/Principal_dataset/3b 3b-f-cation_

JOB |

Atomic coordinates [Å]

41
/Principal_dataset/3b 3b-f-cation__TDDFT
S	3.442503	-2.201748	-4.351746
S	-5.527013	1.197319	-1.209281
H	1.487899	0.011621	5.107662
N	1.534903	-3.587311	-0.020892
N	-0.939555	1.461507	0.600526
O	0.448280	0.680652	-1.881592
O	-2.598142	-2.652545	-1.183303
C	-0.321213	-1.424132	0.231083
C	1.913736	-0.028785	3.006590
C	1.461098	-0.402149	1.746123
C	1.133060	-0.274027	4.124841
C	0.219400	-1.014460	1.598886
C	-0.100812	-0.898486	3.985272
C	-0.556726	-1.264947	2.730143
C	-1.611575	-0.716590	-0.151668
C	-2.637559	-1.402511	-0.797742
C	-1.884746	0.633174	0.112388
N	-3.801352	-0.814964	-1.103543
N	-3.073055	1.166048	-0.216465
C	-4.123573	0.503558	-0.840860
N	2.357110	-2.805776	-2.014302
C	2.507541	-1.918442	-3.071752
C	1.547775	-2.636209	-0.952396
N	1.793609	-0.755801	-2.861677
C	0.724275	-1.491480	-0.865693
C	0.965650	-0.521253	-1.829112
H	2.135554	-4.394478	-0.092047
H	-1.756506	-3.083203	-0.992095
H	0.065575	0.990947	-1.040348
H	-1.192042	2.412624	0.832135
H	-0.633151	-2.467776	0.383459
H	2.881638	0.446721	3.110911
H	2.089089	-0.218598	0.880197
H	-0.707040	-1.104193	4.859342
H	-1.522892	-1.751195	2.632181
H	1.931719	-0.017679	-3.543214
H	2.945479	-3.627011	-2.089535
H	-3.275143	2.137605	-0.011809
H	-4.514122	-1.365143	-1.571753
H	-0.239433	1.044650	1.212375
H	1.181118	-3.384734	0.900811

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	1.610218
S2	C20	1.608317
H3	C11	1.083256
N4	H27	1.008644
N4	H41	1.007838
N4	C23	1.331338
N5	H40	1.018970
N5	H30	1.010948
N5	C17	1.348258
O6	H29	0.974904
O6	C26	1.309581
O7	H28	0.964561
O7	C16	1.308738
C8	H31	1.099871
C8	C15	1.520575
C8	C25	1.516739
C8	C12	1.526754
C9	C10	1.390345
C9	H32	1.083431
C9	C11	1.385671
C10	H33	1.085307
C10	C12	1.392271
C11	C13	1.389917
C12	C14	1.394582
C13	C14	1.384738
C13	H34	1.083433
C14	H35	1.086053
C15	C17	1.402216
C15	C16	1.393034
C16	N18	1.339082
C17	N19	1.343197
N18	C20	1.382508
N18	H39	1.014869
N19	H38	1.013236
N19	C20	1.390090
N21	C22	1.388593
N21	C23	1.345890
N21	H37	1.013047
C22	N24	1.380422
C23	C25	1.412825
N24	H36	1.014096
N24	C26	1.344143
C25	C26	1.388445

Total SCF energy

	Value	Units
Total Energy	-1854.77061505	Eh
Nuclear Repulsion	2558.79340955	Eh
Electronic Energy	-4413.56402461	Eh
One Electron Energy	-7579.33694935	Eh
Two Electron Energy	3165.77292475	Eh
Potential Energy	-3702.93232119	Eh
Kinetic Energy	1848.16170614	Eh
Virial Ratio	2.00357594

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	6.39752	-5.80377	0.59375
y	-1.24957	0.58463	-0.66494
z	17.46446	-15.68903	1.77543
μ [Debye]			5.04971

