/Principal_dataset/3c 3c-f-cation_methanol_

JOB |

Atomic coordinates [Å]

41
/Principal_dataset/3c 3c-f-cation_methanol__TDDFT
S	3.620459	-1.757125	-4.166837
S	-5.602671	0.483669	-1.349165
F	1.783196	0.615228	5.265879
N	0.335107	-3.875273	-1.059086
N	-1.050153	1.474499	0.429414
O	1.175432	0.828292	-0.823077
O	-2.208962	-2.998214	-0.813777
C	-0.212546	-1.432567	0.427430
C	2.202347	-0.129882	3.084131
C	1.709542	-0.616534	1.883043
C	1.313053	0.133217	4.103460
C	0.348900	-0.831710	1.704330
C	-0.042729	-0.088657	3.973069
C	-0.516041	-0.580377	2.767668
C	-1.529384	-0.864902	-0.041979
C	-2.460450	-1.807912	-0.623219
C	-1.923877	0.424358	-0.016445
N	-3.686251	-1.314013	-0.981767
N	-3.149316	0.827915	-0.422824
C	-4.099296	-0.021828	-0.900584
N	1.857882	-2.722756	-2.445973
C	2.550954	-1.648770	-2.918686
C	1.006501	-2.647536	-1.401040
N	2.265011	-0.488117	-2.272049
C	0.749653	-1.505763	-0.728129
C	1.379603	-0.312043	-1.241119
H	0.440093	-4.596319	-1.779451
H	-0.701285	-3.665396	-0.935458
H	-0.076229	1.286224	0.022846
H	-1.356656	2.398330	0.107017
H	-0.462222	-2.457619	0.711775
H	3.262476	0.042893	3.226341
H	2.416679	-0.836317	1.092502
H	-0.712608	0.112207	4.800527
H	-1.579258	-0.772167	2.664120
H	2.723941	0.350196	-2.614766
H	2.015681	-3.610047	-2.913799
H	-3.405059	1.808864	-0.362582
H	-4.346345	-1.983540	-1.363889
H	-0.981791	1.507037	1.454698
H	0.697980	-4.266746	-0.180449

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	1.647259
S2	C20	1.648299
F3	C11	1.343349
N4	C23	1.440500
N4	H41	1.028071
N4	H27	1.024624
N4	H28	1.064632
N5	H29	1.072041
N5	H40	1.028076
N5	H30	1.025352
N5	C17	1.437004
O6	C26	1.231588
O7	C16	1.231413
C8	C15	1.508857
C8	H31	1.092667
C8	C12	1.518790
C8	C25	1.505490
C9	C10	1.386470
C9	H32	1.083489
C9	C11	1.378077
C10	C12	1.389095
C10	H33	1.083191
C11	C13	1.379991
C12	C14	1.393549
C13	C14	1.385209
C13	H34	1.083407
C14	H35	1.085328
C15	C16	1.447063
C15	C17	1.348506
C16	N18	1.369336
C17	N19	1.352665
N18	C20	1.359021
N18	H39	1.014893
N19	C20	1.361169
N19	H38	1.015527
N21	C23	1.349960
N21	H37	1.015405
N21	C22	1.362810
C22	N24	1.359050
C23	C25	1.349972
N24	H36	1.015303
N24	C26	1.370316
C25	C26	1.443940

Solvation input


CPCM Dielectric	-0.38250823Eh
Parameters:
Epsilon	32.6130
Refrac	1.3288
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
N	1.8900
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1954.22896639	Eh
Nuclear Repulsion	2725.22716623	Eh
Electronic Energy	-4679.45613261	Eh
One Electron Energy	-8044.68648628	Eh
Two Electron Energy	3365.23035367	Eh
Potential Energy	-3900.98741861	Eh
Kinetic Energy	1946.75845222	Eh
Virial Ratio	2.00383741

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-0.54593	0.29792	-0.24801
y	-4.12577	1.80144	-2.32433
z	1.32743	-1.24329	0.08413
μ [Debye]			5.94536

