/Principal_dataset/3f 3f-f-anion_dmso_

JOB |

Atomic coordinates [Å]

39
/Principal_dataset/3f 3f-f-anion_dmso__TDDFT
S	4.086525	-2.669164	-3.589190
S	-5.560692	1.053971	-1.327317
H	1.564744	0.864450	4.953749
N	0.122633	-3.813816	-0.847940
N	-0.824327	1.725583	-0.022523
O	1.469390	0.738188	-1.190181
O	-2.456475	-2.708854	-0.608793
C	-0.245446	-1.201630	0.278292
C	2.060593	0.396735	2.914489
C	1.588481	-0.124967	1.713558
C	1.220437	0.452518	4.010858
C	0.291138	-0.592654	1.563381
C	-0.075093	-0.040021	3.911397
C	-0.530720	-0.572119	2.708567
C	-1.528929	-0.569933	-0.233517
C	-2.597045	-1.449754	-0.599138
C	-1.791097	0.786607	-0.319237
N	-3.809711	-0.920779	-0.945011
N	-2.997549	1.285267	-0.662504
C	-3.969109	0.403983	-0.939303
N	1.915767	-3.154145	-2.133650
C	2.741635	-2.186247	-2.564798
C	0.956344	-2.792292	-1.262815
N	2.598636	-0.893994	-2.273873
C	0.798448	-1.494852	-0.782936
C	1.611891	-0.499026	-1.410801
H	0.218130	-4.629436	-1.436213
H	-0.854972	-3.515844	-0.711848
H	0.112571	1.422903	-0.334353
H	-1.082758	2.639090	-0.369633
H	-0.603064	-2.181003	0.607621
H	3.080661	0.759596	2.982271
H	2.247503	-0.148493	0.857456
H	-0.720796	-0.018312	4.779645
O	-1.759204	-1.117504	2.577238
C	-2.624779	-1.095276	3.687424
H	-3.551426	-1.565996	3.359762
H	-2.841170	-0.071473	4.011473
H	-2.217796	-1.660357	4.533252

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	1.758214
S2	C20	1.762435
H3	C11	1.085025
N4	H27	1.010159
N4	C23	1.382283
N4	H28	1.031029
N5	C17	1.379985
N5	H30	1.010825
N5	H29	1.032778
O6	C26	1.264784
O7	C16	1.266959
C8	C25	1.517201
C8	C12	1.519943
C8	H31	1.093398
C8	C15	1.519315
C9	H32	1.084805
C9	C11	1.382389
C9	C10	1.391869
C10	H33	1.080636
C10	C12	1.387221
C11	C13	1.389563
C12	C14	1.409725
C13	C14	1.391950
C13	H34	1.082247
C14	O35	1.350505
C15	C17	1.384298
C15	C16	1.431306
C16	N18	1.367480
C17	N19	1.349822
N18	C20	1.334329
N19	C20	1.340600
N21	C22	1.343418
N21	C23	1.345282
C22	N24	1.332293
C23	C25	1.392324
N24	C26	1.369145
C25	C26	1.430934
O35	C36	1.407916
C36	H39	1.095617
C36	H37	1.089777
C36	H38	1.095448

Solvation input


CPCM Dielectric	-0.88504209Eh
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	-1966.67506654	Eh
Nuclear Repulsion	2775.32939915	Eh
Electronic Energy	-4742.00446570	Eh
One Electron Energy	-8315.51643133	Eh
Two Electron Energy	3573.51196564	Eh
Potential Energy	-3925.71544063	Eh
Kinetic Energy	1959.04037409	Eh
Virial Ratio	2.00389716

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-4

Dipole moment

	NUC	ELEC	TOTAL
x	0.21447	0.81923	1.03370
y	1.30102	-0.82388	0.47714
z	23.77024	-11.99518	11.77506
μ [Debye]			30.06940

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root	Spin	Total energy (au)	∆E (eV)	∆E (cm-1)	nm	osc. strength	Transition dipole moment
Root	Spin	Total energy (au)	∆E (eV)	∆E (cm-1)	nm	osc. strength	x	y	z	Total
GS	Singlet	-72.275002	0.00	0	0.0000
1	singlet	-72.137894	3.73	30091	332.323	3.07E-03	6.27E-02	1.73E-02	-1.71E-01	1.83E-01
2	singlet	-72.135227	3.80	30677	325.983	5.90E-02	7.70E-01	-1.98E-01	-2.07E-02	7.96E-01
3	singlet	-72.130638	3.93	31684	315.619	8.42E-02	-1.84E-01	3.01E-02	-9.16E-01	9.35E-01
4	singlet	-72.125672	4.06	32774	305.124	3.81E-02	1.77E-01	5.91E-01	4.44E-02	6.19E-01
5	singlet	-72.123799	4.11	33185	301.344	3.68E-02	-2.27E-01	-5.53E-01	8.55E-02	6.04E-01
6	singlet	-72.122937	4.14	33374	299.636	4.68E-02	-4.84E-01	3.25E-01	3.48E-01	6.79E-01
7	singlet	-72.121395	4.18	33713	296.627	1.73E-02	3.31E-01	-1.31E-01	2.05E-01	4.11E-01
8	singlet	-72.119754	4.22	34073	293.493	1.50E-01	1.13	-4.02E-01	8.25E-02	1.20
9	singlet	-72.118970	4.25	34245	292.018	8.94E-02	-8.77E-01	1.38E-01	-2.65E-01	9.27E-01
10	singlet	-72.117550	4.28	34557	289.384	1.81E-02	-2.97E-01	1.67E-01	2.37E-01	4.15E-01
11	singlet	-72.117078	4.30	34660	288.519	1.63E-01	-9.77E-01	5.97E-01	4.89E-01	1.24
12	singlet	-72.116093	4.32	34876	286.731	1.76E-01	1.09	-5.15E-01	-4.43E-01	1.28
13	singlet	-72.115632	4.34	34977	285.901	1.12E-03	9.91E-02	2.56E-02	-1.16E-02	1.03E-01
14	singlet	-72.114360	4.37	35257	283.637	3.43E-02	-3.83E-01	2.68E-01	3.19E-01	5.66E-01
15	singlet	-72.111182	4.46	35954	278.135	6.76E-02	1.05E-01	-7.85E-02	7.75E-01	7.87E-01
16	singlet	-72.110229	4.48	36163	276.527	3.98E-03	-4.24E-02	1.76E-01	-5.72E-02	1.90E-01
17	singlet	-72.108583	4.53	36524	273.792	2.14E-02	-2.17E-01	-3.81E-01	-2.58E-02	4.39E-01
18	singlet	-72.107087	4.57	36853	271.353	6.73E-03	-1.64E-01	-5.53E-03	1.81E-01	2.45E-01
19	singlet	-72.106772	4.58	36922	270.844	2.97E-02	1.22E-01	3.94E-01	3.07E-01	5.14E-01
20	singlet	-72.106318	4.59	37022	270.115	3.41E-02	5.02E-02	5.04E-02	-5.46E-01	5.50E-01
21	singlet	-72.105837	4.60	37127	269.347	5.59E-03	5.81E-03	7.71E-02	-2.08E-01	2.22E-01
22	singlet	-72.105573	4.61	37185	268.927	7.62E-03	-1.80E-01	-7.00E-03	1.86E-01	2.59E-01
23	singlet	-72.104877	4.63	37338	267.827	1.49E-02	-3.11E-01	-1.42E-01	1.21E-01	3.63E-01
24	singlet	-72.103962	4.65	37539	266.395	8.48E-03	1.43E-01	-2.23E-01	6.13E-02	2.72E-01
25	singlet	-72.102203	4.70	37925	263.683	4.29E-04	1.71E-02	3.56E-02	4.64E-02	6.10E-02
26	singlet	-72.101957	4.71	37979	263.308	3.77E-03	2.86E-02	-1.20E-01	-1.31E-01	1.80E-01
27	singlet	-72.101310	4.73	38121	262.328	1.32E-02	-1.43E-01	1.50E-01	2.67E-01	3.38E-01
28	singlet	-72.100519	4.75	38294	261.138	4.63E-02	1.06E-01	6.16E-02	-6.19E-01	6.31E-01
29	singlet	-72.100091	4.76	38388	260.498	3.11E-02	4.51E-01	-1.41E-01	2.08E-01	5.16E-01
30	singlet	-72.099382	4.78	38544	259.447	3.80E-02	-2.77E-01	2.56E-03	4.97E-01	5.70E-01
31	singlet	-72.099203	4.78	38583	259.183	6.04E-03	2.20E-01	-4.07E-02	-3.86E-02	2.27E-01
32	singlet	-72.098979	4.79	38632	258.853	1.49E-02	-2.07E-01	-4.05E-02	-2.88E-01	3.57E-01
33	singlet	-72.098550	4.80	38727	258.223	9.51E-03	1.14E-01	-1.05E-01	-2.37E-01	2.84E-01
34	singlet	-72.098270	4.81	38788	257.815	9.25E-03	-4.54E-02	-2.39E-01	-1.38E-01	2.80E-01
35	singlet	-72.097427	4.83	38973	256.591	1.14E-02	-2.56E-01	1.75E-01	-1.69E-02	3.11E-01
36	singlet	-72.097256	4.84	39010	256.344	2.32E-02	-2.77E-02	4.41E-01	3.15E-02	4.43E-01
37	singlet	-72.097035	4.84	39059	256.025	1.05E-02	8.57E-02	2.75E-01	-7.56E-02	2.97E-01
38	singlet	-72.096760	4.85	39119	255.631	1.86E-02	-3.88E-01	-6.74E-02	3.63E-02	3.96E-01
39	singlet	-72.096407	4.86	39197	255.125	6.63E-03	1.74E-01	-9.07E-02	-1.30E-01	2.36E-01
40	singlet	-72.096010	4.87	39284	254.560	2.44E-02	-3.34E-01	1.39E-01	-2.71E-01	4.52E-01
41	singlet	-72.095542	4.88	39387	253.895	4.89E-02	6.15E-01	-1.09E-01	1.33E-01	6.39E-01
42	singlet	-72.094516	4.91	39612	252.452	9.58E-03	2.75E-01	5.62E-02	-2.72E-02	2.82E-01
43	singlet	-72.093502	4.94	39834	251.042	4.90E-02	1.11E-01	-8.42E-02	-6.21E-01	6.36E-01
44	singlet	-72.092211	4.97	40118	249.269	6.87E-02	4.05E-01	-5.38E-01	-3.30E-01	7.50E-01
45	singlet	-72.090471	5.02	40500	246.919	3.42E-02	2.19E-01	1.95E-01	-4.38E-01	5.27E-01
46	singlet	-72.090167	5.03	40566	246.513	6.38E-02	-5.20E-01	-1.22E-02	-4.97E-01	7.19E-01
47	singlet	-72.089352	5.05	40745	245.430	5.33E-03	1.11E-01	-1.35E-01	-1.11E-01	2.07E-01
48	singlet	-72.089018	5.06	40819	244.989	3.00E-02	-2.26E-01	-6.11E-02	-4.32E-01	4.91E-01
49	singlet	-72.088934	5.06	40837	244.879	1.14E-02	-1.79E-01	-2.31E-02	-2.43E-01	3.03E-01
50	singlet	-72.088086	5.09	41023	243.768	9.18E-03	-2.10E-01	1.57E-01	-6.77E-02	2.71E-01
51	singlet	-72.087871	5.09	41070	243.488	5.56E-04	-6.51E-02	1.08E-02	1.01E-02	6.67E-02
52	singlet	-72.087302	5.11	41195	242.749	3.13E-03	1.49E-01	-3.53E-02	-3.95E-02	1.58E-01
53	singlet	-72.087119	5.11	41235	242.513	6.55E-03	-1.29E-01	-6.29E-02	1.78E-01	2.28E-01
54	singlet	-72.086880	5.12	41288	242.205	6.61E-03	-2.03E-01	2.86E-02	1.02E-01	2.29E-01
55	singlet	-72.086506	5.13	41370	241.724	1.41E-02	-2.95E-01	1.43E-01	6.93E-02	3.35E-01
56	singlet	-72.085792	5.15	41526	240.813	1.12E-03	-2.16E-02	-8.45E-02	-3.57E-02	9.43E-02
57	singlet	-72.085213	5.16	41654	240.078	1.04E-02	-1.93E-01	1.86E-01	1.00E-01	2.86E-01
58	singlet	-72.084840	5.17	41735	239.607	3.25E-02	-1.10E-01	4.30E-01	2.43E-01	5.07E-01
59	singlet	-72.084086	5.19	41901	238.661	5.79E-04	-3.23E-02	-5.78E-02	1.27E-02	6.74E-02
60	singlet	-72.083796	5.20	41965	238.298	1.41E-02	-2.72E-01	1.09E-01	-1.57E-01	3.33E-01
61	singlet	-72.083602	5.21	42007	238.057	9.21E-03	-1.19E-01	1.37E-01	-1.97E-01	2.68E-01
62	singlet	-72.083442	5.21	42042	237.858	1.85E-02	-3.45E-01	1.59E-01	1.99E-02	3.81E-01
63	singlet	-72.083094	5.22	42119	237.426	7.46E-03	2.41E-01	-1.31E-03	1.05E-02	2.41E-01
64	singlet	-72.082822	5.23	42178	237.090	7.69E-03	-2.02E-01	4.66E-02	-1.30E-01	2.45E-01
65	singlet	-72.082517	5.24	42245	236.715	4.71E-03	-1.32E-01	1.07E-02	1.38E-01	1.91E-01
66	singlet	-72.082228	5.25	42309	236.361	9.95E-03	2.13E-02	-4.06E-02	2.74E-01	2.78E-01
67	singlet	-72.081846	5.26	42393	235.892	1.12E-02	-2.83E-01	-7.96E-02	-2.57E-02	2.95E-01
68	singlet	-72.081401	5.27	42490	235.350	3.26E-03	1.75E-02	-1.57E-01	1.22E-02	1.59E-01
69	singlet	-72.080974	5.28	42584	234.833	6.61E-03	-9.91E-02	-1.83E-01	8.63E-02	2.26E-01
70	singlet	-72.080732	5.29	42637	234.540	1.75E-02	-7.89E-02	-3.23E-01	1.57E-01	3.68E-01
71	singlet	-72.080560	5.29	42675	234.333	4.41E-03	-6.87E-02	-1.48E-01	-8.52E-02	1.84E-01
72	singlet	-72.080053	5.30	42786	233.723	2.07E-02	2.61E-01	2.36E-01	-1.86E-01	3.99E-01
73	singlet	-72.079798	5.31	42842	233.418	2.66E-02	-2.59E-01	-4.12E-02	3.68E-01	4.52E-01
74	singlet	-72.079586	5.32	42889	233.164	3.95E-03	8.57E-02	1.46E-01	-3.99E-02	1.74E-01
75	singlet	-72.079568	5.32	42893	233.143	8.78E-04	-3.63E-02	-7.34E-02	4.13E-03	8.20E-02
76	singlet	-72.078946	5.33	43029	232.403	1.08E-02	-2.34E-01	-1.43E-01	8.69E-02	2.88E-01
77	singlet	-72.078714	5.34	43080	232.129	8.56E-03	-2.37E-01	-6.59E-04	-9.38E-02	2.55E-01
78	singlet	-72.078358	5.35	43158	231.709	5.68E-02	3.58E-01	3.22E-01	4.47E-01	6.58E-01
79	singlet	-72.077975	5.36	43242	231.258	3.87E-02	3.68E-01	3.81E-01	1.15E-01	5.43E-01
80	singlet	-72.077756	5.37	43290	231.001	9.23E-03	5.46E-02	2.59E-01	1.18E-02	2.65E-01
81	singlet	-72.077371	5.38	43375	230.551	1.18E-02	8.09E-03	6.31E-02	-2.92E-01	2.99E-01
82	singlet	-72.076964	5.39	43464	230.078	4.55E-03	8.58E-02	6.62E-02	-1.50E-01	1.85E-01
83	singlet	-72.076488	5.40	43568	229.526	8.20E-03	-2.00E-01	5.69E-02	1.36E-01	2.48E-01
84	singlet	-72.076428	5.40	43582	229.457	6.45E-03	-1.63E-02	-1.49E-02	-2.19E-01	2.20E-01
85	singlet	-72.076352	5.41	43598	229.369	3.45E-03	-1.49E-04	-8.40E-02	1.37E-01	1.61E-01
86	singlet	-72.076093	5.41	43655	229.070	4.84E-03	-1.10E-01	2.85E-02	1.53E-01	1.91E-01
87	singlet	-72.075962	5.42	43684	228.919	5.64E-03	1.16E-01	-7.03E-02	-1.54E-01	2.06E-01
88	singlet	-72.075518	5.43	43781	228.410	1.97E-03	-9.80E-02	7.23E-02	-4.79E-03	1.21E-01
89	singlet	-72.074807	5.45	43937	227.599	1.48E-02	2.75E-01	-1.80E-01	-5.21E-02	3.33E-01
90	singlet	-72.074237	5.46	44063	226.952	2.51E-03	1.17E-01	4.95E-03	-6.99E-02	1.37E-01
91	singlet	-72.073786	5.48	44161	226.444	2.33E-02	-2.32E-02	-3.78E-01	1.73E-01	4.16E-01
92	singlet	-72.073502	5.48	44224	226.124	4.99E-03	1.20E-01	1.08E-01	-1.04E-01	1.92E-01
93	singlet	-72.073047	5.50	44324	225.615	8.56E-03	-1.74E-01	-5.08E-02	1.74E-01	2.52E-01
94	singlet	-72.072541	5.51	44435	225.051	9.48E-03	-2.48E-01	-3.49E-02	8.57E-02	2.65E-01
95	singlet	-72.072181	5.52	44514	224.652	5.48E-03	1.32E-01	-4.25E-02	-1.45E-01	2.01E-01
96	singlet	-72.072094	5.52	44533	224.556	9.66E-03	1.04E-01	1.19E-01	-2.14E-01	2.67E-01
97	singlet	-72.071621	5.53	44637	224.033	1.92E-02	2.31E-01	2.26E-01	1.93E-01	3.76E-01
98	singlet	-72.070993	5.55	44774	223.344	6.97E-03	-4.96E-02	-2.92E-02	2.18E-01	2.26E-01
99	singlet	-72.070421	5.57	44900	222.719	1.43E-02	-1.85E-01	-2.11E-01	-1.63E-01	3.24E-01
100	singlet	-72.070406	5.57	44903	222.703	1.04E-02	1.53E-01	2.22E-01	-5.77E-02	2.76E-01
101	singlet	-72.070171	5.57	44955	222.448	9.78E-03	2.50E-02	-2.44E-01	-1.05E-01	2.67E-01
102	singlet	-72.069820	5.58	45032	222.066	4.60E-02	-5.23E-01	1.71E-01	1.80E-01	5.80E-01
103	singlet	-72.069462	5.59	45111	221.680	3.43E-02	-3.97E-01	1.86E-01	2.41E-01	5.00E-01
104	singlet	-72.069279	5.60	45151	221.483	2.81E-02	3.63E-01	-2.12E-01	-1.66E-01	4.53E-01
105	singlet	-72.069218	5.60	45164	221.417	3.50E-02	1.43E-01	-1.50E-02	4.84E-01	5.05E-01
106	singlet	-72.068561	5.62	45308	220.713	2.62E-02	-3.75E-01	2.13E-01	6.20E-02	4.36E-01
107	singlet	-72.068369	5.62	45350	220.507	2.27E-02	4.05E-01	2.57E-02	4.49E-04	4.06E-01
108	singlet	-72.067940	5.63	45445	220.051	2.50E-03	-4.84E-02	7.93E-02	9.75E-02	1.34E-01
109	singlet	-72.067688	5.64	45500	219.783	6.50E-03	-1.90E-01	1.14E-03	1.04E-01	2.16E-01
110	singlet	-72.067537	5.65	45533	219.623	1.65E-02	-2.91E-01	1.41E-01	1.21E-01	3.46E-01
111	singlet	-72.067402	5.65	45563	219.480	3.89E-03	-7.18E-02	-1.32E-02	-1.51E-01	1.67E-01
112	singlet	-72.066907	5.66	45671	218.958	2.90E-03	7.54E-02	1.22E-01	1.46E-02	1.44E-01
113	singlet	-72.066689	5.67	45719	218.729	2.36E-02	2.91E-01	-2.06E-01	-2.04E-01	4.12E-01
114	singlet	-72.066389	5.68	45785	218.414	3.64E-02	4.51E-01	-1.98E-01	1.36E-01	5.11E-01
115	singlet	-72.066009	5.69	45868	218.017	3.66E-03	-1.12E-01	-7.78E-02	-8.76E-02	1.62E-01
116	singlet	-72.065683	5.70	45940	217.678	3.24E-02	-4.72E-01	-8.92E-02	-3.58E-02	4.82E-01
117	singlet	-72.065211	5.71	46043	217.188	1.08E-03	-5.07E-02	3.87E-02	6.07E-02	8.81E-02
118	singlet	-72.065004	5.71	46089	216.974	5.83E-04	-2.56E-02	-4.56E-02	3.78E-02	6.45E-02
119	singlet	-72.064751	5.72	46144	216.713	2.95E-02	-2.94E-01	2.23E-01	2.72E-01	4.59E-01
120	singlet	-72.064463	5.73	46208	216.417	1.65E-02	-3.38E-01	4.76E-02	2.56E-02	3.42E-01
121	singlet	-72.064398	5.73	46222	216.350	3.59E-02	-2.43E-01	3.70E-01	2.43E-01	5.06E-01
122	singlet	-72.063968	5.74	46316	215.909	8.82E-04	-2.23E-02	-7.59E-02	4.09E-04	7.91E-02
123	singlet	-72.063648	5.75	46387	215.582	1.23E-03	-2.13E-02	-9.62E-03	9.05E-02	9.35E-02
124	singlet	-72.063581	5.75	46401	215.514	1.69E-02	3.00E-01	-1.51E-01	8.33E-02	3.47E-01
125	singlet	-72.063310	5.76	46461	215.238	1.56E-02	2.03E-01	2.22E-01	-1.42E-01	3.33E-01
126	singlet	-72.063054	5.77	46517	214.978	1.01E-02	-4.50E-02	2.60E-01	4.21E-02	2.67E-01
127	singlet	-72.062961	5.77	46537	214.883	3.35E-03	1.39E-01	9.30E-04	-6.62E-02	1.53E-01
128	singlet	-72.062909	5.77	46549	214.831	1.64E-03	-8.07E-02	-7.14E-02	2.00E-05	1.07E-01
129	singlet	-72.062616	5.78	46613	214.534	1.60E-02	-1.39E-01	-2.37E-01	1.95E-01	3.37E-01
130	singlet	-72.062339	5.79	46674	214.254	2.70E-03	-3.20E-02	1.32E-01	2.45E-02	1.38E-01
131	singlet	-72.062194	5.79	46706	214.109	1.29E-02	1.75E-01	-2.20E-01	-1.06E-01	3.01E-01
132	singlet	-72.061856	5.80	46780	213.769	3.55E-02	2.61E-01	-4.19E-01	-7.67E-02	5.00E-01
133	singlet	-72.061367	5.81	46887	213.280	1.47E-02	-3.64E-02	2.65E-01	1.76E-01	3.21E-01
134	singlet	-72.061218	5.82	46920	213.132	2.05E-03	6.07E-02	3.56E-02	-9.72E-02	1.20E-01
135	singlet	-72.060962	5.82	46976	212.877	3.50E-03	-1.42E-01	4.68E-02	-4.66E-02	1.56E-01
136	singlet	-72.060772	5.83	47018	212.688	6.47E-03	-2.50E-02	-1.86E-01	9.96E-02	2.12E-01
137	singlet	-72.060308	5.84	47120	212.228	2.16E-03	-3.42E-02	1.07E-01	4.94E-02	1.23E-01
138	singlet	-72.060150	5.85	47154	212.072	1.41E-02	2.60E-01	1.44E-01	1.00E-01	3.14E-01
139	singlet	-72.059817	5.86	47227	211.744	9.53E-03	-2.96E-03	7.49E-03	-2.57E-01	2.57E-01
140	singlet	-72.059603	5.86	47274	211.534	1.11E-02	-1.12E-01	1.16E-01	-2.27E-01	2.79E-01
141	singlet	-72.059237	5.87	47355	211.175	1.93E-02	-2.10E-01	2.59E-01	1.49E-01	3.66E-01
142	singlet	-72.059099	5.87	47385	211.040	3.04E-02	-5.59E-02	3.80E-01	2.51E-01	4.60E-01
143	singlet	-72.058898	5.88	47429	210.844	1.24E-02	-8.26E-02	2.61E-02	2.80E-01	2.93E-01
144	singlet	-72.058638	5.89	47486	210.590	2.45E-02	3.83E-01	1.96E-02	1.51E-01	4.12E-01
145	singlet	-72.058320	5.90	47556	210.281	1.26E-01	-7.16E-01	-3.33E-01	4.97E-01	9.34E-01
146	singlet	-72.058139	5.90	47596	210.106	2.07E-02	-7.23E-02	-3.48E-01	1.31E-01	3.79E-01
147	singlet	-72.057814	5.91	47667	209.791	1.30E-02	2.60E-01	-8.03E-02	-1.26E-01	3.00E-01
148	singlet	-72.057401	5.92	47758	209.393	2.76E-02	4.30E-01	-6.37E-02	-3.52E-02	4.36E-01
149	singlet	-72.057193	5.93	47803	209.193	2.74E-02	3.47E-01	-2.60E-01	2.12E-02	4.34E-01
150	singlet	-72.057039	5.93	47837	209.045	5.63E-03	-9.02E-03	1.75E-01	-8.92E-02	1.96E-01
151	singlet	-72.056836	5.94	47882	208.851	1.15E-02	-1.08E-01	2.58E-01	-2.37E-02	2.81E-01
152	singlet	-72.056648	5.94	47923	208.670	1.92E-02	-1.16E-01	-3.04E-01	-1.61E-01	3.63E-01
153	singlet	-72.056478	5.95	47960	208.508	1.84E-02	1.14E-01	1.70E-01	-2.90E-01	3.56E-01
154	singlet	-72.056240	5.95	48012	208.282	3.61E-02	-3.68E-01	-1.97E-01	-2.69E-01	4.97E-01
155	singlet	-72.056003	5.96	48064	208.057	2.13E-02	3.87E-02	2.86E-01	-2.50E-01	3.82E-01
156	singlet	-72.055915	5.96	48084	207.973	2.18E-02	-7.53E-02	3.69E-01	8.75E-02	3.86E-01
157	singlet	-72.055674	5.97	48137	207.744	3.74E-03	1.31E-02	-1.53E-01	4.23E-02	1.60E-01
158	singlet	-72.055499	5.97	48175	207.579	8.15E-03	1.11E-01	6.67E-02	1.97E-01	2.36E-01
159	singlet	-72.055318	5.98	48215	207.407	1.57E-02	-7.36E-02	2.04E-01	-2.45E-01	3.27E-01
160	singlet	-72.055272	5.98	48225	207.364	1.66E-02	8.54E-02	3.19E-01	-6.76E-02	3.37E-01
161	singlet	-72.055022	5.99	48280	207.128	7.54E-03	2.22E-01	-4.43E-02	1.10E-04	2.26E-01
162	singlet	-72.054876	5.99	48312	206.991	7.56E-03	-1.00E-01	2.01E-01	2.69E-02	2.27E-01
163	singlet	-72.054704	5.99	48349	206.830	4.48E-03	6.63E-02	-1.61E-01	8.41E-03	1.74E-01
164	singlet	-72.054682	6.00	48354	206.809	1.23E-02	-1.01E-01	2.71E-01	7.13E-03	2.89E-01
165	singlet	-72.054578	6.00	48377	206.711	2.17E-02	1.45E-01	-1.21E-01	-3.34E-01	3.84E-01
166	singlet	-72.054077	6.01	48487	206.243	1.50E-03	-5.17E-03	-9.35E-02	-3.78E-02	1.01E-01
167	singlet	-72.053694	6.02	48571	205.885	6.71E-03	-1.80E-03	-1.09E-01	1.82E-01	2.13E-01
168	singlet	-72.053599	6.02	48592	205.797	3.92E-02	-3.88E-01	-3.38E-01	2.92E-02	5.15E-01
169	singlet	-72.053142	6.04	48692	205.374	2.65E-02	-2.99E-01	-2.96E-01	4.75E-02	4.23E-01
170	singlet	-72.052943	6.04	48736	205.189	4.28E-03	-5.52E-02	1.60E-01	-6.93E-03	1.70E-01
171	singlet	-72.052757	6.05	48777	205.018	9.24E-03	5.94E-02	-2.36E-01	-5.42E-02	2.49E-01
172	singlet	-72.052380	6.06	48860	204.670	2.43E-02	-6.94E-02	3.12E-01	2.47E-01	4.05E-01
173	singlet	-72.052202	6.06	48899	204.507	4.61E-03	-8.05E-02	4.28E-02	1.50E-01	1.76E-01
174	singlet	-72.051933	6.07	48958	204.260	5.88E-03	1.44E-01	-7.47E-03	1.36E-01	1.98E-01
175	singlet	-72.051660	6.08	49018	204.011	6.56E-03	1.86E-01	-7.12E-02	6.53E-02	2.09E-01
176	singlet	-72.051464	6.08	49061	203.832	4.72E-03	-9.99E-02	-1.33E-01	6.18E-02	1.78E-01
177	singlet	-72.051278	6.09	49101	203.662	3.39E-03	6.83E-03	-1.36E-01	6.36E-02	1.50E-01
178	singlet	-72.050689	6.10	49231	203.127	1.06E-02	1.35E-01	1.81E-01	1.40E-01	2.66E-01
179	singlet	-72.050468	6.11	49279	202.927	3.86E-03	1.02E-01	1.06E-01	6.26E-02	1.60E-01
180	singlet	-72.050280	6.11	49321	202.757	4.81E-03	4.78E-02	-1.03E-02	1.72E-01	1.79E-01
181	singlet	-72.050136	6.12	49352	202.628	1.94E-02	-2.34E-01	2.72E-01	-1.77E-02	3.59E-01
182	singlet	-72.050014	6.12	49379	202.518	8.93E-03	2.15E-01	7.58E-02	-8.51E-02	2.44E-01
183	singlet	-72.049686	6.13	49451	202.223	1.90E-03	4.11E-02	-1.00E-01	2.88E-02	1.12E-01
184	singlet	-72.049383	6.14	49517	201.951	1.32E-03	-7.08E-02	-2.19E-02	5.77E-02	9.39E-02
185	singlet	-72.049282	6.14	49540	201.861	4.32E-03	-1.12E-01	-1.15E-01	-5.26E-02	1.69E-01
186	singlet	-72.049017	6.15	49598	201.625	3.21E-02	-1.20E-01	3.61E-01	2.61E-01	4.61E-01
187	singlet	-72.048606	6.16	49688	201.259	1.31E-02	-1.86E-01	2.17E-01	7.08E-02	2.95E-01
188	singlet	-72.048497	6.16	49712	201.162	1.95E-02	-3.13E-01	-1.76E-01	-7.25E-03	3.59E-01
189	singlet	-72.048206	6.17	49776	200.903	2.71E-02	-7.77E-02	4.03E-01	1.02E-01	4.23E-01
190	singlet	-72.048064	6.18	49807	200.778	9.19E-03	1.35E-01	-7.68E-02	-1.91E-01	2.46E-01
191	singlet	-72.047861	6.18	49851	200.598	5.29E-02	4.69E-01	3.59E-01	2.24E-02	5.91E-01
192	singlet	-72.047442	6.19	49943	200.229	2.19E-02	2.54E-01	-2.81E-01	-2.49E-02	3.80E-01
193	singlet	-72.047257	6.20	49984	200.067	9.36E-03	2.04E-01	1.33E-01	4.59E-02	2.48E-01
194	singlet	-72.047144	6.20	50009	199.967	3.56E-02	3.89E-02	-4.57E-01	-1.52E-01	4.84E-01
195	singlet	-72.046900	6.21	50062	199.753	3.74E-03	-1.07E-01	1.08E-01	3.64E-02	1.56E-01
196	singlet	-72.046874	6.21	50068	199.731	7.20E-03	-1.36E-02	-2.13E-01	-3.97E-02	2.17E-01
197	singlet	-72.046409	6.22	50170	199.324	1.72E-02	7.08E-02	-2.16E-01	2.47E-01	3.36E-01
198	singlet	-72.046372	6.22	50178	199.292	8.89E-03	2.34E-01	-4.87E-02	2.77E-02	2.41E-01
199	singlet	-72.046186	6.23	50219	199.130	2.36E-02	1.67E-01	-5.55E-02	3.52E-01	3.93E-01
200	singlet	-72.045693	6.24	50327	198.702	8.76E-03	7.55E-02	1.41E-02	-2.26E-01	2.39E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.73Osc. strength : 3.07E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
103a	-4.6846	107a	0.4375	3.7
104a	-4.2735	105a	0.1844	83.21
104a	-4.2735	106a	0.2766	3.34
104a	-4.2735	108a	0.5033	5.49