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root	Spin	Total energy (au)	∆E (eV)	∆E (cm-1)	nm	osc. strength	Transition dipole moment
Root	Spin	Total energy (au)	∆E (eV)	∆E (cm-1)	nm	osc. strength	x	y	z	Total
GS	Singlet	-68.162530	0.00	0	0.0000
1	singlet	-68.036782	3.42	27599	362.341	1.11E-04	1.56E-02	2.31E-02	-2.35E-02	3.64E-02
2	singlet	-68.035581	3.45	27862	358.916	2.64E-05	1.55E-02	-8.39E-03	-9.30E-04	1.76E-02
3	singlet	-68.035434	3.46	27894	358.500	4.26E-05	1.39E-02	9.11E-03	-1.50E-02	2.23E-02
4	singlet	-68.032872	3.53	28457	351.415	1.42E-04	2.61E-02	3.07E-02	-4.49E-03	4.06E-02
5	singlet	-68.028373	3.65	29444	339.630	1.81E-02	-5.92E-02	-4.26E-01	-1.29E-01	4.49E-01
6	singlet	-68.024105	3.77	30381	329.160	1.21E-02	-1.57E-01	2.10E-01	-2.49E-01	3.62E-01
7	singlet	-68.021784	3.83	30890	323.732	1.55E-04	-3.64E-02	-1.79E-02	-1.19E-03	4.06E-02
8	singlet	-68.016089	3.98	32140	311.142	3.89E-03	1.11E-01	8.08E-02	-1.44E-01	1.99E-01
9	singlet	-68.007169	4.23	34098	293.276	3.28E-05	-1.46E-03	-1.42E-02	-1.05E-02	1.78E-02
10	singlet	-68.004991	4.29	34576	289.223	7.32E-04	5.90E-02	-2.21E-02	5.47E-02	8.35E-02
11	singlet	-68.002994	4.34	35014	285.602	2.34E-03	1.35E-01	1.14E-02	6.01E-02	1.48E-01
12	singlet	-68.000433	4.41	35576	281.091	3.12E-03	8.80E-02	5.81E-03	1.45E-01	1.70E-01
13	singlet	-67.997119	4.50	36304	275.458	9.00E-04	7.80E-02	-4.55E-02	-2.00E-05	9.03E-02
14	singlet	-67.992679	4.62	37278	268.258	1.50E-01	-1.04	3.91E-01	2.85E-01	1.15
15	singlet	-67.989233	4.72	38034	262.924	3.29E-03	4.94E-02	-3.15E-02	-1.58E-01	1.68E-01
16	singlet	-67.988343	4.74	38230	261.580	1.55E-03	-2.45E-02	4.49E-02	1.03E-01	1.15E-01
17	singlet	-67.985322	4.82	38893	257.121	1.24E-03	5.48E-02	-3.86E-02	-7.74E-02	1.02E-01
18	singlet	-67.983289	4.88	39339	254.204	2.42E-01	1.25	-4.88E-01	-4.65E-01	1.42
19	singlet	-67.977153	5.04	40685	245.791	1.17E-01	-6.50E-01	2.06E-01	-6.93E-01	9.73E-01
20	singlet	-67.971926	5.19	41833	239.050	1.58E-01	-7.29E-01	2.89E-01	7.95E-01	1.11
21	singlet	-67.971141	5.21	42005	238.070	2.61E-01	1.02	-4.35E-01	-9.02E-01	1.43
22	singlet	-67.969085	5.26	42456	235.539	2.13E-01	1.19	-4.43E-01	-1.55E-01	1.28
23	singlet	-67.968348	5.28	42618	234.646	1.85E-01	-7.43E-01	2.91E-01	-8.89E-01	1.19
24	singlet	-67.967118	5.32	42888	233.168	1.18E-01	-4.72E-01	1.13E-01	8.18E-01	9.51E-01
25	singlet	-67.964993	5.38	43354	230.660	2.16E-02	-1.57E-01	3.19E-03	-3.73E-01	4.05E-01
26	singlet	-67.963225	5.42	43742	228.614	5.43E-02	5.77E-01	-2.65E-01	-6.71E-02	6.39E-01
27	singlet	-67.961634	5.47	44092	226.803	2.00E-02	-1.64E-01	1.80E-01	-3.00E-01	3.87E-01
28	singlet	-67.960776	5.49	44280	225.839	7.04E-02	-3.65E-01	2.08E-01	-5.88E-01	7.23E-01
29	singlet	-67.960469	5.50	44347	225.496	7.57E-02	3.60E-01	-2.77E-01	5.96E-01	7.50E-01
30	singlet	-67.958129	5.56	44861	222.914	1.75E-02	3.85E-02	-1.70E-02	-3.56E-01	3.58E-01
31	singlet	-67.956979	5.59	45113	221.667	1.01E-02	2.27E-02	1.00E-01	-2.51E-01	2.71E-01
32	singlet	-67.954587	5.66	45638	219.117	1.16E-03	1.94E-02	-3.60E-02	-8.21E-02	9.18E-02
33	singlet	-67.953631	5.68	45848	218.114	1.02E-02	-1.19E-01	6.99E-02	-2.32E-01	2.70E-01
34	singlet	-67.951664	5.74	46280	216.080	5.95E-04	-1.89E-02	5.29E-02	3.27E-02	6.51E-02
35	singlet	-67.949661	5.79	46719	214.047	8.97E-03	4.69E-04	1.09E-01	-2.26E-01	2.51E-01
36	singlet	-67.949291	5.80	46800	213.675	6.67E-03	-2.03E-01	7.17E-02	-1.51E-02	2.16E-01
37	singlet	-67.946497	5.88	47414	210.911	5.43E-02	-5.15E-01	-1.65E-02	-3.33E-01	6.14E-01
38	singlet	-67.945422	5.91	47650	209.867	7.28E-03	1.78E-01	9.95E-02	9.32E-02	2.24E-01
39	singlet	-67.942528	5.99	48285	207.106	5.46E-02	-2.60E-02	5.44E-01	-2.74E-01	6.10E-01
40	singlet	-67.941896	6.00	48424	206.513	7.07E-02	2.12E-01	-5.69E-01	3.34E-01	6.93E-01
41	singlet	-67.940746	6.03	48676	205.442	5.40E-02	-3.21E-01	-4.67E-01	-2.08E-01	6.04E-01
42	singlet	-67.939693	6.06	48907	204.472	2.98E-02	-4.31E-01	-3.06E-02	-1.16E-01	4.48E-01
43	singlet	-67.937580	6.12	49371	202.551	1.19E-01	-4.22E-01	-6.71E-01	-4.12E-01	8.94E-01
44	singlet	-67.936412	6.15	49627	201.505	1.85E-02	2.99E-02	-3.47E-01	3.76E-02	3.50E-01
45	singlet	-67.935331	6.18	49864	200.546	2.42E-03	-9.65E-02	7.86E-02	2.27E-02	1.26E-01
46	singlet	-67.934843	6.20	49971	200.116	4.28E-02	-3.97E-02	-3.33E-01	4.12E-01	5.31E-01
47	singlet	-67.933224	6.24	50327	198.704	1.58E-02	2.46E-01	5.55E-02	1.99E-01	3.21E-01
48	singlet	-67.931811	6.28	50637	197.486	1.43E-02	-1.89E-01	1.99E-01	1.32E-01	3.05E-01
49	singlet	-67.929709	6.34	51098	195.704	1.05E-02	2.06E-01	-5.60E-02	-1.48E-01	2.60E-01
50	singlet	-67.928392	6.37	51387	194.603	4.99E-03	-1.78E-02	-1.35E-01	-1.15E-01	1.78E-01
51	singlet	-67.926895	6.41	51716	193.366	8.49E-02	1.93E-01	4.79E-01	-5.22E-01	7.35E-01
52	singlet	-67.925142	6.46	52101	191.939	1.41E-03	-8.52E-02	3.19E-02	-2.49E-02	9.43E-02
53	singlet	-67.924931	6.47	52147	191.768	3.77E-02	4.72E-01	-7.23E-02	9.61E-02	4.87E-01
54	singlet	-67.924782	6.47	52179	191.648	2.04E-02	-5.25E-02	8.34E-02	3.45E-01	3.58E-01
55	singlet	-67.920265	6.59	53171	188.075	2.79E-03	1.03E-01	2.98E-03	-8.17E-02	1.31E-01
56	singlet	-67.919182	6.62	53409	187.238	1.00E-02	-1.86E-02	-7.02E-02	-2.37E-01	2.48E-01
57	singlet	-67.916782	6.69	53935	185.409	1.78E-02	-1.28E-01	3.03E-01	1.75E-02	3.30E-01
58	singlet	-67.916468	6.70	54004	185.173	1.63E-02	3.52E-03	-7.53E-02	-3.06E-01	3.15E-01
59	singlet	-67.915148	6.73	54294	184.185	3.01E-02	-2.31E-01	2.57E-01	-2.50E-01	4.27E-01
60	singlet	-67.914327	6.75	54474	183.575	3.86E-02	2.87E-01	1.65E-01	-3.51E-01	4.83E-01
61	singlet	-67.913846	6.77	54580	183.220	1.65E-02	-8.52E-02	-1.00E-01	2.87E-01	3.15E-01
62	singlet	-67.912265	6.81	54927	182.063	1.65E-02	2.34E-01	-1.56E-01	-1.40E-01	3.14E-01
63	singlet	-67.911712	6.83	55048	181.661	1.07E-02	-1.30E-01	-1.93E-01	-9.74E-02	2.53E-01
64	singlet	-67.911186	6.84	55164	181.281	3.54E-02	3.22E-01	3.22E-01	5.81E-02	4.60E-01
65	singlet	-67.910980	6.84	55209	181.133	1.16E-02	-2.35E-01	6.48E-02	9.95E-02	2.63E-01
66	singlet	-67.909866	6.88	55453	180.334	6.28E-03	1.22E-01	-8.52E-02	1.22E-01	1.93E-01
67	singlet	-67.909718	6.88	55486	180.229	8.37E-03	1.54E-01	-6.67E-02	1.46E-01	2.22E-01
68	singlet	-67.909582	6.88	55515	180.132	1.34E-03	-6.43E-02	-6.02E-02	-1.42E-02	8.92E-02
69	singlet	-67.909242	6.89	55590	179.890	1.82E-02	2.11E-01	1.00E-01	-2.30E-01	3.28E-01
70	singlet	-67.908193	6.92	55820	179.148	3.59E-03	-2.47E-02	-3.41E-03	1.43E-01	1.45E-01
71	singlet	-67.906511	6.97	56190	177.971	9.08E-02	6.41E-01	-6.07E-02	3.42E-01	7.29E-01
72	singlet	-67.905135	7.00	56491	177.020	1.34E-02	1.18E-01	-1.66E-01	-1.90E-01	2.79E-01
73	singlet	-67.904462	7.02	56639	176.558	6.70E-02	3.45E-01	-8.79E-02	-5.12E-01	6.24E-01
74	singlet	-67.904041	7.03	56732	176.270	1.54E-02	1.62E-01	-2.41E-01	-6.99E-02	2.99E-01
75	singlet	-67.903688	7.04	56809	176.030	2.35E-02	-1.47E-01	6.09E-02	3.33E-01	3.69E-01
76	singlet	-67.903024	7.06	56955	175.579	2.32E-02	2.94E-01	-2.01E-01	8.48E-02	3.66E-01
77	singlet	-67.901040	7.12	57390	174.247	1.37E-01	1.62E-01	-6.33E-02	8.71E-01	8.88E-01
78	singlet	-67.900159	7.14	57584	173.662	7.86E-02	-5.75E-01	-1.34E-01	-3.16E-01	6.70E-01
79	singlet	-67.899888	7.15	57643	173.483	5.24E-03	-7.02E-02	1.37E-01	-7.90E-02	1.73E-01
80	singlet	-67.899138	7.17	57808	172.989	1.51E-01	-7.25E-01	-1.75E-01	-5.50E-01	9.27E-01
81	singlet	-67.898730	7.18	57897	172.722	2.44E-02	-3.66E-01	-6.89E-02	-1.02E-02	3.72E-01
82	singlet	-67.897115	7.22	58252	171.670	1.38E-02	-6.60E-02	1.37E-02	2.70E-01	2.79E-01
83	singlet	-67.896577	7.24	58370	171.323	2.59E-02	1.68E-01	9.13E-02	-3.31E-01	3.82E-01
84	singlet	-67.895680	7.26	58567	170.747	2.59E-02	-2.69E-01	-2.25E-01	-1.48E-01	3.81E-01
85	singlet	-67.895618	7.26	58580	170.708	2.30E-03	-1.03E-01	3.73E-03	-4.62E-02	1.13E-01
86	singlet	-67.895299	7.27	58650	170.504	7.53E-03	-2.73E-02	1.97E-01	4.97E-02	2.05E-01
87	singlet	-67.894626	7.29	58798	170.075	1.10E-01	4.92E-01	-3.12E-02	6.11E-01	7.86E-01
88	singlet	-67.894495	7.29	58827	169.993	1.73E-01	3.36E-01	-5.05E-02	-9.23E-01	9.84E-01
89	singlet	-67.894162	7.30	58900	169.782	7.04E-02	-3.04E-01	2.05E-01	5.09E-01	6.27E-01
90	singlet	-67.893714	7.31	58998	169.498	8.74E-02	4.71E-01	1.43E-01	-4.94E-01	6.98E-01
91	singlet	-67.892863	7.34	59185	168.964	6.52E-02	2.72E-01	-1.64E-01	5.11E-01	6.02E-01
92	singlet	-67.892754	7.34	59209	168.896	1.19E-01	-1.45E-01	-2.56E-01	-7.61E-01	8.16E-01
93	singlet	-67.891812	7.37	59416	168.308	1.04E-02	-2.24E-01	4.88E-02	7.33E-02	2.40E-01
94	singlet	-67.891586	7.37	59465	168.167	9.08E-03	-8.19E-02	-1.33E-01	-1.60E-01	2.24E-01
95	singlet	-67.890876	7.39	59621	167.728	6.44E-03	-1.03E-01	-1.57E-01	-4.70E-03	1.88E-01
96	singlet	-67.889909	7.42	59833	167.133	2.09E-03	-4.00E-02	1.13E-02	9.89E-02	1.07E-01
97	singlet	-67.889614	7.43	59898	166.952	7.53E-03	-1.91E-01	5.67E-02	3.88E-02	2.03E-01
98	singlet	-67.889334	7.43	59960	166.781	2.36E-02	5.51E-02	1.41E-01	-3.27E-01	3.60E-01
99	singlet	-67.888902	7.45	60054	166.518	2.64E-02	-6.40E-02	-5.15E-02	-3.72E-01	3.81E-01
100	singlet	-67.888415	7.46	60161	166.222	1.75E-01	6.50E-01	1.22E-01	7.21E-01	9.79E-01
101	singlet	-67.887969	7.47	60259	165.952	5.22E-02	-9.76E-02	3.17E-01	4.18E-01	5.34E-01
102	singlet	-67.887308	7.49	60404	165.554	8.48E-02	3.18E-01	-5.94E-01	8.87E-02	6.80E-01
103	singlet	-67.886761	7.50	60524	165.225	2.49E-02	4.26E-02	3.63E-01	-3.95E-02	3.68E-01
104	singlet	-67.886443	7.51	60594	165.035	1.43E-01	2.65E-01	8.37E-01	9.20E-02	8.83E-01
105	singlet	-67.886313	7.52	60623	164.957	3.31E-02	-2.75E-01	-2.97E-01	-1.25E-01	4.24E-01
106	singlet	-67.885312	7.54	60842	164.361	4.95E-02	-2.56E-02	-1.60E-01	-4.91E-01	5.17E-01
107	singlet	-67.885057	7.55	60898	164.210	1.65E-03	9.36E-02	-9.10E-04	1.32E-02	9.46E-02
108	singlet	-67.884513	7.57	61017	163.889	2.95E-02	-1.23E-02	3.66E-01	1.57E-01	3.99E-01
109	singlet	-67.884122	7.58	61103	163.659	3.28E-02	3.50E-02	3.93E-01	1.44E-01	4.20E-01
110	singlet	-67.883659	7.59	61205	163.387	3.05E-02	-1.11E-01	3.45E-01	1.80E-01	4.05E-01
111	singlet	-67.883015	7.61	61346	163.011	8.33E-02	1.66E-01	-6.44E-01	-6.23E-02	6.68E-01
112	singlet	-67.882772	7.61	61400	162.869	2.58E-02	2.89E-01	-1.65E-01	-1.65E-01	3.72E-01
113	singlet	-67.882191	7.63	61527	162.532	1.25E-02	1.98E-01	-7.83E-02	-1.46E-01	2.58E-01
114	singlet	-67.881735	7.64	61627	162.268	4.12E-03	-1.11E-01	-9.81E-02	-8.89E-04	1.48E-01
115	singlet	-67.881358	7.65	61710	162.050	1.01E-01	4.79E-01	2.89E-01	-4.77E-01	7.36E-01
116	singlet	-67.880900	7.66	61811	161.786	5.47E-02	-5.29E-01	-5.23E-02	-8.83E-02	5.39E-01
117	singlet	-67.879851	7.69	62041	161.186	1.36E-02	-7.36E-03	2.50E-01	-9.84E-02	2.69E-01
118	singlet	-67.879133	7.71	62198	160.778	9.94E-03	-7.21E-02	-8.81E-02	1.99E-01	2.29E-01
119	singlet	-67.878233	7.74	62396	160.269	3.12E-02	-6.06E-02	2.94E-01	2.73E-01	4.06E-01
120	singlet	-67.877972	7.74	62453	160.122	4.62E-03	-1.33E-01	-3.13E-02	7.55E-02	1.56E-01
121	singlet	-67.877140	7.77	62636	159.655	2.98E-03	1.18E-01	3.15E-02	2.55E-02	1.25E-01
122	singlet	-67.876977	7.77	62672	159.564	3.73E-02	-3.40E-01	9.67E-02	2.67E-01	4.43E-01
123	singlet	-67.876594	7.78	62756	159.350	8.21E-03	-1.01E-01	-2.58E-02	-1.79E-01	2.07E-01
124	singlet	-67.876420	7.79	62794	159.253	3.17E-02	2.70E-01	-1.71E-01	-2.53E-01	4.08E-01
125	singlet	-67.875135	7.82	63076	158.541	2.82E-03	-8.52E-02	-8.98E-03	-8.58E-02	1.21E-01
126	singlet	-67.874734	7.83	63164	158.320	5.88E-04	-4.82E-02	1.83E-02	-2.00E-02	5.54E-02
127	singlet	-67.874433	7.84	63230	158.155	4.93E-03	-3.32E-02	1.48E-01	-4.92E-02	1.60E-01
128	singlet	-67.874022	7.85	63320	157.930	1.55E-02	1.28E-01	1.02E-01	-2.31E-01	2.84E-01
129	singlet	-67.873711	7.86	63388	157.760	3.36E-04	7.11E-03	-3.86E-02	1.44E-02	4.18E-02
130	singlet	-67.873653	7.86	63401	157.728	1.04E-03	-4.44E-02	-5.78E-02	-8.97E-03	7.35E-02
131	singlet	-67.872970	7.88	63551	157.356	2.72E-02	-2.45E-01	2.68E-01	-9.40E-02	3.75E-01
132	singlet	-67.871333	7.92	63910	156.471	4.53E-03	-9.48E-02	-1.13E-01	-3.79E-02	1.52E-01
133	singlet	-67.870475	7.95	64098	156.012	8.85E-03	-1.48E-01	-1.51E-01	2.36E-02	2.13E-01
134	singlet	-67.870265	7.95	64145	155.900	1.30E-03	3.52E-02	3.64E-02	-6.43E-02	8.19E-02
135	singlet	-67.869955	7.96	64213	155.734	1.29E-02	4.27E-02	9.16E-02	2.37E-01	2.57E-01
136	singlet	-67.868302	8.01	64575	154.859	7.25E-03	-3.56E-02	1.41E-01	1.25E-01	1.92E-01
137	singlet	-67.868056	8.01	64629	154.730	5.54E-03	-1.12E-01	-7.37E-02	-1.00E-01	1.68E-01
138	singlet	-67.867608	8.03	64728	154.495	6.63E-03	-1.79E-01	-3.68E-02	-4.42E-03	1.83E-01
139	singlet	-67.866792	8.05	64907	154.069	1.20E-02	1.45E-01	-5.48E-02	1.92E-01	2.47E-01
140	singlet	-67.866433	8.06	64986	153.882	2.74E-02	2.05E-01	9.31E-02	-2.97E-01	3.73E-01
141	singlet	-67.865823	8.07	65119	153.566	3.23E-03	-1.27E-01	1.27E-02	3.22E-03	1.27E-01
142	singlet	-67.865462	8.08	65199	153.379	2.56E-02	1.06E-02	3.25E-01	-1.53E-01	3.59E-01
143	singlet	-67.865288	8.09	65237	153.289	2.02E-02	1.86E-02	3.58E-02	-3.17E-01	3.19E-01
144	singlet	-67.864831	8.10	65337	153.054	3.08E-03	3.07E-02	-1.13E-01	4.23E-02	1.24E-01
145	singlet	-67.864560	8.11	65397	152.915	8.21E-03	-1.99E-02	-1.51E-01	1.33E-01	2.03E-01
146	singlet	-67.864145	8.12	65488	152.702	1.02E-02	2.25E-01	-2.80E-02	9.97E-03	2.27E-01
147	singlet	-67.863568	8.14	65614	152.407	3.02E-03	3.10E-02	5.48E-02	1.05E-01	1.23E-01
148	singlet	-67.863362	8.14	65660	152.302	1.65E-02	-7.23E-02	-2.78E-01	-2.40E-02	2.88E-01
149	singlet	-67.862837	8.15	65775	152.035	2.60E-02	-1.27E-01	-1.65E-02	3.37E-01	3.60E-01
150	singlet	-67.862151	8.17	65925	151.688	3.21E-02	1.73E-01	-3.16E-01	1.74E-01	4.00E-01
151	singlet	-67.861505	8.19	66067	151.363	1.13E-02	-8.17E-02	-7.30E-02	2.11E-01	2.38E-01
152	singlet	-67.861364	8.20	66098	151.292	1.99E-02	1.18E-01	1.30E-01	2.61E-01	3.14E-01
153	singlet	-67.861199	8.20	66134	151.209	3.57E-02	1.42E-01	3.96E-01	2.26E-02	4.22E-01
154	singlet	-67.860815	8.21	66219	151.016	2.67E-02	2.14E-01	-1.85E-02	2.94E-01	3.64E-01
155	singlet	-67.860363	8.22	66318	150.791	2.65E-02	2.35E-02	1.55E-01	-3.27E-01	3.63E-01
156	singlet	-67.859502	8.25	66507	150.362	2.27E-02	1.36E-01	-2.89E-01	1.01E-01	3.35E-01
157	singlet	-67.858673	8.27	66689	149.952	2.06E-02	-8.83E-02	-2.82E-01	-1.20E-01	3.19E-01
158	singlet	-67.858406	8.28	66747	149.820	1.46E-01	-7.90E-01	-3.12E-01	-2.06E-02	8.50E-01
159	singlet	-67.858004	8.29	66836	149.622	1.03E-02	-8.13E-02	2.02E-01	-5.96E-02	2.26E-01
160	singlet	-67.857404	8.30	66967	149.328	9.19E-03	1.19E-01	-1.53E-01	-8.60E-02	2.12E-01
161	singlet	-67.856616	8.32	67140	148.944	1.46E-02	-2.38E-01	-2.34E-03	1.22E-01	2.67E-01
162	singlet	-67.856372	8.33	67194	148.825	1.26E-02	-4.56E-02	2.33E-01	7.21E-02	2.48E-01
163	singlet	-67.856032	8.34	67268	148.660	1.28E-02	-1.17E-02	1.83E-01	1.71E-01	2.51E-01
164	singlet	-67.855079	8.37	67478	148.199	3.39E-03	-1.17E-01	-8.09E-03	5.15E-02	1.28E-01
165	singlet	-67.854453	8.38	67615	147.898	1.47E-02	2.43E-01	9.01E-02	-6.39E-02	2.67E-01
166	singlet	-67.854077	8.39	67698	147.717	1.09E-02	1.67E-01	1.52E-01	-4.46E-02	2.30E-01
167	singlet	-67.853939	8.40	67728	147.652	5.71E-03	5.16E-02	1.13E-01	-1.10E-01	1.66E-01
168	singlet	-67.852983	8.42	67938	147.195	1.53E-02	-2.41E-02	2.42E-01	-1.22E-01	2.73E-01
169	singlet	-67.852896	8.43	67957	147.154	4.30E-03	-6.04E-02	1.29E-01	-2.15E-02	1.44E-01
170	singlet	-67.852050	8.45	68142	146.753	1.74E-02	2.78E-01	7.94E-02	-2.07E-02	2.90E-01
171	singlet	-67.851826	8.45	68191	146.647	5.39E-03	-1.03E-01	-1.31E-02	1.23E-01	1.61E-01
172	singlet	-67.851764	8.46	68205	146.618	6.37E-03	-9.56E-02	4.06E-03	-1.47E-01	1.75E-01
173	singlet	-67.851538	8.46	68255	146.511	1.69E-03	1.72E-02	2.38E-02	8.54E-02	9.03E-02
174	singlet	-67.851174	8.47	68335	146.340	1.59E-02	8.05E-02	2.60E-01	5.12E-02	2.77E-01
175	singlet	-67.850798	8.48	68417	146.164	5.51E-03	-1.32E-01	-9.45E-02	8.64E-03	1.62E-01
176	singlet	-67.850624	8.49	68455	146.082	7.38E-03	-3.64E-02	1.82E-01	-3.00E-02	1.88E-01
177	singlet	-67.850012	8.50	68590	145.796	5.95E-03	1.16E-01	-1.15E-01	3.85E-02	1.68E-01
178	singlet	-67.849345	8.52	68736	145.486	1.10E-02	-1.20E-01	1.87E-01	5.57E-02	2.29E-01
179	singlet	-67.848650	8.54	68888	145.164	6.28E-03	1.35E-01	8.32E-02	6.95E-02	1.73E-01
180	singlet	-67.848603	8.54	68899	145.142	3.38E-04	9.11E-03	-3.78E-02	-9.91E-03	4.02E-02
181	singlet	-67.848248	8.55	68977	144.978	1.14E-02	-1.78E-01	-1.16E-02	-1.51E-01	2.34E-01
182	singlet	-67.847807	8.56	69074	144.775	2.41E-03	-1.04E-01	-8.08E-03	2.13E-02	1.07E-01
183	singlet	-67.847095	8.58	69230	144.448	2.88E-03	1.68E-02	7.54E-02	8.79E-02	1.17E-01
184	singlet	-67.845990	8.61	69472	143.944	1.21E-02	1.16E-01	5.47E-02	-2.02E-01	2.39E-01
185	singlet	-67.845744	8.62	69526	143.832	6.95E-03	1.79E-01	-1.50E-02	2.31E-02	1.81E-01
186	singlet	-67.845652	8.62	69546	143.790	1.23E-02	-2.26E-01	8.04E-02	-2.93E-02	2.41E-01
187	singlet	-67.845431	8.63	69595	143.690	5.94E-03	-1.67E-01	2.89E-03	-6.55E-03	1.67E-01
188	singlet	-67.844318	8.66	69839	143.187	1.32E-02	2.04E-01	-1.21E-01	-7.89E-02	2.50E-01
189	singlet	-67.844073	8.67	69893	143.077	2.08E-02	7.47E-02	-2.42E-01	-1.84E-01	3.13E-01
190	singlet	-67.843992	8.67	69911	143.041	3.49E-02	4.02E-01	-3.73E-02	3.40E-02	4.05E-01
191	singlet	-67.843504	8.68	70018	142.822	1.76E-03	-7.48E-02	3.20E-02	4.06E-02	9.10E-02
192	singlet	-67.843331	8.69	70056	142.745	1.56E-02	-1.73E-01	1.39E-01	1.54E-01	2.70E-01
193	singlet	-67.842930	8.70	70144	142.566	2.79E-03	-7.38E-02	5.03E-02	-7.16E-02	1.14E-01
194	singlet	-67.842263	8.71	70290	142.269	1.53E-02	-2.64E-01	-2.77E-02	3.18E-02	2.68E-01
195	singlet	-67.842056	8.72	70336	142.177	2.21E-02	-2.56E-01	1.75E-01	8.51E-02	3.21E-01
196	singlet	-67.841658	8.73	70423	142.000	1.13E-02	-3.05E-02	2.09E-01	9.04E-02	2.30E-01
197	singlet	-67.841187	8.74	70527	141.792	1.95E-03	-8.59E-04	-9.31E-02	-2.09E-02	9.54E-02
198	singlet	-67.840701	8.76	70633	141.578	6.41E-03	-3.47E-02	1.52E-01	7.44E-02	1.72E-01
199	singlet	-67.840374	8.77	70705	141.434	2.21E-02	-1.88E-01	3.22E-02	2.57E-01	3.21E-01
200	singlet	-67.840263	8.77	70729	141.386	1.22E-02	-1.56E-01	1.79E-01	3.61E-03	2.38E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.42Osc. strength : 1.11E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-12.9729	97a	-8.5519	77.81
95a	-12.9729	98a	-8.2377	1.02
95a	-12.9729	99a	-7.9176	17.41
95a	-12.9729	100a	-7.6797	2.83

2 singlet∆E (eV): 3.45Osc. strength : 2.64E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-12.8203	98a	-8.2377	6.13
96a	-12.8203	99a	-7.9176	22.42
96a	-12.8203	100a	-7.6797	69.02

3 singlet∆E (eV): 3.46Osc. strength : 4.26E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-12.9729	97a	-8.5519	18.16
95a	-12.9729	98a	-8.2377	4.86
95a	-12.9729	99a	-7.9176	66.22
95a	-12.9729	100a	-7.6797	8.57

4 singlet∆E (eV): 3.53Osc. strength : 1.42E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-12.8203	97a	-8.5519	34.67
96a	-12.8203	98a	-8.2377	59.32
96a	-12.8203	100a	-7.6797	5.41

5 singlet∆E (eV): 3.65Osc. strength : 1.81E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-13.7066	97a	-8.5519	1.35
93a	-13.2858	97a	-8.5519	34.87
93a	-13.2858	98a	-8.2377	3.13
94a	-13.0485	97a	-8.5519	58.09

6 singlet∆E (eV): 3.77Osc. strength : 1.21E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-13.2858	97a	-8.5519	27.41
93a	-13.2858	98a	-8.2377	4.83
94a	-13.0485	97a	-8.5519	10.09
94a	-13.0485	98a	-8.2377	54.4

