/Principal_dataset/3f 3f-f_dmso_

JOB |

Atomic coordinates [Å]

43
/Principal_dataset/3f 3f-f_dmso__TDDFT
S	-4.191010	-4.229600	-1.931330
S	5.592710	-1.615000	-1.797650
H	-1.117130	3.975730	2.290000
N	-1.074080	-0.423640	-1.946000
N	1.919150	-3.279020	1.026210
O	-0.929900	-3.506250	1.656380
O	1.360640	0.806490	-1.336960
C	0.159470	-1.030400	0.690500
C	-1.818700	2.192400	1.320360
C	-1.476000	0.911240	0.902270
C	-0.874290	2.970500	1.962870
C	-0.209910	0.386310	1.101440
C	0.395060	2.462600	2.208190
C	0.723260	1.175420	1.797810
C	1.479080	-1.169450	-0.038890
C	1.966180	-0.195640	-0.939150
C	2.265990	-2.276460	0.216660
N	3.262000	-0.395070	-1.422970
N	3.506460	-2.378070	-0.358320
C	4.055750	-1.446960	-1.166980
N	-2.448590	-2.246450	-1.777360
C	-2.968020	-3.355290	-1.207270
C	-1.456440	-1.472940	-1.228210
N	-2.413730	-3.690520	-0.029880
C	-0.942080	-1.806250	0.013240
C	-1.384350	-3.007500	0.620440
H	-2.834990	-1.979420	-2.674050
H	4.071440	-3.193960	-0.161270
H	-1.457800	-0.272380	-2.865680
H	-0.276130	0.150060	-1.658760
H	0.964430	-3.369350	1.367460
H	2.527810	-4.076610	1.128120
H	-2.747050	-4.533750	0.418690
H	3.618990	0.311820	-2.052160
H	0.305330	-1.545610	1.646260
H	-2.818280	2.570780	1.139490
H	-2.225670	0.305760	0.408910
H	1.122100	3.070740	2.729960
O	1.920190	0.607310	2.052050
C	2.909430	1.382270	2.697280
H	3.789440	0.744810	2.774210
H	3.162420	2.273420	2.114310
H	2.595310	1.682310	3.701950

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	C22	1.668648
S2	C20	1.669799
H3	C11	1.084653
N4	H29	1.007934
N4	H30	1.023896
N4	C23	1.327574
N5	C17	1.334465
N5	H31	1.017891
N5	H32	1.008465
O6	C26	1.236304
O7	C16	1.236607
C8	H35	1.095534
C8	C12	1.520651
C8	C25	1.507991
C8	C15	1.514171
C9	H36	1.083995
C9	C11	1.382089
C9	C10	1.390544
C10	C12	1.384992
C10	H37	1.082597
C11	C13	1.389026
C12	C14	1.406567
C13	H38	1.081973
C13	C14	1.390309
C14	O39	1.349084
C15	C16	1.412813
C15	C17	1.382029
C16	N18	1.397499
C17	N19	1.371019
N18	C20	1.342402
N18	H34	1.011442
N19	C20	1.350043
N19	H28	1.011784
N21	H27	1.012256
N21	C23	1.372678
N21	C22	1.350680
C22	N24	1.343824
C23	C25	1.384507
N24	C26	1.396086
N24	H33	1.011610
C25	C26	1.416791
O39	C40	1.412615
C40	H41	1.089354
C40	H43	1.094558
C40	H42	1.094535

Solvation input


CPCM Dielectric	-0.06093389Eh
Parameters:
Epsilon	46.8260
Refrac	1.4170
Epsilon function type	CPCM
Radii (Å):
S	2.4900
H	1.2000
N	1.8900
O	2.2940
C	1.8500

Total SCF energy

	Value	Units
Total Energy	-1968.64034000	Eh
Nuclear Repulsion	2900.11538145	Eh
Electronic Energy	-4868.75572145	Eh
One Electron Energy	-8465.24314847	Eh
Two Electron Energy	3596.48742702	Eh
Potential Energy	-3929.89571575	Eh
Kinetic Energy	1961.25537575	Eh
Virial Ratio	2.00376543

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.06736	-1.43795	0.62941
y	13.14873	-12.63574	0.51299
z	10.78665	-10.19495	0.59170
μ [Debye]			2.55376

