/Principal_dataset/3a 3a-f-anion_methanol_

JOB |

Atomic coordinates [Å]

35
/Principal_dataset/3a 3a-f-anion_methanol__TDDFT
S	3.863058	-1.544239	-4.043781
S	-5.807602	0.066084	-1.055176
Cl	1.887142	0.553291	5.718979
N	0.176408	-3.549639	-1.444833
N	-1.129361	1.379227	-0.183604
O	1.606082	0.876562	-0.407971
O	-2.319446	-3.221521	0.052255
C	-0.175900	-1.375995	0.376674
C	2.141318	-0.643756	3.305802
C	1.658772	-1.053093	2.075143
C	1.290787	0.023616	4.173178
C	0.340350	-0.813947	1.688402
C	-0.024185	0.271018	3.826892
C	-0.487550	-0.153714	2.588600
C	-1.585755	-0.975221	0.005056
C	-2.585520	-1.976312	-0.120117
C	-1.993289	0.329189	-0.271467
N	-3.860428	-1.635085	-0.439253
N	-3.258600	0.649280	-0.599914
C	-4.153568	-0.348834	-0.659070
N	1.845621	-2.499350	-2.609409
C	2.653184	-1.440524	-2.782784
C	0.951698	-2.430870	-1.609526
N	2.583710	-0.319700	-2.058588
C	0.826429	-1.330375	-0.761473
C	1.668937	-0.227367	-1.057849
H	0.197321	-4.187263	-2.224999
H	-0.718831	-3.467537	-0.962647
H	-0.118983	1.202363	-0.217394
H	-1.454464	2.232299	-0.610169
H	-0.278211	-2.441266	0.614584
H	3.169589	-0.838612	3.587272
H	2.327098	-1.568823	1.393586
H	-0.684698	0.789160	4.512254
H	-1.520772	0.035454	2.322215

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

MOLECULAR INFO


Multiplicity	1
Charge	-4

Bond distances

Atom1	Atom2	Distance
S1	C22	1.750619
S2	C20	1.750681
Cl3	C11	1.739453
N4	C23	1.371073
N4	H27	1.007800
N4	H28	1.020146
N5	H29	1.026297
N5	C17	1.362597
N5	H30	1.007661
O6	C26	1.282557
O7	C16	1.284933
C8	C15	1.512088
C8	H31	1.096299
C8	C25	1.517275
C8	C12	1.517578
C9	C10	1.383810
C9	H32	1.083760
C9	C11	1.386048
C10	C12	1.394631
C10	H33	1.084969
C11	C13	1.382126
C12	C14	1.389850
C13	C14	1.388694
C13	H34	1.083729
C14	H35	1.083648
C15	C16	1.420346
C15	C17	1.394286
C16	N18	1.357820
C17	N19	1.345863
N18	C20	1.337420
N19	C20	1.341901
N21	C23	1.342965
N21	C22	1.342881
C22	N24	1.336238
C23	C25	1.394982
N24	C26	1.358975
C25	C26	1.419255

Solvation input


CPCM Dielectric	-0.87789949Eh
Parameters:
Epsilon	32.6130
Refrac	1.3288
Epsilon function type	CPCM
Radii (Å):
S	2.4900
Cl	2.3800
N	1.8900
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2311.74295574	Eh
Nuclear Repulsion	2669.59952833	Eh
Electronic Energy	-4981.34248406	Eh
One Electron Energy	-8581.28871273	Eh
Two Electron Energy	3599.94622867	Eh
Potential Energy	-4615.73558999	Eh
Kinetic Energy	2303.99263426	Eh
Virial Ratio	2.00336387

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-4

Dipole moment

	NUC	ELEC	TOTAL
x	-0.75723	4.66629	3.90906
y	-3.18034	4.07149	0.89115
z	-0.88673	12.01536	11.12863
μ [Debye]			30.06651

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	-84.956193	0.00	0	0.0000
1	singlet	-84.821785	3.66	29499	338.998	5.19E-03	-9.65E-02	6.04E-02	-2.12E-01	2.40E-01
2	singlet	-84.817252	3.78	30494	327.939	1.39E-02	3.32E-01	-8.98E-02	-1.79E-01	3.88E-01
3	singlet	-84.811497	3.94	31757	314.895	2.82E-02	4.60E-01	-1.90E-01	-2.10E-01	5.40E-01
4	singlet	-84.806957	4.06	32753	305.315	3.90E-03	-9.09E-02	4.29E-02	1.70E-01	1.98E-01
5	singlet	-84.805549	4.10	33062	302.463	8.02E-02	-1.75E-01	8.11E-02	-8.72E-01	8.93E-01
6	singlet	-84.802793	4.17	33667	297.027	1.89E-02	-9.51E-02	-3.48E-01	-2.34E-01	4.30E-01
7	singlet	-84.802602	4.18	33709	296.658	4.36E-02	1.87E-01	5.60E-01	-2.76E-01	6.52E-01
8	singlet	-84.802209	4.19	33795	295.902	4.19E-02	1.24E-01	-2.48E-01	-5.75E-01	6.39E-01
9	singlet	-84.801700	4.20	33907	294.928	9.57E-03	7.43E-02	2.63E-01	1.33E-01	3.04E-01
10	singlet	-84.801556	4.21	33939	294.652	1.60E-02	-3.25E-02	-3.83E-01	-8.62E-02	3.94E-01
11	singlet	-84.800755	4.23	34114	293.135	8.36E-04	-5.53E-02	2.60E-02	6.57E-02	8.98E-02
12	singlet	-84.799145	4.27	34468	290.129	1.46E-02	3.56E-01	-1.06E-01	-3.74E-02	3.74E-01
13	singlet	-84.796579	4.34	35031	285.465	6.01E-01	-2.26	3.86E-01	6.19E-01	2.37
14	singlet	-84.796074	4.36	35142	284.564	9.56E-02	8.96E-01	-2.70E-01	-1.34E-01	9.46E-01
15	singlet	-84.795989	4.36	35161	284.412	3.25E-03	-2.08E-02	-1.71E-01	2.40E-02	1.74E-01
16	singlet	-84.793314	4.43	35747	279.743	2.82E-03	1.02E-01	-7.03E-02	1.03E-01	1.61E-01
17	singlet	-84.791384	4.48	36171	276.465	1.46E-02	1.18E-01	1.43E-01	-3.14E-01	3.65E-01
18	singlet	-84.790644	4.50	36333	275.231	1.08E-02	1.85E-03	-2.42E-02	3.12E-01	3.13E-01
19	singlet	-84.788987	4.55	36697	272.503	4.42E-02	-2.83E-01	-4.55E-03	-5.62E-01	6.29E-01
20	singlet	-84.787436	4.59	37038	269.998	6.02E-02	2.61E-01	-8.80E-03	6.83E-01	7.31E-01
21	singlet	-84.786002	4.63	37352	267.723	4.77E-02	-5.05E-02	-1.75E-02	-6.46E-01	6.48E-01
22	singlet	-84.785830	4.64	37390	267.453	3.02E-02	-1.76E-01	-4.83E-01	-4.74E-02	5.16E-01
23	singlet	-84.785402	4.65	37484	266.783	4.30E-02	-5.12E-02	-2.23E-01	-5.70E-01	6.14E-01
24	singlet	-84.783765	4.69	37843	264.250	6.89E-02	-1.73E-01	4.12E-01	-6.32E-01	7.74E-01
25	singlet	-84.782511	4.73	38119	262.342	9.35E-03	1.52E-03	-1.14E-01	-2.60E-01	2.84E-01
26	singlet	-84.782291	4.73	38167	262.010	7.05E-03	2.23E-01	-1.74E-02	1.02E-01	2.46E-01
27	singlet	-84.780408	4.78	38580	259.203	1.74E-02	-4.85E-02	-3.08E-01	2.25E-01	3.85E-01
28	singlet	-84.779674	4.80	38741	258.126	2.38E-02	2.66E-01	3.63E-01	-1.26E-03	4.50E-01
29	singlet	-84.779519	4.81	38775	257.899	2.17E-02	2.56E-01	3.43E-01	2.49E-02	4.29E-01
30	singlet	-84.778936	4.82	38903	257.051	7.57E-03	-1.02E-01	-5.62E-02	-2.24E-01	2.53E-01
31	singlet	-84.778399	4.84	39021	256.275	5.25E-04	-4.14E-02	2.88E-02	-4.34E-02	6.65E-02
32	singlet	-84.777917	4.85	39127	255.582	3.01E-03	1.05E-01	-9.37E-02	-7.28E-02	1.59E-01
33	singlet	-84.777086	4.87	39309	254.396	7.32E-03	8.32E-02	5.10E-04	-2.33E-01	2.47E-01
34	singlet	-84.776634	4.89	39408	253.756	2.36E-03	-2.86E-02	-1.16E-01	-7.30E-02	1.40E-01
35	singlet	-84.776122	4.90	39521	253.034	1.73E-02	2.76E-01	8.80E-02	2.45E-01	3.80E-01
36	singlet	-84.775749	4.91	39603	252.511	7.26E-03	-1.00E-01	4.39E-02	-2.20E-01	2.45E-01
37	singlet	-84.775680	4.91	39618	252.414	1.72E-03	-9.90E-02	3.87E-02	5.52E-02	1.19E-01
38	singlet	-84.774817	4.94	39807	251.214	4.02E-03	1.46E-02	1.81E-01	-1.24E-02	1.82E-01
39	singlet	-84.773217	4.98	40158	249.017	2.43E-03	1.14E-01	-2.40E-02	-7.88E-02	1.41E-01
40	singlet	-84.772585	5.00	40297	248.160	4.46E-02	-5.63E-01	1.92E-01	1.05E-01	6.04E-01
41	singlet	-84.772243	5.01	40372	247.699	1.09E-02	-7.09E-02	1.16E-01	2.65E-01	2.98E-01
42	singlet	-84.771945	5.01	40438	247.297	1.07E-03	1.11E-02	-9.15E-02	-1.49E-02	9.34E-02
43	singlet	-84.771663	5.02	40499	246.919	3.97E-02	-5.59E-01	8.86E-02	-5.01E-02	5.68E-01
44	singlet	-84.771125	5.04	40617	246.202	8.49E-03	-1.09E-01	6.91E-02	-2.28E-01	2.62E-01
45	singlet	-84.771063	5.04	40631	246.120	2.03E-02	-1.23E-01	3.05E-02	3.86E-01	4.06E-01
46	singlet	-84.770441	5.05	40768	245.295	1.78E-02	-2.29E-02	-1.10E-02	3.79E-01	3.80E-01
47	singlet	-84.768838	5.10	41119	243.197	7.64E-03	1.08E-01	1.43E-02	2.21E-01	2.47E-01
48	singlet	-84.768707	5.10	41148	243.027	3.72E-03	2.54E-02	-1.21E-01	-1.19E-01	1.72E-01
49	singlet	-84.768222	5.11	41255	242.399	8.58E-03	2.11E-01	-5.20E-02	-1.44E-01	2.61E-01
50	singlet	-84.767916	5.12	41322	242.006	2.13E-03	-1.29E-01	1.58E-02	6.70E-03	1.30E-01
51	singlet	-84.767740	5.13	41360	241.780	4.62E-02	-2.91E-01	7.48E-02	-5.26E-01	6.06E-01
52	singlet	-84.767521	5.13	41408	241.500	6.73E-03	-4.98E-02	1.07E-02	-2.25E-01	2.31E-01
53	singlet	-84.766566	5.16	41618	240.283	7.33E-02	-6.32E-01	1.65E-01	3.90E-01	7.61E-01
54	singlet	-84.766150	5.17	41709	239.757	2.93E-03	5.81E-02	5.47E-02	-1.29E-01	1.52E-01
55	singlet	-84.765697	5.18	41809	239.186	1.31E-02	3.12E-01	7.49E-02	2.05E-02	3.22E-01
56	singlet	-84.764890	5.21	41986	238.178	1.40E-02	-7.43E-02	3.33E-02	-3.21E-01	3.31E-01
57	singlet	-84.764481	5.22	42076	237.669	4.64E-03	1.73E-01	2.66E-02	-7.52E-02	1.90E-01
58	singlet	-84.764233	5.22	42130	237.363	1.49E-02	-2.75E-01	9.43E-02	1.78E-01	3.41E-01
59	singlet	-84.764166	5.23	42145	237.280	2.11E-02	-3.09E-01	1.46E-01	2.18E-01	4.06E-01
60	singlet	-84.764089	5.23	42162	237.185	6.56E-03	1.40E-01	-1.70E-01	-4.84E-02	2.26E-01
61	singlet	-84.763503	5.24	42290	236.463	3.13E-03	-1.48E-01	7.36E-03	4.83E-02	1.56E-01
62	singlet	-84.763220	5.25	42352	236.117	4.20E-02	5.21E-01	-1.23E-01	1.98E-01	5.71E-01
63	singlet	-84.761517	5.30	42726	234.051	5.50E-03	-1.22E-01	-8.03E-02	-1.44E-01	2.05E-01
64	singlet	-84.761327	5.30	42768	233.822	3.92E-04	-7.95E-03	3.27E-02	4.34E-02	5.49E-02
65	singlet	-84.761246	5.30	42786	233.726	3.49E-03	9.44E-02	-7.53E-03	1.33E-01	1.63E-01
66	singlet	-84.760586	5.32	42931	232.937	5.86E-03	-7.93E-03	2.11E-01	-1.78E-02	2.11E-01
67	singlet	-84.760470	5.33	42956	232.798	1.44E-02	-8.63E-02	-2.92E-01	-1.32E-01	3.32E-01
68	singlet	-84.759403	5.35	43190	231.536	1.71E-02	1.24E-01	1.18E-01	3.18E-01	3.61E-01
69	singlet	-84.759027	5.37	43273	231.095	8.41E-02	-1.06E-01	-9.03E-02	-7.87E-01	8.00E-01
70	singlet	-84.758925	5.37	43295	230.976	2.21E-02	1.71E-01	-2.21E-02	3.72E-01	4.10E-01
71	singlet	-84.758263	5.39	43440	230.204	6.42E-03	1.27E-01	-1.80E-01	7.91E-03	2.20E-01
72	singlet	-84.757920	5.40	43516	229.805	1.34E-03	-8.61E-03	-1.04E-03	-1.00E-01	1.01E-01
73	singlet	-84.757025	5.42	43712	228.772	1.52E-02	-2.87E-01	-4.57E-02	1.72E-01	3.38E-01
74	singlet	-84.756220	5.44	43889	227.852	2.30E-02	3.65E-01	-1.18E-01	-1.57E-01	4.15E-01
75	singlet	-84.755922	5.45	43954	227.512	4.18E-03	-1.59E-01	4.19E-02	-6.53E-02	1.76E-01
76	singlet	-84.755490	5.46	44049	227.022	8.82E-03	2.72E-02	1.03E-01	2.33E-01	2.56E-01
77	singlet	-84.755129	5.47	44128	226.614	1.05E-02	1.01E-01	-1.54E-01	2.10E-01	2.80E-01
78	singlet	-84.754791	5.48	44202	226.235	4.42E-03	8.10E-03	-1.44E-01	1.09E-01	1.81E-01
79	singlet	-84.754689	5.48	44225	226.119	2.42E-03	-1.07E-01	-5.70E-02	5.74E-02	1.34E-01
80	singlet	-84.754529	5.49	44260	225.941	8.18E-03	3.84E-03	2.36E-01	7.03E-02	2.46E-01
81	singlet	-84.754298	5.49	44310	225.683	2.40E-03	8.26E-02	7.82E-02	-6.99E-02	1.33E-01
82	singlet	-84.754210	5.50	44330	225.583	8.29E-03	-1.09E-01	-1.41E-01	-1.71E-01	2.48E-01
83	singlet	-84.754093	5.50	44355	225.454	1.13E-02	-4.39E-02	-1.92E-01	2.12E-01	2.90E-01
84	singlet	-84.753436	5.52	44500	224.723	1.02E-03	-2.06E-03	2.02E-02	-8.46E-02	8.70E-02
85	singlet	-84.753201	5.52	44551	224.462	1.35E-02	-2.07E-01	1.56E-01	-1.80E-01	3.16E-01
86	singlet	-84.752641	5.54	44674	223.845	3.43E-02	-4.28E-01	-2.63E-01	1.89E-03	5.02E-01
87	singlet	-84.752305	5.55	44748	223.476	2.59E-02	-1.34E-01	-1.34E-01	-3.93E-01	4.36E-01
88	singlet	-84.751873	5.56	44843	223.003	2.87E-02	2.64E-01	2.91E-01	2.36E-01	4.59E-01
89	singlet	-84.751465	5.57	44932	222.559	1.60E-03	8.65E-02	-4.72E-02	-4.50E-02	1.08E-01
90	singlet	-84.751096	5.58	45013	222.159	5.39E-03	3.85E-02	1.51E-01	-1.22E-01	1.98E-01
91	singlet	-84.750925	5.59	45051	221.974	7.27E-03	1.05E-01	-1.60E-01	-1.27E-01	2.30E-01
92	singlet	-84.749797	5.62	45298	220.761	1.65E-02	-3.02E-01	-1.63E-01	-4.58E-02	3.47E-01
93	singlet	-84.749559	5.62	45351	220.506	3.01E-03	-4.00E-02	1.18E-01	7.88E-02	1.47E-01
94	singlet	-84.749213	5.63	45427	220.137	1.81E-02	2.83E-01	1.48E-01	1.70E-01	3.62E-01
95	singlet	-84.748779	5.64	45522	219.677	1.52E-02	1.63E-01	2.89E-01	-5.17E-03	3.32E-01
96	singlet	-84.748598	5.65	45562	219.486	1.11E-02	-9.23E-02	-6.56E-02	-2.60E-01	2.83E-01
97	singlet	-84.748080	5.66	45675	218.939	8.76E-04	-5.14E-02	7.02E-03	-6.01E-02	7.94E-02
98	singlet	-84.747558	5.68	45790	218.391	8.67E-03	3.91E-02	1.86E-02	2.45E-01	2.49E-01
99	singlet	-84.747299	5.68	45847	218.121	7.94E-03	-2.07E-01	6.79E-02	-9.70E-02	2.38E-01
100	singlet	-84.746863	5.70	45942	217.666	1.74E-02	1.26E-01	5.43E-02	3.25E-01	3.53E-01
101	singlet	-84.746704	5.70	45977	217.502	1.19E-02	1.23E-01	-6.09E-02	-2.58E-01	2.93E-01
102	singlet	-84.746527	5.71	46016	217.318	1.14E-02	-2.65E-01	5.50E-04	1.09E-01	2.86E-01
103	singlet	-84.746052	5.72	46120	216.826	1.06E-02	1.03E-01	-1.11E-01	2.30E-01	2.76E-01
104	singlet	-84.745812	5.72	46173	216.579	1.37E-02	-2.11E-01	1.31E-01	1.89E-01	3.12E-01
105	singlet	-84.745683	5.73	46201	216.446	2.16E-03	5.02E-03	-1.11E-01	5.41E-02	1.24E-01
106	singlet	-84.745389	5.74	46266	216.144	1.97E-02	-2.81E-02	3.56E-01	1.12E-01	3.74E-01
107	singlet	-84.744746	5.75	46407	215.487	2.41E-02	3.36E-01	-1.08E-01	-2.14E-01	4.13E-01
108	singlet	-84.744386	5.76	46486	215.121	2.11E-02	3.82E-01	2.00E-02	5.71E-02	3.86E-01
109	singlet	-84.744105	5.77	46548	214.835	1.28E-03	-2.93E-02	7.94E-02	-4.34E-02	9.51E-02
110	singlet	-84.743918	5.78	46589	214.647	4.72E-03	1.09E-01	-1.05E-01	-1.01E-01	1.82E-01
111	singlet	-84.743621	5.78	46654	214.347	4.30E-02	-4.20E-01	-3.45E-01	-8.85E-02	5.51E-01
112	singlet	-84.743185	5.80	46750	213.908	5.11E-03	-2.25E-02	1.25E-01	-1.40E-01	1.89E-01
113	singlet	-84.743027	5.80	46784	213.750	1.50E-02	2.42E-01	-6.35E-02	-2.07E-01	3.25E-01
114	singlet	-84.742899	5.80	46812	213.621	2.71E-02	3.69E-01	1.43E-01	1.84E-01	4.37E-01
115	singlet	-84.742502	5.81	46900	213.224	7.76E-03	-4.92E-02	2.27E-01	2.13E-02	2.33E-01
116	singlet	-84.741902	5.83	47031	212.628	1.28E-03	2.67E-02	-4.97E-02	7.63E-02	9.49E-02
117	singlet	-84.741190	5.85	47187	211.923	1.79E-02	-2.63E-01	2.70E-02	2.33E-01	3.53E-01
118	singlet	-84.741102	5.85	47207	211.837	3.89E-02	3.31E-01	8.58E-02	-3.93E-01	5.21E-01
119	singlet	-84.740711	5.86	47293	211.452	1.30E-02	-1.63E-01	-1.14E-01	2.26E-01	3.01E-01
120	singlet	-84.740563	5.87	47325	211.307	1.14E-02	1.82E-01	-2.04E-01	6.49E-02	2.81E-01
121	singlet	-84.740374	5.87	47366	211.122	1.23E-02	-9.78E-02	6.71E-02	-2.68E-01	2.93E-01
122	singlet	-84.740149	5.88	47416	210.902	1.07E-02	-1.70E-01	1.10E-01	-1.82E-01	2.73E-01
123	singlet	-84.739785	5.89	47496	210.547	1.18E-02	-2.23E-01	-1.78E-01	-1.65E-02	2.86E-01
124	singlet	-84.739488	5.90	47561	210.258	8.57E-03	-1.75E-01	-3.83E-02	1.64E-01	2.43E-01
125	singlet	-84.739239	5.90	47616	210.018	1.44E-02	-1.63E-01	-2.17E-01	1.60E-01	3.16E-01
126	singlet	-84.739027	5.91	47662	209.813	9.33E-03	2.36E-01	2.08E-02	-9.08E-02	2.53E-01
127	singlet	-84.738737	5.92	47726	209.532	2.38E-03	-4.84E-02	6.43E-02	9.97E-02	1.28E-01
128	singlet	-84.738157	5.93	47853	208.975	9.12E-02	7.84E-01	7.56E-02	-8.35E-02	7.92E-01
129	singlet	-84.738025	5.94	47882	208.849	5.16E-03	-1.08E-02	9.26E-02	1.63E-01	1.88E-01
130	singlet	-84.737577	5.95	47980	208.420	5.53E-03	1.84E-01	-5.74E-02	2.48E-02	1.94E-01
131	singlet	-84.737517	5.95	47993	208.364	1.41E-02	-2.43E-01	1.82E-01	6.92E-02	3.11E-01
132	singlet	-84.736957	5.97	48117	207.831	4.04E-02	5.24E-01	-2.28E-02	2.61E-02	5.25E-01
133	singlet	-84.736863	5.97	48137	207.742	2.84E-03	-1.47E-03	1.13E-01	-8.16E-02	1.39E-01
134	singlet	-84.736507	5.98	48215	207.405	2.57E-02	-3.78E-01	3.84E-02	-1.76E-01	4.19E-01
135	singlet	-84.735847	6.00	48360	206.784	3.68E-02	4.91E-01	-9.22E-02	-2.62E-02	5.01E-01
136	singlet	-84.735630	6.00	48408	206.581	7.12E-03	3.96E-03	9.45E-02	1.98E-01	2.20E-01
137	singlet	-84.735524	6.00	48431	206.481	3.12E-02	-3.04E-01	3.32E-01	9.42E-02	4.60E-01
138	singlet	-84.734534	6.03	48648	205.559	4.05E-03	-1.49E-01	-5.69E-02	-4.25E-02	1.65E-01
139	singlet	-84.734395	6.04	48679	205.430	1.16E-02	-3.21E-02	-1.72E-03	-2.78E-01	2.80E-01
140	singlet	-84.734114	6.04	48740	205.170	4.49E-02	3.46E-01	2.88E-02	-4.27E-01	5.50E-01
141	singlet	-84.733621	6.06	48849	204.716	3.42E-03	4.30E-03	-6.71E-02	1.36E-01	1.51E-01
142	singlet	-84.733288	6.07	48922	204.411	8.96E-03	6.31E-02	-2.89E-02	2.35E-01	2.45E-01
143	singlet	-84.733246	6.07	48931	204.372	1.94E-02	-2.19E-01	-2.86E-01	1.76E-02	3.61E-01
144	singlet	-84.732860	6.08	49016	204.019	2.35E-02	-2.94E-01	2.67E-01	-6.36E-03	3.97E-01
145	singlet	-84.732132	6.10	49175	203.356	3.41E-02	-2.66E-02	-3.07E-01	3.64E-01	4.77E-01
146	singlet	-84.732002	6.10	49204	203.238	2.34E-02	1.68E-01	-1.38E-01	3.31E-01	3.96E-01
147	singlet	-84.731625	6.11	49287	202.897	2.44E-02	-2.08E-01	-8.57E-02	3.35E-01	4.04E-01
148	singlet	-84.731000	6.13	49424	202.334	1.38E-02	1.50E-01	1.62E-02	-2.63E-01	3.04E-01
149	singlet	-84.730830	6.13	49461	202.181	1.67E-02	-6.65E-02	-1.07E-01	3.09E-01	3.34E-01
150	singlet	-84.730693	6.14	49491	202.058	6.23E-02	4.03E-01	4.95E-01	7.98E-02	6.44E-01
151	singlet	-84.730439	6.14	49547	201.830	2.63E-02	3.07E-01	2.01E-01	1.99E-01	4.18E-01
152	singlet	-84.730230	6.15	49593	201.644	8.45E-03	6.67E-02	-1.95E-01	-1.15E-01	2.36E-01
153	singlet	-84.730110	6.15	49619	201.537	8.20E-03	-1.30E-01	-5.80E-02	-1.84E-01	2.33E-01
154	singlet	-84.729965	6.16	49651	201.408	1.18E-02	-1.40E-01	1.88E-01	-1.51E-01	2.79E-01
155	singlet	-84.729909	6.16	49663	201.358	5.17E-02	-5.42E-03	-5.22E-01	-2.66E-01	5.85E-01
156	singlet	-84.729550	6.17	49742	201.039	9.89E-03	-4.08E-02	-2.34E-01	9.43E-02	2.55E-01
157	singlet	-84.729211	6.18	49816	200.739	5.65E-03	9.28E-02	-1.51E-01	-7.63E-02	1.93E-01
158	singlet	-84.729097	6.18	49841	200.638	1.79E-02	2.73E-01	1.19E-01	-1.72E-01	3.44E-01
159	singlet	-84.728744	6.19	49919	200.326	2.46E-03	-5.88E-02	1.06E-01	3.73E-02	1.27E-01
160	singlet	-84.728469	6.20	49979	200.084	3.81E-02	-4.26E-01	-2.60E-01	-4.34E-02	5.01E-01
161	singlet	-84.728116	6.21	50057	199.775	1.06E-02	9.93E-02	1.71E-01	1.75E-01	2.64E-01
162	singlet	-84.727971	6.21	50089	199.648	5.15E-03	-9.77E-02	-1.35E-01	-7.74E-02	1.84E-01
163	singlet	-84.727750	6.22	50137	199.455	3.60E-03	1.44E-01	-2.17E-02	-4.73E-02	1.53E-01
164	singlet	-84.727463	6.22	50200	199.205	4.50E-03	-5.12E-02	-1.61E-01	3.10E-02	1.71E-01
165	singlet	-84.727110	6.23	50278	198.898	2.17E-02	1.44E-01	2.89E-01	-1.94E-01	3.77E-01
166	singlet	-84.726835	6.24	50338	198.659	1.91E-03	8.25E-03	-4.59E-02	-1.01E-01	1.11E-01
167	singlet	-84.726674	6.25	50373	198.520	9.02E-03	-1.10E-01	-2.13E-01	3.75E-02	2.42E-01
168	singlet	-84.726258	6.26	50465	198.161	4.91E-03	4.75E-02	1.68E-01	3.91E-02	1.79E-01
169	singlet	-84.725949	6.27	50532	197.895	1.61E-03	-7.34E-02	7.17E-02	2.12E-03	1.02E-01
170	singlet	-84.725604	6.27	50608	197.599	1.14E-02	1.81E-01	-8.30E-04	-2.04E-01	2.73E-01
171	singlet	-84.725184	6.29	50700	197.239	5.99E-03	8.90E-03	-1.90E-01	5.20E-02	1.97E-01
172	singlet	-84.725114	6.29	50716	197.180	9.59E-02	2.98E-01	7.29E-01	-4.75E-02	7.89E-01
173	singlet	-84.724634	6.30	50821	196.771	7.13E-03	8.99E-02	1.11E-01	1.60E-01	2.14E-01
174	singlet	-84.724479	6.31	50855	196.639	1.52E-03	-8.88E-02	-2.86E-02	3.38E-02	9.93E-02
175	singlet	-84.723947	6.32	50972	196.189	2.12E-02	3.29E-01	-1.51E-01	7.51E-02	3.70E-01
176	singlet	-84.723541	6.33	51061	195.846	1.44E-02	-1.25E-01	2.20E-01	-1.70E-01	3.05E-01
177	singlet	-84.723358	6.34	51101	195.692	4.26E-02	2.92E-01	3.27E-01	2.86E-01	5.24E-01
178	singlet	-84.723119	6.34	51154	195.492	3.86E-03	-5.79E-02	1.38E-01	-4.76E-02	1.57E-01
179	singlet	-84.722572	6.36	51274	195.034	1.62E-03	-8.23E-02	4.90E-02	-3.52E-02	1.02E-01
180	singlet	-84.722317	6.36	51330	194.821	1.55E-01	-5.34E-02	9.00E-01	4.28E-01	9.98E-01
181	singlet	-84.722129	6.37	51371	194.665	5.98E-03	-1.94E-01	-1.61E-02	1.44E-02	1.95E-01
182	singlet	-84.722005	6.37	51398	194.562	1.67E-02	2.04E-01	1.07E-01	-2.31E-01	3.27E-01
183	singlet	-84.721774	6.38	51449	194.370	2.85E-03	6.16E-02	-1.20E-02	-1.19E-01	1.35E-01
184	singlet	-84.721686	6.38	51468	194.297	1.41E-02	-5.32E-02	-2.87E-01	-7.40E-02	3.01E-01
185	singlet	-84.721415	6.39	51527	194.073	1.65E-02	-8.68E-02	3.06E-01	6.53E-02	3.25E-01
186	singlet	-84.721311	6.39	51550	193.987	6.96E-02	2.12E-01	6.29E-01	-5.39E-02	6.66E-01
187	singlet	-84.721062	6.40	51605	193.781	2.64E-03	-2.70E-02	1.16E-01	5.13E-02	1.29E-01
188	singlet	-84.720607	6.41	51705	193.408	1.52E-02	2.38E-02	-3.05E-01	5.23E-02	3.11E-01
189	singlet	-84.720221	6.42	51790	193.091	1.88E-02	-3.17E-01	-7.41E-02	1.15E-01	3.45E-01
190	singlet	-84.719962	6.43	51846	192.879	3.94E-03	-4.73E-02	7.60E-02	-1.30E-01	1.58E-01
191	singlet	-84.719894	6.43	51861	192.824	3.26E-02	2.44E-01	1.75E-01	-3.41E-01	4.55E-01
192	singlet	-84.719524	6.44	51942	192.523	3.34E-03	-4.77E-02	1.36E-01	1.34E-02	1.45E-01
193	singlet	-84.719389	6.44	51972	192.413	1.25E-02	4.87E-02	6.30E-02	2.70E-01	2.82E-01
194	singlet	-84.719067	6.45	52043	192.151	9.44E-03	-1.03E-01	1.67E-01	-1.44E-01	2.44E-01
195	singlet	-84.718882	6.46	52083	192.002	1.91E-02	2.15E-01	1.26E-01	2.41E-01	3.47E-01
196	singlet	-84.718500	6.47	52167	191.693	1.93E-02	-2.03E-01	2.51E-01	1.33E-01	3.49E-01
197	singlet	-84.718118	6.48	52251	191.386	1.25E-02	-1.09E-01	-2.28E-01	-1.23E-01	2.81E-01
198	singlet	-84.717980	6.48	52281	191.274	1.79E-02	8.95E-02	-3.18E-01	-6.07E-02	3.36E-01
199	singlet	-84.717733	6.49	52336	191.077	1.11E-02	-6.21E-02	4.33E-02	-2.53E-01	2.64E-01
200	singlet	-84.717408	6.50	52407	190.816	5.97E-02	7.86E-02	-5.50E-01	-2.56E-01	6.12E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.66Osc. strength : 5.19E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-5.4332	105a	-0.0315	2.33
104a	-4.3903	105a	-0.0315	97.18

