/Principal_dataset/3f 3f-f-cation_

JOB |

Atomic coordinates [Å]

45
/Principal_dataset/3f 3f-f-cation__TDDFT
S	3.445334	-2.381826	-4.343714
S	-5.410662	1.443810	-1.363593
H	1.357450	0.022308	5.110485
N	1.559916	-3.453853	0.086448
N	-0.774696	1.580697	0.338987
O	0.473229	0.672760	-2.061974
O	-2.790012	-2.589063	-0.870745
C	-0.316420	-1.332035	0.179913
C	1.822936	0.093807	3.018993
C	1.401239	-0.264994	1.747580
C	1.040003	-0.248645	4.110669
C	0.201326	-0.943359	1.554049
C	-0.144700	-0.951415	3.946861
C	-0.569950	-1.305279	2.671567
C	-1.593156	-0.607422	-0.204604
C	-2.706819	-1.299151	-0.679407
C	-1.784527	0.769181	-0.055940
N	-3.840564	-0.666886	-1.012277
N	-2.946552	1.346951	-0.402235
C	-4.053924	0.695395	-0.928087
N	2.386998	-2.811089	-1.954982
C	2.525354	-2.004419	-3.075665
C	1.576624	-2.569259	-0.907879
N	1.816376	-0.829504	-2.941273
C	0.752035	-1.421688	-0.895775
C	0.989690	-0.521796	-1.924926
H	2.159587	-4.264346	0.073744
H	-2.017042	-3.068649	-0.548065
H	0.121536	1.049849	-1.229737
H	-0.974959	2.558675	0.500323
H	-0.636881	-2.372826	0.323368
H	2.757248	0.623172	3.155628
H	2.021501	-0.022492	0.889334
H	-0.728259	-1.221004	4.816724
O	-1.693805	-1.999994	2.403552
H	1.950524	-0.140689	-3.672981
H	2.973365	-3.636732	-1.974288
H	-3.077752	2.345996	-0.297020
H	-4.616108	-1.219145	-1.363077
H	-0.112537	1.175067	1.000638
H	1.208436	-3.176353	0.990207
C	-2.501809	-2.427167	3.498971
H	-3.332969	-2.976214	3.063436
H	-2.883541	-1.569594	4.057307
H	-1.939934	-3.086149	4.164301

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
S1	C22	1.611443
S2	C20	1.609512
H3	C11	1.083430
N4	C23	1.330967
N4	H41	1.008625
N4	H27	1.008298
N5	H30	1.011225
N5	C17	1.354357
N5	H40	1.020182
O6	C26	1.308617
O6	H29	0.979031
O7	H28	0.965198
O7	C16	1.306677
C8	H31	1.098417
C8	C15	1.517555
C8	C12	1.519006
C8	C25	1.518795
C9	C10	1.386743
C9	H32	1.082513
C9	C11	1.386367
C10	H33	1.086333
C10	C12	1.391914
C11	C13	1.387170
C12	C14	1.405240
C13	H34	1.081610
C13	C14	1.390119
C14	O35	1.348151
C15	C17	1.397770
C15	C16	1.394336
C16	N18	1.340127
C17	N19	1.343146
N18	C20	1.381456
N18	H39	1.014652
N19	H38	1.013101
N19	C20	1.388279
N21	C23	1.345962
N21	C22	1.387728
N21	H37	1.012860
C22	N24	1.378817
C23	C25	1.413157
N24	C26	1.345755
N24	H36	1.013834
C25	C26	1.387601
O35	C42	1.426636
C42	H45	1.092074
C42	H44	1.092195
C42	H43	1.087185

Total SCF energy

	Value	Units
Total Energy	-1969.19569413	Eh
Nuclear Repulsion	2941.40767495	Eh
Electronic Energy	-4910.60336908	Eh
One Electron Energy	-8496.79919304	Eh
Two Electron Energy	3586.19582397	Eh
Potential Energy	-3931.21101990	Eh
Kinetic Energy	1962.01532577	Eh
Virial Ratio	2.00365969

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	2.83298	-2.35253	0.48045
y	-3.23145	2.70906	-0.52239
z	22.57622	-20.79283	1.78339
μ [Debye]			4.87879

