/Principal_dataset/3c 3c-f-anion_methanol_

JOB |

Atomic coordinates [Å]

35
/Principal_dataset/3c 3c-f-anion_methanol__TDDFT
S	3.860925	-1.515685	-4.037796
S	-5.806034	0.051482	-1.047195
F	1.772431	0.454875	5.363869
N	0.173946	-3.535563	-1.450933
N	-1.131182	1.373106	-0.172530
O	1.607284	0.883529	-0.386342
O	-2.314907	-3.229589	0.069640
C	-0.171822	-1.379485	0.391215
C	2.153253	-0.645444	3.317307
C	1.663439	-1.063271	2.090718
C	1.301433	0.030528	4.167708
C	0.345817	-0.817510	1.704757
C	-0.010022	0.286008	3.836685
C	-0.478125	-0.146970	2.601145
C	-1.583564	-0.981911	0.022011
C	-2.581986	-1.984590	-0.103577
C	-1.993074	0.321285	-0.258028
N	-3.857125	-1.645635	-0.424951
N	-3.258495	0.639062	-0.588819
C	-4.151861	-0.360334	-0.647589
N	1.842129	-2.478120	-2.609658
C	2.651174	-1.419428	-2.775784
C	0.950084	-2.416080	-1.607560
N	2.583224	-0.303876	-2.043662
C	0.827309	-1.322474	-0.750117
C	1.669359	-0.217483	-1.041329
H	0.191931	-4.166268	-2.236753
H	-0.719005	-3.457973	-0.964392
H	-0.120238	1.198906	-0.201100
H	-1.456922	2.224141	-0.602585
H	-0.269187	-2.446429	0.621299
H	3.179249	-0.836095	3.611420
H	2.325920	-1.588267	1.410545
H	-0.654618	0.814861	4.529680
H	-1.510401	0.045194	2.333572

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

MOLECULAR INFO


Multiplicity	1
Charge	-4

Bond distances

Atom1	Atom2	Distance
S1	C22	1.750839
S2	C20	1.750876
F3	C11	1.353776
N4	C23	1.371191
N4	H27	1.007782
N4	H28	1.019855
N5	H29	1.026241
N5	C17	1.362533
N5	H30	1.007628
O6	C26	1.282610
O7	C16	1.285052
C8	C15	1.512413
C8	H31	1.095805
C8	C25	1.517943
C8	C12	1.519592
C9	C10	1.385286
C9	H32	1.084213
C9	C11	1.380477
C10	C12	1.394809
C10	H33	1.084960
C11	C13	1.376503
C12	C14	1.389970
C13	C14	1.390377
C13	H34	1.084173
C14	H35	1.083566
C15	C16	1.420558
C15	C17	1.394432
C16	N18	1.357995
C17	N19	1.345992
N18	C20	1.337324
N19	C20	1.341771
N21	C23	1.343054
N21	C22	1.342751
C22	N24	1.336067
C23	C25	1.395083
N24	C26	1.359148
C25	C26	1.419457

Solvation input


CPCM Dielectric	-0.88288278Eh
Parameters:
Epsilon	32.6130
Refrac	1.3288
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
N	1.8900
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1951.44149856	Eh
Nuclear Repulsion	2549.13082503	Eh
Electronic Energy	-4500.57232359	Eh
One Electron Energy	-7842.62911237	Eh
Two Electron Energy	3342.05678879	Eh
Potential Energy	-3895.44265233	Eh
Kinetic Energy	1944.00115377	Eh
Virial Ratio	2.00382734

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-4

Dipole moment

	NUC	ELEC	TOTAL
x	0.89832	2.42272	3.32105
y	-2.08897	2.59316	0.50419
z	3.65569	5.78417	9.43986
μ [Debye]			25.46807

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root	Spin	Total energy (au)	∆E (eV)	∆E (cm-1)	nm	osc. strength	Transition dipole moment
Root	Spin	Total energy (au)	∆E (eV)	∆E (cm-1)	nm	osc. strength	x	y	z	Total
GS	Singlet	-71.715170	0.00	0	0.0000
1	singlet	-71.578563	3.72	29982	333.539	6.51E-03	-2.22E-01	1.02E-01	-1.07E-01	2.67E-01
2	singlet	-71.570682	3.93	31711	315.347	1.22E-02	3.02E-01	-1.54E-01	-1.05E-01	3.56E-01
3	singlet	-71.566624	4.04	32602	306.733	5.96E-02	-6.60E-01	1.58E-01	3.75E-01	7.75E-01
4	singlet	-71.564534	4.10	33061	302.477	7.23E-02	-2.08E-01	9.94E-02	-8.16E-01	8.49E-01
5	singlet	-71.563632	4.12	33259	300.677	3.99E-03	-5.18E-02	3.05E-02	1.89E-01	1.98E-01
6	singlet	-71.561446	4.18	33738	296.401	3.87E-02	-1.56E-01	-5.77E-01	1.42E-01	6.15E-01
7	singlet	-71.561098	4.19	33815	295.732	4.13E-02	1.53E-01	5.92E-01	1.67E-01	6.34E-01
8	singlet	-71.558863	4.25	34305	291.503	7.59E-04	-7.49E-02	-3.83E-02	-1.39E-02	8.53E-02
9	singlet	-71.558512	4.26	34382	290.849	2.26E-03	1.16E-01	-9.02E-02	6.62E-03	1.47E-01
10	singlet	-71.557800	4.28	34539	289.534	1.01E-03	-5.64E-02	3.83E-02	-7.09E-02	9.83E-02
11	singlet	-71.557010	4.30	34712	288.087	3.05E-02	5.07E-01	-5.72E-02	-1.69E-01	5.38E-01
12	singlet	-71.555364	4.35	35073	285.120	6.01E-01	-2.20	4.10E-01	7.71E-01	2.37
13	singlet	-71.553870	4.39	35401	282.479	5.19E-02	6.12E-01	-3.27E-01	-2.03E-02	6.94E-01
14	singlet	-71.552162	4.44	35776	279.520	6.83E-02	-4.67E-01	-6.38E-02	-6.38E-01	7.93E-01
15	singlet	-71.549927	4.50	36266	275.740	1.23E-02	1.54E-01	1.51E-01	-2.55E-01	3.34E-01
16	singlet	-71.549083	4.52	36452	274.338	2.82E-02	-7.91E-02	-3.23E-02	-4.97E-01	5.04E-01
17	singlet	-71.547924	4.55	36706	272.436	3.29E-02	-2.88E-01	3.89E-02	-4.59E-01	5.43E-01
18	singlet	-71.546573	4.59	37003	270.254	2.06E-02	-3.30E-02	1.63E-01	-3.94E-01	4.28E-01
19	singlet	-71.545927	4.61	37144	269.223	4.20E-02	2.96E-01	5.52E-02	5.30E-01	6.10E-01
20	singlet	-71.545001	4.63	37348	267.756	1.05E-02	1.68E-02	-1.69E-01	2.52E-01	3.04E-01
21	singlet	-71.543904	4.66	37588	266.043	4.86E-02	9.62E-02	4.10E-01	4.98E-01	6.52E-01
22	singlet	-71.543678	4.67	37638	265.692	1.61E-02	1.12E-01	8.84E-02	-3.47E-01	3.75E-01
23	singlet	-71.543286	4.68	37724	265.086	1.41E-02	-7.88E-02	-1.64E-01	-3.00E-01	3.51E-01
24	singlet	-71.542183	4.71	37966	263.395	6.18E-02	9.63E-02	-4.90E-01	5.34E-01	7.32E-01
25	singlet	-71.539668	4.78	38518	259.621	1.97E-02	-1.03E-01	-3.97E-01	4.70E-03	4.10E-01
26	singlet	-71.539097	4.79	38643	258.779	1.10E-02	2.38E-01	7.66E-02	1.78E-01	3.07E-01
27	singlet	-71.538311	4.81	38816	257.628	2.45E-02	-2.24E-01	-3.88E-01	8.55E-02	4.56E-01
28	singlet	-71.537916	4.82	38903	257.054	1.05E-04	-5.34E-03	-2.33E-02	-1.80E-02	2.99E-02
29	singlet	-71.537176	4.84	39065	255.986	1.71E-02	-2.54E-03	9.45E-03	3.80E-01	3.80E-01
30	singlet	-71.536640	4.86	39183	255.218	5.65E-03	1.58E-01	2.60E-02	-1.47E-01	2.18E-01
31	singlet	-71.536065	4.87	39309	254.398	1.25E-02	2.79E-01	3.70E-02	-1.61E-01	3.24E-01
32	singlet	-71.535403	4.89	39454	253.461	3.13E-03	-8.52E-02	-1.26E-01	5.48E-02	1.61E-01
33	singlet	-71.535023	4.90	39538	252.926	4.45E-03	-1.30E-02	-5.86E-02	-1.82E-01	1.92E-01
34	singlet	-71.534889	4.91	39567	252.739	1.69E-02	-3.55E-01	-6.76E-02	-9.95E-02	3.75E-01
35	singlet	-71.534453	4.92	39663	252.129	8.91E-03	2.53E-01	-7.11E-02	6.86E-02	2.71E-01
36	singlet	-71.534418	4.92	39670	252.079	2.01E-03	4.29E-02	4.39E-02	1.13E-01	1.29E-01
37	singlet	-71.532964	4.96	39990	250.068	3.57E-03	-7.28E-03	-1.71E-01	9.22E-03	1.71E-01
38	singlet	-71.531001	5.01	40420	247.403	5.02E-02	-6.03E-01	1.89E-01	9.71E-02	6.39E-01
39	singlet	-71.530615	5.02	40505	246.885	2.18E-02	2.69E-01	-1.55E-01	-2.85E-01	4.21E-01
40	singlet	-71.530174	5.03	40602	246.297	6.99E-03	-2.03E-01	7.21E-02	-9.96E-02	2.38E-01
41	singlet	-71.530088	5.04	40621	246.182	1.20E-03	3.85E-02	-8.86E-02	-2.08E-02	9.88E-02
42	singlet	-71.529513	5.05	40747	245.420	3.97E-02	5.24E-01	-9.49E-02	-1.90E-01	5.66E-01
43	singlet	-71.529277	5.06	40799	245.108	1.88E-02	2.77E-01	-3.67E-02	-2.71E-01	3.89E-01
44	singlet	-71.528889	5.07	40884	244.597	5.42E-02	-4.85E-01	8.53E-02	-4.40E-01	6.60E-01
45	singlet	-71.527605	5.10	41166	242.923	1.94E-03	5.35E-02	-9.69E-02	5.70E-02	1.24E-01
46	singlet	-71.527188	5.12	41257	242.384	6.64E-03	-2.22E-01	-5.29E-02	-2.70E-02	2.30E-01
47	singlet	-71.526474	5.13	41414	241.468	3.71E-02	9.22E-03	-1.59E-02	5.42E-01	5.43E-01
48	singlet	-71.525125	5.17	41710	239.754	9.40E-03	2.39E-01	-2.61E-02	-1.27E-01	2.72E-01
49	singlet	-71.524957	5.18	41747	239.541	3.10E-03	-5.95E-02	-1.07E-01	9.71E-02	1.56E-01
50	singlet	-71.524343	5.19	41882	238.771	2.80E-03	-1.24E-01	6.20E-02	5.26E-02	1.48E-01
51	singlet	-71.524156	5.20	41923	238.538	1.69E-02	1.30E-01	-9.55E-02	-3.27E-01	3.65E-01
52	singlet	-71.523887	5.20	41982	238.202	2.38E-02	2.29E-01	-1.04E-01	3.50E-01	4.32E-01
53	singlet	-71.523410	5.22	42086	237.609	2.20E-03	-5.65E-02	6.03E-02	1.02E-01	1.31E-01
54	singlet	-71.523154	5.22	42143	237.292	6.74E-02	-6.20E-01	1.70E-01	3.34E-01	7.25E-01
55	singlet	-71.522395	5.25	42309	236.358	3.35E-02	3.99E-01	-9.01E-02	3.06E-01	5.11E-01
56	singlet	-71.522089	5.25	42376	235.984	9.75E-03	2.13E-01	-1.27E-01	-1.19E-01	2.75E-01
57	singlet	-71.522039	5.26	42387	235.923	1.01E-03	4.79E-02	-5.79E-02	4.68E-02	8.86E-02
58	singlet	-71.521831	5.26	42433	235.668	6.64E-04	-6.81E-02	-1.88E-02	-1.26E-02	7.18E-02
59	singlet	-71.521028	5.28	42609	234.694	1.62E-03	9.02E-02	-2.09E-02	6.28E-02	1.11E-01
60	singlet	-71.519469	5.33	42951	232.824	4.34E-03	-1.01E-01	1.42E-01	5.10E-02	1.82E-01
61	singlet	-71.518822	5.34	43093	232.057	4.76E-03	1.20E-01	3.44E-02	1.43E-01	1.90E-01
62	singlet	-71.518694	5.35	43121	231.906	1.44E-02	3.68E-02	-3.24E-01	-6.53E-02	3.32E-01
63	singlet	-71.518405	5.35	43185	231.565	1.90E-03	-5.74E-02	-2.28E-02	1.03E-01	1.20E-01
64	singlet	-71.517822	5.37	43313	230.881	1.15E-02	1.65E-01	1.01E-01	2.24E-01	2.96E-01
65	singlet	-71.517617	5.38	43358	230.642	1.11E-02	1.66E-01	5.98E-02	-2.31E-01	2.91E-01
66	singlet	-71.517369	5.38	43412	230.352	2.33E-03	-1.68E-02	-7.61E-02	1.07E-01	1.33E-01
67	singlet	-71.517365	5.38	43413	230.348	5.75E-03	1.61E-01	4.20E-02	-1.25E-01	2.08E-01
68	singlet	-71.516786	5.40	43540	229.675	1.15E-02	-2.43E-01	1.65E-01	-2.65E-02	2.95E-01
69	singlet	-71.516305	5.41	43646	229.120	3.10E-03	-3.09E-02	-1.43E-01	-4.45E-02	1.53E-01
70	singlet	-71.515389	5.44	43847	228.070	9.19E-03	2.29E-01	-1.07E-01	7.01E-02	2.62E-01
71	singlet	-71.514352	5.46	44074	226.892	1.99E-03	-1.09E-01	1.28E-02	-5.22E-02	1.22E-01
72	singlet	-71.514126	5.47	44124	226.636	2.98E-03	-4.42E-02	1.42E-01	1.61E-03	1.49E-01
73	singlet	-71.514039	5.47	44143	226.539	1.94E-02	2.74E-01	9.80E-02	-2.44E-01	3.80E-01
74	singlet	-71.513388	5.49	44286	225.808	2.15E-03	2.60E-02	-1.20E-01	2.93E-02	1.26E-01
75	singlet	-71.513367	5.49	44291	225.784	4.26E-03	-7.85E-02	1.18E-01	1.07E-01	1.78E-01
76	singlet	-71.513047	5.50	44361	225.427	9.90E-03	1.41E-01	2.25E-01	-5.03E-02	2.71E-01
77	singlet	-71.512694	5.51	44438	225.034	2.79E-03	-8.23E-02	-9.91E-02	-6.40E-02	1.43E-01
78	singlet	-71.512580	5.51	44463	224.908	1.23E-02	1.05E-01	1.54E-01	-2.38E-01	3.02E-01
79	singlet	-71.512097	5.53	44569	224.372	5.22E-03	1.24E-01	1.08E-01	-1.06E-01	1.96E-01
80	singlet	-71.511965	5.53	44598	224.227	3.38E-03	8.27E-02	-8.64E-03	1.34E-01	1.58E-01
81	singlet	-71.511677	5.54	44661	223.909	3.08E-02	3.04E-01	3.57E-01	-8.45E-02	4.77E-01
82	singlet	-71.511462	5.54	44709	223.673	4.79E-03	-2.19E-02	-1.80E-01	4.64E-02	1.87E-01
83	singlet	-71.510503	5.57	44919	222.625	7.84E-04	-4.89E-03	4.18E-02	-6.30E-02	7.58E-02
84	singlet	-71.510408	5.57	44940	222.521	1.75E-02	8.19E-02	2.79E-01	2.08E-01	3.58E-01
85	singlet	-71.510183	5.58	44989	222.278	1.24E-02	-4.22E-02	-1.62E-01	2.50E-01	3.01E-01
86	singlet	-71.509330	5.60	45177	221.356	1.33E-02	2.57E-01	-3.14E-02	1.74E-01	3.12E-01
87	singlet	-71.509013	5.61	45246	221.016	1.88E-03	3.78E-02	-1.00E-01	-4.60E-02	1.17E-01
88	singlet	-71.508994	5.61	45250	220.995	2.28E-03	6.33E-02	-1.12E-01	-7.87E-03	1.28E-01
89	singlet	-71.508484	5.62	45362	220.450	1.64E-02	2.81E-01	2.53E-02	-1.98E-01	3.45E-01
90	singlet	-71.507880	5.64	45495	219.808	1.89E-02	-2.74E-01	-1.31E-01	-2.12E-01	3.70E-01
91	singlet	-71.507344	5.66	45612	219.241	7.31E-03	4.48E-02	1.07E-01	-1.98E-01	2.29E-01
92	singlet	-71.507215	5.66	45641	219.105	5.76E-02	-2.62E-01	-3.14E-01	-4.97E-01	6.44E-01
93	singlet	-71.506672	5.67	45760	218.534	3.76E-03	-1.28E-01	6.49E-02	-7.96E-02	1.64E-01
94	singlet	-71.506512	5.68	45795	218.367	7.05E-03	2.02E-01	6.33E-02	-7.54E-02	2.25E-01
95	singlet	-71.506013	5.69	45904	217.846	9.09E-03	-2.40E-01	4.13E-02	-7.55E-02	2.55E-01
96	singlet	-71.505190	5.71	46085	216.992	1.93E-02	7.79E-02	1.32E-02	3.63E-01	3.71E-01
97	singlet	-71.505126	5.72	46099	216.926	2.20E-02	2.18E-01	8.64E-02	3.19E-01	3.96E-01
98	singlet	-71.504732	5.73	46186	216.520	2.30E-02	-1.27E-01	1.62E-01	3.49E-01	4.05E-01
99	singlet	-71.504011	5.75	46344	215.781	1.96E-02	1.50E-01	-3.42E-01	1.10E-02	3.74E-01
100	singlet	-71.503715	5.75	46409	215.478	2.21E-03	-1.38E-02	1.10E-01	5.77E-02	1.25E-01
101	singlet	-71.503547	5.76	46446	215.307	4.25E-03	9.48E-02	1.41E-01	3.19E-02	1.73E-01
102	singlet	-71.503452	5.76	46467	215.211	1.64E-02	3.27E-01	-8.23E-02	-5.06E-02	3.41E-01
103	singlet	-71.502700	5.78	46632	214.449	6.91E-03	-1.60E-01	-1.42E-01	5.43E-02	2.20E-01
104	singlet	-71.502091	5.80	46765	213.836	5.42E-02	-5.88E-01	-1.30E-01	1.37E-01	6.18E-01
105	singlet	-71.501904	5.80	46806	213.648	1.70E-02	-7.75E-02	-3.08E-01	-1.37E-01	3.46E-01
106	singlet	-71.501733	5.81	46844	213.477	2.45E-02	2.83E-01	2.87E-01	9.83E-02	4.15E-01
107	singlet	-71.501414	5.82	46914	213.158	2.69E-02	-4.21E-01	7.16E-02	-7.95E-02	4.34E-01
108	singlet	-71.500919	5.83	47023	212.666	1.78E-02	1.53E-01	-4.77E-02	-3.14E-01	3.53E-01
109	singlet	-71.500720	5.84	47066	212.469	2.40E-02	-2.21E-01	-2.08E-01	-2.75E-01	4.10E-01
110	singlet	-71.500552	5.84	47103	212.303	2.27E-02	3.93E-01	2.22E-02	-5.56E-02	3.98E-01
111	singlet	-71.500064	5.85	47210	211.821	1.69E-02	2.74E-01	1.66E-01	-1.20E-01	3.43E-01
112	singlet	-71.499910	5.86	47244	211.669	4.38E-03	-1.21E-01	-1.24E-01	-1.54E-02	1.74E-01
113	singlet	-71.499515	5.87	47331	211.281	1.52E-02	-2.59E-01	4.56E-02	1.91E-01	3.25E-01
114	singlet	-71.499136	5.88	47414	210.911	1.38E-02	-2.64E-01	-1.54E-02	1.60E-01	3.10E-01
115	singlet	-71.498949	5.88	47455	210.728	1.43E-02	8.42E-02	-1.76E-01	2.47E-01	3.15E-01
116	singlet	-71.498808	5.89	47486	210.591	1.36E-02	2.67E-01	8.97E-02	-1.22E-01	3.07E-01
117	singlet	-71.498581	5.89	47536	210.371	1.76E-02	1.85E-01	5.36E-02	2.91E-01	3.49E-01
118	singlet	-71.498043	5.91	47654	209.849	1.01E-02	2.23E-01	7.33E-02	-1.21E-01	2.64E-01
119	singlet	-71.497684	5.92	47732	209.503	2.76E-02	-4.34E-01	3.10E-02	3.81E-02	4.36E-01
120	singlet	-71.497259	5.93	47826	209.094	2.77E-02	2.10E-01	-2.03E-01	3.24E-01	4.37E-01
121	singlet	-71.497220	5.93	47834	209.056	1.89E-02	3.09E-01	-7.11E-02	-1.72E-01	3.61E-01
122	singlet	-71.496981	5.94	47887	208.828	1.72E-02	-2.83E-01	-1.21E-01	1.53E-01	3.44E-01
123	singlet	-71.496734	5.94	47941	208.592	5.58E-03	-1.54E-02	4.12E-02	-1.90E-01	1.95E-01
124	singlet	-71.496580	5.95	47975	208.445	1.30E-02	-2.67E-01	-1.35E-01	-7.92E-03	2.99E-01
125	singlet	-71.496408	5.95	48013	208.281	5.33E-03	1.83E-01	-4.33E-02	3.13E-02	1.91E-01
126	singlet	-71.495962	5.96	48110	207.857	1.20E-02	1.93E-01	7.29E-02	-1.99E-01	2.87E-01
127	singlet	-71.495722	5.97	48163	207.629	7.81E-03	2.25E-01	-2.23E-02	4.45E-02	2.31E-01
128	singlet	-71.495374	5.98	48239	207.301	1.28E-02	-1.82E-01	9.81E-02	2.11E-01	2.96E-01
129	singlet	-71.495193	5.99	48279	207.130	2.85E-02	-4.19E-01	1.07E-01	-8.39E-02	4.41E-01
130	singlet	-71.494971	5.99	48328	206.922	1.99E-02	-2.56E-01	-6.90E-02	-2.55E-01	3.68E-01
131	singlet	-71.494767	6.00	48373	206.730	1.79E-03	-9.71E-02	6.99E-04	-5.24E-02	1.10E-01
132	singlet	-71.494159	6.01	48506	206.161	2.63E-03	9.58E-02	-1.81E-02	9.15E-02	1.33E-01
133	singlet	-71.494105	6.02	48518	206.111	1.87E-02	2.58E-01	-1.06E-01	-2.21E-01	3.56E-01
134	singlet	-71.493518	6.03	48647	205.565	1.01E-01	-6.47E-01	4.71E-01	2.20E-01	8.30E-01
135	singlet	-71.493162	6.04	48725	205.236	1.56E-03	1.33E-02	1.01E-01	9.70E-03	1.02E-01
136	singlet	-71.492881	6.05	48787	204.976	1.12E-02	1.57E-01	-5.63E-02	2.19E-01	2.76E-01
137	singlet	-71.492554	6.06	48858	204.675	7.59E-03	2.01E-01	-4.86E-02	-9.13E-02	2.26E-01
138	singlet	-71.492139	6.07	48949	204.294	6.30E-02	-2.16E-01	-5.83E-01	1.91E-01	6.51E-01
139	singlet	-71.491729	6.08	49039	203.920	4.43E-03	2.11E-02	3.23E-02	1.68E-01	1.72E-01
140	singlet	-71.491503	6.09	49089	203.713	3.40E-02	1.75E-01	1.67E-01	-4.11E-01	4.77E-01
141	singlet	-71.490582	6.11	49291	202.878	3.06E-02	8.03E-02	4.96E-02	4.42E-01	4.52E-01
142	singlet	-71.490383	6.12	49335	202.698	3.92E-02	-7.83E-02	-4.61E-01	2.07E-01	5.11E-01
143	singlet	-71.489933	6.13	49434	202.293	1.48E-02	-2.19E-01	-1.73E-02	2.24E-01	3.14E-01
144	singlet	-71.489729	6.13	49479	202.110	7.95E-03	1.25E-01	1.15E-02	1.92E-01	2.30E-01
145	singlet	-71.489373	6.14	49557	201.792	1.62E-02	1.51E-01	2.45E-01	-1.56E-01	3.28E-01
146	singlet	-71.489045	6.15	49629	201.499	6.26E-02	4.84E-01	4.19E-01	7.26E-02	6.44E-01
147	singlet	-71.488952	6.16	49649	201.416	6.59E-03	-6.67E-02	1.96E-01	-2.45E-02	2.09E-01
148	singlet	-71.488580	6.17	49731	201.086	2.33E-02	-2.65E-01	-1.69E-01	2.35E-01	3.93E-01
149	singlet	-71.487824	6.19	49896	200.417	2.98E-02	-1.97E-01	3.35E-01	2.11E-01	4.43E-01
150	singlet	-71.487619	6.19	49942	200.236	6.59E-03	1.03E-01	1.82E-02	1.80E-01	2.08E-01
151	singlet	-71.487580	6.19	49950	200.202	7.77E-03	8.08E-02	1.31E-01	1.65E-01	2.26E-01
152	singlet	-71.487228	6.20	50027	199.892	8.67E-03	1.09E-01	2.12E-01	-1.27E-02	2.38E-01
153	singlet	-71.487043	6.21	50068	199.731	4.11E-03	1.52E-01	-3.50E-02	5.02E-02	1.64E-01
154	singlet	-71.486821	6.21	50117	199.537	8.28E-03	-2.25E-01	3.47E-02	-4.83E-02	2.33E-01
155	singlet	-71.486657	6.22	50153	199.393	8.13E-03	-2.15E-01	-7.36E-02	-4.15E-02	2.31E-01
156	singlet	-71.486516	6.22	50184	199.270	2.19E-02	-9.64E-02	-3.52E-01	-1.03E-01	3.79E-01
157	singlet	-71.486291	6.23	50233	199.075	9.20E-03	1.16E-01	1.81E-01	1.16E-01	2.45E-01
158	singlet	-71.486255	6.23	50241	199.043	8.49E-03	1.91E-01	1.20E-01	-6.63E-02	2.35E-01
159	singlet	-71.485734	6.24	50355	198.591	6.26E-03	1.54E-01	-6.55E-02	-1.12E-01	2.02E-01
160	singlet	-71.485493	6.25	50408	198.382	3.18E-03	8.60E-02	1.07E-01	4.35E-02	1.44E-01
161	singlet	-71.485077	6.26	50499	198.024	2.14E-02	-1.70E-01	-3.30E-01	4.00E-02	3.73E-01
162	singlet	-71.484625	6.27	50599	197.635	1.78E-02	1.27E-01	3.15E-01	1.59E-02	3.40E-01
163	singlet	-71.484205	6.28	50691	197.277	9.67E-03	-6.45E-02	-1.95E-01	-1.42E-01	2.50E-01
164	singlet	-71.483832	6.29	50773	196.958	2.66E-02	1.62E-01	3.71E-01	9.14E-02	4.15E-01
165	singlet	-71.483783	6.30	50783	196.917	3.30E-02	1.25E-01	4.19E-01	-1.51E-01	4.63E-01
166	singlet	-71.483338	6.31	50881	196.539	4.53E-02	1.41E-01	3.65E-01	3.74E-01	5.41E-01
167	singlet	-71.482767	6.32	51006	196.056	3.44E-02	3.36E-01	-2.75E-01	-1.82E-01	4.71E-01
168	singlet	-71.482522	6.33	51060	195.849	2.27E-02	3.19E-01	7.58E-02	1.97E-01	3.83E-01
169	singlet	-71.482416	6.33	51084	195.760	2.07E-03	-1.07E-01	1.06E-02	-4.25E-02	1.15E-01
170	singlet	-71.482266	6.34	51116	195.634	1.34E-02	-3.66E-02	-2.91E-01	-6.08E-03	2.94E-01
171	singlet	-71.482060	6.34	51162	195.461	4.35E-03	1.27E-01	-2.82E-02	1.04E-01	1.67E-01
172	singlet	-71.481591	6.36	51265	195.069	1.69E-02	2.40E-02	-3.20E-01	-7.47E-02	3.30E-01
173	singlet	-71.481451	6.36	51295	194.952	2.72E-02	-3.39E-02	-3.67E-01	-1.96E-01	4.18E-01
174	singlet	-71.481071	6.37	51379	194.635	1.42E-02	-9.81E-02	-2.84E-01	-1.90E-02	3.01E-01
175	singlet	-71.480970	6.37	51401	194.551	4.52E-03	-6.87E-03	1.03E-01	-1.34E-01	1.70E-01
176	singlet	-71.480720	6.38	51456	194.344	4.08E-02	1.11E-01	-4.51E-01	-2.11E-01	5.11E-01
177	singlet	-71.480518	6.39	51500	194.177	2.73E-02	2.64E-01	9.68E-02	-3.09E-01	4.18E-01
178	singlet	-71.480169	6.39	51577	193.888	5.46E-03	-1.17E-02	2.64E-02	-1.84E-01	1.86E-01
179	singlet	-71.480004	6.40	51613	193.753	2.15E-02	2.04E-02	3.65E-01	-5.92E-02	3.71E-01
180	singlet	-71.479810	6.40	51655	193.592	5.97E-02	6.95E-02	6.11E-01	4.49E-02	6.16E-01
181	singlet	-71.479412	6.42	51743	193.266	4.22E-02	-1.62E-01	-4.72E-01	-1.38E-01	5.18E-01
182	singlet	-71.479346	6.42	51757	193.212	3.72E-03	-1.44E-01	-4.86E-02	-1.80E-02	1.53E-01
183	singlet	-71.479207	6.42	51788	193.098	2.70E-02	-1.65E-01	-3.73E-01	7.08E-02	4.14E-01
184	singlet	-71.478950	6.43	51844	192.888	1.08E-02	2.26E-01	-1.16E-01	6.39E-02	2.62E-01
185	singlet	-71.478624	6.44	51916	192.622	8.35E-03	-3.33E-02	1.27E-01	1.88E-01	2.30E-01
186	singlet	-71.478435	6.44	51957	192.468	3.96E-02	2.11E-01	4.47E-01	-7.72E-02	5.01E-01
187	singlet	-71.478215	6.45	52005	192.290	1.68E-02	-4.55E-03	2.74E-01	1.77E-01	3.26E-01
188	singlet	-71.477773	6.46	52103	191.931	4.31E-03	-4.85E-02	1.57E-01	1.53E-02	1.65E-01
189	singlet	-71.477685	6.46	52122	191.860	3.50E-03	-1.01E-02	-3.25E-02	1.44E-01	1.48E-01
190	singlet	-71.477171	6.48	52235	191.446	2.81E-02	-7.31E-02	-3.75E-01	-1.76E-01	4.20E-01
191	singlet	-71.476919	6.48	52290	191.244	3.05E-02	3.28E-01	-2.90E-01	1.59E-02	4.38E-01
192	singlet	-71.476493	6.49	52383	190.902	2.25E-03	-1.40E-02	1.13E-01	3.15E-02	1.18E-01
193	singlet	-71.476327	6.50	52420	190.770	2.31E-02	2.40E-01	-4.16E-02	2.93E-01	3.81E-01
194	singlet	-71.475952	6.51	52502	190.471	1.18E-02	1.63E-01	1.78E-01	-1.24E-01	2.72E-01
195	singlet	-71.475722	6.52	52553	190.287	1.63E-02	-2.32E-01	2.16E-01	-3.51E-02	3.19E-01
196	singlet	-71.475513	6.52	52598	190.122	3.05E-02	1.44E-01	3.23E-01	-2.55E-01	4.37E-01
197	singlet	-71.475345	6.53	52635	189.988	2.46E-03	-5.88E-02	1.01E-01	-4.12E-02	1.24E-01
198	singlet	-71.475145	6.53	52679	189.830	3.43E-02	-1.00E-01	3.61E-01	2.71E-01	4.63E-01
199	singlet	-71.474826	6.54	52749	189.578	7.49E-03	1.43E-01	9.87E-02	1.28E-01	2.16E-01
200	singlet	-71.474609	6.55	52797	189.407	1.00E-02	-1.88E-02	1.96E-01	-1.53E-01	2.50E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.72Osc. strength : 6.51E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.4278	101a	0.0365	2.28
100a	-4.3831	101a	0.0365	97.37