2 singlet∆E (eV): 3.78Osc. strength : 1.39E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-5.4332	106a	0.0942	2.38
104a	-4.3903	106a	0.0942	96.7

3 singlet∆E (eV): 3.94Osc. strength : 2.82E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-4.7349	109a	0.5769	1.83
103a	-4.7173	109a	0.5769	4.69
104a	-4.3903	107a	0.2837	80.33
104a	-4.3903	108a	0.5532	7.77
104a	-4.3903	109a	0.5769	1.18

4 singlet∆E (eV): 4.06Osc. strength : 3.90E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-5.8358	105a	-0.0315	1.92
101a	-4.7349	105a	-0.0315	19.65
103a	-4.7173	105a	-0.0315	75.57

5 singlet∆E (eV): 4.10Osc. strength : 8.02E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-4.7349	107a	0.2837	7.89
101a	-4.7349	108a	0.5532	1.46
103a	-4.7173	106a	0.0942	2.35
103a	-4.7173	107a	0.2837	22.21
103a	-4.7173	108a	0.5532	4.22
104a	-4.3903	108a	0.5532	8.22
104a	-4.3903	109a	0.5769	43.36
104a	-4.3903	111a	0.8116	1.25
104a	-4.3903	113a	0.9314	1.44

6 singlet∆E (eV): 4.17Osc. strength : 1.89E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-4.7349	105a	-0.0315	35.14
101a	-4.7349	106a	0.0942	5.52
101a	-4.7349	107a	0.2837	9.52
101a	-4.7349	108a	0.5532	7.28
101a	-4.7349	109a	0.5769	3.67
101a	-4.7349	110a	0.7928	1.45
101a	-4.7349	111a	0.8116	2.5
101a	-4.7349	114a	1.0137	1.98
102a	-4.7214	105a	-0.0315	3.14
103a	-4.7173	105a	-0.0315	8.94

7 singlet∆E (eV): 4.18Osc. strength : 4.36E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-4.7349	106a	0.0942	1.55
102a	-4.7214	105a	-0.0315	1.24
102a	-4.7214	106a	0.0942	5.38
102a	-4.7214	107a	0.2837	38.83
102a	-4.7214	108a	0.5532	1.13
102a	-4.7214	109a	0.5769	34.2
102a	-4.7214	113a	0.9314	5.06
102a	-4.7214	114a	1.0137	2.27
103a	-4.7173	106a	0.0942	5.51

8 singlet∆E (eV): 4.19Osc. strength : 4.19E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-5.8358	106a	0.0942	1.59
101a	-4.7349	106a	0.0942	13.25
102a	-4.7214	107a	0.2837	3.56
102a	-4.7214	109a	0.5769	3.68
103a	-4.7173	106a	0.0942	66.45
103a	-4.7173	107a	0.2837	3.78
104a	-4.3903	109a	0.5769	1.31

9 singlet∆E (eV): 4.20Osc. strength : 9.57E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-4.7349	105a	-0.0315	3.35
101a	-4.7349	107a	0.2837	10.25
101a	-4.7349	108a	0.5532	5.51
101a	-4.7349	109a	0.5769	2.52
101a	-4.7349	110a	0.7928	1.19
102a	-4.7214	105a	-0.0315	59.76
103a	-4.7173	105a	-0.0315	3.62
103a	-4.7173	106a	0.0942	1.21
103a	-4.7173	107a	0.2837	3.52
103a	-4.7173	108a	0.5532	2.02

10 singlet∆E (eV): 4.21Osc. strength : 1.60E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-4.7349	105a	-0.0315	21.84
101a	-4.7349	106a	0.0942	2.28
101a	-4.7349	107a	0.2837	10.67
101a	-4.7349	108a	0.5532	5.41
101a	-4.7349	109a	0.5769	3.01
101a	-4.7349	110a	0.7928	3.2
102a	-4.7214	105a	-0.0315	34.05
102a	-4.7214	107a	0.2837	1.25
103a	-4.7173	105a	-0.0315	3.47
103a	-4.7173	107a	0.2837	3.76

11 singlet∆E (eV): 4.23Osc. strength : 8.36E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-4.7349	105a	-0.0315	17.88
101a	-4.7349	106a	0.0942	36.97
101a	-4.7349	110a	0.7928	12.94
101a	-4.7349	115a	1.0885	5.05
101a	-4.7349	116a	1.1769	2.37
102a	-4.7214	106a	0.0942	1.32
103a	-4.7173	105a	-0.0315	5.09
103a	-4.7173	106a	0.0942	4.26
103a	-4.7173	110a	0.7928	5.33
103a	-4.7173	115a	1.0885	1.83

