/Principal_dataset/3f 3f-f_

JOB |

Atomic coordinates [Å]

43
/Principal_dataset/3f 3f-f__TDDFT
S	-4.265450	-4.125730	-1.989860
S	5.664430	-1.567080	-1.598320
H	-1.124720	3.924320	2.344280
N	-1.144940	-0.322340	-1.908530
N	1.940970	-3.264780	1.144400
O	-0.854340	-3.619650	1.487210
O	1.339440	0.714550	-1.383680
C	0.143600	-1.061760	0.678720
C	-1.841420	2.131310	1.409490
C	-1.497000	0.859960	0.970730
C	-0.880500	2.925180	2.002430
C	-0.213840	0.356670	1.101400
C	0.407270	2.440070	2.178290
C	0.737260	1.161760	1.748570
C	1.476470	-1.214510	-0.020230
C	1.963520	-0.250930	-0.938920
C	2.286920	-2.279450	0.300460
N	3.280260	-0.417210	-1.368650
N	3.550890	-2.357790	-0.228000
C	4.114190	-1.428670	-1.048990
N	-2.519020	-2.158870	-1.787800
C	-3.029450	-3.309300	-1.265840
C	-1.507790	-1.413300	-1.232730
N	-2.416620	-3.705720	-0.129540
C	-0.956330	-1.810140	-0.031210
C	-1.363080	-3.058680	0.513800
H	-2.954560	-1.866140	-2.648560
H	4.154220	-3.133130	-0.002340
H	-1.541410	-0.132540	-2.811110
H	-0.301100	0.203900	-1.639480
H	0.956950	-3.406820	1.391350
H	2.556080	-4.048000	1.272070
H	-2.725080	-4.576880	0.276290
H	3.634550	0.283880	-2.002550
H	0.255720	-1.592700	1.630240
H	-2.855580	2.490410	1.284010
H	-2.258510	0.238170	0.518460
H	1.148310	3.061600	2.661780
O	1.960690	0.614430	1.943540
C	2.963920	1.406340	2.529460
H	3.860340	0.788750	2.556610
H	3.163090	2.303660	1.934320
H	2.700130	1.701560	3.550590

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C22	1.648775
S2	C20	1.650504
H3	C11	1.083875
N4	H30	1.030234
N4	H29	1.003924
N4	C23	1.333626
N5	C17	1.342681
N5	H31	1.024429
N5	H32	1.004039
O6	C26	1.233301
O7	C16	1.232655
C8	H35	1.095381
C8	C12	1.522618
C8	C25	1.507952
C8	C15	1.512748
C9	H36	1.083152
C9	C11	1.380281
C9	C10	1.388332
C10	C12	1.384513
C10	H37	1.082159
C11	C13	1.387303
C12	C14	1.404133
C13	H38	1.081297
C13	C14	1.388391
C14	O39	1.354387
C15	C16	1.417637
C15	C17	1.376143
C16	N18	1.395034
C17	N19	1.372234
N18	C20	1.349323
N18	H34	1.009395
N19	H28	1.008009
N19	C20	1.361835
N21	H27	1.008114
N21	C23	1.373522
N21	C22	1.362523
C22	N24	1.350514
C23	C25	1.380304
N24	C26	1.393734
N24	H33	1.009339
C25	C26	1.421736
O39	C40	1.406021
C40	H41	1.088909
C40	H43	1.095192
C40	H42	1.095008

Total SCF energy

	Value	Units
Total Energy	-1968.58541937	Eh
Nuclear Repulsion	2903.72374703	Eh
Electronic Energy	-4872.30916640	Eh
One Electron Energy	-8473.12284076	Eh
Two Electron Energy	3600.81367436	Eh
Potential Energy	-3929.97926879	Eh
Kinetic Energy	1961.39384942	Eh
Virial Ratio	2.00366656

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.04503	-1.67516	0.36987
y	13.21422	-12.64520	0.56902
z	10.71663	-10.24156	0.47507
μ [Debye]			2.10566