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	-71.817609	0.00	0	0.0000
1	singlet	-71.681526	3.70	29867	334.824	1.67E-04	-2.68E-02	4.83E-03	3.32E-02	4.30E-02
2	singlet	-71.680909	3.72	30002	333.314	8.89E-05	2.88E-02	-4.98E-03	1.08E-02	3.13E-02
3	singlet	-71.670556	4.00	32274	309.847	2.69E-01	-1.38	8.12E-01	4.16E-01	1.65
4	singlet	-71.666213	4.12	33227	300.959	3.75E-02	1.15E-01	-1.19E-01	-5.86E-01	6.09E-01
5	singlet	-71.664422	4.17	33621	297.439	4.15E-03	1.47E-01	-1.36E-01	9.86E-03	2.01E-01
6	singlet	-71.663088	4.20	33913	294.872	1.18E-03	1.37E-02	-9.29E-02	-5.17E-02	1.07E-01
7	singlet	-71.662790	4.21	33979	294.305	3.70E-03	-1.40E-02	8.81E-02	1.67E-01	1.89E-01
8	singlet	-71.657494	4.36	35141	284.570	2.23E-02	4.40E-01	9.88E-03	-1.24E-01	4.58E-01
9	singlet	-71.654340	4.44	35833	279.072	1.34E-02	1.85E-01	3.01E-02	-2.96E-01	3.51E-01
10	singlet	-71.652178	4.50	36308	275.426	2.76E-03	-1.38E-01	2.68E-02	7.18E-02	1.58E-01
11	singlet	-71.650235	4.55	36734	272.229	3.22E-02	5.26E-01	-7.09E-02	-7.94E-02	5.37E-01
12	singlet	-71.648871	4.59	37034	270.027	1.05E-01	-9.48E-01	9.90E-02	1.61E-01	9.67E-01
13	singlet	-71.642505	4.76	38431	260.210	1.73E-01	-1.14	1.70E-01	3.87E-01	1.21
14	singlet	-71.642038	4.78	38533	259.519	1.48E-01	1.10	-1.41E-01	-1.52E-01	1.12
15	singlet	-71.637852	4.89	39452	253.475	2.51E-01	-1.38	3.37E-01	2.33E-01	1.44
16	singlet	-71.634740	4.98	40135	249.161	2.55E-01	5.00E-01	-1.57E-01	1.34	1.44
17	singlet	-71.632931	5.03	40532	246.721	1.49E-03	3.66E-02	-1.02E-01	-1.80E-02	1.10E-01
18	singlet	-71.632459	5.04	40636	246.092	3.53E-04	7.95E-03	2.22E-02	4.80E-02	5.35E-02
19	singlet	-71.631600	5.06	40824	244.956	1.49E-01	5.75E-01	-1.01E-01	-9.29E-01	1.09
20	singlet	-71.629732	5.11	41234	242.520	2.19E-02	-3.20E-01	7.52E-02	-2.58E-01	4.18E-01
21	singlet	-71.627134	5.18	41804	239.212	2.16E-01	1.26E-01	4.68E-02	-1.29	1.30
22	singlet	-71.623508	5.28	42600	234.744	1.70E-01	-1.03	4.75E-01	-1.14E-01	1.14
23	singlet	-71.620903	5.35	43172	231.634	1.57E-02	-2.97E-01	1.00E-01	1.45E-01	3.46E-01
24	singlet	-71.615782	5.49	44296	225.757	1.15E-02	2.23E-01	1.87E-01	-3.27E-02	2.93E-01
25	singlet	-71.615033	5.51	44460	224.922	6.96E-04	1.06E-02	-5.80E-02	-4.09E-02	7.18E-02
26	singlet	-71.612660	5.58	44981	222.319	4.08E-04	3.69E-02	-2.22E-03	-4.01E-02	5.46E-02
27	singlet	-71.611345	5.61	45270	220.901	3.50E-03	2.06E-03	-4.74E-02	-1.52E-01	1.59E-01
28	singlet	-71.610670	5.63	45418	220.180	4.62E-03	7.86E-02	4.41E-02	1.59E-01	1.83E-01
29	singlet	-71.610363	5.64	45485	219.854	5.16E-03	-9.05E-02	-8.70E-02	-1.46E-01	1.93E-01
30	singlet	-71.609700	5.66	45631	219.153	8.75E-03	-1.33E-01	1.22E-01	1.74E-01	2.51E-01
31	singlet	-71.605022	5.78	46657	214.331	2.37E-02	-5.37E-02	4.73E-02	-4.02E-01	4.09E-01
32	singlet	-71.603826	5.82	46920	213.132	1.16E-02	-2.05E-01	1.38E-01	1.41E-01	2.85E-01
33	singlet	-71.602757	5.85	47154	212.072	3.18E-03	1.02E-01	7.46E-02	7.79E-02	1.49E-01
34	singlet	-71.601535	5.88	47423	210.872	5.69E-03	-1.08E-01	-2.35E-02	1.65E-01	1.98E-01
35	singlet	-71.601235	5.89	47488	210.580	5.36E-03	9.30E-02	1.64E-01	-3.84E-02	1.92E-01
36	singlet	-71.599868	5.92	47788	209.258	1.70E-02	-6.33E-02	-3.02E-01	-1.48E-01	3.42E-01
37	singlet	-71.599717	5.93	47822	209.113	7.72E-04	-7.22E-02	6.15E-03	7.90E-03	7.29E-02
38	singlet	-71.599614	5.93	47844	209.014	1.72E-02	-1.14E-01	2.94E-01	1.38E-01	3.44E-01
39	singlet	-71.599510	5.93	47867	208.914	7.47E-02	3.20E-01	6.41E-01	-2.30E-02	7.17E-01
40	singlet	-71.598003	5.98	48198	207.480	4.54E-02	2.18E-01	-4.20E-02	5.11E-01	5.57E-01
41	singlet	-71.593713	6.09	49139	203.505	3.41E-03	-8.30E-02	-4.42E-02	-1.18E-01	1.51E-01
42	singlet	-71.593074	6.11	49280	202.926	6.05E-03	1.89E-01	-4.73E-02	5.01E-02	2.01E-01
43	singlet	-71.592733	6.12	49354	202.618	2.86E-02	-3.13E-01	2.96E-01	7.17E-02	4.36E-01
44	singlet	-71.592245	6.13	49462	202.179	2.36E-03	1.10E-01	5.75E-02	-1.20E-02	1.25E-01
45	singlet	-71.590572	6.18	49829	200.690	5.09E-02	-3.00E-01	3.98E-01	2.96E-01	5.80E-01
46	singlet	-71.589754	6.20	50008	199.969	1.50E-02	2.51E-01	-1.40E-01	-1.26E-01	3.14E-01
47	singlet	-71.588071	6.25	50378	198.503	3.33E-02	1.62E-02	4.63E-01	5.14E-02	4.67E-01
48	singlet	-71.587075	6.27	50596	197.645	4.78E-02	1.59E-01	-3.55E-01	-3.99E-01	5.58E-01
49	singlet	-71.585801	6.31	50876	196.559	1.75E-01	3.22E-01	-1.00	-1.42E-01	1.06
50	singlet	-71.583054	6.38	51479	194.257	3.13E-03	8.96E-02	-9.16E-02	-6.03E-02	1.41E-01
51	singlet	-71.581637	6.42	51790	193.090	7.87E-02	1.99E-01	-5.56E-01	-3.89E-01	7.07E-01
52	singlet	-71.581201	6.43	51885	192.734	1.39E-02	-2.89E-01	-1.17E-03	6.70E-02	2.97E-01
53	singlet	-71.580142	6.46	52118	191.875	5.11E-03	1.73E-01	4.05E-02	-2.07E-02	1.79E-01
54	singlet	-71.579259	6.49	52312	191.164	4.36E-02	1.59E-01	-4.49E-01	-2.16E-01	5.24E-01
55	singlet	-71.578608	6.50	52455	190.643	4.18E-02	-9.11E-03	4.84E-01	1.67E-01	5.12E-01
56	singlet	-71.577872	6.52	52616	190.058	2.15E-01	1.93E-01	-1.09	-3.46E-01	1.16
57	singlet	-71.577619	6.53	52672	189.857	1.14E-02	1.21E-01	-1.94E-01	-1.38E-01	2.67E-01
58	singlet	-71.577120	6.54	52781	189.464	2.33E-02	2.01E-01	-2.92E-01	1.40E-01	3.81E-01
59	singlet	-71.575993	6.57	53028	188.580	3.21E-03	6.68E-03	1.40E-01	1.32E-02	1.41E-01
60	singlet	-71.573773	6.64	53516	186.863	3.09E-02	-1.57E-01	3.02E-01	2.72E-01	4.36E-01
61	singlet	-71.573622	6.64	53549	186.748	6.61E-02	-1.47E-01	6.00E-01	1.56E-01	6.37E-01
62	singlet	-71.572888	6.66	53710	186.187	1.28E-03	-2.65E-02	-7.09E-02	4.65E-02	8.89E-02
63	singlet	-71.571448	6.70	54026	185.098	1.44E-02	-1.54E-01	-4.21E-02	-2.49E-01	2.96E-01
64	singlet	-71.570884	6.71	54150	184.675	5.15E-03	-5.42E-02	-5.84E-02	1.57E-01	1.76E-01
65	singlet	-71.570705	6.72	54189	184.541	2.92E-02	3.04E-01	-2.18E-01	-1.92E-01	4.21E-01
66	singlet	-71.570328	6.73	54272	184.259	2.13E-02	2.73E-01	-1.62E-01	-1.67E-01	3.60E-01
67	singlet	-71.570034	6.74	54336	184.041	5.05E-03	1.12E-01	-1.29E-01	-3.44E-02	1.74E-01
68	singlet	-71.569285	6.76	54501	183.486	8.34E-03	-9.01E-02	-3.25E-02	-2.03E-01	2.24E-01
69	singlet	-71.567937	6.79	54796	182.495	9.12E-03	-1.00E-01	1.61E-01	-1.36E-01	2.34E-01
70	singlet	-71.567769	6.80	54833	182.372	3.77E-02	3.69E-01	-4.80E-02	2.96E-01	4.76E-01
71	singlet	-71.567448	6.81	54904	182.138	3.31E-02	-3.75E-01	-1.76E-01	1.61E-01	4.45E-01
72	singlet	-71.566711	6.83	55066	181.603	2.62E-01	1.21	-5.84E-02	-3.06E-01	1.25
73	singlet	-71.565809	6.85	55264	180.953	6.85E-02	-6.10E-01	1.30E-01	1.34E-01	6.38E-01
74	singlet	-71.564146	6.90	55629	179.766	3.64E-02	-4.28E-01	-1.69E-01	5.97E-02	4.64E-01
75	singlet	-71.563878	6.90	55687	179.576	3.25E-03	1.27E-01	-5.39E-02	0.00	1.38E-01
76	singlet	-71.561812	6.96	56141	178.126	1.25E-02	-2.60E-01	-5.81E-02	-5.03E-02	2.71E-01
77	singlet	-71.561218	6.98	56271	177.712	7.67E-03	1.44E-01	3.68E-02	1.50E-01	2.11E-01
78	singlet	-71.560799	6.99	56363	177.423	4.43E-03	-5.24E-02	-1.77E-03	-1.52E-01	1.60E-01
79	singlet	-71.559935	7.01	56553	176.828	1.00E-01	1.97E-01	2.95E-01	6.76E-01	7.64E-01
80	singlet	-71.559636	7.02	56618	176.623	7.38E-02	-3.40E-01	-1.62E-01	-5.35E-01	6.55E-01
81	singlet	-71.559424	7.03	56665	176.478	7.87E-03	-1.27E-01	1.68E-01	-3.24E-02	2.13E-01
82	singlet	-71.558683	7.05	56828	175.973	4.38E-03	-6.82E-02	-5.88E-02	-1.31E-01	1.59E-01
83	singlet	-71.557450	7.08	57098	175.139	1.51E-02	5.37E-02	5.71E-02	2.84E-01	2.95E-01
84	singlet	-71.557328	7.08	57125	175.057	3.46E-02	1.77E-01	2.00E-01	3.57E-01	4.46E-01
85	singlet	-71.557061	7.09	57183	174.878	3.88E-03	-7.78E-02	1.05E-01	-7.24E-02	1.49E-01
86	singlet	-71.556929	7.09	57213	174.789	7.64E-02	2.53E-01	1.88E-01	5.83E-01	6.63E-01
87	singlet	-71.556482	7.11	57311	174.489	2.31E-01	-4.42E-01	-4.18E-01	-9.79E-01	1.15
88	singlet	-71.556128	7.12	57388	174.253	4.31E-02	-3.49E-01	-1.33E-01	-3.28E-01	4.97E-01
89	singlet	-71.555272	7.14	57576	173.685	1.20E-02	-3.50E-02	-2.93E-02	-2.58E-01	2.62E-01
90	singlet	-71.554844	7.15	57670	173.402	3.15E-02	2.44E-01	2.78E-01	2.07E-01	4.24E-01
91	singlet	-71.554780	7.15	57684	173.360	2.48E-02	2.31E-01	9.64E-02	2.81E-01	3.76E-01
92	singlet	-71.553871	7.18	57884	172.762	1.86E-01	2.00E-01	-6.64E-03	-1.00	1.02
93	singlet	-71.553108	7.20	58051	172.264	1.41E-01	3.47E-01	2.48E-01	7.86E-01	8.94E-01
94	singlet	-71.552947	7.20	58087	172.159	1.22E-02	5.29E-02	2.35E-01	-1.05E-01	2.63E-01
95	singlet	-71.551899	7.23	58316	171.480	1.34E-01	3.99E-01	1.72E-01	7.53E-01	8.70E-01
96	singlet	-71.551609	7.24	58380	171.293	1.91E-02	2.02E-01	2.48E-01	7.45E-02	3.28E-01
97	singlet	-71.551532	7.24	58397	171.243	3.21E-03	-2.66E-03	-6.01E-02	1.20E-01	1.34E-01
98	singlet	-71.550888	7.26	58538	170.830	8.03E-02	-4.41E-01	-2.54E-01	-4.38E-01	6.72E-01
99	singlet	-71.550515	7.27	58620	170.592	1.91E-02	-8.53E-02	2.07E-01	2.39E-01	3.27E-01
100	singlet	-71.550220	7.28	58685	170.403	2.59E-03	4.68E-02	-7.36E-02	-8.34E-02	1.20E-01
101	singlet	-71.550106	7.28	58710	170.331	7.20E-03	-1.62E-01	-6.24E-02	9.97E-02	2.00E-01
102	singlet	-71.548717	7.32	59015	169.451	1.27E-02	-1.20E-01	-7.52E-02	2.26E-01	2.67E-01
103	singlet	-71.548291	7.33	59108	169.183	1.80E-02	2.90E-02	2.66E-01	1.68E-01	3.16E-01
104	singlet	-71.548025	7.34	59167	169.016	8.37E-03	-7.84E-02	1.09E-02	2.00E-01	2.15E-01
105	singlet	-71.546584	7.37	59483	168.117	6.96E-03	-1.68E-01	2.73E-02	-9.73E-02	1.96E-01
106	singlet	-71.546366	7.38	59531	167.982	1.79E-02	1.90E-01	-7.34E-02	-2.39E-01	3.15E-01
107	singlet	-71.545885	7.39	59636	167.684	2.20E-03	-7.60E-02	-7.13E-03	-7.97E-02	1.10E-01
108	singlet	-71.545753	7.40	59665	167.603	5.33E-03	-1.66E-01	-1.73E-02	3.76E-02	1.71E-01
109	singlet	-71.545540	7.40	59712	167.472	4.65E-02	-4.19E-01	-1.87E-01	-2.12E-01	5.06E-01
110	singlet	-71.545357	7.41	59752	167.359	5.28E-03	1.46E-01	-8.75E-02	-2.22E-03	1.70E-01
111	singlet	-71.544713	7.43	59894	166.964	6.11E-02	5.06E-01	-1.27E-01	-2.51E-01	5.79E-01
112	singlet	-71.544135	7.44	60020	166.612	1.72E-02	4.01E-02	-2.91E-01	9.06E-02	3.07E-01
113	singlet	-71.543859	7.45	60081	166.444	2.27E-02	1.66E-02	1.42E-01	-3.22E-01	3.52E-01
114	singlet	-71.542894	7.48	60293	165.859	1.36E-02	-1.62E-01	-1.18E-01	-1.84E-01	2.72E-01
115	singlet	-71.542146	7.50	60457	165.408	3.62E-02	-8.84E-02	3.66E-01	2.35E-01	4.44E-01
116	singlet	-71.542044	7.50	60479	165.347	1.86E-02	-2.55E-01	1.14E-01	-1.51E-01	3.18E-01
117	singlet	-71.540725	7.53	60769	164.559	1.50E-02	-2.35E-01	1.47E-01	6.56E-02	2.85E-01
118	singlet	-71.540322	7.55	60857	164.320	6.65E-03	-8.40E-02	1.53E-01	-7.32E-02	1.89E-01
119	singlet	-71.540081	7.55	60910	164.178	1.40E-02	-5.85E-02	1.17E-01	2.42E-01	2.76E-01
120	singlet	-71.539820	7.56	60968	164.023	2.49E-03	-1.03E-02	8.75E-02	7.54E-02	1.16E-01
121	singlet	-71.539275	7.57	61087	163.702	1.57E-02	2.50E-01	-1.29E-01	-7.36E-02	2.91E-01
122	singlet	-71.539162	7.58	61112	163.636	5.62E-03	1.60E-01	3.29E-02	5.89E-02	1.74E-01
123	singlet	-71.538837	7.59	61183	163.445	5.60E-02	-3.86E-01	-3.52E-01	-1.67E-01	5.48E-01
124	singlet	-71.538702	7.59	61213	163.366	1.10E-02	1.66E-01	-1.50E-01	-9.46E-02	2.43E-01
125	singlet	-71.538405	7.60	61278	163.192	3.08E-03	3.92E-02	-6.64E-02	1.03E-01	1.28E-01
126	singlet	-71.537928	7.61	61383	162.914	8.40E-03	1.26E-01	-1.61E-01	5.56E-02	2.12E-01
127	singlet	-71.537772	7.61	61417	162.823	3.86E-04	-7.04E-03	3.97E-02	-2.11E-02	4.54E-02
128	singlet	-71.536761	7.64	61639	162.237	3.26E-02	-3.66E-01	-6.09E-02	1.91E-01	4.17E-01
129	singlet	-71.536709	7.64	61650	162.207	4.64E-02	1.36E-01	4.73E-01	-6.83E-02	4.97E-01
130	singlet	-71.536580	7.65	61679	162.133	7.71E-03	-2.13E-02	1.69E-01	-1.09E-01	2.02E-01
131	singlet	-71.536408	7.65	61716	162.034	1.35E-02	5.29E-02	-2.43E-01	1.00E-01	2.68E-01
132	singlet	-71.536316	7.65	61736	161.981	1.23E-03	-9.20E-04	-5.08E-03	8.10E-02	8.11E-02
133	singlet	-71.535779	7.67	61854	161.672	9.75E-03	1.57E-01	1.49E-01	-6.91E-02	2.27E-01
134	singlet	-71.535531	7.68	61909	161.529	1.78E-02	-2.75E-02	-2.69E-01	1.46E-01	3.07E-01
135	singlet	-71.535077	7.69	62008	161.270	1.15E-02	2.02E-01	-3.73E-02	-1.36E-01	2.47E-01
136	singlet	-71.534042	7.72	62236	160.681	4.14E-03	1.43E-01	1.54E-02	3.21E-02	1.48E-01
137	singlet	-71.533932	7.72	62260	160.619	4.76E-03	1.48E-01	4.53E-03	-5.69E-02	1.58E-01
138	singlet	-71.533241	7.74	62411	160.229	1.57E-02	-6.13E-02	-2.39E-02	2.80E-01	2.88E-01
139	singlet	-71.533192	7.74	62422	160.201	5.18E-02	-3.27E-01	-2.71E-01	-3.04E-01	5.23E-01
140	singlet	-71.533108	7.74	62441	160.154	4.57E-03	-1.03E-01	-1.04E-01	-4.85E-02	1.55E-01
141	singlet	-71.532765	7.75	62516	159.961	1.05E-02	-4.45E-02	-1.39E-01	1.84E-01	2.35E-01
142	singlet	-71.532544	7.76	62564	159.837	2.08E-02	3.23E-01	7.82E-03	-7.17E-02	3.31E-01
143	singlet	-71.532101	7.77	62662	159.589	2.50E-03	4.69E-02	-9.48E-02	4.41E-02	1.14E-01
144	singlet	-71.531970	7.77	62690	159.516	2.14E-02	1.17E-01	1.26E-01	2.87E-01	3.35E-01
145	singlet	-71.531639	7.78	62763	159.331	5.41E-03	1.45E-01	-8.19E-02	-2.53E-02	1.68E-01
146	singlet	-71.531496	7.79	62794	159.251	1.16E-02	1.01E-01	-1.66E-01	-1.51E-01	2.46E-01
147	singlet	-71.531077	7.80	62886	159.019	8.49E-03	8.89E-02	-1.64E-01	-9.71E-02	2.10E-01
148	singlet	-71.530696	7.81	62970	158.808	6.02E-05	-3.17E-03	1.31E-02	1.14E-02	1.76E-02
149	singlet	-71.530015	7.83	63119	158.431	1.36E-02	2.51E-01	-8.39E-02	2.49E-02	2.66E-01
150	singlet	-71.529736	7.83	63181	158.278	9.85E-03	-1.32E-01	1.61E-01	8.87E-02	2.26E-01
151	singlet	-71.529351	7.84	63265	158.067	2.61E-02	4.68E-02	-3.40E-01	1.35E-01	3.69E-01
152	singlet	-71.528661	7.86	63417	157.689	1.37E-02	-1.43E-02	-2.18E-01	-1.53E-01	2.66E-01
153	singlet	-71.528119	7.88	63535	157.394	2.32E-03	-7.27E-02	-5.88E-02	5.73E-02	1.09E-01
154	singlet	-71.527839	7.88	63597	157.242	1.04E-02	9.58E-02	-2.61E-02	-2.10E-01	2.32E-01
155	singlet	-71.527606	7.89	63648	157.116	1.30E-02	-1.65E-01	8.19E-04	2.00E-01	2.59E-01
156	singlet	-71.527303	7.90	63715	156.952	1.64E-03	8.72E-02	3.00E-02	8.99E-04	9.23E-02
157	singlet	-71.526829	7.91	63819	156.695	2.32E-02	2.27E-01	1.62E-02	-2.60E-01	3.46E-01
158	singlet	-71.526587	7.92	63872	156.565	2.46E-02	-3.46E-01	2.72E-02	-7.74E-02	3.56E-01
159	singlet	-71.526075	7.93	63984	156.290	8.02E-03	1.63E-01	-1.17E-01	-2.51E-02	2.03E-01
160	singlet	-71.525942	7.94	64013	156.219	1.02E-02	1.54E-02	-1.66E-01	1.57E-01	2.29E-01
161	singlet	-71.525531	7.95	64104	155.999	7.43E-03	-1.71E-01	9.34E-02	3.31E-03	1.95E-01
162	singlet	-71.525382	7.95	64136	155.920	2.33E-02	3.81E-02	2.46E-01	2.40E-01	3.46E-01
163	singlet	-71.524964	7.96	64228	155.697	1.11E-02	-1.84E-01	1.50E-01	-2.31E-02	2.38E-01
164	singlet	-71.524556	7.97	64317	155.480	1.03E-01	4.65E-01	-4.49E-01	-3.31E-01	7.27E-01
165	singlet	-71.523850	7.99	64473	155.106	3.78E-02	4.16E-01	-1.05E-01	-9.17E-02	4.39E-01
166	singlet	-71.523439	8.00	64563	154.890	3.16E-02	1.48E-01	-3.67E-01	-6.72E-02	4.01E-01
167	singlet	-71.523280	8.01	64598	154.806	1.82E-03	4.78E-02	-4.20E-02	-7.25E-02	9.65E-02
168	singlet	-71.522604	8.03	64746	154.452	2.59E-02	-2.39E-01	2.51E-01	1.06E-01	3.62E-01
169	singlet	-71.522392	8.03	64793	154.340	3.70E-02	3.57E-01	-2.09E-01	-1.29E-01	4.33E-01
170	singlet	-71.521692	8.05	64946	153.976	4.83E-02	4.40E-01	-1.59E-01	-1.60E-01	4.94E-01
171	singlet	-71.521361	8.06	65019	153.803	1.27E-02	2.40E-01	-5.65E-02	5.89E-02	2.53E-01
172	singlet	-71.520940	8.07	65111	153.585	7.62E-03	-3.80E-02	1.10E-01	-1.57E-01	1.96E-01
173	singlet	-71.520826	8.08	65136	153.526	5.22E-02	-3.43E-01	2.17E-01	3.13E-01	5.13E-01
174	singlet	-71.520672	8.08	65170	153.447	1.97E-03	8.98E-02	3.26E-02	-2.91E-02	9.99E-02
175	singlet	-71.520394	8.09	65231	153.303	4.80E-04	-4.78E-02	-3.12E-03	1.10E-02	4.91E-02
176	singlet	-71.519845	8.10	65351	153.020	3.14E-03	-1.11E-01	-5.19E-02	-2.82E-02	1.25E-01
177	singlet	-71.519477	8.11	65432	152.831	2.45E-03	-3.66E-02	1.04E-01	1.25E-02	1.11E-01
178	singlet	-71.518785	8.13	65584	152.477	3.90E-02	-2.66E-01	-3.38E-01	-1.03E-01	4.42E-01
179	singlet	-71.518504	8.14	65646	152.334	2.97E-02	1.61E-02	-3.56E-01	-1.48E-01	3.86E-01
180	singlet	-71.518374	8.14	65674	152.268	5.14E-03	-9.48E-03	-9.01E-02	-1.32E-01	1.60E-01
181	singlet	-71.518222	8.15	65708	152.191	1.32E-02	2.46E-01	-6.94E-02	3.06E-02	2.58E-01
182	singlet	-71.517930	8.15	65772	152.042	1.85E-02	-1.75E-01	2.08E-01	1.34E-01	3.04E-01
183	singlet	-71.517813	8.16	65798	151.983	1.73E-02	-2.61E-01	1.04E-01	8.76E-02	2.94E-01
184	singlet	-71.517542	8.17	65857	151.846	8.11E-03	1.89E-02	9.48E-02	-1.76E-01	2.01E-01
185	singlet	-71.517303	8.17	65909	151.725	1.88E-03	1.30E-02	1.20E-02	9.53E-02	9.70E-02
186	singlet	-71.516874	8.18	66003	151.509	4.47E-02	3.96E-01	-1.21E-01	-2.26E-01	4.72E-01
187	singlet	-71.516517	8.19	66082	151.329	1.99E-02	1.70E-01	2.51E-01	8.42E-02	3.14E-01
188	singlet	-71.516265	8.20	66137	151.203	2.21E-02	-1.34E-02	-3.05E-01	1.28E-01	3.31E-01
189	singlet	-71.516156	8.20	66161	151.148	7.11E-03	-7.26E-02	1.40E-01	-1.01E-01	1.88E-01
190	singlet	-71.515950	8.21	66206	151.044	2.99E-02	3.82E-01	-2.57E-03	-5.15E-02	3.85E-01
191	singlet	-71.515650	8.22	66272	150.895	1.41E-01	-3.77E-02	7.94E-01	2.60E-01	8.37E-01
192	singlet	-71.515466	8.22	66313	150.803	6.61E-03	-1.14E-01	-3.70E-02	-1.35E-01	1.81E-01
193	singlet	-71.515284	8.23	66352	150.712	5.00E-03	-1.35E-01	6.33E-02	4.87E-02	1.57E-01
194	singlet	-71.515146	8.23	66383	150.643	3.52E-03	6.55E-02	-1.05E-01	-4.58E-02	1.32E-01
195	singlet	-71.514718	8.24	66477	150.430	9.45E-03	-1.92E-01	3.81E-02	9.04E-02	2.16E-01
196	singlet	-71.514131	8.26	66606	150.139	1.71E-02	-6.94E-02	1.46E-01	2.41E-01	2.90E-01
197	singlet	-71.513942	8.26	66647	150.046	2.65E-02	1.61E-01	-3.04E-01	-1.10E-01	3.62E-01
198	singlet	-71.513658	8.27	66709	149.905	9.58E-03	-1.02E-01	-1.14E-02	1.91E-01	2.17E-01
199	singlet	-71.513375	8.28	66771	149.766	8.83E-03	9.24E-02	-1.77E-01	-5.80E-02	2.08E-01
200	singlet	-71.513198	8.28	66810	149.679	1.20E-02	-5.57E-02	2.00E-01	1.26E-01	2.43E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.70Osc. strength : 1.67E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.3201	101a	-2.3961	1.66
98a	-7.2581	101a	-2.3961	46.68
98a	-7.2581	102a	-2.1230	5.85
98a	-7.2581	103a	-1.7469	18.49
98a	-7.2581	104a	-1.6612	10.97
99a	-7.2314	101a	-2.3961	10.2
99a	-7.2314	103a	-1.7469	2.4

2 singlet∆E (eV): 3.72Osc. strength : 8.89E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-7.2581	101a	-2.3961	9.63
98a	-7.2581	103a	-1.7469	1.6
99a	-7.2314	101a	-2.3961	44.07
99a	-7.2314	102a	-2.1230	11.63
99a	-7.2314	103a	-1.7469	2.81
99a	-7.2314	104a	-1.6612	28.06

3 singlet∆E (eV): 4.00Osc. strength : 2.69E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5462	102a	-2.1230	2.01
97a	-7.3201	102a	-2.1230	3.23
100a	-7.1311	101a	-2.3961	87.56
100a	-7.1311	103a	-1.7469	1.94

4 singlet∆E (eV): 4.12Osc. strength : 3.75E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.3201	101a	-2.3961	60.87
97a	-7.3201	102a	-2.1230	2.08
97a	-7.3201	103a	-1.7469	3.34
98a	-7.2581	101a	-2.3961	3.53
98a	-7.2581	102a	-2.1230	1.17
98a	-7.2581	103a	-1.7469	1.59
99a	-7.2314	101a	-2.3961	1.02
100a	-7.1311	102a	-2.1230	20.96
100a	-7.1311	104a	-1.6612	1.07

5 singlet∆E (eV): 4.17Osc. strength : 4.15E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5462	101a	-2.3961	5.96
97a	-7.3201	101a	-2.3961	1.51
97a	-7.3201	103a	-1.7469	1.51
98a	-7.2581	101a	-2.3961	9.85
98a	-7.2581	102a	-2.1230	11.29
98a	-7.2581	103a	-1.7469	25.64
98a	-7.2581	104a	-1.6612	4.46
99a	-7.2314	101a	-2.3961	1.24
99a	-7.2314	102a	-2.1230	1.15
99a	-7.2314	103a	-1.7469	2.66

6 singlet∆E (eV): 4.20Osc. strength : 1.18E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5462	101a	-2.3961	4.95
97a	-7.3201	101a	-2.3961	7.09
98a	-7.2581	101a	-2.3961	3.01
98a	-7.2581	102a	-2.1230	2.12
98a	-7.2581	103a	-1.7469	12.41
99a	-7.2314	101a	-2.3961	3.76
99a	-7.2314	102a	-2.1230	23.21
99a	-7.2314	103a	-1.7469	5.2
99a	-7.2314	104a	-1.6612	22.7
100a	-7.1311	102a	-2.1230	12.62