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root	Spin	Total energy (au)	∆E (eV)	∆E (cm-1)	nm	osc. strength	Transition dipole moment
Root	Spin	Total energy (au)	∆E (eV)	∆E (cm-1)	nm	osc. strength	x	y	z	Total
GS	Singlet	-72.367634	0.00	0	0.0000
1	singlet	-72.241490	3.43	27685	361.207	5.75E-04	-2.02E-02	-2.20E-02	-7.71E-02	8.27E-02
2	singlet	-72.240801	3.45	27836	359.245	4.94E-03	1.51E-01	1.18E-01	1.46E-01	2.41E-01
3	singlet	-72.239881	3.48	28039	356.655	3.84E-05	-5.47E-03	1.86E-02	8.52E-03	2.12E-02
4	singlet	-72.239600	3.48	28100	355.875	4.48E-05	-1.88E-02	-8.18E-03	1.00E-02	2.30E-02
5	singlet	-72.237129	3.55	28642	349.137	1.04E-04	-1.81E-02	-1.56E-02	2.49E-02	3.46E-02
6	singlet	-72.232251	3.68	29713	336.556	1.47E-02	3.93E-02	4.01E-01	2.87E-02	4.04E-01
7	singlet	-72.229476	3.76	30322	329.795	1.17E-02	-1.87E-01	1.91E-01	-2.37E-01	3.57E-01
8	singlet	-72.228581	3.78	30519	327.673	2.46E-04	5.02E-02	1.11E-02	-3.10E-03	5.14E-02
9	singlet	-72.224130	3.90	31495	317.510	5.10E-03	2.66E-02	1.46E-01	-1.76E-01	2.30E-01
10	singlet	-72.221816	3.97	32003	312.472	8.32E-04	-5.71E-02	-6.75E-02	2.69E-02	9.25E-02
11	singlet	-72.210598	4.27	34465	290.149	1.75E-02	3.38E-01	-1.19E-01	1.97E-01	4.09E-01
12	singlet	-72.208049	4.34	35025	285.514	1.58E-05	-5.23E-03	-8.84E-03	-6.57E-03	1.22E-02
13	singlet	-72.205045	4.42	35684	280.240	6.61E-03	2.15E-01	-7.63E-02	9.31E-02	2.46E-01
14	singlet	-72.204061	4.45	35900	278.555	1.05E-03	-9.78E-02	-8.09E-03	-4.02E-03	9.82E-02
15	singlet	-72.203761	4.46	35966	278.044	8.83E-05	-1.89E-02	2.12E-02	-5.90E-04	2.84E-02
16	singlet	-72.199210	4.58	36965	270.531	1.50E-02	-2.30E-01	1.24E-01	-2.55E-01	3.65E-01
17	singlet	-72.198676	4.60	37082	269.676	8.15E-02	-6.07E-01	2.26E-01	5.50E-01	8.50E-01
18	singlet	-72.188828	4.87	39243	254.823	1.66E-03	-9.71E-03	2.97E-02	1.13E-01	1.18E-01
19	singlet	-72.187089	4.91	39625	252.369	2.62E-03	9.81E-02	-5.71E-02	-9.42E-02	1.47E-01
20	singlet	-72.184514	4.98	40190	248.820	3.77E-01	1.56	-7.31E-01	-3.08E-01	1.75
21	singlet	-72.181454	5.07	40862	244.731	2.26E-01	3.12E-01	-8.21E-02	-1.31	1.35
22	singlet	-72.177962	5.16	41628	240.225	3.92E-01	1.58	-6.84E-01	-3.50E-01	1.76
23	singlet	-72.174816	5.25	42318	236.306	2.30E-01	3.08E-01	-1.86E-01	-1.29	1.33
24	singlet	-72.172927	5.30	42733	234.013	1.30E-02	-6.91E-02	5.72E-02	-3.04E-01	3.17E-01
25	singlet	-72.172131	5.32	42908	233.060	1.81E-01	-1.01	4.52E-01	-4.05E-01	1.18
26	singlet	-72.171543	5.34	43037	232.361	8.23E-02	2.93E-01	-1.79E-01	7.15E-01	7.93E-01
27	singlet	-72.170554	5.36	43254	231.196	6.68E-03	8.55E-02	-4.52E-02	2.03E-01	2.25E-01
28	singlet	-72.168601	5.42	43683	228.926	2.68E-02	-8.02E-02	-2.73E-02	4.41E-01	4.49E-01
29	singlet	-72.164418	5.53	44601	224.214	6.63E-03	-3.16E-02	-7.30E-02	2.06E-01	2.21E-01
30	singlet	-72.163844	5.55	44727	223.583	3.17E-02	4.02E-01	-2.62E-01	-5.31E-02	4.83E-01
31	singlet	-72.162378	5.59	45048	221.985	4.55E-02	-1.07E-01	1.73E-01	-5.39E-01	5.76E-01
32	singlet	-72.160242	5.64	45517	219.700	2.25E-02	-8.06E-02	3.03E-02	3.94E-01	4.03E-01
33	singlet	-72.159729	5.66	45630	219.157	6.76E-03	-1.27E-01	1.30E-01	-1.24E-01	2.20E-01
34	singlet	-72.157018	5.73	46225	216.337	4.80E-04	-2.15E-02	-4.14E-02	-3.51E-02	5.84E-02
35	singlet	-72.154079	5.81	46870	213.359	5.98E-02	-5.38E-01	-1.52E-01	-3.27E-01	6.48E-01
36	singlet	-72.151337	5.89	47472	210.655	3.04E-03	-1.40E-01	-2.02E-02	3.03E-02	1.45E-01
37	singlet	-72.149528	5.93	47869	208.908	1.59E-02	-1.84E-01	2.63E-01	-8.10E-02	3.31E-01
38	singlet	-72.148981	5.95	47989	208.385	2.20E-03	-9.16E-02	-5.79E-02	-5.79E-02	1.22E-01
39	singlet	-72.148250	5.97	48149	207.691	1.65E-01	-1.17E-01	-9.49E-01	4.65E-01	1.06
40	singlet	-72.147591	5.99	48294	207.068	2.34E-02	3.19E-01	-1.81E-01	-1.57E-01	4.00E-01
41	singlet	-72.145752	6.04	48697	205.352	7.63E-02	6.44E-01	1.36E-01	2.86E-01	7.18E-01
42	singlet	-72.144214	6.08	49035	203.939	3.65E-03	9.49E-02	7.06E-03	1.24E-01	1.56E-01
43	singlet	-72.142955	6.11	49311	202.796	1.02E-02	1.03E-01	6.31E-02	2.31E-01	2.61E-01
44	singlet	-72.142525	6.13	49406	202.408	1.46E-03	4.68E-03	-2.02E-02	-9.67E-02	9.89E-02
45	singlet	-72.141582	6.15	49613	201.564	4.07E-02	1.90E-01	-3.93E-01	2.80E-01	5.20E-01
46	singlet	-72.140719	6.17	49802	200.797	2.69E-03	-7.37E-02	-9.41E-02	5.92E-02	1.33E-01
47	singlet	-72.139902	6.20	49981	200.077	1.13E-02	-1.45E-01	8.18E-02	2.17E-01	2.73E-01
48	singlet	-72.139585	6.21	50051	199.799	4.54E-03	5.19E-03	1.72E-01	2.11E-03	1.72E-01
49	singlet	-72.139231	6.22	50128	199.490	1.53E-03	-3.70E-02	-9.33E-02	-2.59E-03	1.00E-01
50	singlet	-72.136616	6.29	50702	197.231	2.57E-02	-3.38E-01	-1.51E-01	-1.71E-01	4.09E-01
51	singlet	-72.136004	6.30	50837	196.710	7.88E-03	-1.95E-01	-3.65E-02	1.07E-01	2.25E-01
52	singlet	-72.135134	6.33	51028	195.974	4.27E-02	-3.44E-01	-3.88E-01	-7.60E-02	5.24E-01
53	singlet	-72.135018	6.33	51053	195.876	1.21E-02	6.06E-02	1.36E-01	2.36E-01	2.79E-01
54	singlet	-72.134116	6.35	51251	195.120	1.89E-02	-2.20E-01	5.24E-02	-2.65E-01	3.48E-01
55	singlet	-72.133412	6.37	51406	194.533	3.87E-02	-1.15E-02	9.17E-02	-4.89E-01	4.98E-01
56	singlet	-72.133074	6.38	51480	194.253	3.51E-02	-2.62E-01	-1.54E-01	3.64E-01	4.74E-01
57	singlet	-72.130820	6.44	51975	192.404	3.32E-02	3.00E-01	-2.89E-01	1.92E-01	4.59E-01
58	singlet	-72.129781	6.47	52203	191.563	9.27E-03	-3.52E-02	2.36E-01	3.36E-02	2.41E-01
59	singlet	-72.128479	6.51	52488	190.520	1.44E-02	1.62E-01	-1.03E-01	-2.31E-01	3.01E-01
60	singlet	-72.124077	6.63	53454	187.077	2.34E-02	2.55E-01	-2.52E-02	-2.80E-01	3.80E-01
61	singlet	-72.123187	6.65	53650	186.396	8.57E-03	-9.18E-02	1.55E-01	1.41E-01	2.29E-01
62	singlet	-72.121511	6.70	54018	185.127	1.17E-02	1.52E-01	2.10E-01	-6.16E-02	2.67E-01
63	singlet	-72.121326	6.70	54058	184.988	1.31E-02	-1.62E-01	2.10E-01	9.83E-02	2.83E-01
64	singlet	-72.121078	6.71	54113	184.802	7.05E-03	-7.54E-02	1.66E-01	9.74E-02	2.07E-01
65	singlet	-72.120806	6.72	54172	184.598	2.85E-02	-1.40E-01	-3.46E-01	1.84E-01	4.16E-01
66	singlet	-72.120134	6.73	54320	184.097	7.10E-02	-1.91E-01	3.88E-01	-4.93E-01	6.56E-01
67	singlet	-72.118419	6.78	54696	182.830	1.82E-03	-1.26E-02	-9.14E-02	4.97E-02	1.04E-01
68	singlet	-72.117902	6.80	54810	182.451	7.56E-02	-5.51E-01	-3.87E-01	-2.40E-02	6.74E-01
69	singlet	-72.116213	6.84	55180	181.226	2.91E-03	3.18E-02	5.49E-02	-1.15E-01	1.31E-01
70	singlet	-72.116107	6.84	55204	181.150	2.46E-02	-3.04E-01	-2.31E-01	2.04E-02	3.83E-01
71	singlet	-72.115751	6.85	55282	180.893	4.94E-02	2.36E-01	3.24E-01	-3.65E-01	5.42E-01
72	singlet	-72.115352	6.86	55369	180.608	3.93E-03	1.17E-03	1.52E-01	-1.52E-02	1.52E-01
73	singlet	-72.115182	6.87	55407	180.486	4.08E-03	1.02E-01	1.04E-01	5.46E-02	1.55E-01
74	singlet	-72.114464	6.89	55564	179.974	1.25E-02	-1.45E-01	-1.13E-01	2.01E-01	2.72E-01
75	singlet	-72.112794	6.93	55931	178.794	1.36E-01	8.80E-02	-3.89E-01	-8.01E-01	8.95E-01
76	singlet	-72.111853	6.96	56137	178.137	5.89E-02	4.55E-01	1.93E-02	3.71E-01	5.88E-01
77	singlet	-72.111647	6.97	56182	177.993	2.28E-03	9.68E-02	-4.16E-02	-4.78E-02	1.15E-01
78	singlet	-72.110961	6.98	56333	177.518	7.80E-02	-5.12E-01	-1.88E-01	-3.98E-01	6.75E-01
79	singlet	-72.110375	7.00	56462	177.113	9.13E-03	1.63E-01	-4.63E-02	1.55E-01	2.30E-01
80	singlet	-72.109722	7.02	56605	176.665	1.33E-01	-5.53E-01	-1.18E-01	-6.75E-01	8.81E-01
81	singlet	-72.109553	7.02	56642	176.549	1.44E-01	-8.98E-01	1.15E-01	1.33E-01	9.15E-01
82	singlet	-72.108977	7.04	56768	176.156	1.40E-02	-1.63E-01	-2.24E-01	6.49E-02	2.85E-01
83	singlet	-72.108807	7.04	56806	176.040	1.72E-03	-2.42E-02	-8.54E-02	4.58E-02	9.99E-02
84	singlet	-72.108345	7.06	56907	175.727	7.38E-02	5.46E-01	2.24E-01	-2.79E-01	6.53E-01
85	singlet	-72.107301	7.08	57136	175.022	1.18E-01	-3.30E-01	-1.94E-01	-7.30E-01	8.25E-01
86	singlet	-72.106498	7.11	57312	174.484	2.67E-03	-6.59E-03	2.00E-02	-1.22E-01	1.23E-01
87	singlet	-72.105816	7.12	57462	174.029	1.25E-02	-3.08E-03	-2.07E-01	1.69E-01	2.68E-01
88	singlet	-72.105226	7.14	57592	173.638	6.90E-02	-3.88E-01	6.91E-03	-4.93E-01	6.28E-01
89	singlet	-72.105014	7.15	57638	173.497	1.27E-02	-8.72E-03	2.85E-02	-2.67E-01	2.69E-01
90	singlet	-72.104054	7.17	57849	172.866	4.31E-02	4.90E-01	3.47E-02	-6.18E-02	4.95E-01
91	singlet	-72.103827	7.18	57899	172.717	1.74E-02	-3.07E-01	-2.21E-02	6.15E-02	3.14E-01
92	singlet	-72.102115	7.23	58275	171.603	4.16E-02	3.49E-01	-2.89E-02	-3.34E-01	4.85E-01
93	singlet	-72.101585	7.24	58391	171.261	3.12E-03	1.88E-02	-7.04E-02	-1.10E-01	1.32E-01
94	singlet	-72.101181	7.25	58479	171.002	3.61E-02	4.48E-01	4.00E-02	3.08E-02	4.51E-01
95	singlet	-72.100168	7.28	58702	170.354	1.27E-02	1.07E-01	4.22E-02	-2.40E-01	2.67E-01
96	singlet	-72.099863	7.29	58769	170.160	4.18E-03	1.07E-01	-6.73E-02	-8.60E-02	1.53E-01
97	singlet	-72.099371	7.30	58877	169.848	8.77E-03	1.18E-01	-1.84E-01	3.02E-02	2.21E-01
98	singlet	-72.098795	7.32	59003	169.484	3.14E-02	1.54E-02	-3.59E-01	-2.14E-01	4.19E-01
99	singlet	-72.098741	7.32	59015	169.450	1.03E-02	-1.59E-01	1.58E-01	-8.39E-02	2.39E-01
100	singlet	-72.098485	7.32	59071	169.289	1.04E-02	1.34E-01	-1.99E-01	-1.01E-02	2.40E-01
101	singlet	-72.097841	7.34	59213	168.885	3.01E-02	1.64E-01	-3.14E-01	2.03E-01	4.09E-01
102	singlet	-72.096539	7.38	59498	168.074	4.21E-02	-3.73E-01	4.62E-02	3.02E-01	4.83E-01
103	singlet	-72.096329	7.38	59544	167.944	3.22E-02	3.43E-01	-2.24E-01	-9.96E-02	4.22E-01
104	singlet	-72.095436	7.41	59740	167.393	1.15E-02	-1.59E-01	1.68E-01	-9.95E-02	2.52E-01
105	singlet	-72.095341	7.41	59761	167.335	4.37E-02	2.16E-01	1.13E-01	4.25E-01	4.90E-01
106	singlet	-72.095236	7.41	59784	167.270	6.61E-03	-9.36E-02	1.19E-01	-1.16E-01	1.90E-01
107	singlet	-72.094900	7.42	59858	167.064	1.91E-02	2.82E-01	1.12E-02	1.58E-01	3.24E-01
108	singlet	-72.094612	7.43	59921	166.887	3.51E-02	3.85E-01	1.30E-01	-1.66E-01	4.39E-01
109	singlet	-72.094243	7.44	60002	166.662	2.06E-02	1.84E-01	2.19E-01	-1.76E-01	3.36E-01
110	singlet	-72.093885	7.45	60081	166.444	3.62E-02	-3.18E-02	-4.12E-01	-1.66E-01	4.45E-01
111	singlet	-72.093504	7.46	60164	166.213	6.52E-02	-2.43E-01	-3.27E-01	-4.36E-01	5.97E-01
112	singlet	-72.093247	7.47	60221	166.057	1.29E-02	8.85E-02	2.31E-02	2.50E-01	2.66E-01
113	singlet	-72.091931	7.50	60510	165.265	7.43E-02	5.61E-01	-2.55E-01	-1.55E-01	6.36E-01
114	singlet	-72.091433	7.52	60619	164.967	8.57E-03	8.66E-02	1.96E-01	2.42E-02	2.15E-01
115	singlet	-72.091421	7.52	60622	164.959	5.62E-02	2.01E-01	5.04E-01	-1.03E-01	5.52E-01
116	singlet	-72.090668	7.54	60787	164.511	2.95E-02	2.27E-01	-2.91E-01	-1.53E-01	4.00E-01
117	singlet	-72.090307	7.55	60866	164.297	1.40E-02	-1.24E-01	-9.45E-02	2.26E-01	2.75E-01
118	singlet	-72.089625	7.56	61016	163.894	7.40E-02	4.82E-01	3.83E-01	1.42E-01	6.32E-01
119	singlet	-72.089260	7.57	61096	163.679	1.59E-01	-2.86E-01	-8.79E-01	-4.80E-02	9.25E-01
120	singlet	-72.089196	7.58	61110	163.641	3.41E-02	-3.84E-02	4.19E-01	-7.93E-02	4.28E-01
121	singlet	-72.088696	7.59	61220	163.348	3.03E-02	2.27E-02	2.21E-02	-4.02E-01	4.03E-01
122	singlet	-72.087979	7.61	61377	162.929	5.24E-02	2.25E-02	5.27E-01	4.78E-02	5.30E-01
123	singlet	-72.087209	7.63	61546	162.482	6.42E-02	-3.62E-01	-3.61E-01	2.86E-01	5.86E-01
124	singlet	-72.085991	7.66	61813	161.779	5.16E-03	3.87E-03	-1.59E-01	-4.55E-02	1.65E-01
125	singlet	-72.085549	7.68	61910	161.526	3.47E-03	1.18E-01	-3.17E-02	5.73E-02	1.35E-01
126	singlet	-72.084541	7.70	62132	160.951	1.88E-02	1.28E-01	2.84E-01	5.21E-02	3.16E-01
127	singlet	-72.084340	7.71	62176	160.836	8.62E-03	-2.67E-02	1.89E-01	-9.53E-02	2.13E-01
128	singlet	-72.083662	7.73	62325	160.452	8.83E-03	7.76E-02	1.76E-01	9.69E-02	2.16E-01
129	singlet	-72.083283	7.74	62408	160.238	2.04E-02	1.49E-01	2.38E-01	-1.68E-01	3.28E-01
130	singlet	-72.083031	7.74	62463	160.096	5.52E-03	-1.77E-02	4.30E-03	-1.69E-01	1.70E-01
131	singlet	-72.082202	7.77	62645	159.632	4.20E-03	1.30E-01	3.38E-02	-6.16E-02	1.48E-01
132	singlet	-72.081691	7.78	62757	159.346	1.45E-02	-9.98E-02	2.57E-01	1.58E-02	2.76E-01
133	singlet	-72.081490	7.79	62801	159.234	2.16E-02	-2.02E-01	1.81E-01	-1.98E-01	3.36E-01
134	singlet	-72.080949	7.80	62920	158.934	4.58E-02	-2.16E-01	2.16E-01	-3.82E-01	4.89E-01
135	singlet	-72.080335	7.82	63055	158.594	7.60E-03	-9.86E-02	5.79E-02	1.63E-01	1.99E-01
136	singlet	-72.079783	7.83	63176	158.290	2.80E-03	4.01E-02	8.00E-02	-8.11E-02	1.20E-01
137	singlet	-72.079434	7.84	63252	158.099	5.51E-02	-2.39E-01	1.90E-01	4.39E-01	5.35E-01
138	singlet	-72.079041	7.85	63339	157.883	1.28E-02	2.19E-01	-6.25E-02	1.20E-01	2.58E-01
139	singlet	-72.078824	7.86	63386	157.764	2.66E-02	2.11E-01	-1.00E-01	2.88E-01	3.71E-01
140	singlet	-72.078525	7.87	63452	157.601	1.84E-02	-2.24E-01	2.92E-02	-2.11E-01	3.09E-01
141	singlet	-72.077976	7.88	63572	157.303	3.66E-03	-8.18E-02	-6.49E-02	-8.98E-02	1.37E-01
142	singlet	-72.077660	7.89	63642	157.131	1.06E-02	-7.20E-02	2.12E-01	7.03E-02	2.34E-01
143	singlet	-72.077450	7.90	63688	157.018	1.45E-02	2.59E-01	-5.41E-02	7.18E-02	2.74E-01
144	singlet	-72.076539	7.92	63888	156.526	1.36E-02	-8.27E-02	1.51E-01	2.01E-01	2.65E-01
145	singlet	-72.076108	7.93	63982	156.294	1.04E-01	-1.19E-01	6.80E-02	7.18E-01	7.31E-01
146	singlet	-72.075804	7.94	64049	156.132	3.03E-03	-3.55E-02	-5.30E-03	-1.19E-01	1.24E-01
147	singlet	-72.075273	7.96	64166	155.848	1.30E-02	-2.41E-01	-7.95E-02	-4.80E-02	2.59E-01
148	singlet	-72.074481	7.98	64340	155.427	4.62E-03	3.06E-02	-3.38E-02	1.46E-01	1.53E-01
149	singlet	-72.074271	7.98	64385	155.316	7.60E-03	-1.48E-01	-7.38E-02	-1.06E-01	1.97E-01
150	singlet	-72.074220	7.98	64397	155.289	1.14E-02	-1.77E-01	-9.44E-02	1.34E-01	2.41E-01
151	singlet	-72.072246	8.04	64830	154.251	1.23E-02	-1.47E-01	2.88E-02	2.00E-01	2.50E-01
152	singlet	-72.072114	8.04	64859	154.183	1.87E-02	-2.00E-01	3.96E-02	2.31E-01	3.08E-01
153	singlet	-72.072038	8.04	64876	154.143	7.43E-03	9.01E-02	-3.01E-02	1.69E-01	1.94E-01
154	singlet	-72.071426	8.06	65010	153.824	1.02E-02	-1.74E-01	2.15E-02	1.46E-01	2.28E-01
155	singlet	-72.071164	8.07	65068	153.688	1.62E-02	1.24E-01	-1.44E-01	2.14E-01	2.87E-01
156	singlet	-72.071033	8.07	65096	153.620	3.40E-02	4.53E-03	4.15E-01	-6.98E-03	4.15E-01
157	singlet	-72.070805	8.08	65146	153.502	8.66E-03	-7.29E-02	-7.03E-02	1.83E-01	2.09E-01
158	singlet	-72.070419	8.09	65231	153.303	4.05E-03	-1.14E-01	7.48E-02	-4.24E-02	1.43E-01
159	singlet	-72.070276	8.09	65262	153.229	2.12E-02	5.44E-02	5.08E-02	-3.18E-01	3.27E-01
160	singlet	-72.069867	8.10	65352	153.019	3.07E-02	1.01E-01	-1.33E-01	3.55E-01	3.93E-01
161	singlet	-72.069310	8.12	65474	152.733	5.23E-02	9.64E-02	-9.15E-02	-4.95E-01	5.12E-01
162	singlet	-72.069226	8.12	65493	152.690	5.06E-02	-1.48E-01	1.88E-01	-4.43E-01	5.04E-01
163	singlet	-72.068702	8.13	65608	152.422	5.00E-02	-5.85E-02	-2.79E-01	4.12E-01	5.01E-01
164	singlet	-72.068059	8.15	65749	152.096	1.39E-02	6.71E-02	1.21E-01	-2.25E-01	2.64E-01
165	singlet	-72.067554	8.17	65860	151.839	1.88E-02	2.48E-01	1.41E-01	-1.13E-01	3.07E-01
166	singlet	-72.067513	8.17	65869	151.819	3.06E-02	-2.34E-01	-1.33E-01	2.83E-01	3.91E-01
167	singlet	-72.067426	8.17	65888	151.775	4.68E-03	-4.57E-02	-1.44E-01	-1.73E-02	1.52E-01
168	singlet	-72.067011	8.18	65979	151.565	2.45E-02	-1.53E-01	-2.94E-01	1.09E-01	3.49E-01
169	singlet	-72.066933	8.18	65996	151.526	7.38E-03	1.20E-01	-1.75E-02	-1.48E-01	1.91E-01
170	singlet	-72.066632	8.19	66062	151.374	4.56E-03	1.46E-01	3.62E-02	-3.01E-03	1.50E-01
171	singlet	-72.065902	8.21	66222	151.008	2.75E-02	1.20E-01	3.49E-01	1.22E-02	3.69E-01
172	singlet	-72.065757	8.21	66254	150.936	2.23E-02	1.79E-01	1.90E-01	2.06E-01	3.33E-01
173	singlet	-72.065353	8.23	66343	150.734	6.21E-03	9.52E-02	-1.34E-01	6.09E-02	1.75E-01
174	singlet	-72.065118	8.23	66394	150.617	1.32E-02	-7.51E-02	-3.73E-02	2.42E-01	2.56E-01
175	singlet	-72.064701	8.24	66486	150.409	1.41E-02	2.19E-01	-4.42E-02	1.40E-01	2.64E-01
176	singlet	-72.064359	8.25	66561	150.240	2.90E-03	-1.10E-01	4.47E-03	-4.66E-02	1.19E-01
177	singlet	-72.064006	8.26	66638	150.065	7.53E-03	1.56E-01	-7.38E-02	8.61E-02	1.92E-01
178	singlet	-72.063779	8.27	66688	149.953	7.36E-03	-8.52E-02	1.68E-01	2.75E-02	1.90E-01
179	singlet	-72.063260	8.28	66802	149.697	4.50E-03	1.50E-02	1.10E-01	9.84E-02	1.48E-01
180	singlet	-72.062678	8.30	66930	149.412	8.36E-04	4.85E-02	3.25E-02	-2.63E-02	6.41E-02
181	singlet	-72.062537	8.30	66961	149.342	2.15E-02	1.52E-01	-2.47E-01	1.45E-01	3.25E-01
182	singlet	-72.061436	8.33	67203	148.805	6.01E-03	9.20E-04	-1.64E-01	4.97E-02	1.71E-01
183	singlet	-72.061274	8.34	67238	148.727	6.30E-03	7.41E-02	-1.09E-01	1.16E-01	1.75E-01
184	singlet	-72.060598	8.35	67386	148.399	1.27E-02	1.91E-01	-6.55E-02	-1.45E-01	2.49E-01
185	singlet	-72.060227	8.36	67468	148.220	4.88E-02	2.34E-01	3.39E-01	-2.61E-01	4.88E-01
186	singlet	-72.059303	8.39	67671	147.776	2.99E-03	3.26E-03	-6.40E-02	-1.02E-01	1.20E-01
187	singlet	-72.058871	8.40	67765	147.569	6.46E-03	-3.29E-02	1.07E-02	-1.73E-01	1.77E-01
188	singlet	-72.058424	8.41	67863	147.356	1.07E-03	1.73E-02	4.20E-02	5.59E-02	7.21E-02
189	singlet	-72.058307	8.42	67889	147.300	9.51E-03	1.81E-01	-1.14E-01	1.21E-02	2.14E-01
190	singlet	-72.057811	8.43	67998	147.065	1.30E-02	1.86E-01	8.09E-03	1.68E-01	2.51E-01
191	singlet	-72.057607	8.44	68043	146.968	1.54E-02	1.62E-01	-2.00E-01	-9.14E-02	2.73E-01
192	singlet	-72.057189	8.45	68135	146.770	1.71E-03	7.03E-02	-4.79E-02	-3.20E-02	9.09E-02
193	singlet	-72.056646	8.46	68254	146.513	2.64E-02	-2.04E-01	2.24E-02	2.91E-01	3.57E-01
194	singlet	-72.056376	8.47	68313	146.386	1.36E-02	1.21E-01	1.91E-01	1.19E-01	2.56E-01
195	singlet	-72.056260	8.47	68338	146.332	5.42E-03	-1.22E-01	3.64E-02	-9.88E-02	1.61E-01
196	singlet	-72.055460	8.49	68514	145.957	1.12E-02	1.77E-01	-1.14E-02	1.49E-01	2.32E-01
197	singlet	-72.055331	8.50	68542	145.897	9.70E-04	-1.05E-02	1.55E-02	6.56E-02	6.82E-02
198	singlet	-72.054896	8.51	68638	145.694	3.43E-03	-7.45E-02	-3.59E-02	-9.80E-02	1.28E-01
199	singlet	-72.054630	8.52	68696	145.570	7.29E-03	-2.00E-05	-2.54E-02	-1.85E-01	1.87E-01
200	singlet	-72.054297	8.53	68769	145.415	1.66E-02	-2.45E-01	1.09E-01	8.56E-02	2.82E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.43Osc. strength : 5.75E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-12.9015	105a	-8.4269	2.52
102a	-12.8665	105a	-8.4269	71.12
102a	-12.8665	107a	-7.7617	11.77
103a	-12.7053	105a	-8.4269	12.09

2 singlet∆E (eV): 3.45Osc. strength : 4.94E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-12.9015	105a	-8.4269	2.24
102a	-12.8665	105a	-8.4269	8.39
102a	-12.8665	107a	-7.7617	2.39
103a	-12.7053	105a	-8.4269	82.94
104a	-12.6400	105a	-8.4269	2.29

3 singlet∆E (eV): 3.48Osc. strength : 3.84E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
104a	-12.6400	106a	-8.0304	1.47
104a	-12.6400	107a	-7.7617	13.88
104a	-12.6400	108a	-7.5006	80.9

4 singlet∆E (eV): 3.48Osc. strength : 4.48E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-12.9015	107a	-7.7617	3.88
102a	-12.8665	105a	-8.4269	14.01
102a	-12.8665	106a	-8.0304	6.87
102a	-12.8665	107a	-7.7617	67.76
102a	-12.8665	108a	-7.5006	4.17

5 singlet∆E (eV): 3.55Osc. strength : 1.04E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
103a	-12.7053	105a	-8.4269	1.45
104a	-12.6400	105a	-8.4269	38.26
104a	-12.6400	106a	-8.0304	56.87
104a	-12.6400	108a	-7.5006	2.54

6 singlet∆E (eV): 3.68Osc. strength : 1.47E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-13.1493	105a	-8.4269	60.77
100a	-13.1493	106a	-8.0304	1.65
101a	-12.9015	105a	-8.4269	32.88
102a	-12.8665	105a	-8.4269	1.49

