/Principal_dataset/3k 3k-f_water_

JOB |

Atomic coordinates [Å]

36
/Principal_dataset/3k 3k-f_water__TDDFT
S	-4.083730	-4.391930	-2.049220
S	5.670900	-1.273160	-1.398460
H	0.414330	3.130560	2.319880
N	-1.111910	-0.479810	-2.025950
N	1.935680	-3.131500	1.207410
O	-0.976370	-3.503130	1.632730
O	1.267240	0.857950	-1.288420
C	0.050300	-1.015270	0.676550
C	-1.458490	2.292030	1.428070
C	-1.625010	0.988770	0.864210
C	-0.175160	2.363930	1.843140
C	-0.426800	0.368120	0.974150
O	0.468520	1.193400	1.580320
C	1.435370	-1.071170	0.074360
C	1.915910	-0.093520	-0.821270
C	2.276850	-2.117000	0.417050
N	3.245910	-0.211960	-1.217030
N	3.558530	-2.140350	-0.064440
C	4.093870	-1.196950	-0.872180
N	-2.434070	-2.335730	-1.863360
C	-2.920520	-3.465330	-1.302070
C	-1.481170	-1.525250	-1.299680
N	-2.382650	-3.774330	-0.107770
C	-0.980560	-1.841560	-0.047170
C	-1.407240	-3.042200	0.561750
H	-2.806340	-2.090550	-2.772070
H	4.162750	-2.911690	0.188800
H	-1.495350	-0.342660	-2.947590
H	-0.355670	0.131670	-1.715480
H	0.967650	-3.275010	1.483150
H	2.594260	-3.874090	1.385890
H	-2.697210	-4.624890	0.341010
H	3.592400	0.502340	-1.844340
H	0.134260	-1.487040	1.662450
H	-2.201440	3.070690	1.508110
H	-2.520690	0.573760	0.429770

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C21	1.664295
S2	C19	1.664272
H3	C11	1.078193
N4	C22	1.325430
N4	H29	1.020881
N4	H28	1.007599
N5	H30	1.016715
N5	H31	1.008475
N5	C16	1.330517
O6	C25	1.243022
O7	C15	1.242697
C8	C14	1.511349
C8	H34	1.096182
C8	C12	1.493304
C8	C24	1.506386
C9	C11	1.350699
C9	C10	1.429739
C9	H35	1.079209
C10	C12	1.353883
C10	H36	1.078524
C11	O13	1.361447
C12	O13	1.360194
C14	C15	1.410273
C14	C16	1.385383
C15	N17	1.392679
C16	N18	1.369336
N17	C19	1.344680
N17	H33	1.011829
N18	C19	1.352419
N18	H27	1.012017
N20	C22	1.372090
N20	H26	1.012152
N20	C21	1.351916
C21	N23	1.345785
C22	C24	1.385440
N23	C25	1.391293
N23	H32	1.011832
C24	C25	1.412224

Solvation input


CPCM Dielectric	-0.07286865Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
H	1.2000
N	1.8900
O	1.5200
C	1.8500

Total SCF energy

	Value	Units
Total Energy	-1852.02196436	Eh
Nuclear Repulsion	2401.64523752	Eh
Electronic Energy	-4253.66720189	Eh
One Electron Energy	-7313.63191913	Eh
Two Electron Energy	3059.96471724	Eh
Potential Energy	-3697.24945203	Eh
Kinetic Energy	1845.22748767	Eh
Virial Ratio	2.00368219

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.11906	2.98500	-0.13405
y	4.97204	-5.11826	-0.14622
z	3.44628	-3.51548	-0.06920
μ [Debye]			0.53402