7 singlet∆E (eV): 4.21Osc. strength : 3.70E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5462	101a	-2.3961	5.9
97a	-7.3201	101a	-2.3961	13.6
97a	-7.3201	102a	-2.1230	1.76
98a	-7.2581	102a	-2.1230	11.89
98a	-7.2581	103a	-1.7469	4.18
98a	-7.2581	104a	-1.6612	5.36
99a	-7.2314	101a	-2.3961	4.8
99a	-7.2314	102a	-2.1230	9.3
99a	-7.2314	103a	-1.7469	12.63
99a	-7.2314	104a	-1.6612	13

8 singlet∆E (eV): 4.36Osc. strength : 2.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5462	101a	-2.3961	19.45
96a	-7.5462	102a	-2.1230	1.4
97a	-7.3201	102a	-2.1230	61.88
98a	-7.2581	101a	-2.3961	1.82
98a	-7.2581	102a	-2.1230	4.4
100a	-7.1311	101a	-2.3961	3.13
100a	-7.1311	102a	-2.1230	2.95

9 singlet∆E (eV): 4.44Osc. strength : 1.34E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5462	101a	-2.3961	54.73
97a	-7.3201	101a	-2.3961	6.67
97a	-7.3201	102a	-2.1230	20.15
100a	-7.1311	102a	-2.1230	12.85

10 singlet∆E (eV): 4.50Osc. strength : 2.76E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-7.2581	101a	-2.3961	3.72
98a	-7.2581	102a	-2.1230	3.65
99a	-7.2314	101a	-2.3961	31.69
99a	-7.2314	102a	-2.1230	49.75
99a	-7.2314	103a	-1.7469	1.94
99a	-7.2314	104a	-1.6612	7.13

11 singlet∆E (eV): 4.55Osc. strength : 3.22E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5462	101a	-2.3961	2.66
96a	-7.5462	102a	-2.1230	11.48
97a	-7.3201	101a	-2.3961	1.75
97a	-7.3201	102a	-2.1230	4.12
98a	-7.2581	101a	-2.3961	14.87
98a	-7.2581	102a	-2.1230	49.28
98a	-7.2581	103a	-1.7469	6.09
98a	-7.2581	104a	-1.6612	1.3
99a	-7.2314	101a	-2.3961	1.74
99a	-7.2314	102a	-2.1230	2.04

12 singlet∆E (eV): 4.59Osc. strength : 1.05E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5462	102a	-2.1230	66.76
97a	-7.3201	102a	-2.1230	1.2
98a	-7.2581	101a	-2.3961	4.39
98a	-7.2581	102a	-2.1230	8.87
100a	-7.1311	101a	-2.3961	2.25
100a	-7.1311	103a	-1.7469	10.75

13 singlet∆E (eV): 4.76Osc. strength : 1.73E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.9236	101a	-2.3961	53.55
96a	-7.5462	102a	-2.1230	4.45
97a	-7.3201	102a	-2.1230	1.41
100a	-7.1311	103a	-1.7469	37.67

14 singlet∆E (eV): 4.78Osc. strength : 1.48E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.9236	101a	-2.3961	44.29
96a	-7.5462	102a	-2.1230	9.95
97a	-7.3201	103a	-1.7469	1.18
100a	-7.1311	103a	-1.7469	40.56

15 singlet∆E (eV): 4.89Osc. strength : 2.51E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5462	102a	-2.1230	1.23
96a	-7.5462	103a	-1.7469	1.73
97a	-7.3201	103a	-1.7469	47.07
97a	-7.3201	104a	-1.6612	2.42
100a	-7.1311	104a	-1.6612	40.28

16 singlet∆E (eV): 4.98Osc. strength : 2.55E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.9236	102a	-2.1230	1.75
96a	-7.5462	103a	-1.7469	6.1
96a	-7.5462	104a	-1.6612	1.91
97a	-7.3201	101a	-2.3961	2.07
97a	-7.3201	103a	-1.7469	27.18
97a	-7.3201	104a	-1.6612	13.76
98a	-7.2581	103a	-1.7469	3.49
98a	-7.2581	104a	-1.6612	2.18
100a	-7.1311	103a	-1.7469	1.88
100a	-7.1311	104a	-1.6612	33.16

17 singlet∆E (eV): 5.03Osc. strength : 1.49E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.9236	102a	-2.1230	94.52
97a	-7.3201	103a	-1.7469	1.34
97a	-7.3201	104a	-1.6612	2.38

18 singlet∆E (eV): 5.04Osc. strength : 3.53E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-7.2581	103a	-1.7469	6.18
98a	-7.2581	104a	-1.6612	1.14
99a	-7.2314	103a	-1.7469	66.97
99a	-7.2314	104a	-1.6612	22

19 singlet∆E (eV): 5.06Osc. strength : 1.49E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.9236	102a	-2.1230	1.83
96a	-7.5462	103a	-1.7469	4.23
97a	-7.3201	103a	-1.7469	2.22
97a	-7.3201	104a	-1.6612	62.62
98a	-7.2581	104a	-1.6612	9.85
99a	-7.2314	103a	-1.7469	1.23
100a	-7.1311	104a	-1.6612	14.07

20 singlet∆E (eV): 5.11Osc. strength : 2.19E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.3201	103a	-1.7469	3.42
97a	-7.3201	104a	-1.6612	11.12
98a	-7.2581	103a	-1.7469	16.29
98a	-7.2581	104a	-1.6612	60.65
99a	-7.2314	104a	-1.6612	4.87

21 singlet∆E (eV): 5.18Osc. strength : 2.16E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5462	101a	-2.3961	2.49
96a	-7.5462	103a	-1.7469	79.49
97a	-7.3201	103a	-1.7469	5.11
97a	-7.3201	104a	-1.6612	1.66
100a	-7.1311	104a	-1.6612	1.52

22 singlet∆E (eV): 5.28Osc. strength : 1.70E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.6588	101a	-2.3961	4.45
96a	-7.5462	104a	-1.6612	87.79

23 singlet∆E (eV): 5.35Osc. strength : 1.57E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.9236	103a	-1.7469	2.33
95a	-7.9236	104a	-1.6612	1.24
95a	-7.9236	105a	-0.8861	2.99
95a	-7.9236	106a	-0.6452	20.66
96a	-7.5462	103a	-1.7469	1.14
96a	-7.5462	104a	-1.6612	1.59
96a	-7.5462	105a	-0.8861	18.7
97a	-7.3201	105a	-0.8861	21.9
97a	-7.3201	106a	-0.6452	2.63
98a	-7.2581	105a	-0.8861	1.41

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

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-9.4228	102a	-2.1230	1.47
93a	-8.8657	102a	-2.1230	1.39
94a	-8.6588	101a	-2.3961	76.67
95a	-7.9236	103a	-1.7469	6.07
96a	-7.5462	104a	-1.6612	3.63

25 singlet∆E (eV): 5.51Osc. strength : 6.96E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.4961	101a	-2.3961	1.03
91a	-9.4961	102a	-2.1230	2.07
92a	-9.4228	101a	-2.3961	1.25
93a	-8.8657	101a	-2.3961	1.94
94a	-8.6588	101a	-2.3961	4.55
95a	-7.9236	103a	-1.7469	83.11

26 singlet∆E (eV): 5.58Osc. strength : 4.08E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.4961	101a	-2.3961	1.77
91a	-9.4961	102a	-2.1230	3.25
92a	-9.4228	101a	-2.3961	27.75
92a	-9.4228	102a	-2.1230	38.65
92a	-9.4228	103a	-1.7469	7.16
92a	-9.4228	104a	-1.6612	5.39
93a	-8.8657	101a	-2.3961	5.11
94a	-8.6588	101a	-2.3961	2.73
94a	-8.6588	102a	-2.1230	3.01

27 singlet∆E (eV): 5.61Osc. strength : 3.50E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.4961	101a	-2.3961	33.63
91a	-9.4961	102a	-2.1230	22.4
91a	-9.4961	103a	-1.7469	11.14
92a	-9.4228	101a	-2.3961	2.09
92a	-9.4228	102a	-2.1230	7.72
93a	-8.8657	101a	-2.3961	15.81
95a	-7.9236	103a	-1.7469	1.71

28 singlet∆E (eV): 5.63Osc. strength : 4.62E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.4961	101a	-2.3961	2.7
91a	-9.4961	102a	-2.1230	3.97
92a	-9.4228	101a	-2.3961	3.1
93a	-8.8657	101a	-2.3961	34.5
94a	-8.6588	102a	-2.1230	3.06
95a	-7.9236	103a	-1.7469	2.6
95a	-7.9236	104a	-1.6612	10.67
96a	-7.5462	105a	-0.8861	1.4
97a	-7.3201	105a	-0.8861	2.6
100a	-7.1311	105a	-0.8861	27.87

29 singlet∆E (eV): 5.64Osc. strength : 5.16E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.4961	101a	-2.3961	1.34
91a	-9.4961	102a	-2.1230	1.6
92a	-9.4228	101a	-2.3961	1.4
93a	-8.8657	101a	-2.3961	27.24
94a	-8.6588	101a	-2.3961	1.03
94a	-8.6588	102a	-2.1230	2.9
95a	-7.9236	103a	-1.7469	1.6
95a	-7.9236	104a	-1.6612	1.01
95a	-7.9236	106a	-0.6452	1.19
96a	-7.5462	105a	-0.8861	3.71

Warning: Σc²_i < 50 %

30 singlet∆E (eV): 5.66Osc. strength : 8.75E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8657	101a	-2.3961	2.27
95a	-7.9236	104a	-1.6612	84.94
95a	-7.9236	106a	-0.6452	1.19
97a	-7.3201	105a	-0.8861	1.88
100a	-7.1311	105a	-0.8861	3.85

31 singlet∆E (eV): 5.78Osc. strength : 2.37E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-9.4228	102a	-2.1230	1.17
93a	-8.8657	101a	-2.3961	5.29
93a	-8.8657	103a	-1.7469	1.63
94a	-8.6588	102a	-2.1230	81
94a	-8.6588	104a	-1.6612	1.48

32 singlet∆E (eV): 5.82Osc. strength : 1.16E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5462	108a	-0.1633	1.01
97a	-7.3201	105a	-0.8861	3.97
97a	-7.3201	106a	-0.6452	2.07
97a	-7.3201	108a	-0.1633	2.17
100a	-7.1311	106a	-0.6452	72.36
100a	-7.1311	107a	-0.4421	12.37

33 singlet∆E (eV): 5.85Osc. strength : 3.18E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-7.2581	105a	-0.8861	1.99
99a	-7.2314	105a	-0.8861	92.17
99a	-7.2314	107a	-0.4421	2.39
99a	-7.2314	108a	-0.1633	1.31

34 singlet∆E (eV): 5.88Osc. strength : 5.69E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.9236	105a	-0.8861	1.16
96a	-7.5462	105a	-0.8861	8.96
96a	-7.5462	108a	-0.1633	1.29
97a	-7.3201	105a	-0.8861	26.74
97a	-7.3201	108a	-0.1633	2.15
98a	-7.2581	105a	-0.8861	1.25
100a	-7.1311	106a	-0.6452	3.78
100a	-7.1311	107a	-0.4421	44.16
100a	-7.1311	108a	-0.1633	4.37

35 singlet∆E (eV): 5.89Osc. strength : 5.36E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.3201	105a	-0.8861	2.35
98a	-7.2581	105a	-0.8861	75.67
98a	-7.2581	106a	-0.6452	2.32
98a	-7.2581	107a	-0.4421	5.83
98a	-7.2581	108a	-0.1633	2.2
99a	-7.2314	105a	-0.8861	1.06
100a	-7.1311	106a	-0.6452	1.05
100a	-7.1311	107a	-0.4421	3.76

36 singlet∆E (eV): 5.92Osc. strength : 1.70E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8657	102a	-2.1230	8.91
94a	-8.6588	103a	-1.7469	1.78
98a	-7.2581	105a	-0.8861	2.81
98a	-7.2581	106a	-0.6452	1.28
98a	-7.2581	107a	-0.4421	1.23
98a	-7.2581	108a	-0.1633	7.41
98a	-7.2581	109a	0.0758	1.34
99a	-7.2314	105a	-0.8861	3.96
99a	-7.2314	106a	-0.6452	8.61
99a	-7.2314	107a	-0.4421	33.15

37 singlet∆E (eV): 5.93Osc. strength : 7.72E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8657	102a	-2.1230	41.89
93a	-8.8657	103a	-1.7469	1.39
93a	-8.8657	104a	-1.6612	1.18
94a	-8.6588	103a	-1.7469	4.81
96a	-7.5462	105a	-0.8861	5.59
97a	-7.3201	105a	-0.8861	4.9
97a	-7.3201	106a	-0.6452	2.2
98a	-7.2581	105a	-0.8861	2.91
99a	-7.2314	106a	-0.6452	1.17
99a	-7.2314	107a	-0.4421	9.46

38 singlet∆E (eV): 5.93Osc. strength : 1.72E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8657	102a	-2.1230	24.27
93a	-8.8657	104a	-1.6612	1.53
94a	-8.6588	103a	-1.7469	5.08
96a	-7.5462	105a	-0.8861	16.98
97a	-7.3201	105a	-0.8861	14.32
97a	-7.3201	106a	-0.6452	3.76
98a	-7.2581	105a	-0.8861	3.04
98a	-7.2581	106a	-0.6452	2.16
98a	-7.2581	107a	-0.4421	1.2
100a	-7.1311	106a	-0.6452	6.94

39 singlet∆E (eV): 5.93Osc. strength : 7.47E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5462	105a	-0.8861	2.08
97a	-7.3201	105a	-0.8861	4.66
97a	-7.3201	106a	-0.6452	1.38
98a	-7.2581	105a	-0.8861	7.72
98a	-7.2581	106a	-0.6452	10.5
98a	-7.2581	107a	-0.4421	37.78
98a	-7.2581	108a	-0.1633	7.27
98a	-7.2581	109a	0.0758	1.46
98a	-7.2581	110a	0.0952	6.1
99a	-7.2314	108a	-0.1633	8.51

40 singlet∆E (eV): 5.98Osc. strength : 4.54E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5462	106a	-0.6452	1.88
96a	-7.5462	107a	-0.4421	3.35
96a	-7.5462	110a	0.0952	1.49
97a	-7.3201	106a	-0.6452	14.95
97a	-7.3201	107a	-0.4421	36.34
97a	-7.3201	108a	-0.1633	2.44
97a	-7.3201	110a	0.0952	1.24
100a	-7.1311	106a	-0.6452	2.86
100a	-7.1311	108a	-0.1633	26.63
100a	-7.1311	109a	0.0758	1.61

41 singlet∆E (eV): 6.09Osc. strength : 3.41E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.9236	105a	-0.8861	7.37
95a	-7.9236	106a	-0.6452	1.34
96a	-7.5462	105a	-0.8861	10.9
96a	-7.5462	107a	-0.4421	1.4
97a	-7.3201	106a	-0.6452	33.1
97a	-7.3201	107a	-0.4421	5.25
98a	-7.2581	106a	-0.6452	5.76
98a	-7.2581	107a	-0.4421	1.94
99a	-7.2314	106a	-0.6452	19.62
99a	-7.2314	107a	-0.4421	2.4

42 singlet∆E (eV): 6.11Osc. strength : 6.05E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.9236	105a	-0.8861	1.16
96a	-7.5462	105a	-0.8861	1.65
97a	-7.3201	106a	-0.6452	13.46
97a	-7.3201	107a	-0.4421	1.7
98a	-7.2581	106a	-0.6452	2.67
99a	-7.2314	106a	-0.6452	67.93
99a	-7.2314	107a	-0.4421	5.94
100a	-7.1311	108a	-0.1633	1.01

43 singlet∆E (eV): 6.12Osc. strength : 2.86E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.4961	101a	-2.3961	6.28
91a	-9.4961	102a	-2.1230	2.5
92a	-9.4228	101a	-2.3961	51.63
92a	-9.4228	102a	-2.1230	16.95
92a	-9.4228	103a	-1.7469	2.97
92a	-9.4228	104a	-1.6612	8.32
93a	-8.8657	103a	-1.7469	1.54
94a	-8.6588	103a	-1.7469	1.76
94a	-8.6588	104a	-1.6612	2.92

44 singlet∆E (eV): 6.13Osc. strength : 2.36E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.6588	103a	-1.7469	1.03
97a	-7.3201	106a	-0.6452	9.88
97a	-7.3201	107a	-0.4421	1.4
98a	-7.2581	106a	-0.6452	70.64
98a	-7.2581	107a	-0.4421	9.69
98a	-7.2581	108a	-0.1633	1.04
98a	-7.2581	110a	0.0952	1.08

45 singlet∆E (eV): 6.18Osc. strength : 5.09E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.4961	101a	-2.3961	32.57
91a	-9.4961	102a	-2.1230	18.36
91a	-9.4961	103a	-1.7469	8.4
91a	-9.4961	104a	-1.6612	2.55
92a	-9.4228	101a	-2.3961	2.63
92a	-9.4228	102a	-2.1230	1.92
92a	-9.4228	103a	-1.7469	1.79
93a	-8.8657	103a	-1.7469	4.11
94a	-8.6588	103a	-1.7469	9.07
94a	-8.6588	104a	-1.6612	6.21

46 singlet∆E (eV): 6.20Osc. strength : 1.50E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.4961	101a	-2.3961	4.16
91a	-9.4961	102a	-2.1230	1.83
96a	-7.5462	106a	-0.6452	12.41
96a	-7.5462	107a	-0.4421	16.84
96a	-7.5462	108a	-0.1633	1.92
96a	-7.5462	110a	0.0952	1.26
97a	-7.3201	107a	-0.4421	26.05
97a	-7.3201	109a	0.0758	1.06
97a	-7.3201	110a	0.0952	3.19
100a	-7.1311	107a	-0.4421	3.81

