/Principal_dataset/3l 3l-f_dmso_

JOB |

Atomic coordinates [Å]

38
/Principal_dataset/3l 3l-f_dmso__TDDFT
S	-4.141520	-4.366710	-2.060250
S	5.712200	-1.245860	-1.277270
C	0.670650	3.395680	2.368840
N	-1.220400	-0.408260	-2.002490
N	1.956200	-3.082550	1.327950
O	-0.882280	-3.579330	1.513260
O	1.241210	0.751670	-1.383940
C	0.038620	-1.029220	0.646360
C	-1.445960	2.275400	1.404050
C	-1.627410	0.983920	0.870470
C	-0.134110	2.359200	1.780680
C	-0.411920	0.362520	0.949900
O	0.490870	1.177190	1.507460
C	1.436440	-1.095310	0.081400
C	1.905440	-0.148090	-0.858420
C	2.294310	-2.099220	0.495220
N	3.250560	-0.249860	-1.213530
N	3.588790	-2.104510	0.047530
C	4.117080	-1.188290	-0.794950
N	-2.507750	-2.297050	-1.862640
C	-2.956240	-3.453240	-1.325370
C	-1.542890	-1.493290	-1.309450
N	-2.362730	-3.801050	-0.169940
C	-0.995080	-1.843270	-0.086840
C	-1.367500	-3.083190	0.490190
H	-2.919060	-2.025010	-2.746610
H	4.206490	-2.847980	0.347720
H	-1.615410	-0.260370	-2.918240
H	-0.399430	0.144440	-1.738830
H	0.973620	-3.274280	1.524770
H	2.624880	-3.806100	1.545690
H	-2.645340	-4.674890	0.254650
H	3.595710	0.440500	-1.867840
H	0.093730	-1.501060	1.635590
H	-2.183630	3.057500	1.499950
H	-2.535920	0.561990	0.472540
O	0.257340	4.500480	2.665740
H	1.727520	3.114110	2.538880

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C21	1.667143
S2	C19	1.667440
C3	H38	1.106874
C3	O37	1.216371
C3	C11	1.438006
N4	C22	1.327251
N4	H29	1.024200
N4	H28	1.008217
N5	C16	1.332177
N5	H31	1.008994
N5	H30	1.020275
O6	C25	1.236230
O7	C15	1.235694
C8	C14	1.509122
C8	H34	1.097381
C8	C12	1.494009
C8	C24	1.506252
C9	C10	1.409096
C9	H35	1.079368
C9	C11	1.367415
C10	C12	1.367429
C10	H36	1.077851
C11	O13	1.364697
C12	O13	1.337756
C14	C15	1.414372
C14	C16	1.383844
C15	N17	1.394922
C16	N18	1.369720
N17	H33	1.011853
N17	C19	1.344142
N18	H27	1.012134
N18	C19	1.352155
N20	C22	1.372226
N20	H26	1.012218
N20	C21	1.351509
C21	N23	1.344710
C22	C24	1.384687
N23	C25	1.393405
N23	H32	1.011801
C24	C25	1.417414

Solvation input


CPCM Dielectric	-0.06385807Eh
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	-1965.26029399	Eh
Nuclear Repulsion	2667.18174321	Eh
Electronic Energy	-4632.44203720	Eh
One Electron Energy	-7996.10033199	Eh
Two Electron Energy	3363.65829479	Eh
Potential Energy	-3923.20228505	Eh
Kinetic Energy	1957.94199107	Eh
Virial Ratio	2.00373775

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.21752	1.92064	-0.29688
y	0.84678	-2.77184	-1.92506
z	1.66816	-2.28353	-0.61537
μ [Debye]			5.19217