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	-72.347225	0.00	0	0.0000
1	singlet	-72.195231	4.14	33359	299.775	5.01E-02	-6.81E-01	-1.69E-01	-3.36E-02	7.03E-01
2	singlet	-72.194372	4.16	33547	298.091	4.59E-02	6.47E-01	1.73E-01	3.37E-02	6.71E-01
3	singlet	-72.193413	4.19	33758	296.231	3.34E-01	-1.76	-3.88E-01	-8.26E-02	1.80
4	singlet	-72.182938	4.47	36057	277.343	8.73E-02	4.64E-01	-4.65E-01	-6.03E-01	8.92E-01
5	singlet	-72.179122	4.57	36894	271.048	5.74E-02	-4.70E-01	3.66E-01	3.97E-01	7.16E-01
6	singlet	-72.177897	4.61	37163	269.088	1.32E-02	-3.12E-02	2.42E-01	2.39E-01	3.42E-01
7	singlet	-72.172739	4.75	38295	261.133	4.73E-02	-3.70E-01	-2.83E-01	4.36E-01	6.38E-01
8	singlet	-72.171769	4.77	38508	259.689	1.27E-01	-8.32E-02	-1.03	1.02E-01	1.04
9	singlet	-72.170103	4.82	38874	257.246	2.09E-01	7.40E-02	8.74E-01	1.00	1.33
10	singlet	-72.167755	4.88	39389	253.881	3.26E-02	-4.58E-01	1.01E-01	2.28E-01	5.22E-01
11	singlet	-72.165563	4.94	39870	250.818	1.69E-01	1.12	-8.71E-02	3.67E-01	1.18
12	singlet	-72.164152	4.98	40180	248.884	5.42E-03	2.09E-01	6.68E-03	-2.22E-02	2.10E-01
13	singlet	-72.161913	5.04	40671	245.877	2.89E-02	-3.61E-01	-3.21E-01	1.61E-02	4.84E-01
14	singlet	-72.160874	5.07	40899	244.506	1.26E-02	-1.74E-02	-5.30E-02	-3.13E-01	3.18E-01
15	singlet	-72.160396	5.08	41004	243.880	4.52E-02	4.27E-01	3.91E-01	-1.65E-01	6.02E-01
16	singlet	-72.157730	5.16	41589	240.450	7.98E-03	-1.40E-01	-2.08E-01	6.53E-03	2.51E-01
17	singlet	-72.156996	5.18	41750	239.521	1.59E-02	-1.35E-01	-3.17E-01	-8.05E-02	3.54E-01
18	singlet	-72.156518	5.19	41855	238.921	5.33E-03	8.38E-02	-1.84E-01	-3.20E-02	2.04E-01
19	singlet	-72.156182	5.20	41929	238.501	1.93E-03	-5.22E-02	1.11E-01	1.02E-02	1.23E-01
20	singlet	-72.153974	5.26	42413	235.777	3.80E-03	-1.68E-01	-9.40E-03	-3.09E-02	1.71E-01
21	singlet	-72.153576	5.27	42501	235.292	2.48E-02	-8.14E-02	3.49E-01	2.52E-01	4.38E-01
22	singlet	-72.152019	5.31	42843	233.415	1.39E-01	-9.55E-01	-3.90E-01	8.48E-02	1.03
23	singlet	-72.151332	5.33	42993	232.596	1.57E-01	9.14E-01	5.47E-01	2.58E-01	1.09
24	singlet	-72.148757	5.40	43559	229.578	6.50E-02	-5.24E-01	3.22E-01	3.35E-01	7.01E-01
25	singlet	-72.148228	5.41	43675	228.969	4.57E-02	5.19E-01	2.56E-01	-9.53E-02	5.87E-01
26	singlet	-72.147976	5.42	43730	228.679	5.01E-02	-5.40E-01	1.51E-01	2.51E-01	6.14E-01
27	singlet	-72.145724	5.48	44224	226.123	5.59E-02	-9.69E-02	-3.72E-01	-5.18E-01	6.45E-01
28	singlet	-72.142983	5.56	44826	223.088	4.88E-02	1.26E-01	-5.33E-01	2.40E-01	5.98E-01
29	singlet	-72.142600	5.57	44910	222.671	1.03E-02	-2.97E-02	2.48E-01	-1.14E-01	2.75E-01
30	singlet	-72.142177	5.58	45003	222.211	1.37E-03	1.86E-02	-7.51E-03	-9.82E-02	1.00E-01
31	singlet	-72.141550	5.60	45140	221.534	6.72E-02	2.74E-03	-5.33E-01	4.53E-01	7.00E-01
32	singlet	-72.141442	5.60	45164	221.417	3.54E-02	-9.74E-03	7.77E-02	5.02E-01	5.08E-01
33	singlet	-72.140074	5.64	45464	219.955	1.99E-02	-3.36E-01	-2.49E-02	-1.75E-01	3.80E-01
34	singlet	-72.139590	5.65	45570	219.443	1.36E-03	-6.56E-02	-6.36E-02	3.83E-02	9.91E-02
35	singlet	-72.138759	5.67	45753	218.568	5.35E-04	6.30E-03	5.32E-02	-3.11E-02	6.20E-02
36	singlet	-72.138409	5.68	45830	218.202	1.13E-02	2.44E-01	-6.11E-02	-1.35E-01	2.85E-01
37	singlet	-72.137846	5.70	45953	217.615	3.49E-03	-1.08E-01	1.35E-02	1.14E-01	1.58E-01
38	singlet	-72.137493	5.71	46031	217.248	1.29E-03	4.07E-02	6.02E-02	6.31E-02	9.62E-02
39	singlet	-72.136632	5.73	46220	216.360	1.94E-02	3.93E-02	1.68E-01	-3.29E-01	3.71E-01
40	singlet	-72.135126	5.77	46550	214.824	1.62E-02	-2.25E-01	-2.37E-01	-8.77E-02	3.39E-01
41	singlet	-72.134751	5.78	46633	214.445	2.91E-02	-4.07E-01	-1.64E-01	1.10E-01	4.53E-01
42	singlet	-72.134560	5.79	46674	214.252	1.39E-02	-8.61E-02	-9.37E-02	-2.87E-01	3.14E-01
43	singlet	-72.134168	5.80	46760	213.859	7.16E-04	-4.82E-02	4.95E-02	-1.60E-02	7.09E-02
44	singlet	-72.133095	5.83	46996	212.786	2.91E-02	1.18E-01	3.18E-01	2.97E-01	4.52E-01
45	singlet	-72.131396	5.87	47369	211.111	1.00E-01	-7.97E-01	-9.92E-02	-2.33E-01	8.36E-01
46	singlet	-72.130912	5.89	47475	210.639	4.73E-02	-2.22E-01	4.95E-01	-1.82E-01	5.73E-01
47	singlet	-72.129532	5.92	47778	209.304	3.66E-03	-1.56E-01	-2.82E-02	-1.30E-03	1.58E-01
48	singlet	-72.129432	5.93	47800	209.207	1.05E-02	5.28E-02	1.40E-01	2.24E-01	2.69E-01
49	singlet	-72.129022	5.94	47890	208.815	1.45E-03	8.19E-02	-3.76E-03	5.70E-02	9.99E-02
50	singlet	-72.127395	5.98	48247	207.269	9.62E-03	-1.54E-01	-5.62E-02	-1.96E-01	2.56E-01
51	singlet	-72.126788	6.00	48380	206.699	1.25E-01	3.64E-01	-6.95E-01	4.87E-01	9.24E-01
52	singlet	-72.126183	6.01	48513	206.133	4.63E-03	-8.82E-02	-1.52E-01	2.01E-02	1.77E-01
53	singlet	-72.125928	6.02	48569	205.895	1.50E-02	-2.77E-01	9.74E-02	-1.23E-01	3.18E-01
54	singlet	-72.125660	6.03	48628	205.646	5.27E-03	1.68E-01	-5.30E-02	-6.80E-02	1.89E-01
55	singlet	-72.125066	6.05	48758	205.096	7.85E-03	-1.07E-01	2.02E-01	2.17E-02	2.30E-01
56	singlet	-72.124856	6.05	48804	204.902	4.04E-02	-1.70E-02	3.77E-02	5.20E-01	5.22E-01
57	singlet	-72.124660	6.06	48847	204.722	3.62E-02	8.14E-02	4.24E-01	-2.39E-01	4.94E-01
58	singlet	-72.124130	6.07	48964	204.236	1.46E-03	4.40E-03	-7.88E-02	-6.01E-02	9.92E-02
59	singlet	-72.121857	6.13	49462	202.176	1.73E-02	-2.65E-01	1.74E-01	1.21E-01	3.40E-01
60	singlet	-72.121605	6.14	49518	201.950	1.43E-02	-2.05E-01	1.82E-01	1.41E-01	3.09E-01
61	singlet	-72.121300	6.15	49585	201.678	3.08E-02	3.74E-01	2.20E-01	1.26E-01	4.52E-01
62	singlet	-72.120976	6.16	49656	201.389	7.49E-04	6.42E-02	-5.34E-03	-2.83E-02	7.04E-02
63	singlet	-72.120496	6.17	49761	200.962	1.84E-02	-7.75E-02	1.44E-01	-3.08E-01	3.49E-01
64	singlet	-72.120293	6.18	49806	200.783	3.76E-03	1.35E-01	-3.46E-02	-7.25E-02	1.57E-01
65	singlet	-72.119910	6.19	49890	200.444	7.25E-03	-6.52E-02	-1.50E-01	1.44E-01	2.18E-01
66	singlet	-72.119610	6.19	49955	200.180	1.49E-02	2.01E-01	1.49E-02	-2.39E-01	3.13E-01
67	singlet	-72.119460	6.20	49988	200.048	3.41E-03	2.97E-02	-1.46E-01	8.25E-03	1.49E-01
68	singlet	-72.119362	6.20	50010	199.963	1.80E-03	2.67E-02	1.03E-01	1.88E-02	1.08E-01
69	singlet	-72.118805	6.22	50132	199.475	9.75E-03	1.50E-01	-5.73E-02	1.95E-01	2.53E-01
70	singlet	-72.118279	6.23	50248	199.016	6.70E-03	-1.05E-01	1.51E-01	9.95E-02	2.09E-01
71	singlet	-72.117031	6.26	50522	197.937	4.19E-04	-4.42E-02	-2.78E-02	8.49E-04	5.22E-02
72	singlet	-72.116657	6.27	50604	197.617	4.92E-03	1.17E-01	7.81E-03	1.34E-01	1.79E-01
73	singlet	-72.115257	6.31	50911	196.424	2.26E-03	7.61E-02	-9.39E-02	6.57E-03	1.21E-01
74	singlet	-72.114819	6.32	51007	196.054	2.10E-03	-7.07E-02	-3.80E-02	-8.42E-02	1.16E-01
75	singlet	-72.114665	6.33	51041	195.924	2.67E-03	-4.46E-02	3.96E-02	-1.17E-01	1.31E-01
76	singlet	-72.114198	6.34	51143	195.531	9.19E-03	-6.54E-02	-2.21E-01	-7.72E-02	2.43E-01
77	singlet	-72.113392	6.36	51320	194.857	7.13E-03	-1.49E-01	-1.49E-01	3.31E-02	2.13E-01
78	singlet	-72.113335	6.36	51333	194.810	1.60E-03	-1.83E-02	4.89E-02	-8.68E-02	1.01E-01
79	singlet	-72.113117	6.37	51381	194.628	7.05E-04	1.00E-02	2.47E-02	6.17E-02	6.72E-02
80	singlet	-72.112788	6.38	51453	194.355	9.44E-03	-1.54E-01	1.31E-01	1.38E-01	2.45E-01
81	singlet	-72.112244	6.39	51572	193.905	3.99E-04	4.58E-02	-9.96E-03	-1.85E-02	5.04E-02
82	singlet	-72.112055	6.40	51614	193.749	4.25E-03	-7.33E-02	1.21E-01	8.38E-02	1.64E-01
83	singlet	-72.111886	6.40	51651	193.610	9.04E-03	2.07E-01	-1.08E-01	-5.40E-02	2.40E-01
84	singlet	-72.111361	6.42	51766	193.179	2.48E-02	-3.17E-01	2.29E-01	6.48E-02	3.97E-01
85	singlet	-72.110247	6.45	52010	192.271	4.72E-02	5.19E-01	-1.32E-01	1.10E-01	5.46E-01
86	singlet	-72.109831	6.46	52102	191.934	4.87E-03	-6.82E-02	1.55E-01	4.37E-02	1.75E-01
87	singlet	-72.109362	6.47	52205	191.555	2.13E-03	9.55E-02	-6.46E-02	-1.15E-02	1.15E-01
88	singlet	-72.107733	6.52	52562	190.253	4.44E-02	-4.57E-01	-2.62E-01	-2.46E-03	5.27E-01
89	singlet	-72.107438	6.52	52627	190.019	5.57E-02	3.65E-01	-4.63E-01	2.60E-02	5.90E-01
90	singlet	-72.107264	6.53	52665	189.881	2.47E-02	-3.57E-01	1.60E-01	-3.29E-02	3.93E-01
91	singlet	-72.107070	6.53	52708	189.727	6.52E-02	3.82E-01	-1.64E-01	4.83E-01	6.38E-01
92	singlet	-72.106958	6.54	52732	189.639	2.39E-02	-1.76E-01	-3.13E-01	-1.43E-01	3.87E-01
93	singlet	-72.106222	6.56	52894	189.060	8.11E-03	-8.37E-02	1.41E-01	1.53E-01	2.24E-01
94	singlet	-72.105518	6.58	53048	188.509	4.21E-02	-3.02E-01	1.29E-01	3.91E-01	5.11E-01
95	singlet	-72.104736	6.60	53220	187.901	1.61E-02	-1.91E-01	-6.43E-02	2.42E-01	3.15E-01
96	singlet	-72.104281	6.61	53320	187.549	8.02E-04	6.08E-02	-3.46E-02	-7.27E-03	7.03E-02
97	singlet	-72.103361	6.64	53522	186.842	1.87E-01	-3.41E-01	-9.65E-01	-3.22E-01	1.07
98	singlet	-72.103081	6.64	53583	186.628	4.93E-02	-1.51E-01	4.97E-01	1.80E-01	5.50E-01
99	singlet	-72.102399	6.66	53733	186.107	2.75E-02	3.21E-01	7.60E-02	2.44E-01	4.11E-01
100	singlet	-72.102175	6.67	53782	185.938	1.87E-01	1.92E-01	9.11E-01	-5.27E-01	1.07
101	singlet	-72.101676	6.68	53892	185.559	2.29E-02	2.09E-01	2.47E-01	-1.87E-01	3.74E-01
102	singlet	-72.101459	6.69	53939	185.396	9.52E-02	3.33E-01	-6.60E-01	1.86E-01	7.62E-01
103	singlet	-72.101165	6.70	54004	185.174	1.52E-01	7.54E-01	-5.86E-01	-1.36E-01	9.65E-01
104	singlet	-72.100772	6.71	54090	184.879	2.84E-02	-5.24E-02	-4.08E-01	5.43E-02	4.15E-01
105	singlet	-72.100686	6.71	54109	184.814	1.07E-01	-1.79E-02	5.82E-01	-5.62E-01	8.10E-01
106	singlet	-72.100250	6.72	54204	184.489	7.47E-02	2.09E-01	4.74E-01	-4.29E-01	6.73E-01
107	singlet	-72.100026	6.73	54254	184.321	6.93E-02	-3.75E-02	-4.05E-01	5.05E-01	6.48E-01
108	singlet	-72.099730	6.73	54319	184.101	2.64E-01	1.58E-01	-1.23	2.37E-01	1.26
109	singlet	-72.099288	6.75	54416	183.772	2.03E-02	-2.23E-01	2.22E-01	-1.52E-01	3.50E-01
110	singlet	-72.099147	6.75	54447	183.668	7.59E-02	-9.90E-02	6.24E-01	-2.43E-01	6.77E-01
111	singlet	-72.098926	6.76	54495	183.505	2.38E-02	2.35E-01	-2.74E-01	1.15E-01	3.79E-01
112	singlet	-72.098470	6.77	54595	183.168	1.92E-01	8.75E-01	-3.94E-01	-4.88E-01	1.07
113	singlet	-72.098184	6.78	54658	182.958	1.84E-02	-2.66E-01	7.18E-02	1.88E-01	3.33E-01
114	singlet	-72.097894	6.78	54722	182.745	4.09E-02	2.45E-01	3.04E-01	-3.05E-01	4.96E-01
115	singlet	-72.097566	6.79	54794	182.505	3.40E-02	3.01E-01	-2.01E-01	2.70E-01	4.52E-01
116	singlet	-72.097469	6.80	54815	182.434	2.73E-02	5.08E-02	-2.68E-01	2.99E-01	4.05E-01
117	singlet	-72.097393	6.80	54832	182.378	3.42E-02	2.98E-01	3.08E-01	1.45E-01	4.53E-01
118	singlet	-72.097191	6.80	54876	182.231	3.49E-02	1.92E-03	1.17E-01	4.42E-01	4.58E-01
119	singlet	-72.096686	6.82	54987	181.864	4.11E-02	2.36E-02	-2.29E-01	4.39E-01	4.96E-01
120	singlet	-72.096338	6.83	55063	181.612	1.05E-02	2.23E-01	3.96E-02	1.06E-01	2.51E-01
121	singlet	-72.096286	6.83	55075	181.574	3.13E-02	5.06E-02	2.86E-01	-3.20E-01	4.32E-01
122	singlet	-72.095559	6.85	55234	181.050	3.32E-02	1.42E-01	-3.80E-01	1.82E-01	4.45E-01
123	singlet	-72.095277	6.86	55296	180.847	1.53E-02	1.96E-01	-1.18E-01	1.95E-01	3.02E-01
124	singlet	-72.094901	6.87	55378	180.578	1.30E-01	-1.87E-01	8.07E-01	-2.96E-01	8.79E-01
125	singlet	-72.094509	6.88	55464	180.298	2.57E-02	2.67E-01	1.77E-01	2.22E-01	3.90E-01
126	singlet	-72.093617	6.90	55660	179.663	1.90E-02	2.21E-01	-1.91E-01	1.63E-01	3.35E-01
127	singlet	-72.093098	6.92	55774	179.296	2.82E-02	1.55E-01	1.56E-01	3.43E-01	4.08E-01
128	singlet	-72.092999	6.92	55796	179.226	1.53E-02	-1.96E-03	-7.80E-02	2.90E-01	3.00E-01
129	singlet	-72.092838	6.92	55831	179.113	1.73E-02	-1.57E-01	-3.65E-02	2.76E-01	3.19E-01
130	singlet	-72.092519	6.93	55901	178.889	8.69E-03	-1.30E-01	-1.28E-01	1.32E-01	2.26E-01
131	singlet	-72.092049	6.94	56005	178.559	2.96E-02	-1.78E-01	3.41E-01	-1.60E-01	4.17E-01
132	singlet	-72.091702	6.95	56081	178.317	2.12E-02	2.33E-01	2.64E-01	2.24E-02	3.53E-01
133	singlet	-72.091182	6.97	56195	177.954	1.99E-01	-9.38E-01	-3.92E-01	-3.64E-01	1.08
134	singlet	-72.090828	6.98	56272	177.709	5.78E-03	1.49E-01	9.83E-02	4.09E-02	1.83E-01
135	singlet	-72.090444	6.99	56357	177.443	1.43E-02	1.90E-01	-1.38E-01	1.68E-01	2.89E-01
136	singlet	-72.090231	6.99	56404	177.296	1.88E-03	-6.04E-02	8.47E-02	1.39E-02	1.04E-01
137	singlet	-72.089523	7.01	56559	176.809	5.49E-02	-2.17E-01	3.11E-01	-4.19E-01	5.65E-01
138	singlet	-72.088941	7.03	56687	176.410	1.82E-02	9.96E-03	8.16E-02	-3.15E-01	3.25E-01
139	singlet	-72.088636	7.04	56753	176.203	5.91E-03	-1.48E-01	7.41E-02	-8.16E-02	1.85E-01
140	singlet	-72.087772	7.06	56943	175.615	3.22E-02	-7.49E-02	-1.16E-01	4.08E-01	4.31E-01
141	singlet	-72.087251	7.07	57057	175.264	1.87E-02	-2.60E-01	-1.95E-01	-5.06E-02	3.29E-01
142	singlet	-72.087039	7.08	57104	175.121	1.98E-02	-3.02E-02	2.44E-01	-2.31E-01	3.37E-01
143	singlet	-72.086340	7.10	57257	174.652	2.75E-02	-1.02E-01	-3.82E-01	-4.37E-02	3.98E-01
144	singlet	-72.085951	7.11	57343	174.392	1.16E-02	-1.21E-02	9.82E-03	2.57E-01	2.58E-01
145	singlet	-72.085627	7.12	57414	174.176	4.32E-03	8.89E-02	6.43E-02	1.13E-01	1.57E-01
146	singlet	-72.085428	7.12	57458	174.043	5.69E-03	-8.85E-02	-1.43E-01	6.41E-02	1.80E-01
147	singlet	-72.085378	7.13	57469	174.010	5.17E-03	-2.29E-02	4.67E-02	1.64E-01	1.72E-01
148	singlet	-72.085205	7.13	57507	173.895	2.54E-02	-2.03E-02	3.65E-01	-1.08E-01	3.82E-01
149	singlet	-72.084053	7.16	57759	173.134	1.50E-02	-8.24E-02	2.72E-01	6.86E-02	2.93E-01
150	singlet	-72.084021	7.16	57766	173.113	6.70E-02	1.30E-01	-5.95E-01	9.91E-02	6.17E-01
151	singlet	-72.083684	7.17	57840	172.892	3.59E-02	-1.56E-01	4.23E-01	-2.91E-02	4.52E-01
152	singlet	-72.083337	7.18	57917	172.664	1.02E-02	6.88E-02	-2.01E-01	-1.13E-01	2.41E-01
153	singlet	-72.083059	7.19	57978	172.482	4.20E-02	-4.82E-01	5.87E-02	-4.98E-02	4.88E-01
154	singlet	-72.082683	7.20	58060	172.237	4.21E-02	-3.88E-01	2.28E-01	-1.88E-01	4.88E-01
155	singlet	-72.082393	7.21	58124	172.049	1.00E-02	1.85E-01	-1.49E-01	-1.09E-02	2.38E-01
156	singlet	-72.082295	7.21	58145	171.985	3.17E-02	-3.11E-01	-9.71E-02	2.69E-01	4.23E-01
157	singlet	-72.082226	7.21	58160	171.940	3.47E-02	-2.87E-01	2.95E-01	-1.63E-01	4.43E-01
158	singlet	-72.081981	7.22	58214	171.781	4.10E-03	5.93E-02	8.29E-02	-1.13E-01	1.52E-01
159	singlet	-72.081762	7.22	58262	171.640	9.88E-03	5.85E-02	-2.11E-01	-8.77E-02	2.36E-01
160	singlet	-72.081105	7.24	58406	171.216	1.04E-01	6.00E-01	-4.05E-01	2.50E-01	7.66E-01
161	singlet	-72.080905	7.25	58450	171.087	1.10E-02	1.05E-01	-6.44E-02	2.16E-01	2.48E-01
162	singlet	-72.080446	7.26	58551	170.793	1.03E-02	-1.88E-01	1.32E-01	7.23E-02	2.41E-01
163	singlet	-72.079965	7.27	58657	170.486	1.28E-02	-1.10E-01	1.87E-01	-1.57E-01	2.68E-01
164	singlet	-72.079698	7.28	58715	170.316	1.03E-02	2.08E-01	-1.13E-01	-4.31E-02	2.41E-01
165	singlet	-72.079573	7.28	58743	170.236	4.33E-02	-4.14E-01	2.02E-01	-1.75E-01	4.93E-01
166	singlet	-72.079266	7.29	58810	170.041	3.31E-03	-7.82E-02	8.15E-02	7.60E-02	1.36E-01
167	singlet	-72.078939	7.30	58882	169.834	7.70E-03	6.10E-03	-7.62E-02	-1.92E-01	2.07E-01
168	singlet	-72.078721	7.31	58930	169.696	1.95E-02	1.67E-01	-2.84E-01	-1.72E-02	3.30E-01
169	singlet	-72.078167	7.32	59051	169.346	1.60E-02	2.51E-01	-1.48E-01	-6.37E-02	2.99E-01
170	singlet	-72.077832	7.33	59125	169.136	3.17E-03	-3.44E-02	1.01E-01	7.83E-02	1.32E-01
171	singlet	-72.077580	7.34	59180	168.978	7.79E-03	1.88E-01	-1.35E-02	8.79E-02	2.08E-01
172	singlet	-72.077246	7.35	59253	168.769	7.18E-03	9.11E-02	-1.34E-01	1.16E-01	1.99E-01
173	singlet	-72.077050	7.35	59296	168.646	4.26E-03	-1.24E-01	-2.33E-02	8.67E-02	1.53E-01
174	singlet	-72.076894	7.36	59331	168.549	1.62E-02	-1.63E-01	1.23E-01	2.19E-01	2.99E-01
175	singlet	-72.076752	7.36	59362	168.460	1.42E-02	1.24E-01	9.14E-02	2.35E-01	2.81E-01
176	singlet	-72.076305	7.37	59460	168.182	4.30E-04	4.56E-02	-5.57E-03	-1.63E-02	4.87E-02
177	singlet	-72.076089	7.38	59507	168.049	4.65E-03	-7.37E-02	-1.08E-01	9.29E-02	1.60E-01
178	singlet	-72.075798	7.39	59571	167.869	7.12E-03	1.89E-01	-5.93E-02	3.08E-03	1.98E-01
179	singlet	-72.075715	7.39	59589	167.817	6.17E-04	-5.71E-02	-7.36E-03	-9.50E-03	5.83E-02
180	singlet	-72.075199	7.40	59703	167.499	2.07E-02	-2.48E-01	2.23E-01	-5.30E-02	3.37E-01
181	singlet	-72.074962	7.41	59755	167.353	8.52E-03	-1.39E-01	-1.07E-01	-1.26E-01	2.16E-01
182	singlet	-72.074693	7.42	59814	167.188	5.83E-03	6.52E-02	1.60E-01	-4.43E-02	1.79E-01
183	singlet	-72.074620	7.42	59830	167.143	6.01E-04	-3.69E-02	-4.41E-02	1.84E-03	5.75E-02
184	singlet	-72.074120	7.43	59939	166.837	1.74E-02	-1.76E-01	-2.89E-02	-2.52E-01	3.09E-01
185	singlet	-72.073322	7.45	60114	166.351	7.50E-03	7.85E-02	5.75E-02	1.77E-01	2.02E-01
186	singlet	-72.073101	7.46	60163	166.216	2.00E-02	3.12E-01	-5.95E-02	-9.23E-02	3.31E-01
187	singlet	-72.072839	7.47	60221	166.058	9.20E-03	1.28E-03	1.53E-01	-1.63E-01	2.24E-01
188	singlet	-72.072589	7.47	60275	165.907	1.12E-02	-2.42E-01	-4.13E-02	-2.54E-02	2.47E-01
189	singlet	-72.071945	7.49	60417	165.518	2.73E-02	-1.46E-01	-3.44E-01	-9.50E-02	3.85E-01
190	singlet	-72.071798	7.49	60449	165.431	1.31E-02	-2.39E-01	2.09E-03	1.20E-01	2.67E-01
191	singlet	-72.071422	7.50	60531	165.205	4.42E-02	4.67E-01	1.39E-01	-5.46E-02	4.90E-01
192	singlet	-72.070991	7.52	60626	164.947	2.02E-03	3.42E-02	-8.39E-02	-5.25E-02	1.04E-01
193	singlet	-72.070577	7.53	60717	164.700	1.26E-02	-1.65E-01	-4.80E-02	1.97E-01	2.62E-01
194	singlet	-72.070217	7.54	60796	164.486	5.66E-03	9.72E-02	1.32E-02	1.45E-01	1.75E-01
195	singlet	-72.069896	7.55	60867	164.296	1.17E-02	-2.32E-01	1.97E-02	-9.34E-02	2.51E-01
196	singlet	-72.069789	7.55	60890	164.232	6.51E-03	-1.35E-01	-5.49E-02	1.18E-01	1.87E-01
197	singlet	-72.068885	7.57	61088	163.699	1.94E-03	-1.02E-02	2.74E-02	9.81E-02	1.02E-01
198	singlet	-72.068408	7.59	61193	163.419	3.93E-03	-9.95E-02	-1.00E-01	-3.49E-02	1.45E-01
199	singlet	-72.068298	7.59	61217	163.354	7.08E-04	7.08E-03	7.04E-03	6.09E-02	6.17E-02
200	singlet	-72.068239	7.59	61230	163.320	1.72E-02	2.47E-01	-1.99E-02	1.75E-01	3.04E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.14Osc. strength : 5.01E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-6.6692	105a	-1.0319	48.87
100a	-6.6692	106a	-0.8268	22.35
100a	-6.6692	107a	-0.5393	1.2
101a	-6.6413	105a	-1.0319	6.69
101a	-6.6413	106a	-0.8268	4.87
104a	-5.9728	105a	-1.0319	13.93

2 singlet∆E (eV): 4.16Osc. strength : 4.59E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-6.6692	105a	-1.0319	1.24
100a	-6.6692	106a	-0.8268	9.6
101a	-6.6413	105a	-1.0319	41.89
101a	-6.6413	106a	-0.8268	28.53
101a	-6.6413	107a	-0.5393	1.52
103a	-6.2697	105a	-1.0319	1.91
104a	-5.9728	105a	-1.0319	11.27

3 singlet∆E (eV): 4.19Osc. strength : 3.34E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-6.6692	105a	-1.0319	12.22
101a	-6.6413	105a	-1.0319	2.16
101a	-6.6413	106a	-0.8268	8.89
104a	-5.9728	105a	-1.0319	71.72

4 singlet∆E (eV): 4.47Osc. strength : 8.73E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
104a	-5.9728	106a	-0.8268	84.87
104a	-5.9728	107a	-0.5393	8.97

5 singlet∆E (eV): 4.57Osc. strength : 5.74E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-6.6413	105a	-1.0319	1.43
103a	-6.2697	105a	-1.0319	88.94
103a	-6.2697	106a	-0.8268	4.42
104a	-5.9728	106a	-0.8268	1.61

6 singlet∆E (eV): 4.61Osc. strength : 1.32E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
103a	-6.2697	105a	-1.0319	1.39
104a	-5.9728	106a	-0.8268	8.87
104a	-5.9728	107a	-0.5393	84.18

7 singlet∆E (eV): 4.75Osc. strength : 4.73E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-6.4974	106a	-0.8268	1.49
103a	-6.2697	105a	-1.0319	3.58
103a	-6.2697	106a	-0.8268	51.73
103a	-6.2697	107a	-0.5393	8.48
104a	-5.9728	108a	-0.4109	29.3

8 singlet∆E (eV): 4.77Osc. strength : 1.27E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2727	107a	-0.5393	1.53
102a	-6.4974	105a	-1.0319	3.29
102a	-6.4974	106a	-0.8268	2
103a	-6.2697	106a	-0.8268	25.85
103a	-6.2697	107a	-0.5393	3.37
104a	-5.9728	108a	-0.4109	56.54

9 singlet∆E (eV): 4.82Osc. strength : 2.09E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2727	105a	-1.0319	1.29
102a	-6.4974	105a	-1.0319	86.61
103a	-6.2697	106a	-0.8268	3.05
104a	-5.9728	108a	-0.4109	1.63

10 singlet∆E (eV): 4.88Osc. strength : 3.26E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-6.4974	106a	-0.8268	1.28
103a	-6.2697	106a	-0.8268	10.18
103a	-6.2697	107a	-0.5393	55.72
103a	-6.2697	108a	-0.4109	25.38

11 singlet∆E (eV): 4.94Osc. strength : 1.69E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-6.4974	106a	-0.8268	77.8
102a	-6.4974	107a	-0.5393	9.5
104a	-5.9728	108a	-0.4109	2.12

12 singlet∆E (eV): 4.98Osc. strength : 5.42E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-6.4974	111a	0.0833	1.33
103a	-6.2697	110a	-0.0835	1.1
104a	-5.9728	109a	-0.1860	87.2
104a	-5.9728	110a	-0.0835	4.06

