/Principal_dataset/3l 3l-f-anion_dmso_

JOB |

Atomic coordinates [Å]

34
/Principal_dataset/3l 3l-f-anion_dmso__TDDFT
S	3.877025	-2.217975	-4.079002
S	-5.716233	0.548537	-0.555546
C	-0.204548	0.584899	4.702804
N	0.206829	-3.759273	-1.145699
N	-0.902967	1.536875	0.016103
O	1.565391	0.798898	-0.944944
O	-2.314764	-2.999062	-0.142462
C	-0.097669	-1.304225	0.302155
C	1.800129	0.121517	3.146384
C	1.828944	-0.398243	1.842886
C	0.482528	0.148336	3.527235
C	0.525786	-0.657001	1.492164
O	-0.284669	-0.341965	2.509898
C	-1.490236	-0.795879	-0.006280
C	-2.539558	-1.751107	-0.162611
C	-1.838426	0.544402	-0.109963
N	-3.821810	-1.308047	-0.331277
N	-3.108270	0.954136	-0.297818
C	-4.055257	0.005700	-0.376330
N	1.862132	-2.911718	-2.496337
C	2.661704	-1.891715	-2.851868
C	0.983209	-2.681789	-1.504885
N	2.583336	-0.660141	-2.345899
C	0.868524	-1.457079	-0.853722
C	1.666798	-0.388611	-1.366985
H	0.238833	-4.504782	-1.825055
H	-0.731857	-3.549298	-0.777215
H	0.057437	1.294079	-0.281589
H	-1.235443	2.434971	-0.302354
H	-0.290982	-2.326392	0.656843
H	2.635692	0.452651	3.744935
H	2.689390	-0.543506	1.211481
O	0.333984	1.056840	5.691361
H	-1.304944	0.465838	4.657579

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

MOLECULAR INFO


Multiplicity	1
Charge	-4

Bond distances

Atom1	Atom2	Distance
S1	C21	1.757643
S2	C19	1.756597
C3	H34	1.107742
C3	C11	1.429903
C3	O33	1.220651
N4	H26	1.009125
N4	C22	1.375773
N4	H27	1.030049
N5	C16	1.369664
N5	H29	1.009223
N5	H28	1.034382
O6	C25	1.264349
O7	C15	1.268200
C8	C14	1.514196
C8	H30	1.099090
C8	C24	1.514247
C8	C12	1.491213
C9	C11	1.371801
C9	H31	1.079851
C9	C10	1.403598
C10	H32	1.077098
C10	C12	1.374111
C11	O13	1.365270
C12	O13	1.338607
C14	C15	1.427577
C14	C16	1.388647
C15	N17	1.367085
C16	N18	1.347470
N17	C19	1.335087
N18	C19	1.342564
N20	C21	1.343921
N20	C22	1.344749
C21	N23	1.333762
C22	C24	1.391790
N23	C25	1.368226
C24	C25	1.429092

Solvation input


CPCM Dielectric	-0.84278719Eh
Parameters:
Epsilon	46.8260
Refrac	1.4170
Epsilon function type	CPCM
Radii (Å):
S	2.4900
C	1.8500
N	1.8900
O	2.2940
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1963.30256692	Eh
Nuclear Repulsion	2555.98624058	Eh
Electronic Energy	-4519.28880750	Eh
One Electron Energy	-7870.08670111	Eh
Two Electron Energy	3350.79789360	Eh
Potential Energy	-3919.06788336	Eh
Kinetic Energy	1955.76531643	Eh
Virial Ratio	2.00385386

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-4

Dipole moment

	NUC	ELEC	TOTAL
x	4.00503	-0.88699	3.11804
y	-0.28759	0.86066	0.57306
z	7.36663	0.87208	8.23870
μ [Debye]			22.43802

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	-72.151063	0.00	0	0.0000
1	singlet	-72.060195	2.47	19943	501.435	4.33E-03	-1.35E-01	-1.58E-02	-2.29E-01	2.67E-01
2	singlet	-72.043664	2.92	23571	424.251	8.53E-03	1.47E-01	4.39E-02	3.09E-01	3.45E-01
3	singlet	-72.040870	3.00	24184	413.494	6.26E-05	-2.58E-02	1.33E-02	1.67E-03	2.91E-02
4	singlet	-72.038314	3.07	24745	404.118	6.00E-03	-5.51E-02	7.77E-02	2.66E-01	2.82E-01
5	singlet	-72.023422	3.47	28014	356.970	5.66E-03	1.57E-01	-8.41E-02	-1.86E-01	2.57E-01
6	singlet	-72.017829	3.63	29241	341.985	2.35E-04	4.36E-02	1.49E-02	-2.28E-02	5.14E-02
7	singlet	-72.009764	3.84	31011	322.466	1.96E-02	4.11E-01	-1.05E-01	-1.69E-01	4.57E-01
8	singlet	-72.009096	3.86	31158	320.948	3.32E-02	5.22E-02	-1.83E-01	-5.61E-01	5.92E-01
9	singlet	-72.005609	3.96	31923	313.254	1.19E-03	1.66E-02	8.01E-03	-1.09E-01	1.10E-01
10	singlet	-72.003764	4.01	32328	309.331	6.37E-02	2.34E-01	-1.15E-01	7.62E-01	8.05E-01
11	singlet	-72.003201	4.02	32452	308.154	1.53E-01	1.51E-01	-3.17E-01	-1.19	1.24
12	singlet	-72.000316	4.10	33085	302.256	3.00E-02	1.51E-02	-1.07E-01	-5.36E-01	5.46E-01
13	singlet	-72.000152	4.11	33121	301.928	4.02E-02	1.60E-01	6.09E-01	-4.59E-02	6.32E-01
14	singlet	-71.999236	4.13	33322	300.105	4.06E-02	2.24E-01	5.90E-01	5.16E-02	6.33E-01
15	singlet	-71.998471	4.15	33490	298.601	9.12E-02	-1.86E-01	-2.66E-01	-8.89E-01	9.46E-01
16	singlet	-71.993799	4.28	34515	289.729	4.44E-01	1.87	-6.45E-01	-5.72E-01	2.05
17	singlet	-71.993122	4.30	34664	288.489	3.23E-02	5.32E-01	-6.95E-02	-1.37E-01	5.53E-01
18	singlet	-71.992695	4.31	34758	287.709	1.41E-02	-3.48E-01	8.92E-02	6.67E-02	3.65E-01
19	singlet	-71.992315	4.32	34841	287.021	1.12E-03	4.57E-03	2.13E-02	1.00E-01	1.02E-01
20	singlet	-71.991663	4.34	34984	285.848	2.70E-02	4.42E-01	-2.03E-01	-1.31E-01	5.04E-01
21	singlet	-71.990645	4.37	35208	284.033	1.59E-01	-1.03	3.51E-01	5.43E-01	1.22
22	singlet	-71.988989	4.41	35571	281.131	3.65E-03	1.02E-01	-8.42E-03	1.52E-01	1.83E-01
23	singlet	-71.988727	4.42	35628	280.677	3.10E-03	-1.14E-01	7.46E-02	1.00E-01	1.69E-01
24	singlet	-71.987646	4.45	35866	278.821	1.83E-02	2.06E-01	-9.25E-02	-3.42E-01	4.10E-01
25	singlet	-71.985300	4.51	36381	274.874	1.89E-01	1.55E-01	1.09E-01	1.29	1.31
26	singlet	-71.982553	4.59	36984	270.393	1.85E-02	-2.18E-01	-6.76E-02	-3.35E-01	4.06E-01
27	singlet	-71.982374	4.59	37023	270.108	3.54E-02	1.95E-01	5.13E-01	-1.15E-01	5.61E-01
28	singlet	-71.982117	4.60	37079	269.697	3.30E-02	-9.13E-02	-3.02E-01	-4.39E-01	5.41E-01
29	singlet	-71.981543	4.61	37205	268.783	3.59E-02	-1.68E-01	2.12E-01	4.94E-01	5.63E-01
30	singlet	-71.979194	4.68	37721	265.109	1.26E-02	4.40E-02	7.52E-02	-3.21E-01	3.32E-01
31	singlet	-71.976929	4.74	38218	261.660	5.76E-02	-2.89E-01	-8.82E-02	6.35E-01	7.04E-01
32	singlet	-71.976659	4.75	38277	261.256	7.69E-03	-1.09E-01	-3.96E-02	2.29E-01	2.57E-01
33	singlet	-71.975474	4.78	38537	259.493	2.91E-01	-2.40E-01	5.35E-01	1.46	1.57
34	singlet	-71.974910	4.79	38661	258.662	5.04E-02	4.49E-02	-3.02E-01	-5.80E-01	6.55E-01
35	singlet	-71.974351	4.81	38784	257.843	4.79E-03	-1.65E-01	7.33E-02	-8.95E-02	2.01E-01
36	singlet	-71.974127	4.81	38833	257.517	1.62E-02	-1.49E-01	3.01E-01	1.56E-01	3.71E-01
37	singlet	-71.973768	4.82	38911	256.996	7.56E-03	-1.58E-01	-1.62E-01	1.12E-01	2.52E-01
38	singlet	-71.973678	4.83	38931	256.865	7.80E-03	-1.73E-01	1.35E-02	1.89E-01	2.56E-01
39	singlet	-71.972765	4.85	39132	255.550	2.81E-02	1.38E-01	3.68E-01	2.85E-01	4.86E-01
40	singlet	-71.972292	4.86	39235	254.874	2.80E-02	-3.92E-01	6.88E-02	2.77E-01	4.85E-01
41	singlet	-71.971820	4.88	39339	254.203	3.03E-02	4.60E-01	-2.04E-01	-2.49E-02	5.04E-01
42	singlet	-71.971364	4.89	39439	253.558	4.19E-02	2.34E-01	-5.41E-01	5.22E-02	5.91E-01
43	singlet	-71.971091	4.90	39499	253.174	5.33E-03	1.94E-01	7.77E-02	-2.21E-02	2.10E-01
44	singlet	-71.970434	4.92	39643	252.253	8.58E-03	-1.00E-01	-2.10E-01	-1.30E-01	2.67E-01
45	singlet	-71.969833	4.93	39775	251.415	2.50E-02	4.14E-01	-1.81E-01	5.44E-02	4.55E-01
46	singlet	-71.969127	4.95	39930	250.440	2.80E-02	3.77E-01	-2.32E-01	-1.86E-01	4.81E-01
47	singlet	-71.968331	4.97	40105	249.349	1.48E-03	-3.75E-02	8.86E-02	5.42E-02	1.10E-01
48	singlet	-71.968180	4.98	40138	249.143	7.59E-02	7.55E-01	-1.90E-01	-1.27E-01	7.89E-01
49	singlet	-71.966552	5.02	40495	246.944	8.64E-02	-7.85E-01	2.05E-01	2.10E-01	8.38E-01
50	singlet	-71.966348	5.03	40540	246.672	2.31E-03	1.19E-01	-6.64E-02	9.69E-03	1.37E-01
51	singlet	-71.965277	5.06	40775	245.250	5.11E-02	2.31E-01	8.98E-03	-5.99E-01	6.42E-01
52	singlet	-71.963521	5.10	41161	242.954	2.86E-02	4.28E-01	-8.78E-02	1.94E-01	4.79E-01
53	singlet	-71.962814	5.12	41316	242.041	4.05E-03	3.46E-02	9.21E-02	1.50E-01	1.79E-01
54	singlet	-71.962509	5.13	41383	241.650	4.01E-03	1.69E-01	-5.54E-02	6.61E-03	1.78E-01
55	singlet	-71.962359	5.13	41415	241.458	1.99E-02	1.89E-01	-7.57E-02	-3.41E-01	3.97E-01
56	singlet	-71.961373	5.16	41632	240.203	9.45E-04	-4.02E-02	-1.21E-02	-7.55E-02	8.64E-02
57	singlet	-71.960955	5.17	41724	239.675	8.25E-03	2.35E-01	-8.81E-02	-4.17E-02	2.55E-01
58	singlet	-71.960647	5.18	41791	239.288	9.84E-04	-6.51E-02	3.65E-02	4.65E-02	8.80E-02
59	singlet	-71.960334	5.19	41860	238.895	5.23E-03	-3.98E-02	1.55E-01	1.23E-01	2.02E-01
60	singlet	-71.960039	5.20	41925	238.526	3.65E-03	-6.78E-02	1.53E-01	-2.52E-02	1.69E-01
61	singlet	-71.959854	5.20	41965	238.295	1.10E-02	-4.80E-02	2.88E-01	-3.79E-02	2.94E-01
62	singlet	-71.957643	5.26	42450	235.571	5.55E-03	-1.34E-01	-1.56E-01	-2.37E-02	2.07E-01
63	singlet	-71.957588	5.26	42463	235.504	2.38E-02	2.81E-01	-3.15E-01	-7.50E-02	4.29E-01
64	singlet	-71.957123	5.28	42565	234.939	5.26E-03	-9.31E-02	-1.67E-01	6.19E-02	2.01E-01
65	singlet	-71.956344	5.30	42736	234.000	4.39E-03	8.26E-02	1.16E-01	-1.16E-01	1.84E-01
66	singlet	-71.956202	5.30	42767	233.829	1.62E-02	2.45E-01	8.28E-02	-2.40E-01	3.53E-01
67	singlet	-71.955422	5.32	42938	232.897	1.97E-02	2.48E-01	-2.92E-01	6.97E-02	3.89E-01
68	singlet	-71.955226	5.33	42981	232.663	1.54E-03	5.32E-02	7.03E-02	6.33E-02	1.08E-01
69	singlet	-71.954611	5.35	43116	231.935	1.42E-03	7.00E-02	-2.23E-02	-7.38E-02	1.04E-01
70	singlet	-71.954457	5.35	43150	231.753	1.22E-02	-2.72E-01	7.69E-02	1.13E-01	3.05E-01
71	singlet	-71.954300	5.35	43184	231.569	5.86E-03	-5.12E-02	-1.98E-01	-5.12E-02	2.11E-01
72	singlet	-71.953687	5.37	43319	230.849	1.04E-02	-2.23E-01	-8.49E-02	1.49E-01	2.82E-01
73	singlet	-71.953634	5.37	43330	230.787	8.58E-03	-1.81E-01	-6.48E-02	1.67E-01	2.55E-01
74	singlet	-71.953456	5.38	43370	230.579	3.84E-04	-1.63E-03	5.39E-02	-2.21E-03	5.40E-02
75	singlet	-71.953288	5.38	43406	230.383	2.75E-03	-1.18E-02	7.44E-02	1.23E-01	1.44E-01
76	singlet	-71.952967	5.39	43477	230.010	2.92E-02	-1.70E-01	-4.38E-01	9.42E-03	4.70E-01
77	singlet	-71.952903	5.39	43491	229.936	1.06E-03	-7.74E-02	-2.88E-02	3.48E-02	8.97E-02
78	singlet	-71.952566	5.40	43565	229.545	1.17E-02	-2.17E-01	-1.72E-01	1.08E-01	2.98E-01
79	singlet	-71.951510	5.43	43797	228.331	7.69E-03	2.37E-01	-2.40E-02	-3.27E-02	2.40E-01
80	singlet	-71.951214	5.44	43862	227.992	4.12E-03	-6.51E-03	-8.55E-02	-1.53E-01	1.75E-01
81	singlet	-71.951199	5.44	43865	227.975	5.13E-02	-2.92E-01	-5.44E-01	6.28E-02	6.21E-01
82	singlet	-71.950731	5.45	43967	227.443	3.48E-02	-4.25E-01	-2.82E-01	-9.39E-03	5.10E-01
83	singlet	-71.950261	5.46	44071	226.911	1.22E-02	1.78E-01	7.69E-02	-2.32E-01	3.02E-01
84	singlet	-71.949956	5.47	44138	226.566	6.80E-03	-7.49E-02	-1.53E-01	-1.46E-01	2.25E-01
85	singlet	-71.949613	5.48	44213	226.181	3.45E-02	-4.64E-01	-9.40E-02	-1.80E-01	5.07E-01
86	singlet	-71.949458	5.49	44247	226.007	1.47E-02	-3.14E-01	-8.30E-02	6.32E-02	3.31E-01
87	singlet	-71.949153	5.49	44314	225.665	1.15E-02	-2.55E-01	-1.28E-01	-6.30E-02	2.93E-01
88	singlet	-71.948904	5.50	44369	225.387	3.89E-03	9.56E-02	8.67E-02	-1.10E-01	1.69E-01
89	singlet	-71.948794	5.50	44393	225.264	9.74E-03	1.65E-01	-1.22E-01	-1.72E-01	2.68E-01
90	singlet	-71.948356	5.52	44489	224.778	2.19E-03	-5.30E-02	-1.03E-01	-5.17E-02	1.27E-01
91	singlet	-71.947470	5.54	44683	223.800	7.24E-03	7.08E-02	-6.76E-02	2.09E-01	2.30E-01
92	singlet	-71.947081	5.55	44769	223.373	2.30E-02	-3.60E-01	-1.16E-01	1.62E-01	4.11E-01
93	singlet	-71.946659	5.56	44861	222.912	9.69E-03	1.72E-01	1.81E-01	9.27E-02	2.66E-01
94	singlet	-71.945860	5.58	45037	222.044	5.93E-03	-1.44E-01	-1.25E-01	8.19E-02	2.08E-01
95	singlet	-71.945674	5.59	45077	221.843	1.30E-02	1.98E-01	-1.76E-01	-1.57E-01	3.08E-01
96	singlet	-71.945163	5.60	45190	221.292	6.13E-03	-2.08E-01	3.43E-02	8.68E-03	2.11E-01
97	singlet	-71.945024	5.61	45220	221.143	3.97E-03	-5.90E-02	1.51E-01	5.09E-02	1.70E-01
98	singlet	-71.944578	5.62	45318	220.665	8.84E-03	-2.27E-01	2.58E-02	1.08E-01	2.53E-01
99	singlet	-71.944218	5.63	45397	220.281	2.06E-02	1.74E-01	2.17E-01	-2.67E-01	3.86E-01
100	singlet	-71.943649	5.64	45522	219.677	1.11E-02	2.63E-01	-1.07E-01	5.57E-03	2.84E-01
101	singlet	-71.943557	5.65	45542	219.579	6.01E-03	1.36E-01	1.51E-01	4.35E-02	2.08E-01
102	singlet	-71.943181	5.66	45625	219.182	1.31E-02	-2.97E-01	3.93E-02	6.99E-02	3.08E-01
103	singlet	-71.942766	5.67	45716	218.746	6.08E-02	-6.18E-01	1.49E-01	1.82E-01	6.62E-01
104	singlet	-71.941928	5.69	45900	217.869	6.87E-04	-2.29E-02	4.98E-02	4.37E-02	7.02E-02
105	singlet	-71.941785	5.69	45931	217.720	2.56E-03	8.50E-02	-1.04E-01	-1.43E-02	1.35E-01
106	singlet	-71.941563	5.70	45980	217.490	5.99E-03	-1.73E-01	8.19E-02	7.88E-02	2.07E-01
107	singlet	-71.941196	5.71	46060	217.109	1.39E-02	6.28E-02	-2.58E-01	-1.69E-01	3.15E-01
108	singlet	-71.941057	5.71	46091	216.966	2.08E-03	9.03E-02	-7.27E-02	-3.74E-02	1.21E-01
109	singlet	-71.940936	5.72	46117	216.840	1.26E-02	-1.88E-01	7.44E-02	2.21E-01	3.00E-01
110	singlet	-71.940413	5.73	46232	216.302	1.76E-03	1.06E-01	-2.80E-02	-2.16E-02	1.12E-01
111	singlet	-71.940223	5.74	46274	216.107	1.11E-03	-8.69E-02	-1.28E-02	-1.43E-02	8.90E-02
112	singlet	-71.939816	5.75	46363	215.691	2.21E-03	-6.97E-02	4.99E-02	9.16E-02	1.25E-01
113	singlet	-71.939617	5.75	46407	215.488	4.85E-02	4.92E-01	-2.56E-01	-1.91E-01	5.86E-01
114	singlet	-71.939502	5.76	46432	215.371	8.38E-04	-6.42E-02	-2.82E-02	3.19E-02	7.71E-02
115	singlet	-71.939318	5.76	46472	215.183	9.19E-03	-9.53E-02	8.63E-02	2.20E-01	2.55E-01
116	singlet	-71.939155	5.77	46508	215.018	1.93E-02	-2.80E-01	2.28E-01	7.94E-02	3.70E-01
117	singlet	-71.938400	5.79	46674	214.254	4.67E-02	-5.59E-01	8.26E-02	-1.00E-01	5.74E-01
118	singlet	-71.937669	5.81	46834	213.521	2.67E-02	-3.64E-01	-1.58E-01	1.73E-01	4.33E-01
119	singlet	-71.937437	5.81	46885	213.289	8.52E-03	-2.24E-01	1.84E-02	9.64E-02	2.44E-01
120	singlet	-71.937224	5.82	46932	213.076	5.01E-03	-1.17E-01	1.31E-01	-6.33E-02	1.87E-01
121	singlet	-71.936929	5.83	46997	212.783	4.61E-02	-2.12E-01	-5.17E-01	-9.85E-02	5.68E-01
122	singlet	-71.936653	5.83	47057	212.509	2.00E-02	6.49E-02	-3.53E-01	-1.02E-01	3.74E-01
123	singlet	-71.936432	5.84	47106	212.290	3.19E-02	1.13E-01	2.77E-01	3.65E-01	4.72E-01
124	singlet	-71.936102	5.85	47178	211.965	1.15E-02	2.92E-02	-2.81E-01	1.15E-02	2.83E-01
125	singlet	-71.935946	5.85	47212	211.811	3.69E-03	1.14E-01	-9.53E-02	-6.03E-02	1.60E-01
126	singlet	-71.935685	5.86	47270	211.554	1.13E-03	2.89E-02	-2.58E-02	7.99E-02	8.88E-02
127	singlet	-71.935380	5.87	47337	211.255	3.25E-02	-1.43E-01	-3.69E-01	2.63E-01	4.75E-01
128	singlet	-71.935005	5.88	47419	210.888	1.61E-02	1.25E-01	-2.30E-01	-2.07E-01	3.34E-01
129	singlet	-71.934766	5.89	47472	210.655	1.75E-02	2.55E-01	-2.36E-01	1.82E-02	3.48E-01
130	singlet	-71.934335	5.90	47566	210.236	1.40E-02	9.92E-02	2.92E-01	3.54E-02	3.11E-01
131	singlet	-71.934239	5.90	47587	210.143	4.47E-03	-1.66E-01	5.77E-02	-4.93E-03	1.75E-01
132	singlet	-71.933724	5.91	47700	209.645	1.14E-03	1.20E-02	8.77E-02	-5.74E-03	8.87E-02
133	singlet	-71.933555	5.92	47737	209.483	5.39E-03	-1.87E-01	8.81E-03	-4.49E-02	1.92E-01
134	singlet	-71.933207	5.93	47814	209.148	2.24E-02	-1.90E-01	3.02E-01	-1.63E-01	3.93E-01
135	singlet	-71.932941	5.94	47872	208.892	2.56E-02	3.30E-01	2.60E-02	-2.58E-01	4.20E-01
136	singlet	-71.932563	5.95	47955	208.532	2.73E-02	3.33E-01	2.65E-01	-7.93E-02	4.33E-01
137	singlet	-71.932420	5.95	47986	208.395	2.48E-02	-9.20E-02	-1.85E-01	3.57E-01	4.12E-01
138	singlet	-71.932209	5.96	48033	208.193	2.39E-02	3.59E-01	7.75E-02	-1.69E-01	4.04E-01
139	singlet	-71.931782	5.97	48126	207.788	2.02E-03	-8.91E-02	-3.65E-02	6.76E-02	1.17E-01
140	singlet	-71.931542	5.97	48179	207.562	1.06E-02	-1.51E-01	2.13E-01	6.68E-02	2.70E-01
141	singlet	-71.931347	5.98	48222	207.377	1.76E-02	-1.93E-01	-2.74E-01	-8.54E-02	3.46E-01
142	singlet	-71.931148	5.98	48266	207.189	1.47E-02	2.25E-01	2.20E-01	2.92E-02	3.16E-01
143	singlet	-71.930759	5.99	48351	206.823	9.26E-03	1.81E-01	1.14E-01	1.31E-01	2.51E-01
144	singlet	-71.930713	6.00	48361	206.780	2.63E-03	8.60E-02	1.88E-02	-1.00E-01	1.34E-01
145	singlet	-71.930228	6.01	48467	206.326	3.37E-02	4.78E-01	1.90E-02	-2.26E-03	4.78E-01
146	singlet	-71.929938	6.02	48531	206.055	2.64E-02	-3.39E-01	1.63E-01	1.93E-01	4.23E-01
147	singlet	-71.929672	6.02	48589	205.808	1.66E-02	3.35E-01	-2.08E-02	-1.60E-02	3.36E-01
148	singlet	-71.929231	6.04	48686	205.399	2.58E-03	5.68E-02	-2.68E-02	1.16E-01	1.32E-01
149	singlet	-71.928937	6.04	48751	205.127	3.20E-02	4.24E-01	-1.39E-01	-1.28E-01	4.65E-01
150	singlet	-71.928637	6.05	48817	204.851	1.80E-02	2.51E-01	2.05E-01	1.28E-01	3.48E-01
151	singlet	-71.927968	6.07	48963	204.236	3.51E-02	-3.93E-01	1.56E-01	2.38E-01	4.85E-01
152	singlet	-71.927849	6.07	48990	204.127	9.70E-03	1.26E-01	-1.61E-01	1.51E-01	2.55E-01
153	singlet	-71.927630	6.08	49038	203.927	1.19E-02	7.12E-02	1.61E-01	2.22E-01	2.83E-01
154	singlet	-71.927261	6.09	49119	203.591	5.02E-03	-5.55E-02	1.70E-01	3.74E-02	1.83E-01
155	singlet	-71.927095	6.09	49155	203.440	1.67E-02	-1.23E-01	2.63E-01	-1.63E-01	3.34E-01
156	singlet	-71.926946	6.10	49188	203.305	9.08E-03	1.92E-01	1.05E-01	1.12E-01	2.46E-01
157	singlet	-71.926745	6.10	49232	203.123	1.63E-02	-2.16E-01	1.78E-01	-1.75E-01	3.30E-01
158	singlet	-71.926630	6.11	49257	203.018	1.04E-03	5.23E-02	6.47E-02	-8.72E-03	8.36E-02
159	singlet	-71.926316	6.12	49326	202.735	1.35E-02	2.65E-01	-1.25E-01	6.63E-02	3.00E-01
160	singlet	-71.925810	6.13	49437	202.280	1.78E-02	-1.01E-01	3.06E-01	1.19E-01	3.44E-01
161	singlet	-71.925724	6.13	49456	202.202	4.36E-02	-7.44E-02	-5.00E-01	-1.86E-01	5.39E-01
162	singlet	-71.924915	6.15	49634	201.479	3.56E-03	1.52E-01	1.45E-02	1.14E-02	1.53E-01
163	singlet	-71.924707	6.16	49679	201.294	5.75E-03	-1.02E-01	-1.03E-01	1.30E-01	1.95E-01
164	singlet	-71.924622	6.16	49698	201.218	1.51E-02	5.32E-03	3.10E-01	-6.23E-02	3.16E-01
165	singlet	-71.924440	6.17	49738	201.057	2.70E-03	1.14E-01	5.81E-03	-6.88E-02	1.33E-01
166	singlet	-71.924166	6.17	49798	200.814	7.86E-03	-1.56E-01	1.54E-01	-5.92E-02	2.28E-01
167	singlet	-71.923974	6.18	49840	200.644	4.59E-02	-6.97E-02	-5.19E-01	-1.67E-01	5.50E-01
168	singlet	-71.923947	6.18	49846	200.620	1.42E-02	2.78E-01	-8.89E-02	-9.13E-02	3.06E-01
169	singlet	-71.923828	6.18	49872	200.515	2.68E-03	-2.55E-02	3.23E-02	-1.26E-01	1.33E-01
170	singlet	-71.923461	6.19	49953	200.192	2.65E-02	3.12E-01	1.44E-01	-2.38E-01	4.18E-01
171	singlet	-71.923382	6.20	49970	200.122	9.10E-03	1.53E-01	1.03E-01	-1.60E-01	2.44E-01
172	singlet	-71.922975	6.21	50059	199.765	3.12E-02	-4.91E-02	-4.34E-01	-1.19E-01	4.53E-01
173	singlet	-71.922668	6.21	50127	199.496	1.27E-02	-1.65E-01	-1.69E-02	-2.36E-01	2.89E-01
174	singlet	-71.922491	6.22	50165	199.342	1.84E-03	6.91E-02	-2.70E-02	-8.13E-02	1.10E-01
175	singlet	-71.922289	6.23	50210	199.167	1.32E-02	-2.48E-01	-1.56E-01	2.09E-02	2.94E-01
176	singlet	-71.922173	6.23	50235	199.065	8.63E-03	-1.37E-01	-9.93E-02	1.66E-01	2.37E-01
177	singlet	-71.921493	6.25	50384	198.476	6.18E-03	1.77E-01	-8.26E-02	4.36E-02	2.01E-01
178	singlet	-71.920991	6.26	50495	198.043	1.38E-02	-1.23E-01	-2.70E-01	-4.38E-02	3.01E-01
179	singlet	-71.920725	6.27	50553	197.814	3.69E-02	3.55E-01	3.33E-01	-5.30E-02	4.90E-01
180	singlet	-71.920718	6.27	50555	197.808	6.93E-02	-2.93E-01	6.00E-01	7.22E-02	6.71E-01
181	singlet	-71.920575	6.27	50586	197.685	7.99E-03	-2.02E-02	2.26E-01	-2.09E-02	2.28E-01
182	singlet	-71.920169	6.28	50675	197.338	1.74E-02	-2.25E-01	-2.31E-01	9.56E-02	3.36E-01
183	singlet	-71.920124	6.28	50685	197.299	1.51E-02	1.12E-01	2.86E-01	-5.60E-02	3.13E-01
184	singlet	-71.919873	6.29	50740	197.085	2.09E-02	-1.02E-01	-3.46E-01	7.38E-02	3.68E-01
185	singlet	-71.919348	6.31	50855	196.638	1.47E-02	1.85E-01	-2.42E-01	-4.42E-02	3.08E-01
186	singlet	-71.919180	6.31	50892	196.496	1.47E-02	-2.05E-02	2.89E-01	-1.05E-01	3.09E-01
187	singlet	-71.919031	6.31	50925	196.370	5.83E-02	-1.08E-02	5.89E-01	1.73E-01	6.14E-01
188	singlet	-71.918764	6.32	50984	196.144	5.88E-02	-5.19E-01	-3.25E-01	-6.18E-02	6.16E-01
189	singlet	-71.918601	6.33	51019	196.006	1.23E-02	-1.66E-02	-1.83E-01	2.13E-01	2.82E-01
190	singlet	-71.918147	6.34	51119	195.625	3.14E-02	6.89E-02	3.65E-01	2.53E-01	4.50E-01
191	singlet	-71.917875	6.35	51179	195.396	6.47E-03	-3.93E-02	5.99E-02	-1.91E-01	2.04E-01
192	singlet	-71.917815	6.35	51192	195.346	7.60E-03	-1.54E-01	-1.58E-01	-5.83E-03	2.21E-01
193	singlet	-71.917547	6.35	51251	195.122	1.70E-02	-1.92E-01	-2.28E-01	1.41E-01	3.30E-01
194	singlet	-71.917443	6.36	51273	195.035	4.01E-02	-4.08E-01	2.88E-01	-8.37E-02	5.07E-01
195	singlet	-71.917152	6.36	51337	194.792	1.58E-02	2.47E-02	-2.46E-01	2.01E-01	3.19E-01
196	singlet	-71.916691	6.38	51439	194.409	1.99E-02	-6.29E-02	-3.01E-01	-1.82E-01	3.57E-01
197	singlet	-71.916398	6.39	51503	194.166	2.53E-02	2.28E-02	-3.11E-01	-2.53E-01	4.02E-01
198	singlet	-71.916207	6.39	51545	194.009	1.20E-02	-2.74E-01	2.98E-02	-2.79E-02	2.77E-01
199	singlet	-71.916111	6.39	51566	193.930	2.07E-02	1.09E-01	3.32E-01	9.88E-02	3.63E-01
200	singlet	-71.915751	6.40	51645	193.632	1.79E-03	-6.07E-02	8.03E-02	3.55E-02	1.06E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 2.47Osc. strength : 4.33E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.3112	101a	-1.2563	1.66
100a	-4.3886	101a	-1.2563	97.6