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root	Spin	Total energy (au)	∆E (eV)	∆E (cm-1)	nm	osc. strength	Transition dipole moment
Root	Spin	Total energy (au)	∆E (eV)	∆E (cm-1)	nm	osc. strength	x	y	z	Total
GS	Singlet	-68.061518	0.00	0	0.0000
1	singlet	-67.910396	4.11	33167	301.505	1.43E-03	1.17E-01	1.68E-02	-4.00E-03	1.19E-01
2	singlet	-67.910225	4.12	33205	301.164	1.44E-04	1.23E-02	-3.36E-02	-1.22E-02	3.79E-02
3	singlet	-67.903883	4.29	34597	289.047	4.24E-01	-1.95	-4.63E-01	-1.20E-01	2.00
4	singlet	-67.894754	4.54	36600	273.224	7.40E-02	-6.93E-01	2.45E-01	3.52E-01	8.16E-01
5	singlet	-67.892183	4.61	37165	269.076	1.14E-01	-3.54E-01	-7.40E-01	-5.85E-01	1.00
6	singlet	-67.891766	4.62	37256	268.415	2.29E-02	2.81E-01	-1.06E-01	-3.34E-01	4.50E-01
7	singlet	-67.886907	4.75	38323	260.946	8.95E-02	2.48E-01	7.31E-01	-4.14E-01	8.77E-01
8	singlet	-67.886320	4.77	38451	260.071	4.40E-02	4.99E-01	-1.27E-02	3.57E-01	6.13E-01
9	singlet	-67.882903	4.86	39201	255.096	2.70E-02	-4.42E-01	-3.45E-02	-1.74E-01	4.76E-01
10	singlet	-67.880403	4.93	39750	251.575	1.54E-01	-2.15E-01	9.18E-01	6.25E-01	1.13
11	singlet	-67.879658	4.95	39913	250.545	6.48E-02	-3.51E-01	-5.54E-02	6.38E-01	7.31E-01
12	singlet	-67.876533	5.03	40599	246.312	1.09E-01	9.22E-01	2.13E-02	2.00E-01	9.43E-01
13	singlet	-67.873960	5.10	41164	242.933	7.87E-02	-7.44E-01	-2.61E-01	8.30E-02	7.93E-01
14	singlet	-67.873584	5.11	41247	242.447	3.71E-03	8.54E-02	9.10E-02	-1.18E-01	1.72E-01
15	singlet	-67.873010	5.13	41373	241.709	4.24E-04	4.44E-02	1.10E-02	-3.57E-02	5.81E-02
16	singlet	-67.870201	5.21	41989	238.160	1.66E-02	-3.17E-01	-1.64E-01	-4.78E-02	3.60E-01
17	singlet	-67.869900	5.21	42055	237.786	1.04E-03	4.00E-03	-5.04E-02	-7.49E-02	9.04E-02
18	singlet	-67.867821	5.27	42511	235.234	6.87E-03	-1.50E-01	-1.73E-01	2.25E-02	2.30E-01
19	singlet	-67.867734	5.27	42531	235.127	6.19E-03	-1.72E-01	3.06E-02	1.32E-01	2.19E-01
20	singlet	-67.863001	5.40	43569	229.521	3.53E-01	1.48	6.63E-01	1.87E-01	1.63
21	singlet	-67.861861	5.43	43819	228.211	3.65E-02	-2.10E-01	3.94E-01	2.73E-01	5.24E-01
22	singlet	-67.858864	5.51	44477	224.836	8.10E-02	3.90E-01	-4.10E-01	-5.28E-01	7.74E-01
23	singlet	-67.858338	5.53	44593	224.254	1.93E-02	-1.09E-02	1.37E-01	3.52E-01	3.77E-01
24	singlet	-67.857172	5.56	44849	222.974	5.98E-03	9.35E-02	-1.13E-01	1.48E-01	2.09E-01
25	singlet	-67.856387	5.58	45021	222.122	7.16E-03	9.86E-02	1.26E-02	2.06E-01	2.28E-01
26	singlet	-67.855077	5.62	45308	220.712	8.93E-03	1.19E-01	-2.08E-01	8.50E-02	2.54E-01
27	singlet	-67.853358	5.66	45686	218.889	4.08E-02	6.72E-03	-2.93E-01	4.55E-01	5.42E-01
28	singlet	-67.853148	5.67	45732	218.669	6.78E-02	1.13E-02	-5.73E-01	3.98E-01	6.98E-01
29	singlet	-67.851939	5.70	45997	217.407	6.61E-03	-1.08E-01	-1.88E-01	9.84E-03	2.17E-01
30	singlet	-67.849051	5.78	46631	214.452	1.14E-02	1.82E-01	4.13E-02	-2.13E-01	2.84E-01
31	singlet	-67.848766	5.79	46694	214.165	1.82E-02	-2.75E-01	-2.20E-01	-6.40E-02	3.58E-01
32	singlet	-67.848363	5.80	46782	213.760	1.80E-02	3.26E-01	-7.80E-02	-1.19E-01	3.56E-01
33	singlet	-67.848087	5.81	46843	213.483	4.64E-02	1.29E-02	3.97E-01	4.10E-01	5.71E-01
34	singlet	-67.846617	5.85	47165	212.024	1.53E-02	2.90E-01	5.18E-02	1.40E-01	3.27E-01
35	singlet	-67.844613	5.90	47605	210.065	6.48E-03	1.65E-02	-1.42E-01	1.56E-01	2.11E-01
36	singlet	-67.842851	5.95	47992	208.371	8.54E-03	-1.67E-02	-5.58E-02	2.34E-01	2.42E-01
37	singlet	-67.842508	5.96	48067	208.045	3.07E-02	1.88E-01	-2.73E-02	-4.17E-01	4.58E-01
38	singlet	-67.842011	5.97	48176	207.574	1.89E-01	-3.18E-01	9.59E-01	-5.22E-01	1.13
39	singlet	-67.841432	5.99	48303	207.028	6.50E-02	-2.03E-01	5.22E-01	-3.58E-01	6.65E-01
40	singlet	-67.840345	6.02	48542	206.011	9.32E-03	-1.59E-01	-1.26E-01	-1.47E-01	2.51E-01
41	singlet	-67.839998	6.03	48618	205.688	7.11E-04	-4.55E-02	1.94E-02	4.85E-02	6.94E-02
42	singlet	-67.839258	6.05	48780	205.003	2.12E-02	-6.69E-02	-1.81E-01	3.25E-01	3.78E-01
43	singlet	-67.838518	6.07	48943	204.323	2.50E-02	7.26E-02	3.35E-01	2.24E-01	4.10E-01
44	singlet	-67.837906	6.08	49077	203.764	5.16E-03	-5.38E-03	-1.48E-01	-1.11E-01	1.86E-01
45	singlet	-67.835670	6.15	49568	201.746	7.91E-03	-1.09E-01	-1.85E-01	-7.80E-02	2.29E-01
46	singlet	-67.834005	6.19	49933	200.270	5.49E-02	-1.43E-01	4.76E-01	3.38E-01	6.01E-01
47	singlet	-67.833272	6.21	50094	199.627	6.28E-03	1.08E-01	1.56E-01	-7.09E-02	2.03E-01
48	singlet	-67.832881	6.22	50180	199.286	9.86E-02	6.67E-02	7.42E-01	3.00E-01	8.04E-01
49	singlet	-67.832076	6.24	50356	198.586	2.96E-02	-4.21E-03	-4.00E-01	-1.83E-01	4.40E-01
50	singlet	-67.831848	6.25	50407	198.389	2.46E-02	5.74E-02	-1.98E-01	-3.43E-01	4.00E-01
51	singlet	-67.831523	6.26	50478	198.109	2.94E-03	1.11E-01	5.85E-02	-5.81E-02	1.38E-01
52	singlet	-67.831405	6.26	50504	198.007	2.40E-02	5.43E-02	-3.85E-01	7.24E-02	3.96E-01
53	singlet	-67.830557	6.28	50690	197.280	3.25E-02	2.03E-02	3.01E-01	3.46E-01	4.59E-01
54	singlet	-67.829536	6.31	50914	196.411	4.23E-03	1.18E-01	1.92E-02	-1.13E-01	1.65E-01
55	singlet	-67.829437	6.32	50936	196.328	5.02E-03	8.21E-02	-1.60E-01	7.72E-03	1.80E-01
56	singlet	-67.828958	6.33	51041	195.924	5.56E-03	-7.12E-02	1.18E-01	1.29E-01	1.89E-01
57	singlet	-67.828088	6.35	51232	195.194	1.08E-02	1.24E-01	1.89E-01	1.35E-01	2.64E-01
58	singlet	-67.827307	6.37	51403	194.543	3.68E-03	5.63E-02	1.13E-01	8.65E-02	1.53E-01
59	singlet	-67.827275	6.37	51410	194.516	3.98E-03	-1.43E-01	6.92E-02	-1.14E-02	1.59E-01
60	singlet	-67.826440	6.40	51593	193.825	9.62E-03	-2.46E-01	2.31E-02	-1.52E-02	2.47E-01
61	singlet	-67.825918	6.41	51708	193.395	3.43E-03	3.52E-03	-5.33E-02	-1.37E-01	1.47E-01
62	singlet	-67.825497	6.42	51800	193.051	1.35E-02	-1.20E-01	2.56E-01	7.51E-02	2.93E-01
63	singlet	-67.825140	6.43	51879	192.759	1.87E-03	7.82E-02	-3.71E-03	-7.58E-02	1.09E-01
64	singlet	-67.824694	6.44	51977	192.396	4.57E-03	-3.48E-02	-1.05E-01	-1.29E-01	1.70E-01
65	singlet	-67.824543	6.45	52010	192.274	8.03E-03	-8.97E-02	-1.67E-02	-2.06E-01	2.25E-01
66	singlet	-67.824212	6.46	52082	192.006	8.15E-03	3.65E-02	1.55E-01	-1.61E-01	2.26E-01
67	singlet	-67.823132	6.49	52320	191.135	2.59E-02	1.02E-01	3.00E-01	-2.49E-01	4.04E-01
68	singlet	-67.823067	6.49	52334	191.084	5.22E-03	-8.83E-02	-1.56E-01	-2.17E-02	1.81E-01
69	singlet	-67.822888	6.49	52373	190.940	6.65E-03	-2.76E-02	8.69E-02	-1.83E-01	2.04E-01
70	singlet	-67.822636	6.50	52428	190.739	3.57E-02	3.24E-02	4.70E-01	4.20E-02	4.73E-01
71	singlet	-67.821813	6.52	52609	190.084	4.82E-03	-3.46E-02	4.84E-02	1.63E-01	1.73E-01
72	singlet	-67.820248	6.57	52952	188.851	1.01E-03	6.69E-02	4.20E-02	-5.40E-03	7.93E-02
73	singlet	-67.819729	6.58	53066	188.445	4.59E-03	-6.03E-02	-5.59E-02	1.47E-01	1.68E-01
74	singlet	-67.819436	6.59	53131	188.217	4.55E-04	-1.63E-02	4.83E-02	1.47E-02	5.31E-02
75	singlet	-67.818773	6.61	53276	187.703	6.04E-03	-7.98E-02	1.46E-01	-9.72E-02	1.93E-01
76	singlet	-67.818486	6.61	53339	187.482	5.61E-03	1.52E-01	8.89E-02	6.02E-02	1.86E-01
77	singlet	-67.816693	6.66	53733	186.108	1.04E-01	-2.11E-01	5.67E-01	-5.19E-01	7.98E-01
78	singlet	-67.816227	6.67	53835	185.755	1.20E-02	-2.06E-01	1.36E-01	-1.10E-01	2.71E-01
79	singlet	-67.815672	6.69	53957	185.336	1.34E-02	-2.18E-03	1.54E-01	-2.40E-01	2.86E-01
80	singlet	-67.815148	6.70	54072	184.941	1.09E-01	-5.31E-02	-7.63E-01	2.83E-01	8.16E-01
81	singlet	-67.814670	6.72	54177	184.583	1.93E-02	-6.18E-02	-1.12E-01	3.18E-01	3.43E-01
82	singlet	-67.814438	6.72	54228	184.410	1.08E-02	-7.01E-02	-1.24E-01	2.13E-01	2.57E-01
83	singlet	-67.813736	6.74	54382	183.888	7.10E-03	8.38E-02	-1.06E-01	1.57E-01	2.07E-01
84	singlet	-67.813528	6.75	54427	183.733	4.67E-02	-7.18E-02	-4.75E-01	2.25E-01	5.31E-01
85	singlet	-67.812626	6.77	54625	183.067	8.76E-02	2.77E-01	6.57E-01	-1.38E-01	7.26E-01
86	singlet	-67.811708	6.80	54827	182.395	7.53E-02	3.69E-01	-4.23E-01	3.70E-01	6.72E-01
87	singlet	-67.811610	6.80	54848	182.323	4.26E-01	3.06E-01	1.13	-1.08	1.60
88	singlet	-67.811388	6.81	54897	182.161	2.08E-02	-3.19E-02	-2.47E-01	2.50E-01	3.54E-01
89	singlet	-67.810931	6.82	54997	181.829	1.76E-02	9.71E-02	3.80E-02	-3.08E-01	3.25E-01
90	singlet	-67.810616	6.83	55066	181.601	3.40E-02	4.10E-01	-5.89E-02	1.77E-01	4.50E-01
91	singlet	-67.810093	6.84	55181	181.223	7.43E-03	1.40E-01	1.19E-01	-1.02E-01	2.10E-01
92	singlet	-67.809835	6.85	55238	181.037	1.24E-02	-2.47E-01	1.06E-01	-3.85E-02	2.71E-01
93	singlet	-67.809450	6.86	55322	180.761	1.47E-02	-1.58E-01	-1.34E-01	2.11E-01	2.96E-01
94	singlet	-67.809388	6.86	55336	180.717	1.29E-02	5.19E-02	2.70E-01	-3.59E-02	2.77E-01
95	singlet	-67.808466	6.89	55538	180.058	3.55E-02	-1.72E-01	-3.93E-01	1.63E-01	4.59E-01
96	singlet	-67.808116	6.90	55615	179.809	6.58E-02	6.47E-02	5.23E-01	-3.34E-01	6.24E-01
97	singlet	-67.808077	6.90	55624	179.781	2.89E-03	5.65E-02	1.17E-01	-1.14E-02	1.30E-01
98	singlet	-67.807727	6.91	55701	179.533	4.77E-02	-2.18E-01	-3.90E-01	2.87E-01	5.31E-01
99	singlet	-67.807556	6.91	55738	179.413	3.17E-02	2.57E-02	-3.54E-01	2.47E-01	4.33E-01
100	singlet	-67.807482	6.91	55754	179.361	9.41E-03	-5.82E-02	1.96E-01	-1.17E-01	2.35E-01
101	singlet	-67.806956	6.93	55870	178.990	1.55E-02	5.08E-02	-9.92E-02	2.81E-01	3.02E-01
102	singlet	-67.806920	6.93	55878	178.965	1.93E-02	2.66E-01	-9.47E-02	1.84E-01	3.37E-01
103	singlet	-67.806243	6.95	56026	178.490	1.20E-02	-2.46E-01	-9.80E-02	-1.16E-02	2.65E-01
104	singlet	-67.805505	6.97	56188	177.975	1.92E-01	6.68E-01	-5.79E-01	5.86E-01	1.06
105	singlet	-67.805139	6.98	56269	177.721	3.94E-02	-3.37E-01	3.06E-01	-1.50E-01	4.80E-01
106	singlet	-67.804852	6.98	56331	177.523	4.08E-02	-3.90E-02	2.46E-01	-4.20E-01	4.88E-01
107	singlet	-67.804780	6.99	56347	177.473	3.97E-02	-2.91E-01	1.11E-01	-3.67E-01	4.82E-01
108	singlet	-67.804604	6.99	56386	177.351	3.82E-02	1.30E-01	-4.15E-01	1.82E-01	4.72E-01
109	singlet	-67.804338	7.00	56444	177.168	2.99E-02	-2.21E-01	-1.92E-01	2.97E-01	4.17E-01
110	singlet	-67.803957	7.01	56528	176.906	7.33E-02	1.14E-01	-5.45E-01	3.41E-01	6.53E-01
111	singlet	-67.803359	7.02	56659	176.496	4.62E-02	1.84E-01	2.32E-01	-4.24E-01	5.18E-01
112	singlet	-67.802926	7.04	56754	176.200	5.07E-03	1.13E-01	-2.84E-02	-1.25E-01	1.71E-01
113	singlet	-67.802243	7.06	56904	175.737	2.92E-02	8.22E-02	-2.73E-01	-2.95E-01	4.11E-01
114	singlet	-67.801942	7.06	56970	175.532	1.40E-02	8.50E-02	-2.48E-01	-1.10E-01	2.84E-01
115	singlet	-67.801756	7.07	57011	175.407	3.02E-02	-5.41E-02	2.84E-01	3.01E-01	4.18E-01
116	singlet	-67.800774	7.10	57226	174.746	2.73E-03	-9.75E-02	7.88E-02	-4.29E-04	1.25E-01
117	singlet	-67.800589	7.10	57267	174.622	8.46E-03	-1.43E-01	-1.64E-01	3.38E-02	2.20E-01
118	singlet	-67.800056	7.11	57384	174.266	8.08E-03	1.21E-01	1.71E-01	-4.70E-02	2.15E-01
119	singlet	-67.799920	7.12	57414	174.176	7.97E-03	1.38E-01	3.60E-02	1.58E-01	2.13E-01
120	singlet	-67.799289	7.14	57552	173.757	8.83E-04	-4.34E-02	-2.00E-02	-5.25E-02	7.10E-02
121	singlet	-67.798997	7.14	57616	173.563	8.62E-03	-5.96E-02	-1.55E-01	-1.46E-01	2.22E-01
122	singlet	-67.798791	7.15	57662	173.427	3.87E-03	1.52E-02	1.17E-02	-1.47E-01	1.48E-01
123	singlet	-67.797519	7.18	57941	172.592	5.98E-02	-5.53E-01	-1.66E-01	-7.54E-02	5.83E-01
124	singlet	-67.797181	7.19	58015	172.371	1.30E-02	-1.44E-01	-1.17E-01	1.98E-01	2.72E-01
125	singlet	-67.796503	7.21	58164	171.930	2.14E-02	2.04E-01	9.33E-02	-2.66E-01	3.48E-01
126	singlet	-67.795742	7.23	58331	171.437	8.39E-03	7.21E-02	-6.67E-02	1.94E-01	2.17E-01
127	singlet	-67.795109	7.25	58470	171.030	1.37E-03	-1.37E-02	8.15E-02	-2.95E-02	8.78E-02
128	singlet	-67.794608	7.26	58580	170.710	5.00E-03	1.60E-01	4.93E-02	9.79E-03	1.67E-01
129	singlet	-67.794070	7.28	58698	170.366	3.24E-04	7.59E-03	4.05E-02	-1.08E-02	4.26E-02
130	singlet	-67.793834	7.28	58750	170.216	6.25E-03	3.40E-02	-1.82E-01	2.29E-02	1.87E-01
131	singlet	-67.793009	7.31	58931	169.692	1.12E-02	-2.48E-01	1.73E-02	-3.35E-02	2.51E-01
132	singlet	-67.792341	7.32	59077	169.272	1.72E-03	-1.66E-02	-9.51E-02	-1.74E-02	9.81E-02
133	singlet	-67.791472	7.35	59268	168.727	5.09E-02	3.18E-01	4.19E-01	-7.66E-02	5.32E-01
134	singlet	-67.791153	7.36	59338	168.528	9.80E-03	-1.04E-01	-1.97E-01	6.49E-02	2.33E-01
135	singlet	-67.791049	7.36	59361	168.463	1.12E-03	-2.81E-02	1.15E-02	7.29E-02	7.89E-02
136	singlet	-67.790596	7.37	59460	168.181	1.96E-02	-2.86E-01	-1.63E-01	7.57E-03	3.30E-01
137	singlet	-67.790330	7.38	59519	168.017	1.15E-02	-1.59E-01	8.93E-02	1.74E-01	2.52E-01
138	singlet	-67.790067	7.39	59576	167.854	2.37E-02	3.23E-01	-1.23E-01	1.05E-01	3.61E-01
139	singlet	-67.789917	7.39	59609	167.761	8.69E-03	7.38E-02	-2.74E-02	2.04E-01	2.19E-01
140	singlet	-67.789205	7.41	59765	167.322	4.58E-03	-3.04E-02	-9.78E-02	-1.21E-01	1.58E-01
141	singlet	-67.788985	7.42	59814	167.187	1.67E-02	-2.46E-01	-1.75E-01	1.79E-02	3.03E-01
142	singlet	-67.788335	7.43	59956	166.789	7.22E-03	-1.95E-01	1.06E-02	3.60E-02	1.99E-01
143	singlet	-67.788034	7.44	60023	166.606	5.52E-03	7.27E-02	-9.68E-02	1.25E-01	1.74E-01
144	singlet	-67.787890	7.45	60054	166.518	7.25E-03	-7.69E-02	-1.06E-01	-1.49E-01	1.99E-01
145	singlet	-67.787528	7.46	60134	166.298	4.39E-03	-1.03E-01	9.20E-02	-7.03E-02	1.55E-01
146	singlet	-67.786700	7.48	60315	165.797	7.38E-03	-1.53E-01	-1.22E-01	4.24E-02	2.00E-01
147	singlet	-67.786608	7.48	60335	165.742	7.12E-04	5.44E-02	-3.93E-03	3.01E-02	6.23E-02
148	singlet	-67.786149	7.49	60436	165.465	3.14E-03	-7.54E-02	-8.34E-02	6.69E-02	1.30E-01
149	singlet	-67.786055	7.50	60457	165.409	2.51E-03	1.03E-01	5.00E-02	-2.17E-02	1.17E-01
150	singlet	-67.785529	7.51	60572	165.094	6.25E-03	9.92E-02	1.55E-01	6.23E-03	1.84E-01
151	singlet	-67.785444	7.51	60591	165.043	4.96E-03	1.01E-01	-1.29E-01	3.20E-04	1.64E-01
152	singlet	-67.784875	7.53	60716	164.703	4.27E-03	-8.80E-04	-1.50E-01	-2.21E-02	1.52E-01
153	singlet	-67.784340	7.54	60833	164.385	3.71E-03	7.19E-02	-6.81E-02	-1.01E-01	1.41E-01
154	singlet	-67.783641	7.56	60987	163.972	4.92E-03	-1.53E-01	4.13E-02	3.56E-02	1.63E-01
155	singlet	-67.783504	7.57	61017	163.891	4.66E-04	1.50E-02	-4.16E-02	2.36E-02	5.01E-02
156	singlet	-67.782169	7.60	61310	163.108	7.33E-03	1.48E-01	9.20E-02	9.32E-02	1.98E-01
157	singlet	-67.781968	7.61	61354	162.990	1.60E-02	2.44E-01	-1.42E-01	7.78E-02	2.93E-01
158	singlet	-67.781414	7.62	61476	162.668	4.79E-03	3.93E-02	-1.22E-01	9.50E-02	1.60E-01
159	singlet	-67.780919	7.64	61584	162.381	1.30E-02	2.18E-01	-1.25E-01	8.03E-02	2.64E-01
160	singlet	-67.780748	7.64	61622	162.283	3.34E-03	-6.79E-02	-7.22E-02	8.97E-02	1.33E-01
161	singlet	-67.780353	7.65	61708	162.055	3.70E-03	6.23E-02	8.88E-02	-8.95E-02	1.40E-01
162	singlet	-67.780097	7.66	61764	161.907	1.00E-02	-9.91E-02	8.46E-02	-1.91E-01	2.31E-01
163	singlet	-67.779890	7.66	61810	161.788	7.70E-03	-6.24E-02	-1.91E-01	1.73E-02	2.02E-01
164	singlet	-67.779587	7.67	61876	161.614	5.39E-02	5.02E-01	2.42E-02	-1.83E-01	5.35E-01
165	singlet	-67.778956	7.69	62015	161.253	2.48E-02	5.99E-02	-3.55E-01	4.73E-02	3.63E-01
166	singlet	-67.778732	7.69	62064	161.126	9.99E-03	-1.09E-01	1.93E-01	6.12E-02	2.30E-01
167	singlet	-67.778294	7.71	62160	160.876	2.43E-03	-1.05E-01	-3.95E-02	9.83E-03	1.13E-01
168	singlet	-67.777697	7.72	62291	160.538	1.16E-02	5.04E-02	-2.42E-01	9.63E-03	2.47E-01
169	singlet	-67.777579	7.73	62317	160.471	1.18E-03	-1.76E-02	5.42E-02	-5.47E-02	7.90E-02
170	singlet	-67.776790	7.75	62490	160.027	7.96E-02	-5.97E-01	1.71E-01	-1.83E-01	6.47E-01
171	singlet	-67.776486	7.76	62557	159.856	1.09E-02	8.16E-02	2.14E-01	6.90E-02	2.39E-01
172	singlet	-67.775565	7.78	62759	159.341	3.35E-03	5.84E-02	7.66E-02	-9.10E-02	1.32E-01
173	singlet	-67.775186	7.79	62842	159.130	7.10E-03	8.82E-02	-1.60E-01	-5.99E-02	1.93E-01
174	singlet	-67.775121	7.79	62857	159.094	3.83E-03	1.25E-01	5.83E-02	-2.93E-02	1.41E-01
175	singlet	-67.774546	7.81	62983	158.775	1.80E-02	-4.46E-02	-2.99E-01	5.27E-02	3.07E-01
176	singlet	-67.774368	7.81	63022	158.677	1.44E-02	1.53E-01	2.24E-01	-4.21E-02	2.74E-01
177	singlet	-67.774224	7.82	63053	158.597	9.67E-03	7.65E-02	1.17E-02	2.11E-01	2.24E-01
178	singlet	-67.773663	7.83	63177	158.288	1.60E-02	2.89E-01	-9.53E-03	-8.76E-03	2.89E-01
179	singlet	-67.772913	7.85	63341	157.877	4.98E-03	-7.66E-03	-1.27E-01	-9.85E-02	1.61E-01
180	singlet	-67.772512	7.86	63429	157.658	4.74E-03	-3.36E-02	2.96E-02	1.50E-01	1.56E-01
181	singlet	-67.772245	7.87	63488	157.512	7.97E-03	1.50E-02	1.14E-01	-1.67E-01	2.03E-01
182	singlet	-67.771984	7.88	63545	157.370	4.54E-03	7.99E-02	3.63E-02	-1.25E-01	1.53E-01
183	singlet	-67.771579	7.89	63634	157.150	1.28E-02	1.93E-01	1.69E-01	-8.04E-03	2.57E-01
184	singlet	-67.771399	7.89	63673	157.053	1.59E-02	1.68E-01	1.97E-01	1.21E-01	2.86E-01
185	singlet	-67.771079	7.90	63744	156.880	3.80E-03	-5.10E-02	8.86E-02	9.59E-02	1.40E-01
186	singlet	-67.770772	7.91	63811	156.714	6.28E-03	-1.74E-01	-2.56E-02	-3.41E-02	1.80E-01
187	singlet	-67.770427	7.92	63887	156.528	2.81E-03	8.46E-02	1.68E-02	8.41E-02	1.20E-01
188	singlet	-67.770023	7.93	63975	156.312	1.33E-02	-2.38E-01	-3.65E-02	1.00E-01	2.61E-01
189	singlet	-67.769887	7.94	64005	156.239	2.63E-03	-6.43E-02	-2.17E-02	9.45E-02	1.16E-01
190	singlet	-67.769328	7.95	64128	155.940	1.83E-02	2.28E-01	-4.67E-02	-2.00E-01	3.07E-01
191	singlet	-67.769086	7.96	64181	155.810	5.33E-03	8.06E-02	1.25E-01	-7.14E-02	1.65E-01
192	singlet	-67.768949	7.96	64211	155.738	1.74E-02	2.76E-01	-8.90E-02	7.04E-02	2.99E-01
193	singlet	-67.768894	7.96	64223	155.708	4.33E-03	-8.84E-02	1.16E-01	-2.97E-02	1.49E-01
194	singlet	-67.768420	7.98	64327	155.457	3.07E-02	-3.49E-01	1.75E-01	-6.44E-02	3.96E-01
195	singlet	-67.768213	7.98	64373	155.347	9.70E-04	-1.86E-02	-1.76E-02	6.56E-02	7.04E-02
196	singlet	-67.767951	7.99	64430	155.208	6.89E-03	1.73E-01	-7.01E-02	7.66E-03	1.87E-01
197	singlet	-67.767765	7.99	64471	155.110	1.52E-02	-2.76E-01	3.43E-02	-2.32E-02	2.79E-01
198	singlet	-67.767681	8.00	64489	155.066	6.51E-03	-1.64E-01	-6.36E-02	4.61E-02	1.82E-01
199	singlet	-67.767451	8.00	64540	154.944	2.08E-04	-2.80E-02	1.58E-02	-5.04E-03	3.25E-02
200	singlet	-67.767295	8.01	64574	154.862	3.94E-03	-1.30E-01	-4.86E-02	2.90E-02	1.41E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.11Osc. strength : 1.43E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.7317	94a	-1.1147	2.37
89a	-6.7317	95a	-0.9251	28.18
90a	-6.7141	94a	-1.1147	54.22
90a	-6.7141	95a	-0.9251	9.31
91a	-6.6627	95a	-0.9251	1.28
93a	-6.1422	94a	-1.1147	1.11

2 singlet∆E (eV): 4.12Osc. strength : 1.44E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.7317	94a	-1.1147	50.31
89a	-6.7317	95a	-0.9251	8.91
90a	-6.7141	94a	-1.1147	1.9
90a	-6.7141	95a	-0.9251	30.27
90a	-6.7141	96a	-0.6836	1.04
91a	-6.6627	94a	-1.1147	2.34
92a	-6.4052	94a	-1.1147	1.73
92a	-6.4052	95a	-0.9251	1.4

3 singlet∆E (eV): 4.29Osc. strength : 4.24E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.1422	94a	-1.1147	94.88

4 singlet∆E (eV): 4.54Osc. strength : 7.40E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.4052	94a	-1.1147	10.41
93a	-6.1422	95a	-0.9251	66.31
93a	-6.1422	96a	-0.6836	18.3

5 singlet∆E (eV): 4.61Osc. strength : 1.14E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.7317	94a	-1.1147	1.57
90a	-6.7141	94a	-1.1147	1.03
91a	-6.6627	94a	-1.1147	1.1
92a	-6.4052	94a	-1.1147	82.35
93a	-6.1422	95a	-0.9251	8.31
93a	-6.1422	96a	-0.6836	1.55

6 singlet∆E (eV): 4.62Osc. strength : 2.29E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.1422	95a	-0.9251	19.73
93a	-6.1422	96a	-0.6836	73.36

7 singlet∆E (eV): 4.75Osc. strength : 8.95E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	94a	-1.1147	1.14
87a	-7.3970	96a	-0.6836	1.97
92a	-6.4052	95a	-0.9251	5.82
93a	-6.1422	95a	-0.9251	1.16
93a	-6.1422	97a	-0.5638	84.41

8 singlet∆E (eV): 4.77Osc. strength : 4.40E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.6627	94a	-1.1147	1.97
92a	-6.4052	95a	-0.9251	54.78
92a	-6.4052	96a	-0.6836	33.9
93a	-6.1422	97a	-0.5638	3.97

9 singlet∆E (eV): 4.86Osc. strength : 2.70E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.6627	94a	-1.1147	1.46
91a	-6.6627	96a	-0.6836	1.02
91a	-6.6627	97a	-0.5638	1.25
92a	-6.4052	95a	-0.9251	29.19
92a	-6.4052	96a	-0.6836	57.3
92a	-6.4052	97a	-0.5638	2.58
93a	-6.1422	97a	-0.5638	2

10 singlet∆E (eV): 4.93Osc. strength : 1.54E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3970	94a	-1.1147	1.5
89a	-6.7317	94a	-1.1147	2.52
91a	-6.6627	94a	-1.1147	62.03
91a	-6.6627	96a	-0.6836	1.6
92a	-6.4052	95a	-0.9251	4.1
92a	-6.4052	97a	-0.5638	20.87

11 singlet∆E (eV): 4.95Osc. strength : 6.48E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.6627	94a	-1.1147	23.5
91a	-6.6627	96a	-0.6836	4.04
91a	-6.6627	97a	-0.5638	1.04
92a	-6.4052	96a	-0.6836	1.42
92a	-6.4052	97a	-0.5638	60.58