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	-72.223009	0.00	0	0.0000
1	singlet	-72.084698	3.76	30356	329.431	1.47E-02	1.01E-01	-3.07E-01	-2.35E-01	4.00E-01
2	singlet	-72.080135	3.89	31357	318.912	1.86E-03	-4.15E-02	7.93E-02	1.07E-01	1.40E-01
3	singlet	-72.072086	4.11	33124	301.903	9.45E-04	7.06E-02	-5.97E-02	-2.89E-02	9.69E-02
4	singlet	-72.071894	4.11	33166	301.519	6.12E-04	6.07E-02	4.80E-02	8.77E-03	7.79E-02
5	singlet	-72.066756	4.25	34293	291.605	4.23E-01	1.97	3.93E-01	1.61E-01	2.01
6	singlet	-72.065580	4.28	34551	289.426	7.74E-02	-2.59E-01	-7.11E-01	-4.05E-01	8.59E-01
7	singlet	-72.056739	4.52	36492	274.036	1.88E-01	-1.34E-01	1.06	7.43E-01	1.30
8	singlet	-72.055671	4.55	36726	272.287	6.89E-03	2.13E-01	3.91E-02	-1.21E-01	2.48E-01
9	singlet	-72.053775	4.61	37142	269.237	9.87E-02	-1.75E-02	-7.49E-01	-5.58E-01	9.35E-01
10	singlet	-72.053286	4.62	37250	268.462	1.01E-02	5.85E-02	2.24E-01	1.88E-01	2.98E-01
11	singlet	-72.049901	4.71	37993	263.211	5.08E-01	5.43E-01	1.78	9.61E-01	2.09
12	singlet	-72.044157	4.87	39253	254.758	1.50E-01	3.59E-01	8.91E-01	-5.79E-01	1.12
13	singlet	-72.043531	4.88	39391	253.869	3.29E-03	-9.01E-02	3.68E-02	1.34E-01	1.65E-01
14	singlet	-72.042276	4.92	39666	252.107	2.20E-01	1.28	1.96E-01	3.62E-01	1.35
15	singlet	-72.041549	4.94	39826	251.096	1.52E-02	1.91E-01	-2.82E-01	-9.91E-02	3.55E-01
16	singlet	-72.038733	5.01	40444	247.260	2.11E-02	1.45E-01	1.92E-01	3.36E-01	4.14E-01
17	singlet	-72.038345	5.02	40529	246.740	1.02E-01	-8.34E-01	-3.20E-01	1.80E-01	9.11E-01
18	singlet	-72.035607	5.10	41130	243.135	2.29E-03	1.25E-01	-3.43E-02	3.76E-02	1.35E-01
19	singlet	-72.035500	5.10	41153	242.997	1.97E-02	2.88E-01	2.59E-01	-8.22E-02	3.97E-01
20	singlet	-72.033991	5.14	41484	241.057	8.01E-04	-7.33E-02	-3.09E-02	-5.04E-03	7.97E-02
21	singlet	-72.033292	5.16	41638	240.169	4.11E-03	-1.24E-01	-1.10E-01	-6.96E-02	1.80E-01
22	singlet	-72.032482	5.18	41816	239.147	4.37E-02	5.81E-01	7.09E-02	3.38E-02	5.86E-01
23	singlet	-72.031045	5.22	42131	237.357	1.20E-02	-2.99E-01	-5.98E-02	2.16E-02	3.06E-01
24	singlet	-72.029596	5.26	42449	235.579	6.84E-03	1.33E-01	1.53E-01	-1.08E-01	2.30E-01
25	singlet	-72.029205	5.27	42535	235.104	6.74E-03	-1.90E-01	-5.55E-02	1.13E-01	2.28E-01
26	singlet	-72.028421	5.29	42707	234.157	6.12E-03	7.83E-02	-1.37E-01	-1.48E-01	2.17E-01
27	singlet	-72.026173	5.36	43200	231.482	3.45E-01	1.48	6.49E-01	1.41E-01	1.62
28	singlet	-72.024871	5.39	43486	229.962	2.51E-02	1.85E-01	-2.78E-01	-2.80E-01	4.36E-01
29	singlet	-72.021745	5.48	44172	226.389	4.52E-03	-1.50E-01	-6.65E-02	8.16E-02	1.83E-01
30	singlet	-72.021378	5.49	44253	225.977	7.84E-02	-2.85E-01	4.04E-01	5.81E-01	7.64E-01
31	singlet	-72.016589	5.62	45304	220.734	1.40E-02	7.56E-02	-2.94E-01	9.66E-02	3.19E-01
32	singlet	-72.016161	5.63	45398	220.278	1.20E-01	9.56E-02	-6.56E-01	6.58E-01	9.34E-01
33	singlet	-72.014732	5.67	45711	218.766	5.72E-03	-1.01E-01	-8.44E-02	-1.54E-01	2.03E-01
34	singlet	-72.014382	5.68	45788	218.399	3.70E-03	-7.78E-02	-1.21E-01	7.59E-02	1.63E-01
35	singlet	-72.014101	5.68	45850	218.106	1.12E-03	-2.84E-02	-6.15E-02	5.88E-02	8.97E-02
36	singlet	-72.013287	5.71	46028	217.259	2.38E-03	-1.24E-01	-2.35E-02	3.33E-02	1.30E-01
37	singlet	-72.012261	5.73	46254	216.201	7.89E-03	-2.18E-01	9.14E-02	-9.30E-04	2.37E-01
38	singlet	-72.011772	5.75	46361	215.700	2.57E-02	4.01E-01	1.43E-01	3.20E-02	4.27E-01
39	singlet	-72.010731	5.78	46589	214.643	8.07E-03	-1.43E-01	-1.90E-01	9.53E-03	2.38E-01
40	singlet	-72.010165	5.79	46714	214.072	2.29E-02	1.21E-01	-1.18E-01	-3.65E-01	4.02E-01
41	singlet	-72.009954	5.80	46760	213.861	3.31E-02	-4.13E-01	-2.42E-01	-6.06E-02	4.83E-01
42	singlet	-72.007577	5.86	47282	211.500	2.16E-02	3.51E-01	-8.98E-02	1.37E-01	3.88E-01
43	singlet	-72.007167	5.87	47372	211.099	1.85E-03	7.09E-02	-1.62E-02	8.72E-02	1.13E-01
44	singlet	-72.006628	5.89	47490	210.573	2.47E-02	-3.86E-01	-6.99E-04	-1.48E-01	4.14E-01
45	singlet	-72.005622	5.92	47711	209.599	1.49E-04	1.04E-02	2.35E-02	-1.92E-02	3.20E-02
46	singlet	-72.005324	5.92	47776	209.312	6.50E-03	-1.30E-01	-1.40E-01	-8.87E-02	2.11E-01
47	singlet	-72.004925	5.93	47864	208.929	3.99E-02	8.95E-02	-4.41E-01	2.66E-01	5.23E-01
48	singlet	-72.003234	5.98	48235	207.321	1.50E-02	-2.65E-01	9.63E-03	-1.79E-01	3.20E-01
49	singlet	-72.002666	6.00	48360	206.786	1.17E-01	-2.80E-01	6.37E-01	-5.61E-01	8.94E-01
50	singlet	-72.000837	6.05	48761	205.085	1.00E-02	-7.58E-02	-4.93E-02	-2.43E-01	2.59E-01
51	singlet	-72.000528	6.05	48829	204.800	4.13E-03	3.60E-02	4.89E-02	-1.55E-01	1.67E-01
52	singlet	-72.000218	6.06	48897	204.514	6.49E-03	-5.09E-02	1.45E-01	-1.40E-01	2.09E-01
53	singlet	-71.999611	6.08	49030	203.959	1.47E-02	2.19E-01	-2.06E-01	9.17E-02	3.15E-01
54	singlet	-71.999037	6.09	49156	203.437	9.20E-03	-1.30E-02	-1.96E-01	1.51E-01	2.48E-01
55	singlet	-71.997907	6.13	49404	202.415	5.56E-03	3.63E-02	1.56E-01	1.06E-01	1.92E-01
56	singlet	-71.997627	6.13	49465	202.164	1.32E-02	8.77E-03	1.66E-01	-2.45E-01	2.97E-01
57	singlet	-71.996862	6.15	49633	201.480	2.87E-03	-1.31E-01	-4.27E-02	6.32E-03	1.38E-01
58	singlet	-71.996586	6.16	49694	201.234	3.26E-03	-3.23E-02	1.38E-01	-3.74E-02	1.47E-01
59	singlet	-71.996004	6.18	49822	200.718	1.11E-02	-5.35E-02	2.39E-01	1.17E-01	2.71E-01
60	singlet	-71.995419	6.19	49950	200.202	1.67E-02	-1.95E-01	1.25E-01	2.37E-01	3.32E-01
61	singlet	-71.994845	6.21	50076	199.698	6.98E-03	1.18E-01	-1.38E-01	-1.12E-01	2.14E-01
62	singlet	-71.994633	6.21	50123	199.513	1.40E-02	3.62E-02	-1.12E-01	2.80E-01	3.04E-01
63	singlet	-71.994297	6.22	50196	199.220	2.23E-02	-1.24E-01	-3.43E-01	-1.13E-01	3.82E-01
64	singlet	-71.993829	6.24	50299	198.813	1.06E-02	-1.42E-02	-8.45E-02	2.50E-01	2.64E-01
65	singlet	-71.993336	6.25	50407	198.387	2.33E-02	2.85E-01	-2.37E-01	-1.21E-01	3.90E-01
66	singlet	-71.992944	6.26	50493	198.048	5.67E-03	-6.59E-02	-1.79E-01	-1.72E-02	1.92E-01
67	singlet	-71.992305	6.28	50634	197.500	2.66E-03	5.59E-03	5.73E-02	-1.18E-01	1.31E-01
68	singlet	-71.992000	6.29	50700	197.239	4.63E-04	-4.97E-02	-1.67E-02	1.59E-02	5.48E-02
69	singlet	-71.991913	6.29	50720	197.165	1.10E-03	8.21E-02	-1.23E-02	-1.62E-02	8.46E-02
70	singlet	-71.991192	6.31	50878	196.552	1.11E-02	7.39E-02	1.39E-01	2.17E-01	2.68E-01
71	singlet	-71.989895	6.34	51162	195.458	2.52E-03	1.19E-01	-4.03E-02	-1.84E-02	1.27E-01
72	singlet	-71.989573	6.35	51233	195.189	1.44E-03	-4.00E-03	-8.76E-03	-9.57E-02	9.61E-02
73	singlet	-71.989400	6.36	51271	195.044	3.79E-03	5.55E-02	9.34E-02	1.12E-01	1.56E-01
74	singlet	-71.988412	6.38	51488	194.222	2.49E-03	-6.52E-02	9.22E-02	-5.62E-02	1.26E-01
75	singlet	-71.988187	6.39	51537	194.036	5.91E-03	1.49E-01	-1.07E-01	6.22E-02	1.94E-01
76	singlet	-71.987759	6.40	51631	193.683	9.28E-03	1.09E-01	4.00E-04	-2.17E-01	2.43E-01
77	singlet	-71.987456	6.41	51698	193.434	1.66E-02	-1.66E-01	8.41E-02	-2.66E-01	3.25E-01
78	singlet	-71.986911	6.42	51817	192.988	2.32E-03	-6.11E-03	-8.32E-02	-8.83E-02	1.21E-01
79	singlet	-71.986507	6.44	51906	192.658	3.98E-03	-1.15E-01	5.54E-02	9.38E-02	1.58E-01
80	singlet	-71.984557	6.49	52334	191.083	1.02E-03	-6.66E-02	4.27E-02	1.42E-02	8.04E-02
81	singlet	-71.983406	6.52	52586	190.165	8.96E-04	5.05E-02	-4.94E-02	2.48E-02	7.48E-02
82	singlet	-71.983139	6.53	52645	189.953	5.30E-03	-4.20E-02	-1.65E-01	6.24E-02	1.82E-01
83	singlet	-71.982565	6.54	52771	189.499	6.70E-04	-1.68E-02	5.53E-02	2.88E-02	6.46E-02
84	singlet	-71.982382	6.55	52811	189.356	1.22E-03	4.95E-02	1.96E-02	6.91E-02	8.74E-02
85	singlet	-71.981374	6.58	53033	188.565	3.21E-02	1.29E-01	4.24E-01	-5.17E-02	4.46E-01
86	singlet	-71.981000	6.59	53115	188.274	2.95E-02	1.56E-01	-3.65E-01	1.59E-01	4.28E-01
87	singlet	-71.980809	6.59	53156	188.126	4.76E-02	1.10E-01	-5.20E-01	1.10E-01	5.43E-01
88	singlet	-71.979269	6.63	53494	186.937	6.67E-02	-5.46E-02	-3.69E-01	5.20E-01	6.41E-01
89	singlet	-71.978369	6.66	53692	186.250	1.11E-01	1.67E-01	7.28E-01	-3.54E-01	8.26E-01
90	singlet	-71.977605	6.68	53860	185.670	2.65E-02	-3.74E-01	1.16E-01	9.29E-02	4.02E-01
91	singlet	-71.977445	6.68	53895	185.549	1.91E-01	1.68E-01	9.31E-01	-5.22E-01	1.08
92	singlet	-71.977209	6.69	53947	185.370	2.71E-02	-3.75E-01	-3.50E-02	-1.53E-01	4.06E-01
93	singlet	-71.976910	6.70	54012	185.145	1.36E-01	-3.27E-01	-5.91E-01	6.14E-01	9.13E-01
94	singlet	-71.976499	6.71	54102	184.837	9.05E-03	1.78E-01	1.07E-02	-1.51E-01	2.34E-01
95	singlet	-71.975635	6.73	54292	184.191	1.51E-02	-2.62E-01	3.66E-03	-1.51E-01	3.02E-01
96	singlet	-71.975274	6.74	54371	183.922	7.96E-03	-1.86E-01	1.07E-01	-4.09E-02	2.19E-01
97	singlet	-71.974548	6.76	54531	183.385	4.26E-03	-1.64E-02	1.38E-01	-7.88E-02	1.60E-01
98	singlet	-71.974434	6.76	54556	183.301	1.20E-02	8.84E-02	1.91E-01	-1.67E-01	2.69E-01
99	singlet	-71.973814	6.78	54692	182.845	1.31E-02	-1.83E-02	5.95E-02	-2.74E-01	2.81E-01
100	singlet	-71.973432	6.79	54776	182.565	1.14E-01	-1.24E-01	-6.10E-01	5.45E-01	8.27E-01
101	singlet	-71.973103	6.80	54848	182.325	8.46E-02	6.37E-02	5.28E-01	-4.73E-01	7.12E-01
102	singlet	-71.972844	6.81	54905	182.136	1.29E-03	-3.72E-02	-5.94E-02	-5.32E-02	8.81E-02
103	singlet	-71.972570	6.81	54965	181.937	1.30E-02	-1.39E-01	2.30E-01	-7.57E-02	2.79E-01
104	singlet	-71.972246	6.82	55036	181.702	4.72E-02	7.30E-02	-4.31E-01	3.01E-01	5.31E-01
105	singlet	-71.972011	6.83	55088	181.531	1.34E-02	2.70E-01	-6.12E-02	-6.25E-02	2.83E-01
106	singlet	-71.971630	6.84	55171	181.256	5.98E-02	2.65E-01	-3.76E-01	3.80E-01	5.97E-01
107	singlet	-71.971413	6.85	55219	181.100	2.11E-02	-3.44E-01	-2.85E-02	-8.23E-02	3.55E-01
108	singlet	-71.971321	6.85	55239	181.034	4.88E-03	-1.55E-01	-6.72E-02	2.25E-02	1.70E-01
109	singlet	-71.971109	6.85	55285	180.881	7.72E-02	5.97E-02	-2.85E-01	6.12E-01	6.78E-01
110	singlet	-71.970661	6.87	55384	180.560	4.74E-02	4.02E-01	-2.06E-01	2.78E-01	5.31E-01
111	singlet	-71.970584	6.87	55401	180.505	5.63E-02	-3.60E-01	2.39E-01	-3.84E-01	5.78E-01
112	singlet	-71.970097	6.88	55507	180.158	6.14E-03	2.37E-03	-1.85E-01	-4.33E-02	1.90E-01
113	singlet	-71.969507	6.90	55637	179.738	1.38E-01	-1.04E-01	5.35E-01	-7.23E-01	9.06E-01
114	singlet	-71.968955	6.91	55758	179.348	5.32E-03	-1.11E-01	-1.23E-01	6.24E-02	1.77E-01
115	singlet	-71.968732	6.92	55807	179.191	7.65E-02	1.97E-02	-4.65E-01	4.84E-01	6.72E-01
116	singlet	-71.968317	6.93	55898	178.899	8.72E-02	4.09E-01	-5.88E-01	3.89E-03	7.16E-01
117	singlet	-71.967826	6.94	56006	178.554	1.86E-02	-2.12E-01	1.22E-01	2.22E-01	3.30E-01
118	singlet	-71.967590	6.95	56058	178.390	8.04E-02	1.47E-01	-6.06E-01	2.87E-01	6.87E-01
119	singlet	-71.967408	6.96	56098	178.262	3.76E-02	-2.02E-01	-1.46E-01	3.97E-01	4.69E-01
120	singlet	-71.966907	6.97	56208	177.914	2.67E-02	-2.12E-01	3.12E-01	-1.17E-01	3.95E-01
121	singlet	-71.966445	6.98	56309	177.593	7.02E-03	1.35E-01	4.90E-02	-1.42E-01	2.02E-01
122	singlet	-71.966097	6.99	56385	177.353	3.52E-03	-3.93E-02	5.69E-02	1.25E-01	1.43E-01
123	singlet	-71.965884	7.00	56432	177.205	9.45E-02	-2.24E-01	7.07E-01	-1.90E-02	7.42E-01
124	singlet	-71.965495	7.01	56517	176.938	2.13E-02	1.40E-01	-3.20E-01	4.32E-02	3.52E-01
125	singlet	-71.965216	7.01	56579	176.746	1.29E-02	2.32E-01	1.18E-01	-8.27E-02	2.73E-01
126	singlet	-71.965144	7.02	56595	176.697	3.52E-02	-3.87E-01	1.97E-01	1.23E-01	4.52E-01
127	singlet	-71.964543	7.03	56727	176.286	2.03E-02	-1.95E-01	2.80E-01	-3.76E-02	3.43E-01
128	singlet	-71.964145	7.04	56814	176.016	5.71E-02	3.82E-01	-2.41E-01	3.54E-01	5.75E-01
129	singlet	-71.963396	7.06	56978	175.507	1.63E-02	2.30E-01	1.00E-01	1.76E-01	3.07E-01
130	singlet	-71.963063	7.07	57051	175.283	2.79E-03	-1.56E-02	-1.23E-01	2.65E-02	1.26E-01
131	singlet	-71.962951	7.08	57076	175.207	2.55E-03	-8.01E-02	6.84E-02	-6.04E-02	1.21E-01
132	singlet	-71.962657	7.08	57140	175.009	7.59E-02	-4.41E-01	4.79E-01	1.10E-01	6.61E-01
133	singlet	-71.962397	7.09	57197	174.835	4.54E-02	-2.11E-01	1.32E-01	-4.46E-01	5.11E-01
134	singlet	-71.961782	7.11	57333	174.423	1.34E-02	-5.97E-02	2.37E-01	-1.30E-01	2.77E-01
135	singlet	-71.961415	7.12	57413	174.179	1.50E-02	-1.00E-01	2.06E-01	-1.82E-01	2.93E-01
136	singlet	-71.960927	7.13	57520	173.854	5.86E-03	-5.66E-02	1.48E-01	9.06E-02	1.83E-01
137	singlet	-71.959862	7.16	57754	173.150	1.08E-02	-1.51E-01	-1.59E-01	-1.15E-01	2.48E-01
138	singlet	-71.959343	7.17	57868	172.810	5.60E-04	-4.78E-02	1.77E-02	2.41E-02	5.64E-02
139	singlet	-71.959096	7.18	57922	172.648	1.20E-02	2.28E-01	-9.27E-02	-8.57E-02	2.61E-01
140	singlet	-71.958387	7.20	58078	172.185	1.40E-02	-2.62E-01	-1.03E-01	-6.27E-03	2.81E-01
141	singlet	-71.958118	7.21	58137	172.011	2.34E-02	-2.15E-01	-2.93E-01	2.19E-02	3.64E-01
142	singlet	-71.957878	7.21	58189	171.855	5.48E-03	3.28E-02	8.83E-02	-1.48E-01	1.76E-01
143	singlet	-71.957072	7.24	58366	171.334	2.89E-02	3.49E-01	-1.80E-01	8.93E-02	4.03E-01
144	singlet	-71.956799	7.24	58426	171.158	4.49E-03	1.99E-02	1.22E-01	9.91E-02	1.59E-01
145	singlet	-71.956710	7.25	58446	171.101	3.99E-03	1.00E-01	-8.65E-02	-6.96E-02	1.50E-01
146	singlet	-71.956303	7.26	58535	170.840	4.06E-02	4.20E-01	-2.01E-01	1.04E-01	4.78E-01
147	singlet	-71.956224	7.26	58552	170.789	2.65E-03	1.20E-01	-1.01E-02	1.42E-02	1.22E-01
148	singlet	-71.955509	7.28	58709	170.333	1.11E-02	1.03E-01	2.25E-01	-2.56E-02	2.49E-01
149	singlet	-71.955194	7.29	58778	170.132	5.41E-02	-4.88E-01	-2.25E-01	-1.17E-01	5.50E-01
150	singlet	-71.954901	7.30	58843	169.947	2.08E-02	1.70E-01	2.36E-01	-1.77E-01	3.41E-01
151	singlet	-71.954741	7.30	58878	169.845	7.19E-03	1.13E-01	6.59E-03	1.65E-01	2.00E-01
152	singlet	-71.954290	7.31	58977	169.560	2.65E-02	-3.42E-01	-8.28E-02	-1.54E-01	3.84E-01
153	singlet	-71.954235	7.31	58989	169.525	3.43E-03	5.12E-02	-9.25E-02	-8.94E-02	1.38E-01
154	singlet	-71.953975	7.32	59046	169.361	7.63E-03	7.46E-02	-4.26E-02	-1.87E-01	2.06E-01
155	singlet	-71.953854	7.32	59072	169.286	1.24E-02	-2.59E-01	4.62E-02	9.71E-03	2.63E-01
156	singlet	-71.953559	7.33	59137	169.100	8.67E-03	1.95E-01	2.04E-02	-9.90E-02	2.19E-01
157	singlet	-71.953049	7.35	59249	168.781	3.17E-03	-9.81E-02	8.49E-04	-8.94E-02	1.32E-01
158	singlet	-71.952679	7.36	59330	168.550	9.43E-04	5.96E-03	-7.19E-02	3.91E-03	7.23E-02
159	singlet	-71.952075	7.37	59463	168.174	1.55E-02	2.14E-01	-1.86E-01	-7.09E-02	2.92E-01
160	singlet	-71.951959	7.38	59488	168.102	1.06E-02	-1.99E-01	6.51E-03	-1.39E-01	2.42E-01
161	singlet	-71.951367	7.39	59618	167.736	1.49E-02	-1.44E-01	1.50E-01	-1.98E-01	2.87E-01
162	singlet	-71.951000	7.40	59699	167.509	9.43E-03	1.27E-01	-1.88E-01	1.32E-02	2.28E-01
163	singlet	-71.950703	7.41	59764	167.327	1.80E-02	-1.46E-01	2.75E-01	4.71E-02	3.15E-01
164	singlet	-71.950126	7.43	59891	166.972	4.17E-03	1.17E-01	-2.68E-02	9.23E-02	1.51E-01
165	singlet	-71.950074	7.43	59902	166.941	2.67E-03	1.72E-02	1.05E-01	5.65E-02	1.21E-01
166	singlet	-71.949895	7.43	59941	166.832	8.20E-03	5.41E-02	1.51E-01	-1.38E-01	2.12E-01
167	singlet	-71.949705	7.44	59983	166.716	2.08E-03	9.59E-02	-1.56E-02	-4.46E-02	1.07E-01
168	singlet	-71.949400	7.45	60050	166.529	2.27E-03	-5.35E-02	-1.00E-02	9.73E-02	1.11E-01
169	singlet	-71.949063	7.45	60124	166.325	8.96E-03	-6.81E-02	-1.77E-01	1.14E-01	2.21E-01
170	singlet	-71.948618	7.47	60222	166.055	4.05E-03	-8.54E-02	-8.66E-02	8.56E-02	1.48E-01
171	singlet	-71.948438	7.47	60261	165.946	4.70E-03	-4.38E-02	-6.01E-02	1.41E-01	1.60E-01
172	singlet	-71.947544	7.50	60457	165.408	5.96E-03	8.78E-02	-1.12E-01	1.09E-01	1.80E-01
173	singlet	-71.947270	7.50	60518	165.243	6.62E-03	1.65E-01	6.65E-02	6.60E-02	1.89E-01
174	singlet	-71.947083	7.51	60558	165.131	4.64E-03	1.68E-02	5.11E-02	-1.49E-01	1.58E-01
175	singlet	-71.946475	7.52	60692	164.768	8.60E-03	1.86E-01	-1.60E-02	1.08E-01	2.16E-01
176	singlet	-71.946125	7.53	60769	164.560	6.97E-03	-1.63E-01	9.40E-02	-4.73E-02	1.94E-01
177	singlet	-71.945669	7.55	60869	164.289	8.36E-03	-6.73E-02	-1.66E-01	1.13E-01	2.12E-01
178	singlet	-71.945520	7.55	60901	164.201	1.07E-02	-4.15E-02	5.40E-02	-2.30E-01	2.40E-01
179	singlet	-71.945286	7.56	60953	164.063	2.96E-03	1.52E-02	1.06E-01	-6.69E-02	1.26E-01
180	singlet	-71.944853	7.57	61048	163.807	4.50E-02	-4.55E-01	-1.84E-01	4.43E-02	4.92E-01
181	singlet	-71.944336	7.58	61161	163.504	1.32E-02	-2.56E-01	-7.35E-02	-3.61E-03	2.66E-01
182	singlet	-71.943951	7.59	61246	163.278	9.16E-03	-1.33E-01	6.55E-02	-1.64E-01	2.21E-01
183	singlet	-71.943710	7.60	61299	163.137	1.35E-03	-6.58E-02	1.64E-02	5.16E-02	8.53E-02
184	singlet	-71.943143	7.62	61423	162.806	4.39E-04	1.09E-03	-4.27E-02	2.29E-02	4.84E-02
185	singlet	-71.942978	7.62	61459	162.711	2.30E-03	8.07E-02	-3.31E-02	-6.88E-02	1.11E-01
186	singlet	-71.941822	7.65	61713	162.042	2.75E-03	2.49E-02	-3.42E-02	-1.13E-01	1.21E-01
187	singlet	-71.941653	7.66	61750	161.945	1.93E-03	2.27E-02	-9.45E-02	2.89E-02	1.01E-01
188	singlet	-71.941537	7.66	61776	161.878	8.85E-03	-1.68E-01	1.34E-01	2.50E-02	2.17E-01
189	singlet	-71.940745	7.68	61949	161.424	2.60E-03	-7.31E-02	4.71E-02	-7.91E-02	1.17E-01
190	singlet	-71.940562	7.69	61990	161.319	2.59E-03	-5.10E-02	-7.84E-02	-7.08E-02	1.17E-01
191	singlet	-71.940231	7.69	62062	161.130	1.19E-02	-2.18E-01	-9.42E-02	8.22E-02	2.52E-01
192	singlet	-71.939435	7.72	62237	160.678	3.80E-03	1.16E-01	7.83E-02	-2.21E-02	1.41E-01
193	singlet	-71.939209	7.72	62287	160.550	1.35E-02	-1.62E-01	-2.51E-02	-2.11E-01	2.67E-01
194	singlet	-71.938822	7.73	62372	160.331	4.84E-03	-1.27E-01	-8.12E-02	-5.19E-02	1.59E-01
195	singlet	-71.938537	7.74	62434	160.170	1.29E-03	-1.89E-02	-7.02E-02	3.89E-02	8.25E-02
196	singlet	-71.938262	7.75	62494	160.016	6.10E-03	1.18E-01	1.32E-01	-2.47E-02	1.79E-01
197	singlet	-71.938079	7.75	62535	159.913	2.83E-03	-6.32E-03	1.17E-01	3.31E-02	1.22E-01
198	singlet	-71.937878	7.76	62579	159.800	4.77E-03	5.73E-02	1.43E-01	3.49E-02	1.58E-01
199	singlet	-71.937590	7.77	62642	159.639	2.75E-03	-3.53E-02	6.62E-02	-9.41E-02	1.20E-01
200	singlet	-71.937248	7.78	62717	159.448	1.43E-02	-1.67E-01	-4.61E-02	-2.12E-01	2.74E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.76Osc. strength : 1.47E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.5082	101a	-1.6659	1.86
95a	-7.1562	101a	-1.6659	1.09
100a	-6.1240	101a	-1.6659	96.11

2 singlet∆E (eV): 3.89Osc. strength : 1.86E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.5082	101a	-1.6659	84.26
94a	-7.3759	101a	-1.6659	7.79
99a	-6.5468	101a	-1.6659	2
100a	-6.1240	101a	-1.6659	1.89

3 singlet∆E (eV): 4.11Osc. strength : 9.45E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-6.7903	102a	-1.1046	4.94
96a	-6.7903	103a	-0.9105	4.22
97a	-6.7077	103a	-0.9105	20.41
98a	-6.6901	101a	-1.6659	2.69
98a	-6.6901	102a	-1.1046	44.75
98a	-6.6901	103a	-0.9105	13.29
99a	-6.5468	102a	-1.1046	4.21
99a	-6.5468	103a	-0.9105	1.17

4 singlet∆E (eV): 4.11Osc. strength : 6.12E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-6.7903	102a	-1.1046	1.12
97a	-6.7077	102a	-1.1046	55.7
97a	-6.7077	103a	-0.9105	15.99
98a	-6.6901	103a	-0.9105	20.37
99a	-6.5468	103a	-0.9105	1.67

5 singlet∆E (eV): 4.25Osc. strength : 4.23E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-6.5468	101a	-1.6659	2.44
100a	-6.1240	102a	-1.1046	93.06

6 singlet∆E (eV): 4.28Osc. strength : 7.74E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.5082	101a	-1.6659	3.95
94a	-7.3759	101a	-1.6659	1.3
96a	-6.7903	101a	-1.6659	6.03
98a	-6.6901	101a	-1.6659	4.51
99a	-6.5468	101a	-1.6659	79.26
100a	-6.1240	102a	-1.1046	2.89

7 singlet∆E (eV): 4.52Osc. strength : 1.88E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-6.7903	101a	-1.6659	2.25
97a	-6.7077	101a	-1.6659	2.87
98a	-6.6901	101a	-1.6659	28.61
99a	-6.5468	101a	-1.6659	1.69
100a	-6.1240	103a	-0.9105	51.23
100a	-6.1240	104a	-0.6652	8.93

8 singlet∆E (eV): 4.55Osc. strength : 6.89E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-6.7903	101a	-1.6659	3.56
97a	-6.7077	101a	-1.6659	4.65
98a	-6.6901	101a	-1.6659	53.03
98a	-6.6901	102a	-1.1046	2.06
99a	-6.5468	101a	-1.6659	2.79
100a	-6.1240	103a	-0.9105	23.81
100a	-6.1240	104a	-0.6652	6.63

9 singlet∆E (eV): 4.60Osc. strength : 9.87E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-6.7903	101a	-1.6659	5.08
97a	-6.7077	101a	-1.6659	10.17
98a	-6.6901	101a	-1.6659	2.01
99a	-6.5468	102a	-1.1046	1.31
100a	-6.1240	103a	-0.9105	10.49
100a	-6.1240	104a	-0.6652	65.94

10 singlet∆E (eV): 4.62Osc. strength : 1.01E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-6.7903	101a	-1.6659	3.13
97a	-6.7077	101a	-1.6659	79.62
98a	-6.6901	101a	-1.6659	6.87
100a	-6.1240	104a	-0.6652	8.06