2 singlet∆E (eV): 3.93Osc. strength : 1.22E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.7311	104a	0.5792	1.48
99a	-4.7121	104a	0.5792	5
100a	-4.3831	102a	0.2959	83.18
100a	-4.3831	105a	0.6070	5.11

3 singlet∆E (eV): 4.04Osc. strength : 5.96E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.4278	103a	0.3890	1.83
99a	-4.7121	101a	0.0365	1.57
100a	-4.3831	102a	0.2959	2.09
100a	-4.3831	103a	0.3890	90.3

4 singlet∆E (eV): 4.10Osc. strength : 7.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.7311	102a	0.2959	6.52
97a	-4.7311	105a	0.6070	1.09
99a	-4.7121	102a	0.2959	23.85
99a	-4.7121	103a	0.3890	2.67
99a	-4.7121	105a	0.6070	3.45
99a	-4.7121	109a	1.0196	1.05
100a	-4.3831	104a	0.5792	49.24
100a	-4.3831	105a	0.6070	4.41
100a	-4.3831	108a	0.9496	1.15

5 singlet∆E (eV): 4.12Osc. strength : 3.99E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-5.8240	101a	0.0365	1.76
97a	-4.7311	101a	0.0365	15.17
99a	-4.7121	101a	0.0365	78.59
100a	-4.3831	103a	0.3890	1.72

6 singlet∆E (eV): 4.18Osc. strength : 3.87E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-4.7186	101a	0.0365	1.42
98a	-4.7186	102a	0.2959	42.15
98a	-4.7186	103a	0.3890	5.82
98a	-4.7186	104a	0.5792	17.84
98a	-4.7186	105a	0.6070	20.55
98a	-4.7186	108a	0.9496	4.91
98a	-4.7186	109a	1.0196	2.39

7 singlet∆E (eV): 4.19Osc. strength : 4.13E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.7311	101a	0.0365	2.28
97a	-4.7311	102a	0.2959	31.83
97a	-4.7311	103a	0.3890	2.2
97a	-4.7311	104a	0.5792	28.06
97a	-4.7311	107a	0.8302	3.68
97a	-4.7311	109a	1.0196	3.22
98a	-4.7186	102a	0.2959	1.42
99a	-4.7121	102a	0.2959	10.09
99a	-4.7121	104a	0.5792	8.79
99a	-4.7121	109a	1.0196	1.05

8 singlet∆E (eV): 4.25Osc. strength : 7.59E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.7311	101a	0.0365	44.09
97a	-4.7311	102a	0.2959	1.02
97a	-4.7311	103a	0.3890	1.88
97a	-4.7311	106a	0.8051	6.85
97a	-4.7311	110a	1.1062	3.22
97a	-4.7311	112a	1.1933	1.26
98a	-4.7186	101a	0.0365	20.01
98a	-4.7186	106a	0.8051	2.02
99a	-4.7121	101a	0.0365	11.34
99a	-4.7121	106a	0.8051	2.22

9 singlet∆E (eV): 4.26Osc. strength : 2.26E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.7311	101a	0.0365	15.02
97a	-4.7311	106a	0.8051	3.48
98a	-4.7186	101a	0.0365	60.53
98a	-4.7186	106a	0.8051	6.24
98a	-4.7186	107a	0.8302	1.84
98a	-4.7186	110a	1.1062	1.7
98a	-4.7186	111a	1.1140	1.72
98a	-4.7186	112a	1.1933	1.49
99a	-4.7121	101a	0.0365	1.28

10 singlet∆E (eV): 4.28Osc. strength : 1.01E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.7311	101a	0.0365	20.28
97a	-4.7311	103a	0.3890	12.06
97a	-4.7311	106a	0.8051	22.56
97a	-4.7311	110a	1.1062	8.14
97a	-4.7311	112a	1.1933	6.26
98a	-4.7186	106a	0.8051	2.44
99a	-4.7121	101a	0.0365	4.14
99a	-4.7121	103a	0.3890	5.15
99a	-4.7121	106a	0.8051	7.93
99a	-4.7121	110a	1.1062	2.45

11 singlet∆E (eV): 4.30Osc. strength : 3.05E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.7311	101a	0.0365	1.41
97a	-4.7311	106a	0.8051	1.75
98a	-4.7186	101a	0.0365	16.57
98a	-4.7186	103a	0.3890	1.83
98a	-4.7186	106a	0.8051	36.01
98a	-4.7186	107a	0.8302	7.85
98a	-4.7186	108a	0.9496	4.49
98a	-4.7186	110a	1.1062	5.64
98a	-4.7186	111a	1.1140	4.97
98a	-4.7186	112a	1.1933	7.07

