/Principal_dataset/3g 3g-f-cation_

JOB |

Atomic coordinates [Å]

41
/Principal_dataset/3g 3g-f-cation__TDDFT
S	3.476513	-2.232466	-4.351150
S	-5.492495	1.258901	-1.293470
H	1.467080	-0.039940	5.111356
N	1.526845	-3.556496	-0.023377
N	-0.878512	1.507140	0.447841
O	0.467833	0.692294	-1.954521
O	-2.707074	-2.679288	-0.991867
C	-0.316617	-1.394114	0.195807
C	1.854706	0.048243	3.000568
C	1.401013	-0.308004	1.739401
C	1.119339	-0.308362	4.121153
C	0.206938	-1.007991	1.571828
C	-0.057589	-1.027281	3.983176
C	-0.506097	-1.371938	2.718198
C	-1.609108	-0.691972	-0.182787
C	-2.683812	-1.401179	-0.722772
C	-1.851878	0.670843	0.015044
N	-3.835622	-0.798984	-1.042875
N	-3.030965	1.217052	-0.321779
C	-4.108702	0.547185	-0.887048
N	2.373217	-2.797422	-2.012469
C	2.532985	-1.927397	-3.082144
C	1.556488	-2.610156	-0.959380
N	1.817987	-0.762287	-2.895966
C	0.744302	-1.455735	-0.886944
C	0.985609	-0.506128	-1.871282
H	2.114611	-4.373370	-0.089091
H	-1.920634	-3.149564	-0.689801
H	0.078872	1.024329	-1.120682
H	-1.117207	2.472139	0.633380
H	-0.622855	-2.439261	0.337444
H	2.785240	0.592157	3.106848
H	1.994623	-0.049725	0.867775
H	-0.628477	-1.328828	4.852738
Cl	-1.955985	-2.299298	2.577550
H	1.956197	-0.037774	-3.591825
H	2.954960	-3.624416	-2.074005
H	-3.203576	2.204099	-0.171838
H	-4.583410	-1.363951	-1.432353
H	-0.202150	1.113550	1.099512
H	1.159367	-3.353765	0.892300

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	1.610493
S2	C20	1.608292
H3	C11	1.083271
N4	H27	1.008499
N4	H41	1.007276
N4	C23	1.331368
N5	H40	1.018358
N5	H30	1.011248
N5	C17	1.354307
O6	H29	0.978175
O6	C26	1.308142
O7	C16	1.306337
O7	H28	0.964827
C8	H31	1.098260
C8	C15	1.518838
C8	C25	1.517134
C8	C12	1.522049
C9	C10	1.386828
C9	H32	1.083066
C9	C11	1.386954
C10	H33	1.085731
C10	C12	1.394230
C11	C13	1.386016
C12	C14	1.398228
C13	C14	1.385683
C13	H34	1.083043
C14	Cl35	1.726833
C15	C17	1.398334
C15	C16	1.396262
C16	N18	1.338571
C17	N19	1.342401
N18	C20	1.382399
N18	H39	1.014923
N19	H38	1.013182
N19	C20	1.389161
N21	C22	1.388047
N21	C23	1.345775
N21	H37	1.012981
C22	N24	1.379625
C23	C25	1.413358
N24	H36	1.014022
N24	C26	1.344785
C25	C26	1.388850

Total SCF energy

	Value	Units
Total Energy	-2314.23056164	Eh
Nuclear Repulsion	2929.58284307	Eh
Electronic Energy	-5243.81340471	Eh
One Electron Energy	-8951.65836595	Eh
Two Electron Energy	3707.84496125	Eh
Potential Energy	-4621.09208022	Eh
Kinetic Energy	2306.86151859	Eh
Virial Ratio	2.00319440

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	11.07973	-9.81058	1.26915
y	3.32860	-3.35830	-0.02970
z	7.15846	-6.14064	1.01782
μ [Debye]			4.13586