11 singlet∆E (eV): 4.71Osc. strength : 5.08E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-6.7903	101a	-1.6659	46.76
98a	-6.6901	102a	-1.1046	1.14
99a	-6.5468	101a	-1.6659	3.28
99a	-6.5468	102a	-1.1046	31.73
100a	-6.1240	103a	-0.9105	6.27
100a	-6.1240	104a	-0.6652	4.47

12 singlet∆E (eV): 4.87Osc. strength : 1.50E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	102a	-1.1046	1.36
90a	-8.2856	103a	-0.9105	1.05
94a	-7.3759	104a	-0.6652	2.22
95a	-7.1562	101a	-1.6659	1.93
96a	-6.7903	101a	-1.6659	2.56
96a	-6.7903	102a	-1.1046	3.34
99a	-6.5468	102a	-1.1046	10.35
99a	-6.5468	104a	-0.6652	3.04
100a	-6.1240	105a	-0.4251	66.05

13 singlet∆E (eV): 4.88Osc. strength : 3.29E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.1562	101a	-1.6659	1.55
96a	-6.7903	101a	-1.6659	16.64
96a	-6.7903	102a	-1.1046	7.04
99a	-6.5468	101a	-1.6659	2.43
99a	-6.5468	102a	-1.1046	37.11
99a	-6.5468	103a	-0.9105	9.63
100a	-6.1240	103a	-0.9105	2.38
100a	-6.1240	105a	-0.4251	14.69

14 singlet∆E (eV): 4.92Osc. strength : 2.20E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.1562	105a	-0.4251	1.27
96a	-6.7903	101a	-1.6659	1.72
98a	-6.6901	103a	-0.9105	1.7
99a	-6.5468	102a	-1.1046	5.01
99a	-6.5468	103a	-0.9105	60.73
99a	-6.5468	104a	-0.6652	20.81

15 singlet∆E (eV): 4.94Osc. strength : 1.52E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-7.3759	101a	-1.6659	4.71
95a	-7.1562	101a	-1.6659	89.17
96a	-6.7903	102a	-1.1046	1.36
100a	-6.1240	101a	-1.6659	1.18

16 singlet∆E (eV): 5.01Osc. strength : 2.11E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-6.7903	101a	-1.6659	1.42
96a	-6.7903	102a	-1.1046	45.63
97a	-6.7077	102a	-1.1046	1.27
98a	-6.6901	102a	-1.1046	7.77
98a	-6.6901	103a	-0.9105	1.82
98a	-6.6901	104a	-0.6652	1.08
99a	-6.5468	102a	-1.1046	1.6
99a	-6.5468	103a	-0.9105	10.82
99a	-6.5468	104a	-0.6652	18.15
100a	-6.1240	105a	-0.4251	3.3

17 singlet∆E (eV): 5.02Osc. strength : 1.02E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-7.3759	101a	-1.6659	1.68
96a	-6.7903	102a	-1.1046	22.67
97a	-6.7077	102a	-1.1046	1.81
97a	-6.7077	105a	-0.4251	1.75
98a	-6.6901	102a	-1.1046	5.97
98a	-6.6901	104a	-0.6652	2.2
99a	-6.5468	102a	-1.1046	1.16
99a	-6.5468	103a	-0.9105	6.88
99a	-6.5468	104a	-0.6652	44.44
100a	-6.1240	105a	-0.4251	2.15

18 singlet∆E (eV): 5.10Osc. strength : 2.29E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.5082	101a	-1.6659	1.91
94a	-7.3759	101a	-1.6659	26.92
95a	-7.1562	101a	-1.6659	1.43
96a	-6.7903	101a	-1.6659	1.38
96a	-6.7903	103a	-0.9105	1.36
97a	-6.7077	103a	-0.9105	1.28
97a	-6.7077	104a	-0.6652	11.99
98a	-6.6901	103a	-0.9105	2.64
98a	-6.6901	104a	-0.6652	27.44
98a	-6.6901	105a	-0.4251	7.43

19 singlet∆E (eV): 5.10Osc. strength : 1.97E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.5082	101a	-1.6659	3.87
94a	-7.3759	101a	-1.6659	54.65
95a	-7.1562	101a	-1.6659	3.35
96a	-6.7903	101a	-1.6659	1.98
96a	-6.7903	103a	-0.9105	1.12
97a	-6.7077	104a	-0.6652	4.69
98a	-6.6901	103a	-0.9105	1.37
98a	-6.6901	104a	-0.6652	13.62
98a	-6.6901	105a	-0.4251	3.29
99a	-6.5468	104a	-0.6652	1.76

20 singlet∆E (eV): 5.14Osc. strength : 8.01E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-8.2049	104a	-0.6652	1.16
96a	-6.7903	103a	-0.9105	4.25
96a	-6.7903	104a	-0.6652	2.68
97a	-6.7077	103a	-0.9105	1.41
97a	-6.7077	104a	-0.6652	30.08
97a	-6.7077	105a	-0.4251	14.81
98a	-6.6901	103a	-0.9105	4.14
98a	-6.6901	104a	-0.6652	15.18
98a	-6.6901	105a	-0.4251	2.11
99a	-6.5468	104a	-0.6652	1.2

21 singlet∆E (eV): 5.16Osc. strength : 4.11E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-6.7903	103a	-0.9105	1.02
97a	-6.7077	104a	-0.6652	1.38
97a	-6.7077	105a	-0.4251	1.42
98a	-6.6901	104a	-0.6652	2.63
99a	-6.5468	107a	0.0869	2.88
100a	-6.1240	106a	-0.1527	85.17

22 singlet∆E (eV): 5.18Osc. strength : 4.37E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-6.7903	103a	-0.9105	41.02
96a	-6.7903	104a	-0.6652	6.91
97a	-6.7077	103a	-0.9105	7.16
97a	-6.7077	104a	-0.6652	4.06
97a	-6.7077	105a	-0.4251	4.83
98a	-6.6901	102a	-1.1046	2.17
98a	-6.6901	103a	-0.9105	8.64
98a	-6.6901	104a	-0.6652	7.24
99a	-6.5468	105a	-0.4251	9.19
100a	-6.1240	106a	-0.1527	3.51

23 singlet∆E (eV): 5.22Osc. strength : 1.20E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.1562	104a	-0.6652	5.85
96a	-6.7903	103a	-0.9105	8.56
97a	-6.7077	102a	-1.1046	1.48
97a	-6.7077	104a	-0.6652	9.76
98a	-6.6901	103a	-0.9105	6.04
98a	-6.6901	104a	-0.6652	2.38
98a	-6.6901	105a	-0.4251	13.06
99a	-6.5468	105a	-0.4251	46.49

24 singlet∆E (eV): 5.26Osc. strength : 6.84E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-6.7903	102a	-1.1046	4.88
96a	-6.7903	103a	-0.9105	8.02
96a	-6.7903	104a	-0.6652	30.56
97a	-6.7077	102a	-1.1046	5.92
97a	-6.7077	103a	-0.9105	3.8
98a	-6.6901	102a	-1.1046	14.61
98a	-6.6901	103a	-0.9105	25.8
99a	-6.5468	105a	-0.4251	1.55

25 singlet∆E (eV): 5.27Osc. strength : 6.74E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-6.7077	102a	-1.1046	27.59
97a	-6.7077	103a	-0.9105	46.67
97a	-6.7077	104a	-0.6652	3.04
97a	-6.7077	105a	-0.4251	1.5
98a	-6.6901	102a	-1.1046	11.03
98a	-6.6901	103a	-0.9105	6.18

26 singlet∆E (eV): 5.29Osc. strength : 6.12E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-6.7903	102a	-1.1046	4.98
96a	-6.7903	103a	-0.9105	25.32
96a	-6.7903	104a	-0.6652	47.37
96a	-6.7903	105a	-0.4251	3.5
97a	-6.7077	102a	-1.1046	3.02
98a	-6.6901	102a	-1.1046	5.83
98a	-6.6901	103a	-0.9105	3.21
98a	-6.6901	105a	-0.4251	1.37

27 singlet∆E (eV): 5.36Osc. strength : 3.45E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-7.3759	103a	-0.9105	8.46
95a	-7.1562	102a	-1.1046	82.26

28 singlet∆E (eV): 5.39Osc. strength : 2.51E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-6.7903	106a	-0.1527	2.41
98a	-6.6901	106a	-0.1527	2.2
99a	-6.5468	106a	-0.1527	22.41
100a	-6.1240	107a	0.0869	67.53

29 singlet∆E (eV): 5.48Osc. strength : 4.52E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-8.2657	105a	-0.4251	1.04
94a	-7.3759	102a	-1.1046	1.79
95a	-7.1562	103a	-0.9105	3.56
95a	-7.1562	104a	-0.6652	2.97
96a	-6.7903	105a	-0.4251	58.29
97a	-6.7077	104a	-0.6652	3.23
97a	-6.7077	105a	-0.4251	3.84
98a	-6.6901	104a	-0.6652	3.23
98a	-6.6901	105a	-0.4251	12.14
99a	-6.5468	105a	-0.4251	4.05

30 singlet∆E (eV): 5.49Osc. strength : 7.84E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.5082	102a	-1.1046	1.41
94a	-7.3759	102a	-1.1046	42.98
95a	-7.1562	103a	-0.9105	41.58
96a	-6.7903	105a	-0.4251	2.76
98a	-6.6901	105a	-0.4251	2

31 singlet∆E (eV): 5.62Osc. strength : 1.40E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-6.7903	106a	-0.1527	2.21
96a	-6.7903	107a	0.0869	2.24
97a	-6.7077	107a	0.0869	19.17
98a	-6.6901	105a	-0.4251	1.3
98a	-6.6901	106a	-0.1527	45.05
98a	-6.6901	107a	0.0869	7.12
98a	-6.6901	109a	0.3247	3.58
98a	-6.6901	111a	0.6892	1.73
99a	-6.5468	106a	-0.1527	9.29

32 singlet∆E (eV): 5.63Osc. strength : 1.20E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-6.7903	106a	-0.1527	1.21
97a	-6.7077	105a	-0.4251	1.55
97a	-6.7077	106a	-0.1527	49.2
97a	-6.7077	107a	0.0869	13.36
97a	-6.7077	109a	0.3247	1.99
97a	-6.7077	110a	0.5954	2.2
98a	-6.6901	107a	0.0869	19.36
99a	-6.5468	107a	0.0869	2.91

33 singlet∆E (eV): 5.67Osc. strength : 5.72E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-7.3759	102a	-1.1046	5.63
95a	-7.1562	103a	-0.9105	5.87
95a	-7.1562	104a	-0.6652	3.76
97a	-6.7077	104a	-0.6652	1.31
97a	-6.7077	105a	-0.4251	2.28
99a	-6.5468	107a	0.0869	1.04
100a	-6.1240	108a	0.2790	40.47
100a	-6.1240	109a	0.3247	28.59

34 singlet∆E (eV): 5.68Osc. strength : 3.70E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.1562	103a	-0.9105	2.2
96a	-6.7903	105a	-0.4251	1.87
97a	-6.7077	104a	-0.6652	22.65
97a	-6.7077	105a	-0.4251	40.69
97a	-6.7077	106a	-0.1527	1.3
98a	-6.6901	104a	-0.6652	2.81
98a	-6.6901	105a	-0.4251	12.27
100a	-6.1240	108a	0.2790	5.51
100a	-6.1240	109a	0.3247	4.24

35 singlet∆E (eV): 5.68Osc. strength : 1.12E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-7.3759	102a	-1.1046	32.78
95a	-7.1562	103a	-0.9105	34.16
95a	-7.1562	104a	-0.6652	4.71
97a	-6.7077	104a	-0.6652	2.98
97a	-6.7077	105a	-0.4251	3.9
98a	-6.6901	105a	-0.4251	3.84
100a	-6.1240	108a	0.2790	5.49
100a	-6.1240	109a	0.3247	4.41

36 singlet∆E (eV): 5.71Osc. strength : 2.38E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-6.7903	104a	-0.6652	4.71
96a	-6.7903	105a	-0.4251	24
97a	-6.7077	104a	-0.6652	1.38
97a	-6.7077	105a	-0.4251	18.43
98a	-6.6901	104a	-0.6652	15.97
98a	-6.6901	105a	-0.4251	31.2

37 singlet∆E (eV): 5.73Osc. strength : 7.89E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.2856	101a	-1.6659	1.16
94a	-7.3759	103a	-0.9105	2.12
95a	-7.1562	106a	-0.1527	1.28
96a	-6.7903	106a	-0.1527	6.28
96a	-6.7903	109a	0.3247	1.09
98a	-6.6901	106a	-0.1527	2.06
99a	-6.5468	106a	-0.1527	32.73
99a	-6.5468	107a	0.0869	4.67
99a	-6.5468	109a	0.3247	1.97
100a	-6.1240	107a	0.0869	9.48

38 singlet∆E (eV): 5.75Osc. strength : 2.57E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.2856	101a	-1.6659	14.97
91a	-8.2657	101a	-1.6659	38.21
91a	-8.2657	104a	-0.6652	1.26
92a	-8.2049	101a	-1.6659	15.18
94a	-7.3759	102a	-1.1046	4.7
94a	-7.3759	103a	-0.9105	1.48
95a	-7.1562	103a	-0.9105	2.39
95a	-7.1562	104a	-0.6652	10.23

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

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-7.3759	103a	-0.9105	34.14
95a	-7.1562	102a	-1.1046	5.01
95a	-7.1562	103a	-0.9105	1.23
95a	-7.1562	104a	-0.6652	6.17
95a	-7.1562	106a	-0.1527	1.02
98a	-6.6901	106a	-0.1527	2.44
99a	-6.5468	106a	-0.1527	16.04
100a	-6.1240	107a	0.0869	7.58
100a	-6.1240	108a	0.2790	11.66
100a	-6.1240	109a	0.3247	4.01

40 singlet∆E (eV): 5.79Osc. strength : 2.29E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.2856	101a	-1.6659	2.24
90a	-8.2856	102a	-1.1046	1.88
91a	-8.2657	101a	-1.6659	6.44
92a	-8.2049	101a	-1.6659	10.41
94a	-7.3759	102a	-1.1046	3.61
94a	-7.3759	103a	-0.9105	10.29
94a	-7.3759	105a	-0.4251	2.23
95a	-7.1562	103a	-0.9105	2.12
95a	-7.1562	104a	-0.6652	48.59
96a	-6.7903	105a	-0.4251	1.21

41 singlet∆E (eV): 5.80Osc. strength : 3.31E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-7.3759	103a	-0.9105	31.72
95a	-7.1562	102a	-1.1046	3.34
95a	-7.1562	104a	-0.6652	3.27
96a	-6.7903	106a	-0.1527	1.98
98a	-6.6901	106a	-0.1527	1.97
99a	-6.5468	106a	-0.1527	9.25
99a	-6.5468	107a	0.0869	1.82
100a	-6.1240	107a	0.0869	5.87
100a	-6.1240	108a	0.2790	12.44
100a	-6.1240	109a	0.3247	15.23

42 singlet∆E (eV): 5.86Osc. strength : 2.16E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-8.4851	101a	-1.6659	2.17
90a	-8.2856	101a	-1.6659	6.55
91a	-8.2657	101a	-1.6659	5.63
92a	-8.2049	104a	-0.6652	1.08
95a	-7.1562	106a	-0.1527	8.44
96a	-6.7903	106a	-0.1527	3.52
96a	-6.7903	109a	0.3247	1.82
98a	-6.6901	107a	0.0869	3.29
99a	-6.5468	107a	0.0869	28.12
99a	-6.5468	109a	0.3247	1.03

43 singlet∆E (eV): 5.87Osc. strength : 1.85E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-8.2657	101a	-1.6659	3.49
91a	-8.2657	102a	-1.1046	1.19
91a	-8.2657	104a	-0.6652	1.61
91a	-8.2657	105a	-0.4251	1.73
92a	-8.2049	101a	-1.6659	7.48
92a	-8.2049	102a	-1.1046	16.34
92a	-8.2049	103a	-0.9105	1.98
92a	-8.2049	104a	-0.6652	29.48
92a	-8.2049	105a	-0.4251	17.69
94a	-7.3759	103a	-0.9105	1.68

44 singlet∆E (eV): 5.89Osc. strength : 2.47E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	101a	-1.6659	3.3
89a	-8.4851	101a	-1.6659	6.21
90a	-8.2856	101a	-1.6659	35.83
91a	-8.2657	101a	-1.6659	11.73
95a	-7.1562	106a	-0.1527	1.38
96a	-6.7903	106a	-0.1527	4.02
96a	-6.7903	112a	0.7269	1.06
98a	-6.6901	106a	-0.1527	1.17
99a	-6.5468	107a	0.0869	5.72
99a	-6.5468	109a	0.3247	1.01

45 singlet∆E (eV): 5.92Osc. strength : 1.49E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.5082	102a	-1.1046	87.84
93a	-7.5082	103a	-0.9105	4.66
94a	-7.3759	102a	-1.1046	2.22
96a	-6.7903	106a	-0.1527	1.03

46 singlet∆E (eV): 5.92Osc. strength : 6.50E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.2856	101a	-1.6659	7.58
91a	-8.2657	101a	-1.6659	3.22
93a	-7.5082	102a	-1.1046	1.33
96a	-6.7903	106a	-0.1527	44.34
96a	-6.7903	108a	0.2790	1.88
96a	-6.7903	109a	0.3247	1.9
97a	-6.7077	106a	-0.1527	1.38
98a	-6.6901	106a	-0.1527	5.29
99a	-6.5468	108a	0.2790	3.25
99a	-6.5468	109a	0.3247	5.5

47 singlet∆E (eV): 5.93Osc. strength : 3.99E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.2856	101a	-1.6659	3.79
90a	-8.2856	103a	-0.9105	1.73
91a	-8.2657	101a	-1.6659	12.9
91a	-8.2657	104a	-0.6652	1.49
92a	-8.2049	101a	-1.6659	48.01
92a	-8.2049	102a	-1.1046	3.84
92a	-8.2049	105a	-0.4251	1.47
93a	-7.5082	102a	-1.1046	1.12
94a	-7.3759	104a	-0.6652	12.57
95a	-7.1562	104a	-0.6652	2