12 singlet∆E (eV): 4.35Osc. strength : 6.01E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-4.7186	106a	0.8051	3.87
99a	-4.7121	103a	0.3890	3.52
99a	-4.7121	108a	0.9496	1.37
99a	-4.7121	110a	1.1062	1.72
99a	-4.7121	112a	1.1933	1.41
100a	-4.3831	105a	0.6070	1.37
100a	-4.3831	106a	0.8051	71.86
100a	-4.3831	107a	0.8302	4.1

13 singlet∆E (eV): 4.39Osc. strength : 5.19E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.4278	102a	0.2959	2.4
97a	-4.7311	104a	0.5792	2.27
99a	-4.7121	104a	0.5792	8.76
99a	-4.7121	105a	0.6070	1.1
99a	-4.7121	108a	0.9496	2.27
100a	-4.3831	102a	0.2959	8.96
100a	-4.3831	103a	0.3890	2.71
100a	-4.3831	104a	0.5792	4.24
100a	-4.3831	105a	0.6070	44.06
100a	-4.3831	107a	0.8302	6.6

14 singlet∆E (eV): 4.44Osc. strength : 6.83E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-5.8240	103a	0.3890	1.15
97a	-4.7311	102a	0.2959	5.97
97a	-4.7311	103a	0.3890	10.62
99a	-4.7121	102a	0.2959	24.22
99a	-4.7121	103a	0.3890	41.18
100a	-4.3831	104a	0.5792	6.9
100a	-4.3831	106a	0.8051	2.1
100a	-4.3831	107a	0.8302	1.13

15 singlet∆E (eV): 4.50Osc. strength : 1.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.4278	102a	0.2959	1.02
97a	-4.7311	103a	0.3890	1.54
97a	-4.7311	104a	0.5792	2.43
99a	-4.7121	103a	0.3890	3.01
99a	-4.7121	104a	0.5792	7.83
100a	-4.3831	104a	0.5792	12.68
100a	-4.3831	105a	0.6070	14.45
100a	-4.3831	106a	0.8051	4.95
100a	-4.3831	107a	0.8302	37.26
100a	-4.3831	109a	1.0196	5.56

16 singlet∆E (eV): 4.52Osc. strength : 2.82E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.7311	102a	0.2959	7.92
97a	-4.7311	103a	0.3890	4.68
99a	-4.7121	102a	0.2959	23.21
99a	-4.7121	103a	0.3890	22.03
99a	-4.7121	109a	1.0196	1.73
100a	-4.3831	104a	0.5792	17.55
100a	-4.3831	105a	0.6070	11.36
100a	-4.3831	107a	0.8302	3.95
100a	-4.3831	108a	0.9496	1

17 singlet∆E (eV): 4.55Osc. strength : 3.29E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.4278	102a	0.2959	1.37
97a	-4.7311	104a	0.5792	2.65
99a	-4.7121	104a	0.5792	8.35
99a	-4.7121	105a	0.6070	2.14
100a	-4.3831	105a	0.6070	6.04
100a	-4.3831	106a	0.8051	3.16
100a	-4.3831	107a	0.8302	27.63
100a	-4.3831	108a	0.9496	2.69
100a	-4.3831	109a	1.0196	24.25
100a	-4.3831	110a	1.1062	4.05

18 singlet∆E (eV): 4.59Osc. strength : 2.06E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-4.7186	102a	0.2959	24.52
98a	-4.7186	103a	0.3890	49.28
98a	-4.7186	104a	0.5792	1.29
98a	-4.7186	105a	0.6070	1.19
98a	-4.7186	106a	0.8051	2.17
98a	-4.7186	108a	0.9496	2.03
98a	-4.7186	109a	1.0196	1.05
99a	-4.7121	105a	0.6070	1.14
99a	-4.7121	106a	0.8051	1.8
100a	-4.3831	108a	0.9496	5.22

19 singlet∆E (eV): 4.61Osc. strength : 4.20E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.7311	105a	0.6070	1.71
98a	-4.7186	102a	0.2959	3.3
98a	-4.7186	103a	0.3890	10.54
99a	-4.7121	102a	0.2959	1.95
99a	-4.7121	105a	0.6070	6.86
99a	-4.7121	106a	0.8051	4.79
99a	-4.7121	109a	1.0196	2.57
99a	-4.7121	111a	1.1140	1.54
100a	-4.3831	104a	0.5792	1.05
100a	-4.3831	105a	0.6070	2.41

Warning: Σc²_i < 50 %

20 singlet∆E (eV): 4.63Osc. strength : 1.05E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.7311	102a	0.2959	27.41
97a	-4.7311	103a	0.3890	18.81
97a	-4.7311	104a	0.5792	7.48
97a	-4.7311	106a	0.8051	9.62
97a	-4.7311	107a	0.8302	2.52
97a	-4.7311	109a	1.0196	5.56
97a	-4.7311	110a	1.1062	1.01
99a	-4.7121	102a	0.2959	6.63
99a	-4.7121	103a	0.3890	1.47
99a	-4.7121	107a	0.8302	1.18

21 singlet∆E (eV): 4.66Osc. strength : 4.86E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.7311	102a	0.2959	1.33
97a	-4.7311	103a	0.3890	1.06
98a	-4.7186	102a	0.2959	12.96
98a	-4.7186	103a	0.3890	11.44
98a	-4.7186	104a	0.5792	3.44
98a	-4.7186	105a	0.6070	5.48
98a	-4.7186	108a	0.9496	6.2
98a	-4.7186	109a	1.0196	5.26
98a	-4.7186	111a	1.1140	1.76
98a	-4.7186	115a	1.4428	1.39

22 singlet∆E (eV): 4.67Osc. strength : 1.61E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.7311	103a	0.3890	3.71
97a	-4.7311	112a	1.1933	1.07
98a	-4.7186	102a	0.2959	7.4
98a	-4.7186	103a	0.3890	12.78
98a	-4.7186	104a	0.5792	3.41
98a	-4.7186	105a	0.6070	4.45
98a	-4.7186	108a	0.9496	5.72
98a	-4.7186	109a	1.0196	3.18
98a	-4.7186	111a	1.1140	1.34
98a	-4.7186	115a	1.4428	1.15

Warning: Σc²_i < 50 %

23 singlet∆E (eV): 4.68Osc. strength : 1.41E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.7311	102a	0.2959	8.12
97a	-4.7311	103a	0.3890	35.35
97a	-4.7311	104a	0.5792	6.08
97a	-4.7311	106a	0.8051	7.28
97a	-4.7311	107a	0.8302	4.55
97a	-4.7311	109a	1.0196	6.81
97a	-4.7311	112a	1.1933	5.15
98a	-4.7186	104a	0.5792	1.57
98a	-4.7186	108a	0.9496	1.2
99a	-4.7121	102a	0.2959	1.68

24 singlet∆E (eV): 4.71Osc. strength : 6.18E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.4278	104a	0.5792	1.33
97a	-4.7311	105a	0.6070	1.84
97a	-4.7311	106a	0.8051	2.65
98a	-4.7186	103a	0.3890	2.13
99a	-4.7121	103a	0.3890	2
99a	-4.7121	104a	0.5792	1.73
99a	-4.7121	105a	0.6070	2.95
99a	-4.7121	106a	0.8051	19.28
99a	-4.7121	107a	0.8302	5.38
99a	-4.7121	109a	1.0196	1.66

Warning: Σc²_i < 50 %

25 singlet∆E (eV): 4.78Osc. strength : 1.97E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.4278	101a	0.0365	12.86
97a	-4.7311	104a	0.5792	1.07
99a	-4.7121	104a	0.5792	7.3
99a	-4.7121	107a	0.8302	4
99a	-4.7121	108a	0.9496	1.05
99a	-4.7121	109a	1.0196	3.78
99a	-4.7121	110a	1.1062	2.23
99a	-4.7121	112a	1.1933	1.55
99a	-4.7121	114a	1.3440	1.94
99a	-4.7121	115a	1.4428	1.11

Warning: Σc²_i < 50 %

26 singlet∆E (eV): 4.79Osc. strength : 1.10E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-5.7307	101a	0.0365	1.4
96a	-5.4278	101a	0.0365	49.89
97a	-4.7311	104a	0.5792	4.43
99a	-4.7121	104a	0.5792	14.15
99a	-4.7121	107a	0.8302	5.41
100a	-4.3831	101a	0.0365	1.12
100a	-4.3831	109a	1.0196	8.58
100a	-4.3831	114a	1.3440	3.36

27 singlet∆E (eV): 4.81Osc. strength : 2.45E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-5.9198	106a	0.8051	1.4
96a	-5.4278	101a	0.0365	30.78
97a	-4.7311	104a	0.5792	2.89
99a	-4.7121	104a	0.5792	8.44
99a	-4.7121	107a	0.8302	1.58
99a	-4.7121	109a	1.0196	2.02
99a	-4.7121	110a	1.1062	1.66
99a	-4.7121	112a	1.1933	3.52
100a	-4.3831	107a	0.8302	1.32
100a	-4.3831	109a	1.0196	3.96

28 singlet∆E (eV): 4.82Osc. strength : 1.05E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.7311	104a	0.5792	1.38
98a	-4.7186	104a	0.5792	48.68
98a	-4.7186	105a	0.6070	23.34
98a	-4.7186	108a	0.9496	3.86
98a	-4.7186	109a	1.0196	2.19
98a	-4.7186	111a	1.1140	8.89
98a	-4.7186	112a	1.1933	2.4
98a	-4.7186	113a	1.2912	1.1
98a	-4.7186	114a	1.3440	2.14

29 singlet∆E (eV): 4.84Osc. strength : 1.71E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.7311	105a	0.6070	1.49
97a	-4.7311	107a	0.8302	1.93
99a	-4.7121	102a	0.2959	1.18
99a	-4.7121	105a	0.6070	41.77
99a	-4.7121	106a	0.8051	2.85
99a	-4.7121	107a	0.8302	3.76
99a	-4.7121	108a	0.9496	5.47
99a	-4.7121	109a	1.0196	1.48
99a	-4.7121	115a	1.4428	1.36
100a	-4.3831	108a	0.9496	1.19

30 singlet∆E (eV): 4.86Osc. strength : 5.65E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.7311	104a	0.5792	1.15
97a	-4.7311	105a	0.6070	41.85
97a	-4.7311	107a	0.8302	2.08
97a	-4.7311	108a	0.9496	5.64
97a	-4.7311	111a	1.1140	2.16
97a	-4.7311	112a	1.1933	1.09
98a	-4.7186	105a	0.6070	1.68
99a	-4.7121	105a	0.6070	20.07
99a	-4.7121	106a	0.8051	1.28
100a	-4.3831	108a	0.9496	3.25

31 singlet∆E (eV): 4.87Osc. strength : 1.25E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.7311	105a	0.6070	27.53
97a	-4.7311	106a	0.8051	2.18
97a	-4.7311	107a	0.8302	2.5
97a	-4.7311	111a	1.1140	1.32
99a	-4.7121	104a	0.5792	2.41
99a	-4.7121	105a	0.6070	5.66
99a	-4.7121	106a	0.8051	5.76
99a	-4.7121	107a	0.8302	9.92
99a	-4.7121	108a	0.9496	1.73
99a	-4.7121	109a	1.0196	1.78

32 singlet∆E (eV): 4.89Osc. strength : 3.13E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.4278	102a	0.2959	1.83
97a	-4.7311	104a	0.5792	11.35
97a	-4.7311	105a	0.6070	1.91
97a	-4.7311	107a	0.8302	1.02
97a	-4.7311	109a	1.0196	2.7
97a	-4.7311	113a	1.2912	1.22
97a	-4.7311	114a	1.3440	1.02
99a	-4.7121	107a	0.8302	28.3
99a	-4.7121	108a	0.9496	1
99a	-4.7121	110a	1.1062	1.43

33 singlet∆E (eV): 4.90Osc. strength : 4.45E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.7311	102a	0.2959	2.59
97a	-4.7311	104a	0.5792	14.28
97a	-4.7311	105a	0.6070	1.87
97a	-4.7311	107a	0.8302	19.34
97a	-4.7311	109a	1.0196	6.7
97a	-4.7311	113a	1.2912	3.86
97a	-4.7311	114a	1.3440	1.74
97a	-4.7311	115a	1.4428	1.08
98a	-4.7186	107a	0.8302	2.88
99a	-4.7121	104a	0.5792	6.37

34 singlet∆E (eV): 4.91Osc. strength : 1.69E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.7311	106a	0.8051	2.58
97a	-4.7311	107a	0.8302	2.66
98a	-4.7186	104a	0.5792	1.93
98a	-4.7186	106a	0.8051	3.94
98a	-4.7186	107a	0.8302	15.51
98a	-4.7186	109a	1.0196	5.98
98a	-4.7186	112a	1.1933	1.96
98a	-4.7186	114a	1.3440	2.71
98a	-4.7186	116a	1.4826	1.23
99a	-4.7121	106a	0.8051	11.81

35 singlet∆E (eV): 4.92Osc. strength : 8.91E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.7311	106a	0.8051	2.93
97a	-4.7311	107a	0.8302	2.44
97a	-4.7311	109a	1.0196	1.72
97a	-4.7311	110a	1.1062	4.76
97a	-4.7311	112a	1.1933	3.18
97a	-4.7311	113a	1.2912	1.75
97a	-4.7311	116a	1.4826	2.15
98a	-4.7186	104a	0.5792	3.82
98a	-4.7186	106a	0.8051	2.08
98a	-4.7186	107a	0.8302	13.19

Warning: Σc²_i < 50 %

36 singlet∆E (eV): 4.92Osc. strength : 2.01E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.7311	106a	0.8051	1.98
97a	-4.7311	107a	0.8302	8.78
97a	-4.7311	109a	1.0196	4.61
97a	-4.7311	110a	1.1062	19.48
97a	-4.7311	112a	1.1933	13.01
97a	-4.7311	113a	1.2912	2.67
97a	-4.7311	116a	1.4826	5.18
98a	-4.7186	104a	0.5792	1.45
98a	-4.7186	106a	0.8051	1.04
98a	-4.7186	107a	0.8302	4.13

37 singlet∆E (eV): 4.96Osc. strength : 3.57E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.7311	105a	0.6070	1.01
98a	-4.7186	102a	0.2959	5.2
98a	-4.7186	103a	0.3890	1.66
98a	-4.7186	104a	0.5792	2.26
98a	-4.7186	105a	0.6070	28.37
98a	-4.7186	107a	0.8302	7.31
98a	-4.7186	108a	0.9496	15.07
98a	-4.7186	109a	1.0196	5.55
98a	-4.7186	110a	1.1062	3.13
98a	-4.7186	111a	1.1140	4.5

38 singlet∆E (eV): 5.01Osc. strength : 5.02E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.4278	102a	0.2959	4.16
96a	-5.4278	103a	0.3890	2.11
96a	-5.4278	106a	0.8051	3.92
97a	-4.7311	107a	0.8302	1.46
97a	-4.7311	109a	1.0196	2.56
97a	-4.7311	110a	1.1062	2.49
97a	-4.7311	112a	1.1933	3.17
97a	-4.7311	115a	1.4428	1.24
98a	-4.7186	110a	1.1062	1.25
98a	-4.7186	113a	1.2912	1.62

Warning: Σc²_i < 50 %

39 singlet∆E (eV): 5.02Osc. strength : 2.18E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-5.7307	101a	0.0365	2.86
96a	-5.4278	102a	0.2959	22.4
96a	-5.4278	103a	0.3890	1.47
96a	-5.4278	106a	0.8051	1.12
96a	-5.4278	109a	1.0196	1.13
97a	-4.7311	104a	0.5792	1.95
97a	-4.7311	107a	0.8302	3.95
97a	-4.7311	112a	1.1933	3.37
97a	-4.7311	113a	1.2912	1.36
97a	-4.7311	114a	1.3440	1.06

Warning: Σc²_i < 50 %

40 singlet∆E (eV): 5.03Osc. strength : 6.99E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-5.8240	101a	0.0365	1.96
95a	-5.7307	101a	0.0365	5.85
96a	-5.4278	102a	0.2959	11.03
97a	-4.7311	107a	0.8302	2.58
97a	-4.7311	108a	0.9496	2.34
97a	-4.7311	115a	1.4428	1.32
98a	-4.7186	104a	0.5792	1.34
98a	-4.7186	105a	0.6070	2.31
98a	-4.7186	106a	0.8051	3.14
98a	-4.7186	107a	0.8302	11.63

Warning: Σc²_i < 50 %

41 singlet∆E (eV): 5.04Osc. strength : 1.20E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-5.8240	101a	0.0365	13.62
95a	-5.7307	101a	0.0365	61.53
96a	-5.4278	101a	0.0365	1.46
96a	-5.4278	103a	0.3890	2.11
98a	-4.7186	107a	0.8302	1.6
98a	-4.7186	112a	1.1933	1.25
98a	-4.7186	113a	1.2912	1.7
98a	-4.7186	114a	1.3440	1.08
99a	-4.7121	101a	0.0365	1.2
100a	-4.3831	114a	1.3440	3.84

42 singlet∆E (eV): 5.05Osc. strength : 3.97E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-5.7307	101a	0.0365	3.93
96a	-5.4278	102a	0.2959	11.33
96a	-5.4278	103a	0.3890	3.65
96a	-5.4278	106a	0.8051	1.26
97a	-4.7311	107a	0.8302	15.43
97a	-4.7311	108a	0.9496	3.61
97a	-4.7311	109a	1.0196	3.92
97a	-4.7311	110a	1.1062	6.73
97a	-4.7311	112a	1.1933	2.22
97a	-4.7311	114a	1.3440	1.36

43 singlet∆E (eV): 5.06Osc. strength : 1.88E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.4278	102a	0.2959	26.64
96a	-5.4278	103a	0.3890	2.11
96a	-5.4278	105a	0.6070	1.12
96a	-5.4278	106a	0.8051	1.75
97a	-4.7311	107a	0.8302	3.61
97a	-4.7311	108a	0.9496	3.95
97a	-4.7311	109a	1.0196	4.47
99a	-4.7121	108a	0.9496	4.12
99a	-4.7121	109a	1.0196	1.54
99a	-4.7121	112a	1.1933	4.68

44 singlet∆E (eV): 5.07Osc. strength : 5.42E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-5.9921	101a	0.0365	1.63
94a	-5.8240	101a	0.0365	1.66
97a	-4.7311	107a	0.8302	1.33
97a	-4.7311	109a	1.0196	3.54
97a	-4.7311	112a	1.1933	1.87
98a	-4.7186	106a	0.8051	1.38
98a	-4.7186	107a	0.8302	5.77
98a	-4.7186	112a	1.1933	1.27
99a	-4.7121	108a	0.9496	4.6
99a	-4.7121	109a	1.0196	6.81