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	-85.047612	0.00	0	0.0000
1	singlet	-84.922664	3.40	27423	364.664	1.30E-04	-2.27E-02	-1.56E-02	2.82E-02	3.96E-02
2	singlet	-84.920601	3.46	27876	358.741	2.17E-05	8.78E-03	3.02E-03	-1.30E-02	1.61E-02
3	singlet	-84.920359	3.46	27929	358.059	1.89E-05	1.23E-02	-8.38E-03	3.89E-04	1.48E-02
4	singlet	-84.917921	3.53	28464	351.327	1.05E-04	-2.51E-02	-2.39E-02	4.57E-03	3.49E-02
5	singlet	-84.913711	3.64	29388	340.282	1.66E-02	-6.52E-02	-4.13E-01	-1.04E-01	4.31E-01
6	singlet	-84.909383	3.76	30337	329.629	1.07E-02	1.56E-01	-2.19E-01	2.10E-01	3.41E-01
7	singlet	-84.908059	3.80	30628	326.501	1.62E-04	-3.76E-02	-1.63E-02	7.36E-03	4.17E-02
8	singlet	-84.902348	3.95	31882	313.664	4.47E-03	-5.65E-02	-1.19E-01	1.69E-01	2.15E-01
9	singlet	-84.897666	4.08	32909	303.870	3.26E-03	1.38E-01	-2.55E-02	1.13E-01	1.80E-01
10	singlet	-84.891369	4.25	34291	291.624	2.03E-05	1.05E-03	-1.36E-02	-2.65E-03	1.41E-02
11	singlet	-84.887234	4.36	35199	284.105	5.02E-03	1.97E-01	-5.18E-02	7.41E-02	2.16E-01
12	singlet	-84.883014	4.48	36125	276.820	3.58E-04	-4.66E-02	3.26E-02	-4.38E-03	5.70E-02
13	singlet	-84.881649	4.52	36424	274.544	3.47E-04	5.00E-03	4.94E-02	-2.60E-02	5.60E-02
14	singlet	-84.878019	4.61	37221	268.668	6.23E-02	-6.77E-01	2.78E-01	1.19E-01	7.42E-01
15	singlet	-84.877749	4.62	37280	268.240	3.40E-02	-4.83E-01	1.47E-01	2.11E-01	5.48E-01
16	singlet	-84.869950	4.83	38992	256.465	3.55E-04	1.29E-02	1.70E-02	5.04E-02	5.48E-02
17	singlet	-84.868803	4.87	39244	254.820	3.66E-02	-5.02E-01	1.95E-01	-1.28E-01	5.54E-01
18	singlet	-84.866269	4.93	39800	251.258	2.72E-01	1.23	-5.09E-01	-6.77E-01	1.50
19	singlet	-84.863820	5.00	40338	247.910	1.98E-02	-1.98E-01	1.09E-01	3.32E-01	4.02E-01
20	singlet	-84.859657	5.11	41251	242.420	1.37E-01	8.51E-01	-4.41E-01	4.22E-01	1.04
21	singlet	-84.858279	5.15	41554	240.656	4.75E-01	-1.63	6.23E-01	8.34E-01	1.93
22	singlet	-84.856416	5.20	41962	238.311	7.63E-02	6.31E-01	-2.21E-01	3.88E-01	7.74E-01
23	singlet	-84.855548	5.23	42153	237.234	1.98E-01	-4.33E-01	1.74E-01	-1.15	1.24
24	singlet	-84.851817	5.33	42972	232.713	4.13E-03	1.12E-01	2.08E-02	-1.35E-01	1.77E-01
25	singlet	-84.850948	5.35	43162	231.685	1.30E-01	-3.86E-01	1.38E-01	9.07E-01	9.96E-01
26	singlet	-84.849970	5.38	43377	230.538	7.99E-02	-2.16E-01	1.88E-01	-7.24E-01	7.78E-01
27	singlet	-84.848947	5.41	43602	229.351	1.57E-02	2.80E-01	-1.18E-01	1.62E-01	3.45E-01
28	singlet	-84.848589	5.42	43680	228.939	3.74E-02	-2.58E-02	5.50E-02	-5.28E-01	5.31E-01
29	singlet	-84.847154	5.45	43995	227.300	4.10E-02	4.69E-01	-2.56E-01	1.46E-01	5.54E-01
30	singlet	-84.844906	5.52	44489	224.779	2.37E-02	-3.38E-01	1.91E-01	1.57E-01	4.19E-01
31	singlet	-84.844212	5.53	44641	224.012	4.52E-02	2.50E-01	-8.12E-03	-5.20E-01	5.77E-01
32	singlet	-84.844148	5.54	44655	223.942	9.00E-03	2.54E-01	-3.50E-02	2.41E-02	2.57E-01
33	singlet	-84.843395	5.56	44820	223.116	1.37E-02	-7.82E-02	1.10E-01	-2.86E-01	3.17E-01
34	singlet	-84.840260	5.64	45508	219.743	1.78E-03	-6.03E-02	4.93E-03	-9.61E-02	1.13E-01
35	singlet	-84.837877	5.71	46031	217.246	2.21E-02	2.28E-01	2.10E-01	2.48E-01	3.97E-01
36	singlet	-84.837512	5.72	46111	216.868	1.31E-02	2.54E-01	1.30E-01	-1.10E-01	3.06E-01
37	singlet	-84.837010	5.73	46221	216.352	7.74E-03	1.59E-01	-8.91E-02	1.47E-01	2.34E-01
38	singlet	-84.836183	5.75	46403	215.506	2.80E-02	1.87E-01	-3.55E-01	1.93E-01	4.46E-01
39	singlet	-84.831348	5.88	47464	210.687	5.42E-03	3.54E-02	9.42E-02	-1.65E-01	1.93E-01
40	singlet	-84.830635	5.90	47621	209.995	4.01E-02	4.93E-01	-1.13E-01	1.45E-01	5.26E-01
41	singlet	-84.830528	5.91	47644	209.891	5.99E-02	-1.10E-01	5.46E-01	-3.20E-01	6.43E-01
42	singlet	-84.826008	6.03	48636	205.610	6.94E-02	-4.92E-01	2.86E-01	-3.80E-01	6.85E-01
43	singlet	-84.825579	6.04	48730	205.213	4.94E-02	2.43E-01	5.11E-01	-1.16E-01	5.78E-01
44	singlet	-84.824433	6.07	48982	204.159	5.84E-03	1.91E-01	-1.93E-02	-4.65E-02	1.98E-01
45	singlet	-84.823284	6.10	49234	203.113	1.17E-01	5.52E-01	6.23E-01	2.99E-01	8.85E-01
46	singlet	-84.821782	6.15	49564	201.763	2.70E-02	-1.05E-01	3.91E-01	-1.23E-01	4.24E-01
47	singlet	-84.821020	6.17	49731	201.084	2.71E-02	-1.31E-01	3.21E-01	-2.43E-01	4.24E-01
48	singlet	-84.820770	6.17	49786	200.862	4.55E-03	-1.17E-01	-1.26E-01	1.63E-02	1.73E-01
49	singlet	-84.818872	6.22	50202	199.196	1.42E-02	-1.40E-01	1.20E-01	2.42E-01	3.05E-01
50	singlet	-84.814779	6.34	51101	195.694	2.58E-02	-3.36E-01	-2.21E-01	-6.17E-02	4.08E-01
51	singlet	-84.813735	6.36	51330	194.821	5.13E-02	-3.52E-01	-1.49E-01	4.27E-01	5.73E-01
52	singlet	-84.812304	6.40	51644	193.636	1.11E-02	5.80E-02	-1.13E-01	2.34E-01	2.67E-01
53	singlet	-84.812069	6.41	51696	193.442	3.46E-02	-2.16E-01	2.31E-01	-3.46E-01	4.69E-01
54	singlet	-84.810398	6.45	52062	192.080	1.61E-02	2.75E-02	-3.03E-01	9.40E-02	3.19E-01
55	singlet	-84.808764	6.50	52421	190.766	2.51E-02	1.33E-01	-1.32E-01	-3.49E-01	3.97E-01
56	singlet	-84.808725	6.50	52429	190.734	4.62E-02	2.49E-01	-6.86E-02	4.72E-01	5.38E-01
57	singlet	-84.806440	6.56	52931	188.927	1.61E-02	-8.28E-02	-1.81E-01	2.46E-01	3.17E-01
58	singlet	-84.805533	6.59	53130	188.220	1.34E-02	-1.73E-01	-1.87E-01	-1.33E-01	2.88E-01
59	singlet	-84.803728	6.64	53526	186.827	9.10E-03	-2.80E-02	-7.63E-02	-2.22E-01	2.36E-01
60	singlet	-84.803653	6.64	53542	186.770	2.52E-02	-5.36E-02	-2.49E-01	2.99E-01	3.93E-01
61	singlet	-84.803349	6.65	53609	186.537	2.60E-02	-2.61E-01	3.02E-01	-1.08E-02	4.00E-01
62	singlet	-84.802645	6.67	53764	186.001	2.94E-02	8.50E-02	2.11E-01	-3.58E-01	4.24E-01
63	singlet	-84.801693	6.69	53973	185.281	1.80E-02	2.26E-01	-1.85E-01	-1.56E-01	3.31E-01
64	singlet	-84.800897	6.71	54147	184.683	1.32E-02	2.05E-01	1.94E-01	1.21E-02	2.83E-01
65	singlet	-84.799804	6.74	54387	183.868	5.22E-03	1.00E-01	-1.45E-01	1.54E-02	1.77E-01
66	singlet	-84.799357	6.76	54485	183.537	2.22E-02	2.14E-01	8.80E-02	-2.83E-01	3.66E-01
67	singlet	-84.798521	6.78	54669	182.921	6.70E-03	8.26E-03	-1.71E-01	1.05E-01	2.00E-01
68	singlet	-84.797277	6.81	54942	182.012	1.08E-03	-3.60E-02	3.38E-03	-7.19E-02	8.04E-02
69	singlet	-84.796880	6.82	55029	181.724	7.98E-02	-4.27E-01	-2.89E-01	4.59E-01	6.91E-01
70	singlet	-84.796616	6.83	55087	181.533	1.90E-02	-1.66E-01	-2.93E-01	1.83E-02	3.37E-01
71	singlet	-84.795563	6.86	55318	180.775	1.74E-03	3.54E-02	2.18E-02	9.28E-02	1.01E-01
72	singlet	-84.794333	6.89	55588	179.897	1.71E-01	3.41E-01	1.69E-01	9.32E-01	1.00
73	singlet	-84.793268	6.92	55822	179.143	1.17E-01	-5.73E-02	-5.69E-01	-6.01E-01	8.30E-01
74	singlet	-84.791626	6.97	56182	177.994	1.88E-03	-6.92E-02	-6.49E-03	-7.88E-02	1.05E-01
75	singlet	-84.791039	6.98	56311	177.587	2.04E-02	3.15E-01	-2.88E-02	1.38E-01	3.45E-01
76	singlet	-84.790910	6.99	56339	177.498	4.78E-03	-1.17E-01	2.03E-02	1.17E-01	1.67E-01
77	singlet	-84.790736	6.99	56378	177.377	1.77E-01	-7.84E-01	-2.13E-01	-6.13E-01	1.01
78	singlet	-84.790361	7.00	56460	177.119	1.94E-01	-9.54E-01	-6.67E-02	-4.65E-01	1.06
79	singlet	-84.789702	7.02	56604	176.666	1.13E-02	-2.39E-01	-5.76E-02	-7.24E-02	2.56E-01
80	singlet	-84.789540	7.02	56640	176.555	5.58E-03	-5.28E-02	-6.33E-02	1.60E-01	1.80E-01
81	singlet	-84.788660	7.05	56833	175.956	1.36E-01	4.07E-01	-2.33E-02	-7.90E-01	8.89E-01
82	singlet	-84.788111	7.06	56954	175.583	2.39E-02	-2.29E-01	9.88E-02	-2.76E-01	3.72E-01
83	singlet	-84.787729	7.07	57037	175.326	1.33E-02	-2.12E-01	-1.04E-01	1.45E-01	2.77E-01
84	singlet	-84.786453	7.11	57318	174.468	9.80E-03	-2.31E-01	-4.84E-02	-1.58E-02	2.37E-01
85	singlet	-84.785767	7.13	57468	174.011	2.61E-02	-3.61E-02	-2.15E-01	3.19E-01	3.86E-01
86	singlet	-84.785659	7.13	57492	173.940	1.21E-03	6.15E-02	2.60E-02	4.96E-02	8.32E-02
87	singlet	-84.785454	7.13	57537	173.804	1.26E-02	-2.14E-01	1.36E-01	8.69E-02	2.68E-01
88	singlet	-84.784770	7.15	57687	173.352	4.46E-02	-1.87E-01	-7.39E-02	4.62E-01	5.04E-01
89	singlet	-84.784170	7.17	57818	172.957	8.10E-03	1.89E-02	5.72E-02	-2.06E-01	2.14E-01
90	singlet	-84.784037	7.17	57848	172.869	7.78E-03	1.97E-01	4.66E-02	5.49E-02	2.10E-01
91	singlet	-84.783729	7.18	57915	172.668	1.39E-02	-2.01E-01	-3.40E-02	1.93E-01	2.81E-01
92	singlet	-84.782717	7.21	58137	172.008	1.17E-01	-7.41E-01	-3.35E-01	-4.18E-02	8.14E-01
93	singlet	-84.781622	7.24	58378	171.300	6.37E-03	1.62E-01	-4.59E-02	-8.57E-02	1.89E-01
94	singlet	-84.781209	7.25	58468	171.034	3.64E-02	-3.75E-01	-1.51E-02	2.52E-01	4.52E-01
95	singlet	-84.780986	7.26	58517	170.892	8.93E-03	-7.11E-03	7.18E-02	-2.12E-01	2.24E-01
96	singlet	-84.780289	7.27	58670	170.446	2.19E-02	-3.33E-01	1.03E-01	3.54E-02	3.50E-01
97	singlet	-84.779872	7.29	58762	170.180	3.30E-02	-3.27E-01	2.61E-01	-9.90E-02	4.30E-01
98	singlet	-84.779117	7.31	58928	169.701	1.04E-03	-3.42E-02	3.62E-02	5.80E-02	7.65E-02
99	singlet	-84.778532	7.32	59056	169.333	1.27E-02	-2.31E-01	1.11E-01	7.23E-02	2.66E-01
100	singlet	-84.778203	7.33	59128	169.126	3.26E-02	1.26E-01	-2.03E-01	3.52E-01	4.26E-01
101	singlet	-84.777926	7.34	59189	168.952	6.88E-03	3.55E-02	-1.71E-01	8.71E-02	1.95E-01
102	singlet	-84.776447	7.38	59514	168.030	2.62E-02	3.44E-01	-2.32E-02	1.62E-01	3.81E-01
103	singlet	-84.776180	7.39	59572	167.865	1.99E-02	-2.84E-01	-1.25E-01	-1.16E-01	3.32E-01
104	singlet	-84.775648	7.40	59689	167.537	4.25E-02	2.35E-01	-3.36E-01	-2.57E-01	4.84E-01
105	singlet	-84.774862	7.42	59861	167.054	3.50E-02	-1.94E-01	2.75E-01	2.81E-01	4.39E-01
106	singlet	-84.774474	7.43	59947	166.817	1.60E-03	5.89E-02	-6.60E-02	3.09E-02	9.38E-02
107	singlet	-84.774388	7.43	59965	166.764	1.16E-02	-9.05E-02	2.34E-01	-2.63E-02	2.53E-01
108	singlet	-84.774321	7.44	59980	166.724	2.45E-02	-3.48E-01	1.14E-01	4.08E-03	3.67E-01
109	singlet	-84.773617	7.46	60135	166.295	2.09E-02	2.71E-01	1.06E-01	-1.71E-01	3.38E-01
110	singlet	-84.773316	7.46	60201	166.113	2.22E-02	1.29E-03	-3.48E-01	-1.48E-02	3.48E-01
111	singlet	-84.772947	7.47	60282	165.890	1.11E-01	2.00E-01	7.05E-01	2.67E-01	7.80E-01
112	singlet	-84.772355	7.49	60412	165.533	1.85E-02	7.96E-02	2.84E-01	1.18E-01	3.18E-01
113	singlet	-84.771564	7.51	60585	165.059	4.36E-02	2.61E-02	1.09E-01	4.73E-01	4.86E-01
114	singlet	-84.770510	7.54	60817	164.430	4.83E-02	-1.55E-01	-4.77E-01	1.00E-01	5.11E-01
115	singlet	-84.770058	7.55	60916	164.163	1.06E-01	2.08E-01	7.24E-01	-7.28E-02	7.57E-01
116	singlet	-84.769521	7.57	61034	163.846	5.05E-03	3.44E-02	-1.32E-01	9.29E-02	1.65E-01
117	singlet	-84.768268	7.60	61309	163.111	1.22E-02	2.29E-01	6.34E-02	9.38E-02	2.56E-01
118	singlet	-84.768031	7.61	61361	162.973	3.29E-03	-1.74E-02	1.18E-01	5.87E-02	1.33E-01
119	singlet	-84.767959	7.61	61376	162.931	1.79E-02	7.01E-02	2.05E-01	2.21E-01	3.10E-01
120	singlet	-84.767527	7.62	61471	162.680	1.44E-02	1.31E-01	-1.22E-01	-2.12E-01	2.77E-01
121	singlet	-84.767168	7.63	61550	162.471	7.62E-02	-6.00E-01	6.84E-02	2.06E-01	6.38E-01
122	singlet	-84.766983	7.64	61591	162.364	1.04E-01	-1.23E-01	-7.36E-01	2.48E-02	7.47E-01
123	singlet	-84.766134	7.66	61777	161.874	2.63E-02	2.70E-01	-2.56E-01	-3.81E-02	3.74E-01
124	singlet	-84.765724	7.67	61867	161.639	2.46E-02	2.91E-01	-1.46E-01	-1.57E-01	3.62E-01
125	singlet	-84.764429	7.71	62151	160.899	1.21E-02	5.57E-03	9.83E-02	-2.34E-01	2.54E-01
126	singlet	-84.763976	7.72	62251	160.643	1.60E-02	1.41E-01	1.92E-01	-1.67E-01	2.91E-01
127	singlet	-84.762870	7.75	62493	160.018	4.24E-03	-4.62E-02	-1.41E-01	-1.55E-02	1.49E-01
128	singlet	-84.762554	7.76	62563	159.841	1.58E-02	2.42E-01	-1.68E-02	1.55E-01	2.88E-01
129	singlet	-84.762211	7.77	62638	159.649	2.13E-02	-1.20E-01	2.37E-01	-2.03E-01	3.35E-01
130	singlet	-84.761769	7.78	62735	159.402	1.75E-02	-1.20E-01	-1.12E-01	2.54E-01	3.03E-01
131	singlet	-84.761313	7.79	62835	159.148	2.90E-02	-1.79E-01	1.83E-01	-2.93E-01	3.89E-01
132	singlet	-84.761083	7.80	62885	159.021	1.70E-02	3.54E-03	2.06E-01	-2.15E-01	2.98E-01
133	singlet	-84.760775	7.81	62953	158.850	2.36E-02	-9.62E-02	-7.50E-02	3.29E-01	3.51E-01
134	singlet	-84.760415	7.81	63032	158.651	6.14E-03	-6.76E-02	-1.65E-01	1.30E-02	1.79E-01
135	singlet	-84.760322	7.82	63053	158.600	2.99E-02	-4.28E-02	-2.89E-01	-2.66E-01	3.95E-01
136	singlet	-84.759056	7.85	63330	157.904	1.78E-02	-2.81E-01	1.15E-01	1.33E-02	3.04E-01
137	singlet	-84.758918	7.86	63361	157.828	4.68E-03	1.36E-01	-9.71E-03	-7.49E-02	1.56E-01
138	singlet	-84.758191	7.88	63520	157.432	2.22E-03	6.41E-02	5.43E-02	6.69E-02	1.07E-01
139	singlet	-84.758117	7.88	63537	157.391	4.94E-03	7.06E-02	1.07E-01	-9.58E-02	1.60E-01
140	singlet	-84.758034	7.88	63555	157.347	4.04E-03	1.36E-01	4.63E-02	1.33E-02	1.44E-01
141	singlet	-84.757775	7.89	63612	157.206	2.22E-02	-3.25E-01	9.47E-02	-8.60E-03	3.39E-01
142	singlet	-84.757146	7.90	63750	156.865	4.32E-03	7.83E-02	-7.73E-02	-1.01E-01	1.49E-01
143	singlet	-84.756359	7.93	63922	156.442	4.33E-03	-8.37E-02	1.15E-01	-4.46E-02	1.49E-01
144	singlet	-84.756304	7.93	63934	156.412	2.18E-03	-5.06E-02	6.63E-02	6.55E-02	1.06E-01
145	singlet	-84.756130	7.93	63973	156.318	3.56E-03	6.59E-02	3.19E-02	1.13E-01	1.35E-01
146	singlet	-84.755621	7.95	64084	156.046	3.08E-03	-1.40E-02	-6.47E-03	-1.24E-01	1.25E-01
147	singlet	-84.754991	7.96	64223	155.710	1.38E-02	-1.74E-01	-1.47E-01	1.37E-01	2.66E-01
148	singlet	-84.754777	7.97	64269	155.597	2.33E-03	-4.00E-03	-3.32E-02	-1.04E-01	1.09E-01
149	singlet	-84.754551	7.97	64319	155.476	7.81E-03	-1.04E-01	-1.34E-02	-1.69E-01	2.00E-01
150	singlet	-84.753989	7.99	64443	155.179	1.79E-02	-4.96E-02	-2.12E-01	-2.09E-01	3.02E-01
151	singlet	-84.753345	8.01	64584	154.839	1.54E-02	-1.73E-01	1.58E-01	1.53E-01	2.80E-01
152	singlet	-84.752698	8.02	64726	154.499	3.89E-02	-3.25E-02	2.35E-01	-3.76E-01	4.45E-01
153	singlet	-84.752259	8.04	64822	154.270	8.92E-03	-1.23E-01	1.56E-01	7.38E-02	2.12E-01
154	singlet	-84.750986	8.07	65102	153.608	7.81E-03	-1.97E-01	-1.21E-02	2.05E-02	1.98E-01
155	singlet	-84.750794	8.08	65144	153.508	1.54E-02	1.07E-01	1.03E-01	2.36E-01	2.79E-01
156	singlet	-84.750592	8.08	65188	153.404	2.39E-02	1.12E-01	-3.28E-01	-1.00E-02	3.47E-01
157	singlet	-84.749892	8.10	65342	153.043	8.98E-02	-1.53E-01	-4.13E-01	5.07E-01	6.72E-01
158	singlet	-84.748360	8.14	65678	152.260	2.22E-02	-1.49E-01	-2.31E-01	-1.88E-01	3.34E-01
159	singlet	-84.747966	8.15	65764	152.060	2.92E-03	-4.68E-02	9.81E-02	-5.29E-02	1.20E-01
160	singlet	-84.747642	8.16	65835	151.895	3.76E-02	-1.73E-01	-1.38E-01	3.72E-01	4.33E-01
161	singlet	-84.747438	8.17	65880	151.792	2.26E-02	1.61E-01	3.74E-02	-2.92E-01	3.36E-01
162	singlet	-84.747186	8.17	65936	151.665	1.61E-03	5.07E-02	7.00E-03	-7.37E-02	8.97E-02
163	singlet	-84.746978	8.18	65981	151.560	1.48E-02	1.29E-01	-1.53E-01	1.84E-01	2.72E-01
164	singlet	-84.746310	8.20	66128	151.224	2.69E-02	-3.36E-01	-1.44E-01	2.52E-03	3.66E-01
165	singlet	-84.746193	8.20	66153	151.165	3.61E-03	9.59E-02	-3.15E-02	-8.83E-02	1.34E-01
166	singlet	-84.745702	8.22	66261	150.919	2.75E-02	-1.87E-01	-3.76E-03	3.19E-01	3.70E-01
167	singlet	-84.745370	8.22	66334	150.753	2.91E-02	2.18E-02	3.48E-01	1.51E-01	3.80E-01
168	singlet	-84.745287	8.23	66352	150.712	1.43E-02	1.52E-01	2.18E-01	1.81E-02	2.67E-01
169	singlet	-84.744560	8.25	66512	150.350	6.06E-03	7.95E-02	1.38E-01	-6.77E-02	1.73E-01
170	singlet	-84.743729	8.27	66694	149.940	1.40E-01	-3.94E-01	-9.96E-03	-7.33E-01	8.32E-01
171	singlet	-84.743628	8.27	66716	149.890	2.80E-02	-5.14E-02	2.50E-01	2.69E-01	3.71E-01
172	singlet	-84.743007	8.29	66853	149.584	4.74E-03	8.24E-02	-5.56E-02	1.16E-01	1.52E-01
173	singlet	-84.742944	8.29	66867	149.553	1.27E-02	-2.34E-01	1.36E-02	8.76E-02	2.50E-01
174	singlet	-84.742394	8.31	66987	149.283	8.37E-03	-1.16E-01	-4.05E-02	-1.61E-01	2.02E-01
175	singlet	-84.742255	8.31	67018	149.216	9.64E-03	2.46E-02	-7.47E-02	-2.02E-01	2.17E-01
176	singlet	-84.741021	8.34	67289	148.615	2.19E-02	1.28E-01	2.44E-01	1.76E-01	3.27E-01
177	singlet	-84.740888	8.35	67318	148.551	1.11E-03	-6.88E-02	2.26E-02	1.34E-02	7.37E-02
178	singlet	-84.740330	8.36	67440	148.281	5.05E-03	5.32E-02	7.93E-02	-1.24E-01	1.57E-01
179	singlet	-84.739745	8.38	67569	147.999	9.50E-03	4.56E-02	1.38E-01	1.58E-01	2.15E-01
180	singlet	-84.739638	8.38	67592	147.948	1.54E-02	1.52E-01	-1.78E-01	1.40E-01	2.74E-01
181	singlet	-84.739036	8.40	67724	147.659	1.53E-02	-2.15E-01	4.33E-02	-1.63E-01	2.73E-01
182	singlet	-84.738760	8.40	67785	147.527	1.33E-02	-9.95E-02	-1.85E-01	1.43E-01	2.54E-01
183	singlet	-84.738636	8.41	67812	147.468	1.04E-02	-1.95E-01	2.77E-02	-1.06E-01	2.24E-01
184	singlet	-84.738532	8.41	67835	147.418	1.52E-02	1.29E-01	-6.89E-02	-2.28E-01	2.71E-01
185	singlet	-84.737909	8.43	67972	147.122	1.27E-02	1.87E-01	1.28E-01	-1.02E-01	2.48E-01
186	singlet	-84.737659	8.43	68027	147.003	1.53E-02	2.01E-01	1.06E-01	1.49E-01	2.72E-01
187	singlet	-84.737308	8.44	68103	146.837	4.77E-03	5.34E-03	-6.40E-02	-1.37E-01	1.51E-01
188	singlet	-84.736754	8.46	68225	146.575	3.48E-03	-2.18E-02	9.14E-02	-8.92E-02	1.29E-01
189	singlet	-84.736549	8.46	68270	146.479	3.09E-03	1.18E-01	-2.49E-02	1.82E-02	1.22E-01
190	singlet	-84.736477	8.47	68286	146.445	1.53E-03	-3.03E-03	-8.02E-02	3.05E-02	8.59E-02
191	singlet	-84.736338	8.47	68316	146.379	7.36E-03	1.56E-01	5.35E-02	8.97E-02	1.88E-01
192	singlet	-84.736006	8.48	68389	146.223	7.97E-03	1.57E-01	8.60E-02	-7.80E-02	1.95E-01
193	singlet	-84.735490	8.49	68503	145.981	7.22E-03	-1.22E-03	-1.69E-01	7.78E-02	1.86E-01
194	singlet	-84.734355	8.52	68752	145.452	1.12E-02	-5.27E-02	2.20E-01	5.14E-02	2.32E-01
195	singlet	-84.734120	8.53	68803	145.344	3.30E-03	1.04E-01	6.76E-02	1.98E-02	1.25E-01
196	singlet	-84.733855	8.54	68861	145.221	6.36E-02	-4.87E-01	-2.36E-01	-1.03E-01	5.51E-01
197	singlet	-84.733750	8.54	68884	145.172	2.66E-03	-1.00E-01	4.62E-02	-2.33E-02	1.12E-01
198	singlet	-84.733419	8.55	68957	145.019	2.87E-03	8.01E-02	1.65E-02	8.38E-02	1.17E-01
199	singlet	-84.733044	8.56	69039	144.846	2.58E-02	1.97E-02	1.90E-01	-2.94E-01	3.51E-01
200	singlet	-84.732902	8.56	69071	144.781	2.06E-03	9.46E-02	2.35E-02	1.88E-02	9.92E-02

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.40Osc. strength : 1.30E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
103a	-12.9494	105a	-8.5481	89.34
103a	-12.9494	107a	-7.8874	8.31

2 singlet∆E (eV): 3.46Osc. strength : 2.17E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
103a	-12.9494	105a	-8.5481	7.79
103a	-12.9494	106a	-8.1971	5.83
103a	-12.9494	107a	-7.8874	76.77
103a	-12.9494	108a	-7.6537	6.68

3 singlet∆E (eV): 3.46Osc. strength : 1.89E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
104a	-12.7809	106a	-8.1971	3.88
104a	-12.7809	107a	-7.8874	18.13
104a	-12.7809	108a	-7.6537	74.44
104a	-12.7809	109a	-7.0499	1.55

4 singlet∆E (eV): 3.53Osc. strength : 1.05E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
104a	-12.7809	105a	-8.5481	35.74
104a	-12.7809	106a	-8.1971	59.54
104a	-12.7809	108a	-7.6537	4.51

5 singlet∆E (eV): 3.64Osc. strength : 1.66E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.2575	105a	-8.5481	50.05
101a	-13.2575	106a	-8.1971	2.39
102a	-13.0280	105a	-8.5481	44.4

6 singlet∆E (eV): 3.76Osc. strength : 1.07E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.2575	105a	-8.5481	24.24
101a	-13.2575	106a	-8.1971	2.81
102a	-13.0280	105a	-8.5481	20.48
102a	-13.0280	106a	-8.1971	49.46

7 singlet∆E (eV): 3.80Osc. strength : 1.62E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
104a	-12.7809	105a	-8.5481	63.71
104a	-12.7809	106a	-8.1971	35.54

8 singlet∆E (eV): 3.95Osc. strength : 4.47E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-13.4555	105a	-8.5481	1.39
101a	-13.2575	105a	-8.5481	19.75
101a	-13.2575	106a	-8.1971	4.42
102a	-13.0280	105a	-8.5481	33.11
102a	-13.0280	106a	-8.1971	39.29