47 singlet∆E (eV): 6.25Osc. strength : 3.33E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.4961	101a	-2.3961	1.76
91a	-9.4961	102a	-2.1230	1.19
92a	-9.4228	101a	-2.3961	1.12
94a	-8.6588	103a	-1.7469	8.73
95a	-7.9236	105a	-0.8861	18.94
96a	-7.5462	105a	-0.8861	3.12
96a	-7.5462	106a	-0.6452	46.87
96a	-7.5462	107a	-0.4421	5.34
97a	-7.3201	106a	-0.6452	2.02
100a	-7.1311	108a	-0.1633	2.2

48 singlet∆E (eV): 6.27Osc. strength : 4.78E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.4961	101a	-2.3961	7.87
91a	-9.4961	102a	-2.1230	2.98
91a	-9.4961	103a	-1.7469	1.31
93a	-8.8657	102a	-2.1230	1.08
93a	-8.8657	104a	-1.6612	1.56
94a	-8.6588	103a	-1.7469	31.4
94a	-8.6588	104a	-1.6612	36.62
95a	-7.9236	105a	-0.8861	2.34
96a	-7.5462	106a	-0.6452	2.52
96a	-7.5462	107a	-0.4421	1.67

49 singlet∆E (eV): 6.31Osc. strength : 1.75E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-9.4228	101a	-2.3961	3.39
93a	-8.8657	102a	-2.1230	4.11
93a	-8.8657	103a	-1.7469	7.1
93a	-8.8657	104a	-1.6612	3.39
94a	-8.6588	102a	-2.1230	1.25
94a	-8.6588	103a	-1.7469	27.17
94a	-8.6588	104a	-1.6612	35.64
95a	-7.9236	105a	-0.8861	1.23
96a	-7.5462	106a	-0.6452	5.31

50 singlet∆E (eV): 6.38Osc. strength : 3.13E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5462	107a	-0.4421	17.81
96a	-7.5462	109a	0.0758	1.21
97a	-7.3201	108a	-0.1633	18.09
97a	-7.3201	110a	0.0952	6.15
98a	-7.2581	108a	-0.1633	1.39
98a	-7.2581	110a	0.0952	1.04
100a	-7.1311	107a	-0.4421	6.45
100a	-7.1311	108a	-0.1633	18.18
100a	-7.1311	109a	0.0758	7.86
100a	-7.1311	110a	0.0952	7.24

51 singlet∆E (eV): 6.42Osc. strength : 7.87E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.4961	101a	-2.3961	2.1
92a	-9.4228	102a	-2.1230	2.36
92a	-9.4228	104a	-1.6612	1.07
93a	-8.8657	102a	-2.1230	1.56
93a	-8.8657	103a	-1.7469	61.99
93a	-8.8657	104a	-1.6612	2.04
94a	-8.6588	104a	-1.6612	8.08
99a	-7.2314	107a	-0.4421	5.1
99a	-7.2314	108a	-0.1633	3.37

52 singlet∆E (eV): 6.43Osc. strength : 1.39E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8657	103a	-1.7469	8.46
98a	-7.2581	107a	-0.4421	6.29
98a	-7.2581	108a	-0.1633	1.98
99a	-7.2314	107a	-0.4421	32.76
99a	-7.2314	108a	-0.1633	35.55
99a	-7.2314	110a	0.0952	3.34
99a	-7.2314	113a	0.5328	1.74
99a	-7.2314	114a	0.5773	1.84

53 singlet∆E (eV): 6.46Osc. strength : 5.11E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8657	104a	-1.6612	1.42
96a	-7.5462	107a	-0.4421	8.09
96a	-7.5462	108a	-0.1633	3.15
96a	-7.5462	110a	0.0952	1.12
97a	-7.3201	107a	-0.4421	17
97a	-7.3201	108a	-0.1633	5.42
97a	-7.3201	109a	0.0758	6.42
97a	-7.3201	110a	0.0952	2.06
97a	-7.3201	112a	0.4562	3.67
100a	-7.1311	108a	-0.1633	16.57

54 singlet∆E (eV): 6.49Osc. strength : 4.36E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.4961	103a	-1.7469	3.7
92a	-9.4228	101a	-2.3961	1.15
92a	-9.4228	102a	-2.1230	14.7
92a	-9.4228	103a	-1.7469	7.57
92a	-9.4228	104a	-1.6612	22.21
93a	-8.8657	104a	-1.6612	17.49
98a	-7.2581	107a	-0.4421	6.82
98a	-7.2581	108a	-0.1633	5.63
98a	-7.2581	109a	0.0758	1.86
98a	-7.2581	110a	0.0952	2.77

55 singlet∆E (eV): 6.50Osc. strength : 4.18E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.4961	103a	-1.7469	2.88
92a	-9.4228	102a	-2.1230	7.17
92a	-9.4228	103a	-1.7469	4.14
92a	-9.4228	104a	-1.6612	14.14
93a	-8.8657	103a	-1.7469	5.87
98a	-7.2581	107a	-0.4421	18.62
98a	-7.2581	108a	-0.1633	19.04
98a	-7.2581	109a	0.0758	3.52
98a	-7.2581	110a	0.0952	6.67
98a	-7.2581	112a	0.4562	3.04

56 singlet∆E (eV): 6.52Osc. strength : 2.15E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.5922	101a	-2.3961	1.18
91a	-9.4961	102a	-2.1230	1.84
91a	-9.4961	103a	-1.7469	6.51
92a	-9.4228	102a	-2.1230	3.38
92a	-9.4228	104a	-1.6612	8.04
93a	-8.8657	102a	-2.1230	2.64
93a	-8.8657	104a	-1.6612	53.16
94a	-8.6588	101a	-2.3961	1.05
97a	-7.3201	108a	-0.1633	1.08
98a	-7.2581	107a	-0.4421	2.25

57 singlet∆E (eV): 6.53Osc. strength : 1.14E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.4961	102a	-2.1230	31.59
91a	-9.4961	103a	-1.7469	37.37
91a	-9.4961	104a	-1.6612	8.67
92a	-9.4228	103a	-1.7469	12.67
93a	-8.8657	104a	-1.6612	2.48
100a	-7.1311	109a	0.0758	2.12

58 singlet∆E (eV): 6.54Osc. strength : 2.33E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8657	104a	-1.6612	4.02
96a	-7.5462	107a	-0.4421	6.85
96a	-7.5462	110a	0.0952	1.69
96a	-7.5462	111a	0.3793	1.36
97a	-7.3201	108a	-0.1633	11.94
97a	-7.3201	109a	0.0758	1.18
97a	-7.3201	110a	0.0952	1.22
97a	-7.3201	111a	0.3793	1.89
100a	-7.1311	107a	-0.4421	1.58
100a	-7.1311	109a	0.0758	52.16

59 singlet∆E (eV): 6.57Osc. strength : 3.21E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.9236	105a	-0.8861	1.52
96a	-7.5462	106a	-0.6452	1.04
96a	-7.5462	107a	-0.4421	17.48
96a	-7.5462	108a	-0.1633	3.7
97a	-7.3201	108a	-0.1633	34.21
97a	-7.3201	109a	0.0758	3.98
98a	-7.2581	108a	-0.1633	5.36
98a	-7.2581	109a	0.0758	1.54
98a	-7.2581	110a	0.0952	1.25
100a	-7.1311	109a	0.0758	4.68

60 singlet∆E (eV): 6.63Osc. strength : 3.09E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5462	107a	-0.4421	1.29
97a	-7.3201	108a	-0.1633	2.79
97a	-7.3201	109a	0.0758	1.28
97a	-7.3201	110a	0.0952	1.32
98a	-7.2581	108a	-0.1633	25.97
98a	-7.2581	109a	0.0758	25.19
98a	-7.2581	110a	0.0952	15.91
98a	-7.2581	111a	0.3793	2.31
98a	-7.2581	113a	0.5328	2.96
98a	-7.2581	115a	0.7148	1.83

61 singlet∆E (eV): 6.64Osc. strength : 6.61E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8657	104a	-1.6612	2.49
97a	-7.3201	108a	-0.1633	1.41
97a	-7.3201	109a	0.0758	4.87
97a	-7.3201	110a	0.0952	2.34
98a	-7.2581	111a	0.3793	1.93
99a	-7.2314	108a	-0.1633	5.47
99a	-7.2314	109a	0.0758	32.93
99a	-7.2314	111a	0.3793	15.37
99a	-7.2314	113a	0.5328	2.53
99a	-7.2314	116a	0.7302	14.8

62 singlet∆E (eV): 6.66Osc. strength : 1.28E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.9236	107a	-0.4421	2.73
96a	-7.5462	107a	-0.4421	1.05
96a	-7.5462	108a	-0.1633	1.47
96a	-7.5462	109a	0.0758	2.1
97a	-7.3201	109a	0.0758	13.56
97a	-7.3201	110a	0.0952	20.37
99a	-7.2314	109a	0.0758	4.92
99a	-7.2314	111a	0.3793	2.4
99a	-7.2314	116a	0.7302	3.78
100a	-7.1311	108a	-0.1633	1.95

63 singlet∆E (eV): 6.70Osc. strength : 1.44E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.9236	105a	-0.8861	1.86
95a	-7.9236	106a	-0.6452	4.82
95a	-7.9236	107a	-0.4421	56.54
95a	-7.9236	108a	-0.1633	1.23
95a	-7.9236	109a	0.0758	2.57
95a	-7.9236	110a	0.0952	7.87
96a	-7.5462	108a	-0.1633	7.9
96a	-7.5462	109a	0.0758	1.69
100a	-7.1311	111a	0.3793	2.59
100a	-7.1311	116a	0.7302	1.2

64 singlet∆E (eV): 6.71Osc. strength : 5.15E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.9236	107a	-0.4421	5.18
96a	-7.5462	108a	-0.1633	8.98
96a	-7.5462	110a	0.0952	1.59
97a	-7.3201	109a	0.0758	1.41
97a	-7.3201	110a	0.0952	1.79
98a	-7.2581	108a	-0.1633	2.27
98a	-7.2581	109a	0.0758	1.12
98a	-7.2581	110a	0.0952	5.78
98a	-7.2581	111a	0.3793	2.88
98a	-7.2581	112a	0.4562	3.77

Warning: Σc²_i < 50 %

65 singlet∆E (eV): 6.72Osc. strength : 2.92E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5462	107a	-0.4421	2
96a	-7.5462	109a	0.0758	3.25
96a	-7.5462	110a	0.0952	2.92
96a	-7.5462	112a	0.4562	1.15
96a	-7.5462	113a	0.5328	1
97a	-7.3201	107a	-0.4421	1.21
97a	-7.3201	108a	-0.1633	7.55
97a	-7.3201	109a	0.0758	17.87
97a	-7.3201	110a	0.0952	17.31
97a	-7.3201	111a	0.3793	2.79

66 singlet∆E (eV): 6.73Osc. strength : 2.13E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.9236	105a	-0.8861	1.03
95a	-7.9236	106a	-0.6452	1.64
95a	-7.9236	107a	-0.4421	4.7
96a	-7.5462	108a	-0.1633	35.47
97a	-7.3201	109a	0.0758	2.94
98a	-7.2581	115a	0.7148	15.32
99a	-7.2314	116a	0.7302	5.89
100a	-7.1311	109a	0.0758	1.02
100a	-7.1311	110a	0.0952	13.03
100a	-7.1311	114a	0.5773	3.86

67 singlet∆E (eV): 6.74Osc. strength : 5.05E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5462	108a	-0.1633	2.63
98a	-7.2581	109a	0.0758	1.25
98a	-7.2581	116a	0.7302	4.33
99a	-7.2314	108a	-0.1633	5.63
99a	-7.2314	109a	0.0758	10.23
99a	-7.2314	110a	0.0952	11.4
99a	-7.2314	114a	0.5773	2.36
99a	-7.2314	115a	0.7148	2.12
99a	-7.2314	116a	0.7302	47.03
99a	-7.2314	119a	0.9915	1.4

68 singlet∆E (eV): 6.76Osc. strength : 8.34E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.9236	107a	-0.4421	2.26
96a	-7.5462	108a	-0.1633	2.24
96a	-7.5462	109a	0.0758	10.8
96a	-7.5462	110a	0.0952	5.85
96a	-7.5462	115a	0.7148	1.65
97a	-7.3201	109a	0.0758	5.59
97a	-7.3201	110a	0.0952	1.32
97a	-7.3201	112a	0.4562	4.83
97a	-7.3201	113a	0.5328	6.03
97a	-7.3201	115a	0.7148	4.71

Warning: Σc²_i < 50 %

69 singlet∆E (eV): 6.79Osc. strength : 9.12E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5462	116a	0.7302	2.18
97a	-7.3201	109a	0.0758	3.38
98a	-7.2581	109a	0.0758	1.35
98a	-7.2581	110a	0.0952	1.62
99a	-7.2314	108a	-0.1633	3.24
99a	-7.2314	109a	0.0758	6.16
99a	-7.2314	110a	0.0952	40.64
99a	-7.2314	111a	0.3793	2.4
99a	-7.2314	113a	0.5328	4.61
99a	-7.2314	116a	0.7302	4.03

70 singlet∆E (eV): 6.80Osc. strength : 3.77E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.9236	106a	-0.6452	1.74
96a	-7.5462	108a	-0.1633	2.29
96a	-7.5462	110a	0.0952	1.61
96a	-7.5462	115a	0.7148	1.15
96a	-7.5462	116a	0.7302	5.6
97a	-7.3201	109a	0.0758	2.15
97a	-7.3201	110a	0.0952	2.96
97a	-7.3201	112a	0.4562	1.75
97a	-7.3201	115a	0.7148	1.7
97a	-7.3201	116a	0.7302	2.24

Warning: Σc²_i < 50 %

71 singlet∆E (eV): 6.81Osc. strength : 3.31E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.9236	106a	-0.6452	4.05
96a	-7.5462	108a	-0.1633	1.95
97a	-7.3201	109a	0.0758	4.07
97a	-7.3201	110a	0.0952	6.21
97a	-7.3201	113a	0.5328	1.14
97a	-7.3201	115a	0.7148	3.19
98a	-7.2581	108a	-0.1633	2.54
98a	-7.2581	109a	0.0758	17.96
98a	-7.2581	110a	0.0952	19.99
98a	-7.2581	111a	0.3793	2.43

72 singlet∆E (eV): 6.83Osc. strength : 2.62E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-10.0603	101a	-2.3961	7.45
95a	-7.9236	105a	-0.8861	3.55
95a	-7.9236	106a	-0.6452	26.63
95a	-7.9236	108a	-0.1633	6.39
95a	-7.9236	109a	0.0758	2.02
95a	-7.9236	118a	0.8624	1.09
96a	-7.5462	105a	-0.8861	5.89
96a	-7.5462	106a	-0.6452	3.09
96a	-7.5462	107a	-0.4421	1.66
96a	-7.5462	108a	-0.1633	3.49

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

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-10.0603	101a	-2.3961	1.07
95a	-7.9236	106a	-0.6452	3.36
95a	-7.9236	107a	-0.4421	1.08
96a	-7.5462	108a	-0.1633	1.93
96a	-7.5462	109a	0.0758	7.81
96a	-7.5462	115a	0.7148	1.9
96a	-7.5462	116a	0.7302	1.33
97a	-7.3201	110a	0.0952	8.49
97a	-7.3201	111a	0.3793	1.26
97a	-7.3201	115a	0.7148	10.69

Warning: Σc²_i < 50 %

74 singlet∆E (eV): 6.90Osc. strength : 3.64E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-10.0603	101a	-2.3961	82.98
95a	-7.9236	106a	-0.6452	3.8
95a	-7.9236	108a	-0.1633	2.14

75 singlet∆E (eV): 6.90Osc. strength : 3.25E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-10.0603	101a	-2.3961	3.15
96a	-7.5462	110a	0.0952	22.17
97a	-7.3201	109a	0.0758	8.95
97a	-7.3201	111a	0.3793	1.48
97a	-7.3201	112a	0.4562	1.56
97a	-7.3201	115a	0.7148	4.25
100a	-7.1311	111a	0.3793	13.44
100a	-7.1311	112a	0.4562	7.29
100a	-7.1311	113a	0.5328	13.41
100a	-7.1311	114a	0.5773	1.05

76 singlet∆E (eV): 6.96Osc. strength : 1.25E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5462	108a	-0.1633	7.42
96a	-7.5462	110a	0.0952	1.36
97a	-7.3201	108a	-0.1633	1.71
97a	-7.3201	109a	0.0758	1.09
97a	-7.3201	115a	0.7148	4.51
97a	-7.3201	118a	0.8624	1.54
100a	-7.1311	107a	-0.4421	1.01
100a	-7.1311	112a	0.4562	36.16
100a	-7.1311	113a	0.5328	2.76
100a	-7.1311	114a	0.5773	21.21

77 singlet∆E (eV): 6.98Osc. strength : 7.67E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.4961	103a	-1.7469	10.34
91a	-9.4961	104a	-1.6612	1.43
92a	-9.4228	103a	-1.7469	54.15
92a	-9.4228	104a	-1.6612	31.68

78 singlet∆E (eV): 6.99Osc. strength : 4.43E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5462	109a	0.0758	19.1
96a	-7.5462	110a	0.0952	16.26
96a	-7.5462	111a	0.3793	2.62
97a	-7.3201	109a	0.0758	1.13
97a	-7.3201	111a	0.3793	6.6
97a	-7.3201	112a	0.4562	5.48
97a	-7.3201	113a	0.5328	5.03
97a	-7.3201	114a	0.5773	1.38
98a	-7.2581	111a	0.3793	1.64
100a	-7.1311	110a	0.0952	2.41

79 singlet∆E (eV): 7.01Osc. strength : 1.00E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.6588	105a	-0.8861	15.64
95a	-7.9236	105a	-0.8861	3.39
96a	-7.5462	106a	-0.6452	1.31
97a	-7.3201	110a	0.0952	1.78
98a	-7.2581	108a	-0.1633	1.9
98a	-7.2581	109a	0.0758	8.84
98a	-7.2581	110a	0.0952	3.8
98a	-7.2581	111a	0.3793	5.63
98a	-7.2581	112a	0.4562	24.84
98a	-7.2581	113a	0.5328	1.96

