/Principal_dataset/3b 3b-f_dmso_

JOB |

Atomic coordinates [Å]

39
/Principal_dataset/3b 3b-f_dmso__TDDFT
S	4.215055	-4.071363	-2.108057
S	-5.769560	-1.509504	-1.326190
H	1.163408	3.891195	2.496575
N	1.138880	-0.234558	-1.878754
N	-1.966369	-3.185330	1.319482
O	0.885574	-3.602396	1.456405
O	-1.407957	0.704625	-1.357389
C	-0.136234	-1.040400	0.698926
C	1.887610	2.068798	1.616661
C	1.554389	0.810988	1.130509
C	0.905445	2.907341	2.120293
C	0.235835	0.371058	1.132870
C	-0.412677	2.469722	2.143133
C	-0.741125	1.214964	1.656186
C	-1.519294	-1.160925	0.103104
C	-2.024423	-0.232682	-0.839875
C	-2.337855	-2.208424	0.490066
N	-3.360081	-0.397689	-1.213022
N	-3.625819	-2.274383	0.026065
C	-4.186038	-1.379288	-0.816578
N	2.487571	-2.087053	-1.834796
C	2.977539	-3.248162	-1.349436
C	1.484270	-1.353901	-1.251978
N	2.382058	-3.680050	-0.224673
C	0.928380	-1.788180	-0.061065
C	1.350769	-3.036662	0.459510
H	2.899324	-1.749900	-2.696104
H	-4.210007	-3.048512	0.314824
H	1.535108	-0.025295	-2.781923
H	0.269905	0.244052	-1.617845
H	-0.975275	-3.347891	1.501128
H	-2.600975	-3.947619	1.504545
H	2.698083	-4.560331	0.161131
H	-3.727175	0.279045	-1.869362
H	-0.188247	-1.578029	1.651583
H	2.923343	2.390889	1.599451
H	2.338219	0.165317	0.752577
H	-1.191629	3.110630	2.542306
H	-1.775053	0.887871	1.682077

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	C22	1.668716
S2	C20	1.668593
H3	C11	1.084482
N4	C23	1.328560
N4	H29	1.008217
N4	H30	1.025797
N5	C17	1.334271
N5	H31	1.020632
N5	H32	1.008988
O6	C26	1.237037
O7	C16	1.235474
C8	C12	1.522812
C8	C15	1.510756
C8	H35	1.095128
C8	C25	1.506706
C9	C10	1.389052
C9	H36	1.084796
C9	C11	1.386163
C10	C12	1.390010
C10	H37	1.083565
C11	C13	1.389056
C12	C14	1.393014
C13	C14	1.385429
C13	H38	1.084836
C14	H39	1.084743
C15	C16	1.416333
C15	C17	1.384571
C16	N18	1.396585
C17	N19	1.370583
N18	H34	1.011686
N18	C20	1.342725
N19	C20	1.350958
N19	H28	1.011896
N21	C23	1.372517
N21	C22	1.350488
N21	H27	1.012455
C22	N24	1.343956
C23	C25	1.384155
N24	C26	1.394852
N24	H33	1.011737
C25	C26	1.417081

Solvation input


CPCM Dielectric	-0.05887746Eh
Parameters:
Epsilon	46.8260
Refrac	1.4170
Epsilon function type	CPCM
Radii (Å):
S	2.4900
H	1.2000
N	1.8900
O	2.2940
C	1.8500

Total SCF energy

	Value	Units
Total Energy	-1854.22861514	Eh
Nuclear Repulsion	2507.40953619	Eh
Electronic Energy	-4361.63815133	Eh
One Electron Energy	-7524.59570225	Eh
Two Electron Energy	3162.95755093	Eh
Potential Energy	-3701.65039781	Eh
Kinetic Energy	1847.42178268	Eh
Virial Ratio	2.00368450

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.76490	-2.88210	-0.11719
y	9.57012	-9.44944	0.12068
z	7.44177	-7.05609	0.38568
μ [Debye]			1.06950