Warning: Σc²_i < 50 %

45 singlet∆E (eV): 5.10Osc. strength : 1.94E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.0499	103a	0.3890	2.97
90a	-6.2670	101a	0.0365	2.2
92a	-5.9921	101a	0.0365	25.81
93a	-5.9198	101a	0.0365	4.9
94a	-5.8240	101a	0.0365	27.94
95a	-5.7307	101a	0.0365	3.15
96a	-5.4278	103a	0.3890	12.36
99a	-4.7121	108a	0.9496	3.29
99a	-4.7121	112a	1.1933	1.25
100a	-4.3831	111a	1.1140	2.43

46 singlet∆E (eV): 5.12Osc. strength : 6.64E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-5.8240	101a	0.0365	21.24
95a	-5.7307	101a	0.0365	12.88
95a	-5.7307	103a	0.3890	1.96
96a	-5.4278	103a	0.3890	47.69
100a	-4.3831	103a	0.3890	1.4
100a	-4.3831	113a	1.2912	1.22
100a	-4.3831	116a	1.4826	1.31

47 singlet∆E (eV): 5.13Osc. strength : 3.71E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-5.8240	101a	0.0365	2.34
94a	-5.8240	102a	0.2959	1.46
96a	-5.4278	102a	0.2959	1.73
96a	-5.4278	103a	0.3890	1.7
96a	-5.4278	104a	0.5792	2.44
97a	-4.7311	107a	0.8302	1.76
97a	-4.7311	109a	1.0196	3.27
97a	-4.7311	110a	1.1062	1.37
97a	-4.7311	112a	1.1933	1.64
99a	-4.7121	107a	0.8302	10.62

Warning: Σc²_i < 50 %

48 singlet∆E (eV): 5.17Osc. strength : 9.40E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.0499	103a	0.3890	3.83
90a	-6.2670	101a	0.0365	3.3
92a	-5.9921	101a	0.0365	30.85
93a	-5.9198	101a	0.0365	1.6
94a	-5.8240	101a	0.0365	20.28
95a	-5.7307	101a	0.0365	2.79
95a	-5.7307	102a	0.2959	7.1
96a	-5.4278	103a	0.3890	7.95
99a	-4.7121	110a	1.1062	1.1
99a	-4.7121	113a	1.2912	1.87

49 singlet∆E (eV): 5.18Osc. strength : 3.10E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-5.9921	101a	0.0365	4.25
94a	-5.8240	101a	0.0365	2.88
96a	-5.4278	103a	0.3890	3.15
97a	-4.7311	108a	0.9496	4.45
97a	-4.7311	110a	1.1062	2.42
97a	-4.7311	112a	1.1933	3
99a	-4.7121	107a	0.8302	1.18
99a	-4.7121	108a	0.9496	5.89
99a	-4.7121	109a	1.0196	1.07
99a	-4.7121	110a	1.1062	5.93

Warning: Σc²_i < 50 %

50 singlet∆E (eV): 5.19Osc. strength : 2.80E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-5.9921	101a	0.0365	2.28
95a	-5.7307	102a	0.2959	3.92
96a	-5.4278	106a	0.8051	2.07
97a	-4.7311	105a	0.6070	4.1
97a	-4.7311	108a	0.9496	3.91
97a	-4.7311	109a	1.0196	1.7
97a	-4.7311	111a	1.1140	8.95
97a	-4.7311	112a	1.1933	3.09
97a	-4.7311	113a	1.2912	1.7
99a	-4.7121	107a	0.8302	2.32

Warning: Σc²_i < 50 %

51 singlet∆E (eV): 5.20Osc. strength : 1.69E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-5.8240	102a	0.2959	1.14
95a	-5.7307	102a	0.2959	6.55
96a	-5.4278	104a	0.5792	3.69
96a	-5.4278	105a	0.6070	1.16
97a	-4.7311	105a	0.6070	3.6
97a	-4.7311	107a	0.8302	4.17
97a	-4.7311	108a	0.9496	21.35
97a	-4.7311	109a	1.0196	3.78
97a	-4.7311	110a	1.1062	1.85
97a	-4.7311	111a	1.1140	10.04

52 singlet∆E (eV): 5.20Osc. strength : 2.38E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-5.8240	102a	0.2959	2.53
95a	-5.7307	102a	0.2959	4.59
96a	-5.4278	104a	0.5792	7.44
97a	-4.7311	108a	0.9496	10.71
97a	-4.7311	110a	1.1062	1.31
97a	-4.7311	113a	1.2912	1.38
97a	-4.7311	116a	1.4826	1.49
98a	-4.7186	109a	1.0196	1.24
99a	-4.7121	109a	1.0196	1.66
99a	-4.7121	110a	1.1062	3.97

Warning: Σc²_i < 50 %

53 singlet∆E (eV): 5.22Osc. strength : 2.20E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-4.7186	104a	0.5792	1.81
98a	-4.7186	105a	0.6070	2.49
98a	-4.7186	106a	0.8051	6.12
98a	-4.7186	108a	0.9496	17.09
98a	-4.7186	109a	1.0196	19.03
98a	-4.7186	110a	1.1062	30.63
98a	-4.7186	111a	1.1140	3.46
98a	-4.7186	117a	1.5787	1.22
98a	-4.7186	118a	1.7244	1.78
99a	-4.7121	113a	1.2912	1.2

54 singlet∆E (eV): 5.22Osc. strength : 6.74E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-5.9921	101a	0.0365	1.41
93a	-5.9198	101a	0.0365	2.47
94a	-5.8240	101a	0.0365	1.02
94a	-5.8240	102a	0.2959	1.97
95a	-5.7307	102a	0.2959	15.97
96a	-5.4278	103a	0.3890	1.45
96a	-5.4278	107a	0.8302	2.91
97a	-4.7311	111a	1.1140	1.42
98a	-4.7186	110a	1.1062	1.83
99a	-4.7121	108a	0.9496	6.86

Warning: Σc²_i < 50 %

55 singlet∆E (eV): 5.25Osc. strength : 3.35E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-5.9198	101a	0.0365	2.04
95a	-5.7307	102a	0.2959	22.96
95a	-5.7307	105a	0.6070	1.94
96a	-5.4278	103a	0.3890	1.4
97a	-4.7311	108a	0.9496	1.74
97a	-4.7311	111a	1.1140	4.03
98a	-4.7186	111a	1.1140	1.44
99a	-4.7121	109a	1.0196	2.44
99a	-4.7121	110a	1.1062	4.39
99a	-4.7121	111a	1.1140	11.15

56 singlet∆E (eV): 5.25Osc. strength : 9.75E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-5.9198	101a	0.0365	4.04
94a	-5.8240	102a	0.2959	16.29
96a	-5.4278	104a	0.5792	10.68
97a	-4.7311	106a	0.8051	4.41
97a	-4.7311	110a	1.1062	6.93
97a	-4.7311	111a	1.1140	2.15
97a	-4.7311	112a	1.1933	4.87
99a	-4.7121	106a	0.8051	1.3
99a	-4.7121	108a	0.9496	4.82
99a	-4.7121	111a	1.1140	8.43

57 singlet∆E (eV): 5.26Osc. strength : 1.01E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-5.9198	101a	0.0365	1.98
94a	-5.8240	102a	0.2959	4.09
95a	-5.7307	102a	0.2959	2.29
96a	-5.4278	104a	0.5792	1.58
97a	-4.7311	104a	0.5792	1.09
97a	-4.7311	106a	0.8051	19.23
97a	-4.7311	107a	0.8302	1.38
97a	-4.7311	108a	0.9496	1.88
97a	-4.7311	109a	1.0196	2.77
97a	-4.7311	110a	1.1062	18.07

58 singlet∆E (eV): 5.26Osc. strength : 6.64E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-5.9198	101a	0.0365	1.03
94a	-5.8240	102a	0.2959	1.19
98a	-4.7186	104a	0.5792	4.13
98a	-4.7186	106a	0.8051	15.11
98a	-4.7186	107a	0.8302	8.6
98a	-4.7186	108a	0.9496	5.61
98a	-4.7186	109a	1.0196	5.74
98a	-4.7186	110a	1.1062	3.47
98a	-4.7186	111a	1.1140	35.58
98a	-4.7186	112a	1.1933	2.74

59 singlet∆E (eV): 5.28Osc. strength : 1.62E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-5.9921	101a	0.0365	7.46
93a	-5.9198	101a	0.0365	75.9
94a	-5.8240	102a	0.2959	1.07
94a	-5.8240	103a	0.3890	1.45
95a	-5.7307	102a	0.2959	1.72

60 singlet∆E (eV): 5.33Osc. strength : 4.34E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-5.9198	102a	0.2959	4.06
93a	-5.9198	103a	0.3890	1.18
94a	-5.8240	102a	0.2959	4.19
94a	-5.8240	103a	0.3890	3.63
95a	-5.7307	103a	0.3890	4.44
95a	-5.7307	104a	0.5792	1.85
96a	-5.4278	104a	0.5792	6.54
96a	-5.4278	105a	0.6070	2.23
97a	-4.7311	109a	1.0196	4.86
99a	-4.7121	108a	0.9496	1.88

Warning: Σc²_i < 50 %

61 singlet∆E (eV): 5.34Osc. strength : 4.76E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-5.7307	102a	0.2959	3.63
95a	-5.7307	103a	0.3890	8.4
98a	-4.7186	105a	0.6070	1.11
98a	-4.7186	106a	0.8051	1.08
98a	-4.7186	107a	0.8302	2.38
98a	-4.7186	109a	1.0196	10.08
98a	-4.7186	110a	1.1062	4.19
98a	-4.7186	111a	1.1140	5.35
98a	-4.7186	112a	1.1933	2.27
98a	-4.7186	113a	1.2912	6.33

Warning: Σc²_i < 50 %

62 singlet∆E (eV): 5.35Osc. strength : 1.44E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-5.9198	102a	0.2959	23.87
93a	-5.9198	103a	0.3890	1.03
93a	-5.9198	104a	0.5792	2.11
93a	-5.9198	105a	0.6070	1.05
94a	-5.8240	103a	0.3890	5.76
94a	-5.8240	104a	0.5792	1.41
95a	-5.7307	103a	0.3890	2.82
95a	-5.7307	104a	0.5792	5.43
97a	-4.7311	113a	1.2912	2.01
99a	-4.7121	108a	0.9496	1.6

Warning: Σc²_i < 50 %

63 singlet∆E (eV): 5.35Osc. strength : 1.90E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-5.9198	102a	0.2959	1.32
94a	-5.8240	102a	0.2959	2.21
95a	-5.7307	102a	0.2959	2.08
95a	-5.7307	103a	0.3890	10.29
97a	-4.7311	109a	1.0196	1.02
97a	-4.7311	111a	1.1140	1.47
97a	-4.7311	113a	1.2912	1.05
98a	-4.7186	109a	1.0196	11.43
98a	-4.7186	110a	1.1062	4.49
98a	-4.7186	111a	1.1140	7.51

Warning: Σc²_i < 50 %

64 singlet∆E (eV): 5.37Osc. strength : 1.15E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-5.9198	102a	0.2959	5.84
93a	-5.9198	104a	0.5792	1.83
94a	-5.8240	102a	0.2959	10.53
94a	-5.8240	103a	0.3890	7.78
95a	-5.7307	103a	0.3890	6.21
96a	-5.4278	106a	0.8051	1.83
97a	-4.7311	113a	1.2912	1.84
97a	-4.7311	114a	1.3440	1.19
98a	-4.7186	108a	0.9496	1.38
98a	-4.7186	109a	1.0196	1.14

Warning: Σc²_i < 50 %

65 singlet∆E (eV): 5.38Osc. strength : 1.11E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-5.9198	102a	0.2959	13.57
94a	-5.8240	103a	0.3890	1.59
94a	-5.8240	104a	0.5792	1.25
95a	-5.7307	103a	0.3890	27.43
95a	-5.7307	104a	0.5792	1.97
96a	-5.4278	104a	0.5792	1.02
96a	-5.4278	105a	0.6070	1.1
97a	-4.7311	108a	0.9496	1.99
97a	-4.7311	111a	1.1140	3.39
97a	-4.7311	113a	1.2912	6.91

66 singlet∆E (eV): 5.38Osc. strength : 2.33E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-5.7307	103a	0.3890	1.3
97a	-4.7311	108a	0.9496	2.13
98a	-4.7186	105a	0.6070	1.37
98a	-4.7186	106a	0.8051	2.14
98a	-4.7186	108a	0.9496	22.56
98a	-4.7186	109a	1.0196	2.04
98a	-4.7186	110a	1.1062	14.55
98a	-4.7186	111a	1.1140	2.37
98a	-4.7186	112a	1.1933	22.66
98a	-4.7186	113a	1.2912	4.17

67 singlet∆E (eV): 5.38Osc. strength : 5.75E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-5.9198	102a	0.2959	3.55
95a	-5.7307	103a	0.3890	3.67
97a	-4.7311	108a	0.9496	13.67
97a	-4.7311	109a	1.0196	1.05
97a	-4.7311	111a	1.1140	37.58
97a	-4.7311	113a	1.2912	2.39
97a	-4.7311	120a	1.9001	1.34
98a	-4.7186	108a	0.9496	2.26
99a	-4.7121	108a	0.9496	3.88
99a	-4.7121	111a	1.1140	4.63

68 singlet∆E (eV): 5.40Osc. strength : 1.15E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-5.9198	102a	0.2959	2.44
94a	-5.8240	103a	0.3890	4.6
96a	-5.4278	102a	0.2959	1.4
96a	-5.4278	104a	0.5792	1.03
96a	-5.4278	105a	0.6070	1.31
96a	-5.4278	106a	0.8051	1.95
96a	-5.4278	107a	0.8302	3.98
96a	-5.4278	109a	1.0196	2.18
97a	-4.7311	111a	1.1140	1.97
97a	-4.7311	113a	1.2912	1.41

Warning: Σc²_i < 50 %

69 singlet∆E (eV): 5.41Osc. strength : 3.10E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.7311	104a	0.5792	1.44
97a	-4.7311	108a	0.9496	2.59
97a	-4.7311	109a	1.0196	13.87
97a	-4.7311	111a	1.1140	4.55
97a	-4.7311	113a	1.2912	20.51
97a	-4.7311	114a	1.3440	8.71
97a	-4.7311	118a	1.7244	3.57
97a	-4.7311	120a	1.9001	2.5
99a	-4.7121	109a	1.0196	2.7
99a	-4.7121	110a	1.1062	1.49

70 singlet∆E (eV): 5.44Osc. strength : 9.19E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-5.9921	101a	0.0365	1.7
93a	-5.9198	102a	0.2959	5.54
93a	-5.9198	103a	0.3890	1.27
94a	-5.8240	102a	0.2959	6.23
94a	-5.8240	103a	0.3890	38.53
95a	-5.7307	103a	0.3890	13.97
96a	-5.4278	103a	0.3890	1.13
97a	-4.7311	114a	1.3440	1.64
99a	-4.7121	111a	1.1140	1.17
99a	-4.7121	114a	1.3440	4.58

71 singlet∆E (eV): 5.46Osc. strength : 1.99E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.1862	106a	0.8051	1.11
93a	-5.9198	103a	0.3890	2.97
95a	-5.7307	106a	0.8051	1.3
96a	-5.4278	104a	0.5792	3.53
96a	-5.4278	105a	0.6070	2.27
96a	-5.4278	106a	0.8051	4.39
97a	-4.7311	113a	1.2912	1.29
97a	-4.7311	114a	1.3440	4.18
97a	-4.7311	115a	1.4428	4.42
98a	-4.7186	114a	1.3440	3.16

Warning: Σc²_i < 50 %

72 singlet∆E (eV): 5.47Osc. strength : 2.98E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.2670	101a	0.0365	1.57
90a	-6.2670	103a	0.3890	1.23
90a	-6.2670	106a	0.8051	11.45
90a	-6.2670	107a	0.8302	1.33
91a	-6.1862	103a	0.3890	1.14
91a	-6.1862	108a	0.9496	1.32
91a	-6.1862	110a	1.1062	7.1
91a	-6.1862	111a	1.1140	2.07
91a	-6.1862	112a	1.1933	5.05
92a	-5.9921	102a	0.2959	2.8

Warning: Σc²_i < 50 %

73 singlet∆E (eV): 5.47Osc. strength : 1.94E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.1862	103a	0.3890	1.03
91a	-6.1862	106a	0.8051	5.4
94a	-5.8240	102a	0.2959	2.18
96a	-5.4278	104a	0.5792	7.75
96a	-5.4278	105a	0.6070	16.77
96a	-5.4278	111a	1.1140	1.15
97a	-4.7311	107a	0.8302	1.14
97a	-4.7311	108a	0.9496	1.95
97a	-4.7311	109a	1.0196	4.84
97a	-4.7311	112a	1.1933	1.25

Warning: Σc²_i < 50 %

74 singlet∆E (eV): 5.49Osc. strength : 2.15E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.2670	110a	1.1062	2.2
90a	-6.2670	112a	1.1933	1.59
91a	-6.1862	101a	0.0365	1.52
91a	-6.1862	103a	0.3890	3.67
91a	-6.1862	106a	0.8051	17.32
92a	-5.9921	102a	0.2959	1.35
92a	-5.9921	110a	1.1062	2.21
92a	-5.9921	112a	1.1933	1.83
94a	-5.8240	102a	0.2959	3.2
94a	-5.8240	103a	0.3890	5.62

Warning: Σc²_i < 50 %

75 singlet∆E (eV): 5.49Osc. strength : 4.26E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-5.8240	102a	0.2959	8.73
95a	-5.7307	102a	0.2959	1.64
95a	-5.7307	103a	0.3890	3.03
96a	-5.4278	104a	0.5792	5.88
96a	-5.4278	105a	0.6070	3.06
96a	-5.4278	106a	0.8051	19.17
96a	-5.4278	107a	0.8302	1.5
98a	-4.7186	107a	0.8302	1.31
98a	-4.7186	112a	1.1933	1.4
98a	-4.7186	113a	1.2912	7.43

76 singlet∆E (eV): 5.50Osc. strength : 9.90E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.2670	110a	1.1062	1.53
91a	-6.1862	101a	0.0365	2.3
91a	-6.1862	103a	0.3890	2.07
91a	-6.1862	106a	0.8051	11.49
92a	-5.9921	102a	0.2959	3.02
92a	-5.9921	103a	0.3890	1.11
92a	-5.9921	110a	1.1062	1.77
94a	-5.8240	102a	0.2959	1.69
94a	-5.8240	103a	0.3890	1.57
95a	-5.7307	102a	0.2959	1.77