13 singlet∆E (eV): 5.04Osc. strength : 2.89E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-6.6692	107a	-0.5393	2.45
101a	-6.6413	108a	-0.4109	1.06
102a	-6.4974	106a	-0.8268	2.66
102a	-6.4974	107a	-0.5393	13.39
102a	-6.4974	108a	-0.4109	5.38
103a	-6.2697	107a	-0.5393	18.51
103a	-6.2697	108a	-0.4109	48.54

14 singlet∆E (eV): 5.07Osc. strength : 1.26E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-7.0485	112a	0.2033	1.16
102a	-6.4974	107a	-0.5393	11.2
102a	-6.4974	108a	-0.4109	1.68
102a	-6.4974	111a	0.0833	1.71
103a	-6.2697	109a	-0.1860	4
103a	-6.2697	110a	-0.0835	3.41
103a	-6.2697	112a	0.2033	1.05
104a	-5.9728	109a	-0.1860	4.77
104a	-5.9728	110a	-0.0835	61.3

15 singlet∆E (eV): 5.08Osc. strength : 4.52E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-7.1509	108a	-0.4109	1.01
102a	-6.4974	106a	-0.8268	6.8
102a	-6.4974	107a	-0.5393	47.8
102a	-6.4974	108a	-0.4109	1.7
103a	-6.2697	107a	-0.5393	8.52
103a	-6.2697	108a	-0.4109	13.45
104a	-5.9728	110a	-0.0835	14.7

16 singlet∆E (eV): 5.16Osc. strength : 7.98E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-7.0485	107a	-0.5393	2.57
100a	-6.6692	107a	-0.5393	4.42
100a	-6.6692	108a	-0.4109	3.24
101a	-6.6413	106a	-0.8268	1.16
101a	-6.6413	107a	-0.5393	7.61
102a	-6.4974	107a	-0.5393	7.94
102a	-6.4974	108a	-0.4109	56.26
103a	-6.2697	108a	-0.4109	1.22
103a	-6.2697	109a	-0.1860	1.04
103a	-6.2697	110a	-0.0835	1.86

17 singlet∆E (eV): 5.18Osc. strength : 1.59E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-7.1509	107a	-0.5393	1.44
98a	-7.1509	112a	0.2033	2.3
99a	-7.0485	112a	0.2033	4.38
100a	-6.6692	108a	-0.4109	1.73
101a	-6.6413	106a	-0.8268	1.05
101a	-6.6413	107a	-0.5393	7.45
101a	-6.6413	108a	-0.4109	3.28
102a	-6.4974	108a	-0.4109	13.56
103a	-6.2697	108a	-0.4109	2.77
103a	-6.2697	109a	-0.1860	20.59

18 singlet∆E (eV): 5.19Osc. strength : 5.33E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-6.6692	106a	-0.8268	4.1
100a	-6.6692	107a	-0.5393	21.69
100a	-6.6692	108a	-0.4109	20.13
101a	-6.6413	106a	-0.8268	2.84
101a	-6.6413	107a	-0.5393	21.12
102a	-6.4974	108a	-0.4109	9.26
103a	-6.2697	109a	-0.1860	4.66
103a	-6.2697	110a	-0.0835	4.35
104a	-5.9728	110a	-0.0835	1.86

19 singlet∆E (eV): 5.20Osc. strength : 1.93E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-6.6692	106a	-0.8268	4.62
100a	-6.6692	107a	-0.5393	26.95
101a	-6.6413	106a	-0.8268	1.74
101a	-6.6413	107a	-0.5393	15.71
101a	-6.6413	108a	-0.4109	34.37
103a	-6.2697	108a	-0.4109	3.71
103a	-6.2697	109a	-0.1860	2.72
103a	-6.2697	110a	-0.0835	2.5

20 singlet∆E (eV): 5.26Osc. strength : 3.80E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-7.0485	105a	-1.0319	4.41
100a	-6.6692	105a	-1.0319	5.95
100a	-6.6692	106a	-0.8268	6.55
101a	-6.6413	105a	-1.0319	39.78
101a	-6.6413	106a	-0.8268	36.11
101a	-6.6413	107a	-0.5393	1.77
101a	-6.6413	108a	-0.4109	2.52

21 singlet∆E (eV): 5.27Osc. strength : 2.48E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-6.4974	109a	-0.1860	16.19
102a	-6.4974	110a	-0.0835	3.56
103a	-6.2697	109a	-0.1860	1.5
104a	-5.9728	111a	0.0833	71.59

22 singlet∆E (eV): 5.31Osc. strength : 1.39E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2727	106a	-0.8268	2.1
98a	-7.1509	105a	-1.0319	1.07
99a	-7.0485	105a	-1.0319	28.7
100a	-6.6692	105a	-1.0319	21.24
100a	-6.6692	106a	-0.8268	25.01
100a	-6.6692	107a	-0.5393	3.03
100a	-6.6692	108a	-0.4109	2.2
101a	-6.6413	106a	-0.8268	9.85

23 singlet∆E (eV): 5.33Osc. strength : 1.57E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2727	105a	-1.0319	2
97a	-7.2727	106a	-0.8268	2.9
99a	-7.0485	105a	-1.0319	49.54
99a	-7.0485	106a	-0.8268	2.14
100a	-6.6692	105a	-1.0319	7.58
100a	-6.6692	106a	-0.8268	23.54
100a	-6.6692	107a	-0.5393	1.37
101a	-6.6413	105a	-1.0319	4.45

24 singlet∆E (eV): 5.40Osc. strength : 6.50E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-7.1509	105a	-1.0319	18.84
98a	-7.1509	106a	-0.8268	2.77
103a	-6.2697	109a	-0.1860	24.55
103a	-6.2697	110a	-0.0835	9.14
103a	-6.2697	113a	0.2350	5.29
104a	-5.9728	112a	0.2033	28.73

25 singlet∆E (eV): 5.41Osc. strength : 4.57E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2727	106a	-0.8268	1
98a	-7.1509	105a	-1.0319	32.36
98a	-7.1509	106a	-0.8268	3.82
98a	-7.1509	112a	0.2033	1.18
99a	-7.0485	105a	-1.0319	1.57
103a	-6.2697	110a	-0.0835	2.34
104a	-5.9728	112a	0.2033	50.52
104a	-5.9728	113a	0.2350	1.62

26 singlet∆E (eV): 5.42Osc. strength : 5.01E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2727	105a	-1.0319	1.19
97a	-7.2727	106a	-0.8268	1.22
98a	-7.1509	105a	-1.0319	24.89
98a	-7.1509	106a	-0.8268	1.36
99a	-7.0485	106a	-0.8268	3.39
103a	-6.2697	109a	-0.1860	17.64
103a	-6.2697	110a	-0.0835	22.06
103a	-6.2697	113a	0.2350	7.07
103a	-6.2697	114a	0.3440	1.18
104a	-5.9728	112a	0.2033	9.32

27 singlet∆E (eV): 5.48Osc. strength : 5.59E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2727	105a	-1.0319	47.56
98a	-7.1509	105a	-1.0319	5
98a	-7.1509	106a	-0.8268	4.32
99a	-7.0485	105a	-1.0319	4.01
99a	-7.0485	106a	-0.8268	27.17
104a	-5.9728	112a	0.2033	1.77

28 singlet∆E (eV): 5.56Osc. strength : 4.88E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-7.0485	106a	-0.8268	1.03
100a	-6.6692	109a	-0.1860	2.12
100a	-6.6692	111a	0.0833	5.34
101a	-6.6413	107a	-0.5393	1.18
101a	-6.6413	108a	-0.4109	1.16
101a	-6.6413	109a	-0.1860	32.66
101a	-6.6413	110a	-0.0835	10.03
101a	-6.6413	111a	0.0833	14.37
101a	-6.6413	113a	0.2350	1.4
101a	-6.6413	114a	0.3440	2.48

29 singlet∆E (eV): 5.57Osc. strength : 1.03E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2727	105a	-1.0319	2.19
97a	-7.2727	109a	-0.1860	1.16
97a	-7.2727	110a	-0.0835	1.2
98a	-7.1509	106a	-0.8268	3.51
99a	-7.0485	106a	-0.8268	4.07
99a	-7.0485	107a	-0.5393	1.45
100a	-6.6692	109a	-0.1860	2.88
100a	-6.6692	110a	-0.0835	1.31
101a	-6.6413	109a	-0.1860	5.51
101a	-6.6413	111a	0.0833	5.03

Warning: Σc²_i < 50 %

30 singlet∆E (eV): 5.58Osc. strength : 1.37E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
104a	-5.9728	113a	0.2350	40.32
104a	-5.9728	114a	0.3440	50.28
104a	-5.9728	115a	0.5691	1.09

31 singlet∆E (eV): 5.60Osc. strength : 6.72E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-7.1509	106a	-0.8268	1.13
99a	-7.0485	106a	-0.8268	2.57
100a	-6.6692	108a	-0.4109	1
100a	-6.6692	109a	-0.1860	27.21
100a	-6.6692	110a	-0.0835	8.86
100a	-6.6692	111a	0.0833	23.87
100a	-6.6692	113a	0.2350	1.55
100a	-6.6692	115a	0.5691	2.7
101a	-6.6413	109a	-0.1860	3.01
101a	-6.6413	111a	0.0833	5.64

32 singlet∆E (eV): 5.60Osc. strength : 3.54E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2727	105a	-1.0319	9.14
97a	-7.2727	106a	-0.8268	1.1
98a	-7.1509	106a	-0.8268	19.89
99a	-7.0485	106a	-0.8268	33.44
99a	-7.0485	107a	-0.5393	4.77
100a	-6.6692	109a	-0.1860	3.59
100a	-6.6692	110a	-0.0835	1.38
100a	-6.6692	111a	0.0833	2.75
101a	-6.6413	108a	-0.4109	1.35
101a	-6.6413	111a	0.0833	1.09

33 singlet∆E (eV): 5.64Osc. strength : 1.99E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-7.0485	109a	-0.1860	1.22
102a	-6.4974	111a	0.0833	2.94
103a	-6.2697	109a	-0.1860	1.55
104a	-5.9728	109a	-0.1860	1.06
104a	-5.9728	112a	0.2033	1.26
104a	-5.9728	113a	0.2350	41.18
104a	-5.9728	114a	0.3440	34.43
104a	-5.9728	116a	0.6626	1.88
104a	-5.9728	117a	0.7038	1.06
104a	-5.9728	118a	0.7553	1.46

34 singlet∆E (eV): 5.65Osc. strength : 1.36E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-8.1460	108a	-0.4109	1.44
96a	-8.0913	107a	-0.5393	1.05
99a	-7.0485	106a	-0.8268	3.12
99a	-7.0485	108a	-0.4109	2.06
100a	-6.6692	107a	-0.5393	13.29
100a	-6.6692	108a	-0.4109	1.9
101a	-6.6413	107a	-0.5393	26.56
101a	-6.6413	108a	-0.4109	41.5
101a	-6.6413	109a	-0.1860	1.54

35 singlet∆E (eV): 5.67Osc. strength : 5.35E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-8.1460	105a	-1.0319	1.32
95a	-8.1460	107a	-0.5393	2.78
95a	-8.1460	108a	-0.4109	2.43
97a	-7.2727	105a	-1.0319	2.63
97a	-7.2727	108a	-0.4109	1.85
98a	-7.1509	105a	-1.0319	3.27
98a	-7.1509	106a	-0.8268	20.77
99a	-7.0485	107a	-0.5393	25.16
99a	-7.0485	108a	-0.4109	1.86
100a	-6.6692	107a	-0.5393	3.13

36 singlet∆E (eV): 5.68Osc. strength : 1.13E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-8.1460	107a	-0.5393	1.91
95a	-8.1460	108a	-0.4109	1.55
97a	-7.2727	105a	-1.0319	13.92
98a	-7.1509	105a	-1.0319	1.56
98a	-7.1509	106a	-0.8268	7.64
98a	-7.1509	107a	-0.5393	4.39
99a	-7.0485	106a	-0.8268	5.45
99a	-7.0485	107a	-0.5393	7.74
99a	-7.0485	108a	-0.4109	1.58
100a	-6.6692	107a	-0.5393	3.1

Warning: Σc²_i < 50 %

37 singlet∆E (eV): 5.70Osc. strength : 3.49E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2727	105a	-1.0319	8.46
98a	-7.1509	105a	-1.0319	1.86
98a	-7.1509	106a	-0.8268	23.71
98a	-7.1509	107a	-0.5393	1.03
99a	-7.0485	106a	-0.8268	6.02
102a	-6.4974	109a	-0.1860	8.48
102a	-6.4974	110a	-0.0835	26.22
102a	-6.4974	111a	0.0833	1.69
103a	-6.2697	113a	0.2350	1.01
104a	-5.9728	111a	0.0833	8.55

38 singlet∆E (eV): 5.71Osc. strength : 1.29E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-8.1460	107a	-0.5393	1.88
95a	-8.1460	108a	-0.4109	1.06
96a	-8.0913	108a	-0.4109	2.58
98a	-7.1509	107a	-0.5393	4.6
99a	-7.0485	107a	-0.5393	15.49
100a	-6.6692	107a	-0.5393	15.04
100a	-6.6692	108a	-0.4109	39.86
101a	-6.6413	107a	-0.5393	8.36
101a	-6.6413	108a	-0.4109	2.16

39 singlet∆E (eV): 5.73Osc. strength : 1.94E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-7.1509	109a	-0.1860	1.19
101a	-6.6413	111a	0.0833	1.67
102a	-6.4974	111a	0.0833	4.7
103a	-6.2697	111a	0.0833	51.58
103a	-6.2697	113a	0.2350	16.6
103a	-6.2697	115a	0.5691	3.36
104a	-5.9728	114a	0.3440	3.22
104a	-5.9728	116a	0.6626	3.29

40 singlet∆E (eV): 5.77Osc. strength : 1.62E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2727	105a	-1.0319	1.11
97a	-7.2727	106a	-0.8268	41.62
98a	-7.1509	105a	-1.0319	1.61
99a	-7.0485	105a	-1.0319	1.84
102a	-6.4974	111a	0.0833	6.21
103a	-6.2697	109a	-0.1860	1.64
103a	-6.2697	110a	-0.0835	2.73
103a	-6.2697	111a	0.0833	14.59
103a	-6.2697	113a	0.2350	9.02
103a	-6.2697	114a	0.3440	2.04

41 singlet∆E (eV): 5.78Osc. strength : 2.91E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2727	106a	-0.8268	34.73
98a	-7.1509	105a	-1.0319	2.14
98a	-7.1509	107a	-0.5393	2.79
98a	-7.1509	108a	-0.4109	1.2
99a	-7.0485	105a	-1.0319	1.84
102a	-6.4974	111a	0.0833	4.86
103a	-6.2697	109a	-0.1860	3.25
103a	-6.2697	110a	-0.0835	1.97
103a	-6.2697	111a	0.0833	15.54
103a	-6.2697	112a	0.2033	1.24

42 singlet∆E (eV): 5.79Osc. strength : 1.39E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-8.1460	107a	-0.5393	1.16
95a	-8.1460	108a	-0.4109	4.09
96a	-8.0913	107a	-0.5393	8.35
96a	-8.0913	108a	-0.4109	1.43
98a	-7.1509	107a	-0.5393	2.11
98a	-7.1509	108a	-0.4109	12.51
99a	-7.0485	107a	-0.5393	13.44
99a	-7.0485	108a	-0.4109	28.64
101a	-6.6413	108a	-0.4109	4.31
103a	-6.2697	108a	-0.4109	1.07

43 singlet∆E (eV): 5.80Osc. strength : 7.16E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-8.0913	107a	-0.5393	1.29
97a	-7.2727	106a	-0.8268	1.14
98a	-7.1509	108a	-0.4109	1.51
99a	-7.0485	107a	-0.5393	1.42
99a	-7.0485	108a	-0.4109	3.51
99a	-7.0485	109a	-0.1860	3.06
102a	-6.4974	109a	-0.1860	4.79
102a	-6.4974	110a	-0.0835	4.21
102a	-6.4974	111a	0.0833	18.71
103a	-6.2697	109a	-0.1860	2.52

Warning: Σc²_i < 50 %

44 singlet∆E (eV): 5.83Osc. strength : 2.91E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-8.1460	107a	-0.5393	1.4
96a	-8.0913	105a	-1.0319	12.12
96a	-8.0913	107a	-0.5393	17.5
96a	-8.0913	108a	-0.4109	9.91
97a	-7.2727	105a	-1.0319	1.63
97a	-7.2727	107a	-0.5393	2.8
97a	-7.2727	108a	-0.4109	6.17
98a	-7.1509	107a	-0.5393	15.51
99a	-7.0485	106a	-0.8268	1.03
99a	-7.0485	107a	-0.5393	9.09

45 singlet∆E (eV): 5.87Osc. strength : 1.00E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-8.0913	105a	-1.0319	1.54
98a	-7.1509	106a	-0.8268	1.44
98a	-7.1509	107a	-0.5393	4.37
98a	-7.1509	109a	-0.1860	2.74
98a	-7.1509	110a	-0.0835	2.91
99a	-7.0485	107a	-0.5393	1.93
99a	-7.0485	109a	-0.1860	3.46
99a	-7.0485	110a	-0.0835	4.07
101a	-6.6413	109a	-0.1860	1.55
101a	-6.6413	110a	-0.0835	2.99

Warning: Σc²_i < 50 %

46 singlet∆E (eV): 5.89Osc. strength : 4.73E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-8.0913	105a	-1.0319	8.16
96a	-8.0913	107a	-0.5393	7.46
96a	-8.0913	108a	-0.4109	4.47
97a	-7.2727	106a	-0.8268	2.85
97a	-7.2727	107a	-0.5393	2.44
97a	-7.2727	108a	-0.4109	1.21
98a	-7.1509	107a	-0.5393	38.79
99a	-7.0485	108a	-0.4109	14.43
102a	-6.4974	108a	-0.4109	1.16
102a	-6.4974	111a	0.0833	1.73

47 singlet∆E (eV): 5.92Osc. strength : 3.66E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2727	112a	0.2033	1.23
102a	-6.4974	112a	0.2033	46.47
103a	-6.2697	112a	0.2033	1.9
103a	-6.2697	113a	0.2350	1.52
103a	-6.2697	114a	0.3440	29.59
103a	-6.2697	116a	0.6626	1.38
103a	-6.2697	118a	0.7553	1.81
103a	-6.2697	120a	0.9254	1.14
104a	-5.9728	115a	0.5691	2.46
104a	-5.9728	117a	0.7038	3.22