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root	Spin	Total energy (au)	∆E (eV)	∆E (cm-1)	nm	osc. strength	Transition dipole moment
Root	Spin	Total energy (au)	∆E (eV)	∆E (cm-1)	nm	osc. strength	x	y	z	Total
GS	Singlet	-72.345207	0.00	0	0.0000
1	singlet	-72.198862	3.98	32119	311.348	2.15E-04	4.41E-02	1.31E-02	-8.99E-03	4.69E-02
2	singlet	-72.198148	4.00	32276	309.835	2.90E-04	4.35E-02	3.26E-02	3.19E-03	5.44E-02
3	singlet	-72.188445	4.27	34405	290.657	3.17E-01	1.69	3.77E-01	1.43E-01	1.74
4	singlet	-72.183871	4.39	35409	282.417	8.98E-03	-2.36E-01	8.47E-02	1.43E-01	2.89E-01
5	singlet	-72.178975	4.52	36483	274.100	1.10E-02	2.95E-01	-8.58E-02	-6.99E-02	3.15E-01
6	singlet	-72.176863	4.58	36947	270.661	6.62E-02	5.17E-01	-3.22E-01	-4.67E-01	7.68E-01
7	singlet	-72.176479	4.59	37031	270.044	1.16E-04	-1.52E-02	1.22E-02	2.54E-02	3.20E-02
8	singlet	-72.172532	4.70	37898	263.872	6.31E-02	-1.37E-01	-6.47E-01	3.31E-01	7.40E-01
9	singlet	-72.170293	4.76	38389	260.495	9.19E-03	-2.13E-01	1.68E-01	-6.75E-02	2.80E-01
10	singlet	-72.170041	4.77	38444	260.120	2.14E-02	-3.74E-01	1.27E-01	1.64E-01	4.28E-01
11	singlet	-72.167487	4.84	39005	256.382	1.37E-02	2.96E-01	-1.38E-01	9.24E-02	3.40E-01
12	singlet	-72.166160	4.87	39296	254.481	1.59E-03	9.85E-02	2.18E-03	6.06E-02	1.15E-01
13	singlet	-72.166095	4.87	39310	254.388	1.41E-02	2.98E-01	4.61E-02	1.64E-01	3.43E-01
14	singlet	-72.164314	4.92	39701	251.884	6.20E-03	-7.15E-03	-1.90E-01	-1.22E-01	2.26E-01
15	singlet	-72.163735	4.94	39828	251.081	1.38E-02	-1.16E-01	1.91E-01	2.53E-01	3.38E-01
16	singlet	-72.163209	4.95	39944	250.355	1.91E-01	9.31E-02	-9.04E-01	-8.67E-01	1.25
17	singlet	-72.158805	5.07	40910	244.439	1.67E-01	-1.05	-3.70E-01	-3.03E-01	1.16
18	singlet	-72.158017	5.09	41083	243.411	3.21E-02	4.92E-01	-1.14E-01	-4.14E-02	5.07E-01
19	singlet	-72.157097	5.12	41285	242.221	6.46E-03	-1.55E-01	-1.57E-01	5.12E-02	2.26E-01
20	singlet	-72.156917	5.12	41325	241.989	1.48E-02	-1.84E-02	-2.98E-01	-1.69E-01	3.43E-01
21	singlet	-72.154914	5.18	41764	239.442	9.56E-03	2.14E-01	1.25E-01	-1.16E-01	2.74E-01
22	singlet	-72.154208	5.20	41919	238.557	5.93E-03	5.16E-02	2.06E-01	-3.38E-02	2.15E-01
23	singlet	-72.152489	5.24	42297	236.428	2.63E-03	-3.73E-02	2.80E-02	-1.35E-01	1.43E-01
24	singlet	-72.151725	5.26	42464	235.496	2.55E-02	1.84E-01	-2.50E-01	3.18E-01	4.45E-01
25	singlet	-72.151132	5.28	42594	234.775	3.66E-02	-4.90E-01	-1.95E-01	-6.61E-02	5.32E-01
26	singlet	-72.149732	5.32	42902	233.094	2.81E-02	1.20E-01	3.87E-01	-2.25E-01	4.64E-01
27	singlet	-72.147915	5.37	43300	230.947	5.48E-03	3.69E-02	-1.19E-01	-1.61E-01	2.04E-01
28	singlet	-72.147676	5.38	43353	230.668	6.18E-03	-1.26E-01	-6.03E-02	-1.65E-01	2.16E-01
29	singlet	-72.147120	5.39	43475	230.020	4.74E-03	-5.81E-02	1.80E-01	6.76E-03	1.89E-01
30	singlet	-72.146417	5.41	43629	229.207	9.75E-03	-7.92E-02	2.17E-01	1.41E-01	2.71E-01
31	singlet	-72.145333	5.44	43867	227.964	3.48E-02	-4.74E-01	-1.82E-01	5.81E-02	5.11E-01
32	singlet	-72.144502	5.46	44049	227.020	2.41E-01	-1.25	-4.58E-01	8.30E-02	1.34
33	singlet	-72.142643	5.51	44457	224.937	3.66E-02	4.76E-01	2.07E-01	2.86E-02	5.20E-01
34	singlet	-72.142313	5.52	44530	224.571	7.05E-03	2.04E-02	1.86E-01	1.30E-01	2.28E-01
35	singlet	-72.141741	5.54	44655	223.939	2.26E-02	-2.50E-01	2.23E-01	2.31E-01	4.08E-01
36	singlet	-72.141477	5.54	44713	223.649	2.87E-03	7.58E-02	1.23E-01	6.32E-03	1.45E-01
37	singlet	-72.140411	5.57	44947	222.485	9.11E-03	1.67E-01	1.96E-01	-6.17E-03	2.58E-01
38	singlet	-72.139648	5.59	45115	221.660	2.19E-02	2.80E-02	-1.84E-01	-3.53E-01	3.99E-01
39	singlet	-72.138078	5.64	45459	219.979	2.41E-03	7.73E-02	1.62E-02	1.06E-01	1.32E-01
40	singlet	-72.137131	5.66	45667	218.978	4.65E-02	-1.60E-02	-3.59E-01	-4.53E-01	5.79E-01
41	singlet	-72.136541	5.68	45797	218.359	4.62E-03	-1.18E-01	1.07E-01	8.70E-02	1.82E-01
42	singlet	-72.134806	5.73	46177	216.558	5.38E-03	-7.63E-02	-1.67E-01	6.75E-02	1.95E-01
43	singlet	-72.134479	5.73	46249	216.222	2.12E-02	-3.11E-02	3.30E-01	2.01E-01	3.88E-01
44	singlet	-72.134276	5.74	46294	216.014	1.87E-02	3.29E-01	-1.16E-01	-1.05E-01	3.65E-01
45	singlet	-72.133711	5.76	46418	215.437	1.70E-02	8.59E-02	-1.54E-01	-2.99E-01	3.47E-01
46	singlet	-72.133224	5.77	46525	214.942	1.55E-02	3.12E-01	7.96E-02	8.00E-02	3.32E-01
47	singlet	-72.132355	5.79	46715	214.064	1.10E-03	-6.46E-02	4.12E-02	-4.37E-02	8.83E-02
48	singlet	-72.130898	5.83	47035	212.610	4.07E-02	4.40E-01	3.00E-01	2.04E-02	5.33E-01
49	singlet	-72.130489	5.84	47125	212.204	2.54E-03	-7.53E-02	-9.61E-02	-5.35E-02	1.33E-01
50	singlet	-72.129422	5.87	47359	211.155	1.68E-02	2.51E-01	1.46E-01	-1.80E-01	3.42E-01
51	singlet	-72.128351	5.90	47594	210.112	1.39E-02	-2.45E-01	-1.78E-01	6.65E-02	3.10E-01
52	singlet	-72.128080	5.91	47654	209.850	1.54E-04	-2.44E-02	-1.42E-02	1.64E-02	3.27E-02
53	singlet	-72.127114	5.93	47866	208.921	3.79E-02	-2.69E-01	-1.77E-01	-3.96E-01	5.10E-01
54	singlet	-72.126925	5.94	47907	208.739	5.15E-03	1.00E-02	-9.41E-02	-1.62E-01	1.88E-01
55	singlet	-72.126649	5.95	47968	208.476	3.14E-02	4.25E-01	-1.86E-01	-2.94E-03	4.64E-01
56	singlet	-72.125922	5.97	48127	207.785	6.52E-03	-5.21E-02	-1.45E-01	1.43E-01	2.11E-01
57	singlet	-72.125846	5.97	48144	207.713	6.99E-03	9.56E-03	-1.61E-01	-1.46E-01	2.18E-01
58	singlet	-72.124380	6.01	48466	206.334	2.08E-02	3.71E-01	-5.62E-02	2.75E-02	3.76E-01
59	singlet	-72.124122	6.02	48522	206.093	9.01E-02	-2.52E-01	6.61E-01	-3.31E-01	7.81E-01
60	singlet	-72.123935	6.02	48563	205.919	2.97E-02	3.76E-01	-1.18E-01	2.14E-01	4.49E-01
61	singlet	-72.123724	6.03	48610	205.723	4.78E-02	-3.56E-01	1.10E-01	-4.29E-01	5.69E-01
62	singlet	-72.122975	6.05	48774	205.029	1.30E-03	2.08E-02	-3.85E-02	-8.29E-02	9.38E-02
63	singlet	-72.121961	6.07	48997	204.098	2.39E-02	3.60E-01	-1.72E-01	3.97E-02	4.01E-01
64	singlet	-72.121307	6.09	49140	203.502	1.03E-02	2.27E-02	2.10E-01	-1.57E-01	2.63E-01
65	singlet	-72.121089	6.10	49188	203.303	9.53E-03	-3.00E-02	-1.39E-01	-2.08E-01	2.52E-01
66	singlet	-72.120489	6.11	49320	202.761	6.57E-03	-1.83E-01	-2.34E-02	-9.89E-02	2.09E-01
67	singlet	-72.120111	6.13	49403	202.420	1.77E-03	1.04E-01	2.15E-02	1.86E-02	1.08E-01
68	singlet	-72.119748	6.13	49482	202.095	5.00E-03	-1.58E-01	-1.21E-02	8.89E-02	1.82E-01
69	singlet	-72.119426	6.14	49553	201.807	2.99E-02	1.75E-02	3.00E-01	-3.29E-01	4.46E-01
70	singlet	-72.118640	6.17	49725	201.106	3.71E-03	-4.53E-02	-5.45E-02	1.39E-01	1.56E-01
71	singlet	-72.118491	6.17	49758	200.974	1.70E-02	-2.61E-01	-8.71E-03	-2.11E-01	3.36E-01
72	singlet	-72.117929	6.18	49881	200.477	4.01E-03	-2.27E-02	1.54E-01	-4.56E-02	1.62E-01
73	singlet	-72.117084	6.21	50067	199.735	1.25E-02	1.72E-01	-2.28E-01	7.19E-03	2.86E-01
74	singlet	-72.116612	6.22	50170	199.323	4.36E-03	5.56E-02	-1.49E-01	5.65E-02	1.69E-01
75	singlet	-72.115861	6.24	50335	198.669	4.81E-03	-1.57E-01	8.06E-02	1.18E-02	1.77E-01
76	singlet	-72.114582	6.28	50616	197.567	6.59E-03	-9.07E-02	1.69E-01	-7.63E-02	2.07E-01
77	singlet	-72.114421	6.28	50651	197.430	1.23E-03	2.67E-02	-2.11E-02	-8.30E-02	8.97E-02
78	singlet	-72.113508	6.30	50852	196.652	2.60E-03	3.82E-02	1.90E-02	1.22E-01	1.29E-01
79	singlet	-72.112919	6.32	50981	196.154	5.73E-04	-4.95E-02	-9.03E-03	-3.42E-02	6.08E-02
80	singlet	-72.112094	6.34	51162	195.459	3.84E-03	-4.77E-02	4.41E-02	1.43E-01	1.57E-01
81	singlet	-72.111535	6.36	51285	194.992	3.26E-03	-1.14E-01	-8.42E-02	2.73E-02	1.44E-01
82	singlet	-72.110838	6.38	51438	194.411	1.53E-03	-5.19E-02	-4.23E-02	-7.28E-02	9.89E-02
83	singlet	-72.110650	6.38	51479	194.255	1.04E-02	1.75E-01	3.19E-02	1.86E-01	2.58E-01
84	singlet	-72.109732	6.41	51681	193.498	1.31E-02	-1.58E-01	-1.54E-01	-1.86E-01	2.89E-01
85	singlet	-72.108969	6.43	51848	192.873	1.26E-02	-1.16E-01	1.74E-01	1.90E-01	2.83E-01
86	singlet	-72.108650	6.44	51918	192.614	2.99E-03	1.06E-01	8.64E-02	-9.02E-03	1.37E-01
87	singlet	-72.107853	6.46	52093	191.967	3.15E-03	2.30E-04	1.15E-01	8.16E-02	1.41E-01
88	singlet	-72.107241	6.48	52227	191.473	1.13E-02	1.70E-02	1.09E-01	2.43E-01	2.67E-01
89	singlet	-72.106880	6.49	52306	191.183	2.09E-03	3.10E-02	-1.08E-01	2.27E-02	1.14E-01
90	singlet	-72.106046	6.51	52490	190.516	2.34E-02	3.68E-01	-1.04E-01	-5.44E-03	3.83E-01
91	singlet	-72.105934	6.51	52514	190.427	2.48E-03	4.66E-02	-3.60E-02	1.10E-01	1.24E-01
92	singlet	-72.105710	6.52	52563	190.249	6.64E-03	-8.72E-02	6.74E-02	1.71E-01	2.03E-01
93	singlet	-72.105106	6.53	52696	189.770	9.04E-03	9.02E-02	-2.00E-01	-9.10E-02	2.37E-01
94	singlet	-72.104643	6.55	52797	189.405	1.18E-02	1.20E-01	1.63E-01	1.80E-01	2.71E-01
95	singlet	-72.104393	6.55	52852	189.208	1.22E-03	-7.12E-02	-2.20E-02	4.51E-02	8.72E-02
96	singlet	-72.103825	6.57	52977	188.763	4.54E-03	-1.20E-01	-1.16E-01	1.18E-02	1.68E-01
97	singlet	-72.103447	6.58	53060	188.468	8.27E-03	-1.44E-01	1.09E-01	1.36E-01	2.26E-01
98	singlet	-72.103192	6.59	53116	188.269	3.66E-02	4.51E-01	-8.30E-03	1.51E-01	4.76E-01
99	singlet	-72.102717	6.60	53220	187.901	8.77E-03	-2.17E-01	-8.15E-02	1.40E-02	2.32E-01
100	singlet	-72.102463	6.61	53276	187.704	1.63E-03	7.10E-04	4.35E-02	-9.05E-02	1.00E-01
101	singlet	-72.102186	6.61	53337	187.490	1.38E-03	-5.85E-02	-7.13E-02	3.80E-04	9.23E-02