9 singlet∆E (eV): 4.08Osc. strength : 3.26E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-13.4555	105a	-8.5481	96.44
101a	-13.2575	105a	-8.5481	2.16

10 singlet∆E (eV): 4.25Osc. strength : 2.03E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
103a	-12.9494	105a	-8.5481	2.56
103a	-12.9494	106a	-8.1971	92.74
103a	-12.9494	107a	-7.8874	4.14

11 singlet∆E (eV): 4.36Osc. strength : 5.02E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.2575	105a	-8.5481	1.62
101a	-13.2575	106a	-8.1971	87.34
102a	-13.0280	106a	-8.1971	7.64

12 singlet∆E (eV): 4.48Osc. strength : 3.58E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
104a	-12.7809	107a	-7.8874	81.37
104a	-12.7809	108a	-7.6537	17.49

13 singlet∆E (eV): 4.52Osc. strength : 3.47E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-13.4555	106a	-8.1971	98.16

14 singlet∆E (eV): 4.61Osc. strength : 6.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.9843	105a	-8.5481	37.91
101a	-13.2575	107a	-7.8874	2.21
102a	-13.0280	107a	-7.8874	54.85
102a	-13.0280	108a	-7.6537	2.11

15 singlet∆E (eV): 4.62Osc. strength : 3.40E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.9843	105a	-8.5481	59.64
101a	-13.2575	107a	-7.8874	1.83
102a	-13.0280	107a	-7.8874	33.83
102a	-13.0280	108a	-7.6537	1.53

16 singlet∆E (eV): 4.83Osc. strength : 3.55E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
103a	-12.9494	107a	-7.8874	7.92
103a	-12.9494	108a	-7.6537	91.28

17 singlet∆E (eV): 4.87Osc. strength : 3.66E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-13.4555	107a	-7.8874	78.35
100a	-13.4555	108a	-7.6537	1
101a	-13.2575	107a	-7.8874	13.03
102a	-13.0280	108a	-7.6537	2.51

18 singlet∆E (eV): 4.93Osc. strength : 2.72E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.9843	106a	-8.1971	1.77
100a	-13.4555	107a	-7.8874	9.44
101a	-13.2575	107a	-7.8874	16.9
101a	-13.2575	108a	-7.6537	25.5
102a	-13.0280	107a	-7.8874	3.33
102a	-13.0280	108a	-7.6537	38.93

19 singlet∆E (eV): 5.00Osc. strength : 1.98E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.9843	106a	-8.1971	93.14
100a	-13.4555	107a	-7.8874	2.08

20 singlet∆E (eV): 5.11Osc. strength : 1.37E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.9843	106a	-8.1971	2.27
99a	-13.9843	110a	-6.8943	4.6
100a	-13.4555	107a	-7.8874	6.09
100a	-13.4555	108a	-7.6537	52.46
100a	-13.4555	109a	-7.0499	5.39
100a	-13.4555	110a	-6.8943	1.21
101a	-13.2575	107a	-7.8874	9.43
101a	-13.2575	108a	-7.6537	9.52
102a	-13.0280	110a	-6.8943	2.48

21 singlet∆E (eV): 5.15Osc. strength : 4.75E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-13.4555	108a	-7.6537	13.33
100a	-13.4555	109a	-7.0499	1.13
101a	-13.2575	107a	-7.8874	2.95
101a	-13.2575	108a	-7.6537	53.82
101a	-13.2575	109a	-7.0499	1.73
102a	-13.0280	107a	-7.8874	2.25
102a	-13.0280	108a	-7.6537	8.37
102a	-13.0280	109a	-7.0499	2.87
104a	-12.7809	109a	-7.0499	4.31

22 singlet∆E (eV): 5.20Osc. strength : 7.63E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-13.4555	108a	-7.6537	3.91
101a	-13.2575	107a	-7.8874	7.8
101a	-13.2575	108a	-7.6537	1.23
102a	-13.0280	108a	-7.6537	1.49
102a	-13.0280	109a	-7.0499	2.41
103a	-12.9494	109a	-7.0499	1.21
104a	-12.7809	108a	-7.6537	1.11
104a	-12.7809	109a	-7.0499	75.71
104a	-12.7809	111a	-6.6084	1.11

23 singlet∆E (eV): 5.23Osc. strength : 1.98E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-13.4555	108a	-7.6537	2.71
101a	-13.2575	107a	-7.8874	19.52
102a	-13.0280	108a	-7.6537	14.51
102a	-13.0280	109a	-7.0499	33.08
103a	-12.9494	109a	-7.0499	4.52
104a	-12.7809	109a	-7.0499	16.12

24 singlet∆E (eV): 5.33Osc. strength : 4.13E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.9843	107a	-7.8874	1.27
99a	-13.9843	108a	-7.6537	1.05
99a	-13.9843	109a	-7.0499	2.51
99a	-13.9843	110a	-6.8943	8.73
100a	-13.4555	108a	-7.6537	19.67
100a	-13.4555	109a	-7.0499	31.27
100a	-13.4555	110a	-6.8943	3.09
101a	-13.2575	109a	-7.0499	1.39
101a	-13.2575	110a	-6.8943	1.25
102a	-13.0280	109a	-7.0499	1.81

25 singlet∆E (eV): 5.35Osc. strength : 1.30E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-13.4555	108a	-7.6537	3.17
100a	-13.4555	109a	-7.0499	3.3
101a	-13.2575	107a	-7.8874	2.51
101a	-13.2575	108a	-7.6537	2.14
102a	-13.0280	108a	-7.6537	8.74
102a	-13.0280	109a	-7.0499	42.4
102a	-13.0280	110a	-6.8943	1.47
102a	-13.0280	111a	-6.6084	2.97
103a	-12.9494	109a	-7.0499	22.66
104a	-12.7809	110a	-6.8943	1.82

26 singlet∆E (eV): 5.38Osc. strength : 7.99E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.9843	107a	-7.8874	3.02
99a	-13.9843	108a	-7.6537	1.85
99a	-13.9843	110a	-6.8943	1.43
100a	-13.4555	109a	-7.0499	2.49
101a	-13.2575	107a	-7.8874	6.37
102a	-13.0280	108a	-7.6537	5.28
102a	-13.0280	109a	-7.0499	7.37
102a	-13.0280	110a	-6.8943	1.58
102a	-13.0280	111a	-6.6084	1.66
103a	-12.9494	109a	-7.0499	54.52

27 singlet∆E (eV): 5.41Osc. strength : 1.57E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-14.7517	105a	-8.5481	89.14
99a	-13.9843	107a	-7.8874	1.02
104a	-12.7809	110a	-6.8943	6.39

28 singlet∆E (eV): 5.42Osc. strength : 3.74E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-14.7517	105a	-8.5481	5.05
101a	-13.2575	107a	-7.8874	1.29
102a	-13.0280	108a	-7.6537	2.24
102a	-13.0280	109a	-7.0499	2.17
103a	-12.9494	109a	-7.0499	1.23
104a	-12.7809	110a	-6.8943	84.31

29 singlet∆E (eV): 5.45Osc. strength : 4.10E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-14.7517	105a	-8.5481	1.12
99a	-13.9843	107a	-7.8874	85.9
101a	-13.2575	107a	-7.8874	2.01
101a	-13.2575	109a	-7.0499	1.46
102a	-13.0280	110a	-6.8943	3.56
103a	-12.9494	109a	-7.0499	1.04

30 singlet∆E (eV): 5.52Osc. strength : 2.37E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.2575	109a	-7.0499	68.67
101a	-13.2575	111a	-6.6084	1.41
102a	-13.0280	110a	-6.8943	4.37
103a	-12.9494	110a	-6.8943	2.49
104a	-12.7809	111a	-6.6084	13.95

31 singlet∆E (eV): 5.53Osc. strength : 4.52E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.2575	109a	-7.0499	11.96
102a	-13.0280	108a	-7.6537	1.1
103a	-12.9494	110a	-6.8943	3.83
104a	-12.7809	111a	-6.6084	73.85
104a	-12.7809	113a	-5.7804	2.01

32 singlet∆E (eV): 5.54Osc. strength : 9.00E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.2575	109a	-7.0499	3.72
103a	-12.9494	110a	-6.8943	86.47
103a	-12.9494	111a	-6.6084	4.02
104a	-12.7809	111a	-6.6084	1.44

33 singlet∆E (eV): 5.56Osc. strength : 1.37E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.9843	107a	-7.8874	2.51
99a	-13.9843	110a	-6.8943	3.59
100a	-13.4555	109a	-7.0499	10.3
100a	-13.4555	110a	-6.8943	2.27
101a	-13.2575	109a	-7.0499	2.25
101a	-13.2575	110a	-6.8943	5.06
102a	-13.0280	110a	-6.8943	63.65
102a	-13.0280	111a	-6.6084	4.96

34 singlet∆E (eV): 5.64Osc. strength : 1.78E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.9843	108a	-7.6537	6.92
101a	-13.2575	110a	-6.8943	1.82
102a	-13.0280	109a	-7.0499	3.04
102a	-13.0280	110a	-6.8943	4.06
102a	-13.0280	111a	-6.6084	77.26
103a	-12.9494	111a	-6.6084	1.1

35 singlet∆E (eV): 5.71Osc. strength : 2.21E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-15.4118	105a	-8.5481	4.37
97a	-14.9978	105a	-8.5481	52.77
98a	-14.7517	106a	-8.1971	4.42
99a	-13.9843	108a	-7.6537	28.73
99a	-13.9843	110a	-6.8943	1.22

36 singlet∆E (eV): 5.72Osc. strength : 1.31E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-15.4118	105a	-8.5481	3.21
97a	-14.9978	105a	-8.5481	19.14
99a	-13.9843	108a	-7.6537	40.17
100a	-13.4555	109a	-7.0499	3.06
101a	-13.2575	110a	-6.8943	10.67
102a	-13.0280	108a	-7.6537	1.2
102a	-13.0280	111a	-6.6084	3.1
103a	-12.9494	110a	-6.8943	1.04
103a	-12.9494	111a	-6.6084	10.54

37 singlet∆E (eV): 5.73Osc. strength : 7.74E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.9843	108a	-7.6537	2.27
100a	-13.4555	110a	-6.8943	4.61
101a	-13.2575	109a	-7.0499	1.59
101a	-13.2575	110a	-6.8943	59.63
103a	-12.9494	111a	-6.6084	23.29

38 singlet∆E (eV): 5.75Osc. strength : 2.80E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-15.4118	105a	-8.5481	3.5
97a	-14.9978	105a	-8.5481	6.54
99a	-13.9843	108a	-7.6537	7.69
100a	-13.4555	110a	-6.8943	2.58
101a	-13.2575	110a	-6.8943	11.86
102a	-13.0280	111a	-6.6084	1.71
103a	-12.9494	110a	-6.8943	3.23
103a	-12.9494	111a	-6.6084	51.87
103a	-12.9494	112a	-6.0813	4.62

39 singlet∆E (eV): 5.88Osc. strength : 5.42E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.9843	109a	-7.0499	3.33
100a	-13.4555	109a	-7.0499	4.4
100a	-13.4555	110a	-6.8943	10.6
100a	-13.4555	111a	-6.6084	20.54
101a	-13.2575	111a	-6.6084	53.68

40 singlet∆E (eV): 5.90Osc. strength : 4.01E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-15.4118	105a	-8.5481	7.26
97a	-14.9978	106a	-8.1971	4.14
98a	-14.7517	106a	-8.1971	6.6
99a	-13.9843	108a	-7.6537	1.82
99a	-13.9843	109a	-7.0499	4.04
100a	-13.4555	109a	-7.0499	4.95
100a	-13.4555	110a	-6.8943	11.23
100a	-13.4555	111a	-6.6084	21.17
101a	-13.2575	110a	-6.8943	2.19
101a	-13.2575	111a	-6.6084	28.45

41 singlet∆E (eV): 5.91Osc. strength : 5.99E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-16.0192	108a	-7.6537	1.28
95a	-15.9546	108a	-7.6537	1.1
96a	-15.4118	105a	-8.5481	13.36
97a	-14.9978	106a	-8.1971	12.29
98a	-14.7517	106a	-8.1971	46.28
98a	-14.7517	108a	-7.6537	1.67
99a	-13.9843	109a	-7.0499	1.14
100a	-13.4555	109a	-7.0499	1.37
100a	-13.4555	110a	-6.8943	4.08
100a	-13.4555	111a	-6.6084	5.63

42 singlet∆E (eV): 6.03Osc. strength : 6.94E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-15.4118	105a	-8.5481	5.98
97a	-14.9978	106a	-8.1971	3.86
97a	-14.9978	107a	-7.8874	1.03
98a	-14.7517	106a	-8.1971	6.41
98a	-14.7517	107a	-7.8874	1.06
101a	-13.2575	107a	-7.8874	1.06
101a	-13.2575	111a	-6.6084	1.86
103a	-12.9494	111a	-6.6084	4.62
103a	-12.9494	112a	-6.0813	58.69
103a	-12.9494	115a	-5.4126	3.41

43 singlet∆E (eV): 6.04Osc. strength : 4.94E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-16.0192	108a	-7.6537	1.42
95a	-15.9546	108a	-7.6537	1.22
96a	-15.4118	105a	-8.5481	1.88
97a	-14.9978	105a	-8.5481	1.48
97a	-14.9978	106a	-8.1971	50.8
97a	-14.9978	107a	-7.8874	1.51
98a	-14.7517	106a	-8.1971	10.28
98a	-14.7517	108a	-7.6537	2.26
99a	-13.9843	109a	-7.0499	1.39
100a	-13.4555	110a	-6.8943	1.24

44 singlet∆E (eV): 6.07Osc. strength : 5.84E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-15.4118	105a	-8.5481	8.98
98a	-14.7517	106a	-8.1971	3.03
98a	-14.7517	107a	-7.8874	1.89
99a	-13.9843	109a	-7.0499	17.49
99a	-13.9843	110a	-6.8943	1.89
100a	-13.4555	109a	-7.0499	3.16
100a	-13.4555	110a	-6.8943	20
100a	-13.4555	111a	-6.6084	33.88
103a	-12.9494	112a	-6.0813	1.29

45 singlet∆E (eV): 6.10Osc. strength : 1.17E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-16.2625	107a	-7.8874	3.65
96a	-15.4118	105a	-8.5481	44.05
97a	-14.9978	105a	-8.5481	6.66
97a	-14.9978	106a	-8.1971	20.96
98a	-14.7517	106a	-8.1971	1.85
99a	-13.9843	109a	-7.0499	3.43
99a	-13.9843	110a	-6.8943	1.07
100a	-13.4555	111a	-6.6084	4.93
103a	-12.9494	112a	-6.0813	4.54

46 singlet∆E (eV): 6.15Osc. strength : 2.70E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-14.7517	107a	-7.8874	14.88
98a	-14.7517	108a	-7.6537	3.27
104a	-12.7809	111a	-6.6084	3.12
104a	-12.7809	112a	-6.0813	1.48
104a	-12.7809	113a	-5.7804	55.06
104a	-12.7809	114a	-5.5303	2.84
104a	-12.7809	115a	-5.4126	10.1
104a	-12.7809	120a	-4.7325	1.54

47 singlet∆E (eV): 6.17Osc. strength : 2.71E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-14.7517	106a	-8.1971	1.22
98a	-14.7517	107a	-7.8874	64.83
101a	-13.2575	112a	-6.0813	1.79
102a	-13.0280	112a	-6.0813	2.15
104a	-12.7809	112a	-6.0813	3.47
104a	-12.7809	113a	-5.7804	14.3
104a	-12.7809	114a	-5.5303	2.84
104a	-12.7809	115a	-5.4126	1.46

48 singlet∆E (eV): 6.17Osc. strength : 4.55E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-14.7517	107a	-7.8874	3.83
101a	-13.2575	111a	-6.6084	1.42
101a	-13.2575	112a	-6.0813	43.84
101a	-13.2575	115a	-5.4126	2.36
102a	-13.0280	112a	-6.0813	40.56
104a	-12.7809	112a	-6.0813	1.01

49 singlet∆E (eV): 6.22Osc. strength : 1.42E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-14.7517	107a	-7.8874	5.73
98a	-14.7517	108a	-7.6537	1.04
104a	-12.7809	112a	-6.0813	87.25
104a	-12.7809	114a	-5.5303	1.02
104a	-12.7809	115a	-5.4126	1.02

50 singlet∆E (eV): 6.34Osc. strength : 2.58E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.9978	107a	-7.8874	12.23
98a	-14.7517	106a	-8.1971	1.06
98a	-14.7517	107a	-7.8874	1.37
98a	-14.7517	108a	-7.6537	15.18
99a	-13.9843	110a	-6.8943	1.15
99a	-13.9843	111a	-6.6084	1.78
101a	-13.2575	112a	-6.0813	1.01
101a	-13.2575	113a	-5.7804	3.22
102a	-13.0280	112a	-6.0813	1.06
102a	-13.0280	113a	-5.7804	42.89

51 singlet∆E (eV): 6.36Osc. strength : 5.13E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.9978	107a	-7.8874	21.46
98a	-14.7517	106a	-8.1971	2.22
98a	-14.7517	108a	-7.6537	26.26
101a	-13.2575	112a	-6.0813	2.71
101a	-13.2575	113a	-5.7804	1.19
102a	-13.0280	112a	-6.0813	1.54
102a	-13.0280	113a	-5.7804	26.44
102a	-13.0280	114a	-5.5303	1.7
104a	-12.7809	112a	-6.0813	1.75
104a	-12.7809	114a	-5.5303	1.68