48 singlet∆E (eV): 5.93Osc. strength : 1.05E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2727	112a	0.2033	1.23
98a	-7.1509	107a	-0.5393	3.08
98a	-7.1509	108a	-0.4109	1.04
102a	-6.4974	111a	0.0833	3.92
102a	-6.4974	112a	0.2033	29.94
102a	-6.4974	114a	0.3440	1.33
103a	-6.2697	112a	0.2033	1.18
103a	-6.2697	113a	0.2350	1.5
103a	-6.2697	114a	0.3440	30.58
103a	-6.2697	116a	0.6626	1.29

49 singlet∆E (eV): 5.94Osc. strength : 1.45E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-6.4974	111a	0.0833	6.06
102a	-6.4974	112a	0.2033	8.89
102a	-6.4974	113a	0.2350	8.25
102a	-6.4974	114a	0.3440	4.48
103a	-6.2697	113a	0.2350	1.29
103a	-6.2697	114a	0.3440	8.45
103a	-6.2697	116a	0.6626	1.2
103a	-6.2697	118a	0.7553	1.12
104a	-5.9728	113a	0.2350	1.08
104a	-5.9728	115a	0.5691	28.21

50 singlet∆E (eV): 5.98Osc. strength : 9.62E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2727	109a	-0.1860	1.77
98a	-7.1509	111a	0.0833	1.06
99a	-7.0485	111a	0.0833	1.88
102a	-6.4974	111a	0.0833	3.17
102a	-6.4974	112a	0.2033	1.5
102a	-6.4974	113a	0.2350	1.48
102a	-6.4974	114a	0.3440	11.31
103a	-6.2697	111a	0.0833	1.13
104a	-5.9728	115a	0.5691	12.32
104a	-5.9728	116a	0.6626	43.69

51 singlet∆E (eV): 6.00Osc. strength : 1.25E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.4496	105a	-1.0319	5.17
94a	-8.2894	106a	-0.8268	3.29
95a	-8.1460	106a	-0.8268	1.85
95a	-8.1460	107a	-0.5393	1.43
96a	-8.0913	105a	-1.0319	6.05
96a	-8.0913	106a	-0.8268	3.56
96a	-8.0913	107a	-0.5393	4.48
96a	-8.0913	108a	-0.4109	4.84
97a	-7.2727	107a	-0.5393	19.21
98a	-7.1509	107a	-0.5393	2.09

52 singlet∆E (eV): 6.01Osc. strength : 4.63E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-8.1460	105a	-1.0319	4.79
95a	-8.1460	106a	-0.8268	2.27
95a	-8.1460	107a	-0.5393	2.1
95a	-8.1460	108a	-0.4109	2.53
96a	-8.0913	107a	-0.5393	1.69
97a	-7.2727	107a	-0.5393	8.84
98a	-7.1509	107a	-0.5393	2.09
99a	-7.0485	108a	-0.4109	6.55
101a	-6.6413	109a	-0.1860	17.97
101a	-6.6413	110a	-0.0835	35.31

53 singlet∆E (eV): 6.02Osc. strength : 1.50E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2727	107a	-0.5393	3.17
101a	-6.6413	109a	-0.1860	2.31
101a	-6.6413	110a	-0.0835	4.31
102a	-6.4974	111a	0.0833	16.08
102a	-6.4974	112a	0.2033	2.09
102a	-6.4974	114a	0.3440	2.79
102a	-6.4974	119a	0.9069	1.01
103a	-6.2697	114a	0.3440	1.68
104a	-5.9728	109a	-0.1860	1.24
104a	-5.9728	115a	0.5691	8.19

Warning: Σc²_i < 50 %

54 singlet∆E (eV): 6.03Osc. strength : 5.27E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-8.1460	105a	-1.0319	2.91
95a	-8.1460	107a	-0.5393	6.67
95a	-8.1460	108a	-0.4109	6.08
97a	-7.2727	107a	-0.5393	9.92
97a	-7.2727	108a	-0.4109	4.83
98a	-7.1509	107a	-0.5393	1.06
98a	-7.1509	108a	-0.4109	2.24
99a	-7.0485	107a	-0.5393	3.4
99a	-7.0485	108a	-0.4109	20.74
100a	-6.6692	109a	-0.1860	1.47

55 singlet∆E (eV): 6.05Osc. strength : 7.85E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-8.0913	105a	-1.0319	12.99
96a	-8.0913	106a	-0.8268	5.69
96a	-8.0913	107a	-0.5393	2.18
96a	-8.0913	108a	-0.4109	1.71
97a	-7.2727	107a	-0.5393	1.49
98a	-7.1509	108a	-0.4109	1.06
100a	-6.6692	109a	-0.1860	22.89
100a	-6.6692	110a	-0.0835	24.86
100a	-6.6692	111a	0.0833	1.44
104a	-5.9728	116a	0.6626	2.85

56 singlet∆E (eV): 6.05Osc. strength : 4.04E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.4496	105a	-1.0319	1.38
95a	-8.1460	105a	-1.0319	1.28
96a	-8.0913	105a	-1.0319	6.77
96a	-8.0913	106a	-0.8268	4.5
96a	-8.0913	107a	-0.5393	1
97a	-7.2727	107a	-0.5393	6.34
97a	-7.2727	109a	-0.1860	2.04
99a	-7.0485	111a	0.0833	1.83
100a	-6.6692	110a	-0.0835	1.64
102a	-6.4974	113a	0.2350	1.26

Warning: Σc²_i < 50 %

57 singlet∆E (eV): 6.06Osc. strength : 3.62E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.4496	105a	-1.0319	2.25
94a	-8.2894	106a	-0.8268	1.53
95a	-8.1460	108a	-0.4109	1.79
96a	-8.0913	105a	-1.0319	17.55
96a	-8.0913	106a	-0.8268	8.36
96a	-8.0913	107a	-0.5393	5.36
96a	-8.0913	108a	-0.4109	1.97
97a	-7.2727	107a	-0.5393	2.18
98a	-7.1509	108a	-0.4109	1.97
99a	-7.0485	108a	-0.4109	4.69

Warning: Σc²_i < 50 %

58 singlet∆E (eV): 6.07Osc. strength : 1.46E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-8.1460	105a	-1.0319	7.11
95a	-8.1460	106a	-0.8268	1.3
95a	-8.1460	107a	-0.5393	4.65
95a	-8.1460	108a	-0.4109	2.13
96a	-8.0913	108a	-0.4109	2.56
97a	-7.2727	107a	-0.5393	20.42
97a	-7.2727	108a	-0.4109	16.44
98a	-7.1509	107a	-0.5393	1.8
98a	-7.1509	108a	-0.4109	23.21
99a	-7.0485	107a	-0.5393	5.53

59 singlet∆E (eV): 6.13Osc. strength : 1.73E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.2894	105a	-1.0319	1.27
95a	-8.1460	105a	-1.0319	10.19
95a	-8.1460	106a	-0.8268	3.78
96a	-8.0913	106a	-0.8268	1.58
97a	-7.2727	108a	-0.4109	14.77
97a	-7.2727	109a	-0.1860	4.69
97a	-7.2727	110a	-0.0835	1.08
97a	-7.2727	111a	0.0833	1.23
98a	-7.1509	107a	-0.5393	1.08
98a	-7.1509	111a	0.0833	1.29

Warning: Σc²_i < 50 %

60 singlet∆E (eV): 6.14Osc. strength : 1.43E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.2894	105a	-1.0319	4.02
95a	-8.1460	105a	-1.0319	9.71
95a	-8.1460	106a	-0.8268	3.7
95a	-8.1460	107a	-0.5393	1.45
97a	-7.2727	107a	-0.5393	2.68
97a	-7.2727	108a	-0.4109	29.72
97a	-7.2727	109a	-0.1860	3.17
98a	-7.1509	107a	-0.5393	1.23
98a	-7.1509	108a	-0.4109	1.49
99a	-7.0485	109a	-0.1860	2.08

61 singlet∆E (eV): 6.15Osc. strength : 3.08E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2727	111a	0.0833	2.39
98a	-7.1509	109a	-0.1860	3.94
98a	-7.1509	111a	0.0833	1.08
99a	-7.0485	109a	-0.1860	11.45
99a	-7.0485	110a	-0.0835	2.78
100a	-6.6692	111a	0.0833	1.63
101a	-6.6413	109a	-0.1860	1.09
101a	-6.6413	110a	-0.0835	1.94
101a	-6.6413	111a	0.0833	1.55
102a	-6.4974	113a	0.2350	9.37

Warning: Σc²_i < 50 %

62 singlet∆E (eV): 6.16Osc. strength : 7.49E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-8.1460	105a	-1.0319	2.63
95a	-8.1460	106a	-0.8268	1.73
97a	-7.2727	109a	-0.1860	1.14
98a	-7.1509	108a	-0.4109	1.12
98a	-7.1509	113a	0.2350	1.03
99a	-7.0485	109a	-0.1860	8.48
99a	-7.0485	110a	-0.0835	1.41
100a	-6.6692	111a	0.0833	7.92
101a	-6.6413	109a	-0.1860	6.83
101a	-6.6413	110a	-0.0835	10.68

Warning: Σc²_i < 50 %

63 singlet∆E (eV): 6.17Osc. strength : 1.84E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2727	111a	0.0833	1.51
98a	-7.1509	109a	-0.1860	8.08
98a	-7.1509	110a	-0.0835	1.46
99a	-7.0485	109a	-0.1860	5.1
100a	-6.6692	109a	-0.1860	4.16
100a	-6.6692	110a	-0.0835	10.36
101a	-6.6413	109a	-0.1860	2.43
101a	-6.6413	110a	-0.0835	2.3
101a	-6.6413	111a	0.0833	16.63
101a	-6.6413	116a	0.6626	1.17

64 singlet∆E (eV): 6.18Osc. strength : 3.76E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-7.1509	109a	-0.1860	4.03
98a	-7.1509	110a	-0.0835	1.05
99a	-7.0485	109a	-0.1860	1.12
101a	-6.6413	109a	-0.1860	1.08
101a	-6.6413	111a	0.0833	3.98
102a	-6.4974	114a	0.3440	2.22
102a	-6.4974	119a	0.9069	1.85
102a	-6.4974	120a	0.9254	2.45
103a	-6.2697	111a	0.0833	1.67
103a	-6.2697	115a	0.5691	29.48

Warning: Σc²_i < 50 %

65 singlet∆E (eV): 6.19Osc. strength : 7.25E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.2894	106a	-0.8268	1.06
95a	-8.1460	105a	-1.0319	15.77
95a	-8.1460	106a	-0.8268	12.2
95a	-8.1460	107a	-0.5393	11.78
95a	-8.1460	108a	-0.4109	14.61
96a	-8.0913	105a	-1.0319	1.76
96a	-8.0913	106a	-0.8268	2.19
96a	-8.0913	107a	-0.5393	1.39
96a	-8.0913	108a	-0.4109	2.12
97a	-7.2727	107a	-0.5393	1.02

66 singlet∆E (eV): 6.19Osc. strength : 1.49E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2727	109a	-0.1860	1.22
97a	-7.2727	111a	0.0833	1.6
99a	-7.0485	109a	-0.1860	8.22
99a	-7.0485	110a	-0.0835	1.04
99a	-7.0485	111a	0.0833	1.71
100a	-6.6692	109a	-0.1860	1.38
100a	-6.6692	110a	-0.0835	3.3
100a	-6.6692	111a	0.0833	9.44
101a	-6.6413	109a	-0.1860	2.12
101a	-6.6413	110a	-0.0835	2.82

Warning: Σc²_i < 50 %

67 singlet∆E (eV): 6.20Osc. strength : 3.41E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-7.1509	109a	-0.1860	1.6
100a	-6.6692	109a	-0.1860	7.73
100a	-6.6692	110a	-0.0835	13.86
100a	-6.6692	111a	0.0833	11.55
100a	-6.6692	115a	0.5691	3.28
100a	-6.6692	116a	0.6626	1.95
100a	-6.6692	119a	0.9069	1.15
101a	-6.6413	111a	0.0833	5.75
102a	-6.4974	113a	0.2350	5.5
102a	-6.4974	114a	0.3440	13.13

68 singlet∆E (eV): 6.20Osc. strength : 1.80E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2727	109a	-0.1860	2.8
98a	-7.1509	109a	-0.1860	1.3
99a	-7.0485	109a	-0.1860	3.29
99a	-7.0485	110a	-0.0835	1.1
99a	-7.0485	111a	0.0833	2.11
100a	-6.6692	110a	-0.0835	1.67
100a	-6.6692	111a	0.0833	1.2
102a	-6.4974	111a	0.0833	1.42
103a	-6.2697	114a	0.3440	4.26
103a	-6.2697	115a	0.5691	1.39

Warning: Σc²_i < 50 %

69 singlet∆E (eV): 6.22Osc. strength : 9.75E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-7.0485	109a	-0.1860	3.84
99a	-7.0485	110a	-0.0835	1.13
100a	-6.6692	111a	0.0833	2.65
102a	-6.4974	113a	0.2350	38.51
103a	-6.2697	115a	0.5691	7.02
103a	-6.2697	116a	0.6626	6.65
103a	-6.2697	117a	0.7038	1.55
104a	-5.9728	115a	0.5691	4.16
104a	-5.9728	118a	0.7553	6.31
104a	-5.9728	119a	0.9069	2.46

70 singlet∆E (eV): 6.23Osc. strength : 6.70E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2727	109a	-0.1860	1.66
98a	-7.1509	109a	-0.1860	8.61
98a	-7.1509	110a	-0.0835	2.91
99a	-7.0485	111a	0.0833	1.04
99a	-7.0485	113a	0.2350	1.19
101a	-6.6413	111a	0.0833	2.28
101a	-6.6413	113a	0.2350	1.8
102a	-6.4974	114a	0.3440	9.08
102a	-6.4974	116a	0.6626	1.55
103a	-6.2697	115a	0.5691	4.55

Warning: Σc²_i < 50 %

71 singlet∆E (eV): 6.26Osc. strength : 4.19E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-7.1509	109a	-0.1860	8.27
99a	-7.0485	109a	-0.1860	1.92
102a	-6.4974	111a	0.0833	1.53
102a	-6.4974	113a	0.2350	2.15
102a	-6.4974	114a	0.3440	32.92
102a	-6.4974	119a	0.9069	1.07
104a	-5.9728	116a	0.6626	1.06
104a	-5.9728	117a	0.7038	2.6
104a	-5.9728	118a	0.7553	2.85
104a	-5.9728	120a	0.9254	1.71

72 singlet∆E (eV): 6.27Osc. strength : 4.92E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2727	109a	-0.1860	10.39
97a	-7.2727	110a	-0.0835	2.61
98a	-7.1509	109a	-0.1860	6.82
98a	-7.1509	110a	-0.0835	2.41
98a	-7.1509	111a	0.0833	1.3
98a	-7.1509	113a	0.2350	2.29
99a	-7.0485	109a	-0.1860	4.72
99a	-7.0485	110a	-0.0835	2.07
99a	-7.0485	111a	0.0833	3.58
99a	-7.0485	113a	0.2350	5.28

Warning: Σc²_i < 50 %

73 singlet∆E (eV): 6.31Osc. strength : 2.26E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2727	109a	-0.1860	1.13
98a	-7.1509	109a	-0.1860	2.78
100a	-6.6692	111a	0.0833	1.06
100a	-6.6692	116a	0.6626	1.95
100a	-6.6692	120a	0.9254	2.44
101a	-6.6413	111a	0.0833	15.09
101a	-6.6413	112a	0.2033	1.2
101a	-6.6413	113a	0.2350	1.77
101a	-6.6413	114a	0.3440	23.2
101a	-6.6413	116a	0.6626	3.01

74 singlet∆E (eV): 6.32Osc. strength : 2.10E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-6.6692	111a	0.0833	9.56
100a	-6.6692	113a	0.2350	10.62
100a	-6.6692	114a	0.3440	13.11
100a	-6.6692	115a	0.5691	5.66
100a	-6.6692	116a	0.6626	4.94
100a	-6.6692	118a	0.7553	1.82
100a	-6.6692	119a	0.9069	15.14
100a	-6.6692	120a	0.9254	6.26
100a	-6.6692	122a	1.1383	1.08
100a	-6.6692	124a	1.2519	1.14

75 singlet∆E (eV): 6.33Osc. strength : 2.67E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2727	109a	-0.1860	2.03
98a	-7.1509	109a	-0.1860	3.71
99a	-7.0485	109a	-0.1860	1.39
99a	-7.0485	113a	0.2350	1.2
100a	-6.6692	113a	0.2350	7.16
100a	-6.6692	114a	0.3440	1.89
100a	-6.6692	116a	0.6626	2.4
100a	-6.6692	120a	0.9254	2.89
101a	-6.6413	111a	0.0833	1.67
101a	-6.6413	112a	0.2033	7.49

Warning: Σc²_i < 50 %

76 singlet∆E (eV): 6.34Osc. strength : 9.19E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-7.1509	109a	-0.1860	3.41
99a	-7.0485	110a	-0.0835	9.68
101a	-6.6413	112a	0.2033	67.73
101a	-6.6413	113a	0.2350	1.21
104a	-5.9728	122a	1.1383	1.89

77 singlet∆E (eV): 6.36Osc. strength : 7.13E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.2894	105a	-1.0319	4.79
98a	-7.1509	109a	-0.1860	3.14
98a	-7.1509	110a	-0.0835	6.62
99a	-7.0485	109a	-0.1860	7.1
99a	-7.0485	110a	-0.0835	17.49
100a	-6.6692	112a	0.2033	10.37
100a	-6.6692	114a	0.3440	1.39
100a	-6.6692	119a	0.9069	1.82
100a	-6.6692	120a	0.9254	1.69
101a	-6.6413	112a	0.2033	6.07