2 singlet∆E (eV): 3.80Osc. strength : 5.90E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-5.2516	106a	0.2766	1.18
104a	-4.2735	105a	0.1844	1.28
104a	-4.2735	106a	0.2766	90.73
104a	-4.2735	108a	0.5033	2.98

3 singlet∆E (eV): 3.93Osc. strength : 8.42E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
103a	-4.6846	105a	0.1844	19.87
103a	-4.6846	107a	0.4375	3.07
103a	-4.6846	108a	0.5033	3.26
104a	-4.2735	107a	0.4375	63.31
104a	-4.2735	109a	0.5851	1.37

4 singlet∆E (eV): 4.06Osc. strength : 3.81E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-4.7061	105a	0.1844	45.89
102a	-4.7061	106a	0.2766	3.55
102a	-4.7061	107a	0.4375	18.46
102a	-4.7061	108a	0.5033	17.08
102a	-4.7061	109a	0.5851	3.28
102a	-4.7061	110a	0.6206	2.45
102a	-4.7061	113a	0.9270	4.58

5 singlet∆E (eV): 4.11Osc. strength : 3.68E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-4.7435	105a	0.1844	35.07
101a	-4.7435	107a	0.4375	43.98
101a	-4.7435	108a	0.5033	3.34
101a	-4.7435	111a	0.7935	3.37
101a	-4.7435	112a	0.8577	6.66
104a	-4.2735	109a	0.5851	1.25

6 singlet∆E (eV): 4.14Osc. strength : 4.68E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-4.7435	105a	0.1844	1.05
101a	-4.7435	107a	0.4375	1.19
103a	-4.6846	105a	0.1844	1.29
103a	-4.6846	107a	0.4375	3.28
104a	-4.2735	108a	0.5033	3.95
104a	-4.2735	109a	0.5851	48.01
104a	-4.2735	110a	0.6206	34.11

7 singlet∆E (eV): 4.18Osc. strength : 1.73E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-5.2516	105a	0.1844	1.29
103a	-4.6846	107a	0.4375	3.75
103a	-4.6846	112a	0.8577	1.12
104a	-4.2735	105a	0.1844	9.04
104a	-4.2735	106a	0.2766	1.75
104a	-4.2735	107a	0.4375	3.37
104a	-4.2735	108a	0.5033	49.36
104a	-4.2735	110a	0.6206	16.27
104a	-4.2735	113a	0.9270	5.64

8 singlet∆E (eV): 4.22Osc. strength : 1.50E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
103a	-4.6846	105a	0.1844	3.31
103a	-4.6846	106a	0.2766	13.39
104a	-4.2735	107a	0.4375	1.77
104a	-4.2735	108a	0.5033	14.77
104a	-4.2735	109a	0.5851	29.59
104a	-4.2735	110a	0.6206	17.27
104a	-4.2735	111a	0.7935	7.71
104a	-4.2735	112a	0.8577	3.92
104a	-4.2735	117a	1.2079	1.26

9 singlet∆E (eV): 4.25Osc. strength : 8.94E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
103a	-4.6846	105a	0.1844	14.25
103a	-4.6846	106a	0.2766	21.32
103a	-4.6846	107a	0.4375	4.37
104a	-4.2735	107a	0.4375	3.05
104a	-4.2735	108a	0.5033	3.82
104a	-4.2735	109a	0.5851	6
104a	-4.2735	110a	0.6206	21.54
104a	-4.2735	111a	0.7935	16.81

10 singlet∆E (eV): 4.28Osc. strength : 1.81E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-4.7061	105a	0.1844	1.92
102a	-4.7061	106a	0.2766	44.41
102a	-4.7061	109a	0.5851	1.91
102a	-4.7061	110a	0.6206	1.43
102a	-4.7061	111a	0.7935	11.11
102a	-4.7061	112a	0.8577	1.56
102a	-4.7061	113a	0.9270	2.83
102a	-4.7061	114a	1.0198	1.48
102a	-4.7061	116a	1.1527	3.82
102a	-4.7061	117a	1.2079	12.2

11 singlet∆E (eV): 4.30Osc. strength : 1.63E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-4.7061	106a	0.2766	4.79
102a	-4.7061	111a	0.7935	1.14
103a	-4.6846	105a	0.1844	5.81
103a	-4.6846	106a	0.2766	25.15
103a	-4.6846	107a	0.4375	5.54
103a	-4.6846	109a	0.5851	1.27
104a	-4.2735	108a	0.5033	1.57
104a	-4.2735	111a	0.7935	39.2
104a	-4.2735	112a	0.8577	2.85
104a	-4.2735	114a	1.0198	1.25