2 singlet∆E (eV): 2.92Osc. strength : 8.53E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-5.5248	101a	-1.2563	1.21
97a	-4.7658	101a	-1.2563	5.27
98a	-4.7499	101a	-1.2563	8.27
99a	-4.7459	101a	-1.2563	83.5

3 singlet∆E (eV): 3.00Osc. strength : 6.26E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-4.7499	101a	-1.2563	91.07
99a	-4.7459	101a	-1.2563	8.52

4 singlet∆E (eV): 3.07Osc. strength : 6.00E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.7658	101a	-1.2563	93.94
99a	-4.7459	101a	-1.2563	5.48

5 singlet∆E (eV): 3.47Osc. strength : 5.66E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.3112	101a	-1.2563	96.33
100a	-4.3886	101a	-1.2563	1.81

6 singlet∆E (eV): 3.63Osc. strength : 2.35E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-5.5248	101a	-1.2563	97.4
99a	-4.7459	101a	-1.2563	1.1

7 singlet∆E (eV): 3.84Osc. strength : 1.96E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-4.7459	103a	0.4401	5.55
100a	-4.3886	102a	0.2102	84.76
100a	-4.3886	104a	0.5572	4.11

8 singlet∆E (eV): 3.86Osc. strength : 3.32E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.1331	101a	-1.2563	3.95
92a	-5.9386	101a	-1.2563	6.58
93a	-5.8788	101a	-1.2563	29.73
94a	-5.8261	101a	-1.2563	55.86

9 singlet∆E (eV): 3.96Osc. strength : 1.19E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-7.2592	101a	-1.2563	1.76
87a	-7.1331	101a	-1.2563	84.87
92a	-5.9386	101a	-1.2563	2.6
93a	-5.8788	101a	-1.2563	4.63
94a	-5.8261	101a	-1.2563	2.38

10 singlet∆E (eV): 4.01Osc. strength : 6.37E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.7658	102a	0.2102	2.14
98a	-4.7499	102a	0.2102	1.3
99a	-4.7459	102a	0.2102	24.55
99a	-4.7459	103a	0.4401	1.28
99a	-4.7459	104a	0.5572	1.96
99a	-4.7459	105a	0.6462	1.13
100a	-4.3886	103a	0.4401	58.64
100a	-4.3886	104a	0.5572	1.71
100a	-4.3886	107a	0.8399	1.19

11 singlet∆E (eV): 4.02Osc. strength : 1.53E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.1331	101a	-1.2563	1.07
88a	-6.4506	101a	-1.2563	4.15
89a	-6.2999	101a	-1.2563	1.23
91a	-6.0298	101a	-1.2563	6.52
92a	-5.9386	101a	-1.2563	5.05
93a	-5.8788	101a	-1.2563	57.76
94a	-5.8261	101a	-1.2563	21.61

12 singlet∆E (eV): 4.10Osc. strength : 3.00E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.1331	101a	-1.2563	4.46
88a	-6.4506	101a	-1.2563	1.23
91a	-6.0298	101a	-1.2563	10.95
92a	-5.9386	101a	-1.2563	76.38
94a	-5.8261	101a	-1.2563	4.85

13 singlet∆E (eV): 4.11Osc. strength : 4.02E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-4.7499	102a	0.2102	50.08
98a	-4.7499	103a	0.4401	20.15
98a	-4.7499	104a	0.5572	13.59
98a	-4.7499	105a	0.6462	1.72
98a	-4.7499	107a	0.8399	1.62
98a	-4.7499	108a	0.9046	4.02
99a	-4.7459	102a	0.2102	2.6
99a	-4.7459	103a	0.4401	1.67

