/Principal_dataset/3c 3c-f-cation_

JOB |

Atomic coordinates [Å]

41
/Principal_dataset/3c 3c-f-cation__TDDFT
S	3.448607	-2.179347	-4.343693
S	-5.526810	1.182386	-1.259006
F	1.591563	0.075961	5.288385
N	1.506289	-3.609012	-0.043341
N	-0.962840	1.459026	0.608236
O	0.455646	0.689590	-1.857648
O	-2.585469	-2.657829	-1.201135
C	-0.327483	-1.424439	0.235680
C	1.942792	-0.037457	2.989890
C	1.470659	-0.412870	1.740773
C	1.150887	-0.276060	4.098945
C	0.219815	-1.009193	1.598616
C	-0.093387	-0.882086	3.991555
C	-0.551044	-1.243970	2.738935
C	-1.618867	-0.720113	-0.153729
C	-2.634937	-1.408843	-0.813339
C	-1.900146	0.628193	0.108096
N	-3.797106	-0.825337	-1.131598
N	-3.086196	1.157447	-0.233583
C	-4.126784	0.492440	-0.872405
N	2.342130	-2.807596	-2.022596
C	2.505851	-1.907297	-3.067418
C	1.529998	-2.645261	-0.961862
N	1.796660	-0.743237	-2.847486
C	0.715970	-1.494695	-0.863162
C	0.966095	-0.515452	-1.815913
H	2.099977	-4.420511	-0.123863
H	-1.743874	-3.085185	-1.002576
H	0.064392	0.992670	-1.017671
H	-1.220506	2.408984	0.839208
H	-0.640424	-2.467496	0.390487
H	2.913891	0.425752	3.113946
H	2.098113	-0.238472	0.873073
H	-0.678067	-1.065450	4.884799
H	-1.523986	-1.718334	2.652197
H	1.942129	0.001923	-3.519880
H	2.924936	-3.632102	-2.105523
H	-3.293952	2.128182	-0.030379
H	-4.502053	-1.377147	-1.609808
H	-0.271110	1.040603	1.227401
H	1.150001	-3.417569	0.879491

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
S1	C22	1.609869
S2	C20	1.607967
F3	C11	1.316390
N4	H27	1.008702
N4	H41	1.007577
N4	C23	1.331563
N5	H40	1.018299
N5	H30	1.011019
N5	C17	1.348690
O6	H29	0.974935
O6	C26	1.309361
O7	H28	0.964542
O7	C16	1.308739
C8	H31	1.099939
C8	C15	1.521640
C8	C25	1.516965
C8	C12	1.526289
C9	C10	1.387133
C9	H32	1.083045
C9	C11	1.383491
C10	H33	1.084904
C10	C12	1.392990
C11	C13	1.388171
C12	C14	1.396306
C13	C14	1.381835
C13	H34	1.083216
C14	H35	1.085892
C15	C17	1.401998
C15	C16	1.393497
C16	N18	1.338807
C17	N19	1.342970
N18	C20	1.382897
N18	H39	1.014953
N19	H38	1.013302
N19	C20	1.390378
N21	C22	1.388883
N21	C23	1.345759
N21	H37	1.013089
C22	N24	1.380709
C23	C25	1.412864
N24	H36	1.014169
N24	C26	1.343826
C25	C26	1.388961

Total SCF energy

	Value	Units
Total Energy	-1953.92702464	Eh
Nuclear Repulsion	2711.87376665	Eh
Electronic Energy	-4665.80079129	Eh
One Electron Energy	-8021.64841849	Eh
Two Electron Energy	3355.84762720	Eh
Potential Energy	-3900.81907478	Eh
Kinetic Energy	1946.89205014	Eh
Virial Ratio	2.00361344

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	1.60412	-1.56589	0.03824
y	-3.42464	2.45278	-0.97185
z	3.44933	-3.17571	0.27362
μ [Debye]			2.56814