12 singlet∆E (eV): 4.27Osc. strength : 1.46E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-4.7349	106a	0.0942	1.23
101a	-4.7349	110a	0.7928	1.34
102a	-4.7214	106a	0.0942	27.2
102a	-4.7214	110a	0.7928	40.47
102a	-4.7214	113a	0.9314	2.39
102a	-4.7214	115a	1.0885	9.89
102a	-4.7214	116a	1.1769	8.04
104a	-4.3903	110a	0.7928	2.68

13 singlet∆E (eV): 4.34Osc. strength : 6.01E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-4.7214	106a	0.0942	14.4
103a	-4.7173	115a	1.0885	1.94
103a	-4.7173	116a	1.1769	1.25
104a	-4.3903	110a	0.7928	72.51
104a	-4.3903	112a	0.8434	1.1

14 singlet∆E (eV): 4.36Osc. strength : 9.56E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-4.7349	106a	0.0942	1.65
102a	-4.7214	106a	0.0942	49.08
102a	-4.7214	107a	0.2837	1.75
102a	-4.7214	110a	0.7928	20.22
102a	-4.7214	113a	0.9314	2.42
102a	-4.7214	115a	1.0885	4.75
102a	-4.7214	116a	1.1769	3.21
104a	-4.3903	108a	0.5532	1.38
104a	-4.3903	110a	0.7928	9.59

15 singlet∆E (eV): 4.36Osc. strength : 3.25E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-5.4332	107a	0.2837	1.84
101a	-4.7349	109a	0.5769	1.86
102a	-4.7214	106a	0.0942	1.5
103a	-4.7173	109a	0.5769	5.25
103a	-4.7173	113a	0.9314	2.74
104a	-4.3903	107a	0.2837	13.34
104a	-4.3903	108a	0.5532	45.41
104a	-4.3903	109a	0.5769	6.89
104a	-4.3903	111a	0.8116	3.66
104a	-4.3903	112a	0.8434	4.4

16 singlet∆E (eV): 4.43Osc. strength : 2.82E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-4.7349	106a	0.0942	34.47
101a	-4.7349	110a	0.7928	21.39
101a	-4.7349	111a	0.8116	2.17
101a	-4.7349	114a	1.0137	1.41
101a	-4.7349	115a	1.0885	5.31
101a	-4.7349	116a	1.1769	3.67
103a	-4.7173	106a	0.0942	11.16
103a	-4.7173	110a	0.7928	8.01
103a	-4.7173	115a	1.0885	2.25
103a	-4.7173	116a	1.1769	1.98

17 singlet∆E (eV): 4.48Osc. strength : 1.46E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-5.4332	107a	0.2837	1.33
100a	-5.4332	108a	0.5532	1.09
101a	-4.7349	107a	0.2837	2.6
101a	-4.7349	108a	0.5532	1.02
101a	-4.7349	109a	0.5769	1.96
103a	-4.7173	107a	0.2837	6.58
103a	-4.7173	108a	0.5532	2.51
103a	-4.7173	109a	0.5769	5.1
104a	-4.3903	108a	0.5532	22.93
104a	-4.3903	109a	0.5769	3.15

Warning: Σc²_i < 50 %

18 singlet∆E (eV): 4.50Osc. strength : 1.08E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-4.7349	107a	0.2837	13.31
103a	-4.7173	107a	0.2837	36.12
103a	-4.7173	109a	0.5769	2.38
103a	-4.7173	114a	1.0137	2.14
104a	-4.3903	109a	0.5769	28.25
104a	-4.3903	111a	0.8116	7.83
104a	-4.3903	114a	1.0137	2.37

19 singlet∆E (eV): 4.55Osc. strength : 4.42E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-5.4332	107a	0.2837	1.53
101a	-4.7349	109a	0.5769	4.08
103a	-4.7173	109a	0.5769	9.55
103a	-4.7173	110a	0.7928	1.01
104a	-4.3903	108a	0.5532	2.65
104a	-4.3903	109a	0.5769	3
104a	-4.3903	111a	0.8116	30.79
104a	-4.3903	113a	0.9314	4.05
104a	-4.3903	114a	1.0137	22.24
104a	-4.3903	115a	1.0885	7.31

20 singlet∆E (eV): 4.59Osc. strength : 6.02E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-4.7349	108a	0.5532	1.61
101a	-4.7349	110a	0.7928	1.83
103a	-4.7173	107a	0.2837	1.13
103a	-4.7173	108a	0.5532	6.85
103a	-4.7173	109a	0.5769	1.41
103a	-4.7173	110a	0.7928	2.79
103a	-4.7173	111a	0.8116	1.18
103a	-4.7173	112a	0.8434	2.98
103a	-4.7173	114a	1.0137	1.45
103a	-4.7173	118a	1.3035	1.21

Warning: Σc²_i < 50 %

21 singlet∆E (eV): 4.63Osc. strength : 4.77E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-4.7349	107a	0.2837	9.78
101a	-4.7349	108a	0.5532	3.47
101a	-4.7349	109a	0.5769	2.01
101a	-4.7349	111a	0.8116	2.83
101a	-4.7349	114a	1.0137	1.85
101a	-4.7349	116a	1.1769	1.12
102a	-4.7214	107a	0.2837	2.45
102a	-4.7214	109a	0.5769	1.87
102a	-4.7214	113a	0.9314	1.29
103a	-4.7173	107a	0.2837	3.97

Warning: Σc²_i < 50 %

22 singlet∆E (eV): 4.64Osc. strength : 3.02E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-4.7349	107a	0.2837	3.25
101a	-4.7349	108a	0.5532	1.3
101a	-4.7349	109a	0.5769	1.86
102a	-4.7214	107a	0.2837	39.59
102a	-4.7214	109a	0.5769	14.8
102a	-4.7214	113a	0.9314	12.22
102a	-4.7214	114a	1.0137	7.37
102a	-4.7214	115a	1.0885	1.3
102a	-4.7214	119a	1.4173	2.51
103a	-4.7173	107a	0.2837	2.24

23 singlet∆E (eV): 4.65Osc. strength : 4.30E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-4.7349	107a	0.2837	22.46
101a	-4.7349	108a	0.5532	3.87
101a	-4.7349	109a	0.5769	1.08
101a	-4.7349	110a	0.7928	4.15
101a	-4.7349	111a	0.8116	1.98
101a	-4.7349	114a	1.0137	7.27
102a	-4.7214	107a	0.2837	2.33
102a	-4.7214	109a	0.5769	3.02
102a	-4.7214	113a	0.9314	2.29
103a	-4.7173	107a	0.2837	5.12

24 singlet∆E (eV): 4.69Osc. strength : 6.89E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-5.4332	105a	-0.0315	2.19
100a	-5.4332	109a	0.5769	1.27
101a	-4.7349	108a	0.5532	2.43
101a	-4.7349	110a	0.7928	5.96
102a	-4.7214	111a	0.8116	1.15
103a	-4.7173	108a	0.5532	5.5
103a	-4.7173	110a	0.7928	20.11
103a	-4.7173	116a	1.1769	1.85
104a	-4.3903	109a	0.5769	3.51
104a	-4.3903	112a	0.8434	3.4

Warning: Σc²_i < 50 %

25 singlet∆E (eV): 4.73Osc. strength : 9.35E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-5.4332	105a	-0.0315	28.34
103a	-4.7173	110a	0.7928	1.41
103a	-4.7173	113a	0.9314	1.06
104a	-4.3903	108a	0.5532	4.5
104a	-4.3903	110a	0.7928	1.05
104a	-4.3903	112a	0.8434	36.2
104a	-4.3903	115a	1.0885	3.22
104a	-4.3903	116a	1.1769	7.37
104a	-4.3903	118a	1.3035	2.56
104a	-4.3903	120a	1.4386	1.49

26 singlet∆E (eV): 4.73Osc. strength : 7.05E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-5.7373	105a	-0.0315	1.63
100a	-5.4332	105a	-0.0315	58.84
104a	-4.3903	105a	-0.0315	1.46
104a	-4.3903	108a	0.5532	1.68
104a	-4.3903	112a	0.8434	27.8
104a	-4.3903	115a	1.0885	1.51

27 singlet∆E (eV): 4.78Osc. strength : 1.74E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-5.4332	105a	-0.0315	1.34
101a	-4.7349	108a	0.5532	3.35
101a	-4.7349	109a	0.5769	2.21
101a	-4.7349	111a	0.8116	2.8
103a	-4.7173	108a	0.5532	12.99
103a	-4.7173	109a	0.5769	5.94
103a	-4.7173	111a	0.8116	10.13
103a	-4.7173	114a	1.0137	2.59
103a	-4.7173	115a	1.0885	1.64
104a	-4.3903	112a	0.8434	5.07

Warning: Σc²_i < 50 %

28 singlet∆E (eV): 4.80Osc. strength : 2.38E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-5.9283	110a	0.7928	1.4
100a	-5.4332	105a	-0.0315	1.9
101a	-4.7349	116a	1.1769	1.27
102a	-4.7214	108a	0.5532	33.52
102a	-4.7214	109a	0.5769	1.46
102a	-4.7214	112a	0.8434	1.84
102a	-4.7214	113a	0.9314	1.54
102a	-4.7214	115a	1.0885	1.1
102a	-4.7214	118a	1.3035	2.62
103a	-4.7173	108a	0.5532	4.62

29 singlet∆E (eV): 4.81Osc. strength : 2.17E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-5.9283	110a	0.7928	1.15
100a	-5.4332	105a	-0.0315	1.4
101a	-4.7349	108a	0.5532	3.89
101a	-4.7349	109a	0.5769	1.46
102a	-4.7214	108a	0.5532	39.18
102a	-4.7214	109a	0.5769	3.33
102a	-4.7214	112a	0.8434	1.73
102a	-4.7214	113a	0.9314	1.28
102a	-4.7214	114a	1.0137	2.77
102a	-4.7214	115a	1.0885	1.24

30 singlet∆E (eV): 4.82Osc. strength : 7.57E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
103a	-4.7173	107a	0.2837	1.9
103a	-4.7173	108a	0.5532	27.4
103a	-4.7173	109a	0.5769	35.24
103a	-4.7173	112a	0.8434	1.44
103a	-4.7173	113a	0.9314	1.57
103a	-4.7173	114a	1.0137	3
103a	-4.7173	119a	1.4173	1.15
104a	-4.3903	112a	0.8434	1.18
104a	-4.3903	113a	0.9314	10.05
104a	-4.3903	114a	1.0137	4.73

31 singlet∆E (eV): 4.84Osc. strength : 5.25E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-4.7349	108a	0.5532	35.48
101a	-4.7349	109a	0.5769	33.38
101a	-4.7349	111a	0.8116	1.46
101a	-4.7349	112a	0.8434	5.06
101a	-4.7349	113a	0.9314	1.65
101a	-4.7349	114a	1.0137	4.28
104a	-4.3903	113a	0.9314	2.3
104a	-4.3903	114a	1.0137	1.58
104a	-4.3903	119a	1.4173	1.08

32 singlet∆E (eV): 4.85Osc. strength : 3.01E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-5.7373	106a	0.0942	1.29
100a	-5.4332	106a	0.0942	87.07
103a	-4.7173	115a	1.0885	1.04
104a	-4.3903	106a	0.0942	2.09
104a	-4.3903	114a	1.0137	1.35

33 singlet∆E (eV): 4.87Osc. strength : 7.32E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-5.4332	106a	0.0942	2.92
101a	-4.7349	108a	0.5532	1.03
101a	-4.7349	111a	0.8116	10.56
103a	-4.7173	108a	0.5532	3.77
103a	-4.7173	110a	0.7928	2.24
103a	-4.7173	111a	0.8116	29.31
103a	-4.7173	113a	0.9314	1.08
103a	-4.7173	115a	1.0885	5.6
104a	-4.3903	113a	0.9314	7.38
104a	-4.3903	114a	1.0137	9.36

34 singlet∆E (eV): 4.89Osc. strength : 2.36E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-4.7349	107a	0.2837	2.68
101a	-4.7349	108a	0.5532	5.78
101a	-4.7349	109a	0.5769	21.03
101a	-4.7349	111a	0.8116	15.69
101a	-4.7349	112a	0.8434	1.04
101a	-4.7349	114a	1.0137	6.44
101a	-4.7349	115a	1.0885	1.14
101a	-4.7349	117a	1.2707	4.84
101a	-4.7349	120a	1.4386	3.41
103a	-4.7173	107a	0.2837	1.03

35 singlet∆E (eV): 4.90Osc. strength : 1.73E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-4.7349	108a	0.5532	1.15
101a	-4.7349	110a	0.7928	6.94
101a	-4.7349	111a	0.8116	1.94
101a	-4.7349	116a	1.1769	1.33
102a	-4.7214	111a	0.8116	9.25
102a	-4.7214	114a	1.0137	2.73
102a	-4.7214	116a	1.1769	1.04
103a	-4.7173	110a	0.7928	16.08
103a	-4.7173	111a	0.8116	1.39
103a	-4.7173	114a	1.0137	5.75

Warning: Σc²_i < 50 %

36 singlet∆E (eV): 4.91Osc. strength : 7.26E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-4.7349	110a	0.7928	3.87
102a	-4.7214	108a	0.5532	1.82
102a	-4.7214	109a	0.5769	3.92
102a	-4.7214	111a	0.8116	32.73
102a	-4.7214	112a	0.8434	1.91
102a	-4.7214	114a	1.0137	10.44
102a	-4.7214	115a	1.0885	3.49
102a	-4.7214	116a	1.1769	5.39
102a	-4.7214	118a	1.3035	8.07
102a	-4.7214	119a	1.4173	1.08

37 singlet∆E (eV): 4.91Osc. strength : 1.72E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-4.7349	111a	0.8116	9.24
101a	-4.7349	112a	0.8434	3.79
101a	-4.7349	114a	1.0137	2.97
101a	-4.7349	115a	1.0885	19.58
101a	-4.7349	116a	1.1769	17.71
101a	-4.7349	117a	1.2707	1.2
101a	-4.7349	118a	1.3035	3.45
101a	-4.7349	121a	1.4720	6.01
103a	-4.7173	112a	0.8434	1.01
103a	-4.7173	115a	1.0885	5.9

38 singlet∆E (eV): 4.94Osc. strength : 4.02E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-4.7214	107a	0.2837	6.71
102a	-4.7214	108a	0.5532	6.75
102a	-4.7214	109a	0.5769	21
102a	-4.7214	111a	0.8116	4.14
102a	-4.7214	113a	0.9314	18
102a	-4.7214	114a	1.0137	5.24
102a	-4.7214	115a	1.0885	9.11
102a	-4.7214	116a	1.1769	1.7
102a	-4.7214	117a	1.2707	2.38
102a	-4.7214	119a	1.4173	15.12

39 singlet∆E (eV): 4.98Osc. strength : 2.43E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-5.8358	105a	-0.0315	12.8
99a	-5.7373	105a	-0.0315	73.72
100a	-5.4332	105a	-0.0315	1.84
103a	-4.7173	105a	-0.0315	1.16
104a	-4.3903	117a	1.2707	1.79

40 singlet∆E (eV): 5.00Osc. strength : 4.46E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-5.7373	105a	-0.0315	3.3
100a	-5.4332	110a	0.7928	5.48
101a	-4.7349	111a	0.8116	3.45
101a	-4.7349	114a	1.0137	2.12
101a	-4.7349	115a	1.0885	4.96
101a	-4.7349	116a	1.1769	3.32
101a	-4.7349	120a	1.4386	1.02
102a	-4.7214	111a	0.8116	1.8
102a	-4.7214	115a	1.0885	2.36
102a	-4.7214	118a	1.3035	3.09

Warning: Σc²_i < 50 %

41 singlet∆E (eV): 5.01Osc. strength : 1.09E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-5.8358	105a	-0.0315	1.1
99a	-5.7373	106a	0.0942	1.99
100a	-5.4332	107a	0.2837	11.99
101a	-4.7349	108a	0.5532	2.33
101a	-4.7349	110a	0.7928	1.45
101a	-4.7349	111a	0.8116	4.16
101a	-4.7349	112a	0.8434	2.02
101a	-4.7349	113a	0.9314	1.42
101a	-4.7349	116a	1.1769	2.38
101a	-4.7349	118a	1.3035	1.93

Warning: Σc²_i < 50 %

42 singlet∆E (eV): 5.01Osc. strength : 1.07E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-5.8358	105a	-0.0315	1.43
99a	-5.7373	106a	0.0942	1.11
100a	-5.4332	107a	0.2837	8.13
102a	-4.7214	108a	0.5532	2.35
102a	-4.7214	111a	0.8116	21.13
102a	-4.7214	115a	1.0885	9.35
102a	-4.7214	116a	1.1769	8.39
102a	-4.7214	117a	1.2707	1.58
102a	-4.7214	118a	1.3035	18.3
102a	-4.7214	122a	1.6050	3.78

43 singlet∆E (eV): 5.02Osc. strength : 3.97E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-5.8358	105a	-0.0315	4.18
100a	-5.4332	107a	0.2837	5.86
100a	-5.4332	110a	0.7928	2.29
101a	-4.7349	111a	0.8116	3.25
101a	-4.7349	112a	0.8434	1.15
101a	-4.7349	113a	0.9314	11.06
101a	-4.7349	114a	1.0137	1.41
101a	-4.7349	115a	1.0885	2.03
101a	-4.7349	119a	1.4173	1.42
101a	-4.7349	120a	1.4386	1.23

Warning: Σc²_i < 50 %

44 singlet∆E (eV): 5.04Osc. strength : 8.49E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-7.0866	106a	0.0942	2.63
94a	-6.2755	105a	-0.0315	1.79
96a	-6.0105	105a	-0.0315	17.86
96a	-6.0105	106a	0.0942	2.29
97a	-5.9283	105a	-0.0315	2.54
98a	-5.8358	105a	-0.0315	40.61
98a	-5.8358	106a	0.0942	2.74
99a	-5.7373	105a	-0.0315	6.34
101a	-4.7349	113a	0.9314	1.62
101a	-4.7349	114a	1.0137	1.01

45 singlet∆E (eV): 5.04Osc. strength : 2.03E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-5.4332	107a	0.2837	15.95
100a	-5.4332	108a	0.5532	1.12
101a	-4.7349	111a	0.8116	12.06
101a	-4.7349	114a	1.0137	4.23
101a	-4.7349	115a	1.0885	4.14
101a	-4.7349	116a	1.1769	2.94
101a	-4.7349	120a	1.4386	1.23
103a	-4.7173	113a	0.9314	4.9
103a	-4.7173	115a	1.0885	4.62
104a	-4.3903	113a	0.9314	4.79