48 singlet∆E (eV): 5.98Osc. strength : 1.50E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.2856	101a	-1.6659	1.96
90a	-8.2856	102a	-1.1046	1.16
90a	-8.2856	103a	-0.9105	1.31
90a	-8.2856	104a	-0.6652	6.38
90a	-8.2856	105a	-0.4251	3.34
91a	-8.2657	101a	-1.6659	7.86
91a	-8.2657	102a	-1.1046	10.07
91a	-8.2657	104a	-0.6652	21.05
91a	-8.2657	105a	-0.4251	12.08
92a	-8.2049	101a	-1.6659	2.6

49 singlet∆E (eV): 6.00Osc. strength : 1.17E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	102a	-1.1046	5.72
89a	-8.4851	101a	-1.6659	2.28
89a	-8.4851	102a	-1.1046	1.69
89a	-8.4851	103a	-0.9105	1.54
90a	-8.2856	103a	-0.9105	4.78
90a	-8.2856	104a	-0.6652	1.12
91a	-8.2657	104a	-0.6652	8.64
91a	-8.2657	105a	-0.4251	1.29
92a	-8.2049	101a	-1.6659	11.86
92a	-8.2049	105a	-0.4251	5.34

Warning: Σc²_i < 50 %

50 singlet∆E (eV): 6.05Osc. strength : 1.00E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-8.4851	101a	-1.6659	3.57
90a	-8.2856	101a	-1.6659	1.4
94a	-7.3759	106a	-0.1527	3.06
95a	-7.1562	107a	0.0869	2.1
96a	-6.7903	106a	-0.1527	1.33
99a	-6.5468	107a	0.0869	10.68
99a	-6.5468	108a	0.2790	9.89
99a	-6.5468	109a	0.3247	9.7
100a	-6.1240	109a	0.3247	2.03
100a	-6.1240	110a	0.5954	3.59

Warning: Σc²_i < 50 %

51 singlet∆E (eV): 6.05Osc. strength : 4.13E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-8.4851	101a	-1.6659	8.11
90a	-8.2856	101a	-1.6659	7.07
91a	-8.2657	101a	-1.6659	1.49
94a	-7.3759	104a	-0.6652	1.99
96a	-6.7903	106a	-0.1527	1.35
99a	-6.5468	107a	0.0869	1.35
99a	-6.5468	108a	0.2790	11.45
100a	-6.1240	110a	0.5954	29.55
100a	-6.1240	111a	0.6892	2.25
100a	-6.1240	112a	0.7269	6.84

52 singlet∆E (eV): 6.06Osc. strength : 6.49E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-8.2049	102a	-1.1046	8.07
92a	-8.2049	103a	-0.9105	2.39
92a	-8.2049	104a	-0.6652	1.47
94a	-7.3759	104a	-0.6652	16.5
95a	-7.1562	105a	-0.4251	60.19
99a	-6.5468	104a	-0.6652	1.59

53 singlet∆E (eV): 6.08Osc. strength : 1.47E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	101a	-1.6659	1.21
89a	-8.4851	101a	-1.6659	52.69
90a	-8.2856	101a	-1.6659	9.63
91a	-8.2657	101a	-1.6659	1.37
94a	-7.3759	106a	-0.1527	1.28
96a	-6.7903	106a	-0.1527	1.63
96a	-6.7903	108a	0.2790	1.13
99a	-6.5468	109a	0.3247	2.69
99a	-6.5468	112a	0.7269	1.46
100a	-6.1240	110a	0.5954	8.98

54 singlet∆E (eV): 6.09Osc. strength : 9.20E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	102a	-1.1046	1.03
90a	-8.2856	102a	-1.1046	1.06
91a	-8.2657	102a	-1.1046	4.05
91a	-8.2657	104a	-0.6652	1.24
92a	-8.2049	102a	-1.1046	27.15
92a	-8.2049	103a	-0.9105	20.79
92a	-8.2049	104a	-0.6652	6.84
92a	-8.2049	105a	-0.4251	7.17
93a	-7.5082	103a	-0.9105	3.71
95a	-7.1562	105a	-0.4251	9.78

55 singlet∆E (eV): 6.13Osc. strength : 5.56E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-8.4851	101a	-1.6659	1.67
91a	-8.2657	102a	-1.1046	1.02
93a	-7.5082	102a	-1.1046	2.92
93a	-7.5082	103a	-0.9105	53.78
93a	-7.5082	104a	-0.6652	1.01
94a	-7.3759	103a	-0.9105	1.57
94a	-7.3759	106a	-0.1527	1.62
95a	-7.1562	107a	0.0869	1.34
99a	-6.5468	109a	0.3247	2.98
100a	-6.1240	110a	0.5954	4.07

56 singlet∆E (eV): 6.13Osc. strength : 1.32E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	102a	-1.1046	1.36
89a	-8.4851	101a	-1.6659	1.95
92a	-8.2049	102a	-1.1046	3.3
92a	-8.2049	103a	-0.9105	2.07
93a	-7.5082	102a	-1.1046	1.73
93a	-7.5082	103a	-0.9105	30.56
94a	-7.3759	106a	-0.1527	2.01
95a	-7.1562	105a	-0.4251	2.65
95a	-7.1562	107a	0.0869	1.89
99a	-6.5468	107a	0.0869	2.33

Warning: Σc²_i < 50 %

57 singlet∆E (eV): 6.15Osc. strength : 2.87E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.2856	102a	-1.1046	9.74
90a	-8.2856	103a	-0.9105	1.79
91a	-8.2657	102a	-1.1046	10.49
91a	-8.2657	103a	-0.9105	8.11
91a	-8.2657	104a	-0.6652	2.9
91a	-8.2657	105a	-0.4251	2.27
92a	-8.2049	102a	-1.1046	1.82
92a	-8.2049	103a	-0.9105	3.81
92a	-8.2049	104a	-0.6652	1.44
93a	-7.5082	103a	-0.9105	1.23

Warning: Σc²_i < 50 %

58 singlet∆E (eV): 6.16Osc. strength : 3.26E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	102a	-1.1046	1.16
90a	-8.2856	102a	-1.1046	6.03
91a	-8.2657	102a	-1.1046	3.09
91a	-8.2657	103a	-0.9105	6.54
91a	-8.2657	104a	-0.6652	1.87
92a	-8.2049	102a	-1.1046	3.74
94a	-7.3759	105a	-0.4251	4.67
95a	-7.1562	106a	-0.1527	1.94
96a	-6.7903	107a	0.0869	3.57
97a	-6.7077	106a	-0.1527	1.65

Warning: Σc²_i < 50 %

59 singlet∆E (eV): 6.18Osc. strength : 1.11E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	101a	-1.6659	1.03
88a	-8.5513	103a	-0.9105	1.63
89a	-8.4851	102a	-1.1046	3.51
89a	-8.4851	103a	-0.9105	1.28
90a	-8.2856	102a	-1.1046	1.51
91a	-8.2657	102a	-1.1046	16.46
91a	-8.2657	103a	-0.9105	3.1
92a	-8.2049	103a	-0.9105	1.38
93a	-7.5082	105a	-0.4251	1.54
94a	-7.3759	105a	-0.4251	44.63

60 singlet∆E (eV): 6.19Osc. strength : 1.67E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	101a	-1.6659	1.03
91a	-8.2657	102a	-1.1046	4.17
91a	-8.2657	103a	-0.9105	1.52
94a	-7.3759	106a	-0.1527	1.44
95a	-7.1562	106a	-0.1527	3.82
95a	-7.1562	107a	0.0869	1.54
96a	-6.7903	106a	-0.1527	3.7
96a	-6.7903	108a	0.2790	2.93
96a	-6.7903	109a	0.3247	3.65
97a	-6.7077	107a	0.0869	1.22

Warning: Σc²_i < 50 %

61 singlet∆E (eV): 6.21Osc. strength : 6.98E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-7.3759	105a	-0.4251	1.06
95a	-7.1562	107a	0.0869	1.22
96a	-6.7903	109a	0.3247	1.86
96a	-6.7903	111a	0.6892	1.37
97a	-6.7077	106a	-0.1527	3.19
97a	-6.7077	107a	0.0869	26.82
97a	-6.7077	110a	0.5954	1.21
98a	-6.6901	106a	-0.1527	22.12
98a	-6.6901	107a	0.0869	5.16
98a	-6.6901	109a	0.3247	1.29

62 singlet∆E (eV): 6.21Osc. strength : 1.40E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	101a	-1.6659	1.59
95a	-7.1562	106a	-0.1527	2.21
96a	-6.7903	106a	-0.1527	2.57
96a	-6.7903	107a	0.0869	1.53
97a	-6.7077	106a	-0.1527	25.27
97a	-6.7077	107a	0.0869	4.09
97a	-6.7077	109a	0.3247	1.04
97a	-6.7077	110a	0.5954	2.93
97a	-6.7077	111a	0.6892	1.35
97a	-6.7077	113a	0.7480	1.08

Warning: Σc²_i < 50 %

63 singlet∆E (eV): 6.22Osc. strength : 2.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	101a	-1.6659	4.17
95a	-7.1562	106a	-0.1527	1.69
96a	-6.7903	106a	-0.1527	5.37
96a	-6.7903	107a	0.0869	1.49
96a	-6.7903	109a	0.3247	4.8
97a	-6.7077	106a	-0.1527	7.09
97a	-6.7077	107a	0.0869	5.73
97a	-6.7077	110a	0.5954	1.37
98a	-6.6901	106a	-0.1527	1.13
99a	-6.5468	108a	0.2790	2.86

Warning: Σc²_i < 50 %

64 singlet∆E (eV): 6.24Osc. strength : 1.06E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	101a	-1.6659	76.81
89a	-8.4851	101a	-1.6659	6.39
90a	-8.2856	101a	-1.6659	1.91
100a	-6.1240	114a	0.8845	1.52
100a	-6.1240	115a	0.9202	2.62

65 singlet∆E (eV): 6.25Osc. strength : 2.33E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-7.3759	106a	-0.1527	3.38
95a	-7.1562	107a	0.0869	3.19
96a	-6.7903	107a	0.0869	3.58
98a	-6.6901	115a	0.9202	1.28
99a	-6.5468	111a	0.6892	1.03
99a	-6.5468	113a	0.7480	1.41
99a	-6.5468	114a	0.8845	1.11
99a	-6.5468	115a	0.9202	5.74
100a	-6.1240	110a	0.5954	3.11
100a	-6.1240	111a	0.6892	4.45

Warning: Σc²_i < 50 %

66 singlet∆E (eV): 6.26Osc. strength : 5.67E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.1562	106a	-0.1527	8.02
96a	-6.7903	106a	-0.1527	7.37
96a	-6.7903	107a	0.0869	33.59
96a	-6.7903	108a	0.2790	1.24
96a	-6.7903	110a	0.5954	1.54
97a	-6.7077	106a	-0.1527	2.12
97a	-6.7077	111a	0.6892	1.6
98a	-6.6901	106a	-0.1527	2.66
98a	-6.6901	109a	0.3247	2.79
98a	-6.6901	111a	0.6892	4.07

67 singlet∆E (eV): 6.28Osc. strength : 2.66E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	101a	-1.6659	3.53
94a	-7.3759	106a	-0.1527	1.13
95a	-7.1562	106a	-0.1527	1.82
95a	-7.1562	107a	0.0869	1.06
96a	-6.7903	108a	0.2790	1.09
99a	-6.5468	108a	0.2790	22.43
99a	-6.5468	109a	0.3247	9.03
99a	-6.5468	112a	0.7269	1.21
100a	-6.1240	111a	0.6892	4.99
100a	-6.1240	113a	0.7480	38.97

68 singlet∆E (eV): 6.29Osc. strength : 4.63E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.5082	103a	-0.9105	1.2
93a	-7.5082	104a	-0.6652	71.12
93a	-7.5082	105a	-0.4251	2.75
94a	-7.3759	104a	-0.6652	2.69
95a	-7.1562	106a	-0.1527	5.51
96a	-6.7903	107a	0.0869	2.06
99a	-6.5468	109a	0.3247	1.12
100a	-6.1240	115a	0.9202	3.15

69 singlet∆E (eV): 6.29Osc. strength : 1.10E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.5082	104a	-0.6652	18.51
94a	-7.3759	106a	-0.1527	3.47
94a	-7.3759	107a	0.0869	2.34
95a	-7.1562	106a	-0.1527	16.96
95a	-7.1562	107a	0.0869	4.02
96a	-6.7903	107a	0.0869	8.88
96a	-6.7903	108a	0.2790	1.17
96a	-6.7903	109a	0.3247	1.77
99a	-6.5468	109a	0.3247	6.51
99a	-6.5468	116a	0.9795	1.59

70 singlet∆E (eV): 6.31Osc. strength : 1.11E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-7.3759	106a	-0.1527	17
94a	-7.3759	107a	0.0869	2.99
95a	-7.1562	106a	-0.1527	16.13
95a	-7.1562	107a	0.0869	9.89
96a	-6.7903	107a	0.0869	8.6
96a	-6.7903	109a	0.3247	1.85
96a	-6.7903	116a	0.9795	1.1
98a	-6.6901	107a	0.0869	2.81
98a	-6.6901	109a	0.3247	1.88
98a	-6.6901	111a	0.6892	1.12

71 singlet∆E (eV): 6.34Osc. strength : 2.52E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-7.3759	106a	-0.1527	1.12
95a	-7.1562	106a	-0.1527	2.51
97a	-6.7077	108a	0.2790	2.66
97a	-6.7077	110a	0.5954	5.79
97a	-6.7077	111a	0.6892	1.2
97a	-6.7077	113a	0.7480	1.14
97a	-6.7077	115a	0.9202	2.15
97a	-6.7077	116a	0.9795	2.57
98a	-6.6901	107a	0.0869	6.21
98a	-6.6901	108a	0.2790	28.35

72 singlet∆E (eV): 6.35Osc. strength : 1.44E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-6.7903	107a	0.0869	2.78
97a	-6.7077	107a	0.0869	4.65
97a	-6.7077	108a	0.2790	29.54
97a	-6.7077	109a	0.3247	2.21
97a	-6.7077	110a	0.5954	1.3
97a	-6.7077	112a	0.7269	2.18
97a	-6.7077	114a	0.8845	1.96
97a	-6.7077	115a	0.9202	5.19
98a	-6.6901	106a	-0.1527	1.26
98a	-6.6901	108a	0.2790	13.55

73 singlet∆E (eV): 6.36Osc. strength : 3.79E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-6.7903	107a	0.0869	1.4
97a	-6.7077	107a	0.0869	1.13
97a	-6.7077	108a	0.2790	5.05
97a	-6.7077	110a	0.5954	4.54
97a	-6.7077	111a	0.6892	1.03
97a	-6.7077	115a	0.9202	4.19
97a	-6.7077	116a	0.9795	3.09
98a	-6.6901	108a	0.2790	5.17
98a	-6.6901	114a	0.8845	1.35
98a	-6.6901	115a	0.9202	2.96

Warning: Σc²_i < 50 %

74 singlet∆E (eV): 6.38Osc. strength : 2.49E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-6.7903	107a	0.0869	4.42
96a	-6.7903	109a	0.3247	1.83
96a	-6.7903	111a	0.6892	1.88
96a	-6.7903	114a	0.8845	1.25
96a	-6.7903	115a	0.9202	1.37
96a	-6.7903	116a	0.9795	1.38
97a	-6.7077	108a	0.2790	2.13
97a	-6.7077	111a	0.6892	2.51
97a	-6.7077	114a	0.8845	1.3
97a	-6.7077	115a	0.9202	1.01

Warning: Σc²_i < 50 %

75 singlet∆E (eV): 6.39Osc. strength : 5.91E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-8.4851	102a	-1.1046	1.41
90a	-8.2856	102a	-1.1046	9.34
91a	-8.2657	102a	-1.1046	1.84
94a	-7.3759	105a	-0.4251	3.87
96a	-6.7903	108a	0.2790	1.08
97a	-6.7077	107a	0.0869	3.9
97a	-6.7077	108a	0.2790	4.57
97a	-6.7077	109a	0.3247	1.63
97a	-6.7077	110a	0.5954	1.17
97a	-6.7077	113a	0.7480	2.26

Warning: Σc²_i < 50 %

76 singlet∆E (eV): 6.40Osc. strength : 9.28E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-8.4851	102a	-1.1046	1.65
90a	-8.2856	102a	-1.1046	23.92
91a	-8.2657	102a	-1.1046	4.57
94a	-7.3759	105a	-0.4251	8.91
96a	-6.7903	108a	0.2790	2.14
97a	-6.7077	108a	0.2790	8.66
97a	-6.7077	109a	0.3247	2.34
97a	-6.7077	113a	0.7480	5.41
97a	-6.7077	114a	0.8845	1.35
97a	-6.7077	115a	0.9202	7.83

77 singlet∆E (eV): 6.41Osc. strength : 1.66E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.2856	102a	-1.1046	10.6
91a	-8.2657	102a	-1.1046	2.35
94a	-7.3759	105a	-0.4251	4.52
96a	-6.7903	108a	0.2790	3.91
97a	-6.7077	107a	0.0869	1.55
97a	-6.7077	108a	0.2790	6.26
97a	-6.7077	109a	0.3247	1.88
97a	-6.7077	113a	0.7480	2.44
97a	-6.7077	115a	0.9202	2.27
97a	-6.7077	116a	0.9795	1.64

Warning: Σc²_i < 50 %

78 singlet∆E (eV): 6.42Osc. strength : 2.32E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-7.3759	106a	-0.1527	2.08
94a	-7.3759	109a	0.3247	1.34
95a	-7.1562	106a	-0.1527	1.36
95a	-7.1562	107a	0.0869	1.52
96a	-6.7903	109a	0.3247	33.97
97a	-6.7077	108a	0.2790	1.75
97a	-6.7077	109a	0.3247	8.99
98a	-6.6901	108a	0.2790	2.91
98a	-6.6901	109a	0.3247	9.71
99a	-6.5468	108a	0.2790	4.17