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	-71.806513	0.00	0	0.0000
1	singlet	-71.681161	3.41	27511	363.488	1.31E-04	-1.97E-02	-2.55E-02	2.30E-02	3.97E-02
2	singlet	-71.679752	3.45	27821	359.449	2.35E-05	1.53E-02	-6.38E-03	-1.14E-03	1.67E-02
3	singlet	-71.679702	3.45	27832	359.307	3.31E-05	-1.45E-02	-6.72E-03	1.15E-02	1.97E-02
4	singlet	-71.677333	3.52	28352	352.716	1.38E-04	2.39E-02	3.20E-02	-2.34E-03	4.00E-02
5	singlet	-71.673219	3.63	29255	341.830	1.73E-02	-5.17E-02	-4.24E-01	-1.14E-01	4.42E-01
6	singlet	-71.668428	3.76	30306	329.971	1.19E-02	1.50E-01	-2.04E-01	2.56E-01	3.60E-01
7	singlet	-71.666090	3.82	30819	324.478	1.70E-04	-3.79E-02	-1.92E-02	-3.17E-03	4.26E-02
8	singlet	-71.660607	3.97	32022	312.284	3.06E-03	1.03E-01	9.32E-02	-1.10E-01	1.77E-01
9	singlet	-71.657114	4.07	32789	304.982	2.31E-03	2.63E-02	-1.69E-02	-1.49E-01	1.52E-01
10	singlet	-71.651789	4.21	33958	294.486	7.95E-05	-1.08E-02	-1.80E-02	-1.81E-02	2.77E-02
11	singlet	-71.650224	4.25	34301	291.537	2.78E-03	1.13E-01	1.94E-02	1.15E-01	1.63E-01
12	singlet	-71.641244	4.50	36272	275.696	1.50E-03	-1.04E-01	5.19E-02	-1.14E-02	1.17E-01
13	singlet	-71.641102	4.50	36303	275.459	1.67E-03	1.79E-02	-2.44E-02	-1.19E-01	1.23E-01
14	singlet	-71.637817	4.59	37024	270.095	1.62E-01	-1.09	4.05E-01	2.84E-01	1.20
15	singlet	-71.637330	4.60	37131	269.318	2.31E-02	-4.40E-01	1.08E-01	-1.29E-02	4.53E-01
16	singlet	-71.630404	4.79	38651	258.726	6.10E-02	6.59E-01	-2.34E-01	-1.74E-01	7.21E-01
17	singlet	-71.629523	4.82	38845	257.438	2.60E-03	-1.36E-01	2.73E-02	-5.17E-02	1.48E-01
18	singlet	-71.626577	4.90	39491	253.224	9.81E-02	-3.36E-01	2.17E-01	8.10E-01	9.04E-01
19	singlet	-71.625005	4.94	39836	251.030	3.12E-03	4.52E-02	-4.47E-02	-1.47E-01	1.60E-01
20	singlet	-71.618362	5.12	41294	242.167	2.85E-01	1.40	-5.06E-01	2.31E-01	1.50
21	singlet	-71.614995	5.21	42033	237.909	4.09E-01	1.27	-5.11E-01	-1.15	1.79
22	singlet	-71.612546	5.28	42571	234.906	2.24E-02	-3.36E-01	8.82E-02	2.30E-01	4.17E-01
23	singlet	-71.612283	5.29	42628	234.588	1.96E-01	-1.15	4.36E-01	-5.65E-02	1.23
24	singlet	-71.610412	5.34	43039	232.350	1.09E-01	1.69E-01	-3.82E-02	8.99E-01	9.16E-01
25	singlet	-71.609297	5.37	43284	231.036	1.22E-01	2.23E-01	2.36E-02	-9.40E-01	9.67E-01
26	singlet	-71.607886	5.40	43593	229.395	2.69E-02	7.25E-02	-1.02E-02	4.45E-01	4.51E-01
27	singlet	-71.605995	5.46	44008	227.232	1.69E-01	-6.51E-01	4.19E-01	-8.14E-01	1.12
28	singlet	-71.605295	5.48	44162	226.441	6.61E-03	-6.75E-02	1.37E-01	-1.60E-01	2.22E-01
29	singlet	-71.604743	5.49	44283	225.821	4.55E-04	6.17E-03	-5.53E-02	1.70E-02	5.82E-02
30	singlet	-71.602031	5.56	44878	222.827	2.26E-02	1.33E-01	-5.07E-02	3.82E-01	4.08E-01
31	singlet	-71.599904	5.62	45345	220.533	1.19E-02	6.33E-02	2.95E-02	-2.86E-01	2.94E-01
32	singlet	-71.599193	5.64	45501	219.776	2.98E-03	1.46E-03	-8.83E-02	1.17E-01	1.47E-01
33	singlet	-71.598954	5.65	45554	219.524	2.29E-02	-3.17E-01	1.88E-01	-1.71E-01	4.07E-01
34	singlet	-71.598260	5.67	45706	218.791	3.58E-03	-6.07E-02	3.21E-03	1.48E-01	1.60E-01
35	singlet	-71.596094	5.73	46182	216.539	1.30E-02	-1.11E-01	4.99E-02	-2.79E-01	3.05E-01
36	singlet	-71.594226	5.78	46591	214.634	3.72E-04	1.02E-02	2.16E-02	4.53E-02	5.12E-02
37	singlet	-71.592583	5.82	46952	212.985	5.15E-03	1.40E-01	-7.16E-02	-1.06E-01	1.90E-01
38	singlet	-71.590832	5.87	47336	211.257	1.10E-02	-2.20E-01	7.31E-02	-1.50E-01	2.76E-01
39	singlet	-71.589814	5.90	47560	210.264	5.96E-02	4.94E-01	1.22E-01	3.91E-01	6.42E-01
40	singlet	-71.587565	5.96	48053	208.104	3.55E-02	-1.56E-02	-3.61E-01	3.35E-01	4.93E-01
41	singlet	-71.585286	6.02	48554	205.960	9.63E-02	6.48E-02	-7.89E-01	1.60E-01	8.08E-01
42	singlet	-71.584221	6.05	48787	204.974	5.57E-02	-5.44E-01	-4.43E-02	-2.79E-01	6.13E-01
43	singlet	-71.581705	6.12	49340	202.679	1.13E-01	-4.31E-01	-6.80E-01	-3.30E-01	8.70E-01
44	singlet	-71.580386	6.15	49629	201.497	1.30E-02	-6.13E-02	2.00E-01	-2.05E-01	2.93E-01
45	singlet	-71.579636	6.17	49794	200.831	1.06E-02	-1.19E-01	1.91E-01	1.40E-01	2.65E-01
46	singlet	-71.579294	6.18	49869	200.529	3.17E-02	-8.75E-02	-4.29E-01	-1.33E-01	4.57E-01
47	singlet	-71.578499	6.20	50043	199.830	4.14E-02	6.79E-02	2.71E-01	-4.40E-01	5.21E-01
48	singlet	-71.575518	6.29	50697	197.251	1.58E-02	-1.90E-01	2.13E-01	1.46E-01	3.21E-01
49	singlet	-71.572408	6.37	51380	194.630	1.38E-02	1.26E-01	1.62E-01	2.14E-01	2.97E-01
50	singlet	-71.571749	6.39	51524	194.085	7.55E-03	-1.96E-01	-7.65E-02	-6.04E-02	2.19E-01
51	singlet	-71.570640	6.42	51768	193.172	6.62E-02	-2.12E-01	-4.99E-01	3.55E-01	6.48E-01
52	singlet	-71.569405	6.45	52039	192.165	4.21E-02	4.15E-01	5.05E-02	-3.02E-01	5.16E-01
53	singlet	-71.568932	6.46	52143	191.783	3.00E-02	-3.64E-01	8.48E-02	-2.23E-01	4.35E-01
54	singlet	-71.568723	6.47	52189	191.615	1.88E-02	-2.17E-01	-7.38E-03	-2.67E-01	3.45E-01
55	singlet	-71.565057	6.57	52993	188.705	3.28E-03	1.02E-01	3.68E-02	-9.26E-02	1.42E-01
56	singlet	-71.564697	6.58	53072	188.424	1.22E-02	-3.09E-02	-3.95E-03	-2.73E-01	2.75E-01
57	singlet	-71.563046	6.62	53435	187.146	1.96E-03	5.60E-02	-8.80E-02	-3.44E-02	1.09E-01
58	singlet	-71.561224	6.67	53834	185.757	1.87E-02	-1.63E-01	2.94E-01	3.67E-02	3.38E-01
59	singlet	-71.559637	6.72	54183	184.562	2.49E-02	-1.02E-01	1.32E-01	3.51E-01	3.89E-01
60	singlet	-71.558799	6.74	54367	183.938	2.18E-02	-2.47E-01	2.49E-01	-9.49E-02	3.63E-01
61	singlet	-71.558119	6.76	54516	183.434	6.09E-03	1.57E-01	1.04E-01	-3.19E-02	1.91E-01
62	singlet	-71.557893	6.77	54566	183.268	5.04E-02	1.46E-01	-4.75E-02	5.29E-01	5.51E-01
63	singlet	-71.555324	6.84	55129	181.393	7.70E-03	-7.23E-02	-9.93E-02	1.75E-01	2.14E-01
64	singlet	-71.555106	6.84	55177	181.236	2.49E-02	1.53E-01	3.53E-01	1.75E-02	3.85E-01
65	singlet	-71.554215	6.87	55373	180.596	4.41E-03	8.52E-03	-9.17E-02	-1.33E-01	1.61E-01
66	singlet	-71.554145	6.87	55388	180.546	1.73E-02	2.80E-01	1.17E-01	-1.02E-01	3.20E-01
67	singlet	-71.553936	6.87	55434	180.396	8.36E-03	2.07E-02	1.84E-01	-1.23E-01	2.22E-01
68	singlet	-71.553127	6.89	55612	179.821	2.05E-02	2.00E-01	1.31E-01	-2.53E-01	3.48E-01
69	singlet	-71.552916	6.90	55658	179.671	6.18E-02	5.33E-01	2.75E-01	-7.52E-02	6.05E-01
70	singlet	-71.552386	6.92	55774	179.296	2.99E-02	1.79E-02	-1.24E-01	4.01E-01	4.20E-01
71	singlet	-71.551285	6.94	56016	178.523	1.08E-03	8.03E-03	-5.72E-02	-5.49E-02	7.97E-02
72	singlet	-71.549463	6.99	56416	177.258	1.43E-01	8.79E-01	-1.12E-01	-2.25E-01	9.14E-01
73	singlet	-71.548583	7.02	56609	176.652	1.97E-03	-1.67E-02	-9.70E-02	4.22E-02	1.07E-01
74	singlet	-71.547951	7.04	56748	176.221	1.03E-02	-8.85E-02	-7.96E-03	-2.27E-01	2.44E-01
75	singlet	-71.547015	7.06	56953	175.585	1.00E-01	-5.36E-01	8.12E-02	-5.35E-01	7.62E-01
76	singlet	-71.546267	7.08	57117	175.081	8.36E-02	5.48E-01	-2.44E-03	-4.26E-01	6.94E-01
77	singlet	-71.544332	7.13	57542	173.788	2.85E-03	8.00E-03	6.56E-02	1.09E-01	1.27E-01
78	singlet	-71.544274	7.14	57555	173.750	1.08E-02	1.01E-01	-1.27E-01	1.88E-01	2.49E-01
79	singlet	-71.542773	7.18	57884	172.761	2.32E-02	-1.68E-01	1.21E-01	2.98E-01	3.63E-01
80	singlet	-71.542216	7.19	58006	172.397	1.66E-02	3.87E-02	2.88E-02	3.03E-01	3.07E-01
81	singlet	-71.541224	7.22	58224	171.752	1.14E-01	-4.36E-02	-2.61E-01	-7.60E-01	8.05E-01
82	singlet	-71.540919	7.23	58291	171.555	1.48E-01	3.29E-01	6.36E-02	8.51E-01	9.15E-01
83	singlet	-71.540713	7.23	58336	171.422	5.89E-02	-3.61E-01	-2.74E-01	-3.55E-01	5.76E-01
84	singlet	-71.540092	7.25	58472	171.023	3.54E-03	-1.19E-01	6.99E-02	2.70E-02	1.41E-01
85	singlet	-71.539732	7.26	58551	170.792	2.87E-02	-1.79E-01	9.88E-02	-3.45E-01	4.01E-01
86	singlet	-71.539482	7.27	58606	170.632	1.09E-01	5.88E-01	-8.58E-02	5.08E-01	7.82E-01
87	singlet	-71.538863	7.28	58742	170.237	3.73E-02	2.39E-01	-1.06E-01	-3.74E-01	4.57E-01
88	singlet	-71.538627	7.29	58794	170.087	5.53E-02	3.51E-01	1.08E-01	4.18E-01	5.56E-01
89	singlet	-71.538324	7.30	58861	169.895	2.51E-02	1.64E-01	-1.29E-01	3.11E-01	3.75E-01
90	singlet	-71.537364	7.32	59071	169.289	9.65E-02	6.36E-01	6.23E-02	3.58E-01	7.33E-01
91	singlet	-71.537095	7.33	59130	169.120	1.20E-01	-4.29E-02	-1.22E-01	-8.07E-01	8.17E-01
92	singlet	-71.536838	7.34	59187	168.959	8.38E-02	-1.62E-01	-3.37E-01	5.71E-01	6.82E-01
93	singlet	-71.535896	7.36	59393	168.370	1.88E-02	-2.94E-01	1.30E-01	-1.87E-02	3.23E-01
94	singlet	-71.535263	7.38	59532	167.978	3.51E-02	1.11E-01	7.06E-02	4.20E-01	4.40E-01
95	singlet	-71.534997	7.39	59591	167.813	1.66E-02	1.13E-01	-1.26E-01	-2.51E-01	3.03E-01
96	singlet	-71.534419	7.40	59718	167.457	7.04E-02	2.25E-01	1.11E-01	-5.70E-01	6.23E-01
97	singlet	-71.534226	7.41	59760	167.338	3.14E-03	-1.31E-01	-1.01E-02	3.83E-03	1.31E-01
98	singlet	-71.533541	7.43	59910	166.918	3.26E-02	3.74E-02	-3.54E-01	-2.29E-01	4.23E-01
99	singlet	-71.533207	7.44	59983	166.714	2.90E-02	-3.94E-01	3.90E-02	-5.07E-02	3.99E-01
100	singlet	-71.533030	7.44	60022	166.606	5.08E-02	-1.85E-01	-4.45E-01	-2.14E-01	5.28E-01
101	singlet	-71.531769	7.48	60299	165.842	1.92E-01	7.72E-02	8.24E-01	6.04E-01	1.02
102	singlet	-71.531193	7.49	60426	165.495	1.66E-02	-1.12E-01	-2.78E-01	2.66E-02	3.01E-01
103	singlet	-71.531015	7.50	60465	165.388	6.02E-02	8.37E-02	2.72E-01	-4.97E-01	5.72E-01
104	singlet	-71.530679	7.51	60538	165.186	3.35E-03	5.40E-02	-1.21E-01	-2.51E-02	1.35E-01
105	singlet	-71.530565	7.51	60563	165.118	1.28E-02	-1.75E-01	7.02E-02	1.84E-01	2.64E-01
106	singlet	-71.529333	7.54	60834	164.384	5.20E-04	2.90E-02	4.10E-02	-1.72E-02	5.31E-02
107	singlet	-71.528902	7.55	60928	164.129	1.52E-01	4.08E-02	-8.82E-01	-2.11E-01	9.08E-01
108	singlet	-71.527962	7.58	61135	163.575	2.21E-02	3.33E-01	6.96E-02	-5.39E-02	3.45E-01
109	singlet	-71.527423	7.59	61253	163.259	8.66E-03	1.04E-01	-2.04E-02	1.87E-01	2.15E-01
110	singlet	-71.527039	7.60	61337	163.035	6.63E-02	-4.42E-01	-2.36E-01	3.22E-01	5.96E-01
111	singlet	-71.526798	7.61	61390	162.894	2.07E-02	1.25E-01	1.41E-01	-2.75E-01	3.33E-01
112	singlet	-71.526527	7.62	61450	162.737	7.86E-02	-5.46E-01	3.50E-01	-5.13E-03	6.49E-01
113	singlet	-71.525632	7.64	61646	162.218	4.30E-02	-1.96E-01	-1.59E-01	-4.06E-01	4.79E-01
114	singlet	-71.524738	7.67	61842	161.704	2.70E-02	3.98E-02	-3.30E-01	1.82E-01	3.79E-01
115	singlet	-71.524136	7.68	61974	161.359	3.93E-03	1.42E-01	-2.07E-02	8.82E-03	1.44E-01
116	singlet	-71.523675	7.70	62076	161.096	3.20E-03	1.07E-01	7.16E-02	1.51E-02	1.30E-01
117	singlet	-71.523170	7.71	62186	160.808	1.07E-02	-8.19E-02	-1.75E-01	-1.40E-01	2.38E-01
118	singlet	-71.523064	7.71	62210	160.748	1.99E-02	9.16E-02	-8.02E-02	-3.01E-01	3.25E-01
119	singlet	-71.521130	7.77	62634	159.659	9.18E-03	-2.06E-01	-2.64E-02	7.05E-02	2.19E-01
120	singlet	-71.520126	7.79	62854	159.099	1.23E-02	2.22E-02	1.39E-01	-2.12E-01	2.54E-01
121	singlet	-71.519658	7.81	62957	158.840	2.50E-03	6.20E-02	-5.87E-02	-7.62E-02	1.14E-01
122	singlet	-71.519468	7.81	62999	158.734	1.91E-03	7.70E-02	2.16E-02	-5.98E-02	9.99E-02
123	singlet	-71.518993	7.82	63103	158.472	1.55E-02	2.55E-01	1.25E-01	6.98E-03	2.84E-01
124	singlet	-71.518495	7.84	63212	158.198	9.98E-03	2.00E-01	9.84E-02	4.70E-02	2.28E-01
125	singlet	-71.518424	7.84	63228	158.160	3.98E-02	2.76E-01	2.42E-01	-2.68E-01	4.55E-01
126	singlet	-71.518277	7.84	63260	158.079	1.72E-03	4.48E-02	6.05E-02	-5.72E-02	9.46E-02
127	singlet	-71.517839	7.86	63356	157.839	6.41E-03	1.51E-01	2.33E-03	1.01E-01	1.82E-01
128	singlet	-71.517316	7.87	63471	157.553	1.26E-02	4.95E-03	-4.94E-02	-2.51E-01	2.56E-01
129	singlet	-71.516258	7.90	63703	156.979	4.18E-02	3.49E-01	-1.04E-01	2.88E-01	4.65E-01
130	singlet	-71.515529	7.92	63863	156.586	1.57E-02	2.09E-01	-1.57E-01	-1.11E-01	2.84E-01
131	singlet	-71.515183	7.93	63939	156.400	3.01E-02	-3.20E-01	9.11E-02	2.10E-01	3.94E-01
132	singlet	-71.514715	7.94	64042	156.149	3.11E-02	3.82E-01	6.54E-02	-9.79E-02	4.00E-01
133	singlet	-71.514115	7.96	64174	155.829	4.77E-03	2.30E-02	-8.77E-02	1.27E-01	1.56E-01
134	singlet	-71.513904	7.96	64220	155.716	1.85E-02	2.06E-01	1.60E-01	1.64E-01	3.08E-01
135	singlet	-71.513361	7.98	64339	155.428	8.97E-04	4.86E-02	1.27E-02	-4.54E-02	6.77E-02
136	singlet	-71.513123	7.98	64391	155.302	3.17E-02	1.61E-01	-1.45E-01	-3.39E-01	4.03E-01
137	singlet	-71.512033	8.01	64631	154.727	1.74E-02	-2.37E-01	1.58E-01	-8.62E-02	2.98E-01
138	singlet	-71.511398	8.03	64770	154.394	3.48E-03	3.15E-02	1.03E-01	7.71E-02	1.33E-01
139	singlet	-71.511095	8.04	64837	154.236	1.61E-04	-2.58E-02	-4.72E-03	-1.12E-02	2.86E-02
140	singlet	-71.510298	8.06	65011	153.821	1.11E-02	-9.87E-02	1.93E-01	-9.45E-02	2.37E-01
141	singlet	-71.509850	8.07	65110	153.588	1.77E-02	9.41E-02	1.21E-01	-2.56E-01	2.99E-01
142	singlet	-71.509520	8.08	65182	153.418	3.75E-02	-9.98E-02	4.13E-01	-9.40E-02	4.35E-01
143	singlet	-71.508464	8.11	65414	152.874	9.20E-03	1.00E-01	1.80E-01	-5.97E-02	2.15E-01
144	singlet	-71.507488	8.14	65628	152.375	1.32E-02	-2.16E-01	-1.34E-01	-4.08E-02	2.57E-01
145	singlet	-71.506508	8.16	65843	151.877	2.00E-03	-2.92E-02	-5.41E-02	7.91E-02	1.00E-01
146	singlet	-71.506025	8.18	65949	151.634	2.85E-02	-5.76E-03	3.76E-01	-2.94E-02	3.77E-01
147	singlet	-71.505752	8.18	66009	151.496	7.49E-03	1.71E-01	-1.75E-02	8.79E-02	1.93E-01
148	singlet	-71.505574	8.19	66048	151.406	1.07E-02	-1.00E-01	1.78E-01	1.07E-01	2.30E-01
149	singlet	-71.505205	8.20	66129	151.221	3.45E-02	-2.26E-01	-3.44E-01	-4.79E-02	4.14E-01
150	singlet	-71.504871	8.21	66202	151.053	1.48E-02	1.77E-01	-5.66E-02	1.97E-01	2.71E-01
151	singlet	-71.504520	8.22	66279	150.878	2.59E-02	-5.91E-02	2.29E-01	2.69E-01	3.59E-01
152	singlet	-71.504248	8.22	66339	150.742	1.38E-02	-2.47E-01	-8.61E-02	-1.57E-02	2.62E-01
153	singlet	-71.503418	8.25	66521	150.329	2.76E-02	2.81E-01	-2.39E-01	1.44E-02	3.70E-01
154	singlet	-71.502769	8.27	66664	150.008	7.85E-03	-1.03E-01	1.22E-01	1.14E-01	1.96E-01
155	singlet	-71.502535	8.27	66715	149.892	2.36E-02	-1.25E-01	3.10E-01	-6.67E-02	3.41E-01
156	singlet	-71.502432	8.27	66738	149.842	2.78E-02	-7.04E-02	-1.95E-01	-3.07E-01	3.70E-01
157	singlet	-71.502230	8.28	66782	149.742	1.79E-02	-2.14E-01	1.14E-01	1.72E-01	2.97E-01
158	singlet	-71.501943	8.29	66845	149.601	1.66E-03	3.91E-02	7.78E-02	2.46E-02	9.05E-02
159	singlet	-71.501746	8.29	66888	149.504	6.35E-03	-4.68E-02	-7.09E-02	-1.55E-01	1.76E-01
160	singlet	-71.501164	8.31	67016	149.220	1.10E-02	-1.58E-01	1.02E-01	-1.35E-01	2.32E-01
161	singlet	-71.500809	8.32	67094	149.046	1.69E-02	2.11E-02	2.71E-01	-9.36E-02	2.87E-01
162	singlet	-71.500636	8.32	67132	148.962	8.64E-03	-1.74E-01	-4.99E-02	9.64E-02	2.05E-01
163	singlet	-71.499086	8.37	67472	148.211	2.58E-03	5.83E-03	-1.11E-01	1.17E-02	1.12E-01
164	singlet	-71.498434	8.38	67615	147.897	3.37E-02	-2.25E-01	-2.78E-01	1.90E-01	4.05E-01
165	singlet	-71.497899	8.40	67733	147.641	2.28E-02	-2.85E-01	-1.52E-01	-7.64E-02	3.33E-01
166	singlet	-71.497645	8.40	67788	147.520	2.69E-02	3.10E-01	7.64E-02	1.69E-01	3.61E-01
167	singlet	-71.497305	8.41	67863	147.357	2.29E-03	9.89E-02	3.54E-02	1.07E-02	1.05E-01
168	singlet	-71.497239	8.42	67878	147.326	1.18E-02	1.49E-01	1.74E-01	-6.93E-02	2.40E-01
169	singlet	-71.496896	8.42	67953	147.162	1.49E-03	-7.84E-02	-1.79E-02	2.75E-02	8.50E-02
170	singlet	-71.496741	8.43	67987	147.089	2.33E-04	-3.40E-03	-5.42E-03	-3.29E-02	3.36E-02
171	singlet	-71.495611	8.46	68235	146.554	2.35E-02	2.38E-01	1.61E-01	-1.74E-01	3.37E-01
172	singlet	-71.495071	8.47	68353	146.300	1.21E-02	2.70E-02	2.30E-01	-6.81E-02	2.41E-01
173	singlet	-71.494672	8.49	68441	146.113	3.18E-03	1.13E-01	4.91E-02	9.79E-03	1.23E-01
174	singlet	-71.494146	8.50	68556	145.867	3.81E-03	-1.19E-01	-1.13E-02	-6.16E-02	1.35E-01
175	singlet	-71.493901	8.51	68610	145.753	4.07E-03	-2.50E-02	-1.35E-01	2.04E-02	1.39E-01
176	singlet	-71.493301	8.52	68742	145.474	3.30E-03	-7.42E-02	1.01E-01	4.17E-03	1.25E-01
177	singlet	-71.492920	8.53	68826	145.296	9.40E-03	-1.63E-01	-1.06E-01	-8.39E-02	2.12E-01
178	singlet	-71.492341	8.55	68953	145.029	4.04E-03	7.71E-02	-1.10E-01	-3.29E-02	1.38E-01
179	singlet	-71.491411	8.57	69157	144.601	5.56E-03	-1.00E-01	1.18E-01	4.91E-02	1.62E-01
180	singlet	-71.491234	8.58	69196	144.519	1.66E-02	-1.57E-01	1.90E-01	1.33E-01	2.81E-01
181	singlet	-71.491174	8.58	69209	144.492	7.39E-03	-1.49E-01	1.03E-01	-4.59E-02	1.87E-01
182	singlet	-71.490979	8.59	69251	144.403	6.41E-03	-1.73E-01	-1.85E-02	-1.47E-03	1.74E-01
183	singlet	-71.490578	8.60	69340	144.219	7.53E-03	1.28E-01	1.02E-01	-9.38E-02	1.89E-01
184	singlet	-71.490018	8.61	69462	143.964	8.16E-03	1.85E-01	6.21E-02	-1.54E-02	1.96E-01
185	singlet	-71.489371	8.63	69604	143.670	2.58E-02	2.19E-01	-2.56E-01	-9.13E-02	3.49E-01
186	singlet	-71.488779	8.65	69734	143.403	1.19E-02	2.19E-01	-9.02E-02	-1.03E-02	2.37E-01
187	singlet	-71.488740	8.65	69743	143.385	2.35E-02	2.75E-01	-1.80E-01	-4.82E-02	3.33E-01
188	singlet	-71.488278	8.66	69844	143.177	3.80E-03	-3.44E-02	-3.00E-02	-1.25E-01	1.33E-01
189	singlet	-71.488134	8.66	69876	143.113	8.70E-03	1.36E-01	-6.04E-02	-1.36E-01	2.02E-01
190	singlet	-71.488004	8.67	69904	143.054	3.81E-03	-1.21E-01	-1.61E-02	5.47E-02	1.34E-01
191	singlet	-71.487591	8.68	69995	142.869	9.15E-03	2.01E-01	1.30E-02	-4.63E-02	2.07E-01
192	singlet	-71.487543	8.68	70006	142.847	8.69E-03	4.50E-02	-2.95E-02	1.94E-01	2.02E-01
193	singlet	-71.487028	8.69	70119	142.617	8.84E-04	5.10E-02	-2.78E-02	2.77E-02	6.44E-02
194	singlet	-71.486885	8.70	70150	142.553	1.79E-02	2.33E-01	-1.63E-01	5.47E-02	2.90E-01
195	singlet	-71.486616	8.70	70209	142.433	2.73E-02	2.50E-01	-1.69E-01	-1.92E-01	3.58E-01
196	singlet	-71.486497	8.71	70235	142.380	1.38E-02	1.33E-01	8.24E-02	2.01E-01	2.54E-01
197	singlet	-71.485947	8.72	70356	142.136	7.96E-03	9.25E-03	1.47E-01	-1.24E-01	1.93E-01
198	singlet	-71.485759	8.73	70397	142.053	3.06E-02	2.41E-01	-2.41E-01	-1.62E-01	3.78E-01
199	singlet	-71.485284	8.74	70501	141.843	4.78E-03	6.08E-02	-1.28E-01	4.52E-02	1.49E-01
200	singlet	-71.485061	8.75	70550	141.744	7.08E-03	7.39E-02	1.65E-01	1.55E-02	1.81E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.41Osc. strength : 1.31E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.0247	101a	-8.6175	83.63
99a	-13.0247	102a	-8.3044	1.65
99a	-13.0247	103a	-7.9787	11.41
99a	-13.0247	104a	-7.7357	2.03

2 singlet∆E (eV): 3.45Osc. strength : 2.35E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-12.8758	102a	-8.3044	7.5
100a	-12.8758	103a	-7.9787	22.87
100a	-12.8758	104a	-7.7357	67.04

3 singlet∆E (eV): 3.45Osc. strength : 3.31E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.0247	101a	-8.6175	11.68
99a	-13.0247	102a	-8.3044	4.14
99a	-13.0247	103a	-7.9787	71.25
99a	-13.0247	104a	-7.7357	9.74

4 singlet∆E (eV): 3.52Osc. strength : 1.38E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-12.8758	101a	-8.6175	35.22
100a	-12.8758	102a	-8.3044	57.23
100a	-12.8758	104a	-7.7357	6.56

5 singlet∆E (eV): 3.63Osc. strength : 1.73E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-13.5272	101a	-8.6175	5.44
97a	-13.3292	101a	-8.6175	22.03
97a	-13.3292	102a	-8.3044	2.69
98a	-13.0846	101a	-8.6175	66.77

6 singlet∆E (eV): 3.76Osc. strength : 1.19E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-13.5272	101a	-8.6175	2.32
97a	-13.3292	101a	-8.6175	27.52
97a	-13.3292	102a	-8.3044	8.26
98a	-13.0846	101a	-8.6175	6.76
98a	-13.0846	102a	-8.3044	51.7

7 singlet∆E (eV): 3.82Osc. strength : 1.70E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-12.8758	101a	-8.6175	63.97
100a	-12.8758	102a	-8.3044	34.73

8 singlet∆E (eV): 3.97Osc. strength : 3.06E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-13.5272	101a	-8.6175	21.46
97a	-13.3292	101a	-8.6175	21.72
97a	-13.3292	102a	-8.3044	6.92
98a	-13.0846	101a	-8.6175	22.98
98a	-13.0846	102a	-8.3044	24.75