7 singlet∆E (eV): 3.83Osc. strength : 1.55E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-12.8203	97a	-8.5519	64.83
96a	-12.8203	98a	-8.2377	33.98

8 singlet∆E (eV): 3.98Osc. strength : 3.89E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-13.2858	97a	-8.5519	31.27
93a	-13.2858	98a	-8.2377	5.43
94a	-13.0485	97a	-8.5519	29.31
94a	-13.0485	98a	-8.2377	31.12

9 singlet∆E (eV): 4.23Osc. strength : 3.28E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-12.9729	97a	-8.5519	3.57
95a	-12.9729	98a	-8.2377	93.12
95a	-12.9729	99a	-7.9176	2.31

10 singlet∆E (eV): 4.29Osc. strength : 7.32E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-13.7604	97a	-8.5519	2.69
92a	-13.7066	97a	-8.5519	53.52
93a	-13.2858	97a	-8.5519	4.48
93a	-13.2858	98a	-8.2377	32.43
94a	-13.0485	98a	-8.2377	5.6

11 singlet∆E (eV): 4.34Osc. strength : 2.34E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-13.7604	97a	-8.5519	1.31
92a	-13.7066	97a	-8.5519	38.41
92a	-13.7066	98a	-8.2377	1.43
93a	-13.2858	98a	-8.2377	51.27
94a	-13.0485	98a	-8.2377	5.71

12 singlet∆E (eV): 4.41Osc. strength : 3.12E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-13.7604	97a	-8.5519	95.32
92a	-13.7066	97a	-8.5519	4.18

13 singlet∆E (eV): 4.50Osc. strength : 9.00E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-12.8203	99a	-7.9176	76.7
96a	-12.8203	100a	-7.6797	22.57

14 singlet∆E (eV): 4.62Osc. strength : 1.50E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-13.2858	99a	-7.9176	4.2
93a	-13.2858	100a	-7.6797	1.14
94a	-13.0485	99a	-7.9176	87.74
94a	-13.0485	100a	-7.6797	3.24

15 singlet∆E (eV): 4.72Osc. strength : 3.29E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-13.7604	98a	-8.2377	11.35
92a	-13.7066	98a	-8.2377	85.41

16 singlet∆E (eV): 4.74Osc. strength : 1.55E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-13.7604	98a	-8.2377	87.59
92a	-13.7066	98a	-8.2377	11.72

17 singlet∆E (eV): 4.82Osc. strength : 1.24E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-12.9729	99a	-7.9176	11.81
95a	-12.9729	100a	-7.6797	87.68

18 singlet∆E (eV): 4.88Osc. strength : 2.42E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-13.7066	99a	-7.9176	3.64
93a	-13.2858	99a	-7.9176	36.56
93a	-13.2858	100a	-7.6797	12.36
94a	-13.0485	99a	-7.9176	3.67
94a	-13.0485	100a	-7.6797	40.73

19 singlet∆E (eV): 5.04Osc. strength : 1.17E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-13.7604	101a	-7.0103	1.07
92a	-13.7066	99a	-7.9176	41.11
92a	-13.7066	100a	-7.6797	2.21
93a	-13.2858	99a	-7.9176	15.65
93a	-13.2858	100a	-7.6797	25.8
94a	-13.0485	100a	-7.6797	9.15

20 singlet∆E (eV): 5.19Osc. strength : 1.58E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-13.7604	99a	-7.9176	62.49
92a	-13.7066	99a	-7.9176	6.63
93a	-13.2858	100a	-7.6797	14.58
94a	-13.0485	100a	-7.6797	6.48
96a	-12.8203	101a	-7.0103	4.65

21 singlet∆E (eV): 5.21Osc. strength : 2.61E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-13.7604	99a	-7.9176	32.52
92a	-13.7066	99a	-7.9176	1.26
93a	-13.2858	100a	-7.6797	24.09
94a	-13.0485	100a	-7.6797	8.34
94a	-13.0485	101a	-7.0103	6.15
96a	-12.8203	101a	-7.0103	19.92
96a	-12.8203	103a	-6.6038	1.35

22 singlet∆E (eV): 5.26Osc. strength : 2.13E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-13.7604	99a	-7.9176	1.38
92a	-13.7066	99a	-7.9176	18.23
92a	-13.7066	100a	-7.6797	2.85
93a	-13.2858	99a	-7.9176	4.47
93a	-13.2858	100a	-7.6797	8.53
94a	-13.0485	99a	-7.9176	1.31
94a	-13.0485	101a	-7.0103	2.98
95a	-12.9729	101a	-7.0103	1.79
96a	-12.8203	101a	-7.0103	51.83
96a	-12.8203	103a	-6.6038	1.96

23 singlet∆E (eV): 5.28Osc. strength : 1.85E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-13.7604	100a	-7.6797	2.65
92a	-13.7066	99a	-7.9176	17.14
92a	-13.7066	100a	-7.6797	7.05
93a	-13.2858	99a	-7.9176	12.86
94a	-13.0485	100a	-7.6797	6.12
94a	-13.0485	101a	-7.0103	27.55
95a	-12.9729	101a	-7.0103	8.07
96a	-12.8203	101a	-7.0103	11.88

24 singlet∆E (eV): 5.32Osc. strength : 1.18E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-13.7604	101a	-7.0103	1.2
92a	-13.7066	99a	-7.9176	2.35
92a	-13.7066	100a	-7.6797	18.24
92a	-13.7066	102a	-6.6727	1.94
93a	-13.2858	99a	-7.9176	2.41
93a	-13.2858	100a	-7.6797	7.52
94a	-13.0485	100a	-7.6797	5.52
94a	-13.0485	101a	-7.0103	44.9
94a	-13.0485	102a	-6.6727	1.16
94a	-13.0485	103a	-6.6038	2.9

25 singlet∆E (eV): 5.38Osc. strength : 2.16E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-13.7604	100a	-7.6797	17.33
91a	-13.7604	101a	-7.0103	10.73
91a	-13.7604	102a	-6.6727	1.43
91a	-13.7604	103a	-6.6038	2.86
92a	-13.7066	100a	-7.6797	19.15
92a	-13.7066	102a	-6.6727	7.56
93a	-13.2858	99a	-7.9176	1.7
93a	-13.2858	102a	-6.6727	1.39
94a	-13.0485	100a	-7.6797	2.41
94a	-13.0485	101a	-7.0103	9.02

26 singlet∆E (eV): 5.42Osc. strength : 5.43E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-13.7604	100a	-7.6797	34.33
92a	-13.7066	102a	-6.6727	1.46
94a	-13.0485	101a	-7.0103	1.05
95a	-12.9729	101a	-7.0103	54.69

27 singlet∆E (eV): 5.47Osc. strength : 2.00E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-14.8023	97a	-8.5519	94.65
90a	-14.8023	98a	-8.2377	1.24

28 singlet∆E (eV): 5.49Osc. strength : 7.04E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-13.7604	100a	-7.6797	40.08
91a	-13.7604	101a	-7.0103	13.08
91a	-13.7604	103a	-6.6038	1.32
92a	-13.7066	99a	-7.9176	1.14
92a	-13.7066	102a	-6.6727	4.01
93a	-13.2858	99a	-7.9176	5.28
93a	-13.2858	101a	-7.0103	7.12
94a	-13.0485	100a	-7.6797	4.17
94a	-13.0485	102a	-6.6727	1.86
94a	-13.0485	103a	-6.6038	1.43

29 singlet∆E (eV): 5.50Osc. strength : 7.57E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-13.7604	101a	-7.0103	4.78
92a	-13.7066	99a	-7.9176	4.16
92a	-13.7066	100a	-7.6797	41.28
92a	-13.7066	101a	-7.0103	2.51
92a	-13.7066	102a	-6.6727	4.85
93a	-13.2858	99a	-7.9176	4.64
93a	-13.2858	101a	-7.0103	12.71
93a	-13.2858	102a	-6.6727	2.44
94a	-13.0485	100a	-7.6797	3.05
94a	-13.0485	102a	-6.6727	9.14

30 singlet∆E (eV): 5.56Osc. strength : 1.75E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-13.7604	100a	-7.6797	1.43
91a	-13.7604	101a	-7.0103	4.1
92a	-13.7066	100a	-7.6797	4.71
92a	-13.7066	101a	-7.0103	1.98
92a	-13.7066	102a	-6.6727	2.13
93a	-13.2858	101a	-7.0103	72.93
93a	-13.2858	102a	-6.6727	1
93a	-13.2858	103a	-6.6038	2.31
94a	-13.0485	102a	-6.6727	4.56

31 singlet∆E (eV): 5.59Osc. strength : 1.01E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-12.8203	101a	-7.0103	3.62
96a	-12.8203	102a	-6.6727	6.15
96a	-12.8203	103a	-6.6038	83.19
96a	-12.8203	105a	-5.7791	1.86
96a	-12.8203	106a	-5.5471	1.32

32 singlet∆E (eV): 5.66Osc. strength : 1.16E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-12.8203	102a	-6.6727	92.14
96a	-12.8203	103a	-6.6038	6

33 singlet∆E (eV): 5.68Osc. strength : 1.02E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-15.1252	97a	-8.5519	1.03
94a	-13.0485	101a	-7.0103	4.72
94a	-13.0485	102a	-6.6727	2.85
94a	-13.0485	103a	-6.6038	80.32
95a	-12.9729	103a	-6.6038	3.14

34 singlet∆E (eV): 5.74Osc. strength : 5.95E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-13.0485	103a	-6.6038	2.35
95a	-12.9729	101a	-7.0103	1.72
95a	-12.9729	102a	-6.6727	25.22
95a	-12.9729	103a	-6.6038	63.44
95a	-12.9729	104a	-6.0772	3.91

35 singlet∆E (eV): 5.79Osc. strength : 8.97E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-15.1252	97a	-8.5519	1.34
91a	-13.7604	101a	-7.0103	5.57
92a	-13.7066	102a	-6.6727	6.32
93a	-13.2858	102a	-6.6727	8.41
94a	-13.0485	102a	-6.6727	54.22
94a	-13.0485	103a	-6.6038	1.61
95a	-12.9729	102a	-6.6727	11.42
95a	-12.9729	103a	-6.6038	3.82

36 singlet∆E (eV): 5.80Osc. strength : 6.67E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-13.0485	102a	-6.6727	13.7
94a	-13.0485	103a	-6.6038	1.29
95a	-12.9729	102a	-6.6727	60.83
95a	-12.9729	103a	-6.6038	18.04
95a	-12.9729	104a	-6.0772	1.83

37 singlet∆E (eV): 5.88Osc. strength : 5.43E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-16.2900	99a	-7.9176	1.42
89a	-15.1252	97a	-8.5519	45.58
89a	-15.1252	98a	-8.2377	11.54
90a	-14.8023	98a	-8.2377	24.96
90a	-14.8023	100a	-7.6797	1.12
93a	-13.2858	102a	-6.6727	3.27
94a	-13.0485	102a	-6.6727	1.07
95a	-12.9729	103a	-6.6038	1.26

38 singlet∆E (eV): 5.91Osc. strength : 7.28E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-14.8023	98a	-8.2377	3.32
92a	-13.7066	101a	-7.0103	3.46
93a	-13.2858	101a	-7.0103	2.08
93a	-13.2858	102a	-6.6727	1.31
93a	-13.2858	103a	-6.6038	78.97
93a	-13.2858	104a	-6.0772	1.15
94a	-13.0485	104a	-6.0772	2.29
94a	-13.0485	105a	-5.7791	1.14
95a	-12.9729	104a	-6.0772	1.01

39 singlet∆E (eV): 5.99Osc. strength : 5.46E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-15.1252	97a	-8.5519	5.1
90a	-14.8023	98a	-8.2377	11.29
91a	-13.7604	101a	-7.0103	1.21
91a	-13.7604	102a	-6.6727	6.44
92a	-13.7066	101a	-7.0103	44.65
92a	-13.7066	103a	-6.6038	4.56
93a	-13.2858	102a	-6.6727	15.54

40 singlet∆E (eV): 6.00Osc. strength : 7.07E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-16.0015	100a	-7.6797	1.74
89a	-15.1252	97a	-8.5519	6.92
90a	-14.8023	98a	-8.2377	27.06
90a	-14.8023	100a	-7.6797	1.74
92a	-13.7066	101a	-7.0103	1.74
92a	-13.7066	102a	-6.6727	2.3
93a	-13.2858	102a	-6.6727	24.77
93a	-13.2858	103a	-6.6038	7.7
94a	-13.0485	102a	-6.6727	1.05
95a	-12.9729	103a	-6.6038	1.42

41 singlet∆E (eV): 6.03Osc. strength : 5.40E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-15.1252	97a	-8.5519	5.12
89a	-15.1252	98a	-8.2377	24.45
89a	-15.1252	99a	-7.9176	1.07
90a	-14.8023	98a	-8.2377	8.54
91a	-13.7604	101a	-7.0103	1.68
92a	-13.7066	101a	-7.0103	8.93
92a	-13.7066	102a	-6.6727	2.4
92a	-13.7066	103a	-6.6038	1.79
93a	-13.2858	102a	-6.6727	4.78
95a	-12.9729	103a	-6.6038	1.82

42 singlet∆E (eV): 6.06Osc. strength : 2.98E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-15.1252	98a	-8.2377	4.93
89a	-15.1252	99a	-7.9176	1.25
91a	-13.7604	101a	-7.0103	3.48
92a	-13.7066	101a	-7.0103	6.7
92a	-13.7066	102a	-6.6727	7.36
92a	-13.7066	103a	-6.6038	1.36
93a	-13.2858	102a	-6.6727	24.22
93a	-13.2858	104a	-6.0772	1.53
95a	-12.9729	103a	-6.6038	2.69
95a	-12.9729	104a	-6.0772	34.75

43 singlet∆E (eV): 6.12Osc. strength : 1.19E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-16.2900	99a	-7.9176	4.1
89a	-15.1252	97a	-8.5519	18.13
89a	-15.1252	98a	-8.2377	52.52
90a	-14.8023	99a	-7.9176	3.21
92a	-13.7066	101a	-7.0103	2.54
92a	-13.7066	102a	-6.6727	2.05
93a	-13.2858	102a	-6.6727	4.95
95a	-12.9729	104a	-6.0772	1.72

44 singlet∆E (eV): 6.15Osc. strength : 1.85E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-15.1252	97a	-8.5519	1.12
89a	-15.1252	98a	-8.2377	1.43
90a	-14.8023	99a	-7.9176	24.41
90a	-14.8023	100a	-7.6797	3.62
96a	-12.8203	103a	-6.6038	2.56
96a	-12.8203	104a	-6.0772	8.77
96a	-12.8203	105a	-5.7791	40.36
96a	-12.8203	106a	-5.5471	6.8
96a	-12.8203	107a	-5.3698	2.73
96a	-12.8203	109a	-4.9019	1.5

45 singlet∆E (eV): 6.18Osc. strength : 2.42E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-14.8023	99a	-7.9176	3.42
92a	-13.7066	101a	-7.0103	1.04
93a	-13.2858	103a	-6.6038	2.99
93a	-13.2858	104a	-6.0772	30.93
93a	-13.2858	107a	-5.3698	2.22
94a	-13.0485	104a	-6.0772	45.46
96a	-12.8203	105a	-5.7791	4.55
96a	-12.8203	106a	-5.5471	1.39

46 singlet∆E (eV): 6.20Osc. strength : 4.28E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-14.8023	98a	-8.2377	2.09
90a	-14.8023	99a	-7.9176	58.84
93a	-13.2858	104a	-6.0772	2.84
94a	-13.0485	104a	-6.0772	4.13
96a	-12.8203	105a	-5.7791	15.86
96a	-12.8203	106a	-5.5471	5.45

47 singlet∆E (eV): 6.24Osc. strength : 1.58E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-13.7604	101a	-7.0103	21.71
91a	-13.7604	103a	-6.6038	61.1
92a	-13.7066	102a	-6.6727	6.38
92a	-13.7066	103a	-6.6038	5.68

48 singlet∆E (eV): 6.28Osc. strength : 1.43E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-14.8023	99a	-7.9176	1.03
96a	-12.8203	104a	-6.0772	83.98
96a	-12.8203	105a	-5.7791	8.2
96a	-12.8203	106a	-5.5471	2.43

49 singlet∆E (eV): 6.34Osc. strength : 1.05E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-15.1252	99a	-7.9176	9.77
90a	-14.8023	100a	-7.6797	2.21
91a	-13.7604	102a	-6.6727	22.17
91a	-13.7604	103a	-6.6038	4.85
92a	-13.7066	101a	-7.0103	1.23
92a	-13.7066	103a	-6.6038	49.59
94a	-13.0485	105a	-5.7791	1.52

50 singlet∆E (eV): 6.37Osc. strength : 4.99E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-14.8023	99a	-7.9176	1.61
90a	-14.8023	100a	-7.6797	2.31
93a	-13.2858	103a	-6.6038	1.42
93a	-13.2858	104a	-6.0772	2.47
93a	-13.2858	105a	-5.7791	7.31
93a	-13.2858	106a	-5.5471	1.46
94a	-13.0485	104a	-6.0772	1.8
94a	-13.0485	105a	-5.7791	62.88
94a	-13.0485	106a	-5.5471	7.67
94a	-13.0485	107a	-5.3698	2.37