79 singlet∆E (eV): 6.44Osc. strength : 3.98E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.1562	106a	-0.1527	1.63
96a	-6.7903	108a	0.2790	60.88
96a	-6.7903	109a	0.3247	1.14
98a	-6.6901	109a	0.3247	2.15
98a	-6.6901	110a	0.5954	1.38
99a	-6.5468	109a	0.3247	1.38
99a	-6.5468	112a	0.7269	1.37
99a	-6.5468	114a	0.8845	1.74
100a	-6.1240	110a	0.5954	1.12
100a	-6.1240	112a	0.7269	4.24

80 singlet∆E (eV): 6.49Osc. strength : 1.02E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-6.7903	107a	0.0869	2.14
96a	-6.7903	109a	0.3247	18.61
97a	-6.7077	109a	0.3247	3.93
97a	-6.7077	110a	0.5954	1.21
98a	-6.6901	107a	0.0869	2.3
98a	-6.6901	108a	0.2790	1.07
98a	-6.6901	109a	0.3247	38.46
98a	-6.6901	110a	0.5954	3.22
98a	-6.6901	113a	0.7480	1.56
98a	-6.6901	114a	0.8845	4.53

81 singlet∆E (eV): 6.52Osc. strength : 8.96E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.1562	108a	0.2790	1.13
97a	-6.7077	107a	0.0869	1.64
97a	-6.7077	108a	0.2790	8.3
97a	-6.7077	109a	0.3247	46.24
97a	-6.7077	111a	0.6892	4.57
97a	-6.7077	112a	0.7269	1.2
97a	-6.7077	115a	0.9202	5.5
98a	-6.6901	107a	0.0869	1
98a	-6.6901	108a	0.2790	1.47
98a	-6.6901	109a	0.3247	6.45

82 singlet∆E (eV): 6.53Osc. strength : 5.30E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.2856	102a	-1.1046	1.16
91a	-8.2657	102a	-1.1046	1.24
92a	-8.2049	103a	-0.9105	1.61
94a	-7.3759	106a	-0.1527	2.21
95a	-7.1562	108a	0.2790	7.47
96a	-6.7903	107a	0.0869	1.04
97a	-6.7077	109a	0.3247	5.11
98a	-6.6901	109a	0.3247	2.66
98a	-6.6901	113a	0.7480	1.15
99a	-6.5468	110a	0.5954	32.97

83 singlet∆E (eV): 6.54Osc. strength : 6.70E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-8.2049	102a	-1.1046	2.17
92a	-8.2049	103a	-0.9105	5.7
93a	-7.5082	104a	-0.6652	3.06
93a	-7.5082	105a	-0.4251	82.82
94a	-7.3759	105a	-0.4251	2.24

84 singlet∆E (eV): 6.55Osc. strength : 1.22E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.2856	102a	-1.1046	7.3
91a	-8.2657	102a	-1.1046	5.18
92a	-8.2049	102a	-1.1046	16.16
92a	-8.2049	103a	-0.9105	51.67
92a	-8.2049	105a	-0.4251	3.24
93a	-7.5082	105a	-0.4251	8.13
99a	-6.5468	110a	0.5954	1.37

85 singlet∆E (eV): 6.58Osc. strength : 3.21E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.2856	103a	-0.9105	2.7
91a	-8.2657	103a	-0.9105	1.26
95a	-7.1562	106a	-0.1527	1.92
95a	-7.1562	108a	0.2790	1.33
95a	-7.1562	109a	0.3247	1.75
96a	-6.7903	107a	0.0869	1.77
96a	-6.7903	110a	0.5954	1.37
96a	-6.7903	112a	0.7269	1.18
98a	-6.6901	109a	0.3247	1.04
99a	-6.5468	109a	0.3247	1.99

Warning: Σc²_i < 50 %

86 singlet∆E (eV): 6.59Osc. strength : 2.95E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.2856	102a	-1.1046	2.25
90a	-8.2856	103a	-0.9105	15.18
91a	-8.2657	102a	-1.1046	12.48
91a	-8.2657	103a	-0.9105	28.49
91a	-8.2657	105a	-0.4251	1.9
92a	-8.2049	102a	-1.1046	3.31
92a	-8.2049	105a	-0.4251	1.08
94a	-7.3759	106a	-0.1527	2.28
96a	-6.7903	109a	0.3247	2.22
96a	-6.7903	110a	0.5954	1.07

87 singlet∆E (eV): 6.59Osc. strength : 4.76E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.2856	102a	-1.1046	1.32
90a	-8.2856	103a	-0.9105	1.54
91a	-8.2657	102a	-1.1046	5.1
91a	-8.2657	103a	-0.9105	16.55
92a	-8.2049	102a	-1.1046	1.83
94a	-7.3759	106a	-0.1527	8.12
96a	-6.7903	109a	0.3247	3.4
96a	-6.7903	110a	0.5954	1.62
96a	-6.7903	111a	0.6892	1.48
99a	-6.5468	109a	0.3247	1.36

Warning: Σc²_i < 50 %

88 singlet∆E (eV): 6.63Osc. strength : 6.67E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	102a	-1.1046	1.04
90a	-8.2856	103a	-0.9105	2.12
91a	-8.2657	103a	-0.9105	2.53
93a	-7.5082	106a	-0.1527	8.52
93a	-7.5082	107a	0.0869	2.01
93a	-7.5082	108a	0.2790	2.92
93a	-7.5082	109a	0.3247	6.68
94a	-7.3759	106a	-0.1527	6.62
94a	-7.3759	108a	0.2790	2.46
96a	-6.7903	108a	0.2790	1.25

Warning: Σc²_i < 50 %

89 singlet∆E (eV): 6.66Osc. strength : 1.11E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-8.4851	102a	-1.1046	1.18
90a	-8.2856	103a	-0.9105	3.22
90a	-8.2856	104a	-0.6652	1.2
91a	-8.2657	103a	-0.9105	1.74
93a	-7.5082	106a	-0.1527	26.67
93a	-7.5082	107a	0.0869	4.01
93a	-7.5082	108a	0.2790	8.95
93a	-7.5082	109a	0.3247	13.7
93a	-7.5082	110a	0.5954	2.2
94a	-7.3759	107a	0.0869	1.33

90 singlet∆E (eV): 6.68Osc. strength : 2.65E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	102a	-1.1046	1.56
89a	-8.4851	102a	-1.1046	10.07
90a	-8.2856	102a	-1.1046	2.57
91a	-8.2657	102a	-1.1046	1.3
95a	-7.1562	107a	0.0869	1.32
96a	-6.7903	107a	0.0869	1.4
96a	-6.7903	108a	0.2790	1.04
96a	-6.7903	110a	0.5954	11.41
96a	-6.7903	111a	0.6892	2.38
96a	-6.7903	115a	0.9202	1.12

Warning: Σc²_i < 50 %

91 singlet∆E (eV): 6.68Osc. strength : 1.91E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-8.4851	102a	-1.1046	15.53
90a	-8.2856	103a	-0.9105	9.77
90a	-8.2856	104a	-0.6652	5.21
91a	-8.2657	102a	-1.1046	1.09
91a	-8.2657	103a	-0.9105	4.09
93a	-7.5082	106a	-0.1527	1.19
94a	-7.3759	104a	-0.6652	1.62
95a	-7.1562	105a	-0.4251	1.13
96a	-6.7903	110a	0.5954	1.83
96a	-6.7903	111a	0.6892	1.85

Warning: Σc²_i < 50 %

92 singlet∆E (eV): 6.69Osc. strength : 2.71E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	102a	-1.1046	3.37
88a	-8.5513	103a	-0.9105	1.94
89a	-8.4851	102a	-1.1046	41.17
90a	-8.2856	102a	-1.1046	3.48
90a	-8.2856	103a	-0.9105	2.68
91a	-8.2657	102a	-1.1046	3.92
91a	-8.2657	103a	-0.9105	1.66
95a	-7.1562	107a	0.0869	1.04
99a	-6.5468	110a	0.5954	1.41
99a	-6.5468	114a	0.8845	4.42

93 singlet∆E (eV): 6.70Osc. strength : 1.36E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-8.4851	102a	-1.1046	2.6
90a	-8.2856	103a	-0.9105	14.87
90a	-8.2856	104a	-0.6652	5.72
91a	-8.2657	103a	-0.9105	6.54
91a	-8.2657	104a	-0.6652	1.19
94a	-7.3759	106a	-0.1527	5.32
95a	-7.1562	107a	0.0869	9.63
96a	-6.7903	108a	0.2790	1.28
96a	-6.7903	112a	0.7269	3.26
97a	-6.7077	108a	0.2790	1

94 singlet∆E (eV): 6.71Osc. strength : 9.05E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.5082	106a	-0.1527	3.34
94a	-7.3759	106a	-0.1527	18.77
95a	-7.1562	106a	-0.1527	1.03
95a	-7.1562	107a	0.0869	31.37
99a	-6.5468	110a	0.5954	6.03
99a	-6.5468	111a	0.6892	2.59
99a	-6.5468	112a	0.7269	3.6
99a	-6.5468	114a	0.8845	1.42
99a	-6.5468	117a	1.0206	2.37
100a	-6.1240	115a	0.9202	1.22

95 singlet∆E (eV): 6.73Osc. strength : 1.51E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-7.3759	106a	-0.1527	1.35
95a	-7.1562	107a	0.0869	2.83
95a	-7.1562	109a	0.3247	1.25
96a	-6.7903	112a	0.7269	2.02
97a	-6.7077	107a	0.0869	1.2
97a	-6.7077	108a	0.2790	17
97a	-6.7077	110a	0.5954	19.54
97a	-6.7077	111a	0.6892	1.02
97a	-6.7077	112a	0.7269	2.85
97a	-6.7077	113a	0.7480	9.11

96 singlet∆E (eV): 6.74Osc. strength : 7.96E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	102a	-1.1046	1.03
94a	-7.3759	106a	-0.1527	1.4
95a	-7.1562	107a	0.0869	1.38
95a	-7.1562	108a	0.2790	1.44
95a	-7.1562	109a	0.3247	1.04
96a	-6.7903	108a	0.2790	3.51
96a	-6.7903	112a	0.7269	5.94
97a	-6.7077	108a	0.2790	1.82
97a	-6.7077	112a	0.7269	2.49
98a	-6.6901	108a	0.2790	2.76

Warning: Σc²_i < 50 %

97 singlet∆E (eV): 6.76Osc. strength : 4.26E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	102a	-1.1046	3.16
90a	-8.2856	103a	-0.9105	5.46
91a	-8.2657	103a	-0.9105	1.89
94a	-7.3759	107a	0.0869	3.84
95a	-7.1562	106a	-0.1527	1.01
96a	-6.7903	111a	0.6892	3.38
96a	-6.7903	112a	0.7269	11.17
97a	-6.7077	110a	0.5954	11.08
97a	-6.7077	111a	0.6892	2.08
97a	-6.7077	113a	0.7480	3.65

Warning: Σc²_i < 50 %

98 singlet∆E (eV): 6.76Osc. strength : 1.20E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-7.3759	107a	0.0869	13.43
95a	-7.1562	106a	-0.1527	2.12
95a	-7.1562	107a	0.0869	1.38
95a	-7.1562	108a	0.2790	5.9
95a	-7.1562	109a	0.3247	7.58
95a	-7.1562	110a	0.5954	1.96
96a	-6.7903	110a	0.5954	6.66
96a	-6.7903	112a	0.7269	4.12
97a	-6.7077	113a	0.7480	1.62
98a	-6.6901	110a	0.5954	5.72

99 singlet∆E (eV): 6.78Osc. strength : 1.31E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	102a	-1.1046	4.66
90a	-8.2856	103a	-0.9105	1.27
94a	-7.3759	107a	0.0869	2.13
96a	-6.7903	112a	0.7269	1.27
96a	-6.7903	113a	0.7480	1.13
97a	-6.7077	107a	0.0869	1.09
98a	-6.6901	110a	0.5954	9.83
98a	-6.6901	116a	0.9795	3.19
99a	-6.5468	111a	0.6892	1.18
99a	-6.5468	113a	0.7480	12.01

Warning: Σc²_i < 50 %

100 singlet∆E (eV): 6.79Osc. strength : 1.14E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	102a	-1.1046	31.51
90a	-8.2856	103a	-0.9105	6.07
91a	-8.2657	103a	-0.9105	1.33
94a	-7.3759	108a	0.2790	1.28
95a	-7.1562	108a	0.2790	1.17
95a	-7.1562	109a	0.3247	3.84
95a	-7.1562	110a	0.5954	1.28
95a	-7.1562	115a	0.9202	1.5
96a	-6.7903	111a	0.6892	1.7
96a	-6.7903	113a	0.7480	1.02

101 singlet∆E (eV): 6.80Osc. strength : 8.46E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	102a	-1.1046	17.27
89a	-8.4851	102a	-1.1046	1.67
90a	-8.2856	103a	-0.9105	1.74
94a	-7.3759	110a	0.5954	1.21
95a	-7.1562	108a	0.2790	13.49
95a	-7.1562	109a	0.3247	1.26
95a	-7.1562	115a	0.9202	1.87
98a	-6.6901	110a	0.5954	1
98a	-6.6901	113a	0.7480	2.98
99a	-6.5468	113a	0.7480	6.07

Warning: Σc²_i < 50 %

102 singlet∆E (eV): 6.81Osc. strength : 1.29E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.2856	104a	-0.6652	1.02
94a	-7.3759	107a	0.0869	2.81
94a	-7.3759	113a	0.7480	1.12
95a	-7.1562	108a	0.2790	27.94
95a	-7.1562	109a	0.3247	4.12
95a	-7.1562	111a	0.6892	1.31
95a	-7.1562	115a	0.9202	1.72
96a	-6.7903	110a	0.5954	1.01
96a	-6.7903	111a	0.6892	1.04
97a	-6.7077	107a	0.0869	1.21

Warning: Σc²_i < 50 %

103 singlet∆E (eV): 6.81Osc. strength : 1.30E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-7.3759	107a	0.0869	1.8
94a	-7.3759	108a	0.2790	1.02
96a	-6.7903	110a	0.5954	34.07
97a	-6.7077	109a	0.3247	2.24
97a	-6.7077	110a	0.5954	1.75
97a	-6.7077	114a	0.8845	1.42
98a	-6.6901	108a	0.2790	2.02
98a	-6.6901	109a	0.3247	3.37
98a	-6.6901	110a	0.5954	4.4
98a	-6.6901	111a	0.6892	13.92

104 singlet∆E (eV): 6.82Osc. strength : 4.72E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-7.3759	107a	0.0869	22.18
95a	-7.1562	106a	-0.1527	3.18
95a	-7.1562	110a	0.5954	1.13
96a	-6.7903	110a	0.5954	4.28
96a	-6.7903	111a	0.6892	1.3
96a	-6.7903	116a	0.9795	1.29
97a	-6.7077	111a	0.6892	8.64
97a	-6.7077	116a	0.9795	1.47
98a	-6.6901	109a	0.3247	2.1
98a	-6.6901	111a	0.6892	11.32

105 singlet∆E (eV): 6.83Osc. strength : 1.34E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-7.3759	108a	0.2790	2.75
95a	-7.1562	108a	0.2790	1.88
96a	-6.7903	113a	0.7480	4.51
97a	-6.7077	110a	0.5954	1.54
97a	-6.7077	112a	0.7269	2.85
98a	-6.6901	110a	0.5954	8.94
98a	-6.6901	112a	0.7269	3.57
98a	-6.6901	113a	0.7480	19.73
98a	-6.6901	114a	0.8845	1.94
98a	-6.6901	116a	0.9795	4.73

106 singlet∆E (eV): 6.84Osc. strength : 5.98E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	102a	-1.1046	1.8
89a	-8.4851	103a	-0.9105	1.4
91a	-8.2657	104a	-0.6652	1.13
92a	-8.2049	104a	-0.6652	2.62
92a	-8.2049	105a	-0.4251	4.51
94a	-7.3759	108a	0.2790	1.8
95a	-7.1562	108a	0.2790	1.06
96a	-6.7903	111a	0.6892	2.82
96a	-6.7903	112a	0.7269	1.65
96a	-6.7903	114a	0.8845	1.31

Warning: Σc²_i < 50 %

107 singlet∆E (eV): 6.85Osc. strength : 2.11E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.2856	103a	-0.9105	1.76
90a	-8.2856	104a	-0.6652	5.02
91a	-8.2657	103a	-0.9105	1.88
91a	-8.2657	104a	-0.6652	12.61
92a	-8.2049	104a	-0.6652	13.66
92a	-8.2049	105a	-0.4251	22.24
94a	-7.3759	107a	0.0869	1.08
97a	-6.7077	109a	0.3247	1.58
97a	-6.7077	111a	0.6892	11.19
97a	-6.7077	113a	0.7480	3.56

108 singlet∆E (eV): 6.85Osc. strength : 4.88E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	102a	-1.1046	1.57
88a	-8.5513	103a	-0.9105	1.2
89a	-8.4851	102a	-1.1046	1.37
89a	-8.4851	103a	-0.9105	1.47
90a	-8.2856	104a	-0.6652	4.29
91a	-8.2657	104a	-0.6652	5.18
92a	-8.2049	104a	-0.6652	4.42
92a	-8.2049	105a	-0.4251	6.02
94a	-7.3759	107a	0.0869	8.63
96a	-6.7903	110a	0.5954	3.55

Warning: Σc²_i < 50 %

109 singlet∆E (eV): 6.85Osc. strength : 7.72E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	102a	-1.1046	1.55
90a	-8.2856	104a	-0.6652	1.12
94a	-7.3759	107a	0.0869	2.64
94a	-7.3759	108a	0.2790	3.91
95a	-7.1562	108a	0.2790	1.96
95a	-7.1562	113a	0.7480	1.16
96a	-6.7903	111a	0.6892	4.88
97a	-6.7077	109a	0.3247	5.39
97a	-6.7077	110a	0.5954	8.45
97a	-6.7077	111a	0.6892	6.29

