/Principal_dataset/3b 3b-f_methanol_

JOB |

Atomic coordinates [Å]

39
/Principal_dataset/3b 3b-f_methanol__TDDFT
S	4.190352	-4.096308	-2.094864
S	-5.743901	-1.509086	-1.388443
H	1.171203	3.897582	2.495288
N	1.092293	-0.281415	-1.904538
N	-1.961845	-3.210773	1.261968
O	0.945394	-3.550690	1.534072
O	-1.416037	0.764929	-1.287177
C	-0.139082	-1.035330	0.712000
C	1.884564	2.090668	1.576178
C	1.549688	0.831160	1.094500
C	0.911642	2.912891	2.122046
C	0.238032	0.375135	1.143692
C	-0.399623	2.458868	2.191053
C	-0.729985	1.203103	1.709093
C	-1.517789	-1.150591	0.103548
C	-2.029061	-0.203577	-0.810196
C	-2.330624	-2.217647	0.454838
N	-3.352232	-0.371211	-1.210198
N	-3.610437	-2.286161	-0.028506
C	-4.171815	-1.374794	-0.854200
N	2.455899	-2.117202	-1.836809
C	2.964804	-3.263430	-1.333327
C	1.458249	-1.377942	-1.253778
N	2.395534	-3.669355	-0.184183
C	0.924902	-1.789855	-0.042817
C	1.379515	-3.011798	0.502081
H	2.850766	-1.797295	-2.712628
H	-4.190948	-3.072340	0.234541
H	1.483925	-0.077681	-2.810837
H	0.255045	0.232966	-1.618959
H	-0.980856	-3.349578	1.496083
H	-2.593693	-3.978116	1.434724
H	2.725288	-4.535597	0.222637
H	-3.716307	0.323383	-1.850108
H	-0.201036	-1.569206	1.666049
H	2.914808	2.426280	1.522199
H	2.327688	0.198661	0.683092
H	-1.171102	3.087434	2.623151
H	-1.758249	0.861886	1.771095

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	1.666011
S2	C20	1.665804
H3	C11	1.084573
N4	C23	1.326568
N4	H29	1.008098
N4	H30	1.023292
N5	C17	1.331824
N5	H31	1.018045
N5	H32	1.008906
O6	C26	1.242526
O7	C16	1.241496
C8	C12	1.522493
C8	C15	1.511401
C8	H35	1.095021
C8	C25	1.507023
C9	C10	1.389430
C9	H36	1.084874
C9	C11	1.385857
C10	C12	1.389540
C10	H37	1.083788
C11	C13	1.389358
C12	C14	1.393652
C13	C14	1.385052
C13	H38	1.084889
C14	H39	1.085173
C15	C16	1.411794
C15	C17	1.386620
C16	N18	1.392438
C17	N19	1.369758
N18	H34	1.012174
N18	C20	1.343737
N19	C20	1.351853
N19	H28	1.012059
N21	C23	1.371764
N21	C22	1.351413
N21	H27	1.012581
C22	N24	1.345130
C23	C25	1.385842
N24	C26	1.391271
N24	H33	1.012233
C25	C26	1.413058

Solvation input


CPCM Dielectric	-0.06948563Eh
Parameters:
Epsilon	32.6130
Refrac	1.3288
Epsilon function type	CPCM
Radii (Å):
S	2.4900
H	1.2000
N	1.8900
O	1.5200
C	1.8500

Total SCF energy

	Value	Units
Total Energy	-1854.22936106	Eh
Nuclear Repulsion	2507.91625036	Eh
Electronic Energy	-4362.14561142	Eh
One Electron Energy	-7525.73265462	Eh
Two Electron Energy	3163.58704319	Eh
Potential Energy	-3701.64271986	Eh
Kinetic Energy	1847.41335880	Eh
Virial Ratio	2.00368948

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.70384	-2.90510	-0.20126
y	9.49556	-9.53343	-0.03787
z	7.35334	-7.13673	0.21661
μ [Debye]			0.75769