14 singlet∆E (eV): 4.13Osc. strength : 4.06E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.7658	102a	0.2102	36.91
97a	-4.7658	103a	0.4401	39.21
97a	-4.7658	105a	0.6462	4.15
97a	-4.7658	107a	0.8399	4.93
97a	-4.7658	108a	0.9046	2.24
99a	-4.7459	102a	0.2102	4.1
99a	-4.7459	103a	0.4401	3.54

15 singlet∆E (eV): 4.15Osc. strength : 9.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	101a	-1.2563	2.36
91a	-6.0298	101a	-1.2563	79.19
92a	-5.9386	101a	-1.2563	6.65
93a	-5.8788	101a	-1.2563	3.16
94a	-5.8261	101a	-1.2563	6.25

16 singlet∆E (eV): 4.28Osc. strength : 4.44E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.3112	102a	0.2102	1.05
98a	-4.7499	106a	0.7549	1.71
99a	-4.7459	102a	0.2102	1.04
99a	-4.7459	103a	0.4401	4.28
99a	-4.7459	110a	1.0739	2.95
100a	-4.3886	103a	0.4401	2.22
100a	-4.3886	105a	0.6462	29.36
100a	-4.3886	106a	0.7549	45.58

17 singlet∆E (eV): 4.30Osc. strength : 3.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.3112	102a	0.2102	4.23
97a	-4.7658	103a	0.4401	1.36
97a	-4.7658	106a	0.7549	4.4
97a	-4.7658	107a	0.8399	5.15
97a	-4.7658	110a	1.0739	2.11
99a	-4.7459	103a	0.4401	10.57
99a	-4.7459	106a	0.7549	1.91
99a	-4.7459	107a	0.8399	2.56
100a	-4.3886	102a	0.2102	6.04
100a	-4.3886	104a	0.5572	23.03

18 singlet∆E (eV): 4.31Osc. strength : 1.41E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.7658	105a	0.6462	3.3
97a	-4.7658	106a	0.7549	34.17
97a	-4.7658	107a	0.8399	14.98
97a	-4.7658	108a	0.9046	2.01
97a	-4.7658	110a	1.0739	10.9
97a	-4.7658	111a	1.1426	3.15
97a	-4.7658	112a	1.1935	2.34
99a	-4.7459	103a	0.4401	1.66
99a	-4.7459	106a	0.7549	1.74
99a	-4.7459	107a	0.8399	4.23

19 singlet∆E (eV): 4.32Osc. strength : 1.12E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2999	101a	-1.2563	6.76
90a	-6.1619	101a	-1.2563	89.88

20 singlet∆E (eV): 4.34Osc. strength : 2.70E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.1619	101a	-1.2563	2.11
98a	-4.7499	106a	0.7549	44.8
98a	-4.7499	108a	0.9046	8.71
98a	-4.7499	110a	1.0739	23.8
98a	-4.7499	113a	1.2910	1.5
98a	-4.7499	114a	1.3680	1.92
99a	-4.7459	106a	0.7549	4.1
99a	-4.7459	110a	1.0739	1.04
100a	-4.3886	104a	0.5572	1.38
100a	-4.3886	106a	0.7549	2.35

21 singlet∆E (eV): 4.37Osc. strength : 1.59E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-4.7459	102a	0.2102	3.58
99a	-4.7459	110a	1.0739	1.02
100a	-4.3886	103a	0.4401	7.62
100a	-4.3886	104a	0.5572	25.59
100a	-4.3886	105a	0.6462	23.06
100a	-4.3886	106a	0.7549	25.28
100a	-4.3886	107a	0.8399	3.28
100a	-4.3886	110a	1.0739	1.02

22 singlet∆E (eV): 4.41Osc. strength : 3.65E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	101a	-1.2563	1.57
89a	-6.2999	101a	-1.2563	87.34
90a	-6.1619	101a	-1.2563	6.63
91a	-6.0298	101a	-1.2563	1.29
93a	-5.8788	101a	-1.2563	1.04

23 singlet∆E (eV): 4.42Osc. strength : 3.10E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.7658	102a	0.2102	2.66
98a	-4.7499	102a	0.2102	2.71
99a	-4.7459	102a	0.2102	35.46
99a	-4.7459	103a	0.4401	4.32
100a	-4.3886	103a	0.4401	22.58
100a	-4.3886	105a	0.6462	19.5
100a	-4.3886	108a	0.9046	3.68

24 singlet∆E (eV): 4.45Osc. strength : 1.83E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.3112	102a	0.2102	3.08
98a	-4.7499	102a	0.2102	1.49
98a	-4.7499	103a	0.4401	1.01
99a	-4.7459	102a	0.2102	13.75
99a	-4.7459	103a	0.4401	12.52
99a	-4.7459	107a	0.8399	1.02
100a	-4.3886	103a	0.4401	1.2
100a	-4.3886	104a	0.5572	22.5
100a	-4.3886	105a	0.6462	8.72
100a	-4.3886	106a	0.7549	2.48

25 singlet∆E (eV): 4.51Osc. strength : 1.89E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	101a	-1.2563	3.05
98a	-4.7499	106a	0.7549	1.81
99a	-4.7459	104a	0.5572	8.37
99a	-4.7459	106a	0.7549	7.29
99a	-4.7459	108a	0.9046	3.23
100a	-4.3886	103a	0.4401	1.1
100a	-4.3886	104a	0.5572	2.21
100a	-4.3886	107a	0.8399	43.58
100a	-4.3886	108a	0.9046	10.5
100a	-4.3886	110a	1.0739	2.74

26 singlet∆E (eV): 4.59Osc. strength : 1.85E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	101a	-1.2563	3.45
97a	-4.7658	102a	0.2102	7.62
97a	-4.7658	103a	0.4401	1.07
98a	-4.7499	102a	0.2102	7.43
98a	-4.7499	103a	0.4401	1.84
98a	-4.7499	104a	0.5572	2.42
98a	-4.7499	108a	0.9046	2.69
98a	-4.7499	110a	1.0739	1.24
99a	-4.7459	105a	0.6462	3.22
99a	-4.7459	106a	0.7549	2.06

Warning: Σc²_i < 50 %

27 singlet∆E (eV): 4.59Osc. strength : 3.54E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.7658	102a	0.2102	7.34
97a	-4.7658	103a	0.4401	3.5
97a	-4.7658	107a	0.8399	1.9
98a	-4.7499	102a	0.2102	26.23
98a	-4.7499	103a	0.4401	12.47
98a	-4.7499	104a	0.5572	4.94
98a	-4.7499	105a	0.6462	2.18
98a	-4.7499	107a	0.8399	2.01
98a	-4.7499	108a	0.9046	10.27
98a	-4.7499	110a	1.0739	2.26

28 singlet∆E (eV): 4.60Osc. strength : 3.30E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	101a	-1.2563	2.8
97a	-4.7658	102a	0.2102	30.97
97a	-4.7658	103a	0.4401	8.03
97a	-4.7658	105a	0.6462	3.95
97a	-4.7658	106a	0.7549	5.5
97a	-4.7658	107a	0.8399	5.22
97a	-4.7658	108a	0.9046	4.95
97a	-4.7658	111a	1.1426	1.96
97a	-4.7658	113a	1.2910	2.11
98a	-4.7499	102a	0.2102	2.25

29 singlet∆E (eV): 4.61Osc. strength : 3.59E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	101a	-1.2563	3.69
96a	-5.3112	103a	0.4401	2.13
96a	-5.3112	110a	1.0739	1.25
98a	-4.7499	102a	0.2102	1.32
98a	-4.7499	104a	0.5572	1.02
98a	-4.7499	106a	0.7549	1.48
98a	-4.7499	108a	0.9046	1.86
99a	-4.7459	105a	0.6462	5.91
99a	-4.7459	106a	0.7549	10.74
99a	-4.7459	108a	0.9046	1.66

Warning: Σc²_i < 50 %

30 singlet∆E (eV): 4.68Osc. strength : 1.26E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	101a	-1.2563	1.01
96a	-5.3112	102a	0.2102	1.15
97a	-4.7658	103a	0.4401	2.39
97a	-4.7658	105a	0.6462	1.04
98a	-4.7499	103a	0.4401	2.61
98a	-4.7499	105a	0.6462	1.38
99a	-4.7459	103a	0.4401	25.6
99a	-4.7459	104a	0.5572	2.53
99a	-4.7459	105a	0.6462	10.38
99a	-4.7459	106a	0.7549	1.54

Warning: Σc²_i < 50 %

31 singlet∆E (eV): 4.74Osc. strength : 5.76E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	101a	-1.2563	2.87
97a	-4.7658	105a	0.6462	2.24
98a	-4.7499	104a	0.5572	2.27
98a	-4.7499	105a	0.6462	1.49
99a	-4.7459	103a	0.4401	7.23
99a	-4.7459	104a	0.5572	7.53
99a	-4.7459	105a	0.6462	11.67
99a	-4.7459	106a	0.7549	2.73
99a	-4.7459	108a	0.9046	1.52
99a	-4.7459	112a	1.1935	1.99

Warning: Σc²_i < 50 %

32 singlet∆E (eV): 4.75Osc. strength : 7.69E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-4.7499	103a	0.4401	44.95
98a	-4.7499	104a	0.5572	26.02
98a	-4.7499	107a	0.8399	7.33
98a	-4.7499	108a	0.9046	1.13
98a	-4.7499	110a	1.0739	5.09
98a	-4.7499	112a	1.1935	1.8
98a	-4.7499	115a	1.4418	1.22
99a	-4.7459	103a	0.4401	1.97
99a	-4.7459	104a	0.5572	2.55

33 singlet∆E (eV): 4.78Osc. strength : 2.91E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	101a	-1.2563	29.52
94a	-5.8261	101a	-1.2563	1.51
95a	-5.5248	102a	0.2102	1.07
96a	-5.3112	102a	0.2102	2.05
96a	-5.3112	103a	0.4401	1.33
99a	-4.7459	104a	0.5572	4.76
99a	-4.7459	105a	0.6462	3.74
99a	-4.7459	107a	0.8399	4.04
99a	-4.7459	108a	0.9046	5.17
100a	-4.3886	107a	0.8399	7.96

34 singlet∆E (eV): 4.79Osc. strength : 5.04E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	101a	-1.2563	14.32
96a	-5.3112	102a	0.2102	4.31
97a	-4.7658	103a	0.4401	5.66
97a	-4.7658	104a	0.5572	13.33
97a	-4.7658	105a	0.6462	19.39
97a	-4.7658	106a	0.7549	1.4
97a	-4.7658	107a	0.8399	1.96
97a	-4.7658	108a	0.9046	2.74
97a	-4.7658	111a	1.1426	2.87
97a	-4.7658	113a	1.2910	1.61

35 singlet∆E (eV): 4.81Osc. strength : 4.79E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.3112	102a	0.2102	3.27
97a	-4.7658	102a	0.2102	1.67
97a	-4.7658	103a	0.4401	7.94
97a	-4.7658	104a	0.5572	1.16
97a	-4.7658	105a	0.6462	2.71
97a	-4.7658	107a	0.8399	1.98
97a	-4.7658	108a	0.9046	1.67
97a	-4.7658	113a	1.2910	1.77
98a	-4.7499	104a	0.5572	2.53
98a	-4.7499	105a	0.6462	9.5

Warning: Σc²_i < 50 %

36 singlet∆E (eV): 4.81Osc. strength : 1.62E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	101a	-1.2563	2.72
96a	-5.3112	102a	0.2102	1.31
96a	-5.3112	103a	0.4401	1.17
97a	-4.7658	103a	0.4401	2.28
97a	-4.7658	105a	0.6462	2.11
98a	-4.7499	105a	0.6462	34.69
98a	-4.7499	106a	0.7549	3.57
98a	-4.7499	108a	0.9046	1.94
98a	-4.7499	111a	1.1426	1.11
99a	-4.7459	104a	0.5572	6.92

37 singlet∆E (eV): 4.82Osc. strength : 7.56E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.7658	102a	0.2102	1.71
97a	-4.7658	103a	0.4401	14.58
97a	-4.7658	104a	0.5572	27.59
97a	-4.7658	105a	0.6462	4.02
97a	-4.7658	107a	0.8399	12.17
97a	-4.7658	111a	1.1426	1.47
97a	-4.7658	112a	1.1935	4.35
97a	-4.7658	113a	1.2910	3.43
98a	-4.7499	105a	0.6462	1.39
99a	-4.7459	103a	0.4401	1.66

38 singlet∆E (eV): 4.83Osc. strength : 7.80E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	101a	-1.2563	2.87
96a	-5.3112	102a	0.2102	6.48
96a	-5.3112	106a	0.7549	1.27
97a	-4.7658	104a	0.5572	21.6
97a	-4.7658	105a	0.6462	1.36
97a	-4.7658	112a	1.1935	1.28
98a	-4.7499	105a	0.6462	11.29
98a	-4.7499	106a	0.7549	2.44
99a	-4.7459	106a	0.7549	3.68
99a	-4.7459	107a	0.8399	2.51

39 singlet∆E (eV): 4.85Osc. strength : 2.81E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	101a	-1.2563	7.14
96a	-5.3112	106a	0.7549	2.22
97a	-4.7658	104a	0.5572	4.48
97a	-4.7658	105a	0.6462	3.78
98a	-4.7499	105a	0.6462	8.99
99a	-4.7459	104a	0.5572	6.65
99a	-4.7459	105a	0.6462	14.7
99a	-4.7459	106a	0.7549	3.4
99a	-4.7459	107a	0.8399	2.89
99a	-4.7459	108a	0.9046	1.63

40 singlet∆E (eV): 4.86Osc. strength : 2.80E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	101a	-1.2563	2.19
95a	-5.5248	102a	0.2102	2.1
95a	-5.5248	103a	0.4401	1.72
96a	-5.3112	102a	0.2102	43.22
96a	-5.3112	104a	0.5572	1.31
97a	-4.7658	106a	0.7549	1.27
98a	-4.7499	105a	0.6462	1.3
99a	-4.7459	103a	0.4401	5.09
99a	-4.7459	106a	0.7549	13.98
100a	-4.3886	109a	0.9995	1.54

41 singlet∆E (eV): 4.88Osc. strength : 3.03E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	101a	-1.2563	3.33
95a	-5.5248	102a	0.2102	1.9
96a	-5.3112	102a	0.2102	6.38
96a	-5.3112	106a	0.7549	1.21
98a	-4.7499	104a	0.5572	1.51
98a	-4.7499	105a	0.6462	2.61
98a	-4.7499	108a	0.9046	3.1
99a	-4.7459	104a	0.5572	8.88
99a	-4.7459	105a	0.6462	5.7
99a	-4.7459	106a	0.7549	6.13

Warning: Σc²_i < 50 %

42 singlet∆E (eV): 4.89Osc. strength : 4.19E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.3112	102a	0.2102	3.55
98a	-4.7499	108a	0.9046	1.28
98a	-4.7499	109a	0.9995	1.55
99a	-4.7459	104a	0.5572	2.65
99a	-4.7459	106a	0.7549	1.64
99a	-4.7459	107a	0.8399	2.03
99a	-4.7459	109a	0.9995	9.16
99a	-4.7459	110a	1.0739	6.39
99a	-4.7459	111a	1.1426	6.24
99a	-4.7459	114a	1.3680	1.76

Warning: Σc²_i < 50 %

43 singlet∆E (eV): 4.90Osc. strength : 5.33E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-4.7499	102a	0.2102	4.48
98a	-4.7499	103a	0.4401	3.48
98a	-4.7499	104a	0.5572	24.92
98a	-4.7499	107a	0.8399	1.22
98a	-4.7499	108a	0.9046	18.1
98a	-4.7499	109a	0.9995	1.84
98a	-4.7499	110a	1.0739	3.18
98a	-4.7499	111a	1.1426	4.26
98a	-4.7499	112a	1.1935	9.82
98a	-4.7499	115a	1.4418	9.8

44 singlet∆E (eV): 4.92Osc. strength : 8.58E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-5.5248	102a	0.2102	4.64
96a	-5.3112	103a	0.4401	1.52
97a	-4.7658	102a	0.2102	2.57
97a	-4.7658	104a	0.5572	9.42
97a	-4.7658	105a	0.6462	25.87
97a	-4.7658	106a	0.7549	1.51
97a	-4.7658	107a	0.8399	2.82
97a	-4.7658	108a	0.9046	9.58
97a	-4.7658	109a	0.9995	1.67
97a	-4.7658	111a	1.1426	9.85

45 singlet∆E (eV): 4.93Osc. strength : 2.50E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	101a	-1.2563	1.01
95a	-5.5248	102a	0.2102	38.07
95a	-5.5248	104a	0.5572	1.1
96a	-5.3112	102a	0.2102	1.5
96a	-5.3112	103a	0.4401	7.05
96a	-5.3112	104a	0.5572	1.7
96a	-5.3112	105a	0.6462	1.18
96a	-5.3112	106a	0.7549	1.11
97a	-4.7658	105a	0.6462	6.14
97a	-4.7658	108a	0.9046	1.54

46 singlet∆E (eV): 4.95Osc. strength : 2.80E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-5.5248	102a	0.2102	1.84
96a	-5.3112	106a	0.7549	5.19
97a	-4.7658	105a	0.6462	2.74
97a	-4.7658	106a	0.7549	1.22
97a	-4.7658	107a	0.8399	1.33
98a	-4.7499	107a	0.8399	1.24
98a	-4.7499	110a	1.0739	1.15
99a	-4.7459	104a	0.5572	1.01
99a	-4.7459	106a	0.7549	5.76
99a	-4.7459	107a	0.8399	13.47

Warning: Σc²_i < 50 %

47 singlet∆E (eV): 4.97Osc. strength : 1.48E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.7658	105a	0.6462	1.81
97a	-4.7658	106a	0.7549	1.37
97a	-4.7658	109a	0.9995	33.29
97a	-4.7658	110a	1.0739	5.16
97a	-4.7658	111a	1.1426	8.74
97a	-4.7658	112a	1.1935	4.96
97a	-4.7658	113a	1.2910	5.07
97a	-4.7658	114a	1.3680	11.25
97a	-4.7658	117a	1.5512	10.14
99a	-4.7459	109a	0.9995	3.09