9 singlet∆E (eV): 4.07Osc. strength : 2.31E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-13.5272	101a	-8.6175	65.92
97a	-13.3292	101a	-8.6175	26.73
98a	-13.0846	102a	-8.3044	5.62

10 singlet∆E (eV): 4.21Osc. strength : 7.95E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-13.3292	102a	-8.3044	1.5
99a	-13.0247	101a	-8.6175	3.71
99a	-13.0247	102a	-8.3044	91.62
99a	-13.0247	103a	-7.9787	2.03

11 singlet∆E (eV): 4.25Osc. strength : 2.78E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-13.5272	101a	-8.6175	2.41
96a	-13.5272	102a	-8.3044	4.29
97a	-13.3292	102a	-8.3044	75.68
98a	-13.0846	102a	-8.3044	14.78

12 singlet∆E (eV): 4.50Osc. strength : 1.50E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-13.5272	102a	-8.3044	1.87
100a	-12.8758	103a	-7.9787	74.19
100a	-12.8758	104a	-7.7357	22.92

13 singlet∆E (eV): 4.50Osc. strength : 1.67E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-13.5272	101a	-8.6175	1.24
96a	-13.5272	102a	-8.3044	90.77
97a	-13.3292	102a	-8.3044	2.99
100a	-12.8758	103a	-7.9787	1.58

14 singlet∆E (eV): 4.59Osc. strength : 1.62E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-14.0073	101a	-8.6175	9.21
96a	-13.5272	103a	-7.9787	4.01
98a	-13.0846	103a	-7.9787	79.64
98a	-13.0846	104a	-7.7357	1.58
99a	-13.0247	103a	-7.9787	1.12

15 singlet∆E (eV): 4.60Osc. strength : 2.31E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-14.0073	101a	-8.6175	89.81
98a	-13.0846	103a	-7.9787	7.91

16 singlet∆E (eV): 4.79Osc. strength : 6.10E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-13.5272	103a	-7.9787	15.22
97a	-13.3292	103a	-7.9787	50.89
97a	-13.3292	104a	-7.7357	1.74
98a	-13.0846	104a	-7.7357	23.54
99a	-13.0247	104a	-7.7357	6.29

17 singlet∆E (eV): 4.82Osc. strength : 2.60E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-13.3292	103a	-7.9787	3.1
98a	-13.0846	104a	-7.7357	3.05
99a	-13.0247	103a	-7.9787	11.52
99a	-13.0247	104a	-7.7357	80.74

18 singlet∆E (eV): 4.90Osc. strength : 9.81E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-14.0073	102a	-8.3044	1.03
96a	-13.5272	103a	-7.9787	28.81
96a	-13.5272	104a	-7.7357	2.05
97a	-13.3292	103a	-7.9787	4.46
97a	-13.3292	104a	-7.7357	24.41
98a	-13.0846	103a	-7.9787	1.58
98a	-13.0846	104a	-7.7357	34.53

19 singlet∆E (eV): 4.94Osc. strength : 3.12E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-14.0073	102a	-8.3044	98.3

20 singlet∆E (eV): 5.12Osc. strength : 2.85E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-13.5272	103a	-7.9787	28.55
96a	-13.5272	104a	-7.7357	44.83
97a	-13.3292	103a	-7.9787	11.45
97a	-13.3292	104a	-7.7357	5.94
98a	-13.0846	103a	-7.9787	1.85
98a	-13.0846	105a	-7.0497	1.17

21 singlet∆E (eV): 5.21Osc. strength : 4.09E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-13.5272	104a	-7.7357	13.68
97a	-13.3292	104a	-7.7357	42.83
98a	-13.0846	104a	-7.7357	8.76
98a	-13.0846	105a	-7.0497	4.67
100a	-12.8758	105a	-7.0497	18.2
100a	-12.8758	106a	-6.8672	1.21
100a	-12.8758	107a	-6.6368	1.07

22 singlet∆E (eV): 5.28Osc. strength : 2.24E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-14.0073	103a	-7.9787	2.62
95a	-14.0073	104a	-7.7357	1.07
95a	-14.0073	105a	-7.0497	1.42
95a	-14.0073	107a	-6.6368	1.17
96a	-13.5272	104a	-7.7357	6.57
96a	-13.5272	106a	-6.8672	1.6
97a	-13.3292	106a	-6.8672	1.92
98a	-13.0846	105a	-7.0497	29.12
100a	-12.8758	105a	-7.0497	41.81
100a	-12.8758	106a	-6.8672	3.7

23 singlet∆E (eV): 5.29Osc. strength : 1.96E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-14.0073	105a	-7.0497	2.54
95a	-14.0073	106a	-6.8672	1.32
95a	-14.0073	107a	-6.6368	1.83
96a	-13.5272	103a	-7.9787	3.6
96a	-13.5272	104a	-7.7357	6.89
96a	-13.5272	105a	-7.0497	2.06
96a	-13.5272	106a	-6.8672	2.04
97a	-13.3292	103a	-7.9787	2.13
97a	-13.3292	104a	-7.7357	10.33
97a	-13.3292	106a	-6.8672	1.09

Warning: Σc²_i < 50 %

24 singlet∆E (eV): 5.34Osc. strength : 1.09E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-14.0073	103a	-7.9787	17.72
95a	-14.0073	104a	-7.7357	1.03
95a	-14.0073	105a	-7.0497	2.59
95a	-14.0073	107a	-6.6368	1.37
96a	-13.5272	103a	-7.9787	4.07
96a	-13.5272	104a	-7.7357	11.71
96a	-13.5272	105a	-7.0497	1.8
96a	-13.5272	106a	-6.8672	2.63
97a	-13.3292	103a	-7.9787	4.08
97a	-13.3292	104a	-7.7357	3.07

25 singlet∆E (eV): 5.37Osc. strength : 1.22E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-14.0073	103a	-7.9787	11.68
95a	-14.0073	104a	-7.7357	1.82
95a	-14.0073	105a	-7.0497	5.4
95a	-14.0073	107a	-6.6368	2.2
96a	-13.5272	104a	-7.7357	2.73
96a	-13.5272	105a	-7.0497	6.43
96a	-13.5272	106a	-6.8672	3.26
97a	-13.3292	103a	-7.9787	4.42
97a	-13.3292	104a	-7.7357	2.53
97a	-13.3292	105a	-7.0497	1.09

Warning: Σc²_i < 50 %

26 singlet∆E (eV): 5.40Osc. strength : 2.69E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-14.0073	103a	-7.9787	55.13
96a	-13.5272	104a	-7.7357	1.67
97a	-13.3292	103a	-7.9787	1.43
97a	-13.3292	104a	-7.7357	1.02
98a	-13.0846	104a	-7.7357	1.65
98a	-13.0846	105a	-7.0497	4.8
98a	-13.0846	106a	-6.8672	1.26
99a	-13.0247	105a	-7.0497	25.43
99a	-13.0247	106a	-6.8672	1.27

27 singlet∆E (eV): 5.46Osc. strength : 1.69E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-14.0073	103a	-7.9787	9.88
96a	-13.5272	103a	-7.9787	5.03
96a	-13.5272	104a	-7.7357	6.19
96a	-13.5272	105a	-7.0497	2.55
97a	-13.3292	103a	-7.9787	7.46
98a	-13.0846	104a	-7.7357	4.6
98a	-13.0846	107a	-6.6368	1.21
99a	-13.0247	105a	-7.0497	53.27
99a	-13.0247	108a	-6.1269	2.05

28 singlet∆E (eV): 5.48Osc. strength : 6.61E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-14.8765	101a	-8.6175	94.61
94a	-14.8765	102a	-8.3044	1.57

29 singlet∆E (eV): 5.49Osc. strength : 4.55E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-12.8758	105a	-7.0497	8.01
100a	-12.8758	106a	-6.8672	87.29
100a	-12.8758	107a	-6.6368	2.41

30 singlet∆E (eV): 5.56Osc. strength : 2.26E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-14.0073	104a	-7.7357	1.1
96a	-13.5272	105a	-7.0497	1.75
97a	-13.3292	105a	-7.0497	85.78
97a	-13.3292	106a	-6.8672	4.15
97a	-13.3292	107a	-6.6368	2.18
98a	-13.0846	106a	-6.8672	1.21

31 singlet∆E (eV): 5.62Osc. strength : 1.19E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-14.0073	104a	-7.7357	25.96
96a	-13.5272	105a	-7.0497	9.21
96a	-13.5272	106a	-6.8672	3.54
97a	-13.3292	106a	-6.8672	10.63
98a	-13.0846	105a	-7.0497	6.69
98a	-13.0846	106a	-6.8672	31.7
98a	-13.0846	107a	-6.6368	6.38
99a	-13.0247	106a	-6.8672	1.92

32 singlet∆E (eV): 5.64Osc. strength : 2.98E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-12.8758	105a	-7.0497	1.98
100a	-12.8758	106a	-6.8672	4.5
100a	-12.8758	107a	-6.6368	87.26
100a	-12.8758	109a	-5.8365	1.83
100a	-12.8758	110a	-5.6251	1.11

33 singlet∆E (eV): 5.65Osc. strength : 2.29E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-13.0846	106a	-6.8672	4.37
99a	-13.0247	106a	-6.8672	88.5
99a	-13.0247	107a	-6.6368	1.62
99a	-13.0247	108a	-6.1269	1.59

34 singlet∆E (eV): 5.67Osc. strength : 3.58E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-14.0073	104a	-7.7357	60.93
95a	-14.0073	105a	-7.0497	4
96a	-13.5272	105a	-7.0497	4.11
96a	-13.5272	106a	-6.8672	1.48
97a	-13.3292	105a	-7.0497	2
97a	-13.3292	106a	-6.8672	5.93
98a	-13.0846	105a	-7.0497	1.39
98a	-13.0846	106a	-6.8672	2.34
98a	-13.0846	107a	-6.6368	12.67
100a	-12.8758	107a	-6.6368	1.13

35 singlet∆E (eV): 5.73Osc. strength : 1.30E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-14.0073	104a	-7.7357	3.05
96a	-13.5272	105a	-7.0497	2.71
96a	-13.5272	106a	-6.8672	2.49
97a	-13.3292	106a	-6.8672	14.82
98a	-13.0846	106a	-6.8672	8.11
98a	-13.0846	107a	-6.6368	55.97
99a	-13.0247	107a	-6.6368	3.35

36 singlet∆E (eV): 5.78Osc. strength : 3.72E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-15.1925	101a	-8.6175	1.39
98a	-13.0846	107a	-6.6368	3.96
99a	-13.0247	105a	-7.0497	1.73
99a	-13.0247	106a	-6.8672	2.34
99a	-13.0247	107a	-6.6368	82.91
99a	-13.0247	108a	-6.1269	4.63

37 singlet∆E (eV): 5.82Osc. strength : 5.15E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-15.1925	101a	-8.6175	8.98
94a	-14.8765	102a	-8.3044	3.66
95a	-14.0073	105a	-7.0497	2.06
95a	-14.0073	106a	-6.8672	1.61
96a	-13.5272	105a	-7.0497	39.75
96a	-13.5272	106a	-6.8672	2.06
96a	-13.5272	107a	-6.6368	5.67
97a	-13.3292	106a	-6.8672	12.07
97a	-13.3292	107a	-6.6368	11.06
98a	-13.0846	107a	-6.6368	3.26

38 singlet∆E (eV): 5.87Osc. strength : 1.10E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-15.1925	101a	-8.6175	3.13
94a	-14.8765	102a	-8.3044	3.4
95a	-14.0073	105a	-7.0497	5.02
96a	-13.5272	105a	-7.0497	6.44
96a	-13.5272	106a	-6.8672	43.72
96a	-13.5272	107a	-6.6368	3.23
97a	-13.3292	105a	-7.0497	2.33
97a	-13.3292	106a	-6.8672	20.61
97a	-13.3292	107a	-6.6368	3.74
98a	-13.0846	106a	-6.8672	1.46

39 singlet∆E (eV): 5.90Osc. strength : 5.96E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.3406	103a	-7.9787	1.26
93a	-15.1925	101a	-8.6175	37.95
93a	-15.1925	102a	-8.3044	12.01
94a	-14.8765	102a	-8.3044	12.59
96a	-13.5272	105a	-7.0497	1.32
96a	-13.5272	106a	-6.8672	1.47
97a	-13.3292	106a	-6.8672	2.74
97a	-13.3292	107a	-6.6368	17.72
98a	-13.0846	107a	-6.6368	2.65

40 singlet∆E (eV): 5.96Osc. strength : 3.55E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.0898	104a	-7.7357	1.87
94a	-14.8765	102a	-8.3044	22.69
94a	-14.8765	103a	-7.9787	1.09
94a	-14.8765	104a	-7.7357	1.51
95a	-14.0073	106a	-6.8672	2.88
96a	-13.5272	105a	-7.0497	2.47
96a	-13.5272	106a	-6.8672	3.95
97a	-13.3292	106a	-6.8672	10.43
97a	-13.3292	107a	-6.6368	33.58
97a	-13.3292	108a	-6.1269	1.05

41 singlet∆E (eV): 6.02Osc. strength : 9.63E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.0898	103a	-7.9787	1.07
91a	-16.0898	104a	-7.7357	3.38
93a	-15.1925	101a	-8.6175	11.69
93a	-15.1925	102a	-8.3044	18.46
94a	-14.8765	102a	-8.3044	32.5
94a	-14.8765	104a	-7.7357	2.12
96a	-13.5272	107a	-6.6368	3.89
97a	-13.3292	106a	-6.8672	2.12
97a	-13.3292	107a	-6.6368	14.23

42 singlet∆E (eV): 6.05Osc. strength : 5.57E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-15.1925	102a	-8.3044	2.54
93a	-15.1925	103a	-7.9787	1.55
97a	-13.3292	106a	-6.8672	1.34
97a	-13.3292	107a	-6.6368	2.57
99a	-13.0247	106a	-6.8672	1
99a	-13.0247	107a	-6.6368	4.21
99a	-13.0247	108a	-6.1269	71.24
99a	-13.0247	111a	-5.4252	4.49
99a	-13.0247	112a	-5.3105	1.87

43 singlet∆E (eV): 6.12Osc. strength : 1.13E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.3406	103a	-7.9787	4.14
93a	-15.1925	101a	-8.6175	17.3
93a	-15.1925	102a	-8.3044	58.95
96a	-13.5272	107a	-6.6368	5.73
99a	-13.0247	108a	-6.1269	3.73

44 singlet∆E (eV): 6.15Osc. strength : 1.30E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-14.8765	103a	-7.9787	21.35
94a	-14.8765	104a	-7.7357	2.77
96a	-13.5272	107a	-6.6368	6.67
98a	-13.0846	108a	-6.1269	1.59
100a	-12.8758	107a	-6.6368	2.49
100a	-12.8758	108a	-6.1269	9.84
100a	-12.8758	109a	-5.8365	35.98
100a	-12.8758	110a	-5.6251	8.22
100a	-12.8758	111a	-5.4252	2.49
100a	-12.8758	113a	-4.9659	1.52

45 singlet∆E (eV): 6.17Osc. strength : 1.06E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-14.0073	105a	-7.0497	1.81
95a	-14.0073	106a	-6.8672	4.14
96a	-13.5272	105a	-7.0497	1.94
96a	-13.5272	107a	-6.6368	7.19
96a	-13.5272	108a	-6.1269	4.29
97a	-13.3292	107a	-6.6368	4.52
97a	-13.3292	108a	-6.1269	16.2
97a	-13.3292	111a	-5.4252	1.36
98a	-13.0846	108a	-6.1269	40.91
100a	-12.8758	109a	-5.8365	7.22

46 singlet∆E (eV): 6.18Osc. strength : 3.17E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-15.1925	101a	-8.6175	3.01
93a	-15.1925	102a	-8.3044	1.98
93a	-15.1925	103a	-7.9787	2.72
94a	-14.8765	102a	-8.3044	1.31
95a	-14.0073	105a	-7.0497	5.54
95a	-14.0073	106a	-6.8672	4.16
96a	-13.5272	105a	-7.0497	1.31
96a	-13.5272	107a	-6.6368	45.12
97a	-13.3292	108a	-6.1269	5.44
98a	-13.0846	108a	-6.1269	16.15

47 singlet∆E (eV): 6.20Osc. strength : 4.14E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-14.8765	102a	-8.3044	1.74
94a	-14.8765	103a	-7.9787	67.62
96a	-13.5272	107a	-6.6368	2.18
100a	-12.8758	109a	-5.8365	11.23
100a	-12.8758	110a	-5.6251	5.73

48 singlet∆E (eV): 6.29Osc. strength : 1.58E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-12.8758	108a	-6.1269	82.03
100a	-12.8758	109a	-5.8365	9.63
100a	-12.8758	110a	-5.6251	3.28

49 singlet∆E (eV): 6.37Osc. strength : 1.38E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-14.8765	103a	-7.9787	1
95a	-14.0073	105a	-7.0497	7.6
95a	-14.0073	107a	-6.6368	7.01
97a	-13.3292	107a	-6.6368	1.4
97a	-13.3292	108a	-6.1269	2.79
97a	-13.3292	109a	-5.8365	7.07
97a	-13.3292	110a	-5.6251	2.58
98a	-13.0846	108a	-6.1269	1.05
98a	-13.0846	109a	-5.8365	53.48
98a	-13.0846	110a	-5.6251	5.24