7 singlet∆E (eV): 3.76Osc. strength : 1.17E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-13.1493	105a	-8.4269	23.13
101a	-12.9015	105a	-8.4269	28.45
101a	-12.9015	106a	-8.0304	30.21
102a	-12.8665	105a	-8.4269	1.47
102a	-12.8665	106a	-8.0304	2.3
103a	-12.7053	106a	-8.0304	10.44

8 singlet∆E (eV): 3.78Osc. strength : 2.46E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
103a	-12.7053	105a	-8.4269	1.14
104a	-12.6400	105a	-8.4269	58.7
104a	-12.6400	106a	-8.0304	39.28

9 singlet∆E (eV): 3.90Osc. strength : 5.10E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-13.1493	105a	-8.4269	9.56
100a	-13.1493	106a	-8.0304	1.35
101a	-12.9015	105a	-8.4269	25.14
101a	-12.9015	106a	-8.0304	10.15
102a	-12.8665	105a	-8.4269	1.35
102a	-12.8665	106a	-8.0304	1.04
103a	-12.7053	106a	-8.0304	49.24

10 singlet∆E (eV): 3.97Osc. strength : 8.32E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-13.1493	105a	-8.4269	1.7
100a	-13.1493	106a	-8.0304	1.06
101a	-12.9015	105a	-8.4269	6.87
101a	-12.9015	106a	-8.0304	46.52
102a	-12.8665	106a	-8.0304	2.53
103a	-12.7053	106a	-8.0304	38.62

11 singlet∆E (eV): 4.27Osc. strength : 1.75E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-12.9015	107a	-7.7617	2.17
103a	-12.7053	107a	-7.7617	93.73
104a	-12.6400	107a	-7.7617	2.21

12 singlet∆E (eV): 4.34Osc. strength : 1.58E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-12.9015	106a	-8.0304	5.45
102a	-12.8665	105a	-8.4269	1.66
102a	-12.8665	106a	-8.0304	86.61
102a	-12.8665	107a	-7.7617	5.42

13 singlet∆E (eV): 4.42Osc. strength : 6.61E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.6823	105a	-8.4269	52.67
100a	-13.1493	105a	-8.4269	2.19
100a	-13.1493	106a	-8.0304	40.67
101a	-12.9015	106a	-8.0304	2.35

14 singlet∆E (eV): 4.45Osc. strength : 1.05E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.6823	105a	-8.4269	44.89
100a	-13.1493	106a	-8.0304	51.04
100a	-13.1493	107a	-7.7617	1.12
101a	-12.9015	106a	-8.0304	1.16

15 singlet∆E (eV): 4.46Osc. strength : 8.83E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
103a	-12.7053	107a	-7.7617	2.06
104a	-12.6400	106a	-8.0304	1.51
104a	-12.6400	107a	-7.7617	83.11
104a	-12.6400	108a	-7.5006	12.98

16 singlet∆E (eV): 4.58Osc. strength : 1.50E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-12.9015	107a	-7.7617	32.32
102a	-12.8665	107a	-7.7617	2.03
103a	-12.7053	108a	-7.5006	62.01

17 singlet∆E (eV): 4.60Osc. strength : 8.15E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-12.9015	107a	-7.7617	53.95
101a	-12.9015	108a	-7.5006	5.13
102a	-12.8665	107a	-7.7617	3.2
103a	-12.7053	107a	-7.7617	1.72
103a	-12.7053	108a	-7.5006	31.61

18 singlet∆E (eV): 4.87Osc. strength : 1.66E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.6823	106a	-8.0304	95.99
103a	-12.7053	109a	-6.7758	1.37

19 singlet∆E (eV): 4.91Osc. strength : 2.62E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-12.9015	108a	-7.5006	3.47
102a	-12.8665	107a	-7.7617	5.31
102a	-12.8665	108a	-7.5006	90.48

20 singlet∆E (eV): 4.98Osc. strength : 3.77E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.6823	107a	-7.7617	1.44
100a	-13.1493	107a	-7.7617	34.86
100a	-13.1493	108a	-7.5006	23.93
101a	-12.9015	107a	-7.7617	1.58
101a	-12.9015	108a	-7.5006	28.12
103a	-12.7053	108a	-7.5006	1
103a	-12.7053	109a	-6.7758	2.52

21 singlet∆E (eV): 5.07Osc. strength : 2.26E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.6823	106a	-8.0304	1.63
99a	-13.6823	111a	-6.1729	8.83
101a	-12.9015	108a	-7.5006	8.91
101a	-12.9015	109a	-6.7758	1.72
103a	-12.7053	109a	-6.7758	69
104a	-12.6400	109a	-6.7758	2.02

22 singlet∆E (eV): 5.16Osc. strength : 3.92E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.6823	107a	-7.7617	10.98
100a	-13.1493	107a	-7.7617	11.05
100a	-13.1493	108a	-7.5006	65.76
101a	-12.9015	108a	-7.5006	3.79

23 singlet∆E (eV): 5.25Osc. strength : 2.30E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.6823	107a	-7.7617	30.08
99a	-13.6823	108a	-7.5006	2.87
99a	-13.6823	111a	-6.1729	1.36
100a	-13.1493	107a	-7.7617	12.46
100a	-13.1493	108a	-7.5006	3.81
101a	-12.9015	108a	-7.5006	26.67
101a	-12.9015	109a	-6.7758	1.93
102a	-12.8665	108a	-7.5006	1.41
103a	-12.7053	109a	-6.7758	3.77
104a	-12.6400	109a	-6.7758	3.28

24 singlet∆E (eV): 5.30Osc. strength : 1.30E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.6823	107a	-7.7617	4.47
99a	-13.6823	111a	-6.1729	1.13
101a	-12.9015	109a	-6.7758	3.64
103a	-12.7053	109a	-6.7758	3.29
103a	-12.7053	110a	-6.5116	79.13
104a	-12.6400	110a	-6.5116	1.46

25 singlet∆E (eV): 5.32Osc. strength : 1.81E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-14.5766	105a	-8.4269	1.05
99a	-13.6823	107a	-7.7617	41.43
99a	-13.6823	108a	-7.5006	2.27
100a	-13.1493	107a	-7.7617	13.3
100a	-13.1493	108a	-7.5006	1.92
101a	-12.9015	108a	-7.5006	1.24
101a	-12.9015	109a	-6.7758	1.47
102a	-12.8665	109a	-6.7758	3.22
103a	-12.7053	110a	-6.5116	1.86
104a	-12.6400	109a	-6.7758	22.72

26 singlet∆E (eV): 5.34Osc. strength : 8.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.6823	107a	-7.7617	7.07
99a	-13.6823	108a	-7.5006	2.89
100a	-13.1493	107a	-7.7617	6.84
101a	-12.9015	108a	-7.5006	5.61
101a	-12.9015	109a	-6.7758	3.25
102a	-12.8665	109a	-6.7758	2.37
103a	-12.7053	109a	-6.7758	1.3
104a	-12.6400	109a	-6.7758	63.49
104a	-12.6400	110a	-6.5116	1.83

27 singlet∆E (eV): 5.36Osc. strength : 6.68E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-14.5766	105a	-8.4269	95.11

28 singlet∆E (eV): 5.42Osc. strength : 2.68E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.6823	108a	-7.5006	2.68
101a	-12.9015	108a	-7.5006	1.56
101a	-12.9015	109a	-6.7758	69.42
101a	-12.9015	110a	-6.5116	7.88
102a	-12.8665	109a	-6.7758	3.88
103a	-12.7053	109a	-6.7758	1.85
103a	-12.7053	110a	-6.5116	4.51

29 singlet∆E (eV): 5.53Osc. strength : 6.63E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.6823	108a	-7.5006	9.7
102a	-12.8665	109a	-6.7758	1.62
103a	-12.7053	110a	-6.5116	1.36
104a	-12.6400	109a	-6.7758	4.95
104a	-12.6400	110a	-6.5116	75.84
104a	-12.6400	111a	-6.1729	1.63
104a	-12.6400	113a	-5.6430	2.02

30 singlet∆E (eV): 5.55Osc. strength : 3.17E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.6823	108a	-7.5006	10.42
101a	-12.9015	109a	-6.7758	6.83
102a	-12.8665	109a	-6.7758	68.9
102a	-12.8665	110a	-6.5116	2.68
102a	-12.8665	112a	-5.9769	1.81
104a	-12.6400	110a	-6.5116	4.75

31 singlet∆E (eV): 5.59Osc. strength : 4.55E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.6823	108a	-7.5006	61.32
100a	-13.1493	107a	-7.7617	3.01
100a	-13.1493	109a	-6.7758	3.8
101a	-12.9015	108a	-7.5006	2.82
101a	-12.9015	110a	-6.5116	4.92
102a	-12.8665	109a	-6.7758	9.04
102a	-12.8665	110a	-6.5116	1.59
102a	-12.8665	112a	-5.9769	1.08
104a	-12.6400	110a	-6.5116	4.08

32 singlet∆E (eV): 5.64Osc. strength : 2.25E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-13.1493	109a	-6.7758	28.64
100a	-13.1493	110a	-6.5116	1.77
101a	-12.9015	109a	-6.7758	4.05
101a	-12.9015	110a	-6.5116	51.56
102a	-12.8665	110a	-6.5116	5.7
103a	-12.7053	110a	-6.5116	1.13

33 singlet∆E (eV): 5.66Osc. strength : 6.76E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.6823	108a	-7.5006	3.97
100a	-13.1493	109a	-6.7758	56.12
100a	-13.1493	110a	-6.5116	4.88
101a	-12.9015	109a	-6.7758	1.24
101a	-12.9015	110a	-6.5116	19.78
102a	-12.8665	109a	-6.7758	1.13
102a	-12.8665	110a	-6.5116	1.3
103a	-12.7053	109a	-6.7758	1.09
103a	-12.7053	111a	-6.1729	1.16

34 singlet∆E (eV): 5.73Osc. strength : 4.80E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.9221	105a	-8.4269	2.81
101a	-12.9015	110a	-6.5116	6.39
102a	-12.8665	109a	-6.7758	5.26
102a	-12.8665	110a	-6.5116	75.52
102a	-12.8665	112a	-5.9769	5.53

35 singlet∆E (eV): 5.81Osc. strength : 5.98E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-16.1381	107a	-7.7617	1.12
97a	-14.9221	105a	-8.4269	59.05
97a	-14.9221	106a	-8.0304	2.88
98a	-14.5766	106a	-8.0304	16.87
100a	-13.1493	110a	-6.5116	5.53
101a	-12.9015	110a	-6.5116	1.68
102a	-12.8665	110a	-6.5116	2.87
103a	-12.7053	111a	-6.1729	1.24

36 singlet∆E (eV): 5.89Osc. strength : 3.04E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.9221	105a	-8.4269	1.55
98a	-14.5766	106a	-8.0304	5.59
100a	-13.1493	109a	-6.7758	5.7
100a	-13.1493	110a	-6.5116	70.98
100a	-13.1493	112a	-5.9769	2.15
103a	-12.7053	111a	-6.1729	1.67
103a	-12.7053	112a	-5.9769	3.27

37 singlet∆E (eV): 5.93Osc. strength : 1.59E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.9221	105a	-8.4269	1.9
98a	-14.5766	106a	-8.0304	10.98
99a	-13.6823	109a	-6.7758	1.54
100a	-13.1493	110a	-6.5116	2.94
103a	-12.7053	111a	-6.1729	12.03
103a	-12.7053	112a	-5.9769	38.78
104a	-12.6400	110a	-6.5116	1.22
104a	-12.6400	111a	-6.1729	19.07
104a	-12.6400	113a	-5.6430	2.27

38 singlet∆E (eV): 5.95Osc. strength : 2.20E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.9221	105a	-8.4269	1.29
103a	-12.7053	111a	-6.1729	6.21
103a	-12.7053	112a	-5.9769	23.43
104a	-12.6400	110a	-6.5116	2.76
104a	-12.6400	111a	-6.1729	52.43
104a	-12.6400	113a	-5.6430	6.94

39 singlet∆E (eV): 5.97Osc. strength : 1.65E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-15.8290	108a	-7.5006	3.39
95a	-15.5464	105a	-8.4269	1.36
97a	-14.9221	105a	-8.4269	16.21
98a	-14.5766	106a	-8.0304	34.89
98a	-14.5766	108a	-7.5006	1.76
99a	-13.6823	109a	-6.7758	8.19
100a	-13.1493	110a	-6.5116	2.35
103a	-12.7053	111a	-6.1729	9.38
104a	-12.6400	111a	-6.1729	10.53

40 singlet∆E (eV): 5.99Osc. strength : 2.34E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.9221	105a	-8.4269	1.16
97a	-14.9221	106a	-8.0304	1.39
98a	-14.5766	106a	-8.0304	7.34
99a	-13.6823	109a	-6.7758	14.05
101a	-12.9015	111a	-6.1729	4.89
103a	-12.7053	111a	-6.1729	33.98
103a	-12.7053	112a	-5.9769	19.19
103a	-12.7053	113a	-5.6430	1.99
104a	-12.6400	111a	-6.1729	2.51

41 singlet∆E (eV): 6.04Osc. strength : 7.63E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.9221	107a	-7.7617	1.81
98a	-14.5766	107a	-7.7617	1.86
100a	-13.1493	107a	-7.7617	1.29
100a	-13.1493	110a	-6.5116	1.01
101a	-12.9015	112a	-5.9769	2.04
102a	-12.8665	109a	-6.7758	1.02
102a	-12.8665	110a	-6.5116	5.85
102a	-12.8665	111a	-6.1729	18.59
102a	-12.8665	112a	-5.9769	54.98
102a	-12.8665	115a	-5.2504	4.53

42 singlet∆E (eV): 6.08Osc. strength : 3.65E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.9221	106a	-8.0304	5.65
99a	-13.6823	109a	-6.7758	8.34
100a	-13.1493	110a	-6.5116	1.18
100a	-13.1493	112a	-5.9769	1.69
101a	-12.9015	110a	-6.5116	1.67
101a	-12.9015	111a	-6.1729	68.44
101a	-12.9015	113a	-5.6430	1.63
102a	-12.8665	111a	-6.1729	4.57

43 singlet∆E (eV): 6.11Osc. strength : 1.02E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-15.5464	105a	-8.4269	1.07
97a	-14.9221	106a	-8.0304	78.38
98a	-14.5766	106a	-8.0304	1.8
98a	-14.5766	108a	-7.5006	1.01
99a	-13.6823	109a	-6.7758	2.01
101a	-12.9015	111a	-6.1729	3.23
104a	-12.6400	113a	-5.6430	3.04

44 singlet∆E (eV): 6.13Osc. strength : 1.46E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-14.5766	107a	-7.7617	81.05
98a	-14.5766	108a	-7.5006	2.97
104a	-12.6400	112a	-5.9769	3.43
104a	-12.6400	113a	-5.6430	2.27

45 singlet∆E (eV): 6.15Osc. strength : 4.07E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.9221	106a	-8.0304	3.09
98a	-14.5766	106a	-8.0304	1.23
98a	-14.5766	107a	-7.7617	4.14
98a	-14.5766	108a	-7.5006	1.85
104a	-12.6400	110a	-6.5116	1.09
104a	-12.6400	111a	-6.1729	10.74
104a	-12.6400	113a	-5.6430	61.39
104a	-12.6400	114a	-5.4032	6.31
104a	-12.6400	115a	-5.2504	3.8
104a	-12.6400	117a	-4.7886	1.38

46 singlet∆E (eV): 6.17Osc. strength : 2.69E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-13.1493	110a	-6.5116	1.74
100a	-13.1493	111a	-6.1729	20.78
100a	-13.1493	112a	-5.9769	43.08
100a	-13.1493	115a	-5.2504	2.76
101a	-12.9015	112a	-5.9769	22.29
101a	-12.9015	113a	-5.6430	1.61
102a	-12.8665	112a	-5.9769	1.06
103a	-12.7053	115a	-5.2504	1.04

47 singlet∆E (eV): 6.20Osc. strength : 1.13E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-15.4404	105a	-8.4269	2
98a	-14.5766	107a	-7.7617	3.37
98a	-14.5766	108a	-7.5006	1.04
103a	-12.7053	112a	-5.9769	1.77
104a	-12.6400	112a	-5.9769	86.86
104a	-12.6400	115a	-5.2504	1.02

48 singlet∆E (eV): 6.21Osc. strength : 4.54E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-15.5464	105a	-8.4269	3.01
96a	-15.4404	105a	-8.4269	89.56
102a	-12.8665	111a	-6.1729	1.95
104a	-12.6400	112a	-5.9769	1.32

49 singlet∆E (eV): 6.22Osc. strength : 1.53E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-15.4404	105a	-8.4269	1.82
101a	-12.9015	111a	-6.1729	6.25
101a	-12.9015	112a	-5.9769	1.07
102a	-12.8665	111a	-6.1729	68.96
102a	-12.8665	112a	-5.9769	18.56

50 singlet∆E (eV): 6.29Osc. strength : 2.57E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.9221	107a	-7.7617	1.83
98a	-14.5766	108a	-7.5006	3.47
99a	-13.6823	109a	-6.7758	3.48
99a	-13.6823	110a	-6.5116	27.64
100a	-13.1493	110a	-6.5116	1.12
100a	-13.1493	111a	-6.1729	10.32
100a	-13.1493	112a	-5.9769	1.74
101a	-12.9015	112a	-5.9769	5.08
101a	-12.9015	113a	-5.6430	12.71
101a	-12.9015	114a	-5.4032	1.73