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root	Spin	Total energy (au)	∆E (eV)	∆E (cm-1)	nm	osc. strength	Transition dipole moment
Root	Spin	Total energy (au)	∆E (eV)	∆E (cm-1)	nm	osc. strength	x	y	z	Total
GS	Singlet	-68.142612	0.00	0	0.0000
1	singlet	-67.990660	4.13	33350	299.857	3.12E-03	1.75E-01	-1.20E-02	-5.04E-03	1.75E-01
2	singlet	-67.990491	4.14	33387	299.525	1.37E-03	-1.07E-01	4.31E-02	8.94E-03	1.16E-01
3	singlet	-67.988612	4.19	33799	295.871	4.35E-01	2.00	-4.07E-01	-2.26E-01	2.06
4	singlet	-67.977415	4.50	36256	275.816	3.82E-02	-1.62E-01	-4.02E-01	-3.98E-01	5.89E-01
5	singlet	-67.974763	4.57	36838	271.458	4.81E-02	-9.96E-02	-4.07E-01	-5.04E-01	6.55E-01
6	singlet	-67.965448	4.82	38883	257.186	2.37E-01	5.17E-01	9.02E-01	9.62E-01	1.41
7	singlet	-67.965069	4.83	38966	256.637	1.03E-01	-1.82E-01	7.76E-01	-4.92E-01	9.37E-01
8	singlet	-67.961481	4.93	39753	251.553	1.95E-01	1.19	1.66E-02	-4.29E-01	1.27
9	singlet	-67.959547	4.98	40178	248.895	6.67E-02	5.22E-01	-5.02E-01	1.47E-01	7.39E-01
10	singlet	-67.958237	5.02	40465	247.127	9.34E-02	-8.15E-01	3.07E-01	1.32E-02	8.71E-01
11	singlet	-67.955770	5.08	41007	243.864	1.52E-02	2.88E-01	1.94E-01	-3.76E-02	3.49E-01
12	singlet	-67.954915	5.11	41195	242.753	2.03E-02	-3.34E-01	2.25E-01	1.29E-02	4.03E-01
13	singlet	-67.954382	5.12	41312	242.065	2.64E-03	4.94E-02	1.25E-01	5.29E-02	1.45E-01
14	singlet	-67.953386	5.15	41530	240.792	1.91E-03	-6.82E-02	-9.30E-02	-4.33E-02	1.23E-01
15	singlet	-67.951281	5.21	41992	238.143	2.78E-03	4.71E-02	-4.43E-02	1.32E-01	1.47E-01
16	singlet	-67.950954	5.22	42064	237.736	3.00E-03	1.40E-01	-6.16E-02	-3.51E-03	1.53E-01
17	singlet	-67.948702	5.28	42558	234.974	1.73E-02	3.36E-01	-1.08E-01	9.75E-02	3.66E-01
18	singlet	-67.947748	5.30	42767	233.825	2.21E-02	-3.07E-01	2.67E-01	6.74E-02	4.13E-01
19	singlet	-67.947277	5.32	42871	233.261	1.76E-01	1.14	-2.27E-01	4.83E-02	1.16
20	singlet	-67.947103	5.32	42909	233.053	1.21E-01	-7.33E-01	5.45E-01	3.08E-01	9.64E-01
21	singlet	-67.944687	5.39	43439	230.208	2.84E-02	4.43E-01	-1.28E-01	-4.65E-02	4.64E-01
22	singlet	-67.943182	5.43	43770	228.472	2.71E-03	4.32E-02	9.32E-02	-9.94E-02	1.43E-01
23	singlet	-67.941689	5.47	44097	226.773	1.02E-01	3.61E-01	4.31E-01	6.67E-01	8.72E-01
24	singlet	-67.940699	5.49	44315	225.662	1.28E-02	-2.19E-01	1.65E-01	1.41E-01	3.09E-01
25	singlet	-67.938650	5.55	44764	223.394	9.02E-03	-1.09E-01	2.29E-01	4.16E-02	2.57E-01
26	singlet	-67.937603	5.58	44994	222.253	2.45E-02	4.02E-01	-1.32E-01	9.15E-03	4.23E-01
27	singlet	-67.937079	5.59	45109	221.687	5.92E-03	-8.99E-02	4.73E-02	1.81E-01	2.07E-01
28	singlet	-67.936743	5.60	45183	221.325	1.33E-01	9.84E-02	7.63E-01	-6.18E-01	9.87E-01
29	singlet	-67.935774	5.63	45395	220.289	2.53E-04	-3.49E-04	4.20E-02	8.26E-03	4.28E-02
30	singlet	-67.934882	5.65	45591	219.343	7.84E-03	-1.06E-01	-1.35E-01	-1.63E-01	2.38E-01
31	singlet	-67.934644	5.66	45644	219.091	7.20E-03	4.81E-02	6.61E-03	2.22E-01	2.27E-01
32	singlet	-67.934056	5.68	45773	218.474	5.25E-04	-3.42E-02	-3.07E-02	-4.07E-02	6.14E-02
33	singlet	-67.933484	5.69	45898	217.876	2.27E-02	-3.60E-01	1.00E-01	1.50E-01	4.03E-01
34	singlet	-67.932949	5.71	46015	217.321	1.45E-02	-1.06E-01	-3.02E-01	-4.10E-02	3.23E-01
35	singlet	-67.931930	5.73	46239	216.269	4.63E-03	2.61E-02	-1.38E-01	-1.14E-01	1.81E-01
36	singlet	-67.931501	5.74	46333	215.830	9.91E-03	8.55E-02	9.60E-02	2.32E-01	2.65E-01
37	singlet	-67.930727	5.77	46503	215.041	4.34E-03	-1.06E-01	1.25E-01	-6.08E-02	1.75E-01
38	singlet	-67.929713	5.79	46726	214.017	1.56E-02	3.10E-01	-1.08E-01	4.75E-02	3.32E-01
39	singlet	-67.928854	5.82	46914	213.157	4.93E-03	1.25E-01	-1.26E-01	5.27E-02	1.86E-01
40	singlet	-67.928659	5.82	46957	212.963	1.46E-02	3.02E-01	-8.89E-02	5.39E-02	3.20E-01
41	singlet	-67.926225	5.89	47491	210.567	3.85E-02	2.00E-01	4.52E-01	-1.49E-01	5.17E-01
42	singlet	-67.925766	5.90	47592	210.122	8.38E-03	-1.39E-02	-2.15E-01	-1.05E-01	2.40E-01
43	singlet	-67.924538	5.93	47862	208.938	6.92E-03	-1.03E-01	1.91E-01	1.27E-02	2.18E-01
44	singlet	-67.923155	5.97	48165	207.621	8.23E-02	3.12E-01	4.77E-01	-4.86E-01	7.50E-01
45	singlet	-67.922951	5.98	48210	207.429	6.72E-03	-6.88E-02	-1.63E-01	1.20E-01	2.14E-01
46	singlet	-67.922285	6.00	48356	206.802	3.35E-02	-1.01E-01	-3.82E-01	2.69E-01	4.78E-01
47	singlet	-67.921855	6.01	48450	206.399	2.49E-02	-8.25E-02	-3.40E-01	2.16E-01	4.11E-01
48	singlet	-67.921464	6.02	48536	206.034	2.04E-02	-2.12E-01	-2.13E-01	2.18E-01	3.72E-01
49	singlet	-67.920975	6.03	48644	205.579	8.39E-03	7.86E-03	2.45E-02	-2.36E-01	2.38E-01
50	singlet	-67.920702	6.04	48703	205.326	8.41E-03	-5.81E-02	-1.58E-01	-1.68E-01	2.38E-01
51	singlet	-67.919729	6.06	48917	204.430	4.35E-03	5.59E-02	6.64E-02	1.47E-01	1.71E-01
52	singlet	-67.919570	6.07	48952	204.284	7.15E-03	-9.35E-02	1.65E-01	-1.08E-01	2.19E-01
53	singlet	-67.919074	6.08	49061	203.831	1.82E-02	2.83E-02	-2.03E-03	3.48E-01	3.50E-01
54	singlet	-67.918543	6.10	49177	203.348	1.13E-02	7.86E-02	2.12E-01	1.57E-01	2.76E-01
55	singlet	-67.917164	6.13	49480	202.105	1.12E-02	-7.59E-02	-1.41E-01	2.21E-01	2.73E-01
56	singlet	-67.916839	6.14	49551	201.813	6.46E-03	6.76E-03	1.51E-01	1.40E-01	2.07E-01
57	singlet	-67.916042	6.17	49726	201.103	1.76E-02	2.01E-01	1.39E-01	2.37E-01	3.41E-01
58	singlet	-67.915766	6.17	49787	200.859	1.21E-02	-4.44E-02	2.74E-01	5.06E-02	2.83E-01
59	singlet	-67.915221	6.19	49906	200.377	1.38E-02	-9.57E-02	-1.69E-01	-2.31E-01	3.02E-01
60	singlet	-67.915029	6.19	49948	200.208	2.41E-02	3.54E-01	1.33E-01	-1.25E-01	3.98E-01
61	singlet	-67.914727	6.20	50015	199.943	2.09E-02	-1.28E-01	3.32E-01	-1.02E-01	3.71E-01
62	singlet	-67.914586	6.20	50046	199.819	3.04E-03	-6.95E-02	-1.12E-01	5.09E-02	1.41E-01
63	singlet	-67.914345	6.21	50099	199.609	4.80E-03	-3.22E-02	-1.28E-02	1.74E-01	1.77E-01
64	singlet	-67.913467	6.24	50291	198.844	2.86E-03	-4.98E-02	-7.05E-02	1.06E-01	1.37E-01
65	singlet	-67.913103	6.25	50371	198.528	2.33E-02	-1.53E-02	1.98E-01	3.36E-01	3.90E-01
66	singlet	-67.912458	6.26	50513	197.972	4.75E-03	-1.31E-01	7.39E-02	9.05E-02	1.76E-01
67	singlet	-67.912101	6.27	50591	197.665	2.99E-03	1.26E-01	4.23E-02	4.12E-02	1.39E-01
68	singlet	-67.911155	6.30	50799	196.858	1.60E-02	-1.81E-01	-2.58E-01	-6.71E-02	3.22E-01
69	singlet	-67.910382	6.32	50968	196.202	2.44E-03	-1.05E-01	-6.40E-02	2.53E-02	1.25E-01
70	singlet	-67.909866	6.33	51082	195.767	5.88E-03	-1.05E-01	2.33E-02	1.61E-01	1.94E-01
71	singlet	-67.909445	6.34	51174	195.414	1.05E-03	6.06E-02	5.58E-02	3.74E-03	8.25E-02
72	singlet	-67.908977	6.36	51277	195.022	7.93E-04	-2.59E-02	-1.89E-02	6.37E-02	7.13E-02
73	singlet	-67.908544	6.37	51372	194.661	3.01E-03	-6.55E-02	1.22E-01	-9.87E-03	1.38E-01
74	singlet	-67.908159	6.38	51456	194.341	4.38E-02	1.06E-02	-4.91E-01	-1.96E-01	5.29E-01
75	singlet	-67.907656	6.39	51567	193.925	8.46E-04	-5.83E-02	3.66E-02	-2.55E-02	7.35E-02
76	singlet	-67.907187	6.41	51670	193.539	1.88E-03	1.00E-01	-2.99E-04	4.39E-02	1.09E-01
77	singlet	-67.906172	6.43	51892	192.708	9.40E-04	-6.02E-02	-3.71E-02	-3.08E-02	7.72E-02
78	singlet	-67.905253	6.46	52094	191.962	1.84E-03	7.34E-02	5.45E-02	5.73E-02	1.07E-01
79	singlet	-67.904915	6.47	52168	191.689	1.80E-03	-2.41E-02	-1.00E-01	-2.64E-02	1.06E-01
80	singlet	-67.904669	6.47	52222	191.492	5.98E-03	8.37E-02	-5.70E-02	1.65E-01	1.94E-01
81	singlet	-67.904057	6.49	52357	191.000	5.38E-03	-1.08E-01	-2.21E-02	-1.46E-01	1.84E-01
82	singlet	-67.903133	6.52	52559	190.263	8.78E-03	2.69E-02	2.21E-01	7.16E-02	2.34E-01
83	singlet	-67.903017	6.52	52585	190.171	2.51E-03	-7.20E-04	9.59E-02	8.08E-02	1.25E-01
84	singlet	-67.902996	6.52	52589	190.154	2.12E-02	-3.17E-01	1.79E-01	-9.71E-03	3.64E-01
85	singlet	-67.901511	6.56	52915	188.983	7.37E-02	5.05E-01	4.01E-01	-2.05E-01	6.77E-01
86	singlet	-67.900405	6.59	53158	188.120	3.39E-02	1.80E-01	-6.12E-02	4.17E-01	4.58E-01
87	singlet	-67.900211	6.60	53201	187.969	1.69E-03	-1.20E-02	-9.25E-02	4.22E-02	1.02E-01
88	singlet	-67.899245	6.62	53413	187.223	9.57E-02	3.20E-01	-6.91E-01	9.52E-02	7.68E-01
89	singlet	-67.898297	6.65	53621	186.497	2.90E-03	5.99E-02	-1.16E-01	-2.46E-02	1.33E-01
90	singlet	-67.897523	6.67	53791	185.908	5.05E-02	1.26E-01	-5.11E-01	1.78E-01	5.56E-01
91	singlet	-67.897122	6.68	53879	185.605	4.13E-02	-3.47E-01	-5.85E-02	-3.57E-01	5.02E-01
92	singlet	-67.896403	6.70	54036	185.062	4.70E-01	5.94E-01	-1.32	8.67E-01	1.69
93	singlet	-67.895849	6.71	54158	184.647	1.47E-01	5.74E-01	5.26E-01	-5.35E-01	9.45E-01
94	singlet	-67.895477	6.72	54240	184.369	1.20E-01	-7.54E-01	-2.35E-01	3.27E-01	8.55E-01
95	singlet	-67.894969	6.74	54351	183.990	1.56E-02	-2.26E-01	1.03E-01	1.81E-01	3.08E-01
96	singlet	-67.894725	6.75	54405	183.809	1.02E-01	5.42E-01	4.06E-01	-3.99E-01	7.86E-01
97	singlet	-67.894461	6.75	54463	183.614	8.84E-02	-3.05E-01	6.15E-01	-2.50E-01	7.31E-01
98	singlet	-67.894087	6.76	54545	183.338	5.73E-02	3.00E-01	-4.78E-01	1.64E-01	5.88E-01
99	singlet	-67.893976	6.77	54569	183.256	5.03E-03	3.55E-02	-1.70E-01	1.35E-02	1.74E-01
100	singlet	-67.893816	6.77	54604	183.138	7.27E-02	1.09E-01	-6.52E-01	1.87E-02	6.62E-01
101	singlet	-67.893543	6.78	54664	182.937	4.82E-02	-4.16E-01	-2.54E-01	2.29E-01	5.39E-01
102	singlet	-67.893169	6.79	54746	182.663	5.86E-02	5.75E-02	5.10E-01	-2.98E-01	5.94E-01
103	singlet	-67.892950	6.79	54794	182.502	8.11E-03	2.14E-01	2.23E-02	4.52E-02	2.20E-01
104	singlet	-67.892691	6.80	54851	182.314	3.17E-02	4.18E-01	-4.36E-02	-1.15E-01	4.36E-01
105	singlet	-67.892479	6.81	54898	182.159	7.73E-03	-1.50E-01	1.53E-01	-1.19E-02	2.15E-01
106	singlet	-67.892268	6.81	54944	182.006	9.20E-02	-6.29E-02	-6.21E-01	4.01E-01	7.42E-01
107	singlet	-67.891927	6.82	55019	181.758	4.90E-02	3.49E-02	4.56E-01	-2.88E-01	5.41E-01
108	singlet	-67.891354	6.84	55145	181.343	2.92E-02	2.62E-01	-2.51E-01	-2.06E-01	4.17E-01
109	singlet	-67.890822	6.85	55261	180.960	1.81E-02	-1.97E-01	1.36E-01	-2.23E-01	3.28E-01
110	singlet	-67.890373	6.86	55360	180.639	5.89E-02	5.20E-01	2.81E-01	1.76E-02	5.92E-01
111	singlet	-67.889751	6.88	55496	180.194	3.08E-01	7.81E-01	1.06	-2.72E-01	1.35
112	singlet	-67.889671	6.88	55514	180.137	5.73E-02	-2.10E-01	-3.81E-02	-5.42E-01	5.82E-01
113	singlet	-67.888771	6.91	55711	179.498	2.27E-01	-4.57E-01	-1.05	1.85E-01	1.16
114	singlet	-67.888315	6.92	55812	179.176	3.44E-02	-4.89E-02	2.28E-01	3.85E-01	4.50E-01
115	singlet	-67.888201	6.92	55836	179.096	2.69E-01	5.23E-03	7.87E-01	9.83E-01	1.25
116	singlet	-67.888198	6.92	55837	179.094	1.49E-01	-9.60E-02	-6.41E-01	-6.76E-01	9.37E-01
117	singlet	-67.887282	6.95	56038	178.451	3.77E-04	-2.34E-02	-2.85E-02	-2.92E-02	4.71E-02
118	singlet	-67.886603	6.97	56187	177.978	6.38E-03	1.05E-01	7.30E-02	-1.44E-01	1.93E-01
119	singlet	-67.886085	6.98	56301	177.619	1.03E-03	-5.40E-02	4.83E-02	-2.85E-02	7.79E-02
120	singlet	-67.885470	7.00	56436	177.194	3.30E-02	1.98E-02	3.03E-01	3.16E-01	4.38E-01
121	singlet	-67.885280	7.00	56478	177.063	7.20E-03	5.81E-02	1.39E-01	1.38E-01	2.04E-01
122	singlet	-67.885094	7.01	56519	176.935	1.48E-02	1.43E-01	-2.43E-01	8.10E-02	2.94E-01
123	singlet	-67.884396	7.03	56672	176.457	2.50E-03	6.43E-02	3.47E-02	-9.57E-02	1.20E-01
124	singlet	-67.883903	7.04	56780	176.121	2.00E-02	-3.26E-01	-9.06E-02	-3.25E-02	3.40E-01
125	singlet	-67.883204	7.06	56933	175.646	2.23E-02	2.60E-01	2.23E-01	1.07E-01	3.59E-01
126	singlet	-67.883041	7.06	56969	175.536	7.84E-02	7.71E-02	-6.61E-01	1.00E-01	6.73E-01
127	singlet	-67.882642	7.07	57057	175.266	8.14E-03	-1.68E-01	6.85E-02	-1.18E-01	2.16E-01
128	singlet	-67.882203	7.09	57153	174.971	3.96E-02	-3.62E-01	3.00E-01	-8.14E-02	4.78E-01
129	singlet	-67.881004	7.12	57416	174.169	1.58E-02	-1.02E-01	1.80E-01	-2.18E-01	3.01E-01
130	singlet	-67.880906	7.12	57438	174.104	1.63E-02	1.22E-01	2.80E-02	2.78E-01	3.05E-01
131	singlet	-67.880794	7.12	57462	174.029	1.47E-02	5.61E-02	-2.58E-01	1.21E-01	2.91E-01
132	singlet	-67.880319	7.14	57566	173.714	9.83E-03	-1.24E-01	-1.95E-01	5.05E-02	2.37E-01
133	singlet	-67.880273	7.14	57576	173.684	2.33E-02	2.75E-01	-2.36E-01	-3.97E-02	3.65E-01
134	singlet	-67.879374	7.16	57774	173.090	3.76E-02	2.35E-01	-3.76E-01	1.31E-01	4.63E-01
135	singlet	-67.878819	7.18	57896	172.726	9.78E-03	-9.42E-02	1.21E-01	1.79E-01	2.35E-01
136	singlet	-67.878521	7.19	57961	172.531	4.61E-02	2.39E-01	-4.17E-01	-1.74E-01	5.11E-01
137	singlet	-67.878150	7.20	58043	172.289	1.20E-02	-3.03E-02	-2.32E-01	1.15E-01	2.61E-01
138	singlet	-67.877863	7.20	58106	172.102	1.41E-02	2.60E-01	-3.09E-02	1.04E-01	2.82E-01
139	singlet	-67.877594	7.21	58164	171.928	9.27E-03	8.35E-02	-2.10E-01	-3.36E-02	2.29E-01
140	singlet	-67.876982	7.23	58299	171.532	1.06E-02	4.32E-02	-2.33E-01	6.18E-02	2.45E-01
141	singlet	-67.876791	7.23	58341	171.409	4.68E-02	-8.19E-02	-5.06E-01	-3.06E-02	5.14E-01
142	singlet	-67.876535	7.24	58397	171.244	3.85E-02	-2.13E-01	-4.04E-01	-9.16E-02	4.66E-01
143	singlet	-67.876367	7.24	58434	171.136	6.02E-03	1.36E-01	9.63E-02	-7.74E-02	1.84E-01
144	singlet	-67.875702	7.26	58580	170.710	2.61E-03	3.78E-03	-3.92E-02	1.14E-01	1.21E-01
145	singlet	-67.875584	7.27	58606	170.633	4.86E-02	-9.70E-02	-4.57E-01	-2.33E-01	5.22E-01
146	singlet	-67.875523	7.27	58619	170.595	3.78E-02	-2.06E-01	-3.93E-01	-1.22E-01	4.61E-01
147	singlet	-67.875206	7.28	58689	170.393	3.19E-04	2.92E-02	-1.54E-02	-2.63E-02	4.23E-02
148	singlet	-67.874971	7.28	58740	170.243	1.53E-01	-7.88E-01	8.78E-02	4.83E-01	9.28E-01
149	singlet	-67.874899	7.28	58756	170.197	8.36E-03	-2.84E-02	1.20E-01	1.77E-01	2.16E-01
150	singlet	-67.874153	7.31	58920	169.724	2.12E-02	1.43E-01	-3.08E-01	5.53E-02	3.44E-01
151	singlet	-67.873975	7.31	58959	169.612	1.93E-02	3.26E-01	1.54E-02	-4.05E-02	3.28E-01
152	singlet	-67.873541	7.32	59054	169.338	1.55E-02	-6.77E-02	-1.51E-01	-2.43E-01	2.94E-01
153	singlet	-67.873321	7.33	59102	169.200	8.80E-03	-8.30E-02	-5.47E-02	-1.97E-01	2.21E-01
154	singlet	-67.873173	7.33	59135	169.107	1.79E-02	2.05E-01	8.53E-02	-2.25E-01	3.16E-01
155	singlet	-67.872916	7.34	59191	168.946	2.94E-02	-3.59E-01	1.08E-01	1.51E-01	4.04E-01
156	singlet	-67.872546	7.35	59272	168.714	1.56E-02	-6.14E-02	2.15E-01	1.92E-01	2.95E-01
157	singlet	-67.872217	7.36	59345	168.509	1.65E-02	9.62E-02	2.86E-01	2.92E-02	3.03E-01
158	singlet	-67.871969	7.36	59399	168.355	2.18E-02	2.80E-01	1.92E-01	7.35E-02	3.47E-01
159	singlet	-67.871450	7.38	59513	168.033	1.73E-02	2.61E-01	-7.76E-02	-1.47E-01	3.09E-01
160	singlet	-67.871275	7.38	59551	167.924	1.78E-02	-1.97E-01	6.61E-02	2.35E-01	3.14E-01
161	singlet	-67.871013	7.39	59609	167.762	2.87E-03	1.04E-01	-3.33E-03	-6.96E-02	1.25E-01
162	singlet	-67.870707	7.40	59676	167.573	2.36E-03	7.05E-02	-3.05E-02	8.45E-02	1.14E-01
163	singlet	-67.870522	7.40	59717	167.459	2.95E-02	2.45E-01	2.99E-01	1.13E-01	4.03E-01
164	singlet	-67.870268	7.41	59772	167.303	1.07E-01	-5.86E-01	-4.81E-01	-1.29E-01	7.69E-01
165	singlet	-67.870054	7.42	59819	167.171	4.17E-03	-1.18E-01	-2.16E-02	9.18E-02	1.51E-01
166	singlet	-67.869106	7.44	60027	166.592	9.91E-03	-1.84E-01	-1.17E-01	8.15E-02	2.33E-01
167	singlet	-67.868961	7.45	60059	166.504	5.13E-04	5.17E-02	-9.75E-03	-6.04E-03	5.31E-02
168	singlet	-67.868757	7.45	60104	166.380	2.09E-03	2.01E-02	-1.92E-02	1.03E-01	1.07E-01
169	singlet	-67.868204	7.47	60225	166.045	7.00E-03	-1.36E-01	-1.39E-01	1.86E-02	1.95E-01
170	singlet	-67.868115	7.47	60245	165.991	2.38E-02	2.75E-01	-2.17E-01	8.37E-02	3.61E-01
171	singlet	-67.867989	7.47	60272	165.915	3.72E-02	-2.44E-02	4.44E-01	7.13E-02	4.50E-01
172	singlet	-67.867758	7.48	60323	165.775	1.69E-02	2.34E-01	-1.93E-01	1.73E-02	3.04E-01
173	singlet	-67.867660	7.48	60345	165.716	8.40E-03	-4.76E-02	-3.80E-02	-2.05E-01	2.14E-01
174	singlet	-67.867358	7.49	60411	165.535	8.03E-03	-1.52E-01	9.91E-02	1.03E-01	2.09E-01
175	singlet	-67.866363	7.52	60629	164.938	3.19E-02	-4.03E-01	9.69E-02	-3.39E-02	4.16E-01
176	singlet	-67.866024	7.53	60704	164.736	1.69E-02	1.66E-01	2.47E-01	5.63E-02	3.03E-01
177	singlet	-67.865879	7.53	60736	164.650	3.22E-02	3.78E-01	-9.48E-02	-1.51E-01	4.18E-01
178	singlet	-67.865237	7.55	60877	164.268	2.53E-03	9.52E-02	4.77E-02	-4.85E-02	1.17E-01
179	singlet	-67.865043	7.55	60919	164.154	9.22E-03	-1.31E-01	-1.76E-01	-3.60E-02	2.23E-01
180	singlet	-67.864815	7.56	60969	164.019	1.61E-02	-4.80E-02	-2.91E-01	1.87E-02	2.95E-01
181	singlet	-67.864620	7.56	61012	163.904	9.49E-03	-2.18E-01	3.10E-02	4.87E-02	2.26E-01
182	singlet	-67.864148	7.58	61115	163.626	9.75E-03	5.72E-02	2.00E-01	-9.60E-02	2.29E-01
183	singlet	-67.863817	7.59	61188	163.432	4.20E-03	-1.00E-01	-1.10E-01	1.46E-02	1.50E-01
184	singlet	-67.863709	7.59	61212	163.368	1.11E-02	-2.13E-01	1.11E-01	-4.37E-02	2.44E-01
185	singlet	-67.863418	7.60	61276	163.198	1.56E-02	2.24E-02	-2.88E-01	9.18E-03	2.89E-01
186	singlet	-67.863044	7.61	61358	162.980	7.32E-03	-9.19E-02	1.33E-01	-1.13E-01	1.98E-01
187	singlet	-67.862508	7.62	61476	162.668	2.57E-02	3.66E-01	3.80E-02	-4.20E-02	3.71E-01
188	singlet	-67.862329	7.63	61515	162.564	1.99E-02	-3.23E-01	3.04E-02	3.08E-02	3.26E-01
189	singlet	-67.861885	7.64	61612	162.307	5.40E-03	-1.07E-01	9.94E-02	-8.60E-02	1.69E-01
190	singlet	-67.861468	7.65	61704	162.066	1.46E-02	2.33E-01	4.66E-03	-1.53E-01	2.79E-01
191	singlet	-67.861085	7.66	61788	161.846	1.12E-02	-1.68E-02	2.08E-01	-1.27E-01	2.44E-01
192	singlet	-67.861021	7.66	61802	161.809	1.06E-02	-1.85E-01	-1.49E-01	-2.23E-03	2.38E-01
193	singlet	-67.860416	7.68	61935	161.462	6.60E-03	-9.69E-02	2.62E-02	-1.58E-01	1.87E-01
194	singlet	-67.860359	7.68	61947	161.429	1.26E-03	-2.49E-02	-7.10E-02	3.26E-02	8.20E-02
195	singlet	-67.859666	7.70	62099	161.034	1.15E-02	6.48E-02	3.68E-02	-2.35E-01	2.47E-01
196	singlet	-67.859383	7.71	62161	160.873	9.26E-03	-4.89E-02	1.86E-01	-1.09E-01	2.21E-01
197	singlet	-67.859186	7.71	62205	160.761	1.44E-03	-5.28E-02	-6.53E-02	2.39E-02	8.73E-02
198	singlet	-67.858921	7.72	62263	160.611	5.98E-03	-1.71E-01	-4.75E-02	5.40E-04	1.77E-01
199	singlet	-67.858799	7.72	62290	160.542	1.84E-03	8.95E-02	3.87E-02	1.59E-02	9.88E-02
200	singlet	-67.858253	7.74	62409	160.234	5.70E-03	1.49E-01	-8.82E-02	4.91E-03	1.73E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.13Osc. strength : 3.12E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.6770	97a	-1.0647	3.18
93a	-6.6770	98a	-0.8462	36.13
93a	-6.6770	99a	-0.6349	1.98
94a	-6.6575	97a	-1.0647	52.7
95a	-6.5124	97a	-1.0647	2.79

2 singlet∆E (eV): 4.14Osc. strength : 1.37E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.6770	97a	-1.0647	53.89
94a	-6.6575	97a	-1.0647	2.06
94a	-6.6575	98a	-0.8462	38.03
94a	-6.6575	99a	-0.6349	1.85
95a	-6.5124	98a	-0.8462	1.42

3 singlet∆E (eV): 4.19Osc. strength : 4.35E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-6.0251	97a	-1.0647	95.6

4 singlet∆E (eV): 4.50Osc. strength : 3.82E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-6.5124	97a	-1.0647	1.04
96a	-6.0251	98a	-0.8462	60.26
96a	-6.0251	99a	-0.6349	34.37

5 singlet∆E (eV): 4.57Osc. strength : 4.81E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-6.0251	98a	-0.8462	35.71
96a	-6.0251	99a	-0.6349	60.07

6 singlet∆E (eV): 4.82Osc. strength : 2.37E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.6575	97a	-1.0647	2.27
95a	-6.5124	97a	-1.0647	89.67

7 singlet∆E (eV): 4.83Osc. strength : 1.03E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	97a	-1.0647	1.5
86a	-8.2959	98a	-0.8462	1.23
89a	-7.3456	99a	-0.6349	2.62
95a	-6.5124	98a	-0.8462	1.93
96a	-6.0251	100a	-0.3915	87.55

8 singlet∆E (eV): 4.93Osc. strength : 1.95E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-7.0670	97a	-1.0647	1.08
91a	-7.0670	100a	-0.3915	1.38
95a	-6.5124	98a	-0.8462	63.23
95a	-6.5124	99a	-0.6349	26.83

9 singlet∆E (eV): 4.98Osc. strength : 6.67E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-6.5124	98a	-0.8462	3.28
95a	-6.5124	99a	-0.6349	12.26
96a	-6.0251	101a	-0.2160	76.17
96a	-6.0251	102a	-0.1383	1.41
96a	-6.0251	103a	-0.0983	1.12

10 singlet∆E (eV): 5.02Osc. strength : 9.34E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.6770	100a	-0.3915	1.05
94a	-6.6575	98a	-0.8462	1.1
94a	-6.6575	99a	-0.6349	1.25
95a	-6.5124	98a	-0.8462	19.63
95a	-6.5124	99a	-0.6349	46.32
96a	-6.0251	100a	-0.3915	2.19
96a	-6.0251	101a	-0.2160	17.46
96a	-6.0251	102a	-0.1383	2.93

11 singlet∆E (eV): 5.08Osc. strength : 1.52E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.6770	99a	-0.6349	1.94
94a	-6.6575	99a	-0.6349	3.07
95a	-6.5124	98a	-0.8462	1.55
95a	-6.5124	99a	-0.6349	1.19
95a	-6.5124	104a	0.1040	1.82
96a	-6.0251	102a	-0.1383	83.32

12 singlet∆E (eV): 5.11Osc. strength : 2.03E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-8.2160	99a	-0.6349	1.27
92a	-6.9911	99a	-0.6349	1.11
93a	-6.6770	98a	-0.8462	1.64
93a	-6.6770	99a	-0.6349	26.25
93a	-6.6770	100a	-0.3915	5.85
94a	-6.6575	98a	-0.8462	1.59
94a	-6.6575	99a	-0.6349	26.72
94a	-6.6575	100a	-0.3915	3.88
95a	-6.5124	98a	-0.8462	1.47
95a	-6.5124	99a	-0.6349	2.5