50 singlet∆E (eV): 6.39Osc. strength : 7.55E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-15.1925	103a	-7.9787	3.69
94a	-14.8765	104a	-7.7357	1.31
95a	-14.0073	105a	-7.0497	27.48
95a	-14.0073	106a	-6.8672	8.71
95a	-14.0073	107a	-6.6368	31.59
96a	-13.5272	106a	-6.8672	3.84
96a	-13.5272	108a	-6.1269	1.11
97a	-13.3292	109a	-5.8365	2.99
98a	-13.0846	109a	-5.8365	5.59
98a	-13.0846	110a	-5.6251	3.7

51 singlet∆E (eV): 6.42Osc. strength : 6.62E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-15.1925	103a	-7.9787	5.71
94a	-14.8765	102a	-8.3044	3.55
94a	-14.8765	103a	-7.9787	1.74
94a	-14.8765	104a	-7.7357	50.07
100a	-12.8758	108a	-6.1269	1.08
100a	-12.8758	109a	-5.8365	3.44
100a	-12.8758	110a	-5.6251	23.38

52 singlet∆E (eV): 6.45Osc. strength : 4.21E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-15.1925	103a	-7.9787	7.34
94a	-14.8765	104a	-7.7357	13.54
95a	-14.0073	107a	-6.6368	1.47
98a	-13.0846	109a	-5.8365	1.51
100a	-12.8758	109a	-5.8365	19.92
100a	-12.8758	110a	-5.6251	42.32
100a	-12.8758	114a	-4.8989	1.02
100a	-12.8758	116a	-4.8139	2.1

53 singlet∆E (eV): 6.46Osc. strength : 3.00E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-15.1925	103a	-7.9787	38.09
94a	-14.8765	104a	-7.7357	8.61
95a	-14.0073	106a	-6.8672	1.12
95a	-14.0073	107a	-6.6368	1.31
96a	-13.5272	107a	-6.6368	1.43
96a	-13.5272	108a	-6.1269	5.1
97a	-13.3292	108a	-6.1269	17.61
98a	-13.0846	108a	-6.1269	8.81
98a	-13.0846	109a	-5.8365	1.33
98a	-13.0846	110a	-5.6251	3.16

54 singlet∆E (eV): 6.47Osc. strength : 1.88E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-15.1925	103a	-7.9787	28.12
94a	-14.8765	104a	-7.7357	7.04
96a	-13.5272	108a	-6.1269	6.69
97a	-13.3292	108a	-6.1269	23.54
98a	-13.0846	108a	-6.1269	17.67
98a	-13.0846	109a	-5.8365	3.57
98a	-13.0846	111a	-5.4252	4

55 singlet∆E (eV): 6.57Osc. strength : 3.28E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-15.9042	101a	-8.6175	91.29
98a	-13.0846	110a	-5.6251	4.35

56 singlet∆E (eV): 6.58Osc. strength : 1.22E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.0898	101a	-8.6175	1.2
92a	-15.9042	101a	-8.6175	6.68
94a	-14.8765	104a	-7.7357	2.19
95a	-14.0073	106a	-6.8672	1.64
95a	-14.0073	107a	-6.6368	1.79
96a	-13.5272	107a	-6.6368	1.52
96a	-13.5272	108a	-6.1269	6.16
97a	-13.3292	108a	-6.1269	1.59
97a	-13.3292	109a	-5.8365	1.26
97a	-13.3292	110a	-5.6251	3.02

Warning: Σc²_i < 50 %

57 singlet∆E (eV): 6.62Osc. strength : 1.96E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-14.0073	106a	-6.8672	1.77
96a	-13.5272	108a	-6.1269	58.2
97a	-13.3292	108a	-6.1269	18.95
97a	-13.3292	109a	-5.8365	1.44
97a	-13.3292	111a	-5.4252	1.77
98a	-13.0846	109a	-5.8365	2.46
98a	-13.0846	110a	-5.6251	6.85
98a	-13.0846	112a	-5.3105	1.15

58 singlet∆E (eV): 6.67Osc. strength : 1.87E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-15.1925	103a	-7.9787	1.19
98a	-13.0846	109a	-5.8365	1.74
99a	-13.0247	108a	-6.1269	2.05
99a	-13.0247	109a	-5.8365	66.66
99a	-13.0247	110a	-5.6251	4.3
99a	-13.0247	111a	-5.4252	3.42
99a	-13.0247	112a	-5.3105	14.48

59 singlet∆E (eV): 6.72Osc. strength : 2.49E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.0898	101a	-8.6175	89.35
93a	-15.1925	104a	-7.7357	2.65
97a	-13.3292	109a	-5.8365	1.4

60 singlet∆E (eV): 6.74Osc. strength : 2.18E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.0898	101a	-8.6175	1.43
93a	-15.1925	103a	-7.9787	2.32
93a	-15.1925	104a	-7.7357	82.78
97a	-13.3292	109a	-5.8365	4.08
100a	-12.8758	111a	-5.4252	1.55

61 singlet∆E (eV): 6.76Osc. strength : 6.09E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-13.5272	108a	-6.1269	1.87
96a	-13.5272	109a	-5.8365	1.13
97a	-13.3292	109a	-5.8365	12.45
97a	-13.3292	110a	-5.6251	1.02
98a	-13.0846	109a	-5.8365	1.03
98a	-13.0846	111a	-5.4252	1.13
100a	-12.8758	108a	-6.1269	1.87
100a	-12.8758	111a	-5.4252	64.13
100a	-12.8758	113a	-4.9659	2.8
100a	-12.8758	116a	-4.8139	2.94

62 singlet∆E (eV): 6.77Osc. strength : 5.04E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.0898	101a	-8.6175	1.58
93a	-15.1925	104a	-7.7357	6.69
95a	-14.0073	106a	-6.8672	1.84
96a	-13.5272	108a	-6.1269	5.44
96a	-13.5272	109a	-5.8365	4.01
97a	-13.3292	109a	-5.8365	36.91
97a	-13.3292	110a	-5.6251	2.88
98a	-13.0846	109a	-5.8365	3.34
98a	-13.0846	110a	-5.6251	2.35
98a	-13.0846	111a	-5.4252	6.42

63 singlet∆E (eV): 6.84Osc. strength : 7.70E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.3406	101a	-8.6175	5.57
91a	-16.0898	101a	-8.6175	1.23
91a	-16.0898	102a	-8.3044	2.27
92a	-15.9042	102a	-8.3044	1.81
94a	-14.8765	105a	-7.0497	1.83
95a	-14.0073	105a	-7.0497	1.2
95a	-14.0073	106a	-6.8672	1.7
95a	-14.0073	107a	-6.6368	6.1
95a	-14.0073	108a	-6.1269	5.12
96a	-13.5272	106a	-6.8672	2.17

Warning: Σc²_i < 50 %

64 singlet∆E (eV): 6.84Osc. strength : 2.49E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-14.0073	107a	-6.6368	2.25
95a	-14.0073	108a	-6.1269	2.07
97a	-13.3292	110a	-5.6251	1.12
98a	-13.0846	111a	-5.4252	7.72
99a	-13.0247	108a	-6.1269	3.42
99a	-13.0247	109a	-5.8365	10.58
99a	-13.0247	110a	-5.6251	17.14
99a	-13.0247	111a	-5.4252	35.28
99a	-13.0247	113a	-4.9659	2.53
99a	-13.0247	114a	-4.8989	3.38

65 singlet∆E (eV): 6.87Osc. strength : 4.41E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-14.8765	105a	-7.0497	11.2
94a	-14.8765	106a	-6.8672	1.21
99a	-13.0247	108a	-6.1269	1.37
99a	-13.0247	109a	-5.8365	6.35
99a	-13.0247	110a	-5.6251	17.97
99a	-13.0247	112a	-5.3105	50.96
99a	-13.0247	113a	-4.9659	1.52
99a	-13.0247	115a	-4.8450	1.86
99a	-13.0247	118a	-4.5925	1.21

66 singlet∆E (eV): 6.87Osc. strength : 1.73E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-15.9042	102a	-8.3044	5.25
94a	-14.8765	105a	-7.0497	57.32
94a	-14.8765	106a	-6.8672	6.1
94a	-14.8765	107a	-6.6368	2.8
97a	-13.3292	110a	-5.6251	1.9
99a	-13.0247	109a	-5.8365	2.44
99a	-13.0247	111a	-5.4252	1.04
99a	-13.0247	112a	-5.3105	12.98

67 singlet∆E (eV): 6.87Osc. strength : 8.36E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-14.8765	105a	-7.0497	1.65
99a	-13.0247	109a	-5.8365	4.33
99a	-13.0247	110a	-5.6251	49.98
99a	-13.0247	111a	-5.4252	24.22
99a	-13.0247	112a	-5.3105	8.73
99a	-13.0247	114a	-4.8989	2.11
99a	-13.0247	115a	-4.8450	1.07
99a	-13.0247	116a	-4.8139	1.23

68 singlet∆E (eV): 6.89Osc. strength : 2.05E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-15.9042	102a	-8.3044	79.97
94a	-14.8765	105a	-7.0497	6.62
95a	-14.0073	107a	-6.6368	1.89
95a	-14.0073	108a	-6.1269	2.44
98a	-13.0846	111a	-5.4252	1.09

69 singlet∆E (eV): 6.90Osc. strength : 6.18E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-15.9042	102a	-8.3044	6.57
95a	-14.0073	105a	-7.0497	3.25
95a	-14.0073	107a	-6.6368	7.89
95a	-14.0073	108a	-6.1269	9.82
96a	-13.5272	106a	-6.8672	2.69
96a	-13.5272	109a	-5.8365	6.9
96a	-13.5272	110a	-5.6251	3.96
97a	-13.3292	109a	-5.8365	3.48
97a	-13.3292	110a	-5.6251	2.19
97a	-13.3292	112a	-5.3105	4.67

70 singlet∆E (eV): 6.92Osc. strength : 2.99E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.3406	101a	-8.6175	9.98
91a	-16.0898	102a	-8.3044	1.14
92a	-15.9042	102a	-8.3044	1.56
94a	-14.8765	105a	-7.0497	1.67
95a	-14.0073	106a	-6.8672	2.38
95a	-14.0073	107a	-6.6368	1.65
95a	-14.0073	108a	-6.1269	4.94
96a	-13.5272	109a	-5.8365	7.06
96a	-13.5272	110a	-5.6251	2.56
97a	-13.3292	108a	-6.1269	1.9

Warning: Σc²_i < 50 %

71 singlet∆E (eV): 6.94Osc. strength : 1.08E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-14.0073	106a	-6.8672	1.23
96a	-13.5272	109a	-5.8365	16.68
96a	-13.5272	111a	-5.4252	2.43
96a	-13.5272	112a	-5.3105	1.65
97a	-13.3292	108a	-6.1269	1.28
97a	-13.3292	109a	-5.8365	1.26
97a	-13.3292	110a	-5.6251	40.92
97a	-13.3292	111a	-5.4252	1.36
97a	-13.3292	112a	-5.3105	3.76
97a	-13.3292	113a	-4.9659	1.19

72 singlet∆E (eV): 6.99Osc. strength : 1.43E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.3406	101a	-8.6175	31.23
90a	-16.3406	103a	-7.9787	1.25
91a	-16.0898	102a	-8.3044	2.4
95a	-14.0073	106a	-6.8672	1.44
95a	-14.0073	107a	-6.6368	2.74
95a	-14.0073	108a	-6.1269	9.84
96a	-13.5272	109a	-5.8365	9.65
96a	-13.5272	110a	-5.6251	4.79
97a	-13.3292	109a	-5.8365	8.91
97a	-13.3292	110a	-5.6251	2.15

73 singlet∆E (eV): 7.02Osc. strength : 1.97E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.0898	102a	-8.3044	1.68
100a	-12.8758	109a	-5.8365	3.57
100a	-12.8758	112a	-5.3105	55.5
100a	-12.8758	113a	-4.9659	22.31
100a	-12.8758	116a	-4.8139	3.39
100a	-12.8758	117a	-4.6782	7.9
100a	-12.8758	118a	-4.5925	1.1

74 singlet∆E (eV): 7.04Osc. strength : 1.03E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.0898	102a	-8.3044	2.87
91a	-16.0898	104a	-7.7357	1.18
96a	-13.5272	108a	-6.1269	4.37
96a	-13.5272	109a	-5.8365	6.64
96a	-13.5272	111a	-5.4252	1.05
96a	-13.5272	114a	-4.8989	1.19
97a	-13.3292	109a	-5.8365	1.78
97a	-13.3292	110a	-5.6251	4.75
97a	-13.3292	111a	-5.4252	50.12
97a	-13.3292	114a	-4.8989	1.54

75 singlet∆E (eV): 7.06Osc. strength : 1.00E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.3406	101a	-8.6175	26.25
91a	-16.0898	102a	-8.3044	2.92
95a	-14.0073	108a	-6.1269	1.49
96a	-13.5272	109a	-5.8365	9.31
97a	-13.3292	109a	-5.8365	8.23
97a	-13.3292	111a	-5.4252	6.72
97a	-13.3292	112a	-5.3105	2.13
98a	-13.0846	112a	-5.3105	22.32
98a	-13.0846	113a	-4.9659	8.18

76 singlet∆E (eV): 7.08Osc. strength : 8.36E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.0898	102a	-8.3044	54.78
91a	-16.0898	104a	-7.7357	1.34
94a	-14.8765	107a	-6.6368	1.11
96a	-13.5272	109a	-5.8365	10.56
97a	-13.3292	112a	-5.3105	4.96
97a	-13.3292	113a	-4.9659	1.18
98a	-13.0846	112a	-5.3105	1.9
98a	-13.0846	113a	-4.9659	3.79
98a	-13.0846	116a	-4.8139	1.08
98a	-13.0846	117a	-4.6782	1.55

77 singlet∆E (eV): 7.13Osc. strength : 2.85E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-15.9042	106a	-6.8672	1.39
93a	-15.1925	105a	-7.0497	1.49
94a	-14.8765	105a	-7.0497	7.31
94a	-14.8765	106a	-6.8672	63.19
94a	-14.8765	107a	-6.6368	1.34
100a	-12.8758	112a	-5.3105	3.36
100a	-12.8758	113a	-4.9659	5.68
100a	-12.8758	114a	-4.8989	4.61
100a	-12.8758	117a	-4.6782	4.37

78 singlet∆E (eV): 7.14Osc. strength : 1.08E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-14.8765	105a	-7.0497	2.07
94a	-14.8765	106a	-6.8672	15.75
100a	-12.8758	110a	-5.6251	1.64
100a	-12.8758	111a	-5.4252	1.1
100a	-12.8758	112a	-5.3105	15.47
100a	-12.8758	113a	-4.9659	22.48
100a	-12.8758	114a	-4.8989	16.21
100a	-12.8758	116a	-4.8139	1.02
100a	-12.8758	117a	-4.6782	15.69

79 singlet∆E (eV): 7.18Osc. strength : 2.32E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-16.7265	101a	-8.6175	1.32
93a	-15.1925	105a	-7.0497	21.37
96a	-13.5272	109a	-5.8365	5.09
96a	-13.5272	110a	-5.6251	51.05
96a	-13.5272	111a	-5.4252	3.27
97a	-13.3292	110a	-5.6251	3.1
98a	-13.0846	114a	-4.8989	1.26

80 singlet∆E (eV): 7.19Osc. strength : 1.66E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-16.7265	101a	-8.6175	1.48
90a	-16.3406	101a	-8.6175	1.04
90a	-16.3406	102a	-8.3044	1.02
92a	-15.9042	103a	-7.9787	1.02
92a	-15.9042	105a	-7.0497	1.67
93a	-15.1925	105a	-7.0497	60.29
93a	-15.1925	106a	-6.8672	1.53
95a	-14.0073	106a	-6.8672	1.93
95a	-14.0073	108a	-6.1269	1.84
96a	-13.5272	110a	-5.6251	13.41

81 singlet∆E (eV): 7.22Osc. strength : 1.14E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-16.7265	101a	-8.6175	43.28
90a	-16.3406	102a	-8.3044	2.39
90a	-16.3406	103a	-7.9787	1.23
95a	-14.0073	105a	-7.0497	1.53
95a	-14.0073	106a	-6.8672	3.89
95a	-14.0073	108a	-6.1269	1.12
96a	-13.5272	109a	-5.8365	1.04
96a	-13.5272	111a	-5.4252	3.95
96a	-13.5272	112a	-5.3105	1.19
97a	-13.3292	112a	-5.3105	1.26

82 singlet∆E (eV): 7.23Osc. strength : 1.48E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-16.7265	101a	-8.6175	20.05
90a	-16.3406	102a	-8.3044	1.64
93a	-15.1925	105a	-7.0497	1.23
95a	-14.0073	105a	-7.0497	1.39
95a	-14.0073	106a	-6.8672	2.63
95a	-14.0073	108a	-6.1269	1.95
96a	-13.5272	109a	-5.8365	1.21
96a	-13.5272	110a	-5.6251	2.03
96a	-13.5272	111a	-5.4252	1.53
96a	-13.5272	112a	-5.3105	1.69

Warning: Σc²_i < 50 %

83 singlet∆E (eV): 7.23Osc. strength : 5.89E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-16.7265	101a	-8.6175	6.55
90a	-16.3406	102a	-8.3044	13.06
95a	-14.0073	105a	-7.0497	1.37
95a	-14.0073	106a	-6.8672	2.34
95a	-14.0073	108a	-6.1269	2.46
96a	-13.5272	111a	-5.4252	5
96a	-13.5272	112a	-5.3105	1.46
97a	-13.3292	112a	-5.3105	1.06
98a	-13.0846	113a	-4.9659	2.56
98a	-13.0846	114a	-4.8989	1.61