12 singlet∆E (eV): 5.03Osc. strength : 1.09E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-7.2176	97a	-0.5638	1.86
89a	-6.7317	95a	-0.9251	1.37
91a	-6.6627	95a	-0.9251	59.7
91a	-6.6627	96a	-0.6836	28.07
92a	-6.4052	97a	-0.5638	2.13

13 singlet∆E (eV): 5.10Osc. strength : 7.87E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-7.2176	96a	-0.6836	1.7
89a	-6.7317	95a	-0.9251	1.26
90a	-6.7141	96a	-0.6836	1.93
91a	-6.6627	95a	-0.9251	27.63
91a	-6.6627	96a	-0.6836	44.93
91a	-6.6627	97a	-0.5638	11.09
92a	-6.4052	97a	-0.5638	3.16
93a	-6.1422	97a	-0.5638	1.22

14 singlet∆E (eV): 5.11Osc. strength : 3.71E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.7317	96a	-0.6836	24.4
89a	-6.7317	97a	-0.5638	22.5
90a	-6.7141	95a	-0.9251	2.19
90a	-6.7141	96a	-0.6836	42.2
91a	-6.6627	95a	-0.9251	1.09
91a	-6.6627	96a	-0.6836	3.43
92a	-6.4052	96a	-0.6836	1.05

15 singlet∆E (eV): 5.13Osc. strength : 4.24E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.7317	95a	-0.9251	2.5
89a	-6.7317	96a	-0.6836	34.96
89a	-6.7317	97a	-0.5638	3.48
90a	-6.7141	95a	-0.9251	1.98
90a	-6.7141	96a	-0.6836	9.53
90a	-6.7141	97a	-0.5638	39.87
91a	-6.6627	97a	-0.5638	3.7
92a	-6.4052	97a	-0.5638	1.72

16 singlet∆E (eV): 5.21Osc. strength : 1.66E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-7.2176	96a	-0.6836	1.02
89a	-6.7317	97a	-0.5638	1.45
91a	-6.6627	95a	-0.9251	2.3
91a	-6.6627	96a	-0.6836	2.01
91a	-6.6627	97a	-0.5638	22.29
91a	-6.6627	99a	0.1200	1.68
93a	-6.1422	98a	-0.1354	61.41

17 singlet∆E (eV): 5.21Osc. strength : 1.04E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-7.2176	96a	-0.6836	1.99
89a	-6.7317	97a	-0.5638	3.66
90a	-6.7141	96a	-0.6836	1.1
91a	-6.6627	96a	-0.6836	5.19
91a	-6.6627	97a	-0.5638	47.23
91a	-6.6627	99a	0.1200	1.22
92a	-6.4052	97a	-0.5638	2.16
93a	-6.1422	98a	-0.1354	28.58

18 singlet∆E (eV): 5.27Osc. strength : 6.87E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.7317	94a	-1.1147	38.73
89a	-6.7317	95a	-0.9251	14.93
90a	-6.7141	94a	-1.1147	2.22
90a	-6.7141	95a	-0.9251	39.82
91a	-6.6627	94a	-1.1147	1.18

19 singlet∆E (eV): 5.27Osc. strength : 6.19E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.7317	94a	-1.1147	2.07
89a	-6.7317	95a	-0.9251	40.08
90a	-6.7141	94a	-1.1147	38.23
90a	-6.7141	95a	-0.9251	13.76
90a	-6.7141	97a	-0.5638	2.01

20 singlet∆E (eV): 5.40Osc. strength : 3.53E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3970	95a	-0.9251	9.27
88a	-7.2176	94a	-1.1147	81.56
88a	-7.2176	95a	-0.9251	1.29

21 singlet∆E (eV): 5.43Osc. strength : 3.65E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.6627	98a	-0.1354	13.83
92a	-6.4052	98a	-0.1354	25.04
92a	-6.4052	99a	0.1200	4.53
93a	-6.1422	99a	0.1200	50.43

22 singlet∆E (eV): 5.51Osc. strength : 8.10E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3970	94a	-1.1147	47.51
88a	-7.2176	95a	-0.9251	30.79
92a	-6.4052	98a	-0.1354	5.41
93a	-6.1422	99a	0.1200	3.6
93a	-6.1422	100a	0.2306	1.34

23 singlet∆E (eV): 5.53Osc. strength : 1.93E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3970	94a	-1.1147	7.11
88a	-7.2176	95a	-0.9251	3.3
91a	-6.6627	98a	-0.1354	2.32
92a	-6.4052	98a	-0.1354	31.39
92a	-6.4052	101a	0.3296	4.06
92a	-6.4052	102a	0.3870	1.69
93a	-6.1422	99a	0.1200	13.6
93a	-6.1422	100a	0.2306	24.97
93a	-6.1422	101a	0.3296	1.38
93a	-6.1422	102a	0.3870	2.59

24 singlet∆E (eV): 5.56Osc. strength : 5.98E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.6627	98a	-0.1354	7.71
92a	-6.4052	98a	-0.1354	11.22
92a	-6.4052	100a	0.2306	4.3
92a	-6.4052	101a	0.3296	1.36
92a	-6.4052	102a	0.3870	1.44
93a	-6.1422	100a	0.2306	55.5
93a	-6.1422	101a	0.3296	7.74
93a	-6.1422	102a	0.3870	1.04

25 singlet∆E (eV): 5.58Osc. strength : 7.16E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.7317	96a	-0.6836	20.9
89a	-6.7317	97a	-0.5638	11.79
90a	-6.7141	96a	-0.6836	29.44
90a	-6.7141	97a	-0.5638	31.51

26 singlet∆E (eV): 5.62Osc. strength : 8.93E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.7317	96a	-0.6836	12.09
89a	-6.7317	97a	-0.5638	48.97
89a	-6.7317	98a	-0.1354	2.97
89a	-6.7317	99a	0.1200	1.2
90a	-6.7141	96a	-0.6836	9.68
90a	-6.7141	97a	-0.5638	17.88
90a	-6.7141	98a	-0.1354	1.38
91a	-6.6627	97a	-0.5638	1.03

27 singlet∆E (eV): 5.66Osc. strength : 4.08E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.7317	98a	-0.1354	7.85
89a	-6.7317	99a	0.1200	15.75
89a	-6.7317	100a	0.2306	1.16
90a	-6.7141	97a	-0.5638	1.03
90a	-6.7141	98a	-0.1354	45
90a	-6.7141	99a	0.1200	15.03
90a	-6.7141	101a	0.3296	1.22
90a	-6.7141	103a	0.6673	1.61
91a	-6.6627	98a	-0.1354	1.66

28 singlet∆E (eV): 5.67Osc. strength : 6.78E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.7317	97a	-0.5638	4.61
89a	-6.7317	98a	-0.1354	38.21
89a	-6.7317	99a	0.1200	9.64
89a	-6.7317	100a	0.2306	2.04
89a	-6.7317	102a	0.3870	1.74
89a	-6.7317	103a	0.6673	1.03
90a	-6.7141	97a	-0.5638	1.32
90a	-6.7141	98a	-0.1354	7.89
90a	-6.7141	99a	0.1200	14.61
90a	-6.7141	100a	0.2306	1.95

29 singlet∆E (eV): 5.70Osc. strength : 6.61E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3970	94a	-1.1147	31.96
88a	-7.2176	94a	-1.1147	1.1
88a	-7.2176	95a	-0.9251	52.44
88a	-7.2176	96a	-0.6836	7.36
91a	-6.6627	94a	-1.1147	1.55

30 singlet∆E (eV): 5.78Osc. strength : 1.14E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3970	95a	-0.9251	32.87
88a	-7.2176	94a	-1.1147	3.82
88a	-7.2176	98a	-0.1354	1.23
91a	-6.6627	99a	0.1200	1.14
92a	-6.4052	99a	0.1200	1.55
93a	-6.1422	101a	0.3296	19.02
93a	-6.1422	102a	0.3870	30.46

31 singlet∆E (eV): 5.79Osc. strength : 1.82E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3970	95a	-0.9251	34.96
88a	-7.2176	94a	-1.1147	5.49
88a	-7.2176	96a	-0.6836	3.97
88a	-7.2176	97a	-0.5638	1.83
91a	-6.6627	98a	-0.1354	2.33
92a	-6.4052	98a	-0.1354	3.23
92a	-6.4052	99a	0.1200	1.39
93a	-6.1422	99a	0.1200	3.12
93a	-6.1422	100a	0.2306	3.29
93a	-6.1422	101a	0.3296	28.9

32 singlet∆E (eV): 5.80Osc. strength : 1.80E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3970	94a	-1.1147	4.63
87a	-7.3970	95a	-0.9251	8.6
87a	-7.3970	97a	-0.5638	3.88
88a	-7.2176	95a	-0.9251	3.94
88a	-7.2176	96a	-0.6836	41.1
91a	-6.6627	97a	-0.5638	1.1
91a	-6.6627	98a	-0.1354	4.77
92a	-6.4052	98a	-0.1354	1.6
92a	-6.4052	101a	0.3296	1.31
93a	-6.1422	99a	0.1200	3.93

33 singlet∆E (eV): 5.81Osc. strength : 4.64E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3970	94a	-1.1147	1.48
87a	-7.3970	95a	-0.9251	2.03
87a	-7.3970	97a	-0.5638	2.64
88a	-7.2176	96a	-0.6836	26.55
88a	-7.2176	97a	-0.5638	1.12
91a	-6.6627	98a	-0.1354	9.13
92a	-6.4052	98a	-0.1354	6.71
92a	-6.4052	99a	0.1200	1.25
92a	-6.4052	100a	0.2306	1.29
92a	-6.4052	101a	0.3296	3.75

34 singlet∆E (eV): 5.85Osc. strength : 1.53E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3970	95a	-0.9251	1.35
88a	-7.2176	98a	-0.1354	4.98
89a	-6.7317	98a	-0.1354	2.28
90a	-6.7141	99a	0.1200	1.02
91a	-6.6627	98a	-0.1354	3.85
91a	-6.6627	99a	0.1200	6.68
92a	-6.4052	98a	-0.1354	5.66
92a	-6.4052	99a	0.1200	34.2
92a	-6.4052	101a	0.3296	1.67
93a	-6.1422	99a	0.1200	3.74

35 singlet∆E (eV): 5.90Osc. strength : 6.48E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-7.2176	98a	-0.1354	1.2
89a	-6.7317	98a	-0.1354	1.71
91a	-6.6627	98a	-0.1354	37.4
91a	-6.6627	99a	0.1200	5.63
92a	-6.4052	99a	0.1200	13.8
92a	-6.4052	101a	0.3296	1.05
93a	-6.1422	99a	0.1200	4.18
93a	-6.1422	100a	0.2306	1.74
93a	-6.1422	101a	0.3296	8.23
93a	-6.1422	102a	0.3870	13.13

36 singlet∆E (eV): 5.95Osc. strength : 8.54E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.4738	97a	-0.5638	1.15
85a	-8.3459	94a	-1.1147	13.58
85a	-8.3459	95a	-0.9251	1.77
85a	-8.3459	96a	-0.6836	22.46
85a	-8.3459	97a	-0.5638	29.47
87a	-7.3970	95a	-0.9251	1.17
87a	-7.3970	96a	-0.6836	6.67
87a	-7.3970	97a	-0.5638	3.47
91a	-6.6627	99a	0.1200	1.43
91a	-6.6627	100a	0.2306	1.19

37 singlet∆E (eV): 5.96Osc. strength : 3.07E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	94a	-1.1147	1.15
83a	-8.4738	96a	-0.6836	1.63
84a	-8.3926	96a	-0.6836	2.26
85a	-8.3459	94a	-1.1147	1.28
85a	-8.3459	96a	-0.6836	1.74
85a	-8.3459	97a	-0.5638	5.27
88a	-7.2176	96a	-0.6836	1.08
88a	-7.2176	97a	-0.5638	18.82
88a	-7.2176	98a	-0.1354	2.53
91a	-6.6627	99a	0.1200	3.79

Warning: Σc²_i < 50 %

38 singlet∆E (eV): 5.97Osc. strength : 1.89E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	94a	-1.1147	5.37
83a	-8.4738	95a	-0.9251	2.13
83a	-8.4738	96a	-0.6836	1.23
84a	-8.3926	95a	-0.9251	1.56
84a	-8.3926	96a	-0.6836	1.62
84a	-8.3926	97a	-0.5638	1.04
87a	-7.3970	96a	-0.6836	5.16
87a	-7.3970	97a	-0.5638	1.05
88a	-7.2176	97a	-0.5638	43.13
91a	-6.6627	98a	-0.1354	1.4

39 singlet∆E (eV): 5.99Osc. strength : 6.50E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	94a	-1.1147	3.56
83a	-8.4738	96a	-0.6836	1.12
83a	-8.4738	97a	-0.5638	1.34
84a	-8.3926	94a	-1.1147	2.94
84a	-8.3926	95a	-0.9251	2.88
84a	-8.3926	96a	-0.6836	5.32
84a	-8.3926	97a	-0.5638	2.43
85a	-8.3459	96a	-0.6836	3.77
85a	-8.3459	97a	-0.5638	1.41
87a	-7.3970	96a	-0.6836	51.81

40 singlet∆E (eV): 6.02Osc. strength : 9.32E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.3926	96a	-0.6836	1.07
87a	-7.3970	96a	-0.6836	3.9
87a	-7.3970	100a	0.2306	1.61
91a	-6.6627	99a	0.1200	6.9
91a	-6.6627	100a	0.2306	16.31
92a	-6.4052	98a	-0.1354	1.3
92a	-6.4052	99a	0.1200	8.64
92a	-6.4052	100a	0.2306	23.68
92a	-6.4052	101a	0.3296	15.61
92a	-6.4052	102a	0.3870	4.69

41 singlet∆E (eV): 6.03Osc. strength : 7.11E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.4738	94a	-1.1147	2.94
83a	-8.4738	96a	-0.6836	11.34
83a	-8.4738	97a	-0.5638	3.98
84a	-8.3926	94a	-1.1147	4.94
84a	-8.3926	95a	-0.9251	1.21
84a	-8.3926	96a	-0.6836	26.46
84a	-8.3926	97a	-0.5638	9.84
85a	-8.3459	94a	-1.1147	1.76
85a	-8.3459	96a	-0.6836	1.11
85a	-8.3459	97a	-0.5638	1.75

42 singlet∆E (eV): 6.05Osc. strength : 2.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3970	98a	-0.1354	1.05
88a	-7.2176	98a	-0.1354	2.63
91a	-6.6627	98a	-0.1354	5.48
91a	-6.6627	99a	0.1200	17.24
91a	-6.6627	101a	0.3296	1.5
92a	-6.4052	99a	0.1200	3.15
92a	-6.4052	100a	0.2306	4.07
92a	-6.4052	101a	0.3296	23.92
92a	-6.4052	102a	0.3870	2.39
93a	-6.1422	101a	0.3296	2.26

43 singlet∆E (eV): 6.07Osc. strength : 2.50E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.6627	101a	0.3296	1.09
92a	-6.4052	101a	0.3296	16.97
92a	-6.4052	102a	0.3870	58.82
92a	-6.4052	103a	0.6673	1.06
92a	-6.4052	106a	0.8712	1.62
93a	-6.1422	103a	0.6673	7.14
93a	-6.1422	106a	0.8712	3.24

44 singlet∆E (eV): 6.08Osc. strength : 5.16E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.4738	94a	-1.1147	2.56
85a	-8.3459	96a	-0.6836	2.79
85a	-8.3459	97a	-0.5638	2.25
86a	-8.0736	94a	-1.1147	1.73
87a	-7.3970	96a	-0.6836	3.19
87a	-7.3970	97a	-0.5638	67.32
88a	-7.2176	96a	-0.6836	4.47
88a	-7.2176	97a	-0.5638	4.25
91a	-6.6627	97a	-0.5638	2.55

45 singlet∆E (eV): 6.15Osc. strength : 7.91E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.6627	99a	0.1200	8.35
91a	-6.6627	100a	0.2306	1.56
91a	-6.6627	101a	0.3296	9.43
91a	-6.6627	102a	0.3870	3.19
91a	-6.6627	105a	0.8066	1
92a	-6.4052	100a	0.2306	6.35
92a	-6.4052	102a	0.3870	7.52
92a	-6.4052	106a	0.8712	2.24
93a	-6.1422	103a	0.6673	34.28
93a	-6.1422	104a	0.7408	13.24

46 singlet∆E (eV): 6.19Osc. strength : 5.49E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3970	98a	-0.1354	11.26
88a	-7.2176	98a	-0.1354	1.97
88a	-7.2176	99a	0.1200	9.71
90a	-6.7141	98a	-0.1354	1.62
91a	-6.6627	99a	0.1200	5.1
91a	-6.6627	101a	0.3296	3.33
91a	-6.6627	102a	0.3870	7.47
91a	-6.6627	103a	0.6673	2.58
91a	-6.6627	104a	0.7408	1.82
92a	-6.4052	99a	0.1200	2.89

Warning: Σc²_i < 50 %

47 singlet∆E (eV): 6.21Osc. strength : 6.28E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.4738	94a	-1.1147	1.22
83a	-8.4738	95a	-0.9251	1.18
85a	-8.3459	94a	-1.1147	41.1
85a	-8.3459	95a	-0.9251	25.43
85a	-8.3459	96a	-0.6836	5.5
85a	-8.3459	97a	-0.5638	10.87
86a	-8.0736	94a	-1.1147	3.17
93a	-6.1422	104a	0.7408	1.12
93a	-6.1422	105a	0.8066	1.15

48 singlet∆E (eV): 6.22Osc. strength : 9.86E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.3459	95a	-0.9251	1.16
86a	-8.0736	94a	-1.1147	1.18
87a	-7.3970	100a	0.2306	1.35
88a	-7.2176	98a	-0.1354	1.22
91a	-6.6627	99a	0.1200	4.55
91a	-6.6627	100a	0.2306	27.6
91a	-6.6627	101a	0.3296	3.51
91a	-6.6627	102a	0.3870	3.9
92a	-6.4052	100a	0.2306	20.03
92a	-6.4052	106a	0.8712	1.48