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root	Spin	Total energy (au)	∆E (eV)	∆E (cm-1)	nm	osc. strength	Transition dipole moment
Root	Spin	Total energy (au)	∆E (eV)	∆E (cm-1)	nm	osc. strength	x	y	z	Total
GS	Singlet	-68.142639	0.00	0	0.0000
1	singlet	-67.991329	4.12	33209	301.130	7.04E-04	-8.33E-02	-4.29E-04	-6.66E-03	8.35E-02
2	singlet	-67.991199	4.12	33237	300.870	2.53E-04	-3.98E-02	3.00E-02	4.42E-03	5.00E-02
3	singlet	-67.986321	4.25	34308	291.482	4.63E-01	2.05	-4.45E-01	-1.96E-01	2.10
4	singlet	-67.976499	4.52	36464	274.249	2.23E-02	1.51E-01	3.21E-01	2.75E-01	4.49E-01
5	singlet	-67.973245	4.61	37178	268.982	5.98E-02	1.41E-01	4.40E-01	5.62E-01	7.28E-01
6	singlet	-67.966559	4.79	38645	258.768	1.13E-01	1.72E-01	-7.55E-01	6.03E-01	9.81E-01
7	singlet	-67.964769	4.84	39038	256.164	2.54E-01	-5.01E-01	-9.95E-01	-9.52E-01	1.46
8	singlet	-67.961846	4.92	39679	252.022	1.11E-01	-8.84E-01	-7.59E-02	3.74E-01	9.63E-01
9	singlet	-67.958862	5.00	40334	247.931	1.88E-01	1.16	-4.16E-01	-5.85E-02	1.24
10	singlet	-67.957106	5.05	40720	245.584	1.30E-02	1.29E-01	-2.93E-01	5.11E-02	3.25E-01
11	singlet	-67.956395	5.07	40876	244.647	1.27E-02	3.13E-01	-6.43E-02	-2.47E-02	3.20E-01
12	singlet	-67.955310	5.10	41114	243.229	5.58E-04	-3.17E-02	-5.79E-02	-1.02E-02	6.68E-02
13	singlet	-67.953346	5.15	41545	240.706	2.21E-03	-1.17E-01	6.00E-02	1.05E-02	1.32E-01
14	singlet	-67.952923	5.16	41638	240.169	9.17E-03	-2.36E-01	-1.27E-01	-1.80E-02	2.69E-01
15	singlet	-67.951450	5.20	41961	238.319	5.64E-03	7.40E-02	2.50E-02	1.95E-01	2.10E-01
16	singlet	-67.951159	5.21	42025	237.957	5.18E-03	-1.07E-01	1.54E-01	7.26E-02	2.01E-01
17	singlet	-67.949187	5.26	42458	235.531	9.56E-03	2.46E-01	-5.93E-02	9.96E-02	2.72E-01
18	singlet	-67.948223	5.29	42669	234.363	1.16E-02	-2.28E-01	1.93E-01	2.59E-02	3.00E-01
19	singlet	-67.946251	5.34	43102	232.009	2.03E-01	1.16	-4.34E-01	-1.15E-01	1.24
20	singlet	-67.945141	5.37	43346	230.705	7.98E-02	-7.10E-01	2.64E-01	1.77E-01	7.78E-01
21	singlet	-67.944366	5.40	43516	229.804	2.71E-02	-3.31E-02	-3.50E-01	-2.84E-01	4.52E-01
22	singlet	-67.943564	5.42	43692	228.878	1.13E-02	-2.62E-01	1.04E-01	-7.46E-02	2.92E-01
23	singlet	-67.941407	5.48	44165	226.425	2.83E-02	4.49E-01	-9.26E-02	3.19E-02	4.59E-01
24	singlet	-67.940344	5.50	44399	225.235	9.80E-02	-3.66E-01	-4.25E-01	-6.41E-01	8.52E-01
25	singlet	-67.938063	5.57	44899	222.724	1.26E-02	-2.38E-01	1.17E-01	1.48E-01	3.04E-01
26	singlet	-67.937980	5.57	44917	222.633	2.98E-02	3.94E-01	-2.35E-01	-8.99E-02	4.67E-01
27	singlet	-67.937840	5.57	44948	222.481	3.10E-03	2.91E-02	-1.34E-01	-6.14E-02	1.50E-01
28	singlet	-67.936942	5.60	45145	221.509	9.20E-03	1.63E-01	1.20E-01	-1.60E-01	2.59E-01
29	singlet	-67.935479	5.64	45466	219.946	2.63E-03	1.64E-02	2.42E-02	1.35E-01	1.38E-01
30	singlet	-67.935254	5.64	45516	219.707	8.52E-02	-8.32E-02	-6.50E-01	4.32E-01	7.85E-01
31	singlet	-67.934961	5.65	45580	219.396	3.83E-02	-1.19E-01	2.57E-01	-4.42E-01	5.26E-01
32	singlet	-67.933247	5.70	45956	217.601	2.83E-03	4.46E-02	-1.32E-01	2.64E-02	1.42E-01
33	singlet	-67.932230	5.73	46179	216.550	2.03E-02	3.79E-02	3.00E-01	2.30E-01	3.80E-01
34	singlet	-67.931667	5.74	46303	215.971	9.44E-03	7.17E-02	2.25E-01	1.04E-01	2.59E-01
35	singlet	-67.930898	5.76	46472	215.187	3.21E-03	-8.34E-02	9.89E-02	-7.76E-02	1.50E-01
36	singlet	-67.930414	5.77	46578	214.697	7.18E-03	2.72E-02	1.62E-01	-1.53E-01	2.25E-01
37	singlet	-67.930070	5.78	46653	214.349	1.59E-02	-3.07E-01	3.00E-02	1.32E-01	3.35E-01
38	singlet	-67.929311	5.80	46820	213.586	2.48E-04	-2.72E-02	-1.78E-02	2.61E-02	4.18E-02
39	singlet	-67.928290	5.83	47044	212.569	3.69E-02	5.02E-01	-4.91E-02	5.96E-02	5.08E-01
40	singlet	-67.927290	5.86	47263	211.582	2.26E-02	-4.38E-02	-3.86E-01	-7.94E-02	3.97E-01
41	singlet	-67.925866	5.90	47576	210.191	9.51E-04	2.34E-02	2.79E-02	7.24E-02	8.11E-02
42	singlet	-67.924822	5.93	47805	209.184	6.56E-02	-6.70E-03	5.66E-01	-3.61E-01	6.72E-01
43	singlet	-67.924307	5.94	47918	208.691	3.27E-02	2.00E-01	2.48E-01	-3.50E-01	4.74E-01
44	singlet	-67.923758	5.96	48039	208.168	2.65E-02	-1.31E-01	-3.09E-01	2.63E-01	4.26E-01
45	singlet	-67.922961	5.98	48214	207.412	1.89E-02	-7.52E-02	-2.86E-01	2.04E-01	3.59E-01
46	singlet	-67.922186	6.00	48384	206.683	7.81E-02	2.73E-01	5.33E-01	-4.14E-01	7.29E-01
47	singlet	-67.919962	6.06	48872	204.618	7.79E-03	7.25E-02	-4.47E-02	-2.12E-01	2.29E-01
48	singlet	-67.919669	6.07	48936	204.350	1.83E-03	-8.91E-02	-6.61E-02	-3.09E-04	1.10E-01
49	singlet	-67.919496	6.07	48974	204.192	1.32E-02	-8.89E-03	2.30E-01	-1.89E-01	2.98E-01
50	singlet	-67.919308	6.08	49015	204.019	2.71E-02	-4.74E-02	-3.13E-01	2.86E-01	4.27E-01
51	singlet	-67.918893	6.09	49107	203.641	2.16E-03	-1.08E-01	-4.93E-02	1.88E-02	1.20E-01
52	singlet	-67.918602	6.10	49170	203.377	7.18E-03	3.07E-02	-1.01E-02	2.16E-01	2.19E-01
53	singlet	-67.917312	6.13	49453	202.212	1.70E-02	4.05E-02	2.14E-01	2.56E-01	3.36E-01
54	singlet	-67.916995	6.14	49523	201.929	7.74E-03	-1.04E-02	1.83E-01	1.33E-01	2.26E-01
55	singlet	-67.915557	6.18	49839	200.650	1.81E-02	1.58E-01	2.06E-01	2.28E-01	3.46E-01
56	singlet	-67.914874	6.20	49989	200.048	2.53E-03	-5.39E-02	1.10E-01	3.86E-02	1.29E-01
57	singlet	-67.914581	6.21	50053	199.791	1.05E-02	8.61E-02	-2.37E-01	7.47E-02	2.63E-01
58	singlet	-67.913756	6.23	50234	199.071	1.83E-02	8.83E-02	2.38E-01	2.36E-01	3.46E-01
59	singlet	-67.913463	6.24	50298	198.817	7.19E-03	-1.61E-02	-9.33E-02	1.95E-01	2.16E-01
60	singlet	-67.912918	6.25	50418	198.345	1.23E-02	-8.75E-02	-1.73E-01	2.06E-01	2.83E-01
61	singlet	-67.912593	6.26	50489	198.064	1.40E-02	2.63E-01	-1.47E-01	-2.22E-02	3.02E-01
62	singlet	-67.912069	6.27	50604	197.614	1.28E-02	2.45E-01	1.08E-01	1.08E-01	2.89E-01
63	singlet	-67.911262	6.30	50781	196.925	6.19E-04	-1.02E-02	-3.60E-03	-6.24E-02	6.34E-02
64	singlet	-67.910493	6.32	50950	196.273	7.64E-03	2.47E-02	-4.20E-02	-2.16E-01	2.22E-01
65	singlet	-67.910195	6.33	51016	196.021	1.15E-03	6.60E-02	2.55E-02	4.96E-02	8.64E-02
66	singlet	-67.909770	6.34	51109	195.663	1.91E-02	1.27E-01	3.11E-01	1.01E-01	3.51E-01
67	singlet	-67.909328	6.35	51206	195.293	1.08E-02	2.13E-02	1.96E-01	1.74E-01	2.63E-01
68	singlet	-67.909191	6.35	51236	195.178	4.97E-03	1.69E-01	-4.96E-02	-2.82E-02	1.78E-01
69	singlet	-67.908458	6.37	51397	194.567	1.10E-02	-2.21E-01	-3.29E-02	1.44E-01	2.66E-01
70	singlet	-67.908278	6.38	51436	194.417	7.19E-03	-4.35E-02	1.30E-01	1.64E-01	2.14E-01
71	singlet	-67.907864	6.39	51527	194.075	1.57E-04	-1.42E-02	2.08E-02	1.90E-02	3.16E-02
72	singlet	-67.907235	6.41	51665	193.556	1.80E-03	-1.02E-02	-1.06E-02	-1.06E-01	1.07E-01
73	singlet	-67.906780	6.42	51765	193.183	2.30E-03	-8.28E-02	8.21E-02	-3.21E-02	1.20E-01
74	singlet	-67.906159	6.43	51901	192.675	3.42E-02	1.18E-01	-4.31E-01	-1.31E-01	4.66E-01
75	singlet	-67.906005	6.44	51935	192.550	7.74E-03	-8.78E-02	-1.45E-01	-1.42E-01	2.21E-01
76	singlet	-67.905615	6.45	52021	192.234	4.64E-03	9.38E-02	7.67E-02	1.21E-01	1.71E-01
77	singlet	-67.905342	6.46	52081	192.012	2.54E-03	-4.22E-02	-7.87E-02	-9.02E-02	1.26E-01
78	singlet	-67.903623	6.50	52458	190.631	1.08E-03	6.87E-02	3.00E-02	3.45E-02	8.26E-02
79	singlet	-67.903395	6.51	52508	190.450	2.07E-03	-1.88E-02	-1.09E-01	-2.66E-02	1.13E-01
80	singlet	-67.902901	6.52	52616	190.057	1.00E-02	1.38E-01	-3.67E-02	2.05E-01	2.50E-01
81	singlet	-67.901683	6.56	52884	189.096	1.87E-03	1.25E-02	8.56E-02	6.45E-02	1.07E-01
82	singlet	-67.901483	6.56	52927	188.940	5.44E-03	7.04E-02	1.07E-01	1.31E-01	1.84E-01
83	singlet	-67.901047	6.57	53023	188.598	1.61E-02	2.31E-01	-2.12E-01	-3.90E-02	3.16E-01
84	singlet	-67.898920	6.63	53490	186.953	7.43E-02	3.98E-01	4.74E-01	-2.70E-01	6.76E-01
85	singlet	-67.898168	6.65	53655	186.378	3.35E-02	2.78E-01	4.10E-03	3.57E-01	4.53E-01
86	singlet	-67.897971	6.66	53698	186.228	2.93E-03	-5.92E-02	5.32E-02	-1.07E-01	1.34E-01
87	singlet	-67.896681	6.69	53981	185.251	8.93E-02	-4.25E-01	5.76E-01	-1.76E-01	7.38E-01
88	singlet	-67.896013	6.71	54128	184.749	4.37E-02	2.31E-01	-4.46E-01	1.13E-01	5.15E-01
89	singlet	-67.895296	6.73	54285	184.213	1.30E-01	-5.79E-02	8.61E-01	-2.12E-01	8.89E-01
90	singlet	-67.894980	6.74	54355	183.978	1.46E-02	2.38E-01	3.76E-02	1.74E-01	2.97E-01
91	singlet	-67.894611	6.75	54436	183.705	6.23E-02	2.26E-01	-3.26E-01	4.68E-01	6.14E-01
92	singlet	-67.894203	6.76	54525	183.403	3.79E-01	-3.07E-01	1.16	-9.18E-01	1.51
93	singlet	-67.893702	6.77	54635	183.034	2.03E-01	1.03	1.16E-01	-3.65E-01	1.10
94	singlet	-67.893454	6.78	54690	182.852	1.53E-02	-5.41E-02	-1.23E-01	2.72E-01	3.04E-01
95	singlet	-67.893311	6.78	54721	182.747	1.66E-01	-3.72E-01	-7.72E-01	5.13E-01	9.99E-01
96	singlet	-67.893119	6.79	54763	182.606	8.94E-02	6.55E-01	2.13E-01	-2.49E-01	7.33E-01
97	singlet	-67.892421	6.81	54916	182.097	4.89E-02	-1.12E-01	5.19E-01	-1.05E-01	5.41E-01
98	singlet	-67.892129	6.82	54980	181.885	1.77E-02	-3.08E-01	-4.47E-02	9.53E-02	3.26E-01
99	singlet	-67.892021	6.82	55004	181.806	5.75E-02	-3.01E-01	4.83E-01	-1.40E-01	5.87E-01
100	singlet	-67.891610	6.83	55094	181.509	5.84E-02	1.68E-01	-5.60E-01	8.46E-02	5.90E-01
101	singlet	-67.891172	6.84	55191	181.192	1.95E-02	-7.75E-02	2.77E-01	-1.83E-01	3.41E-01
102	singlet	-67.890802	6.85	55272	180.926	1.07E-02	1.04E-01	-1.84E-01	1.38E-01	2.53E-01
103	singlet	-67.890591	6.86	55318	180.775	1.98E-02	-9.03E-02	2.79E-01	-1.78E-01	3.43E-01
104	singlet	-67.890459	6.86	55347	180.680	8.78E-03	7.04E-02	9.18E-02	-1.97E-01	2.28E-01
105	singlet	-67.890285	6.87	55385	180.556	2.79E-02	-2.45E-01	-1.76E-01	2.72E-01	4.07E-01
106	singlet	-67.889818	6.88	55488	180.222	1.45E-02	2.60E-01	-6.04E-02	-1.22E-01	2.93E-01
107	singlet	-67.889688	6.88	55516	180.129	4.25E-02	2.91E-01	-3.24E-01	2.49E-01	5.02E-01
108	singlet	-67.888913	6.90	55686	179.579	4.28E-02	-4.42E-01	-1.49E-01	-1.88E-01	5.03E-01
109	singlet	-67.888552	6.91	55765	179.324	1.05E-01	5.25E-01	1.88E-01	-5.57E-01	7.88E-01
110	singlet	-67.888141	6.93	55856	179.035	2.78E-02	1.88E-01	2.50E-01	2.56E-01	4.05E-01
111	singlet	-67.888031	6.93	55880	178.957	1.38E-02	8.04E-02	-1.92E-01	1.95E-01	2.85E-01
112	singlet	-67.887822	6.93	55926	178.810	3.84E-01	-6.47E-01	-1.24	5.51E-01	1.50
113	singlet	-67.886928	6.96	56122	178.185	1.36E-02	6.95E-02	2.70E-01	4.88E-02	2.83E-01
114	singlet	-67.886431	6.97	56231	177.840	5.20E-01	3.63E-01	1.28	1.12	1.74
115	singlet	-67.885828	6.99	56363	177.422	1.58E-02	-1.25E-01	-2.46E-01	1.26E-01	3.04E-01
116	singlet	-67.885555	7.00	56423	177.234	1.15E-01	-1.75E-01	-7.78E-01	-1.91E-01	8.21E-01
117	singlet	-67.885481	7.00	56440	177.183	1.94E-02	-2.51E-02	-2.08E-01	-2.63E-01	3.37E-01
118	singlet	-67.884898	7.01	56568	176.782	7.12E-03	-1.25E-01	-1.18E-03	1.59E-01	2.03E-01
119	singlet	-67.884410	7.03	56675	176.448	2.62E-03	5.07E-02	6.85E-02	8.91E-02	1.23E-01
120	singlet	-67.883604	7.05	56852	175.899	7.50E-03	1.31E-01	1.06E-01	1.21E-01	2.08E-01
121	singlet	-67.883522	7.05	56869	175.843	3.08E-02	-5.22E-02	4.15E-01	-5.44E-02	4.22E-01
122	singlet	-67.883346	7.06	56908	175.724	3.27E-02	-3.63E-02	-3.69E-01	-2.26E-01	4.35E-01
123	singlet	-67.882532	7.08	57087	175.174	4.71E-03	-6.69E-02	-7.15E-02	-1.32E-01	1.64E-01
124	singlet	-67.881675	7.10	57275	174.598	5.77E-03	-2.79E-02	1.78E-01	-2.55E-02	1.82E-01
125	singlet	-67.881213	7.11	57376	174.290	4.43E-02	-3.58E-01	2.53E-01	2.48E-01	5.04E-01
126	singlet	-67.880838	7.12	57459	174.040	1.12E-02	2.12E-01	7.31E-02	1.18E-01	2.54E-01
127	singlet	-67.880356	7.14	57564	173.720	4.18E-02	4.21E-01	2.44E-01	3.38E-02	4.89E-01
128	singlet	-67.879944	7.15	57655	173.448	1.37E-02	-2.23E-01	-1.69E-01	1.10E-04	2.80E-01
129	singlet	-67.879213	7.17	57815	172.967	1.12E-02	-5.58E-02	2.22E-01	-1.08E-01	2.53E-01
130	singlet	-67.878787	7.18	57909	172.688	8.62E-03	-2.03E-02	4.36E-02	-2.16E-01	2.21E-01
131	singlet	-67.878291	7.19	58017	172.364	1.18E-02	1.94E-01	1.07E-01	1.34E-01	2.59E-01
132	singlet	-67.877819	7.21	58121	172.056	1.56E-02	-6.50E-02	-2.47E-01	1.52E-01	2.98E-01
133	singlet	-67.877548	7.21	58181	171.881	8.11E-03	-3.59E-02	3.47E-02	-2.08E-01	2.14E-01
134	singlet	-67.877285	7.22	58238	171.710	1.28E-01	-6.66E-01	5.23E-01	7.22E-02	8.50E-01
135	singlet	-67.876982	7.23	58305	171.514	4.69E-02	4.94E-01	-1.34E-01	5.28E-02	5.14E-01
136	singlet	-67.876174	7.25	58482	170.994	9.18E-03	-9.48E-02	1.93E-01	-7.26E-02	2.27E-01
137	singlet	-67.875708	7.26	58585	170.695	5.46E-02	-1.76E-01	4.98E-01	-1.64E-01	5.54E-01
138	singlet	-67.875604	7.27	58607	170.629	4.46E-03	3.93E-02	2.47E-02	-1.51E-01	1.58E-01
139	singlet	-67.875035	7.28	58732	170.266	2.19E-03	5.72E-02	-9.19E-02	2.40E-02	1.10E-01
140	singlet	-67.874574	7.29	58833	169.973	9.14E-03	-3.41E-02	-4.02E-02	-2.19E-01	2.26E-01
141	singlet	-67.874319	7.30	58889	169.812	3.80E-04	-3.27E-03	-4.56E-02	-5.30E-03	4.61E-02
142	singlet	-67.873726	7.32	59019	169.438	4.06E-03	-1.19E-01	9.40E-03	9.05E-02	1.50E-01
143	singlet	-67.873383	7.33	59095	169.222	1.34E-02	-1.87E-02	1.66E-01	2.16E-01	2.73E-01
144	singlet	-67.873043	7.34	59169	169.008	9.72E-03	-5.61E-02	2.13E-01	7.24E-02	2.32E-01
145	singlet	-67.872853	7.34	59211	168.889	6.11E-03	1.82E-01	1.87E-02	-2.15E-02	1.84E-01
146	singlet	-67.872627	7.35	59261	168.748	1.96E-02	-8.73E-02	2.57E-01	1.87E-01	3.30E-01
147	singlet	-67.872299	7.36	59333	168.543	1.84E-02	-1.07E-01	-1.64E-01	2.53E-01	3.20E-01
148	singlet	-67.872012	7.36	59396	168.364	3.30E-02	4.19E-01	-4.71E-02	-6.84E-02	4.27E-01
149	singlet	-67.871813	7.37	59439	168.241	1.17E-02	-2.04E-01	-1.51E-01	1.67E-02	2.55E-01
150	singlet	-67.871533	7.38	59501	168.067	4.09E-02	-8.11E-02	-4.40E-01	-1.61E-01	4.76E-01
151	singlet	-67.871292	7.38	59554	167.917	9.35E-04	6.35E-02	-3.36E-02	-1.29E-03	7.19E-02
152	singlet	-67.871137	7.39	59588	167.821	1.52E-02	1.37E-01	-2.10E-02	-2.54E-01	2.89E-01
153	singlet	-67.870870	7.40	59646	167.657	3.72E-02	-4.59E-03	4.52E-01	-3.23E-02	4.53E-01
154	singlet	-67.870128	7.42	59809	167.201	3.70E-04	8.20E-03	-3.41E-02	2.84E-02	4.51E-02
155	singlet	-67.870009	7.42	59835	167.128	5.29E-02	4.02E-01	-1.74E-01	-3.14E-01	5.39E-01
156	singlet	-67.869754	7.43	59891	166.971	3.44E-02	6.73E-02	3.45E-01	2.56E-01	4.35E-01
157	singlet	-67.869501	7.43	59947	166.817	5.66E-03	7.18E-02	1.60E-01	-4.57E-03	1.76E-01
158	singlet	-67.869056	7.44	60044	166.545	1.73E-02	2.81E-01	1.16E-02	-1.25E-01	3.08E-01
159	singlet	-67.868898	7.45	60079	166.449	4.18E-02	-3.99E-01	-2.32E-01	1.26E-01	4.79E-01
160	singlet	-67.868602	7.46	60144	166.269	8.26E-03	8.77E-02	6.94E-03	-1.93E-01	2.12E-01
161	singlet	-67.868295	7.47	60211	166.083	4.41E-03	-8.51E-02	-1.01E-01	8.08E-02	1.55E-01
162	singlet	-67.867908	7.48	60296	165.849	1.66E-02	-8.88E-02	-2.84E-01	-4.43E-02	3.01E-01
163	singlet	-67.867318	7.49	60426	165.494	1.76E-03	7.05E-02	3.32E-02	5.92E-02	9.80E-02
164	singlet	-67.867246	7.49	60442	165.450	4.92E-04	-4.23E-02	-6.00E-03	-2.91E-02	5.17E-02
165	singlet	-67.867036	7.50	60488	165.324	8.96E-03	-1.70E-01	-4.20E-02	1.34E-01	2.20E-01
166	singlet	-67.866790	7.51	60542	165.177	8.15E-03	1.82E-01	1.05E-01	-2.20E-03	2.10E-01
167	singlet	-67.866570	7.51	60590	165.045	4.54E-03	-1.42E-01	-6.18E-02	2.30E-02	1.57E-01
168	singlet	-67.866345	7.52	60639	164.911	1.49E-02	-9.43E-02	-2.68E-01	1.46E-02	2.85E-01
169	singlet	-67.866270	7.52	60656	164.866	4.68E-02	-3.40E-01	-3.35E-01	-1.60E-01	5.04E-01
170	singlet	-67.866157	7.52	60681	164.799	1.61E-03	-3.13E-02	7.50E-02	4.63E-02	9.35E-02
171	singlet	-67.865947	7.53	60727	164.674	5.26E-03	-1.65E-01	-2.23E-02	2.59E-02	1.68E-01
172	singlet	-67.865493	7.54	60826	164.404	2.73E-02	2.66E-01	2.72E-01	5.58E-02	3.84E-01
173	singlet	-67.865002	7.55	60934	164.113	4.67E-02	-2.39E-01	4.41E-01	4.89E-03	5.02E-01
174	singlet	-67.864791	7.56	60980	163.989	1.69E-02	4.69E-02	7.65E-02	2.89E-01	3.02E-01
175	singlet	-67.864644	7.56	61013	163.902	7.65E-03	1.65E-01	-1.17E-01	1.70E-02	2.03E-01
176	singlet	-67.864219	7.58	61106	163.652	2.09E-02	-3.12E-01	-1.08E-01	-5.86E-02	3.35E-01
177	singlet	-67.863843	7.59	61189	163.431	3.31E-02	3.22E-01	-2.63E-01	-7.04E-02	4.22E-01
178	singlet	-67.863525	7.59	61258	163.245	2.78E-02	-2.26E-01	-3.14E-01	-5.51E-03	3.87E-01
179	singlet	-67.863240	7.60	61321	163.078	2.30E-02	3.28E-01	-1.12E-01	-5.25E-02	3.51E-01
180	singlet	-67.862863	7.61	61404	162.859	5.34E-03	-6.87E-03	1.23E-01	-1.15E-01	1.69E-01
181	singlet	-67.862787	7.62	61420	162.814	1.17E-02	2.34E-01	6.49E-02	5.98E-02	2.50E-01
182	singlet	-67.862206	7.63	61548	162.477	1.63E-02	8.50E-02	2.82E-01	-1.36E-02	2.95E-01
183	singlet	-67.861693	7.64	61660	162.180	7.84E-05	-5.76E-03	1.77E-02	-8.46E-03	2.04E-02
184	singlet	-67.861366	7.65	61732	161.992	1.41E-02	-2.33E-01	1.23E-01	7.36E-02	2.74E-01
185	singlet	-67.860865	7.67	61842	161.704	2.12E-02	2.37E-01	-2.31E-01	-5.58E-02	3.36E-01
186	singlet	-67.860328	7.68	61960	161.396	2.76E-02	3.62E-01	7.12E-02	-1.01E-01	3.83E-01
187	singlet	-67.860123	7.69	62005	161.279	1.60E-02	2.84E-01	-5.37E-02	3.71E-02	2.91E-01
188	singlet	-67.859819	7.70	62072	161.106	1.02E-02	1.54E-01	6.89E-02	-1.61E-01	2.33E-01
189	singlet	-67.859743	7.70	62088	161.063	4.78E-03	7.75E-02	-7.68E-02	1.15E-01	1.59E-01
190	singlet	-67.859175	7.71	62213	160.740	3.73E-03	7.20E-02	-1.00E-01	6.65E-02	1.40E-01
191	singlet	-67.859105	7.72	62228	160.700	4.97E-03	1.59E-01	-1.48E-02	2.69E-02	1.62E-01
192	singlet	-67.858915	7.72	62270	160.592	2.15E-02	2.51E-01	2.03E-01	-9.63E-02	3.37E-01
193	singlet	-67.858802	7.72	62295	160.529	3.29E-03	-2.94E-03	1.30E-01	2.10E-02	1.31E-01
194	singlet	-67.858301	7.74	62405	160.246	1.25E-02	-2.84E-02	1.11E-01	-2.30E-01	2.57E-01
195	singlet	-67.857998	7.75	62471	160.075	2.31E-03	5.15E-03	-9.61E-02	5.41E-02	1.10E-01
196	singlet	-67.857755	7.75	62525	159.939	8.86E-03	1.63E-02	2.04E-01	6.81E-02	2.16E-01
197	singlet	-67.857146	7.77	62658	159.597	7.23E-03	-1.94E-01	-7.17E-03	-1.29E-02	1.94E-01
198	singlet	-67.856695	7.78	62757	159.346	5.39E-03	-1.36E-01	9.89E-02	4.17E-03	1.68E-01
199	singlet	-67.856339	7.79	62836	159.147	2.80E-04	-2.87E-02	1.43E-02	-2.08E-02	3.83E-02
200	singlet	-67.855916	7.80	62928	158.913	3.31E-03	-6.59E-02	-7.17E-02	8.86E-02	1.31E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.12Osc. strength : 7.04E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.7124	98a	-0.8980	35.77
93a	-6.7124	99a	-0.7159	2.17
94a	-6.6966	97a	-1.1133	54.44
94a	-6.6966	98a	-0.8980	1.87
95a	-6.5616	97a	-1.1133	2.91

2 singlet∆E (eV): 4.12Osc. strength : 2.53E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.7124	97a	-1.1133	56.71
94a	-6.6966	98a	-0.8980	36.12
94a	-6.6966	99a	-0.7159	2.07
95a	-6.5616	98a	-0.8980	1.72

3 singlet∆E (eV): 4.25Osc. strength : 4.63E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-6.1185	97a	-1.1133	96.26

4 singlet∆E (eV): 4.52Osc. strength : 2.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-6.5616	97a	-1.1133	1.04
96a	-6.1185	98a	-0.8980	35.96
96a	-6.1185	99a	-0.7159	57.85

5 singlet∆E (eV): 4.61Osc. strength : 5.98E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-6.1185	98a	-0.8980	58.84
96a	-6.1185	99a	-0.7159	36.22

6 singlet∆E (eV): 4.79Osc. strength : 1.13E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.5651	97a	-1.1133	1.72
87a	-8.3994	98a	-0.8980	1.41
89a	-7.4137	99a	-0.7159	2.64
95a	-6.5616	99a	-0.7159	1.75
96a	-6.1185	100a	-0.5167	87.38

7 singlet∆E (eV): 4.84Osc. strength : 2.54E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.4137	97a	-1.1133	1.15
94a	-6.6966	97a	-1.1133	2.37
95a	-6.5616	97a	-1.1133	88.78
96a	-6.1185	98a	-0.8980	1.32

8 singlet∆E (eV): 4.92Osc. strength : 1.11E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-7.1377	100a	-0.5167	1.95
95a	-6.5616	98a	-0.8980	43.92
95a	-6.5616	99a	-0.7159	47.02

9 singlet∆E (eV): 5.00Osc. strength : 1.88E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.7124	99a	-0.7159	2.04
93a	-6.7124	100a	-0.5167	1.38
94a	-6.6966	98a	-0.8980	1.91
94a	-6.6966	99a	-0.7159	1.5
95a	-6.5616	98a	-0.8980	42.5
95a	-6.5616	99a	-0.7159	35.48
95a	-6.5616	100a	-0.5167	1.78
96a	-6.1185	100a	-0.5167	2.07
96a	-6.1185	101a	-0.2503	3.99

10 singlet∆E (eV): 5.05Osc. strength : 1.30E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.7124	99a	-0.7159	14.82
93a	-6.7124	100a	-0.5167	3.51
94a	-6.6966	99a	-0.7159	10.84
94a	-6.6966	100a	-0.5167	1.66
95a	-6.5616	100a	-0.5167	4.02
96a	-6.1185	101a	-0.2503	57.41

11 singlet∆E (eV): 5.07Osc. strength : 1.27E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.7124	98a	-0.8980	1.86
93a	-6.7124	99a	-0.7159	27.91
93a	-6.7124	100a	-0.5167	2.94
94a	-6.6966	99a	-0.7159	10.68
94a	-6.6966	100a	-0.5167	5.67
95a	-6.5616	98a	-0.8980	3.75
95a	-6.5616	99a	-0.7159	6.39
95a	-6.5616	100a	-0.5167	2.51
96a	-6.1185	101a	-0.2503	32.46