12 singlet∆E (eV): 4.32Osc. strength : 1.76E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
103a	-4.6846	105a	0.1844	12.76
103a	-4.6846	106a	0.2766	11.23
103a	-4.6846	107a	0.4375	13.18
103a	-4.6846	108a	0.5033	1.25
103a	-4.6846	112a	0.8577	1.43
104a	-4.2735	107a	0.4375	16.86
104a	-4.2735	109a	0.5851	5.79
104a	-4.2735	111a	0.7935	2.34
104a	-4.2735	112a	0.8577	11.24
104a	-4.2735	113a	0.9270	7.81

13 singlet∆E (eV): 4.34Osc. strength : 1.12E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-4.7435	109a	0.5851	6.19
101a	-4.7435	110a	0.6206	1.47
101a	-4.7435	111a	0.7935	33.22
101a	-4.7435	112a	0.8577	21.03
101a	-4.7435	113a	0.9270	4.84
101a	-4.7435	114a	1.0198	10.82
101a	-4.7435	116a	1.1527	12.17
101a	-4.7435	117a	1.2079	2.72

14 singlet∆E (eV): 4.37Osc. strength : 3.43E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-5.2516	105a	0.1844	2.54
100a	-5.2516	108a	0.5033	1.35
103a	-4.6846	105a	0.1844	27.7
103a	-4.6846	106a	0.2766	14
103a	-4.6846	107a	0.4375	6.25
103a	-4.6846	108a	0.5033	1.32
103a	-4.6846	112a	0.8577	2.51
104a	-4.2735	107a	0.4375	5.97
104a	-4.2735	108a	0.5033	6.15
104a	-4.2735	110a	0.6206	3.2

15 singlet∆E (eV): 4.46Osc. strength : 6.76E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-5.2516	107a	0.4375	2.28
103a	-4.6846	105a	0.1844	3
103a	-4.6846	108a	0.5033	8.56
103a	-4.6846	109a	0.5851	1.65
103a	-4.6846	112a	0.8577	2.84
103a	-4.6846	113a	0.9270	5.92
104a	-4.2735	107a	0.4375	1.06
104a	-4.2735	108a	0.5033	2.15
104a	-4.2735	112a	0.8577	30.96
104a	-4.2735	113a	0.9270	25.16

16 singlet∆E (eV): 4.48Osc. strength : 3.98E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-4.7435	105a	0.1844	19.51
101a	-4.7435	106a	0.2766	65.85
101a	-4.7435	107a	0.4375	4.57
101a	-4.7435	112a	0.8577	2.53

17 singlet∆E (eV): 4.53Osc. strength : 2.14E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-4.7061	105a	0.1844	43.21
102a	-4.7061	106a	0.2766	1.36
102a	-4.7061	107a	0.4375	8.92
102a	-4.7061	108a	0.5033	7.17
102a	-4.7061	109a	0.5851	9.3
102a	-4.7061	110a	0.6206	3.23
102a	-4.7061	113a	0.9270	15.81
102a	-4.7061	115a	1.0827	3.83
102a	-4.7061	119a	1.3296	1.04

18 singlet∆E (eV): 4.57Osc. strength : 6.73E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-4.7061	106a	0.2766	1.08
103a	-4.6846	107a	0.4375	17.68
103a	-4.6846	108a	0.5033	1.69
103a	-4.6846	109a	0.5851	14.89
103a	-4.6846	110a	0.6206	1.09
103a	-4.6846	112a	0.8577	1.92
104a	-4.2735	111a	0.7935	7.6
104a	-4.2735	112a	0.8577	5.22
104a	-4.2735	113a	0.9270	14.43
104a	-4.2735	114a	1.0198	13.72

19 singlet∆E (eV): 4.58Osc. strength : 2.97E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-4.7435	105a	0.1844	26.82
101a	-4.7435	106a	0.2766	16.86
101a	-4.7435	107a	0.4375	7.57
101a	-4.7435	110a	0.6206	1.06
101a	-4.7435	111a	0.7935	5.1
101a	-4.7435	112a	0.8577	6.77
101a	-4.7435	118a	1.2309	3.2
102a	-4.7061	106a	0.2766	1.82
103a	-4.6846	107a	0.4375	1.69
103a	-4.6846	109a	0.5851	2.61

20 singlet∆E (eV): 4.59Osc. strength : 3.41E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-4.7435	105a	0.1844	7.81
101a	-4.7435	106a	0.2766	10.29
101a	-4.7435	107a	0.4375	1.89
101a	-4.7435	111a	0.7935	2.54
101a	-4.7435	112a	0.8577	2.35
102a	-4.7061	106a	0.2766	2.06
102a	-4.7061	107a	0.4375	1.15
102a	-4.7061	109a	0.5851	1.14
103a	-4.6846	109a	0.5851	7.32
103a	-4.6846	110a	0.6206	14.83

21 singlet∆E (eV): 4.60Osc. strength : 5.59E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-4.7061	106a	0.2766	33.26
102a	-4.7061	107a	0.4375	7.2
102a	-4.7061	108a	0.5033	1.1
102a	-4.7061	109a	0.5851	2.95
102a	-4.7061	110a	0.6206	2.73
102a	-4.7061	111a	0.7935	17.91
102a	-4.7061	112a	0.8577	2.44
102a	-4.7061	116a	1.1527	2.77
102a	-4.7061	117a	1.2079	8.8
102a	-4.7061	120a	1.3634	1.03

22 singlet∆E (eV): 4.61Osc. strength : 7.62E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
103a	-4.6846	107a	0.4375	2.25
103a	-4.6846	108a	0.5033	11.49
103a	-4.6846	109a	0.5851	1.87
103a	-4.6846	110a	0.6206	15.66
104a	-4.2735	113a	0.9270	5.8
104a	-4.2735	114a	1.0198	26.91
104a	-4.2735	115a	1.0827	1.29
104a	-4.2735	116a	1.1527	5.13
104a	-4.2735	117a	1.2079	8.65
104a	-4.2735	118a	1.2309	1.15

23 singlet∆E (eV): 4.63Osc. strength : 1.49E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
103a	-4.6846	107a	0.4375	16.63
103a	-4.6846	109a	0.5851	9.96
103a	-4.6846	118a	1.2309	2.24
103a	-4.6846	120a	1.3634	1.19
104a	-4.2735	111a	0.7935	4.74
104a	-4.2735	112a	0.8577	7.46
104a	-4.2735	114a	1.0198	2.54
104a	-4.2735	115a	1.0827	26.72
104a	-4.2735	117a	1.2079	9.67
104a	-4.2735	119a	1.3296	4.21

24 singlet∆E (eV): 4.65Osc. strength : 8.48E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
103a	-4.6846	108a	0.5033	1.04
103a	-4.6846	109a	0.5851	18.54
103a	-4.6846	110a	0.6206	20.34
103a	-4.6846	111a	0.7935	11.73
104a	-4.2735	111a	0.7935	1.93
104a	-4.2735	113a	0.9270	2.53
104a	-4.2735	114a	1.0198	2.86
104a	-4.2735	115a	1.0827	1.59
104a	-4.2735	116a	1.1527	4.11
104a	-4.2735	117a	1.2079	14.92

25 singlet∆E (eV): 4.70Osc. strength : 4.29E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-4.7061	107a	0.4375	42.7
102a	-4.7061	108a	0.5033	32.23
102a	-4.7061	112a	0.8577	3.18
102a	-4.7061	113a	0.9270	1.41
102a	-4.7061	116a	1.1527	1.48
102a	-4.7061	117a	1.2079	2.75
103a	-4.6846	108a	0.5033	4.93
104a	-4.2735	114a	1.0198	1.02

26 singlet∆E (eV): 4.71Osc. strength : 3.77E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-4.7061	107a	0.4375	2.95
102a	-4.7061	108a	0.5033	2.17
103a	-4.6846	105a	0.1844	2.39
103a	-4.6846	108a	0.5033	42.2
104a	-4.2735	112a	0.8577	4.19
104a	-4.2735	113a	0.9270	5.29
104a	-4.2735	114a	1.0198	1.64
104a	-4.2735	115a	1.0827	2.4
104a	-4.2735	116a	1.1527	11.98
104a	-4.2735	117a	1.2079	5.87

27 singlet∆E (eV): 4.73Osc. strength : 1.32E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-5.4147	105a	0.1844	1.22
100a	-5.2516	105a	0.1844	9.85
103a	-4.6846	108a	0.5033	6.38
103a	-4.6846	109a	0.5851	5.53
103a	-4.6846	110a	0.6206	7.54
103a	-4.6846	116a	1.1527	1.2
104a	-4.2735	108a	0.5033	2.52
104a	-4.2735	112a	0.8577	5.28
104a	-4.2735	114a	1.0198	4.91
104a	-4.2735	115a	1.0827	19.4

28 singlet∆E (eV): 4.75Osc. strength : 4.63E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-5.4147	105a	0.1844	4.44
100a	-5.2516	105a	0.1844	1.88
100a	-5.2516	107a	0.4375	2.74
100a	-5.2516	112a	0.8577	1.55
101a	-4.7435	108a	0.5033	19.92
101a	-4.7435	109a	0.5851	3.17
101a	-4.7435	110a	0.6206	3.53
101a	-4.7435	111a	0.7935	1.18
101a	-4.7435	114a	1.0198	3.66
102a	-4.7061	109a	0.5851	4.92

Warning: Σc²_i < 50 %

29 singlet∆E (eV): 4.76Osc. strength : 3.11E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-5.4147	105a	0.1844	1.28
101a	-4.7435	108a	0.5033	11.71
101a	-4.7435	109a	0.5851	2.12
101a	-4.7435	110a	0.6206	2.01
101a	-4.7435	114a	1.0198	1.2
102a	-4.7061	106a	0.2766	1.1
102a	-4.7061	109a	0.5851	12.98
102a	-4.7061	110a	0.6206	2.13
102a	-4.7061	113a	0.9270	2.42
102a	-4.7061	114a	1.0198	2.43

Warning: Σc²_i < 50 %

30 singlet∆E (eV): 4.78Osc. strength : 3.80E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-5.2516	105a	0.1844	1.51
101a	-4.7435	107a	0.4375	4.98
101a	-4.7435	108a	0.5033	26.69
101a	-4.7435	110a	0.6206	3.64
101a	-4.7435	112a	0.8577	1.54
102a	-4.7061	108a	0.5033	2.32
102a	-4.7061	109a	0.5851	2.04
103a	-4.6846	107a	0.4375	1.15
103a	-4.6846	109a	0.5851	4.6
103a	-4.6846	110a	0.6206	1.87

31 singlet∆E (eV): 4.78Osc. strength : 6.04E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-5.4147	105a	0.1844	1.47
99a	-5.4147	107a	0.4375	2.89
100a	-5.2516	105a	0.1844	36.69
100a	-5.2516	108a	0.5033	3.42
101a	-4.7435	108a	0.5033	6.63
101a	-4.7435	110a	0.6206	1.29
102a	-4.7061	109a	0.5851	5.25
103a	-4.6846	107a	0.4375	3.39
103a	-4.6846	109a	0.5851	4.06
103a	-4.6846	110a	0.6206	9.23

32 singlet∆E (eV): 4.79Osc. strength : 1.49E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-5.2516	105a	0.1844	12.14
100a	-5.2516	108a	0.5033	1.14
102a	-4.7061	108a	0.5033	4.16
102a	-4.7061	109a	0.5851	29.97
102a	-4.7061	113a	0.9270	1.65
102a	-4.7061	114a	1.0198	1.47
102a	-4.7061	117a	1.2079	1.61
103a	-4.6846	107a	0.4375	1.7
103a	-4.6846	108a	0.5033	4.92
103a	-4.6846	109a	0.5851	1.06

33 singlet∆E (eV): 4.80Osc. strength : 9.51E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-4.7435	105a	0.1844	3.16
101a	-4.7435	107a	0.4375	19.09
101a	-4.7435	109a	0.5851	22.13
101a	-4.7435	111a	0.7935	2.64
101a	-4.7435	112a	0.8577	17.35
101a	-4.7435	114a	1.0198	1.53
101a	-4.7435	118a	1.2309	6.37
101a	-4.7435	120a	1.3634	1.31
102a	-4.7061	109a	0.5851	1.52
102a	-4.7061	110a	0.6206	6.59

34 singlet∆E (eV): 4.81Osc. strength : 9.25E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-4.7435	107a	0.4375	3.34
101a	-4.7435	109a	0.5851	2.08
101a	-4.7435	112a	0.8577	2.75
101a	-4.7435	118a	1.2309	1.62
102a	-4.7061	108a	0.5033	5.87
102a	-4.7061	109a	0.5851	13.12
102a	-4.7061	110a	0.6206	50.38
102a	-4.7061	111a	0.7935	2.31
102a	-4.7061	113a	0.9270	2.78
102a	-4.7061	115a	1.0827	2.96

35 singlet∆E (eV): 4.83Osc. strength : 1.14E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-5.4147	105a	0.1844	2.83
102a	-4.7061	105a	0.1844	2.43
102a	-4.7061	107a	0.4375	3.44
102a	-4.7061	108a	0.5033	8.1
102a	-4.7061	110a	0.6206	5.27
102a	-4.7061	111a	0.7935	1.5
102a	-4.7061	113a	0.9270	18.14
102a	-4.7061	115a	1.0827	3.26
102a	-4.7061	118a	1.2309	1.73
102a	-4.7061	120a	1.3634	3.31

36 singlet∆E (eV): 4.84Osc. strength : 2.32E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-5.4147	106a	0.2766	2.29
100a	-5.2516	106a	0.2766	1.2
101a	-4.7435	109a	0.5851	3.58
101a	-4.7435	110a	0.6206	3.72
102a	-4.7061	105a	0.1844	1.03
102a	-4.7061	107a	0.4375	1.45
102a	-4.7061	108a	0.5033	1.95
102a	-4.7061	110a	0.6206	7.43
102a	-4.7061	113a	0.9270	11.96
102a	-4.7061	115a	1.0827	2.01

Warning: Σc²_i < 50 %

37 singlet∆E (eV): 4.84Osc. strength : 1.05E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-5.4147	105a	0.1844	2.09
101a	-4.7435	105a	0.1844	1.04
101a	-4.7435	106a	0.2766	1.14
101a	-4.7435	107a	0.4375	2.64
101a	-4.7435	109a	0.5851	29.71
101a	-4.7435	110a	0.6206	12.2
101a	-4.7435	111a	0.7935	8.29
101a	-4.7435	112a	0.8577	3.12
101a	-4.7435	115a	1.0827	3.74
101a	-4.7435	118a	1.2309	9.21

38 singlet∆E (eV): 4.85Osc. strength : 1.86E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-5.4147	105a	0.1844	23.66
99a	-5.4147	107a	0.4375	2.32
100a	-5.2516	105a	0.1844	4.72
100a	-5.2516	107a	0.4375	3.74
101a	-4.7435	109a	0.5851	3.5
101a	-4.7435	110a	0.6206	1.33
101a	-4.7435	111a	0.7935	1.1
101a	-4.7435	118a	1.2309	1.52
102a	-4.7061	113a	0.9270	1
103a	-4.6846	107a	0.4375	1.07

Warning: Σc²_i < 50 %

39 singlet∆E (eV): 4.86Osc. strength : 6.63E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-5.4147	105a	0.1844	12
100a	-5.2516	105a	0.1844	2.52
100a	-5.2516	106a	0.2766	9.05
101a	-4.7435	108a	0.5033	3.4
101a	-4.7435	110a	0.6206	8.64
103a	-4.6846	109a	0.5851	1.06
103a	-4.6846	111a	0.7935	3
103a	-4.6846	112a	0.8577	1.88
103a	-4.6846	114a	1.0198	3.51
104a	-4.2735	115a	1.0827	7.73

40 singlet∆E (eV): 4.87Osc. strength : 2.44E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-5.2516	106a	0.2766	7.45
101a	-4.7435	108a	0.5033	9.08
101a	-4.7435	109a	0.5851	6.99
101a	-4.7435	110a	0.6206	28.68
101a	-4.7435	115a	1.0827	2.62
101a	-4.7435	118a	1.2309	1.92
102a	-4.7061	110a	0.6206	1.48
103a	-4.6846	112a	0.8577	2.27
103a	-4.6846	114a	1.0198	1.3
104a	-4.2735	114a	1.0198	1.1

41 singlet∆E (eV): 4.88Osc. strength : 4.89E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-5.4147	105a	0.1844	2.46
100a	-5.2516	106a	0.2766	26.9
101a	-4.7435	108a	0.5033	2.83
101a	-4.7435	109a	0.5851	3.67
101a	-4.7435	110a	0.6206	19.86
102a	-4.7061	110a	0.6206	1.01
103a	-4.6846	111a	0.7935	7.58
104a	-4.2735	116a	1.1527	1.44
104a	-4.2735	117a	1.2079	3.62
104a	-4.2735	118a	1.2309	1.21

42 singlet∆E (eV): 4.91Osc. strength : 9.58E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-5.4147	105a	0.1844	7.33
99a	-5.4147	106a	0.2766	4.13
99a	-5.4147	107a	0.4375	1.08
100a	-5.2516	106a	0.2766	35.75
100a	-5.2516	107a	0.4375	1.56
103a	-4.6846	111a	0.7935	5.55
103a	-4.6846	112a	0.8577	3.21
104a	-4.2735	116a	1.1527	2.62
104a	-4.2735	117a	1.2079	7.35
104a	-4.2735	119a	1.3296	16.47

43 singlet∆E (eV): 4.94Osc. strength : 4.90E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-5.4147	105a	0.1844	3.86
99a	-5.4147	106a	0.2766	23.04
100a	-5.2516	105a	0.1844	1.22
103a	-4.6846	109a	0.5851	1.01
103a	-4.6846	110a	0.6206	1.03
103a	-4.6846	113a	0.9270	10.5
103a	-4.6846	117a	1.2079	1.23
103a	-4.6846	120a	1.3634	1.28
104a	-4.2735	113a	0.9270	4
104a	-4.2735	115a	1.0827	4.1

44 singlet∆E (eV): 4.97Osc. strength : 6.87E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-5.4147	105a	0.1844	2.48
99a	-5.4147	106a	0.2766	23.53
100a	-5.2516	107a	0.4375	1.41
100a	-5.2516	111a	0.7935	1.14
103a	-4.6846	111a	0.7935	6.02
103a	-4.6846	112a	0.8577	6.6
103a	-4.6846	113a	0.9270	2.78
103a	-4.6846	114a	1.0198	3.3
103a	-4.6846	116a	1.1527	1
103a	-4.6846	117a	1.2079	9.2

