/Principal_dataset/3c 3c-f_

JOB |

Atomic coordinates [Å]

39
/Principal_dataset/3c 3c-f__TDDFT
S	4.221287	-4.020853	-2.150040
S	-5.788332	-1.555743	-1.256842
F	1.225370	4.082361	2.565093
N	1.198480	-0.147838	-1.833107
N	-1.973920	-3.172334	1.412383
O	0.793638	-3.666847	1.327580
O	-1.401503	0.596295	-1.428428
C	-0.138846	-1.052670	0.693775
C	1.904809	2.011671	1.697318
C	1.556810	0.761053	1.211024
C	0.901828	2.868225	2.099081
C	0.228428	0.363566	1.119072
C	-0.428124	2.505114	2.035700
C	-0.752328	1.250982	1.547755
C	-1.529494	-1.192847	0.122906
C	-2.028874	-0.301855	-0.867739
C	-2.350283	-2.217317	0.546953
N	-3.367867	-0.462744	-1.223725
N	-3.642563	-2.288603	0.094235
C	-4.216389	-1.416800	-0.783409
N	2.522455	-2.027772	-1.830695
C	2.991672	-3.229343	-1.390655
C	1.514231	-1.303372	-1.244397
N	2.344254	-3.695796	-0.300074
C	0.922352	-1.779523	-0.091825
C	1.304709	-3.066276	0.378431
H	2.980242	-1.683501	-2.660438
H	-4.253441	-3.028053	0.404795
H	1.609949	0.087168	-2.718878
H	0.298868	0.296495	-1.602752
H	-0.973022	-3.371314	1.525647
H	-2.604378	-3.929555	1.608703
H	2.630001	-4.598626	0.049474
H	-3.728859	0.189723	-1.904431
H	-0.161473	-1.600453	1.641506
H	2.939764	2.322584	1.767259
H	2.343073	0.081645	0.904771
H	-1.191838	3.198999	2.363911
H	-1.795716	0.962124	1.502423

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	1.647758
S2	C20	1.647558
F3	C11	1.340139
N4	C23	1.334742
N4	H29	1.004552
N4	H30	1.029464
N5	C17	1.342638
N5	H31	1.026751
N5	H32	1.004690
O6	C26	1.234003
O7	C16	1.230707
C8	C12	1.523644
C8	C15	1.509782
C8	H35	1.094885
C8	C25	1.507191
C9	C10	1.386229
C9	H36	1.082908
C9	C11	1.378793
C10	C12	1.389622
C10	H37	1.083326
C11	C13	1.380087
C12	C14	1.390381
C13	C14	1.384213
C13	H38	1.082801
C14	H39	1.083583
C15	C16	1.422893
C15	C17	1.379511
C16	N18	1.394817
C17	N19	1.371139
N18	H34	1.009648
N18	C20	1.350589
N19	C20	1.363663
N19	H28	1.008170
N21	C23	1.372959
N21	C22	1.362928
N21	H27	1.008248
C22	N24	1.351331
C23	C25	1.380385
N24	C26	1.391876
N24	H33	1.009424
C25	C26	1.422347

Total SCF energy

	Value	Units
Total Energy	-1953.33691355	Eh
Nuclear Repulsion	2659.34904627	Eh
Electronic Energy	-4612.68595982	Eh
One Electron Energy	-7967.15246876	Eh
Two Electron Energy	3354.46650893	Eh
Potential Energy	-3899.62242103	Eh
Kinetic Energy	1946.28550748	Eh
Virial Ratio	2.00362301

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.57882	0.40769	-0.17113
y	-2.73134	2.39458	-0.33676
z	1.14513	-1.12512	0.02002
μ [Debye]			0.96152

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root	Spin	Total energy (au)	∆E (eV)	∆E (cm-1)	nm	osc. strength	Transition dipole moment
Root	Spin	Total energy (au)	∆E (eV)	∆E (cm-1)	nm	osc. strength	x	y	z	Total
GS	Singlet	-71.784826	0.00	0	0.0000
1	singlet	-71.639374	3.96	31923	313.256	9.78E-05	2.53E-02	1.87E-02	3.67E-03	3.17E-02
2	singlet	-71.639092	3.97	31985	312.651	3.03E-05	7.17E-03	6.04E-03	-1.49E-02	1.76E-02
3	singlet	-71.625505	4.34	34967	285.988	3.41E-01	1.75	-3.05E-01	-2.25E-01	1.79
4	singlet	-71.623207	4.40	35471	281.922	8.34E-03	-2.43E-01	1.17E-01	6.79E-02	2.78E-01
5	singlet	-71.614231	4.64	37441	267.088	2.46E-02	5.20E-02	-2.75E-01	-3.71E-01	4.65E-01
6	singlet	-71.612087	4.70	37912	263.773	3.44E-02	-1.49E-01	-4.16E-01	3.21E-01	5.46E-01
7	singlet	-71.610035	4.76	38362	260.677	2.86E-02	-2.37E-01	3.53E-01	-2.55E-01	4.96E-01
8	singlet	-71.608057	4.81	38796	257.760	1.03E-02	2.58E-01	3.21E-02	1.42E-01	2.96E-01
9	singlet	-71.607481	4.83	38923	256.922	5.41E-03	1.82E-01	-5.15E-03	1.11E-01	2.13E-01
10	singlet	-71.606685	4.85	39097	255.774	1.27E-01	-2.29E-01	-7.76E-01	-6.44E-01	1.03
11	singlet	-71.604734	4.90	39526	253.003	1.99E-03	-8.24E-02	-4.86E-02	8.62E-02	1.28E-01
12	singlet	-71.601176	5.00	40306	248.102	1.26E-01	9.96E-01	-1.69E-01	-9.27E-02	1.01
13	singlet	-71.599438	5.04	40688	245.775	3.11E-02	-5.01E-01	2.23E-02	-1.35E-02	5.01E-01
14	singlet	-71.599260	5.05	40727	245.540	2.36E-02	4.28E-01	-2.67E-02	-7.88E-02	4.36E-01
15	singlet	-71.599155	5.05	40750	245.402	1.17E-02	-3.06E-01	-3.32E-02	1.97E-02	3.08E-01
16	singlet	-71.597447	5.10	41125	243.164	7.78E-02	-1.28E-01	-5.18E-01	-5.81E-01	7.89E-01
17	singlet	-71.597084	5.11	41205	242.693	2.47E-02	-1.44E-01	3.54E-01	2.26E-01	4.44E-01
18	singlet	-71.596264	5.13	41384	241.639	2.38E-03	1.30E-02	1.36E-01	-1.23E-02	1.37E-01
19	singlet	-71.595045	5.16	41652	240.087	1.44E-02	2.97E-01	-3.99E-02	1.56E-01	3.38E-01
20	singlet	-71.591788	5.25	42367	236.036	6.48E-02	-6.99E-01	-4.23E-02	1.11E-01	7.09E-01
21	singlet	-71.590095	5.30	42738	233.984	1.66E-02	-1.30E-01	-1.70E-01	2.86E-01	3.58E-01
22	singlet	-71.589376	5.32	42896	233.122	3.31E-03	6.98E-02	-1.04E-01	9.79E-02	1.59E-01
23	singlet	-71.589229	5.32	42929	232.948	3.82E-02	3.85E-01	2.37E-01	-2.96E-01	5.41E-01
24	singlet	-71.588639	5.34	43058	232.247	2.18E-03	-5.53E-02	3.21E-02	-1.12E-01	1.29E-01
25	singlet	-71.588038	5.35	43190	231.538	3.40E-03	-1.08E-01	1.17E-01	2.24E-02	1.61E-01
26	singlet	-71.586901	5.39	43440	230.207	2.27E-02	3.40E-01	-2.13E-01	-1.01E-01	4.15E-01
27	singlet	-71.585282	5.43	43795	228.340	2.70E-01	-1.29	5.86E-01	-8.42E-02	1.42
28	singlet	-71.584549	5.45	43956	227.505	2.91E-02	4.29E-01	-1.55E-02	1.82E-01	4.67E-01
29	singlet	-71.584005	5.46	44075	226.888	3.09E-02	2.88E-01	-3.36E-01	-1.85E-01	4.80E-01
30	singlet	-71.581621	5.53	44598	224.226	1.22E-02	2.46E-01	-1.63E-01	-5.77E-02	3.01E-01
31	singlet	-71.580437	5.56	44858	222.927	3.48E-03	-1.21E-01	-7.10E-02	-7.62E-02	1.59E-01
32	singlet	-71.578422	5.62	45300	220.751	4.59E-02	5.64E-01	-1.16E-01	4.23E-02	5.77E-01
33	singlet	-71.577399	5.64	45525	219.662	9.10E-02	1.55E-01	4.83E-01	6.32E-01	8.11E-01
34	singlet	-71.576230	5.68	45781	218.432	3.52E-03	6.48E-02	-1.00E-01	-1.05E-01	1.59E-01
35	singlet	-71.575569	5.69	45927	217.741	1.16E-03	3.78E-02	6.34E-02	5.40E-02	9.15E-02
36	singlet	-71.574796	5.72	46096	216.940	3.16E-04	-8.80E-03	2.98E-02	3.59E-02	4.75E-02
37	singlet	-71.573878	5.74	46298	215.996	8.40E-03	-1.84E-01	1.53E-01	-4.71E-02	2.44E-01
38	singlet	-71.573346	5.75	46414	215.453	1.36E-03	-7.09E-02	-3.18E-03	6.80E-02	9.83E-02
39	singlet	-71.572920	5.77	46508	215.020	1.24E-02	-1.54E-01	2.26E-01	1.15E-01	2.97E-01
40	singlet	-71.572366	5.78	46629	214.459	1.18E-02	-9.50E-02	-1.52E-01	-2.26E-01	2.89E-01
41	singlet	-71.571542	5.80	46810	213.631	6.69E-04	3.77E-02	5.72E-02	-1.04E-03	6.86E-02
42	singlet	-71.571111	5.82	46905	213.199	2.31E-03	-5.72E-02	2.69E-02	-1.10E-01	1.27E-01
43	singlet	-71.570808	5.82	46971	212.898	2.77E-04	-3.88E-02	-2.00E-02	-5.87E-03	4.41E-02
44	singlet	-71.570772	5.82	46979	212.861	8.33E-03	-8.89E-02	2.21E-01	3.86E-02	2.41E-01
45	singlet	-71.570413	5.83	47058	212.505	3.83E-03	-9.00E-02	1.06E-01	8.61E-02	1.63E-01
46	singlet	-71.570169	5.84	47112	212.264	9.16E-04	-3.98E-02	5.86E-02	-3.71E-02	8.00E-02
47	singlet	-71.569397	5.86	47281	211.503	2.61E-03	-1.20E-01	4.42E-02	-4.21E-02	1.34E-01
48	singlet	-71.568810	5.88	47410	210.929	1.88E-02	2.21E-01	2.83E-01	3.90E-02	3.61E-01
49	singlet	-71.567566	5.91	47683	209.720	5.58E-03	1.50E-01	-1.14E-01	-5.32E-02	1.96E-01
50	singlet	-71.566849	5.93	47840	209.031	2.84E-02	2.43E-01	-2.33E-01	2.86E-01	4.42E-01
51	singlet	-71.565632	5.96	48108	207.870	2.69E-02	-4.02E-01	1.12E-01	9.60E-02	4.29E-01
52	singlet	-71.564832	5.99	48283	207.115	4.75E-02	-3.78E-01	-3.28E-01	2.70E-01	5.69E-01
53	singlet	-71.563976	6.01	48471	206.311	1.36E-02	1.74E-01	6.71E-02	-2.40E-01	3.04E-01
54	singlet	-71.563461	6.02	48584	205.831	9.80E-03	-1.04E-01	2.21E-01	-8.18E-02	2.57E-01
55	singlet	-71.562267	6.06	48846	204.727	2.47E-02	-3.28E-01	-1.21E-01	2.10E-01	4.08E-01
56	singlet	-71.561791	6.07	48950	204.290	5.85E-02	-2.38E-01	-4.77E-01	3.30E-01	6.27E-01
57	singlet	-71.561290	6.08	49060	203.833	2.07E-03	-2.54E-02	-1.48E-02	1.14E-01	1.17E-01
58	singlet	-71.560846	6.09	49158	203.428	1.37E-02	-2.05E-01	7.06E-02	2.11E-01	3.03E-01
59	singlet	-71.559205	6.14	49518	201.949	2.14E-02	3.26E-01	1.87E-01	3.17E-02	3.77E-01
60	singlet	-71.559146	6.14	49531	201.896	1.59E-02	-2.55E-01	-1.08E-01	1.68E-01	3.25E-01
61	singlet	-71.558841	6.15	49598	201.624	8.55E-03	8.07E-02	-9.49E-02	-2.03E-01	2.38E-01
62	singlet	-71.558702	6.15	49628	201.499	2.41E-02	2.03E-01	3.43E-01	-2.76E-02	4.00E-01
63	singlet	-71.558120	6.17	49756	200.983	4.04E-02	1.95E-01	2.74E-01	-3.92E-01	5.17E-01
64	singlet	-71.557503	6.19	49892	200.436	7.33E-03	2.37E-02	7.05E-02	2.06E-01	2.19E-01
65	singlet	-71.556598	6.21	50090	199.642	1.39E-03	4.42E-02	3.63E-02	7.69E-02	9.59E-02
66	singlet	-71.555236	6.25	50389	198.457	7.65E-03	-1.01E-01	-1.60E-01	-1.18E-01	2.23E-01
67	singlet	-71.554993	6.25	50442	198.248	1.80E-04	-6.62E-03	-3.34E-02	3.65E-03	3.42E-02
68	singlet	-71.553425	6.30	50787	196.904	9.29E-03	-1.64E-02	-2.33E-01	7.50E-02	2.45E-01
69	singlet	-71.552516	6.32	50986	196.134	2.00E-02	1.65E-01	2.73E-01	1.65E-01	3.59E-01
70	singlet	-71.552181	6.33	51060	195.851	4.96E-03	4.97E-02	1.27E-01	1.15E-01	1.78E-01
71	singlet	-71.551808	6.34	51141	195.538	1.03E-02	-6.88E-02	-2.29E-01	-9.51E-02	2.58E-01
72	singlet	-71.550299	6.38	51473	194.280	6.64E-04	5.33E-02	-3.58E-02	-1.08E-02	6.51E-02
73	singlet	-71.550028	6.39	51532	194.056	4.76E-04	-2.39E-02	4.03E-02	-2.90E-02	5.52E-02
74	singlet	-71.549644	6.40	51616	193.739	1.23E-02	5.73E-02	2.16E-01	-1.69E-01	2.80E-01
75	singlet	-71.546890	6.47	52221	191.497	2.24E-03	-7.92E-02	-8.80E-02	1.14E-02	1.18E-01
76	singlet	-71.546239	6.49	52364	190.974	4.32E-03	1.56E-01	-4.61E-02	2.36E-02	1.64E-01
77	singlet	-71.545455	6.51	52536	190.348	4.50E-03	-1.40E-01	-4.07E-02	8.30E-02	1.67E-01
78	singlet	-71.545194	6.52	52593	190.142	3.29E-03	-1.43E-01	-8.04E-03	8.18E-03	1.43E-01
79	singlet	-71.544952	6.53	52646	189.949	1.41E-03	6.24E-02	2.21E-02	-6.65E-02	9.39E-02
80	singlet	-71.544866	6.53	52665	189.881	6.54E-04	5.89E-02	-8.59E-03	-2.33E-02	6.39E-02
81	singlet	-71.544498	6.54	52746	189.591	4.81E-03	-1.32E-01	4.74E-02	1.01E-01	1.73E-01
82	singlet	-71.544234	6.55	52804	189.382	7.98E-03	3.24E-02	-6.35E-02	-2.11E-01	2.23E-01
83	singlet	-71.544097	6.55	52834	189.275	5.42E-03	-7.43E-02	-4.61E-02	-1.61E-01	1.83E-01
84	singlet	-71.543566	6.56	52950	188.858	1.12E-02	-6.58E-02	1.55E-01	2.02E-01	2.64E-01
85	singlet	-71.543224	6.57	53025	188.591	1.20E-03	-2.58E-02	-2.39E-02	-7.88E-02	8.63E-02
86	singlet	-71.542924	6.58	53091	188.357	6.83E-03	1.45E-01	4.70E-02	1.37E-01	2.05E-01
87	singlet	-71.542546	6.59	53174	188.063	4.07E-03	7.55E-02	-1.80E-02	-1.38E-01	1.58E-01
88	singlet	-71.541833	6.61	53331	187.511	7.42E-03	1.75E-02	-2.12E-01	-1.74E-02	2.14E-01
89	singlet	-71.540834	6.64	53550	186.744	2.32E-03	9.56E-02	-5.03E-02	5.12E-02	1.19E-01
90	singlet	-71.539907	6.66	53753	186.037	1.11E-02	2.44E-02	2.59E-01	1.25E-02	2.60E-01
91	singlet	-71.539244	6.68	53899	185.534	5.84E-03	1.16E-01	-8.60E-02	-1.21E-01	1.88E-01
92	singlet	-71.539040	6.69	53944	185.381	8.31E-03	1.89E-01	2.82E-02	1.17E-01	2.25E-01
93	singlet	-71.538768	6.70	54003	185.175	1.33E-03	-2.14E-02	8.31E-02	2.71E-02	9.01E-02
94	singlet	-71.538614	6.70	54037	185.060	7.03E-03	1.94E-01	2.90E-02	-6.48E-02	2.07E-01
95	singlet	-71.537662	6.73	54246	184.347	2.82E-03	-1.01E-01	2.97E-02	-7.66E-02	1.30E-01
96	singlet	-71.537590	6.73	54262	184.293	1.18E-02	2.42E-01	-8.53E-02	-7.53E-02	2.67E-01
97	singlet	-71.537180	6.74	54352	183.988	1.93E-02	2.99E-01	-1.29E-01	1.03E-01	3.42E-01
98	singlet	-71.536599	6.75	54479	183.558	1.02E-02	-2.19E-01	-9.16E-02	7.10E-02	2.48E-01
99	singlet	-71.535967	6.77	54618	183.091	1.89E-03	-8.00E-02	7.87E-03	-7.05E-02	1.07E-01
100	singlet	-71.535374	6.79	54748	182.656	2.00E-03	-3.55E-02	-8.61E-03	1.03E-01	1.09E-01
101	singlet	-71.535307	6.79	54763	182.607	6.65E-03	-1.60E-01	5.44E-02	1.05E-01	2.00E-01
102	singlet	-71.534989	6.80	54833	182.374	1.18E-01	6.65E-01	-5.07E-01	1.04E-01	8.43E-01
103	singlet	-71.534930	6.80	54846	182.331	3.33E-03	-5.98E-02	-1.12E-01	6.08E-02	1.41E-01
104	singlet	-71.534768	6.80	54881	182.213	1.75E-02	-1.98E-01	2.44E-01	-7.39E-02	3.24E-01
105	singlet	-71.534021	6.82	55045	181.671	6.89E-03	-3.04E-02	1.86E-01	-7.52E-02	2.03E-01
106	singlet	-71.533717	6.83	55112	181.451	3.69E-02	2.26E-01	-3.44E-01	2.25E-01	4.69E-01
107	singlet	-71.533095	6.85	55249	181.002	2.80E-02	-3.99E-01	-6.60E-02	-5.84E-02	4.09E-01
108	singlet	-71.532685	6.86	55339	180.708	1.77E-02	-1.68E-01	2.19E-01	1.70E-01	3.25E-01
109	singlet	-71.532521	6.87	55374	180.591	1.04E-03	-5.44E-02	-3.21E-02	4.71E-02	7.88E-02
110	singlet	-71.532102	6.88	55466	180.291	7.64E-03	-2.11E-01	2.41E-02	5.70E-03	2.13E-01
111	singlet	-71.531574	6.89	55582	179.915	1.41E-02	1.10E-01	2.67E-01	-9.93E-03	2.89E-01
112	singlet	-71.530479	6.92	55823	179.141	2.06E-02	-2.83E-01	-1.80E-01	9.13E-02	3.48E-01
113	singlet	-71.530135	6.93	55898	178.899	2.38E-02	5.51E-02	-2.85E-01	2.36E-01	3.74E-01
114	singlet	-71.528489	6.98	56259	177.750	7.55E-02	-4.25E-01	-3.46E-01	3.74E-01	6.64E-01
115	singlet	-71.527940	6.99	56380	177.370	1.62E-01	-4.35E-01	7.24E-01	-4.85E-01	9.74E-01
116	singlet	-71.527033	7.01	56579	176.746	7.78E-02	-6.51E-02	-5.13E-01	4.30E-01	6.73E-01
117	singlet	-71.526228	7.04	56756	176.196	7.31E-02	-1.32E-01	-6.37E-01	-2.03E-02	6.51E-01
118	singlet	-71.525737	7.05	56863	175.862	5.41E-02	-6.92E-02	-3.35E-01	4.42E-01	5.59E-01
119	singlet	-71.525408	7.06	56936	175.639	5.52E-02	-7.55E-03	-1.49E-01	-5.45E-01	5.65E-01
120	singlet	-71.525052	7.07	57014	175.398	1.13E-01	-5.67E-01	-5.43E-01	1.89E-01	8.08E-01
121	singlet	-71.524638	7.08	57104	175.120	6.53E-02	-1.44E-01	4.98E-01	-3.27E-01	6.13E-01
122	singlet	-71.524294	7.09	57180	174.888	1.87E-02	2.56E-01	-1.94E-01	6.11E-02	3.28E-01
123	singlet	-71.524270	7.09	57185	174.872	4.92E-02	1.61E-01	4.47E-01	-2.38E-01	5.32E-01
124	singlet	-71.523895	7.10	57268	174.621	6.75E-02	-4.13E-01	-4.34E-01	1.68E-01	6.23E-01
125	singlet	-71.523727	7.10	57304	174.508	2.61E-02	-1.11E-01	-3.06E-01	2.09E-01	3.87E-01
126	singlet	-71.523158	7.12	57429	174.128	5.17E-02	1.04E-01	2.84E-01	-4.52E-01	5.44E-01
127	singlet	-71.522475	7.14	57579	173.675	1.87E-01	3.51E-01	9.73E-01	-5.90E-02	1.03
128	singlet	-71.522425	7.14	57590	173.642	1.33E-01	-6.65E-02	-4.82E-01	7.26E-01	8.74E-01
129	singlet	-71.522058	7.15	57671	173.400	2.18E-02	-2.75E-01	-2.06E-01	-7.92E-02	3.53E-01
130	singlet	-71.521661	7.16	57758	173.138	8.58E-03	-1.99E-01	9.41E-02	-2.01E-02	2.21E-01
131	singlet	-71.520753	7.19	57957	172.543	6.23E-02	-2.17E-01	2.76E-01	4.80E-01	5.95E-01
132	singlet	-71.520202	7.20	58078	172.184	3.04E-02	-1.51E-01	-2.66E-01	-2.80E-01	4.15E-01
133	singlet	-71.519702	7.21	58188	171.859	2.17E-02	-1.09E-01	-2.72E-01	1.91E-01	3.50E-01
134	singlet	-71.519659	7.22	58197	171.831	1.91E-02	-3.00E-01	-1.30E-01	-2.92E-02	3.28E-01
135	singlet	-71.519399	7.22	58254	171.663	1.90E-02	-2.93E-01	-9.16E-02	1.14E-01	3.27E-01
136	singlet	-71.518562	7.25	58438	171.123	2.53E-02	-2.96E-01	-9.68E-02	2.13E-01	3.78E-01
137	singlet	-71.518417	7.25	58470	171.030	9.60E-03	-1.36E-01	1.59E-01	9.94E-02	2.32E-01
138	singlet	-71.517896	7.26	58584	170.696	1.30E-02	-7.59E-02	-1.72E-01	-1.94E-01	2.70E-01
139	singlet	-71.517801	7.27	58605	170.635	1.04E-01	-3.06E-01	-6.97E-01	-7.45E-02	7.64E-01
140	singlet	-71.517261	7.28	58724	170.291	3.52E-02	5.07E-02	-3.37E-01	-2.85E-01	4.44E-01
141	singlet	-71.517074	7.29	58765	170.172	8.09E-02	-6.36E-03	5.87E-01	3.30E-01	6.73E-01
142	singlet	-71.516700	7.30	58847	169.935	7.62E-03	-1.69E-01	1.94E-02	-1.16E-01	2.06E-01
143	singlet	-71.516395	7.30	58914	169.742	1.31E-02	-2.15E-01	9.43E-02	-1.36E-01	2.71E-01
144	singlet	-71.516108	7.31	58977	169.560	3.90E-02	5.21E-02	-4.28E-01	-1.79E-01	4.66E-01
145	singlet	-71.515360	7.33	59141	169.090	1.77E-02	1.44E-01	-1.56E-01	-2.31E-01	3.14E-01
146	singlet	-71.515166	7.34	59183	168.968	3.72E-02	-1.67E-01	-1.53E-01	-3.94E-01	4.55E-01
147	singlet	-71.514912	7.34	59239	168.809	4.07E-02	-5.45E-02	4.65E-01	8.04E-02	4.75E-01
148	singlet	-71.514710	7.35	59284	168.683	5.25E-02	-2.11E-01	4.10E-01	2.80E-01	5.39E-01
149	singlet	-71.514510	7.36	59327	168.558	4.15E-02	-3.41E-01	3.37E-01	3.85E-03	4.80E-01
150	singlet	-71.514306	7.36	59372	168.431	2.02E-02	2.25E-02	1.88E-02	-3.34E-01	3.35E-01
151	singlet	-71.514092	7.37	59419	168.298	2.55E-02	2.79E-01	1.16E-02	-2.52E-01	3.76E-01
152	singlet	-71.513705	7.38	59504	168.058	1.18E-02	1.93E-01	5.78E-02	1.57E-01	2.55E-01
153	singlet	-71.513357	7.39	59581	167.842	3.88E-02	2.42E-01	3.93E-01	-3.37E-02	4.63E-01
154	singlet	-71.512847	7.40	59692	167.527	4.27E-02	6.09E-02	4.41E-01	1.92E-01	4.85E-01
155	singlet	-71.512633	7.41	59739	167.396	6.82E-02	-6.72E-03	-5.77E-01	-2.06E-01	6.13E-01
156	singlet	-71.511978	7.42	59883	166.994	3.83E-03	-1.35E-01	-5.26E-02	-4.55E-03	1.45E-01
157	singlet	-71.511621	7.43	59961	166.776	9.61E-02	-7.15E-01	-1.20E-01	-3.47E-02	7.26E-01
158	singlet	-71.511606	7.43	59965	166.767	1.05E-02	-1.73E-01	1.64E-01	3.61E-02	2.41E-01
159	singlet	-71.510986	7.45	60101	166.389	9.99E-03	1.65E-01	1.24E-01	1.09E-01	2.33E-01
160	singlet	-71.510388	7.47	60232	166.026	5.25E-03	-1.60E-01	-4.52E-02	3.09E-02	1.69E-01
161	singlet	-71.509985	7.48	60320	165.783	1.04E-02	1.64E-01	1.27E-01	1.16E-01	2.38E-01
162	singlet	-71.509468	7.49	60434	165.472	2.32E-02	1.82E-01	2.00E-01	2.30E-01	3.55E-01
163	singlet	-71.509074	7.50	60520	165.235	4.93E-02	9.36E-02	5.08E-01	-3.02E-02	5.17E-01
164	singlet	-71.508930	7.51	60552	165.149	2.04E-03	9.96E-03	-4.57E-02	9.45E-02	1.05E-01
165	singlet	-71.508561	7.52	60633	164.929	4.60E-02	2.68E-01	-4.14E-01	-7.65E-02	5.00E-01
166	singlet	-71.508035	7.53	60748	164.615	3.64E-03	1.37E-01	-2.87E-02	9.70E-04	1.40E-01
167	singlet	-71.507936	7.53	60770	164.556	6.45E-03	1.78E-01	-5.53E-02	1.46E-02	1.87E-01
168	singlet	-71.507285	7.55	60913	164.170	4.29E-02	-4.77E-01	-8.21E-03	6.64E-02	4.81E-01
169	singlet	-71.507010	7.56	60973	164.008	4.66E-03	-1.01E-01	1.14E-01	-4.19E-02	1.58E-01
170	singlet	-71.506583	7.57	61067	163.756	2.88E-02	-2.01E-01	3.26E-01	-9.07E-02	3.94E-01
171	singlet	-71.506517	7.57	61082	163.717	6.58E-02	2.04E-01	5.18E-01	-2.10E-01	5.95E-01
172	singlet	-71.505791	7.59	61241	163.291	1.46E-02	2.37E-01	-1.30E-01	7.21E-02	2.80E-01
173	singlet	-71.505055	7.61	61402	162.862	4.70E-03	-1.52E-01	4.38E-02	-2.78E-03	1.58E-01
174	singlet	-71.504470	7.63	61531	162.522	1.43E-02	5.15E-02	-2.68E-01	4.39E-02	2.76E-01
175	singlet	-71.504293	7.63	61570	162.419	1.21E-02	-1.23E-01	-8.11E-02	-2.07E-01	2.54E-01
176	singlet	-71.503903	7.64	61655	162.194	1.20E-01	2.32E-01	6.51E-01	4.06E-01	8.02E-01
177	singlet	-71.503575	7.65	61727	162.004	2.67E-02	-2.16E-01	-3.09E-01	2.20E-03	3.78E-01
178	singlet	-71.503268	7.66	61795	161.828	1.00E-02	1.45E-01	-1.78E-01	-1.95E-02	2.31E-01
179	singlet	-71.503101	7.67	61831	161.732	3.96E-02	-5.50E-02	-3.53E-01	-2.89E-01	4.59E-01
180	singlet	-71.502816	7.67	61894	161.569	1.02E-02	-1.37E-01	-4.24E-02	-1.84E-01	2.33E-01
181	singlet	-71.502630	7.68	61935	161.462	4.21E-03	-1.01E-01	-9.04E-02	-6.19E-02	1.49E-01
182	singlet	-71.502395	7.69	61986	161.328	8.30E-03	-1.72E-01	8.83E-02	8.05E-02	2.09E-01
183	singlet	-71.502347	7.69	61997	161.300	8.38E-02	9.14E-02	6.59E-01	3.66E-02	6.67E-01
184	singlet	-71.501022	7.72	62288	160.547	7.72E-03	1.67E-01	-7.51E-02	8.36E-02	2.02E-01
185	singlet	-71.500521	7.74	62398	160.264	2.40E-02	-1.24E-01	-2.94E-01	1.57E-01	3.56E-01
186	singlet	-71.500426	7.74	62418	160.211	2.24E-02	-2.77E-01	1.90E-01	6.99E-02	3.43E-01
187	singlet	-71.500063	7.75	62498	160.007	5.88E-03	-8.99E-02	5.62E-02	1.40E-01	1.76E-01
188	singlet	-71.499830	7.76	62549	159.875	1.02E-02	-8.22E-02	-2.15E-01	-2.81E-02	2.32E-01
189	singlet	-71.499318	7.77	62662	159.589	2.87E-02	-3.84E-01	1.84E-02	5.66E-02	3.88E-01
190	singlet	-71.498746	7.78	62787	159.270	1.39E-02	2.42E-01	6.04E-02	-1.03E-01	2.70E-01
191	singlet	-71.498546	7.79	62831	159.158	3.26E-03	6.86E-02	-7.04E-03	1.11E-01	1.30E-01
192	singlet	-71.498219	7.80	62903	158.977	8.02E-03	-1.99E-01	-4.66E-02	-1.09E-03	2.04E-01
193	singlet	-71.498091	7.80	62931	158.906	5.75E-03	1.17E-02	-1.67E-01	-4.28E-02	1.73E-01
194	singlet	-71.497502	7.82	63060	158.580	1.59E-02	1.70E-01	-4.02E-02	2.29E-01	2.88E-01
195	singlet	-71.497320	7.82	63100	158.480	1.14E-02	2.05E-01	-1.24E-01	-4.21E-02	2.44E-01
196	singlet	-71.497168	7.83	63134	158.396	9.18E-03	1.79E-01	-1.25E-01	6.15E-03	2.18E-01
197	singlet	-71.496990	7.83	63173	158.298	1.64E-02	2.85E-01	-4.02E-02	-5.14E-02	2.93E-01
198	singlet	-71.496806	7.84	63213	158.197	5.02E-03	-2.19E-02	-1.53E-01	-4.53E-02	1.61E-01
199	singlet	-71.496696	7.84	63237	158.137	3.80E-02	4.24E-01	1.32E-01	7.25E-03	4.44E-01
200	singlet	-71.496309	7.85	63322	157.925	4.64E-02	4.22E-01	-1.80E-01	-1.75E-01	4.91E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.96Osc. strength : 9.78E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-6.9068	101a	-1.4323	43.29
97a	-6.9068	102a	-1.2455	10.16
97a	-6.9068	103a	-1.1773	20.15
98a	-6.8796	101a	-1.4323	5.99
99a	-6.8218	101a	-1.4323	13.12
99a	-6.8218	103a	-1.1773	2.27