48 singlet∆E (eV): 4.98Osc. strength : 7.59E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-5.5248	102a	0.2102	10.49
96a	-5.3112	106a	0.7549	3.2
98a	-4.7499	105a	0.6462	1.5
99a	-4.7459	104a	0.5572	2.36
99a	-4.7459	105a	0.6462	1.1
99a	-4.7459	106a	0.7549	3.11
99a	-4.7459	108a	0.9046	4.33
99a	-4.7459	109a	0.9995	2.53
99a	-4.7459	110a	1.0739	2.72
99a	-4.7459	111a	1.1426	3.13

Warning: Σc²_i < 50 %

49 singlet∆E (eV): 5.02Osc. strength : 8.64E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.7658	105a	0.6462	1.23
99a	-4.7459	109a	0.9995	1.24
99a	-4.7459	112a	1.1935	1.67
100a	-4.3886	104a	0.5572	1.04
100a	-4.3886	109a	0.9995	2.48
100a	-4.3886	112a	1.1935	9.59
100a	-4.3886	113a	1.2910	10.81
100a	-4.3886	114a	1.3680	41.93
100a	-4.3886	116a	1.4899	5.33
100a	-4.3886	117a	1.5512	7.12

50 singlet∆E (eV): 5.03Osc. strength : 2.31E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-4.7499	104a	0.5572	2.86
98a	-4.7499	105a	0.6462	2.04
98a	-4.7499	109a	0.9995	27.08
98a	-4.7499	110a	1.0739	13.42
98a	-4.7499	111a	1.1426	6.12
98a	-4.7499	112a	1.1935	12.67
98a	-4.7499	113a	1.2910	1.71
98a	-4.7499	114a	1.3680	2.79
98a	-4.7499	117a	1.5512	16.17
99a	-4.7459	109a	0.9995	1.28

51 singlet∆E (eV): 5.06Osc. strength : 5.11E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-5.9386	102a	0.2102	1.07
95a	-5.5248	102a	0.2102	5.65
96a	-5.3112	103a	0.4401	2.97
96a	-5.3112	105a	0.6462	2.15
97a	-4.7658	108a	0.9046	2.42
98a	-4.7499	108a	0.9046	1.43
99a	-4.7459	105a	0.6462	2.8
99a	-4.7459	108a	0.9046	13.49
99a	-4.7459	110a	1.0739	5.19
99a	-4.7459	112a	1.1935	2.92

Warning: Σc²_i < 50 %

52 singlet∆E (eV): 5.10Osc. strength : 2.86E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-5.9386	102a	0.2102	1.73
93a	-5.8788	102a	0.2102	3.22
94a	-5.8261	102a	0.2102	4.15
95a	-5.5248	102a	0.2102	4.68
95a	-5.5248	103a	0.4401	1.3
96a	-5.3112	103a	0.4401	19.66
96a	-5.3112	106a	0.7549	1.44
98a	-4.7499	107a	0.8399	4.74
98a	-4.7499	112a	1.1935	1.15
99a	-4.7459	107a	0.8399	1.22

Warning: Σc²_i < 50 %

53 singlet∆E (eV): 5.12Osc. strength : 4.05E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-5.8788	102a	0.2102	1.11
94a	-5.8261	102a	0.2102	2.25
96a	-5.3112	103a	0.4401	13.43
96a	-5.3112	105a	0.6462	2.97
98a	-4.7499	104a	0.5572	2.52
98a	-4.7499	107a	0.8399	16.08
98a	-4.7499	108a	0.9046	2.17
98a	-4.7499	112a	1.1935	1.53
99a	-4.7459	105a	0.6462	1.22
99a	-4.7459	108a	0.9046	6.02

Warning: Σc²_i < 50 %

54 singlet∆E (eV): 5.13Osc. strength : 4.01E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-4.7499	103a	0.4401	1.38
98a	-4.7499	104a	0.5572	4.45
98a	-4.7499	107a	0.8399	44.42
98a	-4.7499	108a	0.9046	1.57
98a	-4.7499	109a	0.9995	1.47
98a	-4.7499	112a	1.1935	4.49
99a	-4.7459	107a	0.8399	5.39
99a	-4.7459	108a	0.9046	5.64
99a	-4.7459	111a	1.1426	1.18
100a	-4.3886	113a	1.2910	2.28

55 singlet∆E (eV): 5.13Osc. strength : 1.99E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-5.5248	102a	0.2102	2.79
96a	-5.3112	104a	0.5572	1.68
96a	-5.3112	106a	0.7549	1.81
97a	-4.7658	109a	0.9995	3.56
98a	-4.7499	109a	0.9995	1.57
99a	-4.7459	107a	0.8399	4.48
99a	-4.7459	108a	0.9046	7.62
99a	-4.7459	109a	0.9995	21.31
99a	-4.7459	111a	1.1426	6.07
100a	-4.3886	115a	1.4418	17.71

56 singlet∆E (eV): 5.16Osc. strength : 9.45E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.7658	104a	0.5572	11.31
97a	-4.7658	107a	0.8399	15.6
97a	-4.7658	108a	0.9046	30.19
97a	-4.7658	109a	0.9995	7.5
97a	-4.7658	110a	1.0739	3.17
97a	-4.7658	111a	1.1426	3.3
97a	-4.7658	112a	1.1935	1.74
97a	-4.7658	118a	1.6758	2.82
99a	-4.7459	108a	0.9046	6.26
99a	-4.7459	111a	1.1426	3.42

57 singlet∆E (eV): 5.17Osc. strength : 8.25E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-5.8261	102a	0.2102	1.34
96a	-5.3112	103a	0.4401	5.48
96a	-5.3112	105a	0.6462	2.66
96a	-5.3112	106a	0.7549	1.64
97a	-4.7658	108a	0.9046	2.52
98a	-4.7499	105a	0.6462	2.21
98a	-4.7499	106a	0.7549	1.54
98a	-4.7499	108a	0.9046	1.77
98a	-4.7499	111a	1.1426	1.28
98a	-4.7499	112a	1.1935	1.71

Warning: Σc²_i < 50 %

58 singlet∆E (eV): 5.18Osc. strength : 9.84E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-5.5248	103a	0.4401	1.45
96a	-5.3112	103a	0.4401	2.25
98a	-4.7499	103a	0.4401	1.34
98a	-4.7499	105a	0.6462	5.83
98a	-4.7499	106a	0.7549	19.98
98a	-4.7499	108a	0.9046	15.36
98a	-4.7499	109a	0.9995	1.02
98a	-4.7499	110a	1.0739	13.06
98a	-4.7499	111a	1.1426	5.8
98a	-4.7499	112a	1.1935	5.67

59 singlet∆E (eV): 5.19Osc. strength : 5.23E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-5.5248	102a	0.2102	1.17
96a	-5.3112	104a	0.5572	2.13
97a	-4.7658	106a	0.7549	1.27
97a	-4.7658	107a	0.8399	3.48
97a	-4.7658	108a	0.9046	2.75
97a	-4.7658	109a	0.9995	1.38
97a	-4.7658	111a	1.1426	1.11
98a	-4.7499	111a	1.1426	1.58
99a	-4.7459	105a	0.6462	1.29
99a	-4.7459	109a	0.9995	15.19

Warning: Σc²_i < 50 %

60 singlet∆E (eV): 5.20Osc. strength : 3.65E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-5.9386	102a	0.2102	3.03
92a	-5.9386	103a	0.4401	1.55
93a	-5.8788	102a	0.2102	3.27
94a	-5.8261	102a	0.2102	4.56
95a	-5.5248	103a	0.4401	9.77
97a	-4.7658	103a	0.4401	1.55
97a	-4.7658	106a	0.7549	24
97a	-4.7658	107a	0.8399	5.01
97a	-4.7658	110a	1.0739	10.7
97a	-4.7658	111a	1.1426	8.64

61 singlet∆E (eV): 5.20Osc. strength : 1.10E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-5.9386	102a	0.2102	6.51
92a	-5.9386	103a	0.4401	3.45
93a	-5.8788	102a	0.2102	9.93
94a	-5.8261	102a	0.2102	4.88
95a	-5.5248	103a	0.4401	21.93
96a	-5.3112	102a	0.2102	1.98
96a	-5.3112	103a	0.4401	1.04
96a	-5.3112	105a	0.6462	1.14
97a	-4.7658	103a	0.4401	1.03
97a	-4.7658	106a	0.7549	9.89

62 singlet∆E (eV): 5.26Osc. strength : 5.55E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-5.8261	102a	0.2102	3.53
96a	-5.3112	104a	0.5572	2.01
96a	-5.3112	106a	0.7549	1.71
97a	-4.7658	111a	1.1426	1.72
98a	-4.7499	104a	0.5572	2.21
98a	-4.7499	106a	0.7549	4.51
98a	-4.7499	107a	0.8399	4.66
98a	-4.7499	109a	0.9995	12.7
98a	-4.7499	110a	1.0739	11.64
98a	-4.7499	111a	1.1426	9.61

63 singlet∆E (eV): 5.26Osc. strength : 2.38E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-5.8261	102a	0.2102	1.4
95a	-5.5248	102a	0.2102	2.01
96a	-5.3112	103a	0.4401	3.76
96a	-5.3112	105a	0.6462	12.63
96a	-5.3112	106a	0.7549	2.27
96a	-5.3112	108a	0.9046	1.56
97a	-4.7658	113a	1.2910	1.57
98a	-4.7499	106a	0.7549	1.3
98a	-4.7499	109a	0.9995	4.58
98a	-4.7499	110a	1.0739	3.09

Warning: Σc²_i < 50 %

64 singlet∆E (eV): 5.28Osc. strength : 5.26E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-5.8261	102a	0.2102	9.05
96a	-5.3112	103a	0.4401	9.87
96a	-5.3112	104a	0.5572	2.07
96a	-5.3112	106a	0.7549	1.67
98a	-4.7499	106a	0.7549	1.06
98a	-4.7499	111a	1.1426	6.09
98a	-4.7499	112a	1.1935	1.82
99a	-4.7459	108a	0.9046	3.95
99a	-4.7459	109a	0.9995	8.24
99a	-4.7459	110a	1.0739	9.77

65 singlet∆E (eV): 5.30Osc. strength : 4.39E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-5.8788	102a	0.2102	9.46
94a	-5.8261	102a	0.2102	23.56
95a	-5.5248	103a	0.4401	1
96a	-5.3112	103a	0.4401	1.46
96a	-5.3112	105a	0.6462	2.91
96a	-5.3112	106a	0.7549	1.2
97a	-4.7658	105a	0.6462	1.19
97a	-4.7658	108a	0.9046	2.79
97a	-4.7658	109a	0.9995	5.32
97a	-4.7658	111a	1.1426	5.4

66 singlet∆E (eV): 5.30Osc. strength : 1.62E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-5.8788	102a	0.2102	2.14
94a	-5.8261	102a	0.2102	11.24
95a	-5.5248	103a	0.4401	1.54
95a	-5.5248	107a	0.8399	1.28
96a	-5.3112	102a	0.2102	1.09
96a	-5.3112	104a	0.5572	22.56
96a	-5.3112	107a	0.8399	1.03
97a	-4.7658	105a	0.6462	1.4
97a	-4.7658	108a	0.9046	3.04
97a	-4.7658	109a	0.9995	2.24

Warning: Σc²_i < 50 %

67 singlet∆E (eV): 5.32Osc. strength : 1.97E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-5.8261	102a	0.2102	1.72
95a	-5.5248	105a	0.6462	2.69
95a	-5.5248	106a	0.7549	5.28
96a	-5.3112	103a	0.4401	1.32
96a	-5.3112	104a	0.5572	7.27
96a	-5.3112	106a	0.7549	2.41
96a	-5.3112	108a	0.9046	1.25
96a	-5.3112	110a	1.0739	2.18
97a	-4.7658	109a	0.9995	2.21
97a	-4.7658	111a	1.1426	2.86

Warning: Σc²_i < 50 %

68 singlet∆E (eV): 5.33Osc. strength : 1.54E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-5.8788	102a	0.2102	7.24
94a	-5.8261	102a	0.2102	4.52
95a	-5.5248	103a	0.4401	1.77
95a	-5.5248	104a	0.5572	3.34
95a	-5.5248	105a	0.6462	3.45
95a	-5.5248	106a	0.7549	4.93
95a	-5.5248	107a	0.8399	2.07
96a	-5.3112	104a	0.5572	6.96
96a	-5.3112	106a	0.7549	1.87
96a	-5.3112	107a	0.8399	5.59

Warning: Σc²_i < 50 %

69 singlet∆E (eV): 5.35Osc. strength : 1.42E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.3112	105a	0.6462	6.37
98a	-4.7499	106a	0.7549	2.96
98a	-4.7499	107a	0.8399	1.79
98a	-4.7499	108a	0.9046	2.99
98a	-4.7499	109a	0.9995	24
98a	-4.7499	110a	1.0739	1.75
98a	-4.7499	111a	1.1426	12.94
98a	-4.7499	112a	1.1935	3.4
98a	-4.7499	113a	1.2910	4.86
98a	-4.7499	114a	1.3680	1.15

70 singlet∆E (eV): 5.35Osc. strength : 1.22E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-5.8261	102a	0.2102	4.51
95a	-5.5248	106a	0.7549	6.6
95a	-5.5248	108a	0.9046	1.76
96a	-5.3112	104a	0.5572	14.94
96a	-5.3112	105a	0.6462	9.91
96a	-5.3112	106a	0.7549	9.19
96a	-5.3112	112a	1.1935	1.74
96a	-5.3112	113a	1.2910	1.51
99a	-4.7459	107a	0.8399	2.21
99a	-4.7459	112a	1.1935	3.88

71 singlet∆E (eV): 5.35Osc. strength : 5.86E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-7.2592	101a	-1.2563	1.07
93a	-5.8788	102a	0.2102	4.67
94a	-5.8261	102a	0.2102	1.51
95a	-5.5248	102a	0.2102	3.23
95a	-5.5248	106a	0.7549	2.5
96a	-5.3112	103a	0.4401	1.36
96a	-5.3112	104a	0.5572	1.83
96a	-5.3112	105a	0.6462	13.19
96a	-5.3112	106a	0.7549	1.8
97a	-4.7658	110a	1.0739	1.45

Warning: Σc²_i < 50 %

72 singlet∆E (eV): 5.37Osc. strength : 1.04E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-7.2592	101a	-1.2563	6.66
92a	-5.9386	102a	0.2102	1.1
93a	-5.8788	102a	0.2102	1.8
95a	-5.5248	106a	0.7549	2.06
96a	-5.3112	104a	0.5572	2.02
97a	-4.7658	106a	0.7549	1.36
97a	-4.7658	107a	0.8399	7.74
97a	-4.7658	110a	1.0739	22.56
97a	-4.7658	113a	1.2910	16.82
97a	-4.7658	117a	1.5512	1.21

73 singlet∆E (eV): 5.37Osc. strength : 8.58E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-7.2592	101a	-1.2563	38.14
92a	-5.9386	102a	0.2102	1.86
96a	-5.3112	104a	0.5572	6.84
96a	-5.3112	106a	0.7549	6.78
97a	-4.7658	107a	0.8399	3.6
97a	-4.7658	108a	0.9046	1.14
97a	-4.7658	109a	0.9995	2.71
97a	-4.7658	110a	1.0739	10.9
97a	-4.7658	112a	1.1935	1.91
97a	-4.7658	113a	1.2910	2.57

74 singlet∆E (eV): 5.38Osc. strength : 3.84E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-7.2592	101a	-1.2563	5.89
92a	-5.9386	102a	0.2102	10.93
92a	-5.9386	103a	0.4401	1.58
93a	-5.8788	102a	0.2102	11.82
93a	-5.8788	103a	0.4401	1.02
95a	-5.5248	105a	0.6462	1.23
96a	-5.3112	103a	0.4401	2.07
96a	-5.3112	104a	0.5572	1.79
96a	-5.3112	105a	0.6462	1.13
96a	-5.3112	106a	0.7549	2.71

Warning: Σc²_i < 50 %

75 singlet∆E (eV): 5.38Osc. strength : 2.75E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-7.2592	101a	-1.2563	3.21
92a	-5.9386	102a	0.2102	13.86
92a	-5.9386	103a	0.4401	3.47
93a	-5.8788	102a	0.2102	1.17
95a	-5.5248	105a	0.6462	1.51
96a	-5.3112	103a	0.4401	2.01
96a	-5.3112	105a	0.6462	11.85
96a	-5.3112	106a	0.7549	3.81
96a	-5.3112	109a	0.9995	1.18
97a	-4.7658	108a	0.9046	5.37

Warning: Σc²_i < 50 %

76 singlet∆E (eV): 5.39Osc. strength : 2.92E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-7.2592	101a	-1.2563	29.06
92a	-5.9386	102a	0.2102	7.39
92a	-5.9386	103a	0.4401	1.38
95a	-5.5248	103a	0.4401	3.75
95a	-5.5248	110a	1.0739	1.17
96a	-5.3112	104a	0.5572	1.55
96a	-5.3112	106a	0.7549	15.33
97a	-4.7658	112a	1.1935	3.83
99a	-4.7459	110a	1.0739	3.13
99a	-4.7459	111a	1.1426	1.96

77 singlet∆E (eV): 5.39Osc. strength : 1.06E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-7.2592	101a	-1.2563	6.45
92a	-5.9386	102a	0.2102	1.91
93a	-5.8788	102a	0.2102	3.22
95a	-5.5248	104a	0.5572	2.08
95a	-5.5248	106a	0.7549	3.28
96a	-5.3112	104a	0.5572	1.66
96a	-5.3112	105a	0.6462	8.19
96a	-5.3112	109a	0.9995	3.34
96a	-5.3112	110a	1.0739	1
97a	-4.7658	110a	1.0739	1.9

Warning: Σc²_i < 50 %

78 singlet∆E (eV): 5.40Osc. strength : 1.17E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-7.2592	101a	-1.2563	2.52
92a	-5.9386	102a	0.2102	1.12
92a	-5.9386	103a	0.4401	1.32
93a	-5.8788	102a	0.2102	7.42
94a	-5.8261	102a	0.2102	4.72
95a	-5.5248	102a	0.2102	1.46
95a	-5.5248	103a	0.4401	27.32
95a	-5.5248	104a	0.5572	1.41
95a	-5.5248	105a	0.6462	5.19
95a	-5.5248	106a	0.7549	1.94