12 singlet∆E (eV): 5.10Osc. strength : 5.58E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-7.1377	99a	-0.7159	1.79
93a	-6.7124	99a	-0.7159	4.93
93a	-6.7124	100a	-0.5167	12.37
94a	-6.6966	98a	-0.8980	3.87
94a	-6.6966	99a	-0.7159	32.55
94a	-6.6966	100a	-0.5167	8.13
95a	-6.5616	100a	-0.5167	30.04

13 singlet∆E (eV): 5.15Osc. strength : 2.21E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-7.1377	99a	-0.7159	3.34
93a	-6.7124	98a	-0.8980	2.15
93a	-6.7124	99a	-0.7159	12.89
93a	-6.7124	100a	-0.5167	1.32
94a	-6.6966	99a	-0.7159	6.17
94a	-6.6966	100a	-0.5167	16.79
95a	-6.5616	100a	-0.5167	45.06
96a	-6.1185	102a	-0.1566	2.92

14 singlet∆E (eV): 5.16Osc. strength : 9.17E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-6.5616	100a	-0.5167	1.65
95a	-6.5616	104a	0.1084	2.25
96a	-6.1185	102a	-0.1566	86.95
96a	-6.1185	103a	-0.1070	1.82

15 singlet∆E (eV): 5.20Osc. strength : 5.64E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-7.0250	97a	-1.1133	74
93a	-6.7124	97a	-1.1133	5.6
93a	-6.7124	98a	-0.8980	6.11
94a	-6.6966	97a	-1.1133	5.91
94a	-6.6966	98a	-0.8980	2.03

16 singlet∆E (eV): 5.21Osc. strength : 5.18E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-6.5616	104a	0.1084	1.51
96a	-6.1185	102a	-0.1566	2.9
96a	-6.1185	103a	-0.1070	90.38

17 singlet∆E (eV): 5.26Osc. strength : 9.56E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.7124	97a	-1.1133	20.98
93a	-6.7124	98a	-0.8980	12.51
94a	-6.6966	97a	-1.1133	22.39
94a	-6.6966	98a	-0.8980	37
94a	-6.6966	99a	-0.7159	2.3
94a	-6.6966	100a	-0.5167	1.38

18 singlet∆E (eV): 5.29Osc. strength : 1.16E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-7.0250	97a	-1.1133	18.21
92a	-7.0250	98a	-0.8980	2.05
93a	-6.7124	97a	-1.1133	12.66
93a	-6.7124	98a	-0.8980	36.67
93a	-6.7124	99a	-0.7159	1.3
94a	-6.6966	97a	-1.1133	12.3
94a	-6.6966	98a	-0.8980	12.66

19 singlet∆E (eV): 5.34Osc. strength : 2.03E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.4137	98a	-0.8980	4.03
90a	-7.3115	101a	-0.2503	2.72
91a	-7.1377	97a	-1.1133	65.56
92a	-7.0250	98a	-0.8980	2.66
92a	-7.0250	99a	-0.7159	4.96
92a	-7.0250	100a	-0.5167	2.2
92a	-7.0250	101a	-0.2503	1.21
92a	-7.0250	102a	-0.1566	2.3
92a	-7.0250	103a	-0.1070	1.04
95a	-6.5616	102a	-0.1566	2.07

20 singlet∆E (eV): 5.37Osc. strength : 7.98E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-7.3115	97a	-1.1133	3.77
90a	-7.3115	101a	-0.2503	2.93
91a	-7.1377	97a	-1.1133	16.05
91a	-7.1377	98a	-0.8980	1.02
92a	-7.0250	98a	-0.8980	12.75
92a	-7.0250	99a	-0.7159	40.48
92a	-7.0250	100a	-0.5167	4.34
92a	-7.0250	102a	-0.1566	1.37
95a	-6.5616	102a	-0.1566	2.36

21 singlet∆E (eV): 5.40Osc. strength : 2.71E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-7.0250	98a	-0.8980	2.39
92a	-7.0250	99a	-0.7159	1.53
95a	-6.5616	101a	-0.2503	5.03
95a	-6.5616	102a	-0.1566	14.75
95a	-6.5616	103a	-0.1070	7.12
96a	-6.1185	104a	0.1084	62.16

22 singlet∆E (eV): 5.42Osc. strength : 1.13E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-7.3115	97a	-1.1133	3.95
90a	-7.3115	98a	-0.8980	1.29
90a	-7.3115	100a	-0.5167	1.11
90a	-7.3115	101a	-0.2503	7.56
90a	-7.3115	103a	-0.1070	2.79
91a	-7.1377	97a	-1.1133	1.35
91a	-7.1377	101a	-0.2503	3.25
91a	-7.1377	103a	-0.1070	1.95
92a	-7.0250	98a	-0.8980	19.58
92a	-7.0250	99a	-0.7159	10.1

23 singlet∆E (eV): 5.48Osc. strength : 2.83E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.4102	99a	-0.7159	1.71
90a	-7.3115	97a	-1.1133	9.3
92a	-7.0250	98a	-0.8980	48.88
92a	-7.0250	99a	-0.7159	27.3
92a	-7.0250	100a	-0.5167	2.49
95a	-6.5616	101a	-0.2503	1.05

24 singlet∆E (eV): 5.50Osc. strength : 9.80E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.4137	97a	-1.1133	31.47
90a	-7.3115	97a	-1.1133	15.33
90a	-7.3115	98a	-0.8980	2.74
91a	-7.1377	98a	-0.8980	37.5
92a	-7.0250	98a	-0.8980	1.49

25 singlet∆E (eV): 5.57Osc. strength : 1.26E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.4137	97a	-1.1133	3.01
90a	-7.3115	97a	-1.1133	20.84
90a	-7.3115	99a	-0.7159	1.02
91a	-7.1377	97a	-1.1133	1.6
91a	-7.1377	98a	-0.8980	4.22
92a	-7.0250	98a	-0.8980	5.23
92a	-7.0250	99a	-0.7159	2.45
92a	-7.0250	100a	-0.5167	11.32
93a	-6.7124	99a	-0.7159	11.35
93a	-6.7124	100a	-0.5167	1.86

26 singlet∆E (eV): 5.57Osc. strength : 2.98E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.4137	97a	-1.1133	4.95
89a	-7.4137	98a	-0.8980	1.62
89a	-7.4137	101a	-0.2503	1.61
90a	-7.3115	97a	-1.1133	32.91
91a	-7.1377	97a	-1.1133	3.69
91a	-7.1377	98a	-0.8980	5.62
92a	-7.0250	100a	-0.5167	1.33
93a	-6.7124	99a	-0.7159	4.26
94a	-6.6966	99a	-0.7159	1.36
94a	-6.6966	100a	-0.5167	7.6

27 singlet∆E (eV): 5.57Osc. strength : 3.10E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.4137	101a	-0.2503	1.28
90a	-7.3115	97a	-1.1133	3.13
90a	-7.3115	101a	-0.2503	1.32
91a	-7.1377	99a	-0.7159	1.19
92a	-7.0250	101a	-0.2503	1.96
92a	-7.0250	102a	-0.1566	1.28
93a	-6.7124	99a	-0.7159	9.69
93a	-6.7124	100a	-0.5167	1.58
94a	-6.6966	99a	-0.7159	4.99
94a	-6.6966	100a	-0.5167	17.7

Warning: Σc²_i < 50 %

28 singlet∆E (eV): 5.60Osc. strength : 9.20E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-7.3115	97a	-1.1133	1.17
92a	-7.0250	100a	-0.5167	10.21
92a	-7.0250	101a	-0.2503	1.45
93a	-6.7124	100a	-0.5167	50.76
93a	-6.7124	102a	-0.1566	1.16
94a	-6.6966	99a	-0.7159	20.97
95a	-6.5616	101a	-0.2503	1.88
95a	-6.5616	102a	-0.1566	1.03
95a	-6.5616	103a	-0.1070	1.91

29 singlet∆E (eV): 5.64Osc. strength : 2.63E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.7124	104a	0.1084	28.73
94a	-6.6966	101a	-0.2503	8.32
94a	-6.6966	102a	-0.1566	24.38
94a	-6.6966	103a	-0.1070	18.26
94a	-6.6966	104a	0.1084	1.5
94a	-6.6966	105a	0.2682	2.62
94a	-6.6966	107a	0.6456	1.32
95a	-6.5616	102a	-0.1566	2.19
95a	-6.5616	103a	-0.1070	2.65

30 singlet∆E (eV): 5.64Osc. strength : 8.52E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.4137	97a	-1.1133	5.68
90a	-7.3115	98a	-0.8980	1.56
91a	-7.1377	98a	-0.8980	5.62
91a	-7.1377	99a	-0.7159	5.18
93a	-6.7124	101a	-0.2503	6.7
93a	-6.7124	102a	-0.1566	19.68
93a	-6.7124	103a	-0.1070	15.37
93a	-6.7124	105a	0.2682	1.81
93a	-6.7124	108a	0.6990	1
94a	-6.6966	100a	-0.5167	1.31

31 singlet∆E (eV): 5.65Osc. strength : 3.83E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.4137	97a	-1.1133	19.41
90a	-7.3115	98a	-0.8980	3.68
91a	-7.1377	98a	-0.8980	19.64
91a	-7.1377	99a	-0.7159	26.76
92a	-7.0250	100a	-0.5167	1.8
93a	-6.7124	101a	-0.2503	1.58
93a	-6.7124	102a	-0.1566	4.55
93a	-6.7124	103a	-0.1070	3.75
94a	-6.6966	104a	0.1084	5.74
95a	-6.5616	100a	-0.5167	1.56

32 singlet∆E (eV): 5.70Osc. strength : 2.83E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.3155	99a	-0.7159	1.07
90a	-7.3115	99a	-0.7159	3.35
92a	-7.0250	99a	-0.7159	3.6
92a	-7.0250	100a	-0.5167	39.88
93a	-6.7124	99a	-0.7159	4.37
93a	-6.7124	100a	-0.5167	16.62
94a	-6.6966	99a	-0.7159	2
94a	-6.6966	100a	-0.5167	12.85
95a	-6.5616	102a	-0.1566	4.49
95a	-6.5616	103a	-0.1070	2.07

33 singlet∆E (eV): 5.73Osc. strength : 2.03E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.4137	97a	-1.1133	18.87
89a	-7.4137	100a	-0.5167	1.14
91a	-7.1377	98a	-0.8980	17.3
91a	-7.1377	99a	-0.7159	47.08
91a	-7.1377	100a	-0.5167	1.05
95a	-6.5616	100a	-0.5167	1.62
95a	-6.5616	102a	-0.1566	1.3

34 singlet∆E (eV): 5.74Osc. strength : 9.44E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.4137	102a	-0.1566	1.18
89a	-7.4137	103a	-0.1070	1.18
91a	-7.1377	99a	-0.7159	4.38
92a	-7.0250	100a	-0.5167	1.3
92a	-7.0250	101a	-0.2503	1.62
92a	-7.0250	102a	-0.1566	4.86
92a	-7.0250	103a	-0.1070	3.57
94a	-6.6966	102a	-0.1566	2.48
95a	-6.5616	102a	-0.1566	33.48
95a	-6.5616	103a	-0.1070	2.69

35 singlet∆E (eV): 5.76Osc. strength : 3.21E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.4137	102a	-0.1566	1.24
92a	-7.0250	102a	-0.1566	4.31
92a	-7.0250	103a	-0.1070	1.98
95a	-6.5616	102a	-0.1566	8.43
95a	-6.5616	103a	-0.1070	12.8
96a	-6.1185	105a	0.2682	35.49
96a	-6.1185	106a	0.3808	23.76

36 singlet∆E (eV): 5.77Osc. strength : 7.18E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.4137	97a	-1.1133	5.08
89a	-7.4137	98a	-0.8980	2.08
90a	-7.3115	98a	-0.8980	41.95
90a	-7.3115	99a	-0.7159	9.23
91a	-7.1377	102a	-0.1566	1.14
92a	-7.0250	100a	-0.5167	2.38
95a	-6.5616	103a	-0.1070	2.77
95a	-6.5616	104a	0.1084	3.47
96a	-6.1185	105a	0.2682	10.54
96a	-6.1185	106a	0.3808	7.03

37 singlet∆E (eV): 5.78Osc. strength : 1.59E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.4137	97a	-1.1133	1.28
89a	-7.4137	98a	-0.8980	3.81
90a	-7.3115	98a	-0.8980	21.81
90a	-7.3115	99a	-0.7159	4.39
91a	-7.1377	102a	-0.1566	1.15
91a	-7.1377	103a	-0.1070	1.67
92a	-7.0250	100a	-0.5167	1.19
95a	-6.5616	104a	0.1084	9.44
96a	-6.1185	105a	0.2682	19.19
96a	-6.1185	106a	0.3808	21.76

38 singlet∆E (eV): 5.80Osc. strength : 2.48E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-7.3115	98a	-0.8980	4.15
94a	-6.6966	103a	-0.1070	1.94
95a	-6.5616	101a	-0.2503	1.41
95a	-6.5616	102a	-0.1566	12.35
95a	-6.5616	103a	-0.1070	43.02
96a	-6.1185	104a	0.1084	20.33
96a	-6.1185	105a	0.2682	3.2
96a	-6.1185	106a	0.3808	5.17

39 singlet∆E (eV): 5.83Osc. strength : 3.69E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.4137	98a	-0.8980	66.94
90a	-7.3115	97a	-1.1133	5.25
90a	-7.3115	98a	-0.8980	1.13
90a	-7.3115	99a	-0.7159	9.92
91a	-7.1377	97a	-1.1133	2.96
95a	-6.5616	98a	-0.8980	1.12
95a	-6.5616	104a	0.1084	1.05
96a	-6.1185	105a	0.2682	1.99
96a	-6.1185	106a	0.3808	2.22

40 singlet∆E (eV): 5.86Osc. strength : 2.26E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.4137	97a	-1.1133	1.85
89a	-7.4137	98a	-0.8980	9.85
89a	-7.4137	100a	-0.5167	1.09
90a	-7.3115	98a	-0.8980	13.14
90a	-7.3115	99a	-0.7159	60.51
90a	-7.3115	100a	-0.5167	1.44
91a	-7.1377	100a	-0.5167	2.5
92a	-7.0250	100a	-0.5167	1.84

41 singlet∆E (eV): 5.90Osc. strength : 9.51E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-7.1377	100a	-0.5167	2.56
91a	-7.1377	102a	-0.1566	3.82
91a	-7.1377	103a	-0.1070	2.92
94a	-6.6966	104a	0.1084	1.43
95a	-6.5616	104a	0.1084	34.35
96a	-6.1185	105a	0.2682	11.44
96a	-6.1185	106a	0.3808	12.88
96a	-6.1185	107a	0.6456	10.28
96a	-6.1185	108a	0.6990	6.17
96a	-6.1185	110a	0.8350	1.77

42 singlet∆E (eV): 5.93Osc. strength : 6.56E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.5651	97a	-1.1133	2.27
87a	-8.3994	98a	-0.8980	1.68
89a	-7.4137	98a	-0.8980	2.23
90a	-7.3115	99a	-0.7159	1.8
90a	-7.3115	100a	-0.5167	6.88
91a	-7.1377	100a	-0.5167	61.45
93a	-6.7124	101a	-0.2503	5.54
94a	-6.6966	101a	-0.2503	6.35

43 singlet∆E (eV): 5.94Osc. strength : 3.27E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.3155	97a	-1.1133	1.89
88a	-8.3155	99a	-0.7159	2.38
88a	-8.3155	100a	-0.5167	2.03
89a	-7.4137	99a	-0.7159	3.03
91a	-7.1377	100a	-0.5167	8.18
93a	-6.7124	101a	-0.2503	11.63
94a	-6.6966	101a	-0.2503	49.35
94a	-6.6966	102a	-0.1566	3.27
94a	-6.6966	103a	-0.1070	2.18
95a	-6.5616	101a	-0.2503	1.15

44 singlet∆E (eV): 5.96Osc. strength : 2.65E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.4102	99a	-0.7159	1.11
87a	-8.3994	98a	-0.8980	1.01
88a	-8.3155	97a	-1.1133	9.85
88a	-8.3155	99a	-0.7159	16.81
88a	-8.3155	100a	-0.5167	15.72
89a	-7.4137	99a	-0.7159	23.29
89a	-7.4137	100a	-0.5167	1.1
90a	-7.3115	98a	-0.8980	1.04
91a	-7.1377	100a	-0.5167	2.51
92a	-7.0250	100a	-0.5167	1.29

45 singlet∆E (eV): 5.98Osc. strength : 1.89E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.4137	99a	-0.7159	6.19
93a	-6.7124	101a	-0.2503	55.45
93a	-6.7124	102a	-0.1566	3.52
93a	-6.7124	103a	-0.1070	1.88
94a	-6.6966	101a	-0.2503	25.31
94a	-6.6966	102a	-0.1566	1.37

46 singlet∆E (eV): 6.00Osc. strength : 7.81E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.5651	97a	-1.1133	3.68
86a	-8.4102	99a	-0.7159	1.19
87a	-8.3994	98a	-0.8980	2.39
88a	-8.3155	97a	-1.1133	3.64
88a	-8.3155	99a	-0.7159	12.09
88a	-8.3155	100a	-0.5167	12.69
89a	-7.4137	99a	-0.7159	45.9
89a	-7.4137	100a	-0.5167	1.88
90a	-7.3115	100a	-0.5167	1.06
91a	-7.1377	100a	-0.5167	1.27

47 singlet∆E (eV): 6.06Osc. strength : 7.79E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.4102	99a	-0.7159	1.78
89a	-7.4137	99a	-0.7159	1.11
89a	-7.4137	100a	-0.5167	2.41
90a	-7.3115	100a	-0.5167	14.82
92a	-7.0250	101a	-0.2503	11.77
92a	-7.0250	102a	-0.1566	3.39
92a	-7.0250	103a	-0.1070	1.22
92a	-7.0250	105a	0.2682	1.44
93a	-6.7124	102a	-0.1566	2.26
94a	-6.6966	102a	-0.1566	21.13

48 singlet∆E (eV): 6.07Osc. strength : 1.83E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.4102	99a	-0.7159	1.5
90a	-7.3115	100a	-0.5167	3.06
92a	-7.0250	102a	-0.1566	2.74
94a	-6.6966	102a	-0.1566	23.68
94a	-6.6966	103a	-0.1070	29.72
95a	-6.5616	104a	0.1084	2.55
95a	-6.5616	105a	0.2682	8.65
95a	-6.5616	106a	0.3808	1.42
96a	-6.1185	107a	0.6456	13.45