2 singlet∆E (eV): 3.97Osc. strength : 3.03E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-6.9068	101a	-1.4323	10.98
98a	-6.8796	101a	-1.4323	38.01
98a	-6.8796	102a	-1.2455	18.54
98a	-6.8796	103a	-1.1773	22.47
99a	-6.8218	101a	-1.4323	1.37
99a	-6.8218	102a	-1.2455	2.58
99a	-6.8218	103a	-1.1773	3.81

3 singlet∆E (eV): 4.34Osc. strength : 3.41E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.4401	101a	-1.4323	2.33
100a	-6.4562	101a	-1.4323	93.32

4 singlet∆E (eV): 4.40Osc. strength : 8.34E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-6.4562	101a	-1.4323	1.58
100a	-6.4562	102a	-1.2455	62.15
100a	-6.4562	103a	-1.1773	30.23

5 singlet∆E (eV): 4.64Osc. strength : 2.46E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-6.8796	101a	-1.4323	1.08
99a	-6.8218	101a	-1.4323	9.12
100a	-6.4562	102a	-1.2455	26.92
100a	-6.4562	103a	-1.1773	56.59

6 singlet∆E (eV): 4.70Osc. strength : 3.44E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-9.0590	101a	-1.4323	1.09
95a	-7.4401	104a	-0.8995	2.54
97a	-6.9068	104a	-0.8995	1.56
98a	-6.8796	102a	-1.2455	1.05
99a	-6.8218	102a	-1.2455	44.17
99a	-6.8218	103a	-1.1773	22.97
100a	-6.4562	104a	-0.8995	19.76

7 singlet∆E (eV): 4.76Osc. strength : 2.86E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.8350	102a	-1.2455	1.39
96a	-7.1197	102a	-1.2455	1.64
97a	-6.9068	102a	-1.2455	10.19
97a	-6.9068	103a	-1.1773	9.68
97a	-6.9068	104a	-0.8995	4.76
98a	-6.8796	102a	-1.2455	2.24
98a	-6.8796	103a	-1.1773	1.84
99a	-6.8218	102a	-1.2455	11.72
99a	-6.8218	103a	-1.1773	4.26
99a	-6.8218	104a	-0.8995	1.23

Warning: Σc²_i < 50 %

8 singlet∆E (eV): 4.81Osc. strength : 1.03E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-6.9068	101a	-1.4323	1.44
97a	-6.9068	102a	-1.2455	34.89
97a	-6.9068	103a	-1.1773	20.92
97a	-6.9068	104a	-0.8995	3.52
98a	-6.8796	102a	-1.2455	2.3
98a	-6.8796	103a	-1.1773	2.12
98a	-6.8796	104a	-0.8995	6.72
99a	-6.8218	102a	-1.2455	7.09
99a	-6.8218	104a	-0.8995	5.3
100a	-6.4562	104a	-0.8995	11.1

9 singlet∆E (eV): 4.83Osc. strength : 5.41E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-6.9068	102a	-1.2455	1.47
97a	-6.9068	104a	-0.8995	2.77
98a	-6.8796	102a	-1.2455	42.41
98a	-6.8796	103a	-1.1773	20.48
98a	-6.8796	104a	-0.8995	12.5
99a	-6.8218	101a	-1.4323	1.1
99a	-6.8218	102a	-1.2455	1.86
99a	-6.8218	104a	-0.8995	2.45
100a	-6.4562	104a	-0.8995	9.65

10 singlet∆E (eV): 4.85Osc. strength : 1.27E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.1197	101a	-1.4323	15.38
97a	-6.9068	101a	-1.4323	3.15
98a	-6.8796	101a	-1.4323	5.75
98a	-6.8796	102a	-1.2455	1
99a	-6.8218	101a	-1.4323	56.03
99a	-6.8218	102a	-1.2455	1.16
99a	-6.8218	104a	-0.8995	1.91
100a	-6.4562	102a	-1.2455	3.21
100a	-6.4562	103a	-1.1773	4.17
100a	-6.4562	104a	-0.8995	1.67