51 singlet∆E (eV): 6.41Osc. strength : 8.49E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-15.1252	99a	-7.9176	2.4
90a	-14.8023	98a	-8.2377	4.3
90a	-14.8023	99a	-7.9176	1.74
90a	-14.8023	100a	-7.6797	64.78
91a	-13.7604	102a	-6.6727	1.16
92a	-13.7066	103a	-6.6038	3.4
94a	-13.0485	105a	-5.7791	1.81
96a	-12.8203	104a	-6.0772	1.68
96a	-12.8203	106a	-5.5471	8.67

52 singlet∆E (eV): 6.46Osc. strength : 1.41E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-15.1252	99a	-7.9176	5.4
92a	-13.7066	103a	-6.6038	1.58
93a	-13.2858	104a	-6.0772	40.67
94a	-13.0485	104a	-6.0772	30.54
94a	-13.0485	105a	-5.7791	2.64
94a	-13.0485	106a	-5.5471	3.94
94a	-13.0485	107a	-5.3698	5.27
96a	-12.8203	106a	-5.5471	2.15

53 singlet∆E (eV): 6.47Osc. strength : 3.77E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-15.1252	99a	-7.9176	59.19
90a	-14.8023	100a	-7.6797	1.79
91a	-13.7604	102a	-6.6727	1.11
92a	-13.7066	103a	-6.6038	4.9
93a	-13.2858	104a	-6.0772	1.62
94a	-13.0485	104a	-6.0772	2.82
96a	-12.8203	105a	-5.7791	3.58
96a	-12.8203	106a	-5.5471	12.63

54 singlet∆E (eV): 6.47Osc. strength : 2.04E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-15.1252	99a	-7.9176	7.64
90a	-14.8023	100a	-7.6797	9.97
93a	-13.2858	104a	-6.0772	3.21
94a	-13.0485	104a	-6.0772	3.07
94a	-13.0485	105a	-5.7791	2.16
96a	-12.8203	105a	-5.7791	16.22
96a	-12.8203	106a	-5.5471	47.17
96a	-12.8203	110a	-4.8428	1.42
96a	-12.8203	112a	-4.7325	1.85

55 singlet∆E (eV): 6.59Osc. strength : 2.79E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-15.9129	97a	-8.5519	94.82
94a	-13.0485	106a	-5.5471	2.68

56 singlet∆E (eV): 6.62Osc. strength : 1.00E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-16.0015	97a	-8.5519	2.79
88a	-15.9129	97a	-8.5519	3.59
92a	-13.7066	103a	-6.6038	2.24
93a	-13.2858	106a	-5.5471	3.56
94a	-13.0485	105a	-5.7791	12.05
94a	-13.0485	106a	-5.5471	62.84

57 singlet∆E (eV): 6.69Osc. strength : 1.78E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-15.1252	99a	-7.9176	1.03
94a	-13.0485	105a	-5.7791	1.14
95a	-12.9729	104a	-6.0772	2.33
95a	-12.9729	105a	-5.7791	65.35
95a	-12.9729	106a	-5.5471	3.29
95a	-12.9729	107a	-5.3698	5.77
95a	-12.9729	108a	-5.2365	14.77

58 singlet∆E (eV): 6.70Osc. strength : 1.63E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-16.0015	97a	-8.5519	92.19
89a	-15.1252	100a	-7.6797	1.18
94a	-13.0485	106a	-5.5471	1.86

59 singlet∆E (eV): 6.73Osc. strength : 3.01E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-15.1252	99a	-7.9176	2.06
89a	-15.1252	100a	-7.6797	88.84

60 singlet∆E (eV): 6.75Osc. strength : 3.86E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-16.2900	97a	-8.5519	1.04
89a	-15.1252	100a	-7.6797	1.1
91a	-13.7604	102a	-6.6727	9.37
91a	-13.7604	104a	-6.0772	7.98
92a	-13.7066	101a	-7.0103	2.42
92a	-13.7066	103a	-6.6038	1.14
92a	-13.7066	104a	-6.0772	35.59
92a	-13.7066	105a	-5.7791	1.97
93a	-13.2858	104a	-6.0772	3.59
93a	-13.2858	105a	-5.7791	10.65

61 singlet∆E (eV): 6.77Osc. strength : 1.65E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-12.8203	104a	-6.0772	2.26
96a	-12.8203	106a	-5.5471	1.6
96a	-12.8203	107a	-5.3698	79.67
96a	-12.8203	108a	-5.2365	1.11
96a	-12.8203	109a	-4.9019	3.89
96a	-12.8203	112a	-4.7325	4.04

62 singlet∆E (eV): 6.81Osc. strength : 1.65E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-16.1290	97a	-8.5519	88.16
90a	-14.8023	101a	-7.0103	1.19
93a	-13.2858	105a	-5.7791	2.76
94a	-13.0485	108a	-5.2365	1.22

63 singlet∆E (eV): 6.83Osc. strength : 1.07E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-14.8023	101a	-7.0103	46.9
90a	-14.8023	103a	-6.6038	2.72
91a	-13.7604	104a	-6.0772	11.75
92a	-13.7066	102a	-6.6727	1.21
92a	-13.7066	103a	-6.6038	1.68
93a	-13.2858	105a	-5.7791	13.59
93a	-13.2858	108a	-5.2365	1.67
94a	-13.0485	105a	-5.7791	1.66
94a	-13.0485	108a	-5.2365	3.24

64 singlet∆E (eV): 6.84Osc. strength : 3.54E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-14.8023	101a	-7.0103	20.75
91a	-13.7604	104a	-6.0772	5.09
93a	-13.2858	105a	-5.7791	6.24
94a	-13.0485	107a	-5.3698	1.94
95a	-12.9729	104a	-6.0772	2.76
95a	-12.9729	105a	-5.7791	9.9
95a	-12.9729	107a	-5.3698	32.4
95a	-12.9729	108a	-5.2365	1.69
95a	-12.9729	109a	-4.9019	2.39
95a	-12.9729	110a	-4.8428	1.82

65 singlet∆E (eV): 6.84Osc. strength : 1.16E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-16.1290	97a	-8.5519	4.33
90a	-14.8023	101a	-7.0103	18.02
91a	-13.7604	104a	-6.0772	6.91
92a	-13.7066	103a	-6.6038	1.08
93a	-13.2858	105a	-5.7791	11.64
93a	-13.2858	108a	-5.2365	1.3
94a	-13.0485	107a	-5.3698	2.05
94a	-13.0485	108a	-5.2365	1.43
95a	-12.9729	104a	-6.0772	2.71
95a	-12.9729	105a	-5.7791	8.17

66 singlet∆E (eV): 6.88Osc. strength : 6.28E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-16.2900	97a	-8.5519	2.11
86a	-16.1290	97a	-8.5519	1.19
88a	-15.9129	98a	-8.2377	1.2
90a	-14.8023	101a	-7.0103	1.29
91a	-13.7604	104a	-6.0772	11.49
92a	-13.7066	104a	-6.0772	31.89
93a	-13.2858	105a	-5.7791	3.63
93a	-13.2858	107a	-5.3698	1.71
94a	-13.0485	104a	-6.0772	1.19
94a	-13.0485	105a	-5.7791	2

67 singlet∆E (eV): 6.88Osc. strength : 8.37E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-13.7604	104a	-6.0772	1.88
92a	-13.7066	104a	-6.0772	3.49
93a	-13.2858	105a	-5.7791	2.67
95a	-12.9729	105a	-5.7791	8.85
95a	-12.9729	106a	-5.5471	25.92
95a	-12.9729	107a	-5.3698	14.51
95a	-12.9729	108a	-5.2365	35.43
95a	-12.9729	110a	-4.8428	1.48
95a	-12.9729	114a	-4.5061	1.01

68 singlet∆E (eV): 6.88Osc. strength : 1.34E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-12.9729	106a	-5.5471	57.57
95a	-12.9729	108a	-5.2365	31.36
95a	-12.9729	111a	-4.7791	5.56

69 singlet∆E (eV): 6.89Osc. strength : 1.82E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-16.1290	97a	-8.5519	1.27
87a	-16.0015	98a	-8.2377	1.77
88a	-15.9129	98a	-8.2377	3.66
91a	-13.7604	104a	-6.0772	17.22
92a	-13.7066	104a	-6.0772	3.77
93a	-13.2858	104a	-6.0772	3.29
93a	-13.2858	105a	-5.7791	15.56
93a	-13.2858	106a	-5.5471	1.55
94a	-13.0485	107a	-5.3698	30.89
94a	-13.0485	108a	-5.2365	2.93

70 singlet∆E (eV): 6.92Osc. strength : 3.59E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-16.0015	98a	-8.2377	7.47
88a	-15.9129	98a	-8.2377	85.76
94a	-13.0485	107a	-5.3698	2.36

71 singlet∆E (eV): 6.97Osc. strength : 9.08E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-16.2900	97a	-8.5519	31.06
85a	-16.2900	99a	-7.9176	1.3
91a	-13.7604	104a	-6.0772	4.02
92a	-13.7066	105a	-5.7791	1.99
93a	-13.2858	105a	-5.7791	1.28
93a	-13.2858	106a	-5.5471	12.4
93a	-13.2858	107a	-5.3698	1.12
93a	-13.2858	108a	-5.2365	15.02
94a	-13.0485	106a	-5.5471	1.03
94a	-13.0485	107a	-5.3698	1.92

72 singlet∆E (eV): 7.00Osc. strength : 1.34E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-16.2900	97a	-8.5519	6.18
87a	-16.0015	98a	-8.2377	1.57
89a	-15.1252	101a	-7.0103	1.06
92a	-13.7066	104a	-6.0772	3.82
92a	-13.7066	105a	-5.7791	6.38
92a	-13.7066	107a	-5.3698	1.66
93a	-13.2858	104a	-6.0772	1.22
93a	-13.2858	105a	-5.7791	3.46
93a	-13.2858	106a	-5.5471	10.37
93a	-13.2858	107a	-5.3698	20.82

73 singlet∆E (eV): 7.02Osc. strength : 6.70E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-16.2900	97a	-8.5519	1.01
86a	-16.1290	98a	-8.2377	2.59
87a	-16.0015	98a	-8.2377	49.72
88a	-15.9129	98a	-8.2377	2.33
93a	-13.2858	105a	-5.7791	5.13
93a	-13.2858	106a	-5.5471	5.5
93a	-13.2858	109a	-4.9019	1.21
94a	-13.0485	106a	-5.5471	1.96
94a	-13.0485	107a	-5.3698	3.38
96a	-12.8203	108a	-5.2365	7.17

74 singlet∆E (eV): 7.03Osc. strength : 1.54E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-16.2900	97a	-8.5519	4.84
87a	-16.0015	98a	-8.2377	2.18
91a	-13.7604	104a	-6.0772	1.14
92a	-13.7066	106a	-5.5471	1.7
93a	-13.2858	105a	-5.7791	2.15
93a	-13.2858	106a	-5.5471	41.35
93a	-13.2858	107a	-5.3698	12.86
94a	-13.0485	106a	-5.5471	3.3
94a	-13.0485	110a	-4.8428	2.14
96a	-12.8203	108a	-5.2365	9.45

75 singlet∆E (eV): 7.04Osc. strength : 2.35E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-16.1290	98a	-8.2377	1.78
87a	-16.0015	98a	-8.2377	18.01
88a	-15.9129	98a	-8.2377	1.04
93a	-13.2858	106a	-5.5471	4.14
93a	-13.2858	107a	-5.3698	3.94
96a	-12.8203	105a	-5.7791	2.09
96a	-12.8203	108a	-5.2365	36.72
96a	-12.8203	109a	-4.9019	14.45
96a	-12.8203	112a	-4.7325	4.1
96a	-12.8203	113a	-4.6197	4.15

76 singlet∆E (eV): 7.06Osc. strength : 2.32E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-16.2900	97a	-8.5519	21.06
86a	-16.1290	98a	-8.2377	2.23
91a	-13.7604	104a	-6.0772	3.62
92a	-13.7066	104a	-6.0772	1.46
92a	-13.7066	105a	-5.7791	2.66
92a	-13.7066	106a	-5.5471	2.24
93a	-13.2858	107a	-5.3698	23.18
93a	-13.2858	108a	-5.2365	5.18
93a	-13.2858	112a	-4.7325	1.03
93a	-13.2858	113a	-4.6197	1.04

77 singlet∆E (eV): 7.12Osc. strength : 1.37E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-16.2900	97a	-8.5519	1.57
86a	-16.1290	98a	-8.2377	44.48
86a	-16.1290	100a	-7.6797	1.66
87a	-16.0015	99a	-7.9176	2.36
87a	-16.0015	100a	-7.6797	3.49
88a	-15.9129	100a	-7.6797	1.12
89a	-15.1252	101a	-7.0103	3.24
90a	-14.8023	103a	-6.6038	1.56
91a	-13.7604	102a	-6.6727	1.26
91a	-13.7604	105a	-5.7791	1.69

78 singlet∆E (eV): 7.14Osc. strength : 7.86E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-16.1290	98a	-8.2377	11.81
87a	-16.0015	98a	-8.2377	1.28
89a	-15.1252	101a	-7.0103	41.46
90a	-14.8023	103a	-6.6038	7.04
91a	-13.7604	101a	-7.0103	1.15
91a	-13.7604	102a	-6.6727	1.17
91a	-13.7604	103a	-6.6038	1.5
92a	-13.7066	102a	-6.6727	3.33
92a	-13.7066	104a	-6.0772	1.35
92a	-13.7066	105a	-5.7791	8.19

79 singlet∆E (eV): 7.15Osc. strength : 5.24E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-12.8203	106a	-5.5471	1.88
96a	-12.8203	107a	-5.3698	1.72
96a	-12.8203	108a	-5.2365	24.56
96a	-12.8203	109a	-4.9019	22.8
96a	-12.8203	110a	-4.8428	23.91
96a	-12.8203	111a	-4.7791	1.9
96a	-12.8203	113a	-4.6197	15.95
96a	-12.8203	114a	-4.5061	1.07
96a	-12.8203	119a	-3.9375	1.16

80 singlet∆E (eV): 7.17Osc. strength : 1.51E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-16.2900	97a	-8.5519	3.57
85a	-16.2900	98a	-8.2377	1.04
86a	-16.1290	98a	-8.2377	4.63
89a	-15.1252	101a	-7.0103	36.7
91a	-13.7604	101a	-7.0103	2.34
91a	-13.7604	103a	-6.6038	2.69
91a	-13.7604	104a	-6.0772	3.58
91a	-13.7604	105a	-5.7791	4.25
92a	-13.7066	102a	-6.6727	5.5
92a	-13.7066	105a	-5.7791	12.59

81 singlet∆E (eV): 7.18Osc. strength : 2.44E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-15.1252	101a	-7.0103	2.33
91a	-13.7604	101a	-7.0103	1.7
91a	-13.7604	102a	-6.6727	2.85
91a	-13.7604	104a	-6.0772	11.67
91a	-13.7604	105a	-5.7791	39.03
91a	-13.7604	106a	-5.5471	3.61
91a	-13.7604	107a	-5.3698	2.34
92a	-13.7066	101a	-7.0103	1.09
92a	-13.7066	102a	-6.6727	1.01
92a	-13.7066	103a	-6.6038	1.47

82 singlet∆E (eV): 7.22Osc. strength : 1.38E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-16.1290	98a	-8.2377	1.31
88a	-15.9129	101a	-7.0103	1.91
89a	-15.1252	101a	-7.0103	2.55
90a	-14.8023	101a	-7.0103	3.12
90a	-14.8023	102a	-6.6727	9.81
90a	-14.8023	103a	-6.6038	55.36
91a	-13.7604	105a	-5.7791	1.24
93a	-13.2858	108a	-5.2365	1.37
94a	-13.0485	109a	-4.9019	4.23
94a	-13.0485	113a	-4.6197	1.03

83 singlet∆E (eV): 7.24Osc. strength : 2.59E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-14.8023	102a	-6.6727	1.59
90a	-14.8023	103a	-6.6038	5.29
96a	-12.8203	106a	-5.5471	2.45
96a	-12.8203	108a	-5.2365	14.27
96a	-12.8203	109a	-4.9019	15.79
96a	-12.8203	110a	-4.8428	21.1
96a	-12.8203	111a	-4.7791	2.94
96a	-12.8203	112a	-4.7325	21.85
96a	-12.8203	113a	-4.6197	7.22
96a	-12.8203	115a	-4.2522	1.25

84 singlet∆E (eV): 7.26Osc. strength : 2.59E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-16.2900	97a	-8.5519	1.69
85a	-16.2900	98a	-8.2377	5.52
86a	-16.1290	98a	-8.2377	7.08
88a	-15.9129	99a	-7.9176	5.54
88a	-15.9129	102a	-6.6727	1.35
90a	-14.8023	102a	-6.6727	20.66
90a	-14.8023	103a	-6.6038	10.29
91a	-13.7604	102a	-6.6727	2.58
91a	-13.7604	105a	-5.7791	14.84
92a	-13.7066	103a	-6.6038	1.38