79 singlet∆E (eV): 5.43Osc. strength : 7.69E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2999	106a	0.7549	3.56
89a	-6.2999	107a	0.8399	1.25
90a	-6.1619	106a	0.7549	9.71
90a	-6.1619	107a	0.8399	6.95
90a	-6.1619	110a	1.0739	6.97
90a	-6.1619	111a	1.1426	1.37
90a	-6.1619	112a	1.1935	1.18
91a	-6.0298	102a	0.2102	3.9
91a	-6.0298	106a	0.7549	3.38
91a	-6.0298	107a	0.8399	1.18

Warning: Σc²_i < 50 %

80 singlet∆E (eV): 5.44Osc. strength : 4.12E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.1619	102a	0.2102	1.42
93a	-5.8788	102a	0.2102	4.5
95a	-5.5248	103a	0.4401	3.51
95a	-5.5248	104a	0.5572	6.34
95a	-5.5248	105a	0.6462	1.36
95a	-5.5248	106a	0.7549	4.84
96a	-5.3112	102a	0.2102	1.63
96a	-5.3112	105a	0.6462	4.94
96a	-5.3112	107a	0.8399	2.32
96a	-5.3112	109a	0.9995	1.73

Warning: Σc²_i < 50 %

81 singlet∆E (eV): 5.44Osc. strength : 5.13E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.1619	103a	0.4401	1.07
90a	-6.1619	110a	1.0739	1.31
91a	-6.0298	102a	0.2102	24.5
91a	-6.0298	104a	0.5572	1.79
91a	-6.0298	106a	0.7549	1.23
92a	-5.9386	103a	0.4401	1.16
93a	-5.8788	106a	0.7549	1.88
95a	-5.5248	105a	0.6462	5.29
98a	-4.7499	105a	0.6462	1.74
98a	-4.7499	108a	0.9046	1.41

Warning: Σc²_i < 50 %

82 singlet∆E (eV): 5.45Osc. strength : 3.48E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2999	110a	1.0739	1.05
90a	-6.1619	103a	0.4401	1.07
90a	-6.1619	106a	0.7549	4.28
91a	-6.0298	102a	0.2102	21.02
91a	-6.0298	104a	0.5572	1.22
91a	-6.0298	106a	0.7549	1.64
91a	-6.0298	110a	1.0739	1.02
95a	-5.5248	105a	0.6462	2.46
97a	-4.7658	114a	1.3680	1.37
98a	-4.7499	109a	0.9995	1.71

Warning: Σc²_i < 50 %

83 singlet∆E (eV): 5.46Osc. strength : 1.22E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.1619	102a	0.2102	1.23
92a	-5.9386	102a	0.2102	1.43
93a	-5.8788	102a	0.2102	2.23
95a	-5.5248	104a	0.5572	24.56
95a	-5.5248	105a	0.6462	14.95
95a	-5.5248	106a	0.7549	5.73
96a	-5.3112	102a	0.2102	1.23
96a	-5.3112	110a	1.0739	1.32
96a	-5.3112	114a	1.3680	1.09
97a	-4.7658	109a	0.9995	1.96

84 singlet∆E (eV): 5.47Osc. strength : 6.80E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.1619	106a	0.7549	3.37
91a	-6.0298	102a	0.2102	1.14
91a	-6.0298	106a	0.7549	2.03
91a	-6.0298	110a	1.0739	1.61
92a	-5.9386	102a	0.2102	6.09
95a	-5.5248	103a	0.4401	1.23
95a	-5.5248	104a	0.5572	6.75
95a	-5.5248	105a	0.6462	16.9
96a	-5.3112	103a	0.4401	1.32
96a	-5.3112	107a	0.8399	2.6

Warning: Σc²_i < 50 %

85 singlet∆E (eV): 5.48Osc. strength : 3.45E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.1619	102a	0.2102	1.95
91a	-6.0298	102a	0.2102	2.62
95a	-5.5248	104a	0.5572	5.54
95a	-5.5248	106a	0.7549	1.59
96a	-5.3112	107a	0.8399	1.06
96a	-5.3112	110a	1.0739	1.74
98a	-4.7499	109a	0.9995	1.17
98a	-4.7499	113a	1.2910	1.99
98a	-4.7499	114a	1.3680	2.94
98a	-4.7499	117a	1.5512	1.05

Warning: Σc²_i < 50 %

86 singlet∆E (eV): 5.49Osc. strength : 1.47E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.1619	102a	0.2102	1.1
91a	-6.0298	102a	0.2102	13.47
94a	-5.8261	105a	0.6462	1.15
98a	-4.7499	108a	0.9046	2.9
98a	-4.7499	109a	0.9995	1.95
98a	-4.7499	111a	1.1426	12.13
98a	-4.7499	113a	1.2910	3.01
98a	-4.7499	115a	1.4418	24.69
98a	-4.7499	116a	1.4899	3.41
98a	-4.7499	118a	1.6758	1.78

87 singlet∆E (eV): 5.49Osc. strength : 1.15E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2999	106a	0.7549	2.44
89a	-6.2999	110a	1.0739	3.18
90a	-6.1619	106a	0.7549	10.3
90a	-6.1619	108a	0.9046	2.09
90a	-6.1619	110a	1.0739	4.4
91a	-6.0298	102a	0.2102	1.5
91a	-6.0298	106a	0.7549	12.08
91a	-6.0298	108a	0.9046	2.43
91a	-6.0298	110a	1.0739	6.53
92a	-5.9386	110a	1.0739	1.47

Warning: Σc²_i < 50 %

88 singlet∆E (eV): 5.50Osc. strength : 3.89E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-7.3419	101a	-1.2563	4.83
90a	-6.1619	102a	0.2102	3.96
91a	-6.0298	102a	0.2102	1.8
94a	-5.8261	103a	0.4401	2.31
95a	-5.5248	104a	0.5572	9.12
95a	-5.5248	105a	0.6462	17.25
96a	-5.3112	107a	0.8399	2.25
97a	-4.7658	111a	1.1426	1.83
97a	-4.7658	114a	1.3680	11.96
99a	-4.7459	114a	1.3680	5.5

89 singlet∆E (eV): 5.50Osc. strength : 9.74E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-7.3419	101a	-1.2563	88.95

90 singlet∆E (eV): 5.52Osc. strength : 2.19E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.1619	106a	0.7549	1.53
95a	-5.5248	104a	0.5572	3.24
97a	-4.7658	111a	1.1426	3.03
97a	-4.7658	114a	1.3680	9.62
97a	-4.7658	117a	1.5512	1.08
98a	-4.7499	111a	1.1426	2.76
98a	-4.7499	112a	1.1935	1.6
98a	-4.7499	114a	1.3680	6.13
98a	-4.7499	116a	1.4899	2.2
98a	-4.7499	117a	1.5512	1.78

Warning: Σc²_i < 50 %

91 singlet∆E (eV): 5.54Osc. strength : 7.24E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.1619	102a	0.2102	1.01
95a	-5.5248	104a	0.5572	2.48
95a	-5.5248	105a	0.6462	4.13
96a	-5.3112	109a	0.9995	1.1
97a	-4.7658	111a	1.1426	2.11
97a	-4.7658	114a	1.3680	2.39
97a	-4.7658	116a	1.4899	1.26
98a	-4.7499	111a	1.1426	2.62
98a	-4.7499	112a	1.1935	5.55
98a	-4.7499	113a	1.2910	3.81

Warning: Σc²_i < 50 %

92 singlet∆E (eV): 5.55Osc. strength : 2.30E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.1619	102a	0.2102	7.61
91a	-6.0298	103a	0.4401	1.09
93a	-5.8788	103a	0.4401	2.62
94a	-5.8261	103a	0.4401	1.41
95a	-5.5248	106a	0.7549	1.26
97a	-4.7658	111a	1.1426	1.86
97a	-4.7658	114a	1.3680	2.61
97a	-4.7658	117a	1.5512	1.15
98a	-4.7499	107a	0.8399	1.71
98a	-4.7499	110a	1.0739	1.47

Warning: Σc²_i < 50 %

93 singlet∆E (eV): 5.56Osc. strength : 9.69E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2999	103a	0.4401	1.56
90a	-6.1619	102a	0.2102	23.88
90a	-6.1619	103a	0.4401	1.03
91a	-6.0298	103a	0.4401	2.11
93a	-5.8788	103a	0.4401	13.91
94a	-5.8261	103a	0.4401	2.34
95a	-5.5248	106a	0.7549	4.6
96a	-5.3112	108a	0.9046	1.37
96a	-5.3112	109a	0.9995	3.83
96a	-5.3112	110a	1.0739	1.4

94 singlet∆E (eV): 5.58Osc. strength : 5.93E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-5.8261	103a	0.4401	1.84
95a	-5.5248	105a	0.6462	1.52
95a	-5.5248	106a	0.7549	1.24
95a	-5.5248	110a	1.0739	1.05
96a	-5.3112	107a	0.8399	1.51
96a	-5.3112	108a	0.9046	2.31
96a	-5.3112	109a	0.9995	1.86
97a	-4.7658	115a	1.4418	1.46
97a	-4.7658	116a	1.4899	1.91
98a	-4.7499	116a	1.4899	1.15

Warning: Σc²_i < 50 %

95 singlet∆E (eV): 5.59Osc. strength : 1.30E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2999	102a	0.2102	4.36
90a	-6.1619	103a	0.4401	1.43
92a	-5.9386	103a	0.4401	1.36
93a	-5.8788	103a	0.4401	1.84
94a	-5.8261	103a	0.4401	6.7
95a	-5.5248	103a	0.4401	2.35
95a	-5.5248	104a	0.5572	3.16
95a	-5.5248	106a	0.7549	1.08
95a	-5.5248	107a	0.8399	1.77
96a	-5.3112	106a	0.7549	6.52

Warning: Σc²_i < 50 %

96 singlet∆E (eV): 5.60Osc. strength : 6.13E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-5.8261	103a	0.4401	1.81
94a	-5.8261	106a	0.7549	1.11
95a	-5.5248	104a	0.5572	5.28
96a	-5.3112	107a	0.8399	2.48
96a	-5.3112	108a	0.9046	7.91
96a	-5.3112	109a	0.9995	1.15
97a	-4.7658	108a	0.9046	1.19
97a	-4.7658	110a	1.0739	1.81
97a	-4.7658	111a	1.1426	4.15
97a	-4.7658	115a	1.4418	18.71

Warning: Σc²_i < 50 %

97 singlet∆E (eV): 5.61Osc. strength : 3.97E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2999	102a	0.2102	1.3
93a	-5.8788	106a	0.7549	1.05
94a	-5.8261	103a	0.4401	7.47
95a	-5.5248	104a	0.5572	1.99
96a	-5.3112	107a	0.8399	10.91
96a	-5.3112	108a	0.9046	10.9
96a	-5.3112	109a	0.9995	7.59
96a	-5.3112	111a	1.1426	1.27
96a	-5.3112	112a	1.1935	1.25
97a	-4.7658	111a	1.1426	1

Warning: Σc²_i < 50 %

98 singlet∆E (eV): 5.62Osc. strength : 8.84E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2999	102a	0.2102	2.33
90a	-6.1619	102a	0.2102	1.81
90a	-6.1619	103a	0.4401	1.66
92a	-5.9386	102a	0.2102	1.85
92a	-5.9386	105a	0.6462	1.12
93a	-5.8788	103a	0.4401	1.27
94a	-5.8261	103a	0.4401	21.14
94a	-5.8261	105a	0.6462	1.14
94a	-5.8261	106a	0.7549	1.74
95a	-5.5248	103a	0.4401	1.23

Warning: Σc²_i < 50 %

99 singlet∆E (eV): 5.63Osc. strength : 2.06E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	102a	0.2102	4.52
89a	-6.2999	102a	0.2102	2.22
90a	-6.1619	102a	0.2102	2.09
91a	-6.0298	105a	0.6462	1.21
92a	-5.9386	103a	0.4401	1.79
93a	-5.8788	104a	0.5572	3.47
94a	-5.8261	103a	0.4401	7.27
94a	-5.8261	104a	0.5572	12.02
95a	-5.5248	106a	0.7549	6.9
95a	-5.5248	107a	0.8399	1.78

Warning: Σc²_i < 50 %

100 singlet∆E (eV): 5.64Osc. strength : 1.11E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2999	102a	0.2102	2.84
90a	-6.1619	106a	0.7549	1.61
92a	-5.9386	103a	0.4401	1.08
92a	-5.9386	106a	0.7549	1.01
93a	-5.8788	103a	0.4401	1.13
94a	-5.8261	103a	0.4401	1.18
94a	-5.8261	105a	0.6462	1.35
94a	-5.8261	106a	0.7549	2.47
95a	-5.5248	106a	0.7549	1.75
96a	-5.3112	108a	0.9046	1.57

Warning: Σc²_i < 50 %

101 singlet∆E (eV): 5.65Osc. strength : 6.01E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	102a	0.2102	3.79
89a	-6.2999	102a	0.2102	1.7
89a	-6.2999	106a	0.7549	1.11
92a	-5.9386	103a	0.4401	1.5
93a	-5.8788	104a	0.5572	2.21
94a	-5.8261	103a	0.4401	5.81
94a	-5.8261	104a	0.5572	15.7
94a	-5.8261	106a	0.7549	2.79
94a	-5.8261	109a	0.9995	1.13
94a	-5.8261	112a	1.1935	1.99

Warning: Σc²_i < 50 %

102 singlet∆E (eV): 5.66Osc. strength : 1.31E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-5.5248	107a	0.8399	1.28
96a	-5.3112	108a	0.9046	1.97
98a	-4.7499	111a	1.1426	2.8
98a	-4.7499	113a	1.2910	3.66
98a	-4.7499	114a	1.3680	20.99
98a	-4.7499	115a	1.4418	1.43
98a	-4.7499	117a	1.5512	31.67
99a	-4.7459	111a	1.1426	1.2
99a	-4.7459	113a	1.2910	2.16
99a	-4.7459	116a	1.4899	5.71

103 singlet∆E (eV): 5.67Osc. strength : 6.08E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2999	102a	0.2102	4.21
90a	-6.1619	103a	0.4401	1.29
92a	-5.9386	103a	0.4401	1.72
93a	-5.8788	102a	0.2102	2.97
93a	-5.8788	106a	0.7549	2.12
94a	-5.8261	103a	0.4401	4.38
94a	-5.8261	104a	0.5572	4.21
94a	-5.8261	105a	0.6462	1.71
94a	-5.8261	106a	0.7549	5.52
94a	-5.8261	107a	0.8399	1.43

Warning: Σc²_i < 50 %

104 singlet∆E (eV): 5.69Osc. strength : 6.87E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-5.8261	104a	0.5572	2.33
96a	-5.3112	110a	1.0739	2.79
96a	-5.3112	111a	1.1426	2.29
98a	-4.7499	112a	1.1935	1.86
98a	-4.7499	113a	1.2910	12.75
98a	-4.7499	116a	1.4899	44.83
98a	-4.7499	119a	1.7454	1.33
99a	-4.7459	113a	1.2910	4.04
99a	-4.7459	114a	1.3680	1.45
100a	-4.3886	119a	1.7454	1.28

105 singlet∆E (eV): 5.69Osc. strength : 2.56E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2999	102a	0.2102	2.18
92a	-5.9386	105a	0.6462	1.52
92a	-5.9386	106a	0.7549	2.48
93a	-5.8788	104a	0.5572	1.97
93a	-5.8788	106a	0.7549	2.47
94a	-5.8261	104a	0.5572	3.43
94a	-5.8261	105a	0.6462	17.95
94a	-5.8261	108a	0.9046	1.62
95a	-5.5248	106a	0.7549	2.23
95a	-5.5248	107a	0.8399	2.22

Warning: Σc²_i < 50 %

106 singlet∆E (eV): 5.70Osc. strength : 5.99E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2999	102a	0.2102	3.4
89a	-6.2999	106a	0.7549	2.35
93a	-5.8788	102a	0.2102	1.16
93a	-5.8788	103a	0.4401	1
94a	-5.8261	103a	0.4401	7.88
94a	-5.8261	104a	0.5572	2.32
94a	-5.8261	105a	0.6462	6.77
94a	-5.8261	112a	1.1935	2.08
95a	-5.5248	106a	0.7549	1.95
95a	-5.5248	107a	0.8399	5.01

Warning: Σc²_i < 50 %

107 singlet∆E (eV): 5.71Osc. strength : 1.39E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2999	102a	0.2102	2.67
89a	-6.2999	106a	0.7549	2.95
90a	-6.1619	103a	0.4401	1.57
91a	-6.0298	106a	0.7549	5.02
91a	-6.0298	117a	1.5512	1.93
93a	-5.8788	103a	0.4401	2.73
93a	-5.8788	104a	0.5572	1.21
93a	-5.8788	105a	0.6462	2.02
93a	-5.8788	106a	0.7549	2.47
94a	-5.8261	106a	0.7549	1.55

Warning: Σc²_i < 50 %

108 singlet∆E (eV): 5.71Osc. strength : 2.08E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.0298	106a	0.7549	1.16
92a	-5.9386	102a	0.2102	1.55
92a	-5.9386	103a	0.4401	1.27
93a	-5.8788	104a	0.5572	2.21
94a	-5.8261	103a	0.4401	1.1
94a	-5.8261	105a	0.6462	3.36
95a	-5.5248	107a	0.8399	2.19
96a	-5.3112	109a	0.9995	4.98
96a	-5.3112	110a	1.0739	1.24
96a	-5.3112	111a	1.1426	2.82

Warning: Σc²_i < 50 %

109 singlet∆E (eV): 5.72Osc. strength : 1.26E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.0298	103a	0.4401	1.07
92a	-5.9386	102a	0.2102	1.29
93a	-5.8788	103a	0.4401	4.1
94a	-5.8261	103a	0.4401	1.52
95a	-5.5248	107a	0.8399	1.39
95a	-5.5248	108a	0.9046	3.56
96a	-5.3112	109a	0.9995	5.41
96a	-5.3112	110a	1.0739	2.17
96a	-5.3112	111a	1.1426	1.77
97a	-4.7658	112a	1.1935	4.01