Warning: Σc²_i < 50 %

77 singlet∆E (eV): 5.51Osc. strength : 2.79E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-5.9921	102a	0.2959	1.99
94a	-5.8240	103a	0.3890	2.67
96a	-5.4278	105a	0.6070	1.81
96a	-5.4278	106a	0.8051	30.67
97a	-4.7311	112a	1.1933	1.44
97a	-4.7311	114a	1.3440	1.79
97a	-4.7311	116a	1.4826	2.22
98a	-4.7186	113a	1.2912	5.69
98a	-4.7186	114a	1.3440	7.49
98a	-4.7186	115a	1.4428	1.02

78 singlet∆E (eV): 5.51Osc. strength : 1.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.1862	106a	0.8051	1.39
92a	-5.9921	102a	0.2959	4.14
94a	-5.8240	102a	0.2959	7.74
94a	-5.8240	103a	0.3890	3.14
95a	-5.7307	102a	0.2959	2.63
95a	-5.7307	103a	0.3890	1.84
96a	-5.4278	102a	0.2959	1.03
96a	-5.4278	104a	0.5792	4.09
96a	-5.4278	105a	0.6070	34.4
97a	-4.7311	113a	1.2912	2.19

79 singlet∆E (eV): 5.53Osc. strength : 5.22E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-5.9921	102a	0.2959	1.75
97a	-4.7311	112a	1.1933	1.47
97a	-4.7311	114a	1.3440	1.31
98a	-4.7186	110a	1.1062	3.22
98a	-4.7186	111a	1.1140	1.6
98a	-4.7186	112a	1.1933	18.79
98a	-4.7186	113a	1.2912	4.67
98a	-4.7186	114a	1.3440	4.52
98a	-4.7186	115a	1.4428	13.45
98a	-4.7186	116a	1.4826	17.03

80 singlet∆E (eV): 5.53Osc. strength : 3.38E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-5.7307	106a	0.8051	2.9
96a	-5.4278	104a	0.5792	1.47
96a	-5.4278	107a	0.8302	1.56
96a	-5.4278	110a	1.1062	1.29
97a	-4.7311	111a	1.1140	2.69
97a	-4.7311	113a	1.2912	3.87
97a	-4.7311	114a	1.3440	2.38
98a	-4.7186	110a	1.1062	1.54
98a	-4.7186	112a	1.1933	4.52
98a	-4.7186	113a	1.2912	8.57

Warning: Σc²_i < 50 %

81 singlet∆E (eV): 5.54Osc. strength : 3.08E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.1862	101a	0.0365	1.31
92a	-5.9921	102a	0.2959	33.66
92a	-5.9921	103a	0.3890	1.68
93a	-5.9198	103a	0.3890	1.63
94a	-5.8240	102a	0.2959	1.84
95a	-5.7307	104a	0.5792	2.29
95a	-5.7307	106a	0.8051	2.77
95a	-5.7307	107a	0.8302	1.34
96a	-5.4278	104a	0.5792	9.85
96a	-5.4278	106a	0.8051	3.47

82 singlet∆E (eV): 5.54Osc. strength : 4.79E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-5.9921	102a	0.2959	9.91
92a	-5.9921	103a	0.3890	1.34
96a	-5.4278	105a	0.6070	1.17
97a	-4.7311	109a	1.0196	1.32
97a	-4.7311	110a	1.1062	1.67
97a	-4.7311	112a	1.1933	5.07
97a	-4.7311	113a	1.2912	1.64
97a	-4.7311	114a	1.3440	20.19
97a	-4.7311	115a	1.4428	1.59
97a	-4.7311	116a	1.4826	19.27

83 singlet∆E (eV): 5.57Osc. strength : 7.84E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.4377	101a	0.0365	1.11
90a	-6.2670	101a	0.0365	6.78
91a	-6.1862	101a	0.0365	80.44
91a	-6.1862	106a	0.8051	1.25
92a	-5.9921	102a	0.2959	1.66

84 singlet∆E (eV): 5.57Osc. strength : 1.75E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.0499	103a	0.3890	1.73
88a	-6.7658	101a	0.0365	4.14
90a	-6.2670	101a	0.0365	28
92a	-5.9921	101a	0.0365	7.86
92a	-5.9921	103a	0.3890	8.85
93a	-5.9198	102a	0.2959	2.19
93a	-5.9198	103a	0.3890	20.24
94a	-5.8240	102a	0.2959	1.52
94a	-5.8240	103a	0.3890	1.13
95a	-5.7307	103a	0.3890	1.21

85 singlet∆E (eV): 5.58Osc. strength : 1.24E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.2670	101a	0.0365	10.7
91a	-6.1862	102a	0.2959	3.98
91a	-6.1862	103a	0.3890	1.01
91a	-6.1862	104a	0.5792	1.2
92a	-5.9921	101a	0.0365	2.22
92a	-5.9921	102a	0.2959	13.7
93a	-5.9198	103a	0.3890	4.11
94a	-5.8240	106a	0.8051	1.47
95a	-5.7307	106a	0.8051	12.92
95a	-5.7307	107a	0.8302	1.14

86 singlet∆E (eV): 5.60Osc. strength : 1.33E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.2670	101a	0.0365	7.07
91a	-6.1862	101a	0.0365	2.14
93a	-5.9198	102a	0.2959	1.33
93a	-5.9198	103a	0.3890	10.41
96a	-5.4278	107a	0.8302	3.89
97a	-4.7311	113a	1.2912	1.02
98a	-4.7186	109a	1.0196	2.1
98a	-4.7186	111a	1.1140	1.15
98a	-4.7186	113a	1.2912	1.92
98a	-4.7186	114a	1.3440	8.13

Warning: Σc²_i < 50 %

87 singlet∆E (eV): 5.61Osc. strength : 1.88E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.7311	112a	1.1933	6.64
97a	-4.7311	113a	1.2912	1.4
97a	-4.7311	115a	1.4428	29.84
97a	-4.7311	116a	1.4826	5.88
97a	-4.7311	117a	1.5787	19.29
97a	-4.7311	120a	1.9001	4.3
98a	-4.7186	117a	1.5787	1.06
99a	-4.7121	112a	1.1933	1.76
99a	-4.7121	115a	1.4428	8.63
99a	-4.7121	116a	1.4826	1.55

88 singlet∆E (eV): 5.61Osc. strength : 2.28E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.2670	101a	0.0365	9.74
91a	-6.1862	101a	0.0365	2.52
91a	-6.1862	106a	0.8051	1.03
92a	-5.9921	101a	0.0365	1.1
92a	-5.9921	102a	0.2959	5.94
93a	-5.9198	102a	0.2959	1.55
93a	-5.9198	103a	0.3890	16.29
94a	-5.8240	103a	0.3890	2.69
96a	-5.4278	105a	0.6070	1.09
96a	-5.4278	107a	0.8302	7.59

Warning: Σc²_i < 50 %

89 singlet∆E (eV): 5.62Osc. strength : 1.64E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.2670	101a	0.0365	1.03
91a	-6.1862	102a	0.2959	1.46
93a	-5.9198	103a	0.3890	1.76
95a	-5.7307	105a	0.6070	1.04
95a	-5.7307	106a	0.8051	2.23
95a	-5.7307	107a	0.8302	1.21
96a	-5.4278	105a	0.6070	1.27
96a	-5.4278	107a	0.8302	13.53
97a	-4.7311	113a	1.2912	3.51
97a	-4.7311	117a	1.5787	6.19

Warning: Σc²_i < 50 %

90 singlet∆E (eV): 5.64Osc. strength : 1.89E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.2670	101a	0.0365	3.72
90a	-6.2670	102a	0.2959	1.91
91a	-6.1862	102a	0.2959	8.22
92a	-5.9921	104a	0.5792	1.54
92a	-5.9921	105a	0.6070	1.67
93a	-5.9198	104a	0.5792	1.3
95a	-5.7307	102a	0.2959	1.59
95a	-5.7307	105a	0.6070	1.62
95a	-5.7307	106a	0.8051	3.34
96a	-5.4278	106a	0.8051	2.04

Warning: Σc²_i < 50 %

91 singlet∆E (eV): 5.66Osc. strength : 7.31E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.7658	101a	0.0365	3.38
89a	-6.4377	101a	0.0365	5.08
90a	-6.2670	101a	0.0365	3.78
90a	-6.2670	102a	0.2959	4.52
90a	-6.2670	103a	0.3890	2.42
91a	-6.1862	101a	0.0365	1.12
91a	-6.1862	104a	0.5792	1.21
92a	-5.9921	102a	0.2959	1.1
92a	-5.9921	103a	0.3890	12.78
92a	-5.9921	105a	0.6070	1.48

Warning: Σc²_i < 50 %

92 singlet∆E (eV): 5.66Osc. strength : 5.76E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.7658	101a	0.0365	4.84
89a	-6.4377	101a	0.0365	6.1
90a	-6.2670	101a	0.0365	5.7
90a	-6.2670	102a	0.2959	4.17
91a	-6.1862	101a	0.0365	2.59
91a	-6.1862	102a	0.2959	7.55
91a	-6.1862	104a	0.5792	3.36
92a	-5.9921	103a	0.3890	22.97
93a	-5.9198	103a	0.3890	13.78
93a	-5.9198	104a	0.5792	1.08

93 singlet∆E (eV): 5.67Osc. strength : 3.76E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.1862	102a	0.2959	1.46
93a	-5.9198	103a	0.3890	1.26
93a	-5.9198	106a	0.8051	1.07
94a	-5.8240	104a	0.5792	2.18
95a	-5.7307	105a	0.6070	1.39
96a	-5.4278	107a	0.8302	1.46
96a	-5.4278	108a	0.9496	1.07
96a	-5.4278	109a	1.0196	1.52
97a	-4.7311	116a	1.4826	1.14
98a	-4.7186	109a	1.0196	1.04

Warning: Σc²_i < 50 %

94 singlet∆E (eV): 5.68Osc. strength : 7.05E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.2670	102a	0.2959	1.69
91a	-6.1862	102a	0.2959	1.93
93a	-5.9198	103a	0.3890	1.01
97a	-4.7311	114a	1.3440	1.41
97a	-4.7311	115a	1.4428	1.23
98a	-4.7186	116a	1.4826	2.25
98a	-4.7186	117a	1.5787	3.32
99a	-4.7121	115a	1.4428	8.63
99a	-4.7121	116a	1.4826	8.25
99a	-4.7121	119a	1.8755	2.23

Warning: Σc²_i < 50 %

95 singlet∆E (eV): 5.69Osc. strength : 9.09E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.1862	102a	0.2959	8.8
91a	-6.1862	103a	0.3890	1.95
91a	-6.1862	104a	0.5792	1.12
92a	-5.9921	104a	0.5792	1.22
93a	-5.9198	104a	0.5792	1.06
94a	-5.8240	104a	0.5792	15.03
94a	-5.8240	106a	0.8051	1.15
95a	-5.7307	104a	0.5792	17.23
95a	-5.7307	106a	0.8051	1.86
95a	-5.7307	110a	1.1062	1.27

96 singlet∆E (eV): 5.71Osc. strength : 1.93E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.7658	101a	0.0365	2.81
89a	-6.4377	101a	0.0365	23.93
90a	-6.2670	102a	0.2959	1.65
91a	-6.1862	102a	0.2959	7.78
91a	-6.1862	103a	0.3890	1.37
92a	-5.9921	103a	0.3890	10.84
92a	-5.9921	104a	0.5792	2.5
93a	-5.9198	104a	0.5792	1.57
94a	-5.8240	104a	0.5792	1.36
95a	-5.7307	104a	0.5792	3.88

97 singlet∆E (eV): 5.72Osc. strength : 2.20E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.7658	101a	0.0365	4.22
89a	-6.4377	101a	0.0365	37.18
90a	-6.2670	102a	0.2959	1.26
91a	-6.1862	102a	0.2959	6.68
92a	-5.9921	103a	0.3890	6.73
92a	-5.9921	105a	0.6070	1.57
93a	-5.9198	104a	0.5792	1.07
94a	-5.8240	103a	0.3890	1.09
95a	-5.7307	104a	0.5792	2.92
95a	-5.7307	105a	0.6070	2.04

98 singlet∆E (eV): 5.73Osc. strength : 2.30E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.2670	102a	0.2959	3.83
91a	-6.1862	102a	0.2959	1.45
91a	-6.1862	104a	0.5792	1.08
93a	-5.9198	102a	0.2959	5.55
93a	-5.9198	106a	0.8051	4.09
94a	-5.8240	104a	0.5792	2.03
94a	-5.8240	112a	1.1933	1
95a	-5.7307	104a	0.5792	9.98
95a	-5.7307	105a	0.6070	1.14
95a	-5.7307	107a	0.8302	1.09

Warning: Σc²_i < 50 %

99 singlet∆E (eV): 5.75Osc. strength : 1.96E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.2670	102a	0.2959	4.6
92a	-5.9921	105a	0.6070	2.44
94a	-5.8240	104a	0.5792	2.29
94a	-5.8240	105a	0.6070	8.48
94a	-5.8240	107a	0.8302	1.04
95a	-5.7307	105a	0.6070	1.9
96a	-5.4278	108a	0.9496	18.05
96a	-5.4278	109a	1.0196	1.45
96a	-5.4278	110a	1.1062	2.59
96a	-5.4278	111a	1.1140	1.31

Warning: Σc²_i < 50 %

100 singlet∆E (eV): 5.75Osc. strength : 2.21E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-5.9198	106a	0.8051	1
94a	-5.8240	104a	0.5792	4
94a	-5.8240	106a	0.8051	3.01
95a	-5.7307	102a	0.2959	1.68
95a	-5.7307	104a	0.5792	2.65
95a	-5.7307	105a	0.6070	39.61
95a	-5.7307	106a	0.8051	1.64
95a	-5.7307	107a	0.8302	4.95
95a	-5.7307	110a	1.1062	1.53
96a	-5.4278	112a	1.1933	2.03

101 singlet∆E (eV): 5.76Osc. strength : 4.25E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.2670	102a	0.2959	1.28
94a	-5.8240	105a	0.6070	5.18
94a	-5.8240	106a	0.8051	2.14
95a	-5.7307	105a	0.6070	4.98
95a	-5.7307	106a	0.8051	1.54
96a	-5.4278	108a	0.9496	10.44
96a	-5.4278	112a	1.1933	4.1
97a	-4.7311	114a	1.3440	6.53
97a	-4.7311	115a	1.4428	2.57
97a	-4.7311	116a	1.4826	11.47

102 singlet∆E (eV): 5.76Osc. strength : 1.64E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.2670	102a	0.2959	2.98
93a	-5.9198	102a	0.2959	1.95
93a	-5.9198	106a	0.8051	4.41
94a	-5.8240	104a	0.5792	1.16
94a	-5.8240	106a	0.8051	3.63
95a	-5.7307	106a	0.8051	1.88
95a	-5.7307	107a	0.8302	14.38
95a	-5.7307	109a	1.0196	1.72
95a	-5.7307	110a	1.1062	2.05
96a	-5.4278	108a	0.9496	2.02

Warning: Σc²_i < 50 %

103 singlet∆E (eV): 5.78Osc. strength : 6.91E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.2670	102a	0.2959	7.28
91a	-6.1862	104a	0.5792	1.57
92a	-5.9921	105a	0.6070	2.65
94a	-5.8240	104a	0.5792	2.21
94a	-5.8240	105a	0.6070	6.44
94a	-5.8240	106a	0.8051	12.16
94a	-5.8240	107a	0.8302	2.03
95a	-5.7307	104a	0.5792	3.05
95a	-5.7307	105a	0.6070	7.81
96a	-5.4278	108a	0.9496	1.27

Warning: Σc²_i < 50 %

104 singlet∆E (eV): 5.80Osc. strength : 5.42E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.7658	101a	0.0365	1.73
89a	-6.4377	102a	0.2959	1.11
90a	-6.2670	102a	0.2959	1.88
93a	-5.9198	105a	0.6070	1.45
93a	-5.9198	106a	0.8051	3.31
94a	-5.8240	104a	0.5792	3.28
94a	-5.8240	105a	0.6070	4.33
94a	-5.8240	107a	0.8302	1.63
94a	-5.8240	112a	1.1933	1.57
95a	-5.7307	104a	0.5792	2.15

Warning: Σc²_i < 50 %

105 singlet∆E (eV): 5.80Osc. strength : 1.70E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.2670	102a	0.2959	2.12
91a	-6.1862	102a	0.2959	1.59
93a	-5.9198	102a	0.2959	1.71
93a	-5.9198	104a	0.5792	1.73
94a	-5.8240	104a	0.5792	18.09
94a	-5.8240	106a	0.8051	1.98
94a	-5.8240	107a	0.8302	2.49
95a	-5.7307	106a	0.8051	1.77
95a	-5.7307	107a	0.8302	7.21
96a	-5.4278	108a	0.9496	3.03

Warning: Σc²_i < 50 %

106 singlet∆E (eV): 5.81Osc. strength : 2.45E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.2670	102a	0.2959	7.05
91a	-6.1862	102a	0.2959	1.23
91a	-6.1862	104a	0.5792	1.43
92a	-5.9921	104a	0.5792	1.56
92a	-5.9921	105a	0.6070	3.28
93a	-5.9198	103a	0.3890	1.77
93a	-5.9198	104a	0.5792	3.21
94a	-5.8240	104a	0.5792	10.45
94a	-5.8240	106a	0.8051	2.33
94a	-5.8240	107a	0.8302	3.82

Warning: Σc²_i < 50 %

107 singlet∆E (eV): 5.82Osc. strength : 2.69E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.2670	102a	0.2959	2.08
92a	-5.9921	105a	0.6070	1.44
93a	-5.9198	102a	0.2959	1.94
94a	-5.8240	105a	0.6070	17.2
94a	-5.8240	106a	0.8051	4.15
94a	-5.8240	107a	0.8302	3.23
95a	-5.7307	106a	0.8051	4.07
96a	-5.4278	109a	1.0196	2.1
96a	-5.4278	110a	1.1062	9.18
96a	-5.4278	111a	1.1140	2.36

Warning: Σc²_i < 50 %

108 singlet∆E (eV): 5.83Osc. strength : 1.78E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.2670	106a	0.8051	2.02
92a	-5.9921	106a	0.8051	2.07
92a	-5.9921	112a	1.1933	2.66
94a	-5.8240	107a	0.8302	1.06
95a	-5.7307	106a	0.8051	4.66
96a	-5.4278	108a	0.9496	1.08
96a	-5.4278	110a	1.1062	3.99
97a	-4.7311	111a	1.1140	2.02
97a	-4.7311	113a	1.2912	1.59
97a	-4.7311	115a	1.4428	1.4