51 singlet∆E (eV): 6.30Osc. strength : 7.88E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-15.5464	105a	-8.4269	10.11
98a	-14.5766	108a	-7.5006	5.61
99a	-13.6823	109a	-6.7758	4.62
99a	-13.6823	110a	-6.5116	11.06
99a	-13.6823	111a	-6.1729	1.58
100a	-13.1493	111a	-6.1729	2.1
101a	-12.9015	111a	-6.1729	1.67
101a	-12.9015	112a	-5.9769	6.32
101a	-12.9015	113a	-5.6430	1.86
103a	-12.7053	113a	-5.6430	43.01

52 singlet∆E (eV): 6.33Osc. strength : 4.27E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-15.5464	105a	-8.4269	35.85
96a	-15.4404	105a	-8.4269	1.11
98a	-14.5766	106a	-8.0304	1.19
98a	-14.5766	107a	-7.7617	1.02
98a	-14.5766	108a	-7.5006	5.81
100a	-13.1493	111a	-6.1729	23.02
101a	-12.9015	112a	-5.9769	10.76
101a	-12.9015	113a	-5.6430	5.48
103a	-12.7053	113a	-5.6430	2.43
103a	-12.7053	114a	-5.4032	2.62

53 singlet∆E (eV): 6.33Osc. strength : 1.21E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-15.5464	105a	-8.4269	36
98a	-14.5766	108a	-7.5006	6.21
99a	-13.6823	110a	-6.5116	1.38
99a	-13.6823	111a	-6.1729	1.24
100a	-13.1493	111a	-6.1729	7.45
100a	-13.1493	112a	-5.9769	3.12
101a	-12.9015	112a	-5.9769	11.53
101a	-12.9015	113a	-5.6430	5.97
101a	-12.9015	114a	-5.4032	1.77
102a	-12.8665	112a	-5.9769	1.13

54 singlet∆E (eV): 6.35Osc. strength : 1.89E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-15.5464	105a	-8.4269	1.74
97a	-14.9221	107a	-7.7617	1.33
98a	-14.5766	108a	-7.5006	3.48
99a	-13.6823	110a	-6.5116	26.79
100a	-13.1493	111a	-6.1729	22.6
100a	-13.1493	112a	-5.9769	12.16
101a	-12.9015	111a	-6.1729	2.42
101a	-12.9015	113a	-5.6430	10.13
103a	-12.7053	112a	-5.9769	2.22
103a	-12.7053	113a	-5.6430	1.43

55 singlet∆E (eV): 6.37Osc. strength : 3.87E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-15.5464	105a	-8.4269	3.28
97a	-14.9221	106a	-8.0304	1.15
97a	-14.9221	107a	-7.7617	1.75
98a	-14.5766	106a	-8.0304	1.79
98a	-14.5766	108a	-7.5006	24.85
99a	-13.6823	109a	-6.7758	1.35
99a	-13.6823	110a	-6.5116	8.79
100a	-13.1493	111a	-6.1729	3.01
100a	-13.1493	112a	-5.9769	19.44
101a	-12.9015	112a	-5.9769	19.99

56 singlet∆E (eV): 6.38Osc. strength : 3.51E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.9221	107a	-7.7617	3.14
98a	-14.5766	106a	-8.0304	1.33
98a	-14.5766	108a	-7.5006	20.56
100a	-13.1493	111a	-6.1729	5.54
100a	-13.1493	112a	-5.9769	6.1
101a	-12.9015	112a	-5.9769	11.22
101a	-12.9015	113a	-5.6430	26.53
101a	-12.9015	115a	-5.2504	1.47
102a	-12.8665	113a	-5.6430	1.25
103a	-12.7053	113a	-5.6430	4.75

57 singlet∆E (eV): 6.44Osc. strength : 3.32E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.9221	107a	-7.7617	72.99
98a	-14.5766	108a	-7.5006	8.17
103a	-12.7053	114a	-5.4032	1.85
104a	-12.6400	114a	-5.4032	1.71

58 singlet∆E (eV): 6.47Osc. strength : 9.27E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.9221	107a	-7.7617	1.84
101a	-12.9015	113a	-5.6430	8.37
103a	-12.7053	113a	-5.6430	8.11
103a	-12.7053	114a	-5.4032	58.41
103a	-12.7053	116a	-5.0789	4.03
103a	-12.7053	117a	-4.7886	1.75
104a	-12.6400	114a	-5.4032	6.15

59 singlet∆E (eV): 6.51Osc. strength : 1.44E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-14.5766	108a	-7.5006	3.16
103a	-12.7053	114a	-5.4032	7.02
104a	-12.6400	113a	-5.6430	11.12
104a	-12.6400	114a	-5.4032	67.43
104a	-12.6400	118a	-4.7260	1.32
104a	-12.6400	119a	-4.6652	2.05
104a	-12.6400	121a	-4.4910	1.68

60 singlet∆E (eV): 6.63Osc. strength : 2.34E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-15.8290	105a	-8.4269	22.19
99a	-13.6823	109a	-6.7758	2.57
99a	-13.6823	111a	-6.1729	1.18
101a	-12.9015	113a	-5.6430	2.44
101a	-12.9015	114a	-5.4032	48.67
102a	-12.8665	114a	-5.4032	4.27
103a	-12.7053	113a	-5.6430	1.19
103a	-12.7053	114a	-5.4032	1.18
103a	-12.7053	115a	-5.2504	2.6
103a	-12.7053	116a	-5.0789	2.2

61 singlet∆E (eV): 6.65Osc. strength : 8.57E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-15.8290	105a	-8.4269	73.08
101a	-12.9015	114a	-5.4032	14.39
102a	-12.8665	114a	-5.4032	1.12
103a	-12.7053	115a	-5.2504	1.98

62 singlet∆E (eV): 6.70Osc. strength : 1.17E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-15.4404	106a	-8.0304	68.37
97a	-14.9221	108a	-7.5006	7.67
99a	-13.6823	111a	-6.1729	1.27
101a	-12.9015	113a	-5.6430	1.93
101a	-12.9015	114a	-5.4032	3.11
102a	-12.8665	113a	-5.6430	3.13
102a	-12.8665	115a	-5.2504	2
103a	-12.7053	115a	-5.2504	4.89

63 singlet∆E (eV): 6.70Osc. strength : 1.31E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-15.4404	106a	-8.0304	2.81
97a	-14.9221	107a	-7.7617	1.36
102a	-12.8665	112a	-5.9769	3.32
102a	-12.8665	113a	-5.6430	38.76
102a	-12.8665	114a	-5.4032	3.88
102a	-12.8665	115a	-5.2504	18.76
102a	-12.8665	116a	-5.0789	7.71
102a	-12.8665	117a	-4.7886	1.59
103a	-12.7053	115a	-5.2504	8.44
104a	-12.6400	115a	-5.2504	1.8

64 singlet∆E (eV): 6.71Osc. strength : 7.05E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-15.4404	106a	-8.0304	6.36
97a	-14.9221	108a	-7.5006	4.36
101a	-12.9015	113a	-5.6430	1.7
101a	-12.9015	114a	-5.4032	2.59
102a	-12.8665	113a	-5.6430	2.61
102a	-12.8665	115a	-5.2504	1.56
103a	-12.7053	115a	-5.2504	7.35
104a	-12.6400	112a	-5.9769	1.07
104a	-12.6400	113a	-5.6430	3.46
104a	-12.6400	115a	-5.2504	51.84

65 singlet∆E (eV): 6.72Osc. strength : 2.85E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-15.4404	106a	-8.0304	11.17
99a	-13.6823	111a	-6.1729	1.26
101a	-12.9015	113a	-5.6430	4.26
101a	-12.9015	114a	-5.4032	3.33
103a	-12.7053	115a	-5.2504	43.37
103a	-12.7053	116a	-5.0789	1.36
104a	-12.6400	113a	-5.6430	2.12
104a	-12.6400	115a	-5.2504	15.82
104a	-12.6400	117a	-4.7886	3.68

66 singlet∆E (eV): 6.73Osc. strength : 7.10E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-15.4404	106a	-8.0304	7.37
97a	-14.9221	108a	-7.5006	78.25
99a	-13.6823	111a	-6.1729	1.32
104a	-12.6400	115a	-5.2504	3.45

67 singlet∆E (eV): 6.78Osc. strength : 1.82E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-15.5464	106a	-8.0304	93.92

68 singlet∆E (eV): 6.80Osc. strength : 7.56E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.9221	107a	-7.7617	1.12
99a	-13.6823	109a	-6.7758	10.39
99a	-13.6823	110a	-6.5116	2.93
99a	-13.6823	111a	-6.1729	2.67
99a	-13.6823	112a	-5.9769	11.06
100a	-13.1493	112a	-5.9769	2.43
100a	-13.1493	113a	-5.6430	9.07
100a	-13.1493	115a	-5.2504	4.18
100a	-13.1493	116a	-5.0789	1.47
100a	-13.1493	117a	-4.7886	1.29

Warning: Σc²_i < 50 %

69 singlet∆E (eV): 6.84Osc. strength : 2.91E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-16.1381	105a	-8.4269	1.94
99a	-13.6823	111a	-6.1729	1.58
99a	-13.6823	112a	-5.9769	2.85
100a	-13.1493	113a	-5.6430	3.68
101a	-12.9015	112a	-5.9769	1.19
101a	-12.9015	113a	-5.6430	5.28
101a	-12.9015	115a	-5.2504	24.11
101a	-12.9015	116a	-5.0789	1.3
101a	-12.9015	117a	-4.7886	4.5
102a	-12.8665	113a	-5.6430	12.32

70 singlet∆E (eV): 6.84Osc. strength : 2.46E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.6823	109a	-6.7758	1.23
99a	-13.6823	111a	-6.1729	1.76
99a	-13.6823	112a	-5.9769	3.8
100a	-13.1493	113a	-5.6430	1
101a	-12.9015	114a	-5.4032	2.04
101a	-12.9015	115a	-5.2504	15.49
101a	-12.9015	117a	-4.7886	1.67
102a	-12.8665	113a	-5.6430	19.14
102a	-12.8665	114a	-5.4032	27.17
102a	-12.8665	116a	-5.0789	10.78

71 singlet∆E (eV): 6.85Osc. strength : 4.94E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-14.5766	109a	-6.7758	2.2
99a	-13.6823	111a	-6.1729	6.04
99a	-13.6823	112a	-5.9769	6.65
100a	-13.1493	114a	-5.4032	2.29
100a	-13.1493	116a	-5.0789	1.23
101a	-12.9015	115a	-5.2504	4.4
102a	-12.8665	114a	-5.4032	1.26
103a	-12.7053	114a	-5.4032	2.68
103a	-12.7053	116a	-5.0789	53.46
104a	-12.6400	116a	-5.0789	1.26

72 singlet∆E (eV): 6.86Osc. strength : 3.93E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-14.5766	109a	-6.7758	2.18
100a	-13.1493	113a	-5.6430	1.03
101a	-12.9015	114a	-5.4032	1.14
101a	-12.9015	115a	-5.2504	6.09
102a	-12.8665	111a	-6.1729	1.04
102a	-12.8665	112a	-5.9769	2.21
102a	-12.8665	113a	-5.6430	9.96
102a	-12.8665	114a	-5.4032	15.28
102a	-12.8665	115a	-5.2504	37.66
102a	-12.8665	116a	-5.0789	7.25

73 singlet∆E (eV): 6.87Osc. strength : 4.08E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-15.5464	106a	-8.0304	1.13
98a	-14.5766	109a	-6.7758	77.27
98a	-14.5766	110a	-6.5116	4.17
102a	-12.8665	114a	-5.4032	1.48
103a	-12.7053	116a	-5.0789	3.85

74 singlet∆E (eV): 6.89Osc. strength : 1.25E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-16.1381	105a	-8.4269	2.41
98a	-14.5766	109a	-6.7758	2.66
100a	-13.1493	113a	-5.6430	37.27
100a	-13.1493	114a	-5.4032	1.83
100a	-13.1493	115a	-5.2504	18.06
100a	-13.1493	116a	-5.0789	2.16
101a	-12.9015	115a	-5.2504	7.11
101a	-12.9015	116a	-5.0789	2.99
101a	-12.9015	117a	-4.7886	2.73
103a	-12.7053	115a	-5.2504	1.91

75 singlet∆E (eV): 6.93Osc. strength : 1.36E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-16.1381	105a	-8.4269	17.25
94a	-15.8290	106a	-8.0304	2.95
95a	-15.5464	107a	-7.7617	2.49
96a	-15.4404	107a	-7.7617	18.94
96a	-15.4404	108a	-7.5006	1.3
96a	-15.4404	109a	-6.7758	2.66
97a	-14.9221	109a	-6.7758	1.48
99a	-13.6823	109a	-6.7758	2.96
99a	-13.6823	111a	-6.1729	18.94
99a	-13.6823	113a	-5.6430	1.26

76 singlet∆E (eV): 6.96Osc. strength : 5.89E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-16.2004	105a	-8.4269	4.08
93a	-16.1381	105a	-8.4269	34.92
96a	-15.4404	107a	-7.7617	15.86
96a	-15.4404	109a	-6.7758	1.12
99a	-13.6823	111a	-6.1729	1.49
99a	-13.6823	112a	-5.9769	16.05
100a	-13.1493	113a	-5.6430	9.27
100a	-13.1493	115a	-5.2504	1.77
100a	-13.1493	116a	-5.0789	2.63

77 singlet∆E (eV): 6.97Osc. strength : 2.28E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-12.9015	114a	-5.4032	1.45
101a	-12.9015	116a	-5.0789	2.42
102a	-12.8665	113a	-5.6430	2.44
102a	-12.8665	114a	-5.4032	25.11
102a	-12.8665	116a	-5.0789	56.38
102a	-12.8665	119a	-4.6652	5.78

78 singlet∆E (eV): 6.98Osc. strength : 7.80E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-16.2004	105a	-8.4269	10.89
93a	-16.1381	105a	-8.4269	16.54
94a	-15.8290	106a	-8.0304	1.02
99a	-13.6823	109a	-6.7758	3.4
99a	-13.6823	112a	-5.9769	5.63
100a	-13.1493	113a	-5.6430	9.03
100a	-13.1493	114a	-5.4032	3.37
100a	-13.1493	115a	-5.2504	16.88
100a	-13.1493	117a	-4.7886	4.25
103a	-12.7053	111a	-6.1729	1.16

79 singlet∆E (eV): 7.00Osc. strength : 9.13E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-16.2004	105a	-8.4269	17.83
96a	-15.4404	107a	-7.7617	9.08
99a	-13.6823	112a	-5.9769	2.67
100a	-13.1493	113a	-5.6430	1.36
100a	-13.1493	114a	-5.4032	40.25
100a	-13.1493	115a	-5.2504	3.57
100a	-13.1493	116a	-5.0789	9.98
101a	-12.9015	116a	-5.0789	2.38
103a	-12.7053	116a	-5.0789	1.16

80 singlet∆E (eV): 7.02Osc. strength : 1.33E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-16.2004	105a	-8.4269	15.58
93a	-16.1381	105a	-8.4269	1.61
94a	-15.8290	106a	-8.0304	1.72
95a	-15.5464	107a	-7.7617	11.18
95a	-15.5464	108a	-7.5006	1.33
95a	-15.5464	109a	-6.7758	1.34
96a	-15.4404	107a	-7.7617	23.08
97a	-14.9221	109a	-6.7758	1.25
98a	-14.5766	110a	-6.5116	4
99a	-13.6823	109a	-6.7758	2.64

81 singlet∆E (eV): 7.02Osc. strength : 1.44E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-16.2004	105a	-8.4269	27.89
93a	-16.1381	105a	-8.4269	1.2
94a	-15.8290	106a	-8.0304	4.19
95a	-15.5464	107a	-7.7617	6.21
96a	-15.4404	107a	-7.7617	6.55
97a	-14.9221	109a	-6.7758	3.28
99a	-13.6823	109a	-6.7758	1.27
99a	-13.6823	112a	-5.9769	2.78
100a	-13.1493	113a	-5.6430	4.98
100a	-13.1493	114a	-5.4032	4.64

82 singlet∆E (eV): 7.04Osc. strength : 1.40E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-16.2004	105a	-8.4269	3.93
95a	-15.5464	107a	-7.7617	2.13
96a	-15.4404	107a	-7.7617	8.56
99a	-13.6823	109a	-6.7758	1.93
99a	-13.6823	110a	-6.5116	1.09
99a	-13.6823	112a	-5.9769	28.18
100a	-13.1493	113a	-5.6430	7.95
100a	-13.1493	114a	-5.4032	1.11
100a	-13.1493	115a	-5.2504	14.54
100a	-13.1493	116a	-5.0789	2.31

83 singlet∆E (eV): 7.04Osc. strength : 1.72E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-15.8290	106a	-8.0304	3.08
103a	-12.7053	116a	-5.0789	1.48
104a	-12.6400	116a	-5.0789	54.07
104a	-12.6400	118a	-4.7260	5.51
104a	-12.6400	119a	-4.6652	13.86
104a	-12.6400	120a	-4.5710	11.63
104a	-12.6400	121a	-4.4910	2.13

84 singlet∆E (eV): 7.06Osc. strength : 7.38E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-16.2004	105a	-8.4269	1.1
94a	-15.8290	106a	-8.0304	42.81
94a	-15.8290	108a	-7.5006	2.91
95a	-15.5464	107a	-7.7617	6.01
98a	-14.5766	109a	-6.7758	2.19
98a	-14.5766	110a	-6.5116	4.67
99a	-13.6823	109a	-6.7758	1.37
99a	-13.6823	111a	-6.1729	1.6
100a	-13.1493	116a	-5.0789	1.02
101a	-12.9015	116a	-5.0789	6.79