46 singlet∆E (eV): 5.05Osc. strength : 1.78E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-6.0105	105a	-0.0315	1.18
98a	-5.8358	105a	-0.0315	4.57
99a	-5.7373	105a	-0.0315	1.62
100a	-5.4332	107a	0.2837	26.9
100a	-5.4332	108a	0.5532	1.66
101a	-4.7349	111a	0.8116	2.07
101a	-4.7349	114a	1.0137	5.07
102a	-4.7214	111a	0.8116	1.28
103a	-4.7173	109a	0.5769	1.48
103a	-4.7173	114a	1.0137	6.05

47 singlet∆E (eV): 5.10Osc. strength : 7.64E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-6.0105	105a	-0.0315	1.5
99a	-5.7373	106a	0.0942	9.2
101a	-4.7349	111a	0.8116	1.1
101a	-4.7349	112a	0.8434	5.68
103a	-4.7173	108a	0.5532	2.46
103a	-4.7173	110a	0.7928	1.37
103a	-4.7173	111a	0.8116	1.05
103a	-4.7173	112a	0.8434	54.49
104a	-4.3903	113a	0.9314	3.42
104a	-4.3903	117a	1.2707	3.34

48 singlet∆E (eV): 5.10Osc. strength : 3.72E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-6.0105	106a	0.0942	1.26
98a	-5.8358	106a	0.0942	12.69
99a	-5.7373	106a	0.0942	61.23
100a	-5.4332	107a	0.2837	4.75
103a	-4.7173	112a	0.8434	7.92

49 singlet∆E (eV): 5.11Osc. strength : 8.58E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-7.0866	105a	-0.0315	2.11
91a	-7.0866	106a	0.0942	5.35
94a	-6.2755	105a	-0.0315	4.02
96a	-6.0105	105a	-0.0315	31.66
96a	-6.0105	106a	0.0942	3.3
97a	-5.9283	105a	-0.0315	1.78
98a	-5.8358	105a	-0.0315	28.86
98a	-5.8358	106a	0.0942	5.48
99a	-5.7373	105a	-0.0315	7.39
103a	-4.7173	112a	0.8434	1.34

50 singlet∆E (eV): 5.12Osc. strength : 2.13E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-4.7349	108a	0.5532	4.31
101a	-4.7349	109a	0.5769	4.67
101a	-4.7349	110a	0.7928	1.25
101a	-4.7349	111a	0.8116	3.2
101a	-4.7349	112a	0.8434	37.15
101a	-4.7349	113a	0.9314	3.4
101a	-4.7349	114a	1.0137	5.46
101a	-4.7349	123a	1.7053	2.13
102a	-4.7214	112a	0.8434	4.81
103a	-4.7173	108a	0.5532	1.25

51 singlet∆E (eV): 5.13Osc. strength : 4.62E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-5.8358	107a	0.2837	1.23
100a	-5.4332	107a	0.2837	1.54
100a	-5.4332	109a	0.5769	2.3
101a	-4.7349	111a	0.8116	1.83
101a	-4.7349	112a	0.8434	3.25
101a	-4.7349	114a	1.0137	4.99
101a	-4.7349	115a	1.0885	2.38
102a	-4.7214	108a	0.5532	1.2
102a	-4.7214	112a	0.8434	8.81
102a	-4.7214	114a	1.0137	2.39

Warning: Σc²_i < 50 %

52 singlet∆E (eV): 5.13Osc. strength : 6.73E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-4.7349	108a	0.5532	1.14
101a	-4.7349	112a	0.8434	9.11
101a	-4.7349	114a	1.0137	3.3
102a	-4.7214	108a	0.5532	7.99
102a	-4.7214	110a	0.7928	1.69
102a	-4.7214	111a	0.8116	1.36
102a	-4.7214	112a	0.8434	44.24
102a	-4.7214	113a	0.9314	3.61
102a	-4.7214	114a	1.0137	10.59
102a	-4.7214	115a	1.0885	2.12

53 singlet∆E (eV): 5.16Osc. strength : 7.33E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-5.7373	106a	0.0942	2.54
99a	-5.7373	107a	0.2837	1.1
100a	-5.4332	110a	0.7928	2.84
101a	-4.7349	113a	0.9314	1.08
101a	-4.7349	116a	1.1769	7.92
103a	-4.7173	113a	0.9314	4.43
103a	-4.7173	116a	1.1769	23.45
103a	-4.7173	118a	1.3035	1.12
103a	-4.7173	120a	1.4386	2.77
104a	-4.3903	110a	0.7928	1.13

Warning: Σc²_i < 50 %

54 singlet∆E (eV): 5.17Osc. strength : 2.93E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-5.9283	105a	-0.0315	2.2
98a	-5.8358	106a	0.0942	11.74
99a	-5.7373	107a	0.2837	2.49
101a	-4.7349	113a	0.9314	1.5
101a	-4.7349	115a	1.0885	3.33
101a	-4.7349	116a	1.1769	1.87
101a	-4.7349	118a	1.3035	1.3
103a	-4.7173	113a	0.9314	6.44
103a	-4.7173	115a	1.0885	7.86
103a	-4.7173	116a	1.1769	3.75

Warning: Σc²_i < 50 %

55 singlet∆E (eV): 5.18Osc. strength : 1.31E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-6.0105	105a	-0.0315	1.4
96a	-6.0105	106a	0.0942	1.96
97a	-5.9283	105a	-0.0315	8.17
97a	-5.9283	106a	0.0942	1.38
98a	-5.8358	106a	0.0942	47.88
99a	-5.7373	106a	0.0942	12.17
101a	-4.7349	116a	1.1769	1.11
103a	-4.7173	113a	0.9314	3.32
103a	-4.7173	116a	1.1769	2.51
104a	-4.3903	119a	1.4173	2.67

56 singlet∆E (eV): 5.21Osc. strength : 1.40E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-6.0105	105a	-0.0315	1.45
97a	-5.9283	105a	-0.0315	20.44
97a	-5.9283	106a	0.0942	3.42
98a	-5.8358	106a	0.0942	2
98a	-5.8358	107a	0.2837	6.36
99a	-5.7373	107a	0.2837	11.85
100a	-5.4332	108a	0.5532	1.98
100a	-5.4332	109a	0.5769	10.76
101a	-4.7349	111a	0.8116	1.34
103a	-4.7173	111a	0.8116	2.02

57 singlet∆E (eV): 5.22Osc. strength : 4.64E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-6.0105	105a	-0.0315	1.85
97a	-5.9283	105a	-0.0315	28.66
97a	-5.9283	109a	0.5769	1.02
98a	-5.8358	106a	0.0942	4.37
98a	-5.8358	107a	0.2837	1.13
99a	-5.7373	106a	0.0942	3.25
99a	-5.7373	107a	0.2837	22.1
99a	-5.7373	108a	0.5532	1.34
100a	-5.4332	109a	0.5769	1.53
100a	-5.4332	111a	0.8116	2.29

58 singlet∆E (eV): 5.22Osc. strength : 1.49E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-6.0105	105a	-0.0315	1.33
97a	-5.9283	105a	-0.0315	14.74
98a	-5.8358	107a	0.2837	1.52
100a	-5.4332	108a	0.5532	1.13
100a	-5.4332	109a	0.5769	1.09
101a	-4.7349	118a	1.3035	3.43
102a	-4.7214	110a	0.7928	4.36
102a	-4.7214	112a	0.8434	5.62
102a	-4.7214	113a	0.9314	5.73
102a	-4.7214	114a	1.0137	1.24

Warning: Σc²_i < 50 %

59 singlet∆E (eV): 5.23Osc. strength : 2.11E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-5.9283	105a	-0.0315	11.5
99a	-5.7373	107a	0.2837	2.41
102a	-4.7214	110a	0.7928	7.36
102a	-4.7214	112a	0.8434	8.06
102a	-4.7214	113a	0.9314	9.35
102a	-4.7214	115a	1.0885	11.41
102a	-4.7214	116a	1.1769	1.43
103a	-4.7173	113a	0.9314	3.28
103a	-4.7173	115a	1.0885	1.92
103a	-4.7173	116a	1.1769	2.54

60 singlet∆E (eV): 5.23Osc. strength : 6.56E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-5.7373	107a	0.2837	1.44
100a	-5.4332	110a	0.7928	1.12
101a	-4.7349	112a	0.8434	1.08
101a	-4.7349	113a	0.9314	2.92
101a	-4.7349	116a	1.1769	1.25
101a	-4.7349	118a	1.3035	1.06
102a	-4.7214	110a	0.7928	5.27
102a	-4.7214	112a	0.8434	5.47
102a	-4.7214	113a	0.9314	6.65
102a	-4.7214	114a	1.0137	1.21

Warning: Σc²_i < 50 %

61 singlet∆E (eV): 5.24Osc. strength : 3.13E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-4.7349	110a	0.7928	16.26
101a	-4.7349	112a	0.8434	5.39
101a	-4.7349	113a	0.9314	16.42
101a	-4.7349	115a	1.0885	14.34
101a	-4.7349	116a	1.1769	14.56
103a	-4.7173	110a	0.7928	5.94
103a	-4.7173	112a	0.8434	1.67
103a	-4.7173	113a	0.9314	7.07
103a	-4.7173	115a	1.0885	3.34
103a	-4.7173	116a	1.1769	3.57

62 singlet∆E (eV): 5.25Osc. strength : 4.20E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-5.9283	105a	-0.0315	4.31
97a	-5.9283	109a	0.5769	1.78
98a	-5.8358	107a	0.2837	15.43
98a	-5.8358	108a	0.5532	1.07
99a	-5.7373	107a	0.2837	17.45
99a	-5.7373	109a	0.5769	2.69
100a	-5.4332	108a	0.5532	3.1
100a	-5.4332	109a	0.5769	2.75
100a	-5.4332	111a	0.8116	1.3
101a	-4.7349	114a	1.0137	1

63 singlet∆E (eV): 5.30Osc. strength : 5.50E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-5.9283	106a	0.0942	1.37
98a	-5.8358	107a	0.2837	3.67
99a	-5.7373	107a	0.2837	2.41
100a	-5.4332	109a	0.5769	3.55
101a	-4.7349	114a	1.0137	1.17
101a	-4.7349	121a	1.4720	1.09
102a	-4.7214	110a	0.7928	3.54
102a	-4.7214	111a	0.8116	4.16
102a	-4.7214	112a	0.8434	2.61
102a	-4.7214	113a	0.9314	1.48

Warning: Σc²_i < 50 %

64 singlet∆E (eV): 5.30Osc. strength : 3.92E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-4.7349	110a	0.7928	5.2
101a	-4.7349	112a	0.8434	7.2
101a	-4.7349	113a	0.9314	23.4
101a	-4.7349	114a	1.0137	5.43
101a	-4.7349	115a	1.0885	10.02
102a	-4.7214	111a	0.8116	1.52
102a	-4.7214	113a	0.9314	2.66
102a	-4.7214	114a	1.0137	5.57
102a	-4.7214	115a	1.0885	2.47
102a	-4.7214	118a	1.3035	2.23

65 singlet∆E (eV): 5.30Osc. strength : 3.49E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-5.8358	107a	0.2837	3.46
99a	-5.7373	107a	0.2837	2.3
100a	-5.4332	108a	0.5532	1.18
100a	-5.4332	109a	0.5769	3.35
101a	-4.7349	112a	0.8434	2.51
101a	-4.7349	113a	0.9314	7.38
101a	-4.7349	114a	1.0137	4.64
101a	-4.7349	115a	1.0885	3.38
101a	-4.7349	117a	1.2707	1.2
102a	-4.7214	110a	0.7928	3.44

Warning: Σc²_i < 50 %

66 singlet∆E (eV): 5.32Osc. strength : 5.86E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-5.9283	106a	0.0942	6.49
97a	-5.9283	107a	0.2837	8.22
98a	-5.8358	107a	0.2837	5.45
98a	-5.8358	109a	0.5769	1.36
99a	-5.7373	109a	0.5769	3.19
100a	-5.4332	109a	0.5769	4.65
100a	-5.4332	110a	0.7928	1.19
101a	-4.7349	113a	0.9314	1.32
101a	-4.7349	114a	1.0137	2.42
101a	-4.7349	118a	1.3035	3.27

Warning: Σc²_i < 50 %

67 singlet∆E (eV): 5.33Osc. strength : 1.44E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-6.0105	105a	-0.0315	1.07
97a	-5.9283	105a	-0.0315	1.58
97a	-5.9283	106a	0.0942	58.63
97a	-5.9283	107a	0.2837	4.43
97a	-5.9283	108a	0.5532	1.54
99a	-5.7373	107a	0.2837	1.01
101a	-4.7349	113a	0.9314	2.46
103a	-4.7173	113a	0.9314	1.51
103a	-4.7173	118a	1.3035	2.4
103a	-4.7173	121a	1.4720	1.54

68 singlet∆E (eV): 5.35Osc. strength : 1.71E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-6.0105	105a	-0.0315	1.45
96a	-6.0105	106a	0.0942	5.24
102a	-4.7214	109a	0.5769	1.72
102a	-4.7214	110a	0.7928	4.14
102a	-4.7214	112a	0.8434	1.55
102a	-4.7214	113a	0.9314	13.83
102a	-4.7214	115a	1.0885	3
102a	-4.7214	116a	1.1769	25.17
102a	-4.7214	117a	1.2707	5.07
102a	-4.7214	118a	1.3035	5.4

69 singlet∆E (eV): 5.37Osc. strength : 8.41E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-7.0866	105a	-0.0315	1.62
92a	-6.7516	105a	-0.0315	2.81
96a	-6.0105	105a	-0.0315	10.84
96a	-6.0105	106a	0.0942	39.39
98a	-5.8358	107a	0.2837	1.07
100a	-5.4332	109a	0.5769	1.2
101a	-4.7349	113a	0.9314	1.01
101a	-4.7349	114a	1.0137	1.3
101a	-4.7349	116a	1.1769	1.01
101a	-4.7349	117a	1.2707	3.53

70 singlet∆E (eV): 5.37Osc. strength : 2.21E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-6.0105	105a	-0.0315	3.99
96a	-6.0105	106a	0.0942	6.27
97a	-5.9283	106a	0.0942	6.45
97a	-5.9283	107a	0.2837	6.35
98a	-5.8358	106a	0.0942	1.48
98a	-5.8358	107a	0.2837	1.04
99a	-5.7373	109a	0.5769	2.07
100a	-5.4332	110a	0.7928	1.18
100a	-5.4332	111a	0.8116	2.05
101a	-4.7349	117a	1.2707	3.09

Warning: Σc²_i < 50 %

71 singlet∆E (eV): 5.39Osc. strength : 6.42E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-5.9283	106a	0.0942	1.84
97a	-5.9283	107a	0.2837	10.51
97a	-5.9283	108a	0.5532	1.93
99a	-5.7373	109a	0.5769	1.58
100a	-5.4332	108a	0.5532	2.46
101a	-4.7349	114a	1.0137	5.63
101a	-4.7349	115a	1.0885	1.34
101a	-4.7349	117a	1.2707	12.6
101a	-4.7349	120a	1.4386	3.33
101a	-4.7349	121a	1.4720	2.79

Warning: Σc²_i < 50 %

72 singlet∆E (eV): 5.40Osc. strength : 1.34E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-6.0105	106a	0.0942	3.38
97a	-5.9283	106a	0.0942	8.43
97a	-5.9283	107a	0.2837	27.58
97a	-5.9283	108a	0.5532	4.7
98a	-5.8358	107a	0.2837	1.48
98a	-5.8358	108a	0.5532	1.47
98a	-5.8358	109a	0.5769	1.11
99a	-5.7373	109a	0.5769	4.23
100a	-5.4332	109a	0.5769	1.08
101a	-4.7349	114a	1.0137	5.55

73 singlet∆E (eV): 5.42Osc. strength : 1.52E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-6.0105	106a	0.0942	1.57
100a	-5.4332	108a	0.5532	1.01
100a	-5.4332	109a	0.5769	1.1
100a	-5.4332	110a	0.7928	2.97
100a	-5.4332	111a	0.8116	1.55
100a	-5.4332	114a	1.0137	1.24
101a	-4.7349	112a	0.8434	1.4
101a	-4.7349	113a	0.9314	1.52
101a	-4.7349	114a	1.0137	1.77
101a	-4.7349	116a	1.1769	1.65

Warning: Σc²_i < 50 %

74 singlet∆E (eV): 5.44Osc. strength : 2.30E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-5.8358	107a	0.2837	1.5
100a	-5.4332	107a	0.2837	3.91
100a	-5.4332	108a	0.5532	43.23
100a	-5.4332	109a	0.5769	3.4
100a	-5.4332	112a	0.8434	2.16
100a	-5.4332	118a	1.3035	1.4
101a	-4.7349	113a	0.9314	1.29
101a	-4.7349	117a	1.2707	1.13
101a	-4.7349	121a	1.4720	1.69
102a	-4.7214	116a	1.1769	1.69

75 singlet∆E (eV): 5.45Osc. strength : 4.18E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.2755	110a	0.7928	2.64
95a	-6.1918	115a	1.0885	1.42
96a	-6.0105	110a	0.7928	4.3
97a	-5.9283	110a	0.7928	1.37
100a	-5.4332	108a	0.5532	3.42
102a	-4.7214	112a	0.8434	1.82
102a	-4.7214	113a	0.9314	1.61
102a	-4.7214	115a	1.0885	3.82
102a	-4.7214	116a	1.1769	8.66
102a	-4.7214	117a	1.2707	19.99

Warning: Σc²_i < 50 %

76 singlet∆E (eV): 5.46Osc. strength : 8.82E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.2755	106a	0.0942	4.59
94a	-6.2755	110a	0.7928	2.21
94a	-6.2755	115a	1.0885	1.63
95a	-6.1918	105a	-0.0315	13.74
95a	-6.1918	106a	0.0942	13.72
95a	-6.1918	110a	0.7928	16.6
95a	-6.1918	115a	1.0885	4.29
95a	-6.1918	116a	1.1769	2.26
96a	-6.0105	105a	-0.0315	1.39
96a	-6.0105	110a	0.7928	2.25

77 singlet∆E (eV): 5.47Osc. strength : 1.05E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.2755	110a	0.7928	2.4
95a	-6.1918	110a	0.7928	2.42
96a	-6.0105	110a	0.7928	4.13
98a	-5.8358	107a	0.2837	1.92
99a	-5.7373	110a	0.7928	1.55
100a	-5.4332	108a	0.5532	2.05
100a	-5.4332	110a	0.7928	17.57
101a	-4.7349	117a	1.2707	1.06
101a	-4.7349	120a	1.4386	1.64
101a	-4.7349	121a	1.4720	4.33