13 singlet∆E (eV): 5.12Osc. strength : 2.64E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.6770	99a	-0.6349	8.51
94a	-6.6575	99a	-0.6349	1.73
94a	-6.6575	100a	-0.3915	1.99
95a	-6.5124	99a	-0.6349	1.44
95a	-6.5124	100a	-0.3915	2.1
96a	-6.0251	101a	-0.2160	1.35
96a	-6.0251	102a	-0.1383	2.58
96a	-6.0251	103a	-0.0983	74.65

14 singlet∆E (eV): 5.15Osc. strength : 1.91E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.1221	99a	-0.6349	1.43
91a	-7.0670	99a	-0.6349	1.3
93a	-6.6770	98a	-0.8462	1.68
93a	-6.6770	99a	-0.6349	15.29
93a	-6.6770	100a	-0.3915	8.62
94a	-6.6575	98a	-0.8462	3.94
94a	-6.6575	99a	-0.6349	31.13
94a	-6.6575	100a	-0.3915	9.28
95a	-6.5124	100a	-0.3915	18.09
96a	-6.0251	103a	-0.0983	2.46

15 singlet∆E (eV): 5.21Osc. strength : 2.78E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.9911	97a	-1.0647	70.06
93a	-6.6770	97a	-1.0647	3.52
93a	-6.6770	98a	-0.8462	7.8
94a	-6.6575	97a	-1.0647	7.78
94a	-6.6575	98a	-0.8462	1.12
95a	-6.5124	100a	-0.3915	3.65

16 singlet∆E (eV): 5.22Osc. strength : 3.00E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-7.0670	99a	-0.6349	6.25
92a	-6.9911	97a	-1.0647	5.12
93a	-6.6770	97a	-1.0647	1.1
93a	-6.6770	99a	-0.6349	11.22
94a	-6.6575	98a	-0.8462	1.63
94a	-6.6575	99a	-0.6349	2.04
94a	-6.6575	100a	-0.3915	9.39
95a	-6.5124	100a	-0.3915	53.22

17 singlet∆E (eV): 5.28Osc. strength : 1.73E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-7.0670	97a	-1.0647	1.31
93a	-6.6770	97a	-1.0647	25.48
93a	-6.6770	98a	-0.8462	10.67
93a	-6.6770	99a	-0.6349	1.38
93a	-6.6770	100a	-0.3915	1.16
94a	-6.6575	97a	-1.0647	16.82
94a	-6.6575	98a	-0.8462	36.1
94a	-6.6575	99a	-0.6349	3.15
94a	-6.6575	100a	-0.3915	1.37

18 singlet∆E (eV): 5.30Osc. strength : 2.21E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-7.0670	97a	-1.0647	1.22
92a	-6.9911	97a	-1.0647	17.76
92a	-6.9911	98a	-0.8462	1.92
93a	-6.6770	97a	-1.0647	8.79
93a	-6.6770	98a	-0.8462	37.02
93a	-6.6770	99a	-0.6349	1.4
94a	-6.6575	97a	-1.0647	15.9
94a	-6.6575	98a	-0.8462	11.44

19 singlet∆E (eV): 5.32Osc. strength : 1.76E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3456	98a	-0.8462	3.69
91a	-7.0670	97a	-1.0647	49.45
94a	-6.6575	98a	-0.8462	1.22
95a	-6.5124	101a	-0.2160	1.76
95a	-6.5124	102a	-0.1383	6.32
96a	-6.0251	104a	0.1040	24.4

20 singlet∆E (eV): 5.32Osc. strength : 1.21E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3456	98a	-0.8462	2.03
91a	-7.0670	97a	-1.0647	26.66
95a	-6.5124	101a	-0.2160	6.6
95a	-6.5124	102a	-0.1383	4.71
95a	-6.5124	103a	-0.0983	4.39
96a	-6.0251	104a	0.1040	46.37

21 singlet∆E (eV): 5.39Osc. strength : 2.84E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3456	101a	-0.2160	1.86
90a	-7.2673	97a	-1.0647	8.91
90a	-7.2673	98a	-0.8462	1.21
90a	-7.2673	101a	-0.2160	10.6
90a	-7.2673	103a	-0.0983	4.01
91a	-7.0670	97a	-1.0647	3.88
91a	-7.0670	101a	-0.2160	2.47
91a	-7.0670	103a	-0.0983	2.06
92a	-6.9911	98a	-0.8462	3.33
92a	-6.9911	99a	-0.6349	13.38

22 singlet∆E (eV): 5.43Osc. strength : 2.71E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-7.2673	101a	-0.2160	1.95
90a	-7.2673	103a	-0.0983	1.23
92a	-6.9911	98a	-0.8462	46.12
92a	-6.9911	99a	-0.6349	28.74
92a	-6.9911	100a	-0.3915	1.03
92a	-6.9911	102a	-0.1383	2.9
92a	-6.9911	103a	-0.0983	2.07
93a	-6.6770	100a	-0.3915	1.39
95a	-6.5124	102a	-0.1383	2.04
95a	-6.5124	103a	-0.0983	2.53

23 singlet∆E (eV): 5.47Osc. strength : 1.02E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3456	97a	-1.0647	29.06
90a	-7.2673	97a	-1.0647	16.38
90a	-7.2673	98a	-0.8462	1.45
91a	-7.0670	98a	-0.8462	40.04
92a	-6.9911	98a	-0.8462	1.54
92a	-6.9911	99a	-0.6349	2.02

24 singlet∆E (eV): 5.49Osc. strength : 1.28E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-8.2160	99a	-0.6349	3.19
89a	-7.3456	97a	-1.0647	3.07
90a	-7.2673	97a	-1.0647	3.11
91a	-7.0670	98a	-0.8462	3.93
92a	-6.9911	97a	-1.0647	1.55
92a	-6.9911	98a	-0.8462	34.43
92a	-6.9911	99a	-0.6349	37.37
92a	-6.9911	100a	-0.3915	1.69
95a	-6.5124	101a	-0.2160	1.41

25 singlet∆E (eV): 5.55Osc. strength : 9.02E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3456	101a	-0.2160	2.55
91a	-7.0670	98a	-0.8462	1.44
92a	-6.9911	98a	-0.8462	1.02
95a	-6.5124	100a	-0.3915	3.43
95a	-6.5124	101a	-0.2160	70.74
95a	-6.5124	102a	-0.1383	6.37
95a	-6.5124	103a	-0.0983	3.26
96a	-6.0251	104a	0.1040	2.38

26 singlet∆E (eV): 5.58Osc. strength : 2.45E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3456	97a	-1.0647	6.85
89a	-7.3456	98a	-0.8462	2.44
90a	-7.2673	97a	-1.0647	56.06
90a	-7.2673	101a	-0.2160	1.23
91a	-7.0670	97a	-1.0647	3.41
91a	-7.0670	98a	-0.8462	4.59
92a	-6.9911	98a	-0.8462	4.35
92a	-6.9911	99a	-0.6349	1.41
93a	-6.6770	104a	0.1040	2.13
94a	-6.6575	101a	-0.2160	1.14

27 singlet∆E (eV): 5.59Osc. strength : 5.92E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-7.2673	97a	-1.0647	5.01
93a	-6.6770	99a	-0.6349	1.43
93a	-6.6770	104a	0.1040	26.14
94a	-6.6575	100a	-0.3915	3.31
94a	-6.6575	101a	-0.2160	12.99
94a	-6.6575	102a	-0.1383	20.86
94a	-6.6575	103a	-0.0983	10.17
94a	-6.6575	104a	0.1040	1.08
94a	-6.6575	105a	0.2613	2.26
94a	-6.6575	107a	0.6354	1.12

28 singlet∆E (eV): 5.60Osc. strength : 1.33E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.6770	100a	-0.3915	1.46
93a	-6.6770	101a	-0.2160	15.18
93a	-6.6770	102a	-0.1383	23.38
93a	-6.6770	103a	-0.0983	12.67
93a	-6.6770	105a	0.2613	2.34
93a	-6.6770	106a	0.3722	1.33
93a	-6.6770	108a	0.6939	1.21
94a	-6.6575	104a	0.1040	30.86
95a	-6.5124	104a	0.1040	2.31

29 singlet∆E (eV): 5.63Osc. strength : 2.53E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-8.2160	100a	-0.3915	2.4
88a	-8.1221	99a	-0.6349	4
88a	-8.1221	100a	-0.3915	1.31
89a	-7.3456	97a	-1.0647	3.05
91a	-7.0670	98a	-0.8462	2.33
91a	-7.0670	99a	-0.6349	4.63
92a	-6.9911	99a	-0.6349	1.03
92a	-6.9911	100a	-0.3915	14.68
92a	-6.9911	101a	-0.2160	1.3
92a	-6.9911	102a	-0.1383	1.37

Warning: Σc²_i < 50 %

30 singlet∆E (eV): 5.65Osc. strength : 7.84E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-6.5124	102a	-0.1383	3.06
96a	-6.0251	105a	0.2613	40.2
96a	-6.0251	106a	0.3722	47.9

31 singlet∆E (eV): 5.66Osc. strength : 7.20E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3456	97a	-1.0647	31.13
90a	-7.2673	98a	-0.8462	4.72
91a	-7.0670	98a	-0.8462	23.89
91a	-7.0670	99a	-0.6349	13.12
92a	-6.9911	100a	-0.3915	3.04
93a	-6.6770	99a	-0.6349	1.07
94a	-6.6575	100a	-0.3915	2.97
95a	-6.5124	100a	-0.3915	1.79
95a	-6.5124	101a	-0.2160	2.49
95a	-6.5124	102a	-0.1383	1.44

32 singlet∆E (eV): 5.67Osc. strength : 5.25E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3456	97a	-1.0647	1.78
91a	-7.0670	98a	-0.8462	1.13
92a	-6.9911	100a	-0.3915	5.36
93a	-6.6770	99a	-0.6349	4.16
93a	-6.6770	100a	-0.3915	39.91
93a	-6.6770	101a	-0.2160	1.16
94a	-6.6575	99a	-0.6349	17.1
94a	-6.6575	100a	-0.3915	11.91
95a	-6.5124	102a	-0.1383	4.37
95a	-6.5124	103a	-0.0983	3.99

33 singlet∆E (eV): 5.69Osc. strength : 2.27E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3456	97a	-1.0647	2.01
91a	-7.0670	98a	-0.8462	2.15
91a	-7.0670	102a	-0.1383	1.24
91a	-7.0670	103a	-0.0983	1.17
92a	-6.9911	102a	-0.1383	1.11
93a	-6.6770	100a	-0.3915	5.72
94a	-6.6575	99a	-0.6349	1.68
95a	-6.5124	102a	-0.1383	1.98
95a	-6.5124	104a	0.1040	7.34
96a	-6.0251	105a	0.2613	37.58

34 singlet∆E (eV): 5.71Osc. strength : 1.45E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3456	97a	-1.0647	2.84
89a	-7.3456	103a	-0.0983	1.51
90a	-7.2673	101a	-0.2160	1.39
91a	-7.0670	98a	-0.8462	2.9
91a	-7.0670	99a	-0.6349	4.07
91a	-7.0670	101a	-0.2160	1.36
92a	-6.9911	101a	-0.2160	1.06
92a	-6.9911	102a	-0.1383	5.17
92a	-6.9911	103a	-0.0983	5.21
93a	-6.6770	100a	-0.3915	7.72

Warning: Σc²_i < 50 %

35 singlet∆E (eV): 5.73Osc. strength : 4.63E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3456	97a	-1.0647	3.92
91a	-7.0670	98a	-0.8462	6.75
91a	-7.0670	99a	-0.6349	28.14
95a	-6.5124	100a	-0.3915	1.22
95a	-6.5124	101a	-0.2160	1.41
95a	-6.5124	102a	-0.1383	18.52
95a	-6.5124	103a	-0.0983	15.87
96a	-6.0251	104a	0.1040	11.23
96a	-6.0251	106a	0.3722	1.85

36 singlet∆E (eV): 5.74Osc. strength : 9.91E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3456	97a	-1.0647	4.64
91a	-7.0670	98a	-0.8462	2.11
91a	-7.0670	99a	-0.6349	28.61
92a	-6.9911	103a	-0.0983	1.47
93a	-6.6770	99a	-0.6349	1.09
93a	-6.6770	100a	-0.3915	3.72
94a	-6.6575	100a	-0.3915	4.6
94a	-6.6575	103a	-0.0983	1.93
95a	-6.5124	101a	-0.2160	2.06
95a	-6.5124	102a	-0.1383	1.2

37 singlet∆E (eV): 5.77Osc. strength : 4.34E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.1221	99a	-0.6349	4.64
88a	-8.1221	100a	-0.3915	1.46
89a	-7.3456	97a	-1.0647	2.15
89a	-7.3456	99a	-0.6349	1.14
90a	-7.2673	98a	-0.8462	19.46
90a	-7.2673	99a	-0.6349	9.88
92a	-6.9911	99a	-0.6349	1.59
92a	-6.9911	100a	-0.3915	14
92a	-6.9911	101a	-0.2160	1.3
92a	-6.9911	102a	-0.1383	3.25

38 singlet∆E (eV): 5.79Osc. strength : 1.56E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.1221	99a	-0.6349	1.47
89a	-7.3456	97a	-1.0647	2.21
89a	-7.3456	98a	-0.8462	2.07
90a	-7.2673	97a	-1.0647	1.15
90a	-7.2673	98a	-0.8462	57.27
91a	-7.0670	97a	-1.0647	1.39
92a	-6.9911	100a	-0.3915	13.2
93a	-6.6770	100a	-0.3915	2.96
94a	-6.6575	100a	-0.3915	3.93
95a	-6.5124	103a	-0.0983	1.41

39 singlet∆E (eV): 5.82Osc. strength : 4.93E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3456	98a	-0.8462	23.43
90a	-7.2673	99a	-0.6349	1.69
91a	-7.0670	101a	-0.2160	1.14
91a	-7.0670	102a	-0.1383	3.57
91a	-7.0670	103a	-0.0983	2.52
95a	-6.5124	104a	0.1040	23.72
96a	-6.0251	105a	0.2613	6.79
96a	-6.0251	106a	0.3722	8.16
96a	-6.0251	107a	0.6354	9.79
96a	-6.0251	108a	0.6939	4.6

40 singlet∆E (eV): 5.82Osc. strength : 1.46E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3456	98a	-0.8462	54.41
90a	-7.2673	97a	-1.0647	3.07
90a	-7.2673	98a	-0.8462	1.83
90a	-7.2673	99a	-0.6349	1.5
91a	-7.0670	97a	-1.0647	3.77
91a	-7.0670	101a	-0.2160	1.25
91a	-7.0670	102a	-0.1383	1.29
95a	-6.5124	104a	0.1040	12.61
96a	-6.0251	106a	0.3722	1.23
96a	-6.0251	107a	0.6354	4.2

41 singlet∆E (eV): 5.89Osc. strength : 3.85E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.2959	98a	-0.8462	1.1
87a	-8.2160	99a	-0.6349	2.06
88a	-8.1221	97a	-1.0647	10.34
88a	-8.1221	99a	-0.6349	10.34
88a	-8.1221	100a	-0.3915	7.73
89a	-7.3456	98a	-0.8462	3.16
89a	-7.3456	99a	-0.6349	1.54
90a	-7.2673	98a	-0.8462	1.86
90a	-7.2673	99a	-0.6349	49.2

42 singlet∆E (eV): 5.90Osc. strength : 8.38E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-8.2160	99a	-0.6349	4.39
88a	-8.1221	97a	-1.0647	11.55
88a	-8.1221	98a	-0.8462	1.8
88a	-8.1221	99a	-0.6349	10.11
88a	-8.1221	100a	-0.3915	8.91
89a	-7.3456	99a	-0.6349	2.36
89a	-7.3456	100a	-0.3915	1.59
90a	-7.2673	98a	-0.8462	4.81
90a	-7.2673	99a	-0.6349	27.54
92a	-6.9911	99a	-0.6349	2.51

43 singlet∆E (eV): 5.93Osc. strength : 6.92E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-7.0670	100a	-0.3915	1.25
92a	-6.9911	101a	-0.2160	1.46
93a	-6.6770	101a	-0.2160	16.4
93a	-6.6770	102a	-0.1383	4.22
94a	-6.6575	101a	-0.2160	49.67
94a	-6.6575	102a	-0.1383	11.49
94a	-6.6575	103a	-0.0983	3.26
95a	-6.5124	101a	-0.2160	1.21

44 singlet∆E (eV): 5.97Osc. strength : 8.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	97a	-1.0647	2.91
86a	-8.2959	98a	-0.8462	2.21
87a	-8.2160	99a	-0.6349	4.39
88a	-8.1221	100a	-0.3915	2.57
89a	-7.3456	99a	-0.6349	16.21
90a	-7.2673	98a	-0.8462	1.1
91a	-7.0670	100a	-0.3915	18.75
93a	-6.6770	101a	-0.2160	3.31
94a	-6.6575	101a	-0.2160	3.26
95a	-6.5124	104a	0.1040	2.42

45 singlet∆E (eV): 5.98Osc. strength : 6.72E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.1221	97a	-1.0647	1.02
89a	-7.3456	99a	-0.6349	1.67
93a	-6.6770	100a	-0.3915	1.89
93a	-6.6770	101a	-0.2160	48.15
93a	-6.6770	102a	-0.1383	10.4
93a	-6.6770	103a	-0.0983	2.01
94a	-6.6575	100a	-0.3915	1.07
94a	-6.6575	101a	-0.2160	16.11
94a	-6.6575	102a	-0.1383	3.11
95a	-6.5124	104a	0.1040	1.18

46 singlet∆E (eV): 6.00Osc. strength : 3.35E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	97a	-1.0647	2.56
86a	-8.2959	98a	-0.8462	1.86
87a	-8.2160	97a	-1.0647	3.27
87a	-8.2160	99a	-0.6349	10.03
87a	-8.2160	100a	-0.3915	2.3
88a	-8.1221	100a	-0.3915	1.2
89a	-7.3456	99a	-0.6349	4.75
91a	-7.0670	100a	-0.3915	9.3
92a	-6.9911	99a	-0.6349	1.25
92a	-6.9911	100a	-0.3915	2.21