49 singlet∆E (eV): 6.07Osc. strength : 1.32E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.5651	97a	-1.1133	1.1
86a	-8.4102	97a	-1.1133	4.28
86a	-8.4102	99a	-0.7159	16.17
86a	-8.4102	100a	-0.5167	4.82
88a	-8.3155	99a	-0.7159	1.55
89a	-7.4137	100a	-0.5167	2.14
90a	-7.3115	100a	-0.5167	17.24
92a	-7.0250	100a	-0.5167	1.96
94a	-6.6966	102a	-0.1566	1.48
94a	-6.6966	103a	-0.1070	2.13

50 singlet∆E (eV): 6.08Osc. strength : 2.71E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.4102	97a	-1.1133	5.65
86a	-8.4102	99a	-0.7159	19.88
86a	-8.4102	100a	-0.5167	6.72
87a	-8.3994	98a	-0.8980	1.02
88a	-8.3155	97a	-1.1133	2.11
88a	-8.3155	99a	-0.7159	3.08
90a	-7.3115	100a	-0.5167	35.92
91a	-7.1377	100a	-0.5167	4.69
92a	-7.0250	99a	-0.7159	2.79
92a	-7.0250	102a	-0.1566	1.42

51 singlet∆E (eV): 6.09Osc. strength : 2.16E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.4102	99a	-0.7159	1.63
90a	-7.3115	100a	-0.5167	2.77
92a	-7.0250	101a	-0.2503	2.78
92a	-7.0250	103a	-0.1070	1.17
93a	-6.7124	102a	-0.1566	39.49
93a	-6.7124	103a	-0.1070	33.97
95a	-6.5616	106a	0.3808	3
96a	-6.1185	107a	0.6456	3.62
96a	-6.1185	109a	0.7771	2.19

52 singlet∆E (eV): 6.10Osc. strength : 7.18E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.4102	97a	-1.1133	1.02
86a	-8.4102	99a	-0.7159	5.44
86a	-8.4102	100a	-0.5167	1.65
91a	-7.1377	104a	0.1084	1.87
92a	-7.0250	101a	-0.2503	4.81
92a	-7.0250	102a	-0.1566	9
92a	-7.0250	103a	-0.1070	4.06
92a	-7.0250	105a	0.2682	3.76
93a	-6.7124	102a	-0.1566	6.37
93a	-6.7124	103a	-0.1070	11.84

Warning: Σc²_i < 50 %

53 singlet∆E (eV): 6.13Osc. strength : 1.70E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.5651	98a	-0.8980	1.31
87a	-8.3994	97a	-1.1133	5.23
88a	-8.3155	99a	-0.7159	1.68
89a	-7.4137	100a	-0.5167	51.87
90a	-7.3115	99a	-0.7159	1.37
90a	-7.3115	100a	-0.5167	5.67
90a	-7.3115	102a	-0.1566	1.17
91a	-7.1377	99a	-0.7159	1.57
91a	-7.1377	104a	0.1084	1.01
92a	-7.0250	100a	-0.5167	1.2

54 singlet∆E (eV): 6.14Osc. strength : 7.74E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-8.3994	97a	-1.1133	1.19
89a	-7.4137	100a	-0.5167	16.92
89a	-7.4137	101a	-0.2503	2.48
89a	-7.4137	103a	-0.1070	1.99
90a	-7.3115	102a	-0.1566	2.25
91a	-7.1377	101a	-0.2503	1.66
91a	-7.1377	102a	-0.1566	1.06
91a	-7.1377	104a	0.1084	2.89
92a	-7.0250	101a	-0.2503	7.71
92a	-7.0250	102a	-0.1566	7.29

Warning: Σc²_i < 50 %

55 singlet∆E (eV): 6.18Osc. strength : 1.81E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.3155	97a	-1.1133	3.35
88a	-8.3155	98a	-0.8980	2.53
89a	-7.4137	100a	-0.5167	1.23
91a	-7.1377	102a	-0.1566	1
91a	-7.1377	104a	0.1084	1.17
92a	-7.0250	101a	-0.2503	1.17
95a	-6.5616	104a	0.1084	13.95
95a	-6.5616	105a	0.2682	1.08
95a	-6.5616	106a	0.3808	2.47
95a	-6.5616	107a	0.6456	2.08

Warning: Σc²_i < 50 %

56 singlet∆E (eV): 6.20Osc. strength : 2.53E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.3155	97a	-1.1133	10.51
88a	-8.3155	98a	-0.8980	6.27
88a	-8.3155	100a	-0.5167	2.1
89a	-7.4137	100a	-0.5167	1.05
89a	-7.4137	102a	-0.1566	1.27
90a	-7.3115	102a	-0.1566	1.84
90a	-7.3115	103a	-0.1070	2.33
91a	-7.1377	101a	-0.2503	5.94
91a	-7.1377	102a	-0.1566	3.68
91a	-7.1377	103a	-0.1070	1.29

Warning: Σc²_i < 50 %

57 singlet∆E (eV): 6.21Osc. strength : 1.05E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.5651	97a	-1.1133	1.45
86a	-8.4102	97a	-1.1133	1.39
86a	-8.4102	98a	-0.8980	1.18
86a	-8.4102	99a	-0.7159	1.05
88a	-8.3155	97a	-1.1133	30.28
88a	-8.3155	98a	-0.8980	20.37
88a	-8.3155	99a	-0.7159	3.1
88a	-8.3155	100a	-0.5167	6.42
91a	-7.1377	101a	-0.2503	2.26
91a	-7.1377	102a	-0.1566	1.45

58 singlet∆E (eV): 6.23Osc. strength : 1.83E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.4102	97a	-1.1133	1.66
91a	-7.1377	101a	-0.2503	1.11
91a	-7.1377	102a	-0.1566	1.93
95a	-6.5616	106a	0.3808	6.66
95a	-6.5616	107a	0.6456	2.49
95a	-6.5616	108a	0.6990	1.96
95a	-6.5616	110a	0.8350	1.75
95a	-6.5616	111a	0.9338	3.67
95a	-6.5616	112a	0.9912	2.13
95a	-6.5616	114a	1.2338	1.05

Warning: Σc²_i < 50 %

59 singlet∆E (eV): 6.24Osc. strength : 7.19E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.7124	102a	-0.1566	3.94
93a	-6.7124	103a	-0.1070	7.43
93a	-6.7124	104a	0.1084	17
93a	-6.7124	107a	0.6456	2.19
93a	-6.7124	109a	0.7771	1.04
94a	-6.6966	102a	-0.1566	9.12
94a	-6.6966	103a	-0.1070	16.85
94a	-6.6966	104a	0.1084	19.02
94a	-6.6966	105a	0.2682	1.04
94a	-6.6966	107a	0.6456	4.5

60 singlet∆E (eV): 6.25Osc. strength : 1.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-7.1377	101a	-0.2503	1.43
92a	-7.0250	102a	-0.1566	1.4
92a	-7.0250	103a	-0.1070	4.61
92a	-7.0250	105a	0.2682	2.43
93a	-6.7124	102a	-0.1566	7.64
93a	-6.7124	103a	-0.1070	13.62
93a	-6.7124	104a	0.1084	16.71
93a	-6.7124	106a	0.3808	1.16
93a	-6.7124	107a	0.6456	1.29
93a	-6.7124	108a	0.6990	4.46

61 singlet∆E (eV): 6.26Osc. strength : 1.40E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.4137	104a	0.1084	3.03
90a	-7.3115	101a	-0.2503	1.52
90a	-7.3115	105a	0.2682	1.15
91a	-7.1377	101a	-0.2503	16.89
91a	-7.1377	102a	-0.1566	14.85
91a	-7.1377	103a	-0.1070	9.37
92a	-7.0250	102a	-0.1566	2.77
92a	-7.0250	103a	-0.1070	1.23
94a	-6.6966	104a	0.1084	2.53
95a	-6.5616	104a	0.1084	5.84

62 singlet∆E (eV): 6.27Osc. strength : 1.28E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.4102	97a	-1.1133	2.73
88a	-8.3155	98a	-0.8980	1.56
91a	-7.1377	102a	-0.1566	3.77
91a	-7.1377	103a	-0.1070	2.44
95a	-6.5616	106a	0.3808	2.32
95a	-6.5616	109a	0.7771	1.4
95a	-6.5616	111a	0.9338	5.16
96a	-6.1185	107a	0.6456	4.87
96a	-6.1185	111a	0.9338	4.1
96a	-6.1185	112a	0.9912	21.05

Warning: Σc²_i < 50 %

63 singlet∆E (eV): 6.30Osc. strength : 6.19E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.4102	97a	-1.1133	46.5
86a	-8.4102	98a	-0.8980	19.72
86a	-8.4102	99a	-0.7159	6.73
86a	-8.4102	100a	-0.5167	3.67
88a	-8.3155	97a	-1.1133	3.11
88a	-8.3155	98a	-0.8980	4.2
96a	-6.1185	110a	0.8350	1.49
96a	-6.1185	112a	0.9912	1.45
96a	-6.1185	113a	1.0208	2.02

64 singlet∆E (eV): 6.32Osc. strength : 7.64E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.4137	101a	-0.2503	3.16
89a	-7.4137	102a	-0.1566	6
89a	-7.4137	103a	-0.1070	4.13
90a	-7.3115	101a	-0.2503	15.93
90a	-7.3115	103a	-0.1070	1.5
90a	-7.3115	104a	0.1084	1.7
91a	-7.1377	101a	-0.2503	14.96
91a	-7.1377	102a	-0.1566	2.3
91a	-7.1377	103a	-0.1070	2.4
91a	-7.1377	104a	0.1084	9.12

65 singlet∆E (eV): 6.33Osc. strength : 1.15E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-7.3115	101a	-0.2503	3.09
91a	-7.1377	101a	-0.2503	5.59
91a	-7.1377	102a	-0.1566	3.7
92a	-7.0250	102a	-0.1566	3.7
92a	-7.0250	103a	-0.1070	10.68
94a	-6.6966	104a	0.1084	1.53
95a	-6.5616	105a	0.2682	28.65
95a	-6.5616	106a	0.3808	2.96
96a	-6.1185	107a	0.6456	4.62
96a	-6.1185	108a	0.6990	4.82

66 singlet∆E (eV): 6.34Osc. strength : 1.91E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.4137	101a	-0.2503	1.85
89a	-7.4137	102a	-0.1566	1.66
90a	-7.3115	101a	-0.2503	4.82
90a	-7.3115	102a	-0.1566	2.72
90a	-7.3115	103a	-0.1070	1.54
91a	-7.1377	101a	-0.2503	15.05
91a	-7.1377	102a	-0.1566	1.6
91a	-7.1377	103a	-0.1070	3.03
91a	-7.1377	104a	0.1084	1.34
92a	-7.0250	103a	-0.1070	1.41

Warning: Σc²_i < 50 %

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

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.4137	101a	-0.2503	1.25
90a	-7.3115	101a	-0.2503	1.37
90a	-7.3115	102a	-0.1566	2.44
91a	-7.1377	101a	-0.2503	7.21
91a	-7.1377	102a	-0.1566	9.43
91a	-7.1377	103a	-0.1070	4.93
92a	-7.0250	102a	-0.1566	2.63
94a	-6.6966	111a	0.9338	1.3
95a	-6.5616	104a	0.1084	1.31
95a	-6.5616	105a	0.2682	12.34

Warning: Σc²_i < 50 %

68 singlet∆E (eV): 6.35Osc. strength : 4.97E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-8.3994	97a	-1.1133	1.27
90a	-7.3115	102a	-0.1566	1.08
90a	-7.3115	103a	-0.1070	2.15
90a	-7.3115	105a	0.2682	1.56
91a	-7.1377	102a	-0.1566	1.44
91a	-7.1377	103a	-0.1070	2.94
91a	-7.1377	105a	0.2682	2.2
93a	-6.7124	107a	0.6456	1.11
94a	-6.6966	104a	0.1084	1.64
94a	-6.6966	105a	0.2682	1.58

Warning: Σc²_i < 50 %

69 singlet∆E (eV): 6.37Osc. strength : 1.10E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.4137	101a	-0.2503	3.63
89a	-7.4137	102a	-0.1566	2.62
89a	-7.4137	103a	-0.1070	1.69
91a	-7.1377	102a	-0.1566	2.62
91a	-7.1377	103a	-0.1070	1.4
91a	-7.1377	104a	0.1084	3.1
93a	-6.7124	106a	0.3808	3.11
93a	-6.7124	107a	0.6456	4.34
93a	-6.7124	108a	0.6990	2.33
93a	-6.7124	109a	0.7771	1.26

Warning: Σc²_i < 50 %

70 singlet∆E (eV): 6.38Osc. strength : 7.19E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-7.3115	102a	-0.1566	1.34
93a	-6.7124	104a	0.1084	8.63
93a	-6.7124	105a	0.2682	5.24
93a	-6.7124	106a	0.3808	7.04
93a	-6.7124	107a	0.6456	1.8
93a	-6.7124	109a	0.7771	2.97
93a	-6.7124	110a	0.8350	1.02
93a	-6.7124	111a	0.9338	9.48
93a	-6.7124	112a	0.9912	2.05
94a	-6.6966	104a	0.1084	2.88

Warning: Σc²_i < 50 %

71 singlet∆E (eV): 6.39Osc. strength : 1.57E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-8.3994	97a	-1.1133	1.19
89a	-7.4137	101a	-0.2503	2.89
89a	-7.4137	102a	-0.1566	2.08
90a	-7.3115	105a	0.2682	1.03
91a	-7.1377	104a	0.1084	1.62
92a	-7.0250	102a	-0.1566	1.79
92a	-7.0250	103a	-0.1070	1.17
93a	-6.7124	104a	0.1084	2.61
93a	-6.7124	105a	0.2682	1.43
93a	-6.7124	106a	0.3808	5.42

Warning: Σc²_i < 50 %

72 singlet∆E (eV): 6.41Osc. strength : 1.80E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-8.3994	97a	-1.1133	1.82
89a	-7.4137	102a	-0.1566	1.66
89a	-7.4137	103a	-0.1070	2.37
89a	-7.4137	104a	0.1084	2.04
90a	-7.3115	101a	-0.2503	5.31
90a	-7.3115	102a	-0.1566	23.28
90a	-7.3115	103a	-0.1070	12.66
90a	-7.3115	105a	0.2682	5.79
91a	-7.1377	101a	-0.2503	1.08
91a	-7.1377	105a	0.2682	6.95

73 singlet∆E (eV): 6.42Osc. strength : 2.30E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-8.3994	97a	-1.1133	1.6
93a	-6.7124	104a	0.1084	1.8
93a	-6.7124	105a	0.2682	21.92
93a	-6.7124	106a	0.3808	5.33
93a	-6.7124	107a	0.6456	2.21
93a	-6.7124	108a	0.6990	7.29
93a	-6.7124	111a	0.9338	6.53
93a	-6.7124	112a	0.9912	3.82
94a	-6.6966	105a	0.2682	19.06
94a	-6.6966	106a	0.3808	3.79

74 singlet∆E (eV): 6.43Osc. strength : 3.42E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-8.3994	97a	-1.1133	2.33
89a	-7.4137	101a	-0.2503	3.08
89a	-7.4137	102a	-0.1566	1.91
90a	-7.3115	102a	-0.1566	6.25
90a	-7.3115	103a	-0.1070	6.65
91a	-7.1377	102a	-0.1566	22.65
91a	-7.1377	103a	-0.1070	35.26
92a	-7.0250	101a	-0.2503	1.88
92a	-7.0250	102a	-0.1566	1.38
93a	-6.7124	105a	0.2682	1.92

75 singlet∆E (eV): 6.44Osc. strength : 7.74E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.5651	98a	-0.8980	1.47
87a	-8.3994	97a	-1.1133	20.32
89a	-7.4137	100a	-0.5167	2.31
90a	-7.3115	103a	-0.1070	2.74
91a	-7.1377	102a	-0.1566	3.63
91a	-7.1377	103a	-0.1070	6.08
93a	-6.7124	105a	0.2682	5.88
93a	-6.7124	106a	0.3808	7.33
93a	-6.7124	109a	0.7771	2.36
93a	-6.7124	111a	0.9338	3.44

76 singlet∆E (eV): 6.45Osc. strength : 4.64E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.5651	98a	-0.8980	2.52
87a	-8.3994	97a	-1.1133	32.44
89a	-7.4137	100a	-0.5167	5.51
89a	-7.4137	101a	-0.2503	5.03
90a	-7.3115	101a	-0.2503	1.23
90a	-7.3115	102a	-0.1566	1.44
93a	-6.7124	106a	0.3808	3.08
93a	-6.7124	109a	0.7771	1.5
93a	-6.7124	112a	0.9912	1.42
94a	-6.6966	105a	0.2682	4.72

77 singlet∆E (eV): 6.46Osc. strength : 2.54E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-8.3994	97a	-1.1133	4.71
89a	-7.4137	101a	-0.2503	59.29
89a	-7.4137	102a	-0.1566	5.25
89a	-7.4137	103a	-0.1070	3.97
90a	-7.3115	101a	-0.2503	4.44
90a	-7.3115	102a	-0.1566	3.27
91a	-7.1377	101a	-0.2503	1.25
91a	-7.1377	104a	0.1084	1.79
94a	-6.6966	106a	0.3808	1.92
95a	-6.5616	101a	-0.2503	2.92

78 singlet∆E (eV): 6.50Osc. strength : 1.08E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-7.0250	104a	0.1084	3.48
93a	-6.7124	104a	0.1084	2.74
93a	-6.7124	105a	0.2682	2.26
93a	-6.7124	109a	0.7771	2.26
93a	-6.7124	111a	0.9338	4.21
94a	-6.6966	105a	0.2682	35.65
94a	-6.6966	106a	0.3808	30.64
94a	-6.6966	108a	0.6990	2.47
94a	-6.6966	110a	0.8350	2.9