Warning: Σc²_i < 50 %

78 singlet∆E (eV): 5.48Osc. strength : 4.42E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.2755	106a	0.0942	1.53
94a	-6.2755	110a	0.7928	3.96
95a	-6.1918	105a	-0.0315	2.12
95a	-6.1918	110a	0.7928	3.2
95a	-6.1918	115a	1.0885	1.7
95a	-6.1918	116a	1.1769	1.27
96a	-6.0105	110a	0.7928	7.54
96a	-6.0105	115a	1.0885	1.15
97a	-5.9283	110a	0.7928	2.13
100a	-5.4332	110a	0.7928	1.55

Warning: Σc²_i < 50 %

79 singlet∆E (eV): 5.48Osc. strength : 2.42E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-5.8358	107a	0.2837	5.01
99a	-5.7373	107a	0.2837	1.51
100a	-5.4332	108a	0.5532	7.69
100a	-5.4332	110a	0.7928	8.11
100a	-5.4332	111a	0.8116	1.28
101a	-4.7349	111a	0.8116	1.8
101a	-4.7349	116a	1.1769	2.79
101a	-4.7349	117a	1.2707	6.03
101a	-4.7349	119a	1.4173	2.14
101a	-4.7349	120a	1.4386	3.35

Warning: Σc²_i < 50 %

80 singlet∆E (eV): 5.49Osc. strength : 8.18E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.2755	105a	-0.0315	1.42
95a	-6.1918	106a	0.0942	1.49
95a	-6.1918	110a	0.7928	3.96
96a	-6.0105	107a	0.2837	2.26
96a	-6.0105	110a	0.7928	2.15
96a	-6.0105	115a	1.0885	1.32
100a	-5.4332	108a	0.5532	5.81
101a	-4.7349	118a	1.3035	2.94
101a	-4.7349	119a	1.4173	4.63
102a	-4.7214	115a	1.0885	1.22

Warning: Σc²_i < 50 %

81 singlet∆E (eV): 5.49Osc. strength : 2.40E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-6.1918	105a	-0.0315	3.17
95a	-6.1918	106a	0.0942	2.25
95a	-6.1918	110a	0.7928	3.93
98a	-5.8358	107a	0.2837	1.13
100a	-5.4332	110a	0.7928	5.33
101a	-4.7349	115a	1.0885	1.76
101a	-4.7349	116a	1.1769	1.09
101a	-4.7349	118a	1.3035	30.8
101a	-4.7349	119a	1.4173	2.73
101a	-4.7349	122a	1.6050	5.12

82 singlet∆E (eV): 5.50Osc. strength : 8.29E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-6.1918	105a	-0.0315	2.67
96a	-6.0105	107a	0.2837	1.34
100a	-5.4332	110a	0.7928	29.54
101a	-4.7349	116a	1.1769	1.34
101a	-4.7349	117a	1.2707	5.17
101a	-4.7349	118a	1.3035	7.19
101a	-4.7349	122a	1.6050	1.17
101a	-4.7349	123a	1.7053	1.57
102a	-4.7214	117a	1.2707	4.64
102a	-4.7214	119a	1.4173	3.11

83 singlet∆E (eV): 5.50Osc. strength : 1.13E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-6.1918	105a	-0.0315	1.38
96a	-6.0105	107a	0.2837	5.41
96a	-6.0105	110a	0.7928	1.5
98a	-5.8358	107a	0.2837	23.37
99a	-5.7373	107a	0.2837	4.92
100a	-5.4332	109a	0.5769	34.3
101a	-4.7349	121a	1.4720	1.07
102a	-4.7214	117a	1.2707	1.79
103a	-4.7173	120a	1.4386	2.78

84 singlet∆E (eV): 5.52Osc. strength : 1.02E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.2755	105a	-0.0315	9.54
94a	-6.2755	106a	0.0942	1.24
95a	-6.1918	105a	-0.0315	52.55
95a	-6.1918	106a	0.0942	5.13
95a	-6.1918	110a	0.7928	2.91
95a	-6.1918	115a	1.0885	1.7
96a	-6.0105	105a	-0.0315	1.16
96a	-6.0105	107a	0.2837	2.97
98a	-5.8358	107a	0.2837	1.41
100a	-5.4332	109a	0.5769	1.88

85 singlet∆E (eV): 5.52Osc. strength : 1.35E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.2755	105a	-0.0315	15.35
95a	-6.1918	105a	-0.0315	2.5
96a	-6.0105	105a	-0.0315	1.8
96a	-6.0105	106a	0.0942	1.36
96a	-6.0105	107a	0.2837	5.86
99a	-5.7373	110a	0.7928	4.41
100a	-5.4332	111a	0.8116	1.54
101a	-4.7349	117a	1.2707	2.21
101a	-4.7349	118a	1.3035	1.04
102a	-4.7214	115a	1.0885	2.22

Warning: Σc²_i < 50 %

86 singlet∆E (eV): 5.54Osc. strength : 3.43E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.2755	105a	-0.0315	4.03
95a	-6.1918	109a	0.5769	1.13
96a	-6.0105	107a	0.2837	28.68
98a	-5.8358	107a	0.2837	1.59
99a	-5.7373	110a	0.7928	2.49
100a	-5.4332	109a	0.5769	3.94
100a	-5.4332	111a	0.8116	1.55
101a	-4.7349	121a	1.4720	1.3
102a	-4.7214	116a	1.1769	2.49
102a	-4.7214	117a	1.2707	6.91

87 singlet∆E (eV): 5.55Osc. strength : 2.59E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.2755	105a	-0.0315	30.29
95a	-6.1918	105a	-0.0315	11.94
96a	-6.0105	105a	-0.0315	2.81
96a	-6.0105	106a	0.0942	5.12
96a	-6.0105	110a	0.7928	1.12
99a	-5.7373	110a	0.7928	3.5
100a	-5.4332	111a	0.8116	2.54
100a	-5.4332	115a	1.0885	1.59
102a	-4.7214	120a	1.4386	1.23
102a	-4.7214	121a	1.4720	4.44

88 singlet∆E (eV): 5.56Osc. strength : 2.87E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.2755	105a	-0.0315	11.74
95a	-6.1918	105a	-0.0315	3.82
96a	-6.0105	105a	-0.0315	1.21
96a	-6.0105	106a	0.0942	1.57
96a	-6.0105	107a	0.2837	14.01
101a	-4.7349	119a	1.4173	1.03
102a	-4.7214	116a	1.1769	2.68
102a	-4.7214	120a	1.4386	2.78
102a	-4.7214	121a	1.4720	17.33
102a	-4.7214	122a	1.6050	4.57

89 singlet∆E (eV): 5.57Osc. strength : 1.60E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-4.7349	114a	1.0137	1.23
101a	-4.7349	115a	1.0885	1.28
101a	-4.7349	116a	1.1769	10.44
101a	-4.7349	117a	1.2707	1.37
101a	-4.7349	118a	1.3035	1.14
101a	-4.7349	119a	1.4173	4.22
101a	-4.7349	120a	1.4386	15.53
101a	-4.7349	121a	1.4720	18.35
101a	-4.7349	122a	1.6050	2.93
101a	-4.7349	124a	1.8580	1.04

90 singlet∆E (eV): 5.58Osc. strength : 5.39E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-6.1918	107a	0.2837	4.39
96a	-6.0105	107a	0.2837	14.12
96a	-6.0105	109a	0.5769	1.2
99a	-5.7373	110a	0.7928	12.64
100a	-5.4332	108a	0.5532	1.4
100a	-5.4332	111a	0.8116	11.82
100a	-5.4332	115a	1.0885	7.57
101a	-4.7349	121a	1.4720	3.27
103a	-4.7173	117a	1.2707	1.18
103a	-4.7173	119a	1.4173	5.55

91 singlet∆E (eV): 5.59Osc. strength : 7.27E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-6.0105	107a	0.2837	2.18
100a	-5.4332	108a	0.5532	2.57
100a	-5.4332	109a	0.5769	1.65
101a	-4.7349	117a	1.2707	7.06
101a	-4.7349	120a	1.4386	9.25
103a	-4.7173	116a	1.1769	1.29
103a	-4.7173	117a	1.2707	5.65
103a	-4.7173	120a	1.4386	23.03
103a	-4.7173	122a	1.6050	2.01
103a	-4.7173	123a	1.7053	1.84

92 singlet∆E (eV): 5.62Osc. strength : 1.65E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.4446	105a	-0.0315	1.7
94a	-6.2755	105a	-0.0315	1.14
94a	-6.2755	106a	0.0942	1.36
94a	-6.2755	107a	0.2837	2.02
95a	-6.1918	106a	0.0942	1.44
95a	-6.1918	107a	0.2837	2.9
96a	-6.0105	109a	0.5769	1.72
99a	-5.7373	107a	0.2837	3.01
99a	-5.7373	108a	0.5532	1.21
99a	-5.7373	109a	0.5769	1.66

Warning: Σc²_i < 50 %

93 singlet∆E (eV): 5.62Osc. strength : 3.01E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.4446	105a	-0.0315	1.1
95a	-6.1918	107a	0.2837	1.97
100a	-5.4332	111a	0.8116	3.62
101a	-4.7349	117a	1.2707	1.85
101a	-4.7349	118a	1.3035	2.14
101a	-4.7349	119a	1.4173	25.85
101a	-4.7349	120a	1.4386	12.63
101a	-4.7349	122a	1.6050	15.06
101a	-4.7349	124a	1.8580	1.82
101a	-4.7349	126a	2.0841	1.38

94 singlet∆E (eV): 5.63Osc. strength : 1.81E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-7.0866	106a	0.0942	2.09
92a	-6.7516	105a	-0.0315	15.26
92a	-6.7516	106a	0.0942	1.14
93a	-6.4446	105a	-0.0315	46.33
94a	-6.2755	106a	0.0942	5.75
94a	-6.2755	107a	0.2837	1.51
95a	-6.1918	105a	-0.0315	1.04
96a	-6.0105	106a	0.0942	5.71
97a	-5.9283	110a	0.7928	1.18
99a	-5.7373	109a	0.5769	1.94

95 singlet∆E (eV): 5.64Osc. strength : 1.52E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.7516	105a	-0.0315	1.11
93a	-6.4446	105a	-0.0315	2.37
94a	-6.2755	106a	0.0942	2
94a	-6.2755	107a	0.2837	10.92
95a	-6.1918	107a	0.2837	3.97
95a	-6.1918	108a	0.5532	2.03
95a	-6.1918	109a	0.5769	1.75
96a	-6.0105	107a	0.2837	2.01
96a	-6.0105	108a	0.5532	2.51
96a	-6.0105	110a	0.7928	1.24

Warning: Σc²_i < 50 %

96 singlet∆E (eV): 5.65Osc. strength : 1.11E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.4446	105a	-0.0315	2.62
94a	-6.2755	106a	0.0942	3.68
95a	-6.1918	106a	0.0942	3.17
95a	-6.1918	107a	0.2837	2.93
96a	-6.0105	109a	0.5769	1.05
100a	-5.4332	111a	0.8116	2.88
100a	-5.4332	116a	1.1769	1.21
101a	-4.7349	118a	1.3035	1.28
101a	-4.7349	119a	1.4173	2.91
101a	-4.7349	121a	1.4720	3.41

Warning: Σc²_i < 50 %

97 singlet∆E (eV): 5.66Osc. strength : 8.76E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-6.1918	107a	0.2837	1.48
98a	-5.8358	108a	0.5532	1.28
99a	-5.7373	108a	0.5532	2.02
99a	-5.7373	110a	0.7928	1.46
100a	-5.4332	114a	1.0137	1.24
101a	-4.7349	120a	1.4386	1.72
102a	-4.7214	116a	1.1769	1.71
102a	-4.7214	117a	1.2707	8.9
102a	-4.7214	120a	1.4386	10.15
102a	-4.7214	122a	1.6050	35.48

98 singlet∆E (eV): 5.68Osc. strength : 8.67E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.4446	105a	-0.0315	15.65
94a	-6.2755	105a	-0.0315	1.97
94a	-6.2755	106a	0.0942	28.58
95a	-6.1918	106a	0.0942	19.79
95a	-6.1918	110a	0.7928	2.44
99a	-5.7373	110a	0.7928	2.33
100a	-5.4332	111a	0.8116	1.64
100a	-5.4332	115a	1.0885	1.08
102a	-4.7214	120a	1.4386	1.24
102a	-4.7214	122a	1.6050	3.1

99 singlet∆E (eV): 5.68Osc. strength : 7.94E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-6.1918	106a	0.0942	3.02
95a	-6.1918	107a	0.2837	5.37
97a	-5.9283	107a	0.2837	1.18
98a	-5.8358	108a	0.5532	6.26
98a	-5.8358	109a	0.5769	6.85
99a	-5.7373	108a	0.5532	20.54
99a	-5.7373	109a	0.5769	8.07
99a	-5.7373	111a	0.8116	1.67
99a	-5.7373	115a	1.0885	1.26
100a	-5.4332	112a	0.8434	2.4

100 singlet∆E (eV): 5.70Osc. strength : 1.74E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.4446	105a	-0.0315	6.77
94a	-6.2755	106a	0.0942	12.12
95a	-6.1918	106a	0.0942	17.54
95a	-6.1918	107a	0.2837	11.17
95a	-6.1918	108a	0.5532	2.32
95a	-6.1918	110a	0.7928	6.19
96a	-6.0105	106a	0.0942	1.51
96a	-6.0105	109a	0.5769	1.21
96a	-6.0105	110a	0.7928	1.12
97a	-5.9283	110a	0.7928	2.53

101 singlet∆E (eV): 5.70Osc. strength : 1.19E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.2755	107a	0.2837	1.97
95a	-6.1918	106a	0.0942	3.42
95a	-6.1918	107a	0.2837	5.93
96a	-6.0105	109a	0.5769	2.24
97a	-5.9283	109a	0.5769	1.41
98a	-5.8358	108a	0.5532	3.81
99a	-5.7373	109a	0.5769	1.21
99a	-5.7373	110a	0.7928	1.63
100a	-5.4332	113a	0.9314	3.06
101a	-4.7349	117a	1.2707	3.18

Warning: Σc²_i < 50 %

102 singlet∆E (eV): 5.71Osc. strength : 1.14E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-6.1918	106a	0.0942	15.4
95a	-6.1918	107a	0.2837	9.79
95a	-6.1918	110a	0.7928	2.55
96a	-6.0105	109a	0.5769	3.16
97a	-5.9283	109a	0.5769	1.3
97a	-5.9283	110a	0.7928	1.49
99a	-5.7373	108a	0.5532	11.48
99a	-5.7373	110a	0.7928	1.61
99a	-5.7373	111a	0.8116	2.97
99a	-5.7373	112a	0.8434	1.18

103 singlet∆E (eV): 5.72Osc. strength : 1.06E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-5.9283	107a	0.2837	1.36
100a	-5.4332	112a	0.8434	1.09
101a	-4.7349	122a	1.6050	3.85
102a	-4.7214	114a	1.0137	2.17
102a	-4.7214	120a	1.4386	24.41
102a	-4.7214	121a	1.4720	3.7
102a	-4.7214	123a	1.7053	11.06
102a	-4.7214	125a	2.0016	2.01
102a	-4.7214	126a	2.0841	1.62
103a	-4.7173	117a	1.2707	2.3

104 singlet∆E (eV): 5.72Osc. strength : 1.37E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.4446	105a	-0.0315	1.66
93a	-6.4446	106a	0.0942	1.15
94a	-6.2755	106a	0.0942	2.3
94a	-6.2755	107a	0.2837	3.78
97a	-5.9283	107a	0.2837	1.57
98a	-5.8358	108a	0.5532	2.77
98a	-5.8358	109a	0.5769	1.49
99a	-5.7373	108a	0.5532	15.53
99a	-5.7373	109a	0.5769	1.38
101a	-4.7349	122a	1.6050	2.47

Warning: Σc²_i < 50 %

105 singlet∆E (eV): 5.73Osc. strength : 2.16E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.2755	107a	0.2837	2.24
95a	-6.1918	107a	0.2837	1.11
96a	-6.0105	109a	0.5769	1.21
97a	-5.9283	110a	0.7928	2.21
98a	-5.8358	109a	0.5769	4.36
98a	-5.8358	116a	1.1769	1.15
99a	-5.7373	107a	0.2837	1.93
99a	-5.7373	108a	0.5532	13.41
99a	-5.7373	109a	0.5769	6.64
99a	-5.7373	112a	0.8434	2.11

Warning: Σc²_i < 50 %

106 singlet∆E (eV): 5.74Osc. strength : 1.97E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.7516	105a	-0.0315	1.66
93a	-6.4446	106a	0.0942	1.08
94a	-6.2755	107a	0.2837	4.19
96a	-6.0105	108a	0.5532	1.62
97a	-5.9283	107a	0.2837	1.09
98a	-5.8358	107a	0.2837	1.76
98a	-5.8358	108a	0.5532	3.28
98a	-5.8358	109a	0.5769	7.88
98a	-5.8358	110a	0.7928	2.71
98a	-5.8358	112a	0.8434	1.15

Warning: Σc²_i < 50 %

107 singlet∆E (eV): 5.75Osc. strength : 2.41E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-7.0866	106a	0.0942	1.48
92a	-6.7516	105a	-0.0315	9.84
92a	-6.7516	106a	0.0942	8.89
93a	-6.4446	105a	-0.0315	4.48
93a	-6.4446	106a	0.0942	44.18
94a	-6.2755	105a	-0.0315	1.66
94a	-6.2755	106a	0.0942	1.82
95a	-6.1918	106a	0.0942	2.18
98a	-5.8358	110a	0.7928	2.32
99a	-5.7373	111a	0.8116	2.26

108 singlet∆E (eV): 5.76Osc. strength : 2.11E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.7516	105a	-0.0315	2.11
93a	-6.4446	106a	0.0942	6.32
94a	-6.2755	106a	0.0942	2.85
94a	-6.2755	107a	0.2837	1.01
96a	-6.0105	110a	0.7928	1.75
97a	-5.9283	107a	0.2837	1.67
97a	-5.9283	110a	0.7928	2.83
99a	-5.7373	109a	0.5769	2.2
99a	-5.7373	110a	0.7928	4.68
99a	-5.7373	111a	0.8116	9.14