102	singlet	-72.101751	6.62	53432	187.155	1.26E-03	2.28E-02	-8.35E-02	1.76E-02	8.83E-02
103	singlet	-72.101411	6.63	53507	186.894	7.80E-03	1.13E-01	1.86E-01	1.90E-02	2.19E-01
104	singlet	-72.101276	6.64	53536	186.791	5.02E-03	1.16E-01	-2.78E-02	-1.28E-01	1.75E-01
105	singlet	-72.100846	6.65	53631	186.462	6.73E-03	1.50E-01	-1.22E-01	5.93E-02	2.03E-01
106	singlet	-72.100567	6.66	53692	186.249	1.53E-02	8.64E-03	2.18E-01	2.15E-01	3.06E-01
107	singlet	-72.099529	6.69	53920	185.462	5.20E-04	-3.58E-02	-3.15E-02	3.00E-02	5.63E-02
108	singlet	-72.098918	6.70	54054	185.002	9.43E-03	-2.19E-01	-9.50E-02	1.11E-02	2.39E-01
109	singlet	-72.098776	6.71	54085	184.896	5.37E-03	-1.24E-02	7.09E-02	1.65E-01	1.80E-01
110	singlet	-72.098406	6.72	54166	184.618	4.94E-03	1.15E-01	9.03E-02	-9.18E-02	1.73E-01
111	singlet	-72.098028	6.73	54249	184.336	1.61E-02	1.47E-01	-1.80E-01	-2.08E-01	3.12E-01
112	singlet	-72.097155	6.75	54441	183.688	2.01E-02	2.39E-01	2.53E-01	-1.57E-02	3.49E-01
113	singlet	-72.096811	6.76	54516	183.433	1.31E-02	2.24E-02	2.81E-01	9.60E-04	2.82E-01
114	singlet	-72.096683	6.76	54544	183.339	6.15E-03	4.85E-03	-1.85E-01	5.10E-02	1.92E-01
115	singlet	-72.096318	6.77	54625	183.069	2.38E-03	-1.08E-01	5.07E-02	-1.14E-02	1.19E-01
116	singlet	-72.095722	6.79	54755	182.632	3.50E-02	4.44E-01	1.01E-01	-4.97E-02	4.58E-01
117	singlet	-72.095514	6.79	54801	182.480	5.86E-03	-9.12E-02	1.63E-01	1.32E-02	1.87E-01
118	singlet	-72.095445	6.80	54816	182.430	1.63E-02	2.18E-01	1.69E-01	-1.48E-01	3.13E-01
119	singlet	-72.095067	6.81	54899	182.154	1.81E-02	2.05E-01	1.11E-01	-2.32E-01	3.29E-01
120	singlet	-72.094793	6.81	54959	181.955	2.59E-02	-1.74E-01	-3.09E-01	1.72E-01	3.94E-01
121	singlet	-72.094606	6.82	55000	181.819	3.25E-02	7.29E-02	4.02E-01	1.65E-01	4.41E-01
122	singlet	-72.094389	6.83	55048	181.662	8.24E-02	4.29E-01	5.49E-01	-8.21E-02	7.02E-01
123	singlet	-72.093463	6.85	55251	180.993	3.48E-02	4.12E-01	1.11E-01	-1.57E-01	4.55E-01
124	singlet	-72.092229	6.88	55522	180.111	7.28E-03	-1.45E-01	-7.76E-03	1.48E-01	2.07E-01
125	singlet	-72.091994	6.89	55574	179.943	2.56E-02	1.04E-01	3.75E-01	3.54E-03	3.89E-01
126	singlet	-72.091279	6.91	55731	179.437	8.46E-02	5.45E-01	-7.54E-02	4.43E-01	7.07E-01
127	singlet	-72.090448	6.93	55913	178.852	6.94E-03	6.92E-02	-1.52E-01	1.13E-01	2.02E-01
128	singlet	-72.089916	6.95	56030	178.479	4.54E-02	1.08E-01	4.41E-01	2.44E-01	5.16E-01
129	singlet	-72.089755	6.95	56065	178.367	8.02E-02	4.48E-01	1.09E-01	-5.07E-01	6.86E-01
130	singlet	-72.089341	6.96	56156	178.078	3.11E-01	-8.06E-01	1.08	7.63E-02	1.35
131	singlet	-72.088710	6.98	56294	177.640	5.99E-02	2.07E-01	5.04E-01	-2.30E-01	5.92E-01
132	singlet	-72.088319	6.99	56380	177.370	3.19E-02	-1.62E-02	3.12E-01	2.97E-01	4.31E-01
133	singlet	-72.088175	6.99	56412	177.270	2.33E-01	3.03E-01	-1.11	1.86E-01	1.16
134	singlet	-72.087935	7.00	56464	177.104	4.86E-02	4.29E-01	-2.12E-01	-2.32E-01	5.32E-01
135	singlet	-72.087406	7.02	56581	176.741	3.79E-03	4.85E-02	-1.13E-01	-8.30E-02	1.48E-01
136	singlet	-72.087289	7.02	56606	176.661	3.20E-02	1.56E-01	3.38E-01	-2.17E-01	4.31E-01
137	singlet	-72.087021	7.03	56665	176.477	2.09E-03	1.05E-01	-8.60E-03	3.14E-02	1.10E-01
138	singlet	-72.086909	7.03	56690	176.401	3.80E-02	-2.13E-01	3.80E-01	1.73E-01	4.69E-01
139	singlet	-72.086322	7.04	56818	176.001	2.26E-02	-3.16E-01	-6.32E-02	1.64E-01	3.62E-01
140	singlet	-72.085960	7.05	56898	175.755	1.29E-01	-1.05E-01	-7.55E-01	4.10E-01	8.65E-01
141	singlet	-72.085784	7.06	56936	175.636	4.93E-02	-3.76E-02	1.35E-01	-5.15E-01	5.34E-01
142	singlet	-72.085114	7.08	57083	175.184	3.44E-02	4.76E-02	-3.23E-01	3.02E-01	4.45E-01
143	singlet	-72.084734	7.09	57167	174.928	2.25E-02	-7.14E-02	-2.51E-01	-2.48E-01	3.60E-01
144	singlet	-72.084497	7.09	57219	174.769	2.23E-02	2.62E-01	1.74E-02	2.43E-01	3.58E-01
145	singlet	-72.084311	7.10	57260	174.644	3.30E-02	-5.05E-02	4.14E-01	-1.23E-01	4.35E-01
146	singlet	-72.084039	7.11	57319	174.463	2.37E-02	-2.69E-01	-1.30E-01	-2.15E-01	3.69E-01
147	singlet	-72.083634	7.12	57408	174.192	1.75E-02	-1.76E-01	4.37E-02	-2.60E-01	3.17E-01
148	singlet	-72.083351	7.13	57470	174.004	4.23E-02	-1.37E-01	2.30E-01	-4.12E-01	4.92E-01
149	singlet	-72.082931	7.14	57563	173.726	1.90E-02	2.02E-01	2.27E-01	1.26E-01	3.29E-01
150	singlet	-72.082665	7.14	57621	173.549	5.99E-03	6.29E-02	-1.27E-01	1.18E-01	1.85E-01
151	singlet	-72.082408	7.15	57677	173.380	5.37E-02	-3.08E-01	9.09E-02	-4.50E-01	5.53E-01
152	singlet	-72.082085	7.16	57748	173.167	4.79E-02	-3.66E-01	3.30E-02	-3.71E-01	5.23E-01
153	singlet	-72.081837	7.17	57803	173.004	5.64E-03	-1.79E-01	9.28E-03	1.61E-03	1.79E-01
154	singlet	-72.081611	7.17	57852	172.856	9.65E-04	-4.83E-02	2.00E-02	5.24E-02	7.40E-02
155	singlet	-72.081061	7.19	57973	172.495	1.31E-02	1.36E-01	-5.69E-02	2.29E-01	2.73E-01
156	singlet	-72.080985	7.19	57990	172.446	1.89E-02	1.27E-01	2.10E-01	-2.16E-01	3.28E-01
157	singlet	-72.080646	7.20	58064	172.225	9.56E-03	-2.12E-01	-4.34E-02	8.39E-02	2.32E-01
158	singlet	-72.080511	7.20	58094	172.137	2.75E-02	-2.33E-01	-3.15E-01	-4.61E-02	3.95E-01
159	singlet	-72.080328	7.21	58134	172.018	1.30E-02	-2.57E-01	7.18E-02	4.76E-02	2.71E-01
160	singlet	-72.080096	7.21	58185	171.868	7.19E-03	-1.10E-01	-2.99E-02	-1.66E-01	2.01E-01
161	singlet	-72.079639	7.23	58285	171.572	5.50E-03	1.21E-01	-1.27E-01	6.76E-03	1.76E-01
162	singlet	-72.079363	7.23	58346	171.394	5.25E-03	-5.21E-02	1.59E-01	3.91E-02	1.72E-01
163	singlet	-72.078839	7.25	58461	171.057	1.52E-03	-2.97E-02	-2.80E-02	8.32E-02	9.27E-02
164	singlet	-72.078599	7.25	58513	170.903	7.73E-02	3.19E-01	-4.82E-01	3.17E-01	6.59E-01
165	singlet	-72.078096	7.27	58624	170.581	5.61E-02	-2.43E-01	4.59E-01	-2.11E-01	5.61E-01
166	singlet	-72.077686	7.28	58714	170.319	7.91E-03	1.42E-01	1.54E-01	8.55E-03	2.10E-01
167	singlet	-72.077481	7.29	58759	170.189	3.86E-02	-4.27E-01	1.70E-01	-7.00E-02	4.65E-01
168	singlet	-72.077314	7.29	58795	170.083	7.55E-03	-9.49E-04	-1.90E-01	7.87E-02	2.05E-01
169	singlet	-72.076589	7.31	58955	169.624	8.31E-03	8.81E-02	-1.91E-01	-4.58E-02	2.15E-01
170	singlet	-72.076533	7.31	58967	169.589	1.29E-02	-4.64E-02	-2.62E-01	-3.44E-02	2.68E-01
171	singlet	-72.076087	7.32	59065	169.308	3.42E-02	-4.05E-01	-1.60E-01	1.89E-02	4.36E-01
172	singlet	-72.075287	7.34	59240	168.806	2.44E-02	1.63E-01	3.28E-01	3.63E-02	3.68E-01
173	singlet	-72.075198	7.35	59260	168.750	5.42E-03	1.55E-01	5.14E-02	5.79E-02	1.73E-01
174	singlet	-72.075068	7.35	59288	168.669	1.67E-02	2.47E-01	-1.38E-01	1.13E-01	3.05E-01
175	singlet	-72.074614	7.36	59388	168.386	4.30E-03	1.37E-01	3.60E-02	-6.09E-02	1.54E-01
176	singlet	-72.073979	7.38	59527	167.991	6.47E-02	3.32E-01	-4.97E-01	-4.12E-03	5.98E-01
177	singlet	-72.073708	7.39	59587	167.824	6.53E-02	2.83E-01	-5.04E-01	1.63E-01	6.01E-01
178	singlet	-72.072898	7.41	59765	167.325	2.57E-02	2.43E-01	-2.81E-01	-5.67E-02	3.76E-01
179	singlet	-72.072482	7.42	59856	167.070	3.28E-03	1.07E-01	-4.77E-02	-6.45E-02	1.34E-01
180	singlet	-72.072240	7.43	59909	166.921	2.62E-02	-2.25E-01	2.84E-01	1.11E-01	3.80E-01
181	singlet	-72.071914	7.44	59981	166.722	2.10E-02	-1.05E-01	7.72E-02	-3.13E-01	3.39E-01
182	singlet	-72.071842	7.44	59996	166.678	2.91E-03	8.86E-02	3.09E-03	9.02E-02	1.26E-01
183	singlet	-72.071307	7.45	60114	166.353	1.62E-02	-2.84E-01	-7.62E-02	-5.01E-02	2.98E-01
184	singlet	-72.071237	7.45	60129	166.310	1.15E-02	-2.04E-01	-7.88E-02	1.22E-01	2.50E-01
185	singlet	-72.071004	7.46	60180	166.169	1.20E-03	2.23E-02	7.67E-02	-1.52E-02	8.13E-02
186	singlet	-72.070863	7.47	60211	166.084	2.83E-03	-1.22E-01	2.36E-02	-4.74E-03	1.24E-01
187	singlet	-72.070513	7.47	60288	165.872	1.12E-02	-1.88E-01	1.59E-01	-1.91E-02	2.47E-01
188	singlet	-72.070179	7.48	60361	165.670	2.64E-02	-2.56E-01	2.31E-01	1.57E-01	3.79E-01
189	singlet	-72.069169	7.51	60583	165.065	1.31E-02	1.96E-01	1.11E-01	-1.42E-01	2.67E-01
190	singlet	-72.068856	7.52	60652	164.877	1.62E-02	-2.48E-01	1.61E-01	-1.58E-02	2.97E-01
191	singlet	-72.068705	7.52	60685	164.787	2.46E-02	9.27E-02	-3.39E-01	9.82E-02	3.65E-01
192	singlet	-72.068215	7.54	60792	164.496	4.14E-03	-8.96E-02	-8.93E-02	8.02E-02	1.49E-01
193	singlet	-72.067598	7.55	60928	164.130	2.85E-02	1.24E-01	-3.23E-01	1.84E-01	3.92E-01
194	singlet	-72.067319	7.56	60989	163.966	6.49E-02	7.04E-02	4.20E-01	-4.10E-01	5.91E-01
195	singlet	-72.066897	7.57	61082	163.717	8.66E-03	-7.74E-02	-1.68E-01	1.10E-01	2.16E-01
196	singlet	-72.066750	7.58	61114	163.631	3.48E-02	-3.77E-01	1.21E-02	-2.12E-01	4.33E-01
197	singlet	-72.066211	7.59	61232	163.314	4.49E-02	-4.86E-01	5.04E-02	4.50E-02	4.91E-01
198	singlet	-72.065964	7.60	61287	163.170	1.05E-02	1.95E-01	1.17E-01	-6.68E-02	2.37E-01
199	singlet	-72.065799	7.60	61323	163.074	7.74E-03	1.22E-01	-5.97E-02	-1.51E-01	2.03E-01
200	singlet	-72.065662	7.61	61353	162.993	3.48E-03	-7.68E-02	-4.79E-02	-1.02E-01	1.36E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.98Osc. strength : 2.15E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-6.7709	105a	-1.2648	49.55
100a	-6.7709	106a	-1.0717	21.08
100a	-6.7709	107a	-0.9746	7.99
101a	-6.7379	105a	-1.2648	5.76
102a	-6.7347	105a	-1.2648	9.34
102a	-6.7347	106a	-1.0717	2.42