49 singlet∆E (eV): 6.24Osc. strength : 2.96E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.0736	94a	-1.1147	2.66
89a	-6.7317	98a	-0.1354	1.99
89a	-6.7317	99a	0.1200	8.97
89a	-6.7317	105a	0.8066	1.29
90a	-6.7141	98a	-0.1354	19.75
90a	-6.7141	99a	0.1200	8.25
90a	-6.7141	103a	0.6673	4.12
90a	-6.7141	105a	0.8066	1.07
91a	-6.6627	99a	0.1200	5.97
91a	-6.6627	100a	0.2306	6.88

50 singlet∆E (eV): 6.25Osc. strength : 2.46E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3970	98a	-0.1354	1.16
89a	-6.7317	98a	-0.1354	11.97
89a	-6.7317	99a	0.1200	4.71
89a	-6.7317	103a	0.6673	1.56
90a	-6.7141	98a	-0.1354	6.51
90a	-6.7141	99a	0.1200	17.06
90a	-6.7141	103a	0.6673	1.05
90a	-6.7141	105a	0.8066	1.46
91a	-6.6627	99a	0.1200	1.98
91a	-6.6627	100a	0.2306	7.13

51 singlet∆E (eV): 6.26Osc. strength : 2.94E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.4738	94a	-1.1147	7.72
83a	-8.4738	95a	-0.9251	5.18
83a	-8.4738	96a	-0.6836	1.25
84a	-8.3926	94a	-1.1147	18.41
84a	-8.3926	95a	-0.9251	10.81
84a	-8.3926	96a	-0.6836	4.09
84a	-8.3926	97a	-0.5638	2.47
85a	-8.3459	94a	-1.1147	2.37
86a	-8.0736	94a	-1.1147	15.52
91a	-6.6627	102a	0.3870	1.41

52 singlet∆E (eV): 6.26Osc. strength : 2.40E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.0736	94a	-1.1147	1.14
89a	-6.7317	98a	-0.1354	22.51
89a	-6.7317	99a	0.1200	16.15
89a	-6.7317	100a	0.2306	2.5
89a	-6.7317	102a	0.3870	1.9
89a	-6.7317	103a	0.6673	4.31
89a	-6.7317	104a	0.7408	2.69
90a	-6.7141	98a	-0.1354	6.86
90a	-6.7141	99a	0.1200	12.77
90a	-6.7141	100a	0.2306	1.08

53 singlet∆E (eV): 6.28Osc. strength : 3.25E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.4738	94a	-1.1147	2.05
85a	-8.3459	94a	-1.1147	1.57
86a	-8.0736	94a	-1.1147	23.85
89a	-6.7317	99a	0.1200	3.01
90a	-6.7141	98a	-0.1354	1.65
91a	-6.6627	102a	0.3870	5.37
91a	-6.6627	106a	0.8712	1.05
91a	-6.6627	107a	0.9559	1.75
91a	-6.6627	108a	1.0326	1.15
92a	-6.4052	101a	0.3296	1.87

Warning: Σc²_i < 50 %

54 singlet∆E (eV): 6.31Osc. strength : 4.23E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.4738	94a	-1.1147	1.85
83a	-8.4738	95a	-0.9251	1.53
84a	-8.3926	94a	-1.1147	13.73
84a	-8.3926	95a	-0.9251	3.34
85a	-8.3459	95a	-0.9251	1.62
86a	-8.0736	94a	-1.1147	27.26
86a	-8.0736	95a	-0.9251	1.78
87a	-7.3970	97a	-0.5638	1.78
88a	-7.2176	98a	-0.1354	1.07
91a	-6.6627	107a	0.9559	1.9

55 singlet∆E (eV): 6.32Osc. strength : 5.02E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.3926	94a	-1.1147	8.19
84a	-8.3926	95a	-0.9251	1.98
85a	-8.3459	95a	-0.9251	2.07
86a	-8.0736	94a	-1.1147	9.87
91a	-6.6627	102a	0.3870	6.1
91a	-6.6627	106a	0.8712	1.43
91a	-6.6627	108a	1.0326	2.19
92a	-6.4052	99a	0.1200	1.15
92a	-6.4052	103a	0.6673	3.14
92a	-6.4052	105a	0.8066	3.05

Warning: Σc²_i < 50 %

56 singlet∆E (eV): 6.33Osc. strength : 5.56E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3970	98a	-0.1354	6.82
87a	-7.3970	99a	0.1200	2.08
88a	-7.2176	98a	-0.1354	21.39
88a	-7.2176	99a	0.1200	5.33
91a	-6.6627	99a	0.1200	7.54
91a	-6.6627	100a	0.2306	1.38
91a	-6.6627	101a	0.3296	2.93
91a	-6.6627	108a	1.0326	1.13
92a	-6.4052	103a	0.6673	1.04
92a	-6.4052	107a	0.9559	2.94

57 singlet∆E (eV): 6.35Osc. strength : 1.08E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3970	98a	-0.1354	11.99
87a	-7.3970	99a	0.1200	4.49
88a	-7.2176	98a	-0.1354	24.8
88a	-7.2176	99a	0.1200	3.18
89a	-6.7317	103a	0.6673	2.35
90a	-6.7141	100a	0.2306	3.12
90a	-6.7141	101a	0.3296	2.23
90a	-6.7141	102a	0.3870	1.17
90a	-6.7141	103a	0.6673	1.68
90a	-6.7141	105a	0.8066	1.07

58 singlet∆E (eV): 6.37Osc. strength : 3.68E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-7.2176	98a	-0.1354	1.01
89a	-6.7317	99a	0.1200	13.79
89a	-6.7317	100a	0.2306	19.7
89a	-6.7317	101a	0.3296	5.04
89a	-6.7317	102a	0.3870	6.59
89a	-6.7317	105a	0.8066	5.09
89a	-6.7317	107a	0.9559	5.9
90a	-6.7141	103a	0.6673	11.93
90a	-6.7141	108a	1.0326	6.58
91a	-6.6627	101a	0.3296	7.04

59 singlet∆E (eV): 6.37Osc. strength : 3.98E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-7.2176	98a	-0.1354	7.85
89a	-6.7317	99a	0.1200	1.6
89a	-6.7317	100a	0.2306	1.05
89a	-6.7317	103a	0.6673	6.75
89a	-6.7317	108a	1.0326	5.54
90a	-6.7141	99a	0.1200	14.29
90a	-6.7141	100a	0.2306	22.85
90a	-6.7141	101a	0.3296	4.49
90a	-6.7141	102a	0.3870	4.64
90a	-6.7141	103a	0.6673	1.42

60 singlet∆E (eV): 6.40Osc. strength : 9.62E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.6627	99a	0.1200	3.38
92a	-6.4052	101a	0.3296	5.29
92a	-6.4052	104a	0.7408	3.08
92a	-6.4052	105a	0.8066	1.4
92a	-6.4052	106a	0.8712	3.14
92a	-6.4052	107a	0.9559	1.75
93a	-6.1422	104a	0.7408	1.71
93a	-6.1422	106a	0.8712	23.94
93a	-6.1422	107a	0.9559	4.85
93a	-6.1422	108a	1.0326	24.35

61 singlet∆E (eV): 6.41Osc. strength : 3.43E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.7317	99a	0.1200	3.37
89a	-6.7317	105a	0.8066	2.04
89a	-6.7317	107a	0.9559	5
90a	-6.7141	101a	0.3296	1.61
90a	-6.7141	104a	0.7408	1.31
90a	-6.7141	105a	0.8066	2.19
90a	-6.7141	108a	1.0326	5.4
91a	-6.6627	100a	0.2306	1.58
91a	-6.6627	101a	0.3296	33.83
91a	-6.6627	102a	0.3870	4.57

62 singlet∆E (eV): 6.42Osc. strength : 1.35E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3970	98a	-0.1354	7.17
88a	-7.2176	99a	0.1200	3
89a	-6.7317	101a	0.3296	1.51
89a	-6.7317	104a	0.7408	1.13
89a	-6.7317	107a	0.9559	1.4
90a	-6.7141	101a	0.3296	1.28
91a	-6.6627	101a	0.3296	1.01
91a	-6.6627	102a	0.3870	2.91
92a	-6.4052	103a	0.6673	5.41
92a	-6.4052	104a	0.7408	1.4

Warning: Σc²_i < 50 %

63 singlet∆E (eV): 6.43Osc. strength : 1.87E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.7317	98a	-0.1354	1.82
89a	-6.7317	101a	0.3296	3.35
89a	-6.7317	104a	0.7408	6.08
89a	-6.7317	105a	0.8066	1.37
89a	-6.7317	106a	0.8712	3
89a	-6.7317	108a	1.0326	10.66
90a	-6.7141	100a	0.2306	24.59
90a	-6.7141	101a	0.3296	4.97
90a	-6.7141	102a	0.3870	4.38
90a	-6.7141	104a	0.7408	1.75

64 singlet∆E (eV): 6.44Osc. strength : 4.57E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.7317	100a	0.2306	42.48
89a	-6.7317	101a	0.3296	2.11
89a	-6.7317	102a	0.3870	1.52
89a	-6.7317	104a	0.7408	2.38
89a	-6.7317	105a	0.8066	3.61
89a	-6.7317	107a	0.9559	9.1
90a	-6.7141	98a	-0.1354	1.72
90a	-6.7141	102a	0.3870	1.47
90a	-6.7141	104a	0.7408	2.47
90a	-6.7141	105a	0.8066	1.44

65 singlet∆E (eV): 6.45Osc. strength : 8.03E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.0736	95a	-0.9251	1.46
88a	-7.2176	98a	-0.1354	3.51
89a	-6.7317	100a	0.2306	3.21
89a	-6.7317	101a	0.3296	11.85
89a	-6.7317	102a	0.3870	3.08
89a	-6.7317	103a	0.6673	1.95
90a	-6.7141	100a	0.2306	11.77
90a	-6.7141	101a	0.3296	9.71
90a	-6.7141	102a	0.3870	2.69
91a	-6.6627	100a	0.2306	1.5

66 singlet∆E (eV): 6.46Osc. strength : 8.15E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.4738	94a	-1.1147	3.79
86a	-8.0736	94a	-1.1147	1.25
87a	-7.3970	98a	-0.1354	5.09
88a	-7.2176	99a	0.1200	1.55
89a	-6.7317	101a	0.3296	5.94
89a	-6.7317	104a	0.7408	1.51
90a	-6.7141	100a	0.2306	10.62
90a	-6.7141	101a	0.3296	10.58
90a	-6.7141	102a	0.3870	1.59
91a	-6.6627	101a	0.3296	2.26

Warning: Σc²_i < 50 %

67 singlet∆E (eV): 6.49Osc. strength : 2.59E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	95a	-0.9251	2.19
83a	-8.4738	94a	-1.1147	15.44
84a	-8.3926	94a	-1.1147	2.27
84a	-8.3926	95a	-0.9251	1.15
86a	-8.0736	94a	-1.1147	4.31
86a	-8.0736	95a	-0.9251	32.85
86a	-8.0736	96a	-0.6836	2.93
89a	-6.7317	100a	0.2306	3.6
89a	-6.7317	101a	0.3296	2.73
90a	-6.7141	100a	0.2306	1.17

68 singlet∆E (eV): 6.49Osc. strength : 5.22E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.4738	94a	-1.1147	5.74
86a	-8.0736	94a	-1.1147	1.38
86a	-8.0736	95a	-0.9251	6.99
86a	-8.0736	96a	-0.6836	1.02
89a	-6.7317	99a	0.1200	1.22
89a	-6.7317	100a	0.2306	11.16
89a	-6.7317	101a	0.3296	14.1
89a	-6.7317	102a	0.3870	7.41
90a	-6.7141	100a	0.2306	10.98
90a	-6.7141	101a	0.3296	5.49

69 singlet∆E (eV): 6.49Osc. strength : 6.65E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	95a	-0.9251	1.02
83a	-8.4738	94a	-1.1147	4.72
84a	-8.3926	94a	-1.1147	2.58
86a	-8.0736	95a	-0.9251	4.39
87a	-7.3970	98a	-0.1354	5.18
88a	-7.2176	99a	0.1200	2.01
89a	-6.7317	100a	0.2306	2.05
89a	-6.7317	101a	0.3296	1.25
91a	-6.6627	102a	0.3870	5.34
91a	-6.6627	105a	0.8066	1.2

Warning: Σc²_i < 50 %

70 singlet∆E (eV): 6.50Osc. strength : 3.57E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	95a	-0.9251	2.46
83a	-8.4738	94a	-1.1147	13.67
84a	-8.3926	94a	-1.1147	10.43
86a	-8.0736	95a	-0.9251	34.2
86a	-8.0736	96a	-0.6836	4.72
87a	-7.3970	97a	-0.5638	1.1
90a	-6.7141	100a	0.2306	2.12
91a	-6.6627	101a	0.3296	1.39
91a	-6.6627	103a	0.6673	1.43
92a	-6.4052	103a	0.6673	7.13

71 singlet∆E (eV): 6.52Osc. strength : 4.82E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.4738	94a	-1.1147	2.2
84a	-8.3926	94a	-1.1147	1.03
89a	-6.7317	101a	0.3296	3.6
89a	-6.7317	102a	0.3870	2.24
90a	-6.7141	104a	0.7408	1.01
91a	-6.6627	101a	0.3296	7.87
91a	-6.6627	102a	0.3870	6.01
92a	-6.4052	103a	0.6673	7.04
92a	-6.4052	104a	0.7408	32.56
92a	-6.4052	105a	0.8066	2.15

72 singlet∆E (eV): 6.57Osc. strength : 1.01E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.7317	99a	0.1200	1.52
89a	-6.7317	101a	0.3296	7.65
89a	-6.7317	102a	0.3870	5.94
89a	-6.7317	104a	0.7408	1.28
89a	-6.7317	107a	0.9559	2.81
90a	-6.7141	99a	0.1200	1.6
90a	-6.7141	101a	0.3296	26.66
90a	-6.7141	102a	0.3870	31.51
90a	-6.7141	104a	0.7408	2.34
90a	-6.7141	105a	0.8066	1.39

73 singlet∆E (eV): 6.58Osc. strength : 4.59E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.7141	101a	0.3296	1.29
90a	-6.7141	102a	0.3870	2.47
91a	-6.6627	101a	0.3296	1.07
91a	-6.6627	104a	0.7408	1.64
92a	-6.4052	102a	0.3870	3.19
92a	-6.4052	103a	0.6673	19.36
92a	-6.4052	105a	0.8066	22.75
92a	-6.4052	106a	0.8712	18.35
92a	-6.4052	107a	0.9559	7.39
92a	-6.4052	108a	1.0326	2.46

74 singlet∆E (eV): 6.59Osc. strength : 4.55E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.7317	99a	0.1200	1.06
89a	-6.7317	100a	0.2306	2.79
89a	-6.7317	101a	0.3296	13.54
89a	-6.7317	102a	0.3870	39.01
89a	-6.7317	106a	0.8712	3.1
89a	-6.7317	110a	1.2686	1.26
90a	-6.7141	99a	0.1200	1.56
90a	-6.7141	100a	0.2306	1.05
90a	-6.7141	101a	0.3296	2.34
90a	-6.7141	102a	0.3870	10.7

75 singlet∆E (eV): 6.61Osc. strength : 6.04E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.0736	96a	-0.6836	1.86
88a	-7.2176	100a	0.2306	1.18
88a	-7.2176	101a	0.3296	1.69
88a	-7.2176	102a	0.3870	1.91
89a	-6.7317	102a	0.3870	4.75
91a	-6.6627	102a	0.3870	1.81
91a	-6.6627	103a	0.6673	6.27
91a	-6.6627	104a	0.7408	1.15
92a	-6.4052	103a	0.6673	1.89
92a	-6.4052	104a	0.7408	10.84

Warning: Σc²_i < 50 %

76 singlet∆E (eV): 6.61Osc. strength : 5.61E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.3926	95a	-0.9251	1.07
86a	-8.0736	95a	-0.9251	8.36
86a	-8.0736	96a	-0.6836	77.04
86a	-8.0736	97a	-0.5638	2.74
92a	-6.4052	105a	0.8066	1.46

77 singlet∆E (eV): 6.66Osc. strength : 1.04E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	94a	-1.1147	5.11
84a	-8.3926	94a	-1.1147	1.09
84a	-8.3926	95a	-0.9251	4.23
85a	-8.3459	94a	-1.1147	9.62
85a	-8.3459	95a	-0.9251	23.68
85a	-8.3459	97a	-0.5638	3.6
86a	-8.0736	96a	-0.6836	2.98
87a	-7.3970	96a	-0.6836	1.13
89a	-6.7317	102a	0.3870	1.83
91a	-6.6627	102a	0.3870	1.29

78 singlet∆E (eV): 6.67Osc. strength : 1.20E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.4738	94a	-1.1147	2.1
85a	-8.3459	94a	-1.1147	12.79
85a	-8.3459	95a	-0.9251	28.75
85a	-8.3459	97a	-0.5638	2.17
86a	-8.0736	97a	-0.5638	9.08
90a	-6.7141	102a	0.3870	1.03
91a	-6.6627	102a	0.3870	1.04
91a	-6.6627	103a	0.6673	3.26
91a	-6.6627	104a	0.7408	1.91
93a	-6.1422	107a	0.9559	1.53

79 singlet∆E (eV): 6.69Osc. strength : 1.34E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.3926	94a	-1.1147	1.24
84a	-8.3926	95a	-0.9251	1.68
85a	-8.3459	95a	-0.9251	2.25
86a	-8.0736	97a	-0.5638	1.38
87a	-7.3970	98a	-0.1354	2.59
88a	-7.2176	100a	0.2306	2.72
88a	-7.2176	101a	0.3296	1.81
88a	-7.2176	102a	0.3870	1.02
91a	-6.6627	103a	0.6673	16.9
91a	-6.6627	105a	0.8066	3.23