11 singlet∆E (eV): 4.90Osc. strength : 1.99E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-6.8218	103a	-1.1773	1.17
99a	-6.8218	106a	-0.5800	2.61
100a	-6.4562	105a	-0.7349	88.31

12 singlet∆E (eV): 5.00Osc. strength : 1.26E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.4401	102a	-1.2455	1.01
96a	-7.1197	101a	-1.4323	1.59
96a	-7.1197	102a	-1.2455	10.06
97a	-6.9068	101a	-1.4323	1.4
97a	-6.9068	103a	-1.1773	3
98a	-6.8796	102a	-1.2455	1.06
98a	-6.8796	103a	-1.1773	2.23
98a	-6.8796	104a	-0.8995	1.29
99a	-6.8218	102a	-1.2455	17.32
99a	-6.8218	103a	-1.1773	39.62

13 singlet∆E (eV): 5.04Osc. strength : 3.11E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.4401	102a	-1.2455	4.04
95a	-7.4401	103a	-1.1773	2.91
96a	-7.1197	101a	-1.4323	13.1
96a	-7.1197	102a	-1.2455	3.15
97a	-6.9068	101a	-1.4323	2.31
97a	-6.9068	104a	-0.8995	5.51
98a	-6.8796	104a	-0.8995	5.18
99a	-6.8218	102a	-1.2455	2.23
99a	-6.8218	103a	-1.1773	7.24
99a	-6.8218	104a	-0.8995	42.94

14 singlet∆E (eV): 5.05Osc. strength : 2.36E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.1197	102a	-1.2455	28.14
96a	-7.1197	103a	-1.1773	14.08
97a	-6.9068	103a	-1.1773	1.11
97a	-6.9068	105a	-0.7349	1.14
99a	-6.8218	102a	-1.2455	1.98
99a	-6.8218	103a	-1.1773	6.03
99a	-6.8218	105a	-0.7349	4.25
100a	-6.4562	106a	-0.5800	33.77

15 singlet∆E (eV): 5.05Osc. strength : 1.17E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.1197	101a	-1.4323	1.68
96a	-7.1197	102a	-1.2455	21.6
96a	-7.1197	103a	-1.1773	9.8
96a	-7.1197	105a	-0.7349	1.55
99a	-6.8218	103a	-1.1773	2.87
99a	-6.8218	105a	-0.7349	6.38
100a	-6.4562	106a	-0.5800	40.54
100a	-6.4562	107a	-0.5539	6.28

16 singlet∆E (eV): 5.10Osc. strength : 7.78E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.8350	101a	-1.4323	1.73
96a	-7.1197	101a	-1.4323	37.75
97a	-6.9068	101a	-1.4323	4.82
97a	-6.9068	102a	-1.2455	5.93
97a	-6.9068	103a	-1.1773	1.68
97a	-6.9068	105a	-0.7349	1.14
98a	-6.8796	101a	-1.4323	19.61
98a	-6.8796	102a	-1.2455	3.63
98a	-6.8796	103a	-1.1773	2.94
98a	-6.8796	105a	-0.7349	1.1

17 singlet∆E (eV): 5.11Osc. strength : 2.47E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.1197	101a	-1.4323	9.87
97a	-6.9068	101a	-1.4323	6.25
98a	-6.8796	101a	-1.4323	25.37
98a	-6.8796	102a	-1.2455	18.02
98a	-6.8796	103a	-1.1773	21.07
98a	-6.8796	104a	-0.8995	5.19
99a	-6.8218	101a	-1.4323	6.51
99a	-6.8218	104a	-0.8995	3.13

18 singlet∆E (eV): 5.13Osc. strength : 2.38E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.4401	107a	-0.5539	1.05
96a	-7.1197	102a	-1.2455	3.06
100a	-6.4562	106a	-0.5800	5.4
100a	-6.4562	107a	-0.5539	85.56

19 singlet∆E (eV): 5.16Osc. strength : 1.44E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.1197	101a	-1.4323	11.05
97a	-6.9068	101a	-1.4323	19.7
97a	-6.9068	102a	-1.2455	30.09
97a	-6.9068	103a	-1.1773	24.32
97a	-6.9068	104a	-0.8995	1.53
98a	-6.8796	103a	-1.1773	1.31
99a	-6.8218	101a	-1.4323	4.47
99a	-6.8218	102a	-1.2455	1.44

20 singlet∆E (eV): 5.25Osc. strength : 6.48E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-7.6799	108a	-0.2826	5.15
95a	-7.4401	102a	-1.2455	2.56
95a	-7.4401	103a	-1.1773	1.8
95a	-7.4401	108a	-0.2826	1.69
96a	-7.1197	102a	-1.2455	8.61
96a	-7.1197	103a	-1.1773	16.97
96a	-7.1197	104a	-0.8995	22.54
96a	-7.1197	107a	-0.5539	3.84
97a	-6.9068	105a	-0.7349	6.46
97a	-6.9068	106a	-0.5800	1.18

21 singlet∆E (eV): 5.30Osc. strength : 1.66E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-7.6799	101a	-1.4323	1.55
94a	-7.6799	108a	-0.2826	4.46
95a	-7.4401	102a	-1.2455	1.51
95a	-7.4401	108a	-0.2826	1.4
96a	-7.1197	102a	-1.2455	7.22
96a	-7.1197	103a	-1.1773	18.27
96a	-7.1197	104a	-0.8995	6.88
96a	-7.1197	107a	-0.5539	3.56
97a	-6.9068	103a	-1.1773	1.16
97a	-6.9068	104a	-0.8995	2.44

Warning: Σc²_i < 50 %

22 singlet∆E (eV): 5.32Osc. strength : 3.31E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.4401	101a	-1.4323	6.35
95a	-7.4401	102a	-1.2455	1.07
96a	-7.1197	102a	-1.2455	8.05
96a	-7.1197	103a	-1.1773	21.24
97a	-6.9068	101a	-1.4323	2.17
97a	-6.9068	105a	-0.7349	21.43
97a	-6.9068	106a	-0.5800	7.78
98a	-6.8796	105a	-0.7349	5.69
98a	-6.8796	106a	-0.5800	2.22
99a	-6.8218	105a	-0.7349	12.73

23 singlet∆E (eV): 5.32Osc. strength : 3.82E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.4401	101a	-1.4323	13.9
96a	-7.1197	102a	-1.2455	1.15
96a	-7.1197	103a	-1.1773	2.93
97a	-6.9068	105a	-0.7349	3.41
98a	-6.8796	105a	-0.7349	25.61
98a	-6.8796	106a	-0.5800	26.16
98a	-6.8796	107a	-0.5539	5.04
99a	-6.8218	105a	-0.7349	3.99
99a	-6.8218	106a	-0.5800	4.47

24 singlet∆E (eV): 5.34Osc. strength : 2.18E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.4401	102a	-1.2455	1.75
96a	-7.1197	103a	-1.1773	1.31
96a	-7.1197	104a	-0.8995	8.98
97a	-6.9068	102a	-1.2455	1.3
97a	-6.9068	103a	-1.1773	3.41
97a	-6.9068	104a	-0.8995	2.08
97a	-6.9068	105a	-0.7349	2.26
98a	-6.8796	102a	-1.2455	1.59
98a	-6.8796	103a	-1.1773	6.17
98a	-6.8796	104a	-0.8995	18.39

Warning: Σc²_i < 50 %

25 singlet∆E (eV): 5.35Osc. strength : 3.40E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.1197	104a	-0.8995	2.13
97a	-6.9068	104a	-0.8995	2.18
98a	-6.8796	102a	-1.2455	3.15
98a	-6.8796	103a	-1.1773	11.59
98a	-6.8796	104a	-0.8995	37.51
98a	-6.8796	105a	-0.7349	1.24
99a	-6.8218	103a	-1.1773	1.1
99a	-6.8218	105a	-0.7349	3
100a	-6.4562	106a	-0.5800	1.03
100a	-6.4562	108a	-0.2826	28.75

26 singlet∆E (eV): 5.39Osc. strength : 2.27E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-7.6799	101a	-1.4323	1.18
94a	-7.6799	108a	-0.2826	4.89
96a	-7.1197	104a	-0.8995	8.46
96a	-7.1197	106a	-0.5800	1.27
96a	-7.1197	107a	-0.5539	7.14
97a	-6.9068	103a	-1.1773	2.56
97a	-6.9068	104a	-0.8995	21.53
98a	-6.8796	103a	-1.1773	2.78
98a	-6.8796	104a	-0.8995	5.36
98a	-6.8796	105a	-0.7349	3.78

27 singlet∆E (eV): 5.43Osc. strength : 2.70E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.4401	101a	-1.4323	60.12
95a	-7.4401	102a	-1.2455	1.19
96a	-7.1197	103a	-1.1773	5.05
96a	-7.1197	104a	-0.8995	2.47
97a	-6.9068	104a	-0.8995	6.64
97a	-6.9068	105a	-0.7349	5.28
98a	-6.8796	105a	-0.7349	2.38
98a	-6.8796	106a	-0.5800	1.15
99a	-6.8218	106a	-0.5800	1.28
100a	-6.4562	101a	-1.4323	1.25

28 singlet∆E (eV): 5.45Osc. strength : 2.91E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.4401	101a	-1.4323	5.03
95a	-7.4401	102a	-1.2455	1.08
96a	-7.1197	104a	-0.8995	13.89
97a	-6.9068	102a	-1.2455	1.35
97a	-6.9068	103a	-1.1773	4.97
97a	-6.9068	104a	-0.8995	29.65
97a	-6.9068	105a	-0.7349	8.1
98a	-6.8796	105a	-0.7349	2.1
99a	-6.8218	104a	-0.8995	1.92
99a	-6.8218	105a	-0.7349	14.89

29 singlet∆E (eV): 5.46Osc. strength : 3.09E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-7.6799	108a	-0.2826	2.39
95a	-7.4401	101a	-1.4323	2.5
95a	-7.4401	102a	-1.2455	3.38
96a	-7.1197	104a	-0.8995	7.5
96a	-7.1197	105a	-0.7349	1.2
96a	-7.1197	107a	-0.5539	3.44
97a	-6.9068	103a	-1.1773	1.33
97a	-6.9068	104a	-0.8995	9.84
97a	-6.9068	105a	-0.7349	2.92
98a	-6.8796	105a	-0.7349	6.47

Warning: Σc²_i < 50 %

30 singlet∆E (eV): 5.53Osc. strength : 1.22E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-7.6799	102a	-1.2455	3.22
94a	-7.6799	103a	-1.1773	1
95a	-7.4401	102a	-1.2455	62.19
95a	-7.4401	103a	-1.1773	6.84
96a	-7.1197	104a	-0.8995	13.55
99a	-6.8218	104a	-0.8995	4.62
99a	-6.8218	105a	-0.7349	1.61

31 singlet∆E (eV): 5.56Osc. strength : 3.48E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.4401	105a	-0.7349	6.55
96a	-7.1197	105a	-0.7349	1.11
96a	-7.1197	106a	-0.5800	1.57
97a	-6.9068	106a	-0.5800	4.76
98a	-6.8796	106a	-0.5800	6.99
99a	-6.8218	106a	-0.5800	54.8
99a	-6.8218	107a	-0.5539	7.01
100a	-6.4562	105a	-0.7349	2.88
100a	-6.4562	106a	-0.5800	1
100a	-6.4562	110a	0.0688	1.76

32 singlet∆E (eV): 5.62Osc. strength : 4.59E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-7.6799	101a	-1.4323	85.93
94a	-7.6799	102a	-1.2455	3.2
99a	-6.8218	107a	-0.5539	3.54

33 singlet∆E (eV): 5.64Osc. strength : 9.10E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.8350	101a	-1.4323	11.48
94a	-7.6799	102a	-1.2455	2.07
95a	-7.4401	102a	-1.2455	7.61
95a	-7.4401	103a	-1.1773	58.89
98a	-6.8796	105a	-0.7349	1.92
99a	-6.8218	105a	-0.7349	1.67

34 singlet∆E (eV): 5.68Osc. strength : 3.52E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.8350	107a	-0.5539	1.28
94a	-7.6799	101a	-1.4323	4.93
94a	-7.6799	102a	-1.2455	33.75
94a	-7.6799	103a	-1.1773	9
94a	-7.6799	108a	-0.2826	1.65
96a	-7.1197	104a	-0.8995	2.66
96a	-7.1197	106a	-0.5800	2.33
96a	-7.1197	107a	-0.5539	15.66
97a	-6.9068	107a	-0.5539	3.96
98a	-6.8796	107a	-0.5539	1.41

35 singlet∆E (eV): 5.69Osc. strength : 1.16E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.8350	107a	-0.5539	1.53
94a	-7.6799	102a	-1.2455	32.32
94a	-7.6799	103a	-1.1773	5.7
95a	-7.4401	103a	-1.1773	3.22
96a	-7.1197	104a	-0.8995	2.38
96a	-7.1197	106a	-0.5800	3.17
96a	-7.1197	107a	-0.5539	18.21
97a	-6.9068	107a	-0.5539	4.8
99a	-6.8218	107a	-0.5539	13.16
100a	-6.4562	110a	0.0688	4.13

36 singlet∆E (eV): 5.72Osc. strength : 3.16E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.8350	101a	-1.4323	1.68
95a	-7.4401	106a	-0.5800	1.01
96a	-7.1197	105a	-0.7349	31.03
96a	-7.1197	106a	-0.5800	1.42
97a	-6.9068	106a	-0.5800	2.64
99a	-6.8218	105a	-0.7349	6.78
99a	-6.8218	111a	0.2482	1.33
100a	-6.4562	109a	0.0127	40.86
100a	-6.4562	110a	0.0688	4.98

37 singlet∆E (eV): 5.74Osc. strength : 8.40E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.8350	101a	-1.4323	70.51
95a	-7.4401	102a	-1.2455	3.44
95a	-7.4401	103a	-1.1773	14.24
98a	-6.8796	105a	-0.7349	1.04

38 singlet∆E (eV): 5.75Osc. strength : 1.36E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.4401	105a	-0.7349	1.46
96a	-7.1197	107a	-0.5539	1.53
99a	-6.8218	106a	-0.5800	2.41
99a	-6.8218	108a	-0.2826	1
99a	-6.8218	109a	0.0127	3.6
100a	-6.4562	109a	0.0127	9.59
100a	-6.4562	110a	0.0688	56.52
100a	-6.4562	111a	0.2482	10.18
100a	-6.4562	114a	0.5874	1.26

39 singlet∆E (eV): 5.77Osc. strength : 1.24E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.8350	101a	-1.4323	3.19
97a	-6.9068	105a	-0.7349	4.32
98a	-6.8796	105a	-0.7349	37.7
98a	-6.8796	106a	-0.5800	37.38
98a	-6.8796	107a	-0.5539	2.43
99a	-6.8218	105a	-0.7349	1.25
99a	-6.8218	106a	-0.5800	4.27

40 singlet∆E (eV): 5.78Osc. strength : 1.18E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.1197	105a	-0.7349	36.88
96a	-7.1197	107a	-0.5539	4.95
97a	-6.9068	105a	-0.7349	1.82
97a	-6.9068	106a	-0.5800	4.43
98a	-6.8796	105a	-0.7349	1.21
99a	-6.8218	109a	0.0127	1.5
99a	-6.8218	110a	0.0688	1.49
100a	-6.4562	109a	0.0127	25.62
100a	-6.4562	110a	0.0688	7.27

41 singlet∆E (eV): 5.80Osc. strength : 6.69E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-8.6450	103a	-1.1773	1.7
91a	-8.6450	104a	-0.8995	3.79
92a	-8.5909	101a	-1.4323	1.72
92a	-8.5909	102a	-1.2455	8.67
92a	-8.5909	103a	-1.1773	12.59
92a	-8.5909	104a	-0.8995	10.9
97a	-6.9068	106a	-0.5800	1.98
97a	-6.9068	107a	-0.5539	1.26
98a	-6.8796	104a	-0.8995	1.02
98a	-6.8796	106a	-0.5800	4.37

Warning: Σc²_i < 50 %

42 singlet∆E (eV): 5.82Osc. strength : 2.31E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-8.6450	101a	-1.4323	1.53
91a	-8.6450	102a	-1.2455	7.36
91a	-8.6450	103a	-1.1773	11.09
91a	-8.6450	104a	-0.8995	12.15
92a	-8.5909	102a	-1.2455	9.47
92a	-8.5909	103a	-1.1773	12.38
93a	-7.8350	102a	-1.2455	2.44
94a	-7.6799	102a	-1.2455	7.59
94a	-7.6799	103a	-1.1773	1.52
94a	-7.6799	104a	-0.8995	1.16

43 singlet∆E (eV): 5.82Osc. strength : 2.77E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-8.6450	102a	-1.2455	10.59
91a	-8.6450	103a	-1.1773	16.55
92a	-8.5909	101a	-1.4323	3.01
92a	-8.5909	102a	-1.2455	1.99
92a	-8.5909	103a	-1.1773	3.34
92a	-8.5909	104a	-0.8995	19.22
94a	-7.6799	102a	-1.2455	1.58
94a	-7.6799	103a	-1.1773	1.64
98a	-6.8796	106a	-0.5800	2.48
98a	-6.8796	107a	-0.5539	22.02

44 singlet∆E (eV): 5.82Osc. strength : 8.33E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.8350	102a	-1.2455	26.03
95a	-7.4401	104a	-0.8995	21.56
95a	-7.4401	105a	-0.7349	5.54
96a	-7.1197	105a	-0.7349	6.06
96a	-7.1197	106a	-0.5800	1.17
97a	-6.9068	105a	-0.7349	1.45
97a	-6.9068	106a	-0.5800	7.4
97a	-6.9068	107a	-0.5539	1.35
99a	-6.8218	106a	-0.5800	7.21
99a	-6.8218	108a	-0.2826	1.48

45 singlet∆E (eV): 5.83Osc. strength : 3.83E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.8350	102a	-1.2455	14.53
94a	-7.6799	103a	-1.1773	2.34
95a	-7.4401	104a	-0.8995	13.49
95a	-7.4401	105a	-0.7349	1.22
96a	-7.1197	105a	-0.7349	4.62
96a	-7.1197	107a	-0.5539	1.25
97a	-6.9068	105a	-0.7349	5.43
97a	-6.9068	106a	-0.5800	31.71
98a	-6.8796	106a	-0.5800	1.72
98a	-6.8796	107a	-0.5539	6.57