Warning: Σc²_i < 50 %

109 singlet∆E (eV): 5.77Osc. strength : 1.28E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-5.8358	108a	0.5532	2.6
98a	-5.8358	109a	0.5769	4.44
98a	-5.8358	110a	0.7928	4.68
98a	-5.8358	111a	0.8116	2.13
99a	-5.7373	109a	0.5769	2.85
100a	-5.4332	114a	1.0137	4.21
100a	-5.4332	116a	1.1769	4.59
101a	-4.7349	118a	1.3035	4.56
101a	-4.7349	119a	1.4173	3.29
101a	-4.7349	121a	1.4720	3.58

Warning: Σc²_i < 50 %

110 singlet∆E (eV): 5.78Osc. strength : 4.72E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.7516	105a	-0.0315	1.27
94a	-6.2755	107a	0.2837	2.97
98a	-5.8358	108a	0.5532	4.63
98a	-5.8358	109a	0.5769	4.72
98a	-5.8358	110a	0.7928	11.3
99a	-5.7373	109a	0.5769	2.2
99a	-5.7373	111a	0.8116	7.7
100a	-5.4332	112a	0.8434	1.01
100a	-5.4332	113a	0.9314	2.15
100a	-5.4332	115a	1.0885	1.83

Warning: Σc²_i < 50 %

111 singlet∆E (eV): 5.78Osc. strength : 4.30E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.7516	105a	-0.0315	3.07
93a	-6.4446	105a	-0.0315	2.06
93a	-6.4446	106a	0.0942	3.56
94a	-6.2755	107a	0.2837	7.99
95a	-6.1918	109a	0.5769	1.3
96a	-6.0105	108a	0.5532	2.23
97a	-5.9283	108a	0.5532	1.4
98a	-5.8358	108a	0.5532	1.36
98a	-5.8358	109a	0.5769	1.78
99a	-5.7373	108a	0.5532	4.78

Warning: Σc²_i < 50 %

112 singlet∆E (eV): 5.80Osc. strength : 5.11E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-7.0866	106a	0.0942	1.23
92a	-6.7516	105a	-0.0315	7.94
92a	-6.7516	106a	0.0942	1.97
93a	-6.4446	105a	-0.0315	3.64
93a	-6.4446	106a	0.0942	4.87
93a	-6.4446	107a	0.2837	1.24
94a	-6.2755	106a	0.0942	3.04
97a	-5.9283	107a	0.2837	2.4
97a	-5.9283	110a	0.7928	2.87
98a	-5.8358	108a	0.5532	4.44

Warning: Σc²_i < 50 %

113 singlet∆E (eV): 5.80Osc. strength : 1.50E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-7.0866	106a	0.0942	1.41
92a	-6.7516	105a	-0.0315	7.98
92a	-6.7516	106a	0.0942	1.52
93a	-6.4446	105a	-0.0315	2.88
93a	-6.4446	106a	0.0942	10.22
94a	-6.2755	106a	0.0942	5.38
97a	-5.9283	108a	0.5532	1.58
98a	-5.8358	108a	0.5532	2.55
98a	-5.8358	109a	0.5769	4.46
98a	-5.8358	110a	0.7928	5.39

Warning: Σc²_i < 50 %

114 singlet∆E (eV): 5.80Osc. strength : 2.71E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.7516	105a	-0.0315	3.68
93a	-6.4446	105a	-0.0315	1.1
93a	-6.4446	106a	0.0942	13.24
94a	-6.2755	106a	0.0942	2.14
95a	-6.1918	107a	0.2837	1.2
97a	-5.9283	107a	0.2837	1.07
98a	-5.8358	108a	0.5532	17.7
98a	-5.8358	109a	0.5769	6.76
98a	-5.8358	110a	0.7928	2.46
99a	-5.7373	110a	0.7928	2.31

115 singlet∆E (eV): 5.81Osc. strength : 7.76E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.2755	106a	0.0942	1.2
94a	-6.2755	107a	0.2837	6.91
95a	-6.1918	107a	0.2837	2.26
95a	-6.1918	109a	0.5769	1.18
96a	-6.0105	108a	0.5532	7.02
96a	-6.0105	110a	0.7928	1.04
97a	-5.9283	107a	0.2837	1.18
97a	-5.9283	108a	0.5532	1.89
97a	-5.9283	110a	0.7928	3.1
98a	-5.8358	109a	0.5769	11.41

Warning: Σc²_i < 50 %

116 singlet∆E (eV): 5.83Osc. strength : 1.28E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.2755	110a	0.7928	3.59
95a	-6.1918	107a	0.2837	1.02
98a	-5.8358	108a	0.5532	2.47
98a	-5.8358	110a	0.7928	1.36
98a	-5.8358	111a	0.8116	1.53
99a	-5.7373	110a	0.7928	14.43
99a	-5.7373	111a	0.8116	2.02
99a	-5.7373	115a	1.0885	2.98
100a	-5.4332	112a	0.8434	4.95
100a	-5.4332	113a	0.9314	1.36

Warning: Σc²_i < 50 %

117 singlet∆E (eV): 5.85Osc. strength : 1.79E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-5.8358	109a	0.5769	1.66
98a	-5.8358	111a	0.8116	1.2
99a	-5.7373	110a	0.7928	2.14
100a	-5.4332	115a	1.0885	2.15
101a	-4.7349	119a	1.4173	3.12
102a	-4.7214	120a	1.4386	9.33
102a	-4.7214	123a	1.7053	5.06
102a	-4.7214	124a	1.8580	1.49
102a	-4.7214	125a	2.0016	1.86
103a	-4.7173	119a	1.4173	7.15

Warning: Σc²_i < 50 %

118 singlet∆E (eV): 5.85Osc. strength : 3.89E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-6.1918	118a	1.3035	1.48
95a	-6.1918	121a	1.4720	1.15
96a	-6.0105	108a	0.5532	2.12
96a	-6.0105	115a	1.0885	2.04
96a	-6.0105	116a	1.1769	2.56
97a	-5.9283	116a	1.1769	1.53
100a	-5.4332	113a	0.9314	1.36
100a	-5.4332	115a	1.0885	1.81
101a	-4.7349	117a	1.2707	4.77
101a	-4.7349	119a	1.4173	4.03

Warning: Σc²_i < 50 %

119 singlet∆E (eV): 5.86Osc. strength : 1.30E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.4446	107a	0.2837	2.58
94a	-6.2755	107a	0.2837	3.24
95a	-6.1918	118a	1.3035	1.55
96a	-6.0105	108a	0.5532	4.38
96a	-6.0105	109a	0.5769	2.73
96a	-6.0105	112a	0.8434	1.04
96a	-6.0105	115a	1.0885	2.94
96a	-6.0105	116a	1.1769	1.27
96a	-6.0105	118a	1.3035	1.4
97a	-5.9283	107a	0.2837	1.44

Warning: Σc²_i < 50 %

120 singlet∆E (eV): 5.87Osc. strength : 1.14E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-6.0105	116a	1.1769	1.31
97a	-5.9283	107a	0.2837	1.49
97a	-5.9283	108a	0.5532	6.21
97a	-5.9283	109a	0.5769	2.36
100a	-5.4332	115a	1.0885	1.14
101a	-4.7349	119a	1.4173	6.31
101a	-4.7349	122a	1.6050	2.15
101a	-4.7349	123a	1.7053	3.41
102a	-4.7214	119a	1.4173	4.62
102a	-4.7214	120a	1.4386	15.43

Warning: Σc²_i < 50 %

121 singlet∆E (eV): 5.87Osc. strength : 1.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.2755	110a	0.7928	1.23
95a	-6.1918	107a	0.2837	1.7
95a	-6.1918	115a	1.0885	1.12
95a	-6.1918	118a	1.3035	2.3
95a	-6.1918	121a	1.4720	1.58
96a	-6.0105	108a	0.5532	3.56
96a	-6.0105	109a	0.5769	1.73
96a	-6.0105	115a	1.0885	2.9
96a	-6.0105	116a	1.1769	6.1
97a	-5.9283	107a	0.2837	1.34

Warning: Σc²_i < 50 %

122 singlet∆E (eV): 5.88Osc. strength : 1.07E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.2755	107a	0.2837	2.2
96a	-6.0105	108a	0.5532	4.89
96a	-6.0105	110a	0.7928	2.17
97a	-5.9283	107a	0.2837	3.37
97a	-5.9283	108a	0.5532	17.13
97a	-5.9283	109a	0.5769	2.28
97a	-5.9283	110a	0.7928	4.15
97a	-5.9283	111a	0.8116	1.33
98a	-5.8358	108a	0.5532	3.47
98a	-5.8358	109a	0.5769	3.04

Warning: Σc²_i < 50 %

123 singlet∆E (eV): 5.89Osc. strength : 1.18E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.2755	118a	1.3035	1.05
95a	-6.1918	115a	1.0885	3.97
95a	-6.1918	116a	1.1769	3.67
96a	-6.0105	118a	1.3035	2.09
97a	-5.9283	107a	0.2837	1.11
97a	-5.9283	118a	1.3035	1.45
98a	-5.8358	108a	0.5532	4.12
98a	-5.8358	109a	0.5769	4.87
98a	-5.8358	110a	0.7928	1.72
99a	-5.7373	111a	0.8116	13.81

Warning: Σc²_i < 50 %

124 singlet∆E (eV): 5.90Osc. strength : 8.57E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-6.1918	115a	1.0885	3.49
95a	-6.1918	116a	1.1769	4.82
96a	-6.0105	108a	0.5532	6.64
96a	-6.0105	118a	1.3035	1.93
97a	-5.9283	107a	0.2837	2.03
97a	-5.9283	108a	0.5532	4.63
97a	-5.9283	109a	0.5769	12.41
97a	-5.9283	111a	0.8116	4
97a	-5.9283	112a	0.8434	4.22
97a	-5.9283	118a	1.3035	2.49

Warning: Σc²_i < 50 %

125 singlet∆E (eV): 5.90Osc. strength : 1.44E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.7516	112a	0.8434	1.72
93a	-6.4446	107a	0.2837	3.12
94a	-6.2755	107a	0.2837	4.85
94a	-6.2755	108a	0.5532	4.05
94a	-6.2755	112a	0.8434	2.29
96a	-6.0105	108a	0.5532	12.26
96a	-6.0105	109a	0.5769	1.67
96a	-6.0105	112a	0.8434	4.92
97a	-5.9283	108a	0.5532	1.36
97a	-5.9283	109a	0.5769	7.44

Warning: Σc²_i < 50 %

126 singlet∆E (eV): 5.91Osc. strength : 9.33E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.4446	110a	0.7928	1.42
96a	-6.0105	108a	0.5532	2.81
97a	-5.9283	109a	0.5769	1.09
97a	-5.9283	111a	0.8116	2.31
98a	-5.8358	109a	0.5769	2.63
98a	-5.8358	110a	0.7928	4.06
99a	-5.7373	111a	0.8116	6.53
100a	-5.4332	113a	0.9314	2.27
100a	-5.4332	114a	1.0137	4.24
100a	-5.4332	116a	1.1769	1.6

Warning: Σc²_i < 50 %

127 singlet∆E (eV): 5.92Osc. strength : 2.38E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.4446	110a	0.7928	1.65
94a	-6.2755	118a	1.3035	1.31
95a	-6.1918	115a	1.0885	5.09
95a	-6.1918	116a	1.1769	2.86
96a	-6.0105	110a	0.7928	1.82
96a	-6.0105	118a	1.3035	3.23
96a	-6.0105	121a	1.4720	2.16
97a	-5.9283	108a	0.5532	10.17
97a	-5.9283	109a	0.5769	13.98
97a	-5.9283	111a	0.8116	6.66

Warning: Σc²_i < 50 %

128 singlet∆E (eV): 5.93Osc. strength : 9.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.4446	107a	0.2837	18.1
93a	-6.4446	110a	0.7928	1.38
94a	-6.2755	107a	0.2837	1.02
94a	-6.2755	115a	1.0885	1.93
94a	-6.2755	116a	1.1769	3.19
95a	-6.1918	107a	0.2837	1.76
95a	-6.1918	115a	1.0885	1.68
95a	-6.1918	116a	1.1769	2.96
95a	-6.1918	118a	1.3035	1.73
95a	-6.1918	121a	1.4720	2.14

Warning: Σc²_i < 50 %

129 singlet∆E (eV): 5.94Osc. strength : 5.16E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.4446	107a	0.2837	3.54
94a	-6.2755	110a	0.7928	2.42
94a	-6.2755	118a	1.3035	2.06
95a	-6.1918	115a	1.0885	1.81
95a	-6.1918	116a	1.1769	3.78
96a	-6.0105	108a	0.5532	3.87
96a	-6.0105	109a	0.5769	1.45
96a	-6.0105	110a	0.7928	1.91
96a	-6.0105	112a	0.8434	4.58
96a	-6.0105	116a	1.1769	1.45

Warning: Σc²_i < 50 %

130 singlet∆E (eV): 5.95Osc. strength : 5.53E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.7516	112a	0.8434	1.01
93a	-6.4446	116a	1.1769	1.36
94a	-6.2755	110a	0.7928	4.85
96a	-6.0105	110a	0.7928	8.1
96a	-6.0105	112a	0.8434	3.45
96a	-6.0105	116a	1.1769	1.03
97a	-5.9283	109a	0.5769	1.53
98a	-5.8358	111a	0.8116	2.87
99a	-5.7373	112a	0.8434	1.22
99a	-5.7373	115a	1.0885	1.05

Warning: Σc²_i < 50 %

131 singlet∆E (eV): 5.95Osc. strength : 1.41E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.7516	116a	1.1769	1.12
93a	-6.4446	110a	0.7928	6.66
94a	-6.2755	116a	1.1769	1.59
95a	-6.1918	115a	1.0885	1.12
95a	-6.1918	116a	1.1769	1.47
96a	-6.0105	109a	0.5769	1.74
96a	-6.0105	112a	0.8434	1.32
96a	-6.0105	116a	1.1769	1.69
98a	-5.8358	110a	0.7928	8.17
99a	-5.7373	116a	1.1769	2.22

Warning: Σc²_i < 50 %

132 singlet∆E (eV): 5.97Osc. strength : 4.04E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.4446	107a	0.2837	3.91
93a	-6.4446	116a	1.1769	1.02
96a	-6.0105	109a	0.5769	5.47
96a	-6.0105	110a	0.7928	1.59
97a	-5.9283	108a	0.5532	1.29
97a	-5.9283	111a	0.8116	1.19
98a	-5.8358	109a	0.5769	1.05
98a	-5.8358	110a	0.7928	1.64
98a	-5.8358	111a	0.8116	19.68
98a	-5.8358	114a	1.0137	1.07

Warning: Σc²_i < 50 %

133 singlet∆E (eV): 5.97Osc. strength : 2.84E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.7516	107a	0.2837	3.56
92a	-6.7516	112a	0.8434	1.33
93a	-6.4446	107a	0.2837	3.39
93a	-6.4446	111a	0.8116	1.35
94a	-6.2755	107a	0.2837	2.06
94a	-6.2755	112a	0.8434	2.5
96a	-6.0105	108a	0.5532	9.7
96a	-6.0105	112a	0.8434	12.75
97a	-5.9283	109a	0.5769	3.86
97a	-5.9283	111a	0.8116	7.61

Warning: Σc²_i < 50 %

134 singlet∆E (eV): 5.98Osc. strength : 2.57E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.7516	107a	0.2837	1.22
93a	-6.4446	107a	0.2837	4.26
95a	-6.1918	107a	0.2837	2.5
96a	-6.0105	108a	0.5532	3.6
96a	-6.0105	109a	0.5769	8.49
96a	-6.0105	110a	0.7928	1.12
96a	-6.0105	116a	1.1769	1.44
97a	-5.9283	111a	0.8116	7.32
99a	-5.7373	112a	0.8434	1.58
99a	-5.7373	115a	1.0885	3.95

Warning: Σc²_i < 50 %

135 singlet∆E (eV): 6.00Osc. strength : 3.68E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.4446	107a	0.2837	4.34
96a	-6.0105	111a	0.8116	1.08
96a	-6.0105	112a	0.8434	2.89
98a	-5.8358	108a	0.5532	1.04
98a	-5.8358	111a	0.8116	4.53
99a	-5.7373	115a	1.0885	4.25
99a	-5.7373	116a	1.1769	1.7
100a	-5.4332	118a	1.3035	1.09
101a	-4.7349	124a	1.8580	1.33
102a	-4.7214	121a	1.4720	4.45

Warning: Σc²_i < 50 %

136 singlet∆E (eV): 6.00Osc. strength : 7.12E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.4446	110a	0.7928	1.99
93a	-6.4446	116a	1.1769	1.58
94a	-6.2755	110a	0.7928	1.16
96a	-6.0105	108a	0.5532	1.21
97a	-5.9283	111a	0.8116	11.79
98a	-5.8358	111a	0.8116	3.14
98a	-5.8358	118a	1.3035	1.96
99a	-5.7373	113a	0.9314	1.06
99a	-5.7373	115a	1.0885	1.06
99a	-5.7373	116a	1.1769	1.65

Warning: Σc²_i < 50 %

137 singlet∆E (eV): 6.00Osc. strength : 3.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.4446	107a	0.2837	5.29
93a	-6.4446	110a	0.7928	2.57
96a	-6.0105	108a	0.5532	4.26
96a	-6.0105	109a	0.5769	1.05
96a	-6.0105	111a	0.8116	6.78
96a	-6.0105	115a	1.0885	2.88
97a	-5.9283	108a	0.5532	3.55
97a	-5.9283	109a	0.5769	3.68
97a	-5.9283	110a	0.7928	1.68
97a	-5.9283	111a	0.8116	19.25

138 singlet∆E (eV): 6.03Osc. strength : 4.05E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.7516	106a	0.0942	2.76
93a	-6.4446	107a	0.2837	1.56
93a	-6.4446	110a	0.7928	7.03
93a	-6.4446	116a	1.1769	3.12
94a	-6.2755	107a	0.2837	3.06
95a	-6.1918	107a	0.2837	2.19
96a	-6.0105	109a	0.5769	13.28
96a	-6.0105	111a	0.8116	1.79
96a	-6.0105	115a	1.0885	2.71
98a	-5.8358	110a	0.7928	2.47

Warning: Σc²_i < 50 %

139 singlet∆E (eV): 6.04Osc. strength : 1.16E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.7516	105a	-0.0315	1.45
92a	-6.7516	106a	0.0942	1.92
93a	-6.4446	118a	1.3035	1.95
94a	-6.2755	107a	0.2837	1.48
94a	-6.2755	111a	0.8116	1.39
94a	-6.2755	115a	1.0885	1.99
94a	-6.2755	116a	1.1769	1.6
96a	-6.0105	109a	0.5769	2.5
96a	-6.0105	110a	0.7928	3.05
96a	-6.0105	111a	0.8116	2.15