Warning: Σc²_i < 50 %

110 singlet∆E (eV): 5.73Osc. strength : 1.76E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	102a	0.2102	2.03
89a	-6.2999	102a	0.2102	4.96
89a	-6.2999	103a	0.4401	1.66
90a	-6.1619	102a	0.2102	5.16
90a	-6.1619	103a	0.4401	3.42
93a	-5.8788	103a	0.4401	17.19
93a	-5.8788	106a	0.7549	2.1
94a	-5.8261	105a	0.6462	10.99
95a	-5.5248	106a	0.7549	1.81
96a	-5.3112	107a	0.8399	1.03

111 singlet∆E (eV): 5.74Osc. strength : 1.11E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2999	102a	0.2102	3.61
89a	-6.2999	103a	0.4401	1.24
89a	-6.2999	106a	0.7549	1.49
90a	-6.1619	102a	0.2102	2.13
90a	-6.1619	103a	0.4401	2.03
91a	-6.0298	106a	0.7549	3.68
92a	-5.9386	102a	0.2102	2.76
92a	-5.9386	103a	0.4401	5.45
93a	-5.8788	103a	0.4401	1.62
93a	-5.8788	105a	0.6462	1.28

Warning: Σc²_i < 50 %

112 singlet∆E (eV): 5.75Osc. strength : 2.21E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2999	102a	0.2102	1.27
92a	-5.9386	103a	0.4401	1.34
94a	-5.8261	104a	0.5572	2.02
95a	-5.5248	108a	0.9046	4.39
96a	-5.3112	107a	0.8399	1.1
96a	-5.3112	110a	1.0739	3.65
96a	-5.3112	112a	1.1935	1.17
97a	-4.7658	115a	1.4418	8.28
97a	-4.7658	116a	1.4899	39.67
97a	-4.7658	117a	1.5512	2.06

113 singlet∆E (eV): 5.75Osc. strength : 4.85E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2999	102a	0.2102	5.01
89a	-6.2999	106a	0.7549	1.63
90a	-6.1619	103a	0.4401	1.71
91a	-6.0298	103a	0.4401	1.57
91a	-6.0298	105a	0.6462	1.08
91a	-6.0298	106a	0.7549	1.55
92a	-5.9386	102a	0.2102	1.03
93a	-5.8788	103a	0.4401	1.2
93a	-5.8788	104a	0.5572	3.19
94a	-5.8261	104a	0.5572	5.55

Warning: Σc²_i < 50 %

114 singlet∆E (eV): 5.76Osc. strength : 8.38E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	106a	0.7549	1.13
89a	-6.2999	102a	0.2102	1.19
90a	-6.1619	102a	0.2102	5.11
91a	-6.0298	103a	0.4401	2.29
91a	-6.0298	108a	0.9046	1.02
92a	-5.9386	103a	0.4401	2.94
93a	-5.8788	103a	0.4401	14.33
93a	-5.8788	104a	0.5572	6.58
93a	-5.8788	106a	0.7549	1.81
94a	-5.8261	103a	0.4401	1.38

Warning: Σc²_i < 50 %

115 singlet∆E (eV): 5.76Osc. strength : 9.19E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-7.9624	101a	-1.2563	1.11
88a	-6.4506	102a	0.2102	1.19
92a	-5.9386	103a	0.4401	1.96
92a	-5.9386	105a	0.6462	1.8
93a	-5.8788	103a	0.4401	4.96
93a	-5.8788	104a	0.5572	2.56
93a	-5.8788	105a	0.6462	12.75
93a	-5.8788	106a	0.7549	1.13
94a	-5.8261	106a	0.7549	6.51
94a	-5.8261	107a	0.8399	1.27

Warning: Σc²_i < 50 %

116 singlet∆E (eV): 5.77Osc. strength : 1.93E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2999	102a	0.2102	1.12
91a	-6.0298	103a	0.4401	1.77
92a	-5.9386	102a	0.2102	1.59
92a	-5.9386	103a	0.4401	9.04
92a	-5.9386	105a	0.6462	4.81
93a	-5.8788	104a	0.5572	2.32
94a	-5.8261	103a	0.4401	1.21
95a	-5.5248	106a	0.7549	1.84
95a	-5.5248	107a	0.8399	9.59
95a	-5.5248	109a	0.9995	5.64

Warning: Σc²_i < 50 %

117 singlet∆E (eV): 5.79Osc. strength : 4.67E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	102a	0.2102	1.51
89a	-6.2999	102a	0.2102	2.86
92a	-5.9386	102a	0.2102	1.22
92a	-5.9386	103a	0.4401	5.41
92a	-5.9386	104a	0.5572	1.11
93a	-5.8788	103a	0.4401	3.32
93a	-5.8788	104a	0.5572	9.8
93a	-5.8788	105a	0.6462	12.06
93a	-5.8788	106a	0.7549	1.84
93a	-5.8788	108a	0.9046	1.34

Warning: Σc²_i < 50 %

118 singlet∆E (eV): 5.81Osc. strength : 2.67E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	102a	0.2102	1.3
89a	-6.2999	102a	0.2102	3.65
90a	-6.1619	103a	0.4401	1.94
92a	-5.9386	103a	0.4401	2.52
93a	-5.8788	105a	0.6462	3.03
94a	-5.8261	105a	0.6462	1.73
95a	-5.5248	108a	0.9046	2.33
96a	-5.3112	112a	1.1935	2.56
97a	-4.7658	111a	1.1426	1.89
97a	-4.7658	113a	1.2910	3.23

Warning: Σc²_i < 50 %

119 singlet∆E (eV): 5.81Osc. strength : 8.52E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2999	102a	0.2102	1.74
91a	-6.0298	102a	0.2102	1.54
91a	-6.0298	104a	0.5572	2.42
91a	-6.0298	105a	0.6462	1.61
91a	-6.0298	106a	0.7549	2.19
91a	-6.0298	109a	0.9995	1.56
91a	-6.0298	112a	1.1935	1.47
91a	-6.0298	114a	1.3680	1.27
92a	-5.9386	105a	0.6462	6.2
92a	-5.9386	106a	0.7549	3.2

Warning: Σc²_i < 50 %

120 singlet∆E (eV): 5.82Osc. strength : 5.01E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.0298	102a	0.2102	1.38
92a	-5.9386	102a	0.2102	7.64
92a	-5.9386	103a	0.4401	21.25
92a	-5.9386	105a	0.6462	5.23
93a	-5.8788	103a	0.4401	2.17
93a	-5.8788	104a	0.5572	2.67
95a	-5.5248	104a	0.5572	1.09
95a	-5.5248	106a	0.7549	2.25
95a	-5.5248	107a	0.8399	10.62
95a	-5.5248	108a	0.9046	10.01

121 singlet∆E (eV): 5.83Osc. strength : 4.61E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.0298	103a	0.4401	1.16
91a	-6.0298	105a	0.6462	1.35
92a	-5.9386	104a	0.5572	4.03
93a	-5.8788	105a	0.6462	2.66
93a	-5.8788	106a	0.7549	1.27
95a	-5.5248	107a	0.8399	1.09
95a	-5.5248	109a	0.9995	4.43
95a	-5.5248	110a	1.0739	1.45
96a	-5.3112	109a	0.9995	1.94
96a	-5.3112	111a	1.1426	12.51

Warning: Σc²_i < 50 %

122 singlet∆E (eV): 5.83Osc. strength : 2.00E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.0298	103a	0.4401	1.23
93a	-5.8788	104a	0.5572	2.82
94a	-5.8261	105a	0.6462	1.52
95a	-5.5248	107a	0.8399	1.43
95a	-5.5248	109a	0.9995	3.86
96a	-5.3112	111a	1.1426	1.24
97a	-4.7658	118a	1.6758	4.27
98a	-4.7499	112a	1.1935	3.5
98a	-4.7499	114a	1.3680	1.99
98a	-4.7499	115a	1.4418	1.41

Warning: Σc²_i < 50 %

123 singlet∆E (eV): 5.84Osc. strength : 3.19E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-5.9386	104a	0.5572	6.11
92a	-5.9386	105a	0.6462	2.77
92a	-5.9386	108a	0.9046	1.13
92a	-5.9386	109a	0.9995	2.32
93a	-5.8788	104a	0.5572	1.11
93a	-5.8788	105a	0.6462	3.23
93a	-5.8788	110a	1.0739	1.36
94a	-5.8261	104a	0.5572	4.75
94a	-5.8261	106a	0.7549	3.69
95a	-5.5248	107a	0.8399	2.53

Warning: Σc²_i < 50 %

124 singlet∆E (eV): 5.85Osc. strength : 1.15E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.0298	103a	0.4401	8.11
92a	-5.9386	103a	0.4401	1.13
92a	-5.9386	105a	0.6462	1.39
93a	-5.8788	104a	0.5572	10.77
93a	-5.8788	105a	0.6462	5.52
93a	-5.8788	106a	0.7549	2.16
94a	-5.8261	104a	0.5572	2.64
94a	-5.8261	105a	0.6462	1.15
95a	-5.5248	104a	0.5572	1.43
95a	-5.5248	106a	0.7549	1.19

Warning: Σc²_i < 50 %

125 singlet∆E (eV): 5.85Osc. strength : 3.69E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.0298	103a	0.4401	4.19
92a	-5.9386	104a	0.5572	2.17
93a	-5.8788	104a	0.5572	1.01
93a	-5.8788	105a	0.6462	4.05
94a	-5.8261	104a	0.5572	1.75
94a	-5.8261	106a	0.7549	1.85
95a	-5.5248	109a	0.9995	2.79
96a	-5.3112	109a	0.9995	1.01
96a	-5.3112	112a	1.1935	5.39
96a	-5.3112	113a	1.2910	3.43

Warning: Σc²_i < 50 %

126 singlet∆E (eV): 5.86Osc. strength : 1.13E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.1619	102a	0.2102	1.76
91a	-6.0298	103a	0.4401	16.02
91a	-6.0298	105a	0.6462	1.13
92a	-5.9386	103a	0.4401	4.1
93a	-5.8788	104a	0.5572	3
93a	-5.8788	105a	0.6462	2.22
94a	-5.8261	106a	0.7549	5.3
95a	-5.5248	109a	0.9995	2.53
96a	-5.3112	109a	0.9995	1.49
96a	-5.3112	110a	1.0739	2.08

Warning: Σc²_i < 50 %

127 singlet∆E (eV): 5.87Osc. strength : 3.25E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-7.9624	101a	-1.2563	2.33
89a	-6.2999	102a	0.2102	1.92
90a	-6.1619	102a	0.2102	1.07
91a	-6.0298	103a	0.4401	7.83
91a	-6.0298	104a	0.5572	1.32
91a	-6.0298	110a	1.0739	2.1
91a	-6.0298	112a	1.1935	1.94
92a	-5.9386	104a	0.5572	1.44
92a	-5.9386	105a	0.6462	24.03
92a	-5.9386	106a	0.7549	2.46

Warning: Σc²_i < 50 %

128 singlet∆E (eV): 5.88Osc. strength : 1.61E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.0298	103a	0.4401	1.88
91a	-6.0298	104a	0.5572	1.4
91a	-6.0298	109a	0.9995	4.34
91a	-6.0298	110a	1.0739	5.46
91a	-6.0298	112a	1.1935	4.88
91a	-6.0298	117a	1.5512	5.76
92a	-5.9386	105a	0.6462	2.47
92a	-5.9386	106a	0.7549	2.15
93a	-5.8788	104a	0.5572	1.51
93a	-5.8788	105a	0.6462	2.38

Warning: Σc²_i < 50 %

129 singlet∆E (eV): 5.89Osc. strength : 1.75E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.1619	102a	0.2102	5.41
91a	-6.0298	103a	0.4401	13.17
91a	-6.0298	105a	0.6462	1.11
92a	-5.9386	104a	0.5572	2.42
92a	-5.9386	105a	0.6462	1.05
93a	-5.8788	103a	0.4401	4.54
93a	-5.8788	104a	0.5572	1.38
93a	-5.8788	105a	0.6462	6.08
93a	-5.8788	109a	0.9995	1.03
95a	-5.5248	108a	0.9046	14.58

130 singlet∆E (eV): 5.90Osc. strength : 1.40E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-7.9624	101a	-1.2563	10.61
88a	-6.4506	102a	0.2102	3.65
90a	-6.1619	102a	0.2102	2.18
91a	-6.0298	103a	0.4401	8.16
91a	-6.0298	105a	0.6462	1.29
92a	-5.9386	103a	0.4401	1.64
92a	-5.9386	104a	0.5572	7.46
92a	-5.9386	105a	0.6462	1.06
93a	-5.8788	104a	0.5572	7.48
93a	-5.8788	105a	0.6462	1.83

Warning: Σc²_i < 50 %

131 singlet∆E (eV): 5.90Osc. strength : 4.47E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-7.9624	101a	-1.2563	1.75
90a	-6.1619	102a	0.2102	1.28
91a	-6.0298	103a	0.4401	1.7
91a	-6.0298	110a	1.0739	1.17
91a	-6.0298	112a	1.1935	1.74
91a	-6.0298	117a	1.5512	1.6
93a	-5.8788	104a	0.5572	1.78
94a	-5.8261	112a	1.1935	1.05
95a	-5.5248	110a	1.0739	1.18
96a	-5.3112	109a	0.9995	1.01

Warning: Σc²_i < 50 %

132 singlet∆E (eV): 5.91Osc. strength : 1.14E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-7.9624	101a	-1.2563	25.91
88a	-6.4506	102a	0.2102	2.73
91a	-6.0298	102a	0.2102	1.14
91a	-6.0298	105a	0.6462	1.91
92a	-5.9386	104a	0.5572	2.9
92a	-5.9386	106a	0.7549	2.91
92a	-5.9386	107a	0.8399	1.04
92a	-5.9386	109a	0.9995	2.28
92a	-5.9386	111a	1.1426	1.74
93a	-5.8788	104a	0.5572	3.11

Warning: Σc²_i < 50 %

133 singlet∆E (eV): 5.92Osc. strength : 5.39E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-7.9624	101a	-1.2563	5.18
88a	-6.4506	102a	0.2102	6.71
91a	-6.0298	102a	0.2102	1.51
91a	-6.0298	103a	0.4401	2.14
91a	-6.0298	104a	0.5572	3.43
91a	-6.0298	105a	0.6462	5.36
91a	-6.0298	109a	0.9995	1.52
92a	-5.9386	105a	0.6462	2.02
94a	-5.8261	104a	0.5572	1.82
94a	-5.8261	105a	0.6462	2.99

Warning: Σc²_i < 50 %

134 singlet∆E (eV): 5.93Osc. strength : 2.24E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-7.9624	101a	-1.2563	2.15
88a	-6.4506	102a	0.2102	1.54
91a	-6.0298	103a	0.4401	1.1
91a	-6.0298	104a	0.5572	3.76
92a	-5.9386	104a	0.5572	26.44
92a	-5.9386	109a	0.9995	4.18
93a	-5.8788	106a	0.7549	1.65
93a	-5.8788	109a	0.9995	3.61
94a	-5.8261	106a	0.7549	1.33
95a	-5.5248	108a	0.9046	1.52

Warning: Σc²_i < 50 %

135 singlet∆E (eV): 5.94Osc. strength : 2.56E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-7.9624	101a	-1.2563	12.58
88a	-6.4506	102a	0.2102	4.22
89a	-6.2999	106a	0.7549	1.16
91a	-6.0298	102a	0.2102	1.06
92a	-5.9386	105a	0.6462	1.5
92a	-5.9386	109a	0.9995	3.04
92a	-5.9386	111a	1.1426	2.18
92a	-5.9386	114a	1.3680	1.02
93a	-5.8788	105a	0.6462	2.23
93a	-5.8788	106a	0.7549	1.51

Warning: Σc²_i < 50 %

136 singlet∆E (eV): 5.95Osc. strength : 2.73E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-7.9624	101a	-1.2563	13.62
89a	-6.2999	106a	0.7549	2.52
91a	-6.0298	106a	0.7549	1.68
92a	-5.9386	104a	0.5572	1.7
92a	-5.9386	105a	0.6462	1.75
92a	-5.9386	106a	0.7549	2.57
93a	-5.8788	105a	0.6462	1.14
93a	-5.8788	106a	0.7549	4.17
94a	-5.8261	104a	0.5572	1.3
94a	-5.8261	106a	0.7549	3.78

Warning: Σc²_i < 50 %

137 singlet∆E (eV): 5.95Osc. strength : 2.48E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	102a	0.2102	1.02
89a	-6.2999	109a	0.9995	3.02
89a	-6.2999	111a	1.1426	2.8
89a	-6.2999	112a	1.1935	2.3
89a	-6.2999	114a	1.3680	2.34
90a	-6.1619	109a	0.9995	1.99
90a	-6.1619	111a	1.1426	2.19
90a	-6.1619	114a	1.3680	2.09
90a	-6.1619	117a	1.5512	6.5
91a	-6.0298	105a	0.6462	5.56

Warning: Σc²_i < 50 %

138 singlet∆E (eV): 5.96Osc. strength : 2.39E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.1619	103a	0.4401	1.38
90a	-6.1619	109a	0.9995	1.51
90a	-6.1619	112a	1.1935	1.58
90a	-6.1619	114a	1.3680	1.18
91a	-6.0298	104a	0.5572	3.71
93a	-5.8788	105a	0.6462	1.55
95a	-5.5248	111a	1.1426	3.58
95a	-5.5248	112a	1.1935	2.93
96a	-5.3112	114a	1.3680	3.27
97a	-4.7658	115a	1.4418	8.77

Warning: Σc²_i < 50 %

139 singlet∆E (eV): 5.97Osc. strength : 2.02E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2999	117a	1.5512	1.87
90a	-6.1619	104a	0.5572	1.93
90a	-6.1619	109a	0.9995	2.63
90a	-6.1619	110a	1.0739	1.41
90a	-6.1619	111a	1.1426	2.08
90a	-6.1619	112a	1.1935	3.38
90a	-6.1619	114a	1.3680	1.1
91a	-6.0298	104a	0.5572	2.66
91a	-6.0298	105a	0.6462	11.34
91a	-6.0298	106a	0.7549	1.03