46 singlet∆E (eV): 5.84Osc. strength : 9.16E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.8350	102a	-1.2455	1.54
95a	-7.4401	104a	-0.8995	1.41
95a	-7.4401	105a	-0.7349	4.2
96a	-7.1197	106a	-0.5800	3.63
97a	-6.9068	106a	-0.5800	3.31
97a	-6.9068	107a	-0.5539	43.48
98a	-6.8796	107a	-0.5539	9.61
99a	-6.8218	106a	-0.5800	1.14
99a	-6.8218	107a	-0.5539	2.56
99a	-6.8218	108a	-0.2826	12.01

47 singlet∆E (eV): 5.86Osc. strength : 2.61E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.8350	101a	-1.4323	1.8
93a	-7.8350	103a	-1.1773	1.46
94a	-7.6799	102a	-1.2455	1.63
94a	-7.6799	103a	-1.1773	12.38
95a	-7.4401	105a	-0.7349	4
96a	-7.1197	105a	-0.7349	2.11
96a	-7.1197	107a	-0.5539	2.61
96a	-7.1197	108a	-0.2826	1.57
97a	-6.9068	105a	-0.7349	2.66
97a	-6.9068	106a	-0.5800	12.09

Warning: Σc²_i < 50 %

48 singlet∆E (eV): 5.88Osc. strength : 1.88E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-8.6450	102a	-1.2455	2
91a	-8.6450	103a	-1.1773	2.12
91a	-8.6450	104a	-0.8995	1.14
94a	-7.6799	102a	-1.2455	8.28
94a	-7.6799	103a	-1.1773	53.97
95a	-7.4401	104a	-0.8995	8.79
97a	-6.9068	107a	-0.5539	2.02
99a	-6.8218	108a	-0.2826	10.18

49 singlet∆E (eV): 5.91Osc. strength : 5.58E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.8350	103a	-1.1773	4.38
93a	-7.8350	108a	-0.2826	1.76
94a	-7.6799	103a	-1.1773	1.42
95a	-7.4401	104a	-0.8995	4.94
95a	-7.4401	105a	-0.7349	12.21
95a	-7.4401	106a	-0.5800	1.3
96a	-7.1197	106a	-0.5800	17.97
96a	-7.1197	107a	-0.5539	1.17
96a	-7.1197	108a	-0.2826	2.27
97a	-6.9068	106a	-0.5800	5.43

50 singlet∆E (eV): 5.93Osc. strength : 2.84E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.8350	102a	-1.2455	20.79
93a	-7.8350	103a	-1.1773	23.12
94a	-7.6799	103a	-1.1773	1.16
94a	-7.6799	104a	-0.8995	3.28
95a	-7.4401	101a	-1.4323	1.44
95a	-7.4401	104a	-0.8995	19.99
96a	-7.1197	106a	-0.5800	10.64
97a	-6.9068	106a	-0.5800	1.02
100a	-6.4562	111a	0.2482	3.14
100a	-6.4562	113a	0.4650	1.51

51 singlet∆E (eV): 5.96Osc. strength : 2.69E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.8350	102a	-1.2455	3.87
93a	-7.8350	103a	-1.1773	8.27
93a	-7.8350	106a	-0.5800	1.78
95a	-7.4401	105a	-0.7349	11.04
95a	-7.4401	106a	-0.5800	2.02
96a	-7.1197	106a	-0.5800	31.8
96a	-7.1197	107a	-0.5539	4.44
99a	-6.8218	108a	-0.2826	2.49
99a	-6.8218	109a	0.0127	3.34
100a	-6.4562	109a	0.0127	1.03

52 singlet∆E (eV): 5.99Osc. strength : 4.75E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-9.0590	101a	-1.4323	2.31
90a	-8.8380	102a	-1.2455	1
90a	-8.8380	103a	-1.1773	2.04
92a	-8.5909	101a	-1.4323	2.14
93a	-7.8350	102a	-1.2455	4.96
93a	-7.8350	103a	-1.1773	29.19
93a	-7.8350	105a	-0.7349	2.61
94a	-7.6799	103a	-1.1773	1.35
94a	-7.6799	104a	-0.8995	13.71
95a	-7.4401	104a	-0.8995	3.92

53 singlet∆E (eV): 6.01Osc. strength : 1.36E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.8350	103a	-1.1773	2.87
93a	-7.8350	105a	-0.7349	17.38
94a	-7.6799	106a	-0.5800	1.39
95a	-7.4401	106a	-0.5800	36.57
95a	-7.4401	107a	-0.5539	4.44
96a	-7.1197	105a	-0.7349	1.52
97a	-6.9068	108a	-0.2826	1.44
97a	-6.9068	109a	0.0127	2.27
99a	-6.8218	110a	0.0688	4.75
99a	-6.8218	112a	0.3904	1.47

54 singlet∆E (eV): 6.02Osc. strength : 9.80E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-8.5909	101a	-1.4323	1.01
93a	-7.8350	102a	-1.2455	1.43
93a	-7.8350	103a	-1.1773	2.96
94a	-7.6799	104a	-0.8995	11.25
95a	-7.4401	105a	-0.7349	12.23
96a	-7.1197	106a	-0.5800	5.94
96a	-7.1197	107a	-0.5539	1.16
100a	-6.4562	110a	0.0688	3.6
100a	-6.4562	111a	0.2482	42.02
100a	-6.4562	113a	0.4650	2.3

55 singlet∆E (eV): 6.06Osc. strength : 2.47E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.8350	103a	-1.1773	3.77
93a	-7.8350	104a	-0.8995	1.68
94a	-7.6799	104a	-0.8995	2.9
97a	-6.9068	105a	-0.7349	2.89
97a	-6.9068	108a	-0.2826	35.89
97a	-6.9068	109a	0.0127	13.38
97a	-6.9068	111a	0.2482	2.31
98a	-6.8796	108a	-0.2826	11.51
99a	-6.8218	108a	-0.2826	8.9
99a	-6.8218	109a	0.0127	3.33

56 singlet∆E (eV): 6.07Osc. strength : 5.85E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-9.0590	101a	-1.4323	4.04
90a	-8.8380	102a	-1.2455	2.34
90a	-8.8380	103a	-1.1773	2.41
91a	-8.6450	102a	-1.2455	1.57
92a	-8.5909	101a	-1.4323	6.95
92a	-8.5909	102a	-1.2455	1.27
93a	-7.8350	102a	-1.2455	4.06
93a	-7.8350	103a	-1.1773	1.14
94a	-7.6799	103a	-1.1773	1.63
94a	-7.6799	104a	-0.8995	51.16

57 singlet∆E (eV): 6.08Osc. strength : 2.07E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.8350	104a	-0.8995	1.17
95a	-7.4401	105a	-0.7349	4.11
97a	-6.9068	108a	-0.2826	7.64
97a	-6.9068	109a	0.0127	3.01
98a	-6.8796	108a	-0.2826	49.76
98a	-6.8796	109a	0.0127	2.83
98a	-6.8796	110a	0.0688	5.58
98a	-6.8796	111a	0.2482	1.33
99a	-6.8218	108a	-0.2826	1.55
99a	-6.8218	109a	0.0127	1.99

58 singlet∆E (eV): 6.09Osc. strength : 1.37E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.8350	105a	-0.7349	1.38
94a	-7.6799	104a	-0.8995	1.05
95a	-7.4401	105a	-0.7349	12.95
96a	-7.1197	106a	-0.5800	1.11
97a	-6.9068	109a	0.0127	3.46
98a	-6.8796	108a	-0.2826	16.45
99a	-6.8218	109a	0.0127	2.57
99a	-6.8218	110a	0.0688	4.91
100a	-6.4562	112a	0.3904	27.17
100a	-6.4562	113a	0.4650	10.4

59 singlet∆E (eV): 6.14Osc. strength : 2.14E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-8.6450	101a	-1.4323	1.98
92a	-8.5909	101a	-1.4323	4.68
92a	-8.5909	102a	-1.2455	3.6
93a	-7.8350	104a	-0.8995	2.36
93a	-7.8350	105a	-0.7349	1.17
95a	-7.4401	106a	-0.5800	2.54
95a	-7.4401	107a	-0.5539	1.07
97a	-6.9068	108a	-0.2826	10.64
97a	-6.9068	109a	0.0127	3.89
97a	-6.9068	111a	0.2482	1.44

Warning: Σc²_i < 50 %

60 singlet∆E (eV): 6.14Osc. strength : 1.59E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.8380	101a	-1.4323	1.95
91a	-8.6450	101a	-1.4323	7.2
92a	-8.5909	101a	-1.4323	2.02
92a	-8.5909	102a	-1.2455	1.63
93a	-7.8350	104a	-0.8995	18.94
97a	-6.9068	108a	-0.2826	4.83
97a	-6.9068	109a	0.0127	1.28
97a	-6.9068	110a	0.0688	1.3
98a	-6.8796	108a	-0.2826	8.87
98a	-6.8796	109a	0.0127	7.63

61 singlet∆E (eV): 6.15Osc. strength : 8.55E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-8.6450	102a	-1.2455	1.21
92a	-8.5909	101a	-1.4323	7.67
92a	-8.5909	102a	-1.2455	2.45
93a	-7.8350	105a	-0.7349	1.26
95a	-7.4401	106a	-0.5800	6.42
97a	-6.9068	108a	-0.2826	10.93
97a	-6.9068	109a	0.0127	17.73
97a	-6.9068	110a	0.0688	1.37
97a	-6.9068	111a	0.2482	1.49
98a	-6.8796	109a	0.0127	4.12

62 singlet∆E (eV): 6.15Osc. strength : 2.41E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-9.0590	101a	-1.4323	1.53
90a	-8.8380	101a	-1.4323	3.39
91a	-8.6450	101a	-1.4323	6.72
92a	-8.5909	101a	-1.4323	7.28
92a	-8.5909	102a	-1.2455	9.57
92a	-8.5909	103a	-1.1773	2.94
93a	-7.8350	103a	-1.1773	1.11
93a	-7.8350	104a	-0.8995	18.86
96a	-7.1197	108a	-0.2826	1.23
97a	-6.9068	108a	-0.2826	6.01

63 singlet∆E (eV): 6.17Osc. strength : 4.04E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-9.0590	101a	-1.4323	4.31
90a	-8.8380	103a	-1.1773	1.17
91a	-8.6450	101a	-1.4323	16.32
91a	-8.6450	102a	-1.2455	13.66
91a	-8.6450	103a	-1.1773	3.6
92a	-8.5909	101a	-1.4323	28.64
93a	-7.8350	103a	-1.1773	3.25
93a	-7.8350	104a	-0.8995	1.46
94a	-7.6799	104a	-0.8995	1.82
95a	-7.4401	104a	-0.8995	1.82

64 singlet∆E (eV): 6.19Osc. strength : 7.33E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-9.0590	102a	-1.2455	1.14
89a	-9.0590	103a	-1.1773	1.9
90a	-8.8380	101a	-1.4323	3.98
91a	-8.6450	101a	-1.4323	34.14
92a	-8.5909	101a	-1.4323	1.87
92a	-8.5909	102a	-1.2455	11.15
92a	-8.5909	103a	-1.1773	2.92
93a	-7.8350	104a	-0.8995	31.34
96a	-7.1197	108a	-0.2826	1.97
97a	-6.9068	108a	-0.2826	1.5

65 singlet∆E (eV): 6.21Osc. strength : 1.39E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.8350	104a	-0.8995	1.6
94a	-7.6799	107a	-0.5539	2.33
95a	-7.4401	106a	-0.5800	3.4
95a	-7.4401	107a	-0.5539	27.09
96a	-7.1197	108a	-0.2826	29.06
96a	-7.1197	110a	0.0688	1.19
97a	-6.9068	108a	-0.2826	4.74
97a	-6.9068	109a	0.0127	1.08
98a	-6.8796	110a	0.0688	2.56
99a	-6.8218	109a	0.0127	2.05

66 singlet∆E (eV): 6.25Osc. strength : 7.65E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.4401	107a	-0.5539	10.56
96a	-7.1197	109a	0.0127	5.5
96a	-7.1197	110a	0.0688	6.26
96a	-7.1197	111a	0.2482	2.17
97a	-6.9068	109a	0.0127	5.63
97a	-6.9068	111a	0.2482	1.07
98a	-6.8796	110a	0.0688	1.38
99a	-6.8218	109a	0.0127	7.06
99a	-6.8218	110a	0.0688	9.03
100a	-6.4562	111a	0.2482	2.25

67 singlet∆E (eV): 6.25Osc. strength : 1.80E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-7.6799	105a	-0.7349	1
95a	-7.4401	106a	-0.5800	3.19
95a	-7.4401	107a	-0.5539	7.84
96a	-7.1197	108a	-0.2826	2.4
97a	-6.9068	109a	0.0127	5.32
98a	-6.8796	109a	0.0127	3.56
98a	-6.8796	110a	0.0688	2.4
99a	-6.8218	109a	0.0127	14.28
99a	-6.8218	110a	0.0688	12.77
100a	-6.4562	111a	0.2482	1.77

68 singlet∆E (eV): 6.30Osc. strength : 9.29E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-7.6799	105a	-0.7349	2.15
94a	-7.6799	106a	-0.5800	1.8
94a	-7.6799	107a	-0.5539	10.27
95a	-7.4401	106a	-0.5800	3.15
95a	-7.4401	107a	-0.5539	22.94
96a	-7.1197	108a	-0.2826	12.72
96a	-7.1197	110a	0.0688	4.26
99a	-6.8218	109a	0.0127	2.75
99a	-6.8218	111a	0.2482	9.33
100a	-6.4562	109a	0.0127	1.45

69 singlet∆E (eV): 6.32Osc. strength : 2.00E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.8350	105a	-0.7349	2.61
94a	-7.6799	105a	-0.7349	27.72
94a	-7.6799	106a	-0.5800	5.34
94a	-7.6799	107a	-0.5539	2.49
95a	-7.4401	107a	-0.5539	7.68
95a	-7.4401	109a	0.0127	2.48
96a	-7.1197	108a	-0.2826	3.96
96a	-7.1197	109a	0.0127	4.14
96a	-7.1197	110a	0.0688	6.92
97a	-6.9068	110a	0.0688	1.13

70 singlet∆E (eV): 6.33Osc. strength : 4.96E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.8350	105a	-0.7349	3.73
93a	-7.8350	106a	-0.5800	1.06
94a	-7.6799	105a	-0.7349	11.66
94a	-7.6799	107a	-0.5539	1.36
95a	-7.4401	105a	-0.7349	1.68
95a	-7.4401	107a	-0.5539	1.47
95a	-7.4401	109a	0.0127	1.12
95a	-7.4401	110a	0.0688	1.32
96a	-7.1197	109a	0.0127	7.08
96a	-7.1197	110a	0.0688	1.38

Warning: Σc²_i < 50 %

71 singlet∆E (eV): 6.34Osc. strength : 1.03E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.8350	106a	-0.5800	1.19
94a	-7.6799	105a	-0.7349	32.98
94a	-7.6799	107a	-0.5539	12.37
94a	-7.6799	110a	0.0688	1.2
95a	-7.4401	105a	-0.7349	3.1
95a	-7.4401	107a	-0.5539	3.24
96a	-7.1197	108a	-0.2826	6.61
99a	-6.8218	109a	0.0127	2.63
99a	-6.8218	110a	0.0688	4.93
100a	-6.4562	110a	0.0688	1.28

72 singlet∆E (eV): 6.38Osc. strength : 6.64E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.8350	105a	-0.7349	41.3
93a	-7.8350	106a	-0.5800	2.59
94a	-7.6799	106a	-0.5800	2.39
94a	-7.6799	107a	-0.5539	1.66
95a	-7.4401	105a	-0.7349	4.47
95a	-7.4401	106a	-0.5800	20.43
95a	-7.4401	107a	-0.5539	2.03
95a	-7.4401	108a	-0.2826	2.13
96a	-7.1197	109a	0.0127	1.93
96a	-7.1197	110a	0.0688	1.64

73 singlet∆E (eV): 6.39Osc. strength : 4.76E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.8380	101a	-1.4323	1.47
97a	-6.9068	109a	0.0127	1.39
97a	-6.9068	110a	0.0688	8.87
97a	-6.9068	112a	0.3904	5.04
98a	-6.8796	109a	0.0127	22.18
98a	-6.8796	110a	0.0688	26.69
98a	-6.8796	111a	0.2482	6.27
98a	-6.8796	113a	0.4650	6.13
98a	-6.8796	114a	0.5874	3.14
99a	-6.8218	109a	0.0127	1.45

74 singlet∆E (eV): 6.40Osc. strength : 1.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-6.9068	110a	0.0688	51.42
97a	-6.9068	112a	0.3904	9.08
97a	-6.9068	114a	0.5874	4.11
98a	-6.8796	109a	0.0127	8.33
98a	-6.8796	110a	0.0688	3.42
98a	-6.8796	111a	0.2482	1.62
98a	-6.8796	112a	0.3904	1.63
98a	-6.8796	113a	0.4650	2.27
99a	-6.8218	111a	0.2482	1.49
99a	-6.8218	112a	0.3904	4.42

75 singlet∆E (eV): 6.47Osc. strength : 2.24E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.8350	105a	-0.7349	4.24
93a	-7.8350	107a	-0.5539	5.15
95a	-7.4401	108a	-0.2826	5.77
96a	-7.1197	109a	0.0127	32.23
96a	-7.1197	110a	0.0688	3.37
96a	-7.1197	112a	0.3904	1.37
96a	-7.1197	113a	0.4650	1.86
98a	-6.8796	109a	0.0127	1.21
99a	-6.8218	111a	0.2482	6.62
99a	-6.8218	112a	0.3904	20.42

76 singlet∆E (eV): 6.49Osc. strength : 4.32E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.8350	105a	-0.7349	4.52
93a	-7.8350	106a	-0.5800	8.19
93a	-7.8350	107a	-0.5539	35.86
95a	-7.4401	108a	-0.2826	15.21
96a	-7.1197	109a	0.0127	15.85
99a	-6.8218	107a	-0.5539	1.01
99a	-6.8218	111a	0.2482	2.44
100a	-6.4562	113a	0.4650	1.46