52 singlet∆E (eV): 6.40Osc. strength : 1.11E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-15.4118	106a	-8.1971	1.28
97a	-14.9978	107a	-7.8874	3.8
98a	-14.7517	108a	-7.6537	7.31
101a	-13.2575	112a	-6.0813	31.06
102a	-13.0280	112a	-6.0813	38.26
102a	-13.0280	113a	-5.7804	2.69
102a	-13.0280	114a	-5.5303	1.33
102a	-13.0280	115a	-5.4126	6.28

53 singlet∆E (eV): 6.41Osc. strength : 3.46E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-15.4118	106a	-8.1971	8.66
97a	-14.9978	107a	-7.8874	41.43
98a	-14.7517	108a	-7.6537	26.39
101a	-13.2575	112a	-6.0813	4.53
102a	-13.0280	112a	-6.0813	6.49
102a	-13.0280	115a	-5.4126	1.34

54 singlet∆E (eV): 6.45Osc. strength : 1.61E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-15.4118	106a	-8.1971	84.43
97a	-14.9978	106a	-8.1971	1.26
97a	-14.9978	107a	-7.8874	4.86
98a	-14.7517	108a	-7.6537	3.58

55 singlet∆E (eV): 6.50Osc. strength : 2.51E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-14.7517	108a	-7.6537	2.58
99a	-13.9843	111a	-6.6084	2.43
104a	-12.7809	113a	-5.7804	12.94
104a	-12.7809	114a	-5.5303	66.68
104a	-12.7809	115a	-5.4126	2.86
104a	-12.7809	118a	-4.8148	1.49
104a	-12.7809	120a	-4.7325	1.51
104a	-12.7809	121a	-4.6901	1.29

56 singlet∆E (eV): 6.50Osc. strength : 4.62E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-15.9546	105a	-8.5481	1.74
97a	-14.9978	107a	-7.8874	2.02
99a	-13.9843	109a	-7.0499	6.34
99a	-13.9843	110a	-6.8943	7.19
99a	-13.9843	111a	-6.6084	61.84
100a	-13.4555	110a	-6.8943	2.78
100a	-13.4555	112a	-6.0813	3.18
102a	-13.0280	113a	-5.7804	1.67
102a	-13.0280	114a	-5.5303	1.22
104a	-12.7809	114a	-5.5303	3.27

57 singlet∆E (eV): 6.56Osc. strength : 1.61E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.9978	108a	-7.6537	1.31
99a	-13.9843	111a	-6.6084	6.92
100a	-13.4555	109a	-7.0499	1.12
100a	-13.4555	112a	-6.0813	62.04
100a	-13.4555	113a	-5.7804	8.7
100a	-13.4555	115a	-5.4126	3.61
101a	-13.2575	112a	-6.0813	1.42
101a	-13.2575	113a	-5.7804	1.75
102a	-13.0280	114a	-5.5303	3.23

58 singlet∆E (eV): 6.59Osc. strength : 1.34E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-16.0192	105a	-8.5481	27.01
95a	-15.9546	105a	-8.5481	62.92
97a	-14.9978	108a	-7.6537	1.68
99a	-13.9843	111a	-6.6084	1.39
100a	-13.4555	112a	-6.0813	1.01

59 singlet∆E (eV): 6.64Osc. strength : 9.10E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.9978	107a	-7.8874	1.67
97a	-14.9978	108a	-7.6537	29.78
97a	-14.9978	109a	-7.0499	2.23
98a	-14.7517	109a	-7.0499	1.65
102a	-13.0280	114a	-5.5303	5.62
103a	-12.9494	112a	-6.0813	2.99
103a	-12.9494	113a	-5.7804	32.57
103a	-12.9494	115a	-5.4126	9.75
103a	-12.9494	117a	-5.0926	2.63

60 singlet∆E (eV): 6.64Osc. strength : 2.52E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-16.0192	105a	-8.5481	6.05
96a	-15.4118	107a	-7.8874	1.03
97a	-14.9978	108a	-7.6537	31.85
97a	-14.9978	109a	-7.0499	2.9
99a	-13.9843	111a	-6.6084	1.02
102a	-13.0280	113a	-5.7804	2.51
102a	-13.0280	114a	-5.5303	24.5
103a	-12.9494	113a	-5.7804	6.98
103a	-12.9494	115a	-5.4126	2.13
104a	-12.7809	113a	-5.7804	1.35

61 singlet∆E (eV): 6.65Osc. strength : 2.60E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-15.9546	105a	-8.5481	4.42
97a	-14.9978	108a	-7.6537	7.94
98a	-14.7517	109a	-7.0499	1.12
100a	-13.4555	112a	-6.0813	5.83
101a	-13.2575	114a	-5.5303	1.1
102a	-13.0280	113a	-5.7804	4.12
102a	-13.0280	114a	-5.5303	30.92
103a	-12.9494	112a	-6.0813	1.85
103a	-12.9494	113a	-5.7804	22.75
103a	-12.9494	115a	-5.4126	6.33

62 singlet∆E (eV): 6.67Osc. strength : 2.94E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-16.0192	105a	-8.5481	1.08
97a	-14.9978	108a	-7.6537	3.48
104a	-12.7809	112a	-6.0813	2.18
104a	-12.7809	113a	-5.7804	6.28
104a	-12.7809	114a	-5.5303	9.18
104a	-12.7809	115a	-5.4126	63.37
104a	-12.7809	117a	-5.0926	2.9
104a	-12.7809	120a	-4.7325	2.45
104a	-12.7809	121a	-4.6901	1.33

63 singlet∆E (eV): 6.69Osc. strength : 1.80E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-16.0192	105a	-8.5481	60.25
95a	-15.9546	105a	-8.5481	22.69
96a	-15.4118	107a	-7.8874	1.1
97a	-14.9978	108a	-7.6537	1
102a	-13.0280	114a	-5.5303	8.97

64 singlet∆E (eV): 6.71Osc. strength : 1.32E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-15.4118	107a	-7.8874	5.79
99a	-13.9843	109a	-7.0499	1.16
99a	-13.9843	110a	-6.8943	1.13
100a	-13.4555	112a	-6.0813	9.26
100a	-13.4555	113a	-5.7804	24.96
100a	-13.4555	114a	-5.5303	1.63
100a	-13.4555	115a	-5.4126	7.16
100a	-13.4555	116a	-5.1865	18.56
100a	-13.4555	117a	-5.0926	4.66
100a	-13.4555	121a	-4.6901	1.5

65 singlet∆E (eV): 6.74Osc. strength : 5.22E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-15.4118	107a	-7.8874	70.47
96a	-15.4118	108a	-7.6537	4.07
97a	-14.9978	108a	-7.6537	3.69
98a	-14.7517	109a	-7.0499	2.33
100a	-13.4555	113a	-5.7804	4.7
100a	-13.4555	115a	-5.4126	1.43
100a	-13.4555	116a	-5.1865	1.81

66 singlet∆E (eV): 6.76Osc. strength : 2.22E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-15.4118	107a	-7.8874	6.11
96a	-15.4118	109a	-7.0499	1.24
96a	-15.4118	110a	-6.8943	1.63
97a	-14.9978	108a	-7.6537	7.54
97a	-14.9978	109a	-7.0499	4.65
97a	-14.9978	110a	-6.8943	1.91
98a	-14.7517	109a	-7.0499	26.03
98a	-14.7517	110a	-6.8943	2.44
99a	-13.9843	110a	-6.8943	5.96
99a	-13.9843	111a	-6.6084	1.16

67 singlet∆E (eV): 6.78Osc. strength : 6.70E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-16.2625	105a	-8.5481	1.72
96a	-15.4118	108a	-7.6537	1.39
96a	-15.4118	109a	-7.0499	1.41
97a	-14.9978	108a	-7.6537	1.82
97a	-14.9978	109a	-7.0499	1.24
98a	-14.7517	108a	-7.6537	1.02
98a	-14.7517	109a	-7.0499	33.22
99a	-13.9843	110a	-6.8943	1.21
100a	-13.4555	113a	-5.7804	2.17
100a	-13.4555	116a	-5.1865	1.98

Warning: Σc²_i < 50 %

68 singlet∆E (eV): 6.81Osc. strength : 1.08E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
103a	-12.9494	113a	-5.7804	3.02
103a	-12.9494	114a	-5.5303	71.48
103a	-12.9494	116a	-5.1865	9.1
103a	-12.9494	117a	-5.0926	10.53
103a	-12.9494	119a	-4.7449	1.59
103a	-12.9494	122a	-4.5951	1.38

69 singlet∆E (eV): 6.82Osc. strength : 7.98E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-16.2625	105a	-8.5481	1.21
94a	-16.0192	109a	-7.0499	1.03
96a	-15.4118	107a	-7.8874	2.73
97a	-14.9978	108a	-7.6537	1.08
97a	-14.9978	109a	-7.0499	1.54
97a	-14.9978	110a	-6.8943	1.28
98a	-14.7517	109a	-7.0499	8.29
98a	-14.7517	110a	-6.8943	3.8
99a	-13.9843	109a	-7.0499	3.13
99a	-13.9843	110a	-6.8943	18.19

Warning: Σc²_i < 50 %

70 singlet∆E (eV): 6.83Osc. strength : 1.90E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
103a	-12.9494	112a	-6.0813	2.88
103a	-12.9494	113a	-5.7804	27.75
103a	-12.9494	114a	-5.5303	1.21
103a	-12.9494	115a	-5.4126	39.3
103a	-12.9494	116a	-5.1865	8.37
103a	-12.9494	117a	-5.0926	9.47
103a	-12.9494	118a	-4.8148	4.57

71 singlet∆E (eV): 6.86Osc. strength : 1.74E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-16.0192	106a	-8.1971	1.18
95a	-15.9546	106a	-8.1971	1.71
101a	-13.2575	113a	-5.7804	40.11
101a	-13.2575	114a	-5.5303	1.26
101a	-13.2575	115a	-5.4126	15.05
101a	-13.2575	117a	-5.0926	1.09
102a	-13.0280	112a	-6.0813	1.81
102a	-13.0280	115a	-5.4126	19.02
102a	-13.0280	117a	-5.0926	6
102a	-13.0280	120a	-4.7325	2.61

72 singlet∆E (eV): 6.89Osc. strength : 1.71E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-15.4118	108a	-7.6537	2.9
96a	-15.4118	109a	-7.0499	2.53
96a	-15.4118	110a	-6.8943	4.27
97a	-14.9978	109a	-7.0499	4.57
97a	-14.9978	110a	-6.8943	14.06
98a	-14.7517	109a	-7.0499	4.07
98a	-14.7517	110a	-6.8943	23.07
99a	-13.9843	109a	-7.0499	6.29
99a	-13.9843	110a	-6.8943	2.96
99a	-13.9843	111a	-6.6084	3.9

73 singlet∆E (eV): 6.92Osc. strength : 1.17E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-16.2625	105a	-8.5481	17.06
93a	-16.2625	107a	-7.8874	1.78
96a	-15.4118	107a	-7.8874	2.73
96a	-15.4118	108a	-7.6537	5.73
96a	-15.4118	109a	-7.0499	4.77
96a	-15.4118	110a	-6.8943	1.28
97a	-14.9978	109a	-7.0499	9.71
98a	-14.7517	109a	-7.0499	9.75
98a	-14.7517	111a	-6.6084	3.82
99a	-13.9843	109a	-7.0499	10.1

74 singlet∆E (eV): 6.97Osc. strength : 1.88E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-14.7517	110a	-6.8943	1.05
101a	-13.2575	113a	-5.7804	2.98
101a	-13.2575	114a	-5.5303	41.83
101a	-13.2575	115a	-5.4126	12.53
101a	-13.2575	116a	-5.1865	15.26
101a	-13.2575	118a	-4.8148	2.34
102a	-13.0280	116a	-5.1865	7.82
102a	-13.0280	118a	-4.8148	2.44

75 singlet∆E (eV): 6.98Osc. strength : 2.04E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-16.2625	105a	-8.5481	14.49
96a	-15.4118	108a	-7.6537	3.99
96a	-15.4118	109a	-7.0499	1.85
97a	-14.9978	109a	-7.0499	6.48
98a	-14.7517	109a	-7.0499	1.4
98a	-14.7517	110a	-6.8943	3.42
101a	-13.2575	113a	-5.7804	10.4
101a	-13.2575	114a	-5.5303	12.17
101a	-13.2575	115a	-5.4126	7.83
101a	-13.2575	117a	-5.0926	2.49

76 singlet∆E (eV): 6.99Osc. strength : 4.78E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-16.2625	105a	-8.5481	2.19
96a	-15.4118	108a	-7.6537	2.33
96a	-15.4118	109a	-7.0499	1.04
97a	-14.9978	109a	-7.0499	5.77
98a	-14.7517	110a	-6.8943	5.54
101a	-13.2575	114a	-5.5303	1.51
103a	-12.9494	114a	-5.5303	12.06
103a	-12.9494	115a	-5.4126	2.37
103a	-12.9494	116a	-5.1865	16.03
103a	-12.9494	117a	-5.0926	31.89

77 singlet∆E (eV): 6.99Osc. strength : 1.77E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-16.2625	105a	-8.5481	4.57
95a	-15.9546	106a	-8.1971	1.57
96a	-15.4118	110a	-6.8943	2.67
97a	-14.9978	109a	-7.0499	16.12
97a	-14.9978	110a	-6.8943	1.98
98a	-14.7517	110a	-6.8943	21.98
99a	-13.9843	109a	-7.0499	7.48
99a	-13.9843	111a	-6.6084	1.23
99a	-13.9843	112a	-6.0813	1.87
100a	-13.4555	110a	-6.8943	3.38

78 singlet∆E (eV): 7.00Osc. strength : 1.94E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-16.2625	105a	-8.5481	26.14
96a	-15.4118	108a	-7.6537	4.57
96a	-15.4118	109a	-7.0499	1.89
98a	-14.7517	111a	-6.6084	1.42
99a	-13.9843	109a	-7.0499	5.5
99a	-13.9843	111a	-6.6084	1.74
100a	-13.4555	110a	-6.8943	2.41
100a	-13.4555	113a	-5.7804	2.56
101a	-13.2575	112a	-6.0813	1.15
101a	-13.2575	113a	-5.7804	4.44

79 singlet∆E (eV): 7.02Osc. strength : 1.13E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-16.2625	105a	-8.5481	1.41
94a	-16.0192	106a	-8.1971	1.99
95a	-15.9546	106a	-8.1971	58.6
98a	-14.7517	110a	-6.8943	1.13
98a	-14.7517	111a	-6.6084	3.41
99a	-13.9843	109a	-7.0499	1.48
100a	-13.4555	113a	-5.7804	2.54
100a	-13.4555	114a	-5.5303	2.74
100a	-13.4555	116a	-5.1865	1.36
102a	-13.0280	116a	-5.1865	5.24

80 singlet∆E (eV): 7.02Osc. strength : 5.58E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
104a	-12.7809	116a	-5.1865	61.48
104a	-12.7809	117a	-5.0926	2.93
104a	-12.7809	118a	-4.8148	4.38
104a	-12.7809	119a	-4.7449	8.92
104a	-12.7809	120a	-4.7325	2.66
104a	-12.7809	121a	-4.6901	9.94
104a	-12.7809	122a	-4.5951	1.23

81 singlet∆E (eV): 7.05Osc. strength : 1.36E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-16.3690	105a	-8.5481	5.35
94a	-16.0192	106a	-8.1971	1.78
95a	-15.9546	106a	-8.1971	10.51
96a	-15.4118	108a	-7.6537	9.16
97a	-14.9978	109a	-7.0499	2.28
99a	-13.9843	110a	-6.8943	2.96
99a	-13.9843	112a	-6.0813	3.07
100a	-13.4555	113a	-5.7804	11.18
100a	-13.4555	114a	-5.5303	23.07
100a	-13.4555	116a	-5.1865	7.75

82 singlet∆E (eV): 7.06Osc. strength : 2.39E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-16.3690	105a	-8.5481	84.79
93a	-16.2625	107a	-7.8874	1.06
95a	-15.9546	106a	-8.1971	1.82
99a	-13.9843	112a	-6.0813	1.67
100a	-13.4555	114a	-5.5303	2.26

83 singlet∆E (eV): 7.07Osc. strength : 1.33E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-16.0192	106a	-8.1971	56.05
95a	-15.9546	106a	-8.1971	3.99
97a	-14.9978	109a	-7.0499	1.36
97a	-14.9978	110a	-6.8943	1.38
98a	-14.7517	111a	-6.6084	6
101a	-13.2575	114a	-5.5303	1.33
102a	-13.0280	116a	-5.1865	9.65
102a	-13.0280	118a	-4.8148	1.39
102a	-13.0280	119a	-4.7449	1.73
102a	-13.0280	121a	-4.6901	1.06

84 singlet∆E (eV): 7.11Osc. strength : 9.80E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-16.3690	105a	-8.5481	1.49
93a	-16.2625	105a	-8.5481	2.55
96a	-15.4118	108a	-7.6537	27.02
96a	-15.4118	109a	-7.0499	1.31
97a	-14.9978	109a	-7.0499	7.99
97a	-14.9978	110a	-6.8943	1.9
98a	-14.7517	111a	-6.6084	3.04
99a	-13.9843	112a	-6.0813	28.01
99a	-13.9843	113a	-5.7804	2.28
99a	-13.9843	115a	-5.4126	1.48

