/Principal_dataset/3k 3k-f-cation_water_

JOB |

Atomic coordinates [Å]

38
/Principal_dataset/3k 3k-f-cation_water__TDDFT
S	3.580665	-1.947452	-4.265306
S	-5.555685	0.572589	-1.123370
H	0.060789	0.420145	4.487822
N	0.323826	-3.895970	-1.019376
N	-0.914140	1.524525	0.429082
O	1.209955	0.802128	-0.998349
O	-2.188131	-2.949730	-0.694189
C	-0.113664	-1.393950	0.409629
C	1.842346	0.133780	3.164118
C	1.845866	-0.412548	1.844504
C	0.558758	0.111496	3.582872
C	0.561562	-0.727406	1.561394
O	-0.241324	-0.417349	2.615381
C	-1.444864	-0.812398	0.001639
C	-2.413838	-1.752219	-0.514428
C	-1.821694	0.480237	0.036861
N	-3.649385	-1.246339	-0.821800
N	-3.060576	0.895579	-0.311050
C	-4.040838	0.052375	-0.736738
N	1.837375	-2.821367	-2.478275
C	2.536104	-1.775533	-3.003506
C	1.013182	-2.695115	-1.416419
N	2.277146	-0.585880	-2.400110
C	0.796534	-1.526566	-0.779301
C	1.413252	-0.356879	-1.358924
H	0.378278	-4.631472	-1.729811
H	-0.698707	-3.651591	-0.854656
H	0.031176	1.315348	-0.019068
H	-1.223459	2.446609	0.103432
H	-0.362214	-2.397516	0.768949
H	2.691412	0.499966	3.719958
H	2.699415	-0.546312	1.198346
H	2.732738	0.232787	-2.790149
H	1.961628	-3.727484	-2.918838
H	-3.298791	1.880560	-0.248138
H	-4.337197	-1.911940	-1.158238
H	-0.813469	1.572395	1.450482
H	0.714669	-4.276144	-0.147901

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	C21	1.647059
S2	C19	1.647686
H3	C11	1.078041
N4	H26	1.024034
N4	H38	1.027988
N4	C22	1.440454
N4	H27	1.064156
N5	C16	1.438064
N5	H37	1.027465
N5	H29	1.025653
N5	H28	1.066872
O6	C25	1.230708
O7	C15	1.231783
C8	C14	1.508891
C8	H30	1.094547
C8	C24	1.503197
C8	C12	1.492238
C9	C10	1.428239
C9	H31	1.078871
C9	C11	1.350352
C10	H32	1.078869
C10	C12	1.352303
C11	O13	1.362295
C12	O13	1.360753
C14	C15	1.445164
C14	C16	1.346903
C15	N17	1.370025
C16	N18	1.352176
N17	C19	1.359091
N17	H36	1.014545
N18	C19	1.361292
N18	H35	1.015328
N20	C21	1.363033
N20	H34	1.015176
N20	C22	1.350101
C21	N23	1.358830
C22	C24	1.348467
N23	C25	1.372160
N23	H33	1.014845
C24	C25	1.443770

Solvation input


CPCM Dielectric	-0.38284354Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
H	1.2000
N	1.8900
O	1.5200
C	1.8500

Total SCF energy

	Value	Units
Total Energy	-1852.85979325	Eh
Nuclear Repulsion	2464.83340485	Eh
Electronic Energy	-4317.69319809	Eh
One Electron Energy	-7388.91024389	Eh
Two Electron Energy	3071.21704580	Eh
Potential Energy	-3698.70225277	Eh
Kinetic Energy	1845.84245952	Eh
Virial Ratio	2.00380170

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	4.76483	-3.82084	0.94399
y	-0.81401	-0.78209	-1.59610
z	9.60069	-7.36153	2.23916
μ [Debye]			7.38981