79 singlet∆E (eV): 6.51Osc. strength : 2.07E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-7.0250	104a	0.1084	6
92a	-7.0250	105a	0.2682	2.11
93a	-6.7124	105a	0.2682	27.49
93a	-6.7124	106a	0.3808	32.09
93a	-6.7124	110a	0.8350	3.67
93a	-6.7124	112a	0.9912	1.14
93a	-6.7124	114a	1.2338	1.68
94a	-6.6966	104a	0.1084	2.74
94a	-6.6966	109a	0.7771	2.4
94a	-6.6966	111a	0.9338	4.24

80 singlet∆E (eV): 6.52Osc. strength : 1.00E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-7.3115	103a	-0.1070	1.71
92a	-7.0250	104a	0.1084	45.25
92a	-7.0250	105a	0.2682	16.21
92a	-7.0250	108a	0.6990	1.62
93a	-6.7124	105a	0.2682	1.39
93a	-6.7124	106a	0.3808	1.22
94a	-6.6966	105a	0.2682	1.48
94a	-6.6966	106a	0.3808	1.33
95a	-6.5616	107a	0.6456	8.13
95a	-6.5616	108a	0.6990	3.48

81 singlet∆E (eV): 6.56Osc. strength : 1.87E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.4137	103a	-0.1070	3.58
90a	-7.3115	103a	-0.1070	3.81
91a	-7.1377	103a	-0.1070	1.8
91a	-7.1377	104a	0.1084	1.2
91a	-7.1377	105a	0.2682	1.74
91a	-7.1377	106a	0.3808	5.92
92a	-7.0250	105a	0.2682	8.58
92a	-7.0250	106a	0.3808	1.14
95a	-6.5616	107a	0.6456	14.05
95a	-6.5616	108a	0.6990	1.37

Warning: Σc²_i < 50 %

82 singlet∆E (eV): 6.56Osc. strength : 5.44E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-7.0250	102a	-0.1566	3.09
92a	-7.0250	103a	-0.1070	1.27
92a	-7.0250	104a	0.1084	23.84
92a	-7.0250	105a	0.2682	36.19
92a	-7.0250	106a	0.3808	1.51
92a	-7.0250	107a	0.6456	1.31
93a	-6.7124	105a	0.2682	3.93
93a	-6.7124	106a	0.3808	2.66
93a	-6.7124	110a	0.8350	1.1
94a	-6.6966	106a	0.3808	1.04

83 singlet∆E (eV): 6.57Osc. strength : 1.61E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.4137	102a	-0.1566	40.59
89a	-7.4137	103a	-0.1070	30.29
90a	-7.3115	102a	-0.1566	4.3
90a	-7.3115	103a	-0.1070	8.42
95a	-6.5616	102a	-0.1566	2.33
95a	-6.5616	103a	-0.1070	1.68
95a	-6.5616	107a	0.6456	2.03

84 singlet∆E (eV): 6.63Osc. strength : 7.43E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.5651	97a	-1.1133	2.3
87a	-8.3994	97a	-1.1133	1.3
89a	-7.4137	103a	-0.1070	1.53
90a	-7.3115	102a	-0.1566	1.03
91a	-7.1377	104a	0.1084	1.61
92a	-7.0250	104a	0.1084	2.95
92a	-7.0250	105a	0.2682	5.65
94a	-6.6966	106a	0.3808	1.05
95a	-6.5616	107a	0.6456	13.78
95a	-6.5616	108a	0.6990	12.91

Warning: Σc²_i < 50 %

85 singlet∆E (eV): 6.65Osc. strength : 3.35E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.3155	97a	-1.1133	2.34
88a	-8.3155	98a	-0.8980	6.45
89a	-7.4137	102a	-0.1566	4.81
89a	-7.4137	103a	-0.1070	5.08
95a	-6.5616	107a	0.6456	14.69
95a	-6.5616	108a	0.6990	24.69
95a	-6.5616	109a	0.7771	10.87
95a	-6.5616	112a	0.9912	4.12
95a	-6.5616	113a	1.0208	3.86
96a	-6.1185	111a	0.9338	1.71

86 singlet∆E (eV): 6.66Osc. strength : 2.93E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.4102	97a	-1.1133	6.27
86a	-8.4102	98a	-0.8980	1.71
88a	-8.3155	97a	-1.1133	21.15
88a	-8.3155	98a	-0.8980	50.29
88a	-8.3155	100a	-0.5167	4.75
89a	-7.4137	103a	-0.1070	1.01
95a	-6.5616	107a	0.6456	1.61
95a	-6.5616	108a	0.6990	4.81

87 singlet∆E (eV): 6.69Osc. strength : 8.93E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.5651	97a	-1.1133	2.26
87a	-8.3994	98a	-0.8980	2.2
89a	-7.4137	102a	-0.1566	1.27
89a	-7.4137	103a	-0.1070	9.59
90a	-7.3115	102a	-0.1566	1.02
90a	-7.3115	104a	0.1084	3.04
91a	-7.1377	104a	0.1084	20.11
91a	-7.1377	105a	0.2682	2.29
92a	-7.0250	106a	0.3808	7.66
94a	-6.6966	106a	0.3808	1.12

88 singlet∆E (eV): 6.71Osc. strength : 4.37E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.4137	102a	-0.1566	5.3
89a	-7.4137	103a	-0.1070	3.71
90a	-7.3115	104a	0.1084	3.44
91a	-7.1377	103a	-0.1070	1.59
91a	-7.1377	104a	0.1084	28.37
92a	-7.0250	106a	0.3808	7.77
95a	-6.5616	107a	0.6456	2.46
95a	-6.5616	108a	0.6990	2.88
95a	-6.5616	110a	0.8350	5.7
95a	-6.5616	113a	1.0208	5.83

89 singlet∆E (eV): 6.73Osc. strength : 1.30E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.5651	97a	-1.1133	2.72
86a	-8.4102	97a	-1.1133	4.65
86a	-8.4102	98a	-0.8980	15.4
86a	-8.4102	100a	-0.5167	1.82
87a	-8.3994	98a	-0.8980	2.14
92a	-7.0250	104a	0.1084	1.66
92a	-7.0250	105a	0.2682	1.33
92a	-7.0250	106a	0.3808	21.7
92a	-7.0250	110a	0.8350	1.29
93a	-6.7124	106a	0.3808	1.22

90 singlet∆E (eV): 6.74Osc. strength : 1.46E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.4102	97a	-1.1133	11.75
86a	-8.4102	98a	-0.8980	41.76
86a	-8.4102	100a	-0.5167	4.16
88a	-8.3155	97a	-1.1133	1.2
88a	-8.3155	100a	-0.5167	1.02
92a	-7.0250	106a	0.3808	7.21
93a	-6.7124	105a	0.2682	1.43
94a	-6.6966	107a	0.6456	1.46
95a	-6.5616	107a	0.6456	2.39
95a	-6.5616	109a	0.7771	1.05

91 singlet∆E (eV): 6.75Osc. strength : 6.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.5651	97a	-1.1133	1.59
86a	-8.4102	97a	-1.1133	1.12
86a	-8.4102	98a	-0.8980	3.19
90a	-7.3115	102a	-0.1566	1.71
91a	-7.1377	105a	0.2682	2.47
92a	-7.0250	106a	0.3808	13.42
95a	-6.5616	107a	0.6456	2.57
95a	-6.5616	108a	0.6990	5.68
95a	-6.5616	109a	0.7771	4.5
95a	-6.5616	112a	0.9912	5.48

Warning: Σc²_i < 50 %

92 singlet∆E (eV): 6.76Osc. strength : 3.79E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.5651	97a	-1.1133	12.41
86a	-8.4102	97a	-1.1133	1.96
86a	-8.4102	98a	-0.8980	5.8
87a	-8.3994	98a	-0.8980	9.5
87a	-8.3994	99a	-0.7159	4.88
88a	-8.3155	97a	-1.1133	1.52
89a	-7.4137	99a	-0.7159	2.68
89a	-7.4137	102a	-0.1566	1.36
89a	-7.4137	103a	-0.1070	1.05
89a	-7.4137	104a	0.1084	1.59

Warning: Σc²_i < 50 %

93 singlet∆E (eV): 6.77Osc. strength : 2.03E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-8.3994	99a	-0.7159	1.02
89a	-7.4137	102a	-0.1566	1.83
89a	-7.4137	103a	-0.1070	4.22
90a	-7.3115	101a	-0.2503	6.96
90a	-7.3115	103a	-0.1070	12.82
90a	-7.3115	106a	0.3808	6.8
90a	-7.3115	110a	0.8350	1.22
90a	-7.3115	114a	1.2338	1.23
91a	-7.1377	101a	-0.2503	1.47
91a	-7.1377	103a	-0.1070	1.02

Warning: Σc²_i < 50 %

94 singlet∆E (eV): 6.78Osc. strength : 1.53E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.5651	97a	-1.1133	1.98
89a	-7.4137	103a	-0.1070	1.25
89a	-7.4137	104a	0.1084	1.46
90a	-7.3115	102a	-0.1566	6.48
90a	-7.3115	103a	-0.1070	3.45
90a	-7.3115	104a	0.1084	5.91
90a	-7.3115	105a	0.2682	14.29
90a	-7.3115	106a	0.3808	1.14
91a	-7.1377	105a	0.2682	17.38
93a	-6.7124	105a	0.2682	1.06

95 singlet∆E (eV): 6.78Osc. strength : 1.66E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.5651	97a	-1.1133	7.98
90a	-7.3115	101a	-0.2503	2.01
90a	-7.3115	102a	-0.1566	1.11
90a	-7.3115	103a	-0.1070	1.15
90a	-7.3115	105a	0.2682	2.56
91a	-7.1377	105a	0.2682	11.2
92a	-7.0250	106a	0.3808	6.22
93a	-6.7124	105a	0.2682	2.15
93a	-6.7124	106a	0.3808	4.19
93a	-6.7124	108a	0.6990	1.26

Warning: Σc²_i < 50 %

96 singlet∆E (eV): 6.79Osc. strength : 8.94E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.5651	97a	-1.1133	9.73
87a	-8.3994	98a	-0.8980	5.14
87a	-8.3994	99a	-0.7159	11.27
90a	-7.3115	102a	-0.1566	1.9
90a	-7.3115	103a	-0.1070	1.49
90a	-7.3115	104a	0.1084	1.46
90a	-7.3115	105a	0.2682	2.93
91a	-7.1377	105a	0.2682	2.38
93a	-6.7124	107a	0.6456	16.12
93a	-6.7124	109a	0.7771	2.38

97 singlet∆E (eV): 6.81Osc. strength : 4.89E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.5651	97a	-1.1133	2.9
89a	-7.4137	102a	-0.1566	2.88
89a	-7.4137	103a	-0.1070	6.21
90a	-7.3115	104a	0.1084	30.13
90a	-7.3115	105a	0.2682	3.93
91a	-7.1377	105a	0.2682	1.99
91a	-7.1377	108a	0.6990	1.42
92a	-7.0250	105a	0.2682	1.1
92a	-7.0250	106a	0.3808	6.2
93a	-6.7124	107a	0.6456	1.64

98 singlet∆E (eV): 6.82Osc. strength : 1.77E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.5651	97a	-1.1133	14.52
87a	-8.3994	98a	-0.8980	17.91
87a	-8.3994	99a	-0.7159	12.4
89a	-7.4137	103a	-0.1070	1.02
89a	-7.4137	104a	0.1084	2.47
90a	-7.3115	104a	0.1084	8.31
93a	-6.7124	107a	0.6456	7.1
94a	-6.6966	105a	0.2682	1.38
94a	-6.6966	107a	0.6456	4.64
94a	-6.6966	108a	0.6990	2.38

99 singlet∆E (eV): 6.82Osc. strength : 5.75E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-8.3994	98a	-0.8980	3.55
87a	-8.3994	99a	-0.7159	2
92a	-7.0250	105a	0.2682	1.42
93a	-6.7124	105a	0.2682	4.06
93a	-6.7124	107a	0.6456	12.26
93a	-6.7124	108a	0.6990	2.6
93a	-6.7124	110a	0.8350	1.1
93a	-6.7124	115a	1.2683	1.64
94a	-6.6966	105a	0.2682	1.8
94a	-6.6966	107a	0.6456	15.49

Warning: Σc²_i < 50 %

100 singlet∆E (eV): 6.83Osc. strength : 5.84E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.5651	97a	-1.1133	1.33
89a	-7.4137	103a	-0.1070	2.53
89a	-7.4137	104a	0.1084	6.55
90a	-7.3115	104a	0.1084	11.05
90a	-7.3115	105a	0.2682	1.76
91a	-7.1377	107a	0.6456	2.19
92a	-7.0250	105a	0.2682	2.58
95a	-6.5616	105a	0.2682	1.25
95a	-6.5616	107a	0.6456	1.72
95a	-6.5616	109a	0.7771	3.86

Warning: Σc²_i < 50 %

101 singlet∆E (eV): 6.84Osc. strength : 1.95E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-7.3115	104a	0.1084	1.38
91a	-7.1377	109a	0.7771	1.16
91a	-7.1377	111a	0.9338	3.63
93a	-6.7124	107a	0.6456	3.63
94a	-6.6966	108a	0.6990	5.59
94a	-6.6966	109a	0.7771	1.71
94a	-6.6966	110a	0.8350	2.43
95a	-6.5616	109a	0.7771	2.87
95a	-6.5616	110a	0.8350	4.11
95a	-6.5616	112a	0.9912	24.98

102 singlet∆E (eV): 6.85Osc. strength : 1.07E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-8.3994	98a	-0.8980	4.3
89a	-7.4137	104a	0.1084	19.98
90a	-7.3115	103a	-0.1070	1.25
91a	-7.1377	106a	0.3808	1.56
91a	-7.1377	107a	0.6456	1.11
93a	-6.7124	105a	0.2682	1.53
93a	-6.7124	106a	0.3808	1.17
93a	-6.7124	108a	0.6990	12.02
93a	-6.7124	109a	0.7771	1.14
93a	-6.7124	110a	0.8350	4.56

Warning: Σc²_i < 50 %

103 singlet∆E (eV): 6.86Osc. strength : 1.98E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.4137	104a	0.1084	2.11
90a	-7.3115	104a	0.1084	5.1
91a	-7.1377	104a	0.1084	1.11
93a	-6.7124	104a	0.1084	2.66
93a	-6.7124	107a	0.6456	5.75
93a	-6.7124	109a	0.7771	5.92
93a	-6.7124	112a	0.9912	1.47
93a	-6.7124	113a	1.0208	2.45
93a	-6.7124	116a	1.3145	1.6
94a	-6.6966	105a	0.2682	1.01

Warning: Σc²_i < 50 %

104 singlet∆E (eV): 6.86Osc. strength : 8.78E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-8.3994	98a	-0.8980	1.14
88a	-8.3155	99a	-0.7159	2.19
88a	-8.3155	100a	-0.5167	1.54
91a	-7.1377	106a	0.3808	2.81
91a	-7.1377	107a	0.6456	1.74
91a	-7.1377	112a	0.9912	1.08
93a	-6.7124	107a	0.6456	1.38
93a	-6.7124	108a	0.6990	3.1
94a	-6.6966	107a	0.6456	2.27
95a	-6.5616	110a	0.8350	4.16

Warning: Σc²_i < 50 %

105 singlet∆E (eV): 6.87Osc. strength : 2.79E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.5651	97a	-1.1133	1.4
87a	-8.3994	98a	-0.8980	1.32
89a	-7.4137	104a	0.1084	8.6
89a	-7.4137	106a	0.3808	2.28
90a	-7.3115	105a	0.2682	1.67
90a	-7.3115	106a	0.3808	2.27
91a	-7.1377	105a	0.2682	2.57
91a	-7.1377	106a	0.3808	17.2
91a	-7.1377	109a	0.7771	1.2
93a	-6.7124	108a	0.6990	19.17

106 singlet∆E (eV): 6.88Osc. strength : 1.45E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.4137	104a	0.1084	15.69
89a	-7.4137	107a	0.6456	1.1
90a	-7.3115	103a	-0.1070	2.54
90a	-7.3115	105a	0.2682	8.81
90a	-7.3115	106a	0.3808	2.14
91a	-7.1377	102a	-0.1566	1.18
91a	-7.1377	105a	0.2682	9
91a	-7.1377	106a	0.3808	7.94
91a	-7.1377	112a	0.9912	1.11
93a	-6.7124	108a	0.6990	2.78

107 singlet∆E (eV): 6.88Osc. strength : 4.25E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.5651	97a	-1.1133	8.76
86a	-8.4102	99a	-0.7159	4.18
86a	-8.4102	100a	-0.5167	2.51
87a	-8.3994	98a	-0.8980	2.79
87a	-8.3994	99a	-0.7159	3.53
88a	-8.3155	97a	-1.1133	1.24
88a	-8.3155	98a	-0.8980	1.47
88a	-8.3155	99a	-0.7159	35.4
88a	-8.3155	100a	-0.5167	27.94
95a	-6.5616	111a	0.9338	2.52

108 singlet∆E (eV): 6.90Osc. strength : 4.28E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.5651	98a	-0.8980	1.68
85a	-8.5651	99a	-0.7159	1.5
87a	-8.3994	99a	-0.7159	1.92
89a	-7.4137	104a	0.1084	3.16
89a	-7.4137	106a	0.3808	2.13
90a	-7.3115	105a	0.2682	2.93
90a	-7.3115	106a	0.3808	2.92
91a	-7.1377	105a	0.2682	1.17
91a	-7.1377	106a	0.3808	3.32
93a	-6.7124	106a	0.3808	5.44

Warning: Σc²_i < 50 %

109 singlet∆E (eV): 6.91Osc. strength : 1.05E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-8.3994	98a	-0.8980	4.79
87a	-8.3994	99a	-0.7159	10.32
88a	-8.3155	99a	-0.7159	2.2
88a	-8.3155	100a	-0.5167	1.06
89a	-7.4137	105a	0.2682	6.41
89a	-7.4137	106a	0.3808	14.87
90a	-7.3115	105a	0.2682	4.48
90a	-7.3115	107a	0.6456	2.02
91a	-7.1377	107a	0.6456	6.14
91a	-7.1377	109a	0.7771	3.7

110 singlet∆E (eV): 6.93Osc. strength : 2.78E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.5651	98a	-0.8980	1.61
87a	-8.3994	99a	-0.7159	7.22
93a	-6.7124	106a	0.3808	1.3
93a	-6.7124	109a	0.7771	11.66
93a	-6.7124	110a	0.8350	3.47
93a	-6.7124	111a	0.9338	1.14
93a	-6.7124	113a	1.0208	2.6
94a	-6.6966	106a	0.3808	3.79
94a	-6.6966	109a	0.7771	13.5
94a	-6.6966	110a	0.8350	1.17