85 singlet∆E (eV): 7.13Osc. strength : 2.61E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-15.4118	108a	-7.6537	1.15
97a	-14.9978	109a	-7.0499	6.18
97a	-14.9978	110a	-6.8943	1.4
98a	-14.7517	111a	-6.6084	12.71
99a	-13.9843	112a	-6.0813	6.37
101a	-13.2575	114a	-5.5303	1.7
102a	-13.0280	116a	-5.1865	7.33
102a	-13.0280	117a	-5.0926	2.41
103a	-12.9494	115a	-5.4126	2.81
103a	-12.9494	116a	-5.1865	7.96

86 singlet∆E (eV): 7.13Osc. strength : 1.21E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.9978	109a	-7.0499	1.56
97a	-14.9978	110a	-6.8943	1.25
98a	-14.7517	111a	-6.6084	8.73
103a	-12.9494	115a	-5.4126	4.42
103a	-12.9494	116a	-5.1865	12.58
103a	-12.9494	117a	-5.0926	3.64
103a	-12.9494	119a	-4.7449	1.28
104a	-12.7809	114a	-5.5303	1.73
104a	-12.7809	115a	-5.4126	3.42
104a	-12.7809	116a	-5.1865	2.28

Warning: Σc²_i < 50 %

87 singlet∆E (eV): 7.13Osc. strength : 1.26E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.9978	109a	-7.0499	2.14
97a	-14.9978	110a	-6.8943	2.06
98a	-14.7517	110a	-6.8943	1.23
98a	-14.7517	111a	-6.6084	11.94
99a	-13.9843	112a	-6.0813	5.22
100a	-13.4555	114a	-5.5303	2.53
102a	-13.0280	116a	-5.1865	6.29
102a	-13.0280	117a	-5.0926	1.04
103a	-12.9494	114a	-5.5303	2.03
103a	-12.9494	115a	-5.4126	10.15

Warning: Σc²_i < 50 %

88 singlet∆E (eV): 7.15Osc. strength : 4.46E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-16.3690	105a	-8.5481	1.08
93a	-16.2625	105a	-8.5481	1.37
94a	-16.0192	106a	-8.1971	9.76
95a	-15.9546	106a	-8.1971	3.7
96a	-15.4118	108a	-7.6537	10.85
97a	-14.9978	110a	-6.8943	2.46
98a	-14.7517	111a	-6.6084	10.34
99a	-13.9843	112a	-6.0813	1.31
100a	-13.4555	116a	-5.1865	1.49
101a	-13.2575	114a	-5.5303	9.08

89 singlet∆E (eV): 7.17Osc. strength : 8.10E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-16.0192	106a	-8.1971	1.81
96a	-15.4118	108a	-7.6537	1.88
96a	-15.4118	110a	-6.8943	3.35
97a	-14.9978	109a	-7.0499	3.15
97a	-14.9978	110a	-6.8943	7.75
98a	-14.7517	110a	-6.8943	8.16
99a	-13.9843	112a	-6.0813	5.89
100a	-13.4555	113a	-5.7804	9.37
100a	-13.4555	114a	-5.5303	28.7
100a	-13.4555	115a	-5.4126	3.49

90 singlet∆E (eV): 7.17Osc. strength : 7.78E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-15.4118	110a	-6.8943	5.8
97a	-14.9978	110a	-6.8943	25.53
98a	-14.7517	110a	-6.8943	16.61
98a	-14.7517	111a	-6.6084	16.53
99a	-13.9843	112a	-6.0813	1.44
100a	-13.4555	113a	-5.7804	2.23
100a	-13.4555	114a	-5.5303	4.26
100a	-13.4555	116a	-5.1865	1.66
104a	-12.7809	116a	-5.1865	2.77
104a	-12.7809	117a	-5.0926	2.3

91 singlet∆E (eV): 7.18Osc. strength : 1.39E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.9978	110a	-6.8943	2.66
98a	-14.7517	110a	-6.8943	2.08
98a	-14.7517	111a	-6.6084	4.35
100a	-13.4555	113a	-5.7804	1.81
100a	-13.4555	114a	-5.5303	2.84
104a	-12.7809	116a	-5.1865	12.59
104a	-12.7809	117a	-5.0926	10.18
104a	-12.7809	118a	-4.8148	11.78
104a	-12.7809	119a	-4.7449	16.4
104a	-12.7809	120a	-4.7325	2.14

92 singlet∆E (eV): 7.21Osc. strength : 1.17E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-16.2625	105a	-8.5481	2.39
94a	-16.0192	106a	-8.1971	2.75
96a	-15.4118	108a	-7.6537	5.83
97a	-14.9978	109a	-7.0499	5.62
98a	-14.7517	111a	-6.6084	4.45
99a	-13.9843	109a	-7.0499	1.84
99a	-13.9843	110a	-6.8943	5.04
99a	-13.9843	112a	-6.0813	24.26
99a	-13.9843	113a	-5.7804	1.21
100a	-13.4555	109a	-7.0499	2.35

93 singlet∆E (eV): 7.24Osc. strength : 6.37E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.5649	105a	-8.5481	70.49
93a	-16.2625	105a	-8.5481	1.31
93a	-16.2625	106a	-8.1971	1.92
93a	-16.2625	107a	-7.8874	1.5
97a	-14.9978	110a	-6.8943	1.13
100a	-13.4555	114a	-5.5303	1.26
101a	-13.2575	115a	-5.4126	1.34
101a	-13.2575	116a	-5.1865	1.19
101a	-13.2575	117a	-5.0926	4.6
102a	-13.0280	116a	-5.1865	2.51

94 singlet∆E (eV): 7.25Osc. strength : 3.64E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.5649	105a	-8.5481	18.31
93a	-16.2625	106a	-8.1971	6.62
94a	-16.0192	106a	-8.1971	1.37
99a	-13.9843	112a	-6.0813	1.01
100a	-13.4555	114a	-5.5303	2.06
101a	-13.2575	114a	-5.5303	2.87
101a	-13.2575	116a	-5.1865	10.37
101a	-13.2575	117a	-5.0926	8.62
102a	-13.0280	115a	-5.4126	1.22
102a	-13.0280	116a	-5.1865	4.38

95 singlet∆E (eV): 7.26Osc. strength : 8.93E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.5649	105a	-8.5481	2.46
93a	-16.2625	106a	-8.1971	1.03
101a	-13.2575	116a	-5.1865	4.99
101a	-13.2575	117a	-5.0926	4.27
102a	-13.0280	116a	-5.1865	1.75
102a	-13.0280	119a	-4.7449	1.7
102a	-13.0280	120a	-4.7325	2.38
104a	-12.7809	115a	-5.4126	1.04
104a	-12.7809	116a	-5.1865	6.19
104a	-12.7809	117a	-5.0926	28.17

96 singlet∆E (eV): 7.27Osc. strength : 2.19E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.5649	105a	-8.5481	1.08
93a	-16.2625	106a	-8.1971	42.26
100a	-13.4555	115a	-5.4126	1.34
101a	-13.2575	115a	-5.4126	6.75
101a	-13.2575	116a	-5.1865	8.41
102a	-13.0280	115a	-5.4126	1.27
102a	-13.0280	117a	-5.0926	10.88
102a	-13.0280	118a	-4.8148	5.41
102a	-13.0280	119a	-4.7449	3.82
102a	-13.0280	120a	-4.7325	4.52

97 singlet∆E (eV): 7.29Osc. strength : 3.30E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-16.3690	106a	-8.1971	1.09
93a	-16.2625	106a	-8.1971	30.44
93a	-16.2625	107a	-7.8874	2.78
95a	-15.9546	107a	-7.8874	4.05
96a	-15.4118	108a	-7.6537	1.12
96a	-15.4118	109a	-7.0499	5.05
99a	-13.9843	112a	-6.0813	1.04
99a	-13.9843	113a	-5.7804	2.77
99a	-13.9843	116a	-5.1865	1.19
101a	-13.2575	114a	-5.5303	2.21

98 singlet∆E (eV): 7.31Osc. strength : 1.04E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-16.2625	106a	-8.1971	4.43
94a	-16.0192	108a	-7.6537	1.46
95a	-15.9546	107a	-7.8874	6.02
96a	-15.4118	108a	-7.6537	6.73
96a	-15.4118	109a	-7.0499	37.52
96a	-15.4118	110a	-6.8943	1.37
97a	-14.9978	109a	-7.0499	2.59
97a	-14.9978	110a	-6.8943	3.04
97a	-14.9978	111a	-6.6084	6.09
99a	-13.9843	113a	-5.7804	1.03

99 singlet∆E (eV): 7.32Osc. strength : 1.27E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-16.3690	106a	-8.1971	1.61
93a	-16.2625	105a	-8.5481	1.23
93a	-16.2625	106a	-8.1971	1.97
93a	-16.2625	107a	-7.8874	1.95
94a	-16.0192	106a	-8.1971	2.24
94a	-16.0192	108a	-7.6537	2.39
95a	-15.9546	106a	-8.1971	1.93
95a	-15.9546	107a	-7.8874	11.31
95a	-15.9546	108a	-7.6537	1.47
99a	-13.9843	113a	-5.7804	4.89

Warning: Σc²_i < 50 %

100 singlet∆E (eV): 7.33Osc. strength : 3.26E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-16.3690	106a	-8.1971	1.94
93a	-16.2625	107a	-7.8874	4.07
94a	-16.0192	107a	-7.8874	1.39
94a	-16.0192	108a	-7.6537	4.58
95a	-15.9546	107a	-7.8874	19.95
95a	-15.9546	108a	-7.6537	4.43
96a	-15.4118	108a	-7.6537	4.68
96a	-15.4118	109a	-7.0499	16.47
97a	-14.9978	109a	-7.0499	1.05
97a	-14.9978	110a	-6.8943	1.31

101 singlet∆E (eV): 7.34Osc. strength : 6.88E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-13.0280	119a	-4.7449	1.04
103a	-12.9494	114a	-5.5303	2.19
103a	-12.9494	115a	-5.4126	8.86
103a	-12.9494	117a	-5.0926	2.43
103a	-12.9494	118a	-4.8148	15.95
103a	-12.9494	119a	-4.7449	38.14
103a	-12.9494	122a	-4.5951	16.07
103a	-12.9494	124a	-4.2475	1.85

102 singlet∆E (eV): 7.38Osc. strength : 2.62E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-16.3690	106a	-8.1971	1.34
94a	-16.0192	108a	-7.6537	1.15
95a	-15.9546	107a	-7.8874	4.06
99a	-13.9843	113a	-5.7804	19.83
99a	-13.9843	115a	-5.4126	2.15
99a	-13.9843	116a	-5.1865	3.43
99a	-13.9843	117a	-5.0926	1.45
100a	-13.4555	114a	-5.5303	2.51
100a	-13.4555	115a	-5.4126	24.81
100a	-13.4555	116a	-5.1865	17.76

103 singlet∆E (eV): 7.39Osc. strength : 1.99E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-16.3690	106a	-8.1971	3.02
94a	-16.0192	107a	-7.8874	13.93
95a	-15.9546	107a	-7.8874	7.72
95a	-15.9546	108a	-7.6537	2.83
99a	-13.9843	112a	-6.0813	2.08
99a	-13.9843	113a	-5.7804	21.43
99a	-13.9843	115a	-5.4126	3.04
99a	-13.9843	116a	-5.1865	2.5
99a	-13.9843	117a	-5.0926	1.19
100a	-13.4555	115a	-5.4126	17.19

104 singlet∆E (eV): 7.40Osc. strength : 4.25E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-16.3690	106a	-8.1971	49.85
93a	-16.2625	106a	-8.1971	1.97
94a	-16.0192	106a	-8.1971	1.08
94a	-16.0192	107a	-7.8874	2.83
95a	-15.9546	107a	-7.8874	9.59
99a	-13.9843	112a	-6.0813	1.53
99a	-13.9843	113a	-5.7804	4.55
100a	-13.4555	115a	-5.4126	3.21
102a	-13.0280	117a	-5.0926	2.81
102a	-13.0280	118a	-4.8148	2.77

105 singlet∆E (eV): 7.42Osc. strength : 3.50E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-16.3690	106a	-8.1971	20.23
92a	-16.3690	109a	-7.0499	1.07
94a	-16.0192	107a	-7.8874	28.2
94a	-16.0192	108a	-7.6537	1.86
95a	-15.9546	107a	-7.8874	7.74
95a	-15.9546	108a	-7.6537	2.72
96a	-15.4118	109a	-7.0499	1.2
97a	-14.9978	111a	-6.6084	2.77
99a	-13.9843	112a	-6.0813	1.1
99a	-13.9843	113a	-5.7804	2.01

106 singlet∆E (eV): 7.43Osc. strength : 1.60E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-15.4118	109a	-7.0499	1.68
96a	-15.4118	110a	-6.8943	2.71
97a	-14.9978	111a	-6.6084	6.16
101a	-13.2575	117a	-5.0926	2.42
102a	-13.0280	117a	-5.0926	2.09
102a	-13.0280	122a	-4.5951	1.28
104a	-12.7809	115a	-5.4126	3.22
104a	-12.7809	116a	-5.1865	1.64
104a	-12.7809	118a	-4.8148	15.97
104a	-12.7809	119a	-4.7449	3.63

Warning: Σc²_i < 50 %

107 singlet∆E (eV): 7.43Osc. strength : 1.16E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-16.3690	106a	-8.1971	1.18
94a	-16.0192	107a	-7.8874	2.89
96a	-15.4118	109a	-7.0499	10.86
96a	-15.4118	110a	-6.8943	15.23
97a	-14.9978	109a	-7.0499	1.13
97a	-14.9978	110a	-6.8943	5.02
97a	-14.9978	111a	-6.6084	39.81
104a	-12.7809	118a	-4.8148	3.05
104a	-12.7809	120a	-4.7325	2.98
104a	-12.7809	121a	-4.6901	5.87

108 singlet∆E (eV): 7.44Osc. strength : 2.45E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-16.3690	106a	-8.1971	4.76
94a	-16.0192	107a	-7.8874	3.52
100a	-13.4555	115a	-5.4126	1.68
101a	-13.2575	116a	-5.1865	3.39
101a	-13.2575	117a	-5.0926	14.67
101a	-13.2575	118a	-4.8148	1.2
102a	-13.0280	115a	-5.4126	1.68
102a	-13.0280	116a	-5.1865	1.6
102a	-13.0280	117a	-5.0926	17.81
102a	-13.0280	118a	-4.8148	20.87

109 singlet∆E (eV): 7.46Osc. strength : 2.09E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-16.3690	106a	-8.1971	6.86
94a	-16.0192	106a	-8.1971	2.64
94a	-16.0192	107a	-7.8874	17.97
94a	-16.0192	108a	-7.6537	1.66
95a	-15.9546	106a	-8.1971	1.61
95a	-15.9546	107a	-7.8874	3.54
95a	-15.9546	108a	-7.6537	1.51
99a	-13.9843	116a	-5.1865	1.32
101a	-13.2575	115a	-5.4126	2.96
101a	-13.2575	117a	-5.0926	5.44

Warning: Σc²_i < 50 %

110 singlet∆E (eV): 7.46Osc. strength : 2.22E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-16.2625	107a	-7.8874	2.49
94a	-16.0192	107a	-7.8874	1.45
102a	-13.0280	118a	-4.8148	1.61
104a	-12.7809	114a	-5.5303	1.03
104a	-12.7809	119a	-4.7449	42.23
104a	-12.7809	120a	-4.7325	3.91
104a	-12.7809	121a	-4.6901	13
104a	-12.7809	122a	-4.5951	16.82
104a	-12.7809	123a	-4.3753	1.02
104a	-12.7809	124a	-4.2475	5.34

111 singlet∆E (eV): 7.47Osc. strength : 1.11E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-16.2625	105a	-8.5481	1.22
93a	-16.2625	107a	-7.8874	28.34
94a	-16.0192	107a	-7.8874	6.14
94a	-16.0192	108a	-7.6537	2.57
95a	-15.9546	107a	-7.8874	11.19
97a	-14.9978	105a	-8.5481	1.26
97a	-14.9978	111a	-6.6084	1.77
102a	-13.0280	118a	-4.8148	1.76
103a	-12.9494	117a	-5.0926	2.02
103a	-12.9494	118a	-4.8148	2.15

112 singlet∆E (eV): 7.49Osc. strength : 1.85E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-16.2625	107a	-7.8874	4.72
94a	-16.0192	107a	-7.8874	2.56
94a	-16.0192	108a	-7.6537	1.46
95a	-15.9546	107a	-7.8874	2.96
103a	-12.9494	114a	-5.5303	1.29
103a	-12.9494	117a	-5.0926	3.38
103a	-12.9494	118a	-4.8148	20.14
103a	-12.9494	119a	-4.7449	5.24
103a	-12.9494	120a	-4.7325	7.32
103a	-12.9494	121a	-4.6901	30.39

113 singlet∆E (eV): 7.51Osc. strength : 4.36E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-15.4118	110a	-6.8943	44.99
97a	-14.9978	110a	-6.8943	14
97a	-14.9978	111a	-6.6084	27.13
99a	-13.9843	114a	-5.5303	1.41
102a	-13.0280	119a	-4.7449	1.15