Warning: Σc²_i < 50 %

47 singlet∆E (eV): 6.01Osc. strength : 2.49E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	97a	-1.0647	1.07
86a	-8.2959	98a	-0.8462	1.69
87a	-8.2160	97a	-1.0647	13.17
87a	-8.2160	98a	-0.8462	1.61
87a	-8.2160	99a	-0.6349	15.5
87a	-8.2160	100a	-0.3915	6.39
88a	-8.1221	97a	-1.0647	4.79
88a	-8.1221	99a	-0.6349	10.14
89a	-7.3456	99a	-0.6349	3.32
91a	-7.0670	100a	-0.3915	11.12

48 singlet∆E (eV): 6.02Osc. strength : 2.04E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3456	99a	-0.6349	45.1
90a	-7.2673	100a	-0.3915	3.96
91a	-7.0670	99a	-0.6349	1.07
91a	-7.0670	100a	-0.3915	33.19
92a	-6.9911	101a	-0.2160	3.16
95a	-6.5124	99a	-0.6349	1.49
96a	-6.0251	107a	0.6354	1.24

49 singlet∆E (eV): 6.03Osc. strength : 8.39E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-8.2160	99a	-0.6349	1.32
89a	-7.3456	102a	-0.1383	1.67
89a	-7.3456	103a	-0.0983	1.02
91a	-7.0670	104a	0.1040	5.11
92a	-6.9911	101a	-0.2160	9.02
92a	-6.9911	102a	-0.1383	2.51
92a	-6.9911	103a	-0.0983	3.24
92a	-6.9911	105a	0.2613	2.92
93a	-6.6770	102a	-0.1383	1.29
94a	-6.6575	102a	-0.1383	4.62

Warning: Σc²_i < 50 %

50 singlet∆E (eV): 6.04Osc. strength : 8.41E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-7.0670	100a	-0.3915	1.31
94a	-6.6575	102a	-0.1383	29.49
94a	-6.6575	103a	-0.0983	51.44
95a	-6.5124	103a	-0.0983	1.54
96a	-6.0251	108a	0.6939	3
96a	-6.0251	109a	0.7686	1.56

51 singlet∆E (eV): 6.06Osc. strength : 4.35E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.1221	97a	-1.0647	2.96
88a	-8.1221	98a	-0.8462	1.8
92a	-6.9911	101a	-0.2160	6.9
92a	-6.9911	103a	-0.0983	1.12
93a	-6.6770	102a	-0.1383	28.26
93a	-6.6770	103a	-0.0983	32.53
94a	-6.6575	103a	-0.0983	2.98
96a	-6.0251	108a	0.6939	7.3

52 singlet∆E (eV): 6.07Osc. strength : 7.15E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-8.2160	97a	-1.0647	2.65
87a	-8.2160	99a	-0.6349	1.1
88a	-8.1221	97a	-1.0647	15.6
88a	-8.1221	98a	-0.8462	12.49
88a	-8.1221	99a	-0.6349	2.66
88a	-8.1221	100a	-0.3915	3.52
89a	-7.3456	99a	-0.6349	2
90a	-7.2673	100a	-0.3915	1.25
92a	-6.9911	101a	-0.2160	4.78
92a	-6.9911	102a	-0.1383	4.43

53 singlet∆E (eV): 6.08Osc. strength : 1.82E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-8.2160	97a	-1.0647	2.74
87a	-8.2160	99a	-0.6349	2.43
88a	-8.1221	97a	-1.0647	11.94
88a	-8.1221	98a	-0.8462	11.47
88a	-8.1221	99a	-0.6349	2.64
88a	-8.1221	100a	-0.3915	4.3
89a	-7.3456	101a	-0.2160	1.13
90a	-7.2673	102a	-0.1383	1.14
91a	-7.0670	100a	-0.3915	3.78
91a	-7.0670	104a	0.1040	1.07

Warning: Σc²_i < 50 %

54 singlet∆E (eV): 6.10Osc. strength : 1.13E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.1221	97a	-1.0647	1.95
88a	-8.1221	98a	-0.8462	1.66
91a	-7.0670	104a	0.1040	1.08
95a	-6.5124	104a	0.1040	15.05
95a	-6.5124	105a	0.2613	1.21
95a	-6.5124	106a	0.3722	2.86
95a	-6.5124	107a	0.6354	1.38
95a	-6.5124	111a	0.9293	1.54
96a	-6.0251	102a	-0.1383	1.05
96a	-6.0251	107a	0.6354	3.65

Warning: Σc²_i < 50 %

55 singlet∆E (eV): 6.13Osc. strength : 1.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3456	99a	-0.6349	1.05
89a	-7.3456	100a	-0.3915	5.82
90a	-7.2673	100a	-0.3915	44.4
91a	-7.0670	100a	-0.3915	3.09
91a	-7.0670	102a	-0.1383	2.59
92a	-6.9911	101a	-0.2160	6.03
92a	-6.9911	102a	-0.1383	3.94
92a	-6.9911	103a	-0.0983	9.41
92a	-6.9911	105a	0.2613	1.3
95a	-6.5124	105a	0.2613	2.16

56 singlet∆E (eV): 6.14Osc. strength : 6.46E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-8.2160	97a	-1.0647	18.96
87a	-8.2160	98a	-0.8462	9.16
87a	-8.2160	99a	-0.6349	5.63
87a	-8.2160	100a	-0.3915	2.39
88a	-8.1221	97a	-1.0647	2.62
88a	-8.1221	98a	-0.8462	3.32
88a	-8.1221	99a	-0.6349	1.07
90a	-7.2673	100a	-0.3915	2.84
95a	-6.5124	106a	0.3722	2.22
95a	-6.5124	107a	0.6354	1.18

Warning: Σc²_i < 50 %

57 singlet∆E (eV): 6.17Osc. strength : 1.76E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-8.2160	97a	-1.0647	15.77
87a	-8.2160	98a	-0.8462	7.17
87a	-8.2160	99a	-0.6349	4.76
87a	-8.2160	100a	-0.3915	2.02
88a	-8.1221	97a	-1.0647	1.94
88a	-8.1221	98a	-0.8462	2.97
88a	-8.1221	99a	-0.6349	1.16
89a	-7.3456	100a	-0.3915	3.3
90a	-7.2673	100a	-0.3915	2.96
91a	-7.0670	101a	-0.2160	2.58

Warning: Σc²_i < 50 %

58 singlet∆E (eV): 6.17Osc. strength : 1.21E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	97a	-1.0647	1.02
85a	-8.4878	98a	-0.8462	1.43
86a	-8.2959	97a	-1.0647	5.46
87a	-8.2160	97a	-1.0647	4.23
89a	-7.3456	100a	-0.3915	21.76
90a	-7.2673	100a	-0.3915	21.33
90a	-7.2673	102a	-0.1383	1.98
90a	-7.2673	103a	-0.0983	1.53
91a	-7.0670	99a	-0.6349	1.06
91a	-7.0670	100a	-0.3915	1.9

59 singlet∆E (eV): 6.19Osc. strength : 1.38E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-7.0670	101a	-0.2160	1.96
93a	-6.6770	104a	0.1040	5.56
94a	-6.6575	102a	-0.1383	2.87
94a	-6.6575	103a	-0.0983	3.18
95a	-6.5124	104a	0.1040	3.44
95a	-6.5124	108a	0.6939	1.72
95a	-6.5124	111a	0.9293	2.41
95a	-6.5124	112a	0.9824	1.29
96a	-6.0251	108a	0.6939	1.19
96a	-6.0251	110a	0.8247	1

Warning: Σc²_i < 50 %

60 singlet∆E (eV): 6.19Osc. strength : 2.41E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-8.2160	97a	-1.0647	1.14
89a	-7.3456	104a	0.1040	3.35
90a	-7.2673	100a	-0.3915	2.35
91a	-7.0670	101a	-0.2160	11.67
91a	-7.0670	102a	-0.1383	13.62
91a	-7.0670	103a	-0.0983	5.25
92a	-6.9911	101a	-0.2160	1.14
92a	-6.9911	102a	-0.1383	1.13
93a	-6.6770	102a	-0.1383	1.67
93a	-6.6770	103a	-0.0983	2.13

Warning: Σc²_i < 50 %

61 singlet∆E (eV): 6.20Osc. strength : 2.09E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.2959	97a	-1.0647	1.19
89a	-7.3456	100a	-0.3915	2.31
89a	-7.3456	102a	-0.1383	1
90a	-7.2673	103a	-0.0983	1.03
91a	-7.0670	101a	-0.2160	9.03
91a	-7.0670	103a	-0.0983	2.3
92a	-6.9911	102a	-0.1383	1.5
92a	-6.9911	103a	-0.0983	2.38
93a	-6.6770	101a	-0.2160	2.47
93a	-6.6770	102a	-0.1383	8.7

Warning: Σc²_i < 50 %

62 singlet∆E (eV): 6.20Osc. strength : 3.04E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.2959	97a	-1.0647	3.88
89a	-7.3456	100a	-0.3915	26.6
89a	-7.3456	101a	-0.2160	2.02
91a	-7.0670	102a	-0.1383	3.77
92a	-6.9911	101a	-0.2160	2.68
93a	-6.6770	104a	0.1040	17.56
94a	-6.6575	101a	-0.2160	1.96
94a	-6.6575	102a	-0.1383	6.49
94a	-6.6575	103a	-0.0983	6.33
94a	-6.6575	107a	0.6354	2.33

63 singlet∆E (eV): 6.21Osc. strength : 4.80E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.2959	97a	-1.0647	4.11
89a	-7.3456	100a	-0.3915	7.63
89a	-7.3456	101a	-0.2160	1.66
90a	-7.2673	100a	-0.3915	1.91
90a	-7.2673	102a	-0.1383	1.55
90a	-7.2673	103a	-0.0983	1.11
91a	-7.0670	101a	-0.2160	5.75
91a	-7.0670	102a	-0.1383	2.1
91a	-7.0670	103a	-0.0983	1.07
92a	-6.9911	101a	-0.2160	2.99

Warning: Σc²_i < 50 %

64 singlet∆E (eV): 6.24Osc. strength : 2.86E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-6.5124	109a	0.7686	1.65
95a	-6.5124	111a	0.9293	1.79
96a	-6.0251	105a	0.2613	1.69
96a	-6.0251	108a	0.6939	1.58
96a	-6.0251	109a	0.7686	1.27
96a	-6.0251	110a	0.8247	6.3
96a	-6.0251	111a	0.9293	7.48
96a	-6.0251	112a	0.9824	48.45
96a	-6.0251	113a	1.0089	14.97

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

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3456	101a	-0.2160	6.11
89a	-7.3456	102a	-0.1383	6.83
89a	-7.3456	103a	-0.0983	3.37
90a	-7.2673	101a	-0.2160	6.5
90a	-7.2673	102a	-0.1383	1.54
90a	-7.2673	103a	-0.0983	2.88
90a	-7.2673	104a	0.1040	1.96
91a	-7.0670	101a	-0.2160	1.62
91a	-7.0670	104a	0.1040	14.25
94a	-6.6575	107a	0.6354	1.09

Warning: Σc²_i < 50 %

66 singlet∆E (eV): 6.26Osc. strength : 4.75E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-7.0670	101a	-0.2160	4
95a	-6.5124	104a	0.1040	3.18
95a	-6.5124	105a	0.2613	4.74
95a	-6.5124	106a	0.3722	2.8
95a	-6.5124	108a	0.6939	1.47
95a	-6.5124	111a	0.9293	2.14
96a	-6.0251	105a	0.2613	1.28
96a	-6.0251	107a	0.6354	1.45
96a	-6.0251	110a	0.8247	39.3
96a	-6.0251	111a	0.9293	8.45

67 singlet∆E (eV): 6.27Osc. strength : 2.99E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-7.2673	101a	-0.2160	2.87
91a	-7.0670	101a	-0.2160	5.85
91a	-7.0670	102a	-0.1383	6.93
92a	-6.9911	102a	-0.1383	7.25
92a	-6.9911	103a	-0.0983	12.59
94a	-6.6575	104a	0.1040	2.19
95a	-6.5124	105a	0.2613	30.2
95a	-6.5124	106a	0.3722	7.26
96a	-6.0251	107a	0.6354	4.58
96a	-6.0251	108a	0.6939	2.25

68 singlet∆E (eV): 6.30Osc. strength : 1.60E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-7.2673	101a	-0.2160	7.72
90a	-7.2673	102a	-0.1383	3.83
91a	-7.0670	100a	-0.3915	1.1
91a	-7.0670	101a	-0.2160	28.74
91a	-7.0670	102a	-0.1383	20.65
91a	-7.0670	103a	-0.0983	10.72
92a	-6.9911	101a	-0.2160	3.64
95a	-6.5124	104a	0.1040	1.18
95a	-6.5124	105a	0.2613	3.32
95a	-6.5124	106a	0.3722	3.89

69 singlet∆E (eV): 6.32Osc. strength : 2.44E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3456	101a	-0.2160	5.3
89a	-7.3456	102a	-0.1383	2.81
90a	-7.2673	105a	0.2613	1.45
91a	-7.0670	101a	-0.2160	1.43
91a	-7.0670	102a	-0.1383	3.74
91a	-7.0670	103a	-0.0983	3.12
91a	-7.0670	104a	0.1040	4.38
92a	-6.9911	101a	-0.2160	1.12
92a	-6.9911	102a	-0.1383	2.07
92a	-6.9911	103a	-0.0983	1.66

Warning: Σc²_i < 50 %

70 singlet∆E (eV): 6.33Osc. strength : 5.88E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.6770	104a	0.1040	2.46
93a	-6.6770	105a	0.2613	2.74
93a	-6.6770	107a	0.6354	9.03
93a	-6.6770	108a	0.6939	1.24
93a	-6.6770	111a	0.9293	1.9
93a	-6.6770	112a	0.9824	7.57
93a	-6.6770	113a	1.0089	1.73
94a	-6.6575	104a	0.1040	8.94
94a	-6.6575	105a	0.2613	10.64
94a	-6.6575	106a	0.3722	11.55

71 singlet∆E (eV): 6.34Osc. strength : 1.05E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.6770	104a	0.1040	9.02
93a	-6.6770	105a	0.2613	4.88
93a	-6.6770	106a	0.3722	12.87
93a	-6.6770	108a	0.6939	2.01
93a	-6.6770	109a	0.7686	3.78
93a	-6.6770	110a	0.8247	1.1
93a	-6.6770	111a	0.9293	14.83
93a	-6.6770	112a	0.9824	1.86
94a	-6.6575	106a	0.3722	2.72
94a	-6.6575	107a	0.6354	6.53

72 singlet∆E (eV): 6.36Osc. strength : 7.93E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3456	101a	-0.2160	1.36
89a	-7.3456	102a	-0.1383	3.67
89a	-7.3456	103a	-0.0983	2.93
89a	-7.3456	104a	0.1040	1.68
89a	-7.3456	105a	0.2613	1.7
90a	-7.2673	101a	-0.2160	13.92
90a	-7.2673	102a	-0.1383	22.3
90a	-7.2673	103a	-0.0983	9.72
90a	-7.2673	105a	0.2613	9.27
90a	-7.2673	106a	0.3722	1.65

73 singlet∆E (eV): 6.37Osc. strength : 3.01E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.6770	104a	0.1040	1.75
93a	-6.6770	105a	0.2613	17.92
93a	-6.6770	106a	0.3722	3.15
93a	-6.6770	107a	0.6354	1.3
93a	-6.6770	108a	0.6939	7.72
93a	-6.6770	111a	0.9293	5.11
93a	-6.6770	112a	0.9824	4.69
94a	-6.6575	104a	0.1040	1.58
94a	-6.6575	105a	0.2613	20.68
94a	-6.6575	106a	0.3722	4.55

74 singlet∆E (eV): 6.38Osc. strength : 4.38E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.2959	97a	-1.0647	2.76
89a	-7.3456	101a	-0.2160	1.38
89a	-7.3456	102a	-0.1383	1.25
90a	-7.2673	102a	-0.1383	3.6
90a	-7.2673	103a	-0.0983	5.77
91a	-7.0670	102a	-0.1383	19.95
91a	-7.0670	103a	-0.0983	50.19
92a	-6.9911	101a	-0.2160	1.48
92a	-6.9911	102a	-0.1383	2.42

75 singlet∆E (eV): 6.39Osc. strength : 8.46E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.2959	97a	-1.0647	4.58
93a	-6.6770	105a	0.2613	10.73
93a	-6.6770	106a	0.3722	14.47
93a	-6.6770	109a	0.7686	4.49
93a	-6.6770	111a	0.9293	5.55
93a	-6.6770	112a	0.9824	3.87
94a	-6.6575	105a	0.2613	3.85
94a	-6.6575	106a	0.3722	12.99
94a	-6.6575	109a	0.7686	8.74
94a	-6.6575	110a	0.8247	1.08

76 singlet∆E (eV): 6.41Osc. strength : 1.88E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	98a	-0.8462	2.55
86a	-8.2959	97a	-1.0647	39.27
88a	-8.1221	98a	-0.8462	1.77
89a	-7.3456	100a	-0.3915	14.51
89a	-7.3456	101a	-0.2160	1.82
90a	-7.2673	102a	-0.1383	4.74
91a	-7.0670	103a	-0.0983	1.45
92a	-6.9911	102a	-0.1383	1.17
93a	-6.6770	104a	0.1040	1.35
94a	-6.6575	105a	0.2613	1.4

77 singlet∆E (eV): 6.43Osc. strength : 9.40E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.2959	97a	-1.0647	4.83
89a	-7.3456	101a	-0.2160	51.76
89a	-7.3456	102a	-0.1383	12.41
89a	-7.3456	103a	-0.0983	2.64
90a	-7.2673	101a	-0.2160	6.11
90a	-7.2673	102a	-0.1383	4.81
91a	-7.0670	104a	0.1040	1.5
94a	-6.6575	106a	0.3722	2.22
95a	-6.5124	101a	-0.2160	2.68

78 singlet∆E (eV): 6.46Osc. strength : 1.84E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3456	101a	-0.2160	1.13
89a	-7.3456	102a	-0.1383	1.41
92a	-6.9911	104a	0.1040	2.02
92a	-6.9911	105a	0.2613	1.06
93a	-6.6770	104a	0.1040	2.71
93a	-6.6770	105a	0.2613	1.41
93a	-6.6770	109a	0.7686	2.22
93a	-6.6770	111a	0.9293	4.81
94a	-6.6575	105a	0.2613	33.16
94a	-6.6575	106a	0.3722	30.9