85 singlet∆E (eV): 7.08Osc. strength : 1.18E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-15.5464	107a	-7.7617	45.87
95a	-15.5464	109a	-6.7758	1.01
96a	-15.4404	107a	-7.7617	10.89
96a	-15.4404	109a	-6.7758	2.53
97a	-14.9221	109a	-6.7758	1.3
98a	-14.5766	110a	-6.5116	5.32
99a	-13.6823	109a	-6.7758	1.77
99a	-13.6823	111a	-6.1729	6.13
99a	-13.6823	113a	-5.6430	1.75
100a	-13.1493	114a	-5.4032	1.47

86 singlet∆E (eV): 7.11Osc. strength : 2.67E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-15.8290	106a	-8.0304	4.24
95a	-15.5464	107a	-7.7617	11.13
97a	-14.9221	109a	-6.7758	4.37
98a	-14.5766	109a	-6.7758	3.3
98a	-14.5766	110a	-6.5116	54.48
101a	-12.9015	116a	-5.0789	3.89
104a	-12.6400	116a	-5.0789	1.52

87 singlet∆E (eV): 7.12Osc. strength : 1.25E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
104a	-12.6400	114a	-5.4032	4.84
104a	-12.6400	115a	-5.2504	5.48
104a	-12.6400	116a	-5.0789	2.2
104a	-12.6400	117a	-4.7886	11.06
104a	-12.6400	118a	-4.7260	29.42
104a	-12.6400	119a	-4.6652	12.49
104a	-12.6400	120a	-4.5710	4.02
104a	-12.6400	121a	-4.4910	18.09
104a	-12.6400	122a	-4.3401	4.1
104a	-12.6400	127a	-3.7919	1.11

88 singlet∆E (eV): 7.14Osc. strength : 6.90E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-16.2004	105a	-8.4269	5.2
93a	-16.1381	105a	-8.4269	3.62
94a	-15.8290	106a	-8.0304	3.12
98a	-14.5766	110a	-6.5116	1.39
100a	-13.1493	114a	-5.4032	20.5
100a	-13.1493	116a	-5.0789	17.12
101a	-12.9015	116a	-5.0789	13.37
103a	-12.7053	117a	-4.7886	1.72
103a	-12.7053	119a	-4.6652	2.9
104a	-12.6400	116a	-5.0789	5.34

89 singlet∆E (eV): 7.15Osc. strength : 1.27E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-15.8290	106a	-8.0304	1.56
98a	-14.5766	110a	-6.5116	2.52
100a	-13.1493	114a	-5.4032	3.98
100a	-13.1493	116a	-5.0789	4.02
101a	-12.9015	116a	-5.0789	1.82
104a	-12.6400	115a	-5.2504	1.05
104a	-12.6400	116a	-5.0789	21.56
104a	-12.6400	119a	-4.6652	24.05
104a	-12.6400	120a	-4.5710	17.87
104a	-12.6400	121a	-4.4910	7.97

90 singlet∆E (eV): 7.17Osc. strength : 4.31E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.9221	109a	-6.7758	5.73
99a	-13.6823	112a	-5.9769	1.23
100a	-13.1493	116a	-5.0789	2.51
101a	-12.9015	115a	-5.2504	1.1
103a	-12.7053	117a	-4.7886	1.17
103a	-12.7053	118a	-4.7260	70.34
103a	-12.7053	123a	-4.2116	2.66

91 singlet∆E (eV): 7.18Osc. strength : 1.74E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-15.5464	107a	-7.7617	3.2
97a	-14.9221	109a	-6.7758	26.01
98a	-14.5766	110a	-6.5116	1.14
99a	-13.6823	112a	-5.9769	1.06
100a	-13.1493	115a	-5.2504	1.34
101a	-12.9015	115a	-5.2504	1.48
103a	-12.7053	116a	-5.0789	1.91
103a	-12.7053	117a	-4.7886	34.48
103a	-12.7053	118a	-4.7260	8.55
103a	-12.7053	119a	-4.6652	2.32

92 singlet∆E (eV): 7.23Osc. strength : 4.16E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-15.8290	106a	-8.0304	1.45
95a	-15.5464	107a	-7.7617	1.24
95a	-15.5464	109a	-6.7758	1.1
96a	-15.4404	108a	-7.5006	3.05
96a	-15.4404	109a	-6.7758	1.44
97a	-14.9221	109a	-6.7758	12.21
98a	-14.5766	110a	-6.5116	1.15
99a	-13.6823	113a	-5.6430	2.43
101a	-12.9015	116a	-5.0789	5.1
103a	-12.7053	117a	-4.7886	2.46

Warning: Σc²_i < 50 %

93 singlet∆E (eV): 7.24Osc. strength : 3.12E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-15.8290	106a	-8.0304	2.22
95a	-15.5464	108a	-7.5006	1.08
95a	-15.5464	109a	-6.7758	1.06
96a	-15.4404	108a	-7.5006	3.59
96a	-15.4404	109a	-6.7758	1.51
97a	-14.9221	109a	-6.7758	9.86
98a	-14.5766	110a	-6.5116	4.74
100a	-13.1493	115a	-5.2504	1.78
100a	-13.1493	116a	-5.0789	11.6
101a	-12.9015	115a	-5.2504	4.44

Warning: Σc²_i < 50 %

94 singlet∆E (eV): 7.25Osc. strength : 3.61E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-15.5464	107a	-7.7617	1.23
95a	-15.5464	108a	-7.5006	1.88
96a	-15.4404	108a	-7.5006	8.14
96a	-15.4404	109a	-6.7758	3.22
97a	-14.9221	109a	-6.7758	5.97
98a	-14.5766	109a	-6.7758	1.15
98a	-14.5766	110a	-6.5116	2.47
99a	-13.6823	109a	-6.7758	1.08
99a	-13.6823	112a	-5.9769	1.33
99a	-13.6823	113a	-5.6430	1.83

Warning: Σc²_i < 50 %

95 singlet∆E (eV): 7.28Osc. strength : 1.27E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.6823	113a	-5.6430	1.46
100a	-13.1493	116a	-5.0789	1.98
101a	-12.9015	116a	-5.0789	3.47
101a	-12.9015	117a	-4.7886	2.23
101a	-12.9015	118a	-4.7260	1.86
101a	-12.9015	120a	-4.5710	1.5
101a	-12.9015	121a	-4.4910	3.76
103a	-12.7053	117a	-4.7886	1.59
103a	-12.7053	120a	-4.5710	1.25
103a	-12.7053	121a	-4.4910	1.39

Warning: Σc²_i < 50 %

96 singlet∆E (eV): 7.29Osc. strength : 4.18E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-16.1381	106a	-8.0304	2.59
99a	-13.6823	113a	-5.6430	3.56
100a	-13.1493	114a	-5.4032	1.99
100a	-13.1493	116a	-5.0789	5.96
101a	-12.9015	115a	-5.2504	1.5
101a	-12.9015	116a	-5.0789	9.96
101a	-12.9015	117a	-4.7886	5.08
101a	-12.9015	118a	-4.7260	5.63
101a	-12.9015	119a	-4.6652	1.12
101a	-12.9015	120a	-4.5710	4.25

Warning: Σc²_i < 50 %

97 singlet∆E (eV): 7.30Osc. strength : 8.77E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-17.0557	106a	-8.0304	1.17
91a	-16.5111	105a	-8.4269	18.53
93a	-16.1381	106a	-8.0304	66.91

98 singlet∆E (eV): 7.32Osc. strength : 3.14E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.5111	105a	-8.4269	11.57
93a	-16.1381	106a	-8.0304	1.31
94a	-15.8290	106a	-8.0304	5.57
94a	-15.8290	107a	-7.7617	2.45
94a	-15.8290	108a	-7.5006	3.1
99a	-13.6823	113a	-5.6430	32.07
99a	-13.6823	114a	-5.4032	1.82
101a	-12.9015	118a	-4.7260	2.11
101a	-12.9015	119a	-4.6652	2.17
101a	-12.9015	121a	-4.4910	1.24

99 singlet∆E (eV): 7.32Osc. strength : 1.03E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-16.2004	107a	-7.7617	1.28
93a	-16.1381	107a	-7.7617	3.56
94a	-15.8290	107a	-7.7617	1.9
94a	-15.8290	108a	-7.5006	1.72
95a	-15.5464	108a	-7.5006	1.03
101a	-12.9015	117a	-4.7886	2.23
101a	-12.9015	119a	-4.6652	1.92
102a	-12.8665	114a	-5.4032	2.9
102a	-12.8665	115a	-5.2504	1.61
102a	-12.8665	116a	-5.0789	1.04

Warning: Σc²_i < 50 %

100 singlet∆E (eV): 7.32Osc. strength : 1.04E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.5111	105a	-8.4269	63.79
93a	-16.1381	106a	-8.0304	16.11
93a	-16.1381	107a	-7.7617	1.82
99a	-13.6823	113a	-5.6430	2.64
103a	-12.7053	120a	-4.5710	3.69

101 singlet∆E (eV): 7.34Osc. strength : 3.01E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-16.2004	106a	-8.0304	1.05
92a	-16.2004	107a	-7.7617	1.4
93a	-16.1381	106a	-8.0304	2.07
93a	-16.1381	107a	-7.7617	3.33
94a	-15.8290	107a	-7.7617	21.73
94a	-15.8290	108a	-7.5006	8.84
95a	-15.5464	108a	-7.5006	11.55
95a	-15.5464	109a	-6.7758	2.61
97a	-14.9221	109a	-6.7758	2.29
97a	-14.9221	110a	-6.5116	3.92

102 singlet∆E (eV): 7.38Osc. strength : 4.21E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-16.1381	107a	-7.7617	2.6
95a	-15.5464	108a	-7.5006	4.03
96a	-15.4404	108a	-7.5006	56.04
97a	-14.9221	109a	-6.7758	1.18
99a	-13.6823	109a	-6.7758	1.01
99a	-13.6823	112a	-5.9769	1.32
99a	-13.6823	113a	-5.6430	2.5
101a	-12.9015	117a	-4.7886	1
103a	-12.7053	117a	-4.7886	2.21
103a	-12.7053	120a	-4.5710	13.31

103 singlet∆E (eV): 7.38Osc. strength : 3.22E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-16.2004	106a	-8.0304	3.41
94a	-15.8290	107a	-7.7617	9.68
94a	-15.8290	108a	-7.5006	4.65
95a	-15.5464	107a	-7.7617	2.31
95a	-15.5464	108a	-7.5006	23.26
95a	-15.5464	109a	-6.7758	13.04
97a	-14.9221	109a	-6.7758	6.91
97a	-14.9221	110a	-6.5116	10.01
101a	-12.9015	117a	-4.7886	1.59
101a	-12.9015	118a	-4.7260	1.24

104 singlet∆E (eV): 7.41Osc. strength : 1.15E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-16.2004	106a	-8.0304	17.05
94a	-15.8290	107a	-7.7617	2.25
101a	-12.9015	117a	-4.7886	1.1
104a	-12.6400	116a	-5.0789	4.02
104a	-12.6400	118a	-4.7260	26.39
104a	-12.6400	119a	-4.6652	8.37
104a	-12.6400	120a	-4.5710	1.15
104a	-12.6400	121a	-4.4910	24.18
104a	-12.6400	122a	-4.3401	1.56
104a	-12.6400	127a	-3.7919	1.24

105 singlet∆E (eV): 7.41Osc. strength : 4.37E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-16.2004	106a	-8.0304	2.08
95a	-15.5464	108a	-7.5006	1.62
96a	-15.4404	108a	-7.5006	9.82
96a	-15.4404	109a	-6.7758	5.32
97a	-14.9221	110a	-6.5116	1.89
99a	-13.6823	111a	-6.1729	1.41
99a	-13.6823	113a	-5.6430	11.28
99a	-13.6823	114a	-5.4032	12.78
100a	-13.1493	119a	-4.6652	1.49
101a	-12.9015	117a	-4.7886	1.57

Warning: Σc²_i < 50 %

106 singlet∆E (eV): 7.41Osc. strength : 6.61E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-16.2004	106a	-8.0304	42.04
94a	-15.8290	107a	-7.7617	9.43
96a	-15.4404	108a	-7.5006	2.07
99a	-13.6823	113a	-5.6430	3.97
99a	-13.6823	114a	-5.4032	2.03
101a	-12.9015	117a	-4.7886	3.3
101a	-12.9015	118a	-4.7260	2.63
101a	-12.9015	119a	-4.6652	7.48
101a	-12.9015	120a	-4.5710	1.62
104a	-12.6400	118a	-4.7260	5.02

107 singlet∆E (eV): 7.42Osc. strength : 1.91E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.6823	113a	-5.6430	2.29
101a	-12.9015	115a	-5.2504	2.15
101a	-12.9015	117a	-4.7886	2.46
102a	-12.8665	115a	-5.2504	6.8
102a	-12.8665	117a	-4.7886	23.94
102a	-12.8665	118a	-4.7260	19.34
102a	-12.8665	119a	-4.6652	2.32
102a	-12.8665	120a	-4.5710	7.37
102a	-12.8665	121a	-4.4910	10.31
102a	-12.8665	122a	-4.3401	5.3

108 singlet∆E (eV): 7.43Osc. strength : 3.51E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-16.2004	106a	-8.0304	17.44
94a	-15.8290	106a	-8.0304	1.2
94a	-15.8290	108a	-7.5006	1.93
95a	-15.5464	108a	-7.5006	2.84
96a	-15.4404	108a	-7.5006	2.4
97a	-14.9221	109a	-6.7758	1.39
97a	-14.9221	110a	-6.5116	1.7
98a	-14.5766	111a	-6.1729	3.13
99a	-13.6823	113a	-5.6430	1.4
99a	-13.6823	114a	-5.4032	7.61

Warning: Σc²_i < 50 %

109 singlet∆E (eV): 7.44Osc. strength : 2.06E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-16.2004	107a	-7.7617	1.78
93a	-16.1381	107a	-7.7617	6.29
94a	-15.8290	107a	-7.7617	31.47
94a	-15.8290	108a	-7.5006	8.6
97a	-14.9221	110a	-6.5116	5.34
98a	-14.5766	111a	-6.1729	2.2
100a	-13.1493	115a	-5.2504	1.74
101a	-12.9015	115a	-5.2504	1.37
101a	-12.9015	117a	-4.7886	14.29
101a	-12.9015	118a	-4.7260	3.36

110 singlet∆E (eV): 7.45Osc. strength : 3.62E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-16.2004	106a	-8.0304	4.05
94a	-15.8290	106a	-8.0304	1.7
95a	-15.5464	108a	-7.5006	4.26
95a	-15.5464	111a	-6.1729	1.21
97a	-14.9221	109a	-6.7758	1.79
97a	-14.9221	110a	-6.5116	19.46
98a	-14.5766	111a	-6.1729	6.79
99a	-13.6823	114a	-5.4032	24.74
101a	-12.9015	116a	-5.0789	2.01
101a	-12.9015	117a	-4.7886	3.13

111 singlet∆E (eV): 7.46Osc. strength : 6.52E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.8551	105a	-8.4269	3
92a	-16.2004	106a	-8.0304	1.31
93a	-16.1381	107a	-7.7617	5.88
94a	-15.8290	107a	-7.7617	5.76
94a	-15.8290	108a	-7.5006	2.96
95a	-15.5464	108a	-7.5006	5.46
95a	-15.5464	109a	-6.7758	1.54
96a	-15.4404	109a	-6.7758	1.37
97a	-14.9221	110a	-6.5116	19.8
98a	-14.5766	111a	-6.1729	4.56

112 singlet∆E (eV): 7.47Osc. strength : 1.29E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.8551	105a	-8.4269	1.07
93a	-16.1381	107a	-7.7617	2.11
94a	-15.8290	107a	-7.7617	1.97
94a	-15.8290	108a	-7.5006	2.18
95a	-15.5464	108a	-7.5006	1.29
97a	-14.9221	110a	-6.5116	4.05
103a	-12.7053	120a	-4.5710	1.2
104a	-12.6400	114a	-5.4032	1.09
104a	-12.6400	119a	-4.6652	11.29
104a	-12.6400	120a	-4.5710	42.5

113 singlet∆E (eV): 7.50Osc. strength : 7.43E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.8551	105a	-8.4269	1.77
92a	-16.2004	106a	-8.0304	3.18
93a	-16.1381	107a	-7.7617	2.9
94a	-15.8290	106a	-8.0304	2.88
96a	-15.4404	108a	-7.5006	1.37
96a	-15.4404	109a	-6.7758	2.05
99a	-13.6823	114a	-5.4032	22.63
100a	-13.1493	115a	-5.2504	1.5
100a	-13.1493	117a	-4.7886	4.1
100a	-13.1493	122a	-4.3401	1.08

Warning: Σc²_i < 50 %

114 singlet∆E (eV): 7.52Osc. strength : 8.57E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-14.5766	111a	-6.1729	2.91
99a	-13.6823	114a	-5.4032	3.11
101a	-12.9015	117a	-4.7886	1.8
101a	-12.9015	118a	-4.7260	1.56
102a	-12.8665	114a	-5.4032	2.75
102a	-12.8665	115a	-5.2504	1.28
102a	-12.8665	117a	-4.7886	12.24
102a	-12.8665	118a	-4.7260	44.54
102a	-12.8665	119a	-4.6652	12.32
102a	-12.8665	120a	-4.5710	3.56