45 singlet∆E (eV): 5.02Osc. strength : 3.42E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-5.6605	105a	0.1844	5.51
99a	-5.4147	105a	0.1844	2.24
99a	-5.4147	106a	0.2766	28
100a	-5.2516	106a	0.2766	1.75
100a	-5.2516	107a	0.4375	2.01
100a	-5.2516	111a	0.7935	1.1
103a	-4.6846	111a	0.7935	8.24
103a	-4.6846	112a	0.8577	3.52
103a	-4.6846	113a	0.9270	10.01
103a	-4.6846	116a	1.1527	3.68

46 singlet∆E (eV): 5.03Osc. strength : 6.38E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-5.6605	105a	0.1844	27.56
98a	-5.6605	106a	0.2766	1.27
98a	-5.6605	110a	0.6206	1.06
99a	-5.4147	105a	0.1844	1.31
99a	-5.4147	107a	0.4375	2.32
100a	-5.2516	106a	0.2766	2.31
100a	-5.2516	107a	0.4375	8.6
100a	-5.2516	109a	0.5851	3.06
100a	-5.2516	110a	0.6206	1.8
100a	-5.2516	111a	0.7935	1.44

47 singlet∆E (eV): 5.05Osc. strength : 5.33E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-5.6605	106a	0.2766	1.36
101a	-4.7435	109a	0.5851	1.9
101a	-4.7435	111a	0.7935	3.49
101a	-4.7435	113a	0.9270	3.89
101a	-4.7435	115a	1.0827	8.36
101a	-4.7435	116a	1.1527	2.44
101a	-4.7435	117a	1.2079	12.25
101a	-4.7435	119a	1.3296	7.98
101a	-4.7435	120a	1.3634	26.37
101a	-4.7435	121a	1.5323	5.34

48 singlet∆E (eV): 5.06Osc. strength : 3.00E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-5.6605	105a	0.1844	1.51
98a	-5.6605	106a	0.2766	7.22
100a	-5.2516	106a	0.2766	1.65
100a	-5.2516	108a	0.5033	2.1
100a	-5.2516	111a	0.7935	1.14
102a	-4.7061	112a	0.8577	2.52
102a	-4.7061	114a	1.0198	4.99
102a	-4.7061	116a	1.1527	6.96
102a	-4.7061	117a	1.2079	4.8
102a	-4.7061	119a	1.3296	3.45

Warning: Σc²_i < 50 %

49 singlet∆E (eV): 5.06Osc. strength : 1.14E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-5.6605	105a	0.1844	3.03
98a	-5.6605	106a	0.2766	5.5
101a	-4.7435	117a	1.2079	1.54
101a	-4.7435	119a	1.3296	1.2
101a	-4.7435	120a	1.3634	1.95
102a	-4.7061	108a	0.5033	1.3
102a	-4.7061	112a	0.8577	3.95
102a	-4.7061	114a	1.0198	5.2
102a	-4.7061	116a	1.1527	9.65
102a	-4.7061	117a	1.2079	9.76

Warning: Σc²_i < 50 %

50 singlet∆E (eV): 5.09Osc. strength : 9.18E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-5.6605	105a	0.1844	17.87
99a	-5.4147	106a	0.2766	1.81
99a	-5.4147	107a	0.4375	1.46
100a	-5.2516	110a	0.6206	1.12
100a	-5.2516	111a	0.7935	2.02
102a	-4.7061	110a	0.6206	1.06
102a	-4.7061	112a	0.8577	3.24
102a	-4.7061	113a	0.9270	1.37
102a	-4.7061	115a	1.0827	3.45
102a	-4.7061	117a	1.2079	2.28

Warning: Σc²_i < 50 %

51 singlet∆E (eV): 5.09Osc. strength : 5.56E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.6967	110a	0.6206	1.17
98a	-5.6605	106a	0.2766	23.38
98a	-5.6605	110a	0.6206	1.35
99a	-5.4147	105a	0.1844	3.26
100a	-5.2516	107a	0.4375	9.35
102a	-4.7061	112a	0.8577	1.03
103a	-4.6846	111a	0.7935	1.08
103a	-4.6846	112a	0.8577	5.68
103a	-4.6846	113a	0.9270	7.6
103a	-4.6846	114a	1.0198	1.11

52 singlet∆E (eV): 5.11Osc. strength : 3.13E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-5.4147	107a	0.4375	1.31
100a	-5.2516	107a	0.4375	5.01
100a	-5.2516	111a	0.7935	2.62
102a	-4.7061	108a	0.5033	4.42
102a	-4.7061	110a	0.6206	1.18
102a	-4.7061	112a	0.8577	31.19
102a	-4.7061	113a	0.9270	1.89
102a	-4.7061	115a	1.0827	11.73
102a	-4.7061	116a	1.1527	2.59
102a	-4.7061	119a	1.3296	3.49

53 singlet∆E (eV): 5.11Osc. strength : 6.55E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-5.8002	105a	0.1844	8.1
98a	-5.6605	105a	0.1844	3.18
98a	-5.6605	106a	0.2766	3.27
99a	-5.4147	107a	0.4375	15.46
100a	-5.2516	105a	0.1844	2.96
100a	-5.2516	107a	0.4375	6.67
100a	-5.2516	108a	0.5033	1.25
100a	-5.2516	109a	0.5851	3.55
100a	-5.2516	111a	0.7935	2.2
102a	-4.7061	111a	0.7935	6.72

54 singlet∆E (eV): 5.12Osc. strength : 6.61E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-5.4147	107a	0.4375	1.05
100a	-5.2516	107a	0.4375	2.36
100a	-5.2516	108a	0.5033	1.4
100a	-5.2516	109a	0.5851	2.64
102a	-4.7061	107a	0.4375	1.54
102a	-4.7061	109a	0.5851	2.48
102a	-4.7061	111a	0.7935	32.92
102a	-4.7061	112a	0.8577	2.83
102a	-4.7061	113a	0.9270	3.28
102a	-4.7061	114a	1.0198	11.07

55 singlet∆E (eV): 5.13Osc. strength : 1.41E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-5.8002	105a	0.1844	4.33
98a	-5.6605	106a	0.2766	1.49
99a	-5.4147	107a	0.4375	1.99
101a	-4.7435	109a	0.5851	2.33
101a	-4.7435	110a	0.6206	4.4
101a	-4.7435	111a	0.7935	8.46
101a	-4.7435	114a	1.0198	16.85
101a	-4.7435	117a	1.2079	1.34
101a	-4.7435	118a	1.2309	6.02
101a	-4.7435	120a	1.3634	1.66

Warning: Σc²_i < 50 %

56 singlet∆E (eV): 5.15Osc. strength : 1.12E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-5.8002	105a	0.1844	3.07
97a	-5.8002	106a	0.2766	4.49
99a	-5.4147	105a	0.1844	1.26
99a	-5.4147	111a	0.7935	2.43
100a	-5.2516	107a	0.4375	5.9
101a	-4.7435	109a	0.5851	1.52
101a	-4.7435	111a	0.7935	7.18
101a	-4.7435	114a	1.0198	7.27
101a	-4.7435	118a	1.2309	5.47
103a	-4.6846	113a	0.9270	2.47

Warning: Σc²_i < 50 %

57 singlet∆E (eV): 5.16Osc. strength : 1.04E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.8756	105a	0.1844	1.51
97a	-5.8002	106a	0.2766	1.49
98a	-5.6605	105a	0.1844	2.73
98a	-5.6605	106a	0.2766	3.91
99a	-5.4147	107a	0.4375	4.03
100a	-5.2516	107a	0.4375	6.53
101a	-4.7435	111a	0.7935	3.89
101a	-4.7435	114a	1.0198	3.55
101a	-4.7435	118a	1.2309	2.73
103a	-4.6846	109a	0.5851	1.16

Warning: Σc²_i < 50 %

58 singlet∆E (eV): 5.17Osc. strength : 3.25E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.8756	107a	0.4375	1.01
97a	-5.8002	105a	0.1844	18.49
97a	-5.8002	106a	0.2766	1.98
98a	-5.6605	105a	0.1844	12.78
98a	-5.6605	106a	0.2766	8.77
98a	-5.6605	110a	0.6206	1.92
99a	-5.4147	107a	0.4375	5.38
100a	-5.2516	109a	0.5851	2.03
101a	-4.7435	111a	0.7935	1.12
101a	-4.7435	118a	1.2309	1.45

59 singlet∆E (eV): 5.19Osc. strength : 5.79E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-4.7435	108a	0.5033	7.67
101a	-4.7435	109a	0.5851	2.42
101a	-4.7435	112a	0.8577	13.12
101a	-4.7435	113a	0.9270	11.08
101a	-4.7435	114a	1.0198	9.47
101a	-4.7435	115a	1.0827	24.02
101a	-4.7435	116a	1.1527	4.23
101a	-4.7435	117a	1.2079	2.84
101a	-4.7435	118a	1.2309	1.74
101a	-4.7435	122a	1.6237	1.57

60 singlet∆E (eV): 5.20Osc. strength : 1.41E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-5.4147	105a	0.1844	1.5
99a	-5.4147	106a	0.2766	1.03
100a	-5.2516	107a	0.4375	3.71
100a	-5.2516	108a	0.5033	3.24
100a	-5.2516	110a	0.6206	1.06
100a	-5.2516	112a	0.8577	3.13
100a	-5.2516	115a	1.0827	1.28
103a	-4.6846	113a	0.9270	1.02
103a	-4.6846	118a	1.2309	26.67
103a	-4.6846	120a	1.3634	3.6

Warning: Σc²_i < 50 %

61 singlet∆E (eV): 5.21Osc. strength : 9.21E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.8756	106a	0.2766	2.33
97a	-5.8002	105a	0.1844	8.67
97a	-5.8002	106a	0.2766	3.57
98a	-5.6605	106a	0.2766	5.67
99a	-5.4147	108a	0.5033	1.31
99a	-5.4147	112a	0.8577	1.41
100a	-5.2516	108a	0.5033	3
101a	-4.7435	112a	0.8577	1.35
101a	-4.7435	115a	1.0827	1.31
101a	-4.7435	118a	1.2309	1.95

Warning: Σc²_i < 50 %

62 singlet∆E (eV): 5.21Osc. strength : 1.85E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.8756	106a	0.2766	2.15
97a	-5.8002	106a	0.2766	3.19
98a	-5.6605	105a	0.1844	5.21
99a	-5.4147	105a	0.1844	1.8
99a	-5.4147	107a	0.4375	2.14
100a	-5.2516	105a	0.1844	2.76
100a	-5.2516	106a	0.2766	1.15
100a	-5.2516	107a	0.4375	10.68
100a	-5.2516	108a	0.5033	5.54
100a	-5.2516	109a	0.5851	1.59

Warning: Σc²_i < 50 %

63 singlet∆E (eV): 5.22Osc. strength : 7.46E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-5.2516	108a	0.5033	4.01
100a	-5.2516	109a	0.5851	5.48
101a	-4.7435	112a	0.8577	1.01
102a	-4.7061	111a	0.7935	4.6
102a	-4.7061	112a	0.8577	18.94
102a	-4.7061	113a	0.9270	6.98
102a	-4.7061	114a	1.0198	2.07
102a	-4.7061	115a	1.0827	11.35
102a	-4.7061	116a	1.1527	3.82
102a	-4.7061	117a	1.2079	13.08

64 singlet∆E (eV): 5.23Osc. strength : 7.69E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-5.4147	107a	0.4375	1.46
99a	-5.4147	110a	0.6206	1.5
99a	-5.4147	111a	0.7935	1.16
100a	-5.2516	108a	0.5033	19.47
100a	-5.2516	109a	0.5851	22.25
100a	-5.2516	110a	0.6206	1.47
100a	-5.2516	111a	0.7935	2.3
102a	-4.7061	112a	0.8577	2.44
102a	-4.7061	113a	0.9270	2.06
102a	-4.7061	115a	1.0827	3.89

65 singlet∆E (eV): 5.24Osc. strength : 4.71E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.0885	106a	0.2766	2.03
95a	-5.9722	106a	0.2766	2.03
96a	-5.8756	105a	0.1844	2.32
96a	-5.8756	106a	0.2766	6.99
97a	-5.8002	106a	0.2766	10.64
98a	-5.6605	105a	0.1844	1.05
98a	-5.6605	106a	0.2766	6.07
98a	-5.6605	110a	0.6206	1.97
99a	-5.4147	106a	0.2766	1.68
99a	-5.4147	110a	0.6206	1.39

Warning: Σc²_i < 50 %

66 singlet∆E (eV): 5.25Osc. strength : 9.95E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.8756	105a	0.1844	1.54
97a	-5.8002	105a	0.1844	1.14
98a	-5.6605	106a	0.2766	1.74
99a	-5.4147	109a	0.5851	2.12
100a	-5.2516	108a	0.5033	15.28
100a	-5.2516	109a	0.5851	17.12
100a	-5.2516	110a	0.6206	29.66
103a	-4.6846	112a	0.8577	1.16
103a	-4.6846	113a	0.9270	4.52
103a	-4.6846	120a	1.3634	3.35

67 singlet∆E (eV): 5.26Osc. strength : 1.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.8756	106a	0.2766	3.95
97a	-5.8002	106a	0.2766	2.32
99a	-5.4147	105a	0.1844	2.52
99a	-5.4147	107a	0.4375	1.32
99a	-5.4147	109a	0.5851	1.16
100a	-5.2516	107a	0.4375	1.96
100a	-5.2516	108a	0.5033	4.25
100a	-5.2516	109a	0.5851	3.43
100a	-5.2516	110a	0.6206	23.36
101a	-4.7435	113a	0.9270	5.55

Warning: Σc²_i < 50 %

68 singlet∆E (eV): 5.27Osc. strength : 3.26E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-5.9722	105a	0.1844	1.18
99a	-5.4147	108a	0.5033	1.48
100a	-5.2516	110a	0.6206	7.69
101a	-4.7435	107a	0.4375	1.46
101a	-4.7435	109a	0.5851	1.09
101a	-4.7435	111a	0.7935	1.47
101a	-4.7435	113a	0.9270	24.86
101a	-4.7435	114a	1.0198	13.71
101a	-4.7435	116a	1.1527	2.94
101a	-4.7435	118a	1.2309	6.53

69 singlet∆E (eV): 5.28Osc. strength : 6.61E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-5.9722	105a	0.1844	1.29
96a	-5.8756	105a	0.1844	3.94
97a	-5.8002	105a	0.1844	2.88
97a	-5.8002	106a	0.2766	3.98
97a	-5.8002	107a	0.4375	1.25
98a	-5.6605	106a	0.2766	1.81
99a	-5.4147	105a	0.1844	2.53
99a	-5.4147	107a	0.4375	2.4
99a	-5.4147	108a	0.5033	5.51
100a	-5.2516	110a	0.6206	1.02

Warning: Σc²_i < 50 %

70 singlet∆E (eV): 5.29Osc. strength : 1.75E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-5.9722	105a	0.1844	4.98
96a	-5.8756	105a	0.1844	14.28
96a	-5.8756	107a	0.4375	1.01
97a	-5.8002	105a	0.1844	1.26
97a	-5.8002	106a	0.2766	2.82
97a	-5.8002	107a	0.4375	2.6
98a	-5.6605	107a	0.4375	1.39
98a	-5.6605	108a	0.5033	2.51
99a	-5.4147	107a	0.4375	3.58
99a	-5.4147	109a	0.5851	18.79

71 singlet∆E (eV): 5.29Osc. strength : 4.41E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.8756	106a	0.2766	1.48
97a	-5.8002	105a	0.1844	7.48
98a	-5.6605	105a	0.1844	1.13
99a	-5.4147	105a	0.1844	2.54
99a	-5.4147	107a	0.4375	15.31
99a	-5.4147	108a	0.5033	7.05
99a	-5.4147	109a	0.5851	4.49
100a	-5.2516	110a	0.6206	4.73
100a	-5.2516	112a	0.8577	1.47
102a	-4.7061	111a	0.7935	2.18

Warning: Σc²_i < 50 %

72 singlet∆E (eV): 5.30Osc. strength : 2.07E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.8756	105a	0.1844	2.69
97a	-5.8002	105a	0.1844	3.15
99a	-5.4147	107a	0.4375	7.09
99a	-5.4147	109a	0.5851	20.74
99a	-5.4147	110a	0.6206	5.23
99a	-5.4147	111a	0.7935	1.98
99a	-5.4147	112a	0.8577	1.74
99a	-5.4147	116a	1.1527	1.11
100a	-5.2516	109a	0.5851	4.71
100a	-5.2516	111a	0.7935	5.6

73 singlet∆E (eV): 5.31Osc. strength : 2.66E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.8756	105a	0.1844	2.65
96a	-5.8756	106a	0.2766	1.71
99a	-5.4147	108a	0.5033	1.28
100a	-5.2516	113a	0.9270	1.67
101a	-4.7435	113a	0.9270	3.48
101a	-4.7435	116a	1.1527	1.1
103a	-4.6846	116a	1.1527	1.16
103a	-4.6846	119a	1.3296	32.16
103a	-4.6846	120a	1.3634	2.43
103a	-4.6846	121a	1.5323	2.59

74 singlet∆E (eV): 5.32Osc. strength : 3.95E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.8756	105a	0.1844	3.96
97a	-5.8002	105a	0.1844	2.95
97a	-5.8002	106a	0.2766	1.04
99a	-5.4147	107a	0.4375	1.83
99a	-5.4147	108a	0.5033	2.09
99a	-5.4147	110a	0.6206	2.86
101a	-4.7435	112a	0.8577	3.28
101a	-4.7435	113a	0.9270	29.18
101a	-4.7435	114a	1.0198	1.87
101a	-4.7435	115a	1.0827	12.06

75 singlet∆E (eV): 5.32Osc. strength : 8.78E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.0885	105a	0.1844	1.15
95a	-5.9722	105a	0.1844	2.27
96a	-5.8756	105a	0.1844	1.26
97a	-5.8002	105a	0.1844	4.82
97a	-5.8002	106a	0.2766	1.13
98a	-5.6605	108a	0.5033	2.58
98a	-5.6605	110a	0.6206	1.02
99a	-5.4147	108a	0.5033	31.74
99a	-5.4147	109a	0.5851	1.26
99a	-5.4147	110a	0.6206	8.68

76 singlet∆E (eV): 5.33Osc. strength : 1.08E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.8756	105a	0.1844	10.69
97a	-5.8002	106a	0.2766	2.45
99a	-5.4147	109a	0.5851	2.44
99a	-5.4147	110a	0.6206	2.41
100a	-5.2516	112a	0.8577	1.04
103a	-4.6846	111a	0.7935	1.19
103a	-4.6846	114a	1.0198	5.43
103a	-4.6846	116a	1.1527	4.59
103a	-4.6846	117a	1.2079	2.95
103a	-4.6846	118a	1.2309	1.04