Warning: Σc²_i < 50 %

109 singlet∆E (eV): 5.84Osc. strength : 2.40E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.0499	103a	0.3890	3.95
88a	-6.7658	101a	0.0365	34.63
89a	-6.4377	101a	0.0365	17.3
90a	-6.2670	101a	0.0365	2.81
90a	-6.2670	103a	0.3890	3.19
92a	-5.9921	103a	0.3890	3.22
92a	-5.9921	110a	1.1062	1.56
92a	-5.9921	112a	1.1933	3.42
93a	-5.9198	104a	0.5792	1.39
96a	-5.4278	108a	0.9496	1.37

110 singlet∆E (eV): 5.84Osc. strength : 2.27E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.2670	103a	0.3890	2.06
90a	-6.2670	106a	0.8051	2.97
92a	-5.9921	112a	1.1933	1.63
93a	-5.9198	106a	0.8051	1.91
94a	-5.8240	104a	0.5792	1.85
94a	-5.8240	105a	0.6070	2.82
95a	-5.7307	106a	0.8051	8.05
95a	-5.7307	110a	1.1062	4.98
96a	-5.4278	108a	0.9496	5.66
96a	-5.4278	110a	1.1062	15.09

Warning: Σc²_i < 50 %

111 singlet∆E (eV): 5.85Osc. strength : 1.69E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.7658	101a	0.0365	3.78
89a	-6.4377	102a	0.2959	1.79
90a	-6.2670	103a	0.3890	1.84
90a	-6.2670	112a	1.1933	1.08
91a	-6.1862	102a	0.2959	1.36
91a	-6.1862	113a	1.2912	1
91a	-6.1862	114a	1.3440	1.43
92a	-5.9921	104a	0.5792	2.8
92a	-5.9921	107a	0.8302	1.23
92a	-5.9921	110a	1.1062	2.33

Warning: Σc²_i < 50 %

112 singlet∆E (eV): 5.86Osc. strength : 4.38E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.7658	101a	0.0365	5.56
89a	-6.4377	102a	0.2959	2.7
90a	-6.2670	103a	0.3890	1.94
92a	-5.9921	104a	0.5792	1.86
92a	-5.9921	110a	1.1062	1.04
92a	-5.9921	112a	1.1933	2.32
97a	-4.7311	118a	1.7244	2.46
98a	-4.7186	111a	1.1140	3.26
98a	-4.7186	115a	1.4428	1.01
98a	-4.7186	116a	1.4826	1.59

Warning: Σc²_i < 50 %

113 singlet∆E (eV): 5.87Osc. strength : 1.52E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.7658	101a	0.0365	3.36
89a	-6.4377	102a	0.2959	1.01
90a	-6.2670	102a	0.2959	1.18
92a	-5.9921	104a	0.5792	2.83
92a	-5.9921	105a	0.6070	1.46
92a	-5.9921	106a	0.8051	1.64
92a	-5.9921	112a	1.1933	1.05
93a	-5.9198	102a	0.2959	1.26
93a	-5.9198	104a	0.5792	25.44
94a	-5.8240	102a	0.2959	1.91

Warning: Σc²_i < 50 %

114 singlet∆E (eV): 5.88Osc. strength : 1.38E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.4377	102a	0.2959	2.37
90a	-6.2670	102a	0.2959	1.86
90a	-6.2670	113a	1.2912	1.02
91a	-6.1862	102a	0.2959	3.79
91a	-6.1862	103a	0.3890	7.95
91a	-6.1862	110a	1.1062	1.86
91a	-6.1862	112a	1.1933	3.84
92a	-5.9921	106a	0.8051	1.06
92a	-5.9921	113a	1.2912	1.24
92a	-5.9921	114a	1.3440	1.23

Warning: Σc²_i < 50 %

115 singlet∆E (eV): 5.88Osc. strength : 1.43E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.2670	102a	0.2959	1.08
90a	-6.2670	103a	0.3890	1.5
91a	-6.1862	112a	1.1933	1.51
92a	-5.9921	104a	0.5792	5.53
92a	-5.9921	106a	0.8051	1.66
93a	-5.9198	102a	0.2959	1.22
93a	-5.9198	103a	0.3890	1.48
93a	-5.9198	104a	0.5792	20.19
93a	-5.9198	106a	0.8051	2.06
93a	-5.9198	107a	0.8302	5.09

Warning: Σc²_i < 50 %

116 singlet∆E (eV): 5.89Osc. strength : 1.36E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.1862	103a	0.3890	1.34
91a	-6.1862	110a	1.1062	2.96
91a	-6.1862	112a	1.1933	4.2
92a	-5.9921	105a	0.6070	1.45
92a	-5.9921	106a	0.8051	2.18
92a	-5.9921	112a	1.1933	1.46
92a	-5.9921	116a	1.4826	1.48
94a	-5.8240	104a	0.5792	2.91
94a	-5.8240	105a	0.6070	1.27
94a	-5.8240	107a	0.8302	1.21

Warning: Σc²_i < 50 %

117 singlet∆E (eV): 5.89Osc. strength : 1.76E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.7658	101a	0.0365	1.68
89a	-6.4377	102a	0.2959	6.4
89a	-6.4377	103a	0.3890	2.92
89a	-6.4377	106a	0.8051	2.49
89a	-6.4377	107a	0.8302	1.08
90a	-6.2670	102a	0.2959	4.17
91a	-6.1862	103a	0.3890	3.64
92a	-5.9921	105a	0.6070	1.32
92a	-5.9921	112a	1.1933	2.24
94a	-5.8240	104a	0.5792	3.51

Warning: Σc²_i < 50 %

118 singlet∆E (eV): 5.91Osc. strength : 1.01E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.4377	102a	0.2959	13.63
89a	-6.4377	103a	0.3890	1.34
90a	-6.2670	102a	0.2959	1.19
90a	-6.2670	105a	0.6070	1.11
90a	-6.2670	116a	1.4826	1.31
91a	-6.1862	107a	0.8302	1.03
91a	-6.1862	110a	1.1062	4.51
91a	-6.1862	112a	1.1933	8.04
91a	-6.1862	116a	1.4826	1.96
92a	-5.9921	105a	0.6070	6.71

Warning: Σc²_i < 50 %

119 singlet∆E (eV): 5.92Osc. strength : 2.76E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.2670	102a	0.2959	1.39
91a	-6.1862	102a	0.2959	4.02
91a	-6.1862	103a	0.3890	4.63
92a	-5.9921	104a	0.5792	1.11
93a	-5.9198	102a	0.2959	1.68
93a	-5.9198	105a	0.6070	25.38
93a	-5.9198	106a	0.8051	2.55
93a	-5.9198	111a	1.1140	1.89
94a	-5.8240	104a	0.5792	1.01
94a	-5.8240	105a	0.6070	2.16

Warning: Σc²_i < 50 %

120 singlet∆E (eV): 5.93Osc. strength : 2.77E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.7658	102a	0.2959	1.9
90a	-6.2670	102a	0.2959	4.37
90a	-6.2670	103a	0.3890	11.84
92a	-5.9921	103a	0.3890	1.97
92a	-5.9921	104a	0.5792	9.09
92a	-5.9921	105a	0.6070	8.87
92a	-5.9921	106a	0.8051	6.98
92a	-5.9921	110a	1.1062	1.06
93a	-5.9198	105a	0.6070	9.97
94a	-5.8240	104a	0.5792	1.53

121 singlet∆E (eV): 5.93Osc. strength : 1.89E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.4377	102a	0.2959	10.21
89a	-6.4377	106a	0.8051	4.81
90a	-6.2670	112a	1.1933	2.11
92a	-5.9921	104a	0.5792	1.01
92a	-5.9921	105a	0.6070	5.69
92a	-5.9921	106a	0.8051	1.26
93a	-5.9198	107a	0.8302	1.59
94a	-5.8240	105a	0.6070	4.91
94a	-5.8240	106a	0.8051	7.81
95a	-5.7307	107a	0.8302	1.41

Warning: Σc²_i < 50 %

122 singlet∆E (eV): 5.94Osc. strength : 1.72E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.4377	102a	0.2959	3.6
90a	-6.2670	103a	0.3890	1.47
90a	-6.2670	104a	0.5792	1.35
90a	-6.2670	105a	0.6070	1.49
91a	-6.1862	102a	0.2959	1.26
92a	-5.9921	104a	0.5792	12.35
92a	-5.9921	105a	0.6070	4.89
93a	-5.9198	102a	0.2959	1.75
93a	-5.9198	104a	0.5792	5.5
93a	-5.9198	105a	0.6070	9.33

Warning: Σc²_i < 50 %

123 singlet∆E (eV): 5.94Osc. strength : 5.58E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.4377	102a	0.2959	4.05
92a	-5.9921	104a	0.5792	3.89
92a	-5.9921	106a	0.8051	1.29
93a	-5.9198	104a	0.5792	2.5
94a	-5.8240	107a	0.8302	2.22
96a	-5.4278	108a	0.9496	1.76
96a	-5.4278	110a	1.1062	1.1
96a	-5.4278	112a	1.1933	1.59
97a	-4.7311	115a	1.4428	4.4
97a	-4.7311	116a	1.4826	3.68

Warning: Σc²_i < 50 %

124 singlet∆E (eV): 5.95Osc. strength : 1.30E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.4377	102a	0.2959	1.18
89a	-6.4377	103a	0.3890	4.47
89a	-6.4377	106a	0.8051	3.76
90a	-6.2670	103a	0.3890	2.62
90a	-6.2670	112a	1.1933	2.51
91a	-6.1862	110a	1.1062	1.27
91a	-6.1862	112a	1.1933	1.8
92a	-5.9921	104a	0.5792	1.19
94a	-5.8240	105a	0.6070	2.74
94a	-5.8240	106a	0.8051	2.09

Warning: Σc²_i < 50 %

125 singlet∆E (eV): 5.95Osc. strength : 5.33E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.4377	102a	0.2959	1.19
91a	-6.1862	102a	0.2959	1.5
91a	-6.1862	103a	0.3890	19.76
91a	-6.1862	106a	0.8051	3.51
91a	-6.1862	110a	1.1062	1.87
92a	-5.9921	106a	0.8051	2.45
92a	-5.9921	110a	1.1062	1.56
93a	-5.9198	105a	0.6070	2.59
93a	-5.9198	106a	0.8051	1.79
93a	-5.9198	107a	0.8302	1.48

Warning: Σc²_i < 50 %

126 singlet∆E (eV): 5.96Osc. strength : 1.20E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.2670	103a	0.3890	12.05
91a	-6.1862	103a	0.3890	1.07
92a	-5.9921	106a	0.8051	2.09
93a	-5.9198	105a	0.6070	5.89
93a	-5.9198	107a	0.8302	1.75
94a	-5.8240	104a	0.5792	2.09
94a	-5.8240	105a	0.6070	1.53
95a	-5.7307	106a	0.8051	1.69
95a	-5.7307	112a	1.1933	1.61
96a	-5.4278	105a	0.6070	1.09

Warning: Σc²_i < 50 %

127 singlet∆E (eV): 5.97Osc. strength : 7.81E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.4377	102a	0.2959	5.92
91a	-6.1862	102a	0.2959	2.22
91a	-6.1862	103a	0.3890	18.26
91a	-6.1862	106a	0.8051	1.81
91a	-6.1862	110a	1.1062	3
91a	-6.1862	112a	1.1933	1.32
92a	-5.9921	107a	0.8302	1.86
93a	-5.9198	105a	0.6070	1.29
94a	-5.8240	106a	0.8051	2.06
94a	-5.8240	107a	0.8302	6.15

Warning: Σc²_i < 50 %

128 singlet∆E (eV): 5.98Osc. strength : 1.28E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.4377	102a	0.2959	5
89a	-6.4377	103a	0.3890	4.76
89a	-6.4377	112a	1.1933	1.78
90a	-6.2670	102a	0.2959	2.74
90a	-6.2670	103a	0.3890	6.57
90a	-6.2670	106a	0.8051	1.83
90a	-6.2670	112a	1.1933	1.2
91a	-6.1862	102a	0.2959	2.34
92a	-5.9921	104a	0.5792	9.55
92a	-5.9921	107a	0.8302	2.6

Warning: Σc²_i < 50 %

129 singlet∆E (eV): 5.99Osc. strength : 2.85E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.4377	103a	0.3890	4.35
89a	-6.4377	112a	1.1933	2.59
90a	-6.2670	102a	0.2959	1.14
90a	-6.2670	103a	0.3890	2.98
90a	-6.2670	106a	0.8051	2.76
91a	-6.1862	103a	0.3890	5.4
91a	-6.1862	106a	0.8051	1.03
92a	-5.9921	104a	0.5792	3.43
93a	-5.9198	107a	0.8302	1.83
94a	-5.8240	106a	0.8051	2.52

Warning: Σc²_i < 50 %

130 singlet∆E (eV): 5.99Osc. strength : 1.99E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.4377	102a	0.2959	2.28
92a	-5.9921	104a	0.5792	1.77
94a	-5.8240	106a	0.8051	1.5
94a	-5.8240	107a	0.8302	6.03
95a	-5.7307	110a	1.1062	3.48
96a	-5.4278	111a	1.1140	1.47
96a	-5.4278	112a	1.1933	5.26
96a	-5.4278	113a	1.2912	1.15
96a	-5.4278	114a	1.3440	2.61
97a	-4.7311	113a	1.2912	1.12

Warning: Σc²_i < 50 %

131 singlet∆E (eV): 6.00Osc. strength : 1.79E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.4377	102a	0.2959	1.45
89a	-6.4377	103a	0.3890	2.59
89a	-6.4377	106a	0.8051	2.37
89a	-6.4377	114a	1.3440	1.28
90a	-6.2670	103a	0.3890	2.64
90a	-6.2670	112a	1.1933	1.17
92a	-5.9921	105a	0.6070	3.1
92a	-5.9921	106a	0.8051	1.16
92a	-5.9921	112a	1.1933	1.27
93a	-5.9198	107a	0.8302	2.48

Warning: Σc²_i < 50 %

132 singlet∆E (eV): 6.01Osc. strength : 2.63E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.4377	106a	0.8051	1.03
90a	-6.2670	103a	0.3890	4.56
90a	-6.2670	106a	0.8051	1.76
92a	-5.9921	104a	0.5792	3.89
92a	-5.9921	106a	0.8051	1.84
93a	-5.9198	105a	0.6070	3.7
93a	-5.9198	106a	0.8051	1.12
93a	-5.9198	107a	0.8302	15.59
94a	-5.8240	106a	0.8051	1.87
94a	-5.8240	109a	1.0196	1.34

Warning: Σc²_i < 50 %

133 singlet∆E (eV): 6.02Osc. strength : 1.87E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.4377	103a	0.3890	2.14
91a	-6.1862	102a	0.2959	1.42
92a	-5.9921	104a	0.5792	1.33
93a	-5.9198	105a	0.6070	1.13
93a	-5.9198	106a	0.8051	1.87
93a	-5.9198	107a	0.8302	8.43
93a	-5.9198	110a	1.1062	1.68
94a	-5.8240	106a	0.8051	1.77
94a	-5.8240	109a	1.0196	1.94
94a	-5.8240	110a	1.1062	1.67

Warning: Σc²_i < 50 %

134 singlet∆E (eV): 6.03Osc. strength : 1.01E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.4377	103a	0.3890	4.78
91a	-6.1862	103a	0.3890	1.17
92a	-5.9921	105a	0.6070	1.74
92a	-5.9921	106a	0.8051	1.37
92a	-5.9921	107a	0.8302	2.52
92a	-5.9921	110a	1.1062	2.2
93a	-5.9198	105a	0.6070	3.22
93a	-5.9198	107a	0.8302	4.49
93a	-5.9198	109a	1.0196	1.28
93a	-5.9198	112a	1.1933	1.35

Warning: Σc²_i < 50 %

135 singlet∆E (eV): 6.04Osc. strength : 1.56E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.4377	102a	0.2959	5.37
89a	-6.4377	103a	0.3890	1.65
89a	-6.4377	106a	0.8051	1.63
89a	-6.4377	112a	1.1933	1.64
90a	-6.2670	102a	0.2959	2.52
90a	-6.2670	103a	0.3890	8.22
90a	-6.2670	105a	0.6070	2.47
90a	-6.2670	106a	0.8051	2.3
91a	-6.1862	102a	0.2959	1.99
91a	-6.1862	103a	0.3890	3.14

Warning: Σc²_i < 50 %

136 singlet∆E (eV): 6.05Osc. strength : 1.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.4377	106a	0.8051	1.72
90a	-6.2670	110a	1.1062	1.53
92a	-5.9921	104a	0.5792	1.19
92a	-5.9921	106a	0.8051	2.78
92a	-5.9921	110a	1.1062	4.24
92a	-5.9921	116a	1.4826	1.21
93a	-5.9198	107a	0.8302	6.02
93a	-5.9198	110a	1.1062	1.89
93a	-5.9198	112a	1.1933	1.13
94a	-5.8240	107a	0.8302	1.69

Warning: Σc²_i < 50 %

137 singlet∆E (eV): 6.06Osc. strength : 7.59E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.4377	103a	0.3890	2.46
90a	-6.2670	103a	0.3890	1.3
92a	-5.9921	107a	0.8302	2.72
95a	-5.7307	110a	1.1062	5.37
95a	-5.7307	112a	1.1933	2.4
96a	-5.4278	112a	1.1933	1.02
96a	-5.4278	114a	1.3440	3.03
98a	-4.7186	115a	1.4428	4.22
98a	-4.7186	116a	1.4826	2.56
98a	-4.7186	118a	1.7244	2.3

Warning: Σc²_i < 50 %

138 singlet∆E (eV): 6.07Osc. strength : 6.30E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.4377	103a	0.3890	2.63
89a	-6.4377	106a	0.8051	1.37
89a	-6.4377	107a	0.8302	1.25
90a	-6.2670	102a	0.2959	1.82
90a	-6.2670	103a	0.3890	1.2
90a	-6.2670	106a	0.8051	1.78
90a	-6.2670	110a	1.1062	1.03
90a	-6.2670	112a	1.1933	1.21
92a	-5.9921	106a	0.8051	4.38
92a	-5.9921	107a	0.8302	1.49

Warning: Σc²_i < 50 %

139 singlet∆E (eV): 6.08Osc. strength : 4.43E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-5.7307	108a	0.9496	4.9
95a	-5.7307	109a	1.0196	3.71
98a	-4.7186	114a	1.3440	3.4
98a	-4.7186	117a	1.5787	5.63
98a	-4.7186	118a	1.7244	2.33
98a	-4.7186	119a	1.8755	6.23
98a	-4.7186	120a	1.9001	11.55
98a	-4.7186	121a	2.0383	24.38
98a	-4.7186	122a	2.1733	7.26
98a	-4.7186	123a	2.3005	1.04