115 singlet∆E (eV): 7.52Osc. strength : 5.62E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.8551	105a	-8.4269	7.43
92a	-16.2004	107a	-7.7617	1.43
93a	-16.1381	107a	-7.7617	1.18
95a	-15.5464	108a	-7.5006	8.58
95a	-15.5464	109a	-6.7758	1.29
95a	-15.5464	111a	-6.1729	1.49
96a	-15.4404	108a	-7.5006	1.58
96a	-15.4404	109a	-6.7758	1.55
97a	-14.9221	110a	-6.5116	4.15
97a	-14.9221	111a	-6.1729	1.03

Warning: Σc²_i < 50 %

116 singlet∆E (eV): 7.54Osc. strength : 2.95E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.8551	105a	-8.4269	5.4
94a	-15.8290	106a	-8.0304	2.2
94a	-15.8290	108a	-7.5006	1.87
95a	-15.5464	108a	-7.5006	7.11
95a	-15.5464	109a	-6.7758	2.5
97a	-14.9221	110a	-6.5116	1.62
98a	-14.5766	111a	-6.1729	16.71
99a	-13.6823	113a	-5.6430	2.37
99a	-13.6823	115a	-5.2504	2.46
100a	-13.1493	115a	-5.2504	1.56

Warning: Σc²_i < 50 %

117 singlet∆E (eV): 7.55Osc. strength : 1.40E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-17.3359	105a	-8.4269	2.64
90a	-16.8551	105a	-8.4269	49.3
94a	-15.8290	107a	-7.7617	1.81
94a	-15.8290	108a	-7.5006	7.82
98a	-14.5766	111a	-6.1729	3.03
100a	-13.1493	117a	-4.7886	3.14
101a	-12.9015	117a	-4.7886	2.5
101a	-12.9015	120a	-4.5710	10.33
103a	-12.7053	121a	-4.4910	1.87
103a	-12.7053	122a	-4.3401	1.4

118 singlet∆E (eV): 7.56Osc. strength : 7.40E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.8551	105a	-8.4269	1.11
92a	-16.2004	107a	-7.7617	2.06
93a	-16.1381	107a	-7.7617	3.64
94a	-15.8290	108a	-7.5006	3.19
95a	-15.5464	109a	-6.7758	1.9
96a	-15.4404	109a	-6.7758	1.15
97a	-14.9221	110a	-6.5116	1.77
98a	-14.5766	111a	-6.1729	1.01
100a	-13.1493	115a	-5.2504	4.8
100a	-13.1493	117a	-4.7886	19.11

Warning: Σc²_i < 50 %

119 singlet∆E (eV): 7.57Osc. strength : 1.59E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.8551	105a	-8.4269	15.88
92a	-16.2004	107a	-7.7617	3.52
93a	-16.1381	107a	-7.7617	12.26
94a	-15.8290	108a	-7.5006	7.44
97a	-14.9221	105a	-8.4269	1.14
97a	-14.9221	110a	-6.5116	1.37
98a	-14.5766	111a	-6.1729	1.15
100a	-13.1493	115a	-5.2504	1.28
100a	-13.1493	117a	-4.7886	2.5
100a	-13.1493	118a	-4.7260	1.41

Warning: Σc²_i < 50 %

120 singlet∆E (eV): 7.58Osc. strength : 3.41E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.8551	105a	-8.4269	3.09
93a	-16.1381	107a	-7.7617	1.63
94a	-15.8290	108a	-7.5006	1.69
95a	-15.5464	108a	-7.5006	1.73
95a	-15.5464	109a	-6.7758	3.2
100a	-13.1493	117a	-4.7886	1.57
101a	-12.9015	118a	-4.7260	5.15
101a	-12.9015	119a	-4.6652	13.29
101a	-12.9015	120a	-4.5710	32.17
102a	-12.8665	120a	-4.5710	1.47

121 singlet∆E (eV): 7.59Osc. strength : 3.03E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-16.2004	107a	-7.7617	1.67
92a	-16.2004	109a	-6.7758	1.37
93a	-16.1381	107a	-7.7617	1.4
93a	-16.1381	109a	-6.7758	1.12
94a	-15.8290	108a	-7.5006	2.9
95a	-15.5464	108a	-7.5006	10.56
95a	-15.5464	109a	-6.7758	25.16
95a	-15.5464	110a	-6.5116	1.26
96a	-15.4404	109a	-6.7758	1.65
97a	-14.9221	109a	-6.7758	3.09

122 singlet∆E (eV): 7.61Osc. strength : 5.24E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.8551	105a	-8.4269	1.27
93a	-16.1381	107a	-7.7617	2.08
99a	-13.6823	115a	-5.2504	1.84
100a	-13.1493	117a	-4.7886	2.46
101a	-12.9015	118a	-4.7260	4.07
101a	-12.9015	119a	-4.6652	2.51
101a	-12.9015	120a	-4.5710	2.32
101a	-12.9015	123a	-4.2116	2.68
103a	-12.7053	118a	-4.7260	4.47
103a	-12.7053	120a	-4.5710	1.06

Warning: Σc²_i < 50 %

123 singlet∆E (eV): 7.63Osc. strength : 6.42E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-16.1381	107a	-7.7617	3.65
94a	-15.8290	107a	-7.7617	1.52
94a	-15.8290	108a	-7.5006	7.34
95a	-15.5464	109a	-6.7758	1.04
101a	-12.9015	118a	-4.7260	1.08
101a	-12.9015	119a	-4.6652	10.77
101a	-12.9015	120a	-4.5710	5.46
101a	-12.9015	121a	-4.4910	37.6
102a	-12.8665	121a	-4.4910	2.71
103a	-12.7053	121a	-4.4910	7.57

124 singlet∆E (eV): 7.66Osc. strength : 5.16E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.6823	115a	-5.2504	4.46
100a	-13.1493	115a	-5.2504	1.28
100a	-13.1493	117a	-4.7886	5.86
100a	-13.1493	119a	-4.6652	1.2
103a	-12.7053	120a	-4.5710	1.58
103a	-12.7053	122a	-4.3401	45.59
103a	-12.7053	123a	-4.2116	17.72
103a	-12.7053	124a	-4.1693	3.94
104a	-12.6400	122a	-4.3401	1.81

125 singlet∆E (eV): 7.68Osc. strength : 3.47E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.6823	115a	-5.2504	6.88
100a	-13.1493	118a	-4.7260	9.03
100a	-13.1493	119a	-4.6652	3.84
101a	-12.9015	119a	-4.6652	1.61
102a	-12.8665	115a	-5.2504	2.03
102a	-12.8665	116a	-5.0789	1.51
102a	-12.8665	117a	-4.7886	3.85
102a	-12.8665	118a	-4.7260	6.62
102a	-12.8665	119a	-4.6652	17.9
102a	-12.8665	120a	-4.5710	12.04

126 singlet∆E (eV): 7.70Osc. strength : 1.88E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-16.1381	107a	-7.7617	1
99a	-13.6823	113a	-5.6430	1.49
99a	-13.6823	115a	-5.2504	35.61
99a	-13.6823	116a	-5.0789	2.84
100a	-13.1493	118a	-4.7260	5.99
100a	-13.1493	119a	-4.6652	3.25
100a	-13.1493	120a	-4.5710	1.18
100a	-13.1493	121a	-4.4910	1.4
100a	-13.1493	122a	-4.3401	2.62
101a	-12.9015	121a	-4.4910	1.44

127 singlet∆E (eV): 7.71Osc. strength : 8.62E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.5111	109a	-6.7758	2.24
92a	-16.2004	107a	-7.7617	36.36
92a	-16.2004	108a	-7.5006	4.76
92a	-16.2004	109a	-6.7758	13.25
92a	-16.2004	110a	-6.5116	2.15
93a	-16.1381	107a	-7.7617	9.79
93a	-16.1381	108a	-7.5006	2.07
93a	-16.1381	109a	-6.7758	6.81
94a	-15.8290	109a	-6.7758	1.05
95a	-15.5464	109a	-6.7758	4.96

128 singlet∆E (eV): 7.73Osc. strength : 8.83E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.6823	113a	-5.6430	1.06
99a	-13.6823	115a	-5.2504	19.93
99a	-13.6823	116a	-5.0789	1.69
100a	-13.1493	114a	-5.4032	1.32
100a	-13.1493	117a	-4.7886	13.75
100a	-13.1493	118a	-4.7260	34.55
100a	-13.1493	119a	-4.6652	5.21
100a	-13.1493	120a	-4.5710	3.83
101a	-12.9015	120a	-4.5710	1.9
102a	-12.8665	119a	-4.6652	2.25

129 singlet∆E (eV): 7.74Osc. strength : 2.04E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
103a	-12.7053	122a	-4.3401	1.29
103a	-12.7053	123a	-4.2116	5.98
103a	-12.7053	124a	-4.1693	26.53
103a	-12.7053	125a	-3.9566	1.89
104a	-12.6400	117a	-4.7886	1.77
104a	-12.6400	119a	-4.6652	3.59
104a	-12.6400	122a	-4.3401	23.7
104a	-12.6400	123a	-4.2116	8.52
104a	-12.6400	124a	-4.1693	12.29
104a	-12.6400	125a	-3.9566	1.24

130 singlet∆E (eV): 7.74Osc. strength : 5.52E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
103a	-12.7053	122a	-4.3401	1.24
103a	-12.7053	123a	-4.2116	12.91
103a	-12.7053	124a	-4.1693	39.08
103a	-12.7053	125a	-3.9566	1.68
104a	-12.6400	117a	-4.7886	1.72
104a	-12.6400	119a	-4.6652	2.93
104a	-12.6400	122a	-4.3401	23.13
104a	-12.6400	123a	-4.2116	3.53
104a	-12.6400	124a	-4.1693	1.88
104a	-12.6400	125a	-3.9566	1.77

131 singlet∆E (eV): 7.77Osc. strength : 4.20E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-17.3359	105a	-8.4269	1.09
92a	-16.2004	107a	-7.7617	1.1
95a	-15.5464	110a	-6.5116	5.57
95a	-15.5464	111a	-6.1729	19.8
95a	-15.5464	112a	-5.9769	1.38
96a	-15.4404	110a	-6.5116	1.63
96a	-15.4404	111a	-6.1729	6.07
97a	-14.9221	111a	-6.1729	34.74
97a	-14.9221	112a	-5.9769	1.45
98a	-14.5766	111a	-6.1729	10.19

132 singlet∆E (eV): 7.78Osc. strength : 1.45E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.5111	106a	-8.0304	93.04
92a	-16.2004	107a	-7.7617	1.01

133 singlet∆E (eV): 7.79Osc. strength : 2.16E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-13.1493	118a	-4.7260	1.46
100a	-13.1493	119a	-4.6652	1.83
101a	-12.9015	120a	-4.5710	2.36
101a	-12.9015	122a	-4.3401	2.24
102a	-12.8665	117a	-4.7886	2.12
102a	-12.8665	118a	-4.7260	1.12
102a	-12.8665	119a	-4.6652	9.36
102a	-12.8665	120a	-4.5710	32.74
102a	-12.8665	121a	-4.4910	4.29
102a	-12.8665	122a	-4.3401	32.62

134 singlet∆E (eV): 7.80Osc. strength : 4.58E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-17.3359	105a	-8.4269	18.24
89a	-17.0557	105a	-8.4269	4.85
95a	-15.5464	109a	-6.7758	1.29
96a	-15.4404	109a	-6.7758	3.33
97a	-14.9221	111a	-6.1729	1.13
98a	-14.5766	113a	-5.6430	1.1
99a	-13.6823	115a	-5.2504	1.99
99a	-13.6823	116a	-5.0789	1.3
100a	-13.1493	118a	-4.7260	8.79
100a	-13.1493	119a	-4.6652	32.7

135 singlet∆E (eV): 7.82Osc. strength : 7.60E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-17.3359	105a	-8.4269	10.29
89a	-17.0557	105a	-8.4269	2.67
96a	-15.4404	109a	-6.7758	2.39
97a	-14.9221	111a	-6.1729	2.84
97a	-14.9221	112a	-5.9769	6.14
98a	-14.5766	112a	-5.9769	8.04
99a	-13.6823	115a	-5.2504	8.88
99a	-13.6823	116a	-5.0789	6.74
100a	-13.1493	115a	-5.2504	1.56
100a	-13.1493	116a	-5.0789	1.15

136 singlet∆E (eV): 7.83Osc. strength : 2.80E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-17.3359	105a	-8.4269	8.35
89a	-17.0557	105a	-8.4269	2.83
89a	-17.0557	106a	-8.0304	1.39
93a	-16.1381	108a	-7.5006	1.06
97a	-14.9221	111a	-6.1729	5.18
97a	-14.9221	112a	-5.9769	18.85
98a	-14.5766	112a	-5.9769	34.33
98a	-14.5766	113a	-5.6430	2.48
99a	-13.6823	116a	-5.0789	2.16
100a	-13.1493	119a	-4.6652	5.74

137 singlet∆E (eV): 7.84Osc. strength : 5.51E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-17.0557	105a	-8.4269	1.45
89a	-17.0557	106a	-8.0304	3
92a	-16.2004	107a	-7.7617	5.93
92a	-16.2004	109a	-6.7758	1.56
93a	-16.1381	107a	-7.7617	3.15
93a	-16.1381	108a	-7.5006	6.62
93a	-16.1381	109a	-6.7758	1.39
95a	-15.5464	109a	-6.7758	1.19
96a	-15.4404	109a	-6.7758	7
97a	-14.9221	112a	-5.9769	1.57

Warning: Σc²_i < 50 %

138 singlet∆E (eV): 7.85Osc. strength : 1.28E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-17.0557	105a	-8.4269	1.29
89a	-17.0557	106a	-8.0304	2.52
93a	-16.1381	108a	-7.5006	1.45
95a	-15.5464	109a	-6.7758	1.17
96a	-15.4404	109a	-6.7758	2.71
98a	-14.5766	112a	-5.9769	1.37
99a	-13.6823	116a	-5.0789	10.55
100a	-13.1493	120a	-4.5710	7.45
100a	-13.1493	121a	-4.4910	1.82
100a	-13.1493	122a	-4.3401	1.35

Warning: Σc²_i < 50 %

139 singlet∆E (eV): 7.86Osc. strength : 2.66E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-17.3359	105a	-8.4269	3.73
89a	-17.0557	105a	-8.4269	1.86
89a	-17.0557	106a	-8.0304	2.82
92a	-16.2004	107a	-7.7617	1.65
92a	-16.2004	108a	-7.5006	1.16
92a	-16.2004	109a	-6.7758	2.19
93a	-16.1381	107a	-7.7617	2.16
93a	-16.1381	108a	-7.5006	5.16
93a	-16.1381	109a	-6.7758	1.02
95a	-15.5464	109a	-6.7758	1.27

Warning: Σc²_i < 50 %

140 singlet∆E (eV): 7.87Osc. strength : 1.84E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-17.3359	105a	-8.4269	26.63
90a	-16.8551	105a	-8.4269	2.22
92a	-16.2004	107a	-7.7617	11.6
92a	-16.2004	108a	-7.5006	4.16
92a	-16.2004	109a	-6.7758	4.69
93a	-16.1381	107a	-7.7617	2.64
93a	-16.1381	108a	-7.5006	7.37
93a	-16.1381	109a	-6.7758	2.28
98a	-14.5766	112a	-5.9769	2.53
99a	-13.6823	116a	-5.0789	4.69

141 singlet∆E (eV): 7.88Osc. strength : 3.66E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-17.3359	105a	-8.4269	1.99
101a	-12.9015	121a	-4.4910	4.09
102a	-12.8665	117a	-4.7886	2.48
102a	-12.8665	118a	-4.7260	2.56
102a	-12.8665	119a	-4.6652	3.71
102a	-12.8665	120a	-4.5710	12.12
102a	-12.8665	121a	-4.4910	42.57
102a	-12.8665	122a	-4.3401	21.13
102a	-12.8665	123a	-4.2116	1.5

142 singlet∆E (eV): 7.89Osc. strength : 1.06E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-17.3359	105a	-8.4269	13.25
89a	-17.0557	105a	-8.4269	20.06
89a	-17.0557	106a	-8.0304	40.63
92a	-16.2004	107a	-7.7617	4.05
92a	-16.2004	108a	-7.5006	1.32
92a	-16.2004	109a	-6.7758	1.69
93a	-16.1381	106a	-8.0304	1.28
93a	-16.1381	107a	-7.7617	2.42
93a	-16.1381	108a	-7.5006	1.65
93a	-16.1381	109a	-6.7758	1.07

143 singlet∆E (eV): 7.90Osc. strength : 1.45E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-17.3359	105a	-8.4269	1.08
89a	-17.0557	106a	-8.0304	1.15
95a	-15.5464	110a	-6.5116	2.18
96a	-15.4404	109a	-6.7758	1.13
96a	-15.4404	110a	-6.5116	1.83
98a	-14.5766	111a	-6.1729	1.57
98a	-14.5766	113a	-5.6430	24.47
100a	-13.1493	118a	-4.7260	2.57
100a	-13.1493	120a	-4.5710	15.07
100a	-13.1493	122a	-4.3401	2.41