Warning: Σc²_i < 50 %

110 singlet∆E (eV): 6.87Osc. strength : 4.74E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.2856	103a	-0.9105	1.69
90a	-8.2856	104a	-0.6652	8.75
92a	-8.2049	104a	-0.6652	3.11
92a	-8.2049	105a	-0.4251	2.97
94a	-7.3759	108a	0.2790	5.78
95a	-7.1562	110a	0.5954	1.04
96a	-6.7903	110a	0.5954	3.4
96a	-6.7903	111a	0.6892	4.91
98a	-6.6901	113a	0.7480	6.44
98a	-6.6901	116a	0.9795	4.16

Warning: Σc²_i < 50 %

111 singlet∆E (eV): 6.87Osc. strength : 5.63E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	102a	-1.1046	1.66
89a	-8.4851	102a	-1.1046	2.13
89a	-8.4851	103a	-0.9105	17.81
89a	-8.4851	104a	-0.6652	1.65
90a	-8.2856	103a	-0.9105	2.42
90a	-8.2856	104a	-0.6652	19.69
91a	-8.2657	104a	-0.6652	2.34
91a	-8.2657	105a	-0.4251	2.04
92a	-8.2049	104a	-0.6652	6.79
92a	-8.2049	105a	-0.4251	6.2

112 singlet∆E (eV): 6.88Osc. strength : 6.14E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-8.4851	103a	-0.9105	3
94a	-7.3759	107a	0.0869	1.41
94a	-7.3759	108a	0.2790	15.6
94a	-7.3759	109a	0.3247	1.35
95a	-7.1562	110a	0.5954	3.3
95a	-7.1562	113a	0.7480	3.45
95a	-7.1562	116a	0.9795	2.23
96a	-6.7903	110a	0.5954	1.53
96a	-6.7903	111a	0.6892	6.14
96a	-6.7903	113a	0.7480	1.26

Warning: Σc²_i < 50 %

113 singlet∆E (eV): 6.90Osc. strength : 1.38E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	103a	-0.9105	11.61
89a	-8.4851	102a	-1.1046	3.14
89a	-8.4851	103a	-0.9105	22.58
89a	-8.4851	104a	-0.6652	2.62
90a	-8.2856	103a	-0.9105	1.15
90a	-8.2856	104a	-0.6652	3.93
91a	-8.2657	104a	-0.6652	2.68
91a	-8.2657	105a	-0.4251	1.51
92a	-8.2049	104a	-0.6652	2.34
92a	-8.2049	105a	-0.4251	1.09

114 singlet∆E (eV): 6.91Osc. strength : 5.32E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-8.4851	103a	-0.9105	6.61
89a	-8.4851	104a	-0.6652	1.22
90a	-8.2856	104a	-0.6652	1.52
90a	-8.2856	105a	-0.4251	6.13
91a	-8.2657	104a	-0.6652	15.09
91a	-8.2657	105a	-0.4251	22.14
92a	-8.2049	104a	-0.6652	2.81
92a	-8.2049	105a	-0.4251	1.12
95a	-7.1562	108a	0.2790	1.47
95a	-7.1562	109a	0.3247	2.16

115 singlet∆E (eV): 6.92Osc. strength : 7.65E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-8.4851	103a	-0.9105	5.94
89a	-8.4851	104a	-0.6652	1.74
90a	-8.2856	103a	-0.9105	1.52
90a	-8.2856	104a	-0.6652	14.14
90a	-8.2856	105a	-0.4251	4.37
91a	-8.2657	104a	-0.6652	4.17
91a	-8.2657	105a	-0.4251	19.89
92a	-8.2049	104a	-0.6652	1.24
92a	-8.2049	105a	-0.4251	2.72
94a	-7.3759	108a	0.2790	1.31

116 singlet∆E (eV): 6.93Osc. strength : 8.72E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	102a	-1.1046	2.16
88a	-8.5513	103a	-0.9105	6.81
93a	-7.5082	106a	-0.1527	1.33
93a	-7.5082	108a	0.2790	1.4
94a	-7.3759	107a	0.0869	2.13
95a	-7.1562	108a	0.2790	1.34
95a	-7.1562	109a	0.3247	12.69
96a	-6.7903	112a	0.7269	8.09
96a	-6.7903	114a	0.8845	1.54
97a	-6.7077	112a	0.7269	1.2

Warning: Σc²_i < 50 %

117 singlet∆E (eV): 6.94Osc. strength : 1.86E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	103a	-0.9105	1.31
89a	-8.4851	103a	-0.9105	2.95
94a	-7.3759	107a	0.0869	2.52
94a	-7.3759	108a	0.2790	1.58
95a	-7.1562	108a	0.2790	3.41
95a	-7.1562	109a	0.3247	26.9
96a	-6.7903	111a	0.6892	6.5
96a	-6.7903	113a	0.7480	2.23
96a	-6.7903	114a	0.8845	4.08
97a	-6.7077	112a	0.7269	2.45

118 singlet∆E (eV): 6.95Osc. strength : 8.04E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	103a	-0.9105	25.53
88a	-8.5513	104a	-0.6652	2.42
89a	-8.4851	102a	-1.1046	1.34
89a	-8.4851	103a	-0.9105	5.9
89a	-8.4851	104a	-0.6652	3.06
90a	-8.2856	104a	-0.6652	1.9
93a	-7.5082	106a	-0.1527	1.12
96a	-6.7903	112a	0.7269	9.33
96a	-6.7903	113a	0.7480	17.46
96a	-6.7903	114a	0.8845	1.46

119 singlet∆E (eV): 6.96Osc. strength : 3.76E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	103a	-0.9105	25.21
88a	-8.5513	104a	-0.6652	1.38
89a	-8.4851	103a	-0.9105	5.09
94a	-7.3759	107a	0.0869	2.15
94a	-7.3759	108a	0.2790	2.46
95a	-7.1562	108a	0.2790	2.39
95a	-7.1562	109a	0.3247	9.15
96a	-6.7903	112a	0.7269	3.5
96a	-6.7903	113a	0.7480	8.39
96a	-6.7903	114a	0.8845	2.34

120 singlet∆E (eV): 6.97Osc. strength : 2.67E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.5082	106a	-0.1527	34.35
93a	-7.5082	107a	0.0869	1.49
93a	-7.5082	108a	0.2790	12.35
93a	-7.5082	109a	0.3247	2.68
93a	-7.5082	110a	0.5954	1.94
93a	-7.5082	112a	0.7269	10.36
94a	-7.3759	108a	0.2790	2.79
94a	-7.3759	109a	0.3247	2.08
96a	-6.7903	112a	0.7269	1.02
96a	-6.7903	113a	0.7480	2.67

121 singlet∆E (eV): 6.98Osc. strength : 7.02E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.5082	106a	-0.1527	1.95
96a	-6.7903	112a	0.7269	1.42
96a	-6.7903	113a	0.7480	2.51
97a	-6.7077	110a	0.5954	6.06
97a	-6.7077	112a	0.7269	43.23
97a	-6.7077	113a	0.7480	3.18
97a	-6.7077	116a	0.9795	1.83
97a	-6.7077	117a	1.0206	8.3
98a	-6.6901	110a	0.5954	1.36
98a	-6.6901	112a	0.7269	8.83

122 singlet∆E (eV): 6.99Osc. strength : 3.52E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.5082	106a	-0.1527	4.71
93a	-7.5082	107a	0.0869	1.22
93a	-7.5082	108a	0.2790	3.66
93a	-7.5082	112a	0.7269	2.29
95a	-7.1562	109a	0.3247	1.89
95a	-7.1562	110a	0.5954	1.03
96a	-6.7903	111a	0.6892	1.88
96a	-6.7903	112a	0.7269	16.4
96a	-6.7903	113a	0.7480	5.14
96a	-6.7903	114a	0.8845	6.39

Warning: Σc²_i < 50 %

123 singlet∆E (eV): 7.00Osc. strength : 9.45E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	104a	-0.6652	1.09
90a	-8.2856	105a	-0.4251	1.2
94a	-7.3759	109a	0.3247	2.75
95a	-7.1562	109a	0.3247	1.94
96a	-6.7903	110a	0.5954	1.82
96a	-6.7903	112a	0.7269	1.61
96a	-6.7903	113a	0.7480	13.3
96a	-6.7903	114a	0.8845	5.88
96a	-6.7903	115a	0.9202	2.43
97a	-6.7077	111a	0.6892	1.18

Warning: Σc²_i < 50 %

124 singlet∆E (eV): 7.01Osc. strength : 2.13E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.2856	105a	-0.4251	1.13
94a	-7.3759	109a	0.3247	1.9
96a	-6.7903	112a	0.7269	2.24
96a	-6.7903	113a	0.7480	4.54
97a	-6.7077	109a	0.3247	1.18
97a	-6.7077	110a	0.5954	1.92
97a	-6.7077	112a	0.7269	1.86
97a	-6.7077	113a	0.7480	5.67
97a	-6.7077	114a	0.8845	6.17
97a	-6.7077	117a	1.0206	29

125 singlet∆E (eV): 7.01Osc. strength : 1.29E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-8.4851	104a	-0.6652	10.81
94a	-7.3759	108a	0.2790	5.11
94a	-7.3759	114a	0.8845	1.26
95a	-7.1562	109a	0.3247	1.36
95a	-7.1562	110a	0.5954	1.17
96a	-6.7903	114a	0.8845	1.87
96a	-6.7903	115a	0.9202	2.35
96a	-6.7903	116a	0.9795	2.75
97a	-6.7077	114a	0.8845	1.04
99a	-6.5468	116a	0.9795	4.6

Warning: Σc²_i < 50 %

126 singlet∆E (eV): 7.02Osc. strength : 3.52E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	104a	-0.6652	1.74
89a	-8.4851	103a	-0.9105	5.46
89a	-8.4851	104a	-0.6652	36.36
90a	-8.2856	105a	-0.4251	1.36
94a	-7.3759	109a	0.3247	13.91
94a	-7.3759	114a	0.8845	1.09
95a	-7.1562	109a	0.3247	1.24
95a	-7.1562	110a	0.5954	2.42
96a	-6.7903	114a	0.8845	2.43
96a	-6.7903	115a	0.9202	2.26

127 singlet∆E (eV): 7.03Osc. strength : 2.03E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-6.7903	110a	0.5954	1.57
96a	-6.7903	111a	0.6892	1.16
96a	-6.7903	112a	0.7269	5.36
96a	-6.7903	113a	0.7480	5.23
96a	-6.7903	114a	0.8845	2.32
96a	-6.7903	115a	0.9202	2.84
96a	-6.7903	116a	0.9795	1.28
97a	-6.7077	110a	0.5954	1.54
97a	-6.7077	112a	0.7269	3.35
97a	-6.7077	117a	1.0206	14.86

Warning: Σc²_i < 50 %

128 singlet∆E (eV): 7.04Osc. strength : 5.71E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	103a	-0.9105	2.21
88a	-8.5513	104a	-0.6652	2.45
89a	-8.4851	103a	-0.9105	4.47
89a	-8.4851	104a	-0.6652	26.53
90a	-8.2856	105a	-0.4251	1.67
93a	-7.5082	107a	0.0869	1.2
93a	-7.5082	109a	0.3247	2.54
93a	-7.5082	114a	0.8845	1.69
94a	-7.3759	109a	0.3247	14.59
94a	-7.3759	112a	0.7269	1.3

129 singlet∆E (eV): 7.06Osc. strength : 1.63E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	104a	-0.6652	1.88
90a	-8.2856	105a	-0.4251	3.28
93a	-7.5082	106a	-0.1527	2.81
93a	-7.5082	107a	0.0869	6.15
93a	-7.5082	108a	0.2790	3.61
93a	-7.5082	109a	0.3247	24.33
93a	-7.5082	110a	0.5954	1.1
93a	-7.5082	111a	0.6892	3.06
93a	-7.5082	112a	0.7269	2.99
93a	-7.5082	113a	0.7480	1.14

130 singlet∆E (eV): 7.07Osc. strength : 2.79E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	104a	-0.6652	1.38
90a	-8.2856	105a	-0.4251	1.26
93a	-7.5082	106a	-0.1527	1.83
93a	-7.5082	107a	0.0869	7.43
93a	-7.5082	108a	0.2790	4.08
93a	-7.5082	109a	0.3247	2.74
93a	-7.5082	110a	0.5954	1.27
93a	-7.5082	112a	0.7269	2.98
93a	-7.5082	113a	0.7480	1.13
93a	-7.5082	114a	0.8845	1.09

Warning: Σc²_i < 50 %

131 singlet∆E (eV): 7.08Osc. strength : 2.55E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.5082	106a	-0.1527	2.09
93a	-7.5082	107a	0.0869	15.62
93a	-7.5082	108a	0.2790	5.19
93a	-7.5082	109a	0.3247	2.29
93a	-7.5082	110a	0.5954	2.49
93a	-7.5082	112a	0.7269	4.08
93a	-7.5082	113a	0.7480	1.5
94a	-7.3759	108a	0.2790	1.12
94a	-7.3759	109a	0.3247	3.31
96a	-6.7903	116a	0.9795	3.59

Warning: Σc²_i < 50 %

132 singlet∆E (eV): 7.08Osc. strength : 7.59E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.2856	105a	-0.4251	3.31
93a	-7.5082	107a	0.0869	26.25
93a	-7.5082	108a	0.2790	2.21
93a	-7.5082	109a	0.3247	8.77
93a	-7.5082	110a	0.5954	3.38
93a	-7.5082	111a	0.6892	1.37
94a	-7.3759	109a	0.3247	9.69
94a	-7.3759	112a	0.7269	1.46
95a	-7.1562	110a	0.5954	2.64
95a	-7.1562	111a	0.6892	1.87

133 singlet∆E (eV): 7.09Osc. strength : 4.54E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	103a	-0.9105	1.64
88a	-8.5513	104a	-0.6652	19.84
90a	-8.2856	105a	-0.4251	18.47
91a	-8.2657	105a	-0.4251	3.7
93a	-7.5082	107a	0.0869	2.2
93a	-7.5082	108a	0.2790	2.19
93a	-7.5082	112a	0.7269	1.21
94a	-7.3759	109a	0.3247	1.1
96a	-6.7903	110a	0.5954	1.11
96a	-6.7903	112a	0.7269	1.13

134 singlet∆E (eV): 7.11Osc. strength : 1.34E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	104a	-0.6652	45.59
90a	-8.2856	105a	-0.4251	35.8
91a	-8.2657	105a	-0.4251	11.51

135 singlet∆E (eV): 7.12Osc. strength : 1.50E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	104a	-0.6652	1.72
94a	-7.3759	109a	0.3247	3.62
96a	-6.7903	110a	0.5954	1.02
96a	-6.7903	113a	0.7480	2.98
96a	-6.7903	114a	0.8845	8.87
96a	-6.7903	115a	0.9202	7.09
96a	-6.7903	116a	0.9795	1.09
96a	-6.7903	117a	1.0206	2.67
97a	-6.7077	114a	0.8845	6.18
97a	-6.7077	115a	0.9202	4.17

Warning: Σc²_i < 50 %

136 singlet∆E (eV): 7.13Osc. strength : 5.86E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	104a	-0.6652	8.28
90a	-8.2856	105a	-0.4251	2.25
94a	-7.3759	108a	0.2790	3.98
94a	-7.3759	109a	0.3247	3.16
95a	-7.1562	111a	0.6892	1.54
96a	-6.7903	114a	0.8845	2.73
96a	-6.7903	117a	1.0206	7.94
97a	-6.7077	114a	0.8845	1.29
98a	-6.6901	110a	0.5954	1.25
98a	-6.6901	113a	0.7480	1.28

Warning: Σc²_i < 50 %

137 singlet∆E (eV): 7.16Osc. strength : 1.08E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-8.2049	106a	-0.1527	2.76
94a	-7.3759	108a	0.2790	4.7
94a	-7.3759	115a	0.9202	1.57
95a	-7.1562	110a	0.5954	10.39
95a	-7.1562	111a	0.6892	10.58
96a	-6.7903	114a	0.8845	2.4
96a	-6.7903	115a	0.9202	10.47
96a	-6.7903	116a	0.9795	1.23
96a	-6.7903	117a	1.0206	2.5
98a	-6.6901	115a	0.9202	2.54

Warning: Σc²_i < 50 %

138 singlet∆E (eV): 7.17Osc. strength : 5.60E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-8.2049	106a	-0.1527	2.88
94a	-7.3759	108a	0.2790	10.93
95a	-7.1562	108a	0.2790	1.09
95a	-7.1562	110a	0.5954	3.68
95a	-7.1562	111a	0.6892	2.14
95a	-7.1562	112a	0.7269	1.59
95a	-7.1562	113a	0.7480	5.17
95a	-7.1562	116a	0.9795	1.29
96a	-6.7903	114a	0.8845	7.84
96a	-6.7903	115a	0.9202	1.63

Warning: Σc²_i < 50 %

139 singlet∆E (eV): 7.18Osc. strength : 1.20E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-8.2049	106a	-0.1527	1.43
95a	-7.1562	113a	0.7480	1.79
95a	-7.1562	115a	0.9202	2.9
96a	-6.7903	115a	0.9202	3.53
96a	-6.7903	117a	1.0206	40.09
96a	-6.7903	119a	1.2743	1.04
96a	-6.7903	121a	1.5096	1.32
98a	-6.6901	115a	0.9202	1.74
98a	-6.6901	116a	0.9795	1.97
98a	-6.6901	117a	1.0206	1.86