Warning: Σc²_i < 50 %

111 singlet∆E (eV): 6.93Osc. strength : 1.38E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.5651	98a	-0.8980	16.51
87a	-8.3994	97a	-1.1133	3.15
92a	-7.0250	106a	0.3808	1.46
92a	-7.0250	110a	0.8350	1.52
93a	-6.7124	108a	0.6990	1.49
93a	-6.7124	109a	0.7771	9.28
94a	-6.6966	106a	0.3808	2.06
94a	-6.6966	113a	1.0208	1.24
94a	-6.6966	114a	1.2338	1.21
95a	-6.5616	110a	0.8350	11.13

Warning: Σc²_i < 50 %

112 singlet∆E (eV): 6.93Osc. strength : 3.84E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.5651	97a	-1.1133	1.28
86a	-8.4102	100a	-0.5167	2.41
87a	-8.3994	98a	-0.8980	18.11
87a	-8.3994	99a	-0.7159	21.29
88a	-8.3155	99a	-0.7159	2.66
89a	-7.4137	105a	0.2682	2.33
89a	-7.4137	106a	0.3808	3.86
90a	-7.3115	106a	0.3808	1.89
91a	-7.1377	107a	0.6456	1.48
93a	-6.7124	106a	0.3808	1.48

113 singlet∆E (eV): 6.96Osc. strength : 1.36E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.5651	97a	-1.1133	1.4
85a	-8.5651	98a	-0.8980	51.3
85a	-8.5651	99a	-0.7159	5.63
87a	-8.3994	97a	-1.1133	4.02
87a	-8.3994	99a	-0.7159	1.29
90a	-7.3115	105a	0.2682	1.12
93a	-6.7124	109a	0.7771	1.59
93a	-6.7124	113a	1.0208	1.05
94a	-6.6966	109a	0.7771	4.23
94a	-6.6966	113a	1.0208	1.47

114 singlet∆E (eV): 6.97Osc. strength : 5.20E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.5651	98a	-0.8980	2.26
85a	-8.5651	99a	-0.7159	7.21
86a	-8.4102	99a	-0.7159	2.14
86a	-8.4102	100a	-0.5167	6.09
86a	-8.4102	101a	-0.2503	5.24
86a	-8.4102	103a	-0.1070	1.76
87a	-8.3994	98a	-0.8980	1
87a	-8.3994	99a	-0.7159	4.44
87a	-8.3994	100a	-0.5167	2.23
89a	-7.4137	101a	-0.2503	1.15

Warning: Σc²_i < 50 %

115 singlet∆E (eV): 6.99Osc. strength : 1.58E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.4102	100a	-0.5167	1.89
87a	-8.3994	99a	-0.7159	1.83
89a	-7.4137	104a	0.1084	7.51
89a	-7.4137	105a	0.2682	2.84
90a	-7.3115	105a	0.2682	18.13
90a	-7.3115	106a	0.3808	3.99
91a	-7.1377	105a	0.2682	10.68
91a	-7.1377	106a	0.3808	13.1
91a	-7.1377	110a	0.8350	1.98
92a	-7.0250	107a	0.6456	2.36

116 singlet∆E (eV): 7.00Osc. strength : 1.15E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.5651	99a	-0.7159	1.81
86a	-8.4102	97a	-1.1133	1.6
86a	-8.4102	98a	-0.8980	2.6
86a	-8.4102	99a	-0.7159	20.61
86a	-8.4102	100a	-0.5167	44.02
87a	-8.3994	100a	-0.5167	1.26
88a	-8.3155	99a	-0.7159	1.21
88a	-8.3155	100a	-0.5167	3.1
94a	-6.6966	113a	1.0208	5.13

117 singlet∆E (eV): 7.00Osc. strength : 1.94E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.4102	99a	-0.7159	1.63
86a	-8.4102	100a	-0.5167	4.4
89a	-7.4137	104a	0.1084	1.47
89a	-7.4137	105a	0.2682	1.51
90a	-7.3115	105a	0.2682	3.07
90a	-7.3115	106a	0.3808	1.3
91a	-7.1377	105a	0.2682	2.55
91a	-7.1377	106a	0.3808	1.61
92a	-7.0250	108a	0.6990	3.69
93a	-6.7124	109a	0.7771	4.18

Warning: Σc²_i < 50 %

118 singlet∆E (eV): 7.01Osc. strength : 7.12E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-7.3115	105a	0.2682	1.61
90a	-7.3115	106a	0.3808	1.42
91a	-7.1377	105a	0.2682	1.73
91a	-7.1377	106a	0.3808	1.37
92a	-7.0250	107a	0.6456	1.09
92a	-7.0250	108a	0.6990	11.5
92a	-7.0250	110a	0.8350	2.17
93a	-6.7124	105a	0.2682	1.07
93a	-6.7124	108a	0.6990	4.35
93a	-6.7124	110a	0.8350	2.24

Warning: Σc²_i < 50 %

119 singlet∆E (eV): 7.03Osc. strength : 2.62E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-7.3115	105a	0.2682	1.47
90a	-7.3115	106a	0.3808	1.07
91a	-7.1377	105a	0.2682	2.61
92a	-7.0250	104a	0.1084	2.34
92a	-7.0250	107a	0.6456	33.14
92a	-7.0250	108a	0.6990	16.86
92a	-7.0250	109a	0.7771	2.6
92a	-7.0250	111a	0.9338	1.15
93a	-6.7124	109a	0.7771	1.2
93a	-6.7124	110a	0.8350	5.56

120 singlet∆E (eV): 7.05Osc. strength : 7.50E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.5651	99a	-0.7159	3.17
87a	-8.3994	100a	-0.5167	1.51
92a	-7.0250	107a	0.6456	1.3
92a	-7.0250	109a	0.7771	1.03
93a	-6.7124	107a	0.6456	6.15
93a	-6.7124	108a	0.6990	9.43
93a	-6.7124	110a	0.8350	6.89
94a	-6.6966	107a	0.6456	5.79
94a	-6.6966	108a	0.6990	7.42
94a	-6.6966	109a	0.7771	4.34

Warning: Σc²_i < 50 %

121 singlet∆E (eV): 7.05Osc. strength : 3.08E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.5651	98a	-0.8980	2.64
85a	-8.5651	99a	-0.7159	15.39
87a	-8.3994	100a	-0.5167	2.87
89a	-7.4137	105a	0.2682	2.88
90a	-7.3115	102a	-0.1566	1.23
92a	-7.0250	107a	0.6456	2.14
92a	-7.0250	108a	0.6990	6.69
92a	-7.0250	109a	0.7771	4.44
92a	-7.0250	110a	0.8350	5.85
92a	-7.0250	112a	0.9912	2.28

Warning: Σc²_i < 50 %

122 singlet∆E (eV): 7.06Osc. strength : 3.27E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.5651	98a	-0.8980	1.65
85a	-8.5651	99a	-0.7159	8.92
87a	-8.3994	100a	-0.5167	1.91
89a	-7.4137	105a	0.2682	8.12
89a	-7.4137	106a	0.3808	6.47
90a	-7.3115	102a	-0.1566	2.3
90a	-7.3115	104a	0.1084	2.43
91a	-7.1377	108a	0.6990	2.06
91a	-7.1377	109a	0.7771	1.22
92a	-7.0250	103a	-0.1070	1.11

Warning: Σc²_i < 50 %

123 singlet∆E (eV): 7.08Osc. strength : 4.71E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.5651	99a	-0.7159	26.27
89a	-7.4137	105a	0.2682	10.97
90a	-7.3115	104a	0.1084	1.02
91a	-7.1377	107a	0.6456	2.04
92a	-7.0250	108a	0.6990	2.38
92a	-7.0250	109a	0.7771	2.97
92a	-7.0250	110a	0.8350	1.95
93a	-6.7124	109a	0.7771	1.56
93a	-6.7124	110a	0.8350	1.64
94a	-6.6966	109a	0.7771	1.23

124 singlet∆E (eV): 7.10Osc. strength : 5.77E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.5651	99a	-0.7159	3.3
87a	-8.3994	100a	-0.5167	4.47
92a	-7.0250	107a	0.6456	12.4
92a	-7.0250	108a	0.6990	2.07
92a	-7.0250	109a	0.7771	2.53
92a	-7.0250	110a	0.8350	1.38
92a	-7.0250	112a	0.9912	3.69
93a	-6.7124	107a	0.6456	5.83
93a	-6.7124	109a	0.7771	7.52
93a	-6.7124	110a	0.8350	19.4

125 singlet∆E (eV): 7.11Osc. strength : 4.43E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.5651	99a	-0.7159	14.45
86a	-8.4102	101a	-0.2503	1.82
87a	-8.3994	100a	-0.5167	37.79
89a	-7.4137	106a	0.3808	1.87
90a	-7.3115	106a	0.3808	3.46
91a	-7.1377	108a	0.6990	1.53
92a	-7.0250	108a	0.6990	1.02
95a	-6.5616	114a	1.2338	1.93
95a	-6.5616	116a	1.3145	2.23
96a	-6.1185	117a	1.5964	18.75

126 singlet∆E (eV): 7.12Osc. strength : 1.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.5651	100a	-0.5167	1.15
86a	-8.4102	101a	-0.2503	1.95
87a	-8.3994	100a	-0.5167	31.9
89a	-7.4137	105a	0.2682	8.71
89a	-7.4137	106a	0.3808	2.01
90a	-7.3115	106a	0.3808	5.29
91a	-7.1377	106a	0.3808	1.03
91a	-7.1377	108a	0.6990	1.71
92a	-7.0250	107a	0.6456	2.06
92a	-7.0250	109a	0.7771	1.39

127 singlet∆E (eV): 7.14Osc. strength : 4.18E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.4102	101a	-0.2503	2.58
86a	-8.4102	102a	-0.1566	1.98
87a	-8.3994	100a	-0.5167	2.84
89a	-7.4137	105a	0.2682	3.86
89a	-7.4137	106a	0.3808	1.44
90a	-7.3115	106a	0.3808	7.27
91a	-7.1377	106a	0.3808	1.1
92a	-7.0250	102a	-0.1566	1.08
92a	-7.0250	107a	0.6456	5.05
95a	-6.5616	112a	0.9912	2.48

Warning: Σc²_i < 50 %

128 singlet∆E (eV): 7.15Osc. strength : 1.37E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.4102	101a	-0.2503	5.51
86a	-8.4102	102a	-0.1566	3.72
86a	-8.4102	103a	-0.1070	1.04
89a	-7.4137	105a	0.2682	1.35
90a	-7.3115	106a	0.3808	26.39
91a	-7.1377	106a	0.3808	1.88
92a	-7.0250	102a	-0.1566	1.51
92a	-7.0250	108a	0.6990	1.87
92a	-7.0250	109a	0.7771	2.93
92a	-7.0250	110a	0.8350	1.38

Warning: Σc²_i < 50 %

129 singlet∆E (eV): 7.17Osc. strength : 1.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.4102	101a	-0.2503	2.95
88a	-8.3155	101a	-0.2503	2.14
89a	-7.4137	105a	0.2682	1.65
89a	-7.4137	106a	0.3808	4.89
91a	-7.1377	108a	0.6990	2.44
92a	-7.0250	107a	0.6456	3
92a	-7.0250	108a	0.6990	9.01
92a	-7.0250	109a	0.7771	6.85
92a	-7.0250	110a	0.8350	33.79
92a	-7.0250	111a	0.9338	4.25

130 singlet∆E (eV): 7.18Osc. strength : 8.62E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.3155	101a	-0.2503	1.68
89a	-7.4137	105a	0.2682	2.67
89a	-7.4137	106a	0.3808	8.71
92a	-7.0250	106a	0.3808	1.38
92a	-7.0250	107a	0.6456	6.44
92a	-7.0250	108a	0.6990	3.28
92a	-7.0250	109a	0.7771	10.53
92a	-7.0250	110a	0.8350	1.05
95a	-6.5616	111a	0.9338	2.62
95a	-6.5616	112a	0.9912	1.37

Warning: Σc²_i < 50 %

131 singlet∆E (eV): 7.19Osc. strength : 1.18E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.4102	101a	-0.2503	2.12
89a	-7.4137	105a	0.2682	15.01
89a	-7.4137	106a	0.3808	8.63
90a	-7.3115	104a	0.1084	1.76
90a	-7.3115	107a	0.6456	1.55
90a	-7.3115	108a	0.6990	1.19
90a	-7.3115	109a	0.7771	1.3
91a	-7.1377	107a	0.6456	17.53
92a	-7.0250	107a	0.6456	1.32
92a	-7.0250	108a	0.6990	1.74

132 singlet∆E (eV): 7.21Osc. strength : 1.56E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.4102	101a	-0.2503	1.49
89a	-7.4137	104a	0.1084	4.36
90a	-7.3115	104a	0.1084	1.74
90a	-7.3115	107a	0.6456	4.62
90a	-7.3115	108a	0.6990	4.82
90a	-7.3115	111a	0.9338	1.02
91a	-7.1377	107a	0.6456	27.9
91a	-7.1377	109a	0.7771	12.82
92a	-7.0250	108a	0.6990	2.52
92a	-7.0250	110a	0.8350	2.51

133 singlet∆E (eV): 7.21Osc. strength : 8.11E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.4137	106a	0.3808	8.7
89a	-7.4137	107a	0.6456	1.18
90a	-7.3115	104a	0.1084	2.81
90a	-7.3115	107a	0.6456	5.69
90a	-7.3115	108a	0.6990	7.6
90a	-7.3115	110a	0.8350	1.07
91a	-7.1377	104a	0.1084	1.42
91a	-7.1377	108a	0.6990	48.86
91a	-7.1377	109a	0.7771	2.04
91a	-7.1377	112a	0.9912	1.36

134 singlet∆E (eV): 7.22Osc. strength : 1.28E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.5651	100a	-0.5167	48.84
86a	-8.4102	101a	-0.2503	1.3
87a	-8.3994	99a	-0.7159	2.23
87a	-8.3994	100a	-0.5167	2.03
88a	-8.3155	100a	-0.5167	1.06
88a	-8.3155	101a	-0.2503	10.19
90a	-7.3115	106a	0.3808	1.24
92a	-7.0250	107a	0.6456	1.47
92a	-7.0250	109a	0.7771	5.5
92a	-7.0250	110a	0.8350	6.31

135 singlet∆E (eV): 7.23Osc. strength : 4.69E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.5651	100a	-0.5167	14.41
86a	-8.4102	103a	-0.1070	2.04
89a	-7.4137	105a	0.2682	1.79
90a	-7.3115	107a	0.6456	1.59
91a	-7.1377	108a	0.6990	1.23
91a	-7.1377	109a	0.7771	1.15
92a	-7.0250	107a	0.6456	7.7
92a	-7.0250	109a	0.7771	23.29
92a	-7.0250	110a	0.8350	18.65
95a	-6.5616	114a	1.2338	1.33

136 singlet∆E (eV): 7.25Osc. strength : 9.18E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.5651	100a	-0.5167	6.3
88a	-8.3155	101a	-0.2503	4.81
88a	-8.3155	102a	-0.1566	2.46
93a	-6.7124	108a	0.6990	4.18
93a	-6.7124	110a	0.8350	1.5
93a	-6.7124	111a	0.9338	9.2
93a	-6.7124	112a	0.9912	8.14
93a	-6.7124	113a	1.0208	1.11
94a	-6.6966	108a	0.6990	5.61
94a	-6.6966	109a	0.7771	1.74

Warning: Σc²_i < 50 %

137 singlet∆E (eV): 7.26Osc. strength : 5.46E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.5651	100a	-0.5167	10.4
86a	-8.4102	101a	-0.2503	5.02
88a	-8.3155	101a	-0.2503	38.85
88a	-8.3155	102a	-0.1566	4.43
90a	-7.3115	106a	0.3808	2.22
92a	-7.0250	108a	0.6990	1.07
93a	-6.7124	111a	0.9338	2.58
94a	-6.6966	111a	0.9338	2.09
94a	-6.6966	112a	0.9912	3.86
95a	-6.5616	115a	1.2683	3.27

138 singlet∆E (eV): 7.27Osc. strength : 4.46E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.4137	107a	0.6456	1.41
89a	-7.4137	108a	0.6990	1.03
91a	-7.1377	107a	0.6456	1.14
91a	-7.1377	108a	0.6990	1.15
91a	-7.1377	110a	0.8350	5.98
91a	-7.1377	113a	1.0208	6.51
92a	-7.0250	107a	0.6456	2.06
93a	-6.7124	112a	0.9912	2.59
94a	-6.6966	111a	0.9338	1.67
95a	-6.5616	111a	0.9338	1.62

Warning: Σc²_i < 50 %

139 singlet∆E (eV): 7.28Osc. strength : 2.19E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.4102	101a	-0.2503	2.92
88a	-8.3155	102a	-0.1566	2.49
89a	-7.4137	107a	0.6456	1.16
90a	-7.3115	107a	0.6456	3.86
90a	-7.3115	109a	0.7771	3.62
90a	-7.3115	110a	0.8350	1.13
91a	-7.1377	107a	0.6456	1.12
91a	-7.1377	109a	0.7771	3.55
91a	-7.1377	111a	0.9338	4.27
91a	-7.1377	112a	0.9912	8.75

Warning: Σc²_i < 50 %

140 singlet∆E (eV): 7.29Osc. strength : 9.14E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.5651	100a	-0.5167	1.04
86a	-8.4102	101a	-0.2503	5.22
88a	-8.3155	101a	-0.2503	2.78
88a	-8.3155	102a	-0.1566	12.36
90a	-7.3115	108a	0.6990	1.56
90a	-7.3115	109a	0.7771	2.43
90a	-7.3115	110a	0.8350	1.84
90a	-7.3115	112a	0.9912	1
91a	-7.1377	106a	0.3808	1.39
91a	-7.1377	107a	0.6456	1.47