78 singlet∆E (eV): 6.36Osc. strength : 1.60E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.2894	105a	-1.0319	1.49
98a	-7.1509	110a	-0.0835	1.34
100a	-6.6692	112a	0.2033	22.5
100a	-6.6692	114a	0.3440	6.45
100a	-6.6692	117a	0.7038	1.8
100a	-6.6692	119a	0.9069	4.7
100a	-6.6692	120a	0.9254	4.61
101a	-6.6413	112a	0.2033	2.3
101a	-6.6413	113a	0.2350	2.27
103a	-6.2697	116a	0.6626	1.1

Warning: Σc²_i < 50 %

79 singlet∆E (eV): 6.37Osc. strength : 7.05E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.4496	106a	-0.8268	1.01
94a	-8.2894	105a	-1.0319	7.95
99a	-7.0485	109a	-0.1860	1.57
99a	-7.0485	110a	-0.0835	2.01
100a	-6.6692	112a	0.2033	22.97
100a	-6.6692	114a	0.3440	2.03
100a	-6.6692	117a	0.7038	1.46
100a	-6.6692	120a	0.9254	1
101a	-6.6413	112a	0.2033	6.28
101a	-6.6413	114a	0.3440	4.43

80 singlet∆E (eV): 6.38Osc. strength : 9.44E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.4496	106a	-0.8268	2.62
94a	-8.2894	105a	-1.0319	23.9
95a	-8.1460	105a	-1.0319	1.3
97a	-7.2727	108a	-0.4109	1.42
97a	-7.2727	109a	-0.1860	1.21
98a	-7.1509	109a	-0.1860	1.32
98a	-7.1509	110a	-0.0835	11.41
99a	-7.0485	110a	-0.0835	4.7
100a	-6.6692	112a	0.2033	1.36
101a	-6.6413	112a	0.2033	1.14

81 singlet∆E (eV): 6.39Osc. strength : 3.99E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.2894	105a	-1.0319	3.51
98a	-7.1509	110a	-0.0835	4.07
100a	-6.6692	109a	-0.1860	1.03
100a	-6.6692	112a	0.2033	27.79
100a	-6.6692	113a	0.2350	9.35
100a	-6.6692	114a	0.3440	4.82
100a	-6.6692	117a	0.7038	3.35
100a	-6.6692	119a	0.9069	6.53
100a	-6.6692	120a	0.9254	5.71
100a	-6.6692	123a	1.1971	1.08

82 singlet∆E (eV): 6.40Osc. strength : 4.25E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2727	109a	-0.1860	1.2
98a	-7.1509	110a	-0.0835	10.9
99a	-7.0485	110a	-0.0835	8.09
100a	-6.6692	112a	0.2033	2.2
100a	-6.6692	113a	0.2350	5.77
100a	-6.6692	114a	0.3440	3
100a	-6.6692	119a	0.9069	1.2
102a	-6.4974	116a	0.6626	1.41
103a	-6.2697	115a	0.5691	3.51
103a	-6.2697	116a	0.6626	14.36

83 singlet∆E (eV): 6.40Osc. strength : 9.04E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.2894	105a	-1.0319	3.2
99a	-7.0485	110a	-0.0835	1.79
100a	-6.6692	112a	0.2033	3.61
100a	-6.6692	114a	0.3440	5.71
100a	-6.6692	119a	0.9069	3.01
101a	-6.6413	109a	-0.1860	1.06
101a	-6.6413	113a	0.2350	14.15
101a	-6.6413	114a	0.3440	13.67
101a	-6.6413	115a	0.5691	1.4
101a	-6.6413	117a	0.7038	2.86

84 singlet∆E (eV): 6.42Osc. strength : 2.48E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.2894	105a	-1.0319	4.71
99a	-7.0485	109a	-0.1860	1.01
99a	-7.0485	110a	-0.0835	1.72
100a	-6.6692	114a	0.3440	1.13
101a	-6.6413	113a	0.2350	2.03
101a	-6.6413	114a	0.3440	11.46
101a	-6.6413	117a	0.7038	1.17
101a	-6.6413	118a	0.7553	2.14
101a	-6.6413	119a	0.9069	1.82
101a	-6.6413	121a	1.0411	2.05

Warning: Σc²_i < 50 %

85 singlet∆E (eV): 6.45Osc. strength : 4.72E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2727	109a	-0.1860	12.12
97a	-7.2727	110a	-0.0835	29.88
98a	-7.1509	109a	-0.1860	5.82
98a	-7.1509	110a	-0.0835	13.22
99a	-7.0485	110a	-0.0835	1.75
99a	-7.0485	111a	0.0833	2.92
102a	-6.4974	109a	-0.1860	1.27
102a	-6.4974	110a	-0.0835	1.7
102a	-6.4974	114a	0.3440	1.02
102a	-6.4974	115a	0.5691	2.39

86 singlet∆E (eV): 6.46Osc. strength : 4.87E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.2894	105a	-1.0319	14.15
95a	-8.1460	105a	-1.0319	1.13
97a	-7.2727	108a	-0.4109	1.18
97a	-7.2727	109a	-0.1860	9.04
97a	-7.2727	110a	-0.0835	2.93
100a	-6.6692	113a	0.2350	1.92
100a	-6.6692	114a	0.3440	1.63
101a	-6.6413	114a	0.3440	1.13
102a	-6.4974	115a	0.5691	13.97
102a	-6.4974	116a	0.6626	2.42

Warning: Σc²_i < 50 %

87 singlet∆E (eV): 6.47Osc. strength : 2.13E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-6.6692	112a	0.2033	4.69
100a	-6.6692	113a	0.2350	39.14
100a	-6.6692	114a	0.3440	23.67
100a	-6.6692	116a	0.6626	3.3
100a	-6.6692	117a	0.7038	1.71
100a	-6.6692	118a	0.7553	4.15
100a	-6.6692	119a	0.9069	1.51
101a	-6.6413	113a	0.2350	4.07
101a	-6.6413	114a	0.3440	3.29
102a	-6.4974	115a	0.5691	1.33

88 singlet∆E (eV): 6.52Osc. strength : 4.44E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-8.0913	106a	-0.8268	1.43
97a	-7.2727	109a	-0.1860	3.86
98a	-7.1509	114a	0.3440	1.61
99a	-7.0485	110a	-0.0835	1.51
102a	-6.4974	115a	0.5691	4.99
102a	-6.4974	116a	0.6626	2.83
102a	-6.4974	117a	0.7038	12.38
102a	-6.4974	118a	0.7553	4.42
102a	-6.4974	119a	0.9069	1.04
102a	-6.4974	121a	1.0411	1.43

Warning: Σc²_i < 50 %

89 singlet∆E (eV): 6.52Osc. strength : 5.57E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-8.1460	105a	-1.0319	12.25
95a	-8.1460	106a	-0.8268	3.18
95a	-8.1460	108a	-0.4109	2.05
96a	-8.0913	105a	-1.0319	5.08
96a	-8.0913	106a	-0.8268	30.77
96a	-8.0913	108a	-0.4109	1.47
97a	-7.2727	109a	-0.1860	1.93
99a	-7.0485	111a	0.0833	2.21
100a	-6.6692	114a	0.3440	1.01
102a	-6.4974	115a	0.5691	4.22

90 singlet∆E (eV): 6.53Osc. strength : 2.47E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.2894	105a	-1.0319	2.25
95a	-8.1460	105a	-1.0319	6.49
95a	-8.1460	106a	-0.8268	1.15
95a	-8.1460	108a	-0.4109	1.49
96a	-8.0913	105a	-1.0319	4.04
96a	-8.0913	106a	-0.8268	24.94
96a	-8.0913	108a	-0.4109	1.2
97a	-7.2727	109a	-0.1860	1.81
98a	-7.1509	110a	-0.0835	1.2
99a	-7.0485	110a	-0.0835	1.27

Warning: Σc²_i < 50 %

91 singlet∆E (eV): 6.53Osc. strength : 6.52E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-8.1460	105a	-1.0319	2.78
95a	-8.1460	106a	-0.8268	19.35
96a	-8.0913	105a	-1.0319	4.65
96a	-8.0913	106a	-0.8268	4.59
96a	-8.0913	108a	-0.4109	1.63
97a	-7.2727	110a	-0.0835	3.85
98a	-7.1509	109a	-0.1860	1.1
99a	-7.0485	111a	0.0833	1.12
102a	-6.4974	115a	0.5691	1.77
102a	-6.4974	116a	0.6626	15.75

92 singlet∆E (eV): 6.54Osc. strength : 2.39E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.2894	105a	-1.0319	1.16
95a	-8.1460	105a	-1.0319	7.61
95a	-8.1460	106a	-0.8268	35.95
95a	-8.1460	108a	-0.4109	1.69
96a	-8.0913	105a	-1.0319	6.14
96a	-8.0913	106a	-0.8268	2.99
96a	-8.0913	108a	-0.4109	2.16
97a	-7.2727	110a	-0.0835	2
99a	-7.0485	111a	0.0833	3.39
102a	-6.4974	115a	0.5691	3.81

93 singlet∆E (eV): 6.56Osc. strength : 8.11E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-8.1460	106a	-0.8268	1.26
97a	-7.2727	110a	-0.0835	2.79
98a	-7.1509	109a	-0.1860	1.69
98a	-7.1509	110a	-0.0835	1.78
98a	-7.1509	111a	0.0833	5.85
98a	-7.1509	113a	0.2350	4.36
99a	-7.0485	109a	-0.1860	2.6
99a	-7.0485	110a	-0.0835	1.47
99a	-7.0485	111a	0.0833	34.85
99a	-7.0485	112a	0.2033	1.15

94 singlet∆E (eV): 6.58Osc. strength : 4.21E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2727	110a	-0.0835	6.56
98a	-7.1509	111a	0.0833	2.54
99a	-7.0485	111a	0.0833	2.84
102a	-6.4974	115a	0.5691	17.45
102a	-6.4974	116a	0.6626	21.5
103a	-6.2697	119a	0.9069	1.81
103a	-6.2697	120a	0.9254	5.24
103a	-6.2697	121a	1.0411	2.81
103a	-6.2697	123a	1.1971	1.21
104a	-5.9728	119a	0.9069	1.74

95 singlet∆E (eV): 6.60Osc. strength : 1.61E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2727	109a	-0.1860	5.73
97a	-7.2727	110a	-0.0835	3.28
97a	-7.2727	111a	0.0833	1.38
97a	-7.2727	113a	0.2350	2.57
98a	-7.1509	109a	-0.1860	4.32
98a	-7.1509	110a	-0.0835	1.12
98a	-7.1509	111a	0.0833	9.58
98a	-7.1509	113a	0.2350	14.89
99a	-7.0485	109a	-0.1860	1.88
99a	-7.0485	111a	0.0833	10.54

96 singlet∆E (eV): 6.61Osc. strength : 8.02E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2727	111a	0.0833	1.77
98a	-7.1509	111a	0.0833	1.06
102a	-6.4974	115a	0.5691	5.1
102a	-6.4974	116a	0.6626	4.15
102a	-6.4974	119a	0.9069	3.75
102a	-6.4974	120a	0.9254	6.22
102a	-6.4974	122a	1.1383	1.16
104a	-5.9728	119a	0.9069	2.68
104a	-5.9728	120a	0.9254	3.49
104a	-5.9728	122a	1.1383	1.89

Warning: Σc²_i < 50 %

97 singlet∆E (eV): 6.64Osc. strength : 1.87E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2727	110a	-0.0835	1.3
98a	-7.1509	110a	-0.0835	4.67
98a	-7.1509	111a	0.0833	2.11
98a	-7.1509	112a	0.2033	2.72
98a	-7.1509	114a	0.3440	2.9
99a	-7.0485	112a	0.2033	29.33
99a	-7.0485	113a	0.2350	2.57
99a	-7.0485	114a	0.3440	12.53
101a	-6.6413	117a	0.7038	1.13
102a	-6.4974	117a	0.7038	2.84

98 singlet∆E (eV): 6.64Osc. strength : 4.93E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2727	109a	-0.1860	8.67
97a	-7.2727	110a	-0.0835	3.76
97a	-7.2727	116a	0.6626	1
98a	-7.1509	109a	-0.1860	1
98a	-7.1509	110a	-0.0835	2.05
98a	-7.1509	111a	0.0833	37.83
99a	-7.0485	111a	0.0833	2.9
99a	-7.0485	112a	0.2033	2.42
102a	-6.4974	116a	0.6626	3.44
102a	-6.4974	118a	0.7553	12.57

99 singlet∆E (eV): 6.66Osc. strength : 2.75E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2727	110a	-0.0835	3.16
98a	-7.1509	111a	0.0833	1.29
98a	-7.1509	112a	0.2033	1.12
99a	-7.0485	111a	0.0833	1.15
99a	-7.0485	112a	0.2033	2.25
99a	-7.0485	114a	0.3440	1.05
100a	-6.6692	114a	0.3440	1.55
102a	-6.4974	116a	0.6626	1.24
102a	-6.4974	117a	0.7038	27.35
102a	-6.4974	118a	0.7553	4.18

Warning: Σc²_i < 50 %

100 singlet∆E (eV): 6.67Osc. strength : 1.87E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.4496	105a	-1.0319	4.56
94a	-8.2894	106a	-0.8268	4.55
98a	-7.1509	111a	0.0833	1.88
99a	-7.0485	111a	0.0833	1.12
99a	-7.0485	112a	0.2033	1.23
99a	-7.0485	113a	0.2350	5.46
100a	-6.6692	113a	0.2350	1.87
101a	-6.6413	113a	0.2350	5.53
101a	-6.6413	115a	0.5691	13.01
101a	-6.6413	116a	0.6626	1.13

Warning: Σc²_i < 50 %

101 singlet∆E (eV): 6.68Osc. strength : 2.29E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.2894	106a	-0.8268	1.01
97a	-7.2727	109a	-0.1860	1.93
97a	-7.2727	110a	-0.0835	3.4
97a	-7.2727	111a	0.0833	7.88
98a	-7.1509	111a	0.0833	5.17
98a	-7.1509	112a	0.2033	1.53
99a	-7.0485	111a	0.0833	1
99a	-7.0485	112a	0.2033	1.72
99a	-7.0485	115a	0.5691	1.26
100a	-6.6692	115a	0.5691	2.22

Warning: Σc²_i < 50 %

102 singlet∆E (eV): 6.69Osc. strength : 9.52E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.4496	105a	-1.0319	1.2
97a	-7.2727	110a	-0.0835	2.07
97a	-7.2727	111a	0.0833	2.9
98a	-7.1509	110a	-0.0835	1.14
98a	-7.1509	111a	0.0833	1.39
98a	-7.1509	112a	0.2033	7.38
99a	-7.0485	110a	-0.0835	3.05
99a	-7.0485	112a	0.2033	8.84
99a	-7.0485	114a	0.3440	1.39
101a	-6.6413	115a	0.5691	1.22

Warning: Σc²_i < 50 %

103 singlet∆E (eV): 6.70Osc. strength : 1.52E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2727	109a	-0.1860	3.01
97a	-7.2727	110a	-0.0835	1.13
98a	-7.1509	110a	-0.0835	1.52
98a	-7.1509	112a	0.2033	8.11
99a	-7.0485	110a	-0.0835	2.32
99a	-7.0485	112a	0.2033	15.08
99a	-7.0485	114a	0.3440	1.34
100a	-6.6692	115a	0.5691	1.92
100a	-6.6692	117a	0.7038	1.02
101a	-6.6413	115a	0.5691	1.29

Warning: Σc²_i < 50 %

104 singlet∆E (eV): 6.71Osc. strength : 2.84E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2727	111a	0.0833	3.38
99a	-7.0485	112a	0.2033	1.96
100a	-6.6692	111a	0.0833	3.58
100a	-6.6692	113a	0.2350	4.95
100a	-6.6692	114a	0.3440	3.49
100a	-6.6692	115a	0.5691	17.86
100a	-6.6692	116a	0.6626	5.97
100a	-6.6692	117a	0.7038	4.23
100a	-6.6692	119a	0.9069	1.91
100a	-6.6692	120a	0.9254	2.11

Warning: Σc²_i < 50 %

105 singlet∆E (eV): 6.71Osc. strength : 1.07E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.4496	105a	-1.0319	5.2
94a	-8.2894	106a	-0.8268	3.65
97a	-7.2727	110a	-0.0835	2.23
97a	-7.2727	111a	0.0833	8.48
98a	-7.1509	112a	0.2033	2.12
99a	-7.0485	112a	0.2033	2.93
99a	-7.0485	113a	0.2350	2.26
99a	-7.0485	115a	0.5691	1.29
100a	-6.6692	115a	0.5691	12.57
100a	-6.6692	120a	0.9254	1.96

Warning: Σc²_i < 50 %

106 singlet∆E (eV): 6.72Osc. strength : 7.47E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.4496	105a	-1.0319	2.86
94a	-8.2894	106a	-0.8268	2.47
98a	-7.1509	111a	0.0833	1.67
98a	-7.1509	113a	0.2350	1.26
99a	-7.0485	114a	0.3440	3.95
99a	-7.0485	119a	0.9069	1.1
100a	-6.6692	114a	0.3440	1.47
101a	-6.6413	117a	0.7038	1.94
102a	-6.4974	116a	0.6626	2.1
102a	-6.4974	118a	0.7553	4.6

Warning: Σc²_i < 50 %

107 singlet∆E (eV): 6.73Osc. strength : 6.93E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.4496	105a	-1.0319	5.24
97a	-7.2727	111a	0.0833	29.94
97a	-7.2727	119a	0.9069	1.1
98a	-7.1509	109a	-0.1860	1.75
98a	-7.1509	110a	-0.0835	1.39
98a	-7.1509	112a	0.2033	4.17
99a	-7.0485	109a	-0.1860	1.5
99a	-7.0485	112a	0.2033	1.11
99a	-7.0485	114a	0.3440	3.55
99a	-7.0485	120a	0.9254	1.12

108 singlet∆E (eV): 6.73Osc. strength : 2.64E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.4496	105a	-1.0319	4.6
94a	-8.2894	106a	-0.8268	2.7
95a	-8.1460	107a	-0.5393	1.13
95a	-8.1460	109a	-0.1860	1.1
97a	-7.2727	111a	0.0833	2.09
98a	-7.1509	112a	0.2033	16.64
98a	-7.1509	113a	0.2350	3.87
98a	-7.1509	114a	0.3440	5.03
99a	-7.0485	113a	0.2350	1.71
99a	-7.0485	114a	0.3440	3.17