Warning: Σc²_i < 50 %

140 singlet∆E (eV): 5.97Osc. strength : 1.06E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-5.9386	104a	0.5572	1.6
93a	-5.8788	106a	0.7549	2.01
94a	-5.8261	106a	0.7549	1.83
95a	-5.5248	110a	1.0739	1.4
96a	-5.3112	112a	1.1935	4.3
96a	-5.3112	113a	1.2910	3.82
96a	-5.3112	115a	1.4418	1.62
97a	-4.7658	118a	1.6758	1.92
97a	-4.7658	119a	1.7454	3.43
97a	-4.7658	121a	1.9239	1.12

Warning: Σc²_i < 50 %

141 singlet∆E (eV): 5.98Osc. strength : 1.76E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2999	102a	0.2102	4.17
90a	-6.1619	103a	0.4401	2.6
90a	-6.1619	109a	0.9995	1.24
90a	-6.1619	111a	1.1426	1.7
91a	-6.0298	104a	0.5572	8.41
91a	-6.0298	105a	0.6462	10.61
91a	-6.0298	109a	0.9995	1.92
93a	-5.8788	106a	0.7549	2.29
93a	-5.8788	111a	1.1426	1.06
94a	-5.8261	107a	0.8399	2.79

Warning: Σc²_i < 50 %

142 singlet∆E (eV): 5.98Osc. strength : 1.47E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2999	102a	0.2102	2.38
90a	-6.1619	103a	0.4401	5.57
90a	-6.1619	104a	0.5572	1.88
90a	-6.1619	112a	1.1935	2.75
91a	-6.0298	104a	0.5572	4.84
91a	-6.0298	105a	0.6462	6.09
91a	-6.0298	109a	0.9995	1.87
93a	-5.8788	107a	0.8399	1.58
93a	-5.8788	117a	1.5512	1.24
94a	-5.8261	106a	0.7549	2.9

Warning: Σc²_i < 50 %

143 singlet∆E (eV): 5.99Osc. strength : 9.26E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.0298	105a	0.6462	1.45
92a	-5.9386	105a	0.6462	4.3
92a	-5.9386	107a	0.8399	1.46
95a	-5.5248	111a	1.1426	16.87
95a	-5.5248	112a	1.1935	8.29
96a	-5.3112	112a	1.1935	5.98
96a	-5.3112	115a	1.4418	2.74
96a	-5.3112	119a	1.7454	1.01
97a	-4.7658	119a	1.7454	6.02
97a	-4.7658	120a	1.8538	3.17

144 singlet∆E (eV): 6.00Osc. strength : 2.63E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.1619	107a	0.8399	1.02
91a	-6.0298	104a	0.5572	2.44
92a	-5.9386	106a	0.7549	6.18
92a	-5.9386	107a	0.8399	2.75
92a	-5.9386	109a	0.9995	1
92a	-5.9386	111a	1.1426	1.15
93a	-5.8788	104a	0.5572	2.29
93a	-5.8788	106a	0.7549	1.06
94a	-5.8261	107a	0.8399	1.38
94a	-5.8261	108a	0.9046	1.45

Warning: Σc²_i < 50 %

145 singlet∆E (eV): 6.01Osc. strength : 3.37E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2999	102a	0.2102	3.93
90a	-6.1619	103a	0.4401	7.02
93a	-5.8788	107a	0.8399	1.44
95a	-5.5248	109a	0.9995	2.94
96a	-5.3112	111a	1.1426	1.09
96a	-5.3112	113a	1.2910	1.42
96a	-5.3112	114a	1.3680	8.47
97a	-4.7658	119a	1.7454	1.66
98a	-4.7499	115a	1.4418	2.72
98a	-4.7499	116a	1.4899	1.18

Warning: Σc²_i < 50 %

146 singlet∆E (eV): 6.02Osc. strength : 2.64E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.1619	104a	0.5572	2.31
90a	-6.1619	112a	1.1935	1.39
91a	-6.0298	117a	1.5512	1.37
92a	-5.9386	109a	0.9995	1.55
95a	-5.5248	109a	0.9995	4.93
95a	-5.5248	111a	1.1426	1.95
95a	-5.5248	112a	1.1935	1.71
96a	-5.3112	113a	1.2910	3.63
96a	-5.3112	114a	1.3680	17.66
96a	-5.3112	117a	1.5512	1.01

Warning: Σc²_i < 50 %

147 singlet∆E (eV): 6.02Osc. strength : 1.66E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2999	105a	0.6462	1.09
90a	-6.1619	105a	0.6462	3.48
91a	-6.0298	104a	0.5572	2.95
91a	-6.0298	105a	0.6462	2.09
91a	-6.0298	106a	0.7549	1.17
92a	-5.9386	105a	0.6462	1.99
92a	-5.9386	106a	0.7549	8.23
92a	-5.9386	107a	0.8399	4.72
93a	-5.8788	107a	0.8399	1.63
94a	-5.8261	107a	0.8399	2.15

Warning: Σc²_i < 50 %

148 singlet∆E (eV): 6.04Osc. strength : 2.58E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	102a	0.2102	7.66
89a	-6.2999	102a	0.2102	7.87
89a	-6.2999	103a	0.4401	3.42
90a	-6.1619	103a	0.4401	17.13
90a	-6.1619	104a	0.5572	3.18
90a	-6.1619	112a	1.1935	1.32
91a	-6.0298	102a	0.2102	1.18
91a	-6.0298	103a	0.4401	1.15
91a	-6.0298	105a	0.6462	9.72
91a	-6.0298	108a	0.9046	1.07

149 singlet∆E (eV): 6.04Osc. strength : 3.20E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	102a	0.2102	2.62
89a	-6.2999	102a	0.2102	1.2
90a	-6.1619	103a	0.4401	6.1
90a	-6.1619	105a	0.6462	3.43
91a	-6.0298	104a	0.5572	4.37
92a	-5.9386	105a	0.6462	1.45
92a	-5.9386	109a	0.9995	1.33
93a	-5.8788	109a	0.9995	1.27
94a	-5.8261	107a	0.8399	2.64
94a	-5.8261	108a	0.9046	1.46

Warning: Σc²_i < 50 %

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

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	102a	0.2102	8.21
89a	-6.2999	103a	0.4401	2.89
90a	-6.1619	102a	0.2102	2.49
90a	-6.1619	103a	0.4401	2.01
91a	-6.0298	104a	0.5572	11.97
91a	-6.0298	105a	0.6462	1.1
91a	-6.0298	109a	0.9995	3.24
91a	-6.0298	117a	1.5512	1.11
92a	-5.9386	104a	0.5572	1.1
94a	-5.8261	107a	0.8399	2.98

Warning: Σc²_i < 50 %

151 singlet∆E (eV): 6.07Osc. strength : 3.51E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	103a	0.4401	1.9
89a	-6.2999	106a	0.7549	1.04
90a	-6.1619	103a	0.4401	1.39
90a	-6.1619	105a	0.6462	7.08
91a	-6.0298	104a	0.5572	5.38
92a	-5.9386	106a	0.7549	2.92
92a	-5.9386	109a	0.9995	1.45
93a	-5.8788	107a	0.8399	3.38
94a	-5.8261	105a	0.6462	1.66
94a	-5.8261	106a	0.7549	2.95

Warning: Σc²_i < 50 %

152 singlet∆E (eV): 6.07Osc. strength : 9.70E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	102a	0.2102	1.34
89a	-6.2999	102a	0.2102	2.85
89a	-6.2999	103a	0.4401	24.72
89a	-6.2999	106a	0.7549	1.72
90a	-6.1619	102a	0.2102	4.39
90a	-6.1619	103a	0.4401	2.79
92a	-5.9386	105a	0.6462	1.14
92a	-5.9386	106a	0.7549	2.43
94a	-5.8261	107a	0.8399	3.07
94a	-5.8261	108a	0.9046	7.92

153 singlet∆E (eV): 6.08Osc. strength : 1.19E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	102a	0.2102	3.12
88a	-6.4506	103a	0.4401	2.01
89a	-6.2999	103a	0.4401	2.22
89a	-6.2999	104a	0.5572	1.32
89a	-6.2999	105a	0.6462	3.46
89a	-6.2999	106a	0.7549	1.23
91a	-6.0298	105a	0.6462	3.76
91a	-6.0298	106a	0.7549	2.62
93a	-5.8788	106a	0.7549	1.94
94a	-5.8261	107a	0.8399	14.96

Warning: Σc²_i < 50 %

154 singlet∆E (eV): 6.09Osc. strength : 5.02E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	102a	0.2102	6.13
90a	-6.1619	104a	0.5572	7.84
90a	-6.1619	109a	0.9995	2.7
91a	-6.0298	104a	0.5572	3.54
91a	-6.0298	105a	0.6462	1.99
93a	-5.8788	105a	0.6462	1.66
93a	-5.8788	107a	0.8399	13.04
93a	-5.8788	108a	0.9046	3.82
94a	-5.8261	107a	0.8399	1.33
94a	-5.8261	108a	0.9046	3.41

Warning: Σc²_i < 50 %

155 singlet∆E (eV): 6.09Osc. strength : 1.67E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.1619	105a	0.6462	2.18
91a	-6.0298	104a	0.5572	1.88
92a	-5.9386	106a	0.7549	1.02
94a	-5.8261	107a	0.8399	2
95a	-5.5248	111a	1.1426	1.19
95a	-5.5248	113a	1.2910	2.73
95a	-5.5248	114a	1.3680	3.28
97a	-4.7658	114a	1.3680	1.31
97a	-4.7658	119a	1.7454	5.49
97a	-4.7658	120a	1.8538	13.89

Warning: Σc²_i < 50 %

156 singlet∆E (eV): 6.10Osc. strength : 9.08E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	102a	0.2102	2.72
90a	-6.1619	104a	0.5572	1.81
93a	-5.8788	107a	0.8399	6.41
93a	-5.8788	108a	0.9046	1.64
94a	-5.8261	109a	0.9995	1.49
95a	-5.5248	112a	1.1935	2.32
95a	-5.5248	113a	1.2910	1.56
95a	-5.5248	114a	1.3680	2.61
95a	-5.5248	117a	1.5512	2.9
97a	-4.7658	114a	1.3680	1.08

Warning: Σc²_i < 50 %

157 singlet∆E (eV): 6.10Osc. strength : 1.63E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	102a	0.2102	2.29
90a	-6.1619	105a	0.6462	5
91a	-6.0298	104a	0.5572	1.59
92a	-5.9386	106a	0.7549	2.32
93a	-5.8788	104a	0.5572	1.19
93a	-5.8788	107a	0.8399	4.32
94a	-5.8261	105a	0.6462	1.15
94a	-5.8261	107a	0.8399	3.36
94a	-5.8261	108a	0.9046	1.97
95a	-5.5248	112a	1.1935	1.13

Warning: Σc²_i < 50 %

158 singlet∆E (eV): 6.11Osc. strength : 1.04E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.0298	105a	0.6462	1.24
94a	-5.8261	107a	0.8399	1.58
95a	-5.5248	112a	1.1935	3.12
95a	-5.5248	113a	1.2910	5.14
95a	-5.5248	114a	1.3680	4.71
96a	-5.3112	113a	1.2910	2.69
96a	-5.3112	119a	1.7454	1.28
97a	-4.7658	119a	1.7454	2.59
97a	-4.7658	120a	1.8538	5.73
97a	-4.7658	121a	1.9239	4.19

Warning: Σc²_i < 50 %

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

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	102a	0.2102	6.13
89a	-6.2999	103a	0.4401	4.86
89a	-6.2999	104a	0.5572	3.36
89a	-6.2999	105a	0.6462	1.6
90a	-6.1619	105a	0.6462	2.07
91a	-6.0298	104a	0.5572	1.21
91a	-6.0298	105a	0.6462	1.26
91a	-6.0298	109a	0.9995	1.25
91a	-6.0298	110a	1.0739	1.05
92a	-5.9386	104a	0.5572	2.43

Warning: Σc²_i < 50 %

160 singlet∆E (eV): 6.13Osc. strength : 1.78E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2999	103a	0.4401	3.82
90a	-6.1619	105a	0.6462	2.56
93a	-5.8788	107a	0.8399	4.02
93a	-5.8788	108a	0.9046	6.61
94a	-5.8261	108a	0.9046	4.74
94a	-5.8261	109a	0.9995	1.15
94a	-5.8261	110a	1.0739	2.91
95a	-5.5248	112a	1.1935	1.71
95a	-5.5248	113a	1.2910	9.48
95a	-5.5248	115a	1.4418	1.33

Warning: Σc²_i < 50 %

161 singlet∆E (eV): 6.13Osc. strength : 4.36E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	104a	0.5572	2.43
90a	-6.1619	103a	0.4401	1.22
90a	-6.1619	104a	0.5572	1.43
90a	-6.1619	105a	0.6462	10.9
91a	-6.0298	105a	0.6462	1.47
91a	-6.0298	106a	0.7549	1.52
92a	-5.9386	106a	0.7549	3.89
92a	-5.9386	107a	0.8399	1.93
93a	-5.8788	107a	0.8399	5.71
93a	-5.8788	108a	0.9046	2.72

Warning: Σc²_i < 50 %

162 singlet∆E (eV): 6.15Osc. strength : 3.56E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2999	102a	0.2102	1.31
89a	-6.2999	103a	0.4401	14.21
90a	-6.1619	104a	0.5572	8.93
90a	-6.1619	108a	0.9046	1.58
90a	-6.1619	109a	0.9995	1.31
92a	-5.9386	105a	0.6462	1.22
92a	-5.9386	106a	0.7549	3.11
92a	-5.9386	107a	0.8399	5.27
93a	-5.8788	106a	0.7549	2.35
93a	-5.8788	107a	0.8399	4.76

Warning: Σc²_i < 50 %

163 singlet∆E (eV): 6.16Osc. strength : 5.75E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	103a	0.4401	2.6
90a	-6.1619	104a	0.5572	11.2
90a	-6.1619	105a	0.6462	3.36
90a	-6.1619	109a	0.9995	2.17
91a	-6.0298	107a	0.8399	2.94
91a	-6.0298	108a	0.9046	1.36
92a	-5.9386	107a	0.8399	5.38
93a	-5.8788	107a	0.8399	8.23
93a	-5.8788	109a	0.9995	2.04
94a	-5.8261	111a	1.1426	1.59

Warning: Σc²_i < 50 %

164 singlet∆E (eV): 6.16Osc. strength : 1.51E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	104a	0.5572	5.25
90a	-6.1619	104a	0.5572	6.14
91a	-6.0298	107a	0.8399	7.7
92a	-5.9386	106a	0.7549	1.14
92a	-5.9386	107a	0.8399	1.66
92a	-5.9386	108a	0.9046	1.2
92a	-5.9386	109a	0.9995	1.14
93a	-5.8788	106a	0.7549	1.36
93a	-5.8788	109a	0.9995	4.4
94a	-5.8261	107a	0.8399	1.47

Warning: Σc²_i < 50 %

165 singlet∆E (eV): 6.17Osc. strength : 2.70E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	103a	0.4401	1.81
88a	-6.4506	104a	0.5572	3.39
89a	-6.2999	103a	0.4401	1.19
90a	-6.1619	105a	0.6462	1.22
92a	-5.9386	106a	0.7549	1.74
92a	-5.9386	107a	0.8399	4.17
93a	-5.8788	106a	0.7549	1.47
94a	-5.8261	108a	0.9046	5.66
94a	-5.8261	109a	0.9995	11.19
94a	-5.8261	110a	1.0739	1.08

Warning: Σc²_i < 50 %

166 singlet∆E (eV): 6.17Osc. strength : 7.86E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.0298	107a	0.8399	1.34
95a	-5.5248	113a	1.2910	1.4
98a	-4.7499	115a	1.4418	5.89
98a	-4.7499	117a	1.5512	1.13
98a	-4.7499	118a	1.6758	1.76
98a	-4.7499	119a	1.7454	2.42
98a	-4.7499	120a	1.8538	6.7
98a	-4.7499	121a	1.9239	25.07
98a	-4.7499	122a	2.0743	28.98
98a	-4.7499	126a	2.4766	7.18

167 singlet∆E (eV): 6.18Osc. strength : 4.59E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.1619	103a	0.4401	1.24
90a	-6.1619	104a	0.5572	1.58
91a	-6.0298	110a	1.0739	1.26
92a	-5.9386	106a	0.7549	4.02
92a	-5.9386	107a	0.8399	2.16
93a	-5.8788	106a	0.7549	2.61
93a	-5.8788	108a	0.9046	1.08
94a	-5.8261	108a	0.9046	2.84
94a	-5.8261	109a	0.9995	1.49
95a	-5.5248	111a	1.1426	3

Warning: Σc²_i < 50 %

168 singlet∆E (eV): 6.18Osc. strength : 1.42E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2999	103a	0.4401	5.93
89a	-6.2999	105a	0.6462	2.16
90a	-6.1619	103a	0.4401	1.93
90a	-6.1619	105a	0.6462	2.52
91a	-6.0298	106a	0.7549	2
91a	-6.0298	107a	0.8399	2.02
92a	-5.9386	107a	0.8399	1.55
93a	-5.8788	108a	0.9046	10.29
94a	-5.8261	106a	0.7549	1.25
94a	-5.8261	108a	0.9046	11.42

Warning: Σc²_i < 50 %

169 singlet∆E (eV): 6.18Osc. strength : 2.68E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	104a	0.5572	2.31
88a	-6.4506	106a	0.7549	1.27
89a	-6.2999	103a	0.4401	4.29
90a	-6.1619	105a	0.6462	4.68
90a	-6.1619	106a	0.7549	1.01
91a	-6.0298	106a	0.7549	1.23
91a	-6.0298	110a	1.0739	1.75
92a	-5.9386	106a	0.7549	1.83
92a	-5.9386	108a	0.9046	5.9
92a	-5.9386	109a	0.9995	2.95

Warning: Σc²_i < 50 %

170 singlet∆E (eV): 6.19Osc. strength : 2.65E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	104a	0.5572	1.93
89a	-6.2999	105a	0.6462	1.39
90a	-6.1619	104a	0.5572	4
90a	-6.1619	105a	0.6462	7.46
91a	-6.0298	107a	0.8399	1.93
92a	-5.9386	107a	0.8399	3.19
92a	-5.9386	108a	0.9046	1.7
92a	-5.9386	109a	0.9995	6.22
92a	-5.9386	110a	1.0739	1.73
92a	-5.9386	112a	1.1935	1.04