Warning: Σc²_i < 50 %

80 singlet∆E (eV): 6.70Osc. strength : 1.09E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	94a	-1.1147	3.89
83a	-8.4738	94a	-1.1147	4.93
83a	-8.4738	97a	-0.5638	1.3
84a	-8.3926	94a	-1.1147	4.58
84a	-8.3926	95a	-0.9251	15.27
84a	-8.3926	97a	-0.5638	2
85a	-8.3459	95a	-0.9251	5.73
86a	-8.0736	95a	-0.9251	1.36
86a	-8.0736	97a	-0.5638	27.82
87a	-7.3970	96a	-0.6836	1.05

81 singlet∆E (eV): 6.72Osc. strength : 1.93E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.4738	94a	-1.1147	3.28
83a	-8.4738	95a	-0.9251	4.99
84a	-8.3926	94a	-1.1147	7.53
84a	-8.3926	95a	-0.9251	23.39
84a	-8.3926	97a	-0.5638	1.99
86a	-8.0736	96a	-0.6836	1.95
86a	-8.0736	97a	-0.5638	14.91
87a	-7.3970	98a	-0.1354	4.2
88a	-7.2176	99a	0.1200	4.04
88a	-7.2176	100a	0.2306	1.42

82 singlet∆E (eV): 6.72Osc. strength : 1.08E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	94a	-1.1147	1.94
83a	-8.4738	95a	-0.9251	3.36
84a	-8.3926	94a	-1.1147	2.5
84a	-8.3926	95a	-0.9251	6.09
85a	-8.3459	94a	-1.1147	1.03
86a	-8.0736	97a	-0.5638	14.35
87a	-7.3970	98a	-0.1354	12.17
88a	-7.2176	99a	0.1200	5.22
91a	-6.6627	103a	0.6673	6.16
91a	-6.6627	104a	0.7408	11.94

83 singlet∆E (eV): 6.74Osc. strength : 7.10E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.0736	97a	-0.5638	8.71
87a	-7.3970	98a	-0.1354	4.18
87a	-7.3970	99a	0.1200	1.75
88a	-7.2176	98a	-0.1354	1.39
88a	-7.2176	99a	0.1200	20.18
88a	-7.2176	100a	0.2306	7.5
88a	-7.2176	107a	0.9559	1.28
91a	-6.6627	103a	0.6673	2.46
91a	-6.6627	104a	0.7408	3.77
92a	-6.4052	105a	0.8066	6.43

84 singlet∆E (eV): 6.75Osc. strength : 4.67E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	94a	-1.1147	1.47
83a	-8.4738	94a	-1.1147	1.47
83a	-8.4738	95a	-0.9251	2.24
84a	-8.3926	95a	-0.9251	1.98
86a	-8.0736	97a	-0.5638	3.72
87a	-7.3970	99a	0.1200	1.2
88a	-7.2176	99a	0.1200	4.77
88a	-7.2176	100a	0.2306	1.16
91a	-6.6627	106a	0.8712	2.26
91a	-6.6627	107a	0.9559	2.42

Warning: Σc²_i < 50 %

85 singlet∆E (eV): 6.77Osc. strength : 8.76E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	94a	-1.1147	2.44
83a	-8.4738	95a	-0.9251	1.03
86a	-8.0736	97a	-0.5638	1.92
86a	-8.0736	100a	0.2306	1.87
87a	-7.3970	98a	-0.1354	5.14
87a	-7.3970	99a	0.1200	2.84
88a	-7.2176	100a	0.2306	10.11
88a	-7.2176	101a	0.3296	1.05
88a	-7.2176	102a	0.3870	1.29
91a	-6.6627	103a	0.6673	1.39

Warning: Σc²_i < 50 %

86 singlet∆E (eV): 6.80Osc. strength : 7.53E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	94a	-1.1147	7.51
83a	-8.4738	96a	-0.6836	1.24
88a	-7.2176	99a	0.1200	5.06
89a	-6.7317	103a	0.6673	8.48
89a	-6.7317	105a	0.8066	1.42
89a	-6.7317	106a	0.8712	1.34
90a	-6.7141	100a	0.2306	1.31
90a	-6.7141	101a	0.3296	5.1
90a	-6.7141	102a	0.3870	1.98
90a	-6.7141	103a	0.6673	8.46

Warning: Σc²_i < 50 %

87 singlet∆E (eV): 6.80Osc. strength : 4.26E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	94a	-1.1147	21.17
83a	-8.4738	94a	-1.1147	1.11
83a	-8.4738	95a	-0.9251	2.75
85a	-8.3459	94a	-1.1147	1.63
86a	-8.0736	97a	-0.5638	3.4
87a	-7.3970	96a	-0.6836	2.32
88a	-7.2176	97a	-0.5638	1.34
88a	-7.2176	99a	0.1200	3.15
89a	-6.7317	103a	0.6673	1.84
90a	-6.7141	101a	0.3296	1.2

Warning: Σc²_i < 50 %

88 singlet∆E (eV): 6.81Osc. strength : 2.08E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	94a	-1.1147	3.75
87a	-7.3970	99a	0.1200	7.36
87a	-7.3970	100a	0.2306	2.96
88a	-7.2176	98a	-0.1354	1.25
88a	-7.2176	100a	0.2306	41.49
88a	-7.2176	102a	0.3870	1.82
91a	-6.6627	104a	0.7408	6.14
91a	-6.6627	105a	0.8066	1.62
91a	-6.6627	106a	0.8712	3.71
92a	-6.4052	107a	0.9559	1.52

89 singlet∆E (eV): 6.82Osc. strength : 1.76E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	94a	-1.1147	1.81
87a	-7.3970	98a	-0.1354	2.25
87a	-7.3970	99a	0.1200	2.39
88a	-7.2176	99a	0.1200	4.76
88a	-7.2176	100a	0.2306	13.27
88a	-7.2176	103a	0.6673	1.21
89a	-6.7317	101a	0.3296	5.15
89a	-6.7317	102a	0.3870	1.5
89a	-6.7317	103a	0.6673	1.15
89a	-6.7317	104a	0.7408	1.35

Warning: Σc²_i < 50 %

90 singlet∆E (eV): 6.83Osc. strength : 3.40E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	94a	-1.1147	6.3
83a	-8.4738	95a	-0.9251	4.47
83a	-8.4738	96a	-0.6836	3.02
87a	-7.3970	99a	0.1200	1.41
87a	-7.3970	100a	0.2306	5.13
87a	-7.3970	102a	0.3870	1.4
88a	-7.2176	99a	0.1200	3.02
88a	-7.2176	100a	0.2306	4.36
88a	-7.2176	101a	0.3296	1.4
88a	-7.2176	103a	0.6673	1.35

Warning: Σc²_i < 50 %

91 singlet∆E (eV): 6.84Osc. strength : 7.43E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.4738	95a	-0.9251	3.74
83a	-8.4738	96a	-0.6836	1.64
86a	-8.0736	100a	0.2306	1.42
87a	-7.3970	99a	0.1200	16.75
87a	-7.3970	100a	0.2306	4.37
88a	-7.2176	98a	-0.1354	2.98
88a	-7.2176	99a	0.1200	2.64
88a	-7.2176	102a	0.3870	1.33
88a	-7.2176	103a	0.6673	2.23
89a	-6.7317	104a	0.7408	1.88

Warning: Σc²_i < 50 %

92 singlet∆E (eV): 6.85Osc. strength : 1.24E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	94a	-1.1147	8.35
83a	-8.4738	95a	-0.9251	8.29
83a	-8.4738	96a	-0.6836	1.47
84a	-8.3926	95a	-0.9251	1.95
86a	-8.0736	97a	-0.5638	2.63
86a	-8.0736	100a	0.2306	3.8
87a	-7.3970	99a	0.1200	4.76
87a	-7.3970	100a	0.2306	12.57
90a	-6.7141	103a	0.6673	2.77
91a	-6.6627	100a	0.2306	1.03

Warning: Σc²_i < 50 %

93 singlet∆E (eV): 6.86Osc. strength : 1.47E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	94a	-1.1147	5.68
83a	-8.4738	95a	-0.9251	18.5
83a	-8.4738	96a	-0.6836	2.41
84a	-8.3926	95a	-0.9251	2.47
87a	-7.3970	99a	0.1200	1.33
87a	-7.3970	100a	0.2306	2.23
88a	-7.2176	101a	0.3296	1.4
89a	-6.7317	103a	0.6673	12.41
89a	-6.7317	108a	1.0326	1.28
90a	-6.7141	101a	0.3296	1.2

Warning: Σc²_i < 50 %

94 singlet∆E (eV): 6.86Osc. strength : 1.29E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.4738	95a	-0.9251	4.42
87a	-7.3970	99a	0.1200	11.14
87a	-7.3970	100a	0.2306	3.47
88a	-7.2176	99a	0.1200	1.1
89a	-6.7317	101a	0.3296	2.23
89a	-6.7317	103a	0.6673	6.84
89a	-6.7317	104a	0.7408	2.81
89a	-6.7317	105a	0.8066	1.16
90a	-6.7141	104a	0.7408	10.26
90a	-6.7141	108a	1.0326	1.25

Warning: Σc²_i < 50 %

95 singlet∆E (eV): 6.89Osc. strength : 3.55E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	95a	-0.9251	2.69
83a	-8.4738	95a	-0.9251	6.01
83a	-8.4738	96a	-0.6836	1.21
84a	-8.3926	96a	-0.6836	1.79
85a	-8.3459	96a	-0.6836	1.08
86a	-8.0736	97a	-0.5638	2.01
86a	-8.0736	98a	-0.1354	1.09
86a	-8.0736	100a	0.2306	5.4
87a	-7.3970	99a	0.1200	3.78
87a	-7.3970	100a	0.2306	1.31

Warning: Σc²_i < 50 %

96 singlet∆E (eV): 6.90Osc. strength : 6.58E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	95a	-0.9251	4.19
83a	-8.4738	95a	-0.9251	3.65
84a	-8.3926	96a	-0.6836	1.53
85a	-8.3459	96a	-0.6836	4.05
85a	-8.3459	97a	-0.5638	2.07
88a	-7.2176	101a	0.3296	2.83
89a	-6.7317	99a	0.1200	1.29
89a	-6.7317	103a	0.6673	9.1
89a	-6.7317	104a	0.7408	14.83
89a	-6.7317	105a	0.8066	1.36

Warning: Σc²_i < 50 %

97 singlet∆E (eV): 6.90Osc. strength : 2.89E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3970	100a	0.2306	4.25
89a	-6.7317	99a	0.1200	1.12
89a	-6.7317	101a	0.3296	1.47
89a	-6.7317	102a	0.3870	1.12
89a	-6.7317	104a	0.7408	8.87
89a	-6.7317	106a	0.8712	1.34
89a	-6.7317	108a	1.0326	1.08
90a	-6.7141	101a	0.3296	3.53
90a	-6.7141	103a	0.6673	2.04
90a	-6.7141	104a	0.7408	24.23

Warning: Σc²_i < 50 %

98 singlet∆E (eV): 6.91Osc. strength : 4.77E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	94a	-1.1147	2.32
82a	-8.5633	95a	-0.9251	6.36
83a	-8.4738	96a	-0.6836	2.93
84a	-8.3926	97a	-0.5638	1.42
85a	-8.3459	94a	-1.1147	1.1
85a	-8.3459	95a	-0.9251	2.08
85a	-8.3459	96a	-0.6836	32.66
85a	-8.3459	97a	-0.5638	18.97
87a	-7.3970	100a	0.2306	2.85
88a	-7.2176	101a	0.3296	1.06

99 singlet∆E (eV): 6.91Osc. strength : 3.17E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.4738	96a	-0.6836	2.25
85a	-8.3459	96a	-0.6836	9.6
85a	-8.3459	97a	-0.5638	5.51
86a	-8.0736	100a	0.2306	2.19
87a	-7.3970	99a	0.1200	1.09
87a	-7.3970	100a	0.2306	12.57
88a	-7.2176	100a	0.2306	1.25
89a	-6.7317	104a	0.7408	2.21
91a	-6.6627	104a	0.7408	3.12
91a	-6.6627	105a	0.8066	8.01

Warning: Σc²_i < 50 %

100 singlet∆E (eV): 6.91Osc. strength : 9.41E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	95a	-0.9251	2.47
85a	-8.3459	96a	-0.6836	1.82
85a	-8.3459	97a	-0.5638	1.23
87a	-7.3970	99a	0.1200	6.31
87a	-7.3970	103a	0.6673	1.17
88a	-7.2176	101a	0.3296	16.59
88a	-7.2176	102a	0.3870	9.04
89a	-6.7317	103a	0.6673	3.51
89a	-6.7317	104a	0.7408	6.4
89a	-6.7317	108a	1.0326	5.17

101 singlet∆E (eV): 6.93Osc. strength : 1.55E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	95a	-0.9251	32.41
83a	-8.4738	94a	-1.1147	4.69
84a	-8.3926	94a	-1.1147	1.33
85a	-8.3459	96a	-0.6836	2.62
85a	-8.3459	97a	-0.5638	1.33
87a	-7.3970	100a	0.2306	6.1
87a	-7.3970	101a	0.3296	3.04
87a	-7.3970	102a	0.3870	2.85
88a	-7.2176	102a	0.3870	2.17
88a	-7.2176	103a	0.6673	1.09

102 singlet∆E (eV): 6.93Osc. strength : 1.93E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	95a	-0.9251	5.26
87a	-7.3970	99a	0.1200	5.3
87a	-7.3970	100a	0.2306	19.2
87a	-7.3970	101a	0.3296	1.03
87a	-7.3970	102a	0.3870	1.37
88a	-7.2176	101a	0.3296	2.68
88a	-7.2176	103a	0.6673	1.56
88a	-7.2176	108a	1.0326	1.53
89a	-6.7317	104a	0.7408	1.61
89a	-6.7317	105a	0.8066	1.13

Warning: Σc²_i < 50 %

103 singlet∆E (eV): 6.95Osc. strength : 1.20E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	95a	-0.9251	20.5
83a	-8.4738	94a	-1.1147	2.35
83a	-8.4738	96a	-0.6836	3.38
84a	-8.3926	96a	-0.6836	1.86
87a	-7.3970	101a	0.3296	12.93
87a	-7.3970	102a	0.3870	4.8
88a	-7.2176	101a	0.3296	15.35
88a	-7.2176	103a	0.6673	3.09
91a	-6.6627	106a	0.8712	3.47
93a	-6.1422	111a	1.3213	1.89

104 singlet∆E (eV): 6.97Osc. strength : 1.92E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	97a	-0.5638	1.82
83a	-8.4738	95a	-0.9251	8.61
83a	-8.4738	96a	-0.6836	17.09
84a	-8.3926	95a	-0.9251	5.89
84a	-8.3926	96a	-0.6836	20.33
84a	-8.3926	97a	-0.5638	3.32
87a	-7.3970	101a	0.3296	5.43
87a	-7.3970	102a	0.3870	4.54
88a	-7.2176	103a	0.6673	1.1
89a	-6.7317	103a	0.6673	1.48

105 singlet∆E (eV): 6.98Osc. strength : 3.94E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.4738	96a	-0.6836	2.26
84a	-8.3926	96a	-0.6836	2.13
86a	-8.0736	100a	0.2306	4.06
87a	-7.3970	99a	0.1200	1.53
87a	-7.3970	100a	0.2306	5.57
87a	-7.3970	101a	0.3296	5.07
87a	-7.3970	102a	0.3870	1.88
88a	-7.2176	100a	0.2306	1.51
88a	-7.2176	101a	0.3296	1.55
88a	-7.2176	102a	0.3870	1.43

Warning: Σc²_i < 50 %

106 singlet∆E (eV): 6.98Osc. strength : 4.08E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	96a	-0.6836	1.06
83a	-8.4738	96a	-0.6836	2.95
83a	-8.4738	97a	-0.5638	1.57
84a	-8.3926	95a	-0.9251	1.11
84a	-8.3926	96a	-0.6836	7.04
84a	-8.3926	97a	-0.5638	20.75
87a	-7.3970	101a	0.3296	2.1
89a	-6.7317	102a	0.3870	3.14
89a	-6.7317	104a	0.7408	1.53
89a	-6.7317	105a	0.8066	1.04

Warning: Σc²_i < 50 %

107 singlet∆E (eV): 6.99Osc. strength : 3.97E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.4738	95a	-0.9251	2.79
83a	-8.4738	96a	-0.6836	9.56
83a	-8.4738	97a	-0.5638	4.83
84a	-8.3926	96a	-0.6836	2.26
84a	-8.3926	97a	-0.5638	14.18
89a	-6.7317	102a	0.3870	1.23
89a	-6.7317	107a	0.9559	2.13
89a	-6.7317	109a	1.0733	1.11
90a	-6.7141	102a	0.3870	1.02
90a	-6.7141	105a	0.8066	5.45

Warning: Σc²_i < 50 %

108 singlet∆E (eV): 6.99Osc. strength : 3.82E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.4738	95a	-0.9251	1.03
83a	-8.4738	96a	-0.6836	1.41
83a	-8.4738	97a	-0.5638	1.02
84a	-8.3926	97a	-0.5638	3.67
88a	-7.2176	102a	0.3870	1.45
89a	-6.7317	105a	0.8066	1.75
89a	-6.7317	109a	1.0733	1.99
89a	-6.7317	110a	1.2686	1.97
90a	-6.7141	105a	0.8066	5.67
90a	-6.7141	106a	0.8712	2.87

Warning: Σc²_i < 50 %

109 singlet∆E (eV): 7.00Osc. strength : 2.99E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.4738	96a	-0.6836	11.46
83a	-8.4738	97a	-0.5638	1.81
84a	-8.3926	97a	-0.5638	7.64
87a	-7.3970	101a	0.3296	1.11
89a	-6.7317	105a	0.8066	14.12
89a	-6.7317	106a	0.8712	10.51
89a	-6.7317	107a	0.9559	5.35
89a	-6.7317	108a	1.0326	1.78
89a	-6.7317	112a	1.3796	3.65
90a	-6.7141	102a	0.3870	4.61