2 singlet∆E (eV): 4.00Osc. strength : 2.90E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-6.7709	105a	-1.2648	8.93
100a	-6.7709	106a	-1.0717	2.43
101a	-6.7379	105a	-1.2648	35.04
101a	-6.7379	106a	-1.0717	27.9
101a	-6.7379	107a	-0.9746	10.57
102a	-6.7347	105a	-1.2648	3.54
102a	-6.7347	106a	-1.0717	3.86
102a	-6.7347	107a	-0.9746	1.55
103a	-6.4491	105a	-1.2648	1.43

3 singlet∆E (eV): 4.27Osc. strength : 3.17E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-7.3472	105a	-1.2648	1.63
104a	-6.2246	105a	-1.2648	95.03

4 singlet∆E (eV): 4.39Osc. strength : 8.98E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.5992	108a	-0.7410	1.08
104a	-6.2246	106a	-1.0717	42.63
104a	-6.2246	107a	-0.9746	50.59

5 singlet∆E (eV): 4.52Osc. strength : 1.10E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
103a	-6.4491	105a	-1.2648	80.83
103a	-6.4491	106a	-1.0717	2.64
104a	-6.2246	106a	-1.0717	3.37
104a	-6.2246	107a	-0.9746	8.35

6 singlet∆E (eV): 4.58Osc. strength : 6.62E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-6.7347	105a	-1.2648	3.8
103a	-6.4491	105a	-1.2648	9.32
104a	-6.2246	106a	-1.0717	44.99
104a	-6.2246	107a	-0.9746	34.32

7 singlet∆E (eV): 4.59Osc. strength : 1.16E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
103a	-6.4491	105a	-1.2648	2.18
103a	-6.4491	106a	-1.0717	47.22
103a	-6.4491	107a	-0.9746	42.18
103a	-6.4491	108a	-0.7410	4.26

8 singlet∆E (eV): 4.70Osc. strength : 6.31E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8819	105a	-1.2648	1.26
97a	-7.5992	106a	-1.0717	1.51
97a	-7.5992	107a	-0.9746	2.75
98a	-7.3472	108a	-0.7410	1.01
102a	-6.7347	107a	-0.9746	1.78
103a	-6.4491	107a	-0.9746	1.6
104a	-6.2246	108a	-0.7410	81.26
104a	-6.2246	109a	-0.6483	1.22

9 singlet∆E (eV): 4.76Osc. strength : 9.19E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-6.7347	110a	-0.4974	1.7
103a	-6.4491	106a	-1.0717	6.98
103a	-6.4491	107a	-0.9746	4.37
103a	-6.4491	108a	-0.7410	1.74
104a	-6.2246	108a	-0.7410	1.67
104a	-6.2246	109a	-0.6483	75.69
104a	-6.2246	110a	-0.4974	1.03

10 singlet∆E (eV): 4.77Osc. strength : 2.14E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-6.7347	106a	-1.0717	1.1
103a	-6.4491	105a	-1.2648	1.51
103a	-6.4491	106a	-1.0717	38.67
103a	-6.4491	107a	-0.9746	29.88
103a	-6.4491	108a	-0.7410	8.27
104a	-6.2246	109a	-0.6483	13.74

11 singlet∆E (eV): 4.84Osc. strength : 1.37E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-7.3472	108a	-0.7410	1.32
100a	-6.7709	106a	-1.0717	1.58
100a	-6.7709	107a	-0.9746	5.72
100a	-6.7709	108a	-0.7410	2.51
101a	-6.7379	106a	-1.0717	3.36
101a	-6.7379	107a	-0.9746	4.76
102a	-6.7347	106a	-1.0717	25.58
102a	-6.7347	107a	-0.9746	34.46
102a	-6.7347	108a	-0.7410	5.14
103a	-6.4491	108a	-0.7410	7.28