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root	Spin	Total energy (au)	∆E (eV)	∆E (cm-1)	nm	osc. strength	Transition dipole moment
Root	Spin	Total energy (au)	∆E (eV)	∆E (cm-1)	nm	osc. strength	x	y	z	Total
GS	Singlet	-68.092308	0.00	0	0.0000
1	singlet	-67.957446	3.67	29599	337.855	9.56E-03	2.94E-01	-1.31E-01	4.75E-02	3.26E-01
2	singlet	-67.955502	3.72	30025	333.055	3.05E-03	-1.49E-01	8.14E-02	-6.71E-02	1.82E-01
3	singlet	-67.955247	3.73	30081	332.436	1.31E-03	1.03E-01	-4.57E-02	4.00E-02	1.19E-01
4	singlet	-67.947056	3.95	31879	313.689	1.12E-02	-2.73E-01	1.98E-01	-3.60E-02	3.40E-01
5	singlet	-67.943628	4.05	32631	306.457	2.65E-01	-1.26	8.25E-01	6.21E-01	1.63
6	singlet	-67.937933	4.20	33881	295.152	1.38E-02	-1.55E-01	8.85E-02	-3.20E-01	3.67E-01
7	singlet	-67.937323	4.22	34015	293.990	1.08E-03	-6.97E-02	5.29E-04	-7.48E-02	1.02E-01
8	singlet	-67.936993	4.23	34088	293.364	2.39E-04	-3.55E-02	-9.20E-04	3.24E-02	4.81E-02
9	singlet	-67.930025	4.42	35617	280.770	7.67E-03	1.50E-01	-5.93E-03	2.19E-01	2.66E-01
10	singlet	-67.928392	4.46	35975	277.972	1.49E-02	-3.43E-01	-2.89E-02	-1.32E-01	3.69E-01
11	singlet	-67.925882	4.53	36526	273.779	1.14E-01	9.83E-01	-8.81E-02	-2.38E-01	1.01
12	singlet	-67.925817	4.53	36540	273.673	3.04E-03	-1.65E-01	-5.15E-03	-2.08E-03	1.65E-01
13	singlet	-67.924181	4.57	36900	271.009	4.83E-04	-3.24E-02	-2.39E-02	5.18E-02	6.57E-02
14	singlet	-67.923770	4.59	36990	270.349	6.64E-02	-6.94E-01	1.37E-01	-3.00E-01	7.68E-01
15	singlet	-67.914559	4.84	39011	256.340	5.41E-01	-1.90	4.01E-01	8.88E-01	2.13
16	singlet	-67.908085	5.01	40432	247.331	1.26E-01	5.29E-01	-1.74E-01	8.48E-01	1.01
17	singlet	-67.906360	5.06	40811	245.036	1.66E-03	4.00E-02	2.34E-02	-1.06E-01	1.15E-01
18	singlet	-67.904091	5.12	41309	242.082	2.45E-02	1.73E-01	-2.67E-02	4.06E-01	4.42E-01
19	singlet	-67.903431	5.14	41454	241.236	3.40E-01	3.42E-01	-9.62E-02	-1.60	1.64
20	singlet	-67.901742	5.19	41824	239.099	3.01E-01	-1.41	5.47E-01	-2.90E-01	1.54
21	singlet	-67.897352	5.30	42788	233.714	2.96E-03	-1.43E-01	-3.91E-02	-2.49E-02	1.51E-01
22	singlet	-67.889846	5.51	44435	225.050	7.87E-03	-1.31E-01	-1.96E-01	5.17E-02	2.41E-01
23	singlet	-67.888390	5.55	44755	223.442	7.29E-05	-5.12E-03	2.06E-02	-9.19E-03	2.32E-02
24	singlet	-67.887456	5.57	44960	222.424	1.07E-03	1.90E-02	2.32E-02	-8.34E-02	8.87E-02
25	singlet	-67.885225	5.63	45449	220.028	2.02E-02	-9.66E-02	-1.78E-01	-3.24E-01	3.83E-01
26	singlet	-67.884224	5.66	45669	218.969	6.65E-03	-3.04E-02	1.26E-01	1.75E-01	2.19E-01
27	singlet	-67.883949	5.67	45729	218.680	7.76E-03	-4.86E-02	-1.68E-01	-1.58E-01	2.36E-01
28	singlet	-67.878189	5.83	46993	212.798	1.65E-02	1.15E-01	-8.50E-02	3.08E-01	3.40E-01
29	singlet	-67.875326	5.90	47622	209.990	2.13E-02	3.29E-01	-7.44E-02	-1.81E-01	3.83E-01
30	singlet	-67.874751	5.92	47748	209.435	1.07E-02	-3.33E-02	2.70E-01	-7.30E-03	2.72E-01
31	singlet	-67.874332	5.93	47840	209.032	3.30E-02	2.30E-01	3.90E-01	1.48E-01	4.77E-01
32	singlet	-67.873996	5.94	47914	208.710	5.66E-02	2.65E-01	5.35E-01	-1.77E-01	6.24E-01
33	singlet	-67.871620	6.01	48435	206.463	4.66E-02	1.62E-01	8.68E-02	5.32E-01	5.63E-01
34	singlet	-67.869336	6.07	48937	204.348	2.50E-02	-1.76E-01	3.66E-01	-5.34E-02	4.10E-01
35	singlet	-67.868653	6.09	49086	203.725	3.88E-02	-2.52E-02	-3.15E-01	-4.00E-01	5.10E-01
36	singlet	-67.867880	6.11	49256	203.022	6.49E-02	2.16E-01	2.50E-01	5.69E-01	6.58E-01
37	singlet	-67.866797	6.14	49494	202.047	3.39E-02	-3.40E-01	3.16E-01	9.77E-02	4.75E-01
38	singlet	-67.864976	6.19	49893	200.429	1.48E-02	1.82E-01	-2.06E-01	-1.49E-01	3.13E-01
39	singlet	-67.864782	6.19	49936	200.258	5.18E-02	2.25E-01	-3.37E-01	-4.20E-01	5.84E-01
40	singlet	-67.863440	6.23	50231	199.084	5.19E-02	1.43E-01	5.50E-02	5.62E-01	5.83E-01
41	singlet	-67.861007	6.29	50765	196.990	5.55E-02	1.09E-01	-5.24E-01	-2.71E-01	6.00E-01
42	singlet	-67.860543	6.31	50866	196.595	6.78E-03	-1.82E-01	-8.32E-02	-6.08E-02	2.09E-01
43	singlet	-67.859638	6.33	51065	195.831	1.44E-01	3.10E-01	-9.12E-01	-1.29E-02	9.63E-01
44	singlet	-67.859367	6.34	51124	195.604	5.29E-02	-1.11E-01	3.94E-01	4.16E-01	5.83E-01
45	singlet	-67.857335	6.39	51570	193.911	1.28E-02	9.69E-02	-2.36E-01	-1.30E-01	2.86E-01
46	singlet	-67.856688	6.41	51712	193.379	5.98E-03	1.94E-01	-5.27E-03	8.88E-03	1.95E-01
47	singlet	-67.856250	6.42	51809	193.020	2.28E-02	-1.90E-01	3.28E-01	2.70E-02	3.80E-01
48	singlet	-67.855983	6.43	51867	192.802	3.96E-02	2.10E-04	-4.60E-01	-1.98E-01	5.01E-01
49	singlet	-67.855352	6.45	52006	192.289	1.40E-02	-2.37E-01	-1.06E-01	-1.44E-01	2.97E-01
50	singlet	-67.854849	6.46	52116	191.881	2.94E-02	4.97E-02	8.81E-02	4.19E-01	4.31E-01
51	singlet	-67.853750	6.49	52357	190.997	1.47E-01	8.86E-02	-9.37E-01	-2.07E-01	9.64E-01
52	singlet	-67.853188	6.51	52481	190.548	1.07E-02	-4.08E-02	6.01E-02	2.49E-01	2.59E-01
53	singlet	-67.852911	6.51	52541	190.328	4.55E-02	-4.08E-02	-4.47E-01	-2.88E-01	5.34E-01
54	singlet	-67.852255	6.53	52685	189.808	9.61E-02	-1.23E-01	7.51E-01	1.42E-01	7.74E-01
55	singlet	-67.852056	6.54	52729	189.651	9.67E-02	1.63E-01	-4.32E-01	-6.24E-01	7.77E-01
56	singlet	-67.851634	6.55	52822	189.318	1.89E-02	-1.29E-01	3.01E-01	-1.01E-01	3.43E-01
57	singlet	-67.848690	6.63	53468	187.031	4.17E-02	-1.26E-01	4.44E-01	2.08E-01	5.07E-01
58	singlet	-67.848642	6.63	53478	186.993	3.23E-02	-8.90E-02	4.00E-01	1.76E-01	4.46E-01
59	singlet	-67.848373	6.64	53537	186.787	5.49E-02	1.48E-01	-5.58E-01	-6.59E-02	5.81E-01
60	singlet	-67.846829	6.68	53876	185.613	1.87E-02	-2.51E-01	7.91E-03	2.25E-01	3.38E-01
61	singlet	-67.845903	6.70	54080	184.915	1.58E-03	5.58E-02	2.78E-02	-7.60E-02	9.83E-02
62	singlet	-67.845753	6.71	54112	184.802	1.54E-02	-1.73E-01	2.52E-01	9.75E-03	3.06E-01
63	singlet	-67.845318	6.72	54208	184.477	9.16E-04	4.25E-02	-1.49E-02	-5.94E-02	7.45E-02
64	singlet	-67.845078	6.73	54260	184.298	1.16E-02	-6.00E-02	2.33E-01	-1.12E-01	2.65E-01
65	singlet	-67.843492	6.77	54609	183.123	1.57E-02	1.53E-01	-1.80E-02	2.66E-01	3.08E-01
66	singlet	-67.842536	6.80	54818	182.422	1.45E-03	-4.12E-03	2.13E-03	9.33E-02	9.34E-02
67	singlet	-67.841568	6.82	55031	181.718	2.43E-03	-6.36E-02	1.00E-01	-1.88E-02	1.20E-01
68	singlet	-67.841453	6.83	55056	181.635	4.92E-03	-3.31E-02	1.55E-01	6.52E-02	1.71E-01
69	singlet	-67.841101	6.84	55133	181.380	6.22E-03	-1.74E-01	-2.11E-02	7.82E-02	1.92E-01
70	singlet	-67.840317	6.86	55305	180.816	4.85E-03	-1.39E-01	8.83E-02	-3.98E-02	1.69E-01
71	singlet	-67.839613	6.88	55460	180.312	4.73E-03	1.09E-01	-7.18E-02	1.05E-01	1.67E-01
72	singlet	-67.838382	6.91	55730	179.438	1.28E-02	-1.14E-01	2.03E-01	1.47E-01	2.75E-01
73	singlet	-67.835563	6.99	56349	177.468	7.87E-04	-6.63E-02	9.88E-03	-1.02E-02	6.78E-02
74	singlet	-67.834904	7.00	56493	177.014	7.18E-04	6.23E-02	1.46E-02	9.36E-03	6.46E-02
75	singlet	-67.833845	7.03	56726	176.288	5.20E-03	7.41E-02	-8.32E-02	1.33E-01	1.73E-01
76	singlet	-67.833604	7.04	56779	176.124	1.61E-02	2.24E-01	-1.86E-01	-9.03E-02	3.05E-01
77	singlet	-67.832730	7.06	56971	175.531	6.00E-03	1.61E-02	-9.46E-02	-1.59E-01	1.86E-01
78	singlet	-67.832324	7.07	57060	175.257	9.88E-04	6.40E-02	1.99E-02	-3.47E-02	7.54E-02
79	singlet	-67.832043	7.08	57121	175.067	2.79E-03	1.23E-01	-2.86E-02	-1.15E-02	1.26E-01
80	singlet	-67.831294	7.10	57286	174.565	2.58E-03	2.71E-02	-1.04E-01	-5.64E-02	1.21E-01
81	singlet	-67.830487	7.12	57463	174.027	3.44E-03	2.93E-02	-1.20E-01	-6.59E-02	1.40E-01
82	singlet	-67.830158	7.13	57535	173.809	6.87E-03	-1.21E-01	-1.54E-01	-2.27E-02	1.98E-01
83	singlet	-67.829058	7.16	57777	173.082	1.39E-03	2.99E-02	-7.41E-02	3.93E-02	8.91E-02
84	singlet	-67.828890	7.17	57813	172.973	3.89E-04	8.80E-03	9.16E-03	-4.53E-02	4.71E-02
85	singlet	-67.828087	7.19	57990	172.446	6.69E-03	1.89E-01	-3.05E-02	3.55E-02	1.94E-01
86	singlet	-67.827072	7.22	58212	171.787	5.69E-03	7.36E-02	3.52E-02	1.59E-01	1.79E-01
87	singlet	-67.826443	7.23	58350	171.380	1.79E-02	-5.34E-02	4.71E-02	-3.10E-01	3.18E-01
88	singlet	-67.826157	7.24	58413	171.196	1.00E-02	-9.64E-02	-1.69E-01	1.36E-01	2.37E-01
89	singlet	-67.825853	7.25	58480	171.001	1.45E-02	6.86E-02	-1.89E-01	2.03E-01	2.86E-01
90	singlet	-67.825609	7.26	58533	170.844	7.05E-03	-9.76E-02	1.72E-01	-2.03E-02	1.99E-01
91	singlet	-67.824878	7.28	58694	170.377	8.32E-03	-7.67E-02	-4.18E-02	1.97E-01	2.16E-01
92	singlet	-67.824500	7.29	58777	170.136	9.78E-03	2.20E-01	-6.60E-02	-4.13E-02	2.34E-01
93	singlet	-67.824361	7.29	58807	170.049	5.80E-04	-3.91E-03	-4.23E-02	-3.79E-02	5.70E-02
94	singlet	-67.824186	7.30	58846	169.938	4.18E-03	-7.92E-02	-9.49E-02	-8.99E-02	1.52E-01
95	singlet	-67.823758	7.31	58940	169.667	3.14E-03	-1.26E-01	1.53E-02	3.55E-02	1.32E-01
96	singlet	-67.822826	7.33	59144	169.080	9.09E-03	1.69E-01	8.15E-02	-1.23E-01	2.25E-01
97	singlet	-67.821619	7.37	59409	168.326	1.17E-02	-1.84E-01	1.49E-01	9.34E-02	2.54E-01
98	singlet	-67.820994	7.38	59546	167.938	3.38E-03	-6.76E-02	-7.91E-02	8.88E-02	1.36E-01
99	singlet	-67.819747	7.42	59820	167.170	1.12E-01	-1.70E-01	-7.51E-01	-1.60E-01	7.87E-01
100	singlet	-67.819155	7.43	59950	166.808	3.62E-03	-1.28E-01	5.49E-02	-2.20E-02	1.41E-01
101	singlet	-67.818964	7.44	59992	166.691	1.75E-02	-7.69E-02	-2.86E-01	9.01E-02	3.10E-01
102	singlet	-67.818497	7.45	60094	166.406	1.16E-02	-1.77E-01	1.24E-01	-1.30E-01	2.52E-01
103	singlet	-67.817284	7.48	60361	165.673	4.98E-03	-1.30E-01	9.56E-02	3.25E-02	1.64E-01
104	singlet	-67.816834	7.50	60459	165.402	4.96E-04	3.83E-02	-3.12E-03	3.49E-02	5.19E-02
105	singlet	-67.816496	7.51	60534	165.199	1.05E-02	1.65E-01	-1.71E-01	-2.07E-02	2.39E-01
106	singlet	-67.814969	7.55	60869	164.290	8.31E-03	1.70E-01	9.85E-02	7.95E-02	2.12E-01
107	singlet	-67.814436	7.56	60986	163.975	1.70E-02	1.85E-01	2.32E-01	6.16E-02	3.03E-01
108	singlet	-67.814087	7.57	61062	163.769	2.93E-03	-1.13E-01	-4.80E-02	2.38E-02	1.25E-01
109	singlet	-67.813901	7.58	61103	163.660	4.44E-03	7.33E-02	-8.07E-02	-1.09E-01	1.54E-01
110	singlet	-67.813471	7.59	61197	163.407	2.80E-03	1.07E-01	-4.69E-02	3.80E-02	1.22E-01
111	singlet	-67.813056	7.60	61289	163.164	1.19E-03	4.70E-02	4.30E-03	6.46E-02	8.00E-02
112	singlet	-67.812698	7.61	61367	162.955	1.32E-02	-2.47E-01	8.29E-02	-5.10E-02	2.66E-01
113	singlet	-67.812479	7.61	61415	162.828	1.03E-03	-1.76E-02	-4.69E-02	-5.49E-02	7.44E-02
114	singlet	-67.812155	7.62	61486	162.640	5.67E-03	1.49E-01	4.44E-02	-7.68E-02	1.74E-01
115	singlet	-67.811893	7.63	61544	162.488	9.10E-03	4.01E-02	6.38E-03	2.16E-01	2.20E-01
116	singlet	-67.811672	7.64	61592	162.360	3.22E-03	1.24E-01	-1.49E-02	-4.03E-02	1.31E-01
117	singlet	-67.810995	7.65	61741	161.969	3.30E-02	-3.76E-01	4.69E-02	-1.78E-01	4.19E-01
118	singlet	-67.810806	7.66	61782	161.860	9.89E-03	5.85E-02	5.96E-03	-2.21E-01	2.29E-01
119	singlet	-67.810549	7.67	61839	161.713	9.60E-03	-1.31E-01	1.00E-01	1.54E-01	2.26E-01
120	singlet	-67.810339	7.67	61885	161.592	2.10E-02	-7.71E-02	2.21E-02	-3.24E-01	3.34E-01
121	singlet	-67.809852	7.69	61992	161.314	3.79E-03	-1.20E-01	3.45E-02	-6.58E-02	1.41E-01
122	singlet	-67.809416	7.70	62087	161.065	4.58E-03	-6.84E-02	5.14E-02	-1.30E-01	1.55E-01
123	singlet	-67.808737	7.72	62236	160.679	1.03E-02	-1.89E-01	1.08E-01	-8.39E-02	2.33E-01
124	singlet	-67.808453	7.72	62299	160.519	4.92E-03	9.35E-02	3.03E-02	-1.27E-01	1.61E-01
125	singlet	-67.808016	7.74	62395	160.272	4.45E-03	1.38E-01	6.53E-02	-9.67E-03	1.53E-01
126	singlet	-67.807334	7.75	62544	159.888	5.60E-02	4.22E-01	-9.02E-02	-3.28E-01	5.43E-01
127	singlet	-67.806945	7.77	62630	159.670	4.97E-03	-4.32E-02	-1.27E-01	9.01E-02	1.61E-01
128	singlet	-67.806144	7.79	62805	159.224	5.23E-03	7.74E-02	-2.41E-02	1.44E-01	1.65E-01
129	singlet	-67.805640	7.80	62916	158.943	1.59E-02	2.39E-01	8.98E-02	-1.34E-01	2.89E-01
130	singlet	-67.805112	7.81	63032	158.651	1.14E-01	7.49E-01	1.63E-01	-9.02E-02	7.72E-01
131	singlet	-67.804791	7.82	63102	158.474	8.26E-02	-6.17E-01	-2.05E-01	-8.72E-02	6.56E-01
132	singlet	-67.804610	7.83	63142	158.374	3.30E-03	2.16E-02	1.24E-01	-3.35E-02	1.31E-01
133	singlet	-67.804229	7.84	63226	158.165	3.45E-02	3.58E-01	2.24E-01	2.09E-02	4.23E-01
134	singlet	-67.803878	7.85	63303	157.972	1.51E-02	-1.88E-01	1.99E-01	-5.80E-02	2.80E-01
135	singlet	-67.803642	7.85	63355	157.843	1.95E-02	2.52E-01	-1.64E-02	1.93E-01	3.18E-01
136	singlet	-67.803518	7.86	63382	157.776	8.55E-03	3.18E-02	5.83E-02	-2.00E-01	2.10E-01
137	singlet	-67.802753	7.88	63550	157.358	2.55E-02	-1.32E-01	-1.54E-01	-3.01E-01	3.63E-01
138	singlet	-67.802304	7.89	63648	157.115	1.92E-02	-4.78E-02	-2.84E-01	-1.27E-01	3.15E-01
139	singlet	-67.801362	7.92	63855	156.607	5.78E-03	1.51E-02	-8.05E-02	1.52E-01	1.72E-01
140	singlet	-67.801243	7.92	63881	156.543	8.51E-03	-7.53E-02	1.94E-01	-1.62E-02	2.09E-01
141	singlet	-67.800758	7.93	63988	156.282	8.75E-03	1.96E-01	7.55E-03	8.09E-02	2.12E-01
142	singlet	-67.800745	7.93	63990	156.275	1.24E-02	1.83E-01	-1.74E-01	-1.37E-02	2.53E-01
143	singlet	-67.799832	7.96	64191	155.787	2.41E-02	-9.82E-02	-3.12E-01	-1.28E-01	3.51E-01
144	singlet	-67.799481	7.97	64268	155.600	2.12E-02	-2.44E-01	1.68E-01	-1.43E-01	3.29E-01
145	singlet	-67.799202	7.98	64329	155.452	1.89E-02	-2.65E-01	-1.19E-01	-1.09E-01	3.11E-01
146	singlet	-67.798642	7.99	64452	155.156	1.34E-01	-2.71E-01	7.29E-01	2.86E-01	8.29E-01
147	singlet	-67.798092	8.01	64573	154.866	1.11E-01	5.98E-01	-4.58E-01	-2.71E-02	7.54E-01
148	singlet	-67.797621	8.02	64676	154.618	3.53E-02	3.79E-01	1.66E-01	-9.04E-02	4.24E-01
149	singlet	-67.797545	8.02	64693	154.578	5.70E-03	9.72E-02	-1.08E-01	-8.77E-02	1.70E-01
150	singlet	-67.797269	8.03	64753	154.434	2.18E-02	-1.97E-01	2.46E-01	1.06E-01	3.33E-01
151	singlet	-67.796963	8.04	64820	154.274	1.32E-02	-2.02E-01	-1.55E-01	-4.91E-02	2.59E-01
152	singlet	-67.796588	8.05	64903	154.078	2.42E-02	2.08E-01	2.70E-01	8.07E-02	3.50E-01
153	singlet	-67.796148	8.06	64999	153.849	1.37E-02	2.59E-01	3.79E-02	3.61E-02	2.64E-01
154	singlet	-67.795656	8.07	65107	153.594	4.39E-02	-1.20E-02	4.12E-01	2.28E-01	4.71E-01
155	singlet	-67.795442	8.08	65154	153.483	1.14E-02	1.71E-01	1.55E-01	6.42E-02	2.40E-01
156	singlet	-67.794878	8.09	65278	153.192	7.99E-02	-4.83E-01	2.36E-01	3.37E-01	6.35E-01
157	singlet	-67.794607	8.10	65338	153.053	2.13E-02	1.18E-01	-3.02E-01	-4.48E-02	3.28E-01
158	singlet	-67.794292	8.11	65407	152.891	4.08E-02	-1.72E-01	-3.33E-01	-2.54E-01	4.53E-01
159	singlet	-67.794035	8.12	65463	152.759	4.18E-02	4.45E-01	-1.01E-01	3.98E-02	4.58E-01
160	singlet	-67.793615	8.13	65555	152.545	3.21E-03	5.70E-02	9.53E-02	6.16E-02	1.27E-01
161	singlet	-67.792843	8.15	65725	152.152	4.67E-02	-3.67E-01	3.11E-01	4.50E-02	4.83E-01
162	singlet	-67.792722	8.15	65751	152.090	6.32E-03	-8.50E-02	1.55E-01	-2.00E-02	1.77E-01
163	singlet	-67.792346	8.16	65834	151.899	1.93E-02	-1.95E-01	-1.25E-01	2.06E-01	3.10E-01
164	singlet	-67.792250	8.16	65855	151.850	1.40E-02	-2.44E-01	-5.46E-02	8.55E-02	2.64E-01
165	singlet	-67.791803	8.18	65953	151.625	8.89E-03	-6.91E-02	-1.98E-01	-8.13E-03	2.10E-01
166	singlet	-67.791554	8.18	66008	151.499	1.14E-02	-1.96E-01	5.11E-02	1.26E-01	2.38E-01
167	singlet	-67.791171	8.19	66092	151.306	1.08E-02	-2.30E-01	-1.83E-02	2.56E-02	2.32E-01
168	singlet	-67.791016	8.20	66126	151.229	8.95E-03	-1.17E-01	-1.63E-01	-6.25E-02	2.11E-01
169	singlet	-67.790742	8.21	66186	151.092	4.14E-03	-1.28E-01	2.54E-02	-5.87E-02	1.43E-01
170	singlet	-67.790649	8.21	66206	151.045	7.21E-03	2.86E-02	-1.33E-01	-1.31E-01	1.89E-01
171	singlet	-67.790305	8.22	66282	150.873	2.14E-02	7.34E-03	1.32E-01	-2.98E-01	3.26E-01
172	singlet	-67.789976	8.23	66354	150.708	6.55E-02	2.84E-01	-4.12E-01	-2.71E-01	5.70E-01
173	singlet	-67.789869	8.23	66378	150.655	2.02E-02	-1.04E-01	1.82E-01	2.37E-01	3.17E-01
174	singlet	-67.789386	8.24	66484	150.415	1.02E-02	-1.09E-01	-1.71E-01	9.64E-02	2.25E-01
175	singlet	-67.789058	8.25	66556	150.252	3.71E-02	1.07E-01	2.77E-01	3.08E-01	4.28E-01
176	singlet	-67.788723	8.26	66629	150.086	3.28E-02	2.91E-01	-2.66E-01	8.03E-02	4.02E-01
177	singlet	-67.788419	8.27	66696	149.936	1.32E-02	-2.47E-01	3.60E-02	-5.34E-02	2.56E-01
178	singlet	-67.787998	8.28	66788	149.729	1.53E-02	-4.48E-02	-2.01E-01	1.82E-01	2.75E-01
179	singlet	-67.787790	8.29	66834	149.627	1.17E-02	5.22E-02	-2.30E-01	4.55E-02	2.40E-01
180	singlet	-67.787490	8.29	66900	149.479	4.13E-02	-4.23E-01	1.32E-01	7.91E-02	4.51E-01
181	singlet	-67.787030	8.31	67001	149.254	2.02E-03	-1.20E-02	7.38E-02	6.59E-02	9.97E-02
182	singlet	-67.786512	8.32	67114	149.001	6.74E-02	-8.70E-02	5.65E-01	5.70E-02	5.75E-01
183	singlet	-67.785717	8.34	67289	148.615	3.80E-02	3.53E-01	-2.26E-01	-9.64E-02	4.31E-01
184	singlet	-67.785414	8.35	67355	148.468	1.09E-02	2.20E-01	-6.45E-02	-2.49E-02	2.31E-01
185	singlet	-67.785152	8.36	67413	148.342	7.29E-03	-9.52E-02	-1.05E-01	-1.24E-01	1.88E-01
186	singlet	-67.784914	8.36	67465	148.227	8.12E-02	4.40E-02	-6.07E-01	-1.57E-01	6.29E-01
187	singlet	-67.784367	8.38	67585	147.963	1.98E-02	2.15E-01	-2.19E-01	-4.49E-02	3.11E-01
188	singlet	-67.784025	8.39	67660	147.799	3.63E-02	2.92E-01	2.50E-01	1.69E-01	4.20E-01
189	singlet	-67.783428	8.40	67791	147.513	2.67E-02	-2.69E-01	-2.39E-01	-1.98E-02	3.60E-01
190	singlet	-67.782803	8.42	67928	147.215	1.71E-03	7.51E-02	-1.10E-02	-5.03E-02	9.11E-02
191	singlet	-67.782570	8.43	67979	147.105	2.45E-02	-3.20E-01	1.11E-01	6.03E-02	3.45E-01
192	singlet	-67.782445	8.43	68007	147.046	2.17E-02	1.61E-01	-1.11E-01	-2.57E-01	3.24E-01
193	singlet	-67.782171	8.44	68067	146.916	1.43E-02	-8.67E-02	-6.14E-02	2.41E-01	2.63E-01
194	singlet	-67.781714	8.45	68167	146.700	2.84E-03	8.95E-02	-5.11E-02	-5.55E-02	1.17E-01
195	singlet	-67.781574	8.46	68198	146.633	4.58E-03	1.31E-01	-6.82E-02	-9.87E-03	1.48E-01
196	singlet	-67.781386	8.46	68239	146.545	4.97E-03	-5.48E-02	-1.38E-02	1.44E-01	1.54E-01
197	singlet	-67.780776	8.48	68373	146.258	7.64E-03	1.54E-01	5.12E-02	-1.01E-01	1.91E-01
198	singlet	-67.780215	8.49	68496	145.995	1.91E-04	-7.17E-03	-2.51E-02	1.52E-02	3.03E-02
199	singlet	-67.779877	8.50	68570	145.837	5.89E-02	4.83E-01	-4.96E-02	2.17E-01	5.32E-01
200	singlet	-67.779538	8.51	68645	145.679	2.64E-03	9.08E-02	-3.06E-02	5.91E-02	1.12E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.67Osc. strength : 9.56E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-7.1648	94a	-2.2933	8.98
90a	-7.1648	95a	-1.9905	2.51
90a	-7.1648	96a	-1.6346	4.15
90a	-7.1648	97a	-1.5654	2.1
91a	-7.1415	94a	-2.2933	1.95
93a	-6.8126	94a	-2.2933	77.41

2 singlet∆E (eV): 3.72Osc. strength : 3.05E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-7.1648	94a	-2.2933	47.19
90a	-7.1648	95a	-1.9905	5.45
90a	-7.1648	96a	-1.6346	17.82
90a	-7.1648	97a	-1.5654	5.2
91a	-7.1415	95a	-1.9905	2.23
91a	-7.1415	97a	-1.5654	3.72
93a	-6.8126	94a	-2.2933	15.5

3 singlet∆E (eV): 3.73Osc. strength : 1.31E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-7.1648	95a	-1.9905	1.5
90a	-7.1648	97a	-1.5654	2.85
91a	-7.1415	94a	-2.2933	51.6
91a	-7.1415	95a	-1.9905	9.73
91a	-7.1415	96a	-1.6346	3.98
91a	-7.1415	97a	-1.5654	24.35
93a	-6.8126	94a	-2.2933	4.02

4 singlet∆E (eV): 3.95Osc. strength : 1.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.8126	95a	-1.9905	96.54

5 singlet∆E (eV): 4.05Osc. strength : 2.65E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3383	95a	-1.9905	5.92
92a	-7.0927	94a	-2.2933	85.78
92a	-7.0927	96a	-1.6346	2.41

6 singlet∆E (eV): 4.20Osc. strength : 1.38E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3383	94a	-2.2933	38.38
89a	-7.3383	96a	-1.6346	4.37
92a	-7.0927	95a	-1.9905	47.78
92a	-7.0927	97a	-1.5654	2.66
93a	-6.8126	96a	-1.6346	1.16

7 singlet∆E (eV): 4.22Osc. strength : 1.08E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-7.1648	94a	-2.2933	17.07
90a	-7.1648	95a	-1.9905	15.27
90a	-7.1648	96a	-1.6346	47.84
90a	-7.1648	97a	-1.5654	8.25
91a	-7.1415	94a	-2.2933	2.42
91a	-7.1415	96a	-1.6346	5.04
93a	-6.8126	96a	-1.6346	2.19

8 singlet∆E (eV): 4.23Osc. strength : 2.39E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-7.1648	94a	-2.2933	1.96
90a	-7.1648	96a	-1.6346	3.44
90a	-7.1648	97a	-1.5654	1.16
91a	-7.1415	94a	-2.2933	10.94
91a	-7.1415	95a	-1.9905	26.04
91a	-7.1415	96a	-1.6346	11.72
91a	-7.1415	97a	-1.5654	42.3

9 singlet∆E (eV): 4.42Osc. strength : 7.67E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3383	94a	-2.2933	50.57
92a	-7.0927	95a	-1.9905	44.77