Warning: Σc²_i < 50 %

109 singlet∆E (eV): 6.75Osc. strength : 2.03E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2727	111a	0.0833	2.83
98a	-7.1509	113a	0.2350	3.86
99a	-7.0485	113a	0.2350	1.71
99a	-7.0485	114a	0.3440	1.33
100a	-6.6692	114a	0.3440	1.02
100a	-6.6692	115a	0.5691	1.71
100a	-6.6692	117a	0.7038	3.05
101a	-6.6413	111a	0.0833	1.36
101a	-6.6413	114a	0.3440	3.98
101a	-6.6413	115a	0.5691	3.6

Warning: Σc²_i < 50 %

110 singlet∆E (eV): 6.75Osc. strength : 7.59E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.4496	105a	-1.0319	2.61
97a	-7.2727	111a	0.0833	1.29
97a	-7.2727	114a	0.3440	1.88
98a	-7.1509	112a	0.2033	5.03
98a	-7.1509	113a	0.2350	10.09
98a	-7.1509	114a	0.3440	5.61
98a	-7.1509	115a	0.5691	1.69
98a	-7.1509	117a	0.7038	1.57
99a	-7.0485	113a	0.2350	4.99
99a	-7.0485	114a	0.3440	2.38

Warning: Σc²_i < 50 %

111 singlet∆E (eV): 6.76Osc. strength : 2.38E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.4496	105a	-1.0319	2.46
97a	-7.2727	111a	0.0833	1.83
97a	-7.2727	112a	0.2033	3.25
98a	-7.1509	113a	0.2350	3.01
98a	-7.1509	114a	0.3440	2.02
99a	-7.0485	112a	0.2033	1.17
99a	-7.0485	113a	0.2350	2.28
99a	-7.0485	114a	0.3440	8.31
100a	-6.6692	117a	0.7038	1.48
101a	-6.6413	114a	0.3440	1.55

Warning: Σc²_i < 50 %

112 singlet∆E (eV): 6.77Osc. strength : 1.92E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.2894	106a	-0.8268	9.49
94a	-8.2894	107a	-0.5393	3.07
95a	-8.1460	109a	-0.1860	1.31
95a	-8.1460	110a	-0.0835	2.06
97a	-7.2727	110a	-0.0835	6.32
98a	-7.1509	110a	-0.0835	1.18
98a	-7.1509	112a	0.2033	22.12
98a	-7.1509	113a	0.2350	2.06
99a	-7.0485	110a	-0.0835	1.97
100a	-6.6692	114a	0.3440	1.81

113 singlet∆E (eV): 6.78Osc. strength : 1.84E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.4496	105a	-1.0319	19.49
94a	-8.2894	106a	-0.8268	17.47
94a	-8.2894	107a	-0.5393	3.88
97a	-7.2727	110a	-0.0835	1.75
97a	-7.2727	113a	0.2350	4.08
97a	-7.2727	114a	0.3440	7.29
98a	-7.1509	110a	-0.0835	1.5
98a	-7.1509	112a	0.2033	1.05
99a	-7.0485	114a	0.3440	2.34
99a	-7.0485	117a	0.7038	1.65

114 singlet∆E (eV): 6.78Osc. strength : 4.09E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.4496	105a	-1.0319	1.23
94a	-8.2894	106a	-0.8268	8.82
94a	-8.2894	107a	-0.5393	2
100a	-6.6692	113a	0.2350	1.58
100a	-6.6692	114a	0.3440	5.28
100a	-6.6692	115a	0.5691	6.54
100a	-6.6692	116a	0.6626	6.2
100a	-6.6692	118a	0.7553	3.84
100a	-6.6692	121a	1.0411	1.29
100a	-6.6692	124a	1.2519	1.08

Warning: Σc²_i < 50 %

115 singlet∆E (eV): 6.79Osc. strength : 3.40E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.4496	105a	-1.0319	1.82
93a	-8.4496	106a	-0.8268	1.24
94a	-8.2894	105a	-1.0319	1.34
94a	-8.2894	106a	-0.8268	4.73
97a	-7.2727	111a	0.0833	1.84
98a	-7.1509	114a	0.3440	1.31
100a	-6.6692	113a	0.2350	1.15
100a	-6.6692	114a	0.3440	3.35
100a	-6.6692	115a	0.5691	3.36
100a	-6.6692	116a	0.6626	16.31

Warning: Σc²_i < 50 %

116 singlet∆E (eV): 6.80Osc. strength : 2.73E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.4496	105a	-1.0319	5.12
94a	-8.2894	106a	-0.8268	2.02
97a	-7.2727	112a	0.2033	8.85
97a	-7.2727	113a	0.2350	1.37
97a	-7.2727	114a	0.3440	1.81
98a	-7.1509	112a	0.2033	1.17
98a	-7.1509	113a	0.2350	1.14
99a	-7.0485	112a	0.2033	1.36
99a	-7.0485	114a	0.3440	3.94
100a	-6.6692	116a	0.6626	2.64

Warning: Σc²_i < 50 %

117 singlet∆E (eV): 6.80Osc. strength : 3.42E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.4496	105a	-1.0319	3.24
94a	-8.2894	106a	-0.8268	2.94
97a	-7.2727	112a	0.2033	13.8
97a	-7.2727	113a	0.2350	2.48
97a	-7.2727	114a	0.3440	4.53
98a	-7.1509	112a	0.2033	2.12
98a	-7.1509	113a	0.2350	2.84
98a	-7.1509	114a	0.3440	4.61
99a	-7.0485	112a	0.2033	2.15
99a	-7.0485	114a	0.3440	5.95

Warning: Σc²_i < 50 %

118 singlet∆E (eV): 6.80Osc. strength : 3.49E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.4496	105a	-1.0319	7.19
93a	-8.4496	106a	-0.8268	1.29
94a	-8.2894	106a	-0.8268	2.69
97a	-7.2727	112a	0.2033	37.88
97a	-7.2727	113a	0.2350	5.65
97a	-7.2727	114a	0.3440	6.24
98a	-7.1509	114a	0.3440	4.3
99a	-7.0485	116a	0.6626	2.79
99a	-7.0485	117a	0.7038	1.05
102a	-6.4974	112a	0.2033	1.42

119 singlet∆E (eV): 6.82Osc. strength : 4.11E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.4496	106a	-0.8268	2.41
94a	-8.2894	105a	-1.0319	1.09
100a	-6.6692	111a	0.0833	1.46
100a	-6.6692	114a	0.3440	1.28
100a	-6.6692	115a	0.5691	4.01
100a	-6.6692	116a	0.6626	3.84
100a	-6.6692	117a	0.7038	13.05
100a	-6.6692	118a	0.7553	7.73
100a	-6.6692	120a	0.9254	2.49
100a	-6.6692	122a	1.1383	5.18

Warning: Σc²_i < 50 %

120 singlet∆E (eV): 6.83Osc. strength : 1.05E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2727	112a	0.2033	2.34
97a	-7.2727	114a	0.3440	1.43
98a	-7.1509	114a	0.3440	2.96
100a	-6.6692	111a	0.0833	1.18
100a	-6.6692	117a	0.7038	15.16
100a	-6.6692	118a	0.7553	6.65
100a	-6.6692	120a	0.9254	1.19
100a	-6.6692	122a	1.1383	2.2
101a	-6.6413	114a	0.3440	1.01
101a	-6.6413	116a	0.6626	4.53

Warning: Σc²_i < 50 %

121 singlet∆E (eV): 6.83Osc. strength : 3.13E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.4496	105a	-1.0319	2.03
95a	-8.1460	107a	-0.5393	2.66
95a	-8.1460	108a	-0.4109	5.34
96a	-8.0913	105a	-1.0319	1.09
96a	-8.0913	106a	-0.8268	1.92
96a	-8.0913	107a	-0.5393	32.62
96a	-8.0913	108a	-0.4109	45.46

122 singlet∆E (eV): 6.85Osc. strength : 3.32E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.4496	106a	-0.8268	1.18
95a	-8.1460	105a	-1.0319	2.48
95a	-8.1460	106a	-0.8268	1.35
95a	-8.1460	107a	-0.5393	39.11
95a	-8.1460	108a	-0.4109	34.46
96a	-8.0913	107a	-0.5393	3.08
96a	-8.0913	108a	-0.4109	1.37
98a	-7.1509	113a	0.2350	2.18
98a	-7.1509	114a	0.3440	1.99
99a	-7.0485	113a	0.2350	1.13

123 singlet∆E (eV): 6.86Osc. strength : 1.53E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-7.1509	113a	0.2350	2.37
99a	-7.0485	114a	0.3440	2.42
101a	-6.6413	116a	0.6626	1.17
101a	-6.6413	117a	0.7038	3.18
101a	-6.6413	118a	0.7553	1.09
102a	-6.4974	119a	0.9069	17.87
102a	-6.4974	120a	0.9254	5.45
103a	-6.2697	119a	0.9069	6.56
103a	-6.2697	122a	1.1383	1.79
103a	-6.2697	123a	1.1971	16.19

124 singlet∆E (eV): 6.87Osc. strength : 1.30E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.4496	106a	-0.8268	4.67
94a	-8.2894	106a	-0.8268	5.3
95a	-8.1460	107a	-0.5393	5.51
95a	-8.1460	108a	-0.4109	2.99
96a	-8.0913	108a	-0.4109	1.63
97a	-7.2727	111a	0.0833	1.3
97a	-7.2727	112a	0.2033	1.69
97a	-7.2727	114a	0.3440	2.74
98a	-7.1509	111a	0.0833	1.25
98a	-7.1509	113a	0.2350	13.29

Warning: Σc²_i < 50 %

125 singlet∆E (eV): 6.88Osc. strength : 2.57E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.4496	106a	-0.8268	15.92
94a	-8.2894	105a	-1.0319	3.07
97a	-7.2727	111a	0.0833	1.53
97a	-7.2727	112a	0.2033	2.18
97a	-7.2727	113a	0.2350	1.26
98a	-7.1509	113a	0.2350	1.7
98a	-7.1509	114a	0.3440	2.79
99a	-7.0485	113a	0.2350	1.39
99a	-7.0485	114a	0.3440	5.83
100a	-6.6692	116a	0.6626	1.36

Warning: Σc²_i < 50 %

126 singlet∆E (eV): 6.90Osc. strength : 1.90E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.4496	106a	-0.8268	3.16
94a	-8.2894	107a	-0.5393	1.29
97a	-7.2727	113a	0.2350	1.61
97a	-7.2727	114a	0.3440	1.52
99a	-7.0485	113a	0.2350	1.05
102a	-6.4974	119a	0.9069	1.13
102a	-6.4974	120a	0.9254	1.8
103a	-6.2697	119a	0.9069	3.12
103a	-6.2697	120a	0.9254	7.54
103a	-6.2697	122a	1.1383	6.76

Warning: Σc²_i < 50 %

127 singlet∆E (eV): 6.92Osc. strength : 2.82E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2727	112a	0.2033	1.27
97a	-7.2727	113a	0.2350	10.31
98a	-7.1509	114a	0.3440	1.41
99a	-7.0485	113a	0.2350	2.07
99a	-7.0485	114a	0.3440	1.39
99a	-7.0485	115a	0.5691	1.58
100a	-6.6692	115a	0.5691	2.82
100a	-6.6692	116a	0.6626	5.22
100a	-6.6692	117a	0.7038	7.34
100a	-6.6692	118a	0.7553	6.85

Warning: Σc²_i < 50 %

128 singlet∆E (eV): 6.92Osc. strength : 1.53E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.4496	106a	-0.8268	4.88
94a	-8.2894	107a	-0.5393	2.87
97a	-7.2727	113a	0.2350	9.5
98a	-7.1509	113a	0.2350	2.47
98a	-7.1509	114a	0.3440	2.63
98a	-7.1509	115a	0.5691	1.46
99a	-7.0485	113a	0.2350	2.26
99a	-7.0485	114a	0.3440	3.27
100a	-6.6692	115a	0.5691	2.27
100a	-6.6692	116a	0.6626	5.31

Warning: Σc²_i < 50 %

129 singlet∆E (eV): 6.92Osc. strength : 1.73E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.4496	106a	-0.8268	38.59
93a	-8.4496	107a	-0.5393	1.59
94a	-8.2894	105a	-1.0319	2.56
97a	-7.2727	112a	0.2033	1.87
101a	-6.6413	115a	0.5691	1.06
101a	-6.6413	118a	0.7553	4.36
101a	-6.6413	119a	0.9069	1.36
102a	-6.4974	120a	0.9254	5.03
102a	-6.4974	121a	1.0411	3.21
102a	-6.4974	123a	1.1971	2.14

130 singlet∆E (eV): 6.93Osc. strength : 8.69E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.4496	106a	-0.8268	2.02
94a	-8.2894	107a	-0.5393	3.96
97a	-7.2727	114a	0.3440	1.26
99a	-7.0485	114a	0.3440	1.45
100a	-6.6692	116a	0.6626	4.72
100a	-6.6692	117a	0.7038	4.3
100a	-6.6692	118a	0.7553	22.8
100a	-6.6692	119a	0.9069	1.9
100a	-6.6692	121a	1.0411	1.72
100a	-6.6692	126a	1.5171	1.14

Warning: Σc²_i < 50 %

131 singlet∆E (eV): 6.94Osc. strength : 2.96E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.4496	105a	-1.0319	1.18
93a	-8.4496	108a	-0.4109	1.31
94a	-8.2894	106a	-0.8268	3.4
94a	-8.2894	107a	-0.5393	32.85
97a	-7.2727	112a	0.2033	2.81
97a	-7.2727	114a	0.3440	3.22
98a	-7.1509	114a	0.3440	1.14
99a	-7.0485	114a	0.3440	2.88
99a	-7.0485	116a	0.6626	2.86
100a	-6.6692	117a	0.7038	1.68

132 singlet∆E (eV): 6.95Osc. strength : 2.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.2894	107a	-0.5393	1.52
97a	-7.2727	112a	0.2033	1.6
97a	-7.2727	113a	0.2350	5.61
98a	-7.1509	114a	0.3440	2.39
102a	-6.4974	121a	1.0411	1.05
103a	-6.2697	120a	0.9254	2.97
103a	-6.2697	121a	1.0411	1.18
103a	-6.2697	123a	1.1971	14.79
103a	-6.2697	124a	1.2519	40.33
103a	-6.2697	125a	1.2924	6.28

133 singlet∆E (eV): 6.97Osc. strength : 1.99E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.4496	106a	-0.8268	2.42
94a	-8.2894	106a	-0.8268	1.38
94a	-8.2894	107a	-0.5393	16.59
97a	-7.2727	112a	0.2033	6.94
97a	-7.2727	114a	0.3440	4.35
98a	-7.1509	114a	0.3440	8.35
99a	-7.0485	112a	0.2033	1.08
99a	-7.0485	114a	0.3440	2.38
99a	-7.0485	116a	0.6626	1.55
101a	-6.6413	118a	0.7553	1.32

Warning: Σc²_i < 50 %

134 singlet∆E (eV): 6.98Osc. strength : 5.78E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-7.1509	114a	0.3440	1.44
99a	-7.0485	116a	0.6626	1.21
100a	-6.6692	115a	0.5691	1.33
100a	-6.6692	116a	0.6626	1.65
100a	-6.6692	123a	1.1971	1.87
101a	-6.6413	114a	0.3440	1.26
101a	-6.6413	118a	0.7553	6.57
101a	-6.6413	120a	0.9254	3.69
101a	-6.6413	121a	1.0411	42.41
101a	-6.6413	122a	1.1383	4.97

135 singlet∆E (eV): 6.99Osc. strength : 1.43E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.2894	106a	-0.8268	1.18
94a	-8.2894	107a	-0.5393	5.31
97a	-7.2727	113a	0.2350	3.9
97a	-7.2727	114a	0.3440	1.59
98a	-7.1509	114a	0.3440	1.19
99a	-7.0485	114a	0.3440	1.16
99a	-7.0485	118a	0.7553	1.26
100a	-6.6692	121a	1.0411	3.39
101a	-6.6413	116a	0.6626	1.28
101a	-6.6413	121a	1.0411	2.81

Warning: Σc²_i < 50 %

136 singlet∆E (eV): 6.99Osc. strength : 1.88E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2727	113a	0.2350	2.25
97a	-7.2727	114a	0.3440	1.66
100a	-6.6692	115a	0.5691	4.84
100a	-6.6692	118a	0.7553	2.61
100a	-6.6692	119a	0.9069	1.17
100a	-6.6692	120a	0.9254	2.52
100a	-6.6692	121a	1.0411	41.28
100a	-6.6692	122a	1.1383	4.2
100a	-6.6692	123a	1.1971	5.88
100a	-6.6692	127a	1.5925	1.04

137 singlet∆E (eV): 7.01Osc. strength : 5.49E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.4496	106a	-0.8268	1.32
94a	-8.2894	106a	-0.8268	1.18
94a	-8.2894	107a	-0.5393	1.42
96a	-8.0913	109a	-0.1860	1.92
97a	-7.2727	113a	0.2350	9.91
97a	-7.2727	114a	0.3440	6.69
100a	-6.6692	121a	1.0411	7.43
102a	-6.4974	119a	0.9069	1.42
102a	-6.4974	120a	0.9254	8.03
102a	-6.4974	121a	1.0411	6.41

Warning: Σc²_i < 50 %

138 singlet∆E (eV): 7.03Osc. strength : 1.82E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2727	111a	0.0833	1.56
97a	-7.2727	113a	0.2350	7.28
98a	-7.1509	115a	0.5691	6.03
98a	-7.1509	116a	0.6626	1.49
98a	-7.1509	117a	0.7038	2.47
98a	-7.1509	118a	0.7553	3.41
99a	-7.0485	115a	0.5691	22.6
99a	-7.0485	116a	0.6626	11.29
99a	-7.0485	117a	0.7038	9.58
99a	-7.0485	118a	0.7553	3.43

139 singlet∆E (eV): 7.04Osc. strength : 5.91E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2727	111a	0.0833	1.29
97a	-7.2727	116a	0.6626	1.28
98a	-7.1509	111a	0.0833	1.75
98a	-7.1509	114a	0.3440	1.74
98a	-7.1509	115a	0.5691	7.2
98a	-7.1509	116a	0.6626	6.66
99a	-7.0485	114a	0.3440	1.28
99a	-7.0485	115a	0.5691	28.51
99a	-7.0485	116a	0.6626	10.3
99a	-7.0485	117a	0.7038	6.33