Warning: Σc²_i < 50 %

141 singlet∆E (eV): 7.30Osc. strength : 3.80E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.4102	102a	-0.1566	1.09
86a	-8.4102	103a	-0.1070	1.03
89a	-7.4137	106a	0.3808	1.78
90a	-7.3115	107a	0.6456	3.36
91a	-7.1377	107a	0.6456	3.82
91a	-7.1377	109a	0.7771	6.19
91a	-7.1377	110a	0.8350	1.65
93a	-6.7124	111a	0.9338	4.56
93a	-6.7124	112a	0.9912	4.34
94a	-6.6966	111a	0.9338	1.49

Warning: Σc²_i < 50 %

142 singlet∆E (eV): 7.32Osc. strength : 4.06E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.4102	101a	-0.2503	1.88
88a	-8.3155	102a	-0.1566	5.71
89a	-7.4137	107a	0.6456	1.95
89a	-7.4137	111a	0.9338	1.04
89a	-7.4137	113a	1.0208	1.5
90a	-7.3115	106a	0.3808	1.06
90a	-7.3115	108a	0.6990	2.35
90a	-7.3115	109a	0.7771	1.18
91a	-7.1377	111a	0.9338	2.57
91a	-7.1377	112a	0.9912	6.22

Warning: Σc²_i < 50 %

143 singlet∆E (eV): 7.33Osc. strength : 1.34E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.4102	101a	-0.2503	1.74
86a	-8.4102	102a	-0.1566	2.21
88a	-8.3155	102a	-0.1566	3.67
89a	-7.4137	105a	0.2682	3.56
89a	-7.4137	106a	0.3808	2.74
89a	-7.4137	108a	0.6990	1.36
90a	-7.3115	106a	0.3808	2.25
90a	-7.3115	107a	0.6456	3.06
90a	-7.3115	108a	0.6990	13.08
90a	-7.3115	110a	0.8350	1.04

Warning: Σc²_i < 50 %

144 singlet∆E (eV): 7.34Osc. strength : 9.72E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.4102	101a	-0.2503	7.91
88a	-8.3155	102a	-0.1566	10.58
89a	-7.4137	107a	0.6456	1.82
89a	-7.4137	110a	0.8350	1.36
89a	-7.4137	111a	0.9338	1.36
89a	-7.4137	112a	0.9912	1.05
90a	-7.3115	107a	0.6456	2.54
90a	-7.3115	108a	0.6990	7.35
90a	-7.3115	111a	0.9338	3.23
91a	-7.1377	108a	0.6990	1.11

Warning: Σc²_i < 50 %

145 singlet∆E (eV): 7.34Osc. strength : 6.11E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.4102	101a	-0.2503	1.13
88a	-8.3155	102a	-0.1566	1.79
89a	-7.4137	104a	0.1084	1.11
89a	-7.4137	106a	0.3808	1.56
89a	-7.4137	109a	0.7771	1.3
89a	-7.4137	111a	0.9338	4.39
89a	-7.4137	112a	0.9912	1.25
90a	-7.3115	112a	0.9912	1.65
91a	-7.1377	109a	0.7771	7.17
91a	-7.1377	111a	0.9338	2.01

Warning: Σc²_i < 50 %

146 singlet∆E (eV): 7.35Osc. strength : 1.96E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.4102	101a	-0.2503	1.29
87a	-8.3994	102a	-0.1566	1.37
88a	-8.3155	102a	-0.1566	4.16
89a	-7.4137	107a	0.6456	5.8
89a	-7.4137	108a	0.6990	1.42
90a	-7.3115	108a	0.6990	2.18
90a	-7.3115	109a	0.7771	3.05
90a	-7.3115	110a	0.8350	3.14
90a	-7.3115	112a	0.9912	1.34
91a	-7.1377	111a	0.9338	9.14

Warning: Σc²_i < 50 %

147 singlet∆E (eV): 7.36Osc. strength : 1.84E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.5651	100a	-0.5167	1
89a	-7.4137	106a	0.3808	1.92
91a	-7.1377	109a	0.7771	5.93
91a	-7.1377	110a	0.8350	2.62
91a	-7.1377	111a	0.9338	1.87
91a	-7.1377	113a	1.0208	3.2
92a	-7.0250	108a	0.6990	1.38
92a	-7.0250	111a	0.9338	3.72
92a	-7.0250	112a	0.9912	1.98
92a	-7.0250	114a	1.2338	1.5

Warning: Σc²_i < 50 %

148 singlet∆E (eV): 7.36Osc. strength : 3.30E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.5651	104a	0.1084	1.04
87a	-8.3994	101a	-0.2503	3.04
87a	-8.3994	102a	-0.1566	2.52
87a	-8.3994	103a	-0.1070	1.3
88a	-8.3155	101a	-0.2503	1.39
89a	-7.4137	107a	0.6456	3.22
89a	-7.4137	108a	0.6990	1.09
90a	-7.3115	107a	0.6456	5.34
90a	-7.3115	108a	0.6990	2.11
90a	-7.3115	110a	0.8350	5.97

Warning: Σc²_i < 50 %

149 singlet∆E (eV): 7.37Osc. strength : 1.17E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.4102	101a	-0.2503	1.19
86a	-8.4102	102a	-0.1566	1.74
86a	-8.4102	103a	-0.1070	1.08
87a	-8.3994	101a	-0.2503	2.51
88a	-8.3155	101a	-0.2503	2.1
88a	-8.3155	102a	-0.1566	6.68
89a	-7.4137	107a	0.6456	3.07
90a	-7.3115	107a	0.6456	6.99
90a	-7.3115	108a	0.6990	4.56
90a	-7.3115	110a	0.8350	4.64

Warning: Σc²_i < 50 %

150 singlet∆E (eV): 7.38Osc. strength : 4.09E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.4102	101a	-0.2503	5.47
86a	-8.4102	102a	-0.1566	10.03
86a	-8.4102	103a	-0.1070	3.29
87a	-8.3994	101a	-0.2503	6.05
88a	-8.3155	101a	-0.2503	1.45
88a	-8.3155	102a	-0.1566	1.06
88a	-8.3155	103a	-0.1070	2.59
89a	-7.4137	108a	0.6990	1.13
90a	-7.3115	108a	0.6990	4.39
91a	-7.1377	110a	0.8350	2.29

Warning: Σc²_i < 50 %

151 singlet∆E (eV): 7.38Osc. strength : 9.35E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.5651	104a	0.1084	2.73
87a	-8.3994	101a	-0.2503	37.46
87a	-8.3994	102a	-0.1566	8.89
87a	-8.3994	103a	-0.1070	3.14
88a	-8.3155	101a	-0.2503	2.35
88a	-8.3155	102a	-0.1566	1.94
90a	-7.3115	107a	0.6456	2.05
90a	-7.3115	108a	0.6990	2.19
91a	-7.1377	109a	0.7771	2.63
91a	-7.1377	115a	1.2683	1.04

152 singlet∆E (eV): 7.39Osc. strength : 1.52E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.4102	101a	-0.2503	1.11
86a	-8.4102	102a	-0.1566	1.06
87a	-8.3994	101a	-0.2503	2.95
87a	-8.3994	102a	-0.1566	2.26
88a	-8.3155	101a	-0.2503	4.54
88a	-8.3155	102a	-0.1566	3.61
89a	-7.4137	105a	0.2682	1.59
89a	-7.4137	106a	0.3808	1.69
90a	-7.3115	107a	0.6456	6.07
90a	-7.3115	109a	0.7771	2.6

Warning: Σc²_i < 50 %

153 singlet∆E (eV): 7.40Osc. strength : 3.72E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.5651	104a	0.1084	1.24
86a	-8.4102	101a	-0.2503	3.16
86a	-8.4102	102a	-0.1566	7.1
86a	-8.4102	103a	-0.1070	2.1
87a	-8.3994	101a	-0.2503	2.07
87a	-8.3994	102a	-0.1566	5.68
88a	-8.3155	102a	-0.1566	1.17
88a	-8.3155	103a	-0.1070	4.76
89a	-7.4137	107a	0.6456	2.07
89a	-7.4137	109a	0.7771	3.03

Warning: Σc²_i < 50 %

154 singlet∆E (eV): 7.42Osc. strength : 3.70E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-8.3994	103a	-0.1070	1.05
89a	-7.4137	108a	0.6990	2.77
90a	-7.3115	107a	0.6456	6.52
90a	-7.3115	110a	0.8350	1.26
90a	-7.3115	112a	0.9912	3.34
90a	-7.3115	113a	1.0208	1.39
91a	-7.1377	108a	0.6990	1.35
91a	-7.1377	109a	0.7771	6.11
91a	-7.1377	112a	0.9912	1.58
91a	-7.1377	113a	1.0208	6.31

Warning: Σc²_i < 50 %

155 singlet∆E (eV): 7.42Osc. strength : 5.29E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.4102	101a	-0.2503	9.43
86a	-8.4102	102a	-0.1566	6.37
86a	-8.4102	103a	-0.1070	1.02
87a	-8.3994	103a	-0.1070	4
88a	-8.3155	101a	-0.2503	9.66
88a	-8.3155	102a	-0.1566	15.56
88a	-8.3155	103a	-0.1070	2.02
89a	-7.4137	106a	0.3808	1.03
90a	-7.3115	110a	0.8350	1.2
90a	-7.3115	114a	1.2338	1.48

156 singlet∆E (eV): 7.43Osc. strength : 3.44E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.4102	101a	-0.2503	2.02
86a	-8.4102	103a	-0.1070	5.03
87a	-8.3994	101a	-0.2503	3.42
87a	-8.3994	102a	-0.1566	6.93
88a	-8.3155	102a	-0.1566	1.26
88a	-8.3155	103a	-0.1070	5.3
91a	-7.1377	110a	0.8350	2.21
91a	-7.1377	113a	1.0208	2.02
92a	-7.0250	111a	0.9338	1.62
92a	-7.0250	112a	0.9912	3.7

Warning: Σc²_i < 50 %

157 singlet∆E (eV): 7.43Osc. strength : 5.66E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.4102	102a	-0.1566	1.43
87a	-8.3994	102a	-0.1566	1.37
89a	-7.4137	107a	0.6456	1.45
90a	-7.3115	108a	0.6990	9.93
90a	-7.3115	110a	0.8350	1.19
90a	-7.3115	112a	0.9912	1.73
91a	-7.1377	108a	0.6990	2
91a	-7.1377	112a	0.9912	1.17
91a	-7.1377	113a	1.0208	3.73
92a	-7.0250	108a	0.6990	2.76

Warning: Σc²_i < 50 %

158 singlet∆E (eV): 7.44Osc. strength : 1.73E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.4102	102a	-0.1566	2.22
87a	-8.3994	102a	-0.1566	2.94
88a	-8.3155	103a	-0.1070	2.55
89a	-7.4137	107a	0.6456	7.74
89a	-7.4137	108a	0.6990	4.36
89a	-7.4137	112a	0.9912	1.89
89a	-7.4137	113a	1.0208	1.16
89a	-7.4137	114a	1.2338	1
90a	-7.3115	109a	0.7771	1.26
91a	-7.1377	110a	0.8350	1.01

Warning: Σc²_i < 50 %

159 singlet∆E (eV): 7.45Osc. strength : 4.18E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-9.4399	101a	-0.2503	2.02
84a	-9.4399	103a	-0.1070	1.56
85a	-8.5651	101a	-0.2503	1.13
85a	-8.5651	102a	-0.1566	1.03
86a	-8.4102	103a	-0.1070	1.22
87a	-8.3994	101a	-0.2503	20.54
87a	-8.3994	102a	-0.1566	8.88
87a	-8.3994	103a	-0.1070	7.99
87a	-8.3994	104a	0.1084	1.79
88a	-8.3155	103a	-0.1070	28.04

160 singlet∆E (eV): 7.46Osc. strength : 8.26E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.4102	102a	-0.1566	3.17
87a	-8.3994	102a	-0.1566	8.1
87a	-8.3994	103a	-0.1070	3.89
89a	-7.4137	107a	0.6456	9.86
89a	-7.4137	108a	0.6990	1.37
89a	-7.4137	110a	0.8350	1.79
90a	-7.3115	107a	0.6456	2.36
90a	-7.3115	108a	0.6990	1.95
90a	-7.3115	109a	0.7771	4.08
90a	-7.3115	111a	0.9338	2.44

Warning: Σc²_i < 50 %

161 singlet∆E (eV): 7.47Osc. strength : 4.41E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.4102	102a	-0.1566	3.49
86a	-8.4102	103a	-0.1070	1.06
87a	-8.3994	101a	-0.2503	1.02
89a	-7.4137	107a	0.6456	4.45
89a	-7.4137	108a	0.6990	22.42
89a	-7.4137	109a	0.7771	7.78
89a	-7.4137	110a	0.8350	2.59
89a	-7.4137	112a	0.9912	8.6
90a	-7.3115	109a	0.7771	4.13
90a	-7.3115	116a	1.3145	1.08

162 singlet∆E (eV): 7.48Osc. strength : 1.66E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.4102	101a	-0.2503	3.74
86a	-8.4102	102a	-0.1566	22.89
86a	-8.4102	103a	-0.1070	14.05
86a	-8.4102	104a	0.1084	2.2
86a	-8.4102	106a	0.3808	1.45
87a	-8.3994	101a	-0.2503	3.59
87a	-8.3994	103a	-0.1070	1.8
88a	-8.3155	103a	-0.1070	5.38
89a	-7.4137	108a	0.6990	5.56
89a	-7.4137	109a	0.7771	1.35

163 singlet∆E (eV): 7.49Osc. strength : 1.76E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-9.4399	101a	-0.2503	2.05
85a	-8.5651	101a	-0.2503	11.67
85a	-8.5651	102a	-0.1566	10.93
85a	-8.5651	103a	-0.1070	5.83
87a	-8.3994	103a	-0.1070	2.48
87a	-8.3994	104a	0.1084	11.07
89a	-7.4137	106a	0.3808	2.02
90a	-7.3115	109a	0.7771	3.52
90a	-7.3115	110a	0.8350	1.59
92a	-7.0250	112a	0.9912	2.68

164 singlet∆E (eV): 7.49Osc. strength : 4.92E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.5651	101a	-0.2503	2.05
85a	-8.5651	102a	-0.1566	1.96
87a	-8.3994	104a	0.1084	1.82
88a	-8.3155	103a	-0.1070	4.34
89a	-7.4137	107a	0.6456	1.28
89a	-7.4137	109a	0.7771	1.16
90a	-7.3115	110a	0.8350	4.29
91a	-7.1377	111a	0.9338	1.25
91a	-7.1377	113a	1.0208	1.4
92a	-7.0250	114a	1.2338	1.21

Warning: Σc²_i < 50 %

165 singlet∆E (eV): 7.50Osc. strength : 8.96E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-9.4399	101a	-0.2503	2.09
85a	-8.5651	101a	-0.2503	5.02
85a	-8.5651	102a	-0.1566	3.21
85a	-8.5651	103a	-0.1070	1.73
86a	-8.4102	102a	-0.1566	1.1
86a	-8.4102	103a	-0.1070	2.16
87a	-8.3994	104a	0.1084	2.96
89a	-7.4137	107a	0.6456	4.35
89a	-7.4137	108a	0.6990	1.21
90a	-7.3115	109a	0.7771	1.54

Warning: Σc²_i < 50 %

166 singlet∆E (eV): 7.51Osc. strength : 8.15E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.4102	103a	-0.1070	9.83
88a	-8.3155	102a	-0.1566	1.26
88a	-8.3155	103a	-0.1070	1.93
89a	-7.4137	108a	0.6990	1.27
89a	-7.4137	109a	0.7771	5.16
90a	-7.3115	107a	0.6456	2.79
90a	-7.3115	109a	0.7771	4.39
90a	-7.3115	111a	0.9338	1.62
91a	-7.1377	112a	0.9912	3.05
92a	-7.0250	109a	0.7771	3.02

Warning: Σc²_i < 50 %

167 singlet∆E (eV): 7.51Osc. strength : 4.54E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-9.4399	97a	-1.1133	1.34
84a	-9.4399	101a	-0.2503	5.07
84a	-9.4399	103a	-0.1070	1.09
85a	-8.5651	101a	-0.2503	4.52
85a	-8.5651	102a	-0.1566	1.1
86a	-8.4102	103a	-0.1070	4.01
88a	-8.3155	103a	-0.1070	1.73
89a	-7.4137	108a	0.6990	1.04
90a	-7.3115	107a	0.6456	6.64
90a	-7.3115	108a	0.6990	1.04

Warning: Σc²_i < 50 %

168 singlet∆E (eV): 7.52Osc. strength : 1.49E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.4102	102a	-0.1566	1.44
86a	-8.4102	103a	-0.1070	1.04
87a	-8.3994	101a	-0.2503	1.16
87a	-8.3994	102a	-0.1566	1.96
88a	-8.3155	103a	-0.1070	1.13
89a	-7.4137	109a	0.7771	4.34
90a	-7.3115	110a	0.8350	1.98
92a	-7.0250	109a	0.7771	2.25
92a	-7.0250	111a	0.9338	9.69
92a	-7.0250	112a	0.9912	5.13

Warning: Σc²_i < 50 %

169 singlet∆E (eV): 7.52Osc. strength : 4.68E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-9.4399	97a	-1.1133	3.14
84a	-9.4399	100a	-0.5167	1.31
84a	-9.4399	101a	-0.2503	11.66
84a	-9.4399	103a	-0.1070	1.31
85a	-8.5651	102a	-0.1566	2.6
85a	-8.5651	103a	-0.1070	2.46
86a	-8.4102	103a	-0.1070	13.63
87a	-8.3994	101a	-0.2503	2.1
87a	-8.3994	103a	-0.1070	2.84
87a	-8.3994	104a	0.1084	1.63

Warning: Σc²_i < 50 %

170 singlet∆E (eV): 7.52Osc. strength : 1.61E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.4102	103a	-0.1070	1.12
87a	-8.3994	102a	-0.1566	3.14
87a	-8.3994	103a	-0.1070	3.14
89a	-7.4137	108a	0.6990	5.41
89a	-7.4137	109a	0.7771	5.89
89a	-7.4137	110a	0.8350	1.54
89a	-7.4137	113a	1.0208	1.37
90a	-7.3115	109a	0.7771	1.21
90a	-7.3115	110a	0.8350	1.35
91a	-7.1377	110a	0.8350	1.05