79 singlet∆E (eV): 6.47Osc. strength : 1.80E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.9911	102a	-0.1383	1.02
92a	-6.9911	104a	0.1040	3.13
92a	-6.9911	105a	0.2613	3.33
93a	-6.6770	105a	0.2613	29.57
93a	-6.6770	106a	0.3722	30.81
93a	-6.6770	108a	0.6939	1.41
93a	-6.6770	110a	0.8247	2.96
93a	-6.6770	112a	0.9824	1.12
93a	-6.6770	114a	1.2250	1.46
94a	-6.6575	104a	0.1040	2.84

80 singlet∆E (eV): 6.47Osc. strength : 5.98E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.2959	97a	-1.0647	1.24
91a	-7.0670	106a	0.3722	3.72
92a	-6.9911	104a	0.1040	26.33
92a	-6.9911	105a	0.2613	7.91
94a	-6.6575	105a	0.2613	1.21
95a	-6.5124	107a	0.6354	18.26
95a	-6.5124	108a	0.6939	2.27
95a	-6.5124	109a	0.7686	7
96a	-6.0251	110a	0.8247	1.46
96a	-6.0251	114a	1.2250	11.12

81 singlet∆E (eV): 6.49Osc. strength : 5.38E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3456	103a	-0.0983	1.52
90a	-7.2673	103a	-0.0983	3.99
91a	-7.0670	103a	-0.0983	2.04
91a	-7.0670	104a	0.1040	1.48
91a	-7.0670	105a	0.2613	2.09
91a	-7.0670	106a	0.3722	3.21
92a	-6.9911	104a	0.1040	22.29
92a	-6.9911	105a	0.2613	11
92a	-6.9911	106a	0.3722	1.26
92a	-6.9911	108a	0.6939	1.02

Warning: Σc²_i < 50 %

82 singlet∆E (eV): 6.52Osc. strength : 8.78E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.2959	97a	-1.0647	1.68
87a	-8.2160	97a	-1.0647	5.58
87a	-8.2160	98a	-0.8462	1.75
88a	-8.1221	97a	-1.0647	12.11
88a	-8.1221	98a	-0.8462	29.95
88a	-8.1221	100a	-0.3915	1.86
92a	-6.9911	102a	-0.1383	1.08
92a	-6.9911	104a	0.1040	10.39
92a	-6.9911	105a	0.2613	16.16
93a	-6.6770	105a	0.2613	2.18

83 singlet∆E (eV): 6.52Osc. strength : 2.51E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.2959	97a	-1.0647	1.39
87a	-8.2160	97a	-1.0647	4.12
87a	-8.2160	98a	-0.8462	1.11
88a	-8.1221	97a	-1.0647	9.09
88a	-8.1221	98a	-0.8462	23.68
88a	-8.1221	100a	-0.3915	1.52
89a	-7.3456	102a	-0.1383	2.22
89a	-7.3456	103a	-0.0983	3.01
90a	-7.2673	103a	-0.0983	1.01
92a	-6.9911	102a	-0.1383	1.47

Warning: Σc²_i < 50 %

84 singlet∆E (eV): 6.52Osc. strength : 2.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.1221	98a	-0.8462	1.09
89a	-7.3456	102a	-0.1383	27.69
89a	-7.3456	103a	-0.0983	31.31
90a	-7.2673	101a	-0.2160	2.48
90a	-7.2673	102a	-0.1383	2.17
90a	-7.2673	103a	-0.0983	12.84
92a	-6.9911	102a	-0.1383	1.43
92a	-6.9911	105a	0.2613	5.39
95a	-6.5124	102a	-0.1383	1.92
95a	-6.5124	103a	-0.0983	2

85 singlet∆E (eV): 6.56Osc. strength : 7.37E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	97a	-1.0647	1.06
86a	-8.2959	97a	-1.0647	2.27
89a	-7.3456	103a	-0.0983	2.3
92a	-6.9911	104a	0.1040	1.8
92a	-6.9911	105a	0.2613	7.71
94a	-6.6575	106a	0.3722	1.74
95a	-6.5124	107a	0.6354	15.56
95a	-6.5124	108a	0.6939	5.22
95a	-6.5124	111a	0.9293	2.11
95a	-6.5124	115a	1.2675	1.05

Warning: Σc²_i < 50 %

86 singlet∆E (eV): 6.59Osc. strength : 3.39E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-8.2160	98a	-0.8462	1.06
89a	-7.3456	101a	-0.2160	2.26
89a	-7.3456	102a	-0.1383	4.48
89a	-7.3456	103a	-0.0983	3.67
90a	-7.2673	102a	-0.1383	1.14
95a	-6.5124	107a	0.6354	18.43
95a	-6.5124	108a	0.6939	32.16
95a	-6.5124	109a	0.7686	7.13
95a	-6.5124	112a	0.9824	2.95
95a	-6.5124	113a	1.0089	4.79

87 singlet∆E (eV): 6.60Osc. strength : 1.69E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.2959	97a	-1.0647	1.08
87a	-8.2160	97a	-1.0647	17.1
87a	-8.2160	98a	-0.8462	66.61
87a	-8.2160	100a	-0.3915	4.16
88a	-8.1221	97a	-1.0647	3.53
88a	-8.1221	98a	-0.8462	1.27
88a	-8.1221	100a	-0.3915	1.6

88 singlet∆E (eV): 6.62Osc. strength : 9.57E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	97a	-1.0647	1.95
86a	-8.2959	98a	-0.8462	1.99
89a	-7.3456	103a	-0.0983	3.06
91a	-7.0670	104a	0.1040	3.98
92a	-6.9911	106a	0.3722	3.5
95a	-6.5124	109a	0.7686	2.36
95a	-6.5124	110a	0.8247	10.83
95a	-6.5124	111a	0.9293	1.64
95a	-6.5124	112a	0.9824	2.85
95a	-6.5124	113a	1.0089	7.33

Warning: Σc²_i < 50 %

89 singlet∆E (eV): 6.65Osc. strength : 2.90E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3456	101a	-0.2160	2.07
89a	-7.3456	102a	-0.1383	9.57
89a	-7.3456	103a	-0.0983	9.7
90a	-7.2673	103a	-0.0983	1.52
90a	-7.2673	104a	0.1040	5.26
91a	-7.0670	103a	-0.0983	1.36
91a	-7.0670	104a	0.1040	38.78
95a	-6.5124	108a	0.6939	4.04
95a	-6.5124	109a	0.7686	1.1
95a	-6.5124	113a	1.0089	1.73

90 singlet∆E (eV): 6.67Osc. strength : 5.05E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3456	104a	0.1040	1.05
91a	-7.0670	104a	0.1040	2.16
91a	-7.0670	105a	0.2613	1.69
91a	-7.0670	106a	0.3722	1.19
92a	-6.9911	104a	0.1040	2.86
92a	-6.9911	106a	0.3722	3.17
95a	-6.5124	107a	0.6354	11.28
95a	-6.5124	108a	0.6939	17.73
95a	-6.5124	109a	0.7686	6.66
95a	-6.5124	112a	0.9824	3.4

91 singlet∆E (eV): 6.68Osc. strength : 4.13E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.9911	105a	0.2613	1.46
92a	-6.9911	106a	0.3722	46.87
92a	-6.9911	110a	0.8247	2.96
93a	-6.6770	105a	0.2613	1.19
93a	-6.6770	107a	0.6354	2.5
93a	-6.6770	109a	0.7686	1.73
94a	-6.6575	107a	0.6354	1.13
95a	-6.5124	109a	0.7686	3.17
95a	-6.5124	112a	0.9824	1.96
96a	-6.0251	112a	0.9824	1.28

92 singlet∆E (eV): 6.70Osc. strength : 4.70E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	97a	-1.0647	10.59
86a	-8.2959	98a	-0.8462	12.11
86a	-8.2959	99a	-0.6349	5.21
89a	-7.3456	99a	-0.6349	2.62
89a	-7.3456	101a	-0.2160	1.54
89a	-7.3456	102a	-0.1383	2.6
89a	-7.3456	104a	0.1040	1.7
90a	-7.2673	101a	-0.2160	1.14
90a	-7.2673	104a	0.1040	1.94
91a	-7.0670	100a	-0.3915	1.14

Warning: Σc²_i < 50 %

93 singlet∆E (eV): 6.71Osc. strength : 1.47E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	97a	-1.0647	1.97
86a	-8.2959	98a	-0.8462	3.53
86a	-8.2959	99a	-0.6349	3.46
89a	-7.3456	103a	-0.0983	4.99
90a	-7.2673	101a	-0.2160	1.93
90a	-7.2673	103a	-0.0983	7.98
90a	-7.2673	106a	0.3722	2.63
91a	-7.0670	106a	0.3722	14.79
92a	-6.9911	102a	-0.1383	3.4
92a	-6.9911	103a	-0.0983	2.49

Warning: Σc²_i < 50 %

94 singlet∆E (eV): 6.72Osc. strength : 1.20E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3456	103a	-0.0983	3.05
89a	-7.3456	104a	0.1040	2.56
90a	-7.2673	101a	-0.2160	4.94
90a	-7.2673	103a	-0.0983	1.29
90a	-7.2673	106a	0.3722	3.69
91a	-7.0670	105a	0.2613	3.97
91a	-7.0670	106a	0.3722	3.3
92a	-6.9911	102a	-0.1383	2.09
92a	-6.9911	103a	-0.0983	3.23
92a	-6.9911	106a	0.3722	9.88

Warning: Σc²_i < 50 %

95 singlet∆E (eV): 6.74Osc. strength : 1.56E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-7.2673	101a	-0.2160	1.62
90a	-7.2673	102a	-0.1383	5.25
90a	-7.2673	104a	0.1040	13.43
90a	-7.2673	105a	0.2613	5.16
91a	-7.0670	105a	0.2613	6.94
93a	-6.6770	105a	0.2613	1.65
93a	-6.6770	106a	0.3722	1.89
94a	-6.6575	107a	0.6354	8.79
94a	-6.6575	109a	0.7686	1.28
95a	-6.5124	107a	0.6354	1.07

Warning: Σc²_i < 50 %

96 singlet∆E (eV): 6.75Osc. strength : 1.02E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	97a	-1.0647	7.71
86a	-8.2959	99a	-0.6349	3.39
88a	-8.1221	100a	-0.3915	2.01
90a	-7.2673	102a	-0.1383	1.04
90a	-7.2673	104a	0.1040	7.05
92a	-6.9911	106a	0.3722	1.21
93a	-6.6770	107a	0.6354	17.06
93a	-6.6770	109a	0.7686	2.06
93a	-6.6770	113a	1.0089	1.06
94a	-6.6575	105a	0.2613	4.51

Warning: Σc²_i < 50 %

97 singlet∆E (eV): 6.75Osc. strength : 8.84E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	97a	-1.0647	1.87
89a	-7.3456	102a	-0.1383	1.51
89a	-7.3456	103a	-0.0983	4.36
89a	-7.3456	104a	0.1040	2.2
89a	-7.3456	105a	0.2613	2.39
90a	-7.2673	102a	-0.1383	4.24
90a	-7.2673	103a	-0.0983	6.06
90a	-7.2673	105a	0.2613	13.62
90a	-7.2673	106a	0.3722	3.9
91a	-7.0670	105a	0.2613	22.39

98 singlet∆E (eV): 6.76Osc. strength : 5.73E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.2959	98a	-0.8462	1.63
86a	-8.2959	99a	-0.6349	1.12
89a	-7.3456	103a	-0.0983	1.6
89a	-7.3456	104a	0.1040	1.57
91a	-7.0670	111a	0.9293	4.69
92a	-6.9911	106a	0.3722	1.99
93a	-6.6770	107a	0.6354	1.44
95a	-6.5124	107a	0.6354	1.1
95a	-6.5124	110a	0.8247	11.94
95a	-6.5124	112a	0.9824	20.76

Warning: Σc²_i < 50 %

99 singlet∆E (eV): 6.77Osc. strength : 5.03E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3456	102a	-0.1383	1.53
89a	-7.3456	106a	0.3722	1.88
90a	-7.2673	101a	-0.2160	1.32
90a	-7.2673	104a	0.1040	13.57
90a	-7.2673	105a	0.2613	5.19
91a	-7.0670	105a	0.2613	2.02
91a	-7.0670	106a	0.3722	1.58
91a	-7.0670	108a	0.6939	1.12
92a	-6.9911	105a	0.2613	2.75
92a	-6.9911	106a	0.3722	5.25

Warning: Σc²_i < 50 %

100 singlet∆E (eV): 6.77Osc. strength : 7.27E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	97a	-1.0647	2.38
89a	-7.3456	103a	-0.0983	2.92
89a	-7.3456	104a	0.1040	1.97
89a	-7.3456	105a	0.2613	1.11
90a	-7.2673	104a	0.1040	22.95
91a	-7.0670	104a	0.1040	1.29
91a	-7.0670	107a	0.6354	4.3
92a	-6.9911	105a	0.2613	1.08
94a	-6.6575	108a	0.6939	2.24
95a	-6.5124	109a	0.7686	4.4

Warning: Σc²_i < 50 %

101 singlet∆E (eV): 6.78Osc. strength : 4.82E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	97a	-1.0647	19.62
86a	-8.2959	98a	-0.8462	13.22
86a	-8.2959	99a	-0.6349	8.94
87a	-8.2160	99a	-0.6349	2.6
88a	-8.1221	99a	-0.6349	3.99
88a	-8.1221	100a	-0.3915	7.15
89a	-7.3456	104a	0.1040	5.85
90a	-7.2673	104a	0.1040	2.65
91a	-7.0670	107a	0.6354	1.35
93a	-6.6770	107a	0.6354	7.86

102 singlet∆E (eV): 6.79Osc. strength : 5.86E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.2959	98a	-0.8462	9.43
86a	-8.2959	99a	-0.6349	4.37
88a	-8.1221	99a	-0.6349	1.48
88a	-8.1221	100a	-0.3915	1
89a	-7.3456	105a	0.2613	1.13
89a	-7.3456	107a	0.6354	1.01
90a	-7.2673	104a	0.1040	5.18
90a	-7.2673	105a	0.2613	2.62
91a	-7.0670	105a	0.2613	2.28
91a	-7.0670	106a	0.3722	5.7

Warning: Σc²_i < 50 %

103 singlet∆E (eV): 6.79Osc. strength : 8.11E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	97a	-1.0647	1.79
86a	-8.2959	98a	-0.8462	3.99
88a	-8.1221	100a	-0.3915	1.1
89a	-7.3456	104a	0.1040	40.02
90a	-7.2673	103a	-0.0983	1.09
90a	-7.2673	108a	0.6939	1.13
91a	-7.0670	102a	-0.1383	2.41
91a	-7.0670	103a	-0.0983	1.36
91a	-7.0670	106a	0.3722	4.55
91a	-7.0670	112a	0.9824	1.11

104 singlet∆E (eV): 6.80Osc. strength : 3.17E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	97a	-1.0647	1.46
86a	-8.2959	98a	-0.8462	2.16
89a	-7.3456	107a	0.6354	1.15
89a	-7.3456	109a	0.7686	1.19
90a	-7.2673	105a	0.2613	8.42
90a	-7.2673	106a	0.3722	1.87
91a	-7.0670	105a	0.2613	8.86
91a	-7.0670	106a	0.3722	18.95
93a	-6.6770	109a	0.7686	1.11
94a	-6.6575	107a	0.6354	1.32

Warning: Σc²_i < 50 %

105 singlet∆E (eV): 6.81Osc. strength : 7.73E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-8.2160	99a	-0.6349	1.31
88a	-8.1221	99a	-0.6349	5.78
88a	-8.1221	100a	-0.3915	6.42
91a	-7.0670	106a	0.3722	2.12
93a	-6.6770	104a	0.1040	2.54
93a	-6.6770	105a	0.2613	1.18
93a	-6.6770	107a	0.6354	3.12
93a	-6.6770	109a	0.7686	2.11
93a	-6.6770	113a	1.0089	1.35
93a	-6.6770	116a	1.3070	1.41

Warning: Σc²_i < 50 %

106 singlet∆E (eV): 6.81Osc. strength : 9.20E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	97a	-1.0647	14.52
86a	-8.2959	98a	-0.8462	2.65
87a	-8.2160	99a	-0.6349	4.32
87a	-8.2160	100a	-0.3915	2.61
88a	-8.1221	99a	-0.6349	20.17
88a	-8.1221	100a	-0.3915	21.2
88a	-8.1221	101a	-0.2160	1.11
93a	-6.6770	108a	0.6939	1.48
94a	-6.6575	108a	0.6939	7.82
94a	-6.6575	110a	0.8247	1.82

107 singlet∆E (eV): 6.82Osc. strength : 4.90E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	97a	-1.0647	1.26
89a	-7.3456	104a	0.1040	5.26
93a	-6.6770	107a	0.6354	4.54
93a	-6.6770	108a	0.6939	31.21
93a	-6.6770	109a	0.7686	2.22
93a	-6.6770	110a	0.8247	2.85
93a	-6.6770	111a	0.9293	2.42
93a	-6.6770	112a	0.9824	5.99
93a	-6.6770	113a	1.0089	6.6
94a	-6.6575	104a	0.1040	2.99

108 singlet∆E (eV): 6.84Osc. strength : 2.92E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.2959	99a	-0.6349	1.46
89a	-7.3456	105a	0.2613	5.39
89a	-7.3456	106a	0.3722	13.68
90a	-7.2673	105a	0.2613	6.13
90a	-7.2673	106a	0.3722	2.43
90a	-7.2673	107a	0.6354	1.24
91a	-7.0670	105a	0.2613	1.17
91a	-7.0670	107a	0.6354	7.04
91a	-7.0670	109a	0.7686	4.44
94a	-6.6575	109a	0.7686	1.5