10 singlet∆E (eV): 4.46Osc. strength : 1.49E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3383	95a	-1.9905	2.09
90a	-7.1648	96a	-1.6346	2.07
93a	-6.8126	96a	-1.6346	90.71

11 singlet∆E (eV): 4.53Osc. strength : 1.14E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3383	95a	-1.9905	66.23
89a	-7.3383	97a	-1.5654	1.17
90a	-7.1648	95a	-1.9905	1.16
91a	-7.1415	95a	-1.9905	4.74
92a	-7.0927	94a	-2.2933	7.78
92a	-7.0927	96a	-1.6346	5.08
93a	-6.8126	96a	-1.6346	1.27
93a	-6.8126	97a	-1.5654	7.37

12 singlet∆E (eV): 4.53Osc. strength : 3.04E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3383	95a	-1.9905	3.83
90a	-7.1648	94a	-2.2933	2.05
90a	-7.1648	95a	-1.9905	2.92
91a	-7.1415	94a	-2.2933	28.99
91a	-7.1415	95a	-1.9905	54.06
91a	-7.1415	96a	-1.6346	1.08
91a	-7.1415	97a	-1.5654	4.43

13 singlet∆E (eV): 4.57Osc. strength : 4.83E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3383	95a	-1.9905	2.39
90a	-7.1648	94a	-2.2933	20.6
90a	-7.1648	95a	-1.9905	69.72
90a	-7.1648	96a	-1.6346	2.05
91a	-7.1415	94a	-2.2933	1.45
91a	-7.1415	95a	-1.9905	2.07

14 singlet∆E (eV): 4.59Osc. strength : 6.64E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3383	95a	-1.9905	6.4
92a	-7.0927	97a	-1.5654	1.28
93a	-6.8126	96a	-1.6346	1.15
93a	-6.8126	97a	-1.5654	88.28

15 singlet∆E (eV): 4.84Osc. strength : 5.41E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3383	95a	-1.9905	8.55
92a	-7.0927	96a	-1.6346	79.62
92a	-7.0927	97a	-1.5654	4.48

16 singlet∆E (eV): 5.01Osc. strength : 1.26E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3383	96a	-1.6346	10.1
92a	-7.0927	96a	-1.6346	4.7
92a	-7.0927	97a	-1.5654	79.7

17 singlet∆E (eV): 5.06Osc. strength : 1.66E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-7.1648	96a	-1.6346	4.06
90a	-7.1648	97a	-1.5654	1.19
91a	-7.1415	96a	-1.6346	75.02
91a	-7.1415	97a	-1.5654	18.35

18 singlet∆E (eV): 5.12Osc. strength : 2.45E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3383	96a	-1.6346	3.36
90a	-7.1648	96a	-1.6346	16.17
90a	-7.1648	97a	-1.5654	73.55
91a	-7.1415	97a	-1.5654	3.77

19 singlet∆E (eV): 5.14Osc. strength : 3.40E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3383	94a	-2.2933	3.59
89a	-7.3383	96a	-1.6346	71.98
89a	-7.3383	97a	-1.5654	4.76
90a	-7.1648	97a	-1.5654	3.62
92a	-7.0927	95a	-1.9905	1.35
92a	-7.0927	97a	-1.5654	5.93

20 singlet∆E (eV): 5.19Osc. strength : 3.01E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-8.5893	94a	-2.2933	1.89
88a	-8.3926	94a	-2.2933	1.35
89a	-7.3383	94a	-2.2933	1.18
89a	-7.3383	96a	-1.6346	3.66
89a	-7.3383	97a	-1.5654	83.49
92a	-7.0927	96a	-1.6346	2.13

21 singlet∆E (eV): 5.30Osc. strength : 2.96E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-8.5893	94a	-2.2933	1.07
88a	-8.3926	94a	-2.2933	92.94
89a	-7.3383	97a	-1.5654	1.55

22 singlet∆E (eV): 5.51Osc. strength : 7.87E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-9.4015	95a	-1.9905	1.31
85a	-9.3140	94a	-2.2933	2.41
85a	-9.3140	95a	-1.9905	3.01
86a	-8.7509	95a	-1.9905	1.19
87a	-8.5893	94a	-2.2933	80.61
89a	-7.3383	97a	-1.5654	2.53

23 singlet∆E (eV): 5.55Osc. strength : 7.29E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-9.4015	94a	-2.2933	11.31
84a	-9.4015	95a	-1.9905	9.94
84a	-9.4015	96a	-1.6346	4.65
85a	-9.3140	94a	-2.2933	6.24
85a	-9.3140	95a	-1.9905	1.65
85a	-9.3140	96a	-1.6346	1.9
86a	-8.7509	94a	-2.2933	6.37
88a	-8.3926	94a	-2.2933	1.2
88a	-8.3926	95a	-1.9905	53.27

24 singlet∆E (eV): 5.57Osc. strength : 1.07E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-9.4015	94a	-2.2933	4.83
84a	-9.4015	95a	-1.9905	5.48
84a	-9.4015	97a	-1.5654	1.3
85a	-9.3140	94a	-2.2933	25.51
85a	-9.3140	95a	-1.9905	30.28
85a	-9.3140	96a	-1.6346	4.07
85a	-9.3140	97a	-1.5654	6.07
86a	-8.7509	94a	-2.2933	9.57
87a	-8.5893	94a	-2.2933	5.5
87a	-8.5893	95a	-1.9905	2.95

25 singlet∆E (eV): 5.63Osc. strength : 2.02E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-9.4015	94a	-2.2933	1.63
85a	-9.3140	94a	-2.2933	1.98
85a	-9.3140	95a	-1.9905	4.04
86a	-8.7509	94a	-2.2933	73.28
87a	-8.5893	94a	-2.2933	1.87
87a	-8.5893	95a	-1.9905	1.3
88a	-8.3926	95a	-1.9905	7.06

26 singlet∆E (eV): 5.66Osc. strength : 6.65E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-9.4015	94a	-2.2933	7.64
84a	-9.4015	95a	-1.9905	4.69
84a	-9.4015	96a	-1.6346	2.86
85a	-9.3140	94a	-2.2933	2.68
85a	-9.3140	95a	-1.9905	1.63
88a	-8.3926	95a	-1.9905	12.56
93a	-6.8126	98a	-0.3683	52.25
93a	-6.8126	99a	-0.1943	2.61
93a	-6.8126	100a	-0.0638	2.19
93a	-6.8126	102a	0.2103	5.33

27 singlet∆E (eV): 5.67Osc. strength : 7.76E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-9.4015	94a	-2.2933	14.37
84a	-9.4015	95a	-1.9905	7.57
84a	-9.4015	96a	-1.6346	5.46
85a	-9.3140	94a	-2.2933	3.44
85a	-9.3140	95a	-1.9905	4.36
85a	-9.3140	96a	-1.6346	1.15
86a	-8.7509	94a	-2.2933	1.69
88a	-8.3926	95a	-1.9905	24.65
93a	-6.8126	98a	-0.3683	27.22
93a	-6.8126	99a	-0.1943	1.9

28 singlet∆E (eV): 5.83Osc. strength : 1.65E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-10.4479	97a	-1.5654	1.03
86a	-8.7509	96a	-1.6346	1.36
87a	-8.5893	95a	-1.9905	83.92
87a	-8.5893	97a	-1.5654	1.81
88a	-8.3926	96a	-1.6346	1.32
93a	-6.8126	99a	-0.1943	1.27

29 singlet∆E (eV): 5.90Osc. strength : 2.13E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3383	100a	-0.0638	8.56
89a	-7.3383	101a	0.1769	1.34
92a	-7.0927	98a	-0.3683	74.89
92a	-7.0927	99a	-0.1943	2.32
92a	-7.0927	102a	0.2103	1.55
93a	-6.8126	99a	-0.1943	1.25
93a	-6.8126	100a	-0.0638	2.55
93a	-6.8126	102a	0.2103	3.8

30 singlet∆E (eV): 5.92Osc. strength : 1.07E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-9.3140	94a	-2.2933	1.16
86a	-8.7509	95a	-1.9905	70.22
86a	-8.7509	96a	-1.6346	1.05
86a	-8.7509	97a	-1.5654	2.23
87a	-8.5893	96a	-1.6346	5.29
87a	-8.5893	97a	-1.5654	1.83
88a	-8.3926	96a	-1.6346	10.92

31 singlet∆E (eV): 5.93Osc. strength : 3.30E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-7.1648	100a	-0.0638	3.86
90a	-7.1648	101a	0.1769	1.01
91a	-7.1415	98a	-0.3683	53.35
91a	-7.1415	100a	-0.0638	24.44
91a	-7.1415	101a	0.1769	2.55
91a	-7.1415	102a	0.2103	7.24
91a	-7.1415	103a	0.5099	1.23
91a	-7.1415	105a	0.6613	1.29

32 singlet∆E (eV): 5.94Osc. strength : 5.66E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.7509	95a	-1.9905	2.58
90a	-7.1648	98a	-0.3683	49.49
90a	-7.1648	99a	-0.1943	8.55
90a	-7.1648	100a	-0.0638	11.99
90a	-7.1648	101a	0.1769	7.57
90a	-7.1648	102a	0.2103	5.16
91a	-7.1415	100a	-0.0638	4.03
91a	-7.1415	101a	0.1769	1.11
93a	-6.8126	100a	-0.0638	3.73

33 singlet∆E (eV): 6.01Osc. strength : 4.66E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3383	98a	-0.3683	29.26
89a	-7.3383	99a	-0.1943	1.57
89a	-7.3383	102a	0.2103	1.69
90a	-7.1648	98a	-0.3683	1.12
92a	-7.0927	98a	-0.3683	1.61
92a	-7.0927	99a	-0.1943	4.22
92a	-7.0927	100a	-0.0638	20.82
92a	-7.0927	101a	0.1769	2.8
93a	-6.8126	99a	-0.1943	5.51
93a	-6.8126	100a	-0.0638	21.43

34 singlet∆E (eV): 6.07Osc. strength : 2.50E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3383	98a	-0.3683	9.61
90a	-7.1648	98a	-0.3683	1.19
92a	-7.0927	99a	-0.1943	1.2
92a	-7.0927	100a	-0.0638	10.18
93a	-6.8126	98a	-0.3683	3.03
93a	-6.8126	99a	-0.1943	2.47
93a	-6.8126	100a	-0.0638	49.06
93a	-6.8126	101a	0.1769	7.96
93a	-6.8126	102a	0.2103	4.6
93a	-6.8126	104a	0.5893	1.82

35 singlet∆E (eV): 6.09Osc. strength : 3.88E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-9.4015	94a	-2.2933	1.17
85a	-9.3140	94a	-2.2933	1.58
86a	-8.7509	95a	-1.9905	6.46
86a	-8.7509	96a	-1.6346	1.09
87a	-8.5893	96a	-1.6346	4.99
88a	-8.3926	96a	-1.6346	71.13
93a	-6.8126	99a	-0.1943	3.98

36 singlet∆E (eV): 6.11Osc. strength : 6.49E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.3926	96a	-1.6346	3.63
89a	-7.3383	98a	-0.3683	1.42
89a	-7.3383	99a	-0.1943	1.52
92a	-7.0927	99a	-0.1943	17.84
92a	-7.0927	100a	-0.0638	4.48
93a	-6.8126	98a	-0.3683	5.66
93a	-6.8126	99a	-0.1943	50.97
93a	-6.8126	100a	-0.0638	3.32

37 singlet∆E (eV): 6.14Osc. strength : 3.39E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-9.4015	94a	-2.2933	12.83
84a	-9.4015	95a	-1.9905	5.42
84a	-9.4015	97a	-1.5654	2.48
85a	-9.3140	94a	-2.2933	41.07
85a	-9.3140	95a	-1.9905	14.62
85a	-9.3140	96a	-1.6346	2.74
85a	-9.3140	97a	-1.5654	10.02
86a	-8.7509	96a	-1.6346	1.33
86a	-8.7509	97a	-1.5654	1.18
87a	-8.5893	96a	-1.6346	1.02

38 singlet∆E (eV): 6.19Osc. strength : 1.48E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-9.4015	94a	-2.2933	16.09
84a	-9.4015	95a	-1.9905	4.98
84a	-9.4015	96a	-1.6346	5.26
84a	-9.4015	97a	-1.5654	1.16
85a	-9.3140	94a	-2.2933	1.01
85a	-9.3140	95a	-1.9905	2.4
85a	-9.3140	96a	-1.6346	1.82
86a	-8.7509	96a	-1.6346	3.27
87a	-8.5893	96a	-1.6346	2.42
88a	-8.3926	96a	-1.6346	3.61

Warning: Σc²_i < 50 %

39 singlet∆E (eV): 6.19Osc. strength : 5.18E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-9.4015	94a	-2.2933	14.38
84a	-9.4015	95a	-1.9905	10.36
84a	-9.4015	96a	-1.6346	5.6
84a	-9.4015	97a	-1.5654	1.72
85a	-9.3140	94a	-2.2933	5.01
85a	-9.3140	95a	-1.9905	1.68
85a	-9.3140	96a	-1.6346	2.82
86a	-8.7509	96a	-1.6346	4.58
87a	-8.5893	96a	-1.6346	2.06
87a	-8.5893	97a	-1.5654	4.94

40 singlet∆E (eV): 6.23Osc. strength : 5.19E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-7.0927	98a	-0.3683	9.13
92a	-7.0927	99a	-0.1943	46.69
93a	-6.8126	98a	-0.3683	4.88
93a	-6.8126	99a	-0.1943	5
93a	-6.8126	101a	0.1769	1.89
93a	-6.8126	102a	0.2103	20.51
93a	-6.8126	103a	0.5099	1.85

41 singlet∆E (eV): 6.29Osc. strength : 5.55E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-9.4015	94a	-2.2933	4.11
84a	-9.4015	95a	-1.9905	2.22
85a	-9.3140	94a	-2.2933	1.16
86a	-8.7509	95a	-1.9905	1.5
86a	-8.7509	97a	-1.5654	2.13
87a	-8.5893	96a	-1.6346	61.5
87a	-8.5893	97a	-1.5654	18.3

42 singlet∆E (eV): 6.31Osc. strength : 6.78E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3383	98a	-0.3683	3.1
89a	-7.3383	99a	-0.1943	1.52
92a	-7.0927	99a	-0.1943	9.48
92a	-7.0927	100a	-0.0638	2.41
92a	-7.0927	102a	0.2103	1.14
93a	-6.8126	98a	-0.3683	1.91
93a	-6.8126	99a	-0.1943	9.86
93a	-6.8126	101a	0.1769	16.39
93a	-6.8126	102a	0.2103	43.65
93a	-6.8126	103a	0.5099	1.27

43 singlet∆E (eV): 6.33Osc. strength : 1.44E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-9.4015	94a	-2.2933	3.63
85a	-9.3140	94a	-2.2933	1.27
85a	-9.3140	95a	-1.9905	1.25
86a	-8.7509	95a	-1.9905	2.63
86a	-8.7509	96a	-1.6346	8.89
86a	-8.7509	97a	-1.5654	1.32
87a	-8.5893	95a	-1.9905	2.14
87a	-8.5893	96a	-1.6346	12.66
87a	-8.5893	97a	-1.5654	46.41
88a	-8.3926	97a	-1.5654	1.36

44 singlet∆E (eV): 6.34Osc. strength : 5.29E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-8.5893	96a	-1.6346	1.24
89a	-7.3383	98a	-0.3683	5.35
89a	-7.3383	99a	-0.1943	2.06
92a	-7.0927	99a	-0.1943	6.79
92a	-7.0927	100a	-0.0638	1.67
93a	-6.8126	99a	-0.1943	2.09
93a	-6.8126	100a	-0.0638	7.77
93a	-6.8126	101a	0.1769	57.28
93a	-6.8126	102a	0.2103	3.27
93a	-6.8126	106a	0.7107	3.02

45 singlet∆E (eV): 6.39Osc. strength : 1.28E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-9.3140	95a	-1.9905	1.07
86a	-8.7509	96a	-1.6346	10.41
87a	-8.5893	97a	-1.5654	7.77
90a	-7.1648	98a	-0.3683	22.29
90a	-7.1648	99a	-0.1943	32.21
90a	-7.1648	100a	-0.0638	1.2
90a	-7.1648	101a	0.1769	4.83
90a	-7.1648	102a	0.2103	1.51
91a	-7.1415	98a	-0.3683	2.31
91a	-7.1415	99a	-0.1943	7.86

46 singlet∆E (eV): 6.41Osc. strength : 5.98E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.7509	96a	-1.6346	3.26
89a	-7.3383	98a	-0.3683	1.12
90a	-7.1648	98a	-0.3683	2.64
90a	-7.1648	99a	-0.1943	4.6
91a	-7.1415	98a	-0.3683	12.97
91a	-7.1415	99a	-0.1943	55.46
91a	-7.1415	100a	-0.0638	9.96
91a	-7.1415	101a	0.1769	1.08
91a	-7.1415	102a	0.2103	1.34
91a	-7.1415	107a	0.8081	1.18

47 singlet∆E (eV): 6.42Osc. strength : 2.28E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-9.3140	95a	-1.9905	3.37
85a	-9.3140	97a	-1.5654	1.96
86a	-8.7509	96a	-1.6346	15.59
86a	-8.7509	97a	-1.5654	2.05
87a	-8.5893	97a	-1.5654	1.34
89a	-7.3383	99a	-0.1943	9.88
89a	-7.3383	100a	-0.0638	8.6
89a	-7.3383	101a	0.1769	2.57
90a	-7.1648	98a	-0.3683	1.46
90a	-7.1648	99a	-0.1943	2.64

Warning: Σc²_i < 50 %

48 singlet∆E (eV): 6.43Osc. strength : 3.96E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-9.4015	94a	-2.2933	1.06
84a	-9.4015	96a	-1.6346	1.09
85a	-9.3140	95a	-1.9905	3.88
85a	-9.3140	97a	-1.5654	1.82
86a	-8.7509	96a	-1.6346	20.85
86a	-8.7509	97a	-1.5654	4.87
87a	-8.5893	97a	-1.5654	3.91
89a	-7.3383	98a	-0.3683	7.59
89a	-7.3383	100a	-0.0638	5.12
90a	-7.1648	98a	-0.3683	3.71