12 singlet∆E (eV): 4.87Osc. strength : 1.59E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-6.7709	106a	-1.0717	13.4
100a	-6.7709	107a	-0.9746	24.67
100a	-6.7709	108a	-0.7410	14.15
101a	-6.7379	106a	-1.0717	13.33
101a	-6.7379	107a	-0.9746	25.04
102a	-6.7347	106a	-1.0717	1.13
103a	-6.4491	108a	-0.7410	1.05
104a	-6.2246	108a	-0.7410	2.18

13 singlet∆E (eV): 4.87Osc. strength : 1.41E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-6.7709	106a	-1.0717	4.05
100a	-6.7709	107a	-0.9746	8.79
101a	-6.7379	106a	-1.0717	2.41
101a	-6.7379	107a	-0.9746	12.43
101a	-6.7379	108a	-0.7410	14.24
102a	-6.7347	106a	-1.0717	8.84
102a	-6.7347	107a	-0.9746	13.67
102a	-6.7347	108a	-0.7410	1.66
103a	-6.4491	107a	-0.9746	13.02
103a	-6.4491	108a	-0.7410	15.76

14 singlet∆E (eV): 4.92Osc. strength : 6.20E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-6.7709	106a	-1.0717	4.52
100a	-6.7709	107a	-0.9746	10.6
101a	-6.7379	105a	-1.2648	1.08
101a	-6.7379	106a	-1.0717	2.04
101a	-6.7379	107a	-0.9746	5.93
101a	-6.7379	108a	-0.7410	10.33
102a	-6.7347	105a	-1.2648	2.73
103a	-6.4491	107a	-0.9746	5.78
103a	-6.4491	108a	-0.7410	51.57

15 singlet∆E (eV): 4.94Osc. strength : 1.38E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-6.7379	109a	-0.6483	2.61
102a	-6.7347	105a	-1.2648	2.61
102a	-6.7347	109a	-0.6483	6.55
102a	-6.7347	110a	-0.4974	1.72
104a	-6.2246	109a	-0.6483	1.53
104a	-6.2246	110a	-0.4974	76.26

16 singlet∆E (eV): 4.95Osc. strength : 1.91E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.5992	105a	-1.2648	3.09
100a	-6.7709	105a	-1.2648	3.62
101a	-6.7379	105a	-1.2648	11.18
102a	-6.7347	105a	-1.2648	56.7
102a	-6.7347	108a	-0.7410	3.42
102a	-6.7347	109a	-0.6483	1.11
103a	-6.4491	108a	-0.7410	3.83
103a	-6.4491	111a	-0.2468	1.5
104a	-6.2246	106a	-1.0717	1.85
104a	-6.2246	110a	-0.4974	3.82

17 singlet∆E (eV): 5.07Osc. strength : 1.67E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.5992	106a	-1.0717	1.26
98a	-7.3472	107a	-0.9746	1.14
100a	-6.7709	105a	-1.2648	1.28
100a	-6.7709	107a	-0.9746	1.01
100a	-6.7709	108a	-0.7410	1.18
100a	-6.7709	109a	-0.6483	1.45
100a	-6.7709	110a	-0.4974	1.2
101a	-6.7379	106a	-1.0717	4.02
101a	-6.7379	107a	-0.9746	3.61
101a	-6.7379	108a	-0.7410	3.4

Warning: Σc²_i < 50 %

18 singlet∆E (eV): 5.09Osc. strength : 3.21E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-7.3472	107a	-0.9746	2.13
99a	-7.2057	106a	-1.0717	1.11
99a	-7.2057	107a	-0.9746	2.72
100a	-6.7709	106a	-1.0717	1.61
100a	-6.7709	108a	-0.7410	3.63
101a	-6.7379	105a	-1.2648	5.59
101a	-6.7379	108a	-0.7410	5.32
101a	-6.7379	109a	-0.6483	3.44
102a	-6.7347	106a	-1.0717	8.35
102a	-6.7347	107a	-0.9746	12.65

Warning: Σc²_i < 50 %

19 singlet∆E (eV): 5.12Osc. strength : 6.46E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-7.2057	105a	-1.2648	1.42
100a	-6.7709	105a	-1.2648	4.53
100a	-6.7709	106a	-1.0717	3.99
101a	-6.7379	105a	-1.2648	26.93
101a	-6.7379	106a	-1.0717	32.89
101a	-6.7379	107a	-0.9746	5.39
101a	-6.7379	108a	-0.7410	4.63
101a	-6.7379	109a	-0.6483	1.43
102a	-6.7347	105a	-1.2648	7.23
102a	-6.7347	108a	-0.7410	3.18

20 singlet∆E (eV): 5.12Osc. strength : 1.48E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-7.2057	106a	-1.0717	1.7
99a	-7.2057	111a	-0.2468	1.1
99a	-7.2057	113a	0.0611	4.73
99a	-7.2057	114a	0.1308	1.61
101a	-6.7379	105a	-1.2648	2.51
101a	-6.7379	106a	-1.0717	1.31
103a	-6.4491	109a	-0.6483	16.48
103a	-6.4491	110a	-0.4974	1.96
103a	-6.4491	111a	-0.2468	15.13
103a	-6.4491	113a	0.0611	1.74

Warning: Σc²_i < 50 %

21 singlet∆E (eV): 5.18Osc. strength : 9.56E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-6.7709	105a	-1.2648	24.88
100a	-6.7709	106a	-1.0717	37.7
100a	-6.7709	107a	-0.9746	9.84
100a	-6.7709	108a	-0.7410	3.04
100a	-6.7709	109a	-0.6483	1.86
100a	-6.7709	110a	-0.4974	3.09
101a	-6.7379	106a	-1.0717	4.56
101a	-6.7379	107a	-0.9746	1.72
101a	-6.7379	109a	-0.6483	1.2
102a	-6.7347	105a	-1.2648	3.51

22 singlet∆E (eV): 5.20Osc. strength : 5.93E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-6.7709	106a	-1.0717	2.34
101a	-6.7379	105a	-1.2648	1.49
101a	-6.7379	109a	-0.6483	3.43
103a	-6.4491	109a	-0.6483	54.95
103a	-6.4491	112a	-0.1014	2.12
104a	-6.2246	111a	-0.2468	27.02

23 singlet∆E (eV): 5.24Osc. strength : 2.63E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-7.3472	106a	-1.0717	1.32
98a	-7.3472	111a	-0.2468	1.23
99a	-7.2057	106a	-1.0717	1.27
99a	-7.2057	113a	0.0611	3.91
99a	-7.2057	114a	0.1308	1.66
100a	-6.7709	109a	-0.6483	1.74
100a	-6.7709	110a	-0.4974	1.41
101a	-6.7379	109a	-0.6483	12.22
101a	-6.7379	110a	-0.4974	3.58
102a	-6.7347	109a	-0.6483	8.02

Warning: Σc²_i < 50 %

24 singlet∆E (eV): 5.26Osc. strength : 2.55E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-7.2057	105a	-1.2648	10.74
99a	-7.2057	113a	0.0611	1.1
100a	-6.7709	109a	-0.6483	8.04
101a	-6.7379	105a	-1.2648	1.95
101a	-6.7379	109a	-0.6483	29.19
101a	-6.7379	110a	-0.4974	8.88
102a	-6.7347	110a	-0.4974	1.11
103a	-6.4491	109a	-0.6483	10.47
103a	-6.4491	110a	-0.4974	6.47
103a	-6.4491	111a	-0.2468	5.32

25 singlet∆E (eV): 5.28Osc. strength : 3.66E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-7.3472	105a	-1.2648	1.99
99a	-7.2057	105a	-1.2648	57.79
99a	-7.2057	106a	-1.0717	5.74
99a	-7.2057	107a	-0.9746	2.02
100a	-6.7709	109a	-0.6483	2.79
100a	-6.7709	110a	-0.4974	6.53
101a	-6.7379	109a	-0.6483	5.26
102a	-6.7347	109a	-0.6483	2.32
103a	-6.4491	109a	-0.6483	2.41
103a	-6.4491	110a	-0.4974	1.33

26 singlet∆E (eV): 5.32Osc. strength : 2.81E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-7.3472	105a	-1.2648	6.16
99a	-7.2057	105a	-1.2648	15.56
100a	-6.7709	105a	-1.2648	2.32
100a	-6.7709	106a	-1.0717	3.12
100a	-6.7709	109a	-0.6483	25.33
100a	-6.7709	110a	-0.4974	21.76
101a	-6.7379	109a	-0.6483	1.48
101a	-6.7379	110a	-0.4974	1.25
102a	-6.7347	109a	-0.6483	7.03
102a	-6.7347	110a	-0.4974	5.43

27 singlet∆E (eV): 5.37Osc. strength : 5.48E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-7.2057	106a	-1.0717	2.95
99a	-7.2057	107a	-0.9746	1.63
100a	-6.7709	107a	-0.9746	1.13
100a	-6.7709	109a	-0.6483	2.29
101a	-6.7379	107a	-0.9746	2.34
101a	-6.7379	108a	-0.7410	8.56
101a	-6.7379	109a	-0.6483	7.71
102a	-6.7347	109a	-0.6483	23.69
103a	-6.4491	110a	-0.4974	24.03
103a	-6.4491	111a	-0.2468	2.41