114 singlet∆E (eV): 7.54Osc. strength : 4.83E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.5649	106a	-8.1971	1.27
93a	-16.2625	107a	-7.8874	3.79
94a	-16.0192	107a	-7.8874	4.75
94a	-16.0192	108a	-7.6537	2.2
95a	-15.9546	108a	-7.6537	5.51
102a	-13.0280	118a	-4.8148	2.59
102a	-13.0280	121a	-4.6901	2.93
104a	-12.7809	116a	-5.1865	1.18
104a	-12.7809	117a	-5.0926	2.96
104a	-12.7809	120a	-4.7325	29.15

115 singlet∆E (eV): 7.55Osc. strength : 1.06E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.5649	106a	-8.1971	7.29
93a	-16.2625	107a	-7.8874	6.72
94a	-16.0192	107a	-7.8874	4.6
94a	-16.0192	108a	-7.6537	5.49
95a	-15.9546	108a	-7.6537	13.79
100a	-13.4555	117a	-5.0926	1.82
102a	-13.0280	118a	-4.8148	2.02
102a	-13.0280	119a	-4.7449	8.2
102a	-13.0280	121a	-4.6901	1.67
104a	-12.7809	117a	-5.0926	1.49

116 singlet∆E (eV): 7.57Osc. strength : 5.05E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.9843	114a	-5.5303	14.38
99a	-13.9843	116a	-5.1865	1.43
101a	-13.2575	115a	-5.4126	1.51
102a	-13.0280	115a	-5.4126	1.07
102a	-13.0280	116a	-5.1865	1.77
102a	-13.0280	118a	-4.8148	12.25
102a	-13.0280	119a	-4.7449	24.63
102a	-13.0280	120a	-4.7325	13.91
102a	-13.0280	121a	-4.6901	9.59
102a	-13.0280	122a	-4.5951	3.77

117 singlet∆E (eV): 7.60Osc. strength : 1.22E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.5649	106a	-8.1971	8.08
92a	-16.3690	107a	-7.8874	1.35
92a	-16.3690	108a	-7.6537	1.48
92a	-16.3690	109a	-7.0499	4.05
99a	-13.9843	113a	-5.7804	3.31
99a	-13.9843	114a	-5.5303	11.4
99a	-13.9843	116a	-5.1865	1.99
102a	-13.0280	119a	-4.7449	1.72
102a	-13.0280	120a	-4.7325	2.46
102a	-13.0280	121a	-4.6901	1.45

Warning: Σc²_i < 50 %

118 singlet∆E (eV): 7.61Osc. strength : 3.29E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.5649	106a	-8.1971	8.89
92a	-16.3690	107a	-7.8874	2.09
92a	-16.3690	108a	-7.6537	2.05
92a	-16.3690	109a	-7.0499	5.21
99a	-13.9843	113a	-5.7804	2.38
99a	-13.9843	114a	-5.5303	7.78
99a	-13.9843	116a	-5.1865	1.9
100a	-13.4555	116a	-5.1865	1.11
100a	-13.4555	117a	-5.0926	12
102a	-13.0280	119a	-4.7449	1.87

Warning: Σc²_i < 50 %

119 singlet∆E (eV): 7.61Osc. strength : 1.79E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.5649	106a	-8.1971	7.74
92a	-16.3690	107a	-7.8874	1.45
92a	-16.3690	108a	-7.6537	1.07
92a	-16.3690	109a	-7.0499	2.58
94a	-16.0192	108a	-7.6537	1.66
95a	-15.9546	108a	-7.6537	2.44
99a	-13.9843	114a	-5.5303	7.57
100a	-13.4555	114a	-5.5303	1.71
100a	-13.4555	115a	-5.4126	1.72
100a	-13.4555	116a	-5.1865	5.68

Warning: Σc²_i < 50 %

120 singlet∆E (eV): 7.62Osc. strength : 1.44E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.5649	106a	-8.1971	12.25
92a	-16.3690	106a	-8.1971	1.01
92a	-16.3690	107a	-7.8874	9.59
92a	-16.3690	108a	-7.6537	7.78
92a	-16.3690	109a	-7.0499	20.1
92a	-16.3690	110a	-6.8943	1.91
93a	-16.2625	108a	-7.6537	1.22
93a	-16.2625	109a	-7.0499	2.31
99a	-13.9843	114a	-5.5303	5.66
100a	-13.4555	117a	-5.0926	2.84

121 singlet∆E (eV): 7.63Osc. strength : 7.62E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.5649	106a	-8.1971	4.32
92a	-16.3690	107a	-7.8874	3.48
92a	-16.3690	108a	-7.6537	3.3
92a	-16.3690	109a	-7.0499	7.51
97a	-14.9978	111a	-6.6084	1.01
99a	-13.9843	113a	-5.7804	3.87
99a	-13.9843	114a	-5.5303	11.44
99a	-13.9843	116a	-5.1865	3.89
101a	-13.2575	117a	-5.0926	1.9
101a	-13.2575	118a	-4.8148	1.58

Warning: Σc²_i < 50 %

122 singlet∆E (eV): 7.64Osc. strength : 1.04E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.5649	106a	-8.1971	40.69
93a	-16.2625	107a	-7.8874	5.7
94a	-16.0192	108a	-7.6537	1.68
95a	-15.9546	108a	-7.6537	8.98
99a	-13.9843	114a	-5.5303	4.19
100a	-13.4555	116a	-5.1865	1.38
100a	-13.4555	117a	-5.0926	8.65
101a	-13.2575	117a	-5.0926	1.55
101a	-13.2575	121a	-4.6901	1.72
102a	-13.0280	119a	-4.7449	1.51

123 singlet∆E (eV): 7.66Osc. strength : 2.63E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.5649	106a	-8.1971	1.39
99a	-13.9843	114a	-5.5303	1.13
101a	-13.2575	118a	-4.8148	1.27
102a	-13.0280	120a	-4.7325	1.53
102a	-13.0280	121a	-4.6901	3.4
102a	-13.0280	122a	-4.5951	3.24
103a	-12.9494	118a	-4.8148	25.27
103a	-12.9494	119a	-4.7449	9.71
103a	-12.9494	120a	-4.7325	8.51
103a	-12.9494	121a	-4.6901	22.34

124 singlet∆E (eV): 7.67Osc. strength : 2.46E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.5649	106a	-8.1971	1.02
99a	-13.9843	114a	-5.5303	2.47
100a	-13.4555	117a	-5.0926	1.87
101a	-13.2575	117a	-5.0926	4.15
101a	-13.2575	118a	-4.8148	11.92
101a	-13.2575	121a	-4.6901	5.42
101a	-13.2575	123a	-4.3753	2.99
102a	-13.0280	119a	-4.7449	1.96
102a	-13.0280	120a	-4.7325	8.36
102a	-13.0280	121a	-4.6901	4.98

Warning: Σc²_i < 50 %

125 singlet∆E (eV): 7.71Osc. strength : 1.21E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-16.3690	107a	-7.8874	1.19
92a	-16.3690	110a	-6.8943	1.02
94a	-16.0192	108a	-7.6537	25.5
95a	-15.9546	108a	-7.6537	20.46
99a	-13.9843	114a	-5.5303	3.32
99a	-13.9843	115a	-5.4126	1.42
99a	-13.9843	116a	-5.1865	2.78
100a	-13.4555	118a	-4.8148	2.25
100a	-13.4555	120a	-4.7325	1.32
101a	-13.2575	116a	-5.1865	1.27

126 singlet∆E (eV): 7.72Osc. strength : 1.60E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-16.0192	108a	-7.6537	11.67
95a	-15.9546	108a	-7.6537	6.18
96a	-15.4118	111a	-6.6084	3.12
99a	-13.9843	114a	-5.5303	2.2
99a	-13.9843	116a	-5.1865	1.57
101a	-13.2575	115a	-5.4126	1.58
101a	-13.2575	116a	-5.1865	2.91
101a	-13.2575	118a	-4.8148	15.58
101a	-13.2575	120a	-4.7325	2.29
101a	-13.2575	121a	-4.6901	5.88

127 singlet∆E (eV): 7.75Osc. strength : 4.24E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-17.5069	105a	-8.5481	3.03
89a	-17.3819	105a	-8.5481	87.11
89a	-17.3819	106a	-8.1971	2.18
101a	-13.2575	119a	-4.7449	1.24

128 singlet∆E (eV): 7.76Osc. strength : 1.58E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-16.0192	108a	-7.6537	1.12
96a	-15.4118	111a	-6.6084	1.99
97a	-14.9978	112a	-6.0813	1.74
98a	-14.7517	112a	-6.0813	1.07
99a	-13.9843	114a	-5.5303	2.1
99a	-13.9843	116a	-5.1865	6.64
100a	-13.4555	118a	-4.8148	2.31
101a	-13.2575	115a	-5.4126	1.15
101a	-13.2575	118a	-4.8148	10.69
101a	-13.2575	119a	-4.7449	29.44

129 singlet∆E (eV): 7.77Osc. strength : 2.13E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-16.0192	108a	-7.6537	5.74
95a	-15.9546	108a	-7.6537	2.76
99a	-13.9843	113a	-5.7804	9
99a	-13.9843	114a	-5.5303	5.16
99a	-13.9843	115a	-5.4126	17.59
99a	-13.9843	116a	-5.1865	9.59
99a	-13.9843	117a	-5.0926	3.4
99a	-13.9843	120a	-4.7325	1.17
100a	-13.4555	117a	-5.0926	1.25
101a	-13.2575	118a	-4.8148	3.79

130 singlet∆E (eV): 7.78Osc. strength : 1.75E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-16.3690	107a	-7.8874	2.14
92a	-16.3690	110a	-6.8943	1.89
99a	-13.9843	113a	-5.7804	1.57
99a	-13.9843	115a	-5.4126	2.72
99a	-13.9843	116a	-5.1865	1.95
104a	-12.7809	119a	-4.7449	3.45
104a	-12.7809	121a	-4.6901	8.49
104a	-12.7809	123a	-4.3753	27.34
104a	-12.7809	124a	-4.2475	34.4
104a	-12.7809	127a	-3.9151	2.2

131 singlet∆E (eV): 7.79Osc. strength : 2.90E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-16.3690	107a	-7.8874	4.96
92a	-16.3690	109a	-7.0499	1.66
92a	-16.3690	110a	-6.8943	5.86
93a	-16.2625	107a	-7.8874	1.05
96a	-15.4118	111a	-6.6084	4.97
99a	-13.9843	113a	-5.7804	1.16
99a	-13.9843	115a	-5.4126	1.46
99a	-13.9843	116a	-5.1865	1.16
101a	-13.2575	119a	-4.7449	5.33
101a	-13.2575	120a	-4.7325	9.24

Warning: Σc²_i < 50 %

132 singlet∆E (eV): 7.80Osc. strength : 1.70E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-16.3690	107a	-7.8874	5.8
92a	-16.3690	109a	-7.0499	1.9
92a	-16.3690	110a	-6.8943	7.01
94a	-16.0192	108a	-7.6537	1.86
96a	-15.4118	111a	-6.6084	4.87
101a	-13.2575	119a	-4.7449	2.76
101a	-13.2575	120a	-4.7325	5.67
103a	-12.9494	119a	-4.7449	9.9
103a	-12.9494	121a	-4.6901	8.16
103a	-12.9494	122a	-4.5951	18.71

133 singlet∆E (eV): 7.81Osc. strength : 2.36E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-16.3690	107a	-7.8874	2.49
92a	-16.3690	110a	-6.8943	1.41
93a	-16.2625	108a	-7.6537	1.06
94a	-16.0192	108a	-7.6537	1.16
96a	-15.4118	111a	-6.6084	23.79
97a	-14.9978	112a	-6.0813	5.55
98a	-14.7517	112a	-6.0813	4.28
99a	-13.9843	115a	-5.4126	2.11
99a	-13.9843	116a	-5.1865	1.11
100a	-13.4555	118a	-4.8148	2.27

Warning: Σc²_i < 50 %

134 singlet∆E (eV): 7.81Osc. strength : 6.14E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-16.0192	108a	-7.6537	1.27
95a	-15.9546	109a	-7.0499	1.84
99a	-13.9843	115a	-5.4126	4.76
100a	-13.4555	116a	-5.1865	1.17
100a	-13.4555	117a	-5.0926	1.31
100a	-13.4555	118a	-4.8148	54.28
100a	-13.4555	120a	-4.7325	2.19
101a	-13.2575	118a	-4.8148	2.51
101a	-13.2575	120a	-4.7325	12.1
101a	-13.2575	121a	-4.6901	2.61

135 singlet∆E (eV): 7.82Osc. strength : 2.99E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-17.3819	105a	-8.5481	1.25
92a	-16.3690	107a	-7.8874	14.18
92a	-16.3690	108a	-7.6537	2.88
92a	-16.3690	109a	-7.0499	4.98
92a	-16.3690	110a	-6.8943	14.6
93a	-16.2625	110a	-6.8943	1.68
96a	-15.4118	111a	-6.6084	20.84
97a	-14.9978	112a	-6.0813	2.12
98a	-14.7517	113a	-5.7804	1.64
99a	-13.9843	113a	-5.7804	1.73

136 singlet∆E (eV): 7.85Osc. strength : 1.78E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-17.5069	105a	-8.5481	1.45
90a	-17.2058	105a	-8.5481	7.97
90a	-17.2058	106a	-8.1971	5.78
95a	-15.9546	108a	-7.6537	2.21
95a	-15.9546	109a	-7.0499	1.45
96a	-15.4118	111a	-6.6084	1.33
97a	-14.9978	112a	-6.0813	6.74
98a	-14.7517	112a	-6.0813	3.35
100a	-13.4555	117a	-5.0926	3.33
100a	-13.4555	120a	-4.7325	12.19

Warning: Σc²_i < 50 %

137 singlet∆E (eV): 7.86Osc. strength : 4.68E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-17.2058	105a	-8.5481	22.27
90a	-17.2058	106a	-8.1971	38.58
91a	-16.5649	107a	-7.8874	1.04
91a	-16.5649	109a	-7.0499	1.18
92a	-16.3690	107a	-7.8874	1.67
93a	-16.2625	106a	-8.1971	1.09
93a	-16.2625	108a	-7.6537	1.7
97a	-14.9978	112a	-6.0813	1
98a	-14.7517	112a	-6.0813	1.29
100a	-13.4555	118a	-4.8148	1.21

138 singlet∆E (eV): 7.88Osc. strength : 2.22E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-15.4118	111a	-6.6084	14.31
96a	-15.4118	112a	-6.0813	2.28
97a	-14.9978	112a	-6.0813	15.18
98a	-14.7517	112a	-6.0813	21.51
99a	-13.9843	115a	-5.4126	1.67
99a	-13.9843	116a	-5.1865	1.28
100a	-13.4555	120a	-4.7325	3.87
101a	-13.2575	120a	-4.7325	2.99
101a	-13.2575	121a	-4.6901	1.03
103a	-12.9494	119a	-4.7449	1.55

139 singlet∆E (eV): 7.88Osc. strength : 4.94E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-17.2058	106a	-8.1971	2.32
91a	-16.5649	107a	-7.8874	21.55
91a	-16.5649	108a	-7.6537	10.83
91a	-16.5649	109a	-7.0499	24.36
91a	-16.5649	110a	-6.8943	4.37
93a	-16.2625	108a	-7.6537	8.83
93a	-16.2625	109a	-7.0499	1.14
96a	-15.4118	110a	-6.8943	1.15
96a	-15.4118	111a	-6.6084	2.37
100a	-13.4555	118a	-4.8148	2.92

140 singlet∆E (eV): 7.88Osc. strength : 4.04E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-15.4118	111a	-6.6084	4.21
97a	-14.9978	112a	-6.0813	3.57
98a	-14.7517	112a	-6.0813	5.44
99a	-13.9843	115a	-5.4126	1.9
100a	-13.4555	120a	-4.7325	1.18
101a	-13.2575	121a	-4.6901	2.1
103a	-12.9494	119a	-4.7449	4.5
103a	-12.9494	120a	-4.7325	5.62
103a	-12.9494	121a	-4.6901	6.06
103a	-12.9494	122a	-4.5951	20.57

141 singlet∆E (eV): 7.89Osc. strength : 2.22E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-17.2058	106a	-8.1971	2.82
91a	-16.5649	107a	-7.8874	5.22
91a	-16.5649	108a	-7.6537	2.74
91a	-16.5649	109a	-7.0499	6.49
99a	-13.9843	116a	-5.1865	1.02
100a	-13.4555	118a	-4.8148	9.38
100a	-13.4555	119a	-4.7449	10.1
100a	-13.4555	120a	-4.7325	8.16
100a	-13.4555	121a	-4.6901	12.13
100a	-13.4555	122a	-4.5951	2.56

142 singlet∆E (eV): 7.90Osc. strength : 4.32E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.9978	112a	-6.0813	1.26
98a	-14.7517	112a	-6.0813	3.17
99a	-13.9843	114a	-5.5303	2.46
99a	-13.9843	115a	-5.4126	37.39
99a	-13.9843	116a	-5.1865	23.45
100a	-13.4555	118a	-4.8148	6.46
100a	-13.4555	119a	-4.7449	5.97
100a	-13.4555	120a	-4.7325	1.98
101a	-13.2575	118a	-4.8148	2.89
101a	-13.2575	119a	-4.7449	1.37