144 singlet∆E (eV): 7.92Osc. strength : 1.36E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-15.5464	110a	-6.5116	3.64
97a	-14.9221	112a	-5.9769	6.51
98a	-14.5766	112a	-5.9769	16.09
98a	-14.5766	113a	-5.6430	18.18
98a	-14.5766	115a	-5.2504	2.41
100a	-13.1493	118a	-4.7260	1.36
100a	-13.1493	120a	-4.5710	18.02
100a	-13.1493	122a	-4.3401	9.19
101a	-12.9015	122a	-4.3401	2.96
103a	-12.7053	125a	-3.9566	3.13

145 singlet∆E (eV): 7.93Osc. strength : 1.04E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-16.1381	108a	-7.5006	1.29
95a	-15.5464	109a	-6.7758	3.4
96a	-15.4404	109a	-6.7758	23.68
96a	-15.4404	110a	-6.5116	9.08
97a	-14.9221	112a	-5.9769	6.55
98a	-14.5766	113a	-5.6430	4.02
99a	-13.6823	111a	-6.1729	2.13
99a	-13.6823	115a	-5.2504	1.17
99a	-13.6823	116a	-5.0789	17.14
99a	-13.6823	117a	-4.7886	3.02

146 singlet∆E (eV): 7.94Osc. strength : 3.03E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-15.5464	110a	-6.5116	3.4
95a	-15.5464	111a	-6.1729	1.87
96a	-15.4404	109a	-6.7758	1.57
97a	-14.9221	111a	-6.1729	8.7
97a	-14.9221	112a	-5.9769	19.57
98a	-14.5766	112a	-5.9769	13.36
98a	-14.5766	113a	-5.6430	5.17
98a	-14.5766	114a	-5.4032	1.5
100a	-13.1493	122a	-4.3401	5.4
103a	-12.7053	125a	-3.9566	19.79

147 singlet∆E (eV): 7.96Osc. strength : 1.30E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-15.4404	109a	-6.7758	3.02
96a	-15.4404	110a	-6.5116	3.39
97a	-14.9221	111a	-6.1729	6.21
97a	-14.9221	112a	-5.9769	1.83
98a	-14.5766	112a	-5.9769	2.31
98a	-14.5766	113a	-5.6430	13.07
100a	-13.1493	119a	-4.6652	1.35
101a	-12.9015	122a	-4.3401	2.94
103a	-12.7053	125a	-3.9566	41.48
103a	-12.7053	126a	-3.8798	4.84

148 singlet∆E (eV): 7.98Osc. strength : 4.62E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-17.0557	108a	-7.5006	4.51
91a	-16.5111	107a	-7.7617	1.02
92a	-16.2004	107a	-7.7617	3.27
92a	-16.2004	108a	-7.5006	7.34
92a	-16.2004	109a	-6.7758	3.07
93a	-16.1381	108a	-7.5006	26.1
93a	-16.1381	109a	-6.7758	1.09
97a	-14.9221	112a	-5.9769	1.1
104a	-12.6400	118a	-4.7260	1.5
104a	-12.6400	122a	-4.3401	7.28

149 singlet∆E (eV): 7.98Osc. strength : 7.60E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-17.0557	108a	-7.5006	1.44
90a	-16.8551	106a	-8.0304	1.56
92a	-16.2004	107a	-7.7617	1.57
92a	-16.2004	108a	-7.5006	3.22
93a	-16.1381	108a	-7.5006	10.82
96a	-15.4404	109a	-6.7758	1.34
98a	-14.5766	113a	-5.6430	6.76
99a	-13.6823	117a	-4.7886	1.83
100a	-13.1493	119a	-4.6652	1.3
100a	-13.1493	120a	-4.5710	2.2

Warning: Σc²_i < 50 %

150 singlet∆E (eV): 7.98Osc. strength : 1.14E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-17.0557	108a	-7.5006	1.19
90a	-16.8551	106a	-8.0304	1.08
92a	-16.2004	107a	-7.7617	1
92a	-16.2004	108a	-7.5006	3.24
92a	-16.2004	109a	-6.7758	1.41
93a	-16.1381	108a	-7.5006	15.31
100a	-13.1493	122a	-4.3401	3.33
101a	-12.9015	122a	-4.3401	1.49
101a	-12.9015	123a	-4.2116	2.41
101a	-12.9015	124a	-4.1693	2.4

Warning: Σc²_i < 50 %

151 singlet∆E (eV): 8.04Osc. strength : 1.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-17.0557	105a	-8.4269	3.48
90a	-16.8551	106a	-8.0304	57.64
96a	-15.4404	110a	-6.5116	5
97a	-14.9221	111a	-6.1729	2.31
97a	-14.9221	112a	-5.9769	2.57
99a	-13.6823	118a	-4.7260	1.86
100a	-13.1493	122a	-4.3401	1.14
101a	-12.9015	122a	-4.3401	1.05
101a	-12.9015	124a	-4.1693	7.08
103a	-12.7053	126a	-3.8798	1.17

152 singlet∆E (eV): 8.04Osc. strength : 1.87E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.8551	106a	-8.0304	4.02
95a	-15.5464	109a	-6.7758	1.4
95a	-15.5464	110a	-6.5116	6.68
95a	-15.5464	111a	-6.1729	2.1
96a	-15.4404	110a	-6.5116	1.33
97a	-14.9221	111a	-6.1729	6.26
97a	-14.9221	112a	-5.9769	4.96
99a	-13.6823	118a	-4.7260	3.36
100a	-13.1493	122a	-4.3401	4.47
101a	-12.9015	122a	-4.3401	1.23

Warning: Σc²_i < 50 %

153 singlet∆E (eV): 8.04Osc. strength : 7.43E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.5111	107a	-7.7617	1.15
95a	-15.5464	109a	-6.7758	1
95a	-15.5464	110a	-6.5116	13.83
95a	-15.5464	111a	-6.1729	5.21
95a	-15.5464	112a	-5.9769	1.36
96a	-15.4404	110a	-6.5116	2.85
96a	-15.4404	111a	-6.1729	1.14
97a	-14.9221	111a	-6.1729	13.39
97a	-14.9221	112a	-5.9769	12.24
100a	-13.1493	120a	-4.5710	1.55

154 singlet∆E (eV): 8.06Osc. strength : 1.02E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-17.5959	105a	-8.4269	1.13
89a	-17.0557	105a	-8.4269	3.43
89a	-17.0557	106a	-8.0304	2.76
90a	-16.8551	106a	-8.0304	2.33
100a	-13.1493	119a	-4.6652	1.11
100a	-13.1493	120a	-4.5710	5.62
100a	-13.1493	121a	-4.4910	35.94
100a	-13.1493	122a	-4.3401	1.27
101a	-12.9015	122a	-4.3401	8.98
101a	-12.9015	123a	-4.2116	1.11

155 singlet∆E (eV): 8.07Osc. strength : 1.62E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-17.3359	107a	-7.7617	1.21
89a	-17.0557	105a	-8.4269	2.39
89a	-17.0557	106a	-8.0304	1.36
90a	-16.8551	106a	-8.0304	3.26
102a	-12.8665	121a	-4.4910	1.32
102a	-12.8665	123a	-4.2116	8.76
102a	-12.8665	124a	-4.1693	20.05
102a	-12.8665	126a	-3.8798	3.92
102a	-12.8665	128a	-3.5829	1.42
103a	-12.7053	126a	-3.8798	5.59

Warning: Σc²_i < 50 %

156 singlet∆E (eV): 8.07Osc. strength : 3.40E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-17.0557	106a	-8.0304	1.69
96a	-15.4404	110a	-6.5116	2.72
100a	-13.1493	122a	-4.3401	2.68
101a	-12.9015	122a	-4.3401	1.27
102a	-12.8665	123a	-4.2116	7.28
102a	-12.8665	124a	-4.1693	18.39
102a	-12.8665	126a	-3.8798	2.69
102a	-12.8665	128a	-3.5829	1.06
103a	-12.7053	126a	-3.8798	2.34
104a	-12.6400	124a	-4.1693	1.22

Warning: Σc²_i < 50 %

157 singlet∆E (eV): 8.08Osc. strength : 8.66E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-17.0557	105a	-8.4269	1.2
89a	-17.0557	106a	-8.0304	1.87
90a	-16.8551	106a	-8.0304	8.58
91a	-16.5111	107a	-7.7617	14.92
92a	-16.2004	108a	-7.5006	7.17
99a	-13.6823	116a	-5.0789	1.11
99a	-13.6823	117a	-4.7886	11.24
99a	-13.6823	118a	-4.7260	12.93
99a	-13.6823	123a	-4.2116	1.58
100a	-13.1493	121a	-4.4910	3.42

158 singlet∆E (eV): 8.09Osc. strength : 4.05E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-17.5959	105a	-8.4269	3.53
89a	-17.0557	105a	-8.4269	10.74
89a	-17.0557	106a	-8.0304	9.21
91a	-16.5111	107a	-7.7617	11.74
92a	-16.2004	108a	-7.5006	7.96
95a	-15.5464	110a	-6.5116	1.18
96a	-15.4404	110a	-6.5116	1.61
99a	-13.6823	117a	-4.7886	4.91
99a	-13.6823	118a	-4.7260	10.99
99a	-13.6823	123a	-4.2116	1.02

159 singlet∆E (eV): 8.09Osc. strength : 2.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-17.0557	105a	-8.4269	3.2
89a	-17.0557	106a	-8.0304	2.51
90a	-16.8551	106a	-8.0304	2.19
91a	-16.5111	107a	-7.7617	27.94
92a	-16.2004	108a	-7.5006	9.57
96a	-15.4404	110a	-6.5116	3.6
98a	-14.5766	114a	-5.4032	1.95
99a	-13.6823	117a	-4.7886	4.03
100a	-13.1493	122a	-4.3401	3.17
101a	-12.9015	122a	-4.3401	3.07

160 singlet∆E (eV): 8.10Osc. strength : 3.07E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-17.5959	105a	-8.4269	2.3
89a	-17.0557	105a	-8.4269	7.64
89a	-17.0557	106a	-8.0304	6.79
90a	-16.8551	106a	-8.0304	3.16
91a	-16.5111	107a	-7.7617	3.41
95a	-15.5464	111a	-6.1729	1.62
96a	-15.4404	110a	-6.5116	24.82
96a	-15.4404	111a	-6.1729	1.45
98a	-14.5766	114a	-5.4032	1.4
99a	-13.6823	117a	-4.7886	20.29

161 singlet∆E (eV): 8.12Osc. strength : 5.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-17.5959	105a	-8.4269	1.44
89a	-17.0557	105a	-8.4269	5.58
89a	-17.0557	106a	-8.0304	2.55
89a	-17.0557	108a	-7.5006	1.52
90a	-16.8551	106a	-8.0304	1.46
91a	-16.5111	107a	-7.7617	4.95
96a	-15.4404	110a	-6.5116	14.09
97a	-14.9221	111a	-6.1729	1.17
97a	-14.9221	112a	-5.9769	1.44
98a	-14.5766	114a	-5.4032	4.58

Warning: Σc²_i < 50 %

162 singlet∆E (eV): 8.12Osc. strength : 5.06E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-17.5959	105a	-8.4269	1.68
89a	-17.0557	105a	-8.4269	4.52
89a	-17.0557	106a	-8.0304	3.69
89a	-17.0557	108a	-7.5006	1.06
91a	-16.5111	107a	-7.7617	3.8
92a	-16.2004	108a	-7.5006	11.99
92a	-16.2004	109a	-6.7758	1.11
93a	-16.1381	109a	-6.7758	2.32
94a	-15.8290	109a	-6.7758	2.14
95a	-15.5464	110a	-6.5116	9.57

Warning: Σc²_i < 50 %

163 singlet∆E (eV): 8.13Osc. strength : 5.00E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-17.0557	105a	-8.4269	1.2
89a	-17.0557	106a	-8.0304	1.01
91a	-16.5111	107a	-7.7617	4.34
92a	-16.2004	108a	-7.5006	9.17
92a	-16.2004	109a	-6.7758	1.27
93a	-16.1381	108a	-7.5006	1.07
93a	-16.1381	109a	-6.7758	2
94a	-15.8290	109a	-6.7758	7.12
94a	-15.8290	110a	-6.5116	1.06
95a	-15.5464	109a	-6.7758	3.22

Warning: Σc²_i < 50 %

164 singlet∆E (eV): 8.15Osc. strength : 1.39E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-17.0557	108a	-7.5006	3.11
98a	-14.5766	114a	-5.4032	2.03
99a	-13.6823	117a	-4.7886	1.82
99a	-13.6823	119a	-4.6652	1.07
101a	-12.9015	123a	-4.2116	1.71
101a	-12.9015	126a	-3.8798	2.11
102a	-12.8665	123a	-4.2116	1.49
104a	-12.6400	121a	-4.4910	1.57
104a	-12.6400	125a	-3.9566	36.91
104a	-12.6400	126a	-3.8798	5.44

165 singlet∆E (eV): 8.17Osc. strength : 1.88E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-17.3359	106a	-8.0304	2.32
88a	-17.3359	107a	-7.7617	25.13
88a	-17.3359	108a	-7.5006	1.31
90a	-16.8551	107a	-7.7617	8.42
98a	-14.5766	114a	-5.4032	2.69
99a	-13.6823	119a	-4.6652	7.74
102a	-12.8665	123a	-4.2116	11.15
102a	-12.8665	124a	-4.1693	3.81
102a	-12.8665	125a	-3.9566	5.49
102a	-12.8665	128a	-3.5829	1.27

166 singlet∆E (eV): 8.17Osc. strength : 3.06E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-17.3359	107a	-7.7617	9.53
88a	-17.3359	108a	-7.5006	1.07
89a	-17.0557	107a	-7.7617	2.39
89a	-17.0557	108a	-7.5006	8.13
90a	-16.8551	107a	-7.7617	5.79
91a	-16.5111	107a	-7.7617	1.69
92a	-16.2004	108a	-7.5006	1.92
92a	-16.2004	109a	-6.7758	1.09
93a	-16.1381	108a	-7.5006	1.05
94a	-15.8290	109a	-6.7758	1.19

Warning: Σc²_i < 50 %

167 singlet∆E (eV): 8.17Osc. strength : 4.68E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-17.3359	107a	-7.7617	2.1
91a	-16.5111	107a	-7.7617	6.88
92a	-16.2004	108a	-7.5006	9.8
92a	-16.2004	109a	-6.7758	4.11
93a	-16.1381	108a	-7.5006	1.65
93a	-16.1381	109a	-6.7758	1.47
94a	-15.8290	109a	-6.7758	2.02
95a	-15.5464	110a	-6.5116	13.07
95a	-15.5464	111a	-6.1729	6.62
98a	-14.5766	114a	-5.4032	14.1

168 singlet∆E (eV): 8.18Osc. strength : 2.45E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-17.0557	108a	-7.5006	2.8
99a	-13.6823	118a	-4.7260	3.87
99a	-13.6823	119a	-4.6652	9.12
101a	-12.9015	122a	-4.3401	1.04
101a	-12.9015	123a	-4.2116	13.38
101a	-12.9015	124a	-4.1693	4.35
101a	-12.9015	125a	-3.9566	1.47
101a	-12.9015	126a	-3.8798	1.31
102a	-12.8665	123a	-4.2116	14.91
102a	-12.8665	124a	-4.1693	2.91

169 singlet∆E (eV): 8.18Osc. strength : 7.38E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-17.3359	106a	-8.0304	1.21
88a	-17.3359	107a	-7.7617	13.74
90a	-16.8551	107a	-7.7617	1.13
91a	-16.5111	107a	-7.7617	3.38
92a	-16.2004	108a	-7.5006	3.36
92a	-16.2004	109a	-6.7758	2.22
95a	-15.5464	110a	-6.5116	6.5
95a	-15.5464	111a	-6.1729	3.5
99a	-13.6823	118a	-4.7260	6.33
99a	-13.6823	119a	-4.6652	16.2

170 singlet∆E (eV): 8.19Osc. strength : 4.56E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-14.5766	114a	-5.4032	10.59
99a	-13.6823	119a	-4.6652	5.57
101a	-12.9015	123a	-4.2116	5.42
102a	-12.8665	123a	-4.2116	1.51
104a	-12.6400	123a	-4.2116	8.02
104a	-12.6400	125a	-3.9566	9.39
104a	-12.6400	126a	-3.8798	22.87
104a	-12.6400	127a	-3.7919	14
104a	-12.6400	133a	-3.2377	1.89

171 singlet∆E (eV): 8.21Osc. strength : 2.75E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-17.3359	107a	-7.7617	2.3
101a	-12.9015	124a	-4.1693	2.61
101a	-12.9015	127a	-3.7919	1.02
102a	-12.8665	118a	-4.7260	1.08
102a	-12.8665	123a	-4.2116	1.86
102a	-12.8665	124a	-4.1693	23.37
102a	-12.8665	125a	-3.9566	17.2
102a	-12.8665	126a	-3.8798	6.77
102a	-12.8665	128a	-3.5829	4.32
102a	-12.8665	129a	-3.4925	1.32

172 singlet∆E (eV): 8.21Osc. strength : 2.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-17.3359	107a	-7.7617	1.98
89a	-17.0557	107a	-7.7617	3.42
89a	-17.0557	108a	-7.5006	20.29
90a	-16.8551	107a	-7.7617	1.02
93a	-16.1381	108a	-7.5006	3.9
94a	-15.8290	109a	-6.7758	1.84
98a	-14.5766	114a	-5.4032	3.41
101a	-12.9015	123a	-4.2116	3.1
101a	-12.9015	125a	-3.9566	4.57
101a	-12.9015	126a	-3.8798	1.38