110 singlet∆E (eV): 7.01Osc. strength : 7.33E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.3926	96a	-0.6836	1.1
87a	-7.3970	99a	0.1200	1.43
87a	-7.3970	101a	0.3296	2.93
88a	-7.2176	102a	0.3870	1.56
88a	-7.2176	103a	0.6673	1.24
89a	-6.7317	105a	0.8066	1.42
89a	-6.7317	106a	0.8712	3.98
90a	-6.7141	104a	0.7408	1.69
90a	-6.7141	106a	0.8712	1.03
90a	-6.7141	109a	1.0733	1.47

Warning: Σc²_i < 50 %

111 singlet∆E (eV): 7.02Osc. strength : 4.62E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	95a	-0.9251	2.11
86a	-8.0736	100a	0.2306	1.05
88a	-7.2176	101a	0.3296	3.47
88a	-7.2176	102a	0.3870	4.8
89a	-6.7317	105a	0.8066	1.2
89a	-6.7317	106a	0.8712	2.66
89a	-6.7317	110a	1.2686	1.38
90a	-6.7141	105a	0.8066	1.81
90a	-6.7141	106a	0.8712	1.68
91a	-6.6627	105a	0.8066	1.33

Warning: Σc²_i < 50 %

112 singlet∆E (eV): 7.04Osc. strength : 5.07E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	96a	-0.6836	2.45
83a	-8.4738	96a	-0.6836	2.06
83a	-8.4738	97a	-0.5638	1.63
84a	-8.3926	96a	-0.6836	1.39
87a	-7.3970	99a	0.1200	2.61
87a	-7.3970	101a	0.3296	4.08
87a	-7.3970	105a	0.8066	1.11
88a	-7.2176	101a	0.3296	15.28
88a	-7.2176	102a	0.3870	27.03
89a	-6.7317	109a	1.0733	2.39

113 singlet∆E (eV): 7.06Osc. strength : 2.92E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	95a	-0.9251	1.32
82a	-8.5633	96a	-0.6836	12.06
83a	-8.4738	97a	-0.5638	6.59
84a	-8.3926	97a	-0.5638	1.28
87a	-7.3970	102a	0.3870	1.88
88a	-7.2176	105a	0.8066	1.86
88a	-7.2176	107a	0.9559	1.18
89a	-6.7317	105a	0.8066	2.16
90a	-6.7141	103a	0.6673	1.85
90a	-6.7141	109a	1.0733	9.2

Warning: Σc²_i < 50 %

114 singlet∆E (eV): 7.06Osc. strength : 1.40E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	96a	-0.6836	13.16
83a	-8.4738	96a	-0.6836	1.11
83a	-8.4738	97a	-0.5638	3.51
87a	-7.3970	99a	0.1200	1.3
87a	-7.3970	102a	0.3870	1.68
88a	-7.2176	101a	0.3296	5.3
88a	-7.2176	102a	0.3870	7.44
88a	-7.2176	105a	0.8066	1.02
88a	-7.2176	107a	0.9559	1.31
89a	-6.7317	105a	0.8066	1.37

Warning: Σc²_i < 50 %

115 singlet∆E (eV): 7.07Osc. strength : 3.02E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	96a	-0.6836	16.34
83a	-8.4738	97a	-0.5638	4.95
87a	-7.3970	102a	0.3870	2.26
89a	-6.7317	104a	0.7408	1.13
89a	-6.7317	105a	0.8066	2.36
89a	-6.7317	109a	1.0733	11.34
89a	-6.7317	113a	1.6778	1.34
90a	-6.7141	104a	0.7408	2.68
90a	-6.7141	105a	0.8066	9.89
90a	-6.7141	107a	0.9559	1.38

116 singlet∆E (eV): 7.10Osc. strength : 2.73E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	96a	-0.6836	2.49
87a	-7.3970	102a	0.3870	1.37
89a	-6.7317	102a	0.3870	1.27
89a	-6.7317	104a	0.7408	4.5
89a	-6.7317	105a	0.8066	2.42
89a	-6.7317	107a	0.9559	1.31
89a	-6.7317	109a	1.0733	41.75
89a	-6.7317	111a	1.3213	2.4
89a	-6.7317	113a	1.6778	1.42
89a	-6.7317	117a	1.9453	1.29

117 singlet∆E (eV): 7.10Osc. strength : 8.46E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	96a	-0.6836	2.88
89a	-6.7317	103a	0.6673	4.02
89a	-6.7317	104a	0.7408	8.46
89a	-6.7317	106a	0.8712	16.41
89a	-6.7317	109a	1.0733	1.96
90a	-6.7141	103a	0.6673	3.25
90a	-6.7141	104a	0.7408	11.78
90a	-6.7141	105a	0.8066	2.49
90a	-6.7141	106a	0.8712	36.32
90a	-6.7141	108a	1.0326	1.16

118 singlet∆E (eV): 7.11Osc. strength : 8.08E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	96a	-0.6836	2.56
83a	-8.4738	97a	-0.5638	16.63
84a	-8.3926	97a	-0.5638	4.16
87a	-7.3970	101a	0.3296	1.44
89a	-6.7317	105a	0.8066	1.91
89a	-6.7317	106a	0.8712	2.96
89a	-6.7317	107a	0.9559	1.03
90a	-6.7141	103a	0.6673	1.05
90a	-6.7141	104a	0.7408	1.9
91a	-6.6627	107a	0.9559	1.52

Warning: Σc²_i < 50 %

119 singlet∆E (eV): 7.12Osc. strength : 7.97E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	96a	-0.6836	29.79
82a	-8.5633	97a	-0.5638	1.8
83a	-8.4738	97a	-0.5638	28.07
84a	-8.3926	97a	-0.5638	7.96
87a	-7.3970	101a	0.3296	1.16
90a	-6.7141	106a	0.8712	2.17
92a	-6.4052	110a	1.2686	2.19
92a	-6.4052	111a	1.3213	1.8
92a	-6.4052	112a	1.3796	6.49
93a	-6.1422	113a	1.6778	1.54

120 singlet∆E (eV): 7.14Osc. strength : 8.83E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	96a	-0.6836	1.28
87a	-7.3970	101a	0.3296	1.7
87a	-7.3970	102a	0.3870	1.95
89a	-6.7317	109a	1.0733	1.52
90a	-6.7141	109a	1.0733	2.03
91a	-6.6627	106a	0.8712	1.86
91a	-6.6627	107a	0.9559	4.49
91a	-6.6627	109a	1.0733	2.72
91a	-6.6627	110a	1.2686	1.12
92a	-6.4052	108a	1.0326	5.08

Warning: Σc²_i < 50 %

121 singlet∆E (eV): 7.14Osc. strength : 8.62E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	96a	-0.6836	2.65
83a	-8.4738	97a	-0.5638	3.17
84a	-8.3926	97a	-0.5638	1.32
87a	-7.3970	101a	0.3296	6.93
87a	-7.3970	102a	0.3870	20.15
88a	-7.2176	104a	0.7408	1.98
89a	-6.7317	103a	0.6673	1.91
89a	-6.7317	105a	0.8066	3.92
89a	-6.7317	106a	0.8712	5.43
89a	-6.7317	107a	0.9559	1.04

Warning: Σc²_i < 50 %

122 singlet∆E (eV): 7.15Osc. strength : 3.87E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	96a	-0.6836	1.17
83a	-8.4738	97a	-0.5638	1.14
86a	-8.0736	98a	-0.1354	1.09
87a	-7.3970	101a	0.3296	7.54
87a	-7.3970	102a	0.3870	13.28
88a	-7.2176	104a	0.7408	1.5
89a	-6.7317	103a	0.6673	3.33
89a	-6.7317	105a	0.8066	15.14
89a	-6.7317	106a	0.8712	12.1
89a	-6.7317	107a	0.9559	4.41

123 singlet∆E (eV): 7.18Osc. strength : 5.98E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	97a	-0.5638	80.05
83a	-8.4738	96a	-0.6836	3.66
83a	-8.4738	97a	-0.5638	3.71
84a	-8.3926	97a	-0.5638	1.26

124 singlet∆E (eV): 7.19Osc. strength : 1.30E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	97a	-0.5638	1.88
86a	-8.0736	98a	-0.1354	2.37
87a	-7.3970	101a	0.3296	6.22
87a	-7.3970	102a	0.3870	1.01
88a	-7.2176	103a	0.6673	1.91
89a	-6.7317	109a	1.0733	1.15
91a	-6.6627	108a	1.0326	2.45
91a	-6.6627	109a	1.0733	2.57
91a	-6.6627	111a	1.3213	3.32
92a	-6.4052	110a	1.2686	3.04

Warning: Σc²_i < 50 %

125 singlet∆E (eV): 7.21Osc. strength : 2.14E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.0736	98a	-0.1354	52.73
86a	-8.0736	101a	0.3296	7.45
86a	-8.0736	102a	0.3870	3.75
87a	-7.3970	102a	0.3870	3.55
88a	-7.2176	101a	0.3296	1.48
88a	-7.2176	103a	0.6673	1.05
92a	-6.4052	113a	1.6778	1.66
93a	-6.1422	113a	1.6778	3.87
93a	-6.1422	114a	1.7523	9.77

126 singlet∆E (eV): 7.23Osc. strength : 8.39E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.0736	98a	-0.1354	9.77
86a	-8.0736	100a	0.2306	1.06
86a	-8.0736	101a	0.3296	1.2
86a	-8.0736	102a	0.3870	1.23
87a	-7.3970	102a	0.3870	6.4
88a	-7.2176	106a	0.8712	1.45
91a	-6.6627	109a	1.0733	1.56
91a	-6.6627	110a	1.2686	24.59
91a	-6.6627	112a	1.3796	4.22
92a	-6.4052	111a	1.3213	2.04

127 singlet∆E (eV): 7.25Osc. strength : 1.37E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	97a	-0.5638	1.11
86a	-8.0736	98a	-0.1354	2.52
86a	-8.0736	100a	0.2306	2.83
87a	-7.3970	101a	0.3296	2.51
87a	-7.3970	102a	0.3870	1.56
88a	-7.2176	103a	0.6673	1.26
91a	-6.6627	110a	1.2686	4.99
91a	-6.6627	111a	1.3213	1.44
92a	-6.4052	111a	1.3213	6.01
92a	-6.4052	112a	1.3796	1.4

Warning: Σc²_i < 50 %

128 singlet∆E (eV): 7.26Osc. strength : 5.00E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.3459	98a	-0.1354	1.05
86a	-8.0736	98a	-0.1354	2.05
87a	-7.3970	101a	0.3296	6.66
87a	-7.3970	105a	0.8066	1.09
87a	-7.3970	107a	0.9559	1.66
88a	-7.2176	103a	0.6673	19.76
89a	-6.7317	104a	0.7408	1.28
89a	-6.7317	105a	0.8066	1.95
89a	-6.7317	108a	1.0326	3.1
90a	-6.7141	104a	0.7408	3.35

Warning: Σc²_i < 50 %

129 singlet∆E (eV): 7.28Osc. strength : 3.24E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3970	99a	0.1200	1.08
87a	-7.3970	102a	0.3870	1.87
87a	-7.3970	103a	0.6673	1.86
88a	-7.2176	103a	0.6673	25.53
88a	-7.2176	104a	0.7408	4.39
88a	-7.2176	105a	0.8066	2.13
89a	-6.7317	104a	0.7408	2.95
89a	-6.7317	107a	0.9559	4.37
89a	-6.7317	108a	1.0326	2.03
90a	-6.7141	104a	0.7408	3.33

Warning: Σc²_i < 50 %

130 singlet∆E (eV): 7.28Osc. strength : 6.25E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3970	101a	0.3296	3.27
87a	-7.3970	102a	0.3870	2.82
88a	-7.2176	103a	0.6673	1.39
88a	-7.2176	104a	0.7408	4.54
88a	-7.2176	105a	0.8066	1.33
88a	-7.2176	108a	1.0326	1.68
89a	-6.7317	104a	0.7408	1.52
89a	-6.7317	107a	0.9559	2.8
89a	-6.7317	108a	1.0326	5.21
89a	-6.7317	110a	1.2686	1.27

Warning: Σc²_i < 50 %

131 singlet∆E (eV): 7.31Osc. strength : 1.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3970	101a	0.3296	1.18
87a	-7.3970	103a	0.6673	1.63
88a	-7.2176	103a	0.6673	1.46
88a	-7.2176	104a	0.7408	4.99
88a	-7.2176	105a	0.8066	4.2
89a	-6.7317	105a	0.8066	2.27
89a	-6.7317	106a	0.8712	1.79
89a	-6.7317	107a	0.9559	3.4
89a	-6.7317	108a	1.0326	1.24
90a	-6.7141	108a	1.0326	1.73

Warning: Σc²_i < 50 %

132 singlet∆E (eV): 7.32Osc. strength : 1.72E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-7.2176	104a	0.7408	1.47
88a	-7.2176	108a	1.0326	1.24
89a	-6.7317	105a	0.8066	6.77
89a	-6.7317	106a	0.8712	3.76
89a	-6.7317	107a	0.9559	18.08
89a	-6.7317	108a	1.0326	18.28
89a	-6.7317	110a	1.2686	2.11
89a	-6.7317	111a	1.3213	1.05
90a	-6.7141	105a	0.8066	3.46
90a	-6.7141	106a	0.8712	2.43

133 singlet∆E (eV): 7.35Osc. strength : 5.09E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.3459	98a	-0.1354	63.13
85a	-8.3459	99a	0.1200	1.94
85a	-8.3459	100a	0.2306	3.58
85a	-8.3459	101a	0.3296	2.18
85a	-8.3459	102a	0.3870	3.82
85a	-8.3459	105a	0.8066	1.45
87a	-7.3970	103a	0.6673	2.07
91a	-6.6627	111a	1.3213	1.47
91a	-6.6627	112a	1.3796	1.36
93a	-6.1422	116a	1.9106	1.84

134 singlet∆E (eV): 7.36Osc. strength : 9.80E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.3926	98a	-0.1354	1.27
85a	-8.3459	98a	-0.1354	1.35
87a	-7.3970	104a	0.7408	4.47
87a	-7.3970	105a	0.8066	1.3
87a	-7.3970	107a	0.9559	1.22
88a	-7.2176	101a	0.3296	1.06
88a	-7.2176	106a	0.8712	7.97
88a	-7.2176	107a	0.9559	7.51
88a	-7.2176	108a	1.0326	1.67
88a	-7.2176	109a	1.0733	4.34

Warning: Σc²_i < 50 %

135 singlet∆E (eV): 7.36Osc. strength : 1.12E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.3459	98a	-0.1354	1.54
87a	-7.3970	101a	0.3296	1.8
87a	-7.3970	107a	0.9559	1.67
87a	-7.3970	108a	1.0326	2.07
88a	-7.2176	105a	0.8066	5.43
88a	-7.2176	106a	0.8712	1.2
88a	-7.2176	107a	0.9559	4.39
88a	-7.2176	108a	1.0326	4.45
91a	-6.6627	107a	0.9559	4.38
91a	-6.6627	108a	1.0326	8.67

Warning: Σc²_i < 50 %

136 singlet∆E (eV): 7.37Osc. strength : 1.96E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.4738	98a	-0.1354	1.34
85a	-8.3459	98a	-0.1354	1.69
87a	-7.3970	103a	0.6673	10.52
87a	-7.3970	105a	0.8066	1.16
88a	-7.2176	103a	0.6673	1.32
88a	-7.2176	104a	0.7408	3.34
88a	-7.2176	105a	0.8066	2.28
88a	-7.2176	106a	0.8712	6.72
89a	-6.7317	106a	0.8712	1.8
89a	-6.7317	107a	0.9559	4.33

Warning: Σc²_i < 50 %

137 singlet∆E (eV): 7.38Osc. strength : 1.15E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.3926	98a	-0.1354	2.81
85a	-8.3459	98a	-0.1354	1.36
87a	-7.3970	103a	0.6673	16.09
87a	-7.3970	104a	0.7408	3.61
88a	-7.2176	104a	0.7408	13.27
88a	-7.2176	105a	0.8066	3.14
88a	-7.2176	106a	0.8712	2.28
88a	-7.2176	107a	0.9559	3.92
88a	-7.2176	108a	1.0326	1.18
88a	-7.2176	109a	1.0733	1.32

Warning: Σc²_i < 50 %

138 singlet∆E (eV): 7.39Osc. strength : 2.37E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3970	104a	0.7408	1.98
88a	-7.2176	103a	0.6673	1.59
88a	-7.2176	104a	0.7408	1.8
88a	-7.2176	109a	1.0733	5.23
89a	-6.7317	104a	0.7408	1.99
89a	-6.7317	106a	0.8712	3.21
89a	-6.7317	110a	1.2686	2.23
89a	-6.7317	111a	1.3213	7.77
89a	-6.7317	112a	1.3796	7.17
90a	-6.7141	104a	0.7408	1.02

Warning: Σc²_i < 50 %

139 singlet∆E (eV): 7.39Osc. strength : 8.69E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.3926	98a	-0.1354	1.41
87a	-7.3970	101a	0.3296	3.51
88a	-7.2176	103a	0.6673	5.56
88a	-7.2176	104a	0.7408	17.83
88a	-7.2176	105a	0.8066	3.95
88a	-7.2176	109a	1.0733	2.35
89a	-6.7317	111a	1.3213	2.81
91a	-6.6627	111a	1.3213	5.78
91a	-6.6627	112a	1.3796	1.27
92a	-6.4052	113a	1.6778	1.26

Warning: Σc²_i < 50 %

140 singlet∆E (eV): 7.41Osc. strength : 4.58E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.3926	98a	-0.1354	2.39
85a	-8.3459	98a	-0.1354	3.11
87a	-7.3970	103a	0.6673	1.12
87a	-7.3970	105a	0.8066	1.9
87a	-7.3970	107a	0.9559	3.8
88a	-7.2176	108a	1.0326	12.36
89a	-6.7317	110a	1.2686	1.95
90a	-6.7141	106a	0.8712	1.45
90a	-6.7141	110a	1.2686	6.48
90a	-6.7141	111a	1.3213	1.01