140 singlet∆E (eV): 7.20Osc. strength : 1.40E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-8.2049	106a	-0.1527	23.44
92a	-8.2049	107a	0.0869	1.34
92a	-8.2049	108a	0.2790	2
94a	-7.3759	107a	0.0869	1.77
95a	-7.1562	110a	0.5954	13.55
95a	-7.1562	111a	0.6892	4.49
95a	-7.1562	113a	0.7480	5.43
95a	-7.1562	116a	0.9795	1.73
96a	-6.7903	115a	0.9202	5.26
96a	-6.7903	116a	0.9795	2.55

141 singlet∆E (eV): 7.21Osc. strength : 2.34E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-8.2049	106a	-0.1527	30.08
92a	-8.2049	107a	0.0869	1.4
92a	-8.2049	108a	0.2790	2.72
94a	-7.3759	109a	0.3247	1.74
94a	-7.3759	110a	0.5954	1.4
95a	-7.1562	110a	0.5954	7.26
95a	-7.1562	111a	0.6892	1.76
95a	-7.1562	112a	0.7269	2.05
95a	-7.1562	113a	0.7480	2.89
96a	-6.7903	116a	0.9795	5.22

142 singlet∆E (eV): 7.21Osc. strength : 5.48E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.2856	106a	-0.1527	1.23
92a	-8.2049	106a	-0.1527	4.51
95a	-7.1562	111a	0.6892	5.47
95a	-7.1562	112a	0.7269	6.69
95a	-7.1562	113a	0.7480	3.51
95a	-7.1562	114a	0.8845	1.27
95a	-7.1562	116a	0.9795	1.98
96a	-6.7903	114a	0.8845	1.21
96a	-6.7903	115a	0.9202	2.03
96a	-6.7903	116a	0.9795	1.18

Warning: Σc²_i < 50 %

143 singlet∆E (eV): 7.24Osc. strength : 2.89E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-8.2049	106a	-0.1527	1.1
94a	-7.3759	108a	0.2790	3
94a	-7.3759	109a	0.3247	2.65
95a	-7.1562	111a	0.6892	4.43
95a	-7.1562	112a	0.7269	2.28
95a	-7.1562	113a	0.7480	4
96a	-6.7903	116a	0.9795	12.42
96a	-6.7903	118a	1.2531	1.51
97a	-6.7077	114a	0.8845	1.2
98a	-6.6901	116a	0.9795	3.71

Warning: Σc²_i < 50 %

144 singlet∆E (eV): 7.24Osc. strength : 4.49E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-8.4851	105a	-0.4251	1.36
90a	-8.2856	106a	-0.1527	3.43
91a	-8.2657	106a	-0.1527	1.3
94a	-7.3759	110a	0.5954	3.08
94a	-7.3759	111a	0.6892	3.35
94a	-7.3759	113a	0.7480	2.43
95a	-7.1562	108a	0.2790	2.97
95a	-7.1562	110a	0.5954	1.42
95a	-7.1562	111a	0.6892	3.88
95a	-7.1562	112a	0.7269	24.06

Warning: Σc²_i < 50 %

145 singlet∆E (eV): 7.25Osc. strength : 3.99E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-8.2049	106a	-0.1527	4.99
94a	-7.3759	108a	0.2790	1.77
94a	-7.3759	109a	0.3247	2.78
94a	-7.3759	110a	0.5954	1.34
94a	-7.3759	114a	0.8845	1.86
95a	-7.1562	110a	0.5954	2.62
95a	-7.1562	114a	0.8845	4.56
95a	-7.1562	116a	0.9795	1.6
95a	-7.1562	117a	1.0206	1.02
96a	-6.7903	117a	1.0206	1.35

Warning: Σc²_i < 50 %

146 singlet∆E (eV): 7.26Osc. strength : 4.06E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	105a	-0.4251	2.58
89a	-8.4851	104a	-0.6652	1.99
89a	-8.4851	105a	-0.4251	73.15
91a	-8.2657	106a	-0.1527	3.06
98a	-6.6901	116a	0.9795	1.38
100a	-6.1240	124a	1.8640	1.06

147 singlet∆E (eV): 7.26Osc. strength : 2.65E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-8.4851	105a	-0.4251	1.84
91a	-8.2657	106a	-0.1527	1.24
94a	-7.3759	108a	0.2790	1.38
94a	-7.3759	109a	0.3247	2.11
94a	-7.3759	110a	0.5954	1.78
94a	-7.3759	114a	0.8845	1.23
95a	-7.1562	110a	0.5954	3.62
95a	-7.1562	112a	0.7269	1.15
95a	-7.1562	114a	0.8845	2.7
96a	-6.7903	118a	1.2531	3.71

Warning: Σc²_i < 50 %

148 singlet∆E (eV): 7.28Osc. strength : 1.11E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-8.4851	105a	-0.4251	2.8
94a	-7.3759	108a	0.2790	1.66
94a	-7.3759	110a	0.5954	1.92
94a	-7.3759	112a	0.7269	1.21
95a	-7.1562	110a	0.5954	2.38
95a	-7.1562	112a	0.7269	2.35
95a	-7.1562	113a	0.7480	8.85
96a	-6.7903	118a	1.2531	1.65
96a	-6.7903	120a	1.3410	1.43
97a	-6.7077	115a	0.9202	1.72

Warning: Σc²_i < 50 %

149 singlet∆E (eV): 7.29Osc. strength : 5.41E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	105a	-0.4251	33.76
89a	-8.4851	105a	-0.4251	2.61
95a	-7.1562	113a	0.7480	2.14
95a	-7.1562	115a	0.9202	2.57
95a	-7.1562	116a	0.9795	1.03
95a	-7.1562	117a	1.0206	2.36
96a	-6.7903	113a	0.7480	2.24
96a	-6.7903	114a	0.8845	1.27
96a	-6.7903	115a	0.9202	8.9
96a	-6.7903	116a	0.9795	2.65

150 singlet∆E (eV): 7.30Osc. strength : 2.08E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	105a	-0.4251	2.17
90a	-8.2856	106a	-0.1527	6.15
91a	-8.2657	106a	-0.1527	5.53
94a	-7.3759	108a	0.2790	2.19
94a	-7.3759	110a	0.5954	1.79
95a	-7.1562	110a	0.5954	3.98
95a	-7.1562	111a	0.6892	4.67
95a	-7.1562	112a	0.7269	2.52
95a	-7.1562	113a	0.7480	3.48
95a	-7.1562	117a	1.0206	2.43

Warning: Σc²_i < 50 %

151 singlet∆E (eV): 7.30Osc. strength : 7.19E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	105a	-0.4251	18.44
90a	-8.2856	106a	-0.1527	7.61
91a	-8.2657	106a	-0.1527	3.05
94a	-7.3759	109a	0.3247	1.17
95a	-7.1562	111a	0.6892	1.24
96a	-6.7903	113a	0.7480	3.27
96a	-6.7903	115a	0.9202	9.32
96a	-6.7903	116a	0.9795	1.52
96a	-6.7903	117a	1.0206	1.02
97a	-6.7077	115a	0.9202	1.09

Warning: Σc²_i < 50 %

152 singlet∆E (eV): 7.31Osc. strength : 2.65E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	105a	-0.4251	16.45
94a	-7.3759	114a	0.8845	1.39
94a	-7.3759	115a	0.9202	4.54
95a	-7.1562	110a	0.5954	1.21
95a	-7.1562	113a	0.7480	4.22
95a	-7.1562	115a	0.9202	9.42
95a	-7.1562	116a	0.9795	6.94
95a	-7.1562	119a	1.2743	1.2
96a	-6.7903	115a	0.9202	3.14
98a	-6.6901	115a	0.9202	2.6

153 singlet∆E (eV): 7.31Osc. strength : 3.43E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	105a	-0.4251	7.05
89a	-8.4851	105a	-0.4251	1.72
91a	-8.2657	106a	-0.1527	2.18
94a	-7.3759	109a	0.3247	3.52
94a	-7.3759	111a	0.6892	1.75
94a	-7.3759	112a	0.7269	1.52
94a	-7.3759	115a	0.9202	2.45
94a	-7.3759	117a	1.0206	1.27
95a	-7.1562	110a	0.5954	5.99
95a	-7.1562	111a	0.6892	21.61

Warning: Σc²_i < 50 %

154 singlet∆E (eV): 7.32Osc. strength : 7.63E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	107a	0.0869	3.33
89a	-8.4851	106a	-0.1527	1.63
90a	-8.2856	106a	-0.1527	35.89
91a	-8.2657	106a	-0.1527	3
95a	-7.1562	111a	0.6892	1.58
95a	-7.1562	112a	0.7269	5.74
95a	-7.1562	115a	0.9202	2.19
97a	-6.7077	118a	1.2531	1.02
98a	-6.6901	116a	0.9795	1.29
98a	-6.6901	120a	1.3410	1.44

155 singlet∆E (eV): 7.32Osc. strength : 1.24E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	105a	-0.4251	1.7
89a	-8.4851	105a	-0.4251	2.13
90a	-8.2856	106a	-0.1527	8.84
91a	-8.2657	106a	-0.1527	19.57
92a	-8.2049	106a	-0.1527	1.4
95a	-7.1562	110a	0.5954	1.02
95a	-7.1562	112a	0.7269	3.47
95a	-7.1562	115a	0.9202	3.6
95a	-7.1562	116a	0.9795	1.69
96a	-6.7903	115a	0.9202	1.42

Warning: Σc²_i < 50 %

156 singlet∆E (eV): 7.33Osc. strength : 8.67E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	107a	0.0869	1.53
89a	-8.4851	105a	-0.4251	2.67
89a	-8.4851	106a	-0.1527	2.19
90a	-8.2856	106a	-0.1527	7.43
91a	-8.2657	106a	-0.1527	26.44
94a	-7.3759	111a	0.6892	1.1
94a	-7.3759	113a	0.7480	2.37
95a	-7.1562	111a	0.6892	1.81
95a	-7.1562	112a	0.7269	2.6
95a	-7.1562	113a	0.7480	3.62

157 singlet∆E (eV): 7.35Osc. strength : 3.17E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	105a	-0.4251	2.38
91a	-8.2657	106a	-0.1527	1.82
94a	-7.3759	110a	0.5954	1.76
94a	-7.3759	111a	0.6892	4.24
95a	-7.1562	111a	0.6892	1.57
95a	-7.1562	113a	0.7480	1.51
95a	-7.1562	114a	0.8845	5.64
95a	-7.1562	116a	0.9795	1.76
95a	-7.1562	117a	1.0206	14.51
96a	-6.7903	115a	0.9202	5.74

Warning: Σc²_i < 50 %

158 singlet∆E (eV): 7.36Osc. strength : 9.43E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	105a	-0.4251	1.71
93a	-7.5082	107a	0.0869	5.41
93a	-7.5082	108a	0.2790	1.04
93a	-7.5082	110a	0.5954	4.57
93a	-7.5082	111a	0.6892	3.95
93a	-7.5082	114a	0.8845	1.21
94a	-7.3759	110a	0.5954	17.65
94a	-7.3759	113a	0.7480	2.37
95a	-7.1562	112a	0.7269	3.85
95a	-7.1562	113a	0.7480	3.8

Warning: Σc²_i < 50 %

159 singlet∆E (eV): 7.37Osc. strength : 1.55E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.5082	107a	0.0869	10.34
93a	-7.5082	108a	0.2790	5.04
93a	-7.5082	110a	0.5954	17.21
93a	-7.5082	111a	0.6892	7.14
93a	-7.5082	113a	0.7480	2.55
93a	-7.5082	114a	0.8845	6.62
93a	-7.5082	120a	1.3410	1.1
94a	-7.3759	111a	0.6892	8.25
95a	-7.1562	113a	0.7480	3.51
95a	-7.1562	114a	0.8845	3.85

160 singlet∆E (eV): 7.38Osc. strength : 1.06E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	105a	-0.4251	1.48
91a	-8.2657	106a	-0.1527	2.36
93a	-7.5082	107a	0.0869	2.13
93a	-7.5082	110a	0.5954	1.9
93a	-7.5082	111a	0.6892	2.5
94a	-7.3759	110a	0.5954	3.01
94a	-7.3759	111a	0.6892	8.26
94a	-7.3759	113a	0.7480	2.19
94a	-7.3759	116a	0.9795	1.19
95a	-7.1562	115a	0.9202	1.28

Warning: Σc²_i < 50 %

161 singlet∆E (eV): 7.39Osc. strength : 1.49E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-8.2657	106a	-0.1527	3.1
93a	-7.5082	110a	0.5954	1.1
93a	-7.5082	114a	0.8845	1.11
94a	-7.3759	110a	0.5954	8.92
94a	-7.3759	111a	0.6892	5.64
95a	-7.1562	112a	0.7269	3.53
95a	-7.1562	114a	0.8845	2.57
95a	-7.1562	117a	1.0206	2.71
96a	-6.7903	116a	0.9795	1.07
96a	-6.7903	118a	1.2531	7.23

Warning: Σc²_i < 50 %

162 singlet∆E (eV): 7.40Osc. strength : 9.43E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-7.3759	114a	0.8845	2.26
94a	-7.3759	116a	0.9795	1.86
95a	-7.1562	114a	0.8845	1.08
95a	-7.1562	115a	0.9202	2.58
95a	-7.1562	116a	0.9795	2.03
96a	-6.7903	114a	0.8845	1.18
96a	-6.7903	117a	1.0206	1.88
96a	-6.7903	119a	1.2743	2.39
97a	-6.7077	114a	0.8845	1.25
97a	-6.7077	118a	1.2531	3.02

Warning: Σc²_i < 50 %

163 singlet∆E (eV): 7.41Osc. strength : 1.80E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-7.3759	110a	0.5954	6.49
94a	-7.3759	111a	0.6892	3.32
94a	-7.3759	112a	0.7269	2.06
94a	-7.3759	114a	0.8845	6.07
94a	-7.3759	116a	0.9795	5.53
95a	-7.1562	112a	0.7269	3.9
95a	-7.1562	114a	0.8845	4.49
95a	-7.1562	115a	0.9202	4.13
95a	-7.1562	118a	1.2531	1.39
96a	-6.7903	115a	0.9202	1.56

Warning: Σc²_i < 50 %

164 singlet∆E (eV): 7.43Osc. strength : 4.17E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	106a	-0.1527	2.05
89a	-8.4851	106a	-0.1527	1.12
90a	-8.2856	107a	0.0869	1.43
93a	-7.5082	107a	0.0869	1.45
93a	-7.5082	108a	0.2790	4.96
93a	-7.5082	109a	0.3247	3.57
93a	-7.5082	110a	0.5954	5.07
93a	-7.5082	112a	0.7269	3.99
93a	-7.5082	113a	0.7480	1.77
93a	-7.5082	114a	0.8845	5.45

Warning: Σc²_i < 50 %

165 singlet∆E (eV): 7.43Osc. strength : 2.67E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.5082	107a	0.0869	1.77
93a	-7.5082	108a	0.2790	10.67
93a	-7.5082	109a	0.3247	9.01
93a	-7.5082	110a	0.5954	5.43
93a	-7.5082	112a	0.7269	6.39
93a	-7.5082	114a	0.8845	9.41
93a	-7.5082	115a	0.9202	3.18
93a	-7.5082	118a	1.2531	1.43
93a	-7.5082	119a	1.2743	2.08
94a	-7.3759	113a	0.7480	9.96

166 singlet∆E (eV): 7.43Osc. strength : 8.20E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-8.4851	106a	-0.1527	1.26
94a	-7.3759	110a	0.5954	2.81
94a	-7.3759	111a	0.6892	1.61
94a	-7.3759	113a	0.7480	2.08
96a	-6.7903	118a	1.2531	2.72
96a	-6.7903	119a	1.2743	3.5
96a	-6.7903	120a	1.3410	19.15
97a	-6.7077	119a	1.2743	2.81
98a	-6.6901	116a	0.9795	1.36
98a	-6.6901	119a	1.2743	23.61

167 singlet∆E (eV): 7.44Osc. strength : 2.08E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	106a	-0.1527	1.64
93a	-7.5082	110a	0.5954	3.23
93a	-7.5082	111a	0.6892	2.32
94a	-7.3759	110a	0.5954	12.86
94a	-7.3759	111a	0.6892	7.98
94a	-7.3759	112a	0.7269	9.51
94a	-7.3759	113a	0.7480	1.43
95a	-7.1562	111a	0.6892	1.29
95a	-7.1562	113a	0.7480	1.99
95a	-7.1562	115a	0.9202	1.5

Warning: Σc²_i < 50 %

168 singlet∆E (eV): 7.45Osc. strength : 2.27E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	106a	-0.1527	24.04
89a	-8.4851	106a	-0.1527	14.21
89a	-8.4851	107a	0.0869	4.02
90a	-8.2856	107a	0.0869	15.02
91a	-8.2657	107a	0.0869	3.12
93a	-7.5082	108a	0.2790	1.19
94a	-7.3759	108a	0.2790	1.03
94a	-7.3759	111a	0.6892	4.13
94a	-7.3759	112a	0.7269	1.45
94a	-7.3759	113a	0.7480	1.65

169 singlet∆E (eV): 7.45Osc. strength : 8.96E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-6.7903	119a	1.2743	3.51
97a	-6.7077	110a	0.5954	1.2
97a	-6.7077	115a	0.9202	10.54
97a	-6.7077	116a	0.9795	1.41
97a	-6.7077	117a	1.0206	1.06
97a	-6.7077	118a	1.2531	4.06
97a	-6.7077	119a	1.2743	40.13
97a	-6.7077	122a	1.6504	2.13
98a	-6.6901	115a	0.9202	1.19
98a	-6.6901	118a	1.2531	1.73

170 singlet∆E (eV): 7.47Osc. strength : 4.05E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-6.7903	116a	0.9795	3.82
96a	-6.7903	118a	1.2531	2.85
96a	-6.7903	119a	1.2743	4.33
96a	-6.7903	120a	1.3410	20.9
96a	-6.7903	121a	1.5096	1.49
97a	-6.7077	118a	1.2531	2.67
97a	-6.7077	119a	1.2743	12.32
98a	-6.6901	115a	0.9202	1.77
98a	-6.6901	116a	0.9795	3.46
98a	-6.6901	118a	1.2531	1.99