Warning: Σc²_i < 50 %

109 singlet∆E (eV): 6.85Osc. strength : 1.81E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3456	104a	0.1040	1.03
89a	-7.3456	106a	0.3722	3.35
90a	-7.2673	105a	0.2613	1.93
90a	-7.2673	106a	0.3722	1.29
91a	-7.0670	107a	0.6354	1.91
91a	-7.0670	109a	0.7686	1.13
92a	-6.9911	105a	0.2613	1.51
92a	-6.9911	110a	0.8247	1.16
93a	-6.6770	106a	0.3722	1.88
93a	-6.6770	109a	0.7686	2.79

Warning: Σc²_i < 50 %

110 singlet∆E (eV): 6.86Osc. strength : 5.89E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	97a	-1.0647	1.15
86a	-8.2959	98a	-0.8462	3.13
86a	-8.2959	99a	-0.6349	6.01
89a	-7.3456	105a	0.2613	1.54
89a	-7.3456	106a	0.3722	1.37
91a	-7.0670	106a	0.3722	1.54
91a	-7.0670	107a	0.6354	1.23
92a	-6.9911	106a	0.3722	2.03
93a	-6.6770	106a	0.3722	3.82
93a	-6.6770	108a	0.6939	5.88

Warning: Σc²_i < 50 %

111 singlet∆E (eV): 6.88Osc. strength : 3.08E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	97a	-1.0647	2.48
85a	-8.4878	98a	-0.8462	1.4
86a	-8.2959	98a	-0.8462	10.95
86a	-8.2959	99a	-0.6349	10.5
87a	-8.2160	99a	-0.6349	5.96
87a	-8.2160	100a	-0.3915	20.31
87a	-8.2160	101a	-0.2160	1.87
87a	-8.2160	103a	-0.0983	1.64
88a	-8.1221	99a	-0.6349	3.05
90a	-7.2673	102a	-0.1383	2.37

112 singlet∆E (eV): 6.88Osc. strength : 5.73E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	98a	-0.8462	3.8
86a	-8.2959	99a	-0.6349	4.15
87a	-8.2160	99a	-0.6349	1.18
87a	-8.2160	100a	-0.3915	3.48
89a	-7.3456	105a	0.2613	1.39
91a	-7.0670	106a	0.3722	1.04
93a	-6.6770	106a	0.3722	1.23
93a	-6.6770	109a	0.7686	20.6
93a	-6.6770	110a	0.8247	3.31
93a	-6.6770	111a	0.9293	2.55

Warning: Σc²_i < 50 %

113 singlet∆E (eV): 6.91Osc. strength : 2.27E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	98a	-0.8462	5.26
85a	-8.4878	99a	-0.6349	1.03
86a	-8.2959	98a	-0.8462	4.77
86a	-8.2959	99a	-0.6349	9.8
87a	-8.2160	99a	-0.6349	11.34
87a	-8.2160	100a	-0.3915	29.22
87a	-8.2160	101a	-0.2160	1.29
88a	-8.1221	100a	-0.3915	3.13
89a	-7.3456	104a	0.1040	1.07
89a	-7.3456	106a	0.3722	1.42

114 singlet∆E (eV): 6.92Osc. strength : 3.44E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	97a	-1.0647	1.58
85a	-8.4878	98a	-0.8462	19.68
85a	-8.4878	99a	-0.6349	3.03
86a	-8.2959	97a	-1.0647	1.56
86a	-8.2959	98a	-0.8462	2.38
86a	-8.2959	99a	-0.6349	17.85
87a	-8.2160	99a	-0.6349	1.44
87a	-8.2160	100a	-0.3915	5.47
89a	-7.3456	104a	0.1040	4.38
90a	-7.2673	102a	-0.1383	1.47

115 singlet∆E (eV): 6.92Osc. strength : 2.69E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	98a	-0.8462	28.93
86a	-8.2959	97a	-1.0647	3.94
86a	-8.2959	98a	-0.8462	1.44
86a	-8.2959	99a	-0.6349	7.86
87a	-8.2160	100a	-0.3915	1.37
87a	-8.2160	101a	-0.2160	6.84
87a	-8.2160	103a	-0.0983	1.39
88a	-8.1221	101a	-0.2160	1.68
89a	-7.3456	102a	-0.1383	2.3
89a	-7.3456	104a	0.1040	1.59

116 singlet∆E (eV): 6.92Osc. strength : 1.49E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	98a	-0.8462	11.78
85a	-8.4878	99a	-0.6349	4.76
86a	-8.2959	98a	-0.8462	1.2
87a	-8.2160	101a	-0.2160	2.16
89a	-7.3456	104a	0.1040	3.04
89a	-7.3456	105a	0.2613	8.48
90a	-7.2673	102a	-0.1383	1.54
90a	-7.2673	103a	-0.0983	3.57
90a	-7.2673	105a	0.2613	5.94
90a	-7.2673	106a	0.3722	1.77

Warning: Σc²_i < 50 %

117 singlet∆E (eV): 6.95Osc. strength : 3.77E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.9911	108a	0.6939	2.76
93a	-6.6770	109a	0.7686	3.73
93a	-6.6770	117a	1.5997	1.58
93a	-6.6770	118a	1.6358	3.35
93a	-6.6770	120a	1.8934	1.49
94a	-6.6575	105a	0.2613	1.9
94a	-6.6575	106a	0.3722	1.3
94a	-6.6575	107a	0.6354	1.96
94a	-6.6575	108a	0.6939	2.6
94a	-6.6575	109a	0.7686	2.47

Warning: Σc²_i < 50 %

118 singlet∆E (eV): 6.97Osc. strength : 6.38E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.9911	108a	0.6939	8.21
92a	-6.9911	110a	0.8247	1.78
93a	-6.6770	105a	0.2613	1.29
93a	-6.6770	107a	0.6354	1.02
93a	-6.6770	108a	0.6939	2.92
93a	-6.6770	109a	0.7686	1.18
93a	-6.6770	110a	0.8247	1.36
93a	-6.6770	111a	0.9293	1.18
93a	-6.6770	112a	0.9824	13.45
93a	-6.6770	113a	1.0089	39.8

119 singlet∆E (eV): 6.98Osc. strength : 1.03E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-7.0670	105a	0.2613	1.47
92a	-6.9911	104a	0.1040	2.92
92a	-6.9911	107a	0.6354	39.3
92a	-6.9911	108a	0.6939	13.63
92a	-6.9911	109a	0.7686	5.03
92a	-6.9911	111a	0.9293	1.84
93a	-6.6770	109a	0.7686	2.31
93a	-6.6770	110a	0.8247	6.87
94a	-6.6575	107a	0.6354	1.45
94a	-6.6575	108a	0.6939	1.09

120 singlet∆E (eV): 7.00Osc. strength : 3.30E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3456	105a	0.2613	8.47
89a	-7.3456	106a	0.3722	4.3
90a	-7.2673	102a	-0.1383	1.33
90a	-7.2673	104a	0.1040	1.75
90a	-7.2673	105a	0.2613	1.14
91a	-7.0670	107a	0.6354	1.11
91a	-7.0670	109a	0.7686	1.31
92a	-6.9911	108a	0.6939	10.84
92a	-6.9911	112a	0.9824	2.2
93a	-6.6770	108a	0.6939	1.95

Warning: Σc²_i < 50 %

121 singlet∆E (eV): 7.00Osc. strength : 7.20E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	98a	-0.8462	2.91
85a	-8.4878	99a	-0.6349	1.32
89a	-7.3456	105a	0.2613	11.65
89a	-7.3456	106a	0.3722	2.08
90a	-7.2673	102a	-0.1383	1.16
90a	-7.2673	104a	0.1040	1.39
90a	-7.2673	105a	0.2613	1.84
91a	-7.0670	108a	0.6939	1.44
92a	-6.9911	108a	0.6939	4.08
92a	-6.9911	109a	0.7686	3.89

Warning: Σc²_i < 50 %

122 singlet∆E (eV): 7.01Osc. strength : 1.48E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	99a	-0.6349	1.34
89a	-7.3456	105a	0.2613	4.4
92a	-6.9911	108a	0.6939	7.12
92a	-6.9911	109a	0.7686	1.32
92a	-6.9911	110a	0.8247	3.77
93a	-6.6770	107a	0.6354	5.6
93a	-6.6770	108a	0.6939	4.49
93a	-6.6770	109a	0.7686	2.26
93a	-6.6770	110a	0.8247	13.27
93a	-6.6770	113a	1.0089	4.3

Warning: Σc²_i < 50 %

123 singlet∆E (eV): 7.03Osc. strength : 2.50E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	99a	-0.6349	8.37
89a	-7.3456	105a	0.2613	2.99
89a	-7.3456	106a	0.3722	5.72
90a	-7.2673	106a	0.3722	2.3
91a	-7.0670	108a	0.6939	2.79
92a	-6.9911	108a	0.6939	7.28
92a	-6.9911	109a	0.7686	1.52
92a	-6.9911	110a	0.8247	1.62
92a	-6.9911	112a	0.9824	1.18
93a	-6.6770	109a	0.7686	1.8

Warning: Σc²_i < 50 %

124 singlet∆E (eV): 7.04Osc. strength : 2.00E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-8.2160	101a	-0.2160	4.47
87a	-8.2160	102a	-0.1383	2.45
88a	-8.1221	101a	-0.2160	2.57
90a	-7.2673	106a	0.3722	2.94
92a	-6.9911	107a	0.6354	2.14
92a	-6.9911	108a	0.6939	1.69
92a	-6.9911	110a	0.8247	2.04
92a	-6.9911	112a	0.9824	1.47
93a	-6.6770	107a	0.6354	2.19
93a	-6.6770	109a	0.7686	1.01

Warning: Σc²_i < 50 %

125 singlet∆E (eV): 7.06Osc. strength : 2.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	99a	-0.6349	5.86
87a	-8.2160	102a	-0.1383	1.17
87a	-8.2160	103a	-0.0983	1.41
90a	-7.2673	106a	0.3722	2.5
92a	-6.9911	107a	0.6354	20.49
92a	-6.9911	108a	0.6939	1.05
92a	-6.9911	109a	0.7686	2.8
92a	-6.9911	112a	0.9824	3.13
93a	-6.6770	107a	0.6354	2.69
93a	-6.6770	109a	0.7686	5.86

Warning: Σc²_i < 50 %

126 singlet∆E (eV): 7.06Osc. strength : 7.84E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	99a	-0.6349	7.27
87a	-8.2160	99a	-0.6349	1.06
87a	-8.2160	101a	-0.2160	7.02
87a	-8.2160	102a	-0.1383	11.55
88a	-8.1221	101a	-0.2160	21.16
89a	-7.3456	106a	0.3722	2.05
90a	-7.2673	105a	0.2613	1.11
90a	-7.2673	106a	0.3722	10.82
92a	-6.9911	103a	-0.0983	1.27
95a	-6.5124	115a	1.2675	1.59

127 singlet∆E (eV): 7.07Osc. strength : 8.14E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	98a	-0.8462	2.32
85a	-8.4878	99a	-0.6349	34.93
86a	-8.2959	100a	-0.3915	1.63
87a	-8.2160	101a	-0.2160	4.61
87a	-8.2160	102a	-0.1383	2.34
87a	-8.2160	103a	-0.0983	3.44
88a	-8.1221	102a	-0.1383	3.63
89a	-7.3456	105a	0.2613	4.49
90a	-7.2673	106a	0.3722	7.53
95a	-6.5124	113a	1.0089	1.1

128 singlet∆E (eV): 7.09Osc. strength : 3.96E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	99a	-0.6349	2.91
87a	-8.2160	103a	-0.0983	1.58
88a	-8.1221	101a	-0.2160	27.06
88a	-8.1221	102a	-0.1383	4.66
89a	-7.3456	106a	0.3722	2.7
90a	-7.2673	106a	0.3722	8.13
91a	-7.0670	108a	0.6939	1.04
92a	-6.9911	107a	0.6354	1.03
92a	-6.9911	108a	0.6939	1.91
92a	-6.9911	109a	0.7686	1.04

129 singlet∆E (eV): 7.12Osc. strength : 1.58E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	99a	-0.6349	1.23
87a	-8.2160	101a	-0.2160	1.58
89a	-7.3456	106a	0.3722	1.55
91a	-7.0670	107a	0.6354	2.35
92a	-6.9911	106a	0.3722	1.45
92a	-6.9911	107a	0.6354	6.81
92a	-6.9911	108a	0.6939	7.25
92a	-6.9911	109a	0.7686	18.73
92a	-6.9911	110a	0.8247	18.93
92a	-6.9911	111a	0.9293	2.54

130 singlet∆E (eV): 7.12Osc. strength : 1.63E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	99a	-0.6349	9.42
86a	-8.2959	100a	-0.3915	9.37
87a	-8.2160	101a	-0.2160	1.35
87a	-8.2160	102a	-0.1383	1.82
87a	-8.2160	103a	-0.0983	1.34
88a	-8.1221	101a	-0.2160	3.93
88a	-8.1221	102a	-0.1383	8.07
89a	-7.3456	105a	0.2613	3.85
89a	-7.3456	106a	0.3722	13.97
91a	-7.0670	107a	0.6354	6.74

131 singlet∆E (eV): 7.12Osc. strength : 1.47E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	99a	-0.6349	3.96
86a	-8.2959	100a	-0.3915	3.55
87a	-8.2160	103a	-0.0983	1.02
88a	-8.1221	101a	-0.2160	5.43
88a	-8.1221	102a	-0.1383	2.01
89a	-7.3456	104a	0.1040	1.08
89a	-7.3456	105a	0.2613	12.27
89a	-7.3456	111a	0.9293	1.07
90a	-7.2673	105a	0.2613	1.33
91a	-7.0670	107a	0.6354	13.38

Warning: Σc²_i < 50 %

132 singlet∆E (eV): 7.14Osc. strength : 9.83E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.2959	100a	-0.3915	3.26
89a	-7.3456	104a	0.1040	3.42
89a	-7.3456	106a	0.3722	1.99
91a	-7.0670	107a	0.6354	16.31
91a	-7.0670	108a	0.6939	15.25
91a	-7.0670	109a	0.7686	11.76
91a	-7.0670	111a	0.9293	1.06
92a	-6.9911	107a	0.6354	1.01
92a	-6.9911	108a	0.6939	3.08
95a	-6.5124	112a	0.9824	5.22

133 singlet∆E (eV): 7.14Osc. strength : 2.33E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	99a	-0.6349	2.14
85a	-8.4878	100a	-0.3915	1.06
86a	-8.2959	100a	-0.3915	53.68
87a	-8.2160	102a	-0.1383	1.83
88a	-8.1221	101a	-0.2160	7.03
89a	-7.3456	106a	0.3722	6.16
91a	-7.0670	107a	0.6354	1.01
92a	-6.9911	109a	0.7686	1.38
92a	-6.9911	110a	0.8247	5.87
95a	-6.5124	114a	1.2250	1.21

134 singlet∆E (eV): 7.16Osc. strength : 3.76E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-8.2160	101a	-0.2160	2.48
88a	-8.1221	101a	-0.2160	1.72
88a	-8.1221	102a	-0.1383	7.79
89a	-7.3456	105a	0.2613	5.17
90a	-7.2673	104a	0.1040	3.61
90a	-7.2673	106a	0.3722	4.35
90a	-7.2673	107a	0.6354	4.82
90a	-7.2673	108a	0.6939	6.4
90a	-7.2673	109a	0.7686	1.72
91a	-7.0670	107a	0.6354	4.81

Warning: Σc²_i < 50 %

135 singlet∆E (eV): 7.18Osc. strength : 9.78E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.2959	100a	-0.3915	9.04
88a	-8.1221	102a	-0.1383	7.1
90a	-7.2673	104a	0.1040	1.82
90a	-7.2673	106a	0.3722	1.42
90a	-7.2673	107a	0.6354	6.13
90a	-7.2673	108a	0.6939	4.33
91a	-7.0670	107a	0.6354	1.5
91a	-7.0670	108a	0.6939	10.25
92a	-6.9911	107a	0.6354	4.29
92a	-6.9911	109a	0.7686	13.42

136 singlet∆E (eV): 7.19Osc. strength : 4.61E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	100a	-0.3915	1.57
87a	-8.2160	101a	-0.2160	2.28
87a	-8.2160	103a	-0.0983	4.67
88a	-8.1221	100a	-0.3915	1.18
88a	-8.1221	101a	-0.2160	1.04
88a	-8.1221	102a	-0.1383	18.26
88a	-8.1221	103a	-0.0983	1.82
89a	-7.3456	106a	0.3722	4.22
90a	-7.2673	106a	0.3722	4.28
90a	-7.2673	108a	0.6939	1.68

Warning: Σc²_i < 50 %

137 singlet∆E (eV): 7.20Osc. strength : 1.20E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-8.2160	101a	-0.2160	1.16
89a	-7.3456	107a	0.6354	2.56
89a	-7.3456	108a	0.6939	1.64
91a	-7.0670	107a	0.6354	2.79
91a	-7.0670	108a	0.6939	2.31
91a	-7.0670	110a	0.8247	6.84
91a	-7.0670	113a	1.0089	8.89
95a	-6.5124	111a	0.9293	1.1
95a	-6.5124	112a	0.9824	1.34
95a	-6.5124	115a	1.2675	28.69

138 singlet∆E (eV): 7.20Osc. strength : 1.41E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-8.2160	102a	-0.1383	1.58
88a	-8.1221	102a	-0.1383	3.39
88a	-8.1221	103a	-0.0983	2.65
90a	-7.2673	106a	0.3722	5
90a	-7.2673	107a	0.6354	4.65
91a	-7.0670	109a	0.7686	6.96
92a	-6.9911	109a	0.7686	1.64
95a	-6.5124	114a	1.2250	5.55
95a	-6.5124	116a	1.3070	5.19
96a	-6.0251	119a	1.7726	39.88

139 singlet∆E (eV): 7.21Osc. strength : 9.27E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-8.2160	101a	-0.2160	1.69
90a	-7.2673	108a	0.6939	1.58
91a	-7.0670	110a	0.8247	1.54
93a	-6.6770	108a	0.6939	4.88
93a	-6.6770	109a	0.7686	1.3
93a	-6.6770	110a	0.8247	1.19
93a	-6.6770	111a	0.9293	11.72
93a	-6.6770	112a	0.9824	10.78
93a	-6.6770	113a	1.0089	2.71
93a	-6.6770	115a	1.2675	1.03