77 singlet∆E (eV): 6.51Osc. strength : 4.50E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.8380	101a	-1.4323	2.18
93a	-7.8350	105a	-0.7349	2.44
94a	-7.6799	105a	-0.7349	1.85
94a	-7.6799	106a	-0.5800	30.58
94a	-7.6799	107a	-0.5539	3.75
95a	-7.4401	108a	-0.2826	4.46
96a	-7.1197	110a	0.0688	6.36
97a	-6.9068	109a	0.0127	1.22
98a	-6.8796	109a	0.0127	2.64
98a	-6.8796	111a	0.2482	11.34

78 singlet∆E (eV): 6.52Osc. strength : 3.29E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.8380	101a	-1.4323	6.28
91a	-8.6450	101a	-1.4323	2.19
91a	-8.6450	104a	-0.8995	1.07
92a	-8.5909	102a	-1.2455	4.31
92a	-8.5909	103a	-1.1773	1.13
93a	-7.8350	104a	-0.8995	1.08
93a	-7.8350	105a	-0.7349	1.34
94a	-7.6799	105a	-0.7349	2.86
94a	-7.6799	106a	-0.5800	17.44
96a	-7.1197	110a	0.0688	5.07

Warning: Σc²_i < 50 %

79 singlet∆E (eV): 6.53Osc. strength : 1.41E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.8380	101a	-1.4323	12.41
91a	-8.6450	101a	-1.4323	4.69
91a	-8.6450	104a	-0.8995	2.52
92a	-8.5909	101a	-1.4323	1.6
92a	-8.5909	102a	-1.2455	8.41
92a	-8.5909	103a	-1.1773	3.05
93a	-7.8350	104a	-0.8995	3.04
93a	-7.8350	106a	-0.5800	1.09
94a	-7.6799	106a	-0.5800	9.53
95a	-7.4401	108a	-0.2826	11.07

80 singlet∆E (eV): 6.53Osc. strength : 6.54E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.8350	105a	-0.7349	1.01
93a	-7.8350	106a	-0.5800	3.87
93a	-7.8350	107a	-0.5539	13.44
94a	-7.6799	106a	-0.5800	4.74
96a	-7.1197	109a	0.0127	6.25
96a	-7.1197	110a	0.0688	11.07
98a	-6.8796	111a	0.2482	7.71
99a	-6.8218	109a	0.0127	1.18
99a	-6.8218	111a	0.2482	6.65
99a	-6.8218	112a	0.3904	14.36

81 singlet∆E (eV): 6.54Osc. strength : 4.81E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.8380	101a	-1.4323	1.71
91a	-8.6450	101a	-1.4323	1.98
91a	-8.6450	104a	-0.8995	1.25
92a	-8.5909	102a	-1.2455	4.06
92a	-8.5909	103a	-1.1773	1.25
93a	-7.8350	106a	-0.5800	26.97
93a	-7.8350	107a	-0.5539	1.11
94a	-7.6799	105a	-0.7349	4.66
94a	-7.6799	106a	-0.5800	4.24
95a	-7.4401	105a	-0.7349	1.33

Warning: Σc²_i < 50 %

82 singlet∆E (eV): 6.55Osc. strength : 7.98E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.8350	105a	-0.7349	2.11
93a	-7.8350	106a	-0.5800	11.24
93a	-7.8350	107a	-0.5539	9.12
95a	-7.4401	110a	0.0688	2.32
96a	-7.1197	110a	0.0688	9.2
96a	-7.1197	111a	0.2482	1.3
97a	-6.9068	111a	0.2482	14.84
97a	-6.9068	112a	0.3904	2.09
97a	-6.9068	113a	0.4650	3.17
98a	-6.8796	109a	0.0127	1.67

83 singlet∆E (eV): 6.55Osc. strength : 5.42E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.8350	105a	-0.7349	1.28
93a	-7.8350	106a	-0.5800	5.8
93a	-7.8350	107a	-0.5539	6.64
94a	-7.6799	106a	-0.5800	2.22
94a	-7.6799	108a	-0.2826	3.93
95a	-7.4401	108a	-0.2826	30.5
96a	-7.1197	110a	0.0688	1.07
96a	-7.1197	111a	0.2482	2.47
97a	-6.9068	111a	0.2482	2.65
97a	-6.9068	113a	0.4650	1.71

84 singlet∆E (eV): 6.56Osc. strength : 1.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-8.6450	101a	-1.4323	2.69
91a	-8.6450	102a	-1.2455	1.28
91a	-8.6450	104a	-0.8995	1.51
92a	-8.5909	101a	-1.4323	3.65
92a	-8.5909	102a	-1.2455	8.98
92a	-8.5909	103a	-1.1773	1.78
92a	-8.5909	104a	-0.8995	3.14
93a	-7.8350	105a	-0.7349	1.88
93a	-7.8350	106a	-0.5800	6.29
93a	-7.8350	107a	-0.5539	14.99

Warning: Σc²_i < 50 %

85 singlet∆E (eV): 6.57Osc. strength : 1.20E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.8350	106a	-0.5800	2.93
93a	-7.8350	107a	-0.5539	1.33
95a	-7.4401	108a	-0.2826	2.28
95a	-7.4401	109a	0.0127	1.33
95a	-7.4401	110a	0.0688	1.55
96a	-7.1197	110a	0.0688	15.2
97a	-6.9068	109a	0.0127	3
97a	-6.9068	111a	0.2482	20.72
97a	-6.9068	113a	0.4650	7.35
97a	-6.9068	114a	0.5874	2.26

86 singlet∆E (eV): 6.58Osc. strength : 6.83E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.8380	101a	-1.4323	7.91
91a	-8.6450	102a	-1.2455	10.73
91a	-8.6450	103a	-1.1773	1.29
92a	-8.5909	101a	-1.4323	7.94
92a	-8.5909	102a	-1.2455	7.34
92a	-8.5909	104a	-0.8995	7.55
93a	-7.8350	107a	-0.5539	2.03
94a	-7.6799	106a	-0.5800	1.81
95a	-7.4401	108a	-0.2826	1.25
96a	-7.1197	111a	0.2482	1.87

Warning: Σc²_i < 50 %

87 singlet∆E (eV): 6.59Osc. strength : 4.07E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.8380	101a	-1.4323	1.91
91a	-8.6450	102a	-1.2455	4.09
92a	-8.5909	101a	-1.4323	1.48
92a	-8.5909	104a	-0.8995	1.65
93a	-7.8350	106a	-0.5800	7.11
95a	-7.4401	110a	0.0688	1.36
96a	-7.1197	109a	0.0127	2.34
96a	-7.1197	110a	0.0688	3.46
96a	-7.1197	111a	0.2482	6.04
96a	-7.1197	114a	0.5874	1.42

Warning: Σc²_i < 50 %

88 singlet∆E (eV): 6.61Osc. strength : 7.42E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.8380	101a	-1.4323	1.16
91a	-8.6450	101a	-1.4323	1.81
91a	-8.6450	102a	-1.2455	19.84
91a	-8.6450	103a	-1.1773	2.87
91a	-8.6450	104a	-0.8995	2.95
92a	-8.5909	101a	-1.4323	3.32
92a	-8.5909	104a	-0.8995	4.84
93a	-7.8350	107a	-0.5539	1.02
96a	-7.1197	109a	0.0127	2.13
96a	-7.1197	110a	0.0688	5.32

Warning: Σc²_i < 50 %

89 singlet∆E (eV): 6.64Osc. strength : 2.32E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.8380	101a	-1.4323	19.02
91a	-8.6450	101a	-1.4323	6.87
91a	-8.6450	102a	-1.2455	15.43
91a	-8.6450	103a	-1.1773	2.7
91a	-8.6450	104a	-0.8995	6.91
92a	-8.5909	102a	-1.2455	5.78
92a	-8.5909	103a	-1.1773	2.18
92a	-8.5909	104a	-0.8995	2.13
93a	-7.8350	104a	-0.8995	2.11
96a	-7.1197	111a	0.2482	3.42

90 singlet∆E (eV): 6.66Osc. strength : 1.11E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.8380	102a	-1.2455	1.04
95a	-7.4401	109a	0.0127	3.67
96a	-7.1197	111a	0.2482	7.17
97a	-6.9068	112a	0.3904	1.67
98a	-6.8796	109a	0.0127	5.68
98a	-6.8796	111a	0.2482	1.24
98a	-6.8796	112a	0.3904	19.57
98a	-6.8796	113a	0.4650	24.78
98a	-6.8796	116a	0.8925	2.16
98a	-6.8796	117a	0.9598	1.44

91 singlet∆E (eV): 6.68Osc. strength : 5.84E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.8380	101a	-1.4323	4.13
93a	-7.8350	106a	-0.5800	1.31
95a	-7.4401	108a	-0.2826	1.01
95a	-7.4401	109a	0.0127	5.11
96a	-7.1197	111a	0.2482	8.72
96a	-7.1197	112a	0.3904	1.1
96a	-7.1197	118a	1.0194	1.27
97a	-6.9068	112a	0.3904	2.66
97a	-6.9068	113a	0.4650	5.57
97a	-6.9068	116a	0.8925	1.59

Warning: Σc²_i < 50 %

92 singlet∆E (eV): 6.69Osc. strength : 8.31E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.4401	109a	0.0127	1.78
95a	-7.4401	110a	0.0688	5.93
96a	-7.1197	109a	0.0127	4.77
96a	-7.1197	110a	0.0688	2.15
96a	-7.1197	112a	0.3904	7.74
97a	-6.9068	110a	0.0688	1.16
97a	-6.9068	112a	0.3904	2.71
97a	-6.9068	113a	0.4650	4.35
99a	-6.8218	112a	0.3904	9.6
99a	-6.8218	113a	0.4650	2.65

Warning: Σc²_i < 50 %

93 singlet∆E (eV): 6.70Osc. strength : 1.33E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.4401	109a	0.0127	1.59
97a	-6.9068	113a	0.4650	2.3
97a	-6.9068	116a	0.8925	5
97a	-6.9068	118a	1.0194	2.97
98a	-6.8796	109a	0.0127	3.51
98a	-6.8796	110a	0.0688	1.26
98a	-6.8796	112a	0.3904	3.52
98a	-6.8796	113a	0.4650	4.18
98a	-6.8796	114a	0.5874	18.9
98a	-6.8796	115a	0.7122	3.12

Warning: Σc²_i < 50 %

94 singlet∆E (eV): 6.70Osc. strength : 7.03E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.8380	101a	-1.4323	7.66
90a	-8.8380	102a	-1.2455	1.21
93a	-7.8350	104a	-0.8995	1.02
96a	-7.1197	111a	0.2482	1.99
97a	-6.9068	109a	0.0127	1.38
97a	-6.9068	112a	0.3904	7.35
97a	-6.9068	113a	0.4650	4.75
97a	-6.9068	114a	0.5874	6.17
97a	-6.9068	116a	0.8925	8.83
97a	-6.9068	117a	0.9598	3.53

Warning: Σc²_i < 50 %

95 singlet∆E (eV): 6.73Osc. strength : 2.82E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.8380	101a	-1.4323	1.97
96a	-7.1197	112a	0.3904	2.56
97a	-6.9068	110a	0.0688	12.21
97a	-6.9068	112a	0.3904	15.26
97a	-6.9068	114a	0.5874	7.14
97a	-6.9068	116a	0.8925	3.21
97a	-6.9068	117a	0.9598	1.9
97a	-6.9068	118a	1.0194	2.07
97a	-6.9068	119a	1.0698	8.92
97a	-6.9068	120a	1.0864	1.58

96 singlet∆E (eV): 6.73Osc. strength : 1.18E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.8350	108a	-0.2826	3.07
95a	-7.4401	109a	0.0127	1.79
95a	-7.4401	110a	0.0688	3.17
96a	-7.1197	110a	0.0688	1.8
96a	-7.1197	111a	0.2482	19.61
96a	-7.1197	113a	0.4650	1.21
96a	-7.1197	114a	0.5874	2.58
98a	-6.8796	112a	0.3904	1.17
98a	-6.8796	118a	1.0194	1.03
98a	-6.8796	119a	1.0698	2.84

Warning: Σc²_i < 50 %

97 singlet∆E (eV): 6.74Osc. strength : 1.93E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.4401	110a	0.0688	2.95
96a	-7.1197	112a	0.3904	13.42
97a	-6.9068	109a	0.0127	1.58
97a	-6.9068	110a	0.0688	5.51
97a	-6.9068	112a	0.3904	14.78
97a	-6.9068	113a	0.4650	4.94
97a	-6.9068	114a	0.5874	2.91
99a	-6.8218	110a	0.0688	1.6
99a	-6.8218	114a	0.5874	3.57
99a	-6.8218	119a	1.0698	1.46

98 singlet∆E (eV): 6.75Osc. strength : 1.02E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.8380	102a	-1.2455	1.85
91a	-8.6450	103a	-1.1773	18.63
91a	-8.6450	104a	-0.8995	6.82
92a	-8.5909	101a	-1.4323	6.59
92a	-8.5909	103a	-1.1773	29.58
92a	-8.5909	104a	-0.8995	28.29

99 singlet∆E (eV): 6.77Osc. strength : 1.89E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.8350	106a	-0.5800	1.09
93a	-7.8350	108a	-0.2826	65.57
93a	-7.8350	109a	0.0127	1.31
94a	-7.6799	108a	-0.2826	1.16
94a	-7.6799	110a	0.0688	1.08
95a	-7.4401	109a	0.0127	4.93
95a	-7.4401	110a	0.0688	5.95
99a	-6.8218	108a	-0.2826	1.21
100a	-6.4562	117a	0.9598	1.69
100a	-6.4562	120a	1.0864	1.4

100 singlet∆E (eV): 6.79Osc. strength : 2.00E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.8350	108a	-0.2826	2.03
95a	-7.4401	109a	0.0127	2.89
97a	-6.9068	118a	1.0194	1.04
98a	-6.8796	110a	0.0688	1.6
98a	-6.8796	111a	0.2482	3.31
98a	-6.8796	112a	0.3904	24.26
98a	-6.8796	113a	0.4650	2.65
98a	-6.8796	114a	0.5874	5.78
98a	-6.8796	117a	0.9598	2.88
98a	-6.8796	118a	1.0194	10.6

101 singlet∆E (eV): 6.79Osc. strength : 6.65E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.8350	108a	-0.2826	17.02
93a	-7.8350	109a	0.0127	3.67
94a	-7.6799	105a	-0.7349	1.31
94a	-7.6799	109a	0.0127	2.38
94a	-7.6799	110a	0.0688	3.92
94a	-7.6799	111a	0.2482	2.03
95a	-7.4401	109a	0.0127	11.42
95a	-7.4401	110a	0.0688	19.95
96a	-7.1197	111a	0.2482	2.15
98a	-6.8796	112a	0.3904	2.41

102 singlet∆E (eV): 6.80Osc. strength : 1.18E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.8380	102a	-1.2455	35.58
90a	-8.8380	103a	-1.1773	7.38
91a	-8.6450	101a	-1.4323	1.01
91a	-8.6450	103a	-1.1773	2
91a	-8.6450	104a	-0.8995	6.16
92a	-8.5909	103a	-1.1773	4.26
95a	-7.4401	111a	0.2482	1.64
96a	-7.1197	111a	0.2482	7.53
96a	-7.1197	113a	0.4650	2.45
97a	-6.9068	111a	0.2482	1.07

103 singlet∆E (eV): 6.80Osc. strength : 3.33E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.8380	102a	-1.2455	5.82
90a	-8.8380	103a	-1.1773	1.15
91a	-8.6450	103a	-1.1773	1.02
91a	-8.6450	104a	-0.8995	2.12
93a	-7.8350	110a	0.0688	1.22
94a	-7.6799	108a	-0.2826	1.34
95a	-7.4401	109a	0.0127	11.8
95a	-7.4401	110a	0.0688	7.67
96a	-7.1197	111a	0.2482	5.29
96a	-7.1197	112a	0.3904	1.63

Warning: Σc²_i < 50 %

104 singlet∆E (eV): 6.80Osc. strength : 1.75E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.8380	102a	-1.2455	5.47
90a	-8.8380	103a	-1.1773	1.69
91a	-8.6450	104a	-0.8995	2.86
92a	-8.5909	103a	-1.1773	1.65
93a	-7.8350	108a	-0.2826	1.28
93a	-7.8350	110a	0.0688	1.28
95a	-7.4401	109a	0.0127	12.58
95a	-7.4401	110a	0.0688	8.71
95a	-7.4401	111a	0.2482	1.06
96a	-7.1197	111a	0.2482	1.82

Warning: Σc²_i < 50 %

105 singlet∆E (eV): 6.82Osc. strength : 6.89E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-8.6450	103a	-1.1773	4.57
91a	-8.6450	104a	-0.8995	6.64
92a	-8.5909	103a	-1.1773	1.09
92a	-8.5909	104a	-0.8995	1.34
95a	-7.4401	110a	0.0688	1.46
96a	-7.1197	113a	0.4650	2.64
97a	-6.9068	110a	0.0688	2.01
97a	-6.9068	111a	0.2482	4.92
97a	-6.9068	113a	0.4650	16.66
97a	-6.9068	114a	0.5874	15.12

106 singlet∆E (eV): 6.83Osc. strength : 3.69E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.8380	102a	-1.2455	6.98
90a	-8.8380	103a	-1.1773	2.11
91a	-8.6450	101a	-1.4323	2.3
91a	-8.6450	103a	-1.1773	15.97
91a	-8.6450	104a	-0.8995	25.83
92a	-8.5909	103a	-1.1773	4.64
92a	-8.5909	104a	-0.8995	4.92
95a	-7.4401	111a	0.2482	2.08
96a	-7.1197	112a	0.3904	1.91
96a	-7.1197	113a	0.4650	1.08

107 singlet∆E (eV): 6.85Osc. strength : 2.80E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.8380	102a	-1.2455	6.19
90a	-8.8380	103a	-1.1773	4.74
91a	-8.6450	103a	-1.1773	1.79
91a	-8.6450	104a	-0.8995	2.32
93a	-7.8350	109a	0.0127	4.63
93a	-7.8350	110a	0.0688	1.06
94a	-7.6799	105a	-0.7349	1.26
94a	-7.6799	108a	-0.2826	1.12
94a	-7.6799	109a	0.0127	9.4
94a	-7.6799	110a	0.0688	14.22