85 singlet∆E (eV): 7.26Osc. strength : 2.30E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-16.2900	98a	-8.2377	2.5
90a	-14.8023	102a	-6.6727	4.97
90a	-14.8023	103a	-6.6038	1.26
95a	-12.9729	106a	-5.5471	3.37
95a	-12.9729	109a	-4.9019	15.28
95a	-12.9729	110a	-4.8428	3.3
95a	-12.9729	111a	-4.7791	45.6
95a	-12.9729	112a	-4.7325	4.03
95a	-12.9729	113a	-4.6197	9.04
95a	-12.9729	115a	-4.2522	1.53

86 singlet∆E (eV): 7.27Osc. strength : 7.53E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-16.2900	98a	-8.2377	23.32
86a	-16.1290	98a	-8.2377	1.38
86a	-16.1290	102a	-6.6727	1
88a	-15.9129	99a	-7.9176	2.06
88a	-15.9129	100a	-7.6797	1.53
88a	-15.9129	101a	-7.0103	1.43
88a	-15.9129	102a	-6.6727	1.39
89a	-15.1252	101a	-7.0103	1.12
90a	-14.8023	102a	-6.6727	28.93
90a	-14.8023	103a	-6.6038	1.18

87 singlet∆E (eV): 7.29Osc. strength : 1.10E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-16.2900	98a	-8.2377	46.91
85a	-16.2900	99a	-7.9176	3.1
87a	-16.0015	98a	-8.2377	1.68
87a	-16.0015	99a	-7.9176	1.31
88a	-15.9129	99a	-7.9176	5.54
88a	-15.9129	102a	-6.6727	1.07
90a	-14.8023	102a	-6.6727	3.2
91a	-13.7604	103a	-6.6038	1.07
91a	-13.7604	105a	-5.7791	1.91
91a	-13.7604	106a	-5.5471	1.69

88 singlet∆E (eV): 7.29Osc. strength : 1.73E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-16.2900	98a	-8.2377	5.27
88a	-15.9129	99a	-7.9176	7.73
90a	-14.8023	102a	-6.6727	1.54
91a	-13.7604	102a	-6.6727	6.93
91a	-13.7604	104a	-6.0772	1.22
91a	-13.7604	105a	-5.7791	2.13
91a	-13.7604	106a	-5.5471	1.1
92a	-13.7066	101a	-7.0103	1.49
92a	-13.7066	103a	-6.6038	1.83
92a	-13.7066	105a	-5.7791	1.74

Warning: Σc²_i < 50 %

89 singlet∆E (eV): 7.30Osc. strength : 7.04E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-16.2900	98a	-8.2377	2.2
86a	-16.1290	98a	-8.2377	3.77
87a	-16.0015	100a	-7.6797	3.4
88a	-15.9129	99a	-7.9176	33.7
88a	-15.9129	100a	-7.6797	1.29
88a	-15.9129	101a	-7.0103	4.24
88a	-15.9129	102a	-6.6727	3.8
90a	-14.8023	102a	-6.6727	6.96
91a	-13.7604	102a	-6.6727	3.12
91a	-13.7604	104a	-6.0772	1.01

90 singlet∆E (eV): 7.31Osc. strength : 8.74E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-16.2900	98a	-8.2377	1.74
85a	-16.2900	99a	-7.9176	1.29
88a	-15.9129	99a	-7.9176	6.67
90a	-14.8023	102a	-6.6727	8.81
90a	-14.8023	103a	-6.6038	2.51
91a	-13.7604	102a	-6.6727	4.93
91a	-13.7604	104a	-6.0772	2.07
91a	-13.7604	105a	-5.7791	2.78
92a	-13.7066	103a	-6.6038	1.84
92a	-13.7066	106a	-5.5471	7.32

Warning: Σc²_i < 50 %

91 singlet∆E (eV): 7.34Osc. strength : 6.52E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-16.8402	97a	-8.5519	2.45
85a	-16.2900	97a	-8.5519	1.3
85a	-16.2900	98a	-8.2377	3.65
85a	-16.2900	99a	-7.9176	5.81
86a	-16.1290	98a	-8.2377	3.37
86a	-16.1290	100a	-7.6797	1.67
87a	-16.0015	99a	-7.9176	26.68
87a	-16.0015	100a	-7.6797	2.17
88a	-15.9129	100a	-7.6797	11.09
88a	-15.9129	101a	-7.0103	8.4

92 singlet∆E (eV): 7.34Osc. strength : 1.19E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-16.0015	99a	-7.9176	2.37
88a	-15.9129	99a	-7.9176	1.14
91a	-13.7604	101a	-7.0103	1.51
91a	-13.7604	102a	-6.6727	3.92
91a	-13.7604	103a	-6.6038	5.07
91a	-13.7604	106a	-5.5471	26.4
92a	-13.7066	101a	-7.0103	1.4
92a	-13.7066	102a	-6.6727	4.59
92a	-13.7066	105a	-5.7791	13.5
93a	-13.2858	108a	-5.2365	12.59

93 singlet∆E (eV): 7.37Osc. strength : 1.04E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-12.8203	107a	-5.3698	5.7
96a	-12.8203	109a	-4.9019	10.02
96a	-12.8203	110a	-4.8428	25.24
96a	-12.8203	111a	-4.7791	6.35
96a	-12.8203	112a	-4.7325	39.34
96a	-12.8203	115a	-4.2522	2.88

94 singlet∆E (eV): 7.37Osc. strength : 9.08E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-16.8402	97a	-8.5519	4.66
85a	-16.2900	99a	-7.9176	3.72
87a	-16.0015	99a	-7.9176	7.03
87a	-16.0015	100a	-7.6797	1.75
87a	-16.0015	101a	-7.0103	4
88a	-15.9129	99a	-7.9176	19.45
88a	-15.9129	100a	-7.6797	5.89
88a	-15.9129	101a	-7.0103	30.47
88a	-15.9129	103a	-6.6038	6.14
89a	-15.1252	103a	-6.6038	2.2

95 singlet∆E (eV): 7.39Osc. strength : 6.44E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-16.8402	97a	-8.5519	64.4
87a	-16.0015	99a	-7.9176	4.46
88a	-15.9129	99a	-7.9176	1.93
88a	-15.9129	101a	-7.0103	2.22
92a	-13.7066	106a	-5.5471	9.94
94a	-13.0485	112a	-4.7325	2.08

96 singlet∆E (eV): 7.42Osc. strength : 2.09E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-16.0015	99a	-7.9176	1.09
92a	-13.7066	106a	-5.5471	7.3
94a	-13.0485	109a	-4.9019	2.01
96a	-12.8203	107a	-5.3698	2.59
96a	-12.8203	108a	-5.2365	1.89
96a	-12.8203	109a	-4.9019	9.21
96a	-12.8203	110a	-4.8428	11.61
96a	-12.8203	112a	-4.7325	3.18
96a	-12.8203	113a	-4.6197	44.54
96a	-12.8203	114a	-4.5061	1.32

97 singlet∆E (eV): 7.43Osc. strength : 7.53E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-16.8402	97a	-8.5519	11.9
87a	-16.0015	99a	-7.9176	5.22
91a	-13.7604	102a	-6.6727	1.52
92a	-13.7066	105a	-5.7791	4.42
92a	-13.7066	106a	-5.5471	19.43
93a	-13.2858	108a	-5.2365	1.08
93a	-13.2858	110a	-4.8428	1.35
94a	-13.0485	109a	-4.9019	9
94a	-13.0485	110a	-4.8428	3.77
94a	-13.0485	112a	-4.7325	4.18

98 singlet∆E (eV): 7.43Osc. strength : 2.36E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-16.8402	97a	-8.5519	3.29
85a	-16.2900	99a	-7.9176	2.11
87a	-16.0015	99a	-7.9176	2.43
91a	-13.7604	102a	-6.6727	1.64
91a	-13.7604	106a	-5.5471	16.39
91a	-13.7604	107a	-5.3698	1.8
92a	-13.7066	105a	-5.7791	2.08
92a	-13.7066	106a	-5.5471	4.31
93a	-13.2858	107a	-5.3698	2.74
93a	-13.2858	108a	-5.2365	2.25

Warning: Σc²_i < 50 %

99 singlet∆E (eV): 7.45Osc. strength : 2.64E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-13.7604	105a	-5.7791	1.03
91a	-13.7604	106a	-5.5471	13.59
92a	-13.7066	105a	-5.7791	1.59
92a	-13.7066	106a	-5.5471	2.95
94a	-13.0485	109a	-4.9019	2.31
94a	-13.0485	110a	-4.8428	3.75
95a	-12.9729	107a	-5.3698	6.34
95a	-12.9729	108a	-5.2365	1.17
95a	-12.9729	109a	-4.9019	23.7
95a	-12.9729	110a	-4.8428	3.11

100 singlet∆E (eV): 7.46Osc. strength : 1.75E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-16.8402	97a	-8.5519	2.2
91a	-13.7604	101a	-7.0103	2.41
91a	-13.7604	103a	-6.6038	1.24
91a	-13.7604	105a	-5.7791	7.68
91a	-13.7604	106a	-5.5471	18.1
92a	-13.7066	102a	-6.6727	5.15
92a	-13.7066	105a	-5.7791	3.09
92a	-13.7066	106a	-5.5471	3.73
92a	-13.7066	107a	-5.3698	4.8
93a	-13.2858	107a	-5.3698	7.16

101 singlet∆E (eV): 7.47Osc. strength : 5.22E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-16.2900	97a	-8.5519	1.42
85a	-16.2900	99a	-7.9176	15.99
86a	-16.1290	99a	-7.9176	2.88
86a	-16.1290	102a	-6.6727	1.5
87a	-16.0015	99a	-7.9176	26.7
87a	-16.0015	100a	-7.6797	11.57
87a	-16.0015	102a	-6.6727	1.83
88a	-15.9129	100a	-7.6797	2.1
89a	-15.1252	102a	-6.6727	5.57
89a	-15.1252	103a	-6.6038	1.89

102 singlet∆E (eV): 7.49Osc. strength : 8.48E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-16.2900	99a	-7.9176	2.93
86a	-16.1290	98a	-8.2377	1.88
86a	-16.1290	99a	-7.9176	10.47
86a	-16.1290	102a	-6.6727	1.17
87a	-16.0015	100a	-7.6797	6.79
87a	-16.0015	101a	-7.0103	1.57
91a	-13.7604	105a	-5.7791	1.92
92a	-13.7066	106a	-5.5471	9.02
92a	-13.7066	107a	-5.3698	6.37
92a	-13.7066	108a	-5.2365	2.06

Warning: Σc²_i < 50 %

103 singlet∆E (eV): 7.50Osc. strength : 2.49E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-16.2900	99a	-7.9176	1.5
86a	-16.1290	99a	-7.9176	1.89
92a	-13.7066	107a	-5.3698	1.33
96a	-12.8203	106a	-5.5471	1.16
96a	-12.8203	107a	-5.3698	1.58
96a	-12.8203	111a	-4.7791	73.6
96a	-12.8203	112a	-4.7325	8.36
96a	-12.8203	113a	-4.6197	1.82

104 singlet∆E (eV): 7.51Osc. strength : 1.43E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-16.2900	97a	-8.5519	1.57
85a	-16.2900	99a	-7.9176	13.02
86a	-16.1290	99a	-7.9176	16.27
86a	-16.1290	100a	-7.6797	1.14
86a	-16.1290	101a	-7.0103	1.99
87a	-16.0015	99a	-7.9176	1
87a	-16.0015	100a	-7.6797	2.56
87a	-16.0015	101a	-7.0103	2.21
89a	-15.1252	97a	-8.5519	1.52
92a	-13.7066	106a	-5.5471	1.26

Warning: Σc²_i < 50 %

105 singlet∆E (eV): 7.52Osc. strength : 3.31E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-16.2900	99a	-7.9176	1.2
86a	-16.1290	99a	-7.9176	3.56
92a	-13.7066	107a	-5.3698	2.28
93a	-13.2858	109a	-4.9019	1.21
94a	-13.0485	110a	-4.8428	1.61
94a	-13.0485	112a	-4.7325	1.65
95a	-12.9729	106a	-5.5471	2.15
95a	-12.9729	109a	-4.9019	9.31
95a	-12.9729	110a	-4.8428	47.61
95a	-12.9729	111a	-4.7791	13.78

106 singlet∆E (eV): 7.54Osc. strength : 4.95E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-16.1290	99a	-7.9176	3.95
89a	-15.1252	102a	-6.6727	1.07
92a	-13.7066	105a	-5.7791	1.18
92a	-13.7066	107a	-5.3698	25.29
93a	-13.2858	107a	-5.3698	1.44
93a	-13.2858	109a	-4.9019	13.45
93a	-13.2858	110a	-4.8428	6.48
93a	-13.2858	112a	-4.7325	4.24
94a	-13.0485	107a	-5.3698	1.46
94a	-13.0485	110a	-4.8428	10.11

107 singlet∆E (eV): 7.55Osc. strength : 1.65E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-16.2900	99a	-7.9176	1.2
86a	-16.1290	99a	-7.9176	1.43
86a	-16.1290	100a	-7.6797	2.19
86a	-16.1290	101a	-7.0103	4.13
87a	-16.0015	100a	-7.6797	1.5
87a	-16.0015	101a	-7.0103	3.49
87a	-16.0015	102a	-6.6727	1.42
88a	-15.9129	99a	-7.9176	2.73
88a	-15.9129	100a	-7.6797	8.36
88a	-15.9129	102a	-6.6727	6.36

Warning: Σc²_i < 50 %

108 singlet∆E (eV): 7.57Osc. strength : 2.95E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-16.1290	100a	-7.6797	1.86
87a	-16.0015	99a	-7.9176	5.47
87a	-16.0015	102a	-6.6727	2.25
88a	-15.9129	99a	-7.9176	2.36
88a	-15.9129	100a	-7.6797	16.99
88a	-15.9129	101a	-7.0103	9.05
88a	-15.9129	102a	-6.6727	12.91
88a	-15.9129	103a	-6.6038	2.66
89a	-15.1252	102a	-6.6727	24.39
89a	-15.1252	103a	-6.6038	9.6

109 singlet∆E (eV): 7.58Osc. strength : 3.28E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-16.1290	99a	-7.9176	12.44
86a	-16.1290	101a	-7.0103	1.77
87a	-16.0015	100a	-7.6797	5.51
89a	-15.1252	103a	-6.6038	1.03
91a	-13.7604	107a	-5.3698	4.23
92a	-13.7066	102a	-6.6727	1.03
93a	-13.2858	106a	-5.5471	1.14
93a	-13.2858	107a	-5.3698	1.19
93a	-13.2858	108a	-5.2365	1.67
93a	-13.2858	109a	-4.9019	4.27

Warning: Σc²_i < 50 %

110 singlet∆E (eV): 7.59Osc. strength : 3.05E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-16.2900	99a	-7.9176	4.83
86a	-16.1290	98a	-8.2377	1.31
86a	-16.1290	99a	-7.9176	24.34
86a	-16.1290	101a	-7.0103	1.38
87a	-16.0015	100a	-7.6797	15.06
88a	-15.9129	99a	-7.9176	1.09
88a	-15.9129	101a	-7.0103	1.14
88a	-15.9129	102a	-6.6727	2.69
89a	-15.1252	103a	-6.6038	2.65
91a	-13.7604	107a	-5.3698	2.61

111 singlet∆E (eV): 7.61Osc. strength : 8.33E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-16.2900	99a	-7.9176	4.01
86a	-16.1290	100a	-7.6797	10.36
86a	-16.1290	101a	-7.0103	13.26
86a	-16.1290	103a	-6.6038	3.29
87a	-16.0015	101a	-7.0103	7.64
87a	-16.0015	103a	-6.6038	1.18
88a	-15.9129	100a	-7.6797	2.38
88a	-15.9129	101a	-7.0103	1.76
89a	-15.1252	102a	-6.6727	7.6
89a	-15.1252	103a	-6.6038	5.41

112 singlet∆E (eV): 7.61Osc. strength : 2.58E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-16.1290	99a	-7.9176	1.98
86a	-16.1290	100a	-7.6797	3.69
86a	-16.1290	101a	-7.0103	4.92
87a	-16.0015	101a	-7.0103	3.64
89a	-15.1252	102a	-6.6727	1.91
89a	-15.1252	103a	-6.6038	4.61
91a	-13.7604	107a	-5.3698	14.21
91a	-13.7604	108a	-5.2365	3.2
92a	-13.7066	107a	-5.3698	4.15
92a	-13.7066	108a	-5.2365	21.66

113 singlet∆E (eV): 7.63Osc. strength : 1.25E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-16.2900	99a	-7.9176	1.15
86a	-16.1290	99a	-7.9176	3.75
88a	-15.9129	100a	-7.6797	8.28
88a	-15.9129	101a	-7.0103	3.71
88a	-15.9129	102a	-6.6727	2.85
89a	-15.1252	102a	-6.6727	20.94
89a	-15.1252	103a	-6.6038	5.48
92a	-13.7066	108a	-5.2365	7.32
93a	-13.2858	108a	-5.2365	1.8
93a	-13.2858	112a	-4.7325	2.48