Warning: Σc²_i < 50 %

140 singlet∆E (eV): 7.23Osc. strength : 1.06E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-8.2160	101a	-0.2160	1.39
88a	-8.1221	102a	-0.1383	1.97
89a	-7.3456	104a	0.1040	1.49
89a	-7.3456	107a	0.6354	1.84
89a	-7.3456	109a	0.7686	1.38
89a	-7.3456	111a	0.9293	2.31
91a	-7.0670	111a	0.9293	4.98
91a	-7.0670	112a	0.9824	11.7
91a	-7.0670	113a	1.0089	3.39
92a	-6.9911	109a	0.7686	1.42

Warning: Σc²_i < 50 %

141 singlet∆E (eV): 7.23Osc. strength : 4.68E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	100a	-0.3915	15.13
86a	-8.2959	99a	-0.6349	1.96
87a	-8.2160	101a	-0.2160	1.01
87a	-8.2160	102a	-0.1383	7.36
87a	-8.2160	103a	-0.0983	6.38
88a	-8.1221	103a	-0.0983	17.18
89a	-7.3456	106a	0.3722	1.25
90a	-7.2673	106a	0.3722	2.47
90a	-7.2673	107a	0.6354	1.02
90a	-7.2673	108a	0.6939	2.24

142 singlet∆E (eV): 7.24Osc. strength : 3.85E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.2959	101a	-0.2160	1.11
87a	-8.2160	101a	-0.2160	1.72
87a	-8.2160	103a	-0.0983	1.38
88a	-8.1221	103a	-0.0983	2.24
91a	-7.0670	109a	0.7686	2.52
92a	-6.9911	110a	0.8247	1.53
92a	-6.9911	112a	0.9824	1.07
93a	-6.6770	109a	0.7686	2.52
93a	-6.6770	111a	0.9293	5.32
93a	-6.6770	112a	0.9824	3.6

Warning: Σc²_i < 50 %

143 singlet∆E (eV): 7.24Osc. strength : 6.02E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	100a	-0.3915	1.87
87a	-8.2160	101a	-0.2160	3.52
87a	-8.2160	102a	-0.1383	1.57
88a	-8.1221	102a	-0.1383	5.24
88a	-8.1221	103a	-0.0983	1.96
89a	-7.3456	106a	0.3722	4.43
89a	-7.3456	107a	0.6354	1.16
90a	-7.2673	107a	0.6354	3.41
90a	-7.2673	108a	0.6939	3.76
90a	-7.2673	109a	0.7686	1.77

Warning: Σc²_i < 50 %

144 singlet∆E (eV): 7.26Osc. strength : 2.61E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	100a	-0.3915	5.17
87a	-8.2160	101a	-0.2160	5.07
87a	-8.2160	102a	-0.1383	4.74
87a	-8.2160	103a	-0.0983	1.38
88a	-8.1221	103a	-0.0983	9.87
89a	-7.3456	106a	0.3722	1.29
89a	-7.3456	107a	0.6354	1.05
89a	-7.3456	108a	0.6939	1.12
89a	-7.3456	110a	0.8247	1.47
89a	-7.3456	112a	0.9824	1.73

Warning: Σc²_i < 50 %

145 singlet∆E (eV): 7.27Osc. strength : 4.86E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-8.2160	101a	-0.2160	11.41
87a	-8.2160	102a	-0.1383	1.71
88a	-8.1221	102a	-0.1383	4.45
88a	-8.1221	103a	-0.0983	2.05
89a	-7.3456	105a	0.2613	2.02
89a	-7.3456	107a	0.6354	2.85
89a	-7.3456	111a	0.9293	1.34
90a	-7.2673	106a	0.3722	1.49
90a	-7.2673	108a	0.6939	7.91
90a	-7.2673	110a	0.8247	1.16

Warning: Σc²_i < 50 %

146 singlet∆E (eV): 7.27Osc. strength : 3.78E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	100a	-0.3915	8.53
87a	-8.2160	101a	-0.2160	5.87
87a	-8.2160	102a	-0.1383	1.91
89a	-7.3456	107a	0.6354	2.39
89a	-7.3456	111a	0.9293	1.67
91a	-7.0670	111a	0.9293	3.75
91a	-7.0670	112a	0.9824	3.74
91a	-7.0670	113a	1.0089	9.73
93a	-6.6770	111a	0.9293	5.09
93a	-6.6770	112a	0.9824	8.81

147 singlet∆E (eV): 7.28Osc. strength : 3.19E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	100a	-0.3915	2.52
85a	-8.4878	104a	0.1040	2.85
86a	-8.2959	101a	-0.2160	9.58
86a	-8.2959	102a	-0.1383	5.74
86a	-8.2959	103a	-0.0983	2.44
87a	-8.2160	102a	-0.1383	4.77
88a	-8.1221	102a	-0.1383	1.46
88a	-8.1221	103a	-0.0983	1.66
89a	-7.3456	107a	0.6354	6.47
89a	-7.3456	111a	0.9293	1.4

Warning: Σc²_i < 50 %

148 singlet∆E (eV): 7.28Osc. strength : 1.53E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	100a	-0.3915	4.81
87a	-8.2160	101a	-0.2160	5.85
87a	-8.2160	102a	-0.1383	2.73
87a	-8.2160	103a	-0.0983	1.52
88a	-8.1221	101a	-0.2160	4.52
88a	-8.1221	102a	-0.1383	6.69
88a	-8.1221	103a	-0.0983	4.98
89a	-7.3456	109a	0.7686	1.3
90a	-7.2673	106a	0.3722	2.56
90a	-7.2673	107a	0.6354	6.33

Warning: Σc²_i < 50 %

149 singlet∆E (eV): 7.28Osc. strength : 8.36E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	104a	0.1040	2.44
86a	-8.2959	101a	-0.2160	24.72
86a	-8.2959	102a	-0.1383	7.51
87a	-8.2160	102a	-0.1383	19.22
87a	-8.2160	103a	-0.0983	3.99
88a	-8.1221	101a	-0.2160	1.73
88a	-8.1221	102a	-0.1383	2.26
88a	-8.1221	103a	-0.0983	5.94
88a	-8.1221	104a	0.1040	1.63
90a	-7.2673	106a	0.3722	2.52

150 singlet∆E (eV): 7.31Osc. strength : 2.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.2959	101a	-0.2160	4.13
86a	-8.2959	103a	-0.0983	1.35
87a	-8.2160	102a	-0.1383	1.95
88a	-8.1221	103a	-0.0983	3.46
89a	-7.3456	105a	0.2613	1.77
89a	-7.3456	106a	0.3722	4.24
89a	-7.3456	113a	1.0089	1.21
90a	-7.2673	107a	0.6354	3.11
90a	-7.2673	108a	0.6939	10.45
91a	-7.0670	108a	0.6939	1.88

Warning: Σc²_i < 50 %

151 singlet∆E (eV): 7.31Osc. strength : 1.93E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	100a	-0.3915	10.11
86a	-8.2959	101a	-0.2160	8.24
86a	-8.2959	102a	-0.1383	2.14
87a	-8.2160	102a	-0.1383	2.18
87a	-8.2160	103a	-0.0983	6.26
89a	-7.3456	107a	0.6354	3.78
90a	-7.2673	107a	0.6354	8.01
90a	-7.2673	108a	0.6939	5.99
90a	-7.2673	109a	0.7686	3.39
90a	-7.2673	112a	0.9824	4.08

152 singlet∆E (eV): 7.32Osc. strength : 1.55E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	100a	-0.3915	24.6
86a	-8.2959	101a	-0.2160	1.51
86a	-8.2959	102a	-0.1383	1.01
86a	-8.2959	103a	-0.0983	1.59
87a	-8.2160	102a	-0.1383	1.84
87a	-8.2160	103a	-0.0983	2.56
89a	-7.3456	108a	0.6939	1.6
90a	-7.2673	107a	0.6354	1.17
90a	-7.2673	110a	0.8247	4.89
91a	-7.0670	109a	0.7686	2.97

Warning: Σc²_i < 50 %

153 singlet∆E (eV): 7.33Osc. strength : 8.80E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	100a	-0.3915	5.97
87a	-8.2160	103a	-0.0983	1.07
88a	-8.1221	103a	-0.0983	10.24
89a	-7.3456	107a	0.6354	1.17
89a	-7.3456	108a	0.6939	1.21
90a	-7.2673	110a	0.8247	2.05
91a	-7.0670	110a	0.8247	1.09
92a	-6.9911	109a	0.7686	2.7
92a	-6.9911	113a	1.0089	6.17
93a	-6.6770	109a	0.7686	1.3

Warning: Σc²_i < 50 %

154 singlet∆E (eV): 7.33Osc. strength : 1.79E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	100a	-0.3915	1.93
86a	-8.2959	101a	-0.2160	3.11
88a	-8.1221	103a	-0.0983	3.29
89a	-7.3456	107a	0.6354	1.93
90a	-7.2673	107a	0.6354	7.24
90a	-7.2673	108a	0.6939	1.65
91a	-7.0670	108a	0.6939	1.66
91a	-7.0670	109a	0.7686	3.15
91a	-7.0670	110a	0.8247	1.48
91a	-7.0670	113a	1.0089	1.11

Warning: Σc²_i < 50 %

155 singlet∆E (eV): 7.34Osc. strength : 2.94E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	100a	-0.3915	2.5
86a	-8.2959	103a	-0.0983	1.74
87a	-8.2160	101a	-0.2160	1.03
87a	-8.2160	102a	-0.1383	2.32
88a	-8.1221	102a	-0.1383	2.61
89a	-7.3456	108a	0.6939	3.24
90a	-7.2673	107a	0.6354	1.35
90a	-7.2673	108a	0.6939	2.23
90a	-7.2673	109a	0.7686	4.74
90a	-7.2673	110a	0.8247	1.97

Warning: Σc²_i < 50 %

156 singlet∆E (eV): 7.35Osc. strength : 1.56E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.2959	101a	-0.2160	4.69
86a	-8.2959	102a	-0.1383	3.06
86a	-8.2959	103a	-0.0983	2.77
87a	-8.2160	103a	-0.0983	13.6
88a	-8.1221	103a	-0.0983	10.21
89a	-7.3456	107a	0.6354	3.08
89a	-7.3456	109a	0.7686	1.77
91a	-7.0670	109a	0.7686	2.16
91a	-7.0670	111a	0.9293	2.41
91a	-7.0670	113a	1.0089	4.1

Warning: Σc²_i < 50 %

157 singlet∆E (eV): 7.36Osc. strength : 1.65E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.2959	101a	-0.2160	3.35
87a	-8.2160	103a	-0.0983	5.84
88a	-8.1221	103a	-0.0983	3.38
90a	-7.2673	107a	0.6354	5.74
90a	-7.2673	108a	0.6939	1.98
90a	-7.2673	110a	0.8247	2.7
90a	-7.2673	112a	0.9824	2.4
91a	-7.0670	109a	0.7686	1.68
91a	-7.0670	110a	0.8247	1.11
91a	-7.0670	113a	1.0089	1.24

Warning: Σc²_i < 50 %

158 singlet∆E (eV): 7.36Osc. strength : 2.18E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.2959	101a	-0.2160	3.57
86a	-8.2959	102a	-0.1383	13.9
86a	-8.2959	103a	-0.0983	2.07
90a	-7.2673	107a	0.6354	1.05
91a	-7.0670	109a	0.7686	1.1
92a	-6.9911	112a	0.9824	1.56
92a	-6.9911	113a	1.0089	16.69
93a	-6.6770	114a	1.2250	4.23
94a	-6.6575	114a	1.2250	3.11
96a	-6.0251	119a	1.7726	2.01

Warning: Σc²_i < 50 %

159 singlet∆E (eV): 7.38Osc. strength : 1.73E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.2959	101a	-0.2160	2.99
87a	-8.2160	103a	-0.0983	1.17
89a	-7.3456	107a	0.6354	9.74
89a	-7.3456	113a	1.0089	1.59
89a	-7.3456	114a	1.2250	1.26
90a	-7.2673	106a	0.3722	1.16
90a	-7.2673	107a	0.6354	1.48
90a	-7.2673	108a	0.6939	7.89
90a	-7.2673	111a	0.9293	1.81
90a	-7.2673	112a	0.9824	1.97

Warning: Σc²_i < 50 %

160 singlet∆E (eV): 7.38Osc. strength : 1.78E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-8.2160	101a	-0.2160	1.2
87a	-8.2160	103a	-0.0983	1.46
91a	-7.0670	110a	0.8247	1.75
92a	-6.9911	108a	0.6939	2.66
92a	-6.9911	109a	0.7686	3.44
92a	-6.9911	110a	0.8247	1.21
92a	-6.9911	112a	0.9824	24.83
92a	-6.9911	113a	1.0089	10.94
92a	-6.9911	114a	1.2250	2.67
92a	-6.9911	116a	1.3070	3.25

161 singlet∆E (eV): 7.39Osc. strength : 2.87E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	101a	-0.2160	1.42
86a	-8.2959	101a	-0.2160	3.69
86a	-8.2959	102a	-0.1383	14.04
86a	-8.2959	104a	0.1040	1.01
89a	-7.3456	107a	0.6354	9.05
89a	-7.3456	108a	0.6939	5.48
89a	-7.3456	112a	0.9824	4.06
89a	-7.3456	113a	1.0089	1.77
91a	-7.0670	111a	0.9293	4.85
92a	-6.9911	108a	0.6939	2.24

Warning: Σc²_i < 50 %

162 singlet∆E (eV): 7.40Osc. strength : 2.36E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.2959	102a	-0.1383	2.72
86a	-8.2959	103a	-0.0983	2.38
89a	-7.3456	108a	0.6939	18.37
89a	-7.3456	109a	0.7686	2.93
89a	-7.3456	110a	0.8247	4.85
89a	-7.3456	112a	0.9824	2.87
90a	-7.2673	107a	0.6354	2.81
90a	-7.2673	108a	0.6939	1.16
90a	-7.2673	109a	0.7686	6.02
90a	-7.2673	110a	0.8247	3.89

Warning: Σc²_i < 50 %

163 singlet∆E (eV): 7.40Osc. strength : 2.95E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.2959	101a	-0.2160	4.54
86a	-8.2959	102a	-0.1383	1.65
86a	-8.2959	103a	-0.0983	2.36
87a	-8.2160	103a	-0.0983	2.41
88a	-8.1221	103a	-0.0983	1.39
89a	-7.3456	107a	0.6354	2.88
89a	-7.3456	108a	0.6939	5.92
89a	-7.3456	109a	0.7686	3.32
89a	-7.3456	112a	0.9824	2.28
93a	-6.6770	110a	0.8247	1.62

Warning: Σc²_i < 50 %

164 singlet∆E (eV): 7.41Osc. strength : 1.07E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.2959	101a	-0.2160	8.36
86a	-8.2959	102a	-0.1383	3.37
86a	-8.2959	103a	-0.0983	7.81
87a	-8.2160	101a	-0.2160	1.28
87a	-8.2160	103a	-0.0983	12.57
88a	-8.1221	103a	-0.0983	3.73
90a	-7.2673	106a	0.3722	1.21
90a	-7.2673	109a	0.7686	4.97
91a	-7.0670	110a	0.8247	1.52
91a	-7.0670	114a	1.2250	1.05

Warning: Σc²_i < 50 %

165 singlet∆E (eV): 7.42Osc. strength : 4.17E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	101a	-0.2160	25.88
85a	-8.4878	102a	-0.1383	16.01
85a	-8.4878	103a	-0.0983	7.2
86a	-8.2959	103a	-0.0983	5.01
86a	-8.2959	104a	0.1040	22.82
88a	-8.1221	103a	-0.0983	1.01
89a	-7.3456	106a	0.3722	1.81
91a	-7.0670	109a	0.7686	1.34

166 singlet∆E (eV): 7.44Osc. strength : 9.91E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.2959	102a	-0.1383	6.13
86a	-8.2959	103a	-0.0983	3.98
89a	-7.3456	108a	0.6939	1.46
89a	-7.3456	109a	0.7686	5.19
91a	-7.0670	112a	0.9824	3.54
92a	-6.9911	111a	0.9293	6.13
93a	-6.6770	112a	0.9824	2.36
93a	-6.6770	116a	1.3070	6.75
94a	-6.6575	115a	1.2675	2.24
94a	-6.6575	116a	1.3070	4.24

Warning: Σc²_i < 50 %

167 singlet∆E (eV): 7.45Osc. strength : 5.13E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3456	108a	0.6939	3.46
89a	-7.3456	109a	0.7686	7.38
89a	-7.3456	111a	0.9293	1.41
89a	-7.3456	113a	1.0089	1.3
90a	-7.2673	107a	0.6354	1.02
90a	-7.2673	110a	0.8247	18.97
91a	-7.0670	110a	0.8247	3.59
91a	-7.0670	112a	0.9824	2.06
91a	-7.0670	113a	1.0089	4.4
92a	-6.9911	111a	0.9293	1.45

Warning: Σc²_i < 50 %

168 singlet∆E (eV): 7.45Osc. strength : 2.09E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.2959	103a	-0.0983	1.5
89a	-7.3456	108a	0.6939	1.73
89a	-7.3456	109a	0.7686	1.3
91a	-7.0670	112a	0.9824	1.75
92a	-6.9911	111a	0.9293	3.76
92a	-6.9911	112a	0.9824	7.48
92a	-6.9911	115a	1.2675	1.83
93a	-6.6770	110a	0.8247	1.13
93a	-6.6770	112a	0.9824	3.25
93a	-6.6770	115a	1.2675	14.52

Warning: Σc²_i < 50 %

169 singlet∆E (eV): 7.47Osc. strength : 7.00E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.2959	102a	-0.1383	2.25
89a	-7.3456	109a	0.7686	2.96
90a	-7.2673	110a	0.8247	3.62
91a	-7.0670	110a	0.8247	1.6
92a	-6.9911	109a	0.7686	7.19
92a	-6.9911	111a	0.9293	46.28
92a	-6.9911	112a	0.9824	4.33
92a	-6.9911	113a	1.0089	14.23
92a	-6.9911	116a	1.3070	1.24

170 singlet∆E (eV): 7.47Osc. strength : 2.38E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.2959	102a	-0.1383	8.45
86a	-8.2959	103a	-0.0983	27.91
89a	-7.3456	110a	0.8247	3.01
90a	-7.2673	107a	0.6354	3.6
90a	-7.2673	109a	0.7686	12.81
90a	-7.2673	110a	0.8247	5.22
90a	-7.2673	112a	0.9824	2.1
90a	-7.2673	114a	1.2250	1.03
91a	-7.0670	114a	1.2250	2.05
92a	-6.9911	112a	0.9824	1.26