Warning: Σc²_i < 50 %

140 singlet∆E (eV): 6.04Osc. strength : 4.49E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.7516	107a	0.2837	1.32
93a	-6.4446	107a	0.2837	10.77
93a	-6.4446	110a	0.7928	2.79
93a	-6.4446	118a	1.3035	1.24
94a	-6.2755	107a	0.2837	2.09
95a	-6.1918	107a	0.2837	3.97
96a	-6.0105	109a	0.5769	16.52
96a	-6.0105	111a	0.8116	4.14
96a	-6.0105	112a	0.8434	2.05
96a	-6.0105	115a	1.0885	1.87

Warning: Σc²_i < 50 %

141 singlet∆E (eV): 6.06Osc. strength : 3.42E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.4446	110a	0.7928	2.08
94a	-6.2755	115a	1.0885	1.13
96a	-6.0105	110a	0.7928	1.74
96a	-6.0105	112a	0.8434	1.8
96a	-6.0105	115a	1.0885	2.04
97a	-5.9283	110a	0.7928	1.12
99a	-5.7373	113a	0.9314	1.56
99a	-5.7373	115a	1.0885	6.73
100a	-5.4332	116a	1.1769	1.32
101a	-4.7349	125a	2.0016	1.64

Warning: Σc²_i < 50 %

142 singlet∆E (eV): 6.07Osc. strength : 8.96E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.4446	107a	0.2837	1.19
96a	-6.0105	109a	0.5769	1.21
97a	-5.9283	116a	1.1769	1.65
98a	-5.8358	108a	0.5532	2.09
98a	-5.8358	112a	0.8434	1.71
98a	-5.8358	115a	1.0885	1.01
99a	-5.7373	110a	0.7928	1.59
99a	-5.7373	112a	0.8434	1.4
99a	-5.7373	113a	0.9314	9.5
99a	-5.7373	114a	1.0137	5.34

Warning: Σc²_i < 50 %

143 singlet∆E (eV): 6.07Osc. strength : 1.94E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.7516	105a	-0.0315	1.37
92a	-6.7516	106a	0.0942	2.39
96a	-6.0105	109a	0.5769	3.45
96a	-6.0105	111a	0.8116	3.54
96a	-6.0105	118a	1.3035	1.39
97a	-5.9283	110a	0.7928	1.19
99a	-5.7373	108a	0.5532	1.52
99a	-5.7373	112a	0.8434	8.65
99a	-5.7373	113a	0.9314	8.53
100a	-5.4332	118a	1.3035	5.14

Warning: Σc²_i < 50 %

144 singlet∆E (eV): 6.08Osc. strength : 2.35E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.7516	106a	0.0942	1.08
93a	-6.4446	107a	0.2837	1.59
96a	-6.0105	109a	0.5769	1.56
96a	-6.0105	112a	0.8434	3.55
97a	-5.9283	109a	0.5769	2.5
98a	-5.8358	115a	1.0885	1.56
98a	-5.8358	116a	1.1769	1.26
99a	-5.7373	108a	0.5532	2.93
99a	-5.7373	112a	0.8434	34.29
99a	-5.7373	113a	0.9314	3.76

145 singlet∆E (eV): 6.10Osc. strength : 3.41E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.4446	107a	0.2837	1.84
93a	-6.4446	116a	1.1769	1
94a	-6.2755	108a	0.5532	1.84
96a	-6.0105	111a	0.8116	1.33
96a	-6.0105	112a	0.8434	1.58
96a	-6.0105	115a	1.0885	1.85
97a	-5.9283	108a	0.5532	1.08
97a	-5.9283	115a	1.0885	2.74
97a	-5.9283	116a	1.1769	1.15
98a	-5.8358	110a	0.7928	1.24

Warning: Σc²_i < 50 %

146 singlet∆E (eV): 6.10Osc. strength : 2.34E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-7.0866	105a	-0.0315	7.45
92a	-6.7516	105a	-0.0315	7.24
92a	-6.7516	106a	0.0942	35.91
93a	-6.4446	106a	0.0942	1.43
93a	-6.4446	110a	0.7928	1.21
94a	-6.2755	110a	0.7928	1.74
96a	-6.0105	110a	0.7928	3.34
96a	-6.0105	112a	0.8434	1.54
98a	-5.8358	110a	0.7928	2.42
98a	-5.8358	112a	0.8434	3.03

147 singlet∆E (eV): 6.11Osc. strength : 2.44E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.7516	105a	-0.0315	1.11
93a	-6.4446	115a	1.0885	5.79
93a	-6.4446	116a	1.1769	2.16
93a	-6.4446	118a	1.3035	1.66
94a	-6.2755	110a	0.7928	2.61
94a	-6.2755	118a	1.3035	1.14
95a	-6.1918	115a	1.0885	1.36
96a	-6.0105	110a	0.7928	2.74
96a	-6.0105	111a	0.8116	3.45
96a	-6.0105	115a	1.0885	1.7

Warning: Σc²_i < 50 %

148 singlet∆E (eV): 6.13Osc. strength : 1.38E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.2755	108a	0.5532	4.13
95a	-6.1918	108a	0.5532	3.09
96a	-6.0105	111a	0.8116	1.04
97a	-5.9283	111a	0.8116	2.77
97a	-5.9283	113a	0.9314	1.08
97a	-5.9283	116a	1.1769	1.58
98a	-5.8358	111a	0.8116	1.78
98a	-5.8358	112a	0.8434	18.73
99a	-5.7373	112a	0.8434	1.61
99a	-5.7373	114a	1.0137	9.74

Warning: Σc²_i < 50 %

149 singlet∆E (eV): 6.13Osc. strength : 1.67E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.7516	106a	0.0942	2.79
94a	-6.2755	107a	0.2837	5.81
95a	-6.1918	107a	0.2837	5.2
95a	-6.1918	108a	0.5532	10.88
95a	-6.1918	109a	0.5769	16.06
96a	-6.0105	107a	0.2837	1.38
96a	-6.0105	111a	0.8116	8.41
97a	-5.9283	111a	0.8116	1.15
97a	-5.9283	112a	0.8434	1.31
98a	-5.8358	112a	0.8434	8.04

150 singlet∆E (eV): 6.14Osc. strength : 6.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.7516	106a	0.0942	1.67
94a	-6.2755	107a	0.2837	4.98
94a	-6.2755	109a	0.5769	2.91
94a	-6.2755	114a	1.0137	1.01
95a	-6.1918	108a	0.5532	2.5
95a	-6.1918	109a	0.5769	15.03
96a	-6.0105	107a	0.2837	1.54
96a	-6.0105	111a	0.8116	1.44
96a	-6.0105	112a	0.8434	1.73
96a	-6.0105	113a	0.9314	1.13

Warning: Σc²_i < 50 %

151 singlet∆E (eV): 6.14Osc. strength : 2.63E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.7516	106a	0.0942	1.34
93a	-6.4446	107a	0.2837	1.51
94a	-6.2755	108a	0.5532	3.18
94a	-6.2755	109a	0.5769	1.35
95a	-6.1918	107a	0.2837	1.3
95a	-6.1918	108a	0.5532	1.54
96a	-6.0105	111a	0.8116	2.15
96a	-6.0105	112a	0.8434	1.12
98a	-5.8358	118a	1.3035	1.19
99a	-5.7373	111a	0.8116	1.16

Warning: Σc²_i < 50 %

152 singlet∆E (eV): 6.15Osc. strength : 8.45E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-4.7349	120a	1.4386	2.12
101a	-4.7349	123a	1.7053	11.8
101a	-4.7349	125a	2.0016	17.68
101a	-4.7349	127a	2.1927	2.62
101a	-4.7349	132a	2.6128	1.04
102a	-4.7214	125a	2.0016	4.63
103a	-4.7173	123a	1.7053	2.56
103a	-4.7173	124a	1.8580	3.1
103a	-4.7173	125a	2.0016	11.44
103a	-4.7173	127a	2.1927	3.18

153 singlet∆E (eV): 6.15Osc. strength : 8.20E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.4446	110a	0.7928	1.51
94a	-6.2755	115a	1.0885	1.96
95a	-6.1918	109a	0.5769	1.53
96a	-6.0105	111a	0.8116	1.26
97a	-5.9283	108a	0.5532	2.8
97a	-5.9283	110a	0.7928	2.59
97a	-5.9283	112a	0.8434	2.9
97a	-5.9283	115a	1.0885	1.39
98a	-5.8358	112a	0.8434	3.37
98a	-5.8358	113a	0.9314	3.3

Warning: Σc²_i < 50 %

154 singlet∆E (eV): 6.16Osc. strength : 1.18E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-5.9283	110a	0.7928	1.13
97a	-5.9283	112a	0.8434	1.09
98a	-5.8358	115a	1.0885	2.91
99a	-5.7373	113a	0.9314	3.27
99a	-5.7373	114a	1.0137	1.94
100a	-5.4332	117a	1.2707	1.09
101a	-4.7349	125a	2.0016	3.7
102a	-4.7214	119a	1.4173	1.09
102a	-4.7214	122a	1.6050	2.31
102a	-4.7214	123a	1.7053	5.33

Warning: Σc²_i < 50 %

155 singlet∆E (eV): 6.16Osc. strength : 5.17E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.4446	115a	1.0885	1.9
93a	-6.4446	118a	1.3035	1.03
94a	-6.2755	110a	0.7928	2.27
96a	-6.0105	111a	0.8116	1.22
97a	-5.9283	110a	0.7928	7.24
98a	-5.8358	111a	0.8116	3.42
98a	-5.8358	112a	0.8434	9.65
98a	-5.8358	113a	0.9314	1.61
98a	-5.8358	114a	1.0137	1.65
98a	-5.8358	116a	1.1769	2.98

Warning: Σc²_i < 50 %

156 singlet∆E (eV): 6.17Osc. strength : 9.89E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.4446	110a	0.7928	1.2
95a	-6.1918	108a	0.5532	2.03
96a	-6.0105	111a	0.8116	1.58
97a	-5.9283	113a	0.9314	1.91
98a	-5.8358	113a	0.9314	2.42
99a	-5.7373	110a	0.7928	1.23
99a	-5.7373	113a	0.9314	2.09
99a	-5.7373	114a	1.0137	5.96
100a	-5.4332	117a	1.2707	10.93
100a	-5.4332	118a	1.3035	4.15

Warning: Σc²_i < 50 %

157 singlet∆E (eV): 6.18Osc. strength : 5.65E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.4446	115a	1.0885	1.38
94a	-6.2755	107a	0.2837	2.18
94a	-6.2755	109a	0.5769	10.97
95a	-6.1918	107a	0.2837	5.57
95a	-6.1918	108a	0.5532	13.96
95a	-6.1918	109a	0.5769	11.53
95a	-6.1918	111a	0.8116	1.28
95a	-6.1918	112a	0.8434	1.93
96a	-6.0105	108a	0.5532	1.45
96a	-6.0105	111a	0.8116	5.68

158 singlet∆E (eV): 6.18Osc. strength : 1.79E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.4446	110a	0.7928	8.31
93a	-6.4446	115a	1.0885	2.26
94a	-6.2755	108a	0.5532	2.52
94a	-6.2755	109a	0.5769	1.85
94a	-6.2755	110a	0.7928	2.33
94a	-6.2755	115a	1.0885	1.03
95a	-6.1918	107a	0.2837	1.16
95a	-6.1918	109a	0.5769	1.55
95a	-6.1918	115a	1.0885	1
96a	-6.0105	115a	1.0885	2.94

Warning: Σc²_i < 50 %

159 singlet∆E (eV): 6.19Osc. strength : 2.46E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.4446	107a	0.2837	1.34
93a	-6.4446	115a	1.0885	1.54
93a	-6.4446	118a	1.3035	1.28
95a	-6.1918	108a	0.5532	2.98
96a	-6.0105	111a	0.8116	1.29
97a	-5.9283	108a	0.5532	1.34
97a	-5.9283	110a	0.7928	1.31
98a	-5.8358	112a	0.8434	2.35
98a	-5.8358	113a	0.9314	4.66
98a	-5.8358	115a	1.0885	1.95

Warning: Σc²_i < 50 %

160 singlet∆E (eV): 6.20Osc. strength : 3.81E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.7516	107a	0.2837	4.86
93a	-6.4446	111a	0.8116	1.92
94a	-6.2755	108a	0.5532	4.52
94a	-6.2755	111a	0.8116	1.23
96a	-6.0105	108a	0.5532	3.47
96a	-6.0105	111a	0.8116	1.82
97a	-5.9283	110a	0.7928	3.8
97a	-5.9283	112a	0.8434	1.04
97a	-5.9283	114a	1.0137	1.44
98a	-5.8358	114a	1.0137	1.44

Warning: Σc²_i < 50 %

161 singlet∆E (eV): 6.21Osc. strength : 1.06E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.2755	109a	0.5769	1.47
95a	-6.1918	108a	0.5532	1.03
97a	-5.9283	110a	0.7928	1.23
98a	-5.8358	114a	1.0137	5.29
98a	-5.8358	116a	1.1769	1.43
99a	-5.7373	113a	0.9314	1.08
99a	-5.7373	115a	1.0885	2.13
101a	-4.7349	122a	1.6050	4
101a	-4.7349	123a	1.7053	3.26
101a	-4.7349	126a	2.0841	12.96

Warning: Σc²_i < 50 %

162 singlet∆E (eV): 6.21Osc. strength : 5.15E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.7516	107a	0.2837	1.72
93a	-6.4446	110a	0.7928	4.86
93a	-6.4446	115a	1.0885	1.5
93a	-6.4446	118a	1.3035	1.44
94a	-6.2755	115a	1.0885	1.86
96a	-6.0105	111a	0.8116	4.74
96a	-6.0105	113a	0.9314	2.19
96a	-6.0105	115a	1.0885	4.98
97a	-5.9283	110a	0.7928	4.68
97a	-5.9283	114a	1.0137	1.67

Warning: Σc²_i < 50 %

163 singlet∆E (eV): 6.22Osc. strength : 3.60E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.7516	107a	0.2837	3.23
94a	-6.2755	108a	0.5532	5.04
94a	-6.2755	109a	0.5769	4.83
96a	-6.0105	108a	0.5532	1.55
96a	-6.0105	113a	0.9314	1.61
98a	-5.8358	113a	0.9314	6.05
98a	-5.8358	114a	1.0137	3.35
100a	-5.4332	117a	1.2707	1.42
100a	-5.4332	119a	1.4173	3.36
100a	-5.4332	120a	1.4386	1.26

Warning: Σc²_i < 50 %

164 singlet∆E (eV): 6.22Osc. strength : 4.50E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.4446	107a	0.2837	2.11
94a	-6.2755	108a	0.5532	13.8
94a	-6.2755	109a	0.5769	3.31
95a	-6.1918	108a	0.5532	11.81
95a	-6.1918	111a	0.8116	1.33
95a	-6.1918	112a	0.8434	1.94
96a	-6.0105	111a	0.8116	13.45
97a	-5.9283	112a	0.8434	4.74
97a	-5.9283	115a	1.0885	1.95
98a	-5.8358	115a	1.0885	1.6

165 singlet∆E (eV): 6.23Osc. strength : 2.17E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.7516	107a	0.2837	1.3
93a	-6.4446	110a	0.7928	3.61
96a	-6.0105	112a	0.8434	1.17
97a	-5.9283	111a	0.8116	1.1
97a	-5.9283	113a	0.9314	2.07
97a	-5.9283	114a	1.0137	1.16
98a	-5.8358	110a	0.7928	1.84
98a	-5.8358	111a	0.8116	1.11
98a	-5.8358	112a	0.8434	2.66
98a	-5.8358	114a	1.0137	19.96

Warning: Σc²_i < 50 %

166 singlet∆E (eV): 6.24Osc. strength : 1.91E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.2755	109a	0.5769	7.09
95a	-6.1918	108a	0.5532	1.34
95a	-6.1918	109a	0.5769	3.4
97a	-5.9283	111a	0.8116	1.2
97a	-5.9283	112a	0.8434	5
97a	-5.9283	114a	1.0137	1.01
97a	-5.9283	115a	1.0885	1.81
98a	-5.8358	111a	0.8116	1.66
98a	-5.8358	112a	0.8434	1.33
98a	-5.8358	113a	0.9314	7.48

Warning: Σc²_i < 50 %

167 singlet∆E (eV): 6.25Osc. strength : 9.02E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.7516	107a	0.2837	2.98
94a	-6.2755	108a	0.5532	2.38
94a	-6.2755	109a	0.5769	27.07
94a	-6.2755	112a	0.8434	1.1
95a	-6.1918	108a	0.5532	2.47
95a	-6.1918	109a	0.5769	10.08
95a	-6.1918	112a	0.8434	1.72
95a	-6.1918	113a	0.9314	1.06
96a	-6.0105	111a	0.8116	2.45
96a	-6.0105	113a	0.9314	2.28

168 singlet∆E (eV): 6.26Osc. strength : 4.91E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.2755	109a	0.5769	1.38
95a	-6.1918	108a	0.5532	1.21
95a	-6.1918	109a	0.5769	3.81
95a	-6.1918	111a	0.8116	1.45
96a	-6.0105	112a	0.8434	1.37
97a	-5.9283	108a	0.5532	3.15
97a	-5.9283	112a	0.8434	32.16
97a	-5.9283	113a	0.9314	5.98
97a	-5.9283	120a	1.4386	1.22
98a	-5.8358	112a	0.8434	1.09

169 singlet∆E (eV): 6.27Osc. strength : 1.61E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.2755	108a	0.5532	2.25
95a	-6.1918	108a	0.5532	2.46
96a	-6.0105	111a	0.8116	1.3
98a	-5.8358	116a	1.1769	2.05
100a	-5.4332	121a	1.4720	2.17
102a	-4.7214	122a	1.6050	3.55
102a	-4.7214	123a	1.7053	3.21
102a	-4.7214	124a	1.8580	3.4
102a	-4.7214	125a	2.0016	1.68
102a	-4.7214	127a	2.1927	5.55

Warning: Σc²_i < 50 %

170 singlet∆E (eV): 6.27Osc. strength : 1.14E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.2755	108a	0.5532	1.94
95a	-6.1918	109a	0.5769	1.4
95a	-6.1918	111a	0.8116	1.98
96a	-6.0105	111a	0.8116	1.02
97a	-5.9283	112a	0.8434	3.32
97a	-5.9283	114a	1.0137	3.06
98a	-5.8358	114a	1.0137	5.55
98a	-5.8358	116a	1.1769	1.3
99a	-5.7373	113a	0.9314	1.68
99a	-5.7373	118a	1.3035	2.69

