7955	117a	11.2169	2.24

186 singlet∆E (eV): 4.52Osc. strength : 2.29E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
76a	1.9464	95a	7.1447	83.11
77a	2.0889	95a	7.1447	7.1
78a	2.3304	95a	7.1447	1.08
87a	4.7801	105a	9.8886	1.41

187 singlet∆E (eV): 4.53Osc. strength : 9.60E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
80a	3.3692	96a	8.5248	4.32
84a	4.5182	102a	9.5151	1.09
87a	4.7801	105a	9.8886	1.95
88a	5.1527	106a	10.0647	1.96
88a	5.1527	107a	10.2201	1.63
88a	5.1527	108a	10.2946	1.02
89a	5.2510	106a	10.0647	1.02
89a	5.2510	107a	10.2201	1.2
89a	5.2510	108a	10.2946	11.7
89a	5.2510	109a	10.4880	1.42

Warning: Σc²_i < 50 %

188 singlet∆E (eV): 4.54Osc. strength : 1.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
79a	3.2975	96a	8.5248	9.43
80a	3.3692	96a	8.5248	46.17
81a	3.7702	98a	8.8747	2.2
84a	4.5182	102a	9.5151	2.06
85a	4.6593	103a	9.7073	3.19
85a	4.6593	104a	9.7787	2.83
87a	4.7801	105a	9.8886	15.09
90a	5.7651	114a	10.9402	2.31

189 singlet∆E (eV): 4.54Osc. strength : 1.86E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
79a	3.2975	96a	8.5248	2.2
80a	3.3692	96a	8.5248	11.25
83a	4.5082	102a	9.5151	2.28
84a	4.5182	102a	9.5151	1.68
85a	4.6593	103a	9.7073	8.08
85a	4.6593	104a	9.7787	3.71
87a	4.7801	105a	9.8886	27.18
88a	5.1527	107a	10.2201	1.08
89a	5.2510	108a	10.2946	8.31
90a	5.7651	113a	10.8341	2.29

190 singlet∆E (eV): 4.55Osc. strength : 4.49E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	4.6593	104a	9.7787	6.89
87a	4.7801	105a	9.8886	12.38
89a	5.2510	108a	10.2946	5.61
90a	5.7651	112a	10.7178	6.29
90a	5.7651	113a	10.8341	13.82
90a	5.7651	114a	10.9402	16.46
90a	5.7651	116a	11.0246	10.32
90a	5.7651	117a	11.2169	1.13
90a	5.7651	118a	11.3738	1.53
90a	5.7651	119a	11.5214	1.26

191 singlet∆E (eV): 4.56Osc. strength : 9.80E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
80a	3.3692	96a	8.5248	4.08
85a	4.6593	103a	9.7073	1.37
88a	5.1527	108a	10.2946	5.29
88a	5.1527	109a	10.4880	6.27
89a	5.2510	108a	10.2946	9.64
90a	5.7651	111a	10.6338	1.32
90a	5.7651	112a	10.7178	2
90a	5.7651	113a	10.8341	3.96
90a	5.7651	114a	10.9402	4.06
91a	5.7859	109a	10.4880	2.11

Warning: Σc²_i < 50 %

192 singlet∆E (eV): 4.58Osc. strength : 1.01E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	4.5182	104a	9.7787	1.45
88a	5.1527	108a	10.2946	13.31
88a	5.1527	110a	10.5139	1.52
89a	5.2510	108a	10.2946	1.91
90a	5.7651	109a	10.4880	1.1
90a	5.7651	110a	10.5139	1.78
90a	5.7651	111a	10.6338	16.21
90a	5.7651	112a	10.7178	8.24
90a	5.7651	113a	10.8341	10.99
90a	5.7651	114a	10.9402	5.25

193 singlet∆E (eV): 4.59Osc. strength : 3.57E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
80a	3.3692	96a	8.5248	5.08
84a	4.5182	102a	9.5151	2.03
84a	4.5182	104a	9.7787	1.55
85a	4.6593	103a	9.7073	1.05
85a	4.6593	104a	9.7787	1.16
86a	4.6990	104a	9.7787	1.99
86a	4.6990	105a	9.8886	9.05
86a	4.6990	106a	10.0647	1.28
88a	5.1527	109a	10.4880	6.7
89a	5.2510	108a	10.2946	1.3