Warning: Σc²_i < 50 %

77 singlet∆E (eV): 5.34Osc. strength : 8.56E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-5.9722	105a	0.1844	1.78
96a	-5.8756	105a	0.1844	3.09
96a	-5.8756	106a	0.2766	3.15
97a	-5.8002	106a	0.2766	2.57
99a	-5.4147	107a	0.4375	1.02
99a	-5.4147	109a	0.5851	7.77
99a	-5.4147	110a	0.6206	11.36
99a	-5.4147	111a	0.7935	3.16
100a	-5.2516	110a	0.6206	6.14
101a	-4.7435	114a	1.0198	1.11

Warning: Σc²_i < 50 %

78 singlet∆E (eV): 5.35Osc. strength : 5.68E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.0885	105a	0.1844	1.29
95a	-5.9722	105a	0.1844	9.82
95a	-5.9722	106a	0.2766	2.06
96a	-5.8756	105a	0.1844	9.12
96a	-5.8756	106a	0.2766	6.96
98a	-5.6605	108a	0.5033	3.01
98a	-5.6605	110a	0.6206	1.04
99a	-5.4147	110a	0.6206	21.47
100a	-5.2516	110a	0.6206	2.15
102a	-4.7061	114a	1.0198	1.5

79 singlet∆E (eV): 5.36Osc. strength : 3.87E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.0885	107a	0.4375	1.14
94a	-6.0832	106a	0.2766	2.57
95a	-5.9722	105a	0.1844	3.26
95a	-5.9722	106a	0.2766	2.3
96a	-5.8756	105a	0.1844	4.88
96a	-5.8756	106a	0.2766	20.32
96a	-5.8756	108a	0.5033	2.27
97a	-5.8002	106a	0.2766	14.32
98a	-5.6605	107a	0.4375	2.79
98a	-5.6605	108a	0.5033	1.67

80 singlet∆E (eV): 5.37Osc. strength : 9.23E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-5.9722	105a	0.1844	6.66
96a	-5.8756	106a	0.2766	1.78
98a	-5.6605	108a	0.5033	4.55
99a	-5.4147	109a	0.5851	2.63
99a	-5.4147	111a	0.7935	3.87
99a	-5.4147	112a	0.8577	2.36
100a	-5.2516	108a	0.5033	1.54
100a	-5.2516	111a	0.7935	1.3
100a	-5.2516	112a	0.8577	1.83
100a	-5.2516	117a	1.2079	1.1

Warning: Σc²_i < 50 %

81 singlet∆E (eV): 5.38Osc. strength : 1.18E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.0885	106a	0.2766	4.69
94a	-6.0832	105a	0.1844	3.23
94a	-6.0832	106a	0.2766	1.1
95a	-5.9722	106a	0.2766	5.16
96a	-5.8756	107a	0.4375	1.71
97a	-5.8002	106a	0.2766	13.3
97a	-5.8002	107a	0.4375	1.15
98a	-5.6605	106a	0.2766	1.51
98a	-5.6605	107a	0.4375	1.96
98a	-5.6605	109a	0.5851	1.85

Warning: Σc²_i < 50 %

82 singlet∆E (eV): 5.39Osc. strength : 4.55E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.0832	105a	0.1844	2.02
96a	-5.8756	105a	0.1844	1.36
96a	-5.8756	111a	0.7935	1.07
96a	-5.8756	112a	0.8577	1.12
99a	-5.4147	110a	0.6206	1.25
99a	-5.4147	111a	0.7935	3.05
99a	-5.4147	112a	0.8577	1.01
100a	-5.2516	109a	0.5851	1.23
100a	-5.2516	111a	0.7935	2.24
100a	-5.2516	117a	1.2079	1.11

Warning: Σc²_i < 50 %

83 singlet∆E (eV): 5.40Osc. strength : 8.20E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.0885	106a	0.2766	1.18
95a	-5.9722	105a	0.1844	1.45
95a	-5.9722	106a	0.2766	1.84
97a	-5.8002	105a	0.1844	3.04
98a	-5.6605	108a	0.5033	1.79
99a	-5.4147	108a	0.5033	7.91
99a	-5.4147	109a	0.5851	4.24
99a	-5.4147	110a	0.6206	14.9
99a	-5.4147	116a	1.1527	1.29
100a	-5.2516	109a	0.5851	3.17

Warning: Σc²_i < 50 %

84 singlet∆E (eV): 5.40Osc. strength : 6.45E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.0885	105a	0.1844	3.02
93a	-6.0885	106a	0.2766	2.34
94a	-6.0832	106a	0.2766	1.55
95a	-5.9722	106a	0.2766	2.79
95a	-5.9722	107a	0.4375	1.36
97a	-5.8002	106a	0.2766	8.36
98a	-5.6605	106a	0.2766	1.15
98a	-5.6605	109a	0.5851	4.11
99a	-5.4147	108a	0.5033	2.21
99a	-5.4147	109a	0.5851	5.76

Warning: Σc²_i < 50 %

85 singlet∆E (eV): 5.41Osc. strength : 3.45E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.0885	111a	0.7935	1.1
95a	-5.9722	106a	0.2766	4.88
96a	-5.8756	106a	0.2766	1.27
97a	-5.8002	106a	0.2766	1.64
98a	-5.6605	111a	0.7935	1.85
98a	-5.6605	112a	0.8577	1.18
99a	-5.4147	109a	0.5851	3.17
99a	-5.4147	110a	0.6206	1.78
100a	-5.2516	111a	0.7935	1.25
101a	-4.7435	111a	0.7935	1.15

Warning: Σc²_i < 50 %

86 singlet∆E (eV): 5.41Osc. strength : 4.84E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.0885	105a	0.1844	1.83
93a	-6.0885	106a	0.2766	1.16
94a	-6.0832	105a	0.1844	2.34
95a	-5.9722	106a	0.2766	1.92
96a	-5.8756	107a	0.4375	1.25
97a	-5.8002	106a	0.2766	1.7
98a	-5.6605	107a	0.4375	1.5
99a	-5.4147	108a	0.5033	1.05
99a	-5.4147	109a	0.5851	2.95
99a	-5.4147	110a	0.6206	3.54

Warning: Σc²_i < 50 %

87 singlet∆E (eV): 5.42Osc. strength : 5.64E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.0885	105a	0.1844	1.95
95a	-5.9722	105a	0.1844	7.74
98a	-5.6605	108a	0.5033	3.22
99a	-5.4147	108a	0.5033	8.22
99a	-5.4147	110a	0.6206	3.29
99a	-5.4147	111a	0.7935	3.22
100a	-5.2516	111a	0.7935	1.27
101a	-4.7435	116a	1.1527	1.23
102a	-4.7061	115a	1.0827	10.79
102a	-4.7061	119a	1.3296	7.67

Warning: Σc²_i < 50 %

88 singlet∆E (eV): 5.43Osc. strength : 1.97E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.0885	111a	0.7935	1.27
93a	-6.0885	112a	0.8577	1.3
94a	-6.0832	105a	0.1844	1.9
94a	-6.0832	111a	0.7935	1.99
94a	-6.0832	112a	0.8577	1.69
95a	-5.9722	111a	0.7935	1.06
96a	-5.8756	105a	0.1844	4.01
96a	-5.8756	106a	0.2766	3.55
96a	-5.8756	111a	0.7935	1.38
96a	-5.8756	112a	0.8577	1.46

Warning: Σc²_i < 50 %

89 singlet∆E (eV): 5.45Osc. strength : 1.48E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.0885	105a	0.1844	8.15
94a	-6.0832	105a	0.1844	18.37
94a	-6.0832	108a	0.5033	1.18
95a	-5.9722	105a	0.1844	3.56
95a	-5.9722	107a	0.4375	2.14
95a	-5.9722	108a	0.5033	1.22
96a	-5.8756	106a	0.2766	1.47
96a	-5.8756	108a	0.5033	1.27
96a	-5.8756	110a	0.6206	1.1
97a	-5.8002	106a	0.2766	1.03

Warning: Σc²_i < 50 %

90 singlet∆E (eV): 5.46Osc. strength : 2.51E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.0885	105a	0.1844	12.24
95a	-5.9722	105a	0.1844	3.29
95a	-5.9722	107a	0.4375	2.94
96a	-5.8756	107a	0.4375	1.48
98a	-5.6605	107a	0.4375	11.64
101a	-4.7435	115a	1.0827	2.8
101a	-4.7435	117a	1.2079	13.15
101a	-4.7435	118a	1.2309	2.23
101a	-4.7435	119a	1.3296	13.99
101a	-4.7435	121a	1.5323	3.14

91 singlet∆E (eV): 5.48Osc. strength : 2.33E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	105a	0.1844	1.51
95a	-5.9722	105a	0.1844	1.9
95a	-5.9722	106a	0.2766	1.58
98a	-5.6605	107a	0.4375	19.49
98a	-5.6605	108a	0.5033	6.89
98a	-5.6605	109a	0.5851	1.41
98a	-5.6605	110a	0.6206	1.07
99a	-5.4147	108a	0.5033	2.41
99a	-5.4147	112a	0.8577	2.19
100a	-5.2516	111a	0.7935	5.13

Warning: Σc²_i < 50 %

92 singlet∆E (eV): 5.48Osc. strength : 4.99E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.0832	105a	0.1844	1.21
95a	-5.9722	105a	0.1844	1.59
96a	-5.8756	106a	0.2766	1.4
97a	-5.8002	107a	0.4375	1.3
98a	-5.6605	107a	0.4375	4.4
100a	-5.2516	111a	0.7935	3.13
100a	-5.2516	114a	1.0198	1.05
100a	-5.2516	117a	1.2079	1.19
101a	-4.7435	115a	1.0827	1.5
101a	-4.7435	117a	1.2079	10.58

Warning: Σc²_i < 50 %

93 singlet∆E (eV): 5.50Osc. strength : 8.56E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.0832	105a	0.1844	1.24
98a	-5.6605	107a	0.4375	13.94
102a	-4.7061	118a	1.2309	1.06
103a	-4.6846	118a	1.2309	10.95
103a	-4.6846	119a	1.3296	1.78
103a	-4.6846	122a	1.6237	1.16
104a	-4.2735	122a	1.6237	3.1
104a	-4.2735	124a	1.7119	14.89
104a	-4.2735	125a	1.7612	22.71
104a	-4.2735	126a	1.9172	1.05

94 singlet∆E (eV): 5.51Osc. strength : 9.48E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	106a	0.2766	4.18
93a	-6.0885	105a	0.1844	6.13
93a	-6.0885	106a	0.2766	7.67
94a	-6.0832	105a	0.1844	4.64
94a	-6.0832	117a	1.2079	1.11
95a	-5.9722	105a	0.1844	3.26
95a	-5.9722	106a	0.2766	7.51
95a	-5.9722	111a	0.7935	1.32
96a	-5.8756	106a	0.2766	2.27
96a	-5.8756	111a	0.7935	4.04

Warning: Σc²_i < 50 %

95 singlet∆E (eV): 5.52Osc. strength : 5.48E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.0885	105a	0.1844	4.06
93a	-6.0885	106a	0.2766	1.2
94a	-6.0832	105a	0.1844	4.31
95a	-5.9722	105a	0.1844	1.39
95a	-5.9722	107a	0.4375	1.32
96a	-5.8756	107a	0.4375	3.69
98a	-5.6605	107a	0.4375	1.53
98a	-5.6605	109a	0.5851	3.42
99a	-5.4147	111a	0.7935	4.02
100a	-5.2516	111a	0.7935	1.17

Warning: Σc²_i < 50 %

96 singlet∆E (eV): 5.52Osc. strength : 9.66E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	106a	0.2766	3.19
93a	-6.0885	106a	0.2766	8.78
93a	-6.0885	111a	0.7935	1.08
94a	-6.0832	105a	0.1844	2.46
95a	-5.9722	106a	0.2766	1.32
96a	-5.8756	106a	0.2766	3.06
96a	-5.8756	107a	0.4375	2.44
96a	-5.8756	109a	0.5851	2.4
96a	-5.8756	117a	1.2079	2.2
97a	-5.8002	107a	0.4375	2.02

Warning: Σc²_i < 50 %

97 singlet∆E (eV): 5.53Osc. strength : 1.92E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.0885	106a	0.2766	2
94a	-6.0832	105a	0.1844	3.26
95a	-5.9722	106a	0.2766	9.65
97a	-5.8002	105a	0.1844	1.04
97a	-5.8002	109a	0.5851	1.1
98a	-5.6605	109a	0.5851	10.6
98a	-5.6605	110a	0.6206	1.91
99a	-5.4147	107a	0.4375	1.23
99a	-5.4147	111a	0.7935	1.7
99a	-5.4147	113a	0.9270	1.55

Warning: Σc²_i < 50 %

98 singlet∆E (eV): 5.55Osc. strength : 6.97E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	105a	0.1844	1.99
93a	-6.0885	105a	0.1844	1.03
93a	-6.0885	106a	0.2766	1.92
94a	-6.0832	106a	0.2766	6.38
95a	-5.9722	106a	0.2766	10.89
96a	-5.8756	105a	0.1844	2.58
96a	-5.8756	106a	0.2766	3.9
96a	-5.8756	107a	0.4375	3.13
96a	-5.8756	108a	0.5033	1.34
97a	-5.8002	107a	0.4375	10.66

Warning: Σc²_i < 50 %

99 singlet∆E (eV): 5.57Osc. strength : 1.43E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.0885	106a	0.2766	3.6
94a	-6.0832	106a	0.2766	11.93
95a	-5.9722	105a	0.1844	1.8
95a	-5.9722	107a	0.4375	1.24
96a	-5.8756	106a	0.2766	2.91
96a	-5.8756	107a	0.4375	2.33
97a	-5.8002	105a	0.1844	2.48
97a	-5.8002	109a	0.5851	1.72
98a	-5.6605	108a	0.5033	3.39
98a	-5.6605	109a	0.5851	18.59

Warning: Σc²_i < 50 %

100 singlet∆E (eV): 5.57Osc. strength : 1.04E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	105a	0.1844	1.73
93a	-6.0885	105a	0.1844	5.37
93a	-6.0885	106a	0.2766	1.23
94a	-6.0832	105a	0.1844	1.77
94a	-6.0832	106a	0.2766	1.82
95a	-5.9722	105a	0.1844	2.96
95a	-5.9722	106a	0.2766	5.74
96a	-5.8756	106a	0.2766	2.19
96a	-5.8756	107a	0.4375	2.93
97a	-5.8002	108a	0.5033	1.31

Warning: Σc²_i < 50 %

101 singlet∆E (eV): 5.57Osc. strength : 9.78E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	105a	0.1844	1.18
93a	-6.0885	105a	0.1844	1.3
94a	-6.0832	106a	0.2766	1.11
95a	-5.9722	106a	0.2766	2.47
96a	-5.8756	107a	0.4375	1.94
98a	-5.6605	107a	0.4375	4.79
98a	-5.6605	108a	0.5033	8.08
98a	-5.6605	109a	0.5851	1.73
98a	-5.6605	110a	0.6206	3.34
99a	-5.4147	108a	0.5033	2.87

Warning: Σc²_i < 50 %

102 singlet∆E (eV): 5.58Osc. strength : 4.60E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-5.2516	115a	1.0827	1.18
101a	-4.7435	113a	0.9270	2.48
101a	-4.7435	114a	1.0198	1.78
101a	-4.7435	115a	1.0827	5.4
101a	-4.7435	117a	1.2079	6.05
101a	-4.7435	118a	1.2309	1.38
101a	-4.7435	119a	1.3296	3.7
101a	-4.7435	120a	1.3634	13.56
101a	-4.7435	121a	1.5323	4.87
101a	-4.7435	125a	1.7612	2.92

Warning: Σc²_i < 50 %

103 singlet∆E (eV): 5.59Osc. strength : 3.43E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.0832	106a	0.2766	1.5
97a	-5.8002	109a	0.5851	1.42
98a	-5.6605	110a	0.6206	3.21
100a	-5.2516	112a	0.8577	1.7
100a	-5.2516	113a	0.9270	1.12
101a	-4.7435	114a	1.0198	1.39
101a	-4.7435	115a	1.0827	2.7
101a	-4.7435	116a	1.1527	7.99
101a	-4.7435	117a	1.2079	4.17
101a	-4.7435	119a	1.3296	15.61

Warning: Σc²_i < 50 %

104 singlet∆E (eV): 5.60Osc. strength : 2.81E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.0832	106a	0.2766	1.88
97a	-5.8002	109a	0.5851	1.01
97a	-5.8002	110a	0.6206	1.67
98a	-5.6605	109a	0.5851	2.09
98a	-5.6605	110a	0.6206	4.27
99a	-5.4147	112a	0.8577	1.39
100a	-5.2516	114a	1.0198	1.04
100a	-5.2516	116a	1.1527	1.94
101a	-4.7435	120a	1.3634	1.53
102a	-4.7061	120a	1.3634	8.56

Warning: Σc²_i < 50 %

105 singlet∆E (eV): 5.60Osc. strength : 3.50E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	105a	0.1844	2.33
94a	-6.0832	106a	0.2766	4.29
94a	-6.0832	107a	0.4375	1.15
95a	-5.9722	106a	0.2766	2.05
97a	-5.8002	105a	0.1844	1.05
97a	-5.8002	107a	0.4375	1.01
97a	-5.8002	109a	0.5851	2.44
97a	-5.8002	110a	0.6206	1.26
98a	-5.6605	107a	0.4375	1.39
98a	-5.6605	108a	0.5033	2.41

Warning: Σc²_i < 50 %

106 singlet∆E (eV): 5.62Osc. strength : 2.62E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.0885	105a	0.1844	1.63
96a	-5.8756	109a	0.5851	1.62
97a	-5.8002	105a	0.1844	1.02
97a	-5.8002	110a	0.6206	1.44
98a	-5.6605	108a	0.5033	3.5
98a	-5.6605	109a	0.5851	6.93
98a	-5.6605	110a	0.6206	8.22
99a	-5.4147	111a	0.7935	1.55
100a	-5.2516	112a	0.8577	1.43
100a	-5.2516	113a	0.9270	3.25

Warning: Σc²_i < 50 %

107 singlet∆E (eV): 5.62Osc. strength : 2.27E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	105a	0.1844	6.22
92a	-6.2645	107a	0.4375	1.13
93a	-6.0885	105a	0.1844	1.92
94a	-6.0832	106a	0.2766	1.04
94a	-6.0832	107a	0.4375	1.95
95a	-5.9722	106a	0.2766	1.54
96a	-5.8756	107a	0.4375	2.9
97a	-5.8002	105a	0.1844	1
97a	-5.8002	107a	0.4375	1.71
97a	-5.8002	108a	0.5033	6.63