80 singlet∆E (eV): 7.02Osc. strength : 7.38E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8657	105a	-0.8861	1.28
94a	-8.6588	105a	-0.8861	54.79
95a	-7.9236	105a	-0.8861	4.82
96a	-7.5462	106a	-0.6452	1.77
98a	-7.2581	109a	0.0758	2.18
98a	-7.2581	110a	0.0952	1.87
98a	-7.2581	111a	0.3793	2.01
98a	-7.2581	112a	0.4562	10.81
98a	-7.2581	114a	0.5773	1.3
99a	-7.2314	112a	0.4562	1.23

81 singlet∆E (eV): 7.03Osc. strength : 7.87E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.3201	109a	0.0758	1.11
97a	-7.3201	111a	0.3793	2.96
97a	-7.3201	112a	0.4562	2
97a	-7.3201	115a	0.7148	1.1
98a	-7.2581	109a	0.0758	1.92
98a	-7.2581	111a	0.3793	1.42
98a	-7.2581	114a	0.5773	1.43
99a	-7.2314	109a	0.0758	16.28
99a	-7.2314	110a	0.0952	2.53
99a	-7.2314	111a	0.3793	35.58

82 singlet∆E (eV): 7.05Osc. strength : 4.38E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.6588	105a	-0.8861	4.31
96a	-7.5462	109a	0.0758	2.38
96a	-7.5462	110a	0.0952	7.48
96a	-7.5462	111a	0.3793	1.22
96a	-7.5462	112a	0.4562	1.02
97a	-7.3201	109a	0.0758	2.02
97a	-7.3201	110a	0.0952	1.54
97a	-7.3201	111a	0.3793	6.58
97a	-7.3201	112a	0.4562	3.77
97a	-7.3201	114a	0.5773	2.72

Warning: Σc²_i < 50 %

83 singlet∆E (eV): 7.08Osc. strength : 1.51E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.4961	103a	-1.7469	8.85
91a	-9.4961	104a	-1.6612	73.93
92a	-9.4228	103a	-1.7469	2.2
92a	-9.4228	104a	-1.6612	3.54
97a	-7.3201	111a	0.3793	1.4

84 singlet∆E (eV): 7.08Osc. strength : 3.46E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.4961	104a	-1.6612	6.99
94a	-8.6588	105a	-0.8861	1.95
95a	-7.9236	108a	-0.1633	2.05
96a	-7.5462	108a	-0.1633	1.13
96a	-7.5462	110a	0.0952	2.5
96a	-7.5462	111a	0.3793	4.68
97a	-7.3201	110a	0.0952	1.6
97a	-7.3201	111a	0.3793	20.94
97a	-7.3201	112a	0.4562	5.2
97a	-7.3201	114a	0.5773	3.7

85 singlet∆E (eV): 7.09Osc. strength : 3.88E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5462	109a	0.0758	2.22
97a	-7.3201	111a	0.3793	2.92
97a	-7.3201	112a	0.4562	2.64
98a	-7.2581	111a	0.3793	1.06
98a	-7.2581	112a	0.4562	2.24
98a	-7.2581	114a	0.5773	1.03
99a	-7.2314	108a	-0.1633	2.8
99a	-7.2314	111a	0.3793	8.84
99a	-7.2314	112a	0.4562	23.26
99a	-7.2314	114a	0.5773	31.26

86 singlet∆E (eV): 7.09Osc. strength : 7.64E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-10.0603	102a	-2.1230	2.34
93a	-8.8657	105a	-0.8861	1.69
94a	-8.6588	105a	-0.8861	4.85
95a	-7.9236	105a	-0.8861	4.31
95a	-7.9236	108a	-0.1633	2.32
96a	-7.5462	106a	-0.6452	1.31
96a	-7.5462	108a	-0.1633	1.53
96a	-7.5462	109a	0.0758	17.02
96a	-7.5462	110a	0.0952	2.05
97a	-7.3201	109a	0.0758	3.05

Warning: Σc²_i < 50 %

87 singlet∆E (eV): 7.11Osc. strength : 2.31E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-10.0603	102a	-2.1230	7.87
93a	-8.8657	105a	-0.8861	5.42
94a	-8.6588	105a	-0.8861	5.73
95a	-7.9236	105a	-0.8861	7.46
95a	-7.9236	106a	-0.6452	1.25
95a	-7.9236	108a	-0.1633	3.75
96a	-7.5462	106a	-0.6452	2.95
96a	-7.5462	109a	0.0758	2.48
96a	-7.5462	110a	0.0952	2.89
97a	-7.3201	106a	-0.6452	1.05

Warning: Σc²_i < 50 %

88 singlet∆E (eV): 7.12Osc. strength : 4.31E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-10.0603	102a	-2.1230	8.52
93a	-8.8657	105a	-0.8861	4.05
95a	-7.9236	105a	-0.8861	1.93
95a	-7.9236	108a	-0.1633	10.27
95a	-7.9236	110a	0.0952	1.53
96a	-7.5462	108a	-0.1633	1.73
96a	-7.5462	109a	0.0758	8.57
96a	-7.5462	110a	0.0952	4.31
97a	-7.3201	112a	0.4562	20.62
97a	-7.3201	113a	0.5328	1.23

89 singlet∆E (eV): 7.14Osc. strength : 1.20E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.9236	108a	-0.1633	1.66
97a	-7.3201	111a	0.3793	12.38
97a	-7.3201	112a	0.4562	1.54
97a	-7.3201	114a	0.5773	2.92
98a	-7.2581	108a	-0.1633	1.37
98a	-7.2581	109a	0.0758	3.85
98a	-7.2581	111a	0.3793	26.76
98a	-7.2581	112a	0.4562	2.49
98a	-7.2581	113a	0.5328	1.58
98a	-7.2581	114a	0.5773	16.85

90 singlet∆E (eV): 7.15Osc. strength : 3.15E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-10.0603	102a	-2.1230	15.39
98a	-7.2581	111a	0.3793	1.34
98a	-7.2581	113a	0.5328	4.22
99a	-7.2314	109a	0.0758	3.92
99a	-7.2314	110a	0.0952	5.76
99a	-7.2314	113a	0.5328	39.88
99a	-7.2314	115a	0.7148	1.58
99a	-7.2314	116a	0.7302	1.12
99a	-7.2314	117a	0.8258	7.67
99a	-7.2314	119a	0.9915	3.85

91 singlet∆E (eV): 7.15Osc. strength : 2.48E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-10.0603	102a	-2.1230	57.06
93a	-8.8657	105a	-0.8861	6.89
95a	-7.9236	105a	-0.8861	2.13
95a	-7.9236	108a	-0.1633	5.76
96a	-7.5462	106a	-0.6452	1.04
98a	-7.2581	111a	0.3793	1.12
99a	-7.2314	109a	0.0758	1.01
99a	-7.2314	110a	0.0952	1.03
99a	-7.2314	113a	0.5328	8.53
99a	-7.2314	117a	0.8258	1.51

92 singlet∆E (eV): 7.18Osc. strength : 1.86E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-10.0603	102a	-2.1230	1.05
93a	-8.8657	105a	-0.8861	11.13
94a	-8.6588	105a	-0.8861	2.43
94a	-8.6588	106a	-0.6452	1.54
95a	-7.9236	105a	-0.8861	1.86
95a	-7.9236	106a	-0.6452	4.12
95a	-7.9236	107a	-0.4421	7.58
95a	-7.9236	108a	-0.1633	35.35
95a	-7.9236	110a	0.0952	8.82
95a	-7.9236	112a	0.4562	2.29

93 singlet∆E (eV): 7.20Osc. strength : 1.41E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8657	105a	-0.8861	46.88
94a	-8.6588	105a	-0.8861	1.04
94a	-8.6588	106a	-0.6452	9.03
95a	-7.9236	105a	-0.8861	4.1
95a	-7.9236	107a	-0.4421	1.02
96a	-7.5462	106a	-0.6452	1.77
96a	-7.5462	110a	0.0952	1.03
96a	-7.5462	111a	0.3793	1.43
96a	-7.5462	112a	0.4562	1.27
96a	-7.5462	113a	0.5328	1.93

94 singlet∆E (eV): 7.20Osc. strength : 1.22E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8657	105a	-0.8861	1.46
94a	-8.6588	106a	-0.6452	2.05
94a	-8.6588	107a	-0.4421	1.2
96a	-7.5462	110a	0.0952	3.29
96a	-7.5462	111a	0.3793	4.14
96a	-7.5462	112a	0.4562	3.41
96a	-7.5462	113a	0.5328	8.62
97a	-7.3201	109a	0.0758	1.27
97a	-7.3201	114a	0.5773	12.51
97a	-7.3201	118a	0.8624	5.84

Warning: Σc²_i < 50 %

95 singlet∆E (eV): 7.23Osc. strength : 1.34E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-10.0603	102a	-2.1230	1.09
93a	-8.8657	105a	-0.8861	3.31
94a	-8.6588	106a	-0.6452	5.87
95a	-7.9236	105a	-0.8861	3.54
95a	-7.9236	106a	-0.6452	1.15
95a	-7.9236	109a	0.0758	4.59
95a	-7.9236	110a	0.0952	1.52
96a	-7.5462	106a	-0.6452	1.43
96a	-7.5462	109a	0.0758	4.77
96a	-7.5462	111a	0.3793	2.12

Warning: Σc²_i < 50 %

96 singlet∆E (eV): 7.24Osc. strength : 1.91E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.6588	106a	-0.6452	1.37
96a	-7.5462	111a	0.3793	3.22
97a	-7.3201	112a	0.4562	2.76
97a	-7.3201	113a	0.5328	1.45
97a	-7.3201	117a	0.8258	3.98
97a	-7.3201	118a	0.8624	1.45
98a	-7.2581	110a	0.0952	6.77
98a	-7.2581	111a	0.3793	13.02
98a	-7.2581	112a	0.4562	10.64
98a	-7.2581	113a	0.5328	3.78

Warning: Σc²_i < 50 %

97 singlet∆E (eV): 7.24Osc. strength : 3.21E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8657	106a	-0.6452	1.2
94a	-8.6588	106a	-0.6452	1.55
95a	-7.9236	107a	-0.4421	5.55
95a	-7.9236	108a	-0.1633	9.18
95a	-7.9236	109a	0.0758	27.44
95a	-7.9236	110a	0.0952	29.57
95a	-7.9236	111a	0.3793	1.15
95a	-7.9236	113a	0.5328	3.87
96a	-7.5462	111a	0.3793	2.97
97a	-7.3201	113a	0.5328	1.5

98 singlet∆E (eV): 7.26Osc. strength : 8.03E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8657	105a	-0.8861	9.23
93a	-8.8657	106a	-0.6452	4.93
94a	-8.6588	106a	-0.6452	66.53
95a	-7.9236	105a	-0.8861	1.6
95a	-7.9236	109a	0.0758	3.5

99 singlet∆E (eV): 7.27Osc. strength : 1.91E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5462	109a	0.0758	1.02
96a	-7.5462	111a	0.3793	1.6
96a	-7.5462	113a	0.5328	1.56
97a	-7.3201	111a	0.3793	1.13
97a	-7.3201	114a	0.5773	1.7
98a	-7.2581	112a	0.4562	4.68
98a	-7.2581	114a	0.5773	2.39
98a	-7.2581	117a	0.8258	1.31
99a	-7.2314	110a	0.0952	2.46
99a	-7.2314	111a	0.3793	7.32

Warning: Σc²_i < 50 %

100 singlet∆E (eV): 7.28Osc. strength : 2.59E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.9236	109a	0.0758	2.14
96a	-7.5462	109a	0.0758	2.36
96a	-7.5462	110a	0.0952	1.85
96a	-7.5462	111a	0.3793	32.45
96a	-7.5462	112a	0.4562	1.02
96a	-7.5462	113a	0.5328	2.35
96a	-7.5462	114a	0.5773	3.12
96a	-7.5462	115a	0.7148	1.69
97a	-7.3201	111a	0.3793	9.78
97a	-7.3201	113a	0.5328	1.62

101 singlet∆E (eV): 7.28Osc. strength : 7.20E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5462	111a	0.3793	5.1
96a	-7.5462	112a	0.4562	5.5
96a	-7.5462	118a	0.8624	1.12
97a	-7.3201	111a	0.3793	1.6
97a	-7.3201	114a	0.5773	27.01
97a	-7.3201	117a	0.8258	5.48
98a	-7.2581	110a	0.0952	1.8
98a	-7.2581	111a	0.3793	3.63
98a	-7.2581	112a	0.4562	1.11
98a	-7.2581	113a	0.5328	3.53

102 singlet∆E (eV): 7.32Osc. strength : 1.27E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5462	112a	0.4562	2.94
96a	-7.5462	114a	0.5773	1.15
97a	-7.3201	113a	0.5328	2.97
97a	-7.3201	114a	0.5773	1.49
98a	-7.2581	109a	0.0758	2.15
98a	-7.2581	111a	0.3793	1.04
98a	-7.2581	112a	0.4562	1.19
98a	-7.2581	114a	0.5773	9.02
98a	-7.2581	117a	0.8258	36.85
98a	-7.2581	118a	0.8624	17.46

103 singlet∆E (eV): 7.33Osc. strength : 1.80E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.1237	101a	-2.3961	1.16
87a	-10.7278	101a	-2.3961	12.39
88a	-10.5922	101a	-2.3961	1.14
89a	-10.5397	101a	-2.3961	60.11
96a	-7.5462	112a	0.4562	3.82
97a	-7.3201	113a	0.5328	1.16
97a	-7.3201	117a	0.8258	2.07
98a	-7.2581	117a	0.8258	1.07
100a	-7.1311	118a	0.8624	3.34

104 singlet∆E (eV): 7.34Osc. strength : 8.37E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-10.7278	101a	-2.3961	3.67
89a	-10.5397	101a	-2.3961	13.62
96a	-7.5462	110a	0.0952	1.9
96a	-7.5462	111a	0.3793	3.48
96a	-7.5462	112a	0.4562	10.85
96a	-7.5462	113a	0.5328	1.17
96a	-7.5462	114a	0.5773	2.56
97a	-7.3201	113a	0.5328	3.64
97a	-7.3201	117a	0.8258	4.05
98a	-7.2581	113a	0.5328	3.5

Warning: Σc²_i < 50 %

105 singlet∆E (eV): 7.37Osc. strength : 6.96E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5462	112a	0.4562	2.01
96a	-7.5462	113a	0.5328	1.05
96a	-7.5462	114a	0.5773	1.62
97a	-7.3201	113a	0.5328	18.41
97a	-7.3201	117a	0.8258	3.18
98a	-7.2581	111a	0.3793	1.73
98a	-7.2581	113a	0.5328	27.42
98a	-7.2581	114a	0.5773	5.5
98a	-7.2581	115a	0.7148	1.11
98a	-7.2581	117a	0.8258	4.44

106 singlet∆E (eV): 7.38Osc. strength : 1.79E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8657	106a	-0.6452	19.48
93a	-8.8657	108a	-0.1633	1.73
94a	-8.6588	107a	-0.4421	51.95
98a	-7.2581	113a	0.5328	4.58
98a	-7.2581	114a	0.5773	1.46
100a	-7.1311	113a	0.5328	1.02

107 singlet∆E (eV): 7.39Osc. strength : 2.20E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.6588	107a	-0.4421	11.62
96a	-7.5462	111a	0.3793	1.08
96a	-7.5462	112a	0.4562	9.05
96a	-7.5462	113a	0.5328	4.41
96a	-7.5462	114a	0.5773	1.9
97a	-7.3201	113a	0.5328	1.18
97a	-7.3201	114a	0.5773	2.81
98a	-7.2581	113a	0.5328	13.87
98a	-7.2581	114a	0.5773	3.31
98a	-7.2581	119a	0.9915	1.11

108 singlet∆E (eV): 7.40Osc. strength : 5.33E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8657	106a	-0.6452	8.34
94a	-8.6588	107a	-0.4421	2.28
95a	-7.9236	109a	0.0758	2.15
95a	-7.9236	110a	0.0952	2.69
96a	-7.5462	112a	0.4562	13.59
96a	-7.5462	114a	0.5773	1.51
97a	-7.3201	114a	0.5773	5.36
97a	-7.3201	118a	0.8624	1.3
98a	-7.2581	117a	0.8258	2.43
99a	-7.2314	110a	0.0952	1.32

Warning: Σc²_i < 50 %

109 singlet∆E (eV): 7.40Osc. strength : 4.65E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-10.7278	101a	-2.3961	1.72
88a	-10.5922	101a	-2.3961	1.48
89a	-10.5397	101a	-2.3961	1.39
93a	-8.8657	105a	-0.8861	1.17
93a	-8.8657	106a	-0.6452	24.82
94a	-8.6588	106a	-0.6452	4.61
94a	-8.6588	107a	-0.4421	8.29
95a	-7.9236	105a	-0.8861	1.07
95a	-7.9236	108a	-0.1633	1.83
95a	-7.9236	109a	0.0758	9.93

110 singlet∆E (eV): 7.41Osc. strength : 5.28E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8657	106a	-0.6452	1.88
94a	-8.6588	107a	-0.4421	2.97
95a	-7.9236	109a	0.0758	1.97
95a	-7.9236	110a	0.0952	2.11
96a	-7.5462	111a	0.3793	1.85
96a	-7.5462	112a	0.4562	3.7
96a	-7.5462	113a	0.5328	17.52
96a	-7.5462	114a	0.5773	5.8
96a	-7.5462	116a	0.7302	1.06
96a	-7.5462	117a	0.8258	1.02