49 singlet∆E (eV): 6.45Osc. strength : 1.40E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.7509	97a	-1.5654	1.12
89a	-7.3383	98a	-0.3683	1.54
89a	-7.3383	99a	-0.1943	1.84
90a	-7.1648	99a	-0.1943	2.08
90a	-7.1648	100a	-0.0638	1.64
91a	-7.1415	98a	-0.3683	21.5
91a	-7.1415	99a	-0.1943	29.51
91a	-7.1415	100a	-0.0638	20.69
91a	-7.1415	102a	0.2103	4.22
91a	-7.1415	105a	0.6613	2.43

50 singlet∆E (eV): 6.46Osc. strength : 2.94E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-9.4015	96a	-1.6346	1.12
85a	-9.3140	95a	-1.9905	1.42
86a	-8.7509	96a	-1.6346	2.8
86a	-8.7509	97a	-1.5654	1.37
89a	-7.3383	98a	-0.3683	33.52
89a	-7.3383	99a	-0.1943	6.4
89a	-7.3383	101a	0.1769	1.27
89a	-7.3383	104a	0.5893	1.02
90a	-7.1648	99a	-0.1943	2.47
91a	-7.1415	98a	-0.3683	2.59

51 singlet∆E (eV): 6.49Osc. strength : 1.47E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-9.4015	95a	-1.9905	15.63
84a	-9.4015	97a	-1.5654	2.6
85a	-9.3140	94a	-2.2933	2.43
85a	-9.3140	95a	-1.9905	4.42
85a	-9.3140	96a	-1.6346	7.59
85a	-9.3140	97a	-1.5654	9
86a	-8.7509	95a	-1.9905	2.03
86a	-8.7509	96a	-1.6346	2.84
86a	-8.7509	97a	-1.5654	30.69
89a	-7.3383	99a	-0.1943	2.41

52 singlet∆E (eV): 6.51Osc. strength : 1.07E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-9.4015	95a	-1.9905	3.87
84a	-9.4015	96a	-1.6346	27.77
85a	-9.3140	95a	-1.9905	15.52
85a	-9.3140	97a	-1.5654	24.79
86a	-8.7509	96a	-1.6346	10.7
86a	-8.7509	97a	-1.5654	7.23
87a	-8.5893	97a	-1.5654	1.1
89a	-7.3383	99a	-0.1943	3.44

53 singlet∆E (eV): 6.51Osc. strength : 4.55E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-9.4015	95a	-1.9905	9.24
84a	-9.4015	96a	-1.6346	4.35
84a	-9.4015	97a	-1.5654	1.92
85a	-9.3140	96a	-1.6346	4.99
89a	-7.3383	99a	-0.1943	15.37
89a	-7.3383	100a	-0.0638	2
90a	-7.1648	98a	-0.3683	7.04
90a	-7.1648	99a	-0.1943	13.06
90a	-7.1648	100a	-0.0638	16.42
90a	-7.1648	101a	0.1769	4.84

54 singlet∆E (eV): 6.53Osc. strength : 9.61E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-9.4015	95a	-1.9905	10.39
84a	-9.4015	96a	-1.6346	6.15
84a	-9.4015	97a	-1.5654	4.52
85a	-9.3140	96a	-1.6346	10.12
85a	-9.3140	97a	-1.5654	2.54
86a	-8.7509	95a	-1.9905	1.2
86a	-8.7509	96a	-1.6346	2.06
86a	-8.7509	97a	-1.5654	21.24
89a	-7.3383	99a	-0.1943	3.45
90a	-7.1648	98a	-0.3683	3.2

55 singlet∆E (eV): 6.54Osc. strength : 9.67E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-9.4015	95a	-1.9905	1.35
84a	-9.4015	97a	-1.5654	1.06
85a	-9.3140	96a	-1.6346	2.15
85a	-9.3140	97a	-1.5654	2.17
86a	-8.7509	97a	-1.5654	8.43
89a	-7.3383	99a	-0.1943	29.5
89a	-7.3383	100a	-0.0638	7.13
90a	-7.1648	98a	-0.3683	1.46
90a	-7.1648	99a	-0.1943	7.91
90a	-7.1648	100a	-0.0638	4.58

56 singlet∆E (eV): 6.55Osc. strength : 1.89E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.7509	97a	-1.5654	5.27
89a	-7.3383	98a	-0.3683	2.81
89a	-7.3383	99a	-0.1943	9.66
89a	-7.3383	102a	0.2103	5.23
89a	-7.3383	103a	0.5099	2.45
92a	-7.0927	100a	-0.0638	1.6
92a	-7.0927	101a	0.1769	41.98
93a	-6.8126	102a	0.2103	1.44
93a	-6.8126	103a	0.5099	13.76
93a	-6.8126	104a	0.5893	3.32

57 singlet∆E (eV): 6.63Osc. strength : 4.17E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.7509	96a	-1.6346	1.48
89a	-7.3383	100a	-0.0638	5.53
89a	-7.3383	101a	0.1769	1.68
90a	-7.1648	99a	-0.1943	1.47
90a	-7.1648	100a	-0.0638	18.96
90a	-7.1648	101a	0.1769	24.54
90a	-7.1648	102a	0.2103	2.93
90a	-7.1648	103a	0.5099	1.39
90a	-7.1648	105a	0.6613	1.57
90a	-7.1648	106a	0.7107	2.59

58 singlet∆E (eV): 6.63Osc. strength : 3.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3383	100a	-0.0638	10.11
90a	-7.1648	99a	-0.1943	1.65
90a	-7.1648	100a	-0.0638	5.36
90a	-7.1648	101a	0.1769	9.71
90a	-7.1648	102a	0.2103	2.72
90a	-7.1648	103a	0.5099	3.65
90a	-7.1648	106a	0.7107	1.3
91a	-7.1415	100a	-0.0638	5.8
91a	-7.1415	101a	0.1769	14.25
91a	-7.1415	102a	0.2103	2.63

59 singlet∆E (eV): 6.64Osc. strength : 5.49E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.7509	97a	-1.5654	1.33
89a	-7.3383	100a	-0.0638	6.35
89a	-7.3383	101a	0.1769	1.94
90a	-7.1648	100a	-0.0638	2.29
90a	-7.1648	101a	0.1769	4.81
91a	-7.1415	100a	-0.0638	6.6
91a	-7.1415	101a	0.1769	16.63
91a	-7.1415	102a	0.2103	7.31
91a	-7.1415	103a	0.5099	12.25
91a	-7.1415	107a	0.8081	10.67

60 singlet∆E (eV): 6.68Osc. strength : 1.87E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.3926	99a	-0.1943	1.16
89a	-7.3383	100a	-0.0638	11.11
89a	-7.3383	101a	0.1769	9.71
89a	-7.3383	103a	0.5099	2.47
92a	-7.0927	101a	0.1769	3.87
92a	-7.0927	102a	0.2103	17.66
92a	-7.0927	103a	0.5099	9.33
93a	-6.8126	103a	0.5099	1.65
93a	-6.8126	104a	0.5893	16.76
93a	-6.8126	105a	0.6613	2.55

61 singlet∆E (eV): 6.70Osc. strength : 1.58E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-7.1648	100a	-0.0638	5.15
90a	-7.1648	101a	0.1769	3.01
90a	-7.1648	102a	0.2103	3.01
90a	-7.1648	103a	0.5099	1.43
90a	-7.1648	105a	0.6613	1.8
90a	-7.1648	106a	0.7107	29.35
90a	-7.1648	108a	0.8442	42.74
91a	-7.1415	106a	0.7107	1.71
91a	-7.1415	108a	0.8442	2.35

62 singlet∆E (eV): 6.71Osc. strength : 1.54E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.3926	99a	-0.1943	2.6
90a	-7.1648	100a	-0.0638	1.66
92a	-7.0927	101a	0.1769	1.26
92a	-7.0927	102a	0.2103	1.86
93a	-6.8126	100a	-0.0638	3.61
93a	-6.8126	103a	0.5099	18.9
93a	-6.8126	104a	0.5893	28.95
93a	-6.8126	105a	0.6613	23.86
93a	-6.8126	107a	0.8081	2.36
93a	-6.8126	112a	1.1997	1.78

63 singlet∆E (eV): 6.72Osc. strength : 9.16E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3383	100a	-0.0638	3.79
89a	-7.3383	107a	0.8081	1.5
90a	-7.1648	107a	0.8081	2.95
91a	-7.1415	100a	-0.0638	2.37
91a	-7.1415	101a	0.1769	4.59
91a	-7.1415	102a	0.2103	8.72
91a	-7.1415	105a	0.6613	2.52
91a	-7.1415	107a	0.8081	50.5
91a	-7.1415	113a	1.3822	1.31
92a	-7.0927	102a	0.2103	2.64

64 singlet∆E (eV): 6.73Osc. strength : 1.16E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.3926	99a	-0.1943	2.39
89a	-7.3383	100a	-0.0638	13.88
89a	-7.3383	107a	0.8081	4.87
91a	-7.1415	100a	-0.0638	1.63
91a	-7.1415	101a	0.1769	1.58
91a	-7.1415	102a	0.2103	2.53
91a	-7.1415	107a	0.8081	11.71
92a	-7.0927	102a	0.2103	11.57
92a	-7.0927	103a	0.5099	1.59
92a	-7.0927	106a	0.7107	1.22

65 singlet∆E (eV): 6.77Osc. strength : 1.57E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3383	100a	-0.0638	1.37
89a	-7.3383	101a	0.1769	5.32
89a	-7.3383	102a	0.2103	5.83
89a	-7.3383	104a	0.5893	3.24
89a	-7.3383	106a	0.7107	6.48
89a	-7.3383	108a	0.8442	5.95
92a	-7.0927	100a	-0.0638	1.75
92a	-7.0927	103a	0.5099	13.3
92a	-7.0927	104a	0.5893	7.8
92a	-7.0927	106a	0.7107	13.03

66 singlet∆E (eV): 6.80Osc. strength : 1.45E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.3926	98a	-0.3683	1.77
88a	-8.3926	99a	-0.1943	4.84
89a	-7.3383	99a	-0.1943	1.1
89a	-7.3383	107a	0.8081	12.09
90a	-7.1648	102a	0.2103	1.82
92a	-7.0927	107a	0.8081	19.48
93a	-6.8126	103a	0.5099	5.25
93a	-6.8126	104a	0.5893	7.18
93a	-6.8126	105a	0.6613	12.56
93a	-6.8126	107a	0.8081	5.91

67 singlet∆E (eV): 6.82Osc. strength : 2.43E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3383	108a	0.8442	1.26
90a	-7.1648	100a	-0.0638	2.92
90a	-7.1648	101a	0.1769	13.43
90a	-7.1648	102a	0.2103	37.8
90a	-7.1648	103a	0.5099	3.45
90a	-7.1648	104a	0.5893	8.47
90a	-7.1648	105a	0.6613	4.04
90a	-7.1648	108a	0.8442	1.72
90a	-7.1648	112a	1.1997	1.34
91a	-7.1415	102a	0.2103	7.19

68 singlet∆E (eV): 6.83Osc. strength : 4.92E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3383	101a	0.1769	3.59
90a	-7.1648	102a	0.2103	5.74
91a	-7.1415	100a	-0.0638	4.51
91a	-7.1415	101a	0.1769	23.4
91a	-7.1415	102a	0.2103	32.33
91a	-7.1415	103a	0.5099	1.08
91a	-7.1415	105a	0.6613	7.84
91a	-7.1415	110a	0.9713	2.84
92a	-7.0927	101a	0.1769	1.18
92a	-7.0927	102a	0.2103	3.13

69 singlet∆E (eV): 6.84Osc. strength : 6.22E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3383	101a	0.1769	7.18
89a	-7.3383	105a	0.6613	1.62
89a	-7.3383	106a	0.7107	1.49
89a	-7.3383	107a	0.8081	2.09
89a	-7.3383	108a	0.8442	1.7
90a	-7.1648	102a	0.2103	3.04
91a	-7.1415	101a	0.1769	2.13
91a	-7.1415	102a	0.2103	2.65
92a	-7.0927	102a	0.2103	9.9
92a	-7.0927	106a	0.7107	1

Warning: Σc²_i < 50 %

70 singlet∆E (eV): 6.86Osc. strength : 4.85E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.3926	98a	-0.3683	1.79
88a	-8.3926	99a	-0.1943	5.54
89a	-7.3383	101a	0.1769	14.1
89a	-7.3383	105a	0.6613	1.19
89a	-7.3383	108a	0.8442	1.55
90a	-7.1648	102a	0.2103	1.81
91a	-7.1415	101a	0.1769	4.22
91a	-7.1415	102a	0.2103	1.3
92a	-7.0927	101a	0.1769	1.79
92a	-7.0927	102a	0.2103	4.62

Warning: Σc²_i < 50 %

71 singlet∆E (eV): 6.88Osc. strength : 4.73E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.3926	99a	-0.1943	1.41
89a	-7.3383	102a	0.2103	36.35
89a	-7.3383	104a	0.5893	2.15
89a	-7.3383	108a	0.8442	2.85
89a	-7.3383	110a	0.9713	1.06
90a	-7.1648	101a	0.1769	2.42
90a	-7.1648	102a	0.2103	1.89
92a	-7.0927	100a	-0.0638	1.04
92a	-7.0927	101a	0.1769	4.34
92a	-7.0927	103a	0.5099	1.47

72 singlet∆E (eV): 6.91Osc. strength : 1.28E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.3926	98a	-0.3683	2.88
88a	-8.3926	99a	-0.1943	9.4
89a	-7.3383	100a	-0.0638	1.55
89a	-7.3383	101a	0.1769	4.53
89a	-7.3383	102a	0.2103	5.4
91a	-7.1415	101a	0.1769	1.2
92a	-7.0927	101a	0.1769	1.43
92a	-7.0927	104a	0.5893	1.84
92a	-7.0927	106a	0.7107	1.29
93a	-6.8126	103a	0.5099	1.23

Warning: Σc²_i < 50 %

73 singlet∆E (eV): 6.99Osc. strength : 7.87E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-9.4015	96a	-1.6346	21.26
84a	-9.4015	97a	-1.5654	2.82
85a	-9.3140	96a	-1.6346	51.38
85a	-9.3140	97a	-1.5654	23

74 singlet∆E (eV): 7.00Osc. strength : 7.18E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3383	100a	-0.0638	4.84
89a	-7.3383	102a	0.2103	1.78
89a	-7.3383	103a	0.5099	1.11
89a	-7.3383	104a	0.5893	1.25
89a	-7.3383	108a	0.8442	2.43
92a	-7.0927	101a	0.1769	1.29
92a	-7.0927	102a	0.2103	1.64
92a	-7.0927	104a	0.5893	40.6
92a	-7.0927	105a	0.6613	9.61
92a	-7.0927	106a	0.7107	4.84

75 singlet∆E (eV): 7.03Osc. strength : 5.20E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3383	101a	0.1769	5.62
89a	-7.3383	103a	0.5099	1.28
90a	-7.1648	100a	-0.0638	1.8
90a	-7.1648	101a	0.1769	4.07
90a	-7.1648	102a	0.2103	3.24
90a	-7.1648	103a	0.5099	1.28
90a	-7.1648	104a	0.5893	13.77
90a	-7.1648	108a	0.8442	1.19
90a	-7.1648	110a	0.9713	1.81
91a	-7.1415	101a	0.1769	4.16

Warning: Σc²_i < 50 %

76 singlet∆E (eV): 7.04Osc. strength : 1.61E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-7.1648	102a	0.2103	4.6
90a	-7.1648	103a	0.5099	8.75
90a	-7.1648	104a	0.5893	21.58
90a	-7.1648	105a	0.6613	3.86
90a	-7.1648	108a	0.8442	1.41
90a	-7.1648	112a	1.1997	1.17
91a	-7.1415	100a	-0.0638	1.08
91a	-7.1415	101a	0.1769	10.75
91a	-7.1415	103a	0.5099	10.92
91a	-7.1415	105a	0.6613	10.13

77 singlet∆E (eV): 7.06Osc. strength : 6.00E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-9.4015	97a	-1.5654	1.5
89a	-7.3383	101a	0.1769	17.12
89a	-7.3383	103a	0.5099	2.75
89a	-7.3383	105a	0.6613	2.91
90a	-7.1648	101a	0.1769	1.94
90a	-7.1648	102a	0.2103	1.41
90a	-7.1648	104a	0.5893	5.08
91a	-7.1415	101a	0.1769	1.31
91a	-7.1415	103a	0.5099	7.06
91a	-7.1415	105a	0.6613	3.36

Warning: Σc²_i < 50 %

78 singlet∆E (eV): 7.07Osc. strength : 9.88E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-9.4015	96a	-1.6346	7.05
84a	-9.4015	97a	-1.5654	74.66
85a	-9.3140	96a	-1.6346	3.51
85a	-9.3140	97a	-1.5654	10.47
93a	-6.8126	110a	0.9713	1.19

79 singlet∆E (eV): 7.08Osc. strength : 2.79E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.3926	98a	-0.3683	2.47
88a	-8.3926	99a	-0.1943	4.08
89a	-7.3383	101a	0.1769	1.14
89a	-7.3383	103a	0.5099	1.68
89a	-7.3383	104a	0.5893	1.66
90a	-7.1648	103a	0.5099	1.2
90a	-7.1648	104a	0.5893	1.2
92a	-7.0927	103a	0.5099	10.74
92a	-7.0927	104a	0.5893	4.7
92a	-7.0927	110a	0.9713	2.39