Warning: Σc²_i < 50 %

194 singlet∆E (eV): 4.60Osc. strength : 2.06E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	4.5082	104a	9.7787	1.81
84a	4.5182	104a	9.7787	2.18
86a	4.6990	104a	9.7787	3.23
86a	4.6990	105a	9.8886	4.05
88a	5.1527	108a	10.2946	25.17
88a	5.1527	110a	10.5139	2.91
89a	5.2510	108a	10.2946	7.69
89a	5.2510	109a	10.4880	1.89
90a	5.7651	109a	10.4880	1.75
90a	5.7651	112a	10.7178	6.07

195 singlet∆E (eV): 4.61Osc. strength : 1.96E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	4.3447	102a	9.5151	13.87
82a	4.3447	104a	9.7787	1.54
83a	4.5082	102a	9.5151	2.66
83a	4.5082	103a	9.7073	2.18
83a	4.5082	104a	9.7787	9.33
83a	4.5082	105a	9.8886	2.7
84a	4.5182	102a	9.5151	2.87
84a	4.5182	103a	9.7073	2.46
84a	4.5182	104a	9.7787	9.5
84a	4.5182	105a	9.8886	4.01

196 singlet∆E (eV): 4.61Osc. strength : 2.45E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
75a	1.4459	94a	6.5049	7.23
81a	3.7702	101a	9.1922	1.55
83a	4.5082	103a	9.7073	15.68
83a	4.5082	105a	9.8886	1.65
84a	4.5182	102a	9.5151	1.8
84a	4.5182	103a	9.7073	14.23
84a	4.5182	105a	9.8886	2.47
85a	4.6593	105a	9.8886	6.07
86a	4.6990	103a	9.7073	2
86a	4.6990	104a	9.7787	3.26

197 singlet∆E (eV): 4.62Osc. strength : 4.46E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
75a	1.4459	94a	6.5049	84.53
84a	4.5182	103a	9.7073	1.2
85a	4.6593	105a	9.8886	2.78
86a	4.6990	105a	9.8886	2.23

198 singlet∆E (eV): 4.62Osc. strength : 9.39E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
75a	1.4459	94a	6.5049	1.58
83a	4.5082	103a	9.7073	1.59
83a	4.5082	104a	9.7787	3.41
84a	4.5182	103a	9.7073	1.1
86a	4.6990	105a	9.8886	3.8
88a	5.1527	108a	10.2946	1.29
90a	5.7651	109a	10.4880	3.41
90a	5.7651	111a	10.6338	9.62
90a	5.7651	112a	10.7178	5.66
90a	5.7651	113a	10.8341	3.4

Warning: Σc²_i < 50 %

199 singlet∆E (eV): 4.63Osc. strength : 1.99E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	4.3447	102a	9.5151	1.52
82a	4.3447	103a	9.7073	1.95
83a	4.5082	103a	9.7073	17.8
83a	4.5082	104a	9.7787	18.26
86a	4.6990	104a	9.7787	1.03
86a	4.6990	105a	9.8886	3.49
89a	5.2510	108a	10.2946	1.13
90a	5.7651	111a	10.6338	2.54
90a	5.7651	114a	10.9402	1.77
90a	5.7651	115a	10.9522	4.15

200 singlet∆E (eV): 4.63Osc. strength : 1.59E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	4.5082	102a	9.5151	1.18
84a	4.5182	103a	9.7073	25.71
84a	4.5182	104a	9.7787	18.74
84a	4.5182	105a	9.8886	4.4
86a	4.6990	104a	9.7787	2.3
86a	4.6990	105a	9.8886	7.84
87a	4.7801	106a	10.0647	2.72
88a	5.1527	108a	10.2946	11.32
89a	5.2510	108a	10.2946	2.09
91a	5.7859	114a	10.9402	4.71

Final results


Total Energy	-1849.22734042	Eh
Final Single Point Energy	-1849.26935095
Nuclear Repulsion	2276.74755086	Eh

Report data

This HTML file

Title:	/Principal_dataset/3k 3k-f-anion__TDDFT
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328667
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C13H8N6O3S2
Calculation type:	Single point
Method:	DFT ( PBE0 )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

TDHF / TDDFT

Dominant contributions

SINGLET

Final results