171 singlet∆E (eV): 7.47Osc. strength : 3.72E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	102a	-0.1383	1.36
85a	-8.4878	103a	-0.0983	1.53
86a	-8.2959	102a	-0.1383	6.67
86a	-8.2959	103a	-0.0983	16.25
86a	-8.2959	104a	0.1040	1.65
89a	-7.3456	107a	0.6354	1.13
89a	-7.3456	108a	0.6939	3.14
89a	-7.3456	109a	0.7686	3.16
89a	-7.3456	110a	0.8247	1.47
89a	-7.3456	113a	1.0089	1.6

Warning: Σc²_i < 50 %

172 singlet∆E (eV): 7.48Osc. strength : 1.69E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.9911	111a	0.9293	1.19
93a	-6.6770	114a	1.2250	1.91
93a	-6.6770	115a	1.2675	12.28
93a	-6.6770	116a	1.3070	23.63
94a	-6.6575	114a	1.2250	2.3
94a	-6.6575	115a	1.2675	18.54
94a	-6.6575	116a	1.3070	19.49
96a	-6.0251	122a	2.0674	1.55

173 singlet∆E (eV): 7.48Osc. strength : 8.40E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3456	107a	0.6354	2.19
89a	-7.3456	108a	0.6939	3.05
89a	-7.3456	109a	0.7686	2.76
89a	-7.3456	113a	1.0089	1.52
90a	-7.2673	109a	0.7686	4.24
90a	-7.2673	110a	0.8247	2.46
91a	-7.0670	112a	0.9824	1.5
92a	-6.9911	115a	1.2675	1.49
93a	-6.6770	115a	1.2675	1.14
94a	-6.6575	116a	1.3070	1.17

Warning: Σc²_i < 50 %

174 singlet∆E (eV): 7.49Osc. strength : 8.03E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3456	107a	0.6354	21.12
89a	-7.3456	108a	0.6939	10.51
89a	-7.3456	109a	0.7686	4.76
89a	-7.3456	110a	0.8247	4.99
89a	-7.3456	113a	1.0089	4.89
90a	-7.2673	107a	0.6354	1.49
90a	-7.2673	109a	0.7686	6.61
90a	-7.2673	110a	0.8247	3.01
90a	-7.2673	111a	0.9293	2.72
90a	-7.2673	113a	1.0089	3.17

175 singlet∆E (eV): 7.52Osc. strength : 3.19E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-9.4116	97a	-1.0647	1.52
84a	-9.4116	100a	-0.3915	1.12
84a	-9.4116	101a	-0.2160	5.9
85a	-8.4878	101a	-0.2160	2.35
85a	-8.4878	102a	-0.1383	2.43
89a	-7.3456	108a	0.6939	1.72
89a	-7.3456	112a	0.9824	1.93
89a	-7.3456	113a	1.0089	4.91
90a	-7.2673	107a	0.6354	1.47
90a	-7.2673	110a	0.8247	1.04

Warning: Σc²_i < 50 %

176 singlet∆E (eV): 7.53Osc. strength : 1.69E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-9.4116	97a	-1.0647	11.93
84a	-9.4116	100a	-0.3915	3.73
84a	-9.4116	101a	-0.2160	24.47
84a	-9.4116	102a	-0.1383	2.37
84a	-9.4116	103a	-0.0983	5.11
85a	-8.4878	101a	-0.2160	2.65
85a	-8.4878	102a	-0.1383	1.39
86a	-8.2959	103a	-0.0983	1.02
89a	-7.3456	108a	0.6939	1.18
89a	-7.3456	109a	0.7686	1.29

177 singlet∆E (eV): 7.53Osc. strength : 3.22E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-9.4116	97a	-1.0647	4.97
84a	-9.4116	100a	-0.3915	1.78
84a	-9.4116	101a	-0.2160	10
84a	-9.4116	102a	-0.1383	1.28
84a	-9.4116	103a	-0.0983	1.74
85a	-8.4878	101a	-0.2160	1.23
89a	-7.3456	109a	0.7686	1.18
89a	-7.3456	110a	0.8247	1.65
91a	-7.0670	111a	0.9293	1.98
91a	-7.0670	112a	0.9824	2.02

Warning: Σc²_i < 50 %

178 singlet∆E (eV): 7.55Osc. strength : 2.53E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	101a	-0.2160	3.4
85a	-8.4878	102a	-0.1383	1.58
89a	-7.3456	112a	0.9824	1.5
89a	-7.3456	113a	1.0089	2.64
90a	-7.2673	109a	0.7686	1.07
90a	-7.2673	113a	1.0089	1.1
91a	-7.0670	111a	0.9293	1.05
92a	-6.9911	112a	0.9824	1.42
92a	-6.9911	114a	1.2250	14.27
92a	-6.9911	115a	1.2675	2.39

Warning: Σc²_i < 50 %

179 singlet∆E (eV): 7.55Osc. strength : 9.22E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-9.4116	97a	-1.0647	2.27
84a	-9.4116	101a	-0.2160	1.9
85a	-8.4878	101a	-0.2160	16.35
85a	-8.4878	102a	-0.1383	6.53
85a	-8.4878	103a	-0.0983	1.55
88a	-8.1221	104a	0.1040	2.33
89a	-7.3456	109a	0.7686	3.7
89a	-7.3456	111a	0.9293	1.28
91a	-7.0670	112a	0.9824	1.66
91a	-7.0670	113a	1.0089	1.32

Warning: Σc²_i < 50 %

180 singlet∆E (eV): 7.56Osc. strength : 1.61E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-9.4116	97a	-1.0647	2.26
84a	-9.4116	101a	-0.2160	1.47
85a	-8.4878	100a	-0.3915	1.52
85a	-8.4878	101a	-0.2160	18.77
85a	-8.4878	102a	-0.1383	11.33
89a	-7.3456	109a	0.7686	2.15
89a	-7.3456	113a	1.0089	1.9
90a	-7.2673	113a	1.0089	1.05
91a	-7.0670	112a	0.9824	2.91
92a	-6.9911	115a	1.2675	2.47

Warning: Σc²_i < 50 %

181 singlet∆E (eV): 7.56Osc. strength : 9.49E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	101a	-0.2160	3.91
89a	-7.3456	110a	0.8247	2.88
89a	-7.3456	112a	0.9824	2.99
89a	-7.3456	113a	1.0089	4.47
90a	-7.2673	113a	1.0089	2.27
91a	-7.0670	111a	0.9293	1.49
91a	-7.0670	115a	1.2675	1.17
95a	-6.5124	117a	1.5997	4.82
95a	-6.5124	118a	1.6358	2.17
95a	-6.5124	119a	1.7726	5.16

Warning: Σc²_i < 50 %

182 singlet∆E (eV): 7.58Osc. strength : 9.75E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	101a	-0.2160	4.28
85a	-8.4878	102a	-0.1383	1.72
88a	-8.1221	104a	0.1040	1.82
89a	-7.3456	109a	0.7686	2.37
89a	-7.3456	110a	0.8247	1.37
89a	-7.3456	112a	0.9824	1.74
89a	-7.3456	113a	1.0089	3.5
90a	-7.2673	110a	0.8247	1.42
90a	-7.2673	113a	1.0089	1.21
91a	-7.0670	115a	1.2675	1.6

Warning: Σc²_i < 50 %

183 singlet∆E (eV): 7.59Osc. strength : 4.20E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.1221	104a	0.1040	10.89
89a	-7.3456	109a	0.7686	2.12
89a	-7.3456	113a	1.0089	1.21
90a	-7.2673	108a	0.6939	1.17
90a	-7.2673	110a	0.8247	1.18
90a	-7.2673	113a	1.0089	1.56
91a	-7.0670	111a	0.9293	1.22
91a	-7.0670	112a	0.9824	1.6
92a	-6.9911	114a	1.2250	2.19
92a	-6.9911	115a	1.2675	42.98

184 singlet∆E (eV): 7.59Osc. strength : 1.11E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	101a	-0.2160	2.7
88a	-8.1221	104a	0.1040	43.63
88a	-8.1221	106a	0.3722	1.13
88a	-8.1221	107a	0.6354	1.15
89a	-7.3456	110a	0.8247	7.51
89a	-7.3456	112a	0.9824	1.4
89a	-7.3456	113a	1.0089	3.88
90a	-7.2673	110a	0.8247	1.58
90a	-7.2673	113a	1.0089	1.12
92a	-6.9911	114a	1.2250	5.35

185 singlet∆E (eV): 7.60Osc. strength : 1.56E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.2959	103a	-0.0983	1.87
88a	-8.1221	104a	0.1040	15.47
89a	-7.3456	109a	0.7686	6.23
89a	-7.3456	110a	0.8247	33.13
90a	-7.2673	110a	0.8247	7.5
91a	-7.0670	107a	0.6354	1.22
91a	-7.0670	111a	0.9293	1.77
91a	-7.0670	112a	0.9824	1.55
91a	-7.0670	115a	1.2675	1.02
95a	-6.5124	117a	1.5997	5.33

186 singlet∆E (eV): 7.61Osc. strength : 7.32E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-9.4116	97a	-1.0647	13.38
84a	-9.4116	99a	-0.6349	1.62
84a	-9.4116	100a	-0.3915	17.04
84a	-9.4116	101a	-0.2160	3.08
84a	-9.4116	102a	-0.1383	28.03
84a	-9.4116	103a	-0.0983	19.74
85a	-8.4878	101a	-0.2160	1.08
85a	-8.4878	103a	-0.0983	3.81
88a	-8.1221	104a	0.1040	1.94

187 singlet∆E (eV): 7.62Osc. strength : 2.57E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3456	109a	0.7686	1.61
90a	-7.2673	109a	0.7686	1.04
90a	-7.2673	113a	1.0089	1.39
95a	-6.5124	117a	1.5997	10.18
95a	-6.5124	118a	1.6358	2.06
95a	-6.5124	119a	1.7726	4.59
96a	-6.0251	124a	2.2271	7.06
96a	-6.0251	125a	2.2913	46.63
96a	-6.0251	126a	2.3302	2.26
96a	-6.0251	127a	2.4401	1.83

188 singlet∆E (eV): 7.63Osc. strength : 1.99E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	101a	-0.2160	1.42
85a	-8.4878	102a	-0.1383	5
85a	-8.4878	103a	-0.0983	15.05
89a	-7.3456	108a	0.6939	1.86
89a	-7.3456	109a	0.7686	1.91
89a	-7.3456	110a	0.8247	2.49
89a	-7.3456	111a	0.9293	1.11
90a	-7.2673	108a	0.6939	1.64
90a	-7.2673	110a	0.8247	1.72
90a	-7.2673	111a	0.9293	6.65

Warning: Σc²_i < 50 %

189 singlet∆E (eV): 7.64Osc. strength : 5.40E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3456	110a	0.8247	1.83
90a	-7.2673	111a	0.9293	1.92
90a	-7.2673	113a	1.0089	1.25
91a	-7.0670	111a	0.9293	1.03
92a	-6.9911	113a	1.0089	1.33
92a	-6.9911	114a	1.2250	1.71
92a	-6.9911	115a	1.2675	3.05
92a	-6.9911	116a	1.3070	2.26
93a	-6.6770	113a	1.0089	3.01
93a	-6.6770	114a	1.2250	1.23

Warning: Σc²_i < 50 %

190 singlet∆E (eV): 7.65Osc. strength : 1.46E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	102a	-0.1383	1.55
85a	-8.4878	103a	-0.0983	2.04
88a	-8.1221	104a	0.1040	1.12
89a	-7.3456	109a	0.7686	4.72
90a	-7.2673	108a	0.6939	1.16
90a	-7.2673	109a	0.7686	2.63
90a	-7.2673	112a	0.9824	2.1
91a	-7.0670	115a	1.2675	1.12
91a	-7.0670	116a	1.3070	1.33
92a	-6.9911	116a	1.3070	3.27

Warning: Σc²_i < 50 %

191 singlet∆E (eV): 7.66Osc. strength : 1.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	102a	-0.1383	3.51
85a	-8.4878	103a	-0.0983	8.05
88a	-8.1221	104a	0.1040	1.6
89a	-7.3456	111a	0.9293	1.42
89a	-7.3456	113a	1.0089	2.91
90a	-7.2673	108a	0.6939	3.01
90a	-7.2673	109a	0.7686	1.27
90a	-7.2673	112a	0.9824	7.55
91a	-7.0670	112a	0.9824	2.3
91a	-7.0670	116a	1.3070	1.11

Warning: Σc²_i < 50 %

192 singlet∆E (eV): 7.66Osc. strength : 1.06E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-9.4116	102a	-0.1383	1.41
84a	-9.4116	103a	-0.0983	1.28
85a	-8.4878	102a	-0.1383	17.01
85a	-8.4878	103a	-0.0983	29.34
88a	-8.1221	104a	0.1040	1.19
89a	-7.3456	110a	0.8247	2.1
90a	-7.2673	111a	0.9293	2.85
90a	-7.2673	112a	0.9824	1.13
91a	-7.0670	111a	0.9293	1.82
91a	-7.0670	112a	0.9824	1.67

193 singlet∆E (eV): 7.68Osc. strength : 6.60E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.4878	102a	-0.1383	1.58
85a	-8.4878	103a	-0.0983	2.58
87a	-8.2160	104a	0.1040	17.58
89a	-7.3456	108a	0.6939	1.44
89a	-7.3456	109a	0.7686	1.16
89a	-7.3456	112a	0.9824	3.64
89a	-7.3456	113a	1.0089	7.06
90a	-7.2673	108a	0.6939	1.27
90a	-7.2673	109a	0.7686	2.85
90a	-7.2673	111a	0.9293	2.23

Warning: Σc²_i < 50 %

194 singlet∆E (eV): 7.68Osc. strength : 1.26E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-9.5505	101a	-0.2160	1.56
87a	-8.2160	102a	-0.1383	1.36
87a	-8.2160	104a	0.1040	55.77
87a	-8.2160	107a	0.6354	1.39
89a	-7.3456	113a	1.0089	1.69
90a	-7.2673	112a	0.9824	2.67
90a	-7.2673	113a	1.0089	4.93
92a	-6.9911	114a	1.2250	1.51
92a	-6.9911	116a	1.3070	4.18

195 singlet∆E (eV): 7.70Osc. strength : 1.15E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-9.5505	97a	-1.0647	34.66
83a	-9.5505	98a	-0.8462	1.45
83a	-9.5505	100a	-0.3915	5.55
83a	-9.5505	101a	-0.2160	24.77
83a	-9.5505	102a	-0.1383	5.5
83a	-9.5505	103a	-0.0983	1.86
84a	-9.4116	97a	-1.0647	7.48
84a	-9.4116	102a	-0.1383	1.03
84a	-9.4116	103a	-0.0983	2.45
92a	-6.9911	116a	1.3070	3.66

196 singlet∆E (eV): 7.71Osc. strength : 9.26E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-9.5505	97a	-1.0647	3.45
83a	-9.5505	101a	-0.2160	1.28
87a	-8.2160	104a	0.1040	7.3
88a	-8.1221	106a	0.3722	1.06
92a	-6.9911	114a	1.2250	3.24
92a	-6.9911	115a	1.2675	1.9
92a	-6.9911	116a	1.3070	12.69
93a	-6.6770	115a	1.2675	1.2
93a	-6.6770	117a	1.5997	1.76
94a	-6.6575	115a	1.2675	1.56

Warning: Σc²_i < 50 %

197 singlet∆E (eV): 7.71Osc. strength : 1.44E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.1221	104a	0.1040	1.28
92a	-6.9911	114a	1.2250	2.14
92a	-6.9911	116a	1.3070	4.34
93a	-6.6770	115a	1.2675	5.29
93a	-6.6770	117a	1.5997	5.38
93a	-6.6770	119a	1.7726	3.46
93a	-6.6770	120a	1.8934	7.7
93a	-6.6770	124a	2.2271	1.07
94a	-6.6575	115a	1.2675	3.95
94a	-6.6575	117a	1.5997	13.01

Warning: Σc²_i < 50 %

198 singlet∆E (eV): 7.72Osc. strength : 5.98E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-9.4116	97a	-1.0647	1.17
88a	-8.1221	105a	0.2613	1.39
88a	-8.1221	106a	0.3722	2.7
89a	-7.3456	109a	0.7686	7.43
89a	-7.3456	112a	0.9824	5.93
89a	-7.3456	113a	1.0089	4.78
90a	-7.2673	109a	0.7686	1.68
90a	-7.2673	111a	0.9293	20.45
90a	-7.2673	113a	1.0089	1.73
90a	-7.2673	116a	1.3070	1.59

Warning: Σc²_i < 50 %

199 singlet∆E (eV): 7.72Osc. strength : 1.84E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-9.5505	97a	-1.0647	24.12
83a	-9.5505	100a	-0.3915	5.75
83a	-9.5505	102a	-0.1383	9.06
83a	-9.5505	103a	-0.0983	11.06
84a	-9.4116	97a	-1.0647	28.09
84a	-9.4116	98a	-0.8462	2.91
84a	-9.4116	99a	-0.6349	1.62
84a	-9.4116	101a	-0.2160	1.74
84a	-9.4116	102a	-0.1383	1.35
84a	-9.4116	103a	-0.0983	5.3

200 singlet∆E (eV): 7.74Osc. strength : 5.70E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.1221	101a	-0.2160	1.72
88a	-8.1221	102a	-0.1383	2.8
88a	-8.1221	103a	-0.0983	1.71
88a	-8.1221	105a	0.2613	18.78
88a	-8.1221	106a	0.3722	27.81
88a	-8.1221	109a	0.7686	1.52
89a	-7.3456	112a	0.9824	2.89
89a	-7.3456	113a	1.0089	1.21
90a	-7.2673	109a	0.7686	1.56
90a	-7.2673	111a	0.9293	3.93

Final results


Total Energy	-1854.22861514	Eh
Final Single Point Energy	-1854.13392134
CPCM Dielectric	-0.05887746	Eh
Nuclear Repulsion	2507.40953619	Eh

Report data

This HTML file

Title:	/Principal_dataset/3b 3b-f_dmso__TDDFT
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328879
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C15H14N6O2S2
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