140 singlet∆E (eV): 6.09Osc. strength : 3.40E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.4377	103a	0.3890	12.73
90a	-6.2670	105a	0.6070	2.08
92a	-5.9921	107a	0.8302	3.72
93a	-5.9198	108a	0.9496	1.04
93a	-5.9198	110a	1.1062	1.82
93a	-5.9198	112a	1.1933	2.29
94a	-5.8240	105a	0.6070	1.05
94a	-5.8240	109a	1.0196	1.01
94a	-5.8240	112a	1.1933	1.66
95a	-5.7307	108a	0.9496	26.88

141 singlet∆E (eV): 6.11Osc. strength : 3.06E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.4377	102a	0.2959	2.79
89a	-6.4377	103a	0.3890	4.79
89a	-6.4377	106a	0.8051	2.26
90a	-6.2670	103a	0.3890	1.38
92a	-5.9921	106a	0.8051	2.26
92a	-5.9921	107a	0.8302	1.52
94a	-5.8240	108a	0.9496	4.05
94a	-5.8240	110a	1.1062	2.57
94a	-5.8240	112a	1.1933	1.07
95a	-5.7307	107a	0.8302	1.24

Warning: Σc²_i < 50 %

142 singlet∆E (eV): 6.12Osc. strength : 3.92E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.2670	104a	0.5792	1.61
92a	-5.9921	106a	0.8051	1.28
93a	-5.9198	104a	0.5792	1.22
94a	-5.8240	110a	1.1062	2.16
95a	-5.7307	109a	1.0196	7.04
95a	-5.7307	111a	1.1140	1.12
95a	-5.7307	113a	1.2912	2.14
97a	-4.7311	119a	1.8755	7.07
99a	-4.7121	119a	1.8755	11.79
99a	-4.7121	120a	1.9001	1.48

Warning: Σc²_i < 50 %

143 singlet∆E (eV): 6.13Osc. strength : 1.48E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.4377	103a	0.3890	15.84
89a	-6.4377	106a	0.8051	1.55
89a	-6.4377	112a	1.1933	1.41
90a	-6.2670	104a	0.5792	1.01
91a	-6.1862	104a	0.5792	1.03
92a	-5.9921	107a	0.8302	3.01
93a	-5.9198	105a	0.6070	1.83
94a	-5.8240	107a	0.8302	2.15
94a	-5.8240	108a	0.9496	2.5
94a	-5.8240	110a	1.1062	5.91

Warning: Σc²_i < 50 %

144 singlet∆E (eV): 6.13Osc. strength : 7.95E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.4377	103a	0.3890	3.01
90a	-6.2670	104a	0.5792	4.46
91a	-6.1862	102a	0.2959	1.22
93a	-5.9198	104a	0.5792	2.6
93a	-5.9198	112a	1.1933	1.57
94a	-5.8240	108a	0.9496	1.5
94a	-5.8240	110a	1.1062	1.71
94a	-5.8240	112a	1.1933	1.83
95a	-5.7307	109a	1.0196	23.8
95a	-5.7307	110a	1.1062	6.45

Warning: Σc²_i < 50 %

145 singlet∆E (eV): 6.14Osc. strength : 1.62E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.7658	102a	0.2959	1.94
89a	-6.4377	103a	0.3890	2.09
90a	-6.2670	102a	0.2959	4.02
90a	-6.2670	103a	0.3890	4.64
90a	-6.2670	109a	1.0196	1.4
91a	-6.1862	102a	0.2959	2.6
91a	-6.1862	103a	0.3890	1.3
91a	-6.1862	104a	0.5792	31.03
92a	-5.9921	102a	0.2959	1.24
92a	-5.9921	107a	0.8302	18.88

146 singlet∆E (eV): 6.15Osc. strength : 6.26E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.4377	102a	0.2959	1.99
89a	-6.4377	106a	0.8051	2.19
89a	-6.4377	110a	1.1062	1.8
89a	-6.4377	111a	1.1140	1.12
90a	-6.2670	102a	0.2959	1.61
90a	-6.2670	106a	0.8051	2.17
91a	-6.1862	104a	0.5792	4.27
91a	-6.1862	105a	0.6070	1.09
92a	-5.9921	107a	0.8302	3.67
93a	-5.9198	105a	0.6070	1.26

Warning: Σc²_i < 50 %

147 singlet∆E (eV): 6.16Osc. strength : 6.59E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.4377	103a	0.3890	2.34
89a	-6.4377	110a	1.1062	1.15
89a	-6.4377	114a	1.3440	1.02
90a	-6.2670	102a	0.2959	3.45
91a	-6.1862	104a	0.5792	9.34
92a	-5.9921	106a	0.8051	1.76
92a	-5.9921	107a	0.8302	2.96
92a	-5.9921	112a	1.1933	1.2
93a	-5.9198	106a	0.8051	5.05
93a	-5.9198	109a	1.0196	1.28

Warning: Σc²_i < 50 %

148 singlet∆E (eV): 6.17Osc. strength : 2.33E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.2670	102a	0.2959	1.11
90a	-6.2670	110a	1.1062	1.19
91a	-6.1862	104a	0.5792	2.58
91a	-6.1862	107a	0.8302	1.04
92a	-5.9921	107a	0.8302	5.26
93a	-5.9198	105a	0.6070	1.9
93a	-5.9198	106a	0.8051	4.28
93a	-5.9198	109a	1.0196	1.03
94a	-5.8240	108a	0.9496	4.6
94a	-5.8240	113a	1.2912	1.19

Warning: Σc²_i < 50 %

149 singlet∆E (eV): 6.19Osc. strength : 2.98E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.7658	102a	0.2959	1.34
89a	-6.4377	106a	0.8051	3.55
89a	-6.4377	107a	0.8302	1.08
90a	-6.2670	104a	0.5792	12.21
90a	-6.2670	105a	0.6070	1.53
90a	-6.2670	110a	1.1062	1.29
91a	-6.1862	102a	0.2959	2.31
91a	-6.1862	105a	0.6070	4.39
92a	-5.9921	107a	0.8302	4.77
92a	-5.9921	110a	1.1062	6.2

Warning: Σc²_i < 50 %

150 singlet∆E (eV): 6.19Osc. strength : 6.59E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.4377	106a	0.8051	7.2
89a	-6.4377	110a	1.1062	1.24
89a	-6.4377	111a	1.1140	1.46
90a	-6.2670	107a	0.8302	2.31
92a	-5.9921	105a	0.6070	1.22
92a	-5.9921	107a	0.8302	1.09
92a	-5.9921	110a	1.1062	3.75
93a	-5.9198	110a	1.1062	5.58
94a	-5.8240	108a	0.9496	15.58
94a	-5.8240	110a	1.1062	10.47

Warning: Σc²_i < 50 %

151 singlet∆E (eV): 6.19Osc. strength : 7.77E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-5.8240	110a	1.1062	3.03
96a	-5.4278	113a	1.2912	1.98
96a	-5.4278	114a	1.3440	1.66
97a	-4.7311	117a	1.5787	2.05
97a	-4.7311	118a	1.7244	12.33
97a	-4.7311	121a	2.0383	17.97
97a	-4.7311	122a	2.1733	3.22
97a	-4.7311	124a	2.4247	5.92
97a	-4.7311	125a	2.4617	1.72
97a	-4.7311	126a	2.5785	1.85

152 singlet∆E (eV): 6.20Osc. strength : 8.67E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.7658	102a	0.2959	2.34
89a	-6.4377	107a	0.8302	1.93
90a	-6.2670	104a	0.5792	7.16
91a	-6.1862	102a	0.2959	1.82
91a	-6.1862	105a	0.6070	3.39
92a	-5.9921	108a	0.9496	3.46
94a	-5.8240	109a	1.0196	7.36
94a	-5.8240	110a	1.1062	1.19
94a	-5.8240	114a	1.3440	1.92
95a	-5.7307	108a	0.9496	1.32

Warning: Σc²_i < 50 %

153 singlet∆E (eV): 6.21Osc. strength : 4.11E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.2670	104a	0.5792	3.42
91a	-6.1862	105a	0.6070	1.58
93a	-5.9198	106a	0.8051	6.25
93a	-5.9198	108a	0.9496	1.09
93a	-5.9198	109a	1.0196	2.94
94a	-5.8240	107a	0.8302	4.02
94a	-5.8240	109a	1.0196	20.04
94a	-5.8240	110a	1.1062	7.77
94a	-5.8240	112a	1.1933	3.56
95a	-5.7307	109a	1.0196	2.03

154 singlet∆E (eV): 6.21Osc. strength : 8.28E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.7658	102a	0.2959	1.66
90a	-6.2670	104a	0.5792	9.78
91a	-6.1862	102a	0.2959	1.2
91a	-6.1862	105a	0.6070	1.29
92a	-5.9921	108a	0.9496	4.06
93a	-5.9198	108a	0.9496	2.3
94a	-5.8240	108a	0.9496	7.55
94a	-5.8240	109a	1.0196	1.41
95a	-5.7307	108a	0.9496	2.85
95a	-5.7307	110a	1.1062	1.46

Warning: Σc²_i < 50 %

155 singlet∆E (eV): 6.22Osc. strength : 8.13E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.2670	105a	0.6070	1.63
91a	-6.1862	105a	0.6070	5.33
92a	-5.9921	108a	0.9496	1.85
93a	-5.9198	108a	0.9496	2.41
95a	-5.7307	108a	0.9496	1.82
95a	-5.7307	111a	1.1140	2.17
95a	-5.7307	112a	1.1933	3.11
96a	-5.4278	114a	1.3440	1.43
98a	-4.7186	118a	1.7244	1.91
98a	-4.7186	121a	2.0383	5.18

Warning: Σc²_i < 50 %

156 singlet∆E (eV): 6.22Osc. strength : 2.19E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.7658	102a	0.2959	3.44
89a	-6.4377	107a	0.8302	1.49
90a	-6.2670	104a	0.5792	1.51
90a	-6.2670	110a	1.1062	1.72
90a	-6.2670	112a	1.1933	1.27
92a	-5.9921	105a	0.6070	1.18
92a	-5.9921	107a	0.8302	1.24
92a	-5.9921	110a	1.1062	2.31
93a	-5.9198	106a	0.8051	4.63
93a	-5.9198	112a	1.1933	3.13

Warning: Σc²_i < 50 %

157 singlet∆E (eV): 6.23Osc. strength : 9.20E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.2670	104a	0.5792	3.56
90a	-6.2670	105a	0.6070	1.74
91a	-6.1862	105a	0.6070	6.13
92a	-5.9921	111a	1.1140	1.31
93a	-5.9198	106a	0.8051	1.45
93a	-5.9198	108a	0.9496	1.97
93a	-5.9198	109a	1.0196	2.17
94a	-5.8240	111a	1.1140	1.68
95a	-5.7307	108a	0.9496	2.42
95a	-5.7307	109a	1.0196	3.65

Warning: Σc²_i < 50 %

158 singlet∆E (eV): 6.23Osc. strength : 8.49E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.4377	103a	0.3890	1.53
91a	-6.1862	105a	0.6070	2.84
93a	-5.9198	105a	0.6070	1.04
93a	-5.9198	107a	0.8302	4.99
93a	-5.9198	108a	0.9496	5.62
94a	-5.8240	108a	0.9496	7.76
94a	-5.8240	109a	1.0196	6.99
94a	-5.8240	110a	1.1062	3.29
94a	-5.8240	111a	1.1140	1.97
94a	-5.8240	114a	1.3440	1.35

Warning: Σc²_i < 50 %

159 singlet∆E (eV): 6.24Osc. strength : 6.26E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.4377	106a	0.8051	1.84
90a	-6.2670	104a	0.5792	2.43
90a	-6.2670	105a	0.6070	6.83
91a	-6.1862	104a	0.5792	3.83
92a	-5.9921	110a	1.1062	2.38
92a	-5.9921	111a	1.1140	1.12
93a	-5.9198	108a	0.9496	12.79
93a	-5.9198	110a	1.1062	1.74
94a	-5.8240	109a	1.0196	5.19
94a	-5.8240	111a	1.1140	2.74

Warning: Σc²_i < 50 %

160 singlet∆E (eV): 6.25Osc. strength : 3.18E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.2670	104a	0.5792	13.79
90a	-6.2670	105a	0.6070	2.23
90a	-6.2670	108a	0.9496	1.32
91a	-6.1862	105a	0.6070	30
91a	-6.1862	108a	0.9496	1.02
91a	-6.1862	111a	1.1140	2.01
94a	-5.8240	108a	0.9496	1.68
94a	-5.8240	109a	1.0196	2.46
94a	-5.8240	112a	1.1933	1.25
96a	-5.4278	115a	1.4428	1.45

161 singlet∆E (eV): 6.26Osc. strength : 2.14E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.2670	105a	0.6070	15.24
91a	-6.1862	105a	0.6070	6.81
91a	-6.1862	108a	0.9496	1.52
92a	-5.9921	105a	0.6070	1.13
92a	-5.9921	111a	1.1140	1.35
93a	-5.9198	109a	1.0196	1.17
94a	-5.8240	108a	0.9496	2.15
94a	-5.8240	110a	1.1062	1.08
94a	-5.8240	111a	1.1140	2.53
94a	-5.8240	112a	1.1933	2.78

Warning: Σc²_i < 50 %

162 singlet∆E (eV): 6.27Osc. strength : 1.78E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.7658	102a	0.2959	2.7
88a	-6.7658	103a	0.3890	1.32
89a	-6.4377	104a	0.5792	1.16
89a	-6.4377	106a	0.8051	1.1
89a	-6.4377	107a	0.8302	2.99
89a	-6.4377	110a	1.1062	1.06
90a	-6.2670	105a	0.6070	7.77
92a	-5.9921	105a	0.6070	1.05
92a	-5.9921	108a	0.9496	1.33
92a	-5.9921	111a	1.1140	1.7

Warning: Σc²_i < 50 %

163 singlet∆E (eV): 6.28Osc. strength : 9.67E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.7658	102a	0.2959	1.14
88a	-6.7658	103a	0.3890	1.24
90a	-6.2670	105a	0.6070	3.91
93a	-5.9198	106a	0.8051	1.19
93a	-5.9198	108a	0.9496	3.24
93a	-5.9198	109a	1.0196	1.62
93a	-5.9198	110a	1.1062	2.44
93a	-5.9198	112a	1.1933	1.18
94a	-5.8240	112a	1.1933	1.14
94a	-5.8240	113a	1.2912	1.18

Warning: Σc²_i < 50 %

164 singlet∆E (eV): 6.29Osc. strength : 2.66E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.7658	102a	0.2959	2.24
90a	-6.2670	110a	1.1062	1.25
92a	-5.9921	107a	0.8302	1.49
92a	-5.9921	109a	1.0196	1.48
92a	-5.9921	110a	1.1062	1.01
93a	-5.9198	109a	1.0196	21.27
93a	-5.9198	110a	1.1062	1.8
93a	-5.9198	111a	1.1140	1.8
93a	-5.9198	112a	1.1933	1.19
94a	-5.8240	108a	0.9496	1.48

Warning: Σc²_i < 50 %

165 singlet∆E (eV): 6.30Osc. strength : 3.30E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.7658	102a	0.2959	1.03
89a	-6.4377	104a	0.5792	1.77
90a	-6.2670	105a	0.6070	3.53
91a	-6.1862	104a	0.5792	1.14
91a	-6.1862	107a	0.8302	8.5
92a	-5.9921	107a	0.8302	1.9
92a	-5.9921	109a	1.0196	2.25
93a	-5.9198	106a	0.8051	1.32
93a	-5.9198	108a	0.9496	2.19
93a	-5.9198	114a	1.3440	1.14

Warning: Σc²_i < 50 %

166 singlet∆E (eV): 6.31Osc. strength : 4.53E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.0499	101a	0.0365	6.94
88a	-6.7658	102a	0.2959	10.73
88a	-6.7658	103a	0.3890	6.32
89a	-6.4377	103a	0.3890	1.57
90a	-6.2670	107a	0.8302	1.17
91a	-6.1862	105a	0.6070	1.32
92a	-5.9921	107a	0.8302	3.96
92a	-5.9921	108a	0.9496	1.34
92a	-5.9921	111a	1.1140	2.09
93a	-5.9198	105a	0.6070	1.18

Warning: Σc²_i < 50 %

167 singlet∆E (eV): 6.32Osc. strength : 3.44E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.7658	103a	0.3890	1.56
92a	-5.9921	108a	0.9496	4.25
93a	-5.9198	108a	0.9496	2.84
93a	-5.9198	111a	1.1140	3.92
93a	-5.9198	112a	1.1933	3.66
94a	-5.8240	109a	1.0196	2.84
94a	-5.8240	110a	1.1062	3.47
94a	-5.8240	111a	1.1140	7.03
94a	-5.8240	113a	1.2912	1.26
94a	-5.8240	114a	1.3440	1.28

Warning: Σc²_i < 50 %

168 singlet∆E (eV): 6.33Osc. strength : 2.27E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.4377	104a	0.5792	1.3
91a	-6.1862	107a	0.8302	6.5
93a	-5.9198	110a	1.1062	5.96
94a	-5.8240	108a	0.9496	1.52
94a	-5.8240	111a	1.1140	4.78
94a	-5.8240	113a	1.2912	1.35
94a	-5.8240	114a	1.3440	3.18
95a	-5.7307	112a	1.1933	1.94
95a	-5.7307	114a	1.3440	1.62
96a	-5.4278	114a	1.3440	1.12

Warning: Σc²_i < 50 %

169 singlet∆E (eV): 6.33Osc. strength : 2.07E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.0499	101a	0.0365	7.94
88a	-6.7658	103a	0.3890	17.99
92a	-5.9921	109a	1.0196	1.47
93a	-5.9198	105a	0.6070	1.51
93a	-5.9198	106a	0.8051	2.45
93a	-5.9198	109a	1.0196	8.39
93a	-5.9198	110a	1.1062	9.5
93a	-5.9198	111a	1.1140	3.49
94a	-5.8240	108a	0.9496	1.37
94a	-5.8240	109a	1.0196	2.1

170 singlet∆E (eV): 6.34Osc. strength : 1.34E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.7658	102a	0.2959	4.87
88a	-6.7658	103a	0.3890	1.14
89a	-6.4377	105a	0.6070	2.59
89a	-6.4377	106a	0.8051	1.98
90a	-6.2670	104a	0.5792	1.95
90a	-6.2670	105a	0.6070	2.44
91a	-6.1862	104a	0.5792	1.2
91a	-6.1862	106a	0.8051	1.09
91a	-6.1862	107a	0.8302	16.57
92a	-5.9921	107a	0.8302	2.79