Warning: Σc²_i < 50 %

80 singlet∆E (eV): 7.10Osc. strength : 2.58E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3383	101a	0.1769	7.53
89a	-7.3383	102a	0.2103	17.41
89a	-7.3383	103a	0.5099	3.96
89a	-7.3383	104a	0.5893	4.29
89a	-7.3383	105a	0.6613	3.19
89a	-7.3383	106a	0.7107	1.16
90a	-7.1648	104a	0.5893	1.27
92a	-7.0927	103a	0.5099	10.69
92a	-7.0927	105a	0.6613	16.04
92a	-7.0927	106a	0.7107	2.49

81 singlet∆E (eV): 7.12Osc. strength : 3.44E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-7.1648	104a	0.5893	1.14
91a	-7.1415	100a	-0.0638	1.41
91a	-7.1415	101a	0.1769	3.76
91a	-7.1415	102a	0.2103	2.27
91a	-7.1415	103a	0.5099	14.04
91a	-7.1415	104a	0.5893	18.19
91a	-7.1415	105a	0.6613	7.51
91a	-7.1415	106a	0.7107	4.65
91a	-7.1415	107a	0.8081	2.27
91a	-7.1415	109a	0.9488	4.33

82 singlet∆E (eV): 7.13Osc. strength : 6.87E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-7.1648	103a	0.5099	1.31
91a	-7.1415	101a	0.1769	1.77
91a	-7.1415	102a	0.2103	1.03
91a	-7.1415	103a	0.5099	7.66
91a	-7.1415	104a	0.5893	8.79
91a	-7.1415	105a	0.6613	2.84
91a	-7.1415	106a	0.7107	2.1
91a	-7.1415	109a	0.9488	1.44
92a	-7.0927	103a	0.5099	4.72
92a	-7.0927	104a	0.5893	1.1

Warning: Σc²_i < 50 %

83 singlet∆E (eV): 7.16Osc. strength : 1.39E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-7.1648	100a	-0.0638	1.31
90a	-7.1648	101a	0.1769	3.53
90a	-7.1648	102a	0.2103	2
90a	-7.1648	103a	0.5099	31.76
90a	-7.1648	104a	0.5893	4.49
90a	-7.1648	105a	0.6613	18.72
90a	-7.1648	106a	0.7107	2
90a	-7.1648	107a	0.8081	1.46
90a	-7.1648	110a	0.9713	7.12
91a	-7.1415	105a	0.6613	1.38

84 singlet∆E (eV): 7.17Osc. strength : 3.89E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-7.1648	103a	0.5099	5.2
90a	-7.1648	104a	0.5893	1.23
90a	-7.1648	105a	0.6613	1.85
90a	-7.1648	106a	0.7107	1.63
93a	-6.8126	106a	0.7107	20.18
93a	-6.8126	108a	0.8442	51.14
93a	-6.8126	109a	0.9488	1.34
93a	-6.8126	110a	0.9713	1.93
93a	-6.8126	112a	1.1997	2.64

85 singlet∆E (eV): 7.19Osc. strength : 6.69E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3383	102a	0.2103	1.79
89a	-7.3383	107a	0.8081	2.94
90a	-7.1648	103a	0.5099	2.2
90a	-7.1648	105a	0.6613	1.07
92a	-7.0927	107a	0.8081	10.47
93a	-6.8126	103a	0.5099	1.36
93a	-6.8126	105a	0.6613	2.01
93a	-6.8126	107a	0.8081	21.7
93a	-6.8126	108a	0.8442	2.14
93a	-6.8126	109a	0.9488	13.54

86 singlet∆E (eV): 7.22Osc. strength : 5.69E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3383	102a	0.2103	4
89a	-7.3383	104a	0.5893	3.35
89a	-7.3383	106a	0.7107	3.87
89a	-7.3383	107a	0.8081	1.69
89a	-7.3383	109a	0.9488	1.18
89a	-7.3383	111a	1.1315	1.37
91a	-7.1415	105a	0.6613	1.61
92a	-7.0927	104a	0.5893	3.06
92a	-7.0927	105a	0.6613	16.55
92a	-7.0927	106a	0.7107	9.93

Warning: Σc²_i < 50 %

87 singlet∆E (eV): 7.23Osc. strength : 1.79E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3383	103a	0.5099	5.09
89a	-7.3383	104a	0.5893	7.03
89a	-7.3383	105a	0.6613	12
89a	-7.3383	110a	0.9713	1.88
90a	-7.1648	109a	0.9488	1.3
91a	-7.1415	102a	0.2103	1.21
91a	-7.1415	105a	0.6613	4.08
91a	-7.1415	106a	0.7107	4.88
91a	-7.1415	108a	0.8442	2.18
91a	-7.1415	109a	0.9488	1.02

Warning: Σc²_i < 50 %

88 singlet∆E (eV): 7.24Osc. strength : 1.00E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3383	104a	0.5893	1.72
89a	-7.3383	105a	0.6613	4.35
91a	-7.1415	102a	0.2103	6.54
91a	-7.1415	103a	0.5099	3.05
91a	-7.1415	104a	0.5893	4.82
91a	-7.1415	105a	0.6613	14.82
91a	-7.1415	106a	0.7107	17.74
91a	-7.1415	107a	0.8081	1.93
91a	-7.1415	108a	0.8442	7.29
91a	-7.1415	109a	0.9488	2.67

89 singlet∆E (eV): 7.25Osc. strength : 1.45E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.3926	98a	-0.3683	20.75
88a	-8.3926	99a	-0.1943	5.27
88a	-8.3926	102a	0.2103	2.37
89a	-7.3383	103a	0.5099	2.24
89a	-7.3383	106a	0.7107	1.11
92a	-7.0927	106a	0.7107	3.16
92a	-7.0927	108a	0.8442	2.07
92a	-7.0927	109a	0.9488	8.15
93a	-6.8126	109a	0.9488	5.39
93a	-6.8126	111a	1.1315	4.03

90 singlet∆E (eV): 7.26Osc. strength : 7.05E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.3926	98a	-0.3683	39.2
88a	-8.3926	99a	-0.1943	5.13
88a	-8.3926	102a	0.2103	4.12
89a	-7.3383	102a	0.2103	1.34
89a	-7.3383	104a	0.5893	2.57
93a	-6.8126	104a	0.5893	2.02
93a	-6.8126	108a	0.8442	2.38
93a	-6.8126	109a	0.9488	2.66
93a	-6.8126	111a	1.1315	8.78
93a	-6.8126	112a	1.1997	16.41

91 singlet∆E (eV): 7.28Osc. strength : 8.32E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.3926	98a	-0.3683	3.55
89a	-7.3383	102a	0.2103	2.97
89a	-7.3383	103a	0.5099	23.14
89a	-7.3383	104a	0.5893	1.84
89a	-7.3383	105a	0.6613	1.07
89a	-7.3383	106a	0.7107	1.98
89a	-7.3383	109a	0.9488	3.97
90a	-7.1648	102a	0.2103	1.82
90a	-7.1648	103a	0.5099	5.15
90a	-7.1648	104a	0.5893	4.01

Warning: Σc²_i < 50 %

92 singlet∆E (eV): 7.29Osc. strength : 9.78E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3383	105a	0.6613	1.02
90a	-7.1648	103a	0.5099	2.13
90a	-7.1648	104a	0.5893	1.64
90a	-7.1648	109a	0.9488	1.09
91a	-7.1415	102a	0.2103	1.14
91a	-7.1415	103a	0.5099	8.09
91a	-7.1415	104a	0.5893	33.34
91a	-7.1415	105a	0.6613	6.4
91a	-7.1415	106a	0.7107	12.14
91a	-7.1415	107a	0.8081	1.37

93 singlet∆E (eV): 7.29Osc. strength : 5.80E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3383	107a	0.8081	1.11
89a	-7.3383	109a	0.9488	2.56
90a	-7.1648	102a	0.2103	1.33
90a	-7.1648	103a	0.5099	6.7
90a	-7.1648	104a	0.5893	4.72
90a	-7.1648	105a	0.6613	8.21
90a	-7.1648	109a	0.9488	1.61
91a	-7.1415	103a	0.5099	1.43
92a	-7.0927	106a	0.7107	11.73
92a	-7.0927	107a	0.8081	2.78

Warning: Σc²_i < 50 %

94 singlet∆E (eV): 7.30Osc. strength : 4.18E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-8.3926	98a	-0.3683	3.05
88a	-8.3926	99a	-0.1943	1.33
89a	-7.3383	103a	0.5099	13.48
90a	-7.1648	102a	0.2103	3.79
90a	-7.1648	103a	0.5099	10.19
90a	-7.1648	104a	0.5893	7.09
90a	-7.1648	105a	0.6613	19.78
90a	-7.1648	106a	0.7107	1.64
90a	-7.1648	110a	0.9713	1.14
90a	-7.1648	112a	1.1997	1

95 singlet∆E (eV): 7.31Osc. strength : 3.14E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3383	103a	0.5099	20.44
89a	-7.3383	104a	0.5893	5.48
89a	-7.3383	105a	0.6613	3.28
89a	-7.3383	109a	0.9488	3.06
90a	-7.1648	105a	0.6613	1.3
90a	-7.1648	109a	0.9488	8.14
91a	-7.1415	109a	0.9488	1.56
92a	-7.0927	104a	0.5893	9.23
92a	-7.0927	105a	0.6613	1.04
92a	-7.0927	106a	0.7107	5.08

96 singlet∆E (eV): 7.33Osc. strength : 9.09E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3383	104a	0.5893	15.62
89a	-7.3383	109a	0.9488	1.41
90a	-7.1648	105a	0.6613	2.87
90a	-7.1648	106a	0.7107	2.04
90a	-7.1648	109a	0.9488	47.79
90a	-7.1648	110a	0.9713	1.63
90a	-7.1648	117a	1.6427	2.32
91a	-7.1415	109a	0.9488	3.8
92a	-7.0927	104a	0.5893	2.26
92a	-7.0927	112a	1.1997	1.28

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

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3383	104a	0.5893	21.4
89a	-7.3383	105a	0.6613	23.73
89a	-7.3383	106a	0.7107	1.92
89a	-7.3383	110a	0.9713	1.87
90a	-7.1648	109a	0.9488	8.75
91a	-7.1415	106a	0.7107	1.43
92a	-7.0927	102a	0.2103	2.68
92a	-7.0927	103a	0.5099	2.97
92a	-7.0927	109a	0.9488	4.2
92a	-7.0927	110a	0.9713	14.12

98 singlet∆E (eV): 7.38Osc. strength : 3.38E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.7509	100a	-0.0638	1.81
86a	-8.7509	101a	0.1769	1.17
87a	-8.5893	98a	-0.3683	81.96
87a	-8.5893	100a	-0.0638	1.11
88a	-8.3926	100a	-0.0638	1.04
88a	-8.3926	102a	0.2103	1.64

99 singlet∆E (eV): 7.42Osc. strength : 1.12E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-10.9835	94a	-2.2933	1.86
82a	-10.6105	94a	-2.2933	1.08
82a	-10.6105	95a	-1.9905	2.94
83a	-10.4479	94a	-2.2933	75.69
90a	-7.1648	106a	0.7107	1.65
90a	-7.1648	108a	0.8442	1.27

100 singlet∆E (eV): 7.43Osc. strength : 3.62E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3383	106a	0.7107	1.54
90a	-7.1648	104a	0.5893	1.08
90a	-7.1648	109a	0.9488	2.19
91a	-7.1415	102a	0.2103	1.77
91a	-7.1415	104a	0.5893	18.51
91a	-7.1415	106a	0.7107	8.13
91a	-7.1415	109a	0.9488	33.95
91a	-7.1415	110a	0.9713	10.29
91a	-7.1415	117a	1.6427	3.92
91a	-7.1415	120a	1.8713	2.41

101 singlet∆E (eV): 7.44Osc. strength : 1.75E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-10.4479	94a	-2.2933	3.68
90a	-7.1648	103a	0.5099	3.43
90a	-7.1648	105a	0.6613	2.6
90a	-7.1648	106a	0.7107	43.42
90a	-7.1648	108a	0.8442	26.89
90a	-7.1648	109a	0.9488	1.29
90a	-7.1648	111a	1.1315	2.4
90a	-7.1648	114a	1.4564	2.25
90a	-7.1648	115a	1.5023	1.34
91a	-7.1415	106a	0.7107	1.33

102 singlet∆E (eV): 7.45Osc. strength : 1.16E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.7509	98a	-0.3683	1.29
89a	-7.3383	105a	0.6613	3.86
89a	-7.3383	106a	0.7107	12.25
89a	-7.3383	108a	0.8442	7.67
89a	-7.3383	109a	0.9488	5.91
90a	-7.1648	109a	0.9488	1.07
91a	-7.1415	109a	0.9488	2.66
92a	-7.0927	105a	0.6613	1.67
92a	-7.0927	106a	0.7107	5.56
92a	-7.0927	108a	0.8442	6.38

Warning: Σc²_i < 50 %

103 singlet∆E (eV): 7.48Osc. strength : 4.98E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.7509	98a	-0.3683	1.27
87a	-8.5893	99a	-0.1943	3.04
89a	-7.3383	103a	0.5099	1.18
89a	-7.3383	104a	0.5893	3.7
89a	-7.3383	105a	0.6613	14.04
89a	-7.3383	106a	0.7107	2.84
89a	-7.3383	107a	0.8081	2.04
89a	-7.3383	109a	0.9488	10.16
91a	-7.1415	109a	0.9488	1.83
92a	-7.0927	104a	0.5893	2.2

Warning: Σc²_i < 50 %

104 singlet∆E (eV): 7.50Osc. strength : 4.96E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.7509	98a	-0.3683	64.11
87a	-8.5893	100a	-0.0638	5.03
87a	-8.5893	101a	0.1769	1.84
88a	-8.3926	100a	-0.0638	8.81
88a	-8.3926	102a	0.2103	3.96
89a	-7.3383	103a	0.5099	1.68
89a	-7.3383	105a	0.6613	1.4
89a	-7.3383	109a	0.9488	1.12
92a	-7.0927	110a	0.9713	1.47

105 singlet∆E (eV): 7.51Osc. strength : 1.05E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3383	104a	0.5893	1.14
89a	-7.3383	106a	0.7107	12.52
92a	-7.0927	110a	0.9713	1.7
92a	-7.0927	111a	1.1315	10.46
93a	-6.8126	112a	1.1997	3.97
93a	-6.8126	113a	1.3822	4.52
93a	-6.8126	114a	1.4564	42.31
93a	-6.8126	115a	1.5023	1.07
93a	-6.8126	116a	1.5835	5.69

106 singlet∆E (eV): 7.55Osc. strength : 8.31E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.7509	99a	-0.1943	7.06
87a	-8.5893	99a	-0.1943	24.88
88a	-8.3926	99a	-0.1943	8.01
89a	-7.3383	106a	0.7107	3.29
89a	-7.3383	109a	0.9488	3.02
92a	-7.0927	107a	0.8081	1.01
92a	-7.0927	111a	1.1315	1.76
92a	-7.0927	112a	1.1997	1.24
92a	-7.0927	113a	1.3822	1.06
93a	-6.8126	113a	1.3822	18.75

107 singlet∆E (eV): 7.56Osc. strength : 1.70E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-10.6105	94a	-2.2933	39.88
83a	-10.4479	94a	-2.2933	1.11
83a	-10.4479	95a	-1.9905	9.04
86a	-8.7509	99a	-0.1943	2.57
87a	-8.5893	99a	-0.1943	17.89
88a	-8.3926	99a	-0.1943	1.38
93a	-6.8126	113a	1.3822	6.38
93a	-6.8126	115a	1.5023	2.68
93a	-6.8126	116a	1.5835	1.44
93a	-6.8126	117a	1.6427	2.56

108 singlet∆E (eV): 7.57Osc. strength : 2.93E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-10.6105	94a	-2.2933	17.05
83a	-10.4479	95a	-1.9905	11.19
86a	-8.7509	99a	-0.1943	2.39
87a	-8.5893	99a	-0.1943	15.85
88a	-8.3926	99a	-0.1943	1.26
89a	-7.3383	109a	0.9488	1.72
90a	-7.1648	105a	0.6613	1.74
90a	-7.1648	107a	0.8081	4.76
90a	-7.1648	110a	0.9713	6.34
90a	-7.1648	116a	1.5835	1.31

109 singlet∆E (eV): 7.58Osc. strength : 4.44E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-10.6105	94a	-2.2933	6
83a	-10.4479	95a	-1.9905	3.33
87a	-8.5893	99a	-0.1943	1.41
90a	-7.1648	105a	0.6613	6.38
90a	-7.1648	107a	0.8081	25.57
90a	-7.1648	109a	0.9488	1.36
90a	-7.1648	110a	0.9713	28.03
90a	-7.1648	112a	1.1997	1.19
90a	-7.1648	116a	1.5835	5.24
91a	-7.1415	107a	0.8081	1.75

110 singlet∆E (eV): 7.59Osc. strength : 2.80E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3383	106a	0.7107	1.21
90a	-7.1648	106a	0.7107	1.18
90a	-7.1648	108a	0.8442	1.25
90a	-7.1648	110a	0.9713	2.36
91a	-7.1415	103a	0.5099	1.43
91a	-7.1415	105a	0.6613	7.71
91a	-7.1415	106a	0.7107	20.73
91a	-7.1415	108a	0.8442	26.42
91a	-7.1415	110a	0.9713	16.99
91a	-7.1415	111a	1.1315	3.02

111 singlet∆E (eV): 7.60Osc. strength : 1.19E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-10.4479	95a	-1.9905	2.09
86a	-8.7509	99a	-0.1943	1.53
89a	-7.3383	105a	0.6613	3.26
89a	-7.3383	106a	0.7107	4.53
89a	-7.3383	107a	0.8081	11.91
89a	-7.3383	109a	0.9488	22.36
91a	-7.1415	108a	0.8442	5.42
92a	-7.0927	107a	0.8081	5.24
92a	-7.0927	109a	0.9488	1.84
92a	-7.0927	110a	0.9713	7.58