140 singlet∆E (eV): 7.06Osc. strength : 3.22E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.4496	107a	-0.5393	10.48
94a	-8.2894	108a	-0.4109	26.02
95a	-8.1460	110a	-0.0835	3.81
96a	-8.0913	109a	-0.1860	16.98
96a	-8.0913	111a	0.0833	2.91
96a	-8.0913	114a	0.3440	1.72
97a	-7.2727	113a	0.2350	3.06
98a	-7.1509	115a	0.5691	1.48
99a	-7.0485	115a	0.5691	1.95
99a	-7.0485	117a	0.7038	1.88

141 singlet∆E (eV): 7.07Osc. strength : 1.87E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.4496	107a	-0.5393	1.77
94a	-8.2894	108a	-0.4109	4.08
96a	-8.0913	109a	-0.1860	8.41
97a	-7.2727	114a	0.3440	15.17
98a	-7.1509	115a	0.5691	1.44
99a	-7.0485	116a	0.6626	3.79
102a	-6.4974	119a	0.9069	1.2
102a	-6.4974	122a	1.1383	6.78
102a	-6.4974	123a	1.1971	3.6
102a	-6.4974	124a	1.2519	7.52

142 singlet∆E (eV): 7.08Osc. strength : 1.98E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-8.0913	109a	-0.1860	16.67
96a	-8.0913	111a	0.0833	1.91
96a	-8.0913	114a	0.3440	1.26
97a	-7.2727	113a	0.2350	2.4
97a	-7.2727	114a	0.3440	3.32
97a	-7.2727	115a	0.5691	1.08
98a	-7.1509	115a	0.5691	1.97
99a	-7.0485	116a	0.6626	5.08
102a	-6.4974	122a	1.1383	4.44
102a	-6.4974	123a	1.1971	11.47

Warning: Σc²_i < 50 %

143 singlet∆E (eV): 7.10Osc. strength : 2.75E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.4496	107a	-0.5393	5.21
94a	-8.2894	108a	-0.4109	16.26
96a	-8.0913	109a	-0.1860	28.7
97a	-7.2727	113a	0.2350	1.42
102a	-6.4974	124a	1.2519	2.45
103a	-6.2697	126a	1.5171	11.26
104a	-5.9728	128a	1.7621	12.53

144 singlet∆E (eV): 7.11Osc. strength : 1.16E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.2894	108a	-0.4109	2.45
96a	-8.0913	109a	-0.1860	2.1
99a	-7.0485	116a	0.6626	1.07
99a	-7.0485	117a	0.7038	3.12
102a	-6.4974	123a	1.1971	1.38
102a	-6.4974	124a	1.2519	1.9
102a	-6.4974	125a	1.2924	3.99
103a	-6.2697	124a	1.2519	2.55
103a	-6.2697	125a	1.2924	2.63
103a	-6.2697	126a	1.5171	44.75

145 singlet∆E (eV): 7.12Osc. strength : 4.32E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.4496	107a	-0.5393	16.26
94a	-8.2894	108a	-0.4109	5.21
97a	-7.2727	114a	0.3440	2.79
97a	-7.2727	116a	0.6626	1.04
98a	-7.1509	115a	0.5691	8.94
99a	-7.0485	115a	0.5691	5.73
99a	-7.0485	116a	0.6626	1.7
99a	-7.0485	118a	0.7553	7.89
99a	-7.0485	119a	0.9069	2.72
101a	-6.6413	122a	1.1383	1.42

146 singlet∆E (eV): 7.12Osc. strength : 5.69E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.4496	107a	-0.5393	31.27
94a	-8.2894	108a	-0.4109	11.08
97a	-7.2727	111a	0.0833	1.29
97a	-7.2727	115a	0.5691	1.78
98a	-7.1509	115a	0.5691	3.71
98a	-7.1509	116a	0.6626	6.04
98a	-7.1509	117a	0.7038	8.29
99a	-7.0485	115a	0.5691	3.77
99a	-7.0485	116a	0.6626	5.13
99a	-7.0485	118a	0.7553	3.31

147 singlet∆E (eV): 7.13Osc. strength : 5.17E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.4496	107a	-0.5393	16.43
94a	-8.2894	108a	-0.4109	10.1
97a	-7.2727	111a	0.0833	1.13
97a	-7.2727	114a	0.3440	1.24
98a	-7.1509	116a	0.6626	2.14
98a	-7.1509	117a	0.7038	4.48
99a	-7.0485	115a	0.5691	1.35
101a	-6.6413	122a	1.1383	2.66
101a	-6.6413	125a	1.2924	1.08
102a	-6.4974	122a	1.1383	7.23

Warning: Σc²_i < 50 %

148 singlet∆E (eV): 7.13Osc. strength : 2.54E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.2894	108a	-0.4109	1.25
98a	-7.1509	115a	0.5691	2.3
98a	-7.1509	116a	0.6626	1.58
99a	-7.0485	116a	0.6626	4.07
99a	-7.0485	117a	0.7038	1.58
99a	-7.0485	118a	0.7553	1.8
100a	-6.6692	116a	0.6626	1.37
100a	-6.6692	122a	1.1383	3.83
101a	-6.6413	115a	0.5691	3.19
101a	-6.6413	116a	0.6626	3.65

Warning: Σc²_i < 50 %

149 singlet∆E (eV): 7.16Osc. strength : 1.50E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2727	113a	0.2350	1.24
97a	-7.2727	114a	0.3440	1.71
97a	-7.2727	115a	0.5691	1.75
97a	-7.2727	116a	0.6626	1.78
97a	-7.2727	119a	0.9069	3.44
98a	-7.1509	116a	0.6626	3.56
98a	-7.1509	118a	0.7553	3.29
99a	-7.0485	116a	0.6626	1.76
99a	-7.0485	117a	0.7038	4.3
99a	-7.0485	120a	0.9254	3.79

Warning: Σc²_i < 50 %

150 singlet∆E (eV): 7.16Osc. strength : 6.70E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.4496	108a	-0.4109	10.1
94a	-8.2894	107a	-0.5393	2.42
94a	-8.2894	108a	-0.4109	2.03
95a	-8.1460	109a	-0.1860	24.55
95a	-8.1460	110a	-0.0835	3.41
96a	-8.0913	110a	-0.0835	3.62
97a	-7.2727	114a	0.3440	1.55
97a	-7.2727	115a	0.5691	3.08
98a	-7.1509	113a	0.2350	1.89
98a	-7.1509	115a	0.5691	2.26

151 singlet∆E (eV): 7.17Osc. strength : 3.59E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-8.1460	109a	-0.1860	7.04
95a	-8.1460	110a	-0.0835	3.28
96a	-8.0913	110a	-0.0835	2.65
97a	-7.2727	113a	0.2350	2.13
97a	-7.2727	115a	0.5691	3.3
97a	-7.2727	116a	0.6626	1.22
97a	-7.2727	122a	1.1383	1.22
98a	-7.1509	113a	0.2350	1.41
98a	-7.1509	115a	0.5691	11.95
98a	-7.1509	117a	0.7038	4.77

Warning: Σc²_i < 50 %

152 singlet∆E (eV): 7.18Osc. strength : 1.02E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-8.1460	109a	-0.1860	1.31
95a	-8.1460	110a	-0.0835	1.32
97a	-7.2727	114a	0.3440	1.11
98a	-7.1509	115a	0.5691	6.91
99a	-7.0485	116a	0.6626	2.23
99a	-7.0485	117a	0.7038	3.38
100a	-6.6692	116a	0.6626	3.75
100a	-6.6692	118a	0.7553	4.11
100a	-6.6692	119a	0.9069	15.9
100a	-6.6692	120a	0.9254	23.6

153 singlet∆E (eV): 7.19Osc. strength : 4.20E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.4496	108a	-0.4109	43.25
94a	-8.2894	107a	-0.5393	2.93
95a	-8.1460	109a	-0.1860	7.46
98a	-7.1509	116a	0.6626	2.44
99a	-7.0485	117a	0.7038	4.65
99a	-7.0485	118a	0.7553	1.03
101a	-6.6413	119a	0.9069	1.35
101a	-6.6413	120a	0.9254	2.08
102a	-6.4974	124a	1.2519	7.84
102a	-6.4974	125a	1.2924	2.07

154 singlet∆E (eV): 7.20Osc. strength : 4.21E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.4496	108a	-0.4109	3.4
95a	-8.1460	109a	-0.1860	3.19
97a	-7.2727	113a	0.2350	2.21
97a	-7.2727	119a	0.9069	1.32
98a	-7.1509	115a	0.5691	4.7
98a	-7.1509	117a	0.7038	2.32
98a	-7.1509	118a	0.7553	13.43
99a	-7.0485	117a	0.7038	10.19
99a	-7.0485	118a	0.7553	19.06
99a	-7.0485	120a	0.9254	5.61

155 singlet∆E (eV): 7.21Osc. strength : 1.00E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.4496	108a	-0.4109	3.32
95a	-8.1460	109a	-0.1860	6.55
95a	-8.1460	110a	-0.0835	1.83
97a	-7.2727	115a	0.5691	4.12
97a	-7.2727	116a	0.6626	2.96
97a	-7.2727	117a	0.7038	1.22
97a	-7.2727	120a	0.9254	1.02
98a	-7.1509	116a	0.6626	5.63
98a	-7.1509	117a	0.7038	2.56
98a	-7.1509	118a	0.7553	2.12

Warning: Σc²_i < 50 %

156 singlet∆E (eV): 7.21Osc. strength : 3.17E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.4496	108a	-0.4109	5.79
95a	-8.1460	109a	-0.1860	1.48
95a	-8.1460	110a	-0.0835	2.38
97a	-7.2727	117a	0.7038	1.39
98a	-7.1509	116a	0.6626	11.66
98a	-7.1509	117a	0.7038	1.8
98a	-7.1509	118a	0.7553	4.26
98a	-7.1509	120a	0.9254	2.93
99a	-7.0485	117a	0.7038	1.43
99a	-7.0485	118a	0.7553	7.14

Warning: Σc²_i < 50 %

157 singlet∆E (eV): 7.21Osc. strength : 3.47E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-8.1460	109a	-0.1860	4.74
96a	-8.0913	110a	-0.0835	1.53
97a	-7.2727	115a	0.5691	2.72
97a	-7.2727	119a	0.9069	1.16
98a	-7.1509	115a	0.5691	6.96
98a	-7.1509	118a	0.7553	1.91
98a	-7.1509	119a	0.9069	1.57
98a	-7.1509	120a	0.9254	1.79
99a	-7.0485	116a	0.6626	3.42
99a	-7.0485	118a	0.7553	3.83

Warning: Σc²_i < 50 %

158 singlet∆E (eV): 7.22Osc. strength : 4.10E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-8.1460	109a	-0.1860	12.5
95a	-8.1460	110a	-0.0835	5.74
97a	-7.2727	114a	0.3440	1.5
97a	-7.2727	115a	0.5691	1.52
98a	-7.1509	116a	0.6626	1.58
98a	-7.1509	118a	0.7553	1.23
98a	-7.1509	120a	0.9254	1.3
99a	-7.0485	116a	0.6626	1.09
99a	-7.0485	117a	0.7038	2.32
100a	-6.6692	119a	0.9069	2.53

Warning: Σc²_i < 50 %

159 singlet∆E (eV): 7.22Osc. strength : 9.88E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.4496	108a	-0.4109	3.12
95a	-8.1460	109a	-0.1860	3.16
95a	-8.1460	110a	-0.0835	2.48
96a	-8.0913	110a	-0.0835	4.25
97a	-7.2727	114a	0.3440	2.45
97a	-7.2727	117a	0.7038	1.75
97a	-7.2727	119a	0.9069	1.88
97a	-7.2727	120a	0.9254	2.05
98a	-7.1509	115a	0.5691	3.3
98a	-7.1509	119a	0.9069	1.83

Warning: Σc²_i < 50 %

160 singlet∆E (eV): 7.24Osc. strength : 1.04E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.4496	108a	-0.4109	1.39
94a	-8.2894	109a	-0.1860	3.14
95a	-8.1460	110a	-0.0835	9.04
96a	-8.0913	110a	-0.0835	2.29
97a	-7.2727	115a	0.5691	4.15
98a	-7.1509	117a	0.7038	7.83
99a	-7.0485	117a	0.7038	2.51
99a	-7.0485	118a	0.7553	2.19
100a	-6.6692	122a	1.1383	1.58
101a	-6.6413	124a	1.2519	1.5

Warning: Σc²_i < 50 %

161 singlet∆E (eV): 7.25Osc. strength : 1.10E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-8.0913	110a	-0.0835	2.13
97a	-7.2727	115a	0.5691	1.61
97a	-7.2727	117a	0.7038	4.53
98a	-7.1509	116a	0.6626	6.34
98a	-7.1509	117a	0.7038	1.47
98a	-7.1509	122a	1.1383	1.05
99a	-7.0485	117a	0.7038	1.27
99a	-7.0485	119a	0.9069	1.03
99a	-7.0485	120a	0.9254	1.66
100a	-6.6692	117a	0.7038	1.89

Warning: Σc²_i < 50 %

162 singlet∆E (eV): 7.26Osc. strength : 1.03E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.4496	108a	-0.4109	10.82
95a	-8.1460	110a	-0.0835	10.73
96a	-8.0913	110a	-0.0835	1.82
97a	-7.2727	115a	0.5691	2.6
97a	-7.2727	116a	0.6626	1.01
98a	-7.1509	115a	0.5691	1.65
99a	-7.0485	120a	0.9254	1.64
100a	-6.6692	117a	0.7038	4.99
100a	-6.6692	118a	0.7553	1.89
100a	-6.6692	122a	1.1383	13.44

163 singlet∆E (eV): 7.27Osc. strength : 1.28E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.4496	111a	0.0833	2.71
94a	-8.2894	109a	-0.1860	20.43
94a	-8.2894	110a	-0.0835	1.4
95a	-8.1460	110a	-0.0835	1.59
96a	-8.0913	110a	-0.0835	1.17
97a	-7.2727	115a	0.5691	7.99
98a	-7.1509	116a	0.6626	2.17
98a	-7.1509	117a	0.7038	13.44
98a	-7.1509	121a	1.0411	1.99
99a	-7.0485	119a	0.9069	1.13

164 singlet∆E (eV): 7.28Osc. strength : 1.03E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.2894	109a	-0.1860	1.26
97a	-7.2727	115a	0.5691	8.78
97a	-7.2727	116a	0.6626	2.75
97a	-7.2727	120a	0.9254	1.59
97a	-7.2727	123a	1.1971	2.3
98a	-7.1509	117a	0.7038	3.12
98a	-7.1509	119a	0.9069	1.48
99a	-7.0485	119a	0.9069	5.11
99a	-7.0485	120a	0.9254	1.37
99a	-7.0485	121a	1.0411	3.67

Warning: Σc²_i < 50 %

165 singlet∆E (eV): 7.28Osc. strength : 4.33E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.4496	108a	-0.4109	1.59
95a	-8.1460	110a	-0.0835	2.03
96a	-8.0913	110a	-0.0835	9.8
97a	-7.2727	114a	0.3440	1.43
97a	-7.2727	115a	0.5691	4.98
97a	-7.2727	122a	1.1383	1.28
98a	-7.1509	116a	0.6626	17.71
98a	-7.1509	117a	0.7038	13.27
98a	-7.1509	118a	0.7553	1.12
98a	-7.1509	119a	0.9069	2.26

166 singlet∆E (eV): 7.29Osc. strength : 3.31E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.4496	111a	0.0833	1.96
94a	-8.2894	109a	-0.1860	9.52
94a	-8.2894	110a	-0.0835	1.57
96a	-8.0913	110a	-0.0835	4.45
97a	-7.2727	114a	0.3440	1.45
97a	-7.2727	115a	0.5691	1.31
97a	-7.2727	116a	0.6626	15.98
97a	-7.2727	117a	0.7038	3.3
98a	-7.1509	116a	0.6626	3.07
98a	-7.1509	117a	0.7038	4.14

Warning: Σc²_i < 50 %

167 singlet∆E (eV): 7.30Osc. strength : 7.70E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.4496	108a	-0.4109	1.27
93a	-8.4496	111a	0.0833	1.65
94a	-8.2894	109a	-0.1860	17.67
94a	-8.2894	110a	-0.0835	1.76
95a	-8.1460	109a	-0.1860	1.42
96a	-8.0913	110a	-0.0835	18.04
97a	-7.2727	115a	0.5691	6.35
97a	-7.2727	116a	0.6626	11.24
97a	-7.2727	120a	0.9254	3.41
99a	-7.0485	119a	0.9069	2.63

168 singlet∆E (eV): 7.31Osc. strength : 1.95E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.2894	108a	-0.4109	2.07
94a	-8.2894	109a	-0.1860	11.87
95a	-8.1460	110a	-0.0835	22.85
96a	-8.0913	109a	-0.1860	1.67
96a	-8.0913	110a	-0.0835	26.5
96a	-8.0913	114a	0.3440	1.36
97a	-7.2727	115a	0.5691	1.66
97a	-7.2727	116a	0.6626	1.17
98a	-7.1509	115a	0.5691	1.09
100a	-6.6692	122a	1.1383	2.62

169 singlet∆E (eV): 7.32Osc. strength : 1.60E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-8.1460	110a	-0.0835	1.29
97a	-7.2727	115a	0.5691	1.45
97a	-7.2727	116a	0.6626	4.65
101a	-6.6413	121a	1.0411	1.32
101a	-6.6413	123a	1.1971	5.21
102a	-6.4974	124a	1.2519	2.07
103a	-6.2697	124a	1.2519	1.49
103a	-6.2697	127a	1.5925	16.59
103a	-6.2697	128a	1.7621	28.62
103a	-6.2697	130a	1.9972	2.95

170 singlet∆E (eV): 7.33Osc. strength : 3.17E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2727	117a	0.7038	3.31
98a	-7.1509	118a	0.7553	1.09
99a	-7.0485	118a	0.7553	3.4
100a	-6.6692	118a	0.7553	1.78
100a	-6.6692	119a	0.9069	2.85
100a	-6.6692	120a	0.9254	1.08
100a	-6.6692	121a	1.0411	1.28
100a	-6.6692	123a	1.1971	1.3
100a	-6.6692	124a	1.2519	1.5
100a	-6.6692	126a	1.5171	1.84