Warning: Σc²_i < 50 %

84 singlet∆E (eV): 7.25Osc. strength : 3.54E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-16.7265	101a	-8.6175	18.29
99a	-13.0247	110a	-5.6251	2.48
99a	-13.0247	113a	-4.9659	14.06
99a	-13.0247	114a	-4.8989	6.33
99a	-13.0247	115a	-4.8450	38.01
99a	-13.0247	116a	-4.8139	3.17
99a	-13.0247	117a	-4.6782	7.88
99a	-13.0247	119a	-4.3179	1.23

85 singlet∆E (eV): 7.26Osc. strength : 2.87E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.3406	102a	-8.3044	1.18
92a	-15.9042	103a	-7.9787	60.08
92a	-15.9042	104a	-7.7357	2.04
92a	-15.9042	105a	-7.0497	2.98
92a	-15.9042	106a	-6.8672	14.95
93a	-15.1925	105a	-7.0497	1.29
93a	-15.1925	106a	-6.8672	2.25
94a	-14.8765	106a	-6.8672	2.79

86 singlet∆E (eV): 7.27Osc. strength : 1.09E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.3406	102a	-8.3044	61.89
90a	-16.3406	103a	-7.9787	3.33
91a	-16.0898	103a	-7.9787	1.04
92a	-15.9042	103a	-7.9787	3.84
92a	-15.9042	106a	-6.8672	1.54
94a	-14.8765	107a	-6.6368	4.78
95a	-14.0073	106a	-6.8672	1.27
95a	-14.0073	108a	-6.1269	1.05
96a	-13.5272	110a	-5.6251	1.27
96a	-13.5272	111a	-5.4252	1.42

87 singlet∆E (eV): 7.28Osc. strength : 3.73E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.0898	102a	-8.3044	1.52
94a	-14.8765	107a	-6.6368	7.58
95a	-14.0073	108a	-6.1269	1.89
96a	-13.5272	109a	-5.8365	1.93
96a	-13.5272	111a	-5.4252	5.7
96a	-13.5272	112a	-5.3105	5.8
97a	-13.3292	111a	-5.4252	1.38
97a	-13.3292	112a	-5.3105	23.28
97a	-13.3292	113a	-4.9659	1.71
98a	-13.0846	111a	-5.4252	1.39

88 singlet∆E (eV): 7.29Osc. strength : 5.53E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.3406	102a	-8.3044	4.07
91a	-16.0898	102a	-8.3044	1.22
92a	-15.9042	104a	-7.7357	1.75
92a	-15.9042	105a	-7.0497	5.44
92a	-15.9042	107a	-6.6368	1.49
94a	-14.8765	105a	-7.0497	1.09
94a	-14.8765	106a	-6.8672	3.9
94a	-14.8765	107a	-6.6368	53.92
95a	-14.0073	106a	-6.8672	1.87
96a	-13.5272	111a	-5.4252	1.65

89 singlet∆E (eV): 7.30Osc. strength : 2.51E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.3406	102a	-8.3044	1.92
91a	-16.0898	102a	-8.3044	5.47
94a	-14.8765	107a	-6.6368	6.73
95a	-14.0073	106a	-6.8672	3.95
95a	-14.0073	108a	-6.1269	3.06
96a	-13.5272	109a	-5.8365	4.35
96a	-13.5272	110a	-5.6251	1.2
96a	-13.5272	111a	-5.4252	14.9
97a	-13.3292	110a	-5.6251	1.93
97a	-13.3292	111a	-5.4252	7.32

90 singlet∆E (eV): 7.32Osc. strength : 9.65E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.0898	103a	-7.9787	5.19
91a	-16.0898	104a	-7.7357	4.04
93a	-15.1925	106a	-6.8672	1.84
95a	-14.0073	105a	-7.0497	3.56
95a	-14.0073	107a	-6.6368	4.27
95a	-14.0073	108a	-6.1269	17.01
95a	-14.0073	109a	-5.8365	1.1
96a	-13.5272	106a	-6.8672	2.98
96a	-13.5272	107a	-6.6368	1.03
96a	-13.5272	110a	-5.6251	3.93

Warning: Σc²_i < 50 %

91 singlet∆E (eV): 7.33Osc. strength : 1.20E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.0898	103a	-7.9787	1.19
92a	-15.9042	105a	-7.0497	1.16
95a	-14.0073	106a	-6.8672	11.6
95a	-14.0073	108a	-6.1269	17.56
95a	-14.0073	109a	-5.8365	12.22
95a	-14.0073	110a	-5.6251	2.98
96a	-13.5272	105a	-7.0497	1.57
96a	-13.5272	107a	-6.6368	2.14
96a	-13.5272	111a	-5.4252	6.06
96a	-13.5272	112a	-5.3105	7.33

92 singlet∆E (eV): 7.34Osc. strength : 8.38E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.3406	102a	-8.3044	3.39
90a	-16.3406	103a	-7.9787	7.33
91a	-16.0898	103a	-7.9787	23.99
91a	-16.0898	104a	-7.7357	8.25
92a	-15.9042	104a	-7.7357	2.21
92a	-15.9042	106a	-6.8672	1.04
93a	-15.1925	106a	-6.8672	1.03
94a	-14.8765	102a	-8.3044	2.1
94a	-14.8765	107a	-6.6368	3.65
95a	-14.0073	107a	-6.6368	1.66

93 singlet∆E (eV): 7.36Osc. strength : 1.88E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.3406	103a	-7.9787	1.61
91a	-16.0898	103a	-7.9787	4.61
91a	-16.0898	104a	-7.7357	1.62
100a	-12.8758	111a	-5.4252	4.61
100a	-12.8758	113a	-4.9659	4.52
100a	-12.8758	114a	-4.8989	32.29
100a	-12.8758	115a	-4.8450	9.19
100a	-12.8758	116a	-4.8139	29.75
100a	-12.8758	119a	-4.3179	1.97

94 singlet∆E (eV): 7.38Osc. strength : 3.51E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.0898	105a	-7.0497	1.04
92a	-15.9042	104a	-7.7357	11.47
92a	-15.9042	105a	-7.0497	41.34
92a	-15.9042	107a	-6.6368	12.7
93a	-15.1925	105a	-7.0497	1.14
93a	-15.1925	107a	-6.6368	3.13
94a	-14.8765	107a	-6.6368	8.14
95a	-14.0073	106a	-6.8672	1.39
96a	-13.5272	112a	-5.3105	1.73
97a	-13.3292	112a	-5.3105	2.55

95 singlet∆E (eV): 7.39Osc. strength : 1.66E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-15.9042	104a	-7.7357	2.17
92a	-15.9042	105a	-7.0497	5.23
92a	-15.9042	107a	-6.6368	1.59
96a	-13.5272	109a	-5.8365	1.14
96a	-13.5272	111a	-5.4252	3.96
96a	-13.5272	112a	-5.3105	35.25
97a	-13.3292	112a	-5.3105	20.22
97a	-13.3292	113a	-4.9659	3.69
97a	-13.3292	118a	-4.5925	1.66
98a	-13.0846	112a	-5.3105	1.65

96 singlet∆E (eV): 7.40Osc. strength : 7.04E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-15.9042	105a	-7.0497	1.35
95a	-14.0073	106a	-6.8672	2.79
95a	-14.0073	107a	-6.6368	1.72
95a	-14.0073	109a	-5.8365	54.36
95a	-14.0073	110a	-5.6251	5.41
95a	-14.0073	113a	-4.9659	1.98
96a	-13.5272	109a	-5.8365	1.08
96a	-13.5272	112a	-5.3105	1.13
98a	-13.0846	116a	-4.8139	3.36
100a	-12.8758	113a	-4.9659	1.94

97 singlet∆E (eV): 7.41Osc. strength : 3.14E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.3406	103a	-7.9787	1.84
91a	-16.0898	103a	-7.9787	1.99
95a	-14.0073	109a	-5.8365	5.69
100a	-12.8758	111a	-5.4252	3.47
100a	-12.8758	112a	-5.3105	1.25
100a	-12.8758	113a	-4.9659	13.08
100a	-12.8758	114a	-4.8989	5.61
100a	-12.8758	116a	-4.8139	4.08
100a	-12.8758	117a	-4.6782	48.11
100a	-12.8758	119a	-4.3179	1.9

98 singlet∆E (eV): 7.43Osc. strength : 3.26E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.3406	103a	-7.9787	5.55
91a	-16.0898	103a	-7.9787	3.1
92a	-15.9042	103a	-7.9787	1.51
92a	-15.9042	106a	-6.8672	1.79
93a	-15.1925	106a	-6.8672	4.43
98a	-13.0846	113a	-4.9659	1.71
99a	-13.0247	111a	-5.4252	6.57
99a	-13.0247	112a	-5.3105	2.46
99a	-13.0247	113a	-4.9659	25.88
99a	-13.0247	114a	-4.8989	5.41

99 singlet∆E (eV): 7.44Osc. strength : 2.90E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-16.7265	102a	-8.3044	2.01
90a	-16.3406	103a	-7.9787	1.4
91a	-16.0898	102a	-8.3044	2.55
93a	-15.1925	106a	-6.8672	2.08
96a	-13.5272	111a	-5.4252	3.97
96a	-13.5272	112a	-5.3105	4.59
97a	-13.3292	111a	-5.4252	2.25
97a	-13.3292	112a	-5.3105	1.13
97a	-13.3292	113a	-4.9659	2.7
97a	-13.3292	114a	-4.8989	1.98

Warning: Σc²_i < 50 %

100 singlet∆E (eV): 7.44Osc. strength : 5.08E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.3406	103a	-7.9787	2.25
91a	-16.0898	104a	-7.7357	1.57
92a	-15.9042	103a	-7.9787	14.8
92a	-15.9042	104a	-7.7357	7.95
92a	-15.9042	105a	-7.0497	1.36
92a	-15.9042	106a	-6.8672	11.66
93a	-15.1925	105a	-7.0497	1.2
93a	-15.1925	106a	-6.8672	33.85
98a	-13.0846	113a	-4.9659	3.13
99a	-13.0247	113a	-4.9659	4.87

101 singlet∆E (eV): 7.48Osc. strength : 1.92E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.3406	101a	-8.6175	2.17
90a	-16.3406	103a	-7.9787	24.99
90a	-16.3406	104a	-7.7357	1.29
91a	-16.0898	103a	-7.9787	20.51
92a	-15.9042	103a	-7.9787	3.18
92a	-15.9042	104a	-7.7357	3.62
92a	-15.9042	106a	-6.8672	1.46
93a	-15.1925	101a	-8.6175	1.79
93a	-15.1925	106a	-6.8672	2.6
93a	-15.1925	107a	-6.6368	1.19

102 singlet∆E (eV): 7.49Osc. strength : 1.66E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.3406	103a	-7.9787	3.58
91a	-16.0898	103a	-7.9787	4.39
93a	-15.1925	107a	-6.6368	1.06
98a	-13.0846	114a	-4.8989	3.24
98a	-13.0846	116a	-4.8139	3.25
98a	-13.0846	117a	-4.6782	1.79
100a	-12.8758	110a	-5.6251	1.08
100a	-12.8758	111a	-5.4252	1.1
100a	-12.8758	114a	-4.8989	1.18
100a	-12.8758	115a	-4.8450	59.32

103 singlet∆E (eV): 7.50Osc. strength : 6.02E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.3406	103a	-7.9787	1.94
91a	-16.0898	103a	-7.9787	2.34
92a	-15.9042	104a	-7.7357	1.08
96a	-13.5272	110a	-5.6251	1.02
96a	-13.5272	111a	-5.4252	2.75
96a	-13.5272	112a	-5.3105	3.97
97a	-13.3292	111a	-5.4252	1.39
97a	-13.3292	112a	-5.3105	3.23
97a	-13.3292	116a	-4.8139	1.3
97a	-13.3292	117a	-4.6782	1.07

Warning: Σc²_i < 50 %

104 singlet∆E (eV): 7.51Osc. strength : 3.35E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.3406	103a	-7.9787	1.02
92a	-15.9042	103a	-7.9787	6.36
92a	-15.9042	104a	-7.7357	11.3
92a	-15.9042	105a	-7.0497	9.07
92a	-15.9042	106a	-6.8672	13.82
93a	-15.1925	105a	-7.0497	2.61
93a	-15.1925	106a	-6.8672	33.42
93a	-15.1925	107a	-6.6368	2.68
98a	-13.0846	115a	-4.8450	2.06
98a	-13.0846	116a	-4.8139	1.72

105 singlet∆E (eV): 7.51Osc. strength : 1.28E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-15.9042	104a	-7.7357	1.45
92a	-15.9042	106a	-6.8672	1.22
93a	-15.1925	106a	-6.8672	3.38
98a	-13.0846	114a	-4.8989	3.72
98a	-13.0846	116a	-4.8139	2.53
99a	-13.0247	110a	-5.6251	1.82
99a	-13.0247	111a	-5.4252	1.14
99a	-13.0247	113a	-4.9659	7.83
99a	-13.0247	114a	-4.8989	43.06
99a	-13.0247	115a	-4.8450	20.34

106 singlet∆E (eV): 7.54Osc. strength : 5.20E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-16.7265	102a	-8.3044	1.92
90a	-16.3406	103a	-7.9787	2.28
93a	-15.1925	106a	-6.8672	1.62
95a	-14.0073	110a	-5.6251	8.39
97a	-13.3292	110a	-5.6251	1.67
97a	-13.3292	111a	-5.4252	2.16
97a	-13.3292	113a	-4.9659	3.98
97a	-13.3292	116a	-4.8139	4.19
98a	-13.0846	113a	-4.9659	1.59
98a	-13.0846	114a	-4.8989	1.18

Warning: Σc²_i < 50 %

107 singlet∆E (eV): 7.55Osc. strength : 1.52E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.3406	101a	-8.6175	1.07
90a	-16.3406	103a	-7.9787	3.66
91a	-16.0898	102a	-8.3044	1.49
91a	-16.0898	103a	-7.9787	13.77
91a	-16.0898	104a	-7.7357	32.89
92a	-15.9042	104a	-7.7357	1.74
94a	-14.8765	102a	-8.3044	1.03
97a	-13.3292	111a	-5.4252	1.05
97a	-13.3292	113a	-4.9659	1.32
97a	-13.3292	117a	-4.6782	2.04

108 singlet∆E (eV): 7.58Osc. strength : 2.21E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-16.7265	102a	-8.3044	23.32
90a	-16.3406	103a	-7.9787	1.36
92a	-15.9042	104a	-7.7357	1
93a	-15.1925	107a	-6.6368	11.88
95a	-14.0073	109a	-5.8365	4.02
95a	-14.0073	110a	-5.6251	22.63
97a	-13.3292	113a	-4.9659	2.27
97a	-13.3292	114a	-4.8989	3
98a	-13.0846	116a	-4.8139	4.13
98a	-13.0846	117a	-4.6782	3.36

109 singlet∆E (eV): 7.59Osc. strength : 8.66E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-16.7265	102a	-8.3044	9.33
93a	-15.1925	107a	-6.6368	9.79
95a	-14.0073	110a	-5.6251	9.04
96a	-13.5272	112a	-5.3105	1.2
97a	-13.3292	113a	-4.9659	1.52
98a	-13.0846	115a	-4.8450	1.42
99a	-13.0247	111a	-5.4252	1.55
99a	-13.0247	112a	-5.3105	1.31
99a	-13.0247	115a	-4.8450	3.29
99a	-13.0247	116a	-4.8139	31.66

110 singlet∆E (eV): 7.60Osc. strength : 6.63E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-16.7265	102a	-8.3044	7.28
90a	-16.3406	103a	-7.9787	5.72
91a	-16.0898	104a	-7.7357	4.86
93a	-15.1925	107a	-6.6368	9.86
95a	-14.0073	110a	-5.6251	6.54
96a	-13.5272	114a	-4.8989	1.75
97a	-13.3292	114a	-4.8989	4.22
97a	-13.3292	116a	-4.8139	1.94
98a	-13.0846	116a	-4.8139	14.11
98a	-13.0846	117a	-4.6782	6.93

111 singlet∆E (eV): 7.61Osc. strength : 2.07E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-16.7265	102a	-8.3044	2.21
91a	-16.0898	103a	-7.9787	2.21
91a	-16.0898	104a	-7.7357	9.39
93a	-15.1925	106a	-6.8672	2.52
93a	-15.1925	107a	-6.6368	42.16
95a	-14.0073	110a	-5.6251	1.01
97a	-13.3292	116a	-4.8139	2.39
98a	-13.0846	114a	-4.8989	1.13
98a	-13.0846	115a	-4.8450	9.74
98a	-13.0846	116a	-4.8139	2.07

112 singlet∆E (eV): 7.62Osc. strength : 7.86E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-16.7265	102a	-8.3044	41.75
93a	-15.1925	107a	-6.6368	1.45
95a	-14.0073	109a	-5.8365	2.76
95a	-14.0073	110a	-5.6251	18.38
96a	-13.5272	111a	-5.4252	1.43
97a	-13.3292	113a	-4.9659	13.43
97a	-13.3292	116a	-4.8139	1.05
98a	-13.0846	116a	-4.8139	1.22
98a	-13.0846	118a	-4.5925	1.15