Warning: Σc²_i < 50 %

111 singlet∆E (eV): 7.43Osc. strength : 6.11E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-10.7278	101a	-2.3961	3.55
90a	-10.0603	105a	-0.8861	1.15
93a	-8.8657	106a	-0.6452	24.11
94a	-8.6588	107a	-0.4421	3.87
95a	-7.9236	106a	-0.6452	1.45
95a	-7.9236	108a	-0.1633	3.85
95a	-7.9236	109a	0.0758	19.93
95a	-7.9236	110a	0.0952	19.53
95a	-7.9236	111a	0.3793	1.56
95a	-7.9236	113a	0.5328	2.31

112 singlet∆E (eV): 7.44Osc. strength : 1.72E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.1237	101a	-2.3961	3.81
87a	-10.7278	101a	-2.3961	19.21
88a	-10.5922	101a	-2.3961	31.68
88a	-10.5922	102a	-2.1230	2.85
89a	-10.5397	101a	-2.3961	9.14
93a	-8.8657	106a	-0.6452	1.36
96a	-7.5462	111a	0.3793	2.16
96a	-7.5462	114a	0.5773	1.95
97a	-7.3201	117a	0.8258	4.94
97a	-7.3201	118a	0.8624	5.05

113 singlet∆E (eV): 7.45Osc. strength : 2.27E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.5922	101a	-2.3961	14.43
89a	-10.5397	101a	-2.3961	1.2
93a	-8.8657	106a	-0.6452	2.13
94a	-8.6588	107a	-0.4421	2.18
96a	-7.5462	111a	0.3793	2.09
96a	-7.5462	112a	0.4562	2.41
96a	-7.5462	113a	0.5328	3.3
96a	-7.5462	114a	0.5773	6.58
96a	-7.5462	117a	0.8258	1.85
97a	-7.3201	114a	0.5773	4.16

Warning: Σc²_i < 50 %

114 singlet∆E (eV): 7.48Osc. strength : 1.36E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.9236	109a	0.0758	1.22
95a	-7.9236	110a	0.0952	1.05
96a	-7.5462	112a	0.4562	10.97
96a	-7.5462	113a	0.5328	3.03
96a	-7.5462	114a	0.5773	14.71
96a	-7.5462	118a	0.8624	4.82
96a	-7.5462	119a	0.9915	1.06
97a	-7.3201	113a	0.5328	5.6
97a	-7.3201	115a	0.7148	5.64
97a	-7.3201	117a	0.8258	1.82

Warning: Σc²_i < 50 %

115 singlet∆E (eV): 7.50Osc. strength : 3.62E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-10.7278	101a	-2.3961	34.02
88a	-10.5922	101a	-2.3961	14.62
89a	-10.5397	101a	-2.3961	3.32
89a	-10.5397	102a	-2.1230	17.9
93a	-8.8657	106a	-0.6452	1.87
93a	-8.8657	107a	-0.4421	2.05
97a	-7.3201	115a	0.7148	2.68
97a	-7.3201	116a	0.7302	1.02
97a	-7.3201	118a	0.8624	2.73
100a	-7.1311	115a	0.7148	5.69

116 singlet∆E (eV): 7.50Osc. strength : 1.86E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-10.7278	101a	-2.3961	2.6
88a	-10.5922	101a	-2.3961	6.65
89a	-10.5397	102a	-2.1230	3.56
93a	-8.8657	107a	-0.4421	1.38
96a	-7.5462	114a	0.5773	3.39
97a	-7.3201	115a	0.7148	17.84
97a	-7.3201	118a	0.8624	10.39
100a	-7.1311	115a	0.7148	24.78
100a	-7.1311	116a	0.7302	1.93
100a	-7.1311	118a	0.8624	8.66

117 singlet∆E (eV): 7.53Osc. strength : 1.50E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-10.5397	102a	-2.1230	3.75
93a	-8.8657	107a	-0.4421	62.44
94a	-8.6588	108a	-0.1633	12.57
94a	-8.6588	109a	0.0758	2.27
97a	-7.3201	117a	0.8258	2.61

118 singlet∆E (eV): 7.55Osc. strength : 6.65E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.5922	105a	-0.8861	1.06
89a	-10.5397	102a	-2.1230	1.68
90a	-10.0603	103a	-1.7469	17.95
90a	-10.0603	105a	-0.8861	53.82
91a	-9.4961	105a	-0.8861	5.83
92a	-9.4228	105a	-0.8861	2.59
95a	-7.9236	111a	0.3793	5.49

119 singlet∆E (eV): 7.55Osc. strength : 1.40E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.9236	111a	0.3793	2.03
96a	-7.5462	110a	0.0952	1.11
96a	-7.5462	111a	0.3793	2.88
96a	-7.5462	112a	0.4562	1.4
96a	-7.5462	113a	0.5328	4.98
96a	-7.5462	114a	0.5773	11.23
96a	-7.5462	115a	0.7148	1.16
96a	-7.5462	116a	0.7302	2.66
97a	-7.3201	114a	0.5773	1.33
97a	-7.3201	117a	0.8258	16.47

Warning: Σc²_i < 50 %

120 singlet∆E (eV): 7.56Osc. strength : 2.49E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-10.0603	103a	-1.7469	1.69
90a	-10.0603	105a	-0.8861	1.93
93a	-8.8657	107a	-0.4421	3.15
95a	-7.9236	111a	0.3793	19.66
95a	-7.9236	113a	0.5328	3
95a	-7.9236	114a	0.5773	2.52
95a	-7.9236	115a	0.7148	1.93
95a	-7.9236	119a	0.9915	1.36
96a	-7.5462	111a	0.3793	2.14
96a	-7.5462	113a	0.5328	6.71

Warning: Σc²_i < 50 %

121 singlet∆E (eV): 7.57Osc. strength : 1.57E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-10.7278	102a	-2.1230	4.98
88a	-10.5922	101a	-2.3961	1.02
88a	-10.5922	102a	-2.1230	2.05
89a	-10.5397	102a	-2.1230	4.65
90a	-10.0603	103a	-1.7469	1.28
95a	-7.9236	111a	0.3793	22.37
95a	-7.9236	113a	0.5328	2.19
95a	-7.9236	114a	0.5773	2.73
95a	-7.9236	115a	0.7148	1.93
95a	-7.9236	119a	0.9915	1.24

Warning: Σc²_i < 50 %

122 singlet∆E (eV): 7.58Osc. strength : 5.62E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-10.7278	102a	-2.1230	3.64
88a	-10.5922	102a	-2.1230	1.77
89a	-10.5397	102a	-2.1230	5.62
95a	-7.9236	111a	0.3793	1.36
97a	-7.3201	115a	0.7148	1.68
97a	-7.3201	116a	0.7302	1.22
97a	-7.3201	117a	0.8258	1.53
97a	-7.3201	118a	0.8624	1.42
97a	-7.3201	119a	0.9915	1.28
98a	-7.2581	115a	0.7148	3.61

Warning: Σc²_i < 50 %

123 singlet∆E (eV): 7.59Osc. strength : 5.60E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.1237	102a	-2.1230	1.23
87a	-10.7278	101a	-2.3961	4.62
87a	-10.7278	102a	-2.1230	13.26
88a	-10.5922	101a	-2.3961	2.76
88a	-10.5922	102a	-2.1230	4
89a	-10.5397	102a	-2.1230	29.83
90a	-10.0603	105a	-0.8861	5.51
95a	-7.9236	111a	0.3793	7.74
95a	-7.9236	113a	0.5328	1.25
96a	-7.5462	113a	0.5328	2.56

124 singlet∆E (eV): 7.59Osc. strength : 1.10E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.9236	111a	0.3793	1.38
96a	-7.5462	114a	0.5773	5.29
97a	-7.3201	113a	0.5328	1.38
97a	-7.3201	115a	0.7148	2.64
97a	-7.3201	116a	0.7302	15.9
97a	-7.3201	119a	0.9915	5.38
98a	-7.2581	114a	0.5773	1.92
98a	-7.2581	116a	0.7302	9.4
98a	-7.2581	117a	0.8258	6.49
98a	-7.2581	118a	0.8624	15.28

125 singlet∆E (eV): 7.60Osc. strength : 3.08E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5462	112a	0.4562	1.11
97a	-7.3201	116a	0.7302	14.36
97a	-7.3201	117a	0.8258	6.46
97a	-7.3201	118a	0.8624	12.57
98a	-7.2581	113a	0.5328	4.01
98a	-7.2581	114a	0.5773	2.91
98a	-7.2581	115a	0.7148	4.41
98a	-7.2581	116a	0.7302	11.91
98a	-7.2581	117a	0.8258	6.54
98a	-7.2581	118a	0.8624	14.52

126 singlet∆E (eV): 7.61Osc. strength : 8.40E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-7.2581	115a	0.7148	2.01
98a	-7.2581	118a	0.8624	11.18
99a	-7.2314	114a	0.5773	5.14
99a	-7.2314	115a	0.7148	19
99a	-7.2314	116a	0.7302	4.13
99a	-7.2314	117a	0.8258	3.48
99a	-7.2314	118a	0.8624	43.77
99a	-7.2314	121a	1.2834	3.62

127 singlet∆E (eV): 7.61Osc. strength : 3.86E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.5922	102a	-2.1230	1.23
97a	-7.3201	116a	0.7302	18.17
97a	-7.3201	118a	0.8624	2.95
97a	-7.3201	119a	0.9915	2.46
98a	-7.2581	113a	0.5328	1.58
98a	-7.2581	115a	0.7148	3.77
98a	-7.2581	116a	0.7302	34.38
98a	-7.2581	119a	0.9915	7.13
98a	-7.2581	123a	1.4643	1.91
99a	-7.2314	115a	0.7148	1.02

128 singlet∆E (eV): 7.64Osc. strength : 3.26E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-10.7278	102a	-2.1230	8.14
88a	-10.5922	102a	-2.1230	17.42
88a	-10.5922	103a	-1.7469	1.25
89a	-10.5397	102a	-2.1230	1.46
90a	-10.0603	103a	-1.7469	29.32
90a	-10.0603	105a	-0.8861	9.83
90a	-10.0603	106a	-0.6452	3.29
91a	-9.4961	105a	-0.8861	1.1
97a	-7.3201	116a	0.7302	4.03
98a	-7.2581	116a	0.7302	1.67

129 singlet∆E (eV): 7.64Osc. strength : 4.64E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.5922	101a	-2.3961	4.22
88a	-10.5922	102a	-2.1230	27.74
89a	-10.5397	102a	-2.1230	9.82
90a	-10.0603	103a	-1.7469	26.31
90a	-10.0603	105a	-0.8861	3.67
90a	-10.0603	106a	-0.6452	2.27
98a	-7.2581	116a	0.7302	1.86
99a	-7.2314	119a	0.9915	4.9
100a	-7.1311	121a	1.2834	1.01

130 singlet∆E (eV): 7.65Osc. strength : 7.71E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.5922	102a	-2.1230	3.43
96a	-7.5462	111a	0.3793	1.07
96a	-7.5462	113a	0.5328	1.24
96a	-7.5462	114a	0.5773	2.25
96a	-7.5462	117a	0.8258	3.19
97a	-7.3201	114a	0.5773	1.26
97a	-7.3201	116a	0.7302	9.43
97a	-7.3201	117a	0.8258	3.63
97a	-7.3201	118a	0.8624	1.31
97a	-7.3201	119a	0.9915	9.25

Warning: Σc²_i < 50 %

131 singlet∆E (eV): 7.65Osc. strength : 1.35E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.5922	102a	-2.1230	3.66
89a	-10.5397	102a	-2.1230	1.14
90a	-10.0603	103a	-1.7469	1.12
96a	-7.5462	113a	0.5328	4.54
96a	-7.5462	114a	0.5773	3.95
97a	-7.3201	115a	0.7148	1.11
97a	-7.3201	120a	1.0880	1.65
98a	-7.2581	121a	1.2834	1.31
99a	-7.2314	113a	0.5328	2.27
99a	-7.2314	114a	0.5773	2.43

Warning: Σc²_i < 50 %

132 singlet∆E (eV): 7.65Osc. strength : 1.23E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.9236	112a	0.4562	4.22
96a	-7.5462	111a	0.3793	1.53
96a	-7.5462	112a	0.4562	1.32
96a	-7.5462	118a	0.8624	2.04
97a	-7.3201	112a	0.4562	2.04
97a	-7.3201	116a	0.7302	3.94
97a	-7.3201	117a	0.8258	1.88
97a	-7.3201	118a	0.8624	1.6
97a	-7.3201	119a	0.9915	14.25
98a	-7.2581	116a	0.7302	6.58

Warning: Σc²_i < 50 %

133 singlet∆E (eV): 7.67Osc. strength : 9.75E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.5922	102a	-2.1230	1.58
95a	-7.9236	112a	0.4562	2.89
96a	-7.5462	113a	0.5328	1.04
96a	-7.5462	116a	0.7302	2.07
97a	-7.3201	116a	0.7302	1.4
97a	-7.3201	119a	0.9915	4.66
98a	-7.2581	114a	0.5773	3.11
98a	-7.2581	115a	0.7148	1.44
98a	-7.2581	116a	0.7302	9.79
98a	-7.2581	118a	0.8624	1.07

Warning: Σc²_i < 50 %

134 singlet∆E (eV): 7.68Osc. strength : 1.78E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-10.0603	106a	-0.6452	1.16
91a	-9.4961	105a	-0.8861	1.21
95a	-7.9236	108a	-0.1633	2.77
95a	-7.9236	109a	0.0758	1.18
95a	-7.9236	110a	0.0952	1.63
95a	-7.9236	112a	0.4562	53.2
95a	-7.9236	113a	0.5328	2.22
95a	-7.9236	114a	0.5773	4.24
95a	-7.9236	118a	0.8624	1.94
96a	-7.5462	116a	0.7302	1.41

135 singlet∆E (eV): 7.69Osc. strength : 1.15E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.5922	102a	-2.1230	1.91
90a	-10.0603	103a	-1.7469	5.92
90a	-10.0603	104a	-1.6612	3.37
95a	-7.9236	112a	0.4562	5.9
95a	-7.9236	113a	0.5328	1.22
96a	-7.5462	114a	0.5773	2.78
96a	-7.5462	116a	0.7302	1.38
97a	-7.3201	116a	0.7302	5.74
97a	-7.3201	118a	0.8624	2.27
97a	-7.3201	119a	0.9915	7.2

Warning: Σc²_i < 50 %

136 singlet∆E (eV): 7.72Osc. strength : 4.14E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-10.0603	103a	-1.7469	1.08
90a	-10.0603	104a	-1.6612	13.86
90a	-10.0603	106a	-0.6452	2.64
95a	-7.9236	112a	0.4562	2.45
95a	-7.9236	113a	0.5328	1.44
96a	-7.5462	114a	0.5773	1.73
96a	-7.5462	116a	0.7302	6.9
96a	-7.5462	117a	0.8258	22.84
96a	-7.5462	118a	0.8624	12.66
97a	-7.3201	118a	0.8624	3.52

137 singlet∆E (eV): 7.72Osc. strength : 4.76E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-10.7278	102a	-2.1230	9.84
89a	-10.5397	102a	-2.1230	1.37
90a	-10.0603	103a	-1.7469	3.37
90a	-10.0603	104a	-1.6612	31.45
90a	-10.0603	106a	-0.6452	8.56
91a	-9.4961	105a	-0.8861	1.21
94a	-8.6588	108a	-0.1633	1.58
96a	-7.5462	118a	0.8624	5.34
97a	-7.3201	119a	0.9915	1.27
97a	-7.3201	120a	1.0880	5.06

138 singlet∆E (eV): 7.74Osc. strength : 1.57E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-10.0603	104a	-1.6612	1.51
90a	-10.0603	105a	-0.8861	1.84
91a	-9.4961	105a	-0.8861	8.76
92a	-9.4228	105a	-0.8861	2.02
95a	-7.9236	109a	0.0758	1.16
95a	-7.9236	113a	0.5328	6.84
95a	-7.9236	114a	0.5773	1.05
96a	-7.5462	114a	0.5773	1.02
96a	-7.5462	115a	0.7148	2.03
96a	-7.5462	116a	0.7302	3.39

Warning: Σc²_i < 50 %

139 singlet∆E (eV): 7.74Osc. strength : 5.18E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-10.7278	102a	-2.1230	18.62
88a	-10.5922	102a	-2.1230	10.28
90a	-10.0603	105a	-0.8861	1.58
91a	-9.4961	105a	-0.8861	16.05
92a	-9.4228	105a	-0.8861	3.67
94a	-8.6588	108a	-0.1633	4.05
95a	-7.9236	111a	0.3793	1.58
95a	-7.9236	112a	0.4562	1.19
95a	-7.9236	113a	0.5328	12.94
96a	-7.5462	117a	0.8258	2.18

140 singlet∆E (eV): 7.74Osc. strength : 4.57E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-10.7278	102a	-2.1230	19.63
88a	-10.5922	102a	-2.1230	6.27
89a	-10.5397	102a	-2.1230	2.1
90a	-10.0603	104a	-1.6612	7.87
90a	-10.0603	106a	-0.6452	9.29
91a	-9.4961	105a	-0.8861	3.51
91a	-9.4961	106a	-0.6452	1.85
94a	-8.6588	108a	-0.1633	1.26
95a	-7.9236	109a	0.0758	2.17
95a	-7.9236	111a	0.3793	3.07

141 singlet∆E (eV): 7.75Osc. strength : 1.05E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-10.0603	105a	-0.8861	6.9
90a	-10.0603	106a	-0.6452	2.21
91a	-9.4961	105a	-0.8861	26.71
92a	-9.4228	105a	-0.8861	10.77
95a	-7.9236	109a	0.0758	3.3
95a	-7.9236	111a	0.3793	4.04
95a	-7.9236	113a	0.5328	21.76
95a	-7.9236	114a	0.5773	2.65
96a	-7.5462	117a	0.8258	2.18
99a	-7.2314	122a	1.3375	1.12