114 singlet∆E (eV): 7.64Osc. strength : 4.12E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-16.2900	99a	-7.9176	1.83
88a	-15.9129	100a	-7.6797	2.08
88a	-15.9129	101a	-7.0103	1.01
89a	-15.1252	102a	-6.6727	9.55
95a	-12.9729	107a	-5.3698	2.13
95a	-12.9729	108a	-5.2365	1.66
95a	-12.9729	110a	-4.8428	2.33
95a	-12.9729	111a	-4.7791	4.05
95a	-12.9729	112a	-4.7325	31.4
95a	-12.9729	113a	-4.6197	4.28

115 singlet∆E (eV): 7.65Osc. strength : 1.01E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-16.2900	99a	-7.9176	3.67
86a	-16.1290	100a	-7.6797	6.25
86a	-16.1290	101a	-7.0103	2.72
87a	-16.0015	100a	-7.6797	6.18
87a	-16.0015	101a	-7.0103	2.89
89a	-15.1252	102a	-6.6727	3.99
89a	-15.1252	103a	-6.6038	1.56
91a	-13.7604	107a	-5.3698	6.64
91a	-13.7604	108a	-5.2365	1.03
92a	-13.7066	107a	-5.3698	1.05

Warning: Σc²_i < 50 %

116 singlet∆E (eV): 7.66Osc. strength : 5.47E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-15.1252	102a	-6.6727	7.82
91a	-13.7604	107a	-5.3698	26.01
91a	-13.7604	108a	-5.2365	6.49
91a	-13.7604	110a	-4.8428	1.48
92a	-13.7066	108a	-5.2365	5.95
93a	-13.2858	110a	-4.8428	4.53
93a	-13.2858	114a	-4.5061	1.8
94a	-13.0485	110a	-4.8428	1.8
94a	-13.0485	111a	-4.7791	6.04
94a	-13.0485	112a	-4.7325	6.02

117 singlet∆E (eV): 7.69Osc. strength : 1.36E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-13.7604	107a	-5.3698	1.86
91a	-13.7604	108a	-5.2365	1.27
93a	-13.2858	110a	-4.8428	1.57
95a	-12.9729	107a	-5.3698	1.01
95a	-12.9729	109a	-4.9019	19.96
95a	-12.9729	110a	-4.8428	9.39
95a	-12.9729	112a	-4.7325	26.63
95a	-12.9729	114a	-4.5061	25

118 singlet∆E (eV): 7.71Osc. strength : 9.94E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-15.1252	103a	-6.6038	1.72
92a	-13.7066	107a	-5.3698	10.95
92a	-13.7066	108a	-5.2365	8.08
92a	-13.7066	109a	-4.9019	1.57
92a	-13.7066	114a	-4.5061	1.42
93a	-13.2858	109a	-4.9019	3.78
93a	-13.2858	110a	-4.8428	21.59
93a	-13.2858	111a	-4.7791	2.83
93a	-13.2858	112a	-4.7325	9.1
93a	-13.2858	113a	-4.6197	1.35

119 singlet∆E (eV): 7.74Osc. strength : 3.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-16.8402	98a	-8.2377	3.77
87a	-16.0015	100a	-7.6797	1.53
91a	-13.7604	107a	-5.3698	1.03
91a	-13.7604	108a	-5.2365	1.5
92a	-13.7066	106a	-5.5471	1.28
92a	-13.7066	107a	-5.3698	7.84
92a	-13.7066	108a	-5.2365	17.63
93a	-13.2858	109a	-4.9019	32.35
93a	-13.2858	110a	-4.8428	5.08
93a	-13.2858	111a	-4.7791	4.78

120 singlet∆E (eV): 7.74Osc. strength : 4.62E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-16.8402	98a	-8.2377	1.26
86a	-16.1290	99a	-7.9176	3.22
86a	-16.1290	100a	-7.6797	6.33
86a	-16.1290	101a	-7.0103	2.78
86a	-16.1290	102a	-6.6727	10.92
86a	-16.1290	103a	-6.6038	1.24
87a	-16.0015	100a	-7.6797	11.6
87a	-16.0015	101a	-7.0103	3.42
88a	-15.9129	99a	-7.9176	1.81
88a	-15.9129	100a	-7.6797	11.71

121 singlet∆E (eV): 7.77Osc. strength : 2.98E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-16.8402	98a	-8.2377	17.72
88a	-15.9129	102a	-6.6727	2.11
91a	-13.7604	107a	-5.3698	5.96
91a	-13.7604	108a	-5.2365	25.25
91a	-13.7604	109a	-4.9019	1.39
92a	-13.7066	107a	-5.3698	1.31
92a	-13.7066	108a	-5.2365	2.37
93a	-13.2858	109a	-4.9019	2.58
93a	-13.2858	110a	-4.8428	9.08
93a	-13.2858	111a	-4.7791	8.17

122 singlet∆E (eV): 7.77Osc. strength : 3.73E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-16.8402	98a	-8.2377	7.52
86a	-16.1290	100a	-7.6797	2.34
87a	-16.0015	102a	-6.6727	2.41
88a	-15.9129	100a	-7.6797	4.5
88a	-15.9129	102a	-6.6727	6.08
91a	-13.7604	107a	-5.3698	3.44
91a	-13.7604	108a	-5.2365	23.59
91a	-13.7604	109a	-4.9019	1.47
92a	-13.7066	107a	-5.3698	2.24
93a	-13.2858	110a	-4.8428	6.36

123 singlet∆E (eV): 7.78Osc. strength : 8.21E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-17.4570	97a	-8.5519	6.92
83a	-17.2473	97a	-8.5519	1.32
84a	-16.8402	98a	-8.2377	44.59
91a	-13.7604	108a	-5.2365	2.21
92a	-13.7066	107a	-5.3698	2.13
92a	-13.7066	108a	-5.2365	2.2
93a	-13.2858	109a	-4.9019	3.62
93a	-13.2858	110a	-4.8428	7.23
93a	-13.2858	111a	-4.7791	5.3
93a	-13.2858	112a	-4.7325	10.8

124 singlet∆E (eV): 7.79Osc. strength : 3.17E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-16.8402	98a	-8.2377	4.28
86a	-16.1290	100a	-7.6797	17.59
86a	-16.1290	101a	-7.0103	3.24
86a	-16.1290	102a	-6.6727	4.54
87a	-16.0015	99a	-7.9176	1.55
87a	-16.0015	101a	-7.0103	1.8
87a	-16.0015	102a	-6.6727	10.12
88a	-15.9129	100a	-7.6797	11.21
88a	-15.9129	101a	-7.0103	3.98
88a	-15.9129	102a	-6.6727	13.32

125 singlet∆E (eV): 7.82Osc. strength : 2.82E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-17.4570	97a	-8.5519	5.87
84a	-16.8402	98a	-8.2377	4.5
89a	-15.1252	104a	-6.0772	1.72
91a	-13.7604	108a	-5.2365	4.83
91a	-13.7604	109a	-4.9019	1.51
92a	-13.7066	107a	-5.3698	2.29
92a	-13.7066	108a	-5.2365	3.94
93a	-13.2858	107a	-5.3698	1.08
93a	-13.2858	109a	-4.9019	1.14
93a	-13.2858	110a	-4.8428	8.62

Warning: Σc²_i < 50 %

126 singlet∆E (eV): 7.83Osc. strength : 5.88E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-17.4570	97a	-8.5519	33.89
82a	-17.4570	98a	-8.2377	1.68
83a	-17.2473	97a	-8.5519	3.43
91a	-13.7604	108a	-5.2365	1.79
92a	-13.7066	108a	-5.2365	1.02
92a	-13.7066	109a	-4.9019	1.69
93a	-13.2858	110a	-4.8428	1.91
93a	-13.2858	111a	-4.7791	1.65
93a	-13.2858	112a	-4.7325	20.6
93a	-13.2858	113a	-4.6197	1.33

127 singlet∆E (eV): 7.84Osc. strength : 4.93E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-17.4570	97a	-8.5519	6.79
83a	-17.2473	98a	-8.2377	2.93
93a	-13.2858	112a	-4.7325	4.35
96a	-12.8203	109a	-4.9019	1.51
96a	-12.8203	113a	-4.6197	2.71
96a	-12.8203	114a	-4.5061	68.44
96a	-12.8203	119a	-3.9375	1.28
96a	-12.8203	123a	-3.3725	1.29

128 singlet∆E (eV): 7.85Osc. strength : 1.55E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-17.4570	97a	-8.5519	1.37
83a	-17.2473	97a	-8.5519	2.1
83a	-17.2473	98a	-8.2377	3.71
96a	-12.8203	111a	-4.7791	2.79
96a	-12.8203	112a	-4.7325	4.12
96a	-12.8203	115a	-4.2522	64.91
96a	-12.8203	118a	-3.9517	1.41
96a	-12.8203	119a	-3.9375	6.32
96a	-12.8203	123a	-3.3725	1.08

129 singlet∆E (eV): 7.86Osc. strength : 3.36E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-17.2473	97a	-8.5519	5.96
83a	-17.2473	98a	-8.2377	14.97
84a	-16.8402	98a	-8.2377	1.38
93a	-13.2858	111a	-4.7791	1.43
95a	-12.9729	110a	-4.8428	2.04
95a	-12.9729	111a	-4.7791	2.83
95a	-12.9729	112a	-4.7325	4.38
95a	-12.9729	113a	-4.6197	49.8
95a	-12.9729	114a	-4.5061	3.14
96a	-12.8203	114a	-4.5061	1.27

130 singlet∆E (eV): 7.86Osc. strength : 1.04E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-17.2473	97a	-8.5519	15.24
83a	-17.2473	98a	-8.2377	33.88
84a	-16.8402	98a	-8.2377	2.19
85a	-16.2900	100a	-7.6797	1.22
93a	-13.2858	111a	-4.7791	1.35
95a	-12.9729	111a	-4.7791	1.41
95a	-12.9729	112a	-4.7325	2.09
95a	-12.9729	113a	-4.6197	24.42
95a	-12.9729	114a	-4.5061	1.93
96a	-12.8203	114a	-4.5061	3.57

131 singlet∆E (eV): 7.88Osc. strength : 2.72E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-17.4570	97a	-8.5519	32.9
83a	-17.2473	98a	-8.2377	4.54
84a	-16.8402	98a	-8.2377	5.45
85a	-16.2900	100a	-7.6797	2.84
90a	-14.8023	105a	-5.7791	2.18
92a	-13.7066	109a	-4.9019	1.21
92a	-13.7066	110a	-4.8428	1.75
93a	-13.2858	110a	-4.8428	2.73
93a	-13.2858	111a	-4.7791	11.72
93a	-13.2858	112a	-4.7325	11.93

132 singlet∆E (eV): 7.92Osc. strength : 4.53E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-16.2900	99a	-7.9176	2.15
85a	-16.2900	100a	-7.6797	20.95
86a	-16.1290	99a	-7.9176	1.73
86a	-16.1290	100a	-7.6797	19.03
86a	-16.1290	101a	-7.0103	1.74
86a	-16.1290	102a	-6.6727	19.07
87a	-16.0015	100a	-7.6797	4.72
87a	-16.0015	101a	-7.0103	2.21
87a	-16.0015	102a	-6.6727	14.12
89a	-15.1252	104a	-6.0772	2.07

133 singlet∆E (eV): 7.95Osc. strength : 8.85E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-16.2900	100a	-7.6797	1.02
87a	-16.0015	101a	-7.0103	2.35
87a	-16.0015	103a	-6.6038	2.03
89a	-15.1252	104a	-6.0772	1.85
90a	-14.8023	103a	-6.6038	1.45
90a	-14.8023	104a	-6.0772	28.04
90a	-14.8023	105a	-5.7791	42.28
90a	-14.8023	107a	-5.3698	3.69
94a	-13.0485	115a	-4.2522	2.47

134 singlet∆E (eV): 7.95Osc. strength : 1.30E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-17.2473	100a	-7.6797	2
85a	-16.2900	99a	-7.9176	2.3
85a	-16.2900	100a	-7.6797	55.33
86a	-16.1290	100a	-7.6797	5.1
86a	-16.1290	102a	-6.6727	5.64
87a	-16.0015	100a	-7.6797	2.92
87a	-16.0015	101a	-7.0103	1.22
87a	-16.0015	102a	-6.6727	4.87
89a	-15.1252	104a	-6.0772	2.15
90a	-14.8023	105a	-5.7791	4.53

135 singlet∆E (eV): 7.96Osc. strength : 1.29E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-16.2900	101a	-7.0103	1.69
86a	-16.1290	100a	-7.6797	1.3
86a	-16.1290	102a	-6.6727	2.01
87a	-16.0015	102a	-6.6727	1.88
89a	-15.1252	104a	-6.0772	64.82
90a	-14.8023	104a	-6.0772	2.73
90a	-14.8023	105a	-5.7791	6.86
92a	-13.7066	109a	-4.9019	1.13
93a	-13.2858	112a	-4.7325	1.1
94a	-13.0485	114a	-4.5061	2.26

136 singlet∆E (eV): 8.01Osc. strength : 7.25E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-14.8023	105a	-5.7791	3.18
92a	-13.7066	109a	-4.9019	15.57
92a	-13.7066	110a	-4.8428	1.52
92a	-13.7066	112a	-4.7325	3.7
92a	-13.7066	113a	-4.6197	1.5
93a	-13.2858	113a	-4.6197	32.02
93a	-13.2858	114a	-4.5061	2.24
94a	-13.0485	113a	-4.6197	4.73
94a	-13.0485	115a	-4.2522	19.2
94a	-13.0485	118a	-3.9517	1.18

137 singlet∆E (eV): 8.01Osc. strength : 5.54E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-15.1252	104a	-6.0772	5.1
90a	-14.8023	104a	-6.0772	35.34
90a	-14.8023	105a	-5.7791	16.42
90a	-14.8023	106a	-5.5471	1.26
90a	-14.8023	107a	-5.3698	1.67
92a	-13.7066	109a	-4.9019	17.19
93a	-13.2858	113a	-4.6197	1.11
93a	-13.2858	114a	-4.5061	1.59
94a	-13.0485	115a	-4.2522	5.16

138 singlet∆E (eV): 8.03Osc. strength : 6.63E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-15.1252	104a	-6.0772	5.42
90a	-14.8023	104a	-6.0772	12.76
90a	-14.8023	105a	-5.7791	9.28
91a	-13.7604	109a	-4.9019	1.07
91a	-13.7604	110a	-4.8428	2.81
91a	-13.7604	111a	-4.7791	1.16
91a	-13.7604	112a	-4.7325	1.45
92a	-13.7066	109a	-4.9019	36.71
92a	-13.7066	111a	-4.7791	2.06
93a	-13.2858	109a	-4.9019	1.35

139 singlet∆E (eV): 8.05Osc. strength : 1.20E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-15.1252	104a	-6.0772	1.48
90a	-14.8023	106a	-5.5471	1.63
91a	-13.7604	110a	-4.8428	3.77
92a	-13.7066	109a	-4.9019	3.58
92a	-13.7066	111a	-4.7791	2.76
93a	-13.2858	113a	-4.6197	28.87
93a	-13.2858	114a	-4.5061	7.19
94a	-13.0485	114a	-4.5061	14.5
94a	-13.0485	115a	-4.2522	14.54
94a	-13.0485	119a	-3.9375	3.28

140 singlet∆E (eV): 8.06Osc. strength : 2.74E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-17.4570	99a	-7.9176	1.29
84a	-16.8402	99a	-7.9176	3.78
91a	-13.7604	109a	-4.9019	13.57
91a	-13.7604	110a	-4.8428	2.99
91a	-13.7604	112a	-4.7325	2.01
92a	-13.7066	110a	-4.8428	46.17
92a	-13.7066	113a	-4.6197	2.07
93a	-13.2858	112a	-4.7325	1.01
93a	-13.2858	114a	-4.5061	1.09
94a	-13.0485	114a	-4.5061	3.57

141 singlet∆E (eV): 8.07Osc. strength : 3.23E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-16.8402	99a	-7.9176	2.03
91a	-13.7604	107a	-5.3698	1.9
91a	-13.7604	109a	-4.9019	5.1
91a	-13.7604	110a	-4.8428	41.54
91a	-13.7604	112a	-4.7325	7.09
92a	-13.7066	107a	-5.3698	1.06
92a	-13.7066	109a	-4.9019	3.16
92a	-13.7066	110a	-4.8428	9.63
92a	-13.7066	111a	-4.7791	7.05
92a	-13.7066	112a	-4.7325	6.92

142 singlet∆E (eV): 8.08Osc. strength : 2.56E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-12.8203	114a	-4.5061	1.41
96a	-12.8203	115a	-4.2522	8.72
96a	-12.8203	116a	-4.0193	19.42
96a	-12.8203	117a	-3.9929	9.06
96a	-12.8203	118a	-3.9517	1.79
96a	-12.8203	119a	-3.9375	32.55
96a	-12.8203	120a	-3.6591	1.63
96a	-12.8203	123a	-3.3725	6.61
96a	-12.8203	124a	-3.2972	2.01
96a	-12.8203	129a	-3.0524	3.04

143 singlet∆E (eV): 8.09Osc. strength : 2.02E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-17.4570	99a	-7.9176	5.9
84a	-16.8402	99a	-7.9176	10.73
91a	-13.7604	108a	-5.2365	1.23
91a	-13.7604	109a	-4.9019	13.57
91a	-13.7604	111a	-4.7791	3.38
91a	-13.7604	112a	-4.7325	13.4
92a	-13.7066	110a	-4.8428	1.11
92a	-13.7066	111a	-4.7791	2.78
92a	-13.7066	112a	-4.7325	4.11
93a	-13.2858	113a	-4.6197	3.09