171 singlet∆E (eV): 7.47Osc. strength : 4.70E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-8.4851	106a	-0.1527	1.91
93a	-7.5082	114a	0.8845	1.08
94a	-7.3759	112a	0.7269	3.92
94a	-7.3759	113a	0.7480	2.38
94a	-7.3759	114a	0.8845	2.95
95a	-7.1562	113a	0.7480	3.22
95a	-7.1562	116a	0.9795	1.76
95a	-7.1562	117a	1.0206	7.19
96a	-6.7903	116a	0.9795	1.13
96a	-6.7903	118a	1.2531	7.21

Warning: Σc²_i < 50 %

172 singlet∆E (eV): 7.50Osc. strength : 5.96E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-7.3759	112a	0.7269	1.59
95a	-7.1562	114a	0.8845	1.78
95a	-7.1562	115a	0.9202	1.09
95a	-7.1562	116a	0.9795	1.25
95a	-7.1562	117a	1.0206	2.25
96a	-6.7903	118a	1.2531	1.73
96a	-6.7903	119a	1.2743	1.63
99a	-6.5468	122a	1.6504	1.72
100a	-6.1240	125a	2.0668	24.48
100a	-6.1240	126a	2.0948	33.27

173 singlet∆E (eV): 7.50Osc. strength : 6.62E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-8.4851	106a	-0.1527	1.21
93a	-7.5082	108a	0.2790	2.74
93a	-7.5082	109a	0.3247	1.58
93a	-7.5082	112a	0.7269	3.06
93a	-7.5082	114a	0.8845	1.39
93a	-7.5082	115a	0.9202	1.85
94a	-7.3759	110a	0.5954	4.39
94a	-7.3759	112a	0.7269	12.71
94a	-7.3759	113a	0.7480	7.95
94a	-7.3759	114a	0.8845	2.24

Warning: Σc²_i < 50 %

174 singlet∆E (eV): 7.51Osc. strength : 4.64E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.5082	109a	0.3247	1.41
93a	-7.5082	114a	0.8845	3.77
93a	-7.5082	115a	0.9202	2.02
94a	-7.3759	111a	0.6892	2.97
94a	-7.3759	112a	0.7269	26.14
94a	-7.3759	113a	0.7480	1.6
94a	-7.3759	114a	0.8845	2.22
95a	-7.1562	112a	0.7269	3.39
95a	-7.1562	114a	0.8845	6.32
95a	-7.1562	115a	0.9202	2.42

175 singlet∆E (eV): 7.52Osc. strength : 8.60E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.5082	108a	0.2790	7.49
93a	-7.5082	109a	0.3247	1.81
93a	-7.5082	112a	0.7269	21.79
93a	-7.5082	114a	0.8845	2.34
93a	-7.5082	115a	0.9202	5.02
94a	-7.3759	112a	0.7269	1.68
94a	-7.3759	113a	0.7480	9.08
94a	-7.3759	114a	0.8845	8.63
94a	-7.3759	116a	0.9795	1.25
95a	-7.1562	114a	0.8845	1.06

176 singlet∆E (eV): 7.53Osc. strength : 6.97E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.5082	108a	0.2790	2.69
93a	-7.5082	111a	0.6892	2.33
93a	-7.5082	112a	0.7269	11.62
93a	-7.5082	114a	0.8845	4.33
93a	-7.5082	115a	0.9202	2.27
94a	-7.3759	110a	0.5954	5.62
94a	-7.3759	111a	0.6892	8.76
94a	-7.3759	112a	0.7269	2.41
94a	-7.3759	113a	0.7480	7.72
94a	-7.3759	114a	0.8845	2.07

Warning: Σc²_i < 50 %

177 singlet∆E (eV): 7.55Osc. strength : 8.36E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	106a	-0.1527	6.62
88a	-8.5513	107a	0.0869	1.36
89a	-8.4851	106a	-0.1527	15.33
89a	-8.4851	109a	0.3247	2.14
90a	-8.2856	106a	-0.1527	1.86
90a	-8.2856	109a	0.3247	2.72
91a	-8.2657	106a	-0.1527	1.35
91a	-8.2657	109a	0.3247	2.3
94a	-7.3759	117a	1.0206	1.86
96a	-6.7903	119a	1.2743	1.74

Warning: Σc²_i < 50 %

178 singlet∆E (eV): 7.55Osc. strength : 1.07E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	106a	-0.1527	5.45
89a	-8.4851	106a	-0.1527	13.43
89a	-8.4851	109a	0.3247	1.85
90a	-8.2856	106a	-0.1527	1.07
90a	-8.2856	109a	0.3247	2.36
91a	-8.2657	109a	0.3247	2.02
94a	-7.3759	117a	1.0206	1.15
95a	-7.1562	117a	1.0206	2.04
96a	-6.7903	119a	1.2743	2.94
97a	-6.7077	117a	1.0206	2

Warning: Σc²_i < 50 %

179 singlet∆E (eV): 7.56Osc. strength : 2.96E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.5513	106a	-0.1527	3.04
89a	-8.4851	106a	-0.1527	6.33
93a	-7.5082	112a	0.7269	1.58
94a	-7.3759	114a	0.8845	1.54
94a	-7.3759	117a	1.0206	2.76
95a	-7.1562	115a	0.9202	4.01
95a	-7.1562	117a	1.0206	13.48
95a	-7.1562	119a	1.2743	1.08
96a	-6.7903	119a	1.2743	1.01
96a	-6.7903	120a	1.3410	1.45

Warning: Σc²_i < 50 %

180 singlet∆E (eV): 7.57Osc. strength : 4.50E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-8.2049	107a	0.0869	1.35
94a	-7.3759	117a	1.0206	2.25
95a	-7.1562	117a	1.0206	1.78
96a	-6.7903	120a	1.3410	1.71
97a	-6.7077	120a	1.3410	4.17
98a	-6.6901	118a	1.2531	1.02
99a	-6.5468	122a	1.6504	2.56
100a	-6.1240	125a	2.0668	14.56
100a	-6.1240	126a	2.0948	15.04
100a	-6.1240	127a	2.1534	21.39

181 singlet∆E (eV): 7.58Osc. strength : 1.32E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-7.3759	110a	0.5954	1.27
94a	-7.3759	111a	0.6892	2.7
94a	-7.3759	112a	0.7269	2.08
94a	-7.3759	115a	0.9202	1.14
94a	-7.3759	117a	1.0206	3.7
95a	-7.1562	114a	0.8845	1.82
95a	-7.1562	115a	0.9202	6.04
95a	-7.1562	119a	1.2743	1.63
96a	-6.7903	119a	1.2743	1.52
96a	-6.7903	120a	1.3410	2.27

Warning: Σc²_i < 50 %

182 singlet∆E (eV): 7.59Osc. strength : 9.16E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-11.2809	101a	-1.6659	8.27
83a	-11.0711	101a	-1.6659	6.83
85a	-10.7505	101a	-1.6659	36.43
87a	-10.4268	101a	-1.6659	32.43
96a	-6.7903	121a	1.5096	1.39
100a	-6.1240	125a	2.0668	1.08
100a	-6.1240	127a	2.1534	1.55

183 singlet∆E (eV): 7.60Osc. strength : 1.35E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-10.7505	101a	-1.6659	2.98
87a	-10.4268	101a	-1.6659	2.36
89a	-8.4851	106a	-0.1527	1.15
94a	-7.3759	111a	0.6892	3.81
94a	-7.3759	113a	0.7480	2.36
94a	-7.3759	114a	0.8845	2.02
94a	-7.3759	115a	0.9202	4.79
94a	-7.3759	117a	1.0206	12.72
95a	-7.1562	115a	0.9202	2.34
95a	-7.1562	116a	0.9795	1.41

Warning: Σc²_i < 50 %

184 singlet∆E (eV): 7.62Osc. strength : 4.39E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-8.2049	107a	0.0869	1.13
96a	-6.7903	121a	1.5096	1.01
97a	-6.7077	116a	0.9795	1.11
97a	-6.7077	117a	1.0206	6.59
97a	-6.7077	118a	1.2531	4.88
97a	-6.7077	120a	1.3410	5.1
97a	-6.7077	121a	1.5096	15.79
97a	-6.7077	122a	1.6504	13.31
97a	-6.7077	123a	1.7922	4.14
97a	-6.7077	125a	2.0668	1.54

185 singlet∆E (eV): 7.62Osc. strength : 2.30E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-8.4851	106a	-0.1527	1.09
92a	-8.2049	107a	0.0869	2.13
94a	-7.3759	113a	0.7480	3.05
94a	-7.3759	114a	0.8845	1.06
94a	-7.3759	117a	1.0206	1.4
96a	-6.7903	118a	1.2531	2.27
96a	-6.7903	119a	1.2743	3.37
96a	-6.7903	120a	1.3410	1.81
96a	-6.7903	121a	1.5096	19.12
97a	-6.7077	121a	1.5096	6.32

Warning: Σc²_i < 50 %

186 singlet∆E (eV): 7.65Osc. strength : 2.75E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-8.2049	106a	-0.1527	1.85
92a	-8.2049	107a	0.0869	67.66
92a	-8.2049	108a	0.2790	1.65
92a	-8.2049	110a	0.5954	1.21
96a	-6.7903	121a	1.5096	2.96
97a	-6.7077	121a	1.5096	1.53
99a	-6.5468	123a	1.7922	3.19
100a	-6.1240	127a	2.1534	2.16

187 singlet∆E (eV): 7.66Osc. strength : 1.93E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-8.2049	107a	0.0869	7.25
94a	-7.3759	117a	1.0206	2.61
96a	-6.7903	119a	1.2743	1.72
96a	-6.7903	120a	1.3410	1.72
96a	-6.7903	122a	1.6504	1.92
98a	-6.6901	121a	1.5096	7.95
98a	-6.6901	122a	1.6504	3.6
98a	-6.6901	124a	1.8640	1.3
99a	-6.5468	121a	1.5096	2.13
99a	-6.5468	123a	1.7922	10.36

Warning: Σc²_i < 50 %

188 singlet∆E (eV): 7.66Osc. strength : 8.85E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-8.2049	107a	0.0869	1.83
94a	-7.3759	114a	0.8845	1.84
94a	-7.3759	115a	0.9202	1.11
96a	-6.7903	117a	1.0206	1.72
96a	-6.7903	118a	1.2531	2.72
96a	-6.7903	121a	1.5096	13.92
96a	-6.7903	122a	1.6504	2.64
96a	-6.7903	124a	1.8640	1.31
97a	-6.7077	120a	1.3410	1.08
97a	-6.7077	121a	1.5096	3.36

Warning: Σc²_i < 50 %

189 singlet∆E (eV): 7.68Osc. strength : 2.60E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-7.3759	111a	0.6892	1.09
94a	-7.3759	112a	0.7269	1.89
94a	-7.3759	114a	0.8845	8.95
94a	-7.3759	115a	0.9202	1.54
94a	-7.3759	117a	1.0206	11.46
95a	-7.1562	120a	1.3410	1.46
96a	-6.7903	119a	1.2743	1.36
98a	-6.6901	121a	1.5096	2.54
99a	-6.5468	121a	1.5096	1.01
99a	-6.5468	123a	1.7922	9.3

Warning: Σc²_i < 50 %

190 singlet∆E (eV): 7.69Osc. strength : 2.59E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.5082	114a	0.8845	1.44
94a	-7.3759	112a	0.7269	5.19
94a	-7.3759	114a	0.8845	14.46
94a	-7.3759	115a	0.9202	6.45
94a	-7.3759	116a	0.9795	1.58
94a	-7.3759	117a	1.0206	12.58
95a	-7.1562	115a	0.9202	1.14
95a	-7.1562	118a	1.2531	1.24
96a	-6.7903	121a	1.5096	2.61
96a	-6.7903	122a	1.6504	1.09

Warning: Σc²_i < 50 %

191 singlet∆E (eV): 7.69Osc. strength : 1.19E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.5082	113a	0.7480	1.24
95a	-7.1562	117a	1.0206	2.09
96a	-6.7903	121a	1.5096	4.44
96a	-6.7903	122a	1.6504	1.61
98a	-6.6901	121a	1.5096	1.15
98a	-6.6901	122a	1.6504	4.18
98a	-6.6901	124a	1.8640	1.43
99a	-6.5468	122a	1.6504	2.45
99a	-6.5468	123a	1.7922	19.63
100a	-6.1240	125a	2.0668	1.21

Warning: Σc²_i < 50 %

192 singlet∆E (eV): 7.72Osc. strength : 3.80E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.2856	107a	0.0869	11.89
91a	-8.2657	106a	-0.1527	1.55
91a	-8.2657	107a	0.0869	64.27
91a	-8.2657	110a	0.5954	1.7
92a	-8.2049	110a	0.5954	1.01
98a	-6.6901	124a	1.8640	1.02

193 singlet∆E (eV): 7.72Osc. strength : 1.35E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-8.2657	107a	0.0869	2.23
93a	-7.5082	110a	0.5954	2.39
93a	-7.5082	113a	0.7480	9.53
93a	-7.5082	114a	0.8845	1.05
93a	-7.5082	117a	1.0206	1.42
93a	-7.5082	121a	1.5096	2.12
94a	-7.3759	111a	0.6892	1.8
95a	-7.1562	118a	1.2531	2.91
96a	-6.7903	122a	1.6504	6.47
97a	-6.7077	118a	1.2531	1.81

Warning: Σc²_i < 50 %

194 singlet∆E (eV): 7.73Osc. strength : 4.84E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.5082	108a	0.2790	2.03
93a	-7.5082	109a	0.3247	1.57
93a	-7.5082	110a	0.5954	5.84
93a	-7.5082	113a	0.7480	35.02
93a	-7.5082	114a	0.8845	3.51
93a	-7.5082	117a	1.0206	2.99
93a	-7.5082	118a	1.2531	1.3
93a	-7.5082	119a	1.2743	2.05
93a	-7.5082	121a	1.5096	7.34
94a	-7.3759	113a	0.7480	2.07

195 singlet∆E (eV): 7.74Osc. strength : 1.29E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-8.2657	107a	0.0869	1.33
93a	-7.5082	110a	0.5954	6.34
93a	-7.5082	111a	0.6892	19.79
93a	-7.5082	114a	0.8845	2.4
93a	-7.5082	115a	0.9202	1.17
93a	-7.5082	116a	0.9795	2.17
94a	-7.3759	111a	0.6892	5.5
94a	-7.3759	114a	0.8845	1.06
94a	-7.3759	115a	0.9202	1.45
94a	-7.3759	116a	0.9795	2.58

Warning: Σc²_i < 50 %

196 singlet∆E (eV): 7.75Osc. strength : 6.10E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-8.2049	107a	0.0869	1.04
93a	-7.5082	110a	0.5954	5.09
93a	-7.5082	111a	0.6892	20.97
93a	-7.5082	114a	0.8845	2.88
93a	-7.5082	116a	0.9795	1.33
97a	-6.7077	116a	0.9795	2.31
97a	-6.7077	120a	1.3410	6.62
97a	-6.7077	123a	1.7922	11.25
97a	-6.7077	124a	1.8640	16.35
97a	-6.7077	130a	2.3568	2.43

197 singlet∆E (eV): 7.75Osc. strength : 2.83E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-8.2049	108a	0.2790	1.03
92a	-8.2049	109a	0.3247	1.43
93a	-7.5082	110a	0.5954	3.27
93a	-7.5082	111a	0.6892	18.98
93a	-7.5082	114a	0.8845	2.27
94a	-7.3759	116a	0.9795	2.73
95a	-7.1562	116a	0.9795	9.02
95a	-7.1562	118a	1.2531	4.55
95a	-7.1562	119a	1.2743	1.15
97a	-6.7077	120a	1.3410	1.63

Warning: Σc²_i < 50 %

198 singlet∆E (eV): 7.76Osc. strength : 4.77E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-8.2049	106a	-0.1527	4.12
92a	-8.2049	108a	0.2790	11.58
92a	-8.2049	109a	0.3247	10.36
93a	-7.5082	111a	0.6892	1.23
94a	-7.3759	115a	0.9202	1.01
94a	-7.3759	117a	1.0206	1.38
95a	-7.1562	118a	1.2531	1.01
96a	-6.7903	121a	1.5096	1.59
97a	-6.7077	118a	1.2531	4.26
97a	-6.7077	120a	1.3410	2.68

Warning: Σc²_i < 50 %

199 singlet∆E (eV): 7.77Osc. strength : 2.75E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-8.2657	106a	-0.1527	2.91
92a	-8.2049	106a	-0.1527	4.26
92a	-8.2049	108a	0.2790	24.77
92a	-8.2049	109a	0.3247	16.62
96a	-6.7903	121a	1.5096	1.84
97a	-6.7077	118a	1.2531	1.26
97a	-6.7077	121a	1.5096	2.4
97a	-6.7077	123a	1.7922	1.28
98a	-6.6901	121a	1.5096	9.62
98a	-6.6901	122a	1.6504	11.64

200 singlet∆E (eV): 7.78Osc. strength : 1.43E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.2856	107a	0.0869	2.49
91a	-8.2657	108a	0.2790	2.48
93a	-7.5082	113a	0.7480	1.39
94a	-7.3759	111a	0.6892	1.56
94a	-7.3759	114a	0.8845	1.85
94a	-7.3759	115a	0.9202	9.62
94a	-7.3759	116a	0.9795	7.54
95a	-7.1562	111a	0.6892	1.68
95a	-7.1562	114a	0.8845	1.84
95a	-7.1562	116a	0.9795	3.1

Warning: Σc²_i < 50 %

Final results


Total Energy	-1965.26029399	Eh
Final Single Point Energy	-1965.17696632
CPCM Dielectric	-0.06385807	Eh
Nuclear Repulsion	2667.18174321	Eh

Report data

This HTML file

Title:	/Principal_dataset/3l 3l-f_dmso__TDDFT
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328642
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C14H12N6O4S2
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