142 singlet∆E (eV): 7.76Osc. strength : 2.08E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-10.0603	106a	-0.6452	1.48
91a	-9.4961	105a	-0.8861	1.15
97a	-7.3201	120a	1.0880	1.34
98a	-7.2581	121a	1.2834	1.47
98a	-7.2581	122a	1.3375	1.35
99a	-7.2314	111a	0.3793	2.36
99a	-7.2314	115a	0.7148	1.37
99a	-7.2314	116a	0.7302	2.66
99a	-7.2314	118a	0.8624	3.48
99a	-7.2314	119a	0.9915	6.51

Warning: Σc²_i < 50 %

143 singlet∆E (eV): 7.77Osc. strength : 2.50E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.4961	105a	-0.8861	2.82
92a	-9.4228	105a	-0.8861	1.39
95a	-7.9236	113a	0.5328	1.43
96a	-7.5462	114a	0.5773	2.41
96a	-7.5462	116a	0.7302	24.03
96a	-7.5462	117a	0.8258	10.35
96a	-7.5462	118a	0.8624	7.27
96a	-7.5462	119a	0.9915	1.37
96a	-7.5462	120a	1.0880	1.37
97a	-7.3201	117a	0.8258	2.26

144 singlet∆E (eV): 7.77Osc. strength : 2.14E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-10.7278	102a	-2.1230	2.69
88a	-10.5922	102a	-2.1230	1.96
93a	-8.8657	107a	-0.4421	6.77
93a	-8.8657	108a	-0.1633	1.8
94a	-8.6588	108a	-0.1633	32.16
94a	-8.6588	110a	0.0952	2.03
96a	-7.5462	115a	0.7148	4.64
96a	-7.5462	117a	0.8258	1.11
96a	-7.5462	118a	0.8624	1.65
96a	-7.5462	119a	0.9915	5.88

145 singlet∆E (eV): 7.78Osc. strength : 5.41E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-10.0603	106a	-0.6452	2.17
93a	-8.8657	107a	-0.4421	1.93
94a	-8.6588	108a	-0.1633	13.45
96a	-7.5462	113a	0.5328	1.73
96a	-7.5462	114a	0.5773	1.48
96a	-7.5462	115a	0.7148	25.01
96a	-7.5462	118a	0.8624	3.09
97a	-7.3201	119a	0.9915	1.35
98a	-7.2581	119a	0.9915	1.01
98a	-7.2581	120a	1.0880	13.3

146 singlet∆E (eV): 7.79Osc. strength : 1.16E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-10.0603	106a	-0.6452	1.43
96a	-7.5462	115a	0.7148	7.58
96a	-7.5462	116a	0.7302	1.82
96a	-7.5462	117a	0.8258	2.35
96a	-7.5462	118a	0.8624	2.74
97a	-7.3201	119a	0.9915	1.89
97a	-7.3201	120a	1.0880	14.3
97a	-7.3201	121a	1.2834	1.12
98a	-7.2581	112a	0.4562	2.94
98a	-7.2581	120a	1.0880	34.5

147 singlet∆E (eV): 7.80Osc. strength : 8.49E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.5922	103a	-1.7469	1.33
90a	-10.0603	106a	-0.6452	1.67
94a	-8.6588	108a	-0.1633	2.4
96a	-7.5462	115a	0.7148	2.66
96a	-7.5462	116a	0.7302	24.92
96a	-7.5462	118a	0.8624	14.75
96a	-7.5462	119a	0.9915	4.81
97a	-7.3201	116a	0.7302	1.48
97a	-7.3201	119a	0.9915	5.84
97a	-7.3201	120a	1.0880	1.61

148 singlet∆E (eV): 7.81Osc. strength : 6.02E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.6588	108a	-0.1633	5.45
96a	-7.5462	112a	0.4562	1.6
96a	-7.5462	115a	0.7148	23.49
96a	-7.5462	116a	0.7302	1.65
96a	-7.5462	118a	0.8624	12.33
96a	-7.5462	119a	0.9915	2.98
97a	-7.3201	115a	0.7148	1.94
97a	-7.3201	119a	0.9915	5.84
97a	-7.3201	120a	1.0880	13.1
98a	-7.2581	120a	1.0880	1.85

149 singlet∆E (eV): 7.83Osc. strength : 1.36E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-10.0603	104a	-1.6612	1.49
90a	-10.0603	106a	-0.6452	1.57
91a	-9.4961	105a	-0.8861	1.14
92a	-9.4228	105a	-0.8861	4.01
92a	-9.4228	106a	-0.6452	1
97a	-7.3201	120a	1.0880	1.2
98a	-7.2581	120a	1.0880	6.64
99a	-7.2314	113a	0.5328	1.19
99a	-7.2314	115a	0.7148	2.13
99a	-7.2314	118a	0.8624	1.36

Warning: Σc²_i < 50 %

150 singlet∆E (eV): 7.83Osc. strength : 9.85E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-10.0603	104a	-1.6612	3.74
90a	-10.0603	106a	-0.6452	3.78
91a	-9.4961	105a	-0.8861	12.15
92a	-9.4228	105a	-0.8861	46.84
92a	-9.4228	106a	-0.6452	5.11
96a	-7.5462	115a	0.7148	1.06
96a	-7.5462	116a	0.7302	1.07
96a	-7.5462	118a	0.8624	1.2
99a	-7.2314	119a	0.9915	1.66
99a	-7.2314	120a	1.0880	3.69

151 singlet∆E (eV): 7.84Osc. strength : 2.61E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.1237	101a	-2.3961	5.82
87a	-10.7278	102a	-2.1230	1.08
90a	-10.0603	103a	-1.7469	1.05
90a	-10.0603	104a	-1.6612	17.62
90a	-10.0603	106a	-0.6452	19.35
91a	-9.4961	105a	-0.8861	5.51
91a	-9.4961	106a	-0.6452	7.2
92a	-9.4228	105a	-0.8861	16.15
92a	-9.4228	106a	-0.6452	1.61
95a	-7.9236	114a	0.5773	1.06

152 singlet∆E (eV): 7.86Osc. strength : 1.37E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.1237	101a	-2.3961	5.61
88a	-10.5922	103a	-1.7469	5.82
88a	-10.5922	104a	-1.6612	1.29
89a	-10.5397	103a	-1.7469	2.88
90a	-10.0603	106a	-0.6452	1.86
91a	-9.4961	105a	-0.8861	2.36
94a	-8.6588	108a	-0.1633	2.5
95a	-7.9236	114a	0.5773	1.68
96a	-7.5462	119a	0.9915	2.71
96a	-7.5462	120a	1.0880	2.12

Warning: Σc²_i < 50 %

153 singlet∆E (eV): 7.88Osc. strength : 2.32E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.9236	114a	0.5773	3.29
96a	-7.5462	119a	0.9915	2.22
97a	-7.3201	121a	1.2834	2.82
98a	-7.2581	116a	0.7302	1.15
98a	-7.2581	117a	0.8258	4.42
98a	-7.2581	118a	0.8624	1.48
98a	-7.2581	119a	0.9915	2.48
98a	-7.2581	121a	1.2834	3.12
98a	-7.2581	122a	1.3375	11.29
98a	-7.2581	123a	1.4643	21.01

154 singlet∆E (eV): 7.88Osc. strength : 1.04E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-9.4228	105a	-0.8861	1.02
94a	-8.6588	108a	-0.1633	1.41
95a	-7.9236	111a	0.3793	7.45
95a	-7.9236	112a	0.4562	5.73
95a	-7.9236	113a	0.5328	6.62
95a	-7.9236	114a	0.5773	36.65
95a	-7.9236	116a	0.7302	2.6
95a	-7.9236	120a	1.0880	1.77
96a	-7.5462	119a	0.9915	3.68
96a	-7.5462	120a	1.0880	2.33

155 singlet∆E (eV): 7.89Osc. strength : 1.30E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.1237	101a	-2.3961	50.3
86a	-11.1237	103a	-1.7469	1.2
87a	-10.7278	101a	-2.3961	3.26
88a	-10.5922	103a	-1.7469	7.21
94a	-8.6588	108a	-0.1633	1.29
96a	-7.5462	115a	0.7148	1.11
97a	-7.3201	121a	1.2834	3.38
100a	-7.1311	121a	1.2834	6.23
100a	-7.1311	122a	1.3375	1.82
100a	-7.1311	123a	1.4643	3.43

156 singlet∆E (eV): 7.90Osc. strength : 1.64E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.1237	101a	-2.3961	10.09
90a	-10.0603	104a	-1.6612	2.05
90a	-10.0603	106a	-0.6452	1.33
91a	-9.4961	105a	-0.8861	1.25
93a	-8.8657	108a	-0.1633	1.59
95a	-7.9236	111a	0.3793	1.69
95a	-7.9236	112a	0.4562	1.11
95a	-7.9236	113a	0.5328	2.46
95a	-7.9236	114a	0.5773	12.32
96a	-7.5462	119a	0.9915	14.58

Warning: Σc²_i < 50 %

157 singlet∆E (eV): 7.91Osc. strength : 2.32E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.1237	101a	-2.3961	1.21
87a	-10.7278	103a	-1.7469	2.69
88a	-10.5922	103a	-1.7469	4.29
88a	-10.5922	104a	-1.6612	4
89a	-10.5397	103a	-1.7469	6.14
89a	-10.5397	104a	-1.6612	3.09
90a	-10.0603	104a	-1.6612	3.55
91a	-9.4961	106a	-0.6452	6.96
96a	-7.5462	115a	0.7148	2.34
96a	-7.5462	117a	0.8258	1.32

Warning: Σc²_i < 50 %

158 singlet∆E (eV): 7.92Osc. strength : 2.46E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8657	107a	-0.4421	1.66
93a	-8.8657	108a	-0.1633	13.74
94a	-8.6588	108a	-0.1633	1.53
94a	-8.6588	110a	0.0952	8.72
96a	-7.5462	115a	0.7148	2.42
96a	-7.5462	120a	1.0880	4.84
97a	-7.3201	121a	1.2834	7.28
97a	-7.3201	122a	1.3375	3.67
97a	-7.3201	124a	1.5302	2.38
98a	-7.2581	119a	0.9915	3.78

159 singlet∆E (eV): 7.93Osc. strength : 8.02E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8657	108a	-0.1633	5.96
94a	-8.6588	110a	0.0952	2.38
97a	-7.3201	121a	1.2834	1.74
98a	-7.2581	119a	0.9915	2.04
98a	-7.2581	124a	1.5302	1.29
99a	-7.2314	117a	0.8258	2.61
99a	-7.2314	119a	0.9915	8.92
99a	-7.2314	120a	1.0880	12.89
99a	-7.2314	121a	1.2834	1.64
99a	-7.2314	122a	1.3375	21.89

160 singlet∆E (eV): 7.94Osc. strength : 1.02E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-10.0603	106a	-0.6452	1.93
91a	-9.4961	106a	-0.6452	2.66
93a	-8.8657	108a	-0.1633	4.9
94a	-8.6588	110a	0.0952	2.2
96a	-7.5462	115a	0.7148	1.01
96a	-7.5462	119a	0.9915	1.16
96a	-7.5462	120a	1.0880	4.11
97a	-7.3201	119a	0.9915	1.36
97a	-7.3201	120a	1.0880	2.26
97a	-7.3201	121a	1.2834	4.54

Warning: Σc²_i < 50 %

161 singlet∆E (eV): 7.95Osc. strength : 7.43E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.5922	103a	-1.7469	1.48
90a	-10.0603	106a	-0.6452	3.74
91a	-9.4961	106a	-0.6452	4.13
92a	-9.4228	106a	-0.6452	3.77
96a	-7.5462	119a	0.9915	19.58
96a	-7.5462	120a	1.0880	8.11
97a	-7.3201	121a	1.2834	2.35
97a	-7.3201	122a	1.3375	2.12
97a	-7.3201	123a	1.4643	1.25
98a	-7.2581	119a	0.9915	3.07

Warning: Σc²_i < 50 %

162 singlet∆E (eV): 7.95Osc. strength : 2.33E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.1237	102a	-2.1230	1.3
88a	-10.5922	103a	-1.7469	2.42
90a	-10.0603	104a	-1.6612	1.65
90a	-10.0603	106a	-0.6452	12.42
91a	-9.4961	106a	-0.6452	40.67
91a	-9.4961	107a	-0.4421	2.02
92a	-9.4228	106a	-0.6452	10.49
96a	-7.5462	119a	0.9915	3.26
96a	-7.5462	120a	1.0880	1.13
97a	-7.3201	123a	1.4643	3.08

163 singlet∆E (eV): 7.96Osc. strength : 1.11E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.5922	103a	-1.7469	1.06
89a	-10.5397	103a	-1.7469	1.39
91a	-9.4961	106a	-0.6452	1.36
93a	-8.8657	108a	-0.1633	19.19
94a	-8.6588	108a	-0.1633	2.33
94a	-8.6588	110a	0.0952	3.94
94a	-8.6588	112a	0.4562	1.05
96a	-7.5462	115a	0.7148	1.06
96a	-7.5462	117a	0.8258	2.35
96a	-7.5462	119a	0.9915	1.17

Warning: Σc²_i < 50 %

164 singlet∆E (eV): 7.97Osc. strength : 1.03E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.1237	102a	-2.1230	2.91
87a	-10.7278	104a	-1.6612	1.22
88a	-10.5922	103a	-1.7469	9.51
89a	-10.5397	103a	-1.7469	1.12
89a	-10.5397	104a	-1.6612	1.55
90a	-10.0603	104a	-1.6612	1.17
91a	-9.4961	106a	-0.6452	1.12
93a	-8.8657	108a	-0.1633	1.7
96a	-7.5462	115a	0.7148	1.46
96a	-7.5462	120a	1.0880	1.34

Warning: Σc²_i < 50 %

165 singlet∆E (eV): 7.99Osc. strength : 3.78E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-10.5397	103a	-1.7469	1.2
91a	-9.4961	106a	-0.6452	1.82
92a	-9.4228	106a	-0.6452	9.8
92a	-9.4228	107a	-0.4421	3.84
96a	-7.5462	121a	1.2834	1.85
97a	-7.3201	121a	1.2834	1.19
97a	-7.3201	122a	1.3375	1.76
98a	-7.2581	122a	1.3375	2.58
98a	-7.2581	124a	1.5302	1.14
99a	-7.2314	119a	0.9915	1.35

Warning: Σc²_i < 50 %

166 singlet∆E (eV): 8.00Osc. strength : 3.16E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.1237	102a	-2.1230	4.14
88a	-10.5922	103a	-1.7469	1.92
89a	-10.5397	103a	-1.7469	2.56
89a	-10.5397	104a	-1.6612	1.14
91a	-9.4961	106a	-0.6452	7.61
92a	-9.4228	105a	-0.8861	1.13
92a	-9.4228	106a	-0.6452	27.73
92a	-9.4228	107a	-0.4421	16.8
92a	-9.4228	109a	0.0758	2.47
96a	-7.5462	121a	1.2834	1.28

167 singlet∆E (eV): 8.01Osc. strength : 1.82E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8657	107a	-0.4421	1.71
93a	-8.8657	108a	-0.1633	15.3
93a	-8.8657	109a	0.0758	3.33
93a	-8.8657	110a	0.0952	5.31
93a	-8.8657	111a	0.3793	1.14
94a	-8.6588	109a	0.0758	41.36
94a	-8.6588	110a	0.0952	10.92
96a	-7.5462	120a	1.0880	2.7

168 singlet∆E (eV): 8.03Osc. strength : 2.59E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.1237	101a	-2.3961	1.22
86a	-11.1237	102a	-2.1230	3.84
88a	-10.5922	103a	-1.7469	1.14
89a	-10.5397	103a	-1.7469	16.92
89a	-10.5397	104a	-1.6612	2.83
96a	-7.5462	121a	1.2834	6.63
97a	-7.3201	123a	1.4643	1.87
98a	-7.2581	121a	1.2834	4.31
98a	-7.2581	123a	1.4643	1.32
99a	-7.2314	121a	1.2834	2.74

Warning: Σc²_i < 50 %

169 singlet∆E (eV): 8.03Osc. strength : 3.70E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.1237	101a	-2.3961	1.59
86a	-11.1237	102a	-2.1230	8.15
88a	-10.5922	103a	-1.7469	3.54
91a	-9.4961	106a	-0.6452	3.13
92a	-9.4228	106a	-0.6452	5.49
92a	-9.4228	107a	-0.4421	2.89
93a	-8.8657	108a	-0.1633	2.07
94a	-8.6588	109a	0.0758	4.42
96a	-7.5462	120a	1.0880	4.08
96a	-7.5462	121a	1.2834	2.88

Warning: Σc²_i < 50 %

170 singlet∆E (eV): 8.05Osc. strength : 4.83E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.1237	102a	-2.1230	2.53
89a	-10.5397	103a	-1.7469	4.03
93a	-8.8657	108a	-0.1633	4.33
94a	-8.6588	109a	0.0758	8.48
95a	-7.9236	117a	0.8258	1.18
96a	-7.5462	120a	1.0880	11.53
96a	-7.5462	122a	1.3375	1.11
96a	-7.5462	123a	1.4643	1.15
97a	-7.3201	122a	1.3375	2.68
97a	-7.3201	123a	1.4643	3.6

Warning: Σc²_i < 50 %

171 singlet∆E (eV): 8.06Osc. strength : 1.27E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.6588	109a	0.0758	1.07
96a	-7.5462	120a	1.0880	2.77
97a	-7.3201	121a	1.2834	6.56
97a	-7.3201	124a	1.5302	1.1
98a	-7.2581	117a	0.8258	1.69
98a	-7.2581	121a	1.2834	24.85
98a	-7.2581	122a	1.3375	18.2
98a	-7.2581	124a	1.5302	4.97
98a	-7.2581	127a	1.6875	3.2
99a	-7.2314	121a	1.2834	3.1