Warning: Σc²_i < 50 %

108 singlet∆E (eV): 6.86Osc. strength : 1.77E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.8350	109a	0.0127	1.68
94a	-7.6799	108a	-0.2826	2.8
94a	-7.6799	109a	0.0127	2.72
94a	-7.6799	110a	0.0688	8.24
95a	-7.4401	109a	0.0127	3.39
95a	-7.4401	111a	0.2482	3.91
96a	-7.1197	112a	0.3904	18.14
96a	-7.1197	113a	0.4650	3.17
97a	-6.9068	111a	0.2482	2.89
97a	-6.9068	112a	0.3904	2.75

Warning: Σc²_i < 50 %

109 singlet∆E (eV): 6.87Osc. strength : 1.04E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-7.6799	108a	-0.2826	1.21
94a	-7.6799	109a	0.0127	2.14
94a	-7.6799	110a	0.0688	6.44
95a	-7.4401	109a	0.0127	1.01
95a	-7.4401	111a	0.2482	1.24
96a	-7.1197	112a	0.3904	7.7
96a	-7.1197	113a	0.4650	1.53
97a	-6.9068	109a	0.0127	1.36
97a	-6.9068	111a	0.2482	6.36
97a	-6.9068	112a	0.3904	7.57

Warning: Σc²_i < 50 %

110 singlet∆E (eV): 6.88Osc. strength : 7.64E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.8380	102a	-1.2455	3.02
96a	-7.1197	112a	0.3904	3.51
97a	-6.9068	114a	0.5874	6.23
97a	-6.9068	115a	0.7122	1.46
98a	-6.8796	110a	0.0688	2.24
98a	-6.8796	112a	0.3904	8.48
98a	-6.8796	113a	0.4650	17.29
98a	-6.8796	114a	0.5874	26.93
98a	-6.8796	115a	0.7122	1.07
98a	-6.8796	116a	0.8925	2.57

111 singlet∆E (eV): 6.89Osc. strength : 1.41E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.8350	109a	0.0127	1.01
95a	-7.4401	109a	0.0127	2.9
95a	-7.4401	111a	0.2482	1.46
96a	-7.1197	109a	0.0127	1.37
96a	-7.1197	111a	0.2482	4.44
96a	-7.1197	112a	0.3904	4.11
96a	-7.1197	113a	0.4650	8.27
96a	-7.1197	114a	0.5874	1.8
96a	-7.1197	115a	0.7122	1.8
97a	-6.9068	113a	0.4650	1.28

Warning: Σc²_i < 50 %

112 singlet∆E (eV): 6.92Osc. strength : 2.06E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-7.6799	108a	-0.2826	2.19
94a	-7.6799	109a	0.0127	2.45
96a	-7.1197	110a	0.0688	1.02
96a	-7.1197	111a	0.2482	5.8
96a	-7.1197	113a	0.4650	9.23
96a	-7.1197	114a	0.5874	10.71
96a	-7.1197	115a	0.7122	4.6
96a	-7.1197	117a	0.9598	1.05
97a	-6.9068	114a	0.5874	1.86
99a	-6.8218	115a	0.7122	8.97

Warning: Σc²_i < 50 %

113 singlet∆E (eV): 6.93Osc. strength : 2.38E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-9.0590	101a	-1.4323	1.27
94a	-7.6799	109a	0.0127	1.22
94a	-7.6799	110a	0.0688	3.01
95a	-7.4401	110a	0.0688	1.68
95a	-7.4401	114a	0.5874	1.1
96a	-7.1197	113a	0.4650	34.78
96a	-7.1197	115a	0.7122	1.4
97a	-6.9068	114a	0.5874	2.96
97a	-6.9068	115a	0.7122	2.83
99a	-6.8218	114a	0.5874	6.4

114 singlet∆E (eV): 6.98Osc. strength : 7.55E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-9.0590	101a	-1.4323	15.92
89a	-9.0590	102a	-1.2455	1.27
91a	-8.6450	107a	-0.5539	1.72
94a	-7.6799	108a	-0.2826	8.85
94a	-7.6799	109a	0.0127	32.58
94a	-7.6799	110a	0.0688	1.09
94a	-7.6799	112a	0.3904	1.36
94a	-7.6799	113a	0.4650	1.28
95a	-7.4401	111a	0.2482	5.43
95a	-7.4401	112a	0.3904	1.22

115 singlet∆E (eV): 6.99Osc. strength : 1.62E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-9.0590	101a	-1.4323	38.1
89a	-9.0590	102a	-1.2455	5.5
90a	-8.8380	101a	-1.4323	1.06
90a	-8.8380	102a	-1.2455	3.07
90a	-8.8380	103a	-1.1773	6.98
94a	-7.6799	108a	-0.2826	5.55
94a	-7.6799	109a	0.0127	11.92
94a	-7.6799	110a	0.0688	2.45
95a	-7.4401	113a	0.4650	1.03
100a	-6.4562	121a	1.4118	1.43

116 singlet∆E (eV): 7.01Osc. strength : 7.78E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-9.0590	105a	-0.7349	1.69
90a	-8.8380	102a	-1.2455	2.36
90a	-8.8380	103a	-1.1773	17.11
90a	-8.8380	106a	-0.5800	1.36
92a	-8.5909	105a	-0.7349	6.57
93a	-7.8350	109a	0.0127	3.19
93a	-7.8350	112a	0.3904	1.58
94a	-7.6799	108a	-0.2826	1.98
94a	-7.6799	110a	0.0688	7.34
94a	-7.6799	111a	0.2482	1.52

Warning: Σc²_i < 50 %

117 singlet∆E (eV): 7.04Osc. strength : 7.31E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-9.0590	101a	-1.4323	2.7
89a	-9.0590	102a	-1.2455	43.14
89a	-9.0590	103a	-1.1773	3.86
90a	-8.8380	101a	-1.4323	1.29
90a	-8.8380	103a	-1.1773	1.5
92a	-8.5909	105a	-0.7349	3.18
93a	-7.8350	109a	0.0127	1.13
93a	-7.8350	110a	0.0688	6.33
94a	-7.6799	108a	-0.2826	1.55
95a	-7.4401	111a	0.2482	1.73

118 singlet∆E (eV): 7.05Osc. strength : 5.41E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-9.0590	101a	-1.4323	2.6
89a	-9.0590	102a	-1.2455	21.47
89a	-9.0590	103a	-1.1773	2.64
90a	-8.8380	102a	-1.2455	3.06
90a	-8.8380	103a	-1.1773	20.83
90a	-8.8380	104a	-0.8995	1.15
93a	-7.8350	109a	0.0127	5.96
93a	-7.8350	110a	0.0688	5.07
95a	-7.4401	110a	0.0688	1.37
95a	-7.4401	112a	0.3904	11.75

119 singlet∆E (eV): 7.06Osc. strength : 5.52E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-9.0590	101a	-1.4323	2.13
89a	-9.0590	103a	-1.1773	3.55
92a	-8.5909	105a	-0.7349	22.58
93a	-7.8350	109a	0.0127	2.01
93a	-7.8350	110a	0.0688	3.98
94a	-7.6799	107a	-0.5539	1.55
94a	-7.6799	110a	0.0688	1.25
95a	-7.4401	112a	0.3904	1.88
95a	-7.4401	113a	0.4650	2.76
96a	-7.1197	114a	0.5874	16.86

120 singlet∆E (eV): 7.07Osc. strength : 1.13E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-9.0590	102a	-1.2455	1.56
91a	-8.6450	105a	-0.7349	2.32
91a	-8.6450	107a	-0.5539	3.12
92a	-8.5909	105a	-0.7349	6.9
93a	-7.8350	109a	0.0127	2.37
93a	-7.8350	110a	0.0688	1.19
94a	-7.6799	107a	-0.5539	2.21
94a	-7.6799	108a	-0.2826	2.13
95a	-7.4401	109a	0.0127	1.62
95a	-7.4401	110a	0.0688	1.82

Warning: Σc²_i < 50 %

121 singlet∆E (eV): 7.08Osc. strength : 6.53E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-9.0590	102a	-1.2455	4.22
90a	-8.8380	103a	-1.1773	4.42
92a	-8.5909	105a	-0.7349	21.35
93a	-7.8350	109a	0.0127	3.58
93a	-7.8350	110a	0.0688	1.28
95a	-7.4401	111a	0.2482	3.3
95a	-7.4401	113a	0.4650	6.52
96a	-7.1197	111a	0.2482	1.11
97a	-6.9068	114a	0.5874	3.84
97a	-6.9068	115a	0.7122	4.98

122 singlet∆E (eV): 7.09Osc. strength : 1.87E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-9.0590	103a	-1.1773	1.37
91a	-8.6450	105a	-0.7349	4.02
91a	-8.6450	106a	-0.5800	1.16
91a	-8.6450	107a	-0.5539	3.7
92a	-8.5909	107a	-0.5539	1.17
94a	-7.6799	108a	-0.2826	1.78
94a	-7.6799	110a	0.0688	2.51
94a	-7.6799	111a	0.2482	1.3
94a	-7.6799	112a	0.3904	2.61
95a	-7.4401	111a	0.2482	1.94

Warning: Σc²_i < 50 %

123 singlet∆E (eV): 7.09Osc. strength : 4.92E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.8380	103a	-1.1773	2.11
92a	-8.5909	105a	-0.7349	20.43
95a	-7.4401	112a	0.3904	2.61
96a	-7.1197	114a	0.5874	4.65
97a	-6.9068	114a	0.5874	3.15
97a	-6.9068	115a	0.7122	3.08
97a	-6.9068	120a	1.0864	1.41
98a	-6.8796	111a	0.2482	1.84
98a	-6.8796	114a	0.5874	1.82
98a	-6.8796	115a	0.7122	24.67

124 singlet∆E (eV): 7.10Osc. strength : 6.75E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-9.0590	103a	-1.1773	3.38
90a	-8.8380	104a	-0.8995	2.27
90a	-8.8380	105a	-0.7349	2.31
91a	-8.6450	105a	-0.7349	6.12
91a	-8.6450	106a	-0.5800	2.09
91a	-8.6450	107a	-0.5539	11.2
92a	-8.5909	106a	-0.5800	1.04
92a	-8.5909	107a	-0.5539	2.65
93a	-7.8350	110a	0.0688	2.52
94a	-7.6799	108a	-0.2826	2.88

Warning: Σc²_i < 50 %

125 singlet∆E (eV): 7.10Osc. strength : 2.61E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.8350	109a	0.0127	1.1
93a	-7.8350	110a	0.0688	2.03
95a	-7.4401	111a	0.2482	2.84
95a	-7.4401	113a	0.4650	1.57
96a	-7.1197	114a	0.5874	4.16
97a	-6.9068	113a	0.4650	1.64
97a	-6.9068	114a	0.5874	10.26
97a	-6.9068	115a	0.7122	34.9
97a	-6.9068	120a	1.0864	1.16
98a	-6.8796	111a	0.2482	1.68

126 singlet∆E (eV): 7.12Osc. strength : 5.17E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-9.0590	102a	-1.2455	1.37
89a	-9.0590	103a	-1.1773	1.38
90a	-8.8380	104a	-0.8995	2.29
92a	-8.5909	105a	-0.7349	3.53
94a	-7.6799	110a	0.0688	2.82
95a	-7.4401	111a	0.2482	6.91
95a	-7.4401	112a	0.3904	1.23
95a	-7.4401	113a	0.4650	1.95
96a	-7.1197	114a	0.5874	6.29
96a	-7.1197	115a	0.7122	6.52

Warning: Σc²_i < 50 %

127 singlet∆E (eV): 7.14Osc. strength : 1.87E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-9.0590	102a	-1.2455	1.02
89a	-9.0590	103a	-1.1773	18.05
90a	-8.8380	101a	-1.4323	1.8
90a	-8.8380	102a	-1.2455	1.81
90a	-8.8380	103a	-1.1773	1.38
90a	-8.8380	106a	-0.5800	1.02
91a	-8.6450	105a	-0.7349	33.6
91a	-8.6450	108a	-0.2826	2.75
94a	-7.6799	107a	-0.5539	2.06
95a	-7.4401	111a	0.2482	4.5

128 singlet∆E (eV): 7.14Osc. strength : 1.33E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-9.0590	101a	-1.4323	4.59
89a	-9.0590	103a	-1.1773	16.56
90a	-8.8380	101a	-1.4323	1.28
90a	-8.8380	102a	-1.2455	1.33
90a	-8.8380	103a	-1.1773	1.66
90a	-8.8380	105a	-0.7349	2.48
91a	-8.6450	105a	-0.7349	2.05
92a	-8.5909	105a	-0.7349	1.16
93a	-7.8350	109a	0.0127	1.68
94a	-7.6799	109a	0.0127	1.93

Warning: Σc²_i < 50 %

129 singlet∆E (eV): 7.15Osc. strength : 2.18E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-9.0590	106a	-0.5800	1.85
90a	-8.8380	105a	-0.7349	5.18
91a	-8.6450	105a	-0.7349	8.05
92a	-8.5909	105a	-0.7349	1.64
92a	-8.5909	106a	-0.5800	1.44
93a	-7.8350	109a	0.0127	6.84
93a	-7.8350	110a	0.0688	4.07
94a	-7.6799	109a	0.0127	1.03
94a	-7.6799	110a	0.0688	1.45
94a	-7.6799	112a	0.3904	2.03

Warning: Σc²_i < 50 %

130 singlet∆E (eV): 7.16Osc. strength : 8.58E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-9.0590	103a	-1.1773	6.48
89a	-9.0590	106a	-0.5800	2.39
90a	-8.8380	104a	-0.8995	2.43
90a	-8.8380	105a	-0.7349	11.33
91a	-8.6450	105a	-0.7349	12.51
91a	-8.6450	107a	-0.5539	9.71
92a	-8.5909	107a	-0.5539	3.44
93a	-7.8350	109a	0.0127	2.42
93a	-7.8350	110a	0.0688	7.44
94a	-7.6799	112a	0.3904	2.15

131 singlet∆E (eV): 7.19Osc. strength : 6.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-9.0590	106a	-0.5800	1.12
90a	-8.8380	104a	-0.8995	51.73
90a	-8.8380	105a	-0.7349	6.8
91a	-8.6450	105a	-0.7349	1.01
92a	-8.5909	107a	-0.5539	4.55
93a	-7.8350	110a	0.0688	2.93
93a	-7.8350	111a	0.2482	2.11
94a	-7.6799	108a	-0.2826	1.53
94a	-7.6799	111a	0.2482	1.14
94a	-7.6799	112a	0.3904	1.99

132 singlet∆E (eV): 7.20Osc. strength : 3.04E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-9.0590	103a	-1.1773	2.99
91a	-8.6450	107a	-0.5539	2.27
92a	-8.5909	107a	-0.5539	1.49
94a	-7.6799	107a	-0.5539	2.82
95a	-7.4401	111a	0.2482	1.55
96a	-7.1197	115a	0.7122	40.3
97a	-6.9068	115a	0.7122	1.06
98a	-6.8796	115a	0.7122	1.25
99a	-6.8218	114a	0.5874	1.41
99a	-6.8218	115a	0.7122	6.05

133 singlet∆E (eV): 7.21Osc. strength : 2.17E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-9.0590	105a	-0.7349	1.48
90a	-8.8380	104a	-0.8995	3.7
90a	-8.8380	105a	-0.7349	4.68
90a	-8.8380	106a	-0.5800	3.1
91a	-8.6450	105a	-0.7349	1.63
91a	-8.6450	107a	-0.5539	5.77
92a	-8.5909	106a	-0.5800	2.2
92a	-8.5909	107a	-0.5539	5.86
93a	-7.8350	109a	0.0127	5.78
94a	-7.6799	108a	-0.2826	1.8

Warning: Σc²_i < 50 %

134 singlet∆E (eV): 7.22Osc. strength : 1.91E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-9.0590	102a	-1.2455	2.93
89a	-9.0590	103a	-1.1773	7.58
89a	-9.0590	106a	-0.5800	1.61
90a	-8.8380	101a	-1.4323	1.02
90a	-8.8380	104a	-0.8995	13.73
90a	-8.8380	105a	-0.7349	8.23
91a	-8.6450	105a	-0.7349	3.22
91a	-8.6450	107a	-0.5539	5.03
92a	-8.5909	107a	-0.5539	7.74
93a	-7.8350	109a	0.0127	1.47

135 singlet∆E (eV): 7.22Osc. strength : 1.90E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-9.0590	102a	-1.2455	3.61
89a	-9.0590	103a	-1.1773	12.05
89a	-9.0590	105a	-0.7349	2.09
89a	-9.0590	106a	-0.5800	1.99
90a	-8.8380	104a	-0.8995	2.72
90a	-8.8380	105a	-0.7349	16.11
91a	-8.6450	105a	-0.7349	7.79
91a	-8.6450	107a	-0.5539	5.59
92a	-8.5909	106a	-0.5800	2.39
92a	-8.5909	107a	-0.5539	3.71

136 singlet∆E (eV): 7.25Osc. strength : 2.53E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.8380	104a	-0.8995	1.21
95a	-7.4401	113a	0.4650	1.2
97a	-6.9068	113a	0.4650	1.09
97a	-6.9068	114a	0.5874	2.5
97a	-6.9068	115a	0.7122	1.06
97a	-6.9068	116a	0.8925	2.86
98a	-6.8796	113a	0.4650	2.69
98a	-6.8796	114a	0.5874	6.22
98a	-6.8796	115a	0.7122	1.05
98a	-6.8796	116a	0.8925	35.55

137 singlet∆E (eV): 7.25Osc. strength : 9.60E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-8.5909	107a	-0.5539	2.56
94a	-7.6799	110a	0.0688	1.03
95a	-7.4401	112a	0.3904	3.98
95a	-7.4401	113a	0.4650	1.19
95a	-7.4401	114a	0.5874	1.38
96a	-7.1197	112a	0.3904	1.03
96a	-7.1197	114a	0.5874	1.55
96a	-7.1197	115a	0.7122	8.46
96a	-7.1197	120a	1.0864	1.64
97a	-6.9068	116a	0.8925	1.09

Warning: Σc²_i < 50 %

138 singlet∆E (eV): 7.26Osc. strength : 1.30E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-9.0590	105a	-0.7349	4.47
90a	-8.8380	104a	-0.8995	1.03
90a	-8.8380	105a	-0.7349	1.95
90a	-8.8380	106a	-0.5800	4.83
91a	-8.6450	106a	-0.5800	2.75
92a	-8.5909	106a	-0.5800	1.29
93a	-7.8350	109a	0.0127	7.88
96a	-7.1197	117a	0.9598	1.39
97a	-6.9068	112a	0.3904	1.08
97a	-6.9068	114a	0.5874	1.81