Warning: Σc²_i < 50 %

141 singlet∆E (eV): 7.42Osc. strength : 1.67E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	99a	0.1200	3.98
83a	-8.4738	98a	-0.1354	3.25
84a	-8.3926	98a	-0.1354	47.1
84a	-8.3926	99a	0.1200	1.08
86a	-8.0736	101a	0.3296	1.92
88a	-7.2176	102a	0.3870	1.27
88a	-7.2176	104a	0.7408	1.38
88a	-7.2176	105a	0.8066	1.64
88a	-7.2176	109a	1.0733	1.61
89a	-6.7317	112a	1.3796	1.11

142 singlet∆E (eV): 7.43Osc. strength : 7.22E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.4738	98a	-0.1354	1.94
87a	-7.3970	104a	0.7408	2.2
87a	-7.3970	105a	0.8066	1.01
87a	-7.3970	106a	0.8712	3.17
87a	-7.3970	107a	0.9559	2.8
88a	-7.2176	102a	0.3870	1.83
88a	-7.2176	105a	0.8066	6.82
88a	-7.2176	108a	1.0326	2.66
88a	-7.2176	109a	1.0733	2.81
88a	-7.2176	110a	1.2686	3.55

Warning: Σc²_i < 50 %

143 singlet∆E (eV): 7.44Osc. strength : 5.52E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.4738	98a	-0.1354	1.14
84a	-8.3926	98a	-0.1354	12.93
87a	-7.3970	103a	0.6673	6.66
87a	-7.3970	105a	0.8066	2.72
88a	-7.2176	103a	0.6673	1.04
88a	-7.2176	104a	0.7408	9.63
88a	-7.2176	105a	0.8066	4.96
88a	-7.2176	106a	0.8712	4.71
88a	-7.2176	108a	1.0326	1.87
88a	-7.2176	109a	1.0733	3.26

Warning: Σc²_i < 50 %

144 singlet∆E (eV): 7.45Osc. strength : 7.25E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.4738	98a	-0.1354	2.25
88a	-7.2176	105a	0.8066	5.32
88a	-7.2176	106a	0.8712	1.18
88a	-7.2176	108a	1.0326	1.7
89a	-6.7317	110a	1.2686	12.18
89a	-6.7317	111a	1.3213	8.89
90a	-6.7141	107a	0.9559	1.84
90a	-6.7141	110a	1.2686	5.73
91a	-6.6627	110a	1.2686	7.47
91a	-6.6627	111a	1.3213	2.91

Warning: Σc²_i < 50 %

145 singlet∆E (eV): 7.46Osc. strength : 4.39E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3970	103a	0.6673	7.85
87a	-7.3970	104a	0.7408	10.07
87a	-7.3970	107a	0.9559	1.44
87a	-7.3970	108a	1.0326	5.07
88a	-7.2176	103a	0.6673	1.49
88a	-7.2176	104a	0.7408	3.43
88a	-7.2176	105a	0.8066	5.05
88a	-7.2176	109a	1.0733	5.97
89a	-6.7317	110a	1.2686	1.03
90a	-6.7141	110a	1.2686	6.39

Warning: Σc²_i < 50 %

146 singlet∆E (eV): 7.48Osc. strength : 7.38E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.4738	98a	-0.1354	5.13
84a	-8.3926	98a	-0.1354	3.48
87a	-7.3970	102a	0.3870	2.17
87a	-7.3970	103a	0.6673	7.14
87a	-7.3970	105a	0.8066	1.81
87a	-7.3970	108a	1.0326	6.87
87a	-7.3970	109a	1.0733	3.52
87a	-7.3970	110a	1.2686	2.71
88a	-7.2176	105a	0.8066	2.3
88a	-7.2176	106a	0.8712	4.72

Warning: Σc²_i < 50 %

147 singlet∆E (eV): 7.48Osc. strength : 7.12E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	99a	0.1200	2.53
83a	-8.4738	98a	-0.1354	38.55
84a	-8.3926	98a	-0.1354	5.06
84a	-8.3926	99a	0.1200	3.41
84a	-8.3926	101a	0.3296	1.52
86a	-8.0736	101a	0.3296	3.87
86a	-8.0736	102a	0.3870	2.26
87a	-7.3970	103a	0.6673	2.98
87a	-7.3970	104a	0.7408	2.82
87a	-7.3970	108a	1.0326	1

148 singlet∆E (eV): 7.49Osc. strength : 3.14E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	98a	-0.1354	20.66
83a	-8.4738	99a	0.1200	4.98
84a	-8.3926	99a	0.1200	2.72
86a	-8.0736	99a	0.1200	4.83
87a	-7.3970	104a	0.7408	11.69
88a	-7.2176	104a	0.7408	1.14
88a	-7.2176	106a	0.8712	2.25
88a	-7.2176	108a	1.0326	4.11
89a	-6.7317	111a	1.3213	3.24
90a	-6.7141	111a	1.3213	6.67

149 singlet∆E (eV): 7.50Osc. strength : 2.51E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	98a	-0.1354	1.43
83a	-8.4738	98a	-0.1354	4.81
87a	-7.3970	102a	0.3870	1.66
87a	-7.3970	103a	0.6673	3.33
87a	-7.3970	104a	0.7408	2.37
87a	-7.3970	106a	0.8712	3.92
87a	-7.3970	109a	1.0733	3.17
87a	-7.3970	110a	1.2686	1.32
88a	-7.2176	105a	0.8066	4.88
88a	-7.2176	106a	0.8712	2.13

Warning: Σc²_i < 50 %

150 singlet∆E (eV): 7.51Osc. strength : 6.25E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	98a	-0.1354	1.57
88a	-7.2176	105a	0.8066	2.44
89a	-6.7317	108a	1.0326	1.76
89a	-6.7317	111a	1.3213	6.38
90a	-6.7141	111a	1.3213	14.61
90a	-6.7141	112a	1.3796	1.52
91a	-6.6627	112a	1.3796	2.71
92a	-6.4052	114a	1.7523	13.49
92a	-6.4052	115a	1.8022	18.62
92a	-6.4052	116a	1.9106	3.67

151 singlet∆E (eV): 7.51Osc. strength : 4.96E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	98a	-0.1354	27.02
83a	-8.4738	98a	-0.1354	3.39
83a	-8.4738	99a	0.1200	5.73
84a	-8.3926	99a	0.1200	2.43
86a	-8.0736	99a	0.1200	9.1
87a	-7.3970	102a	0.3870	1.04
87a	-7.3970	104a	0.7408	14.25
88a	-7.2176	103a	0.6673	1.58
88a	-7.2176	108a	1.0326	4.65
90a	-6.7141	111a	1.3213	1.4

152 singlet∆E (eV): 7.53Osc. strength : 4.27E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3970	103a	0.6673	3.8
87a	-7.3970	104a	0.7408	1.63
87a	-7.3970	105a	0.8066	4.06
87a	-7.3970	106a	0.8712	1.32
87a	-7.3970	108a	1.0326	2.34
87a	-7.3970	111a	1.3213	1.05
88a	-7.2176	104a	0.7408	1.12
88a	-7.2176	105a	0.8066	7.8
88a	-7.2176	108a	1.0326	2.48
88a	-7.2176	109a	1.0733	16.66

Warning: Σc²_i < 50 %

153 singlet∆E (eV): 7.54Osc. strength : 3.71E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.4738	98a	-0.1354	1.72
89a	-6.7317	106a	0.8712	1.63
89a	-6.7317	108a	1.0326	6.77
89a	-6.7317	109a	1.0733	1.13
89a	-6.7317	110a	1.2686	6.21
89a	-6.7317	111a	1.3213	12.75
89a	-6.7317	112a	1.3796	18.41
89a	-6.7317	113a	1.6778	1.44
89a	-6.7317	114a	1.7523	1.88
90a	-6.7141	108a	1.0326	4.01

154 singlet∆E (eV): 7.56Osc. strength : 4.92E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.0736	101a	0.3296	1.15
87a	-7.3970	103a	0.6673	4.57
87a	-7.3970	104a	0.7408	1.74
87a	-7.3970	105a	0.8066	1.42
88a	-7.2176	104a	0.7408	1.72
88a	-7.2176	105a	0.8066	2.03
88a	-7.2176	106a	0.8712	16.12
88a	-7.2176	109a	1.0733	1.61
91a	-6.6627	110a	1.2686	1.49
91a	-6.6627	111a	1.3213	3.37

Warning: Σc²_i < 50 %

155 singlet∆E (eV): 7.57Osc. strength : 4.66E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.0736	98a	-0.1354	1.08
86a	-8.0736	101a	0.3296	1.29
87a	-7.3970	103a	0.6673	1.49
87a	-7.3970	104a	0.7408	3.57
87a	-7.3970	105a	0.8066	10.43
87a	-7.3970	108a	1.0326	2.63
88a	-7.2176	102a	0.3870	1.36
88a	-7.2176	104a	0.7408	1.55
88a	-7.2176	105a	0.8066	3.11
88a	-7.2176	106a	0.8712	19.87

Warning: Σc²_i < 50 %

156 singlet∆E (eV): 7.60Osc. strength : 7.33E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3970	106a	0.8712	1.06
87a	-7.3970	109a	1.0733	1.19
89a	-6.7317	107a	0.9559	1.05
89a	-6.7317	109a	1.0733	1.19
89a	-6.7317	110a	1.2686	1.31
89a	-6.7317	111a	1.3213	1.61
89a	-6.7317	112a	1.3796	15.25
89a	-6.7317	113a	1.6778	1.33
89a	-6.7317	114a	1.7523	2.09
89a	-6.7317	115a	1.8022	1.18

Warning: Σc²_i < 50 %

157 singlet∆E (eV): 7.61Osc. strength : 1.60E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	98a	-0.1354	1.65
83a	-8.4738	100a	0.2306	1.76
84a	-8.3926	99a	0.1200	1.05
84a	-8.3926	100a	0.2306	2.17
86a	-8.0736	99a	0.1200	9
87a	-7.3970	104a	0.7408	2.37
87a	-7.3970	105a	0.8066	6.46
87a	-7.3970	106a	0.8712	14.4
87a	-7.3970	108a	1.0326	1.99
87a	-7.3970	109a	1.0733	5.1

Warning: Σc²_i < 50 %

158 singlet∆E (eV): 7.62Osc. strength : 4.79E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.3926	100a	0.2306	1.95
86a	-8.0736	99a	0.1200	10.02
87a	-7.3970	104a	0.7408	1.68
87a	-7.3970	109a	1.0733	1.53
88a	-7.2176	109a	1.0733	7.24
91a	-6.6627	115a	1.8022	1.13
92a	-6.4052	115a	1.8022	1.68
92a	-6.4052	116a	1.9106	4.33
93a	-6.1422	118a	2.1125	9.37
93a	-6.1422	119a	2.1972	28.68

159 singlet∆E (eV): 7.64Osc. strength : 1.30E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.0736	99a	0.1200	2.33
86a	-8.0736	100a	0.2306	1.2
87a	-7.3970	105a	0.8066	4.45
87a	-7.3970	106a	0.8712	1.97
87a	-7.3970	109a	1.0733	5.95
88a	-7.2176	103a	0.6673	1.22
88a	-7.2176	105a	0.8066	1.29
88a	-7.2176	107a	0.9559	3.3
88a	-7.2176	108a	1.0326	2.31
88a	-7.2176	109a	1.0733	5.16

Warning: Σc²_i < 50 %

160 singlet∆E (eV): 7.64Osc. strength : 3.34E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	98a	-0.1354	5.98
83a	-8.4738	98a	-0.1354	1.35
86a	-8.0736	98a	-0.1354	1.56
86a	-8.0736	99a	0.1200	38.62
86a	-8.0736	100a	0.2306	3.12
86a	-8.0736	101a	0.3296	2.5
86a	-8.0736	104a	0.7408	2.98
87a	-7.3970	103a	0.6673	3.77
87a	-7.3970	104a	0.7408	4.29
87a	-7.3970	105a	0.8066	2.69

161 singlet∆E (eV): 7.65Osc. strength : 3.70E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	98a	-0.1354	2.79
83a	-8.4738	98a	-0.1354	2.02
84a	-8.3926	99a	0.1200	1
86a	-8.0736	98a	-0.1354	5.05
86a	-8.0736	99a	0.1200	5.36
86a	-8.0736	101a	0.3296	13.68
86a	-8.0736	102a	0.3870	7.76
87a	-7.3970	106a	0.8712	1.22
87a	-7.3970	107a	0.9559	1.76
87a	-7.3970	109a	1.0733	3.76

Warning: Σc²_i < 50 %

162 singlet∆E (eV): 7.66Osc. strength : 1.00E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.4738	98a	-0.1354	3.22
84a	-8.3926	98a	-0.1354	1.03
84a	-8.3926	99a	0.1200	1.03
84a	-8.3926	100a	0.2306	2.89
86a	-8.0736	98a	-0.1354	6.59
86a	-8.0736	101a	0.3296	21.84
86a	-8.0736	102a	0.3870	4.88
87a	-7.3970	105a	0.8066	2.09
87a	-7.3970	107a	0.9559	1.47
87a	-7.3970	109a	1.0733	4.73

Warning: Σc²_i < 50 %

163 singlet∆E (eV): 7.66Osc. strength : 7.70E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.4738	98a	-0.1354	1.8
83a	-8.4738	99a	0.1200	2.27
83a	-8.4738	100a	0.2306	9.14
84a	-8.3926	99a	0.1200	4.47
84a	-8.3926	100a	0.2306	29.46
85a	-8.3459	99a	0.1200	1.76
85a	-8.3459	100a	0.2306	4.83
86a	-8.0736	100a	0.2306	2.29
86a	-8.0736	101a	0.3296	3.32
87a	-7.3970	105a	0.8066	4.86

164 singlet∆E (eV): 7.67Osc. strength : 5.39E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.0736	98a	-0.1354	1.22
86a	-8.0736	100a	0.2306	2.92
86a	-8.0736	101a	0.3296	1.77
86a	-8.0736	102a	0.3870	2.93
87a	-7.3970	104a	0.7408	1.35
87a	-7.3970	105a	0.8066	6.24
87a	-7.3970	106a	0.8712	1.34
88a	-7.2176	106a	0.8712	1.08
88a	-7.2176	109a	1.0733	2
90a	-6.7141	113a	1.6778	1.82

Warning: Σc²_i < 50 %

165 singlet∆E (eV): 7.69Osc. strength : 2.48E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.4738	100a	0.2306	2.44
84a	-8.3926	99a	0.1200	2.77
84a	-8.3926	100a	0.2306	11.21
85a	-8.3459	100a	0.2306	1.46
86a	-8.0736	100a	0.2306	2.29
87a	-7.3970	104a	0.7408	1.45
87a	-7.3970	105a	0.8066	4.52
87a	-7.3970	107a	0.9559	2.8
87a	-7.3970	109a	1.0733	7.46
88a	-7.2176	107a	0.9559	2.32

Warning: Σc²_i < 50 %

166 singlet∆E (eV): 7.69Osc. strength : 9.99E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.0736	100a	0.2306	2.31
87a	-7.3970	105a	0.8066	1.37
88a	-7.2176	109a	1.0733	1.96
89a	-6.7317	109a	1.0733	2.33
89a	-6.7317	112a	1.3796	4.92
89a	-6.7317	113a	1.6778	4.25
90a	-6.7141	109a	1.0733	1.89
90a	-6.7141	112a	1.3796	10.36
90a	-6.7141	113a	1.6778	15.29
90a	-6.7141	114a	1.7523	2.15

Warning: Σc²_i < 50 %

167 singlet∆E (eV): 7.71Osc. strength : 2.43E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3970	105a	0.8066	4.67
87a	-7.3970	106a	0.8712	19.17
87a	-7.3970	109a	1.0733	5
88a	-7.2176	107a	0.9559	1.11
89a	-6.7317	112a	1.3796	2.81
89a	-6.7317	113a	1.6778	8.22
89a	-6.7317	114a	1.7523	1.16
89a	-6.7317	117a	1.9453	2.09
90a	-6.7141	109a	1.0733	2.15
90a	-6.7141	112a	1.3796	3.27

Warning: Σc²_i < 50 %

168 singlet∆E (eV): 7.72Osc. strength : 1.16E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.0736	100a	0.2306	1.03
86a	-8.0736	102a	0.3870	1.9
87a	-7.3970	106a	0.8712	13.17
87a	-7.3970	109a	1.0733	24.06
88a	-7.2176	109a	1.0733	5.2
88a	-7.2176	111a	1.3213	1.32
89a	-6.7317	112a	1.3796	1.07
89a	-6.7317	113a	1.6778	3.38
90a	-6.7141	112a	1.3796	1.18
90a	-6.7141	113a	1.6778	8.38

169 singlet∆E (eV): 7.73Osc. strength : 1.18E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.0736	100a	0.2306	5.37
86a	-8.0736	101a	0.3296	3.31
86a	-8.0736	102a	0.3870	7.75
87a	-7.3970	105a	0.8066	5.77
87a	-7.3970	106a	0.8712	3.05
87a	-7.3970	107a	0.9559	1.35
87a	-7.3970	109a	1.0733	2.14
88a	-7.2176	108a	1.0326	2.92
89a	-6.7317	117a	1.9453	1.31
90a	-6.7141	113a	1.6778	1.82

Warning: Σc²_i < 50 %

170 singlet∆E (eV): 7.75Osc. strength : 7.96E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.3459	99a	0.1200	2.08
85a	-8.3459	100a	0.2306	1.21
86a	-8.0736	100a	0.2306	7.28
86a	-8.0736	101a	0.3296	2.77
86a	-8.0736	102a	0.3870	10.94
86a	-8.0736	106a	0.8712	1.19
88a	-7.2176	108a	1.0326	1.11
88a	-7.2176	109a	1.0733	2.42
89a	-6.7317	113a	1.6778	2.62
89a	-6.7317	117a	1.9453	1.33