Warning: Σc²_i < 50 %

171 singlet∆E (eV): 6.34Osc. strength : 4.35E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.0499	101a	0.0365	1.15
88a	-6.7658	102a	0.2959	7.9
89a	-6.4377	105a	0.6070	1.99
90a	-6.2670	104a	0.5792	1.21
90a	-6.2670	105a	0.6070	2.6
91a	-6.1862	107a	0.8302	6.61
92a	-5.9921	107a	0.8302	1.83
92a	-5.9921	108a	0.9496	2.43
93a	-5.9198	109a	1.0196	6.03
93a	-5.9198	111a	1.1140	2.1

Warning: Σc²_i < 50 %

172 singlet∆E (eV): 6.36Osc. strength : 1.69E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.0499	101a	0.0365	2.29
88a	-6.7658	102a	0.2959	1.3
88a	-6.7658	103a	0.3890	12.53
89a	-6.4377	104a	0.5792	3.28
89a	-6.4377	105a	0.6070	1.77
90a	-6.2670	107a	0.8302	3.65
91a	-6.1862	106a	0.8051	1.17
91a	-6.1862	107a	0.8302	3.98
92a	-5.9921	107a	0.8302	1.89
92a	-5.9921	109a	1.0196	5.21

Warning: Σc²_i < 50 %

173 singlet∆E (eV): 6.36Osc. strength : 2.72E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.7658	102a	0.2959	3.05
89a	-6.4377	104a	0.5792	14.91
89a	-6.4377	105a	0.6070	1.34
90a	-6.2670	104a	0.5792	4.58
91a	-6.1862	104a	0.5792	1.78
91a	-6.1862	107a	0.8302	1.04
92a	-5.9921	106a	0.8051	1.13
92a	-5.9921	108a	0.9496	6.89
92a	-5.9921	109a	1.0196	1.31
92a	-5.9921	110a	1.1062	4.21

Warning: Σc²_i < 50 %

174 singlet∆E (eV): 6.37Osc. strength : 1.42E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.7658	102a	0.2959	2.35
89a	-6.4377	104a	0.5792	7.53
90a	-6.2670	105a	0.6070	2.89
91a	-6.1862	105a	0.6070	2.82
91a	-6.1862	107a	0.8302	3.01
92a	-5.9921	108a	0.9496	11.43
92a	-5.9921	109a	1.0196	2.19
93a	-5.9198	108a	0.9496	4.78
94a	-5.8240	108a	0.9496	4.94
94a	-5.8240	112a	1.1933	7.42

Warning: Σc²_i < 50 %

175 singlet∆E (eV): 6.37Osc. strength : 4.52E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.7658	103a	0.3890	1.23
89a	-6.4377	104a	0.5792	1.92
92a	-5.9921	109a	1.0196	1.57
93a	-5.9198	108a	0.9496	4.33
94a	-5.8240	111a	1.1140	3.08
95a	-5.7307	111a	1.1140	1.39
95a	-5.7307	112a	1.1933	1.28
95a	-5.7307	113a	1.2912	8.81
95a	-5.7307	114a	1.3440	1.96
96a	-5.4278	115a	1.4428	4.13

Warning: Σc²_i < 50 %

176 singlet∆E (eV): 6.38Osc. strength : 4.08E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.7658	103a	0.3890	1.32
89a	-6.4377	104a	0.5792	13.42
89a	-6.4377	105a	0.6070	1.01
89a	-6.4377	107a	0.8302	1.55
90a	-6.2670	104a	0.5792	1.39
90a	-6.2670	105a	0.6070	1.58
91a	-6.1862	105a	0.6070	1.13
91a	-6.1862	107a	0.8302	5.58
92a	-5.9921	108a	0.9496	1.54
92a	-5.9921	109a	1.0196	2.17

Warning: Σc²_i < 50 %

177 singlet∆E (eV): 6.39Osc. strength : 2.73E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.2670	107a	0.8302	1.61
92a	-5.9921	111a	1.1140	1.28
97a	-4.7311	117a	1.5787	1.23
97a	-4.7311	119a	1.8755	8.72
97a	-4.7311	120a	1.9001	1.01
97a	-4.7311	121a	2.0383	2.07
97a	-4.7311	122a	2.1733	5.93
97a	-4.7311	123a	2.3005	12.46
97a	-4.7311	125a	2.4617	5.31
97a	-4.7311	127a	2.6634	6.97

Warning: Σc²_i < 50 %

178 singlet∆E (eV): 6.39Osc. strength : 5.46E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.0499	101a	0.0365	1.38
88a	-6.7658	103a	0.3890	2.72
88a	-6.7658	104a	0.5792	1.19
91a	-6.1862	105a	0.6070	1.68
91a	-6.1862	106a	0.8051	2.38
91a	-6.1862	107a	0.8302	2.76
92a	-5.9921	108a	0.9496	16.03
92a	-5.9921	109a	1.0196	5.65
92a	-5.9921	111a	1.1140	4.3
93a	-5.9198	112a	1.1933	6.03

Warning: Σc²_i < 50 %

179 singlet∆E (eV): 6.40Osc. strength : 2.15E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-5.9921	108a	0.9496	1.09
93a	-5.9198	108a	0.9496	2.84
93a	-5.9198	111a	1.1140	1.46
93a	-5.9198	112a	1.1933	1.21
95a	-5.7307	112a	1.1933	2.37
95a	-5.7307	113a	1.2912	1.58
95a	-5.7307	114a	1.3440	4.44
97a	-4.7311	119a	1.8755	1.98
97a	-4.7311	121a	2.0383	4.77
97a	-4.7311	122a	2.1733	18.79

Warning: Σc²_i < 50 %

180 singlet∆E (eV): 6.40Osc. strength : 5.97E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.2670	107a	0.8302	2.12
93a	-5.9198	108a	0.9496	1.28
93a	-5.9198	111a	1.1140	4.78
93a	-5.9198	112a	1.1933	1.51
94a	-5.8240	108a	0.9496	1.03
94a	-5.8240	111a	1.1140	1.8
94a	-5.8240	112a	1.1933	2.25
95a	-5.7307	112a	1.1933	3.32
95a	-5.7307	114a	1.3440	4.87
96a	-5.4278	115a	1.4428	1.22

Warning: Σc²_i < 50 %

181 singlet∆E (eV): 6.42Osc. strength : 4.22E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.4377	105a	0.6070	2.2
90a	-6.2670	107a	0.8302	2.49
91a	-6.1862	107a	0.8302	1.57
92a	-5.9921	109a	1.0196	2.25
92a	-5.9921	110a	1.1062	1.76
93a	-5.9198	111a	1.1140	2.89
94a	-5.8240	111a	1.1140	5.24
94a	-5.8240	112a	1.1933	1.33
96a	-5.4278	115a	1.4428	1.35
96a	-5.4278	117a	1.5787	5.45

Warning: Σc²_i < 50 %

182 singlet∆E (eV): 6.42Osc. strength : 3.72E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.0499	101a	0.0365	1.64
88a	-6.7658	102a	0.2959	1.78
90a	-6.2670	106a	0.8051	1.39
90a	-6.2670	107a	0.8302	9.37
91a	-6.1862	107a	0.8302	2.8
91a	-6.1862	109a	1.0196	1.79
92a	-5.9921	111a	1.1140	1.08
92a	-5.9921	113a	1.2912	1.06
93a	-5.9198	107a	0.8302	1.39
93a	-5.9198	108a	0.9496	1.64

Warning: Σc²_i < 50 %

183 singlet∆E (eV): 6.42Osc. strength : 2.70E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.4377	104a	0.5792	2.87
90a	-6.2670	107a	0.8302	2.8
93a	-5.9198	108a	0.9496	1.31
93a	-5.9198	111a	1.1140	1.82
94a	-5.8240	114a	1.3440	1.06
95a	-5.7307	112a	1.1933	1.44
97a	-4.7311	120a	1.9001	1.35
97a	-4.7311	121a	2.0383	17.67
97a	-4.7311	123a	2.3005	7.38
97a	-4.7311	124a	2.4247	10.97

Warning: Σc²_i < 50 %

184 singlet∆E (eV): 6.43Osc. strength : 1.08E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.7658	103a	0.3890	1.75
89a	-6.4377	104a	0.5792	7.85
89a	-6.4377	107a	0.8302	3.95
90a	-6.2670	104a	0.5792	1.52
90a	-6.2670	106a	0.8051	1.19
90a	-6.2670	107a	0.8302	4.84
90a	-6.2670	108a	0.9496	2.03
91a	-6.1862	104a	0.5792	1.31
91a	-6.1862	107a	0.8302	1.39
91a	-6.1862	108a	0.9496	2.94

Warning: Σc²_i < 50 %

185 singlet∆E (eV): 6.44Osc. strength : 8.35E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.7658	102a	0.2959	1.47
88a	-6.7658	105a	0.6070	1.92
89a	-6.4377	104a	0.5792	8.82
89a	-6.4377	107a	0.8302	2.14
90a	-6.2670	105a	0.6070	5.52
92a	-5.9921	106a	0.8051	1.04
92a	-5.9921	110a	1.1062	1.6
92a	-5.9921	111a	1.1140	10.92
92a	-5.9921	112a	1.1933	1.27
93a	-5.9198	108a	0.9496	4.23

Warning: Σc²_i < 50 %

186 singlet∆E (eV): 6.44Osc. strength : 3.96E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.4377	107a	0.8302	2.39
89a	-6.4377	110a	1.1062	2.18
90a	-6.2670	107a	0.8302	1.11
91a	-6.1862	106a	0.8051	1.17
91a	-6.1862	109a	1.0196	2.87
92a	-5.9921	106a	0.8051	1
92a	-5.9921	108a	0.9496	5.24
92a	-5.9921	110a	1.1062	2.84
92a	-5.9921	111a	1.1140	8.03
92a	-5.9921	112a	1.1933	3.87

Warning: Σc²_i < 50 %

187 singlet∆E (eV): 6.45Osc. strength : 1.68E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.4377	106a	0.8051	1.08
89a	-6.4377	107a	0.8302	1.2
89a	-6.4377	112a	1.1933	1.23
90a	-6.2670	105a	0.6070	3.73
90a	-6.2670	106a	0.8051	7.36
90a	-6.2670	107a	0.8302	8.5
90a	-6.2670	109a	1.0196	1.25
91a	-6.1862	106a	0.8051	3.1
92a	-5.9921	108a	0.9496	3.01
92a	-5.9921	109a	1.0196	8.58

Warning: Σc²_i < 50 %

188 singlet∆E (eV): 6.46Osc. strength : 4.31E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.4377	104a	0.5792	7.59
89a	-6.4377	105a	0.6070	1.72
90a	-6.2670	105a	0.6070	1.51
90a	-6.2670	106a	0.8051	1.24
90a	-6.2670	107a	0.8302	3.26
90a	-6.2670	113a	1.2912	1.26
92a	-5.9921	109a	1.0196	2.9
92a	-5.9921	111a	1.1140	17.34
93a	-5.9198	108a	0.9496	2.76
93a	-5.9198	109a	1.0196	2.36

Warning: Σc²_i < 50 %

189 singlet∆E (eV): 6.46Osc. strength : 3.50E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.7658	103a	0.3890	1.05
89a	-6.4377	104a	0.5792	1.64
90a	-6.2670	107a	0.8302	5.25
92a	-5.9921	112a	1.1933	1.11
93a	-5.9198	109a	1.0196	1.07
93a	-5.9198	111a	1.1140	4.96
93a	-5.9198	112a	1.1933	25.47
94a	-5.8240	109a	1.0196	1.19
94a	-5.8240	111a	1.1140	1.16
94a	-5.8240	113a	1.2912	8.49

190 singlet∆E (eV): 6.48Osc. strength : 2.81E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.7658	102a	0.2959	2.51
89a	-6.4377	105a	0.6070	20.79
89a	-6.4377	110a	1.1062	1.84
90a	-6.2670	107a	0.8302	2.24
92a	-5.9921	112a	1.1933	1.16
95a	-5.7307	116a	1.4826	3.36
97a	-4.7311	123a	2.3005	3.75
97a	-4.7311	125a	2.4617	1.32
99a	-4.7121	124a	2.4247	3.52
100a	-4.3831	127a	2.6634	9.62

191 singlet∆E (eV): 6.48Osc. strength : 3.05E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.7658	103a	0.3890	1.43
89a	-6.4377	102a	0.2959	1.22
89a	-6.4377	105a	0.6070	15.26
89a	-6.4377	110a	1.1062	1.14
90a	-6.2670	106a	0.8051	1.37
90a	-6.2670	107a	0.8302	5.03
92a	-5.9921	111a	1.1140	1.26
93a	-5.9198	110a	1.1062	1.42
93a	-5.9198	111a	1.1140	1.17
93a	-5.9198	113a	1.2912	10.88

Warning: Σc²_i < 50 %

192 singlet∆E (eV): 6.49Osc. strength : 2.25E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.7658	102a	0.2959	4.64
89a	-6.4377	105a	0.6070	17.87
89a	-6.4377	110a	1.1062	1.39
92a	-5.9921	108a	0.9496	1.02
92a	-5.9921	109a	1.0196	1.89
93a	-5.9198	113a	1.2912	2.65
94a	-5.8240	113a	1.2912	2.83
94a	-5.8240	114a	1.3440	4.99
97a	-4.7311	124a	2.4247	1.39
99a	-4.7121	123a	2.3005	2.75

Warning: Σc²_i < 50 %

193 singlet∆E (eV): 6.50Osc. strength : 2.31E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.0499	102a	0.2959	3.97
88a	-6.7658	102a	0.2959	2.38
88a	-6.7658	103a	0.3890	1.59
89a	-6.4377	104a	0.5792	1.81
89a	-6.4377	106a	0.8051	2
89a	-6.4377	107a	0.8302	4.36
92a	-5.9921	111a	1.1140	3.18
92a	-5.9921	113a	1.2912	1.55
94a	-5.8240	111a	1.1140	1.01
94a	-5.8240	116a	1.4826	5.87

Warning: Σc²_i < 50 %

194 singlet∆E (eV): 6.51Osc. strength : 1.18E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.7658	102a	0.2959	1.11
89a	-6.4377	105a	0.6070	4.48
91a	-6.1862	109a	1.0196	2.26
93a	-5.9198	109a	1.0196	1.11
93a	-5.9198	111a	1.1140	1.66
93a	-5.9198	113a	1.2912	3.11
94a	-5.8240	113a	1.2912	3.4
94a	-5.8240	114a	1.3440	1.66
95a	-5.7307	115a	1.4428	1.27
97a	-4.7311	120a	1.9001	1.28

Warning: Σc²_i < 50 %

195 singlet∆E (eV): 6.52Osc. strength : 1.63E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.0499	102a	0.2959	7.92
87a	-7.0499	105a	0.6070	2.56
90a	-6.2670	108a	0.9496	2.08
91a	-6.1862	109a	1.0196	2.51
93a	-5.9198	110a	1.1062	1.24
93a	-5.9198	113a	1.2912	3.97
94a	-5.8240	113a	1.2912	6.95
94a	-5.8240	114a	1.3440	8.49
94a	-5.8240	117a	1.5787	1.33
97a	-4.7311	123a	2.3005	1.92

Warning: Σc²_i < 50 %

196 singlet∆E (eV): 6.52Osc. strength : 3.05E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.7658	102a	0.2959	3.69
89a	-6.4377	106a	0.8051	1.42
89a	-6.4377	107a	0.8302	2.16
90a	-6.2670	109a	1.0196	1.13
91a	-6.1862	108a	0.9496	1.06
92a	-5.9921	114a	1.3440	1.16
93a	-5.9198	114a	1.3440	3.47
94a	-5.8240	115a	1.4428	3.21
95a	-5.7307	112a	1.1933	1.08
95a	-5.7307	115a	1.4428	1.57

Warning: Σc²_i < 50 %

197 singlet∆E (eV): 6.53Osc. strength : 2.46E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.0499	102a	0.2959	2.92
90a	-6.2670	108a	0.9496	2.15
91a	-6.1862	109a	1.0196	4.25
92a	-5.9921	115a	1.4428	1.71
93a	-5.9198	111a	1.1140	1.2
93a	-5.9198	112a	1.1933	1.56
93a	-5.9198	113a	1.2912	9.25
94a	-5.8240	113a	1.2912	2.77
94a	-5.8240	114a	1.3440	6.82
94a	-5.8240	115a	1.4428	1.23

Warning: Σc²_i < 50 %

198 singlet∆E (eV): 6.53Osc. strength : 3.43E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.0499	102a	0.2959	32.35
87a	-7.0499	103a	0.3890	2.16
87a	-7.0499	105a	0.6070	7.76
89a	-6.4377	107a	0.8302	2.51
90a	-6.2670	108a	0.9496	1.04
91a	-6.1862	109a	1.0196	1.93
94a	-5.8240	113a	1.2912	2.83
94a	-5.8240	114a	1.3440	4.81
94a	-5.8240	116a	1.4826	3.6
95a	-5.7307	115a	1.4428	2.46

199 singlet∆E (eV): 6.54Osc. strength : 7.49E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.0499	102a	0.2959	12.48
87a	-7.0499	105a	0.6070	2.94
88a	-6.7658	102a	0.2959	1.23
89a	-6.4377	107a	0.8302	2.5
90a	-6.2670	109a	1.0196	1.07
91a	-6.1862	108a	0.9496	5.44
92a	-5.9921	114a	1.3440	3.46
95a	-5.7307	117a	1.5787	1.06
98a	-4.7186	122a	2.1733	3.44
98a	-4.7186	123a	2.3005	2.68

Warning: Σc²_i < 50 %

200 singlet∆E (eV): 6.55Osc. strength : 1.00E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.7658	106a	0.8051	1.44
89a	-6.4377	110a	1.1062	1.35
90a	-6.2670	108a	0.9496	1.38
90a	-6.2670	109a	1.0196	2.14
91a	-6.1862	108a	0.9496	6.56
91a	-6.1862	109a	1.0196	18.11
91a	-6.1862	110a	1.1062	1.51
92a	-5.9921	106a	0.8051	1.14
92a	-5.9921	113a	1.2912	1.22
92a	-5.9921	114a	1.3440	2.38

Warning: Σc²_i < 50 %

Final results


Total Energy	-1951.44149856	Eh
Final Single Point Energy	-1951.36462491
CPCM Dielectric	-0.88288278	Eh
Nuclear Repulsion	2549.13082503	Eh

Report data

This HTML file

Title:	/Principal_dataset/3c 3c-f-anion_methanol__TDDFT
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328860
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C15H9FN6O2S2
Calculation type:	Single point
Method:	TDDFT ( PBE0 )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

TDHF / TDDFT

Dominant contributions

SINGLET

Final results