Warning: Σc²_i < 50 %

139 singlet∆E (eV): 7.27Osc. strength : 1.04E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-9.0590	105a	-0.7349	5.55
90a	-8.8380	106a	-0.5800	7.27
90a	-8.8380	107a	-0.5539	1.68
91a	-8.6450	106a	-0.5800	3.97
91a	-8.6450	108a	-0.2826	3.99
92a	-8.5909	106a	-0.5800	3.4
92a	-8.5909	107a	-0.5539	2.92
92a	-8.5909	108a	-0.2826	1.35
93a	-7.8350	109a	0.0127	6.02
93a	-7.8350	110a	0.0688	3.86

Warning: Σc²_i < 50 %

140 singlet∆E (eV): 7.28Osc. strength : 3.52E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-9.0590	105a	-0.7349	3.51
90a	-8.8380	106a	-0.5800	1.7
91a	-8.6450	106a	-0.5800	2.54
91a	-8.6450	107a	-0.5539	1.69
91a	-8.6450	108a	-0.2826	2.06
92a	-8.5909	106a	-0.5800	9.81
92a	-8.5909	107a	-0.5539	5.05
93a	-7.8350	109a	0.0127	3.08
93a	-7.8350	110a	0.0688	1.06
94a	-7.6799	107a	-0.5539	2.18

Warning: Σc²_i < 50 %

141 singlet∆E (eV): 7.29Osc. strength : 8.09E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-9.0590	103a	-1.1773	3.5
89a	-9.0590	104a	-0.8995	4.17
89a	-9.0590	105a	-0.7349	12.14
90a	-8.8380	106a	-0.5800	16.68
91a	-8.6450	108a	-0.2826	2.77
92a	-8.5909	106a	-0.5800	3.78
94a	-7.6799	107a	-0.5539	5.63
94a	-7.6799	111a	0.2482	2.77
96a	-7.1197	108a	-0.2826	2.13
96a	-7.1197	115a	0.7122	3.84

142 singlet∆E (eV): 7.30Osc. strength : 7.62E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-9.0590	105a	-0.7349	2.02
90a	-8.8380	105a	-0.7349	1.06
90a	-8.8380	106a	-0.5800	1.56
93a	-7.8350	109a	0.0127	6.99
93a	-7.8350	111a	0.2482	1.71
94a	-7.6799	109a	0.0127	1.03
94a	-7.6799	111a	0.2482	4.19
95a	-7.4401	113a	0.4650	5.15
95a	-7.4401	114a	0.5874	3.92
96a	-7.1197	117a	0.9598	1.01

Warning: Σc²_i < 50 %

143 singlet∆E (eV): 7.30Osc. strength : 1.31E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-9.0590	104a	-0.8995	1.93
92a	-8.5909	107a	-0.5539	2.63
93a	-7.8350	109a	0.0127	3.39
93a	-7.8350	110a	0.0688	6.24
93a	-7.8350	111a	0.2482	3.46
94a	-7.6799	109a	0.0127	1.62
95a	-7.4401	112a	0.3904	6.35
95a	-7.4401	113a	0.4650	1.36
95a	-7.4401	114a	0.5874	3.57
96a	-7.1197	114a	0.5874	1.44

Warning: Σc²_i < 50 %

144 singlet∆E (eV): 7.31Osc. strength : 3.90E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.8380	105a	-0.7349	1.11
91a	-8.6450	107a	-0.5539	4.14
91a	-8.6450	108a	-0.2826	1.94
92a	-8.5909	106a	-0.5800	1.14
92a	-8.5909	107a	-0.5539	10.74
92a	-8.5909	108a	-0.2826	1.01
93a	-7.8350	111a	0.2482	5.95
94a	-7.6799	109a	0.0127	2.47
94a	-7.6799	111a	0.2482	2.52
95a	-7.4401	112a	0.3904	3.2

Warning: Σc²_i < 50 %

145 singlet∆E (eV): 7.33Osc. strength : 1.77E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-8.6450	106a	-0.5800	3.53
91a	-8.6450	107a	-0.5539	11.68
91a	-8.6450	108a	-0.2826	1.62
92a	-8.5909	107a	-0.5539	21.23
93a	-7.8350	111a	0.2482	3.53
94a	-7.6799	111a	0.2482	1.82
94a	-7.6799	112a	0.3904	7.85
95a	-7.4401	112a	0.3904	1.96
95a	-7.4401	114a	0.5874	9.36
97a	-6.9068	116a	0.8925	2.09

146 singlet∆E (eV): 7.34Osc. strength : 3.72E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-9.0590	103a	-1.1773	1.02
89a	-9.0590	104a	-0.8995	7.36
91a	-8.6450	106a	-0.5800	1.59
91a	-8.6450	107a	-0.5539	3.03
92a	-8.5909	106a	-0.5800	10.91
92a	-8.5909	107a	-0.5539	1.07
93a	-7.8350	109a	0.0127	1.55
93a	-7.8350	110a	0.0688	3.9
93a	-7.8350	111a	0.2482	4.71
94a	-7.6799	112a	0.3904	2.87

Warning: Σc²_i < 50 %

147 singlet∆E (eV): 7.34Osc. strength : 4.07E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-9.0590	104a	-0.8995	8.55
90a	-8.8380	104a	-0.8995	2.12
90a	-8.8380	105a	-0.7349	2.8
90a	-8.8380	107a	-0.5539	1.21
91a	-8.6450	105a	-0.7349	1.4
92a	-8.5909	106a	-0.5800	35.24
92a	-8.5909	107a	-0.5539	4.62
94a	-7.6799	107a	-0.5539	2.49
96a	-7.1197	108a	-0.2826	1.07
96a	-7.1197	117a	0.9598	2.3

148 singlet∆E (eV): 7.35Osc. strength : 5.25E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-9.0590	104a	-0.8995	6.06
92a	-8.5909	106a	-0.5800	7.26
97a	-6.9068	116a	0.8925	1.88
98a	-6.8796	112a	0.3904	1.68
98a	-6.8796	114a	0.5874	1.61
98a	-6.8796	116a	0.8925	18.49
98a	-6.8796	117a	0.9598	37.49
98a	-6.8796	119a	1.0698	2.25
98a	-6.8796	120a	1.0864	4.13
98a	-6.8796	121a	1.4118	1.36

149 singlet∆E (eV): 7.36Osc. strength : 4.15E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-9.0590	104a	-0.8995	21.72
91a	-8.6450	107a	-0.5539	1.27
92a	-8.5909	107a	-0.5539	3.44
95a	-7.4401	114a	0.5874	1.81
96a	-7.1197	116a	0.8925	1.31
96a	-7.1197	117a	0.9598	1.79
96a	-7.1197	120a	1.0864	1.85
98a	-6.8796	117a	0.9598	3.2
99a	-6.8218	119a	1.0698	12.08
99a	-6.8218	120a	1.0864	2.81

150 singlet∆E (eV): 7.36Osc. strength : 2.02E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-9.0590	104a	-0.8995	6.96
89a	-9.0590	105a	-0.7349	2.25
90a	-8.8380	106a	-0.5800	2.84
91a	-8.6450	106a	-0.5800	7.01
91a	-8.6450	108a	-0.2826	1.35
92a	-8.5909	106a	-0.5800	1.4
93a	-7.8350	111a	0.2482	4.11
93a	-7.8350	113a	0.4650	1.71
95a	-7.4401	112a	0.3904	3.06
95a	-7.4401	113a	0.4650	4.8

Warning: Σc²_i < 50 %

151 singlet∆E (eV): 7.37Osc. strength : 2.55E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-9.0590	104a	-0.8995	23.59
90a	-8.8380	105a	-0.7349	1.51
90a	-8.8380	106a	-0.5800	1.12
92a	-8.5909	106a	-0.5800	9.15
92a	-8.5909	107a	-0.5539	3.87
92a	-8.5909	108a	-0.2826	2.86
93a	-7.8350	109a	0.0127	1.51
93a	-7.8350	110a	0.0688	1.78
93a	-7.8350	111a	0.2482	3.42
93a	-7.8350	113a	0.4650	1.41

152 singlet∆E (eV): 7.38Osc. strength : 1.18E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-8.6450	106a	-0.5800	16.25
91a	-8.6450	107a	-0.5539	1.43
93a	-7.8350	111a	0.2482	1.35
95a	-7.4401	114a	0.5874	3.43
96a	-7.1197	117a	0.9598	1.32
97a	-6.9068	117a	0.9598	39.97
97a	-6.9068	119a	1.0698	10.56
97a	-6.9068	121a	1.4118	2.76
99a	-6.8218	117a	0.9598	1.34

153 singlet∆E (eV): 7.39Osc. strength : 3.88E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.8380	106a	-0.5800	1.2
91a	-8.6450	106a	-0.5800	26.91
92a	-8.5909	106a	-0.5800	1.06
94a	-7.6799	112a	0.3904	1.44
97a	-6.9068	116a	0.8925	1.08
97a	-6.9068	117a	0.9598	6.49
97a	-6.9068	119a	1.0698	1.97
100a	-6.4562	123a	1.6473	20.65
100a	-6.4562	124a	1.6846	16.09
100a	-6.4562	125a	1.7547	5.58

154 singlet∆E (eV): 7.40Osc. strength : 4.27E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-8.6450	106a	-0.5800	5.78
91a	-8.6450	107a	-0.5539	1.17
94a	-7.6799	107a	-0.5539	1
96a	-7.1197	117a	0.9598	1.58
98a	-6.8796	114a	0.5874	1.1
98a	-6.8796	118a	1.0194	29.82
98a	-6.8796	119a	1.0698	10.12
98a	-6.8796	120a	1.0864	13.34
98a	-6.8796	121a	1.4118	7.96
99a	-6.8218	118a	1.0194	1.9

155 singlet∆E (eV): 7.41Osc. strength : 6.82E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.8380	107a	-0.5539	1.95
91a	-8.6450	106a	-0.5800	12.39
91a	-8.6450	107a	-0.5539	2.07
91a	-8.6450	108a	-0.2826	1.67
94a	-7.6799	107a	-0.5539	2.74
94a	-7.6799	113a	0.4650	1.2
96a	-7.1197	108a	-0.2826	1.18
96a	-7.1197	116a	0.8925	4.97
96a	-7.1197	117a	0.9598	4.62
96a	-7.1197	118a	1.0194	1.73

Warning: Σc²_i < 50 %

156 singlet∆E (eV): 7.42Osc. strength : 3.83E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.8350	109a	0.0127	2.39
93a	-7.8350	110a	0.0688	11.8
93a	-7.8350	111a	0.2482	29.28
93a	-7.8350	113a	0.4650	5.37
93a	-7.8350	115a	0.7122	1.93
94a	-7.6799	109a	0.0127	1.05
94a	-7.6799	111a	0.2482	7.27
94a	-7.6799	112a	0.3904	2.46
94a	-7.6799	113a	0.4650	7.93
94a	-7.6799	117a	0.9598	1.3

157 singlet∆E (eV): 7.43Osc. strength : 9.61E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-8.6450	107a	-0.5539	5.42
93a	-7.8350	111a	0.2482	1.65
94a	-7.6799	108a	-0.2826	2.49
94a	-7.6799	109a	0.0127	2.16
94a	-7.6799	110a	0.0688	2.9
94a	-7.6799	112a	0.3904	15.77
94a	-7.6799	113a	0.4650	1.16
94a	-7.6799	114a	0.5874	3.17
94a	-7.6799	115a	0.7122	1.36
96a	-7.1197	118a	1.0194	2.17

Warning: Σc²_i < 50 %

158 singlet∆E (eV): 7.43Osc. strength : 1.05E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-8.6450	107a	-0.5539	2.38
93a	-7.8350	112a	0.3904	1.21
94a	-7.6799	108a	-0.2826	1.82
94a	-7.6799	109a	0.0127	1.95
94a	-7.6799	110a	0.0688	2.16
94a	-7.6799	111a	0.2482	1.26
94a	-7.6799	112a	0.3904	11.13
94a	-7.6799	113a	0.4650	1.32
94a	-7.6799	114a	0.5874	2.62
94a	-7.6799	115a	0.7122	1.14

Warning: Σc²_i < 50 %

159 singlet∆E (eV): 7.45Osc. strength : 9.99E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.8350	110a	0.0688	1.8
93a	-7.8350	111a	0.2482	3.89
94a	-7.6799	109a	0.0127	1.74
94a	-7.6799	112a	0.3904	4.1
94a	-7.6799	113a	0.4650	7.75
95a	-7.4401	114a	0.5874	1.92
95a	-7.4401	115a	0.7122	2.54
96a	-7.1197	116a	0.8925	27.83
96a	-7.1197	117a	0.9598	13.46
96a	-7.1197	118a	1.0194	1.84

160 singlet∆E (eV): 7.47Osc. strength : 5.25E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-8.6450	108a	-0.2826	2
92a	-8.5909	108a	-0.2826	1.39
93a	-7.8350	110a	0.0688	1.37
93a	-7.8350	112a	0.3904	6.73
93a	-7.8350	113a	0.4650	2.9
94a	-7.6799	113a	0.4650	6.06
96a	-7.1197	118a	1.0194	2.32
96a	-7.1197	120a	1.0864	2.78
97a	-6.9068	114a	0.5874	1.06
97a	-6.9068	118a	1.0194	14.23

Warning: Σc²_i < 50 %

161 singlet∆E (eV): 7.48Osc. strength : 1.04E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.8350	110a	0.0688	2.26
93a	-7.8350	112a	0.3904	23.42
93a	-7.8350	113a	0.4650	9.26
94a	-7.6799	110a	0.0688	1.03
94a	-7.6799	111a	0.2482	1.41
94a	-7.6799	113a	0.4650	13.91
95a	-7.4401	114a	0.5874	1.1
95a	-7.4401	116a	0.8925	1.99
96a	-7.1197	116a	0.8925	1.27
96a	-7.1197	117a	0.9598	4.06

162 singlet∆E (eV): 7.49Osc. strength : 2.32E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.8380	107a	-0.5539	2.48
91a	-8.6450	108a	-0.2826	1.41
92a	-8.5909	108a	-0.2826	5.8
93a	-7.8350	111a	0.2482	3.64
93a	-7.8350	112a	0.3904	10.87
93a	-7.8350	113a	0.4650	2.42
93a	-7.8350	114a	0.5874	1.46
94a	-7.6799	109a	0.0127	1.59
94a	-7.6799	113a	0.4650	25.72
94a	-7.6799	115a	0.7122	1.68

163 singlet∆E (eV): 7.50Osc. strength : 4.93E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-9.0590	104a	-0.8995	2.64
90a	-8.8380	107a	-0.5539	8.98
91a	-8.6450	106a	-0.5800	1.19
91a	-8.6450	107a	-0.5539	1.07
91a	-8.6450	108a	-0.2826	11.86
92a	-8.5909	108a	-0.2826	20.74
93a	-7.8350	111a	0.2482	2.59
93a	-7.8350	112a	0.3904	2.66
93a	-7.8350	113a	0.4650	2.53
94a	-7.6799	113a	0.4650	4.56

164 singlet∆E (eV): 7.51Osc. strength : 2.04E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.8350	112a	0.3904	1.07
94a	-7.6799	111a	0.2482	1.2
95a	-7.4401	115a	0.7122	3.68
95a	-7.4401	119a	1.0698	1.44
96a	-7.1197	116a	0.8925	5.6
96a	-7.1197	118a	1.0194	4.66
96a	-7.1197	120a	1.0864	1.56
97a	-6.9068	115a	0.7122	1.37
97a	-6.9068	117a	0.9598	1.25
97a	-6.9068	118a	1.0194	1.51

Warning: Σc²_i < 50 %

165 singlet∆E (eV): 7.52Osc. strength : 4.60E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.8380	107a	-0.5539	5.45
91a	-8.6450	108a	-0.2826	3.61
92a	-8.5909	108a	-0.2826	5.7
93a	-7.8350	114a	0.5874	1.91
94a	-7.6799	114a	0.5874	1.93
94a	-7.6799	115a	0.7122	1.05
95a	-7.4401	115a	0.7122	8.16
96a	-7.1197	116a	0.8925	1.39
96a	-7.1197	118a	1.0194	1.67
96a	-7.1197	119a	1.0698	1.06

Warning: Σc²_i < 50 %

166 singlet∆E (eV): 7.53Osc. strength : 3.64E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-6.9068	117a	0.9598	1.39
97a	-6.9068	118a	1.0194	3.13
97a	-6.9068	119a	1.0698	3.78
97a	-6.9068	120a	1.0864	16.21
97a	-6.9068	121a	1.4118	10.29
98a	-6.8796	115a	0.7122	4.32
98a	-6.8796	116a	0.8925	1.11
98a	-6.8796	117a	0.9598	1.78
98a	-6.8796	119a	1.0698	1.62
98a	-6.8796	120a	1.0864	22.61

167 singlet∆E (eV): 7.53Osc. strength : 6.45E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.8380	107a	-0.5539	1.42
96a	-7.1197	118a	1.0194	2.95
96a	-7.1197	120a	1.0864	4.44
97a	-6.9068	115a	0.7122	1.79
97a	-6.9068	117a	0.9598	2.93
97a	-6.9068	118a	1.0194	3.76
97a	-6.9068	119a	1.0698	3.59
97a	-6.9068	120a	1.0864	2.92
97a	-6.9068	121a	1.4118	9.5
98a	-6.8796	115a	0.7122	1.05

Warning: Σc²_i < 50 %

168 singlet∆E (eV): 7.55Osc. strength : 4.29E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-8.6450	108a	-0.2826	2.82
92a	-8.5909	108a	-0.2826	1.29
94a	-7.6799	108a	-0.2826	1.4
94a	-7.6799	111a	0.2482	6.92
94a	-7.6799	112a	0.3904	11.05
94a	-7.6799	114a	0.5874	18.97
94a	-7.6799	115a	0.7122	6.23
94a	-7.6799	117a	0.9598	1.9
95a	-7.4401	114a	0.5874	3.72
95a	-7.4401	115a	0.7122	12.22

169 singlet∆E (eV): 7.56Osc. strength : 4.66E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.8380	106a	-0.5800	1.57
90a	-8.8380	107a	-0.5539	15.34
91a	-8.6450	108a	-0.2826	1.4
92a	-8.5909	108a	-0.2826	4.06
93a	-7.8350	112a	0.3904	2.79
93a	-7.8350	114a	0.5874	3.81
94a	-7.6799	114a	0.5874	2.08
95a	-7.4401	116a	0.8925	2.05
95a	-7.4401	117a	0.9598	1.05
96a	-7.1197	117a	0.9598	2.57