Warning: Σc²_i < 50 %

171 singlet∆E (eV): 6.20Osc. strength : 9.10E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2999	104a	0.5572	1.78
90a	-6.1619	104a	0.5572	3.91
92a	-5.9386	106a	0.7549	1.08
92a	-5.9386	108a	0.9046	2.81
92a	-5.9386	109a	0.9995	5.02
93a	-5.8788	109a	0.9995	3.99
94a	-5.8261	111a	1.1426	1.89
95a	-5.5248	112a	1.1935	1.93
96a	-5.3112	115a	1.4418	2.87
96a	-5.3112	117a	1.5512	1.19

Warning: Σc²_i < 50 %

172 singlet∆E (eV): 6.21Osc. strength : 3.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	103a	0.4401	1.01
90a	-6.1619	105a	0.6462	1.85
92a	-5.9386	104a	0.5572	6.92
92a	-5.9386	108a	0.9046	22.72
92a	-5.9386	109a	0.9995	11.54
92a	-5.9386	110a	1.0739	2.04
95a	-5.5248	114a	1.3680	2.72
96a	-5.3112	115a	1.4418	2.29
96a	-5.3112	118a	1.6758	2.17
97a	-4.7658	120a	1.8538	1.8

173 singlet∆E (eV): 6.21Osc. strength : 1.27E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.1619	105a	0.6462	2.32
91a	-6.0298	107a	0.8399	6.61
91a	-6.0298	110a	1.0739	3.11
92a	-5.9386	106a	0.7549	6.37
92a	-5.9386	107a	0.8399	7.72
92a	-5.9386	110a	1.0739	4.03
93a	-5.8788	107a	0.8399	1.59
93a	-5.8788	108a	0.9046	1.74
93a	-5.8788	109a	0.9995	1.09
95a	-5.5248	114a	1.3680	3.62

Warning: Σc²_i < 50 %

174 singlet∆E (eV): 6.22Osc. strength : 1.84E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	106a	0.7549	3.49
89a	-6.2999	104a	0.5572	7.56
89a	-6.2999	105a	0.6462	1.74
89a	-6.2999	107a	0.8399	2.01
89a	-6.2999	110a	1.0739	3.82
90a	-6.1619	104a	0.5572	7.02
90a	-6.1619	105a	0.6462	4.73
90a	-6.1619	106a	0.7549	1.92
90a	-6.1619	107a	0.8399	1.3
90a	-6.1619	110a	1.0739	2.17

Warning: Σc²_i < 50 %

175 singlet∆E (eV): 6.23Osc. strength : 1.32E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2999	104a	0.5572	1.07
92a	-5.9386	107a	0.8399	1.47
92a	-5.9386	108a	0.9046	3.03
95a	-5.5248	114a	1.3680	4.85
95a	-5.5248	115a	1.4418	1.02
95a	-5.5248	116a	1.4899	6.27
96a	-5.3112	117a	1.5512	2.11
97a	-4.7658	118a	1.6758	1.23
97a	-4.7658	120a	1.8538	3.47
97a	-4.7658	121a	1.9239	3.79

Warning: Σc²_i < 50 %

176 singlet∆E (eV): 6.23Osc. strength : 8.63E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	103a	0.4401	2.61
89a	-6.2999	104a	0.5572	2.08
90a	-6.1619	105a	0.6462	2.09
90a	-6.1619	106a	0.7549	1.29
91a	-6.0298	108a	0.9046	1.02
92a	-5.9386	108a	0.9046	1.09
93a	-5.8788	106a	0.7549	1.94
93a	-5.8788	107a	0.8399	3.87
93a	-5.8788	108a	0.9046	1.59
94a	-5.8261	110a	1.0739	9.98

Warning: Σc²_i < 50 %

177 singlet∆E (eV): 6.25Osc. strength : 6.18E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	103a	0.4401	4.87
90a	-6.1619	104a	0.5572	1.9
91a	-6.0298	104a	0.5572	1.03
91a	-6.0298	107a	0.8399	1.65
91a	-6.0298	108a	0.9046	2.77
91a	-6.0298	109a	0.9995	1.18
91a	-6.0298	110a	1.0739	1.06
92a	-5.9386	107a	0.8399	10.26
92a	-5.9386	108a	0.9046	1.27
92a	-5.9386	109a	0.9995	2.17

Warning: Σc²_i < 50 %

178 singlet∆E (eV): 6.26Osc. strength : 1.38E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	103a	0.4401	3.8
88a	-6.4506	105a	0.6462	2.18
89a	-6.2999	104a	0.5572	3
89a	-6.2999	105a	0.6462	15.16
89a	-6.2999	106a	0.7549	2.47
90a	-6.1619	104a	0.5572	1.41
90a	-6.1619	107a	0.8399	3.39
91a	-6.0298	106a	0.7549	2.81
91a	-6.0298	108a	0.9046	5.65
92a	-5.9386	109a	0.9995	1.24

Warning: Σc²_i < 50 %

179 singlet∆E (eV): 6.27Osc. strength : 3.69E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	103a	0.4401	3.69
89a	-6.2999	104a	0.5572	2.69
89a	-6.2999	105a	0.6462	1.33
90a	-6.1619	105a	0.6462	2.47
91a	-6.0298	108a	0.9046	1.48
91a	-6.0298	110a	1.0739	1.99
92a	-5.9386	107a	0.8399	2.91
92a	-5.9386	108a	0.9046	2.01
92a	-5.9386	110a	1.0739	2.35
93a	-5.8788	108a	0.9046	4

Warning: Σc²_i < 50 %

180 singlet∆E (eV): 6.27Osc. strength : 6.93E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	103a	0.4401	3.71
88a	-6.4506	104a	0.5572	2.43
88a	-6.4506	105a	0.6462	1.48
90a	-6.1619	104a	0.5572	1.94
91a	-6.0298	108a	0.9046	2.76
91a	-6.0298	110a	1.0739	1.56
92a	-5.9386	107a	0.8399	1.85
92a	-5.9386	108a	0.9046	6.42
92a	-5.9386	109a	0.9995	2.06
92a	-5.9386	110a	1.0739	1.41

Warning: Σc²_i < 50 %

181 singlet∆E (eV): 6.27Osc. strength : 7.99E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	103a	0.4401	4.98
88a	-6.4506	104a	0.5572	3.03
89a	-6.2999	104a	0.5572	12.06
89a	-6.2999	109a	0.9995	1.99
91a	-6.0298	106a	0.7549	2.83
91a	-6.0298	108a	0.9046	2.02
91a	-6.0298	117a	1.5512	1.04
92a	-5.9386	108a	0.9046	4.19
92a	-5.9386	110a	1.0739	13.05
92a	-5.9386	111a	1.1426	1.08

Warning: Σc²_i < 50 %

182 singlet∆E (eV): 6.28Osc. strength : 1.74E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	105a	0.6462	4.53
89a	-6.2999	105a	0.6462	4.41
93a	-5.8788	108a	0.9046	2.13
93a	-5.8788	109a	0.9995	1.04
93a	-5.8788	111a	1.1426	5.77
93a	-5.8788	112a	1.1935	1.16
94a	-5.8261	109a	0.9995	2.89
94a	-5.8261	111a	1.1426	10.46
94a	-5.8261	112a	1.1935	9.64
94a	-5.8261	113a	1.2910	1.6

Warning: Σc²_i < 50 %

183 singlet∆E (eV): 6.28Osc. strength : 1.51E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	103a	0.4401	10.14
88a	-6.4506	105a	0.6462	1.15
89a	-6.2999	104a	0.5572	15.33
89a	-6.2999	105a	0.6462	2.67
90a	-6.1619	104a	0.5572	2.39
90a	-6.1619	107a	0.8399	1.26
91a	-6.0298	106a	0.7549	1.25
91a	-6.0298	108a	0.9046	4.52
94a	-5.8261	107a	0.8399	1.68
94a	-5.8261	110a	1.0739	1.47

Warning: Σc²_i < 50 %

184 singlet∆E (eV): 6.29Osc. strength : 2.09E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	103a	0.4401	2.07
89a	-6.2999	103a	0.4401	1.29
89a	-6.2999	110a	1.0739	1.28
90a	-6.1619	106a	0.7549	1.64
90a	-6.1619	108a	0.9046	2.53
91a	-6.0298	107a	0.8399	1.18
92a	-5.9386	107a	0.8399	2.41
92a	-5.9386	108a	0.9046	3.49
92a	-5.9386	109a	0.9995	3.05
92a	-5.9386	110a	1.0739	1.13

Warning: Σc²_i < 50 %

185 singlet∆E (eV): 6.31Osc. strength : 1.47E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.2999	104a	0.5572	2.06
89a	-6.2999	105a	0.6462	1.04
92a	-5.9386	108a	0.9046	2.28
93a	-5.8788	109a	0.9995	2.1
93a	-5.8788	110a	1.0739	1.69
94a	-5.8261	112a	1.1935	1.25
95a	-5.5248	113a	1.2910	2.92
95a	-5.5248	116a	1.4899	7.01
96a	-5.3112	115a	1.4418	2.28
97a	-4.7658	119a	1.7454	3.51

Warning: Σc²_i < 50 %

186 singlet∆E (eV): 6.31Osc. strength : 1.47E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	103a	0.4401	1.1
89a	-6.2999	105a	0.6462	5.01
89a	-6.2999	106a	0.7549	1.05
92a	-5.9386	106a	0.7549	1.1
92a	-5.9386	108a	0.9046	2.25
92a	-5.9386	111a	1.1426	1.47
93a	-5.8788	108a	0.9046	1.77
95a	-5.5248	113a	1.2910	1.02
95a	-5.5248	114a	1.3680	1.66
95a	-5.5248	115a	1.4418	1.45

Warning: Σc²_i < 50 %

187 singlet∆E (eV): 6.31Osc. strength : 5.83E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	103a	0.4401	10.13
88a	-6.4506	105a	0.6462	7.96
89a	-6.2999	105a	0.6462	3.7
91a	-6.0298	106a	0.7549	3.61
91a	-6.0298	107a	0.8399	3.13
91a	-6.0298	108a	0.9046	11.96
91a	-6.0298	111a	1.1426	1.66
92a	-5.9386	110a	1.0739	1.14
92a	-5.9386	111a	1.1426	1.75
93a	-5.8788	110a	1.0739	1.13

Warning: Σc²_i < 50 %

188 singlet∆E (eV): 6.32Osc. strength : 5.88E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	103a	0.4401	3.16
88a	-6.4506	104a	0.5572	2.38
90a	-6.1619	110a	1.0739	1.08
91a	-6.0298	106a	0.7549	1.09
91a	-6.0298	108a	0.9046	6.63
91a	-6.0298	109a	0.9995	2.3
92a	-5.9386	106a	0.7549	1.63
92a	-5.9386	107a	0.8399	1.29
92a	-5.9386	111a	1.1426	19.23
92a	-5.9386	114a	1.3680	2.79

Warning: Σc²_i < 50 %

189 singlet∆E (eV): 6.33Osc. strength : 1.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	104a	0.5572	2.37
88a	-6.4506	105a	0.6462	6.37
88a	-6.4506	106a	0.7549	2.07
90a	-6.1619	106a	0.7549	1.48
90a	-6.1619	107a	0.8399	3.35
90a	-6.1619	108a	0.9046	2.59
91a	-6.0298	106a	0.7549	4.4
91a	-6.0298	107a	0.8399	7.76
91a	-6.0298	108a	0.9046	1.94
93a	-5.8788	111a	1.1426	1.4

Warning: Σc²_i < 50 %

190 singlet∆E (eV): 6.34Osc. strength : 3.14E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	104a	0.5572	2.58
88a	-6.4506	105a	0.6462	3.24
89a	-6.2999	104a	0.5572	4.37
89a	-6.2999	105a	0.6462	2.32
91a	-6.0298	107a	0.8399	5.22
92a	-5.9386	107a	0.8399	2.36
92a	-5.9386	110a	1.0739	2.21
93a	-5.8788	109a	0.9995	5.62
93a	-5.8788	111a	1.1426	1.97
94a	-5.8261	112a	1.1935	1.21

Warning: Σc²_i < 50 %

191 singlet∆E (eV): 6.35Osc. strength : 6.47E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	103a	0.4401	6.43
89a	-6.2999	104a	0.5572	1.22
89a	-6.2999	105a	0.6462	5.11
90a	-6.1619	108a	0.9046	2.51
91a	-6.0298	108a	0.9046	7.77
91a	-6.0298	110a	1.0739	1.8
91a	-6.0298	111a	1.1426	2.34
92a	-5.9386	108a	0.9046	1.07
92a	-5.9386	110a	1.0739	2.96
92a	-5.9386	111a	1.1426	3.13

Warning: Σc²_i < 50 %

192 singlet∆E (eV): 6.35Osc. strength : 7.60E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	105a	0.6462	3.69
89a	-6.2999	103a	0.4401	1.1
91a	-6.0298	107a	0.8399	1.26
91a	-6.0298	108a	0.9046	2.41
91a	-6.0298	109a	0.9995	1.49
92a	-5.9386	111a	1.1426	5.88
94a	-5.8261	111a	1.1426	3.91
94a	-5.8261	112a	1.1935	1.86
95a	-5.5248	117a	1.5512	4.24
98a	-4.7499	119a	1.7454	3.6

Warning: Σc²_i < 50 %

193 singlet∆E (eV): 6.35Osc. strength : 1.70E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	103a	0.4401	4.16
91a	-6.0298	108a	0.9046	2.73
91a	-6.0298	110a	1.0739	1.28
93a	-5.8788	110a	1.0739	1.68
93a	-5.8788	112a	1.1935	1.13
93a	-5.8788	113a	1.2910	1.16
96a	-5.3112	118a	1.6758	4.81
97a	-4.7658	118a	1.6758	1.05
97a	-4.7658	119a	1.7454	1.38
97a	-4.7658	121a	1.9239	3.66

Warning: Σc²_i < 50 %

194 singlet∆E (eV): 6.36Osc. strength : 4.01E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.3136	101a	-1.2563	1.85
88a	-6.4506	105a	0.6462	3.05
91a	-6.0298	108a	0.9046	2.01
92a	-5.9386	110a	1.0739	1.26
92a	-5.9386	111a	1.1426	1.79
92a	-5.9386	112a	1.1935	1.11
93a	-5.8788	111a	1.1426	8.03
93a	-5.8788	112a	1.1935	1.69
93a	-5.8788	116a	1.4899	1.35
94a	-5.8261	112a	1.1935	1.94

Warning: Σc²_i < 50 %

195 singlet∆E (eV): 6.36Osc. strength : 1.58E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.3136	101a	-1.2563	7.26
88a	-6.4506	105a	0.6462	8.18
89a	-6.2999	105a	0.6462	1.09
89a	-6.2999	108a	0.9046	1.14
90a	-6.1619	108a	0.9046	2.73
91a	-6.0298	108a	0.9046	1.04
91a	-6.0298	110a	1.0739	3.2
92a	-5.9386	108a	0.9046	1.26
92a	-5.9386	109a	0.9995	2.05
92a	-5.9386	110a	1.0739	1.06

Warning: Σc²_i < 50 %

196 singlet∆E (eV): 6.38Osc. strength : 1.99E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	104a	0.5572	10.78
88a	-6.4506	105a	0.6462	1.22
88a	-6.4506	106a	0.7549	2.23
89a	-6.2999	104a	0.5572	4.44
89a	-6.2999	105a	0.6462	1.09
89a	-6.2999	109a	0.9995	1.26
90a	-6.1619	108a	0.9046	2.42
91a	-6.0298	107a	0.8399	3.85
91a	-6.0298	109a	0.9995	1.97
91a	-6.0298	114a	1.3680	2.27

Warning: Σc²_i < 50 %

197 singlet∆E (eV): 6.39Osc. strength : 2.53E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	104a	0.5572	5.03
88a	-6.4506	105a	0.6462	2.46
88a	-6.4506	106a	0.7549	1.12
89a	-6.2999	105a	0.6462	1.18
90a	-6.1619	108a	0.9046	1.05
91a	-6.0298	107a	0.8399	5.34
92a	-5.9386	108a	0.9046	1.43
92a	-5.9386	109a	0.9995	2.18
92a	-5.9386	110a	1.0739	1.47
92a	-5.9386	112a	1.1935	1.25

Warning: Σc²_i < 50 %

198 singlet∆E (eV): 6.39Osc. strength : 1.20E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5533	101a	-1.2563	1.3
83a	-8.3136	101a	-1.2563	68.6
92a	-5.9386	109a	0.9995	1.17
92a	-5.9386	112a	1.1935	1.77
93a	-5.8788	111a	1.1426	1.64
95a	-5.5248	115a	1.4418	1.22
95a	-5.5248	117a	1.5512	1.52
98a	-4.7499	123a	2.1852	1.96

199 singlet∆E (eV): 6.39Osc. strength : 2.07E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.3136	101a	-1.2563	6.8
88a	-6.4506	105a	0.6462	1.42
90a	-6.1619	108a	0.9046	2.56
91a	-6.0298	108a	0.9046	1.45
92a	-5.9386	107a	0.8399	3.45
92a	-5.9386	108a	0.9046	2.49
92a	-5.9386	110a	1.0739	2.97
92a	-5.9386	112a	1.1935	2.99
93a	-5.8788	109a	0.9995	9.78
93a	-5.8788	110a	1.0739	1.45

Warning: Σc²_i < 50 %

200 singlet∆E (eV): 6.40Osc. strength : 1.79E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.4506	104a	0.5572	9.64
88a	-6.4506	105a	0.6462	1.88
91a	-6.0298	107a	0.8399	1.12
91a	-6.0298	109a	0.9995	2.62
93a	-5.8788	107a	0.8399	1.08
93a	-5.8788	110a	1.0739	3.16
93a	-5.8788	111a	1.1426	4.12
93a	-5.8788	112a	1.1935	2.71
94a	-5.8261	109a	0.9995	1.55
94a	-5.8261	111a	1.1426	11.09

Warning: Σc²_i < 50 %

Final results


Total Energy	-1963.30256692	Eh
Final Single Point Energy	-1963.26851358
CPCM Dielectric	-0.84278719	Eh
Nuclear Repulsion	2555.98624058	Eh

Report data

This HTML file

Title:	/Principal_dataset/3l 3l-f-anion_dmso__TDDFT
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328631
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C14H8N6O4S2
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