Warning: Σc²_i < 50 %

108 singlet∆E (eV): 5.63Osc. strength : 2.50E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	105a	0.1844	2.29
97a	-5.8002	107a	0.4375	2.43
97a	-5.8002	109a	0.5851	3.8
99a	-5.4147	113a	0.9270	1.48
100a	-5.2516	112a	0.8577	1.35
100a	-5.2516	113a	0.9270	1.06
102a	-4.7061	117a	1.2079	2.02
102a	-4.7061	119a	1.3296	22.35
102a	-4.7061	120a	1.3634	14.41
102a	-4.7061	122a	1.6237	16.99

109 singlet∆E (eV): 5.64Osc. strength : 6.50E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	105a	0.1844	1.41
95a	-5.9722	105a	0.1844	3.58
96a	-5.8756	105a	0.1844	1.88
96a	-5.8756	107a	0.4375	1.62
98a	-5.6605	108a	0.5033	4.8
98a	-5.6605	109a	0.5851	4.48
98a	-5.6605	110a	0.6206	1.26
99a	-5.4147	111a	0.7935	6.19
99a	-5.4147	112a	0.8577	4.35
99a	-5.4147	113a	0.9270	1.11

Warning: Σc²_i < 50 %

110 singlet∆E (eV): 5.65Osc. strength : 1.65E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-5.8002	107a	0.4375	1.04
97a	-5.8002	108a	0.5033	1.23
97a	-5.8002	109a	0.5851	2.32
99a	-5.4147	111a	0.7935	5.7
99a	-5.4147	112a	0.8577	13.04
99a	-5.4147	113a	0.9270	1.66
100a	-5.2516	112a	0.8577	1.22
100a	-5.2516	113a	0.9270	2.73
100a	-5.2516	115a	1.0827	1.2
100a	-5.2516	116a	1.1527	1.09

Warning: Σc²_i < 50 %

111 singlet∆E (eV): 5.65Osc. strength : 3.89E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	105a	0.1844	1.99
94a	-6.0832	106a	0.2766	2.72
96a	-5.8756	107a	0.4375	1.03
96a	-5.8756	109a	0.5851	1.02
97a	-5.8002	107a	0.4375	2.54
97a	-5.8002	108a	0.5033	5.14
97a	-5.8002	109a	0.5851	11.16
98a	-5.6605	111a	0.7935	2.44
98a	-5.6605	113a	0.9270	1.63
99a	-5.4147	112a	0.8577	4.42

Warning: Σc²_i < 50 %

112 singlet∆E (eV): 5.66Osc. strength : 2.90E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	105a	0.1844	1.3
92a	-6.2645	107a	0.4375	1.32
92a	-6.2645	111a	0.7935	1.31
92a	-6.2645	112a	0.8577	1.34
94a	-6.0832	105a	0.1844	4.05
94a	-6.0832	107a	0.4375	2.42
94a	-6.0832	111a	0.7935	1.77
94a	-6.0832	112a	0.8577	1.06
95a	-5.9722	105a	0.1844	1.26
97a	-5.8002	107a	0.4375	11.73

Warning: Σc²_i < 50 %

113 singlet∆E (eV): 5.67Osc. strength : 2.36E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	105a	0.1844	2.34
93a	-6.0885	105a	0.1844	1.71
94a	-6.0832	106a	0.2766	1.96
96a	-5.8756	107a	0.4375	2.13
97a	-5.8002	107a	0.4375	3.26
97a	-5.8002	109a	0.5851	5.77
97a	-5.8002	110a	0.6206	3.44
97a	-5.8002	112a	0.8577	1.09
98a	-5.6605	108a	0.5033	2.35
98a	-5.6605	109a	0.5851	2.06

Warning: Σc²_i < 50 %

114 singlet∆E (eV): 5.68Osc. strength : 3.64E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	105a	0.1844	2.95
97a	-5.8002	109a	0.5851	6.09
97a	-5.8002	110a	0.6206	7.32
97a	-5.8002	111a	0.7935	1.49
98a	-5.6605	110a	0.6206	3.58
99a	-5.4147	112a	0.8577	1.41
99a	-5.4147	115a	1.0827	1.05
99a	-5.4147	117a	1.2079	1.66
100a	-5.2516	112a	0.8577	2.44
100a	-5.2516	115a	1.0827	4.65

Warning: Σc²_i < 50 %

115 singlet∆E (eV): 5.69Osc. strength : 3.66E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	105a	0.1844	1.07
93a	-6.0885	105a	0.1844	2.61
94a	-6.0832	105a	0.1844	4.42
97a	-5.8002	108a	0.5033	5.46
97a	-5.8002	110a	0.6206	1.84
97a	-5.8002	112a	0.8577	1.03
98a	-5.6605	110a	0.6206	2.36
98a	-5.6605	111a	0.7935	1.47
99a	-5.4147	111a	0.7935	3.15
99a	-5.4147	112a	0.8577	3.43

Warning: Σc²_i < 50 %

116 singlet∆E (eV): 5.70Osc. strength : 3.24E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.0885	105a	0.1844	2.14
93a	-6.0885	106a	0.2766	1.17
95a	-5.9722	108a	0.5033	1.4
96a	-5.8756	106a	0.2766	1.62
96a	-5.8756	110a	0.6206	2.37
96a	-5.8756	111a	0.7935	1.4
97a	-5.8002	105a	0.1844	1.23
97a	-5.8002	108a	0.5033	12.07
97a	-5.8002	110a	0.6206	14.11
97a	-5.8002	116a	1.1527	1.03

Warning: Σc²_i < 50 %

117 singlet∆E (eV): 5.71Osc. strength : 1.08E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	105a	0.1844	4.34
94a	-6.0832	105a	0.1844	6.49
95a	-5.9722	105a	0.1844	2.15
95a	-5.9722	106a	0.2766	3.48
95a	-5.9722	108a	0.5033	1.13
96a	-5.8756	107a	0.4375	1.15
96a	-5.8756	108a	0.5033	1.18
97a	-5.8002	107a	0.4375	8.68
97a	-5.8002	110a	0.6206	3.08
98a	-5.6605	111a	0.7935	6.55

Warning: Σc²_i < 50 %

118 singlet∆E (eV): 5.71Osc. strength : 5.83E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	105a	0.1844	1.33
93a	-6.0885	106a	0.2766	1.07
95a	-5.9722	105a	0.1844	2.62
95a	-5.9722	107a	0.4375	2.03
96a	-5.8756	105a	0.1844	1.34
96a	-5.8756	107a	0.4375	1.75
96a	-5.8756	110a	0.6206	1.16
97a	-5.8002	107a	0.4375	7.98
97a	-5.8002	108a	0.5033	12.85
97a	-5.8002	110a	0.6206	7.66

Warning: Σc²_i < 50 %

119 singlet∆E (eV): 5.72Osc. strength : 2.95E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.0832	105a	0.1844	1.04
96a	-5.8756	110a	0.6206	1.3
97a	-5.8002	107a	0.4375	1.84
97a	-5.8002	108a	0.5033	1.62
97a	-5.8002	109a	0.5851	1.66
97a	-5.8002	110a	0.6206	4.99
100a	-5.2516	114a	1.0198	4.85
100a	-5.2516	115a	1.0827	5.64
100a	-5.2516	116a	1.1527	2.87
100a	-5.2516	117a	1.2079	1.94

Warning: Σc²_i < 50 %

120 singlet∆E (eV): 5.73Osc. strength : 1.65E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	106a	0.2766	3.64
93a	-6.0885	105a	0.1844	1.07
93a	-6.0885	106a	0.2766	10.3
94a	-6.0832	105a	0.1844	1.38
94a	-6.0832	106a	0.2766	7.56
94a	-6.0832	107a	0.4375	1.57
95a	-5.9722	107a	0.4375	1.41
96a	-5.8756	106a	0.2766	1.29
96a	-5.8756	107a	0.4375	1.99
96a	-5.8756	108a	0.5033	3.74

Warning: Σc²_i < 50 %

121 singlet∆E (eV): 5.73Osc. strength : 3.59E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	105a	0.1844	2.41
92a	-6.2645	106a	0.2766	2.28
93a	-6.0885	105a	0.1844	1.56
93a	-6.0885	106a	0.2766	4.67
93a	-6.0885	109a	0.5851	1.29
94a	-6.0832	106a	0.2766	2.66
94a	-6.0832	107a	0.4375	2.11
94a	-6.0832	109a	0.5851	1.08
94a	-6.0832	117a	1.2079	1.08
95a	-5.9722	105a	0.1844	1.44

Warning: Σc²_i < 50 %

122 singlet∆E (eV): 5.74Osc. strength : 8.82E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	105a	0.1844	5.08
92a	-6.2645	106a	0.2766	6.44
93a	-6.0885	106a	0.2766	2.5
94a	-6.0832	106a	0.2766	9.29
95a	-5.9722	107a	0.4375	1.15
96a	-5.8756	108a	0.5033	1.58
96a	-5.8756	109a	0.5851	8.4
97a	-5.8002	109a	0.5851	2.9
97a	-5.8002	110a	0.6206	2.34
99a	-5.4147	114a	1.0198	2.31

Warning: Σc²_i < 50 %

123 singlet∆E (eV): 5.75Osc. strength : 1.23E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	105a	0.1844	2.15
93a	-6.0885	105a	0.1844	2.58
94a	-6.0832	105a	0.1844	1.96
94a	-6.0832	107a	0.4375	1.48
94a	-6.0832	112a	0.8577	1.03
96a	-5.8756	107a	0.4375	6.61
96a	-5.8756	111a	0.7935	2.35
97a	-5.8002	109a	0.5851	1.06
97a	-5.8002	110a	0.6206	2.13
99a	-5.4147	113a	0.9270	1.63

Warning: Σc²_i < 50 %

124 singlet∆E (eV): 5.75Osc. strength : 1.69E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	105a	0.1844	1.15
92a	-6.2645	106a	0.2766	2.55
92a	-6.2645	111a	0.7935	1.02
96a	-5.8756	109a	0.5851	6.25
96a	-5.8756	110a	0.6206	1.1
96a	-5.8756	120a	1.3634	1.38
97a	-5.8002	108a	0.5033	4.86
97a	-5.8002	110a	0.6206	5.87
98a	-5.6605	111a	0.7935	1.54
99a	-5.4147	113a	0.9270	11.3

Warning: Σc²_i < 50 %

125 singlet∆E (eV): 5.76Osc. strength : 1.56E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	105a	0.1844	2.82
92a	-6.2645	106a	0.2766	2.07
94a	-6.0832	105a	0.1844	2.41
94a	-6.0832	106a	0.2766	3.72
95a	-5.9722	108a	0.5033	1.07
95a	-5.9722	111a	0.7935	1.69
96a	-5.8756	105a	0.1844	1.31
96a	-5.8756	107a	0.4375	15.1
96a	-5.8756	108a	0.5033	8.87
96a	-5.8756	109a	0.5851	7.95

Warning: Σc²_i < 50 %

126 singlet∆E (eV): 5.77Osc. strength : 1.01E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	106a	0.2766	2.35
93a	-6.0885	106a	0.2766	1.66
94a	-6.0832	106a	0.2766	1.64
95a	-5.9722	108a	0.5033	1.42
95a	-5.9722	109a	0.5851	5.18
96a	-5.8756	109a	0.5851	3.08
96a	-5.8756	110a	0.6206	4.22
97a	-5.8002	108a	0.5033	2.77
97a	-5.8002	111a	0.7935	5.41
99a	-5.4147	113a	0.9270	9.21

Warning: Σc²_i < 50 %

127 singlet∆E (eV): 5.77Osc. strength : 3.35E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	106a	0.2766	2.05
93a	-6.0885	106a	0.2766	1.93
95a	-5.9722	107a	0.4375	3.92
95a	-5.9722	109a	0.5851	1.01
96a	-5.8756	109a	0.5851	9.73
97a	-5.8002	107a	0.4375	1.96
97a	-5.8002	109a	0.5851	2.63
97a	-5.8002	110a	0.6206	3.31
99a	-5.4147	111a	0.7935	4.69
99a	-5.4147	113a	0.9270	1.18

Warning: Σc²_i < 50 %

128 singlet∆E (eV): 5.77Osc. strength : 1.64E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.8756	109a	0.5851	4.36
96a	-5.8756	110a	0.6206	3.71
99a	-5.4147	118a	1.2309	1.13
100a	-5.2516	114a	1.0198	3.99
100a	-5.2516	115a	1.0827	2.48
100a	-5.2516	116a	1.1527	2.59
100a	-5.2516	118a	1.2309	2.98
100a	-5.2516	120a	1.3634	1.26
101a	-4.7435	118a	1.2309	1.08
101a	-4.7435	122a	1.6237	5.78

Warning: Σc²_i < 50 %

129 singlet∆E (eV): 5.78Osc. strength : 1.60E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	105a	0.1844	2.11
92a	-6.2645	106a	0.2766	1.38
94a	-6.0832	105a	0.1844	1.47
95a	-5.9722	107a	0.4375	7.64
95a	-5.9722	108a	0.5033	6.55
95a	-5.9722	110a	0.6206	2.01
96a	-5.8756	107a	0.4375	1.24
96a	-5.8756	108a	0.5033	2.99
96a	-5.8756	110a	0.6206	2.56
96a	-5.8756	111a	0.7935	1.92

Warning: Σc²_i < 50 %

130 singlet∆E (eV): 5.79Osc. strength : 2.70E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	106a	0.2766	5.79
93a	-6.0885	105a	0.1844	1.51
93a	-6.0885	108a	0.5033	1.31
95a	-5.9722	106a	0.2766	1.19
95a	-5.9722	110a	0.6206	1.19
96a	-5.8756	108a	0.5033	15.99
97a	-5.8002	110a	0.6206	1.55
98a	-5.6605	111a	0.7935	2.65
98a	-5.6605	112a	0.8577	5.82
99a	-5.4147	114a	1.0198	1.32

Warning: Σc²_i < 50 %

131 singlet∆E (eV): 5.79Osc. strength : 1.29E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.0885	106a	0.2766	1.14
93a	-6.0885	107a	0.4375	1.8
95a	-5.9722	107a	0.4375	2.43
95a	-5.9722	109a	0.5851	4
96a	-5.8756	110a	0.6206	2.58
97a	-5.8002	108a	0.5033	1.21
97a	-5.8002	109a	0.5851	1.8
98a	-5.6605	111a	0.7935	1.41
99a	-5.4147	113a	0.9270	1.74
99a	-5.4147	114a	1.0198	9.33

Warning: Σc²_i < 50 %

132 singlet∆E (eV): 5.80Osc. strength : 3.55E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	106a	0.2766	1.71
95a	-5.9722	105a	0.1844	1.01
95a	-5.9722	107a	0.4375	1.29
95a	-5.9722	108a	0.5033	2.78
96a	-5.8756	109a	0.5851	6.55
96a	-5.8756	120a	1.3634	1.18
99a	-5.4147	111a	0.7935	1.56
99a	-5.4147	113a	0.9270	7.85
100a	-5.2516	111a	0.7935	1.89
100a	-5.2516	117a	1.2079	26.46

133 singlet∆E (eV): 5.81Osc. strength : 1.47E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.0885	107a	0.4375	5.2
94a	-6.0832	107a	0.4375	1.71
96a	-5.8756	110a	0.6206	1.17
96a	-5.8756	111a	0.7935	6.61
96a	-5.8756	112a	0.8577	3.17
97a	-5.8002	108a	0.5033	2.81
97a	-5.8002	111a	0.7935	3.44
98a	-5.6605	114a	1.0198	1.12
98a	-5.6605	117a	1.2079	4.47
99a	-5.4147	112a	0.8577	4.97

Warning: Σc²_i < 50 %

134 singlet∆E (eV): 5.82Osc. strength : 2.05E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	106a	0.2766	2.85
92a	-6.2645	107a	0.4375	1.14
93a	-6.0885	105a	0.1844	2.53
94a	-6.0832	105a	0.1844	1.99
95a	-5.9722	106a	0.2766	1.4
95a	-5.9722	107a	0.4375	17.72
95a	-5.9722	108a	0.5033	2.01
96a	-5.8756	107a	0.4375	3.14
96a	-5.8756	110a	0.6206	12.71
97a	-5.8002	107a	0.4375	2.2

Warning: Σc²_i < 50 %

135 singlet∆E (eV): 5.82Osc. strength : 3.50E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	106a	0.2766	9.07
93a	-6.0885	108a	0.5033	1.17
94a	-6.0832	105a	0.1844	1.08
94a	-6.0832	106a	0.2766	2.39
95a	-5.9722	108a	0.5033	2.58
96a	-5.8756	107a	0.4375	3.18
96a	-5.8756	108a	0.5033	3.11
96a	-5.8756	109a	0.5851	1.18
96a	-5.8756	110a	0.6206	3.11
97a	-5.8002	108a	0.5033	1.55

Warning: Σc²_i < 50 %

136 singlet∆E (eV): 5.83Osc. strength : 6.47E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	106a	0.2766	2.93
93a	-6.0885	105a	0.1844	2.15
96a	-5.8756	108a	0.5033	5.15
100a	-5.2516	116a	1.1527	1.19
101a	-4.7435	118a	1.2309	9.09
101a	-4.7435	119a	1.3296	1.59
101a	-4.7435	120a	1.3634	1.74
101a	-4.7435	122a	1.6237	18.12
101a	-4.7435	123a	1.6822	4.84
101a	-4.7435	124a	1.7119	1.84

Warning: Σc²_i < 50 %

137 singlet∆E (eV): 5.84Osc. strength : 2.16E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	106a	0.2766	4.84
93a	-6.0885	105a	0.1844	3.54
93a	-6.0885	106a	0.2766	1.65
93a	-6.0885	111a	0.7935	1.74
94a	-6.0832	106a	0.2766	1.36
94a	-6.0832	109a	0.5851	1.02
95a	-5.9722	105a	0.1844	2.21
95a	-5.9722	107a	0.4375	14.51
96a	-5.8756	107a	0.4375	2.85
96a	-5.8756	109a	0.5851	7.25

Warning: Σc²_i < 50 %

138 singlet∆E (eV): 5.85Osc. strength : 1.41E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.0885	105a	0.1844	1.2
93a	-6.0885	108a	0.5033	2.9
94a	-6.0832	108a	0.5033	1.37
95a	-5.9722	105a	0.1844	1.5
95a	-5.9722	107a	0.4375	1.08
95a	-5.9722	108a	0.5033	3.07
96a	-5.8756	105a	0.1844	1.45
96a	-5.8756	107a	0.4375	1.99
96a	-5.8756	108a	0.5033	10.83
96a	-5.8756	115a	1.0827	1.55