143 singlet∆E (eV): 7.93Osc. strength : 4.33E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-16.2625	108a	-7.6537	2.2
94a	-16.0192	110a	-6.8943	1.51
95a	-15.9546	109a	-7.0499	1.54
95a	-15.9546	110a	-6.8943	1.26
98a	-14.7517	112a	-6.0813	3.72
98a	-14.7517	113a	-5.7804	4.48
99a	-13.9843	115a	-5.4126	1.61
99a	-13.9843	116a	-5.1865	3.72
100a	-13.4555	118a	-4.8148	1.38
100a	-13.4555	119a	-4.7449	40.09

144 singlet∆E (eV): 7.93Osc. strength : 2.18E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-16.2625	108a	-7.6537	2.16
104a	-12.7809	118a	-4.8148	1.78
104a	-12.7809	121a	-4.6901	1.15
104a	-12.7809	122a	-4.5951	5.09
104a	-12.7809	123a	-4.3753	41.97
104a	-12.7809	124a	-4.2475	36.49
104a	-12.7809	126a	-3.9435	4.25
104a	-12.7809	129a	-3.6064	1.65

145 singlet∆E (eV): 7.93Osc. strength : 3.56E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-17.2058	105a	-8.5481	1.44
90a	-17.2058	106a	-8.1971	5.27
90a	-17.2058	108a	-7.6537	2.35
91a	-16.5649	107a	-7.8874	2.11
91a	-16.5649	109a	-7.0499	1.31
92a	-16.3690	107a	-7.8874	5.57
92a	-16.3690	110a	-6.8943	15.01
93a	-16.2625	107a	-7.8874	3.15
93a	-16.2625	108a	-7.6537	29.89
93a	-16.2625	110a	-6.8943	1.5

146 singlet∆E (eV): 7.95Osc. strength : 3.08E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-16.3690	107a	-7.8874	3.92
92a	-16.3690	110a	-6.8943	4.17
93a	-16.2625	108a	-7.6537	2.93
98a	-14.7517	113a	-5.7804	18.04
99a	-13.9843	115a	-5.4126	1.08
100a	-13.4555	119a	-4.7449	7.95
100a	-13.4555	120a	-4.7325	2.93
101a	-13.2575	121a	-4.6901	10.67
101a	-13.2575	122a	-4.5951	1.95
101a	-13.2575	124a	-4.2475	1.3

147 singlet∆E (eV): 7.96Osc. strength : 1.38E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-17.2058	108a	-7.6537	1.14
91a	-16.5649	107a	-7.8874	1.84
92a	-16.3690	107a	-7.8874	9.37
92a	-16.3690	108a	-7.6537	3.37
92a	-16.3690	110a	-6.8943	5.56
93a	-16.2625	108a	-7.6537	16.01
94a	-16.0192	109a	-7.0499	1.06
97a	-14.9978	112a	-6.0813	7.06
98a	-14.7517	112a	-6.0813	1.19
98a	-14.7517	113a	-5.7804	10.94

148 singlet∆E (eV): 7.97Osc. strength : 2.33E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.5649	107a	-7.8874	1.08
92a	-16.3690	107a	-7.8874	14.97
92a	-16.3690	108a	-7.6537	4.1
92a	-16.3690	110a	-6.8943	12.83
93a	-16.2625	108a	-7.6537	11.88
93a	-16.2625	110a	-6.8943	1.82
96a	-15.4118	111a	-6.6084	1.2
98a	-14.7517	113a	-5.7804	21.06
100a	-13.4555	121a	-4.6901	2.02
101a	-13.2575	118a	-4.8148	1.09

149 singlet∆E (eV): 7.97Osc. strength : 7.81E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-16.3690	107a	-7.8874	2.57
92a	-16.3690	110a	-6.8943	1.45
93a	-16.2625	108a	-7.6537	1.3
95a	-15.9546	109a	-7.0499	5.51
95a	-15.9546	111a	-6.6084	1.48
96a	-15.4118	112a	-6.0813	1.27
97a	-14.9978	112a	-6.0813	24.31
98a	-14.7517	112a	-6.0813	29.98
98a	-14.7517	113a	-5.7804	3.78
98a	-14.7517	114a	-5.5303	5.21

150 singlet∆E (eV): 7.99Osc. strength : 1.79E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.9978	112a	-6.0813	7.1
98a	-14.7517	112a	-6.0813	3.3
98a	-14.7517	113a	-5.7804	12.75
100a	-13.4555	119a	-4.7449	7.87
100a	-13.4555	120a	-4.7325	9.57
100a	-13.4555	121a	-4.6901	24.73
100a	-13.4555	122a	-4.5951	1.99
100a	-13.4555	123a	-4.3753	1.3
101a	-13.2575	123a	-4.3753	1.01
102a	-13.0280	123a	-4.3753	6.8

151 singlet∆E (eV): 8.01Osc. strength : 1.54E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-17.5069	105a	-8.5481	48.95
89a	-17.3819	105a	-8.5481	1.83
90a	-17.2058	105a	-8.5481	8.68
90a	-17.2058	106a	-8.1971	10.89
101a	-13.2575	119a	-4.7449	4.05
101a	-13.2575	122a	-4.5951	5.01
102a	-13.0280	123a	-4.3753	1.56
102a	-13.0280	124a	-4.2475	3.74

152 singlet∆E (eV): 8.02Osc. strength : 3.89E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-17.5069	105a	-8.5481	7.28
90a	-17.2058	106a	-8.1971	1.3
95a	-15.9546	110a	-6.8943	1.14
98a	-14.7517	113a	-5.7804	5.62
98a	-14.7517	114a	-5.5303	1.16
100a	-13.4555	119a	-4.7449	1.74
100a	-13.4555	120a	-4.7325	3.88
100a	-13.4555	121a	-4.6901	11.24
100a	-13.4555	123a	-4.3753	1.08
101a	-13.2575	121a	-4.6901	5.26

Warning: Σc²_i < 50 %

153 singlet∆E (eV): 8.04Osc. strength : 8.92E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-17.5069	105a	-8.5481	2.27
91a	-16.5649	107a	-7.8874	30.97
91a	-16.5649	108a	-7.6537	10.32
91a	-16.5649	109a	-7.0499	18.52
91a	-16.5649	110a	-6.8943	19.29
91a	-16.5649	111a	-6.6084	1.88
93a	-16.2625	108a	-7.6537	1.14
94a	-16.0192	109a	-7.0499	4.45

154 singlet∆E (eV): 8.07Osc. strength : 7.81E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-17.5069	105a	-8.5481	3.67
101a	-13.2575	119a	-4.7449	2.2
101a	-13.2575	120a	-4.7325	2.9
101a	-13.2575	121a	-4.6901	1.81
101a	-13.2575	122a	-4.5951	43.21
101a	-13.2575	123a	-4.3753	7.08
101a	-13.2575	124a	-4.2475	1.34
102a	-13.0280	122a	-4.5951	1.19
102a	-13.0280	123a	-4.3753	10.37
102a	-13.0280	124a	-4.2475	7.6

155 singlet∆E (eV): 8.08Osc. strength : 1.54E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-15.9546	109a	-7.0499	2.09
101a	-13.2575	122a	-4.5951	2.11
102a	-13.0280	123a	-4.3753	1.39
103a	-12.9494	118a	-4.8148	1.54
103a	-12.9494	122a	-4.5951	1.65
103a	-12.9494	123a	-4.3753	3.07
103a	-12.9494	124a	-4.2475	54.33
103a	-12.9494	125a	-3.9894	1.69
103a	-12.9494	126a	-3.9435	6.31
103a	-12.9494	127a	-3.9151	5.29

156 singlet∆E (eV): 8.08Osc. strength : 2.39E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-15.9546	109a	-7.0499	10.77
98a	-14.7517	112a	-6.0813	1.2
99a	-13.9843	117a	-5.0926	1.66
101a	-13.2575	122a	-4.5951	1.49
103a	-12.9494	124a	-4.2475	1.11
104a	-12.7809	124a	-4.2475	3.05
104a	-12.7809	125a	-3.9894	27.7
104a	-12.7809	126a	-3.9435	12.08
104a	-12.7809	127a	-3.9151	5.95
104a	-12.7809	128a	-3.7525	4.77

157 singlet∆E (eV): 8.10Osc. strength : 8.98E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-16.0192	109a	-7.0499	5.28
95a	-15.9546	109a	-7.0499	31.3
97a	-14.9978	112a	-6.0813	1.7
98a	-14.7517	112a	-6.0813	1.87
99a	-13.9843	110a	-6.8943	1.73
99a	-13.9843	117a	-5.0926	16.53
100a	-13.4555	118a	-4.8148	1.3
100a	-13.4555	120a	-4.7325	1.62
101a	-13.2575	122a	-4.5951	1.67
102a	-13.0280	123a	-4.3753	1.18

158 singlet∆E (eV): 8.14Osc. strength : 2.22E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-17.5069	105a	-8.5481	2.14
90a	-17.2058	105a	-8.5481	2.03
90a	-17.2058	107a	-7.8874	3.13
90a	-17.2058	108a	-7.6537	13.54
91a	-16.5649	110a	-6.8943	1.15
92a	-16.3690	107a	-7.8874	1.08
92a	-16.3690	108a	-7.6537	34.08
92a	-16.3690	109a	-7.0499	5.74
93a	-16.2625	109a	-7.0499	2.45
94a	-16.0192	109a	-7.0499	9.79

159 singlet∆E (eV): 8.15Osc. strength : 2.92E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-17.5069	105a	-8.5481	7.36
89a	-17.3819	107a	-7.8874	1.67
90a	-17.2058	105a	-8.5481	12.25
90a	-17.2058	106a	-8.1971	3.15
90a	-17.2058	108a	-7.6537	3.98
92a	-16.3690	108a	-7.6537	2.88
94a	-16.0192	109a	-7.0499	13.54
95a	-15.9546	109a	-7.0499	8.53
98a	-14.7517	114a	-5.5303	1.85
99a	-13.9843	116a	-5.1865	1.09

160 singlet∆E (eV): 8.16Osc. strength : 3.76E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-17.5069	105a	-8.5481	1.13
88a	-17.5069	107a	-7.8874	3.92
89a	-17.3819	106a	-8.1971	2.6
89a	-17.3819	107a	-7.8874	20.89
89a	-17.3819	108a	-7.6537	1.5
90a	-17.2058	105a	-8.5481	5.12
90a	-17.2058	106a	-8.1971	1.68
90a	-17.2058	107a	-7.8874	2.37
90a	-17.2058	108a	-7.6537	3.74
91a	-16.5649	107a	-7.8874	9.14

161 singlet∆E (eV): 8.17Osc. strength : 2.26E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-17.5069	107a	-7.8874	1.04
89a	-17.3819	107a	-7.8874	10.14
90a	-17.2058	108a	-7.6537	1.83
91a	-16.5649	107a	-7.8874	14.5
91a	-16.5649	108a	-7.6537	4.42
91a	-16.5649	109a	-7.0499	1.04
91a	-16.5649	110a	-6.8943	19.28
94a	-16.0192	109a	-7.0499	9.24
95a	-15.9546	109a	-7.0499	1.33
95a	-15.9546	110a	-6.8943	4.57

162 singlet∆E (eV): 8.17Osc. strength : 1.61E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-17.5069	105a	-8.5481	1.24
88a	-17.5069	107a	-7.8874	3.79
89a	-17.3819	106a	-8.1971	2.58
89a	-17.3819	107a	-7.8874	17.69
89a	-17.3819	108a	-7.6537	1.51
90a	-17.2058	105a	-8.5481	2.75
90a	-17.2058	106a	-8.1971	1.29
90a	-17.2058	108a	-7.6537	4.87
91a	-16.5649	107a	-7.8874	2.3
91a	-16.5649	110a	-6.8943	4.98

Warning: Σc²_i < 50 %

163 singlet∆E (eV): 8.18Osc. strength : 1.48E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-17.8563	105a	-8.5481	2.83
88a	-17.5069	105a	-8.5481	7.41
88a	-17.5069	107a	-7.8874	1.23
89a	-17.3819	107a	-7.8874	6.67
90a	-17.2058	105a	-8.5481	18.31
90a	-17.2058	106a	-8.1971	9.13
91a	-16.5649	110a	-6.8943	2.28
92a	-16.3690	108a	-7.6537	3.87
92a	-16.3690	109a	-7.0499	1.89
95a	-15.9546	109a	-7.0499	3.47

164 singlet∆E (eV): 8.20Osc. strength : 2.69E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-17.5069	105a	-8.5481	1.38
90a	-17.2058	105a	-8.5481	3.91
90a	-17.2058	106a	-8.1971	1.42
90a	-17.2058	108a	-7.6537	1.44
92a	-16.3690	108a	-7.6537	2.81
94a	-16.0192	109a	-7.0499	1.71
94a	-16.0192	110a	-6.8943	1.23
95a	-15.9546	109a	-7.0499	1.58
98a	-14.7517	114a	-5.5303	10.46
99a	-13.9843	116a	-5.1865	1.63

Warning: Σc²_i < 50 %

165 singlet∆E (eV): 8.20Osc. strength : 3.61E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-17.3819	107a	-7.8874	2.05
91a	-16.5649	110a	-6.8943	1.18
92a	-16.3690	108a	-7.6537	14.18
92a	-16.3690	109a	-7.0499	10.47
93a	-16.2625	109a	-7.0499	1.56
94a	-16.0192	109a	-7.0499	13.44
95a	-15.9546	109a	-7.0499	4.19
98a	-14.7517	114a	-5.5303	10.34
99a	-13.9843	117a	-5.0926	2.11
100a	-13.4555	120a	-4.7325	2.01

166 singlet∆E (eV): 8.22Osc. strength : 2.75E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-17.3819	107a	-7.8874	1.31
90a	-17.2058	107a	-7.8874	2.19
90a	-17.2058	108a	-7.6537	9.86
93a	-16.2625	108a	-7.6537	1.23
94a	-16.0192	109a	-7.0499	8.56
95a	-15.9546	109a	-7.0499	1.19
95a	-15.9546	110a	-6.8943	1.04
98a	-14.7517	114a	-5.5303	3.3
99a	-13.9843	116a	-5.1865	2.1
99a	-13.9843	117a	-5.0926	11.99

Warning: Σc²_i < 50 %

167 singlet∆E (eV): 8.22Osc. strength : 2.91E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-17.2058	105a	-8.5481	1.03
90a	-17.2058	107a	-7.8874	2.51
90a	-17.2058	108a	-7.6537	9.03
91a	-16.5649	110a	-6.8943	1.56
92a	-16.3690	108a	-7.6537	2.99
92a	-16.3690	109a	-7.0499	3.18
93a	-16.2625	108a	-7.6537	1.7
94a	-16.0192	109a	-7.0499	3.01
98a	-14.7517	114a	-5.5303	3.48
100a	-13.4555	122a	-4.5951	5.8

Warning: Σc²_i < 50 %

168 singlet∆E (eV): 8.23Osc. strength : 1.43E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-17.2058	107a	-7.8874	1.24
90a	-17.2058	108a	-7.6537	4.82
91a	-16.5649	110a	-6.8943	1.18
92a	-16.3690	108a	-7.6537	1.85
92a	-16.3690	109a	-7.0499	2.08
94a	-16.0192	109a	-7.0499	5.37
94a	-16.0192	111a	-6.6084	1.11
98a	-14.7517	114a	-5.5303	12.94
98a	-14.7517	115a	-5.4126	1.35
99a	-13.9843	117a	-5.0926	1.94

Warning: Σc²_i < 50 %

169 singlet∆E (eV): 8.25Osc. strength : 6.06E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-17.2058	108a	-7.6537	1.63
95a	-15.9546	110a	-6.8943	4.09
98a	-14.7517	114a	-5.5303	6.3
102a	-13.0280	125a	-3.9894	7.1
102a	-13.0280	126a	-3.9435	4.97
102a	-13.0280	127a	-3.9151	4.48
104a	-12.7809	123a	-4.3753	3.94
104a	-12.7809	125a	-3.9894	2.21
104a	-12.7809	126a	-3.9435	20.89
104a	-12.7809	127a	-3.9151	21.65

170 singlet∆E (eV): 8.27Osc. strength : 1.40E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-17.5069	106a	-8.1971	1.47
90a	-17.2058	108a	-7.6537	2.98
91a	-16.5649	108a	-7.6537	2.53
92a	-16.3690	108a	-7.6537	1.86
92a	-16.3690	109a	-7.0499	1
93a	-16.2625	109a	-7.0499	1.04
94a	-16.0192	109a	-7.0499	1.82
94a	-16.0192	110a	-6.8943	5.69
95a	-15.9546	109a	-7.0499	1.37
95a	-15.9546	110a	-6.8943	31.93

171 singlet∆E (eV): 8.27Osc. strength : 2.80E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-18.4863	106a	-8.1971	1.39
86a	-17.9828	106a	-8.1971	1.05
87a	-17.8563	105a	-8.5481	2.38
88a	-17.5069	106a	-8.1971	9.08
89a	-17.3819	106a	-8.1971	3.24
90a	-17.2058	106a	-8.1971	1.5
90a	-17.2058	108a	-7.6537	1.25
94a	-16.0192	110a	-6.8943	1.9
95a	-15.9546	110a	-6.8943	4.45
98a	-14.7517	114a	-5.5303	6.05

Warning: Σc²_i < 50 %

172 singlet∆E (eV): 8.29Osc. strength : 4.74E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-17.5069	106a	-8.1971	1.31
99a	-13.9843	118a	-4.8148	1.8
102a	-13.0280	125a	-3.9894	4.84
102a	-13.0280	126a	-3.9435	1.52
102a	-13.0280	127a	-3.9151	1.37
104a	-12.7809	118a	-4.8148	1.01
104a	-12.7809	124a	-4.2475	1.82
104a	-12.7809	125a	-3.9894	4.22
104a	-12.7809	126a	-3.9435	7.81
104a	-12.7809	127a	-3.9151	36.76