Warning: Σc²_i < 50 %

171 singlet∆E (eV): 6.29Osc. strength : 5.99E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-5.9283	114a	1.0137	8.34
97a	-5.9283	115a	1.0885	3.98
97a	-5.9283	116a	1.1769	1.5
98a	-5.8358	114a	1.0137	4.91
99a	-5.7373	116a	1.1769	8.9
100a	-5.4332	118a	1.3035	2.09
100a	-5.4332	120a	1.4386	16.32
100a	-5.4332	121a	1.4720	6.48
101a	-4.7349	127a	2.1927	2.09
103a	-4.7173	125a	2.0016	1.24

172 singlet∆E (eV): 6.29Osc. strength : 9.59E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.4446	108a	0.5532	1.25
93a	-6.4446	110a	0.7928	1.69
93a	-6.4446	115a	1.0885	1.89
95a	-6.1918	111a	0.8116	4.08
96a	-6.0105	110a	0.7928	1.18
96a	-6.0105	113a	0.9314	1.28
96a	-6.0105	114a	1.0137	2.87
97a	-5.9283	110a	0.7928	4.31
97a	-5.9283	112a	0.8434	2.61
97a	-5.9283	113a	0.9314	6.96

Warning: Σc²_i < 50 %

173 singlet∆E (eV): 6.30Osc. strength : 7.13E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.2755	115a	1.0885	1.24
97a	-5.9283	114a	1.0137	7.01
97a	-5.9283	115a	1.0885	4.15
97a	-5.9283	116a	1.1769	1.21
98a	-5.8358	113a	0.9314	1.8
98a	-5.8358	114a	1.0137	1.52
98a	-5.8358	115a	1.0885	2.63
98a	-5.8358	116a	1.1769	10.25
98a	-5.8358	118a	1.3035	8.73
98a	-5.8358	121a	1.4720	1.1

Warning: Σc²_i < 50 %

174 singlet∆E (eV): 6.31Osc. strength : 1.52E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-6.1918	108a	0.5532	1.03
95a	-6.1918	111a	0.8116	8.22
97a	-5.9283	110a	0.7928	1.23
97a	-5.9283	112a	0.8434	2.26
97a	-5.9283	113a	0.9314	7.76
97a	-5.9283	114a	1.0137	5.35
97a	-5.9283	115a	1.0885	7.64
97a	-5.9283	116a	1.1769	1.05
98a	-5.8358	113a	0.9314	4.56
98a	-5.8358	115a	1.0885	1.02

Warning: Σc²_i < 50 %

175 singlet∆E (eV): 6.32Osc. strength : 2.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.7516	107a	0.2837	4.87
95a	-6.1918	111a	0.8116	16.25
96a	-6.0105	113a	0.9314	1.27
98a	-5.8358	114a	1.0137	1.97
99a	-5.7373	116a	1.1769	2.67
99a	-5.7373	117a	1.2707	3.34
100a	-5.4332	119a	1.4173	11.08
100a	-5.4332	120a	1.4386	4.45
100a	-5.4332	122a	1.6050	2.34
102a	-4.7214	124a	1.8580	4.96

176 singlet∆E (eV): 6.33Osc. strength : 1.44E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.7516	107a	0.2837	7.65
93a	-6.4446	109a	0.5769	6.05
93a	-6.4446	110a	0.7928	1.27
94a	-6.2755	108a	0.5532	10.05
95a	-6.1918	111a	0.8116	10.7
96a	-6.0105	111a	0.8116	1.71
96a	-6.0105	113a	0.9314	2.28
96a	-6.0105	114a	1.0137	1.25
97a	-5.9283	113a	0.9314	2.4
97a	-5.9283	114a	1.0137	1.5

Warning: Σc²_i < 50 %

177 singlet∆E (eV): 6.34Osc. strength : 4.26E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.7516	107a	0.2837	5.09
93a	-6.4446	108a	0.5532	2.26
93a	-6.4446	111a	0.8116	1.14
94a	-6.2755	108a	0.5532	3.5
96a	-6.0105	111a	0.8116	1.96
96a	-6.0105	114a	1.0137	2.89
97a	-5.9283	113a	0.9314	3.06
98a	-5.8358	118a	1.3035	1.74
99a	-5.7373	116a	1.1769	2.5
100a	-5.4332	119a	1.4173	4.46

Warning: Σc²_i < 50 %

178 singlet∆E (eV): 6.34Osc. strength : 3.86E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.7516	107a	0.2837	7.94
93a	-6.4446	108a	0.5532	1.36
93a	-6.4446	109a	0.5769	2.07
94a	-6.2755	108a	0.5532	3.95
96a	-6.0105	113a	0.9314	1.33
97a	-5.9283	113a	0.9314	8.84
97a	-5.9283	114a	1.0137	5.14
98a	-5.8358	114a	1.0137	1.73
98a	-5.8358	118a	1.3035	4.19
99a	-5.7373	112a	0.8434	1.03

Warning: Σc²_i < 50 %

179 singlet∆E (eV): 6.36Osc. strength : 1.62E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.7516	107a	0.2837	2.8
93a	-6.4446	108a	0.5532	6.97
93a	-6.4446	109a	0.5769	8.84
95a	-6.1918	108a	0.5532	1.8
95a	-6.1918	111a	0.8116	4.46
96a	-6.0105	113a	0.9314	2.07
96a	-6.0105	114a	1.0137	5.04
96a	-6.0105	115a	1.0885	2.15
97a	-5.9283	113a	0.9314	2.13
97a	-5.9283	114a	1.0137	2.43

Warning: Σc²_i < 50 %

180 singlet∆E (eV): 6.36Osc. strength : 1.55E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.7516	107a	0.2837	1.02
97a	-5.9283	110a	0.7928	1.36
97a	-5.9283	112a	0.8434	2.84
97a	-5.9283	113a	0.9314	9.9
97a	-5.9283	115a	1.0885	3.45
97a	-5.9283	116a	1.1769	2.82
98a	-5.8358	113a	0.9314	2.92
98a	-5.8358	115a	1.0885	2.94
98a	-5.8358	116a	1.1769	7.34
99a	-5.7373	116a	1.1769	2.08

Warning: Σc²_i < 50 %

181 singlet∆E (eV): 6.37Osc. strength : 5.98E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.4446	108a	0.5532	8.56
93a	-6.4446	109a	0.5769	8.45
93a	-6.4446	111a	0.8116	1.26
94a	-6.2755	111a	0.8116	6.84
95a	-6.1918	111a	0.8116	6.37
96a	-6.0105	114a	1.0137	7.6
97a	-5.9283	113a	0.9314	2.68
97a	-5.9283	114a	1.0137	1.4
98a	-5.8358	113a	0.9314	1.58
98a	-5.8358	114a	1.0137	2.31

Warning: Σc²_i < 50 %

182 singlet∆E (eV): 6.37Osc. strength : 1.67E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.2755	109a	0.5769	2.21
96a	-6.0105	113a	0.9314	3.32
97a	-5.9283	113a	0.9314	1.61
97a	-5.9283	114a	1.0137	4.49
98a	-5.8358	118a	1.3035	1.18
99a	-5.7373	117a	1.2707	9.84
99a	-5.7373	119a	1.4173	2.07
100a	-5.4332	119a	1.4173	1.67
100a	-5.4332	122a	1.6050	6.2
101a	-4.7349	124a	1.8580	4.42

Warning: Σc²_i < 50 %

183 singlet∆E (eV): 6.38Osc. strength : 2.85E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.4446	109a	0.5769	1.65
95a	-6.1918	111a	0.8116	2.3
96a	-6.0105	112a	0.8434	1.13
96a	-6.0105	114a	1.0137	2.24
97a	-5.9283	112a	0.8434	3.77
97a	-5.9283	113a	0.9314	6.58
97a	-5.9283	114a	1.0137	11.48
98a	-5.8358	113a	0.9314	2.02
98a	-5.8358	115a	1.0885	2.38
98a	-5.8358	117a	1.2707	1.06

Warning: Σc²_i < 50 %

184 singlet∆E (eV): 6.38Osc. strength : 1.41E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.4446	108a	0.5532	1.79
93a	-6.4446	109a	0.5769	7.04
96a	-6.0105	114a	1.0137	1.11
97a	-5.9283	113a	0.9314	1.39
97a	-5.9283	115a	1.0885	1.16
97a	-5.9283	116a	1.1769	1.43
98a	-5.8358	118a	1.3035	2.11
100a	-5.4332	122a	1.6050	3.14
101a	-4.7349	125a	2.0016	1.47
101a	-4.7349	126a	2.0841	7.23

Warning: Σc²_i < 50 %

185 singlet∆E (eV): 6.39Osc. strength : 1.65E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.7516	107a	0.2837	1.04
94a	-6.2755	109a	0.5769	1.18
95a	-6.1918	111a	0.8116	2.76
96a	-6.0105	113a	0.9314	5.56
97a	-5.9283	111a	0.8116	1.22
97a	-5.9283	113a	0.9314	1.67
97a	-5.9283	115a	1.0885	1.54
97a	-5.9283	116a	1.1769	2.45
98a	-5.8358	118a	1.3035	1.05
99a	-5.7373	117a	1.2707	19.66

Warning: Σc²_i < 50 %

186 singlet∆E (eV): 6.39Osc. strength : 6.96E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.4446	107a	0.2837	1.15
93a	-6.4446	109a	0.5769	6.12
94a	-6.2755	111a	0.8116	5.61
96a	-6.0105	113a	0.9314	4.42
97a	-5.9283	112a	0.8434	3.34
97a	-5.9283	113a	0.9314	2.24
97a	-5.9283	114a	1.0137	2.49
97a	-5.9283	115a	1.0885	8.73
97a	-5.9283	117a	1.2707	1.07
98a	-5.8358	115a	1.0885	1.84

Warning: Σc²_i < 50 %

187 singlet∆E (eV): 6.40Osc. strength : 2.64E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.7516	107a	0.2837	3.55
93a	-6.4446	108a	0.5532	1.93
94a	-6.2755	109a	0.5769	4.09
94a	-6.2755	111a	0.8116	1.56
95a	-6.1918	108a	0.5532	1.59
95a	-6.1918	111a	0.8116	1.73
96a	-6.0105	113a	0.9314	26.82
97a	-5.9283	114a	1.0137	1.45
97a	-5.9283	115a	1.0885	1.39
101a	-4.7349	126a	2.0841	4.55

Warning: Σc²_i < 50 %

188 singlet∆E (eV): 6.41Osc. strength : 1.52E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.4446	110a	0.7928	1.35
96a	-6.0105	113a	0.9314	2.69
96a	-6.0105	114a	1.0137	3.42
96a	-6.0105	115a	1.0885	1.06
97a	-5.9283	112a	0.8434	1.02
97a	-5.9283	116a	1.1769	5.62
98a	-5.8358	113a	0.9314	2.29
98a	-5.8358	117a	1.2707	6.29
98a	-5.8358	118a	1.3035	2.79
99a	-5.7373	118a	1.3035	4.26

Warning: Σc²_i < 50 %

189 singlet∆E (eV): 6.42Osc. strength : 1.88E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.4446	107a	0.2837	1.58
93a	-6.4446	108a	0.5532	6.11
93a	-6.4446	111a	0.8116	1.04
94a	-6.2755	109a	0.5769	1.45
94a	-6.2755	111a	0.8116	7
94a	-6.2755	113a	0.9314	1.27
95a	-6.1918	109a	0.5769	1.66
95a	-6.1918	111a	0.8116	4.09
95a	-6.1918	113a	0.9314	2.32
96a	-6.0105	113a	0.9314	1.81

Warning: Σc²_i < 50 %

190 singlet∆E (eV): 6.43Osc. strength : 3.94E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.2755	111a	0.8116	3.04
100a	-5.4332	122a	1.6050	1.07
101a	-4.7349	125a	2.0016	8.31
101a	-4.7349	126a	2.0841	7.78
101a	-4.7349	127a	2.1927	21.02
101a	-4.7349	129a	2.3838	6.18
101a	-4.7349	130a	2.4239	4.67
101a	-4.7349	132a	2.6128	1.02
103a	-4.7173	125a	2.0016	4.78
103a	-4.7173	126a	2.0841	5.08

191 singlet∆E (eV): 6.43Osc. strength : 3.26E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.7516	107a	0.2837	1.43
93a	-6.4446	108a	0.5532	9.2
93a	-6.4446	111a	0.8116	1.08
93a	-6.4446	112a	0.8434	1.22
96a	-6.0105	113a	0.9314	2.99
96a	-6.0105	114a	1.0137	5.78
97a	-5.9283	113a	0.9314	1.66
97a	-5.9283	115a	1.0885	5.32
97a	-5.9283	116a	1.1769	13.54
97a	-5.9283	118a	1.3035	2.67

Warning: Σc²_i < 50 %

192 singlet∆E (eV): 6.44Osc. strength : 3.34E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.7516	107a	0.2837	1.88
92a	-6.7516	110a	0.7928	1.14
93a	-6.4446	109a	0.5769	14.81
93a	-6.4446	111a	0.8116	1.9
94a	-6.2755	108a	0.5532	1.08
94a	-6.2755	110a	0.7928	1.15
94a	-6.2755	111a	0.8116	7.82
95a	-6.1918	111a	0.8116	1.48
95a	-6.1918	114a	1.0137	1.56
96a	-6.0105	110a	0.7928	1.15

Warning: Σc²_i < 50 %

193 singlet∆E (eV): 6.44Osc. strength : 1.25E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.4446	108a	0.5532	15.5
93a	-6.4446	109a	0.5769	3.36
93a	-6.4446	112a	0.8434	1.08
93a	-6.4446	116a	1.1769	1.1
94a	-6.2755	108a	0.5532	1.99
94a	-6.2755	111a	0.8116	18.88
95a	-6.1918	110a	0.7928	1.05
96a	-6.0105	112a	0.8434	2.53
96a	-6.0105	113a	0.9314	1.11
96a	-6.0105	114a	1.0137	1.67

Warning: Σc²_i < 50 %

194 singlet∆E (eV): 6.45Osc. strength : 9.44E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.2755	111a	0.8116	5.22
97a	-5.9283	116a	1.1769	1.15
97a	-5.9283	117a	1.2707	1.1
98a	-5.8358	117a	1.2707	9.69
99a	-5.7373	117a	1.2707	1.89
99a	-5.7373	121a	1.4720	2.22
100a	-5.4332	122a	1.6050	1.07
100a	-5.4332	123a	1.7053	4.34
101a	-4.7349	126a	2.0841	1.53
101a	-4.7349	127a	2.1927	7.12

Warning: Σc²_i < 50 %

195 singlet∆E (eV): 6.46Osc. strength : 1.91E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.7516	107a	0.2837	2.16
92a	-6.7516	110a	0.7928	1.79
93a	-6.4446	107a	0.2837	2
93a	-6.4446	108a	0.5532	4.8
93a	-6.4446	109a	0.5769	5.97
93a	-6.4446	110a	0.7928	3.86
93a	-6.4446	112a	0.8434	1.39
93a	-6.4446	115a	1.0885	5.36
94a	-6.2755	110a	0.7928	3.47
95a	-6.1918	110a	0.7928	3.5

Warning: Σc²_i < 50 %

196 singlet∆E (eV): 6.47Osc. strength : 1.93E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-7.0866	107a	0.2837	1.47
92a	-6.7516	107a	0.2837	2.58
93a	-6.4446	109a	0.5769	4.21
93a	-6.4446	111a	0.8116	2.9
94a	-6.2755	111a	0.8116	1.43
96a	-6.0105	114a	1.0137	1.99
96a	-6.0105	118a	1.3035	1.18
97a	-5.9283	117a	1.2707	1.06
97a	-5.9283	118a	1.3035	2.38
98a	-5.8358	116a	1.1769	1.78

Warning: Σc²_i < 50 %

197 singlet∆E (eV): 6.48Osc. strength : 1.25E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-7.0866	105a	-0.0315	1.52
91a	-7.0866	106a	0.0942	1.56
91a	-7.0866	107a	0.2837	16.93
91a	-7.0866	108a	0.5532	1.63
91a	-7.0866	112a	0.8434	1.79
92a	-6.7516	107a	0.2837	1.38
93a	-6.4446	109a	0.5769	2.19
93a	-6.4446	111a	0.8116	4.44
94a	-6.2755	111a	0.8116	2.41
95a	-6.1918	111a	0.8116	1.19

Warning: Σc²_i < 50 %

198 singlet∆E (eV): 6.48Osc. strength : 1.79E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-7.0866	107a	0.2837	1.02
92a	-6.7516	107a	0.2837	1.05
93a	-6.4446	108a	0.5532	9.48
93a	-6.4446	109a	0.5769	1.43
94a	-6.2755	108a	0.5532	1.75
94a	-6.2755	111a	0.8116	1.5
94a	-6.2755	112a	0.8434	5.41
94a	-6.2755	113a	0.9314	1.37
95a	-6.1918	113a	0.9314	1.74
96a	-6.0105	112a	0.8434	5.1

Warning: Σc²_i < 50 %

199 singlet∆E (eV): 6.49Osc. strength : 1.11E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.4446	109a	0.5769	1.99
93a	-6.4446	111a	0.8116	1.03
94a	-6.2755	111a	0.8116	1.05
95a	-6.1918	112a	0.8434	2.76
95a	-6.1918	114a	1.0137	1.05
97a	-5.9283	118a	1.3035	8.15
98a	-5.8358	117a	1.2707	3.96
98a	-5.8358	119a	1.4173	2.53
99a	-5.7373	119a	1.4173	1.55
99a	-5.7373	120a	1.4386	4.58

Warning: Σc²_i < 50 %

200 singlet∆E (eV): 6.50Osc. strength : 5.97E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-7.0866	107a	0.2837	9.24
93a	-6.4446	109a	0.5769	1.51
94a	-6.2755	108a	0.5532	2.65
94a	-6.2755	109a	0.5769	1.17
94a	-6.2755	112a	0.8434	17.63
95a	-6.1918	109a	0.5769	1.3
95a	-6.1918	112a	0.8434	5.13
95a	-6.1918	113a	0.9314	5.13
96a	-6.0105	112a	0.8434	5.23
96a	-6.0105	114a	1.0137	2.93

Final results


Total Energy	-2311.74295574	Eh
Final Single Point Energy	-2311.67015702
CPCM Dielectric	-0.87789949	Eh
Nuclear Repulsion	2669.59952833	Eh

Report data

This HTML file

Title:	/Principal_dataset/3a 3a-f-anion_methanol__TDDFT
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328897
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C15H9ClN6O2S2
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