Warning: Σc²_i < 50 %

170 singlet∆E (eV): 7.57Osc. strength : 2.88E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.8380	107a	-0.5539	3.63
92a	-8.5909	108a	-0.2826	8.34
93a	-7.8350	112a	0.3904	3.53
93a	-7.8350	114a	0.5874	20.36
93a	-7.8350	115a	0.7122	2.73
94a	-7.6799	114a	0.5874	2.01
94a	-7.6799	115a	0.7122	1.47
95a	-7.4401	115a	0.7122	2.07
95a	-7.4401	116a	0.8925	15.93
95a	-7.4401	117a	0.9598	3.11

171 singlet∆E (eV): 7.57Osc. strength : 6.58E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.8380	106a	-0.5800	3.59
90a	-8.8380	107a	-0.5539	23.52
91a	-8.6450	108a	-0.2826	2.03
92a	-8.5909	108a	-0.2826	19.9
95a	-7.4401	115a	0.7122	1.02
96a	-7.1197	117a	0.9598	1.84
96a	-7.1197	118a	1.0194	1.25
99a	-6.8218	121a	1.4118	1.56
100a	-6.4562	123a	1.6473	9.23
100a	-6.4562	124a	1.6846	1.5

172 singlet∆E (eV): 7.59Osc. strength : 1.46E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-8.8380	107a	-0.5539	1.97
92a	-8.5909	108a	-0.2826	1.38
93a	-7.8350	112a	0.3904	6.13
93a	-7.8350	113a	0.4650	7.21
94a	-7.6799	114a	0.5874	2.69
95a	-7.4401	111a	0.2482	1
95a	-7.4401	115a	0.7122	6.05
95a	-7.4401	119a	1.0698	2.05
96a	-7.1197	116a	0.8925	2.49
96a	-7.1197	118a	1.0194	4.3

Warning: Σc²_i < 50 %

173 singlet∆E (eV): 7.61Osc. strength : 4.70E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-7.8350	112a	0.3904	4.1
93a	-7.8350	113a	0.4650	10.79
93a	-7.8350	114a	0.5874	1.1
94a	-7.6799	114a	0.5874	4.06
94a	-7.6799	115a	0.7122	1.19
95a	-7.4401	115a	0.7122	4.05
95a	-7.4401	116a	0.8925	3
95a	-7.4401	117a	0.9598	1.08
96a	-7.1197	116a	0.8925	4.06
96a	-7.1197	117a	0.9598	1.95

Warning: Σc²_i < 50 %

174 singlet∆E (eV): 7.63Osc. strength : 1.43E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-9.0590	105a	-0.7349	1.07
90a	-8.8380	107a	-0.5539	1.21
93a	-7.8350	111a	0.2482	2.32
93a	-7.8350	112a	0.3904	5.46
93a	-7.8350	113a	0.4650	12.6
93a	-7.8350	114a	0.5874	1.48
95a	-7.4401	115a	0.7122	2.9
95a	-7.4401	116a	0.8925	1.1
96a	-7.1197	118a	1.0194	1.44
96a	-7.1197	119a	1.0698	1.19

Warning: Σc²_i < 50 %

175 singlet∆E (eV): 7.63Osc. strength : 1.21E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-9.0590	105a	-0.7349	1.34
90a	-8.8380	106a	-0.5800	1.32
91a	-8.6450	108a	-0.2826	3.14
92a	-8.5909	108a	-0.2826	3.32
93a	-7.8350	112a	0.3904	1.5
93a	-7.8350	113a	0.4650	2.55
96a	-7.1197	117a	0.9598	1.61
96a	-7.1197	118a	1.0194	3.08
96a	-7.1197	119a	1.0698	3.24
96a	-7.1197	120a	1.0864	2.68

Warning: Σc²_i < 50 %

176 singlet∆E (eV): 7.64Osc. strength : 1.20E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-9.8601	107a	-0.5539	3.47
89a	-9.0590	105a	-0.7349	1.46
90a	-8.8380	106a	-0.5800	2.44
90a	-8.8380	107a	-0.5539	8.54
91a	-8.6450	108a	-0.2826	19.57
92a	-8.5909	108a	-0.2826	5.67
93a	-7.8350	114a	0.5874	1.06
94a	-7.6799	107a	-0.5539	3.78
96a	-7.1197	108a	-0.2826	2.15
98a	-6.8796	119a	1.0698	1.91

177 singlet∆E (eV): 7.65Osc. strength : 2.67E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-9.8601	107a	-0.5539	1.11
89a	-9.0590	105a	-0.7349	2.15
90a	-8.8380	107a	-0.5539	3.01
91a	-8.6450	108a	-0.2826	2.58
93a	-7.8350	113a	0.4650	3.85
96a	-7.1197	116a	0.8925	1.27
96a	-7.1197	120a	1.0864	2.95
98a	-6.8796	119a	1.0698	1.9
98a	-6.8796	121a	1.4118	1.78
99a	-6.8218	119a	1.0698	1.51

Warning: Σc²_i < 50 %

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

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-9.8601	107a	-0.5539	1.58
89a	-9.0590	105a	-0.7349	20.74
89a	-9.0590	106a	-0.5800	4.98
90a	-8.8380	105a	-0.7349	6.2
90a	-8.8380	106a	-0.5800	14.82
90a	-8.8380	108a	-0.2826	3.63
93a	-7.8350	111a	0.2482	1.37
93a	-7.8350	114a	0.5874	1.24
94a	-7.6799	114a	0.5874	3.63
95a	-7.4401	115a	0.7122	2.63

179 singlet∆E (eV): 7.67Osc. strength : 3.96E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-9.8601	107a	-0.5539	2.41
89a	-9.0590	105a	-0.7349	3.75
90a	-8.8380	105a	-0.7349	1.31
90a	-8.8380	106a	-0.5800	1.88
90a	-8.8380	107a	-0.5539	2.45
91a	-8.6450	108a	-0.2826	3.85
93a	-7.8350	113a	0.4650	2.14
96a	-7.1197	117a	0.9598	1.26
96a	-7.1197	118a	1.0194	8.3
96a	-7.1197	119a	1.0698	3.37

Warning: Σc²_i < 50 %

180 singlet∆E (eV): 7.67Osc. strength : 1.02E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-9.0590	105a	-0.7349	6.68
90a	-8.8380	105a	-0.7349	1.71
90a	-8.8380	106a	-0.5800	3.67
90a	-8.8380	107a	-0.5539	2.45
91a	-8.6450	108a	-0.2826	1.9
93a	-7.8350	112a	0.3904	1.82
93a	-7.8350	113a	0.4650	2.57
94a	-7.6799	114a	0.5874	1.82
95a	-7.4401	115a	0.7122	2.66
95a	-7.4401	116a	0.8925	1.05

Warning: Σc²_i < 50 %

181 singlet∆E (eV): 7.68Osc. strength : 4.21E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-9.8601	107a	-0.5539	1.57
91a	-8.6450	108a	-0.2826	1.16
93a	-7.8350	111a	0.2482	1.61
93a	-7.8350	113a	0.4650	2.33
94a	-7.6799	114a	0.5874	5.51
95a	-7.4401	115a	0.7122	10.47
95a	-7.4401	117a	0.9598	4
96a	-7.1197	118a	1.0194	1.13
96a	-7.1197	119a	1.0698	2.6
96a	-7.1197	120a	1.0864	21.76

182 singlet∆E (eV): 7.69Osc. strength : 8.30E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-9.0590	105a	-0.7349	1.32
90a	-8.8380	106a	-0.5800	1.29
93a	-7.8350	111a	0.2482	1.02
93a	-7.8350	113a	0.4650	1.76
93a	-7.8350	114a	0.5874	2.05
94a	-7.6799	113a	0.4650	1.58
94a	-7.6799	114a	0.5874	6.81
95a	-7.4401	114a	0.5874	1.34
95a	-7.4401	115a	0.7122	9.9
95a	-7.4401	116a	0.8925	2.4

Warning: Σc²_i < 50 %

183 singlet∆E (eV): 7.69Osc. strength : 8.38E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-9.8601	104a	-0.8995	13.93
88a	-9.8601	106a	-0.5800	6.07
88a	-9.8601	107a	-0.5539	53.72
91a	-8.6450	108a	-0.2826	5.9
94a	-7.6799	107a	-0.5539	1.25
100a	-6.4562	127a	1.8511	2.76

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

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-9.0590	107a	-0.5539	1.26
94a	-7.6799	115a	0.7122	1.88
95a	-7.4401	118a	1.0194	3.84
96a	-7.1197	118a	1.0194	10.12
96a	-7.1197	119a	1.0698	18.84
96a	-7.1197	120a	1.0864	1.6
97a	-6.9068	118a	1.0194	1.23
97a	-6.9068	119a	1.0698	2.91
97a	-6.9068	121a	1.4118	2.52
98a	-6.8796	123a	1.6473	1.33

Warning: Σc²_i < 50 %

185 singlet∆E (eV): 7.74Osc. strength : 2.40E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-9.8601	101a	-1.4323	1.05
89a	-9.0590	107a	-0.5539	3.66
94a	-7.6799	115a	0.7122	1.31
98a	-6.8796	120a	1.0864	3.75
98a	-6.8796	121a	1.4118	1.51
98a	-6.8796	122a	1.5236	28.69
98a	-6.8796	123a	1.6473	8.63
98a	-6.8796	124a	1.6846	4.8
98a	-6.8796	128a	1.9076	1.95
98a	-6.8796	129a	2.0729	1.04

186 singlet∆E (eV): 7.74Osc. strength : 2.24E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-9.8601	101a	-1.4323	19.6
88a	-9.8601	108a	-0.2826	2.88
89a	-9.0590	106a	-0.5800	1.37
89a	-9.0590	107a	-0.5539	10.48
90a	-8.8380	108a	-0.2826	3.76
94a	-7.6799	114a	0.5874	2.08
94a	-7.6799	115a	0.7122	2.01
95a	-7.4401	117a	0.9598	1.77
96a	-7.1197	119a	1.0698	6.43
96a	-7.1197	122a	1.5236	1.63

187 singlet∆E (eV): 7.75Osc. strength : 5.88E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-9.8601	101a	-1.4323	54.47
88a	-9.8601	108a	-0.2826	7.8
94a	-7.6799	114a	0.5874	1.27
94a	-7.6799	115a	0.7122	1.21
100a	-6.4562	127a	1.8511	1.27
100a	-6.4562	129a	2.0729	14.56

188 singlet∆E (eV): 7.76Osc. strength : 1.02E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-7.6799	114a	0.5874	12.46
94a	-7.6799	115a	0.7122	43.53
95a	-7.4401	114a	0.5874	2.29
95a	-7.4401	117a	0.9598	3.38
96a	-7.1197	118a	1.0194	1.64
96a	-7.1197	119a	1.0698	4.36
98a	-6.8796	122a	1.5236	1.86
98a	-6.8796	123a	1.6473	1.42
98a	-6.8796	124a	1.6846	1.25
99a	-6.8218	124a	1.6846	3.82

189 singlet∆E (eV): 7.77Osc. strength : 2.87E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-9.8601	101a	-1.4323	5.41
89a	-9.0590	105a	-0.7349	3.48
89a	-9.0590	106a	-0.5800	11.03
89a	-9.0590	107a	-0.5539	29.37
90a	-8.8380	106a	-0.5800	1.23
90a	-8.8380	108a	-0.2826	9.5
94a	-7.6799	115a	0.7122	1.96
94a	-7.6799	117a	0.9598	1.28
95a	-7.4401	117a	0.9598	1.43
95a	-7.4401	118a	1.0194	1.61

190 singlet∆E (eV): 7.78Osc. strength : 1.39E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-9.0590	106a	-0.5800	4.64
89a	-9.0590	107a	-0.5539	1.47
92a	-8.5909	110a	0.0688	3.8
94a	-7.6799	114a	0.5874	2.29
94a	-7.6799	115a	0.7122	9.08
95a	-7.4401	115a	0.7122	1.13
97a	-6.9068	121a	1.4118	1.2
98a	-6.8796	122a	1.5236	3.15
98a	-6.8796	123a	1.6473	2.3
98a	-6.8796	124a	1.6846	2.23

Warning: Σc²_i < 50 %

191 singlet∆E (eV): 7.79Osc. strength : 3.26E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-9.0590	106a	-0.5800	18.1
89a	-9.0590	107a	-0.5539	5.4
90a	-8.8380	105a	-0.7349	1.93
90a	-8.8380	106a	-0.5800	1.56
90a	-8.8380	108a	-0.2826	3.07
93a	-7.8350	110a	0.0688	1.01
93a	-7.8350	114a	0.5874	4.19
94a	-7.6799	115a	0.7122	1.86
94a	-7.6799	117a	0.9598	1
95a	-7.4401	116a	0.8925	3.41

Warning: Σc²_i < 50 %

192 singlet∆E (eV): 7.80Osc. strength : 8.02E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-9.8601	102a	-1.2455	1.37
89a	-9.0590	106a	-0.5800	9.7
89a	-9.0590	107a	-0.5539	7.54
90a	-8.8380	108a	-0.2826	15.41
93a	-7.8350	112a	0.3904	1.48
93a	-7.8350	114a	0.5874	1.76
93a	-7.8350	115a	0.7122	1.14
94a	-7.6799	113a	0.4650	1.76
94a	-7.6799	115a	0.7122	3.85
95a	-7.4401	116a	0.8925	7.4

193 singlet∆E (eV): 7.80Osc. strength : 5.75E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-9.0590	105a	-0.7349	1.91
89a	-9.0590	106a	-0.5800	17.35
89a	-9.0590	107a	-0.5539	20.78
90a	-8.8380	105a	-0.7349	3.11
90a	-8.8380	106a	-0.5800	3.58
91a	-8.6450	109a	0.0127	3.28
92a	-8.5909	110a	0.0688	4.71
93a	-7.8350	112a	0.3904	1.74
93a	-7.8350	114a	0.5874	5.09
95a	-7.4401	116a	0.8925	3.81

194 singlet∆E (eV): 7.82Osc. strength : 1.59E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-9.8601	102a	-1.2455	4.65
88a	-9.8601	103a	-1.1773	1.63
90a	-8.8380	108a	-0.2826	4.59
91a	-8.6450	105a	-0.7349	1.68
91a	-8.6450	109a	0.0127	3.16
91a	-8.6450	110a	0.0688	3.59
91a	-8.6450	111a	0.2482	1.41
92a	-8.5909	109a	0.0127	18.75
92a	-8.5909	110a	0.0688	14.09
93a	-7.8350	114a	0.5874	6.48

195 singlet∆E (eV): 7.82Osc. strength : 1.14E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-9.8601	102a	-1.2455	6.18
88a	-9.8601	103a	-1.1773	1.81
89a	-9.0590	107a	-0.5539	3.23
92a	-8.5909	109a	0.0127	5.98
92a	-8.5909	110a	0.0688	5.95
93a	-7.8350	114a	0.5874	11.02
95a	-7.4401	116a	0.8925	4.47
95a	-7.4401	117a	0.9598	9.61
95a	-7.4401	119a	1.0698	2.42
96a	-7.1197	118a	1.0194	1.4

196 singlet∆E (eV): 7.83Osc. strength : 9.18E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-9.0590	106a	-0.5800	1.27
90a	-8.8380	108a	-0.2826	16.67
91a	-8.6450	109a	0.0127	3.41
92a	-8.5909	109a	0.0127	2.05
93a	-7.8350	113a	0.4650	1.67
93a	-7.8350	114a	0.5874	5.61
95a	-7.4401	116a	0.8925	6.5
95a	-7.4401	118a	1.0194	8.13
95a	-7.4401	119a	1.0698	3.22
96a	-7.1197	121a	1.4118	1.61

197 singlet∆E (eV): 7.83Osc. strength : 1.64E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-9.8601	102a	-1.2455	58.12
88a	-9.8601	103a	-1.1773	10.91
89a	-9.0590	107a	-0.5539	1.85
90a	-8.8380	108a	-0.2826	2.82
92a	-8.5909	109a	0.0127	2.05
92a	-8.5909	110a	0.0688	6.23
95a	-7.4401	116a	0.8925	1.37

198 singlet∆E (eV): 7.84Osc. strength : 5.02E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-9.8601	102a	-1.2455	1.3
90a	-8.8380	108a	-0.2826	2.58
91a	-8.6450	109a	0.0127	9.13
92a	-8.5909	109a	0.0127	2.37
92a	-8.5909	110a	0.0688	1.6
93a	-7.8350	119a	1.0698	1.09
95a	-7.4401	117a	0.9598	1.06
95a	-7.4401	118a	1.0194	12.06
95a	-7.4401	119a	1.0698	2.47
96a	-7.1197	119a	1.0698	3.65

Warning: Σc²_i < 50 %

199 singlet∆E (eV): 7.84Osc. strength : 3.80E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-9.8601	102a	-1.2455	1.48
89a	-9.0590	105a	-0.7349	1.51
89a	-9.0590	106a	-0.5800	1.37
89a	-9.0590	107a	-0.5539	4.22
90a	-8.8380	106a	-0.5800	1.14
90a	-8.8380	108a	-0.2826	12.73
92a	-8.5909	110a	0.0688	2.98
93a	-7.8350	113a	0.4650	1.76
93a	-7.8350	115a	0.7122	2.09
93a	-7.8350	119a	1.0698	1.1

Warning: Σc²_i < 50 %

200 singlet∆E (eV): 7.85Osc. strength : 4.64E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-9.8601	102a	-1.2455	5.39
90a	-8.8380	108a	-0.2826	4.12
91a	-8.6450	109a	0.0127	23.44
92a	-8.5909	109a	0.0127	5.98
92a	-8.5909	110a	0.0688	2.73
92a	-8.5909	111a	0.2482	1.1
93a	-7.8350	114a	0.5874	2.1
93a	-7.8350	115a	0.7122	1.01
95a	-7.4401	116a	0.8925	1.5
95a	-7.4401	117a	0.9598	2.18

Warning: Σc²_i < 50 %

Final results


Total Energy	-1953.33691355	Eh
Final Single Point Energy	-1953.24904972
Nuclear Repulsion	2659.34904627	Eh

Report data

This HTML file

Title:	/Principal_dataset/3c 3c-f__TDDFT
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328846
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C15H13FN6O2S2
Calculation type:	Single point
Method:	DFT ( PBE0 )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

TDHF / TDDFT

Dominant contributions

SINGLET

Final results