173 singlet∆E (eV): 8.29Osc. strength : 1.27E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.9978	113a	-5.7804	3.2
97a	-14.9978	116a	-5.1865	1.28
98a	-14.7517	115a	-5.4126	2.95
99a	-13.9843	118a	-4.8148	1.34
100a	-13.4555	123a	-4.3753	1.66
101a	-13.2575	123a	-4.3753	4.2
101a	-13.2575	124a	-4.2475	47.24
101a	-13.2575	126a	-3.9435	2.39
101a	-13.2575	127a	-3.9151	1.84
102a	-13.0280	123a	-4.3753	1.1

174 singlet∆E (eV): 8.31Osc. strength : 8.37E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-18.4863	106a	-8.1971	3.1
86a	-17.9828	105a	-8.5481	1.01
86a	-17.9828	106a	-8.1971	2.49
87a	-17.8563	105a	-8.5481	1.09
88a	-17.5069	106a	-8.1971	12.54
89a	-17.3819	106a	-8.1971	4.98
96a	-15.4118	113a	-5.7804	1.78
96a	-15.4118	116a	-5.1865	2.68
97a	-14.9978	113a	-5.7804	15.55
97a	-14.9978	115a	-5.4126	2.6

Warning: Σc²_i < 50 %

175 singlet∆E (eV): 8.31Osc. strength : 9.64E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-18.4863	106a	-8.1971	4.69
86a	-17.9828	105a	-8.5481	3.82
86a	-17.9828	106a	-8.1971	3.14
87a	-17.8563	105a	-8.5481	1.42
88a	-17.5069	106a	-8.1971	17.29
89a	-17.3819	106a	-8.1971	5.25
89a	-17.3819	107a	-7.8874	1.15
94a	-16.0192	110a	-6.8943	3.65
95a	-15.9546	110a	-6.8943	3.82
96a	-15.4118	113a	-5.7804	1.31

Warning: Σc²_i < 50 %

176 singlet∆E (eV): 8.34Osc. strength : 2.19E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-16.0192	110a	-6.8943	1.25
95a	-15.9546	110a	-6.8943	1.04
98a	-14.7517	114a	-5.5303	1.83
99a	-13.9843	116a	-5.1865	1.23
99a	-13.9843	117a	-5.0926	1.2
99a	-13.9843	118a	-4.8148	40.45
99a	-13.9843	120a	-4.7325	8.16
100a	-13.4555	123a	-4.3753	17.13
101a	-13.2575	127a	-3.9151	1.26
102a	-13.0280	126a	-3.9435	1.02

177 singlet∆E (eV): 8.35Osc. strength : 1.11E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-16.0192	110a	-6.8943	1.75
95a	-15.9546	111a	-6.6084	1.64
99a	-13.9843	118a	-4.8148	18.01
100a	-13.4555	121a	-4.6901	1.51
100a	-13.4555	123a	-4.3753	53.92
100a	-13.4555	124a	-4.2475	2.24
100a	-13.4555	127a	-3.9151	1.27
101a	-13.2575	124a	-4.2475	4.32

178 singlet∆E (eV): 8.36Osc. strength : 5.05E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.5649	108a	-7.6537	5.27
92a	-16.3690	109a	-7.0499	1.66
93a	-16.2625	109a	-7.0499	9.33
94a	-16.0192	110a	-6.8943	4.26
94a	-16.0192	111a	-6.6084	1.15
95a	-15.9546	110a	-6.8943	3.19
95a	-15.9546	111a	-6.6084	1.39
96a	-15.4118	112a	-6.0813	1.25
99a	-13.9843	117a	-5.0926	1.18
99a	-13.9843	118a	-4.8148	6.41

Warning: Σc²_i < 50 %

179 singlet∆E (eV): 8.38Osc. strength : 9.50E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.5649	108a	-7.6537	25.31
91a	-16.5649	109a	-7.0499	8.65
91a	-16.5649	110a	-6.8943	1.9
92a	-16.3690	109a	-7.0499	2.03
93a	-16.2625	109a	-7.0499	18.41
95a	-15.9546	110a	-6.8943	4.9
99a	-13.9843	118a	-4.8148	2.09
99a	-13.9843	120a	-4.7325	2.64
99a	-13.9843	121a	-4.6901	4.17
104a	-12.7809	125a	-3.9894	9.09

180 singlet∆E (eV): 8.38Osc. strength : 1.54E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.5649	108a	-7.6537	3.71
93a	-16.2625	109a	-7.0499	5.75
95a	-15.9546	110a	-6.8943	2.12
99a	-13.9843	121a	-4.6901	1.04
104a	-12.7809	125a	-3.9894	38.17
104a	-12.7809	126a	-3.9435	8.48
104a	-12.7809	131a	-3.3844	6.33
104a	-12.7809	133a	-3.2988	6.59
104a	-12.7809	134a	-3.2479	2.94
104a	-12.7809	136a	-3.0913	5.93

181 singlet∆E (eV): 8.40Osc. strength : 1.53E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.5649	108a	-7.6537	2.51
91a	-16.5649	109a	-7.0499	1.96
91a	-16.5649	110a	-6.8943	1.01
93a	-16.2625	109a	-7.0499	1.63
94a	-16.0192	110a	-6.8943	15.85
95a	-15.9546	110a	-6.8943	7.88
95a	-15.9546	111a	-6.6084	3.06
98a	-14.7517	114a	-5.5303	1.24
99a	-13.9843	121a	-4.6901	2.13
101a	-13.2575	123a	-4.3753	1.38

Warning: Σc²_i < 50 %

182 singlet∆E (eV): 8.40Osc. strength : 1.33E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.5649	108a	-7.6537	1.08
91a	-16.5649	110a	-6.8943	1.17
94a	-16.0192	110a	-6.8943	15.72
95a	-15.9546	110a	-6.8943	4.48
95a	-15.9546	111a	-6.6084	6.62
98a	-14.7517	114a	-5.5303	1.84
99a	-13.9843	120a	-4.7325	3.36
99a	-13.9843	121a	-4.6901	5.27
101a	-13.2575	123a	-4.3753	1.06
103a	-12.9494	123a	-4.3753	1.53

Warning: Σc²_i < 50 %

183 singlet∆E (eV): 8.41Osc. strength : 1.04E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-16.2625	109a	-7.0499	1.26
97a	-14.9978	113a	-5.7804	1.36
98a	-14.7517	115a	-5.4126	1.3
99a	-13.9843	119a	-4.7449	2.64
99a	-13.9843	120a	-4.7325	8.31
99a	-13.9843	121a	-4.6901	4.65
100a	-13.4555	123a	-4.3753	1.97
100a	-13.4555	124a	-4.2475	1.11
101a	-13.2575	123a	-4.3753	2.21
101a	-13.2575	124a	-4.2475	2.04

Warning: Σc²_i < 50 %

184 singlet∆E (eV): 8.41Osc. strength : 1.52E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-16.5649	108a	-7.6537	15.1
91a	-16.5649	109a	-7.0499	14.76
92a	-16.3690	109a	-7.0499	2.39
93a	-16.2625	109a	-7.0499	23.52
93a	-16.2625	111a	-6.6084	2.14
94a	-16.0192	110a	-6.8943	2.63
95a	-15.9546	111a	-6.6084	2.81
99a	-13.9843	118a	-4.8148	1.72
99a	-13.9843	121a	-4.6901	1.48
100a	-13.4555	124a	-4.2475	1.46

185 singlet∆E (eV): 8.43Osc. strength : 1.27E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-17.9828	105a	-8.5481	1.32
91a	-16.5649	108a	-7.6537	3.06
91a	-16.5649	109a	-7.0499	2.76
93a	-16.2625	109a	-7.0499	4.06
94a	-16.0192	110a	-6.8943	1.58
98a	-14.7517	114a	-5.5303	1.39
98a	-14.7517	115a	-5.4126	1.19
99a	-13.9843	118a	-4.8148	1.75
99a	-13.9843	120a	-4.7325	3.28
100a	-13.4555	124a	-4.2475	1.01

Warning: Σc²_i < 50 %

186 singlet∆E (eV): 8.43Osc. strength : 1.53E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-17.9828	105a	-8.5481	1.13
95a	-15.9546	111a	-6.6084	3.93
99a	-13.9843	119a	-4.7449	2.38
99a	-13.9843	121a	-4.6901	1.75
102a	-13.0280	126a	-3.9435	1.75
103a	-12.9494	120a	-4.7325	1.47
103a	-12.9494	122a	-4.5951	1.15
103a	-12.9494	125a	-3.9894	44.04
103a	-12.9494	126a	-3.9435	1
103a	-12.9494	127a	-3.9151	4.29

187 singlet∆E (eV): 8.44Osc. strength : 4.77E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-16.2625	109a	-7.0499	1.29
94a	-16.0192	110a	-6.8943	6.38
94a	-16.0192	111a	-6.6084	3.01
95a	-15.9546	111a	-6.6084	12.59
99a	-13.9843	119a	-4.7449	15.46
99a	-13.9843	121a	-4.6901	1.41
100a	-13.4555	123a	-4.3753	3.43
100a	-13.4555	124a	-4.2475	25.68
101a	-13.2575	125a	-3.9894	1.72
101a	-13.2575	126a	-3.9435	1.23

188 singlet∆E (eV): 8.46Osc. strength : 3.48E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-17.8563	105a	-8.5481	3.75
93a	-16.2625	109a	-7.0499	1.27
94a	-16.0192	110a	-6.8943	1.47
96a	-15.4118	112a	-6.0813	4.51
97a	-14.9978	113a	-5.7804	2.25
97a	-14.9978	115a	-5.4126	2.53
98a	-14.7517	112a	-6.0813	1.72
98a	-14.7517	115a	-5.4126	30.32
98a	-14.7517	117a	-5.0926	1.35
98a	-14.7517	120a	-4.7325	1.66

189 singlet∆E (eV): 8.46Osc. strength : 3.09E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-17.8563	105a	-8.5481	3.21
94a	-16.0192	110a	-6.8943	1.39
96a	-15.4118	112a	-6.0813	1.28
98a	-14.7517	115a	-5.4126	9.28
99a	-13.9843	119a	-4.7449	1.59
100a	-13.4555	124a	-4.2475	2.65
102a	-13.0280	125a	-3.9894	1.24
102a	-13.0280	127a	-3.9151	2.65
104a	-12.7809	125a	-3.9894	2.03
104a	-12.7809	127a	-3.9151	7.1

Warning: Σc²_i < 50 %

190 singlet∆E (eV): 8.47Osc. strength : 1.53E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-18.8571	105a	-8.5481	1.78
87a	-17.8563	105a	-8.5481	12.81
94a	-16.0192	109a	-7.0499	1.04
94a	-16.0192	110a	-6.8943	5.24
94a	-16.0192	111a	-6.6084	10.25
95a	-15.9546	111a	-6.6084	17.6
100a	-13.4555	124a	-4.2475	23.41
101a	-13.2575	127a	-3.9151	1.29
102a	-13.0280	125a	-3.9894	2.2
104a	-12.7809	128a	-3.7525	1.71

191 singlet∆E (eV): 8.47Osc. strength : 7.36E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-18.8571	105a	-8.5481	1.05
87a	-17.8563	105a	-8.5481	8.91
91a	-16.5649	108a	-7.6537	2.11
91a	-16.5649	109a	-7.0499	1.01
93a	-16.2625	109a	-7.0499	1.66
94a	-16.0192	111a	-6.6084	4.49
95a	-15.9546	110a	-6.8943	1.45
95a	-15.9546	111a	-6.6084	2.27
99a	-13.9843	119a	-4.7449	23.33
99a	-13.9843	120a	-4.7325	1.14

Warning: Σc²_i < 50 %

192 singlet∆E (eV): 8.48Osc. strength : 7.97E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-18.8571	105a	-8.5481	7.06
83a	-18.5715	105a	-8.5481	2.78
85a	-18.4317	105a	-8.5481	1.29
86a	-17.9828	105a	-8.5481	2.14
87a	-17.8563	105a	-8.5481	30.23
88a	-17.5069	106a	-8.1971	1.39
89a	-17.3819	106a	-8.1971	2.3
90a	-17.2058	105a	-8.5481	2.28
94a	-16.0192	110a	-6.8943	1.26
94a	-16.0192	111a	-6.6084	2.61

193 singlet∆E (eV): 8.49Osc. strength : 7.22E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-16.0192	111a	-6.6084	4.57
95a	-15.9546	111a	-6.6084	4.61
99a	-13.9843	118a	-4.8148	1.56
99a	-13.9843	119a	-4.7449	10.55
99a	-13.9843	121a	-4.6901	1.83
100a	-13.4555	124a	-4.2475	2.85
100a	-13.4555	125a	-3.9894	5.37
100a	-13.4555	126a	-3.9435	1.05
101a	-13.2575	125a	-3.9894	4.85
102a	-13.0280	125a	-3.9894	19.6

194 singlet∆E (eV): 8.52Osc. strength : 1.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-17.9828	105a	-8.5481	6.97
87a	-17.8563	105a	-8.5481	1.02
93a	-16.2625	110a	-6.8943	1.1
93a	-16.2625	111a	-6.6084	1.17
94a	-16.0192	111a	-6.6084	6.34
96a	-15.4118	112a	-6.0813	16.23
97a	-14.9978	112a	-6.0813	1.73
101a	-13.2575	127a	-3.9151	1.05
103a	-12.9494	123a	-4.3753	1.37
103a	-12.9494	125a	-3.9894	4.07

Warning: Σc²_i < 50 %

195 singlet∆E (eV): 8.53Osc. strength : 3.30E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-16.2625	109a	-7.0499	2.12
93a	-16.2625	110a	-6.8943	1.17
93a	-16.2625	111a	-6.6084	1.23
94a	-16.0192	111a	-6.6084	1.1
96a	-15.4118	112a	-6.0813	41.66
96a	-15.4118	116a	-5.1865	1.17
97a	-14.9978	112a	-6.0813	4.02
97a	-14.9978	113a	-5.7804	1.09
97a	-14.9978	116a	-5.1865	2.51
98a	-14.7517	115a	-5.4126	1.93

196 singlet∆E (eV): 8.54Osc. strength : 6.36E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-16.0192	111a	-6.6084	44.01
95a	-15.9546	111a	-6.6084	7.14
96a	-15.4118	112a	-6.0813	3.99
97a	-14.9978	116a	-5.1865	1.06
98a	-14.7517	115a	-5.4126	2.25
99a	-13.9843	119a	-4.7449	11.6
100a	-13.4555	124a	-4.2475	4.21
100a	-13.4555	125a	-3.9894	1.92
102a	-13.0280	125a	-3.9894	1.96
103a	-12.9494	126a	-3.9435	2.18

197 singlet∆E (eV): 8.54Osc. strength : 2.66E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-17.9828	105a	-8.5481	4.07
87a	-17.8563	105a	-8.5481	2.41
93a	-16.2625	109a	-7.0499	1.76
93a	-16.2625	110a	-6.8943	2.83
93a	-16.2625	111a	-6.6084	2.46
95a	-15.9546	111a	-6.6084	3.43
96a	-15.4118	113a	-5.7804	3.25
96a	-15.4118	115a	-5.4126	2.55
96a	-15.4118	116a	-5.1865	2.54
97a	-14.9978	113a	-5.7804	21.39

Warning: Σc²_i < 50 %

198 singlet∆E (eV): 8.55Osc. strength : 2.87E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
104a	-12.7809	126a	-3.9435	6.23
104a	-12.7809	129a	-3.6064	70.11
104a	-12.7809	130a	-3.5648	7.04
104a	-12.7809	135a	-3.1731	1.28

199 singlet∆E (eV): 8.56Osc. strength : 2.58E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-18.4863	106a	-8.1971	1.11
86a	-17.9828	105a	-8.5481	10.08
86a	-17.9828	106a	-8.1971	4.19
87a	-17.8563	105a	-8.5481	1.03
89a	-17.3819	106a	-8.1971	8.37
95a	-15.9546	111a	-6.6084	1.01
96a	-15.4118	112a	-6.0813	3.49
99a	-13.9843	119a	-4.7449	3.91
99a	-13.9843	120a	-4.7325	16.12
99a	-13.9843	121a	-4.6901	22.63

200 singlet∆E (eV): 8.56Osc. strength : 2.06E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-17.9828	105a	-8.5481	3.14
86a	-17.9828	106a	-8.1971	1.44
89a	-17.3819	106a	-8.1971	2.83
96a	-15.4118	113a	-5.7804	1.6
96a	-15.4118	115a	-5.4126	1.17
97a	-14.9978	113a	-5.7804	5.65
97a	-14.9978	116a	-5.1865	2.95
98a	-14.7517	116a	-5.1865	2.95
99a	-13.9843	120a	-4.7325	1.23
99a	-13.9843	121a	-4.6901	1.52

Warning: Σc²_i < 50 %

Final results


Total Energy	-2314.23056164	Eh
Final Single Point Energy	-2314.16663137
Nuclear Repulsion	2929.58284307	Eh

Report data

This HTML file

Title:	/Principal_dataset/3g 3g-f-cation__TDDFT
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328761
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C15H15ClN6O2S2
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