Warning: Σc²_i < 50 %

171 singlet∆E (eV): 7.53Osc. strength : 5.26E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-9.4399	101a	-0.2503	1.31
86a	-8.4102	102a	-0.1566	1.24
87a	-8.3994	102a	-0.1566	2.32
87a	-8.3994	103a	-0.1070	5.47
89a	-7.4137	107a	0.6456	2.2
89a	-7.4137	109a	0.7771	2.93
89a	-7.4137	111a	0.9338	1.72
90a	-7.3115	109a	0.7771	7.35
90a	-7.3115	110a	0.8350	2.77
91a	-7.1377	110a	0.8350	4.14

Warning: Σc²_i < 50 %

172 singlet∆E (eV): 7.54Osc. strength : 2.73E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-9.4399	97a	-1.1133	8.31
84a	-9.4399	100a	-0.5167	3.1
84a	-9.4399	101a	-0.2503	25.77
84a	-9.4399	103a	-0.1070	2.35
85a	-8.5651	102a	-0.1566	4.13
85a	-8.5651	103a	-0.1070	2.02
86a	-8.4102	103a	-0.1070	7.75
87a	-8.3994	104a	0.1084	2.1
88a	-8.3155	101a	-0.2503	1.78
88a	-8.3155	103a	-0.1070	13.84

173 singlet∆E (eV): 7.55Osc. strength : 4.67E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-9.4399	101a	-0.2503	1.26
85a	-8.5651	103a	-0.1070	1.55
86a	-8.4102	103a	-0.1070	1.07
87a	-8.3994	102a	-0.1566	17.83
87a	-8.3994	103a	-0.1070	35.84
87a	-8.3994	104a	0.1084	1.04
89a	-7.4137	113a	1.0208	1.6
91a	-7.1377	113a	1.0208	1.03
92a	-7.0250	114a	1.2338	1.35
95a	-6.5616	117a	1.5964	2.73

174 singlet∆E (eV): 7.56Osc. strength : 1.69E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.4102	103a	-0.1070	1.46
87a	-8.3994	102a	-0.1566	1.45
87a	-8.3994	103a	-0.1070	2.2
88a	-8.3155	103a	-0.1070	3.11
89a	-7.4137	107a	0.6456	8.86
89a	-7.4137	108a	0.6990	5.26
90a	-7.3115	109a	0.7771	5.47
91a	-7.1377	110a	0.8350	1.46
91a	-7.1377	111a	0.9338	1.21
91a	-7.1377	112a	0.9912	1.77

Warning: Σc²_i < 50 %

175 singlet∆E (eV): 7.56Osc. strength : 7.65E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.4137	107a	0.6456	11.88
89a	-7.4137	108a	0.6990	3.24
89a	-7.4137	109a	0.7771	5.74
89a	-7.4137	110a	0.8350	4.42
89a	-7.4137	113a	1.0208	6.58
90a	-7.3115	107a	0.6456	1.14
90a	-7.3115	110a	0.8350	9.22
90a	-7.3115	111a	0.9338	2.23
90a	-7.3115	113a	1.0208	2.7
91a	-7.1377	108a	0.6990	2.07

Warning: Σc²_i < 50 %

176 singlet∆E (eV): 7.58Osc. strength : 2.09E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-9.4399	97a	-1.1133	2.03
85a	-8.5651	101a	-0.2503	2.73
85a	-8.5651	102a	-0.1566	1.31
87a	-8.3994	102a	-0.1566	1.08
87a	-8.3994	103a	-0.1070	1.5
88a	-8.3155	103a	-0.1070	1.25
89a	-7.4137	108a	0.6990	2.57
89a	-7.4137	113a	1.0208	2.66
90a	-7.3115	107a	0.6456	1.08
92a	-7.0250	112a	0.9912	6.78

Warning: Σc²_i < 50 %

177 singlet∆E (eV): 7.59Osc. strength : 3.31E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-9.4399	97a	-1.1133	1.43
85a	-8.5651	101a	-0.2503	4.01
89a	-7.4137	107a	0.6456	1.32
89a	-7.4137	108a	0.6990	1.53
89a	-7.4137	109a	0.7771	2.4
89a	-7.4137	110a	0.8350	2.34
91a	-7.1377	111a	0.9338	1.28
91a	-7.1377	113a	1.0208	3.23
92a	-7.0250	114a	1.2338	3.16
93a	-6.7124	113a	1.0208	1.7

Warning: Σc²_i < 50 %

178 singlet∆E (eV): 7.59Osc. strength : 2.78E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-9.4399	97a	-1.1133	11.78
84a	-9.4399	102a	-0.1566	3.94
84a	-9.4399	103a	-0.1070	3.52
85a	-8.5651	101a	-0.2503	37.4
85a	-8.5651	102a	-0.1566	8.53
85a	-8.5651	103a	-0.1070	2.41
87a	-8.3994	104a	0.1084	1.51
92a	-7.0250	112a	0.9912	1.42
92a	-7.0250	114a	1.2338	2.76
92a	-7.0250	115a	1.2683	2.75

179 singlet∆E (eV): 7.60Osc. strength : 2.30E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.4137	112a	0.9912	1.09
89a	-7.4137	113a	1.0208	3.32
91a	-7.1377	111a	0.9338	1.47
91a	-7.1377	113a	1.0208	1.49
92a	-7.0250	114a	1.2338	3.89
92a	-7.0250	115a	1.2683	1.2
93a	-6.7124	117a	1.5964	1.73
93a	-6.7124	118a	1.6375	8.46
94a	-6.6966	113a	1.0208	2.38
94a	-6.6966	114a	1.2338	1.32

Warning: Σc²_i < 50 %

180 singlet∆E (eV): 7.61Osc. strength : 5.34E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-9.4399	97a	-1.1133	15.65
84a	-9.4399	99a	-0.7159	1.13
84a	-9.4399	100a	-0.5167	7.33
84a	-9.4399	101a	-0.2503	8.83
84a	-9.4399	102a	-0.1566	18.28
84a	-9.4399	103a	-0.1070	7.64
85a	-8.5651	101a	-0.2503	5.39
85a	-8.5651	103a	-0.1070	3.11
88a	-8.3155	103a	-0.1070	1.04
92a	-7.0250	115a	1.2683	5.3

181 singlet∆E (eV): 7.62Osc. strength : 1.17E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-9.4399	97a	-1.1133	1.56
84a	-9.4399	100a	-0.5167	1
84a	-9.4399	101a	-0.2503	1.55
84a	-9.4399	102a	-0.1566	1.8
85a	-8.5651	101a	-0.2503	7.02
89a	-7.4137	113a	1.0208	1.45
92a	-7.0250	112a	0.9912	2.81
92a	-7.0250	115a	1.2683	39.61
93a	-6.7124	117a	1.5964	1.27
94a	-6.6966	118a	1.6375	2.04

182 singlet∆E (eV): 7.63Osc. strength : 1.63E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-9.4399	102a	-0.1566	1.29
85a	-8.5651	101a	-0.2503	4.98
86a	-8.4102	103a	-0.1070	1.2
89a	-7.4137	109a	0.7771	1.98
91a	-7.1377	115a	1.2683	1.42
92a	-7.0250	115a	1.2683	1.94
94a	-6.6966	118a	1.6375	1.69
95a	-6.5616	117a	1.5964	33.99
95a	-6.5616	118a	1.6375	20.83
96a	-6.1185	121a	2.0460	2.33

183 singlet∆E (eV): 7.64Osc. strength : 7.84E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.4137	107a	0.6456	1.44
89a	-7.4137	108a	0.6990	3.72
89a	-7.4137	109a	0.7771	5.04
89a	-7.4137	110a	0.8350	1.45
89a	-7.4137	112a	0.9912	2.15
89a	-7.4137	113a	1.0208	16
90a	-7.3115	108a	0.6990	1.31
90a	-7.3115	109a	0.7771	1.27
90a	-7.3115	113a	1.0208	7.86
91a	-7.1377	111a	0.9338	2.67

Warning: Σc²_i < 50 %

184 singlet∆E (eV): 7.65Osc. strength : 1.41E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.4137	109a	0.7771	5.54
89a	-7.4137	112a	0.9912	2.08
89a	-7.4137	113a	1.0208	8.01
90a	-7.3115	113a	1.0208	2.92
92a	-7.0250	115a	1.2683	2.28
95a	-6.5616	119a	1.7831	10.47
96a	-6.1185	121a	2.0460	2.41
96a	-6.1185	122a	2.0699	1.95
96a	-6.1185	123a	2.1947	3.21
96a	-6.1185	124a	2.2347	35.51

185 singlet∆E (eV): 7.67Osc. strength : 2.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-8.3994	103a	-0.1070	1.58
89a	-7.4137	107a	0.6456	1.7
89a	-7.4137	109a	0.7771	6.21
89a	-7.4137	110a	0.8350	32.29
89a	-7.4137	113a	1.0208	1.58
90a	-7.3115	108a	0.6990	1.86
90a	-7.3115	110a	0.8350	10.13
90a	-7.3115	112a	0.9912	2.66
91a	-7.1377	107a	0.6456	1.28
91a	-7.1377	111a	0.9338	7.09

186 singlet∆E (eV): 7.68Osc. strength : 2.76E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.5651	102a	-0.1566	4.15
85a	-8.5651	103a	-0.1070	7.83
89a	-7.4137	108a	0.6990	1.12
89a	-7.4137	110a	0.8350	8.18
89a	-7.4137	111a	0.9338	1.73
90a	-7.3115	111a	0.9338	7.05
90a	-7.3115	112a	0.9912	4.39
90a	-7.3115	113a	1.0208	2.29
91a	-7.1377	108a	0.6990	2.34
91a	-7.1377	111a	0.9338	2.76

Warning: Σc²_i < 50 %

187 singlet∆E (eV): 7.69Osc. strength : 1.60E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.4137	110a	0.8350	4.7
90a	-7.3115	111a	0.9338	2.88
90a	-7.3115	113a	1.0208	4.38
91a	-7.1377	113a	1.0208	1.94
92a	-7.0250	115a	1.2683	1.85
93a	-6.7124	113a	1.0208	2.19
93a	-6.7124	114a	1.2338	1.31
93a	-6.7124	115a	1.2683	1.74
93a	-6.7124	116a	1.3145	1.17
93a	-6.7124	117a	1.5964	10.81

Warning: Σc²_i < 50 %

188 singlet∆E (eV): 7.70Osc. strength : 1.02E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-9.5825	97a	-1.1133	5.63
83a	-9.5825	100a	-0.5167	1.82
83a	-9.5825	101a	-0.2503	10.8
83a	-9.5825	102a	-0.1566	1.28
84a	-9.4399	97a	-1.1133	6.8
84a	-9.4399	102a	-0.1566	1.97
84a	-9.4399	103a	-0.1070	2.13
89a	-7.4137	110a	0.8350	1.23
89a	-7.4137	113a	1.0208	1.27
90a	-7.3115	108a	0.6990	1.14

Warning: Σc²_i < 50 %

189 singlet∆E (eV): 7.70Osc. strength : 4.78E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-9.5825	97a	-1.1133	14.57
83a	-9.5825	98a	-0.8980	1.26
83a	-9.5825	100a	-0.5167	3.6
83a	-9.5825	101a	-0.2503	23.2
83a	-9.5825	102a	-0.1566	1.56
84a	-9.4399	97a	-1.1133	7.66
84a	-9.4399	102a	-0.1566	1.71
84a	-9.4399	103a	-0.1070	1.61
85a	-8.5651	102a	-0.1566	1.02
85a	-8.5651	103a	-0.1070	2.35

190 singlet∆E (eV): 7.71Osc. strength : 3.73E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-9.5825	97a	-1.1133	3.44
83a	-9.5825	102a	-0.1566	1.45
84a	-9.4399	97a	-1.1133	5.64
84a	-9.4399	98a	-0.8980	1.27
84a	-9.4399	102a	-0.1566	1.13
84a	-9.4399	103a	-0.1070	1.33
88a	-8.3155	104a	0.1084	1.96
89a	-7.4137	112a	0.9912	1.03
89a	-7.4137	113a	1.0208	3.56
90a	-7.3115	108a	0.6990	1.15

Warning: Σc²_i < 50 %

191 singlet∆E (eV): 7.72Osc. strength : 4.97E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-9.5825	97a	-1.1133	27.73
83a	-9.5825	102a	-0.1566	3.34
83a	-9.5825	103a	-0.1070	4.44
84a	-9.4399	97a	-1.1133	9.04
84a	-9.4399	98a	-0.8980	2.45
84a	-9.4399	99a	-0.7159	1.19
84a	-9.4399	102a	-0.1566	1.4
84a	-9.4399	103a	-0.1070	1.74
89a	-7.4137	109a	0.7771	2.39
90a	-7.3115	109a	0.7771	1.14

192 singlet∆E (eV): 7.72Osc. strength : 2.15E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-9.5825	97a	-1.1133	5.05
83a	-9.5825	101a	-0.2503	2.82
84a	-9.4399	97a	-1.1133	4.27
85a	-8.5651	102a	-0.1566	9.67
85a	-8.5651	103a	-0.1070	11.37
89a	-7.4137	110a	0.8350	3.18
89a	-7.4137	111a	0.9338	2.03
89a	-7.4137	113a	1.0208	2.95
90a	-7.3115	108a	0.6990	3.13
90a	-7.3115	109a	0.7771	3.29

Warning: Σc²_i < 50 %

193 singlet∆E (eV): 7.72Osc. strength : 3.29E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-9.5825	97a	-1.1133	8.77
83a	-9.5825	100a	-0.5167	2.57
83a	-9.5825	101a	-0.2503	2.59
83a	-9.5825	102a	-0.1566	5.05
83a	-9.5825	103a	-0.1070	1.94
85a	-8.5651	102a	-0.1566	16.75
85a	-8.5651	103a	-0.1070	20.02
89a	-7.4137	108a	0.6990	1.37
89a	-7.4137	109a	0.7771	1.65
89a	-7.4137	112a	0.9912	1.13

194 singlet∆E (eV): 7.74Osc. strength : 1.25E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.5651	102a	-0.1566	4.38
85a	-8.5651	103a	-0.1070	5.15
89a	-7.4137	109a	0.7771	2.34
89a	-7.4137	113a	1.0208	5.27
90a	-7.3115	111a	0.9338	1.83
90a	-7.3115	113a	1.0208	17.18
91a	-7.1377	113a	1.0208	1.2
92a	-7.0250	116a	1.3145	4.92
95a	-6.5616	119a	1.7831	21.01
96a	-6.1185	123a	2.1947	1.55

195 singlet∆E (eV): 7.75Osc. strength : 2.31E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.3155	104a	0.1084	5.47
92a	-7.0250	116a	1.3145	2.2
93a	-6.7124	112a	0.9912	1.4
93a	-6.7124	115a	1.2683	4.44
93a	-6.7124	117a	1.5964	7.36
93a	-6.7124	118a	1.6375	1.01
93a	-6.7124	119a	1.7831	2.45
93a	-6.7124	120a	1.9020	5.8
93a	-6.7124	124a	2.2347	1.34
94a	-6.6966	112a	0.9912	1.45

Warning: Σc²_i < 50 %

196 singlet∆E (eV): 7.75Osc. strength : 8.86E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-9.5825	97a	-1.1133	5.01
83a	-9.5825	100a	-0.5167	7.23
83a	-9.5825	101a	-0.2503	15.78
83a	-9.5825	102a	-0.1566	12.13
83a	-9.5825	103a	-0.1070	2.49
84a	-9.4399	97a	-1.1133	8.45
84a	-9.4399	98a	-0.8980	5.92
84a	-9.4399	99a	-0.7159	2.5
84a	-9.4399	101a	-0.2503	3.65
84a	-9.4399	102a	-0.1566	4.93

197 singlet∆E (eV): 7.77Osc. strength : 7.23E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.4137	109a	0.7771	4.4
89a	-7.4137	112a	0.9912	5.9
89a	-7.4137	113a	1.0208	2.16
90a	-7.3115	109a	0.7771	4.14
90a	-7.3115	111a	0.9338	26.52
90a	-7.3115	112a	0.9912	4.36
90a	-7.3115	113a	1.0208	6.94
90a	-7.3115	116a	1.3145	1.35
91a	-7.1377	111a	0.9338	10.51
91a	-7.1377	112a	0.9912	1.09

198 singlet∆E (eV): 7.78Osc. strength : 5.39E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-7.3115	111a	0.9338	1.99
90a	-7.3115	113a	1.0208	4.52
91a	-7.1377	114a	1.2338	1.11
92a	-7.0250	114a	1.2338	4.11
92a	-7.0250	115a	1.2683	3.17
92a	-7.0250	116a	1.3145	11.62
94a	-6.6966	117a	1.5964	1.4
95a	-6.5616	118a	1.6375	2.73
95a	-6.5616	119a	1.7831	7.99
95a	-6.5616	120a	1.9020	9.5

Warning: Σc²_i < 50 %

199 singlet∆E (eV): 7.79Osc. strength : 2.80E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.3155	102a	-0.1566	1.39
88a	-8.3155	104a	0.1084	75.2
88a	-8.3155	106a	0.3808	1.26
88a	-8.3155	107a	0.6456	1.32
93a	-6.7124	117a	1.5964	1.17
94a	-6.6966	117a	1.5964	2.54
94a	-6.6966	120a	1.9020	1.01
96a	-6.1185	126a	2.3383	1.54

200 singlet∆E (eV): 7.80Osc. strength : 3.31E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.4137	109a	0.7771	1.52
89a	-7.4137	112a	0.9912	1.79
90a	-7.3115	112a	0.9912	5.54
90a	-7.3115	113a	1.0208	9.82
91a	-7.1377	114a	1.2338	11.15
95a	-6.5616	119a	1.7831	6.36
95a	-6.5616	120a	1.9020	29.05
95a	-6.5616	122a	2.0699	5.91
96a	-6.1185	125a	2.2783	2.29
96a	-6.1185	126a	2.3383	1.79

Final results


Total Energy	-1854.22936106	Eh
Final Single Point Energy	-1854.13531809
CPCM Dielectric	-0.06948563	Eh
Nuclear Repulsion	2507.91625036	Eh

Report data

This HTML file

Title:	/Principal_dataset/3b 3b-f_methanol__TDDFT
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328873
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C15H14N6O2S2
Calculation type:	Single point
Method:	TDDFT ( PBE0 )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

TDHF / TDDFT

Dominant contributions

SINGLET

Final results