112 singlet∆E (eV): 7.61Osc. strength : 1.32E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3383	107a	0.8081	1.01
89a	-7.3383	108a	0.8442	1.14
90a	-7.1648	108a	0.8442	1.69
90a	-7.1648	110a	0.9713	3.09
91a	-7.1415	105a	0.6613	4.3
91a	-7.1415	106a	0.7107	2.48
91a	-7.1415	108a	0.8442	26.27
91a	-7.1415	109a	0.9488	19.62
91a	-7.1415	110a	0.9713	27.87
91a	-7.1415	113a	1.3822	2.57

113 singlet∆E (eV): 7.61Osc. strength : 1.03E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3383	105a	0.6613	2.05
89a	-7.3383	106a	0.7107	4.88
89a	-7.3383	107a	0.8081	5.57
89a	-7.3383	109a	0.9488	1.58
90a	-7.1648	103a	0.5099	1.11
90a	-7.1648	105a	0.6613	7.64
90a	-7.1648	107a	0.8081	33.49
90a	-7.1648	109a	0.9488	1.51
90a	-7.1648	110a	0.9713	13.59
91a	-7.1415	107a	0.8081	2.3

114 singlet∆E (eV): 7.62Osc. strength : 5.67E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-10.4479	95a	-1.9905	3.16
89a	-7.3383	103a	0.5099	1.02
89a	-7.3383	104a	0.5893	2.96
89a	-7.3383	106a	0.7107	9.28
89a	-7.3383	107a	0.8081	5.82
89a	-7.3383	108a	0.8442	4.01
90a	-7.1648	105a	0.6613	2.36
90a	-7.1648	107a	0.8081	16.88
90a	-7.1648	110a	0.9713	4.57
91a	-7.1415	111a	1.1315	1.26

115 singlet∆E (eV): 7.63Osc. strength : 9.10E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-8.5893	99a	-0.1943	1.23
89a	-7.3383	105a	0.6613	2.62
89a	-7.3383	106a	0.7107	5.13
89a	-7.3383	107a	0.8081	4.55
89a	-7.3383	108a	0.8442	26.17
90a	-7.1648	107a	0.8081	1.46
92a	-7.0927	106a	0.7107	4.16
92a	-7.0927	107a	0.8081	1.81
92a	-7.0927	108a	0.8442	12.01
92a	-7.0927	110a	0.9713	2.26

116 singlet∆E (eV): 7.64Osc. strength : 3.22E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-10.4479	95a	-1.9905	1.64
89a	-7.3383	104a	0.5893	1.29
89a	-7.3383	105a	0.6613	4.76
89a	-7.3383	106a	0.7107	7.31
89a	-7.3383	107a	0.8081	21.91
89a	-7.3383	108a	0.8442	3.31
89a	-7.3383	109a	0.9488	12.72
89a	-7.3383	110a	0.9713	1.42
90a	-7.1648	107a	0.8081	3.21
91a	-7.1415	111a	1.1315	1.01

117 singlet∆E (eV): 7.65Osc. strength : 3.30E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-10.4479	95a	-1.9905	2.47
86a	-8.7509	98a	-0.3683	1.37
86a	-8.7509	99a	-0.1943	12.71
87a	-8.5893	99a	-0.1943	4.73
87a	-8.5893	100a	-0.0638	2.29
88a	-8.3926	100a	-0.0638	20.74
88a	-8.3926	101a	0.1769	3.04
89a	-7.3383	108a	0.8442	2.67
89a	-7.3383	110a	0.9713	6.27
90a	-7.1648	111a	1.1315	1.73

118 singlet∆E (eV): 7.66Osc. strength : 9.89E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-10.4479	95a	-1.9905	3.35
86a	-8.7509	98a	-0.3683	7.58
86a	-8.7509	99a	-0.1943	7.44
87a	-8.5893	99a	-0.1943	4.86
88a	-8.3926	99a	-0.1943	1.18
88a	-8.3926	100a	-0.0638	50.22
88a	-8.3926	101a	0.1769	1.83
88a	-8.3926	105a	0.6613	1.09
91a	-7.1415	111a	1.1315	4.78
93a	-6.8126	116a	1.5835	1.71

119 singlet∆E (eV): 7.67Osc. strength : 9.60E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-10.4479	95a	-1.9905	1.72
86a	-8.7509	99a	-0.1943	15.51
87a	-8.5893	99a	-0.1943	5.76
87a	-8.5893	100a	-0.0638	2.28
89a	-7.3383	109a	0.9488	2.02
91a	-7.1415	106a	0.7107	5.27
91a	-7.1415	108a	0.8442	3.79
91a	-7.1415	110a	0.9713	2.67
91a	-7.1415	111a	1.1315	30.87
91a	-7.1415	114a	1.4564	2.48

120 singlet∆E (eV): 7.67Osc. strength : 2.10E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-10.6105	94a	-2.2933	2.38
83a	-10.4479	95a	-1.9905	12.43
86a	-8.7509	99a	-0.1943	25.68
87a	-8.5893	99a	-0.1943	3.68
89a	-7.3383	108a	0.8442	6.92
89a	-7.3383	110a	0.9713	4.27
92a	-7.0927	108a	0.8442	1.85
92a	-7.0927	112a	1.1997	3.28
92a	-7.0927	113a	1.3822	1.4
92a	-7.0927	116a	1.5835	1.47

121 singlet∆E (eV): 7.69Osc. strength : 3.79E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-10.6105	94a	-2.2933	11.33
82a	-10.6105	96a	-1.6346	1.39
83a	-10.4479	95a	-1.9905	23.99
83a	-10.4479	97a	-1.5654	1.2
87a	-8.5893	100a	-0.0638	1.26
89a	-7.3383	108a	0.8442	1.05
89a	-7.3383	109a	0.9488	1.96
89a	-7.3383	110a	0.9713	2.65
89a	-7.3383	111a	1.1315	1.44
90a	-7.1648	108a	0.8442	1.21

Warning: Σc²_i < 50 %

122 singlet∆E (eV): 7.70Osc. strength : 4.58E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-10.6105	94a	-2.2933	3.67
82a	-10.6105	95a	-1.9905	1.22
83a	-10.4479	95a	-1.9905	5.38
89a	-7.3383	110a	0.9713	3.31
90a	-7.1648	106a	0.7107	1.62
90a	-7.1648	107a	0.8081	2.29
90a	-7.1648	108a	0.8442	1.33
90a	-7.1648	110a	0.9713	3.08
90a	-7.1648	111a	1.1315	36.86
90a	-7.1648	114a	1.4564	11.9

123 singlet∆E (eV): 7.72Osc. strength : 1.03E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-10.6105	94a	-2.2933	2.78
82a	-10.6105	96a	-1.6346	1.16
83a	-10.4479	95a	-1.9905	3.25
89a	-7.3383	108a	0.8442	4.22
89a	-7.3383	110a	0.9713	5.88
89a	-7.3383	112a	1.1997	2.51
90a	-7.1648	111a	1.1315	1.13
92a	-7.0927	112a	1.1997	24.96
92a	-7.0927	114a	1.4564	3.15
93a	-6.8126	111a	1.1315	1.54

124 singlet∆E (eV): 7.72Osc. strength : 4.92E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-10.6105	94a	-2.2933	1.58
83a	-10.4479	95a	-1.9905	1.24
83a	-10.4479	97a	-1.5654	1.03
89a	-7.3383	104a	0.5893	5.04
89a	-7.3383	106a	0.7107	1.25
89a	-7.3383	108a	0.8442	2.86
89a	-7.3383	110a	0.9713	23.44
89a	-7.3383	111a	1.1315	2.93
92a	-7.0927	108a	0.8442	1.09
92a	-7.0927	112a	1.1997	17.61

125 singlet∆E (eV): 7.74Osc. strength : 4.45E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-10.6105	95a	-1.9905	1.74
82a	-10.6105	97a	-1.5654	1.12
83a	-10.4479	96a	-1.6346	2.22
83a	-10.4479	97a	-1.5654	1.1
89a	-7.3383	110a	0.9713	17.91
89a	-7.3383	111a	1.1315	12.45
90a	-7.1648	111a	1.1315	5.42
90a	-7.1648	114a	1.4564	1.81
92a	-7.0927	113a	1.3822	1.56
92a	-7.0927	114a	1.4564	10.56

126 singlet∆E (eV): 7.75Osc. strength : 5.60E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-10.6105	95a	-1.9905	6.86
82a	-10.6105	96a	-1.6346	1.9
83a	-10.4479	96a	-1.6346	3.47
89a	-7.3383	110a	0.9713	4.8
89a	-7.3383	111a	1.1315	1.88
90a	-7.1648	104a	0.5893	4.44
90a	-7.1648	110a	0.9713	2.52
90a	-7.1648	111a	1.1315	6.13
90a	-7.1648	112a	1.1997	38.74
90a	-7.1648	114a	1.4564	5.01

127 singlet∆E (eV): 7.76Osc. strength : 4.97E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-10.6105	95a	-1.9905	2.71
83a	-10.4479	96a	-1.6346	1.09
89a	-7.3383	107a	0.8081	1.11
89a	-7.3383	108a	0.8442	1.14
89a	-7.3383	109a	0.9488	3.26
89a	-7.3383	111a	1.1315	13.33
90a	-7.1648	104a	0.5893	1.12
90a	-7.1648	111a	1.1315	2.24
90a	-7.1648	112a	1.1997	9.61
92a	-7.0927	108a	0.8442	1.05

Warning: Σc²_i < 50 %

128 singlet∆E (eV): 7.79Osc. strength : 5.23E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-10.9835	94a	-2.2933	2.4
82a	-10.6105	95a	-1.9905	5.99
86a	-8.7509	98a	-0.3683	2.61
86a	-8.7509	99a	-0.1943	2.79
86a	-8.7509	100a	-0.0638	1.61
87a	-8.5893	98a	-0.3683	1.5
87a	-8.5893	99a	-0.1943	1.12
87a	-8.5893	100a	-0.0638	51.2
87a	-8.5893	101a	0.1769	1.79
87a	-8.5893	102a	0.2103	1.11

129 singlet∆E (eV): 7.80Osc. strength : 1.59E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-10.9835	94a	-2.2933	2.69
82a	-10.6105	95a	-1.9905	32.73
82a	-10.6105	97a	-1.5654	1.25
83a	-10.4479	96a	-1.6346	1.69
83a	-10.4479	97a	-1.5654	1.32
86a	-8.7509	100a	-0.0638	1.86
87a	-8.5893	99a	-0.1943	1.61
87a	-8.5893	100a	-0.0638	12.64
88a	-8.3926	101a	0.1769	1.81
89a	-7.3383	111a	1.1315	5.9

130 singlet∆E (eV): 7.81Osc. strength : 1.14E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-10.9835	94a	-2.2933	13.15
82a	-10.6105	95a	-1.9905	6.1
86a	-8.7509	99a	-0.1943	2.55
88a	-8.3926	99a	-0.1943	2.22
88a	-8.3926	100a	-0.0638	2.39
88a	-8.3926	101a	0.1769	7.67
88a	-8.3926	102a	0.2103	1.52
89a	-7.3383	111a	1.1315	1.36
91a	-7.1415	110a	0.9713	1.55
91a	-7.1415	113a	1.3822	6.92

Warning: Σc²_i < 50 %

131 singlet∆E (eV): 7.82Osc. strength : 8.26E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-10.9835	94a	-2.2933	53.09
82a	-10.6105	95a	-1.9905	2.86
83a	-10.4479	94a	-2.2933	1.88
83a	-10.4479	96a	-1.6346	2.95
90a	-7.1648	112a	1.1997	1.31
91a	-7.1415	110a	0.9713	1.85
91a	-7.1415	112a	1.1997	1.61
91a	-7.1415	113a	1.3822	9.51
91a	-7.1415	115a	1.5023	3.58
92a	-7.0927	113a	1.3822	1.82

132 singlet∆E (eV): 7.83Osc. strength : 3.30E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-10.9835	94a	-2.2933	14
82a	-10.6105	95a	-1.9905	1.39
83a	-10.4479	97a	-1.5654	1.05
87a	-8.5893	100a	-0.0638	1.46
89a	-7.3383	107a	0.8081	1.25
89a	-7.3383	110a	0.9713	2.29
91a	-7.1415	109a	0.9488	1.32
91a	-7.1415	112a	1.1997	2.63
91a	-7.1415	113a	1.3822	9.01
91a	-7.1415	115a	1.5023	3.23

Warning: Σc²_i < 50 %

133 singlet∆E (eV): 7.84Osc. strength : 3.45E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-10.6105	95a	-1.9905	3.4
88a	-8.3926	100a	-0.0638	1.1
88a	-8.3926	101a	0.1769	7.61
89a	-7.3383	112a	1.1997	1.19
91a	-7.1415	108a	0.8442	2.88
91a	-7.1415	112a	1.1997	31.1
91a	-7.1415	113a	1.3822	4.6
91a	-7.1415	115a	1.5023	3.02
91a	-7.1415	116a	1.5835	1.32
92a	-7.0927	113a	1.3822	12.51

134 singlet∆E (eV): 7.85Osc. strength : 1.51E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.7509	100a	-0.0638	1.13
88a	-8.3926	98a	-0.3683	2.24
88a	-8.3926	100a	-0.0638	1.14
88a	-8.3926	101a	0.1769	11.86
88a	-8.3926	102a	0.2103	9.03
88a	-8.3926	103a	0.5099	1.9
90a	-7.1648	112a	1.1997	2.67
91a	-7.1415	108a	0.8442	1.63
91a	-7.1415	112a	1.1997	26.56
91a	-7.1415	113a	1.3822	6.95

135 singlet∆E (eV): 7.85Osc. strength : 1.95E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.7509	98a	-0.3683	2.23
86a	-8.7509	99a	-0.1943	2.36
87a	-8.5893	100a	-0.0638	1.59
88a	-8.3926	98a	-0.3683	3.66
88a	-8.3926	99a	-0.1943	2.66
88a	-8.3926	102a	0.2103	37.84
88a	-8.3926	103a	0.5099	3.09
91a	-7.1415	112a	1.1997	3.03
91a	-7.1415	113a	1.3822	2.17
93a	-6.8126	115a	1.5023	2.24

136 singlet∆E (eV): 7.86Osc. strength : 8.55E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-10.6105	95a	-1.9905	4.38
88a	-8.3926	101a	0.1769	1.37
90a	-7.1648	113a	1.3822	1.37
91a	-7.1415	112a	1.1997	9.99
91a	-7.1415	113a	1.3822	10.51
91a	-7.1415	115a	1.5023	1.68
91a	-7.1415	118a	1.7613	1.99
92a	-7.0927	113a	1.3822	11.45
93a	-6.8126	115a	1.5023	2.78
93a	-6.8126	116a	1.5835	2.06

Warning: Σc²_i < 50 %

137 singlet∆E (eV): 7.88Osc. strength : 2.55E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.7509	98a	-0.3683	1.98
86a	-8.7509	99a	-0.1943	1.31
86a	-8.7509	100a	-0.0638	1.21
86a	-8.7509	101a	0.1769	1.68
88a	-8.3926	101a	0.1769	29.96
88a	-8.3926	102a	0.2103	18.02
93a	-6.8126	118a	1.7613	4.88
93a	-6.8126	119a	1.8443	16.16
93a	-6.8126	120a	1.8713	5.81
93a	-6.8126	121a	2.0372	1.61

138 singlet∆E (eV): 7.89Osc. strength : 1.92E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-10.6105	95a	-1.9905	1.72
82a	-10.6105	96a	-1.6346	2.44
83a	-10.4479	96a	-1.6346	2.54
89a	-7.3383	111a	1.1315	28.18
89a	-7.3383	112a	1.1997	17.3
92a	-7.0927	112a	1.1997	5.56
92a	-7.0927	114a	1.4564	12.27
92a	-7.0927	116a	1.5835	7.62
92a	-7.0927	118a	1.7613	1.16

139 singlet∆E (eV): 7.92Osc. strength : 5.78E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-10.6105	96a	-1.6346	5.18
83a	-10.4479	97a	-1.5654	8.39
86a	-8.7509	100a	-0.0638	1.13
89a	-7.3383	111a	1.1315	1.2
89a	-7.3383	112a	1.1997	1.9
89a	-7.3383	113a	1.3822	1.01
90a	-7.1648	111a	1.1315	1.8
90a	-7.1648	113a	1.3822	9.08
90a	-7.1648	115a	1.5023	1.46
90a	-7.1648	116a	1.5835	6.65

Warning: Σc²_i < 50 %

140 singlet∆E (eV): 7.92Osc. strength : 8.51E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-10.6105	95a	-1.9905	1.4
82a	-10.6105	96a	-1.6346	1.06
83a	-10.4479	97a	-1.5654	3.77
90a	-7.1648	108a	0.8442	2.37
90a	-7.1648	109a	0.9488	3.65
90a	-7.1648	113a	1.3822	17.92
90a	-7.1648	115a	1.5023	5.71
90a	-7.1648	116a	1.5835	14.18
90a	-7.1648	117a	1.6427	3.34
90a	-7.1648	118a	1.7613	1.58

141 singlet∆E (eV): 7.93Osc. strength : 8.75E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.7509	100a	-0.0638	44.45
87a	-8.5893	100a	-0.0638	3.19
87a	-8.5893	102a	0.2103	6.39
87a	-8.5893	104a	0.5893	1.13
88a	-8.3926	101a	0.1769	6.15
88a	-8.3926	104a	0.5893	2.37
89a	-7.3383	108a	0.8442	1.39
89a	-7.3383	111a	1.1315	1.86
89a	-7.3383	112a	1.1997	1.66
91a	-7.1415	117a	1.6427	1.95

142 singlet∆E (eV): 7.93Osc. strength : 1.24E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-10.4479	97a	-1.5654	2.41
86a	-8.7509	100a	-0.0638	1.72
90a	-7.1648	117a	1.6427	3
91a	-7.1415	108a	0.8442	1.2
91a	-7.1415	109a	0.9488	3.58
91a	-7.1415	111a	1.1315	7.61
91a	-7.1415	112a	1.1997	2.25
91a	-7.1415	114a	1.4564	2.23
91a	-7.1415	117a	1.6427	48.16
91a	-7.1415	118a	1.7613	4.77