Warning: Σc²_i < 50 %

171 singlet∆E (eV): 7.76Osc. strength : 1.09E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.3459	99a	0.1200	1.23
86a	-8.0736	100a	0.2306	2.91
86a	-8.0736	101a	0.3296	2.15
86a	-8.0736	102a	0.3870	10.46
89a	-6.7317	109a	1.0733	2.59
89a	-6.7317	110a	1.2686	1.43
89a	-6.7317	111a	1.3213	1.4
89a	-6.7317	113a	1.6778	13.46
89a	-6.7317	117a	1.9453	9.78
89a	-6.7317	122a	2.3699	2.55

Warning: Σc²_i < 50 %

172 singlet∆E (eV): 7.78Osc. strength : 3.35E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.3926	99a	0.1200	1.43
84a	-8.3926	100a	0.2306	3.96
85a	-8.3459	99a	0.1200	49.39
85a	-8.3459	100a	0.2306	18.59
86a	-8.0736	102a	0.3870	1.82
89a	-6.7317	116a	1.9106	1.29
90a	-6.7141	116a	1.9106	1.66
93a	-6.1422	121a	2.3331	4.45

173 singlet∆E (eV): 7.79Osc. strength : 7.10E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.3459	99a	0.1200	1.69
85a	-8.3459	100a	0.2306	2
86a	-8.0736	101a	0.3296	1.14
86a	-8.0736	102a	0.3870	1.74
87a	-7.3970	105a	0.8066	3.67
87a	-7.3970	108a	1.0326	1.65
87a	-7.3970	109a	1.0733	1.42
88a	-7.2176	108a	1.0326	3.38
88a	-7.2176	110a	1.2686	4.22
89a	-6.7317	113a	1.6778	4.26

Warning: Σc²_i < 50 %

174 singlet∆E (eV): 7.79Osc. strength : 3.83E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.3459	99a	0.1200	1.14
85a	-8.3459	100a	0.2306	1.01
87a	-7.3970	106a	0.8712	3.26
87a	-7.3970	109a	1.0733	1.7
88a	-7.2176	110a	1.2686	1.17
90a	-6.7141	116a	1.9106	1.35
91a	-6.6627	114a	1.7523	5.36
91a	-6.6627	115a	1.8022	14.15
91a	-6.6627	117a	1.9453	1.06
92a	-6.4052	116a	1.9106	1.97

Warning: Σc²_i < 50 %

175 singlet∆E (eV): 7.81Osc. strength : 1.80E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.0736	102a	0.3870	2.67
87a	-7.3970	104a	0.7408	2.13
87a	-7.3970	105a	0.8066	2.42
87a	-7.3970	107a	0.9559	9.75
87a	-7.3970	108a	1.0326	5.84
88a	-7.2176	104a	0.7408	2.46
88a	-7.2176	107a	0.9559	3.21
88a	-7.2176	108a	1.0326	6.38
88a	-7.2176	110a	1.2686	5.31
89a	-6.7317	116a	1.9106	1.95

Warning: Σc²_i < 50 %

176 singlet∆E (eV): 7.81Osc. strength : 1.44E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3970	104a	0.7408	4.19
87a	-7.3970	107a	0.9559	5.35
87a	-7.3970	108a	1.0326	5.19
87a	-7.3970	109a	1.0733	2.05
88a	-7.2176	104a	0.7408	1.31
88a	-7.2176	107a	0.9559	6.57
88a	-7.2176	108a	1.0326	5.78
88a	-7.2176	111a	1.3213	1.93
89a	-6.7317	116a	1.9106	1.8
90a	-6.7141	116a	1.9106	4.45

Warning: Σc²_i < 50 %

177 singlet∆E (eV): 7.82Osc. strength : 9.67E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.3926	100a	0.2306	2
85a	-8.3459	100a	0.2306	7.24
89a	-6.7317	108a	1.0326	1.63
89a	-6.7317	112a	1.3796	1.31
89a	-6.7317	116a	1.9106	12.19
90a	-6.7141	108a	1.0326	2.64
90a	-6.7141	112a	1.3796	1.96
90a	-6.7141	113a	1.6778	1.03
90a	-6.7141	116a	1.9106	28.44
90a	-6.7141	122a	2.3699	1.15

178 singlet∆E (eV): 7.83Osc. strength : 1.60E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.0736	101a	0.3296	1.52
86a	-8.0736	102a	0.3870	3.31
87a	-7.3970	104a	0.7408	1.63
87a	-7.3970	107a	0.9559	1.04
87a	-7.3970	108a	1.0326	2.09
88a	-7.2176	108a	1.0326	1.97
88a	-7.2176	111a	1.3213	2.19
91a	-6.6627	113a	1.6778	7.68
91a	-6.6627	114a	1.7523	9.67
91a	-6.6627	115a	1.8022	1.52

Warning: Σc²_i < 50 %

179 singlet∆E (eV): 7.85Osc. strength : 4.98E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.4738	100a	0.2306	1.95
84a	-8.3926	99a	0.1200	2.04
84a	-8.3926	100a	0.2306	2.84
85a	-8.3459	98a	-0.1354	3.49
85a	-8.3459	99a	0.1200	17.84
85a	-8.3459	100a	0.2306	32.2
85a	-8.3459	103a	0.6673	1.6
90a	-6.7141	112a	1.3796	1.53
90a	-6.7141	113a	1.6778	1.76
90a	-6.7141	115a	1.8022	2

180 singlet∆E (eV): 7.86Osc. strength : 4.74E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	98a	-0.1354	1.22
83a	-8.4738	99a	0.1200	2.03
83a	-8.4738	100a	0.2306	7.51
84a	-8.3926	99a	0.1200	2.68
84a	-8.3926	100a	0.2306	1.58
85a	-8.3459	99a	0.1200	5.04
85a	-8.3459	100a	0.2306	3.81
86a	-8.0736	102a	0.3870	2.88
87a	-7.3970	104a	0.7408	1.2
87a	-7.3970	107a	0.9559	4.92

Warning: Σc²_i < 50 %

181 singlet∆E (eV): 7.87Osc. strength : 7.97E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	98a	-0.1354	2.81
83a	-8.4738	99a	0.1200	7.59
83a	-8.4738	100a	0.2306	26.43
84a	-8.3926	99a	0.1200	7.03
84a	-8.3926	100a	0.2306	2.58
85a	-8.3459	98a	-0.1354	1.44
85a	-8.3459	99a	0.1200	4.59
85a	-8.3459	100a	0.2306	11.66
86a	-8.0736	101a	0.3296	1.64
86a	-8.0736	102a	0.3870	3.33

182 singlet∆E (eV): 7.88Osc. strength : 4.54E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.4738	99a	0.1200	1.41
83a	-8.4738	100a	0.2306	2.09
87a	-7.3970	103a	0.6673	1.26
87a	-7.3970	104a	0.7408	1.08
87a	-7.3970	105a	0.8066	2.81
87a	-7.3970	107a	0.9559	30.19
87a	-7.3970	108a	1.0326	14.82
87a	-7.3970	110a	1.2686	1.06
88a	-7.2176	107a	0.9559	5.35
88a	-7.2176	108a	1.0326	8.47

183 singlet∆E (eV): 7.89Osc. strength : 1.28E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.4738	99a	0.1200	2.86
84a	-8.3926	98a	-0.1354	1.28
84a	-8.3926	99a	0.1200	9.02
84a	-8.3926	100a	0.2306	5.74
89a	-6.7317	112a	1.3796	5.91
89a	-6.7317	113a	1.6778	8.89
89a	-6.7317	114a	1.7523	3.68
89a	-6.7317	116a	1.9106	1.4
89a	-6.7317	117a	1.9453	3.64
89a	-6.7317	120a	2.2702	2.78

Warning: Σc²_i < 50 %

184 singlet∆E (eV): 7.89Osc. strength : 1.59E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.4738	99a	0.1200	2.82
84a	-8.3926	99a	0.1200	4.55
84a	-8.3926	100a	0.2306	4.04
87a	-7.3970	106a	0.8712	1.47
87a	-7.3970	108a	1.0326	2.23
88a	-7.2176	107a	0.9559	1.13
88a	-7.2176	110a	1.2686	8.48
89a	-6.7317	110a	1.2686	1.37
89a	-6.7317	114a	1.7523	4.02
89a	-6.7317	115a	1.8022	2.25

Warning: Σc²_i < 50 %

185 singlet∆E (eV): 7.90Osc. strength : 3.80E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	98a	-0.1354	1.23
83a	-8.4738	99a	0.1200	2.55
84a	-8.3926	98a	-0.1354	1.25
84a	-8.3926	99a	0.1200	19.39
84a	-8.3926	100a	0.2306	5.79
87a	-7.3970	105a	0.8066	1.69
87a	-7.3970	106a	0.8712	1.5
87a	-7.3970	107a	0.9559	3.95
87a	-7.3970	108a	1.0326	1.26
87a	-7.3970	110a	1.2686	1.65

Warning: Σc²_i < 50 %

186 singlet∆E (eV): 7.91Osc. strength : 6.28E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.3926	99a	0.1200	2.32
84a	-8.3926	100a	0.2306	1.59
88a	-7.2176	110a	1.2686	10.53
88a	-7.2176	111a	1.3213	6.57
89a	-6.7317	112a	1.3796	1.17
89a	-6.7317	114a	1.7523	10.51
89a	-6.7317	115a	1.8022	7.72
89a	-6.7317	116a	1.9106	1.64
89a	-6.7317	117a	1.9453	2.92
89a	-6.7317	120a	2.2702	1.77

Warning: Σc²_i < 50 %

187 singlet∆E (eV): 7.92Osc. strength : 2.81E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	98a	-0.1354	2.94
84a	-8.3926	99a	0.1200	12.52
84a	-8.3926	100a	0.2306	4.89
87a	-7.3970	106a	0.8712	1.17
87a	-7.3970	108a	1.0326	5.64
87a	-7.3970	110a	1.2686	3.92
87a	-7.3970	112a	1.3796	1.66
88a	-7.2176	105a	0.8066	1.32
88a	-7.2176	110a	1.2686	1.66
88a	-7.2176	111a	1.3213	11.83

Warning: Σc²_i < 50 %

188 singlet∆E (eV): 7.93Osc. strength : 1.33E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.4738	99a	0.1200	1.15
84a	-8.3926	99a	0.1200	1.13
87a	-7.3970	108a	1.0326	5.83
87a	-7.3970	109a	1.0733	1.29
87a	-7.3970	111a	1.3213	1.47
88a	-7.2176	110a	1.2686	1.24
88a	-7.2176	111a	1.3213	9.38
88a	-7.2176	112a	1.3796	1.2
89a	-6.7317	115a	1.8022	2.62
90a	-6.7141	114a	1.7523	5.03

Warning: Σc²_i < 50 %

189 singlet∆E (eV): 7.94Osc. strength : 2.63E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	99a	0.1200	1.14
83a	-8.4738	99a	0.1200	1.59
87a	-7.3970	108a	1.0326	3.06
88a	-7.2176	109a	1.0733	1.17
88a	-7.2176	111a	1.3213	8.29
89a	-6.7317	116a	1.9106	1.28
89a	-6.7317	117a	1.9453	1.69
90a	-6.7141	114a	1.7523	2.03
90a	-6.7141	115a	1.8022	2.32
91a	-6.6627	114a	1.7523	1.17

Warning: Σc²_i < 50 %

190 singlet∆E (eV): 7.95Osc. strength : 1.83E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.3459	102a	0.3870	4.1
89a	-6.7317	114a	1.7523	1.84
89a	-6.7317	115a	1.8022	2.7
89a	-6.7317	116a	1.9106	1.18
89a	-6.7317	120a	2.2702	1.18
90a	-6.7141	115a	1.8022	8.4
90a	-6.7141	116a	1.9106	1.65
91a	-6.6627	115a	1.8022	2.92
91a	-6.6627	117a	1.9453	16.32
91a	-6.6627	120a	2.2702	1.07

Warning: Σc²_i < 50 %

191 singlet∆E (eV): 7.96Osc. strength : 5.33E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	98a	-0.1354	1.74
82a	-8.5633	100a	0.2306	2.62
83a	-8.4738	99a	0.1200	1.55
83a	-8.4738	100a	0.2306	3.77
85a	-8.3459	98a	-0.1354	7.25
85a	-8.3459	101a	0.3296	10.68
85a	-8.3459	102a	0.3870	36.22
85a	-8.3459	104a	0.7408	1.38
85a	-8.3459	105a	0.8066	2.43
90a	-6.7141	114a	1.7523	2.69

192 singlet∆E (eV): 7.96Osc. strength : 1.74E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	98a	-0.1354	2.07
82a	-8.5633	100a	0.2306	1.41
83a	-8.4738	99a	0.1200	7.25
83a	-8.4738	100a	0.2306	6.46
85a	-8.3459	98a	-0.1354	1.85
85a	-8.3459	101a	0.3296	3.82
85a	-8.3459	102a	0.3870	12.93
87a	-7.3970	111a	1.3213	1.72
89a	-6.7317	115a	1.8022	11.83
89a	-6.7317	116a	1.9106	3.13

193 singlet∆E (eV): 7.96Osc. strength : 4.33E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	98a	-0.1354	3.18
82a	-8.5633	99a	0.1200	13.44
82a	-8.5633	100a	0.2306	5.82
83a	-8.4738	99a	0.1200	11.33
83a	-8.4738	100a	0.2306	4.4
83a	-8.4738	102a	0.3870	1.87
84a	-8.3926	98a	-0.1354	2.48
84a	-8.3926	101a	0.3296	5.07
84a	-8.3926	102a	0.3870	2.67
89a	-6.7317	115a	1.8022	1.69

194 singlet∆E (eV): 7.98Osc. strength : 3.07E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	98a	-0.1354	2.02
82a	-8.5633	99a	0.1200	1.65
83a	-8.4738	99a	0.1200	5.58
83a	-8.4738	100a	0.2306	2.61
84a	-8.3926	101a	0.3296	2.28
84a	-8.3926	102a	0.3870	1.91
88a	-7.2176	110a	1.2686	2.37
88a	-7.2176	111a	1.3213	2.4
89a	-6.7317	115a	1.8022	4.93
89a	-6.7317	116a	1.9106	2.4

Warning: Σc²_i < 50 %

195 singlet∆E (eV): 7.98Osc. strength : 9.70E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	99a	0.1200	2.05
82a	-8.5633	100a	0.2306	1.55
83a	-8.4738	99a	0.1200	2.31
83a	-8.4738	100a	0.2306	2.28
87a	-7.3970	110a	1.2686	15.39
88a	-7.2176	110a	1.2686	4.49
91a	-6.6627	116a	1.9106	4.16
91a	-6.6627	117a	1.9453	1.25
91a	-6.6627	118a	2.1125	1.09
92a	-6.4052	119a	2.1972	4.32

Warning: Σc²_i < 50 %

196 singlet∆E (eV): 7.99Osc. strength : 6.89E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	99a	0.1200	5.59
82a	-8.5633	100a	0.2306	3.51
83a	-8.4738	98a	-0.1354	1.18
83a	-8.4738	99a	0.1200	1.8
84a	-8.3926	101a	0.3296	3.11
84a	-8.3926	102a	0.3870	1.7
87a	-7.3970	109a	1.0733	1.21
87a	-7.3970	110a	1.2686	19.02
88a	-7.2176	107a	0.9559	1.05
88a	-7.2176	111a	1.3213	3.12

Warning: Σc²_i < 50 %

197 singlet∆E (eV): 7.99Osc. strength : 1.52E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	99a	0.1200	9.2
82a	-8.5633	100a	0.2306	2.15
83a	-8.4738	98a	-0.1354	2.3
84a	-8.3926	101a	0.3296	3.09
85a	-8.3459	101a	0.3296	2.5
88a	-7.2176	111a	1.3213	1.83
88a	-7.2176	112a	1.3796	1.96
89a	-6.7317	113a	1.6778	2.38
89a	-6.7317	115a	1.8022	10.02
89a	-6.7317	117a	1.9453	3.58

Warning: Σc²_i < 50 %

198 singlet∆E (eV): 8.00Osc. strength : 6.51E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	98a	-0.1354	1.36
82a	-8.5633	99a	0.1200	7.6
82a	-8.5633	100a	0.2306	2.31
83a	-8.4738	99a	0.1200	9.29
83a	-8.4738	101a	0.3296	1.22
84a	-8.3926	98a	-0.1354	1.78
84a	-8.3926	101a	0.3296	15.65
84a	-8.3926	102a	0.3870	6.78
85a	-8.3459	101a	0.3296	2.71
87a	-7.3970	110a	1.2686	1.18

Warning: Σc²_i < 50 %

199 singlet∆E (eV): 8.00Osc. strength : 2.08E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.5633	99a	0.1200	13.1
82a	-8.5633	100a	0.2306	2.69
83a	-8.4738	98a	-0.1354	3.67
84a	-8.3926	101a	0.3296	18.88
84a	-8.3926	102a	0.3870	1.9
87a	-7.3970	109a	1.0733	2.19
87a	-7.3970	110a	1.2686	5.58
87a	-7.3970	112a	1.3796	1.21
88a	-7.2176	111a	1.3213	2.11
88a	-7.2176	112a	1.3796	5.58

200 singlet∆E (eV): 8.01Osc. strength : 3.94E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.3926	101a	0.3296	3.64
84a	-8.3926	102a	0.3870	3.42
85a	-8.3459	101a	0.3296	1.4
89a	-6.7317	113a	1.6778	11.61
89a	-6.7317	114a	1.7523	37.05
89a	-6.7317	115a	1.8022	4.68
89a	-6.7317	117a	1.9453	2.68
90a	-6.7141	115a	1.8022	4.82
90a	-6.7141	117a	1.9453	3.6
91a	-6.6627	113a	1.6778	1.03

Final results


Total Energy	-1852.02196436	Eh
Final Single Point Energy	-1851.92299698
CPCM Dielectric	-0.07286865	Eh
Nuclear Repulsion	2401.64523752	Eh

Report data

This HTML file

Title:	/Principal_dataset/3k 3k-f_water__TDDFT
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328665
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C13H12N6O3S2
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