Warning: Σc²_i < 50 %

139 singlet∆E (eV): 5.86Osc. strength : 9.53E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	106a	0.2766	3.17
93a	-6.0885	106a	0.2766	1.6
95a	-5.9722	108a	0.5033	5.44
95a	-5.9722	109a	0.5851	2.2
95a	-5.9722	110a	0.6206	2.71
96a	-5.8756	108a	0.5033	8.56
96a	-5.8756	110a	0.6206	1.69
99a	-5.4147	115a	1.0827	2.37
100a	-5.2516	120a	1.3634	2.68
102a	-4.7061	121a	1.5323	7.86

Warning: Σc²_i < 50 %

140 singlet∆E (eV): 5.86Osc. strength : 1.11E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.0885	107a	0.4375	2.39
93a	-6.0885	110a	0.6206	1.32
94a	-6.0832	107a	0.4375	1.56
95a	-5.9722	109a	0.5851	11
96a	-5.8756	108a	0.5033	2.75
98a	-5.6605	111a	0.7935	1.32
98a	-5.6605	112a	0.8577	3.68
99a	-5.4147	114a	1.0198	5.34
100a	-5.2516	115a	1.0827	3.48
100a	-5.2516	119a	1.3296	5.5

Warning: Σc²_i < 50 %

141 singlet∆E (eV): 5.87Osc. strength : 1.93E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.0885	107a	0.4375	4.18
93a	-6.0885	108a	0.5033	1.67
94a	-6.0832	107a	0.4375	4.42
94a	-6.0832	108a	0.5033	1.8
95a	-5.9722	107a	0.4375	2.03
95a	-5.9722	108a	0.5033	3.57
95a	-5.9722	109a	0.5851	7.57
95a	-5.9722	110a	0.6206	2.57
95a	-5.9722	111a	0.7935	1.07
96a	-5.8756	110a	0.6206	7.31

Warning: Σc²_i < 50 %

142 singlet∆E (eV): 5.87Osc. strength : 3.04E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.6967	105a	0.1844	1.84
93a	-6.0885	105a	0.1844	2.13
93a	-6.0885	106a	0.2766	1.53
93a	-6.0885	107a	0.4375	6.07
93a	-6.0885	108a	0.5033	4.86
94a	-6.0832	107a	0.4375	7.39
94a	-6.0832	108a	0.5033	2.41
94a	-6.0832	110a	0.6206	1.58
95a	-5.9722	107a	0.4375	1.63
95a	-5.9722	110a	0.6206	12.27

Warning: Σc²_i < 50 %

143 singlet∆E (eV): 5.88Osc. strength : 1.24E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.0885	107a	0.4375	2.94
95a	-5.9722	108a	0.5033	1.89
95a	-5.9722	110a	0.6206	2.22
98a	-5.6605	115a	1.0827	1.25
99a	-5.4147	108a	0.5033	1.85
99a	-5.4147	115a	1.0827	23.66
99a	-5.4147	116a	1.1527	7.19
99a	-5.4147	117a	1.2079	3.79
99a	-5.4147	118a	1.2309	4.44
99a	-5.4147	119a	1.3296	1.42

144 singlet∆E (eV): 5.89Osc. strength : 2.45E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	105a	0.1844	1.36
94a	-6.0832	106a	0.2766	1.03
95a	-5.9722	108a	0.5033	1.36
95a	-5.9722	109a	0.5851	4.33
95a	-5.9722	112a	0.8577	1.03
96a	-5.8756	110a	0.6206	3.17
96a	-5.8756	119a	1.3296	1.15
97a	-5.8002	110a	0.6206	1.05
97a	-5.8002	111a	0.7935	1.06
97a	-5.8002	112a	0.8577	1.37

Warning: Σc²_i < 50 %

145 singlet∆E (eV): 5.90Osc. strength : 1.26E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.6967	106a	0.2766	1.68
93a	-6.0885	105a	0.1844	1.35
93a	-6.0885	107a	0.4375	5.4
93a	-6.0885	108a	0.5033	1.15
95a	-5.9722	108a	0.5033	2.3
95a	-5.9722	109a	0.5851	15.15
95a	-5.9722	110a	0.6206	2.55
95a	-5.9722	111a	0.7935	1.89
95a	-5.9722	115a	1.0827	1.34
96a	-5.8756	105a	0.1844	1.12

Warning: Σc²_i < 50 %

146 singlet∆E (eV): 5.90Osc. strength : 2.07E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.0885	107a	0.4375	3.03
95a	-5.9722	109a	0.5851	5.76
99a	-5.4147	113a	0.9270	1.05
99a	-5.4147	114a	1.0198	1.96
99a	-5.4147	118a	1.2309	1.49
100a	-5.2516	120a	1.3634	1.74
101a	-4.7435	124a	1.7119	1.19
102a	-4.7061	124a	1.7119	2.21
103a	-4.6846	123a	1.6822	5.4
103a	-4.6846	124a	1.7119	6.84

Warning: Σc²_i < 50 %

147 singlet∆E (eV): 5.91Osc. strength : 1.30E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.0885	107a	0.4375	1.39
93a	-6.0885	109a	0.5851	1.8
94a	-6.0832	107a	0.4375	1.22
95a	-5.9722	110a	0.6206	17.29
95a	-5.9722	111a	0.7935	2.04
97a	-5.8002	113a	0.9270	1.91
97a	-5.8002	117a	1.2079	1.08
98a	-5.6605	111a	0.7935	2.88
99a	-5.4147	114a	1.0198	3.73
100a	-5.2516	114a	1.0198	2.51

Warning: Σc²_i < 50 %

148 singlet∆E (eV): 5.92Osc. strength : 2.76E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	105a	0.1844	1.08
92a	-6.2645	106a	0.2766	4.27
92a	-6.2645	111a	0.7935	1.44
94a	-6.0832	106a	0.2766	1.96
95a	-5.9722	109a	0.5851	1.75
95a	-5.9722	110a	0.6206	1.19
95a	-5.9722	117a	1.2079	1.36
96a	-5.8756	109a	0.5851	7.01
96a	-5.8756	117a	1.2079	2.43
98a	-5.6605	116a	1.1527	1.29

Warning: Σc²_i < 50 %

149 singlet∆E (eV): 5.93Osc. strength : 2.74E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.0885	107a	0.4375	2.55
93a	-6.0885	109a	0.5851	1.04
94a	-6.0832	105a	0.1844	1.02
94a	-6.0832	107a	0.4375	5.01
94a	-6.0832	108a	0.5033	3.39
94a	-6.0832	109a	0.5851	1.42
95a	-5.9722	107a	0.4375	1.83
95a	-5.9722	108a	0.5033	4.19
95a	-5.9722	111a	0.7935	1.79
96a	-5.8756	107a	0.4375	1.81

Warning: Σc²_i < 50 %

150 singlet∆E (eV): 5.93Osc. strength : 5.63E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-5.9722	108a	0.5033	2.46
95a	-5.9722	110a	0.6206	2.59
98a	-5.6605	112a	0.8577	3.08
98a	-5.6605	113a	0.9270	1.85
99a	-5.4147	115a	1.0827	1.29
100a	-5.2516	119a	1.3296	1.56
101a	-4.7435	120a	1.3634	1.49
101a	-4.7435	122a	1.6237	1.3
101a	-4.7435	123a	1.6822	2.58
101a	-4.7435	124a	1.7119	11.51

Warning: Σc²_i < 50 %

151 singlet∆E (eV): 5.94Osc. strength : 1.15E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.0885	107a	0.4375	1.08
95a	-5.9722	109a	0.5851	1.91
99a	-5.4147	115a	1.0827	2.65
99a	-5.4147	116a	1.1527	2.93
101a	-4.7435	120a	1.3634	2.36
101a	-4.7435	121a	1.5323	1.84
101a	-4.7435	123a	1.6822	3.46
101a	-4.7435	124a	1.7119	19.66
102a	-4.7061	118a	1.2309	1.77
102a	-4.7061	121a	1.5323	1.28

Warning: Σc²_i < 50 %

152 singlet∆E (eV): 5.94Osc. strength : 1.92E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	105a	0.1844	1.91
92a	-6.2645	106a	0.2766	2.57
92a	-6.2645	110a	0.6206	1.07
92a	-6.2645	111a	0.7935	1.87
93a	-6.0885	109a	0.5851	1.05
93a	-6.0885	111a	0.7935	1.1
93a	-6.0885	112a	0.8577	1.18
94a	-6.0832	107a	0.4375	11.45
94a	-6.0832	109a	0.5851	1.93
96a	-5.8756	116a	1.1527	1

Warning: Σc²_i < 50 %

153 singlet∆E (eV): 5.95Osc. strength : 1.84E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	105a	0.1844	6.4
92a	-6.2645	106a	0.2766	1.05
92a	-6.2645	107a	0.4375	2.52
93a	-6.0885	107a	0.4375	13.65
94a	-6.0832	107a	0.4375	11.17
94a	-6.0832	109a	0.5851	2.73
95a	-5.9722	108a	0.5033	5.04
95a	-5.9722	109a	0.5851	1.05
96a	-5.8756	111a	0.7935	2.85
96a	-5.8756	113a	0.9270	1.31

Warning: Σc²_i < 50 %

154 singlet∆E (eV): 5.95Osc. strength : 3.61E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.6967	105a	0.1844	2.67
92a	-6.2645	120a	1.3634	1.9
93a	-6.0885	108a	0.5033	15.33
93a	-6.0885	109a	0.5851	1.03
93a	-6.0885	110a	0.6206	1.2
94a	-6.0832	108a	0.5033	3.34
94a	-6.0832	110a	0.6206	1.53
94a	-6.0832	120a	1.3634	1.83
94a	-6.0832	122a	1.6237	1.31
95a	-5.9722	108a	0.5033	8.5

Warning: Σc²_i < 50 %

155 singlet∆E (eV): 5.96Osc. strength : 2.13E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	105a	0.1844	3.75
92a	-6.2645	106a	0.2766	4.41
93a	-6.0885	106a	0.2766	1.22
93a	-6.0885	108a	0.5033	2.59
94a	-6.0832	107a	0.4375	3.16
94a	-6.0832	109a	0.5851	1.73
95a	-5.9722	108a	0.5033	4.88
95a	-5.9722	110a	0.6206	2.14
96a	-5.8756	109a	0.5851	1.22
97a	-5.8002	111a	0.7935	1.22

Warning: Σc²_i < 50 %

156 singlet∆E (eV): 5.96Osc. strength : 2.18E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.6967	106a	0.2766	2.56
93a	-6.0885	107a	0.4375	1.21
93a	-6.0885	108a	0.5033	8.32
93a	-6.0885	109a	0.5851	1.08
94a	-6.0832	106a	0.2766	1.3
94a	-6.0832	108a	0.5033	1.29
94a	-6.0832	110a	0.6206	3.7
95a	-5.9722	110a	0.6206	4.91
96a	-5.8756	109a	0.5851	1.39
96a	-5.8756	114a	1.0198	1.49

Warning: Σc²_i < 50 %

157 singlet∆E (eV): 5.97Osc. strength : 3.74E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	107a	0.4375	1.71
93a	-6.0885	109a	0.5851	8.04
94a	-6.0832	105a	0.1844	1.55
94a	-6.0832	110a	0.6206	2.31
95a	-5.9722	108a	0.5033	1.74
95a	-5.9722	109a	0.5851	1.24
95a	-5.9722	111a	0.7935	1.06
96a	-5.8756	111a	0.7935	1.95
97a	-5.8002	109a	0.5851	1.25
97a	-5.8002	112a	0.8577	2.22

Warning: Σc²_i < 50 %

158 singlet∆E (eV): 5.97Osc. strength : 8.15E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.0832	110a	0.6206	1.07
95a	-5.9722	108a	0.5033	2.21
95a	-5.9722	110a	0.6206	1.47
98a	-5.6605	113a	0.9270	1.05
99a	-5.4147	114a	1.0198	1.66
99a	-5.4147	115a	1.0827	2.21
99a	-5.4147	116a	1.1527	5.33
99a	-5.4147	118a	1.2309	1.11
99a	-5.4147	119a	1.3296	1.04
100a	-5.2516	118a	1.2309	2.79

Warning: Σc²_i < 50 %

159 singlet∆E (eV): 5.98Osc. strength : 1.57E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.0885	107a	0.4375	1.88
93a	-6.0885	108a	0.5033	1.78
93a	-6.0885	109a	0.5851	1.93
94a	-6.0832	108a	0.5033	1.84
94a	-6.0832	109a	0.5851	1.18
95a	-5.9722	111a	0.7935	1.26
96a	-5.8756	112a	0.8577	1.27
97a	-5.8002	111a	0.7935	1.2
97a	-5.8002	116a	1.1527	1.01
98a	-5.6605	112a	0.8577	2.97

Warning: Σc²_i < 50 %

160 singlet∆E (eV): 5.98Osc. strength : 1.66E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	106a	0.2766	2.24
93a	-6.0885	107a	0.4375	3.75
94a	-6.0832	109a	0.5851	4.19
95a	-5.9722	107a	0.4375	1
95a	-5.9722	109a	0.5851	1.15
95a	-5.9722	110a	0.6206	4.73
96a	-5.8756	111a	0.7935	1.23
97a	-5.8002	113a	0.9270	2.22
98a	-5.6605	112a	0.8577	7.75
98a	-5.6605	113a	0.9270	6.56

Warning: Σc²_i < 50 %

161 singlet∆E (eV): 5.99Osc. strength : 7.54E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.0885	110a	0.6206	1.36
94a	-6.0832	110a	0.6206	8.92
94a	-6.0832	120a	1.3634	1.49
96a	-5.8756	109a	0.5851	1.02
97a	-5.8002	111a	0.7935	1.38
97a	-5.8002	122a	1.6237	1.03
98a	-5.6605	112a	0.8577	4.19
98a	-5.6605	113a	0.9270	1.43
99a	-5.4147	115a	1.0827	2.75
99a	-5.4147	116a	1.1527	1.87

Warning: Σc²_i < 50 %

162 singlet∆E (eV): 5.99Osc. strength : 7.56E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	105a	0.1844	3.01
92a	-6.2645	106a	0.2766	1.14
93a	-6.0885	107a	0.4375	1.01
93a	-6.0885	109a	0.5851	6.7
94a	-6.0832	107a	0.4375	1.14
94a	-6.0832	108a	0.5033	4.02
94a	-6.0832	109a	0.5851	12.59
94a	-6.0832	110a	0.6206	1.53
96a	-5.8756	111a	0.7935	1.49
96a	-5.8756	112a	0.8577	1.19

Warning: Σc²_i < 50 %

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

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	122a	1.6237	1.06
93a	-6.0885	108a	0.5033	1.91
93a	-6.0885	109a	0.5851	8.85
93a	-6.0885	110a	0.6206	1.29
94a	-6.0832	108a	0.5033	8.03
94a	-6.0832	116a	1.1527	1.7
94a	-6.0832	117a	1.2079	1.31
94a	-6.0832	120a	1.3634	1.34
96a	-5.8756	109a	0.5851	1.07
96a	-5.8756	112a	0.8577	2.18

Warning: Σc²_i < 50 %

164 singlet∆E (eV): 6.00Osc. strength : 1.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.0885	108a	0.5033	3.86
93a	-6.0885	111a	0.7935	1.85
94a	-6.0832	108a	0.5033	1.97
94a	-6.0832	109a	0.5851	3.36
96a	-5.8756	111a	0.7935	1.59
96a	-5.8756	112a	0.8577	1.89
96a	-5.8756	116a	1.1527	1.36
97a	-5.8002	111a	0.7935	1.87
98a	-5.6605	112a	0.8577	1.57
98a	-5.6605	113a	0.9270	3.51

Warning: Σc²_i < 50 %

165 singlet∆E (eV): 6.00Osc. strength : 2.17E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	105a	0.1844	1.42
92a	-6.2645	107a	0.4375	1.85
92a	-6.2645	109a	0.5851	1.21
93a	-6.0885	107a	0.4375	1.65
93a	-6.0885	109a	0.5851	5.74
93a	-6.0885	110a	0.6206	5.54
94a	-6.0832	108a	0.5033	3.4
94a	-6.0832	109a	0.5851	2.03
94a	-6.0832	111a	0.7935	1.13
94a	-6.0832	122a	1.6237	1.85

Warning: Σc²_i < 50 %

166 singlet∆E (eV): 6.01Osc. strength : 1.50E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	107a	0.4375	3.61
93a	-6.0885	108a	0.5033	4.5
93a	-6.0885	109a	0.5851	4.9
94a	-6.0832	105a	0.1844	1.26
94a	-6.0832	108a	0.5033	9
95a	-5.9722	108a	0.5033	3.69
95a	-5.9722	110a	0.6206	2.27
95a	-5.9722	112a	0.8577	1.32
97a	-5.8002	113a	0.9270	3.11
97a	-5.8002	114a	1.0198	2.3

Warning: Σc²_i < 50 %

167 singlet∆E (eV): 6.02Osc. strength : 6.71E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	107a	0.4375	1.81
93a	-6.0885	110a	0.6206	5.48
94a	-6.0832	109a	0.5851	4.91
94a	-6.0832	110a	0.6206	4.03
95a	-5.9722	108a	0.5033	3.26
96a	-5.8756	111a	0.7935	1.43
96a	-5.8756	112a	0.8577	2.37
97a	-5.8002	111a	0.7935	1.38
98a	-5.6605	111a	0.7935	1.83
98a	-5.6605	113a	0.9270	3.59

Warning: Σc²_i < 50 %

168 singlet∆E (eV): 6.02Osc. strength : 3.92E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.6967	106a	0.2766	1.36
93a	-6.0885	110a	0.6206	16.82
94a	-6.0832	108a	0.5033	4.5
94a	-6.0832	110a	0.6206	5.87
95a	-5.9722	111a	0.7935	1.81
95a	-5.9722	112a	0.8577	1.68
96a	-5.8756	111a	0.7935	2.45
97a	-5.8002	112a	0.8577	1.35
97a	-5.8002	113a	0.9270	2.31
99a	-5.4147	118a	1.2309	4.34

Warning: Σc²_i < 50 %

169 singlet∆E (eV): 6.04Osc. strength : 2.65E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.6967	106a	0.2766	2.35
92a	-6.2645	105a	0.1844	1.13
92a	-6.2645	106a	0.2766	1.55
93a	-6.0885	107a	0.4375	1.11
93a	-6.0885	108a	0.5033	1.9
93a	-6.0885	110a	0.6206	6.19
94a	-6.0832	109a	0.5851	8.7
94a	-6.0832	110a	0.6206	1.09
95a	-5.9722	111a	0.7935	4.25
96a	-5.8756	111a	0.7935	2.82

Warning: Σc²_i < 50 %

170 singlet∆E (eV): 6.04Osc. strength : 4.28E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	105a	0.1844	2.33
92a	-6.2645	107a	0.4375	4.48
93a	-6.0885	109a	0.5851	1.66
94a	-6.0832	110a	0.6206	2.59
94a	-6.0832	111a	0.7935	1.27
95a	-5.9722	107a	0.4375	1
95a	-5.9722	112a	0.8577	1.08
97a	-5.8002	111a	0.7935	2.26
97a	-5.8002	113a	0.9270	3.01
98a	-5.6605	113a	0.9270	1.41