144 singlet∆E (eV): 8.10Osc. strength : 3.08E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-17.4570	99a	-7.9176	2.1
84a	-16.8402	99a	-7.9176	7.21
90a	-14.8023	106a	-5.5471	1.31
91a	-13.7604	109a	-4.9019	9.29
91a	-13.7604	110a	-4.8428	2.92
91a	-13.7604	111a	-4.7791	2.23
91a	-13.7604	112a	-4.7325	6.31
92a	-13.7066	110a	-4.8428	3.6
92a	-13.7066	112a	-4.7325	16.67
93a	-13.2858	112a	-4.7325	1.13

145 singlet∆E (eV): 8.11Osc. strength : 8.21E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-17.4570	99a	-7.9176	9.01
82a	-17.4570	100a	-7.6797	1.05
84a	-16.8402	99a	-7.9176	3.61
91a	-13.7604	109a	-4.9019	9.4
91a	-13.7604	110a	-4.8428	8.94
92a	-13.7066	112a	-4.7325	6.75
93a	-13.2858	113a	-4.6197	3.85
93a	-13.2858	114a	-4.5061	3.35
94a	-13.0485	114a	-4.5061	1.79
94a	-13.0485	115a	-4.2522	3.61

146 singlet∆E (eV): 8.12Osc. strength : 1.02E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-17.2473	97a	-8.5519	3.96
83a	-17.2473	98a	-8.2377	2.01
84a	-16.8402	99a	-7.9176	2.98
91a	-13.7604	109a	-4.9019	6.19
91a	-13.7604	110a	-4.8428	1.18
91a	-13.7604	111a	-4.7791	11.17
91a	-13.7604	112a	-4.7325	13.17
92a	-13.7066	109a	-4.9019	2.37
92a	-13.7066	111a	-4.7791	15.36
93a	-13.2858	114a	-4.5061	3.29

147 singlet∆E (eV): 8.14Osc. strength : 3.02E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-17.7897	97a	-8.5519	3.38
82a	-17.4570	97a	-8.5519	1.2
82a	-17.4570	99a	-7.9176	7.29
83a	-17.2473	97a	-8.5519	19.76
83a	-17.2473	98a	-8.2377	8.33
83a	-17.2473	99a	-7.9176	3.34
83a	-17.2473	100a	-7.6797	11.74
84a	-16.8402	99a	-7.9176	4.78
85a	-16.2900	100a	-7.6797	1.25
90a	-14.8023	106a	-5.5471	2.77

148 singlet∆E (eV): 8.14Osc. strength : 1.65E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-17.4570	99a	-7.9176	11.48
82a	-17.4570	100a	-7.6797	2.43
83a	-17.2473	97a	-8.5519	2.95
83a	-17.2473	99a	-7.9176	5.86
83a	-17.2473	100a	-7.6797	9.64
84a	-16.8402	99a	-7.9176	9.82
90a	-14.8023	106a	-5.5471	4.92
91a	-13.7604	110a	-4.8428	3.38
91a	-13.7604	112a	-4.7325	4.14
92a	-13.7066	110a	-4.8428	4.26

149 singlet∆E (eV): 8.15Osc. strength : 2.60E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-16.1290	101a	-7.0103	12.06
87a	-16.0015	101a	-7.0103	15.52
87a	-16.0015	103a	-6.6038	1.24
88a	-15.9129	101a	-7.0103	2.92
90a	-14.8023	104a	-6.0772	1.67
91a	-13.7604	108a	-5.2365	1.39
91a	-13.7604	109a	-4.9019	3.69
91a	-13.7604	110a	-4.8428	3.59
91a	-13.7604	112a	-4.7325	4.2
92a	-13.7066	110a	-4.8428	2.59

Warning: Σc²_i < 50 %

150 singlet∆E (eV): 8.17Osc. strength : 3.21E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-17.7897	97a	-8.5519	5.27
82a	-17.4570	99a	-7.9176	1.19
83a	-17.2473	97a	-8.5519	20.52
83a	-17.2473	98a	-8.2377	11.33
83a	-17.2473	100a	-7.6797	3.46
86a	-16.1290	101a	-7.0103	1.96
87a	-16.0015	101a	-7.0103	2.46
90a	-14.8023	106a	-5.5471	11.72
91a	-13.7604	109a	-4.9019	2.46
92a	-13.7066	111a	-4.7791	4.16

151 singlet∆E (eV): 8.19Osc. strength : 1.13E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-17.2473	99a	-7.9176	4.49
83a	-17.2473	100a	-7.6797	11.34
85a	-16.2900	100a	-7.6797	1.02
86a	-16.1290	101a	-7.0103	7.69
87a	-16.0015	101a	-7.0103	10.58
87a	-16.0015	103a	-6.6038	1.3
88a	-15.9129	101a	-7.0103	1.98
88a	-15.9129	103a	-6.6038	1.05
90a	-14.8023	104a	-6.0772	1.15
90a	-14.8023	106a	-5.5471	2.54

Warning: Σc²_i < 50 %

152 singlet∆E (eV): 8.20Osc. strength : 1.99E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-17.4570	99a	-7.9176	1.83
90a	-14.8023	106a	-5.5471	1.76
91a	-13.7604	109a	-4.9019	1.43
91a	-13.7604	111a	-4.7791	45.18
91a	-13.7604	112a	-4.7325	7.67
92a	-13.7066	111a	-4.7791	5.2
95a	-12.9729	116a	-4.0193	1.79
95a	-12.9729	117a	-3.9929	1.13
95a	-12.9729	119a	-3.9375	10.52
95a	-12.9729	120a	-3.6591	1.63

153 singlet∆E (eV): 8.20Osc. strength : 3.57E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-17.2473	97a	-8.5519	2.04
83a	-17.2473	99a	-7.9176	1.09
83a	-17.2473	100a	-7.6797	3.08
90a	-14.8023	106a	-5.5471	6.7
91a	-13.7604	111a	-4.7791	6.17
91a	-13.7604	112a	-4.7325	1.37
94a	-13.0485	117a	-3.9929	1.55
95a	-12.9729	112a	-4.7325	1.01
95a	-12.9729	115a	-4.2522	1.93
95a	-12.9729	116a	-4.0193	5.04

Warning: Σc²_i < 50 %

154 singlet∆E (eV): 8.21Osc. strength : 2.67E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-17.7897	97a	-8.5519	1.15
83a	-17.2473	97a	-8.5519	1.68
83a	-17.2473	98a	-8.2377	1.84
83a	-17.2473	99a	-7.9176	4.39
83a	-17.2473	100a	-7.6797	13.31
85a	-16.2900	100a	-7.6797	1.11
91a	-13.7604	111a	-4.7791	2.49
94a	-13.0485	116a	-4.0193	3.82
94a	-13.0485	117a	-3.9929	2.21
94a	-13.0485	119a	-3.9375	1.36

Warning: Σc²_i < 50 %

155 singlet∆E (eV): 8.22Osc. strength : 2.65E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-16.1290	101a	-7.0103	5.11
87a	-16.0015	101a	-7.0103	8.35
87a	-16.0015	103a	-6.6038	1.17
88a	-15.9129	101a	-7.0103	1.75
90a	-14.8023	104a	-6.0772	1.32
90a	-14.8023	106a	-5.5471	10.08
91a	-13.7604	109a	-4.9019	1.57
91a	-13.7604	110a	-4.8428	3.22
91a	-13.7604	111a	-4.7791	3.17
91a	-13.7604	112a	-4.7325	2.42

Warning: Σc²_i < 50 %

156 singlet∆E (eV): 8.25Osc. strength : 2.27E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-16.1290	101a	-7.0103	1.49
87a	-16.0015	101a	-7.0103	2.5
90a	-14.8023	106a	-5.5471	9.51
96a	-12.8203	109a	-4.9019	1.13
96a	-12.8203	114a	-4.5061	1.61
96a	-12.8203	116a	-4.0193	27.66
96a	-12.8203	117a	-3.9929	2.31
96a	-12.8203	118a	-3.9517	16
96a	-12.8203	119a	-3.9375	1.97
96a	-12.8203	121a	-3.5532	1.18

157 singlet∆E (eV): 8.27Osc. strength : 2.06E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-17.7897	97a	-8.5519	1.28
83a	-17.2473	99a	-7.9176	1.04
83a	-17.2473	100a	-7.6797	3.24
90a	-14.8023	106a	-5.5471	28.11
91a	-13.7604	109a	-4.9019	1.65
91a	-13.7604	110a	-4.8428	1.81
91a	-13.7604	112a	-4.7325	5.28
92a	-13.7066	111a	-4.7791	1.91
93a	-13.2858	115a	-4.2522	3.93
93a	-13.2858	117a	-3.9929	1.24

Warning: Σc²_i < 50 %

158 singlet∆E (eV): 8.28Osc. strength : 1.46E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-13.7604	102a	-6.6727	1.3
91a	-13.7604	107a	-5.3698	1.95
91a	-13.7604	109a	-4.9019	10.53
91a	-13.7604	110a	-4.8428	3.23
91a	-13.7604	112a	-4.7325	9.31
92a	-13.7066	102a	-6.6727	1.49
92a	-13.7066	106a	-5.5471	1.17
92a	-13.7066	110a	-4.8428	2.31
92a	-13.7066	111a	-4.7791	17.82
92a	-13.7066	112a	-4.7325	7.76

159 singlet∆E (eV): 8.29Osc. strength : 1.03E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-17.4570	99a	-7.9176	7.13
84a	-16.8402	99a	-7.9176	16.68
90a	-14.8023	106a	-5.5471	1.64
91a	-13.7604	111a	-4.7791	1.21
92a	-13.7066	112a	-4.7325	2.81
93a	-13.2858	115a	-4.2522	1.11
94a	-13.0485	116a	-4.0193	1.88
94a	-13.0485	117a	-3.9929	1.49
94a	-13.0485	119a	-3.9375	1.95
95a	-12.9729	116a	-4.0193	12.65

Warning: Σc²_i < 50 %

160 singlet∆E (eV): 8.30Osc. strength : 9.19E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-17.4570	99a	-7.9176	14.44
82a	-17.4570	100a	-7.6797	1.51
84a	-16.8402	99a	-7.9176	19.12
91a	-13.7604	111a	-4.7791	1.22
91a	-13.7604	112a	-4.7325	1.79
92a	-13.7066	110a	-4.8428	1.08
92a	-13.7066	111a	-4.7791	3.95
93a	-13.2858	115a	-4.2522	12.55
93a	-13.2858	118a	-3.9517	1.04
94a	-13.0485	116a	-4.0193	3.59

161 singlet∆E (eV): 8.32Osc. strength : 1.46E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-17.4570	99a	-7.9176	2.87
84a	-16.8402	99a	-7.9176	2.15
93a	-13.2858	115a	-4.2522	27.86
94a	-13.0485	115a	-4.2522	1.32
94a	-13.0485	116a	-4.0193	11.82
94a	-13.0485	117a	-3.9929	1.86
94a	-13.0485	118a	-3.9517	18.01
94a	-13.0485	119a	-3.9375	3.91
95a	-12.9729	116a	-4.0193	1.65
95a	-12.9729	117a	-3.9929	1.39

162 singlet∆E (eV): 8.33Osc. strength : 1.26E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-17.4570	99a	-7.9176	2.43
84a	-16.8402	99a	-7.9176	2.74
93a	-13.2858	115a	-4.2522	4.05
94a	-13.0485	118a	-3.9517	1.38
96a	-12.8203	115a	-4.2522	2.14
96a	-12.8203	116a	-4.0193	3.48
96a	-12.8203	117a	-3.9929	25.58
96a	-12.8203	118a	-3.9517	9.94
96a	-12.8203	119a	-3.9375	28.2
96a	-12.8203	120a	-3.6591	1.1

163 singlet∆E (eV): 8.34Osc. strength : 1.28E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-17.4570	99a	-7.9176	2.94
84a	-16.8402	99a	-7.9176	3.68
92a	-13.7066	113a	-4.6197	1.11
92a	-13.7066	114a	-4.5061	1.06
93a	-13.2858	114a	-4.5061	1.44
93a	-13.2858	115a	-4.2522	7.63
93a	-13.2858	116a	-4.0193	1.14
93a	-13.2858	117a	-3.9929	4.05
93a	-13.2858	118a	-3.9517	1.22
93a	-13.2858	119a	-3.9375	2.02

Warning: Σc²_i < 50 %

164 singlet∆E (eV): 8.37Osc. strength : 3.39E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
75a	-18.8791	97a	-8.5519	1.43
77a	-18.5225	97a	-8.5519	2.22
77a	-18.5225	98a	-8.2377	7.5
80a	-17.9921	97a	-8.5519	2.14
80a	-17.9921	98a	-8.2377	7.3
81a	-17.7897	97a	-8.5519	35.32
81a	-17.7897	98a	-8.2377	9.77
82a	-17.4570	98a	-8.2377	1.08
82a	-17.4570	99a	-7.9176	1.14
83a	-17.2473	97a	-8.5519	6.85

165 singlet∆E (eV): 8.38Osc. strength : 1.47E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-17.7897	97a	-8.5519	4.02
90a	-14.8023	106a	-5.5471	3.11
92a	-13.7066	113a	-4.6197	1.3
93a	-13.2858	113a	-4.6197	2.06
93a	-13.2858	115a	-4.2522	13.65
93a	-13.2858	116a	-4.0193	3.93
93a	-13.2858	117a	-3.9929	13.15
94a	-13.0485	116a	-4.0193	1.09
94a	-13.0485	118a	-3.9517	23.33
94a	-13.0485	119a	-3.9375	7.39

166 singlet∆E (eV): 8.39Osc. strength : 1.09E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-16.2900	101a	-7.0103	12.79
94a	-13.0485	118a	-3.9517	1.05
95a	-12.9729	115a	-4.2522	4.96
95a	-12.9729	116a	-4.0193	28.34
95a	-12.9729	118a	-3.9517	33.49
95a	-12.9729	122a	-3.3845	2.94

167 singlet∆E (eV): 8.40Osc. strength : 5.71E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-16.2900	101a	-7.0103	63.23
85a	-16.2900	103a	-6.6038	2.56
89a	-15.1252	103a	-6.6038	1.57
89a	-15.1252	104a	-6.0772	2.48
89a	-15.1252	105a	-5.7791	2.8
93a	-13.2858	115a	-4.2522	1.04
94a	-13.0485	118a	-3.9517	1.56
95a	-12.9729	116a	-4.0193	5.22
95a	-12.9729	118a	-3.9517	5.86

168 singlet∆E (eV): 8.42Osc. strength : 1.53E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-13.7066	110a	-4.8428	3.15
92a	-13.7066	113a	-4.6197	29.6
94a	-13.0485	116a	-4.0193	8.78
94a	-13.0485	118a	-3.9517	4.51
94a	-13.0485	119a	-3.9375	3.24
96a	-12.8203	116a	-4.0193	1.6
96a	-12.8203	117a	-3.9929	6.19
96a	-12.8203	118a	-3.9517	8.48
96a	-12.8203	119a	-3.9375	2.59
96a	-12.8203	123a	-3.3725	6.08

169 singlet∆E (eV): 8.43Osc. strength : 4.30E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-13.7066	110a	-4.8428	1.64
92a	-13.7066	113a	-4.6197	16.39
94a	-13.0485	116a	-4.0193	3.88
94a	-13.0485	118a	-3.9517	4.79
96a	-12.8203	116a	-4.0193	3.32
96a	-12.8203	117a	-3.9929	10.85
96a	-12.8203	118a	-3.9517	15.09
96a	-12.8203	119a	-3.9375	4.48
96a	-12.8203	120a	-3.6591	1.29
96a	-12.8203	123a	-3.3725	9.16

170 singlet∆E (eV): 8.45Osc. strength : 1.74E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-17.7897	97a	-8.5519	1.99
85a	-16.2900	101a	-7.0103	1
86a	-16.1290	101a	-7.0103	1.7
87a	-16.0015	101a	-7.0103	2.39
88a	-15.9129	101a	-7.0103	3.24
88a	-15.9129	103a	-6.6038	33.5
92a	-13.7066	113a	-4.6197	3.64
92a	-13.7066	114a	-4.5061	3.02
93a	-13.2858	116a	-4.0193	7.09
93a	-13.2858	118a	-3.9517	2.24

171 singlet∆E (eV): 8.45Osc. strength : 5.39E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
75a	-18.8791	97a	-8.5519	1.37
77a	-18.5225	98a	-8.2377	3.99
80a	-17.9921	97a	-8.5519	5.21
80a	-17.9921	98a	-8.2377	4.78
81a	-17.7897	97a	-8.5519	3.45
81a	-17.7897	98a	-8.2377	2.66
87a	-16.0015	101a	-7.0103	1.05
88a	-15.9129	101a	-7.0103	1.24
88a	-15.9129	103a	-6.6038	12.72
91a	-13.7604	113a	-4.6197	1.99