28 singlet∆E (eV): 5.37Osc. strength : 6.18E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-7.3472	107a	-0.9746	1.28
99a	-7.2057	105a	-1.2648	1.34
99a	-7.2057	106a	-1.0717	11.7
99a	-7.2057	107a	-0.9746	9.94
100a	-6.7709	107a	-0.9746	2.57
100a	-6.7709	108a	-0.7410	1.99
101a	-6.7379	107a	-0.9746	7.5
101a	-6.7379	108a	-0.7410	23.77
101a	-6.7379	109a	-0.6483	1.34
102a	-6.7347	107a	-0.9746	1.28

29 singlet∆E (eV): 5.39Osc. strength : 4.74E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-7.2057	106a	-1.0717	6.4
99a	-7.2057	107a	-0.9746	4.95
100a	-6.7709	107a	-0.9746	3.25
100a	-6.7709	109a	-0.6483	2.87
100a	-6.7709	110a	-0.4974	1.19
101a	-6.7379	107a	-0.9746	9.38
101a	-6.7379	108a	-0.7410	17.25
101a	-6.7379	109a	-0.6483	3.1
102a	-6.7347	108a	-0.7410	6.99
102a	-6.7347	109a	-0.6483	9.08

30 singlet∆E (eV): 5.41Osc. strength : 9.75E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-7.3472	106a	-1.0717	1.64
99a	-7.2057	105a	-1.2648	2.26
99a	-7.2057	106a	-1.0717	12.62
99a	-7.2057	107a	-0.9746	20.09
99a	-7.2057	113a	0.0611	1.52
100a	-6.7709	107a	-0.9746	2.17
100a	-6.7709	108a	-0.7410	1.2
100a	-6.7709	109a	-0.6483	1.32
101a	-6.7379	107a	-0.9746	1.33
101a	-6.7379	108a	-0.7410	1.97

Warning: Σc²_i < 50 %

31 singlet∆E (eV): 5.44Osc. strength : 3.48E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-7.3472	105a	-1.2648	14.29
99a	-7.2057	106a	-1.0717	2.68
100a	-6.7709	107a	-0.9746	12.87
100a	-6.7709	108a	-0.7410	53.03
101a	-6.7379	107a	-0.9746	2.37
102a	-6.7347	107a	-0.9746	3.61
102a	-6.7347	108a	-0.7410	4.13

32 singlet∆E (eV): 5.46Osc. strength : 2.41E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-7.3472	105a	-1.2648	51.76
99a	-7.2057	105a	-1.2648	2.8
100a	-6.7709	107a	-0.9746	2.29
100a	-6.7709	108a	-0.7410	12.6
100a	-6.7709	109a	-0.6483	2.74
101a	-6.7379	107a	-0.9746	1.75
101a	-6.7379	109a	-0.6483	1.09
102a	-6.7347	110a	-0.4974	3.67
104a	-6.2246	112a	-0.1014	7.45

33 singlet∆E (eV): 5.51Osc. strength : 3.66E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-7.3472	105a	-1.2648	9.41
98a	-7.3472	109a	-0.6483	2.33
99a	-7.2057	106a	-1.0717	2.73
99a	-7.2057	107a	-0.9746	1.6
99a	-7.2057	109a	-0.6483	1.09
100a	-6.7709	109a	-0.6483	1.1
100a	-6.7709	110a	-0.4974	2.16
101a	-6.7379	110a	-0.4974	4.41
102a	-6.7347	110a	-0.4974	19.24
102a	-6.7347	112a	-0.1014	1.17

Warning: Σc²_i < 50 %

34 singlet∆E (eV): 5.52Osc. strength : 7.05E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-7.3472	109a	-0.6483	1.12
99a	-7.2057	106a	-1.0717	3.6
99a	-7.2057	107a	-0.9746	6.31
99a	-7.2057	109a	-0.6483	1.41
100a	-6.7709	110a	-0.4974	1.85
101a	-6.7379	110a	-0.4974	5.09
102a	-6.7347	109a	-0.6483	5.6
102a	-6.7347	110a	-0.4974	26.95
103a	-6.4491	109a	-0.6483	1.13
103a	-6.4491	110a	-0.4974	1.64

35 singlet∆E (eV): 5.54Osc. strength : 2.26E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-7.3472	106a	-1.0717	1.57
99a	-7.2057	106a	-1.0717	7.31
99a	-7.2057	107a	-0.9746	11.2
102a	-6.7347	109a	-0.6483	7.61
102a	-6.7347	110a	-0.4974	4.36
104a	-6.2246	112a	-0.1014	6.4
104a	-6.2246	113a	0.0611	48.33
104a	-6.2246	114a	0.1308	2

36 singlet∆E (eV): 5.54Osc. strength : 2.87E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-8.4524	107a	-0.9746	1.05
98a	-7.3472	107a	-0.9746	2.07
99a	-7.2057	106a	-1.0717	24.82
99a	-7.2057	107a	-0.9746	17.74
99a	-7.2057	108a	-0.7410	1.75
103a	-6.4491	111a	-0.2468	2.3
103a	-6.4491	112a	-0.1014	16.71
104a	-6.2246	113a	0.0611	22.29

37 singlet∆E (eV): 5.57Osc. strength : 9.11E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.5992	105a	-1.2648	1.24
98a	-7.3472	106a	-1.0717	2.66
99a	-7.2057	106a	-1.0717	3.39
99a	-7.2057	107a	-0.9746	1.75
103a	-6.4491	109a	-0.6483	2.37
103a	-6.4491	112a	-0.1014	57.23
103a	-6.4491	114a	0.1308	1.46
104a	-6.2246	112a	-0.1014	4.23
104a	-6.2246	113a	0.0611	3.76
104a	-6.2246	114a	0.1308	13.74

38 singlet∆E (eV): 5.59Osc. strength : 2.19E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-8.4113	107a	-0.9746	1.31
97a	-7.5992	105a	-1.2648	3.79
98a	-7.3472	106a	-1.0717	57.35
98a	-7.3472	107a	-0.9746	7.84
99a	-7.2057	106a	-1.0717	4.63
99a	-7.2057	108a	-0.7410	4.8
101a	-6.7379	108a	-0.7410	1.17
102a	-6.7347	108a	-0.7410	2.68
102a	-6.7347	109a	-0.6483	2.7
104a	-6.2246	114a	0.1308	1.38

39 singlet∆E (eV): 5.64Osc. strength : 2.41E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-8.4524	108a	-0.7410	4.28
96a	-8.4113	106a	-1.0717	1.3
96a	-8.4113	107a	-0.9746	5.5
98a	-7.3472	106a	-1.0717	6.87
98a	-7.3472	107a	-0.9746	2.35
98a	-7.3472	108a	-0.7410	5.15
99a	-7.2057	107a	-0.9746	6.88
99a	-7.2057	108a	-0.7410	58.26
102a	-6.7347	108a	-0.7410	1.13
103a	-6.4491	108a	-0.7410	1.3

40 singlet∆E (eV): 5.66Osc. strength : 4.65E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.5992	105a	-1.2648	37.84
98a	-7.3472	107a	-0.9746	23.48
99a	-7.2057	108a	-0.7410	3.57
100a	-6.7709	110a	-0.4974	1.57
101a	-6.7379	108a	-0.7410	1.11
102a	-6.7347	105a	-1.2648	1.24
102a	-6.7347	109a	-0.6483	2.01
104a	-6.2246	114a	0.1308	12.17
104a	-6.2246	115a	0.2705	1.71

41 singlet∆E (eV): 5.68Osc. strength : 4.62E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.5992	105a	-1.2648	13.77
98a	-7.3472	107a	-0.9746	1.12
101a	-6.7379	109a	-0.6483	1.81
102a	-6.7347	109a	-0.6483	1.38
102a	-6.7347	110a	-0.4974	1.67
103a	-6.4491	112a	-0.1014	4.26
104a	-6.2246	112a	-0.1014	9.37
104a	-6.2246	113a	0.0611	3.44
104a	-6.2246	114a	0.1308	46.78
104a	-6.2246	115a	0.2705	3.97

42 singlet∆E (eV): 5.73Osc. strength : 5.38E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.5992	105a	-1.2648	6.07
97a	-7.5992	106a	-1.0717	4.02
97a	-7.5992	110a	-0.4974	1.98
98a	-7.3472	107a	-0.9746	3.32
98a	-7.3472	109a	-0.6483	6.32
99a	-7.2057	109a	-0.6483	5.08
100a	-6.7709	109a	-0.6483	3.98
100a	-6.7709	110a	-0.4974	4.81
101a	-6.7379	111a	-0.2468	4.26
102a	-6.7347	110a	-0.4974	2.37

Warning: Σc²_i < 50 %

43 singlet∆E (eV): 5.73Osc. strength : 2.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.5992	105a	-1.2648	8.98
97a	-7.5992	106a	-1.0717	1.48
98a	-7.3472	105a	-1.2648	1.8
98a	-7.3472	106a	-1.0717	7.89
98a	-7.3472	107a	-0.9746	20.29
99a	-7.2057	107a	-0.9746	1.46
100a	-6.7709	109a	-0.6483	17.49
100a	-6.7709	110a	-0.4974	5.44
101a	-6.7379	110a	-0.4974	17.39
102a	-6.7347	110a	-0.4974	7.56