Warning: Σc²_i < 50 %

171 singlet∆E (eV): 6.05Osc. strength : 9.24E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	107a	0.4375	5.75
93a	-6.0885	110a	0.6206	4.13
94a	-6.0832	109a	0.5851	3
94a	-6.0832	111a	0.7935	3.49
94a	-6.0832	117a	1.2079	2.04
95a	-5.9722	111a	0.7935	1.64
97a	-5.8002	111a	0.7935	5.64
97a	-5.8002	113a	0.9270	2.96
97a	-5.8002	114a	1.0198	1.27
97a	-5.8002	120a	1.3634	1.09

Warning: Σc²_i < 50 %

172 singlet∆E (eV): 6.06Osc. strength : 2.43E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	108a	0.5033	1.92
92a	-6.2645	109a	0.5851	2.37
92a	-6.2645	110a	0.6206	1.29
95a	-5.9722	108a	0.5033	1.32
97a	-5.8002	111a	0.7935	1.5
98a	-5.6605	114a	1.0198	2.03
98a	-5.6605	115a	1.0827	1.18
98a	-5.6605	117a	1.2079	1.94
99a	-5.4147	112a	0.8577	1.09
99a	-5.4147	115a	1.0827	1.37

Warning: Σc²_i < 50 %

173 singlet∆E (eV): 6.06Osc. strength : 4.61E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	108a	0.5033	1.8
93a	-6.0885	108a	0.5033	2.01
93a	-6.0885	109a	0.5851	2.56
95a	-5.9722	111a	0.7935	2.48
98a	-5.6605	111a	0.7935	2.06
98a	-5.6605	114a	1.0198	2.64
98a	-5.6605	115a	1.0827	3.6
98a	-5.6605	117a	1.2079	4.14
99a	-5.4147	116a	1.1527	1.69
99a	-5.4147	119a	1.3296	2.08

Warning: Σc²_i < 50 %

174 singlet∆E (eV): 6.07Osc. strength : 5.88E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.0832	107a	0.4375	4.78
94a	-6.0832	109a	0.5851	5.35
94a	-6.0832	110a	0.6206	6.75
95a	-5.9722	109a	0.5851	2.65
95a	-5.9722	110a	0.6206	2.26
95a	-5.9722	111a	0.7935	2.71
96a	-5.8756	111a	0.7935	1.66
97a	-5.8002	111a	0.7935	5.75
97a	-5.8002	112a	0.8577	2.25
97a	-5.8002	115a	1.0827	1.04

Warning: Σc²_i < 50 %

175 singlet∆E (eV): 6.08Osc. strength : 6.56E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	107a	0.4375	14.08
93a	-6.0885	110a	0.6206	4.66
94a	-6.0832	108a	0.5033	4.66
94a	-6.0832	110a	0.6206	4.75
94a	-6.0832	111a	0.7935	5.14
97a	-5.8002	113a	0.9270	9.73
98a	-5.6605	114a	1.0198	5.96
98a	-5.6605	115a	1.0827	8.9
99a	-5.4147	119a	1.3296	2.78
99a	-5.4147	120a	1.3634	2.69

176 singlet∆E (eV): 6.08Osc. strength : 4.72E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	107a	0.4375	2.55
93a	-6.0885	109a	0.5851	2.66
94a	-6.0832	107a	0.4375	1.3
94a	-6.0832	111a	0.7935	1.05
97a	-5.8002	111a	0.7935	1.88
98a	-5.6605	113a	0.9270	1.13
98a	-5.6605	115a	1.0827	1.11
100a	-5.2516	119a	1.3296	1.08
100a	-5.2516	121a	1.5323	4.92
101a	-4.7435	126a	1.9172	1.54

Warning: Σc²_i < 50 %

177 singlet∆E (eV): 6.09Osc. strength : 3.39E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.0885	107a	0.4375	1.3
93a	-6.0885	108a	0.5033	1.26
93a	-6.0885	109a	0.5851	7.29
93a	-6.0885	110a	0.6206	2.9
94a	-6.0832	108a	0.5033	1.2
94a	-6.0832	109a	0.5851	6.89
94a	-6.0832	110a	0.6206	12.76
94a	-6.0832	117a	1.2079	1.04
96a	-5.8756	111a	0.7935	1.32
96a	-5.8756	112a	0.8577	1.54

Warning: Σc²_i < 50 %

178 singlet∆E (eV): 6.10Osc. strength : 1.06E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	107a	0.4375	4.77
92a	-6.2645	108a	0.5033	1.18
93a	-6.0885	109a	0.5851	3.43
93a	-6.0885	110a	0.6206	13.97
94a	-6.0832	108a	0.5033	1.11
94a	-6.0832	110a	0.6206	14.02
95a	-5.9722	111a	0.7935	3.1
96a	-5.8756	111a	0.7935	1.35
96a	-5.8756	113a	0.9270	1.06
97a	-5.8002	111a	0.7935	1.53

Warning: Σc²_i < 50 %

179 singlet∆E (eV): 6.11Osc. strength : 3.86E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	107a	0.4375	6.66
93a	-6.0885	107a	0.4375	1.1
93a	-6.0885	108a	0.5033	2.03
94a	-6.0832	108a	0.5033	3.15
96a	-5.8756	113a	0.9270	2.84
97a	-5.8002	112a	0.8577	5.45
97a	-5.8002	113a	0.9270	1.87
98a	-5.6605	114a	1.0198	1.84
98a	-5.6605	115a	1.0827	3.44
99a	-5.4147	113a	0.9270	1.02

Warning: Σc²_i < 50 %

180 singlet∆E (eV): 6.11Osc. strength : 4.81E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	107a	0.4375	7.73
92a	-6.2645	109a	0.5851	4.18
94a	-6.0832	107a	0.4375	1.54
97a	-5.8002	111a	0.7935	1.59
97a	-5.8002	113a	0.9270	6.42
97a	-5.8002	115a	1.0827	1.05
98a	-5.6605	113a	0.9270	2.23
98a	-5.6605	115a	1.0827	8.91
98a	-5.6605	116a	1.1527	4.83
98a	-5.6605	117a	1.2079	2.38

Warning: Σc²_i < 50 %

181 singlet∆E (eV): 6.12Osc. strength : 1.94E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.6967	105a	0.1844	1.36
92a	-6.2645	108a	0.5033	1.37
92a	-6.2645	109a	0.5851	3.43
93a	-6.0885	110a	0.6206	1.39
96a	-5.8756	112a	0.8577	1.79
97a	-5.8002	112a	0.8577	6.68
98a	-5.6605	117a	1.2079	2.34
99a	-5.4147	117a	1.2079	1.05
100a	-5.2516	119a	1.3296	1.57
102a	-4.7061	121a	1.5323	1.65

Warning: Σc²_i < 50 %

182 singlet∆E (eV): 6.12Osc. strength : 8.93E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.6967	105a	0.1844	3.41
92a	-6.2645	107a	0.4375	5.67
92a	-6.2645	108a	0.5033	1.6
93a	-6.0885	107a	0.4375	1.49
95a	-5.9722	109a	0.5851	1.37
96a	-5.8756	113a	0.9270	1.36
96a	-5.8756	114a	1.0198	1.1
97a	-5.8002	112a	0.8577	4.81
98a	-5.6605	113a	0.9270	2.62
98a	-5.6605	116a	1.1527	5.81

Warning: Σc²_i < 50 %

183 singlet∆E (eV): 6.13Osc. strength : 1.90E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.6967	105a	0.1844	2.54
92a	-6.2645	108a	0.5033	2.78
93a	-6.0885	109a	0.5851	1.34
93a	-6.0885	110a	0.6206	1.06
94a	-6.0832	109a	0.5851	1.19
95a	-5.9722	111a	0.7935	4.16
96a	-5.8756	111a	0.7935	1.12
96a	-5.8756	112a	0.8577	8.51
96a	-5.8756	113a	0.9270	1.44
97a	-5.8002	111a	0.7935	1.51

Warning: Σc²_i < 50 %

184 singlet∆E (eV): 6.14Osc. strength : 1.32E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.6967	105a	0.1844	18.24
91a	-6.6967	106a	0.2766	1.87
91a	-6.6967	108a	0.5033	2.34
92a	-6.2645	108a	0.5033	1.33
92a	-6.2645	109a	0.5851	3.24
93a	-6.0885	108a	0.5033	1.18
93a	-6.0885	111a	0.7935	1.81
94a	-6.0832	109a	0.5851	4.48
96a	-5.8756	111a	0.7935	8.15
96a	-5.8756	112a	0.8577	6.65

Warning: Σc²_i < 50 %

185 singlet∆E (eV): 6.14Osc. strength : 4.32E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.8756	112a	0.8577	2.17
96a	-5.8756	113a	0.9270	1.01
98a	-5.6605	116a	1.1527	1.03
101a	-4.7435	119a	1.3296	2.03
101a	-4.7435	122a	1.6237	1.41
101a	-4.7435	123a	1.6822	5.38
101a	-4.7435	125a	1.7612	8.04
101a	-4.7435	126a	1.9172	32.51
101a	-4.7435	127a	1.9808	17.4
101a	-4.7435	132a	2.4886	1.58

186 singlet∆E (eV): 6.15Osc. strength : 3.21E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	108a	0.5033	3.99
92a	-6.2645	109a	0.5851	3.56
92a	-6.2645	110a	0.6206	2.18
94a	-6.0832	114a	1.0198	1.03
95a	-5.9722	109a	0.5851	1.22
95a	-5.9722	111a	0.7935	3.55
95a	-5.9722	112a	0.8577	2.27
95a	-5.9722	114a	1.0198	1.23
96a	-5.8756	112a	0.8577	4.53
96a	-5.8756	113a	0.9270	1.86

Warning: Σc²_i < 50 %

187 singlet∆E (eV): 6.16Osc. strength : 1.31E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.6967	105a	0.1844	1.86
92a	-6.2645	109a	0.5851	1.58
93a	-6.0885	109a	0.5851	1.13
94a	-6.0832	108a	0.5033	3.1
95a	-5.9722	111a	0.7935	1.11
97a	-5.8002	112a	0.8577	3.21
97a	-5.8002	113a	0.9270	1.72
98a	-5.6605	114a	1.0198	1.51
98a	-5.6605	116a	1.1527	7.27
99a	-5.4147	120a	1.3634	1.52

Warning: Σc²_i < 50 %

188 singlet∆E (eV): 6.16Osc. strength : 1.95E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	107a	0.4375	1.68
92a	-6.2645	108a	0.5033	14.52
92a	-6.2645	109a	0.5851	6.39
92a	-6.2645	110a	0.6206	2.8
94a	-6.0832	108a	0.5033	4.61
94a	-6.0832	110a	0.6206	1.21
94a	-6.0832	112a	0.8577	1.8
95a	-5.9722	113a	0.9270	1.36
96a	-5.8756	114a	1.0198	1.16
96a	-5.8756	122a	1.6237	1.12

Warning: Σc²_i < 50 %

189 singlet∆E (eV): 6.17Osc. strength : 2.71E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.6967	105a	0.1844	6.43
91a	-6.6967	106a	0.2766	1.86
92a	-6.2645	109a	0.5851	8.1
92a	-6.2645	110a	0.6206	4.89
93a	-6.0885	108a	0.5033	1.23
93a	-6.0885	110a	0.6206	1.39
94a	-6.0832	109a	0.5851	1.33
94a	-6.0832	110a	0.6206	1.2
95a	-5.9722	110a	0.6206	1.21
95a	-5.9722	111a	0.7935	6.01

Warning: Σc²_i < 50 %

190 singlet∆E (eV): 6.18Osc. strength : 9.19E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.6967	105a	0.1844	13.38
91a	-6.6967	108a	0.5033	1.01
92a	-6.2645	109a	0.5851	5.21
92a	-6.2645	110a	0.6206	1.34
92a	-6.2645	111a	0.7935	1.01
93a	-6.0885	108a	0.5033	2.7
93a	-6.0885	112a	0.8577	1.14
94a	-6.0832	110a	0.6206	1.15
94a	-6.0832	111a	0.7935	1.19
95a	-5.9722	111a	0.7935	2.01

Warning: Σc²_i < 50 %

191 singlet∆E (eV): 6.18Osc. strength : 5.29E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.6967	105a	0.1844	2.45
91a	-6.6967	106a	0.2766	1.45
91a	-6.6967	108a	0.5033	1.17
92a	-6.2645	108a	0.5033	3.95
92a	-6.2645	109a	0.5851	4.88
92a	-6.2645	110a	0.6206	11.32
93a	-6.0885	109a	0.5851	3.42
93a	-6.0885	112a	0.8577	1.63
94a	-6.0832	111a	0.7935	2.3
94a	-6.0832	112a	0.8577	4.97

Warning: Σc²_i < 50 %

192 singlet∆E (eV): 6.19Osc. strength : 2.19E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.6967	105a	0.1844	1.09
92a	-6.2645	111a	0.7935	1.36
93a	-6.0885	111a	0.7935	4.91
94a	-6.0832	117a	1.2079	1.05
95a	-5.9722	111a	0.7935	1.65
95a	-5.9722	113a	0.9270	1.34
95a	-5.9722	114a	1.0198	1.06
96a	-5.8756	111a	0.7935	1.11
96a	-5.8756	112a	0.8577	2.14
97a	-5.8002	111a	0.7935	3.41

Warning: Σc²_i < 50 %

193 singlet∆E (eV): 6.20Osc. strength : 9.36E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.6967	105a	0.1844	4.36
92a	-6.2645	108a	0.5033	1.51
92a	-6.2645	109a	0.5851	2.07
92a	-6.2645	110a	0.6206	5.42
92a	-6.2645	111a	0.7935	1.93
93a	-6.0885	111a	0.7935	7.27
93a	-6.0885	113a	0.9270	1.02
94a	-6.0832	110a	0.6206	1.51
94a	-6.0832	111a	0.7935	3.85
95a	-5.9722	108a	0.5033	1

Warning: Σc²_i < 50 %

194 singlet∆E (eV): 6.20Osc. strength : 3.56E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.6967	105a	0.1844	3.86
92a	-6.2645	108a	0.5033	2.98
92a	-6.2645	110a	0.6206	13.53
93a	-6.0885	107a	0.4375	1.67
93a	-6.0885	108a	0.5033	2.57
93a	-6.0885	110a	0.6206	5.72
95a	-5.9722	111a	0.7935	1.96
95a	-5.9722	112a	0.8577	3.91
96a	-5.8756	111a	0.7935	2.47
96a	-5.8756	113a	0.9270	10.37

Warning: Σc²_i < 50 %

195 singlet∆E (eV): 6.21Osc. strength : 3.74E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	108a	0.5033	1.78
92a	-6.2645	110a	0.6206	4.97
95a	-5.9722	110a	0.6206	1.02
95a	-5.9722	112a	0.8577	1.53
96a	-5.8756	112a	0.8577	1.87
96a	-5.8756	113a	0.9270	2.12
97a	-5.8002	114a	1.0198	12.47
98a	-5.6605	118a	1.2309	4.17
98a	-5.6605	119a	1.3296	2.93
99a	-5.4147	116a	1.1527	1.1

Warning: Σc²_i < 50 %

196 singlet∆E (eV): 6.21Osc. strength : 7.20E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-5.8002	114a	1.0198	7.98
97a	-5.8002	115a	1.0827	1.05
98a	-5.6605	118a	1.2309	1.25
98a	-5.6605	119a	1.3296	2.41
99a	-5.4147	120a	1.3634	1.34
100a	-5.2516	123a	1.6822	1.24
102a	-4.7061	123a	1.6822	2.03
102a	-4.7061	125a	1.7612	1.12
102a	-4.7061	127a	1.9808	23.78
102a	-4.7061	129a	2.2275	7.06

Warning: Σc²_i < 50 %

197 singlet∆E (eV): 6.22Osc. strength : 1.72E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	108a	0.5033	2.16
92a	-6.2645	110a	0.6206	3.65
95a	-5.9722	110a	0.6206	1.62
95a	-5.9722	111a	0.7935	3.53
95a	-5.9722	112a	0.8577	4.7
95a	-5.9722	115a	1.0827	1.58
96a	-5.8756	113a	0.9270	4.05
97a	-5.8002	113a	0.9270	1.23
97a	-5.8002	114a	1.0198	1.66
97a	-5.8002	115a	1.0827	12.26

Warning: Σc²_i < 50 %

198 singlet∆E (eV): 6.22Osc. strength : 8.89E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.8756	112a	0.8577	1.71
96a	-5.8756	113a	0.9270	4.06
97a	-5.8002	114a	1.0198	1.66
97a	-5.8002	115a	1.0827	3.14
98a	-5.6605	118a	1.2309	1.65
98a	-5.6605	119a	1.3296	1.77
100a	-5.2516	121a	1.5323	3.1
100a	-5.2516	123a	1.6822	6.54
100a	-5.2516	124a	1.7119	1.55
100a	-5.2516	126a	1.9172	1.52

Warning: Σc²_i < 50 %

199 singlet∆E (eV): 6.23Osc. strength : 2.36E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	109a	0.5851	1.05
93a	-6.0885	111a	0.7935	2.12
97a	-5.8002	113a	0.9270	2.55
98a	-5.6605	117a	1.2079	1.62
99a	-5.4147	120a	1.3634	1.65
101a	-4.7435	123a	1.6822	1.74
101a	-4.7435	124a	1.7119	6.28
101a	-4.7435	127a	1.9808	1.54
101a	-4.7435	128a	2.1742	18.06
101a	-4.7435	131a	2.4175	5.13

Warning: Σc²_i < 50 %

200 singlet∆E (eV): 6.24Osc. strength : 8.76E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2645	108a	0.5033	1.3
92a	-6.2645	109a	0.5851	1.49
92a	-6.2645	112a	0.8577	1.31
93a	-6.0885	111a	0.7935	1.04
93a	-6.0885	112a	0.8577	3.2
94a	-6.0832	109a	0.5851	1.36
94a	-6.0832	111a	0.7935	2.49
95a	-5.9722	109a	0.5851	1.66
95a	-5.9722	114a	1.0198	1.7
95a	-5.9722	115a	1.0827	3.14

Warning: Σc²_i < 50 %

Final results


Total Energy	-1966.67506654	Eh
Final Single Point Energy	-1966.60327974
CPCM Dielectric	-0.88504209	Eh
Nuclear Repulsion	2775.32939915	Eh

Report data

This HTML file

Title:	/Principal_dataset/3f 3f-f-anion_dmso__TDDFT
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328777
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C16H12N6O3S2
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