Warning: Σc²_i < 50 %

172 singlet∆E (eV): 8.46Osc. strength : 6.37E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
75a	-18.8791	97a	-8.5519	5.26
77a	-18.5225	98a	-8.2377	4.69
78a	-18.3793	97a	-8.5519	1.47
79a	-18.1044	97a	-8.5519	1.14
80a	-17.9921	97a	-8.5519	5.09
80a	-17.9921	98a	-8.2377	4.72
81a	-17.7897	97a	-8.5519	17.52
81a	-17.7897	98a	-8.2377	11.76
83a	-17.2473	97a	-8.5519	2.21
83a	-17.2473	98a	-8.2377	1.99

173 singlet∆E (eV): 8.46Osc. strength : 1.69E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-16.8402	100a	-7.6797	18.68
88a	-15.9129	101a	-7.0103	1
88a	-15.9129	103a	-6.6038	7.24
91a	-13.7604	106a	-5.5471	1.24
91a	-13.7604	110a	-4.8428	2.21
91a	-13.7604	113a	-4.6197	47.78
91a	-13.7604	114a	-4.5061	5.34
93a	-13.2858	116a	-4.0193	2.26
93a	-13.2858	119a	-3.9375	1.64

174 singlet∆E (eV): 8.47Osc. strength : 1.59E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-16.0015	103a	-6.6038	1.24
88a	-15.9129	103a	-6.6038	2.2
91a	-13.7604	113a	-4.6197	5.07
92a	-13.7066	111a	-4.7791	1.54
92a	-13.7066	113a	-4.6197	2.49
92a	-13.7066	114a	-4.5061	31.04
93a	-13.2858	114a	-4.5061	1.61
93a	-13.2858	116a	-4.0193	1.59
93a	-13.2858	118a	-3.9517	5.72
93a	-13.2858	119a	-3.9375	3.88

175 singlet∆E (eV): 8.48Osc. strength : 5.51E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
80a	-17.9921	97a	-8.5519	2.19
84a	-16.8402	100a	-7.6797	26.64
88a	-15.9129	103a	-6.6038	1.77
91a	-13.7604	110a	-4.8428	1.57
91a	-13.7604	112a	-4.7325	1.41
91a	-13.7604	113a	-4.6197	23.49
92a	-13.7066	114a	-4.5061	18.02
93a	-13.2858	116a	-4.0193	3.22
93a	-13.2858	119a	-3.9375	1.24
94a	-13.0485	116a	-4.0193	1.24

176 singlet∆E (eV): 8.49Osc. strength : 7.38E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
80a	-17.9921	97a	-8.5519	2.37
81a	-17.7897	98a	-8.2377	1.57
84a	-16.8402	100a	-7.6797	25.33
85a	-16.2900	101a	-7.0103	1.4
87a	-16.0015	103a	-6.6038	1.75
90a	-14.8023	107a	-5.3698	1.36
91a	-13.7604	113a	-4.6197	2.2
92a	-13.7066	113a	-4.6197	1.94
92a	-13.7066	114a	-4.5061	19.8
92a	-13.7066	115a	-4.2522	1.1

177 singlet∆E (eV): 8.50Osc. strength : 5.95E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-16.1290	101a	-7.0103	3
86a	-16.1290	103a	-6.6038	1.63
87a	-16.0015	102a	-6.6727	3.32
87a	-16.0015	103a	-6.6038	28.42
88a	-15.9129	101a	-7.0103	2.19
89a	-15.1252	105a	-5.7791	1.16
90a	-14.8023	104a	-6.0772	5.08
90a	-14.8023	107a	-5.3698	30.27
90a	-14.8023	112a	-4.7325	1.32
93a	-13.2858	116a	-4.0193	1.25

178 singlet∆E (eV): 8.52Osc. strength : 1.10E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-12.9729	115a	-4.2522	4.07
95a	-12.9729	116a	-4.0193	16.8
95a	-12.9729	117a	-3.9929	40.27
95a	-12.9729	118a	-3.9517	9.48
95a	-12.9729	119a	-3.9375	19.87
95a	-12.9729	121a	-3.5532	1.3

179 singlet∆E (eV): 8.54Osc. strength : 6.28E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
80a	-17.9921	97a	-8.5519	2.05
95a	-12.9729	116a	-4.0193	6.93
95a	-12.9729	118a	-3.9517	4.08
95a	-12.9729	119a	-3.9375	11.11
95a	-12.9729	120a	-3.6591	2.87
95a	-12.9729	121a	-3.5532	2.45
95a	-12.9729	124a	-3.2972	2.88
95a	-12.9729	125a	-3.2663	5.68
95a	-12.9729	126a	-3.2168	8.02
95a	-12.9729	127a	-3.1405	5.36

180 singlet∆E (eV): 8.54Osc. strength : 3.38E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-16.0015	103a	-6.6038	3.96
90a	-14.8023	107a	-5.3698	1.95
96a	-12.8203	115a	-4.2522	1.56
96a	-12.8203	116a	-4.0193	1.81
96a	-12.8203	120a	-3.6591	65.81
96a	-12.8203	121a	-3.5532	3.66
96a	-12.8203	126a	-3.2168	1.21
96a	-12.8203	129a	-3.0524	4.48
96a	-12.8203	130a	-2.8863	1.68
96a	-12.8203	131a	-2.7712	1.46

181 singlet∆E (eV): 8.55Osc. strength : 1.14E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-16.1290	101a	-7.0103	4.93
87a	-16.0015	103a	-6.6038	34.08
89a	-15.1252	105a	-5.7791	1.43
90a	-14.8023	107a	-5.3698	27.35
90a	-14.8023	109a	-4.9019	3.84
93a	-13.2858	117a	-3.9929	2.54
96a	-12.8203	120a	-3.6591	6.78

182 singlet∆E (eV): 8.56Osc. strength : 2.41E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-17.7897	98a	-8.2377	1.38
89a	-15.1252	105a	-5.7791	1.96
89a	-15.1252	108a	-5.2365	1.4
90a	-14.8023	107a	-5.3698	1.17
92a	-13.7066	114a	-4.5061	3.77
93a	-13.2858	115a	-4.2522	3.99
93a	-13.2858	116a	-4.0193	14.36
93a	-13.2858	117a	-3.9929	21.7
93a	-13.2858	119a	-3.9375	12.25
94a	-13.0485	117a	-3.9929	5.89

183 singlet∆E (eV): 8.58Osc. strength : 2.88E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-16.8402	100a	-7.6797	4.67
87a	-16.0015	102a	-6.6727	1.46
89a	-15.1252	105a	-5.7791	2.53
91a	-13.7604	108a	-5.2365	1.82
91a	-13.7604	111a	-4.7791	1.15
91a	-13.7604	112a	-4.7325	1.21
91a	-13.7604	113a	-4.6197	4.64
91a	-13.7604	114a	-4.5061	63.07
93a	-13.2858	116a	-4.0193	1.57

184 singlet∆E (eV): 8.61Osc. strength : 1.21E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
80a	-17.9921	97a	-8.5519	3.24
81a	-17.7897	98a	-8.2377	2.26
85a	-16.2900	101a	-7.0103	4.54
85a	-16.2900	103a	-6.6038	2.01
86a	-16.1290	102a	-6.6727	2.26
86a	-16.1290	103a	-6.6038	1.86
87a	-16.0015	102a	-6.6727	1.93
89a	-15.1252	105a	-5.7791	47.8
89a	-15.1252	106a	-5.5471	5.13
89a	-15.1252	107a	-5.3698	4.34

185 singlet∆E (eV): 8.62Osc. strength : 6.95E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
80a	-17.9921	97a	-8.5519	16.8
81a	-17.7897	98a	-8.2377	4.46
84a	-16.8402	100a	-7.6797	1.99
85a	-16.2900	101a	-7.0103	1.41
85a	-16.2900	103a	-6.6038	1.15
86a	-16.1290	102a	-6.6727	12.28
86a	-16.1290	103a	-6.6038	1.05
87a	-16.0015	102a	-6.6727	12.05
87a	-16.0015	103a	-6.6038	3.89
88a	-15.9129	102a	-6.6727	2.17

186 singlet∆E (eV): 8.62Osc. strength : 1.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
77a	-18.5225	98a	-8.2377	1.49
80a	-17.9921	97a	-8.5519	22.46
80a	-17.9921	98a	-8.2377	3.53
85a	-16.2900	102a	-6.6727	1.1
86a	-16.1290	102a	-6.6727	9.83
87a	-16.0015	102a	-6.6727	14.17
87a	-16.0015	103a	-6.6038	1.66
88a	-15.9129	102a	-6.6727	1.99
92a	-13.7066	116a	-4.0193	1.26
93a	-13.2858	116a	-4.0193	7.65

187 singlet∆E (eV): 8.63Osc. strength : 5.94E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-16.1290	102a	-6.6727	8.67
87a	-16.0015	102a	-6.6727	12.87
88a	-15.9129	102a	-6.6727	2
89a	-15.1252	105a	-5.7791	1.16
90a	-14.8023	107a	-5.3698	6.77
91a	-13.7604	114a	-4.5061	3.03
92a	-13.7066	115a	-4.2522	1.1
92a	-13.7066	116a	-4.0193	1.9
93a	-13.2858	116a	-4.0193	11.81
93a	-13.2858	117a	-3.9929	6.98

188 singlet∆E (eV): 8.66Osc. strength : 1.32E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
75a	-18.8791	97a	-8.5519	1.73
79a	-18.1044	97a	-8.5519	4.98
80a	-17.9921	97a	-8.5519	11.09
81a	-17.7897	97a	-8.5519	1.15
81a	-17.7897	98a	-8.2377	1.85
86a	-16.1290	102a	-6.6727	1.34
86a	-16.1290	103a	-6.6038	8.06
89a	-15.1252	106a	-5.5471	2.08
89a	-15.1252	108a	-5.2365	1.37
92a	-13.7066	116a	-4.0193	1.45

Warning: Σc²_i < 50 %

189 singlet∆E (eV): 8.67Osc. strength : 2.08E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
75a	-18.8791	97a	-8.5519	10.58
77a	-18.5225	98a	-8.2377	1.84
78a	-18.3793	97a	-8.5519	1.83
79a	-18.1044	97a	-8.5519	9.43
80a	-17.9921	97a	-8.5519	1.57
80a	-17.9921	98a	-8.2377	3.44
81a	-17.7897	97a	-8.5519	5.45
82a	-17.4570	97a	-8.5519	1.05
82a	-17.4570	98a	-8.2377	7.27
85a	-16.2900	101a	-7.0103	1.18

Warning: Σc²_i < 50 %

190 singlet∆E (eV): 8.67Osc. strength : 3.49E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
75a	-18.8791	97a	-8.5519	6.62
78a	-18.3793	97a	-8.5519	1.27
79a	-18.1044	97a	-8.5519	6.28
80a	-17.9921	98a	-8.2377	1.72
81a	-17.7897	97a	-8.5519	3.57
82a	-17.4570	98a	-8.2377	3.95
86a	-16.1290	101a	-7.0103	2
86a	-16.1290	103a	-6.6038	34.57
87a	-16.0015	101a	-7.0103	1.52
91a	-13.7604	115a	-4.2522	1.88

191 singlet∆E (eV): 8.68Osc. strength : 1.76E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
75a	-18.8791	97a	-8.5519	4.63
76a	-18.5494	97a	-8.5519	1.21
79a	-18.1044	97a	-8.5519	10.74
81a	-17.7897	97a	-8.5519	3.23
82a	-17.4570	97a	-8.5519	1.73
82a	-17.4570	98a	-8.2377	62.83
82a	-17.4570	99a	-7.9176	1.79
94a	-13.0485	120a	-3.6591	3.08

192 singlet∆E (eV): 8.69Osc. strength : 1.56E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
80a	-17.9921	97a	-8.5519	1.78
82a	-17.4570	98a	-8.2377	9.24
93a	-13.2858	118a	-3.9517	2.21
94a	-13.0485	120a	-3.6591	19.36
96a	-12.8203	116a	-4.0193	2.39
96a	-12.8203	120a	-3.6591	2.12
96a	-12.8203	121a	-3.5532	3.56
96a	-12.8203	123a	-3.3725	14.13
96a	-12.8203	124a	-3.2972	12.33
96a	-12.8203	125a	-3.2663	2.11

193 singlet∆E (eV): 8.70Osc. strength : 2.79E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-17.4570	98a	-8.2377	2.5
92a	-13.7066	115a	-4.2522	2.86
92a	-13.7066	116a	-4.0193	1.35
93a	-13.2858	116a	-4.0193	3.28
93a	-13.2858	117a	-3.9929	2.6
93a	-13.2858	118a	-3.9517	2.59
93a	-13.2858	119a	-3.9375	5.65
94a	-13.0485	120a	-3.6591	28.8
96a	-12.8203	116a	-4.0193	1.73
96a	-12.8203	120a	-3.6591	1.32

194 singlet∆E (eV): 8.71Osc. strength : 1.53E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-13.7066	115a	-4.2522	59.84
92a	-13.7066	119a	-3.9375	3.05
93a	-13.2858	120a	-3.6591	1.27
94a	-13.0485	120a	-3.6591	1.29
94a	-13.0485	121a	-3.5532	2.02
95a	-12.9729	120a	-3.6591	11.95
95a	-12.9729	122a	-3.3845	1.33

195 singlet∆E (eV): 8.72Osc. strength : 2.21E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
79a	-18.1044	97a	-8.5519	1.34
92a	-13.7066	115a	-4.2522	7.43
93a	-13.2858	118a	-3.9517	3.29
93a	-13.2858	119a	-3.9375	1.52
94a	-13.0485	120a	-3.6591	3.16
95a	-12.9729	115a	-4.2522	1.04
95a	-12.9729	120a	-3.6591	54.33
95a	-12.9729	121a	-3.5532	1.81
95a	-12.9729	122a	-3.3845	5.94
95a	-12.9729	125a	-3.2663	3.95

196 singlet∆E (eV): 8.73Osc. strength : 1.13E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-13.7604	115a	-4.2522	7.14
95a	-12.9729	119a	-3.9375	17.38
95a	-12.9729	120a	-3.6591	4.08
95a	-12.9729	121a	-3.5532	28.12
95a	-12.9729	122a	-3.3845	16.64
95a	-12.9729	123a	-3.3725	2.72
95a	-12.9729	125a	-3.2663	2.82
95a	-12.9729	127a	-3.1405	1.33
95a	-12.9729	128a	-3.0752	3.06
95a	-12.9729	131a	-2.7712	1.78

197 singlet∆E (eV): 8.74Osc. strength : 1.95E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
75a	-18.8791	97a	-8.5519	1.52
81a	-17.7897	98a	-8.2377	2.59
84a	-16.8402	101a	-7.0103	2.97
85a	-16.2900	103a	-6.6038	1.91
89a	-15.1252	108a	-5.2365	1.11
91a	-13.7604	115a	-4.2522	51.26
91a	-13.7604	116a	-4.0193	3.83
91a	-13.7604	119a	-3.9375	3.19
94a	-13.0485	121a	-3.5532	1.38
95a	-12.9729	119a	-3.9375	2.69

198 singlet∆E (eV): 8.76Osc. strength : 6.41E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
75a	-18.8791	97a	-8.5519	8.97
79a	-18.1044	97a	-8.5519	30.18
85a	-16.2900	103a	-6.6038	7.57
89a	-15.1252	106a	-5.5471	1.44
89a	-15.1252	107a	-5.3698	15.38
89a	-15.1252	108a	-5.2365	11.32
91a	-13.7604	115a	-4.2522	4.22
93a	-13.2858	119a	-3.9375	1.14
96a	-12.8203	121a	-3.5532	1.37

199 singlet∆E (eV): 8.77Osc. strength : 2.21E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
79a	-18.1044	97a	-8.5519	3.92
80a	-17.9921	98a	-8.2377	1.06
81a	-17.7897	98a	-8.2377	2.32
85a	-16.2900	103a	-6.6038	2.09
89a	-15.1252	105a	-5.7791	1.22
89a	-15.1252	106a	-5.5471	2.07
96a	-12.8203	116a	-4.0193	1.84
96a	-12.8203	117a	-3.9929	1.56
96a	-12.8203	119a	-3.9375	1.72
96a	-12.8203	120a	-3.6591	7.14

Warning: Σc²_i < 50 %

200 singlet∆E (eV): 8.77Osc. strength : 1.22E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
79a	-18.1044	97a	-8.5519	8.84
80a	-17.9921	98a	-8.2377	5.62
81a	-17.7897	98a	-8.2377	11.04
85a	-16.2900	103a	-6.6038	11.21
89a	-15.1252	105a	-5.7791	4.76
89a	-15.1252	106a	-5.5471	1.61
90a	-14.8023	107a	-5.3698	1.19
90a	-14.8023	108a	-5.2365	2.04
90a	-14.8023	109a	-4.9019	1.16
90a	-14.8023	112a	-4.7325	1.11

Warning: Σc²_i < 50 %

Final results


Total Energy	-1854.77061505	Eh
Final Single Point Energy	-1854.70158201
Nuclear Repulsion	2558.79340955	Eh

Report data

This HTML file

Title:	/Principal_dataset/3b 3b-f-cation__TDDFT
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328889
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C15H16N6O2S2
Calculation type:	Single point
Method:	DFT ( PBE0 )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

TDHF / TDDFT

Dominant contributions

SINGLET

Final results