143 singlet∆E (eV): 7.96Osc. strength : 2.41E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-10.4479	96a	-1.6346	2.33
86a	-8.7509	100a	-0.0638	2.63
89a	-7.3383	111a	1.1315	5.37
89a	-7.3383	112a	1.1997	47.06
89a	-7.3383	114a	1.4564	2.28
89a	-7.3383	115a	1.5023	1.94
90a	-7.1648	113a	1.3822	1.29
92a	-7.0927	113a	1.3822	1.2
92a	-7.0927	114a	1.4564	2.44
92a	-7.0927	116a	1.5835	4.64

144 singlet∆E (eV): 7.97Osc. strength : 2.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-10.6105	96a	-1.6346	1.12
83a	-10.4479	97a	-1.5654	1.7
86a	-8.7509	100a	-0.0638	6.98
87a	-8.5893	100a	-0.0638	1.38
87a	-8.5893	101a	0.1769	2.41
89a	-7.3383	108a	0.8442	2
89a	-7.3383	111a	1.1315	1.12
89a	-7.3383	112a	1.1997	2.12
89a	-7.3383	114a	1.4564	1.02
90a	-7.1648	111a	1.1315	6.72

Warning: Σc²_i < 50 %

145 singlet∆E (eV): 7.98Osc. strength : 1.89E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-10.6105	96a	-1.6346	1.22
83a	-10.4479	97a	-1.5654	1.72
86a	-8.7509	100a	-0.0638	2.46
87a	-8.5893	101a	0.1769	1.64
89a	-7.3383	111a	1.1315	2.04
89a	-7.3383	113a	1.3822	2.3
90a	-7.1648	111a	1.1315	14.77
90a	-7.1648	112a	1.1997	9.5
90a	-7.1648	114a	1.4564	13.53
90a	-7.1648	115a	1.5023	6.89

146 singlet∆E (eV): 7.99Osc. strength : 1.34E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-10.6105	95a	-1.9905	6.75
82a	-10.6105	96a	-1.6346	4.23
83a	-10.4479	96a	-1.6346	18.93
89a	-7.3383	113a	1.3822	3.11
89a	-7.3383	114a	1.4564	8.29
89a	-7.3383	115a	1.5023	1.66
89a	-7.3383	116a	1.5835	3.8
89a	-7.3383	117a	1.6427	2.18
90a	-7.1648	111a	1.1315	1.47
90a	-7.1648	112a	1.1997	2.13

147 singlet∆E (eV): 8.01Osc. strength : 1.11E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-10.4479	96a	-1.6346	2.23
83a	-10.4479	97a	-1.5654	2.76
90a	-7.1648	114a	1.4564	4.47
91a	-7.1415	111a	1.1315	7.01
91a	-7.1415	112a	1.1997	1.62
91a	-7.1415	114a	1.4564	39.34
91a	-7.1415	116a	1.5835	6.69
91a	-7.1415	117a	1.6427	1.37
91a	-7.1415	119a	1.8443	1.48
91a	-7.1415	121a	2.0372	1.31

148 singlet∆E (eV): 8.02Osc. strength : 3.53E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.7509	100a	-0.0638	8.09
86a	-8.7509	101a	0.1769	4.41
87a	-8.5893	101a	0.1769	4.63
87a	-8.5893	102a	0.2103	4.11
89a	-7.3383	110a	0.9713	2.71
89a	-7.3383	112a	1.1997	3.46
89a	-7.3383	113a	1.3822	14.67
89a	-7.3383	115a	1.5023	1.87
89a	-7.3383	117a	1.6427	1.51
90a	-7.1648	116a	1.5835	1.04

Warning: Σc²_i < 50 %

149 singlet∆E (eV): 8.02Osc. strength : 5.70E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-7.1648	108a	0.8442	1.11
90a	-7.1648	110a	0.9713	1.21
90a	-7.1648	112a	1.1997	1.98
90a	-7.1648	113a	1.3822	50.29
90a	-7.1648	115a	1.5023	1.24
90a	-7.1648	116a	1.5835	9.64
90a	-7.1648	117a	1.6427	14.15
90a	-7.1648	118a	1.7613	1.73
90a	-7.1648	120a	1.8713	1.78
91a	-7.1415	113a	1.3822	2.48

150 singlet∆E (eV): 8.03Osc. strength : 2.18E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-10.9835	95a	-1.9905	3.95
83a	-10.4479	96a	-1.6346	1.03
83a	-10.4479	97a	-1.5654	1.41
87a	-8.5893	101a	0.1769	6.92
88a	-8.3926	99a	-0.1943	1.68
88a	-8.3926	101a	0.1769	1.21
89a	-7.3383	110a	0.9713	1.32
89a	-7.3383	113a	1.3822	4.03
91a	-7.1415	114a	1.4564	8.37
91a	-7.1415	116a	1.5835	1.29

Warning: Σc²_i < 50 %

151 singlet∆E (eV): 8.04Osc. strength : 1.32E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-10.9835	95a	-1.9905	3.32
82a	-10.6105	96a	-1.6346	1.08
83a	-10.4479	97a	-1.5654	1.51
85a	-9.3140	98a	-0.3683	8.5
86a	-8.7509	98a	-0.3683	1.33
86a	-8.7509	101a	0.1769	1.83
86a	-8.7509	102a	0.2103	4.07
87a	-8.5893	101a	0.1769	38.02
87a	-8.5893	103a	0.5099	1.41
89a	-7.3383	113a	1.3822	8.72

152 singlet∆E (eV): 8.05Osc. strength : 2.42E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-10.4479	96a	-1.6346	1.65
84a	-9.4015	98a	-0.3683	3.85
84a	-9.4015	101a	0.1769	1.81
85a	-9.3140	98a	-0.3683	61.79
85a	-9.3140	101a	0.1769	4.43
87a	-8.5893	101a	0.1769	2.48
87a	-8.5893	102a	0.2103	1.71
89a	-7.3383	113a	1.3822	1.2
93a	-6.8126	119a	1.8443	2.78
93a	-6.8126	120a	1.8713	3.58

153 singlet∆E (eV): 8.06Osc. strength : 1.37E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-10.9835	95a	-1.9905	4.01
83a	-10.4479	97a	-1.5654	1.84
85a	-9.3140	98a	-0.3683	3.59
86a	-8.7509	100a	-0.0638	1.52
86a	-8.7509	101a	0.1769	1.41
87a	-8.5893	102a	0.2103	1.4
89a	-7.3383	113a	1.3822	6.16
89a	-7.3383	117a	1.6427	1.08
90a	-7.1648	116a	1.5835	1.16
91a	-7.1415	114a	1.4564	1.17

Warning: Σc²_i < 50 %

154 singlet∆E (eV): 8.07Osc. strength : 4.39E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
78a	-11.6136	94a	-2.2933	1.33
80a	-11.3732	94a	-2.2933	2.79
81a	-10.9835	95a	-1.9905	33.75
83a	-10.4479	96a	-1.6346	1.65
83a	-10.4479	97a	-1.5654	1.44
85a	-9.3140	98a	-0.3683	1.31
89a	-7.3383	113a	1.3822	5.7
89a	-7.3383	114a	1.4564	6.03
89a	-7.3383	116a	1.5835	5.52
89a	-7.3383	117a	1.6427	1.75

155 singlet∆E (eV): 8.08Osc. strength : 1.14E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-10.9835	95a	-1.9905	1.87
86a	-8.7509	100a	-0.0638	5.9
86a	-8.7509	101a	0.1769	9.42
86a	-8.7509	103a	0.5099	1.25
87a	-8.5893	101a	0.1769	9.76
87a	-8.5893	102a	0.2103	25.67
87a	-8.5893	103a	0.5099	2.32
89a	-7.3383	113a	1.3822	1.46
92a	-7.0927	114a	1.4564	1.21
92a	-7.0927	115a	1.5023	1.12

156 singlet∆E (eV): 8.09Osc. strength : 7.99E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
80a	-11.3732	94a	-2.2933	1.22
81a	-10.9835	95a	-1.9905	20.25
83a	-10.4479	96a	-1.6346	2.24
85a	-9.3140	98a	-0.3683	1.47
89a	-7.3383	116a	1.5835	1.52
89a	-7.3383	117a	1.6427	1.9
90a	-7.1648	110a	0.9713	3.94
90a	-7.1648	114a	1.4564	2.5
90a	-7.1648	115a	1.5023	2.02
90a	-7.1648	116a	1.5835	10.06

Warning: Σc²_i < 50 %

157 singlet∆E (eV): 8.10Osc. strength : 2.13E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-10.4479	96a	-1.6346	1.21
87a	-8.5893	102a	0.2103	7.15
89a	-7.3383	113a	1.3822	7.98
90a	-7.1648	116a	1.5835	2.01
90a	-7.1648	117a	1.6427	1.69
91a	-7.1415	110a	0.9713	2.62
91a	-7.1415	113a	1.3822	2.55
91a	-7.1415	114a	1.4564	1.53
91a	-7.1415	115a	1.5023	12.44
91a	-7.1415	116a	1.5835	12.94

158 singlet∆E (eV): 8.11Osc. strength : 4.08E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-10.6105	96a	-1.6346	1.3
83a	-10.4479	96a	-1.6346	3.87
83a	-10.4479	97a	-1.5654	2.36
87a	-8.5893	102a	0.2103	7.53
89a	-7.3383	113a	1.3822	6.18
89a	-7.3383	114a	1.4564	2.97
89a	-7.3383	117a	1.6427	5.7
90a	-7.1648	117a	1.6427	1.06
91a	-7.1415	115a	1.5023	5.88
91a	-7.1415	116a	1.5835	7.07

Warning: Σc²_i < 50 %

159 singlet∆E (eV): 8.12Osc. strength : 4.18E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-10.9835	95a	-1.9905	10.91
82a	-10.6105	96a	-1.6346	1.15
83a	-10.4479	96a	-1.6346	1.63
84a	-9.4015	98a	-0.3683	5.38
84a	-9.4015	99a	-0.1943	3.01
86a	-8.7509	99a	-0.1943	1.26
87a	-8.5893	101a	0.1769	2.57
88a	-8.3926	99a	-0.1943	1.99
88a	-8.3926	101a	0.1769	2.74
89a	-7.3383	111a	1.1315	1

Warning: Σc²_i < 50 %

160 singlet∆E (eV): 8.13Osc. strength : 3.21E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-10.9835	95a	-1.9905	1.83
83a	-10.4479	96a	-1.6346	1.48
84a	-9.4015	98a	-0.3683	4.95
84a	-9.4015	99a	-0.1943	3.33
85a	-9.3140	99a	-0.1943	1.54
87a	-8.5893	102a	0.2103	1.45
88a	-8.3926	104a	0.5893	1.14
89a	-7.3383	114a	1.4564	1.09
90a	-7.1648	110a	0.9713	1.09
90a	-7.1648	114a	1.4564	3.23

Warning: Σc²_i < 50 %

161 singlet∆E (eV): 8.15Osc. strength : 4.67E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-10.6105	96a	-1.6346	1.5
83a	-10.4479	96a	-1.6346	6.5
86a	-8.7509	101a	0.1769	1.92
86a	-8.7509	102a	0.2103	3.51
87a	-8.5893	101a	0.1769	1.93
87a	-8.5893	102a	0.2103	3.21
88a	-8.3926	104a	0.5893	1.74
89a	-7.3383	112a	1.1997	2.19
89a	-7.3383	114a	1.4564	1.12
89a	-7.3383	115a	1.5023	1.9

Warning: Σc²_i < 50 %

162 singlet∆E (eV): 8.15Osc. strength : 6.32E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-9.4015	98a	-0.3683	8.17
86a	-8.7509	101a	0.1769	24.51
86a	-8.7509	102a	0.2103	2.68
87a	-8.5893	101a	0.1769	2.47
87a	-8.5893	102a	0.2103	5.85
87a	-8.5893	103a	0.5099	3.17
89a	-7.3383	115a	1.5023	4.13
89a	-7.3383	117a	1.6427	2.01
90a	-7.1648	114a	1.4564	2.05
90a	-7.1648	115a	1.5023	5.1

163 singlet∆E (eV): 8.16Osc. strength : 1.93E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.7509	101a	0.1769	7.38
87a	-8.5893	102a	0.2103	1.68
89a	-7.3383	113a	1.3822	1.34
89a	-7.3383	115a	1.5023	4.25
90a	-7.1648	114a	1.4564	2.88
90a	-7.1648	115a	1.5023	7.28
90a	-7.1648	117a	1.6427	7.23
90a	-7.1648	119a	1.8443	1
91a	-7.1415	113a	1.3822	6.23
91a	-7.1415	115a	1.5023	17.46

164 singlet∆E (eV): 8.16Osc. strength : 1.40E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-7.3383	115a	1.5023	2.43
90a	-7.1648	113a	1.3822	2.91
90a	-7.1648	115a	1.5023	9.22
91a	-7.1415	113a	1.3822	13.73
91a	-7.1415	114a	1.4564	2.3
91a	-7.1415	115a	1.5023	28.6
91a	-7.1415	116a	1.5835	6.59
91a	-7.1415	119a	1.8443	3.27
91a	-7.1415	120a	1.8713	1.9
93a	-6.8126	122a	2.1268	6.94

165 singlet∆E (eV): 8.18Osc. strength : 8.89E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-10.6105	97a	-1.5654	1.18
83a	-10.4479	96a	-1.6346	6.41
83a	-10.4479	97a	-1.5654	1.56
84a	-9.4015	98a	-0.3683	36.59
85a	-9.3140	98a	-0.3683	1.72
85a	-9.3140	99a	-0.1943	1.08
85a	-9.3140	101a	0.1769	1.69
89a	-7.3383	113a	1.3822	1.95
89a	-7.3383	114a	1.4564	2.03
89a	-7.3383	115a	1.5023	4.86

166 singlet∆E (eV): 8.18Osc. strength : 1.14E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-10.4479	96a	-1.6346	2.93
83a	-10.4479	97a	-1.5654	1.35
84a	-9.4015	98a	-0.3683	10.87
86a	-8.7509	102a	0.2103	2.69
88a	-8.3926	103a	0.5099	4.85
88a	-8.3926	104a	0.5893	2.82
89a	-7.3383	114a	1.4564	2.59
89a	-7.3383	115a	1.5023	5.94
89a	-7.3383	116a	1.5835	1.02
89a	-7.3383	117a	1.6427	2.09

Warning: Σc²_i < 50 %

167 singlet∆E (eV): 8.19Osc. strength : 1.08E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-10.6105	96a	-1.6346	5.18
83a	-10.4479	96a	-1.6346	1.49
84a	-9.4015	98a	-0.3683	2.32
84a	-9.4015	99a	-0.1943	2.51
85a	-9.3140	99a	-0.1943	1.96
86a	-8.7509	101a	0.1769	5.19
87a	-8.5893	102a	0.2103	1.22
88a	-8.3926	103a	0.5099	1.55
89a	-7.3383	114a	1.4564	6.73
89a	-7.3383	115a	1.5023	1.64

Warning: Σc²_i < 50 %

168 singlet∆E (eV): 8.20Osc. strength : 8.95E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
78a	-11.6136	94a	-2.2933	1.82
79a	-11.5967	94a	-2.2933	1.11
84a	-9.4015	98a	-0.3683	1.54
84a	-9.4015	99a	-0.1943	1.05
85a	-9.3140	99a	-0.1943	1.04
86a	-8.7509	101a	0.1769	5.41
87a	-8.5893	102a	0.2103	1.27
89a	-7.3383	114a	1.4564	1.56
89a	-7.3383	115a	1.5023	2.27
90a	-7.1648	116a	1.5835	2.01

Warning: Σc²_i < 50 %

169 singlet∆E (eV): 8.21Osc. strength : 4.14E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-10.6105	96a	-1.6346	4.09
83a	-10.4479	96a	-1.6346	3.56
83a	-10.4479	97a	-1.5654	1.56
84a	-9.4015	98a	-0.3683	1.7
86a	-8.7509	102a	0.2103	9.61
87a	-8.5893	103a	0.5099	1.32
88a	-8.3926	101a	0.1769	1.57
88a	-8.3926	102a	0.2103	1.64
88a	-8.3926	103a	0.5099	19.28
88a	-8.3926	104a	0.5893	9.97

170 singlet∆E (eV): 8.21Osc. strength : 7.21E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
77a	-11.6445	94a	-2.2933	3.07
77a	-11.6445	95a	-1.9905	2.19
78a	-11.6136	94a	-2.2933	4.79
79a	-11.5967	94a	-2.2933	3.47
82a	-10.6105	96a	-1.6346	6.55
83a	-10.4479	96a	-1.6346	4.85
83a	-10.4479	97a	-1.5654	2.56
84a	-9.4015	98a	-0.3683	1.79
84a	-9.4015	99a	-0.1943	6.91
85a	-9.3140	99a	-0.1943	4.98

Warning: Σc²_i < 50 %

171 singlet∆E (eV): 8.22Osc. strength : 2.14E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
77a	-11.6445	94a	-2.2933	5.04
77a	-11.6445	95a	-1.9905	1.63
78a	-11.6136	94a	-2.2933	1.79
80a	-11.3732	94a	-2.2933	4.79
84a	-9.4015	98a	-0.3683	3.28
84a	-9.4015	99a	-0.1943	19.17
85a	-9.3140	99a	-0.1943	14.2
88a	-8.3926	103a	0.5099	2.92
89a	-7.3383	114a	1.4564	4.14
89a	-7.3383	115a	1.5023	2.46

172 singlet∆E (eV): 8.23Osc. strength : 6.55E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
77a	-11.6445	94a	-2.2933	2.36
77a	-11.6445	95a	-1.9905	3.1
78a	-11.6136	94a	-2.2933	12.68
78a	-11.6136	95a	-1.9905	2.01
79a	-11.5967	94a	-2.2933	10.5
80a	-11.3732	94a	-2.2933	3.66
82a	-10.6105	96a	-1.6346	10.64
83a	-10.4479	96a	-1.6346	1.34
83a	-10.4479	97a	-1.5654	9.75
84a	-9.4015	99a	-0.1943	1.23