Warning: Σc²_i < 50 %

173 singlet∆E (eV): 8.23Osc. strength : 6.21E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-17.0557	107a	-7.7617	1.61
89a	-17.0557	108a	-7.5006	9.45
93a	-16.1381	108a	-7.5006	1.42
98a	-14.5766	114a	-5.4032	3.13
99a	-13.6823	118a	-4.7260	1.62
99a	-13.6823	119a	-4.6652	9.14
101a	-12.9015	123a	-4.2116	1.3
101a	-12.9015	125a	-3.9566	1.09
103a	-12.7053	124a	-4.1693	1.28
103a	-12.7053	125a	-3.9566	1.93

Warning: Σc²_i < 50 %

174 singlet∆E (eV): 8.23Osc. strength : 1.32E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-17.3359	107a	-7.7617	1.18
89a	-17.0557	107a	-7.7617	1.08
89a	-17.0557	108a	-7.5006	4.41
96a	-15.4404	110a	-6.5116	1.66
98a	-14.5766	114a	-5.4032	3.74
99a	-13.6823	111a	-6.1729	1.08
99a	-13.6823	118a	-4.7260	14.35
99a	-13.6823	119a	-4.6652	23.6
99a	-13.6823	120a	-4.5710	4.5
99a	-13.6823	123a	-4.2116	1.14

175 singlet∆E (eV): 8.24Osc. strength : 1.41E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-17.0557	108a	-7.5006	3.56
92a	-16.2004	109a	-6.7758	1.37
94a	-15.8290	109a	-6.7758	5.36
96a	-15.4404	110a	-6.5116	1.58
99a	-13.6823	118a	-4.7260	3.38
100a	-13.1493	123a	-4.2116	2.23
100a	-13.1493	124a	-4.1693	10.68
101a	-12.9015	123a	-4.2116	5.54
101a	-12.9015	124a	-4.1693	1.51
101a	-12.9015	126a	-3.8798	1.14

Warning: Σc²_i < 50 %

176 singlet∆E (eV): 8.25Osc. strength : 2.90E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-17.0557	107a	-7.7617	1.06
89a	-17.0557	108a	-7.5006	3.97
92a	-16.2004	109a	-6.7758	1.99
93a	-16.1381	108a	-7.5006	1.29
93a	-16.1381	109a	-6.7758	1.23
94a	-15.8290	109a	-6.7758	23.38
94a	-15.8290	110a	-6.5116	2.3
95a	-15.5464	110a	-6.5116	1.57
95a	-15.5464	111a	-6.1729	1.24
100a	-13.1493	123a	-4.2116	4.72

Warning: Σc²_i < 50 %

177 singlet∆E (eV): 8.26Osc. strength : 7.53E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-16.2004	109a	-6.7758	1.19
93a	-16.1381	109a	-6.7758	1.11
94a	-15.8290	109a	-6.7758	28.3
94a	-15.8290	110a	-6.5116	2.56
98a	-14.5766	114a	-5.4032	2.25
99a	-13.6823	118a	-4.7260	1.3
99a	-13.6823	119a	-4.6652	3.33
100a	-13.1493	123a	-4.2116	8.59
100a	-13.1493	124a	-4.1693	12.26
100a	-13.1493	126a	-3.8798	1.99

178 singlet∆E (eV): 8.27Osc. strength : 7.36E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-15.8290	109a	-6.7758	1.66
100a	-13.1493	124a	-4.1693	3.76
101a	-12.9015	125a	-3.9566	2.66
102a	-12.8665	117a	-4.7886	1.34
102a	-12.8665	121a	-4.4910	1.35
102a	-12.8665	123a	-4.2116	2.51
102a	-12.8665	125a	-3.9566	42.3
102a	-12.8665	126a	-3.8798	13.53
102a	-12.8665	127a	-3.7919	6.5
102a	-12.8665	129a	-3.4925	1.5

179 singlet∆E (eV): 8.28Osc. strength : 4.50E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-15.8290	109a	-6.7758	4.69
98a	-14.5766	114a	-5.4032	8.95
99a	-13.6823	120a	-4.5710	1.32
100a	-13.1493	123a	-4.2116	1.2
100a	-13.1493	124a	-4.1693	12.54
100a	-13.1493	126a	-3.8798	1.06
101a	-12.9015	122a	-4.3401	2.16
101a	-12.9015	124a	-4.1693	1.1
101a	-12.9015	126a	-3.8798	29
101a	-12.9015	127a	-3.7919	12.64

180 singlet∆E (eV): 8.30Osc. strength : 8.36E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.6823	118a	-4.7260	2.96
99a	-13.6823	120a	-4.5710	2.55
100a	-13.1493	123a	-4.2116	2.4
100a	-13.1493	124a	-4.1693	4.46
101a	-12.9015	123a	-4.2116	1.12
101a	-12.9015	125a	-3.9566	31.28
101a	-12.9015	126a	-3.8798	6.28
101a	-12.9015	127a	-3.7919	9.63
102a	-12.8665	126a	-3.8798	1.2
103a	-12.7053	127a	-3.7919	4.62

181 singlet∆E (eV): 8.30Osc. strength : 2.15E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-17.5959	105a	-8.4269	1.84
94a	-15.8290	109a	-6.7758	1.84
101a	-12.9015	125a	-3.9566	3.82
101a	-12.9015	126a	-3.8798	1.6
103a	-12.7053	127a	-3.7919	1.01
104a	-12.6400	124a	-4.1693	2.8
104a	-12.6400	125a	-3.9566	5.51
104a	-12.6400	126a	-3.8798	7.15
104a	-12.6400	127a	-3.7919	6.01
104a	-12.6400	128a	-3.5829	4.29

Warning: Σc²_i < 50 %

182 singlet∆E (eV): 8.33Osc. strength : 6.01E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-17.8183	106a	-8.0304	2.42
86a	-17.7309	105a	-8.4269	1.13
87a	-17.5959	105a	-8.4269	20.31
87a	-17.5959	106a	-8.0304	1.6
89a	-17.0557	105a	-8.4269	4.07
91a	-16.5111	108a	-7.5006	2.79
98a	-14.5766	115a	-5.2504	1.06
99a	-13.6823	120a	-4.5710	16.98
100a	-13.1493	122a	-4.3401	1.18
100a	-13.1493	123a	-4.2116	4.67

183 singlet∆E (eV): 8.34Osc. strength : 6.30E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-17.8183	106a	-8.0304	2.01
86a	-17.7309	105a	-8.4269	1.25
87a	-17.5959	105a	-8.4269	26.35
87a	-17.5959	106a	-8.0304	3.06
89a	-17.0557	105a	-8.4269	5.41
91a	-16.5111	108a	-7.5006	1.56
99a	-13.6823	120a	-4.5710	4.98
100a	-13.1493	122a	-4.3401	1.67
100a	-13.1493	123a	-4.2116	5.57
100a	-13.1493	124a	-4.1693	9.76

184 singlet∆E (eV): 8.35Osc. strength : 1.27E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-17.5959	105a	-8.4269	1.95
91a	-16.5111	107a	-7.7617	3.16
91a	-16.5111	108a	-7.5006	53.61
91a	-16.5111	109a	-6.7758	15.32
91a	-16.5111	110a	-6.5116	1.84
92a	-16.2004	109a	-6.7758	1.26
93a	-16.1381	109a	-6.7758	2.6
95a	-15.5464	110a	-6.5116	1.61
99a	-13.6823	120a	-4.5710	6.23
100a	-13.1493	123a	-4.2116	1.1

185 singlet∆E (eV): 8.36Osc. strength : 4.88E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-17.8183	105a	-8.4269	2.1
87a	-17.5959	105a	-8.4269	5.71
90a	-16.8551	107a	-7.7617	3.1
91a	-16.5111	108a	-7.5006	4.07
91a	-16.5111	109a	-6.7758	1.48
96a	-15.4404	111a	-6.1729	1.49
99a	-13.6823	119a	-4.6652	1.21
99a	-13.6823	120a	-4.5710	35.95
99a	-13.6823	121a	-4.4910	1.77
99a	-13.6823	122a	-4.3401	2.03

186 singlet∆E (eV): 8.39Osc. strength : 2.99E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.8551	107a	-7.7617	1.61
92a	-16.2004	111a	-6.1729	1.03
94a	-15.8290	110a	-6.5116	1.01
98a	-14.5766	115a	-5.2504	4.69
99a	-13.6823	118a	-4.7260	1.67
100a	-13.1493	123a	-4.2116	35.34
100a	-13.1493	124a	-4.1693	2.36
100a	-13.1493	126a	-3.8798	1.73
101a	-12.9015	123a	-4.2116	4.5
101a	-12.9015	125a	-3.9566	9.45

187 singlet∆E (eV): 8.40Osc. strength : 6.46E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-17.8183	105a	-8.4269	1.69
91a	-16.5111	111a	-6.1729	1.05
92a	-16.2004	110a	-6.5116	2.32
92a	-16.2004	111a	-6.1729	18.69
92a	-16.2004	112a	-5.9769	1.04
93a	-16.1381	110a	-6.5116	2.34
93a	-16.1381	111a	-6.1729	8.98
94a	-15.8290	109a	-6.7758	1.53
94a	-15.8290	110a	-6.5116	11.58
96a	-15.4404	111a	-6.1729	7.96

188 singlet∆E (eV): 8.41Osc. strength : 1.07E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-16.8551	107a	-7.7617	4.15
92a	-16.2004	110a	-6.5116	3.98
92a	-16.2004	111a	-6.1729	9.88
93a	-16.1381	111a	-6.1729	4.96
94a	-15.8290	109a	-6.7758	1.66
94a	-15.8290	110a	-6.5116	5.81
94a	-15.8290	111a	-6.1729	1.72
97a	-14.9221	113a	-5.6430	4.07
98a	-14.5766	112a	-5.9769	1.49
98a	-14.5766	113a	-5.6430	1.6

Warning: Σc²_i < 50 %

189 singlet∆E (eV): 8.42Osc. strength : 9.51E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-18.3009	106a	-8.0304	1.32
85a	-17.8183	105a	-8.4269	9.05
85a	-17.8183	106a	-8.0304	2.47
87a	-17.5959	105a	-8.4269	6.16
87a	-17.5959	106a	-8.0304	3.89
88a	-17.3359	107a	-7.7617	5.97
90a	-16.8551	107a	-7.7617	26.96
99a	-13.6823	120a	-4.5710	4.34
100a	-13.1493	124a	-4.1693	2.36
100a	-13.1493	125a	-3.9566	7.99

190 singlet∆E (eV): 8.43Osc. strength : 1.30E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-17.5959	106a	-8.0304	1.12
88a	-17.3359	107a	-7.7617	1.7
90a	-16.8551	107a	-7.7617	4.28
93a	-16.1381	109a	-6.7758	1.05
94a	-15.8290	110a	-6.5116	2.69
95a	-15.5464	111a	-6.1729	1.33
96a	-15.4404	111a	-6.1729	7.21
97a	-14.9221	113a	-5.6430	1.3
98a	-14.5766	115a	-5.2504	7.61
99a	-13.6823	120a	-4.5710	1.12

Warning: Σc²_i < 50 %

191 singlet∆E (eV): 8.44Osc. strength : 1.54E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-17.8183	105a	-8.4269	5.01
85a	-17.8183	106a	-8.0304	1.68
87a	-17.5959	105a	-8.4269	1.72
87a	-17.5959	106a	-8.0304	2.47
88a	-17.3359	107a	-7.7617	1.95
90a	-16.8551	107a	-7.7617	16.66
92a	-16.2004	110a	-6.5116	1.84
92a	-16.2004	111a	-6.1729	8.37
93a	-16.1381	110a	-6.5116	1.2
93a	-16.1381	111a	-6.1729	4.52

Warning: Σc²_i < 50 %

192 singlet∆E (eV): 8.45Osc. strength : 1.71E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-18.3513	105a	-8.4269	1.57
83a	-18.3513	106a	-8.0304	1.08
84a	-18.3009	106a	-8.0304	2.6
85a	-17.8183	105a	-8.4269	3.65
85a	-17.8183	106a	-8.0304	6.88
86a	-17.7309	105a	-8.4269	8.58
87a	-17.5959	105a	-8.4269	1.78
87a	-17.5959	106a	-8.0304	13.46
88a	-17.3359	106a	-8.0304	1.51
90a	-16.8551	106a	-8.0304	1.1

Warning: Σc²_i < 50 %

193 singlet∆E (eV): 8.46Osc. strength : 2.64E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-17.5959	106a	-8.0304	1.25
96a	-15.4404	111a	-6.1729	2.29
97a	-14.9221	114a	-5.4032	1.05
98a	-14.5766	115a	-5.2504	8.57
100a	-13.1493	117a	-4.7886	1.13
100a	-13.1493	123a	-4.2116	2.74
100a	-13.1493	124a	-4.1693	2.22
100a	-13.1493	126a	-3.8798	28.94
100a	-13.1493	127a	-3.7919	3.72
100a	-13.1493	128a	-3.5829	3.43

194 singlet∆E (eV): 8.47Osc. strength : 1.36E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-17.7309	105a	-8.4269	1.14
90a	-16.8551	107a	-7.7617	2.67
94a	-15.8290	110a	-6.5116	2.75
100a	-13.1493	125a	-3.9566	2.55
101a	-12.9015	126a	-3.8798	3.23
102a	-12.8665	118a	-4.7260	1.22
102a	-12.8665	123a	-4.2116	2.95
102a	-12.8665	126a	-3.8798	39.61
102a	-12.8665	127a	-3.7919	3.4
102a	-12.8665	128a	-3.5829	3.62

195 singlet∆E (eV): 8.47Osc. strength : 5.42E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-17.7309	105a	-8.4269	1.19
94a	-15.8290	109a	-6.7758	4.39
94a	-15.8290	110a	-6.5116	40.98
98a	-14.5766	114a	-5.4032	1.3
98a	-14.5766	115a	-5.2504	14.82
98a	-14.5766	116a	-5.0789	1.01
98a	-14.5766	117a	-4.7886	1.81
100a	-13.1493	123a	-4.2116	2.41
100a	-13.1493	125a	-3.9566	1.9
100a	-13.1493	126a	-3.8798	4.46

196 singlet∆E (eV): 8.49Osc. strength : 1.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-17.7309	105a	-8.4269	2.9
91a	-16.5111	108a	-7.5006	1.84
91a	-16.5111	109a	-6.7758	1.47
92a	-16.2004	109a	-6.7758	10.25
92a	-16.2004	110a	-6.5116	1.3
93a	-16.1381	109a	-6.7758	22.85
93a	-16.1381	110a	-6.5116	3.62
95a	-15.5464	110a	-6.5116	1.03
96a	-15.4404	111a	-6.1729	2.52
97a	-14.9221	112a	-5.9769	1.07

Warning: Σc²_i < 50 %

197 singlet∆E (eV): 8.50Osc. strength : 9.70E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-17.8183	106a	-8.0304	1.31
86a	-17.7309	105a	-8.4269	73.43
87a	-17.5959	105a	-8.4269	4.55
92a	-16.2004	109a	-6.7758	1.38
93a	-16.1381	109a	-6.7758	2.51
97a	-14.9221	113a	-5.6430	1.05
102a	-12.8665	127a	-3.7919	1.01

198 singlet∆E (eV): 8.51Osc. strength : 3.43E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-16.2004	109a	-6.7758	3.12
93a	-16.1381	109a	-6.7758	5.94
93a	-16.1381	110a	-6.5116	1.89
94a	-15.8290	110a	-6.5116	1.26
97a	-14.9221	113a	-5.6430	2.25
99a	-13.6823	121a	-4.4910	1.76
100a	-13.1493	126a	-3.8798	2.7
103a	-12.7053	128a	-3.5829	2.24
103a	-12.7053	129a	-3.4925	5.66
103a	-12.7053	130a	-3.4323	16.86

Warning: Σc²_i < 50 %

199 singlet∆E (eV): 8.52Osc. strength : 7.29E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-17.7309	105a	-8.4269	1.38
92a	-16.2004	109a	-6.7758	1.91
93a	-16.1381	109a	-6.7758	2.59
93a	-16.1381	110a	-6.5116	1.21
94a	-15.8290	110a	-6.5116	2.04
96a	-15.4404	111a	-6.1729	4.72
97a	-14.9221	113a	-5.6430	2.34
100a	-13.1493	126a	-3.8798	1.16
103a	-12.7053	129a	-3.4925	1.59
103a	-12.7053	130a	-3.4323	7.99

Warning: Σc²_i < 50 %

200 singlet∆E (eV): 8.53Osc. strength : 1.66E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-17.8183	105a	-8.4269	1.24
101a	-12.9015	127a	-3.7919	2.78
102a	-12.8665	122a	-4.3401	2.19
102a	-12.8665	123a	-4.2116	1.16
102a	-12.8665	127a	-3.7919	45.52
102a	-12.8665	128a	-3.5829	3.35
102a	-12.8665	130a	-3.4323	8.84
102a	-12.8665	131a	-3.3313	1.45
102a	-12.8665	134a	-3.1448	1.62
102a	-12.8665	135a	-3.1164	1.73

Final results


Total Energy	-1969.19569413	Eh
Final Single Point Energy	-1969.13185278
Nuclear Repulsion	2941.40767495	Eh

Report data

This HTML file

Title:	/Principal_dataset/3f 3f-f-cation__TDDFT
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328789
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C16H18N6O3S2
Calculation type:	Single point
Method:	DFT ( PBE0 )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

TDHF / TDDFT

Dominant contributions

SINGLET

Final results