113 singlet∆E (eV): 7.64Osc. strength : 4.30E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-15.1925	107a	-6.6368	1.23
95a	-14.0073	105a	-7.0497	1.34
95a	-14.0073	110a	-5.6251	8.21
96a	-13.5272	111a	-5.4252	6.49
96a	-13.5272	112a	-5.3105	7.36
96a	-13.5272	113a	-4.9659	1.33
96a	-13.5272	116a	-4.8139	2.08
96a	-13.5272	118a	-4.5925	1.87
97a	-13.3292	113a	-4.9659	27.95
97a	-13.3292	114a	-4.8989	2.09

114 singlet∆E (eV): 7.67Osc. strength : 2.70E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-17.2811	101a	-8.6175	1.93
88a	-17.2217	101a	-8.6175	1.82
92a	-15.9042	104a	-7.7357	1.27
93a	-15.1925	107a	-6.6368	2.66
95a	-14.0073	111a	-5.4252	1.21
96a	-13.5272	111a	-5.4252	2.4
96a	-13.5272	113a	-4.9659	3.36
96a	-13.5272	118a	-4.5925	2.21
97a	-13.3292	113a	-4.9659	5.97
97a	-13.3292	114a	-4.8989	25.13

Warning: Σc²_i < 50 %

115 singlet∆E (eV): 7.68Osc. strength : 3.93E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-17.2811	101a	-8.6175	1.36
88a	-17.2217	101a	-8.6175	2.37
96a	-13.5272	113a	-4.9659	1.46
97a	-13.3292	113a	-4.9659	2.09
98a	-13.0846	113a	-4.9659	1.23
98a	-13.0846	118a	-4.5925	2.61
99a	-13.0247	113a	-4.9659	17.99
99a	-13.0247	114a	-4.8989	10.59
99a	-13.0247	116a	-4.8139	20.86
99a	-13.0247	117a	-4.6782	1.57

116 singlet∆E (eV): 7.70Osc. strength : 3.20E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-17.5123	101a	-8.6175	4.79
87a	-17.2811	101a	-8.6175	31.53
88a	-17.2217	101a	-8.6175	42.75
89a	-16.7265	102a	-8.3044	2.43
92a	-15.9042	104a	-7.7357	3.45
92a	-15.9042	106a	-6.8672	2.48
98a	-13.0846	118a	-4.5925	1.79

117 singlet∆E (eV): 7.71Osc. strength : 1.07E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-17.2811	101a	-8.6175	1.45
88a	-17.2217	101a	-8.6175	2.06
91a	-16.0898	104a	-7.7357	4.94
92a	-15.9042	103a	-7.9787	1.63
92a	-15.9042	104a	-7.7357	38.65
92a	-15.9042	105a	-7.0497	3.07
92a	-15.9042	106a	-6.8672	30.63
92a	-15.9042	107a	-6.6368	4.78
93a	-15.1925	107a	-6.6368	1.86

118 singlet∆E (eV): 7.71Osc. strength : 1.99E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-14.0073	111a	-5.4252	2.74
95a	-14.0073	112a	-5.3105	1.12
96a	-13.5272	111a	-5.4252	2.38
96a	-13.5272	112a	-5.3105	1.74
96a	-13.5272	113a	-4.9659	4.21
96a	-13.5272	114a	-4.8989	5.48
96a	-13.5272	115a	-4.8450	1.75
96a	-13.5272	116a	-4.8139	1.38
97a	-13.3292	113a	-4.9659	1.3
97a	-13.3292	114a	-4.8989	34.09

119 singlet∆E (eV): 7.77Osc. strength : 9.18E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-14.0073	111a	-5.4252	1.6
96a	-13.5272	114a	-4.8989	1.22
96a	-13.5272	116a	-4.8139	2.04
97a	-13.3292	113a	-4.9659	2.22
97a	-13.3292	115a	-4.8450	49.7
97a	-13.3292	116a	-4.8139	13.9
97a	-13.3292	118a	-4.5925	2.97
98a	-13.0846	111a	-5.4252	1.03
98a	-13.0846	115a	-4.8450	2.94
98a	-13.0846	116a	-4.8139	1.66

120 singlet∆E (eV): 7.79Osc. strength : 1.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-17.5123	101a	-8.6175	7.93
89a	-16.7265	102a	-8.3044	1.05
95a	-14.0073	111a	-5.4252	16.09
95a	-14.0073	112a	-5.3105	6.43
95a	-14.0073	114a	-4.8989	1.17
96a	-13.5272	113a	-4.9659	9.05
96a	-13.5272	114a	-4.8989	5.95
97a	-13.3292	113a	-4.9659	2.8
97a	-13.3292	114a	-4.8989	2.95
97a	-13.3292	115a	-4.8450	10.66

121 singlet∆E (eV): 7.81Osc. strength : 2.50E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-12.8758	113a	-4.9659	1.02
100a	-12.8758	115a	-4.8450	1.13
100a	-12.8758	116a	-4.8139	3.65
100a	-12.8758	118a	-4.5925	70.01
100a	-12.8758	119a	-4.3179	14.71

122 singlet∆E (eV): 7.81Osc. strength : 1.91E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-17.5123	101a	-8.6175	2.86
95a	-14.0073	111a	-5.4252	33.24
95a	-14.0073	112a	-5.3105	23.19
95a	-14.0073	114a	-4.8989	1.94
95a	-14.0073	115a	-4.8450	1.12
96a	-13.5272	114a	-4.8989	1.02
97a	-13.3292	115a	-4.8450	3
97a	-13.3292	116a	-4.8139	13.67
98a	-13.0846	117a	-4.6782	1.31
98a	-13.0846	118a	-4.5925	1.86

123 singlet∆E (eV): 7.82Osc. strength : 1.55E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-17.5123	101a	-8.6175	3.09
86a	-17.3487	101a	-8.6175	2.64
86a	-17.3487	102a	-8.3044	12.83
87a	-17.2811	101a	-8.6175	20.49
87a	-17.2811	102a	-8.3044	5.37
88a	-17.2217	101a	-8.6175	6.1
88a	-17.2217	102a	-8.3044	12
89a	-16.7265	103a	-7.9787	1.15
95a	-14.0073	112a	-5.3105	1.98
96a	-13.5272	113a	-4.9659	11.76

124 singlet∆E (eV): 7.84Osc. strength : 9.98E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-17.5123	101a	-8.6175	5.39
86a	-17.3487	102a	-8.3044	4.53
87a	-17.2811	101a	-8.6175	1.16
87a	-17.2811	102a	-8.3044	1.27
88a	-17.2217	101a	-8.6175	2.81
88a	-17.2217	102a	-8.3044	5.36
95a	-14.0073	112a	-5.3105	2.98
96a	-13.5272	113a	-4.9659	16.36
96a	-13.5272	114a	-4.8989	6.33
97a	-13.3292	116a	-4.8139	4.01

125 singlet∆E (eV): 7.84Osc. strength : 3.98E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-17.3487	102a	-8.3044	3.32
87a	-17.2811	101a	-8.6175	1.95
87a	-17.2811	102a	-8.3044	1.1
88a	-17.2217	101a	-8.6175	1.99
88a	-17.2217	102a	-8.3044	3.59
91a	-16.0898	104a	-7.7357	1.14
96a	-13.5272	113a	-4.9659	9.54
96a	-13.5272	114a	-4.8989	4.57
97a	-13.3292	116a	-4.8139	3.56
99a	-13.0247	117a	-4.6782	1.65

Warning: Σc²_i < 50 %

126 singlet∆E (eV): 7.84Osc. strength : 1.72E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-13.0846	117a	-4.6782	1.67
99a	-13.0247	113a	-4.9659	1.8
99a	-13.0247	114a	-4.8989	3.44
99a	-13.0247	115a	-4.8450	2.91
99a	-13.0247	116a	-4.8139	9.1
99a	-13.0247	117a	-4.6782	74.1

127 singlet∆E (eV): 7.86Osc. strength : 6.41E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-17.5123	101a	-8.6175	53.67
85a	-17.5123	102a	-8.3044	1.92
87a	-17.2811	101a	-8.6175	4.45
88a	-17.2217	102a	-8.3044	1.09
96a	-13.5272	113a	-4.9659	18.52
96a	-13.5272	114a	-4.8989	1.71
97a	-13.3292	113a	-4.9659	1.18
97a	-13.3292	115a	-4.8450	1.31
98a	-13.0846	118a	-4.5925	1.65
99a	-13.0247	117a	-4.6782	1.71

128 singlet∆E (eV): 7.87Osc. strength : 1.26E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-17.5123	101a	-8.6175	3.21
93a	-15.1925	108a	-6.1269	1.36
95a	-14.0073	111a	-5.4252	1.68
95a	-14.0073	112a	-5.3105	1.75
96a	-13.5272	110a	-5.6251	1.39
96a	-13.5272	113a	-4.9659	3.31
96a	-13.5272	114a	-4.8989	2.1
96a	-13.5272	115a	-4.8450	2.32
96a	-13.5272	116a	-4.8139	49.24
96a	-13.5272	118a	-4.5925	2.01

129 singlet∆E (eV): 7.90Osc. strength : 4.18E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-17.5123	101a	-8.6175	1.08
90a	-16.3406	104a	-7.7357	1.1
95a	-14.0073	112a	-5.3105	1.19
96a	-13.5272	114a	-4.8989	6.15
96a	-13.5272	115a	-4.8450	60.55
97a	-13.3292	116a	-4.8139	1.46
97a	-13.3292	117a	-4.6782	7.02
98a	-13.0846	117a	-4.6782	1.66
98a	-13.0846	119a	-4.3179	2.14

130 singlet∆E (eV): 7.92Osc. strength : 1.57E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-17.5123	101a	-8.6175	2.08
88a	-17.2217	101a	-8.6175	1.16
90a	-16.3406	103a	-7.9787	3.01
90a	-16.3406	104a	-7.7357	42.29
95a	-14.0073	112a	-5.3105	2.29
96a	-13.5272	114a	-4.8989	19.26
96a	-13.5272	116a	-4.8139	4.73
97a	-13.3292	114a	-4.8989	1.35
97a	-13.3292	116a	-4.8139	3.62
97a	-13.3292	117a	-4.6782	1.28

131 singlet∆E (eV): 7.93Osc. strength : 3.01E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-14.0073	107a	-6.6368	1.13
95a	-14.0073	109a	-5.8365	2.67
95a	-14.0073	111a	-5.4252	25.07
95a	-14.0073	112a	-5.3105	41.38
95a	-14.0073	113a	-4.9659	4.75
95a	-14.0073	118a	-4.5925	1.49
96a	-13.5272	113a	-4.9659	3.95
96a	-13.5272	115a	-4.8450	1.79
96a	-13.5272	116a	-4.8139	4.2
97a	-13.3292	117a	-4.6782	1.8

132 singlet∆E (eV): 7.94Osc. strength : 3.11E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-17.2811	101a	-8.6175	2.38
88a	-17.2217	101a	-8.6175	1.54
89a	-16.7265	103a	-7.9787	11.09
90a	-16.3406	103a	-7.9787	2.03
90a	-16.3406	104a	-7.7357	27.36
93a	-15.1925	108a	-6.1269	1.31
94a	-14.8765	109a	-5.8365	2.5
96a	-13.5272	114a	-4.8989	8.68
96a	-13.5272	115a	-4.8450	5.49
96a	-13.5272	116a	-4.8139	5

133 singlet∆E (eV): 7.96Osc. strength : 4.77E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-17.5123	101a	-8.6175	3.48
86a	-17.3487	101a	-8.6175	17.25
86a	-17.3487	102a	-8.3044	4.78
87a	-17.2811	101a	-8.6175	14.3
87a	-17.2811	102a	-8.3044	1.15
88a	-17.2217	101a	-8.6175	18.8
88a	-17.2217	102a	-8.3044	5.56
90a	-16.3406	104a	-7.7357	5.99
94a	-14.8765	108a	-6.1269	4.19
94a	-14.8765	109a	-5.8365	12.17

134 singlet∆E (eV): 7.96Osc. strength : 1.85E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-17.3487	101a	-8.6175	7.22
86a	-17.3487	102a	-8.3044	1.91
87a	-17.2811	101a	-8.6175	5.26
88a	-17.2217	101a	-8.6175	5.6
88a	-17.2217	102a	-8.3044	2.79
91a	-16.0898	105a	-7.0497	2.14
91a	-16.0898	107a	-6.6368	1.53
93a	-15.1925	108a	-6.1269	1.48
94a	-14.8765	108a	-6.1269	18.08
94a	-14.8765	109a	-5.8365	28.32

135 singlet∆E (eV): 7.98Osc. strength : 8.97E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-16.7265	103a	-7.9787	4.13
90a	-16.3406	104a	-7.7357	2.4
93a	-15.1925	108a	-6.1269	20.86
94a	-14.8765	109a	-5.8365	11.44
96a	-13.5272	115a	-4.8450	3.43
96a	-13.5272	116a	-4.8139	9.25
96a	-13.5272	117a	-4.6782	2.04
97a	-13.3292	117a	-4.6782	22.93
98a	-13.0846	117a	-4.6782	4.4
98a	-13.0846	119a	-4.3179	4.93

136 singlet∆E (eV): 7.98Osc. strength : 3.17E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-16.7265	103a	-7.9787	2.31
90a	-16.3406	104a	-7.7357	2.29
90a	-16.3406	105a	-7.0497	1.42
93a	-15.1925	108a	-6.1269	48.62
94a	-14.8765	108a	-6.1269	3.95
96a	-13.5272	113a	-4.9659	1.03
96a	-13.5272	114a	-4.8989	1.56
97a	-13.3292	117a	-4.6782	8.38
98a	-13.0846	117a	-4.6782	2.04
98a	-13.0846	118a	-4.5925	1.29

137 singlet∆E (eV): 8.01Osc. strength : 1.74E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-17.5123	103a	-7.9787	8.2
85a	-17.5123	104a	-7.7357	1.3
89a	-16.7265	103a	-7.9787	40.36
94a	-14.8765	108a	-6.1269	5.48
94a	-14.8765	109a	-5.8365	3.73
96a	-13.5272	114a	-4.8989	3.08
96a	-13.5272	115a	-4.8450	4.2
96a	-13.5272	116a	-4.8139	1.76
97a	-13.3292	118a	-4.5925	1.93
98a	-13.0846	118a	-4.5925	2.88

138 singlet∆E (eV): 8.03Osc. strength : 3.48E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-17.5123	103a	-7.9787	1.17
87a	-17.2811	102a	-8.3044	7.32
88a	-17.2217	102a	-8.3044	5.17
89a	-16.7265	103a	-7.9787	10.68
91a	-16.0898	105a	-7.0497	1.28
93a	-15.1925	108a	-6.1269	3.96
94a	-14.8765	108a	-6.1269	34.59
94a	-14.8765	109a	-5.8365	18.19
94a	-14.8765	111a	-5.4252	1.66
96a	-13.5272	115a	-4.8450	1.07

139 singlet∆E (eV): 8.04Osc. strength : 1.61E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-17.5123	103a	-7.9787	1.09
89a	-16.7265	103a	-7.9787	6.65
93a	-15.1925	108a	-6.1269	2.84
94a	-14.8765	108a	-6.1269	3.95
94a	-14.8765	109a	-5.8365	3.81
94a	-14.8765	110a	-5.6251	1.08
96a	-13.5272	116a	-4.8139	1.84
96a	-13.5272	118a	-4.5925	4.78
97a	-13.3292	117a	-4.6782	14.18
97a	-13.3292	118a	-4.5925	12.66

140 singlet∆E (eV): 8.06Osc. strength : 1.11E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-17.3487	101a	-8.6175	2.31
87a	-17.2811	102a	-8.3044	14.21
88a	-17.2217	102a	-8.3044	12.42
93a	-15.1925	108a	-6.1269	3.49
94a	-14.8765	108a	-6.1269	4.57
94a	-14.8765	109a	-5.8365	4.31
96a	-13.5272	118a	-4.5925	4.7
97a	-13.3292	117a	-4.6782	2.38
97a	-13.3292	118a	-4.5925	13.02
98a	-13.0846	118a	-4.5925	7.87

141 singlet∆E (eV): 8.07Osc. strength : 1.77E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-17.2811	102a	-8.3044	12.93
88a	-17.2217	102a	-8.3044	9.29
94a	-14.8765	110a	-5.6251	1.95
96a	-13.5272	118a	-4.5925	4.85
97a	-13.3292	117a	-4.6782	5.03
97a	-13.3292	118a	-4.5925	7.07
98a	-13.0846	118a	-4.5925	5.73
98a	-13.0846	119a	-4.3179	7.07
98a	-13.0846	120a	-4.0828	3.35
100a	-12.8758	119a	-4.3179	3.71

142 singlet∆E (eV): 8.08Osc. strength : 3.75E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-17.3487	101a	-8.6175	1.71
87a	-17.2811	102a	-8.3044	14.7
88a	-17.2217	102a	-8.3044	10.95
94a	-14.8765	108a	-6.1269	2.66
94a	-14.8765	110a	-5.6251	1.48
98a	-13.0846	119a	-4.3179	2.16
100a	-12.8758	119a	-4.3179	5.27
100a	-12.8758	120a	-4.0828	9.28
100a	-12.8758	121a	-4.0281	25.96
100a	-12.8758	122a	-3.9963	2.15