44 singlet∆E (eV): 5.74Osc. strength : 1.87E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.5992	105a	-1.2648	14.03
98a	-7.3472	106a	-1.0717	4.62
98a	-7.3472	107a	-0.9746	12.62
100a	-6.7709	109a	-0.6483	15.84
100a	-6.7709	110a	-0.4974	12.64
101a	-6.7379	110a	-0.4974	6.87
101a	-6.7379	111a	-0.2468	2.59
102a	-6.7347	109a	-0.6483	1.48
102a	-6.7347	110a	-0.4974	2.36
102a	-6.7347	111a	-0.2468	14.04

45 singlet∆E (eV): 5.75Osc. strength : 1.70E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-7.3472	106a	-1.0717	2.33
98a	-7.3472	107a	-0.9746	3.62
100a	-6.7709	110a	-0.4974	25.65
101a	-6.7379	109a	-0.6483	13.91
101a	-6.7379	110a	-0.4974	37.28
102a	-6.7347	109a	-0.6483	3.43
102a	-6.7347	110a	-0.4974	1.9
104a	-6.2246	116a	0.3434	3.57

46 singlet∆E (eV): 5.77Osc. strength : 1.55E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.5992	105a	-1.2648	1.11
97a	-7.5992	106a	-1.0717	2.26
97a	-7.5992	111a	-0.2468	1.92
98a	-7.3472	107a	-0.9746	2.37
98a	-7.3472	108a	-0.7410	1.08
99a	-7.2057	109a	-0.6483	1.6
100a	-6.7709	111a	-0.2468	1.36
101a	-6.7379	111a	-0.2468	6
102a	-6.7347	111a	-0.2468	29.75
102a	-6.7347	114a	0.1308	1.56

Warning: Σc²_i < 50 %

47 singlet∆E (eV): 5.79Osc. strength : 1.10E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-8.4524	105a	-1.2648	1.77
95a	-8.4524	106a	-1.0717	2.31
95a	-8.4524	107a	-0.9746	18.26
95a	-8.4524	108a	-0.7410	6.02
96a	-8.4113	105a	-1.2648	4.12
96a	-8.4113	106a	-1.0717	3.98
96a	-8.4113	107a	-0.9746	25.86
96a	-8.4113	108a	-0.7410	16.27
97a	-7.5992	107a	-0.9746	1.85
98a	-7.3472	107a	-0.9746	1.47

48 singlet∆E (eV): 5.83Osc. strength : 4.07E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.5992	106a	-1.0717	52.97
98a	-7.3472	108a	-0.7410	12.5
98a	-7.3472	109a	-0.6483	1.11
99a	-7.2057	108a	-0.7410	1.12
102a	-6.7347	106a	-1.0717	1.19
102a	-6.7347	110a	-0.4974	2.18
102a	-6.7347	111a	-0.2468	1.32
104a	-6.2246	112a	-0.1014	1.16
104a	-6.2246	115a	0.2705	2.68
104a	-6.2246	116a	0.3434	9.13

49 singlet∆E (eV): 5.84Osc. strength : 2.54E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.5992	106a	-1.0717	6.51
97a	-7.5992	109a	-0.6483	1.47
97a	-7.5992	110a	-0.4974	1.21
98a	-7.3472	109a	-0.6483	10.49
99a	-7.2057	109a	-0.6483	6.09
101a	-6.7379	110a	-0.4974	2.25
102a	-6.7347	110a	-0.4974	1.89
102a	-6.7347	111a	-0.2468	3.03
103a	-6.4491	112a	-0.1014	1.52
103a	-6.4491	113a	0.0611	9.21

Warning: Σc²_i < 50 %

50 singlet∆E (eV): 5.87Osc. strength : 1.68E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.5992	106a	-1.0717	6.17
97a	-7.5992	110a	-0.4974	2.49
98a	-7.3472	109a	-0.6483	7.31
99a	-7.2057	109a	-0.6483	9.62
99a	-7.2057	110a	-0.4974	1.11
100a	-6.7709	110a	-0.4974	1.49
101a	-6.7379	112a	-0.1014	1.03
102a	-6.7347	110a	-0.4974	3.8
103a	-6.4491	112a	-0.1014	1.78
103a	-6.4491	113a	0.0611	9.89

Warning: Σc²_i < 50 %

51 singlet∆E (eV): 5.90Osc. strength : 1.39E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-8.4524	107a	-0.9746	6.82
95a	-8.4524	108a	-0.7410	6.85
96a	-8.4113	107a	-0.9746	7.38
96a	-8.4113	108a	-0.7410	3.6
97a	-7.5992	106a	-1.0717	1.44
97a	-7.5992	107a	-0.9746	7.45
97a	-7.5992	109a	-0.6483	4.17
98a	-7.3472	107a	-0.9746	1.62
98a	-7.3472	108a	-0.7410	6.29
98a	-7.3472	110a	-0.4974	2.92

Warning: Σc²_i < 50 %

52 singlet∆E (eV): 5.91Osc. strength : 1.54E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-8.4524	107a	-0.9746	4.98
95a	-8.4524	108a	-0.7410	5.28
96a	-8.4113	107a	-0.9746	6.31
96a	-8.4113	108a	-0.7410	2.65
97a	-7.5992	106a	-1.0717	1.58
97a	-7.5992	107a	-0.9746	5.36
97a	-7.5992	109a	-0.6483	7.9
98a	-7.3472	109a	-0.6483	3.13
98a	-7.3472	110a	-0.4974	6.25
99a	-7.2057	107a	-0.9746	1.2

Warning: Σc²_i < 50 %

53 singlet∆E (eV): 5.93Osc. strength : 3.79E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-8.4524	107a	-0.9746	1.78
96a	-8.4113	108a	-0.7410	1.1
98a	-7.3472	109a	-0.6483	1.13
98a	-7.3472	111a	-0.2468	1.12
99a	-7.2057	109a	-0.6483	10.33
99a	-7.2057	111a	-0.2468	4.89
101a	-6.7379	111a	-0.2468	19.51
101a	-6.7379	112a	-0.1014	3.01
102a	-6.7347	111a	-0.2468	1.54
103a	-6.4491	111a	-0.2468	4.54

Warning: Σc²_i < 50 %

54 singlet∆E (eV): 5.94Osc. strength : 5.15E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-8.4524	106a	-1.0717	1.2
95a	-8.4524	107a	-0.9746	5.96
95a	-8.4524	108a	-0.7410	1.84
96a	-8.4113	107a	-0.9746	1.09
96a	-8.4113	108a	-0.7410	4.24
97a	-7.5992	107a	-0.9746	28.69
97a	-7.5992	109a	-0.6483	2.31
98a	-7.3472	108a	-0.7410	14.05
98a	-7.3472	110a	-0.4974	1.53
99a	-7.2057	110a	-0.4974	2.38

55 singlet∆E (eV): 5.95Osc. strength : 3.14E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-8.4524	107a	-0.9746	3.14
95a	-8.4524	108a	-0.7410	1.06
96a	-8.4113	108a	-0.7410	2.48
97a	-7.5992	107a	-0.9746	16.07
97a	-7.5992	109a	-0.6483	5.1
98a	-7.3472	109a	-0.6483	1.48
98a	-7.3472	110a	-0.4974	2.6
99a	-7.2057	109a	-0.6483	1.12
99a	-7.2057	110a	-0.4974	9.41
99a	-7.2057	111a	-0.2468	1.04

Warning: Σc²_i < 50 %

56 singlet∆E (eV): 5.97Osc. strength : 6.52E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.5992	106a	-1.0717	4.48
97a	-7.5992	108a	-0.7410	1.29
98a	-7.3472	108a	-0.7410	12.02
99a	-7.2057	109a	-0.6483	10.28
100a	-6.7709	112a	-0.1014	1.71
101a	-6.7379	109a	-0.6483	1.22
101a	-6.7379	111a	-0.2468	9.01
101a	-6.7379	112a	-0.1014	11.67
101a	-6.7379	114a	0.1308	2.55
101a	-6.7379	115a	0.2705	1.06

57 singlet∆E (eV): 5.97Osc. strength : 6.99E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.5992	109a	-0.6483	2.06
98a	-7.3472	108a	-0.7410	1.59
98a	-7.3472	109a	-0.6483	6.94
98a	-7.3472	110a	-0.4974	2.46
99a	-7.2057	109a	-0.6483	5.71
99a	-7.2057	111a	-0.2468	1.19
101a	-6.7379	111a	-0.2468	6.11
101a	-6.7379	112a	-0.1014	13.89
101a	-6.7379	113a	0.0611	3.65
101a	-6.7379	114a	0.1308	5.02

Warning: Σc²_i < 50 %

58 singlet∆E (eV): 6.01Osc. strength : 2.08E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-7.3472	109a	-0.6483	2.34
99a	-7.2057	110a	-0.4974	1.33
99a	-7.2057	111a	-0.2468	3.42
100a	-6.7709	111a	-0.2468	20.31
100a	-6.7709	112a	-0.1014	1.57
100a	-6.7709	113a	0.0611	1.89
100a	-6.7709	114a	0.1308	1.53
101a	-6.7379	111a	-0.2468	21.13
101a	-6.7379	112a	-0.1014	2.63
102a	-6.7347	111a	-0.2468	11.64