Warning: Σc²_i < 50 %

171 singlet∆E (eV): 7.34Osc. strength : 7.79E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-8.1460	110a	-0.0835	1.2
96a	-8.0913	110a	-0.0835	1.51
97a	-7.2727	117a	0.7038	1.87
100a	-6.6692	119a	0.9069	1.35
100a	-6.6692	121a	1.0411	2.28
100a	-6.6692	122a	1.1383	1.57
100a	-6.6692	123a	1.1971	4.6
101a	-6.6413	123a	1.1971	1
101a	-6.6413	125a	1.2924	1.2
102a	-6.4974	123a	1.1971	1.85

Warning: Σc²_i < 50 %

172 singlet∆E (eV): 7.35Osc. strength : 7.18E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2727	116a	0.6626	2.33
97a	-7.2727	117a	0.7038	5.67
97a	-7.2727	120a	0.9254	1
98a	-7.1509	118a	0.7553	5.97
100a	-6.6692	118a	0.7553	1.72
100a	-6.6692	119a	0.9069	4.77
100a	-6.6692	122a	1.1383	11
100a	-6.6692	123a	1.1971	12.18
100a	-6.6692	124a	1.2519	8.26
100a	-6.6692	126a	1.5171	4.89

173 singlet∆E (eV): 7.35Osc. strength : 4.26E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.2894	109a	-0.1860	1.23
97a	-7.2727	116a	0.6626	2.59
97a	-7.2727	117a	0.7038	22.39
97a	-7.2727	118a	0.7553	3.01
97a	-7.2727	120a	0.9254	1.37
99a	-7.0485	122a	1.1383	1.72
99a	-7.0485	124a	1.2519	1.36
100a	-6.6692	119a	0.9069	6.4
100a	-6.6692	121a	1.0411	4.01
100a	-6.6692	123a	1.1971	17.04

174 singlet∆E (eV): 7.36Osc. strength : 1.62E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.1816	105a	-1.0319	5.64
91a	-9.1816	106a	-0.8268	1.96
91a	-9.1816	110a	-0.0835	1.53
92a	-9.0927	105a	-1.0319	52.15
92a	-9.0927	106a	-0.8268	11.85
92a	-9.0927	109a	-0.1860	2.52
92a	-9.0927	110a	-0.0835	4.33
94a	-8.2894	110a	-0.0835	1.57
97a	-7.2727	117a	0.7038	1.23

175 singlet∆E (eV): 7.36Osc. strength : 1.42E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-9.0927	105a	-1.0319	3.01
97a	-7.2727	115a	0.5691	1.08
97a	-7.2727	117a	0.7038	4.62
99a	-7.0485	119a	0.9069	1.04
99a	-7.0485	120a	0.9254	1.84
99a	-7.0485	121a	1.0411	3.15
100a	-6.6692	121a	1.0411	1.81
100a	-6.6692	122a	1.1383	4.08
100a	-6.6692	123a	1.1971	1.91
100a	-6.6692	124a	1.2519	8.08

Warning: Σc²_i < 50 %

176 singlet∆E (eV): 7.37Osc. strength : 4.30E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.4496	109a	-0.1860	16.4
93a	-8.4496	110a	-0.0835	2.4
94a	-8.2894	111a	0.0833	7.37
95a	-8.1460	111a	0.0833	1.45
97a	-7.2727	114a	0.3440	1.66
97a	-7.2727	116a	0.6626	1.56
97a	-7.2727	117a	0.7038	2.19
98a	-7.1509	118a	0.7553	14.67
98a	-7.1509	119a	0.9069	1.73
98a	-7.1509	123a	1.1971	1.18

177 singlet∆E (eV): 7.38Osc. strength : 4.65E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2727	115a	0.5691	2.6
97a	-7.2727	117a	0.7038	6.84
99a	-7.0485	120a	0.9254	1.04
99a	-7.0485	121a	1.0411	1.54
100a	-6.6692	121a	1.0411	4.72
100a	-6.6692	122a	1.1383	2.93
100a	-6.6692	123a	1.1971	10.64
100a	-6.6692	124a	1.2519	8.95
100a	-6.6692	125a	1.2924	2.59
101a	-6.6413	123a	1.1971	1.73

Warning: Σc²_i < 50 %

178 singlet∆E (eV): 7.39Osc. strength : 7.12E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-9.0927	105a	-1.0319	1.53
93a	-8.4496	109a	-0.1860	7.78
93a	-8.4496	110a	-0.0835	1.66
94a	-8.2894	111a	0.0833	3.89
95a	-8.1460	112a	0.2033	2.55
97a	-7.2727	115a	0.5691	2.57
97a	-7.2727	116a	0.6626	1.39
97a	-7.2727	117a	0.7038	1.77
97a	-7.2727	118a	0.7553	4.69
98a	-7.1509	118a	0.7553	9.46

Warning: Σc²_i < 50 %

179 singlet∆E (eV): 7.39Osc. strength : 6.17E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.4496	109a	-0.1860	14.25
93a	-8.4496	110a	-0.0835	1.95
94a	-8.2894	111a	0.0833	7.34
95a	-8.1460	112a	0.2033	7.57
97a	-7.2727	116a	0.6626	2.09
98a	-7.1509	114a	0.3440	1.03
98a	-7.1509	118a	0.7553	5.5
98a	-7.1509	120a	0.9254	3.33
98a	-7.1509	121a	1.0411	1.08
99a	-7.0485	119a	0.9069	8.02

180 singlet∆E (eV): 7.40Osc. strength : 2.07E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-9.0927	105a	-1.0319	1.07
93a	-8.4496	109a	-0.1860	6.76
93a	-8.4496	110a	-0.0835	1.24
94a	-8.2894	111a	0.0833	3.43
95a	-8.1460	112a	0.2033	1.15
97a	-7.2727	115a	0.5691	3.03
97a	-7.2727	116a	0.6626	15.27
97a	-7.2727	120a	0.9254	1.75
98a	-7.1509	118a	0.7553	1.04
98a	-7.1509	120a	0.9254	1.62

Warning: Σc²_i < 50 %

181 singlet∆E (eV): 7.41Osc. strength : 8.52E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.2894	110a	-0.0835	3.41
95a	-8.1460	112a	0.2033	3.03
97a	-7.2727	117a	0.7038	1.26
97a	-7.2727	118a	0.7553	1.14
98a	-7.1509	120a	0.9254	1.1
98a	-7.1509	121a	1.0411	1.42
99a	-7.0485	121a	1.0411	2.7
99a	-7.0485	123a	1.1971	1.84
102a	-6.4974	123a	1.1971	1.18
102a	-6.4974	125a	1.2924	1.74

Warning: Σc²_i < 50 %

182 singlet∆E (eV): 7.42Osc. strength : 5.83E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-8.1460	112a	0.2033	1.94
100a	-6.6692	124a	1.2519	6.37
100a	-6.6692	125a	1.2924	2.89
101a	-6.6413	119a	0.9069	2.43
101a	-6.6413	122a	1.1383	4.44
101a	-6.6413	124a	1.2519	31.15
101a	-6.6413	125a	1.2924	24.19
102a	-6.4974	126a	1.5171	1.5
103a	-6.2697	129a	1.8609	6.03
104a	-5.9728	131a	2.0220	1.24

183 singlet∆E (eV): 7.42Osc. strength : 6.01E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.2894	110a	-0.0835	3.99
97a	-7.2727	117a	0.7038	1.45
98a	-7.1509	119a	0.9069	1.09
98a	-7.1509	120a	0.9254	1.35
99a	-7.0485	119a	0.9069	1.25
99a	-7.0485	120a	0.9254	1.75
99a	-7.0485	121a	1.0411	3.51
101a	-6.6413	124a	1.2519	1.08
101a	-6.6413	125a	1.2924	2.82
102a	-6.4974	127a	1.5925	1.7

Warning: Σc²_i < 50 %

184 singlet∆E (eV): 7.43Osc. strength : 1.74E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.2894	110a	-0.0835	1.56
95a	-8.1460	112a	0.2033	14.61
96a	-8.0913	112a	0.2033	1.91
97a	-7.2727	115a	0.5691	5.23
97a	-7.2727	116a	0.6626	1.31
97a	-7.2727	118a	0.7553	5.4
97a	-7.2727	121a	1.0411	1.93
98a	-7.1509	121a	1.0411	1.54
99a	-7.0485	120a	0.9254	3.04
99a	-7.0485	121a	1.0411	5.66

Warning: Σc²_i < 50 %

185 singlet∆E (eV): 7.45Osc. strength : 7.50E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.1816	105a	-1.0319	12.14
91a	-9.1816	106a	-0.8268	4.18
91a	-9.1816	109a	-0.1860	1.09
91a	-9.1816	110a	-0.0835	2.04
92a	-9.0927	105a	-1.0319	3.26
94a	-8.2894	109a	-0.1860	1.35
94a	-8.2894	110a	-0.0835	13.12
95a	-8.1460	112a	0.2033	21.16
96a	-8.0913	112a	0.2033	4.49
97a	-7.2727	115a	0.5691	1.36

186 singlet∆E (eV): 7.46Osc. strength : 2.00E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.1816	105a	-1.0319	1.48
91a	-9.1816	106a	-0.8268	1.16
94a	-8.2894	109a	-0.1860	6.75
94a	-8.2894	110a	-0.0835	43.58
95a	-8.1460	112a	0.2033	7.84
96a	-8.0913	112a	0.2033	2.05
97a	-7.2727	118a	0.7553	5.67
98a	-7.1509	119a	0.9069	1
98a	-7.1509	120a	0.9254	1.19
99a	-7.0485	120a	0.9254	1.14

187 singlet∆E (eV): 7.47Osc. strength : 9.20E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.1816	105a	-1.0319	2.57
94a	-8.2894	109a	-0.1860	2.17
94a	-8.2894	110a	-0.0835	5.03
97a	-7.2727	117a	0.7038	2.37
97a	-7.2727	118a	0.7553	38.9
97a	-7.2727	119a	0.9069	2.12
98a	-7.1509	115a	0.5691	1.11
98a	-7.1509	118a	0.7553	3.93
98a	-7.1509	119a	0.9069	1.41
98a	-7.1509	123a	1.1971	1.83

188 singlet∆E (eV): 7.47Osc. strength : 1.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.2894	110a	-0.0835	2.17
95a	-8.1460	112a	0.2033	1.12
97a	-7.2727	118a	0.7553	1.84
97a	-7.2727	119a	0.9069	1.71
98a	-7.1509	118a	0.7553	1.33
98a	-7.1509	121a	1.0411	1.18
99a	-7.0485	120a	0.9254	2.7
99a	-7.0485	121a	1.0411	5.82
100a	-6.6692	123a	1.1971	1.35
102a	-6.4974	127a	1.5925	16.6

Warning: Σc²_i < 50 %

189 singlet∆E (eV): 7.49Osc. strength : 2.73E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.1816	105a	-1.0319	24.9
91a	-9.1816	106a	-0.8268	4.96
92a	-9.0927	105a	-1.0319	17.33
92a	-9.0927	106a	-0.8268	1.72
92a	-9.0927	107a	-0.5393	1.45
92a	-9.0927	109a	-0.1860	2.26
92a	-9.0927	110a	-0.0835	3.31
94a	-8.2894	110a	-0.0835	2.44
95a	-8.1460	112a	0.2033	8.75
96a	-8.0913	112a	0.2033	2.71

190 singlet∆E (eV): 7.49Osc. strength : 1.31E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.1816	105a	-1.0319	5.84
91a	-9.1816	106a	-0.8268	1.39
92a	-9.0927	105a	-1.0319	3.15
94a	-8.2894	110a	-0.0835	1.79
97a	-7.2727	118a	0.7553	3.12
97a	-7.2727	121a	1.0411	7.44
97a	-7.2727	122a	1.1383	1.78
98a	-7.1509	121a	1.0411	14.02
99a	-7.0485	123a	1.1971	2.04
100a	-6.6692	121a	1.0411	1.55

Warning: Σc²_i < 50 %

191 singlet∆E (eV): 7.50Osc. strength : 4.42E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-9.0927	105a	-1.0319	1.4
97a	-7.2727	115a	0.5691	1.51
97a	-7.2727	121a	1.0411	8.87
97a	-7.2727	122a	1.1383	1.2
98a	-7.1509	121a	1.0411	9.41
98a	-7.1509	122a	1.1383	1.31
99a	-7.0485	119a	0.9069	1.28
99a	-7.0485	120a	0.9254	1.28
99a	-7.0485	121a	1.0411	2.84
99a	-7.0485	123a	1.1971	3.07

Warning: Σc²_i < 50 %

192 singlet∆E (eV): 7.52Osc. strength : 2.02E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-8.0913	111a	0.0833	4.55
97a	-7.2727	118a	0.7553	1.28
98a	-7.1509	121a	1.0411	1.22
100a	-6.6692	121a	1.0411	6.06
100a	-6.6692	123a	1.1971	4.41
100a	-6.6692	124a	1.2519	3.12
100a	-6.6692	125a	1.2924	27.73
100a	-6.6692	126a	1.5171	5.63
100a	-6.6692	127a	1.5925	8.82
101a	-6.6413	125a	1.2924	3.39

193 singlet∆E (eV): 7.53Osc. strength : 1.26E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.1816	105a	-1.0319	29.6
91a	-9.1816	107a	-0.5393	1.28
91a	-9.1816	109a	-0.1860	1.69
91a	-9.1816	110a	-0.0835	2.64
92a	-9.0927	105a	-1.0319	4.7
92a	-9.0927	106a	-0.8268	20.8
92a	-9.0927	107a	-0.5393	4.03
92a	-9.0927	109a	-0.1860	3.52
92a	-9.0927	110a	-0.0835	5.19
93a	-8.4496	110a	-0.0835	1.51

194 singlet∆E (eV): 7.54Osc. strength : 5.66E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.1816	105a	-1.0319	1.21
92a	-9.0927	106a	-0.8268	1.4
95a	-8.1460	112a	0.2033	1.28
96a	-8.0913	109a	-0.1860	2.39
96a	-8.0913	110a	-0.0835	1.03
96a	-8.0913	111a	0.0833	56.26
96a	-8.0913	112a	0.2033	3.96
97a	-7.2727	121a	1.0411	1.23
100a	-6.6692	125a	1.2924	4.13
102a	-6.4974	126a	1.5171	1.63

195 singlet∆E (eV): 7.55Osc. strength : 1.17E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.1816	105a	-1.0319	1.98
92a	-9.0927	106a	-0.8268	1.56
96a	-8.0913	111a	0.0833	1.13
97a	-7.2727	121a	1.0411	3.07
98a	-7.1509	120a	0.9254	1.26
98a	-7.1509	121a	1.0411	3.64
98a	-7.1509	123a	1.1971	1.4
99a	-7.0485	121a	1.0411	1.45
102a	-6.4974	126a	1.5171	12.9
102a	-6.4974	127a	1.5925	12.41

Warning: Σc²_i < 50 %

196 singlet∆E (eV): 7.55Osc. strength : 6.51E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-8.0913	111a	0.0833	3.57
97a	-7.2727	117a	0.7038	2.88
97a	-7.2727	119a	0.9069	5.96
97a	-7.2727	120a	0.9254	1.04
97a	-7.2727	121a	1.0411	5.44
98a	-7.1509	117a	0.7038	1.93
98a	-7.1509	119a	0.9069	11.38
98a	-7.1509	120a	0.9254	10.81
98a	-7.1509	121a	1.0411	2.12
98a	-7.1509	122a	1.1383	1.03

Warning: Σc²_i < 50 %

197 singlet∆E (eV): 7.57Osc. strength : 1.94E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-8.1460	111a	0.0833	4.58
96a	-8.0913	111a	0.0833	1.76
96a	-8.0913	112a	0.2033	8.27
97a	-7.2727	120a	0.9254	3.7
97a	-7.2727	121a	1.0411	3.01
98a	-7.1509	119a	0.9069	14.63
98a	-7.1509	121a	1.0411	7.52
99a	-7.0485	116a	0.6626	1.04
99a	-7.0485	118a	0.7553	2.17
99a	-7.0485	119a	0.9069	14.23

198 singlet∆E (eV): 7.59Osc. strength : 3.93E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-8.1460	112a	0.2033	1.76
96a	-8.0913	112a	0.2033	14.33
97a	-7.2727	121a	1.0411	1.13
97a	-7.2727	122a	1.1383	1.28
98a	-7.1509	119a	0.9069	1.95
98a	-7.1509	120a	0.9254	2.19
98a	-7.1509	121a	1.0411	1.96
98a	-7.1509	122a	1.1383	3.43
99a	-7.0485	120a	0.9254	1.79
100a	-6.6692	122a	1.1383	2.64

Warning: Σc²_i < 50 %

199 singlet∆E (eV): 7.59Osc. strength : 7.08E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.4496	110a	-0.0835	1.14
95a	-8.1460	112a	0.2033	3.35
96a	-8.0913	111a	0.0833	2.76
96a	-8.0913	112a	0.2033	26.4
98a	-7.1509	119a	0.9069	1.41
98a	-7.1509	120a	0.9254	4.17
98a	-7.1509	121a	1.0411	1.88
99a	-7.0485	119a	0.9069	2.07
99a	-7.0485	121a	1.0411	1.88
99a	-7.0485	122a	1.1383	1.94

Warning: Σc²_i < 50 %

200 singlet∆E (eV): 7.59Osc. strength : 1.72E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-8.1460	111a	0.0833	3.63
95a	-8.1460	112a	0.2033	3.61
96a	-8.0913	111a	0.0833	2.41
96a	-8.0913	112a	0.2033	20.04
97a	-7.2727	117a	0.7038	1.53
97a	-7.2727	118a	0.7553	1.03
97a	-7.2727	121a	1.0411	1.46
98a	-7.1509	120a	0.9254	3.03
98a	-7.1509	123a	1.1971	1.96
99a	-7.0485	122a	1.1383	14.12

Final results


Total Energy	-1968.64034	Eh
Final Single Point Energy	-1968.5518178
CPCM Dielectric	-0.06093389	Eh
Nuclear Repulsion	2900.11538145	Eh

Report data

This HTML file

Title:	/Principal_dataset/3f 3f-f_dmso__TDDFT
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328776
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C16H16N6O3S2
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