143 singlet∆E (eV): 8.11Osc. strength : 9.20E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-16.7265	103a	-7.9787	1.77
98a	-13.0846	119a	-4.3179	1.53
99a	-13.0247	117a	-4.6782	1.57
99a	-13.0247	119a	-4.3179	74.33
99a	-13.0247	120a	-4.0828	3.79
99a	-13.0247	121a	-4.0281	1.13
99a	-13.0247	122a	-3.9963	4.73

144 singlet∆E (eV): 8.14Osc. strength : 1.32E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-17.3487	101a	-8.6175	8.85
86a	-17.3487	103a	-7.9787	4.67
86a	-17.3487	104a	-7.7357	13.22
87a	-17.2811	102a	-8.3044	2.85
87a	-17.2811	103a	-7.9787	1.17
87a	-17.2811	104a	-7.7357	3.66
88a	-17.2217	103a	-7.9787	2.74
88a	-17.2217	104a	-7.7357	6.55
90a	-16.3406	104a	-7.7357	2.73
91a	-16.0898	105a	-7.0497	5.57

145 singlet∆E (eV): 8.16Osc. strength : 2.00E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-17.5123	103a	-7.9787	1.23
89a	-16.7265	104a	-7.7357	1.64
95a	-14.0073	113a	-4.9659	2.45
96a	-13.5272	112a	-5.3105	1.14
96a	-13.5272	114a	-4.8989	3.15
96a	-13.5272	117a	-4.6782	14.59
96a	-13.5272	118a	-4.5925	17.54
97a	-13.3292	118a	-4.5925	16.98
97a	-13.3292	120a	-4.0828	3.12
98a	-13.0846	120a	-4.0828	21.45

146 singlet∆E (eV): 8.18Osc. strength : 2.85E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-17.5123	103a	-7.9787	3.35
86a	-17.3487	101a	-8.6175	19.38
86a	-17.3487	103a	-7.9787	1.43
86a	-17.3487	104a	-7.7357	3.31
87a	-17.2811	101a	-8.6175	1.91
87a	-17.2811	102a	-8.3044	6.55
88a	-17.2217	101a	-8.6175	1.1
88a	-17.2217	102a	-8.3044	2.88
88a	-17.2217	103a	-7.9787	1.8
88a	-17.2217	104a	-7.7357	1.26

Warning: Σc²_i < 50 %

147 singlet∆E (eV): 8.18Osc. strength : 7.49E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-17.5123	103a	-7.9787	2.18
86a	-17.3487	101a	-8.6175	1.04
89a	-16.7265	104a	-7.7357	1.47
91a	-16.0898	105a	-7.0497	41.55
91a	-16.0898	106a	-6.8672	3.11
92a	-15.9042	105a	-7.0497	1.74
94a	-14.8765	108a	-6.1269	4.98
95a	-14.0073	113a	-4.9659	1.95
96a	-13.5272	117a	-4.6782	1.66
96a	-13.5272	118a	-4.5925	1.33

148 singlet∆E (eV): 8.19Osc. strength : 1.07E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-17.9408	101a	-8.6175	1.49
85a	-17.5123	103a	-7.9787	1.01
86a	-17.3487	101a	-8.6175	11.51
86a	-17.3487	103a	-7.9787	3.08
86a	-17.3487	104a	-7.7357	8.34
87a	-17.2811	101a	-8.6175	1.04
87a	-17.2811	102a	-8.3044	5.74
87a	-17.2811	104a	-7.7357	2.68
88a	-17.2217	102a	-8.3044	3.1
88a	-17.2217	103a	-7.9787	2.39

Warning: Σc²_i < 50 %

149 singlet∆E (eV): 8.20Osc. strength : 3.45E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-17.3487	101a	-8.6175	6.53
87a	-17.2811	102a	-8.3044	2.53
88a	-17.2217	102a	-8.3044	2.93
91a	-16.0898	105a	-7.0497	5.13
96a	-13.5272	118a	-4.5925	2
98a	-13.0846	119a	-4.3179	1.13
98a	-13.0846	121a	-4.0281	3.92
99a	-13.0247	120a	-4.0828	1.34
99a	-13.0247	121a	-4.0281	24.78
99a	-13.0247	124a	-3.7052	2.72

150 singlet∆E (eV): 8.21Osc. strength : 1.48E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-17.5123	103a	-7.9787	3.12
86a	-17.3487	104a	-7.7357	1.09
88a	-17.2217	102a	-8.3044	1.18
88a	-17.2217	103a	-7.9787	1.01
91a	-16.0898	105a	-7.0497	3.5
94a	-14.8765	110a	-5.6251	11.95
100a	-12.8758	117a	-4.6782	1.11
100a	-12.8758	120a	-4.0828	18.08
100a	-12.8758	121a	-4.0281	22.09
100a	-12.8758	122a	-3.9963	18.03

151 singlet∆E (eV): 8.22Osc. strength : 2.59E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-17.5123	102a	-8.3044	1.23
85a	-17.5123	103a	-7.9787	34.25
85a	-17.5123	104a	-7.7357	3.53
86a	-17.3487	101a	-8.6175	1.56
86a	-17.3487	104a	-7.7357	3.38
87a	-17.2811	103a	-7.9787	2.01
88a	-17.2217	104a	-7.7357	2.63
89a	-16.7265	103a	-7.9787	8.44
89a	-16.7265	104a	-7.7357	3.64
94a	-14.8765	110a	-5.6251	4.86

152 singlet∆E (eV): 8.22Osc. strength : 1.38E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-17.5123	103a	-7.9787	1.52
89a	-16.7265	103a	-7.9787	1.13
95a	-14.0073	113a	-4.9659	1.63
96a	-13.5272	116a	-4.8139	1.21
96a	-13.5272	117a	-4.6782	55.33
96a	-13.5272	118a	-4.5925	14.53
97a	-13.3292	117a	-4.6782	1.01
97a	-13.3292	118a	-4.5925	5.65

153 singlet∆E (eV): 8.25Osc. strength : 2.76E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-17.5123	103a	-7.9787	4.26
86a	-17.3487	101a	-8.6175	1.24
86a	-17.3487	104a	-7.7357	1.29
89a	-16.7265	104a	-7.7357	6.26
91a	-16.0898	105a	-7.0497	5.58
94a	-14.8765	110a	-5.6251	28.54
95a	-14.0073	113a	-4.9659	5.63
95a	-14.0073	116a	-4.8139	5.62
96a	-13.5272	118a	-4.5925	1.98
97a	-13.3292	119a	-4.3179	6.05

154 singlet∆E (eV): 8.27Osc. strength : 7.85E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-17.5123	103a	-7.9787	1.61
86a	-17.3487	102a	-8.3044	2.21
87a	-17.2811	102a	-8.3044	1.12
88a	-17.2217	102a	-8.3044	1.05
89a	-16.7265	104a	-7.7357	4.22
94a	-14.8765	110a	-5.6251	1.7
95a	-14.0073	112a	-5.3105	1.38
95a	-14.0073	113a	-4.9659	16.31
95a	-14.0073	114a	-4.8989	2.01
95a	-14.0073	116a	-4.8139	13.41

Warning: Σc²_i < 50 %

155 singlet∆E (eV): 8.27Osc. strength : 2.36E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-17.3487	102a	-8.3044	1.32
95a	-14.0073	113a	-4.9659	1.36
97a	-13.3292	119a	-4.3179	2.49
98a	-13.0846	120a	-4.0828	1.03
98a	-13.0846	121a	-4.0281	1.11
98a	-13.0846	122a	-3.9963	1.49
100a	-12.8758	118a	-4.5925	1.78
100a	-12.8758	120a	-4.0828	9.95
100a	-12.8758	121a	-4.0281	4.59
100a	-12.8758	123a	-3.8964	20.01

Warning: Σc²_i < 50 %

156 singlet∆E (eV): 8.27Osc. strength : 2.78E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-17.5123	103a	-7.9787	1.84
89a	-16.7265	104a	-7.7357	3.77
94a	-14.8765	110a	-5.6251	7.02
95a	-14.0073	112a	-5.3105	1.77
95a	-14.0073	113a	-4.9659	11.42
95a	-14.0073	116a	-4.8139	5.25
96a	-13.5272	117a	-4.6782	2.18
98a	-13.0846	120a	-4.0828	7.42
98a	-13.0846	121a	-4.0281	7.13
99a	-13.0247	120a	-4.0828	26.26

157 singlet∆E (eV): 8.28Osc. strength : 1.79E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-14.0073	111a	-5.4252	1.53
95a	-14.0073	114a	-4.8989	22.15
95a	-14.0073	115a	-4.8450	4.63
95a	-14.0073	116a	-4.8139	5.02
95a	-14.0073	117a	-4.6782	1.69
96a	-13.5272	117a	-4.6782	3.65
96a	-13.5272	118a	-4.5925	2.24
96a	-13.5272	119a	-4.3179	1.04
97a	-13.3292	119a	-4.3179	17.74
97a	-13.3292	120a	-4.0828	1.03

158 singlet∆E (eV): 8.29Osc. strength : 1.66E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-17.9408	101a	-8.6175	3.07
84a	-17.9408	102a	-8.3044	2.58
86a	-17.3487	101a	-8.6175	6.48
86a	-17.3487	102a	-8.3044	50.64
87a	-17.2811	102a	-8.3044	7.08
88a	-17.2217	102a	-8.3044	6.3
89a	-16.7265	104a	-7.7357	6.58
95a	-14.0073	114a	-4.8989	1.23
98a	-13.0846	121a	-4.0281	1.26
100a	-12.8758	120a	-4.0828	1.33

159 singlet∆E (eV): 8.29Osc. strength : 6.35E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-17.3487	102a	-8.3044	1.71
95a	-14.0073	112a	-5.3105	1.33
95a	-14.0073	113a	-4.9659	7.82
95a	-14.0073	114a	-4.8989	32.64
95a	-14.0073	115a	-4.8450	3.77
95a	-14.0073	116a	-4.8139	3.53
95a	-14.0073	117a	-4.6782	2.13
96a	-13.5272	118a	-4.5925	5.91
97a	-13.3292	119a	-4.3179	14.12
98a	-13.0846	119a	-4.3179	1.16

160 singlet∆E (eV): 8.31Osc. strength : 1.10E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-16.7265	104a	-7.7357	24.59
95a	-14.0073	113a	-4.9659	2.74
96a	-13.5272	118a	-4.5925	4.46
97a	-13.3292	119a	-4.3179	5.4
97a	-13.3292	120a	-4.0828	1.11
98a	-13.0846	120a	-4.0828	1.19
98a	-13.0846	121a	-4.0281	9.79
100a	-12.8758	120a	-4.0828	16.76
100a	-12.8758	122a	-3.9963	14.16

161 singlet∆E (eV): 8.32Osc. strength : 1.69E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-17.3487	102a	-8.3044	2.17
87a	-17.2811	102a	-8.3044	1.4
89a	-16.7265	104a	-7.7357	27.43
95a	-14.0073	113a	-4.9659	7.92
95a	-14.0073	116a	-4.8139	1.05
100a	-12.8758	119a	-4.3179	1.06
100a	-12.8758	120a	-4.0828	13.59
100a	-12.8758	121a	-4.0281	1.8
100a	-12.8758	122a	-3.9963	19.94
100a	-12.8758	124a	-3.7052	1.43

162 singlet∆E (eV): 8.32Osc. strength : 8.64E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-16.7265	104a	-7.7357	2.02
95a	-14.0073	113a	-4.9659	4
96a	-13.5272	118a	-4.5925	3.31
97a	-13.3292	119a	-4.3179	5.69
97a	-13.3292	120a	-4.0828	1.54
98a	-13.0846	120a	-4.0828	9.4
98a	-13.0846	121a	-4.0281	38.45
100a	-12.8758	120a	-4.0828	3.27
100a	-12.8758	122a	-3.9963	11.72

163 singlet∆E (eV): 8.37Osc. strength : 2.58E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-14.8765	110a	-5.6251	2.05
95a	-14.0073	110a	-5.6251	1.14
95a	-14.0073	113a	-4.9659	3.4
95a	-14.0073	115a	-4.8450	1.79
95a	-14.0073	116a	-4.8139	16.99
97a	-13.3292	117a	-4.6782	1.44
97a	-13.3292	119a	-4.3179	10.19
97a	-13.3292	120a	-4.0828	17.77
97a	-13.3292	121a	-4.0281	2.36
98a	-13.0846	120a	-4.0828	1.01

164 singlet∆E (eV): 8.38Osc. strength : 3.37E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.0898	106a	-6.8672	7.73
92a	-15.9042	107a	-6.6368	1.47
95a	-14.0073	110a	-5.6251	1.31
95a	-14.0073	113a	-4.9659	6.71
95a	-14.0073	115a	-4.8450	23.73
95a	-14.0073	116a	-4.8139	20.04
97a	-13.3292	119a	-4.3179	4.44
97a	-13.3292	120a	-4.0828	4.46
98a	-13.0846	121a	-4.0281	1.7
98a	-13.0846	122a	-3.9963	11.59

165 singlet∆E (eV): 8.40Osc. strength : 2.28E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-16.7265	104a	-7.7357	1.63
90a	-16.3406	105a	-7.0497	20.72
91a	-16.0898	105a	-7.0497	4.28
91a	-16.0898	106a	-6.8672	13.67
92a	-15.9042	106a	-6.8672	1.56
92a	-15.9042	107a	-6.6368	5.26
93a	-15.1925	109a	-5.8365	1.33
95a	-14.0073	114a	-4.8989	4.97
95a	-14.0073	115a	-4.8450	26.65

166 singlet∆E (eV): 8.40Osc. strength : 2.69E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-16.7265	105a	-7.0497	1.42
90a	-16.3406	105a	-7.0497	14.16
90a	-16.3406	106a	-6.8672	1.06
91a	-16.0898	106a	-6.8672	15.86
91a	-16.0898	107a	-6.6368	1.87
92a	-15.9042	105a	-7.0497	1.1
92a	-15.9042	107a	-6.6368	3.12
93a	-15.1925	109a	-5.8365	1.41
95a	-14.0073	113a	-4.9659	2.32
95a	-14.0073	114a	-4.8989	11.08

167 singlet∆E (eV): 8.41Osc. strength : 2.29E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-18.5842	101a	-8.6175	3.76
81a	-18.5842	102a	-8.3044	13.3
83a	-18.1271	101a	-8.6175	3.54
83a	-18.1271	102a	-8.3044	4.37
84a	-17.9408	101a	-8.6175	22.36
84a	-17.9408	102a	-8.3044	18.52
86a	-17.3487	101a	-8.6175	1.29
86a	-17.3487	102a	-8.3044	2.72
88a	-17.2217	102a	-8.3044	2.05
89a	-16.7265	104a	-7.7357	1.04

168 singlet∆E (eV): 8.42Osc. strength : 1.18E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-17.2811	103a	-7.9787	1.08
89a	-16.7265	104a	-7.7357	1.01
89a	-16.7265	106a	-6.8672	1.13
90a	-16.3406	105a	-7.0497	37.34
90a	-16.3406	106a	-6.8672	2.55
91a	-16.0898	105a	-7.0497	2.95
91a	-16.0898	106a	-6.8672	24.31
92a	-15.9042	107a	-6.6368	1.79
93a	-15.1925	108a	-6.1269	1.64
93a	-15.1925	109a	-5.8365	1.35

169 singlet∆E (eV): 8.42Osc. strength : 1.49E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-17.9408	101a	-8.6175	1.27
84a	-17.9408	102a	-8.3044	1.02
98a	-13.0846	122a	-3.9963	2.37
99a	-13.0247	119a	-4.3179	7.78
99a	-13.0247	120a	-4.0828	9.98
99a	-13.0247	122a	-3.9963	39.31
99a	-13.0247	123a	-3.8964	20.79
99a	-13.0247	124a	-3.7052	2.38
99a	-13.0247	127a	-3.4390	1.39

170 singlet∆E (eV): 8.43Osc. strength : 2.33E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.0898	105a	-7.0497	1.74
91a	-16.0898	106a	-6.8672	4.32
92a	-15.9042	105a	-7.0497	12.42
92a	-15.9042	106a	-6.8672	4.46
92a	-15.9042	107a	-6.6368	55.92
95a	-14.0073	114a	-4.8989	1.72
95a	-14.0073	115a	-4.8450	4
97a	-13.3292	121a	-4.0281	1.16

171 singlet∆E (eV): 8.46Osc. strength : 2.35E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.3406	105a	-7.0497	3.67
94a	-14.8765	111a	-5.4252	2.09
95a	-14.0073	113a	-4.9659	1.39
95a	-14.0073	116a	-4.8139	1.56
97a	-13.3292	120a	-4.0828	2.05
97a	-13.3292	121a	-4.0281	40.53
97a	-13.3292	123a	-3.8964	1.15
98a	-13.0846	122a	-3.9963	2.8
98a	-13.0846	123a	-3.8964	1.18
98a	-13.0846	124a	-3.7052	9.84

172 singlet∆E (eV): 8.47Osc. strength : 1.21E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-13.0846	123a	-3.8964	3.68
100a	-12.8758	120a	-4.0828	2.14
100a	-12.8758	121a	-4.0281	1.97
100a	-12.8758	122a	-3.9963	1.57
100a	-12.8758	123a	-3.8964	49.97
100a	-12.8758	124a	-3.7052	14.42
100a	-12.8758	126a	-3.4709	3.69
100a	-12.8758	129a	-3.3051	4.01
100a	-12.8758	130a	-3.2323	2.41
100a	-12.8758	133a	-3.0748	5.49