172 singlet∆E (eV): 8.07Osc. strength : 7.62E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.1237	102a	-2.1230	2.61
95a	-7.9236	118a	0.8624	1.48
96a	-7.5462	121a	1.2834	4.32
97a	-7.3201	122a	1.3375	1.27
97a	-7.3201	123a	1.4643	2.74
97a	-7.3201	125a	1.5865	1.06
98a	-7.2581	121a	1.2834	1.37
98a	-7.2581	122a	1.3375	2.93
98a	-7.2581	124a	1.5302	14.84
98a	-7.2581	125a	1.5865	2.35

Warning: Σc²_i < 50 %

173 singlet∆E (eV): 8.08Osc. strength : 5.22E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.1237	102a	-2.1230	2.02
89a	-10.5397	103a	-1.7469	1.24
95a	-7.9236	111a	0.3793	1.48
95a	-7.9236	113a	0.5328	1.06
95a	-7.9236	114a	0.5773	6.32
95a	-7.9236	115a	0.7148	12.2
95a	-7.9236	117a	0.8258	9.77
95a	-7.9236	118a	0.8624	15.29
95a	-7.9236	119a	0.9915	8.31
98a	-7.2581	123a	1.4643	2.73

174 singlet∆E (eV): 8.08Osc. strength : 1.97E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8657	108a	-0.1633	9.65
93a	-8.8657	109a	0.0758	3.58
94a	-8.6588	109a	0.0758	15.51
94a	-8.6588	110a	0.0952	34.14
94a	-8.6588	111a	0.3793	1.18
94a	-8.6588	113a	0.5328	1.15
94a	-8.6588	114a	0.5773	1.17
96a	-7.5462	120a	1.0880	7.62
97a	-7.3201	122a	1.3375	5.36
97a	-7.3201	123a	1.4643	1.23

175 singlet∆E (eV): 8.09Osc. strength : 4.80E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.1237	102a	-2.1230	1.36
87a	-10.7278	103a	-1.7469	2.11
89a	-10.5397	103a	-1.7469	14.25
92a	-9.4228	106a	-0.6452	1.13
93a	-8.8657	108a	-0.1633	1.31
95a	-7.9236	114a	0.5773	2.49
95a	-7.9236	115a	0.7148	4.17
95a	-7.9236	117a	0.8258	1.11
95a	-7.9236	118a	0.8624	3.92
95a	-7.9236	119a	0.9915	2.31

Warning: Σc²_i < 50 %

176 singlet∆E (eV): 8.10Osc. strength : 3.14E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.1237	102a	-2.1230	8.72
87a	-10.7278	103a	-1.7469	1.34
89a	-10.5397	103a	-1.7469	14.71
89a	-10.5397	104a	-1.6612	1.48
96a	-7.5462	123a	1.4643	1.08
97a	-7.3201	123a	1.4643	8.87
98a	-7.2581	119a	0.9915	1.14
98a	-7.2581	120a	1.0880	1.62
98a	-7.2581	123a	1.4643	5.98
98a	-7.2581	124a	1.5302	10.45

177 singlet∆E (eV): 8.11Osc. strength : 2.45E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-11.7769	101a	-2.3961	1.64
85a	-11.5823	101a	-2.3961	1.67
86a	-11.1237	102a	-2.1230	1.16
87a	-10.7278	103a	-1.7469	1.77
93a	-8.8657	109a	0.0758	1.1
94a	-8.6588	110a	0.0952	1.7
95a	-7.9236	114a	0.5773	1.03
95a	-7.9236	115a	0.7148	2.18
95a	-7.9236	116a	0.7302	1.29
95a	-7.9236	119a	0.9915	3.09

Warning: Σc²_i < 50 %

178 singlet∆E (eV): 8.13Osc. strength : 3.90E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.1237	102a	-2.1230	18.7
87a	-10.7278	103a	-1.7469	1.94
88a	-10.5922	103a	-1.7469	5.5
89a	-10.5397	103a	-1.7469	2.34
89a	-10.5397	104a	-1.6612	1.33
91a	-9.4961	106a	-0.6452	1.48
92a	-9.4228	106a	-0.6452	3.63
92a	-9.4228	107a	-0.4421	12.49
93a	-8.8657	109a	0.0758	3.26
95a	-7.9236	115a	0.7148	3.03

179 singlet∆E (eV): 8.14Osc. strength : 2.97E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.1237	102a	-2.1230	1.02
87a	-10.7278	103a	-1.7469	1.19
88a	-10.5922	104a	-1.6612	1.45
89a	-10.5397	103a	-1.7469	7.34
89a	-10.5397	104a	-1.6612	6.15
91a	-9.4961	106a	-0.6452	3.46
92a	-9.4228	106a	-0.6452	10.19
92a	-9.4228	107a	-0.4421	27.56
92a	-9.4228	109a	0.0758	1.41
95a	-7.9236	116a	0.7302	2.26

180 singlet∆E (eV): 8.14Osc. strength : 5.14E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-10.5397	104a	-1.6612	1.38
93a	-8.8657	109a	0.0758	2.89
93a	-8.8657	110a	0.0952	2.87
94a	-8.6588	109a	0.0758	1.51
94a	-8.6588	110a	0.0952	1.22
95a	-7.9236	111a	0.3793	1.89
95a	-7.9236	114a	0.5773	2.39
95a	-7.9236	115a	0.7148	1.5
95a	-7.9236	116a	0.7302	4.18
95a	-7.9236	117a	0.8258	14.79

Warning: Σc²_i < 50 %

181 singlet∆E (eV): 8.15Osc. strength : 1.32E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.1237	102a	-2.1230	1.57
92a	-9.4228	106a	-0.6452	1.61
92a	-9.4228	107a	-0.4421	3.25
95a	-7.9236	116a	0.7302	2.35
95a	-7.9236	117a	0.8258	13.15
95a	-7.9236	119a	0.9915	1.82
95a	-7.9236	120a	1.0880	1.33
96a	-7.5462	121a	1.2834	1.82
98a	-7.2581	128a	1.7383	1.01
99a	-7.2314	120a	1.0880	1.31

Warning: Σc²_i < 50 %

182 singlet∆E (eV): 8.15Osc. strength : 1.85E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.1237	102a	-2.1230	5.81
87a	-10.7278	103a	-1.7469	1.99
88a	-10.5922	103a	-1.7469	5.28
89a	-10.5397	103a	-1.7469	3.34
92a	-9.4228	106a	-0.6452	1.64
92a	-9.4228	107a	-0.4421	3.83
93a	-8.8657	110a	0.0952	1.11
95a	-7.9236	117a	0.8258	6.05
95a	-7.9236	120a	1.0880	1.04
96a	-7.5462	121a	1.2834	2.07

Warning: Σc²_i < 50 %

183 singlet∆E (eV): 8.16Osc. strength : 1.73E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-9.4228	107a	-0.4421	1.03
93a	-8.8657	109a	0.0758	26.13
93a	-8.8657	110a	0.0952	13.39
94a	-8.6588	107a	-0.4421	1.11
94a	-8.6588	110a	0.0952	8.7
94a	-8.6588	111a	0.3793	7.66
94a	-8.6588	113a	0.5328	1.82
94a	-8.6588	117a	0.8258	1.12
95a	-7.9236	115a	0.7148	1.66
95a	-7.9236	116a	0.7302	1.76

184 singlet∆E (eV): 8.17Osc. strength : 8.11E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.1237	102a	-2.1230	1.67
87a	-10.7278	103a	-1.7469	1.31
89a	-10.5397	104a	-1.6612	6.28
92a	-9.4228	106a	-0.6452	1.88
92a	-9.4228	107a	-0.4421	4.94
95a	-7.9236	115a	0.7148	2.3
96a	-7.5462	119a	0.9915	1.56
96a	-7.5462	121a	1.2834	1.78
96a	-7.5462	122a	1.3375	4.78
96a	-7.5462	123a	1.4643	3.06

Warning: Σc²_i < 50 %

185 singlet∆E (eV): 8.17Osc. strength : 1.88E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-10.5397	103a	-1.7469	1.69
91a	-9.4961	107a	-0.4421	3.21
96a	-7.5462	121a	1.2834	24.55
96a	-7.5462	122a	1.3375	1.44
96a	-7.5462	124a	1.5302	1.49
97a	-7.3201	121a	1.2834	3.21
97a	-7.3201	123a	1.4643	2.9
97a	-7.3201	125a	1.5865	1.01
98a	-7.2581	123a	1.4643	1.28
98a	-7.2581	127a	1.6875	1.9

Warning: Σc²_i < 50 %

186 singlet∆E (eV): 8.18Osc. strength : 4.47E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-10.7278	103a	-1.7469	4.24
89a	-10.5397	104a	-1.6612	7.53
91a	-9.4961	106a	-0.6452	1.07
91a	-9.4961	107a	-0.4421	8.28
92a	-9.4228	107a	-0.4421	2.29
93a	-8.8657	109a	0.0758	1.18
93a	-8.8657	110a	0.0952	3.87
95a	-7.9236	115a	0.7148	1.55
95a	-7.9236	117a	0.8258	7.57
95a	-7.9236	118a	0.8624	11.83

Warning: Σc²_i < 50 %

187 singlet∆E (eV): 8.19Osc. strength : 1.99E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-11.7769	101a	-2.3961	1.67
85a	-11.5823	101a	-2.3961	1.67
86a	-11.1237	102a	-2.1230	1.98
87a	-10.7278	103a	-1.7469	2.81
89a	-10.5397	104a	-1.6612	1.64
93a	-8.8657	110a	0.0952	1.14
95a	-7.9236	116a	0.7302	11.16
95a	-7.9236	117a	0.8258	9.4
95a	-7.9236	118a	0.8624	29.75
95a	-7.9236	119a	0.9915	1.34

188 singlet∆E (eV): 8.20Osc. strength : 2.21E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-11.7769	101a	-2.3961	1.89
85a	-11.5823	101a	-2.3961	2.35
86a	-11.1237	102a	-2.1230	1.02
87a	-10.7278	103a	-1.7469	4.26
91a	-9.4961	107a	-0.4421	17.83
95a	-7.9236	113a	0.5328	1.53
95a	-7.9236	115a	0.7148	22.83
95a	-7.9236	116a	0.7302	20.04
95a	-7.9236	117a	0.8258	3.6
95a	-7.9236	118a	0.8624	2.33

189 singlet∆E (eV): 8.20Osc. strength : 7.11E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.5922	104a	-1.6612	1.78
91a	-9.4961	107a	-0.4421	34.13
91a	-9.4961	109a	0.0758	1.07
92a	-9.4228	106a	-0.6452	1.39
93a	-8.8657	109a	0.0758	2.78
94a	-8.6588	111a	0.3793	1.36
95a	-7.9236	115a	0.7148	16.96
95a	-7.9236	116a	0.7302	1.99
95a	-7.9236	118a	0.8624	5.76
95a	-7.9236	120a	1.0880	1.48

190 singlet∆E (eV): 8.21Osc. strength : 2.99E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-11.7769	101a	-2.3961	1.3
85a	-11.5823	101a	-2.3961	4
87a	-10.7278	103a	-1.7469	9.85
88a	-10.5922	103a	-1.7469	10.6
88a	-10.5922	104a	-1.6612	9.44
89a	-10.5397	104a	-1.6612	9.75
91a	-9.4961	107a	-0.4421	12.53
95a	-7.9236	117a	0.8258	1.03
95a	-7.9236	118a	0.8624	1.24
96a	-7.5462	124a	1.5302	1.01

191 singlet∆E (eV): 8.22Osc. strength : 1.41E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-11.7769	101a	-2.3961	2.71
84a	-11.7284	101a	-2.3961	1.18
84a	-11.7284	102a	-2.1230	1.38
85a	-11.5823	101a	-2.3961	3.63
86a	-11.1237	102a	-2.1230	7.77
88a	-10.5922	103a	-1.7469	4.62
88a	-10.5922	104a	-1.6612	1.86
89a	-10.5397	104a	-1.6612	7.36
92a	-9.4228	107a	-0.4421	2.58
93a	-8.8657	109a	0.0758	1.19

Warning: Σc²_i < 50 %

192 singlet∆E (eV): 8.22Osc. strength : 6.61E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-11.7769	101a	-2.3961	3.47
84a	-11.7284	101a	-2.3961	1.51
85a	-11.5823	101a	-2.3961	1.77
86a	-11.1237	103a	-1.7469	1.23
87a	-10.7278	103a	-1.7469	19.65
87a	-10.7278	104a	-1.6612	2.02
88a	-10.5922	104a	-1.6612	23.88
89a	-10.5397	103a	-1.7469	1.92
91a	-9.4961	107a	-0.4421	2.66
93a	-8.8657	110a	0.0952	1.19

193 singlet∆E (eV): 8.23Osc. strength : 5.00E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-11.7769	101a	-2.3961	4.94
83a	-11.7769	102a	-2.1230	1.07
84a	-11.7284	102a	-2.1230	1.41
85a	-11.5823	101a	-2.3961	10.53
87a	-10.7278	103a	-1.7469	17.25
87a	-10.7278	104a	-1.6612	1.5
88a	-10.5922	103a	-1.7469	1.73
89a	-10.5397	104a	-1.6612	13.1
93a	-8.8657	109a	0.0758	1.39
95a	-7.9236	116a	0.7302	1.08

194 singlet∆E (eV): 8.23Osc. strength : 3.52E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-11.7769	101a	-2.3961	3.87
84a	-11.7284	101a	-2.3961	2.15
84a	-11.7284	102a	-2.1230	2.84
85a	-11.5823	101a	-2.3961	9.2
86a	-11.1237	102a	-2.1230	1.11
87a	-10.7278	103a	-1.7469	5.37
93a	-8.8657	109a	0.0758	4.15
93a	-8.8657	110a	0.0952	11.5
93a	-8.8657	112a	0.4562	1.81
94a	-8.6588	109a	0.0758	1.52

Warning: Σc²_i < 50 %

195 singlet∆E (eV): 8.24Osc. strength : 9.45E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-11.7769	101a	-2.3961	2.22
85a	-11.5823	101a	-2.3961	5.12
93a	-8.8657	109a	0.0758	5.04
93a	-8.8657	110a	0.0952	17.46
93a	-8.8657	112a	0.4562	1.73
94a	-8.6588	109a	0.0758	1.29
94a	-8.6588	111a	0.3793	2.17
94a	-8.6588	112a	0.4562	1.39
96a	-7.5462	121a	1.2834	1.59
96a	-7.5462	123a	1.4643	1.29

Warning: Σc²_i < 50 %

196 singlet∆E (eV): 8.26Osc. strength : 1.71E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-11.7769	101a	-2.3961	4.19
83a	-11.7769	102a	-2.1230	2.56
84a	-11.7284	101a	-2.3961	17.38
84a	-11.7284	102a	-2.1230	2.23
84a	-11.7284	104a	-1.6612	1.24
85a	-11.5823	102a	-2.1230	4
93a	-8.8657	109a	0.0758	1.66
93a	-8.8657	110a	0.0952	2.19
95a	-7.9236	116a	0.7302	1.75
95a	-7.9236	119a	0.9915	1.31

Warning: Σc²_i < 50 %

197 singlet∆E (eV): 8.26Osc. strength : 2.65E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.5922	104a	-1.6612	17.61
89a	-10.5397	104a	-1.6612	4.2
93a	-8.8657	109a	0.0758	1.29
96a	-7.5462	122a	1.3375	2.68
96a	-7.5462	123a	1.4643	3.58
96a	-7.5462	125a	1.5865	4.61
97a	-7.3201	125a	1.5865	16.4
97a	-7.3201	127a	1.6875	9.33
98a	-7.2581	123a	1.4643	1.65
98a	-7.2581	125a	1.5865	5.2

198 singlet∆E (eV): 8.27Osc. strength : 9.58E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-11.7769	101a	-2.3961	1.58
83a	-11.7769	102a	-2.1230	1.34
84a	-11.7284	101a	-2.3961	18.8
84a	-11.7284	102a	-2.1230	4.54
84a	-11.7284	104a	-1.6612	1.12
85a	-11.5823	101a	-2.3961	1.59
85a	-11.5823	102a	-2.1230	3.81
87a	-10.7278	104a	-1.6612	8.63
89a	-10.5397	104a	-1.6612	2.39
93a	-8.8657	109a	0.0758	1.27

Warning: Σc²_i < 50 %

199 singlet∆E (eV): 8.28Osc. strength : 8.83E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.5922	104a	-1.6612	2.4
95a	-7.9236	115a	0.7148	1.39
95a	-7.9236	116a	0.7302	4.65
95a	-7.9236	117a	0.8258	1.62
95a	-7.9236	118a	0.8624	1.61
95a	-7.9236	119a	0.9915	5.78
95a	-7.9236	120a	1.0880	1.06
96a	-7.5462	124a	1.5302	1.97
97a	-7.3201	124a	1.5302	2.66
97a	-7.3201	126a	1.6604	23.29

Warning: Σc²_i < 50 %

200 singlet∆E (eV): 8.28Osc. strength : 1.20E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-11.7769	101a	-2.3961	1.19
87a	-10.7278	103a	-1.7469	1.28
89a	-10.5397	104a	-1.6612	1.73
93a	-8.8657	110a	0.0952	1.19
95a	-7.9236	115a	0.7148	3.06
95a	-7.9236	116a	0.7302	9.66
95a	-7.9236	119a	0.9915	12.49
95a	-7.9236	120a	1.0880	4.28
96a	-7.5462	121a	1.2834	1.6
96a	-7.5462	122a	1.3375	27.54

Final results


Total Energy	-1954.22896639	Eh
Final Single Point Energy	-1954.15066009
CPCM Dielectric	-0.38250823	Eh
Nuclear Repulsion	2725.22716623	Eh

Report data

This HTML file

Title:	/Principal_dataset/3c 3c-f-cation_methanol__TDDFT
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328856
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C15H15FN6O2S2
Calculation type:	Single point
Method:	TDDFT ( PBE0 )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

TDHF / TDDFT

Dominant contributions

SINGLET

Final results