173 singlet∆E (eV): 8.23Osc. strength : 2.02E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
76a	-12.0951	94a	-2.2933	2.67
79a	-11.5967	94a	-2.2933	2.41
79a	-11.5967	95a	-1.9905	1.13
80a	-11.3732	94a	-2.2933	47.9
80a	-11.3732	95a	-1.9905	1.14
81a	-10.9835	95a	-1.9905	2.56
82a	-10.6105	96a	-1.6346	4.94
83a	-10.4479	96a	-1.6346	1.13
83a	-10.4479	97a	-1.5654	3.93
88a	-8.3926	103a	0.5099	1.76

174 singlet∆E (eV): 8.24Osc. strength : 1.02E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-9.4015	99a	-0.1943	1.64
85a	-9.3140	99a	-0.1943	1.81
86a	-8.7509	101a	0.1769	2.52
86a	-8.7509	102a	0.2103	23.99
86a	-8.7509	104a	0.5893	1.88
87a	-8.5893	100a	-0.0638	1.08
87a	-8.5893	101a	0.1769	1.71
87a	-8.5893	102a	0.2103	1.73
87a	-8.5893	103a	0.5099	1.7
88a	-8.3926	100a	-0.0638	1.46

Warning: Σc²_i < 50 %

175 singlet∆E (eV): 8.25Osc. strength : 3.71E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
77a	-11.6445	94a	-2.2933	14.51
78a	-11.6136	94a	-2.2933	3.08
78a	-11.6136	95a	-1.9905	4.34
78a	-11.6136	97a	-1.5654	1.7
79a	-11.5967	94a	-2.2933	1.46
82a	-10.6105	96a	-1.6346	10
82a	-10.6105	97a	-1.5654	4.4
83a	-10.4479	97a	-1.5654	2.22
84a	-9.4015	99a	-0.1943	4.94
85a	-9.3140	99a	-0.1943	3.06

Warning: Σc²_i < 50 %

176 singlet∆E (eV): 8.26Osc. strength : 3.28E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
77a	-11.6445	94a	-2.2933	2.64
77a	-11.6445	95a	-1.9905	2.6
78a	-11.6136	94a	-2.2933	7.48
79a	-11.5967	94a	-2.2933	2.18
80a	-11.3732	94a	-2.2933	17.83
82a	-10.6105	96a	-1.6346	1.61
82a	-10.6105	97a	-1.5654	1.12
83a	-10.4479	97a	-1.5654	8.82
89a	-7.3383	114a	1.4564	5.42
89a	-7.3383	117a	1.6427	8.64

177 singlet∆E (eV): 8.27Osc. strength : 1.32E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
77a	-11.6445	94a	-2.2933	4.24
78a	-11.6136	94a	-2.2933	1.45
78a	-11.6136	95a	-1.9905	1.74
83a	-10.4479	97a	-1.5654	1.09
84a	-9.4015	99a	-0.1943	1.13
85a	-9.3140	99a	-0.1943	1.42
88a	-8.3926	103a	0.5099	3.24
88a	-8.3926	104a	0.5893	1.87
89a	-7.3383	114a	1.4564	1.64
89a	-7.3383	115a	1.5023	11.09

Warning: Σc²_i < 50 %

178 singlet∆E (eV): 8.28Osc. strength : 1.53E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
77a	-11.6445	94a	-2.2933	14.59
77a	-11.6445	95a	-1.9905	1.47
78a	-11.6136	95a	-1.9905	2.86
85a	-9.3140	99a	-0.1943	1.55
86a	-8.7509	102a	0.2103	1.35
88a	-8.3926	103a	0.5099	2.93
88a	-8.3926	104a	0.5893	16.18
89a	-7.3383	114a	1.4564	2.25
89a	-7.3383	116a	1.5835	11.2
89a	-7.3383	118a	1.7613	1.44

179 singlet∆E (eV): 8.29Osc. strength : 1.17E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
77a	-11.6445	94a	-2.2933	13.5
77a	-11.6445	95a	-1.9905	1.18
78a	-11.6136	94a	-2.2933	1.03
78a	-11.6136	95a	-1.9905	2.86
79a	-11.5967	95a	-1.9905	1.14
82a	-10.6105	96a	-1.6346	2.98
83a	-10.4479	97a	-1.5654	2.06
86a	-8.7509	102a	0.2103	2.48
88a	-8.3926	104a	0.5893	4.28
89a	-7.3383	114a	1.4564	4.16

Warning: Σc²_i < 50 %

180 singlet∆E (eV): 8.29Osc. strength : 4.13E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
78a	-11.6136	94a	-2.2933	2.1
78a	-11.6136	95a	-1.9905	1.06
79a	-11.5967	94a	-2.2933	1.2
80a	-11.3732	94a	-2.2933	3.28
82a	-10.6105	97a	-1.5654	1.36
85a	-9.3140	99a	-0.1943	3.23
86a	-8.7509	101a	0.1769	1.02
86a	-8.7509	102a	0.2103	2.2
88a	-8.3926	99a	-0.1943	2.05
88a	-8.3926	103a	0.5099	3.85

Warning: Σc²_i < 50 %

181 singlet∆E (eV): 8.31Osc. strength : 2.02E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
78a	-11.6136	94a	-2.2933	1.05
82a	-10.6105	97a	-1.5654	6.92
83a	-10.4479	97a	-1.5654	2.78
86a	-8.7509	102a	0.2103	12.83
86a	-8.7509	104a	0.5893	1.03
88a	-8.3926	104a	0.5893	14.9
88a	-8.3926	105a	0.6613	4.31
89a	-7.3383	113a	1.3822	1
89a	-7.3383	115a	1.5023	2.91
89a	-7.3383	116a	1.5835	20.45

182 singlet∆E (eV): 8.32Osc. strength : 6.74E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-10.6105	97a	-1.5654	17.91
83a	-10.4479	97a	-1.5654	1.52
85a	-9.3140	99a	-0.1943	1.87
89a	-7.3383	116a	1.5835	5.78
89a	-7.3383	118a	1.7613	1.46
90a	-7.1648	114a	1.4564	1.13
90a	-7.1648	118a	1.7613	2.73
91a	-7.1415	114a	1.4564	3.73
91a	-7.1415	118a	1.7613	2.05
91a	-7.1415	119a	1.8443	25.8

183 singlet∆E (eV): 8.34Osc. strength : 3.80E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-10.6105	97a	-1.5654	3.7
84a	-9.4015	99a	-0.1943	4.73
85a	-9.3140	99a	-0.1943	10.33
88a	-8.3926	103a	0.5099	2.13
88a	-8.3926	104a	0.5893	3.25
88a	-8.3926	105a	0.6613	10.12
88a	-8.3926	107a	0.8081	1.09
91a	-7.1415	118a	1.7613	1.61
91a	-7.1415	119a	1.8443	3.34
92a	-7.0927	120a	1.8713	4.97

Warning: Σc²_i < 50 %

184 singlet∆E (eV): 8.35Osc. strength : 1.09E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
80a	-11.3732	94a	-2.2933	1.58
82a	-10.6105	96a	-1.6346	1.92
83a	-10.4479	97a	-1.5654	2.57
84a	-9.4015	99a	-0.1943	1.89
85a	-9.3140	99a	-0.1943	1.22
88a	-8.3926	103a	0.5099	1.18
89a	-7.3383	114a	1.4564	1.04
89a	-7.3383	117a	1.6427	8.52
89a	-7.3383	118a	1.7613	4.15
89a	-7.3383	119a	1.8443	3.4

Warning: Σc²_i < 50 %

185 singlet∆E (eV): 8.36Osc. strength : 7.29E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-10.6105	97a	-1.5654	1.02
84a	-9.4015	99a	-0.1943	11.56
85a	-9.3140	99a	-0.1943	19.38
86a	-8.7509	101a	0.1769	1.18
86a	-8.7509	104a	0.5893	1.44
87a	-8.5893	104a	0.5893	7.46
87a	-8.5893	105a	0.6613	2.4
87a	-8.5893	107a	0.8081	1.06
87a	-8.5893	109a	0.9488	2.02
88a	-8.3926	103a	0.5099	1.19

Warning: Σc²_i < 50 %

186 singlet∆E (eV): 8.36Osc. strength : 8.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
79a	-11.5967	94a	-2.2933	1.8
82a	-10.6105	97a	-1.5654	27.71
85a	-9.3140	99a	-0.1943	2.31
86a	-8.7509	102a	0.2103	1.12
88a	-8.3926	105a	0.6613	1.43
88a	-8.3926	106a	0.7107	1.26
89a	-7.3383	116a	1.5835	1.51
89a	-7.3383	118a	1.7613	1.36
89a	-7.3383	119a	1.8443	1.49
90a	-7.1648	119a	1.8443	7.93

Warning: Σc²_i < 50 %

187 singlet∆E (eV): 8.38Osc. strength : 1.98E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-10.6105	97a	-1.5654	5.19
84a	-9.4015	99a	-0.1943	9.83
85a	-9.3140	99a	-0.1943	11.69
87a	-8.5893	105a	0.6613	1.45
89a	-7.3383	119a	1.8443	2.39
90a	-7.1648	114a	1.4564	2.02
90a	-7.1648	117a	1.6427	1.3
90a	-7.1648	118a	1.7613	12.86
90a	-7.1648	119a	1.8443	10.66
90a	-7.1648	122a	2.1268	1.1

188 singlet∆E (eV): 8.39Osc. strength : 3.63E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-9.4015	99a	-0.1943	10.87
85a	-9.3140	99a	-0.1943	6.23
86a	-8.7509	101a	0.1769	2.08
87a	-8.5893	103a	0.5099	2.16
87a	-8.5893	104a	0.5893	5.25
87a	-8.5893	105a	0.6613	3.07
87a	-8.5893	107a	0.8081	1.08
87a	-8.5893	109a	0.9488	1.55
88a	-8.3926	99a	-0.1943	1.48
88a	-8.3926	101a	0.1769	2.06

Warning: Σc²_i < 50 %

189 singlet∆E (eV): 8.40Osc. strength : 2.67E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
78a	-11.6136	94a	-2.2933	1.97
79a	-11.5967	94a	-2.2933	3.13
86a	-8.7509	101a	0.1769	1.07
86a	-8.7509	102a	0.2103	1.5
87a	-8.5893	104a	0.5893	2.8
87a	-8.5893	105a	0.6613	4.15
87a	-8.5893	107a	0.8081	2.98
87a	-8.5893	109a	0.9488	1.19
88a	-8.3926	101a	0.1769	1.33
88a	-8.3926	103a	0.5099	1.05

Warning: Σc²_i < 50 %

190 singlet∆E (eV): 8.42Osc. strength : 1.71E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
76a	-12.0951	94a	-2.2933	1.24
78a	-11.6136	94a	-2.2933	4.9
79a	-11.5967	94a	-2.2933	15.27
80a	-11.3732	94a	-2.2933	1.15
88a	-8.3926	106a	0.7107	1.54
89a	-7.3383	113a	1.3822	1.85
89a	-7.3383	118a	1.7613	8.89
90a	-7.1648	118a	1.7613	1.58
90a	-7.1648	119a	1.8443	2.5
91a	-7.1415	118a	1.7613	5.9

Warning: Σc²_i < 50 %

191 singlet∆E (eV): 8.43Osc. strength : 2.45E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-8.5893	103a	0.5099	1.41
89a	-7.3383	117a	1.6427	1.44
89a	-7.3383	118a	1.7613	1.12
90a	-7.1648	118a	1.7613	2.82
90a	-7.1648	120a	1.8713	1.22
91a	-7.1415	114a	1.4564	1.47
91a	-7.1415	115a	1.5023	1.62
91a	-7.1415	117a	1.6427	4.44
91a	-7.1415	118a	1.7613	22.08
91a	-7.1415	119a	1.8443	3.08

Warning: Σc²_i < 50 %

192 singlet∆E (eV): 8.43Osc. strength : 2.17E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
76a	-12.0951	94a	-2.2933	1.11
77a	-11.6445	94a	-2.2933	1.65
77a	-11.6445	95a	-1.9905	1.09
78a	-11.6136	94a	-2.2933	10.18
79a	-11.5967	94a	-2.2933	19.78
80a	-11.3732	94a	-2.2933	1.28
87a	-8.5893	103a	0.5099	3.4
87a	-8.5893	104a	0.5893	1.3
88a	-8.3926	101a	0.1769	1.03
88a	-8.3926	106a	0.7107	8.77

Warning: Σc²_i < 50 %

193 singlet∆E (eV): 8.44Osc. strength : 1.43E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
78a	-11.6136	94a	-2.2933	3.28
79a	-11.5967	94a	-2.2933	8.45
87a	-8.5893	103a	0.5099	3.87
87a	-8.5893	104a	0.5893	3.55
87a	-8.5893	105a	0.6613	1.35
88a	-8.3926	106a	0.7107	8.29
88a	-8.3926	108a	0.8442	3.92
89a	-7.3383	116a	1.5835	3.51
89a	-7.3383	117a	1.6427	1.01
89a	-7.3383	119a	1.8443	3.07

Warning: Σc²_i < 50 %

194 singlet∆E (eV): 8.45Osc. strength : 2.84E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.7509	104a	0.5893	1.1
87a	-8.5893	103a	0.5099	3.03
88a	-8.3926	105a	0.6613	1.1
88a	-8.3926	106a	0.7107	4.29
88a	-8.3926	108a	0.8442	1.2
89a	-7.3383	115a	1.5023	1.37
89a	-7.3383	117a	1.6427	4.09
89a	-7.3383	118a	1.7613	3.26
89a	-7.3383	119a	1.8443	15.46
89a	-7.3383	120a	1.8713	2.24

Warning: Σc²_i < 50 %

195 singlet∆E (eV): 8.46Osc. strength : 4.58E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.7509	100a	-0.0638	1.02
86a	-8.7509	101a	0.1769	7.24
86a	-8.7509	103a	0.5099	1.79
86a	-8.7509	104a	0.5893	3.29
86a	-8.7509	105a	0.6613	3
86a	-8.7509	107a	0.8081	1.27
87a	-8.5893	101a	0.1769	1.43
87a	-8.5893	103a	0.5099	39.36
87a	-8.5893	104a	0.5893	4.35
87a	-8.5893	105a	0.6613	1.42

196 singlet∆E (eV): 8.46Osc. strength : 4.97E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
78a	-11.6136	94a	-2.2933	1.17
79a	-11.5967	94a	-2.2933	2.8
87a	-8.5893	103a	0.5099	3.1
87a	-8.5893	104a	0.5893	1.89
87a	-8.5893	105a	0.6613	1.28
87a	-8.5893	107a	0.8081	1.67
89a	-7.3383	118a	1.7613	1.33
90a	-7.1648	120a	1.8713	1.31
93a	-6.8126	123a	2.1628	1.14
93a	-6.8126	124a	2.2004	4.11

Warning: Σc²_i < 50 %

197 singlet∆E (eV): 8.48Osc. strength : 7.64E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-8.5893	103a	0.5099	2.9
87a	-8.5893	105a	0.6613	1.39
87a	-8.5893	106a	0.7107	1.18
87a	-8.5893	107a	0.8081	1.3
90a	-7.1648	117a	1.6427	5.99
90a	-7.1648	119a	1.8443	8.36
90a	-7.1648	120a	1.8713	40.64
90a	-7.1648	121a	2.0372	8.16
90a	-7.1648	122a	2.1268	2.15
90a	-7.1648	123a	2.1628	2.73

198 singlet∆E (eV): 8.49Osc. strength : 1.91E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
76a	-12.0951	95a	-1.9905	1.12
79a	-11.5967	95a	-1.9905	1.4
80a	-11.3732	95a	-1.9905	10.1
86a	-8.7509	102a	0.2103	2.01
86a	-8.7509	103a	0.5099	2.05
86a	-8.7509	104a	0.5893	3.45
86a	-8.7509	105a	0.6613	1.68
86a	-8.7509	109a	0.9488	2.1
87a	-8.5893	103a	0.5099	5.65
87a	-8.5893	105a	0.6613	3.03

Warning: Σc²_i < 50 %

199 singlet∆E (eV): 8.50Osc. strength : 5.89E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
79a	-11.5967	94a	-2.2933	1.88
80a	-11.3732	95a	-1.9905	13.43
85a	-9.3140	100a	-0.0638	3.74
86a	-8.7509	102a	0.2103	1.55
86a	-8.7509	103a	0.5099	4.46
87a	-8.5893	104a	0.5893	6.65
87a	-8.5893	106a	0.7107	1.59
88a	-8.3926	103a	0.5099	1.13
88a	-8.3926	104a	0.5893	2.97
88a	-8.3926	105a	0.6613	13.54

200 singlet∆E (eV): 8.51Osc. strength : 2.64E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
80a	-11.3732	95a	-1.9905	7.55
85a	-9.3140	100a	-0.0638	11.7
86a	-8.7509	103a	0.5099	3.16
87a	-8.5893	105a	0.6613	3
89a	-7.3383	114a	1.4564	2.09
89a	-7.3383	118a	1.7613	30.56
89a	-7.3383	120a	1.8713	3.41
91a	-7.1415	123a	2.1628	1.31
92a	-7.0927	120a	1.8713	2.35
92a	-7.0927	121a	2.0372	9.89

Final results


Total Energy	-1852.85979325	Eh
Final Single Point Energy	-1852.7772407
CPCM Dielectric	-0.38284354	Eh
Nuclear Repulsion	2464.83340485	Eh

Report data

This HTML file

Title:	/Principal_dataset/3k 3k-f-cation_water__TDDFT
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328658
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C13H14N6O3S2
Calculation type:	Single point
Method:	TDDFT ( PBE0 )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

TDHF / TDDFT

Dominant contributions

SINGLET

Final results