173 singlet∆E (eV): 8.49Osc. strength : 3.18E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-17.5123	103a	-7.9787	1.19
87a	-17.2811	103a	-7.9787	3.18
88a	-17.2217	103a	-7.9787	3.34
96a	-13.5272	119a	-4.3179	47.86
96a	-13.5272	122a	-3.9963	2.22
96a	-13.5272	123a	-3.8964	1.16
97a	-13.3292	123a	-3.8964	1.55
97a	-13.3292	125a	-3.5781	1.23
98a	-13.0846	121a	-4.0281	1.26
98a	-13.0846	122a	-3.9963	1.24

174 singlet∆E (eV): 8.50Osc. strength : 3.81E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-17.5123	103a	-7.9787	2.53
87a	-17.2811	103a	-7.9787	33.38
87a	-17.2811	106a	-6.8672	1.22
88a	-17.2217	103a	-7.9787	28.74
88a	-17.2217	106a	-6.8672	1.74
91a	-16.0898	105a	-7.0497	1.4
91a	-16.0898	106a	-6.8672	7.26
91a	-16.0898	107a	-6.6368	2.24
94a	-14.8765	111a	-5.4252	2.42
96a	-13.5272	119a	-4.3179	4.77

175 singlet∆E (eV): 8.51Osc. strength : 4.07E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-14.8765	111a	-5.4252	1.02
96a	-13.5272	119a	-4.3179	15.15
96a	-13.5272	121a	-4.0281	2.2
96a	-13.5272	123a	-3.8964	1.81
97a	-13.3292	120a	-4.0828	1.43
97a	-13.3292	123a	-3.8964	1.06
97a	-13.3292	127a	-3.4390	1.05
98a	-13.0846	122a	-3.9963	1.57
98a	-13.0846	123a	-3.8964	44.53
98a	-13.0846	125a	-3.5781	2.19

176 singlet∆E (eV): 8.52Osc. strength : 3.30E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-17.2217	103a	-7.9787	1.02
91a	-16.0898	106a	-6.8672	1.7
91a	-16.0898	107a	-6.6368	12.15
94a	-14.8765	108a	-6.1269	5.23
94a	-14.8765	111a	-5.4252	40.59
94a	-14.8765	113a	-4.9659	1.59
94a	-14.8765	116a	-4.8139	1.74
97a	-13.3292	120a	-4.0828	6.04
97a	-13.3292	121a	-4.0281	5.86
98a	-13.0846	120a	-4.0828	1.38

177 singlet∆E (eV): 8.53Osc. strength : 9.40E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-14.8765	111a	-5.4252	2.93
96a	-13.5272	119a	-4.3179	3.79
99a	-13.0247	121a	-4.0281	18.32
99a	-13.0247	124a	-3.7052	2.5
99a	-13.0247	126a	-3.4709	2.06
99a	-13.0247	127a	-3.4390	1.61
99a	-13.0247	128a	-3.3230	4.83
99a	-13.0247	129a	-3.3051	4.44
99a	-13.0247	130a	-3.2323	2.02
99a	-13.0247	131a	-3.1820	3.72

Warning: Σc²_i < 50 %

178 singlet∆E (eV): 8.55Osc. strength : 4.04E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-16.7265	105a	-7.0497	1.04
91a	-16.0898	106a	-6.8672	1.3
91a	-16.0898	107a	-6.6368	3.2
93a	-15.1925	109a	-5.8365	2.55
94a	-14.8765	111a	-5.4252	1.57
96a	-13.5272	119a	-4.3179	1.9
96a	-13.5272	120a	-4.0828	3.01
96a	-13.5272	122a	-3.9963	1.4
97a	-13.3292	119a	-4.3179	6.19
97a	-13.3292	120a	-4.0828	41.91

179 singlet∆E (eV): 8.57Osc. strength : 5.56E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-17.9408	101a	-8.6175	3.81
87a	-17.2811	105a	-7.0497	1.16
89a	-16.7265	105a	-7.0497	1.81
91a	-16.0898	106a	-6.8672	1
91a	-16.0898	107a	-6.6368	40.09
94a	-14.8765	111a	-5.4252	12
94a	-14.8765	113a	-4.9659	3.5
97a	-13.3292	120a	-4.0828	1.01
97a	-13.3292	123a	-3.8964	2.32
100a	-12.8758	124a	-3.7052	6.16

180 singlet∆E (eV): 8.58Osc. strength : 1.66E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-17.9408	101a	-8.6175	4.46
84a	-17.9408	102a	-8.3044	2.41
91a	-16.0898	107a	-6.6368	1.94
96a	-13.5272	120a	-4.0828	1.25
98a	-13.0846	123a	-3.8964	1.61
99a	-13.0247	119a	-4.3179	1.03
99a	-13.0247	120a	-4.0828	2.23
99a	-13.0247	121a	-4.0281	4.59
99a	-13.0247	122a	-3.9963	14.06
99a	-13.0247	123a	-3.8964	37.33

181 singlet∆E (eV): 8.58Osc. strength : 7.39E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-18.5842	102a	-8.3044	1.75
83a	-18.1271	102a	-8.3044	1.59
84a	-17.9408	101a	-8.6175	5.86
84a	-17.9408	102a	-8.3044	1.39
91a	-16.0898	107a	-6.6368	1.68
98a	-13.0846	123a	-3.8964	1.06
99a	-13.0247	122a	-3.9963	1.96
99a	-13.0247	123a	-3.8964	5.34
100a	-12.8758	123a	-3.8964	2.16
100a	-12.8758	124a	-3.7052	34.89

182 singlet∆E (eV): 8.59Osc. strength : 6.41E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
79a	-18.9560	101a	-8.6175	1.56
80a	-18.8824	101a	-8.6175	2.04
81a	-18.5842	102a	-8.3044	4.7
83a	-18.1271	102a	-8.3044	2.75
84a	-17.9408	101a	-8.6175	27.05
84a	-17.9408	102a	-8.3044	9.23
91a	-16.0898	107a	-6.6368	5.66
93a	-15.1925	109a	-5.8365	2.94
96a	-13.5272	120a	-4.0828	3.09
99a	-13.0247	121a	-4.0281	2.84

183 singlet∆E (eV): 8.60Osc. strength : 7.53E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-17.9408	101a	-8.6175	1.7
89a	-16.7265	105a	-7.0497	2.76
90a	-16.3406	105a	-7.0497	7.75
90a	-16.3406	106a	-6.8672	5.07
90a	-16.3406	107a	-6.6368	3.41
93a	-15.1925	109a	-5.8365	40.13
93a	-15.1925	110a	-5.6251	5.93
93a	-15.1925	111a	-5.4252	2.79
93a	-15.1925	112a	-5.3105	1.19
96a	-13.5272	119a	-4.3179	1.71

184 singlet∆E (eV): 8.61Osc. strength : 8.16E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-17.9408	101a	-8.6175	1.47
93a	-15.1925	109a	-5.8365	6.04
93a	-15.1925	111a	-5.4252	1
94a	-14.8765	111a	-5.4252	2.08
96a	-13.5272	118a	-4.5925	1.7
96a	-13.5272	120a	-4.0828	33.64
96a	-13.5272	123a	-3.8964	1.66
97a	-13.3292	120a	-4.0828	1.46
97a	-13.3292	121a	-4.0281	4.83
97a	-13.3292	122a	-3.9963	19.76

185 singlet∆E (eV): 8.63Osc. strength : 2.58E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
79a	-18.9560	101a	-8.6175	1.17
80a	-18.8824	101a	-8.6175	1.05
84a	-17.9408	101a	-8.6175	3.06
84a	-17.9408	102a	-8.3044	1.06
96a	-13.5272	120a	-4.0828	20.94
96a	-13.5272	121a	-4.0281	2.42
96a	-13.5272	122a	-3.9963	4.11
96a	-13.5272	123a	-3.8964	2.71
97a	-13.3292	122a	-3.9963	16.67
97a	-13.3292	123a	-3.8964	4.9

186 singlet∆E (eV): 8.65Osc. strength : 1.19E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-18.1271	101a	-8.6175	1.64
85a	-17.5123	102a	-8.3044	1.75
86a	-17.3487	103a	-7.9787	1.46
87a	-17.2811	103a	-7.9787	3.49
88a	-17.2217	103a	-7.9787	3.93
89a	-16.7265	105a	-7.0497	1.04
90a	-16.3406	106a	-6.8672	3.26
93a	-15.1925	112a	-5.3105	1.28
94a	-14.8765	111a	-5.4252	3.69
95a	-14.0073	117a	-4.6782	1.88

Warning: Σc²_i < 50 %

187 singlet∆E (eV): 8.65Osc. strength : 2.35E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-18.1271	101a	-8.6175	3.49
86a	-17.3487	103a	-7.9787	6.44
86a	-17.3487	106a	-6.8672	1.62
87a	-17.2811	103a	-7.9787	18.71
88a	-17.2217	103a	-7.9787	17.18
88a	-17.2217	104a	-7.7357	2.68
88a	-17.2217	106a	-6.8672	2.46
91a	-16.0898	107a	-6.6368	1.52
95a	-14.0073	114a	-4.8989	1.06
95a	-14.0073	117a	-4.6782	12.17

188 singlet∆E (eV): 8.66Osc. strength : 3.80E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-17.5123	102a	-8.3044	7.76
86a	-17.3487	103a	-7.9787	1.56
87a	-17.2811	103a	-7.9787	2.05
88a	-17.2217	103a	-7.9787	3.07
89a	-16.7265	105a	-7.0497	3.4
90a	-16.3406	106a	-6.8672	4.75
91a	-16.0898	107a	-6.6368	1
93a	-15.1925	109a	-5.8365	1.45
95a	-14.0073	114a	-4.8989	2.26
95a	-14.0073	117a	-4.6782	30

189 singlet∆E (eV): 8.66Osc. strength : 8.70E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-18.1271	101a	-8.6175	1.64
94a	-14.8765	111a	-5.4252	2.34
95a	-14.0073	114a	-4.8989	1.6
95a	-14.0073	117a	-4.6782	18.69
95a	-14.0073	118a	-4.5925	1.82
96a	-13.5272	119a	-4.3179	1.19
96a	-13.5272	120a	-4.0828	2.09
97a	-13.3292	121a	-4.0281	4.78
97a	-13.3292	122a	-3.9963	1.9
97a	-13.3292	123a	-3.8964	1.03

Warning: Σc²_i < 50 %

190 singlet∆E (eV): 8.67Osc. strength : 3.81E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
79a	-18.9560	101a	-8.6175	2.09
80a	-18.8824	101a	-8.6175	1.55
85a	-17.5123	101a	-8.6175	2.99
85a	-17.5123	102a	-8.3044	60.64
85a	-17.5123	103a	-7.9787	2.07
86a	-17.3487	103a	-7.9787	1.9
87a	-17.2811	103a	-7.9787	4.99
88a	-17.2217	103a	-7.9787	2.4
90a	-16.3406	106a	-6.8672	1.24
95a	-14.0073	117a	-4.6782	6.2

191 singlet∆E (eV): 8.68Osc. strength : 9.15E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
79a	-18.9560	101a	-8.6175	5.49
80a	-18.8824	101a	-8.6175	4.32
83a	-18.1271	101a	-8.6175	4.87
85a	-17.5123	102a	-8.3044	16.31
86a	-17.3487	103a	-7.9787	1.02
87a	-17.2811	103a	-7.9787	6.28
88a	-17.2217	104a	-7.7357	1.15
89a	-16.7265	105a	-7.0497	4.22
90a	-16.3406	106a	-6.8672	27.01
93a	-15.1925	109a	-5.8365	5.52

192 singlet∆E (eV): 8.68Osc. strength : 8.69E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
79a	-18.9560	101a	-8.6175	1.96
80a	-18.8824	101a	-8.6175	1.53
83a	-18.1271	101a	-8.6175	12.15
84a	-17.9408	102a	-8.3044	1.44
87a	-17.2811	104a	-7.7357	1.69
87a	-17.2811	105a	-7.0497	1.54
87a	-17.2811	106a	-6.8672	1.76
88a	-17.2217	104a	-7.7357	2.8
88a	-17.2217	106a	-6.8672	1.22
90a	-16.3406	106a	-6.8672	5.47

Warning: Σc²_i < 50 %

193 singlet∆E (eV): 8.69Osc. strength : 8.84E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
78a	-19.0636	101a	-8.6175	1.43
79a	-18.9560	101a	-8.6175	9.6
80a	-18.8824	101a	-8.6175	7.11
83a	-18.1271	101a	-8.6175	5.4
84a	-17.9408	101a	-8.6175	1.52
85a	-17.5123	102a	-8.3044	2.59
87a	-17.2811	105a	-7.0497	2.45
87a	-17.2811	106a	-6.8672	1.02
89a	-16.7265	105a	-7.0497	1.86
90a	-16.3406	106a	-6.8672	5.99

Warning: Σc²_i < 50 %

194 singlet∆E (eV): 8.70Osc. strength : 1.79E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
79a	-18.9560	101a	-8.6175	2
80a	-18.8824	101a	-8.6175	1.5
83a	-18.1271	101a	-8.6175	5.87
84a	-17.9408	101a	-8.6175	2.36
93a	-15.1925	111a	-5.4252	4.34
93a	-15.1925	112a	-5.3105	2.45
96a	-13.5272	121a	-4.0281	26.61
97a	-13.3292	121a	-4.0281	4.34
97a	-13.3292	124a	-3.7052	1.07
97a	-13.3292	127a	-3.4390	3.62

195 singlet∆E (eV): 8.70Osc. strength : 2.73E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-14.0073	117a	-4.6782	3.25
95a	-14.0073	118a	-4.5925	4.03
96a	-13.5272	121a	-4.0281	13.96
97a	-13.3292	121a	-4.0281	1.77
97a	-13.3292	122a	-3.9963	3.73
97a	-13.3292	123a	-3.8964	2.86
98a	-13.0846	127a	-3.4390	1.1
99a	-13.0247	123a	-3.8964	2.71
99a	-13.0247	124a	-3.7052	29.43
99a	-13.0247	125a	-3.5781	6.15

196 singlet∆E (eV): 8.71Osc. strength : 1.38E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
79a	-18.9560	101a	-8.6175	6.76
80a	-18.8824	101a	-8.6175	5.47
83a	-18.1271	101a	-8.6175	9.82
84a	-17.9408	101a	-8.6175	4
86a	-17.3487	103a	-7.9787	1.26
87a	-17.2811	105a	-7.0497	1.94
88a	-17.2217	104a	-7.7357	1.95
89a	-16.7265	106a	-6.8672	1.31
90a	-16.3406	106a	-6.8672	2.87
90a	-16.3406	107a	-6.6368	1.55

Warning: Σc²_i < 50 %

197 singlet∆E (eV): 8.72Osc. strength : 7.96E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
79a	-18.9560	101a	-8.6175	2.7
80a	-18.8824	101a	-8.6175	2.32
83a	-18.1271	101a	-8.6175	12.27
84a	-17.9408	102a	-8.3044	1.14
88a	-17.2217	105a	-7.0497	1.71
89a	-16.7265	105a	-7.0497	13.51
91a	-16.0898	107a	-6.6368	2.72
95a	-14.0073	117a	-4.6782	4.5
95a	-14.0073	118a	-4.5925	26.8
95a	-14.0073	120a	-4.0828	1.08

198 singlet∆E (eV): 8.73Osc. strength : 3.06E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-18.1271	101a	-8.6175	4.82
84a	-17.9408	101a	-8.6175	1.1
86a	-17.3487	104a	-7.7357	1.88
87a	-17.2811	104a	-7.7357	18.82
87a	-17.2811	106a	-6.8672	3.83
88a	-17.2217	103a	-7.9787	5.17
88a	-17.2217	104a	-7.7357	25.03
88a	-17.2217	106a	-6.8672	4.67
88a	-17.2217	107a	-6.6368	2.21
89a	-16.7265	105a	-7.0497	2.04

199 singlet∆E (eV): 8.74Osc. strength : 4.78E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
79a	-18.9560	101a	-8.6175	1.16
80a	-18.8824	101a	-8.6175	1.08
83a	-18.1271	101a	-8.6175	4.05
87a	-17.2811	104a	-7.7357	1.34
87a	-17.2811	105a	-7.0497	6.88
88a	-17.2217	105a	-7.0497	3.14
88a	-17.2217	106a	-6.8672	1.27
89a	-16.7265	105a	-7.0497	32.32
89a	-16.7265	106a	-6.8672	1.11
90a	-16.3406	106a	-6.8672	9.29

200 singlet∆E (eV): 8.75Osc. strength : 7.08E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-16.7265	105a	-7.0497	1.1
99a	-13.0247	121a	-4.0281	10.15
99a	-13.0247	122a	-3.9963	4.88
99a	-13.0247	123a	-3.8964	2.26
99a	-13.0247	124a	-3.7052	16.47
99a	-13.0247	125a	-3.5781	22.1
99a	-13.0247	126a	-3.4709	4.7
99a	-13.0247	127a	-3.4390	11.41
99a	-13.0247	128a	-3.3230	5.5
99a	-13.0247	131a	-3.1820	2.26

Final results


Total Energy	-1953.92702464	Eh
Final Single Point Energy	-1953.85876895
Nuclear Repulsion	2711.87376665	Eh

Report data

This HTML file

Title:	/Principal_dataset/3c 3c-f-cation__TDDFT
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328863
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C15H15FN6O2S2
Calculation type:	Single point
Method:	DFT ( PBE0 )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

TDHF / TDDFT

Dominant contributions

SINGLET

Final results