59 singlet∆E (eV): 6.02Osc. strength : 9.01E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8819	105a	-1.2648	5.1
94a	-8.6611	106a	-1.0717	4.12
94a	-8.6611	107a	-0.9746	1.26
95a	-8.4524	106a	-1.0717	2.16
96a	-8.4113	105a	-1.2648	9.07
96a	-8.4113	106a	-1.0717	1.47
97a	-7.5992	106a	-1.0717	2.77
97a	-7.5992	107a	-0.9746	9.99
98a	-7.3472	108a	-0.7410	20.68
98a	-7.3472	110a	-0.4974	1.68

60 singlet∆E (eV): 6.02Osc. strength : 2.97E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-7.3472	108a	-0.7410	1.06
99a	-7.2057	110a	-0.4974	1.48
99a	-7.2057	111a	-0.2468	2.39
100a	-6.7709	111a	-0.2468	56.33
100a	-6.7709	113a	0.0611	1.12
101a	-6.7379	111a	-0.2468	7.78
101a	-6.7379	112a	-0.1014	1.87
102a	-6.7347	112a	-0.1014	1.5
103a	-6.4491	113a	0.0611	7.08
103a	-6.4491	115a	0.2705	3.37

61 singlet∆E (eV): 6.03Osc. strength : 4.78E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-8.4113	105a	-1.2648	1.43
97a	-7.5992	107a	-0.9746	2.25
98a	-7.3472	108a	-0.7410	1.74
98a	-7.3472	109a	-0.6483	8.19
100a	-6.7709	111a	-0.2468	4.2
101a	-6.7379	111a	-0.2468	1.23
102a	-6.7347	113a	0.0611	1.59
103a	-6.4491	113a	0.0611	2.3
103a	-6.4491	114a	0.1308	7.79
103a	-6.4491	115a	0.2705	43.01

62 singlet∆E (eV): 6.05Osc. strength : 1.30E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.5992	109a	-0.6483	3.85
97a	-7.5992	110a	-0.4974	3.53
98a	-7.3472	109a	-0.6483	24.51
98a	-7.3472	110a	-0.4974	9.9
99a	-7.2057	109a	-0.6483	16.09
99a	-7.2057	111a	-0.2468	1.95
99a	-7.2057	112a	-0.1014	2.51
101a	-6.7379	112a	-0.1014	2
102a	-6.7347	113a	0.0611	1.47
103a	-6.4491	113a	0.0611	2.01

63 singlet∆E (eV): 6.07Osc. strength : 2.39E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.6611	105a	-1.2648	1.66
95a	-8.4524	105a	-1.2648	3.53
95a	-8.4524	106a	-1.0717	1.01
96a	-8.4113	105a	-1.2648	5.45
96a	-8.4113	106a	-1.0717	4.6
97a	-7.5992	107a	-0.9746	1.47
97a	-7.5992	108a	-0.7410	38.44
101a	-6.7379	112a	-0.1014	2.34
101a	-6.7379	113a	0.0611	2.03
102a	-6.7347	113a	0.0611	15.45

64 singlet∆E (eV): 6.09Osc. strength : 1.03E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-8.4113	105a	-1.2648	1.16
97a	-7.5992	108a	-0.7410	16.31
100a	-6.7709	111a	-0.2468	4.08
100a	-6.7709	113a	0.0611	6.86
100a	-6.7709	114a	0.1308	3.19
100a	-6.7709	115a	0.2705	1.66
100a	-6.7709	116a	0.3434	1.93
101a	-6.7379	113a	0.0611	2.45
102a	-6.7347	112a	-0.1014	1.09
102a	-6.7347	113a	0.0611	2.08

Warning: Σc²_i < 50 %

65 singlet∆E (eV): 6.10Osc. strength : 9.53E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-8.4524	105a	-1.2648	1.6
96a	-8.4113	105a	-1.2648	1.63
96a	-8.4113	106a	-1.0717	1.78
97a	-7.5992	108a	-0.7410	9.18
97a	-7.5992	113a	0.0611	1.17
99a	-7.2057	110a	-0.4974	1.92
100a	-6.7709	111a	-0.2468	3.35
100a	-6.7709	112a	-0.1014	1.07
100a	-6.7709	113a	0.0611	1.24
100a	-6.7709	114a	0.1308	6.24

Warning: Σc²_i < 50 %

66 singlet∆E (eV): 6.11Osc. strength : 6.57E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-8.4524	105a	-1.2648	1.14
96a	-8.4113	105a	-1.2648	3
100a	-6.7709	111a	-0.2468	3.03
100a	-6.7709	112a	-0.1014	1.72
100a	-6.7709	113a	0.0611	11.69
100a	-6.7709	114a	0.1308	4.47
100a	-6.7709	115a	0.2705	3.89
100a	-6.7709	116a	0.3434	2.65
101a	-6.7379	112a	-0.1014	2.47
101a	-6.7379	113a	0.0611	4.63

Warning: Σc²_i < 50 %

67 singlet∆E (eV): 6.13Osc. strength : 1.77E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-6.7709	112a	-0.1014	1.03
101a	-6.7379	114a	0.1308	1.42
102a	-6.7347	112a	-0.1014	20.39
102a	-6.7347	114a	0.1308	8.39
103a	-6.4491	114a	0.1308	1.21
103a	-6.4491	116a	0.3434	1.71
103a	-6.4491	117a	0.4832	1.74
103a	-6.4491	118a	0.5109	2
104a	-6.2246	115a	0.2705	1.52
104a	-6.2246	117a	0.4832	5.7

Warning: Σc²_i < 50 %

68 singlet∆E (eV): 6.13Osc. strength : 5.00E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-8.4524	105a	-1.2648	1.82
96a	-8.4113	105a	-1.2648	3.03
96a	-8.4113	106a	-1.0717	1.47
99a	-7.2057	110a	-0.4974	3.24
101a	-6.7379	112a	-0.1014	2.48
102a	-6.7347	112a	-0.1014	7.09
102a	-6.7347	114a	0.1308	1.58
103a	-6.4491	116a	0.3434	17.4
103a	-6.4491	117a	0.4832	3.79
103a	-6.4491	118a	0.5109	17.89

69 singlet∆E (eV): 6.14Osc. strength : 2.99E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8819	105a	-1.2648	3.86
94a	-8.6611	105a	-1.2648	2.2
94a	-8.6611	106a	-1.0717	1.5
95a	-8.4524	105a	-1.2648	7.72
95a	-8.4524	106a	-1.0717	5.77
96a	-8.4113	105a	-1.2648	23.94
96a	-8.4113	106a	-1.0717	5.8
97a	-7.5992	107a	-0.9746	4.03
97a	-7.5992	108a	-0.7410	12.32
98a	-7.3472	108a	-0.7410	2.92

70 singlet∆E (eV): 6.17Osc. strength : 3.71E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-7.3472	110a	-0.4974	2.03
99a	-7.2057	110a	-0.4974	4.09
100a	-6.7709	112a	-0.1014	2.79
101a	-6.7379	112a	-0.1014	1.65
101a	-6.7379	113a	0.0611	1.64
102a	-6.7347	112a	-0.1014	29.98
102a	-6.7347	114a	0.1308	5.21
103a	-6.4491	116a	0.3434	4.13
103a	-6.4491	117a	0.4832	4.49
103a	-6.4491	118a	0.5109	6.06

71 singlet∆E (eV): 6.17Osc. strength : 1.70E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-8.4113	105a	-1.2648	1.17
97a	-7.5992	108a	-0.7410	1.81
97a	-7.5992	109a	-0.6483	7.65
98a	-7.3472	110a	-0.4974	13.72
99a	-7.2057	109a	-0.6483	5.35
99a	-7.2057	110a	-0.4974	43.86
99a	-7.2057	111a	-0.2468	2.27
101a	-6.7379	112a	-0.1014	1.22
102a	-6.7347	112a	-0.1014	2.13
103a	-6.4491	113a	0.0611	1.16

72 singlet∆E (eV): 6.18Osc. strength : 4.01E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-8.4524	105a	-1.2648	39.4
95a	-8.4524	106a	-1.0717	14.59
96a	-8.4113	105a	-1.2648	15.66
96a	-8.4113	106a	-1.0717	17.12
97a	-7.5992	108a	-0.7410	1.94

73 singlet∆E (eV): 6.21Osc. strength : 1.25E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-6.7709	116a	0.3434	2.29
101a	-6.7379	112a	-0.1014	15.55
101a	-6.7379	113a	0.0611	9.44
101a	-6.7379	114a	0.1308	12.35
101a	-6.7379	115a	0.2705	2.12
101a	-6.7379	116a	0.3434	6.1
102a	-6.7347	112a	-0.1014	1.03
102a	-6.7347	113a	0.0611	2.25
102a	-6.7347	116a	0.3434	3.83
103a	-6.4491	115a	0.2705	5.79

74 singlet∆E (eV): 6.22Osc. strength : 4.36E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-7.2057	110a	-0.4974	1.39
99a	-7.2057	111a	-0.2468	1.28
100a	-6.7709	113a	0.0611	2.32
100a	-6.7709	114a	0.1308	2.51
101a	-6.7379	112a	-0.1014	7.04
101a	-6.7379	113a	0.0611	4.09
101a	-6.7379	114a	0.1308	1.9
101a	-6.7379	116a	0.3434	7.63
102a	-6.7347	113a	0.0611	1.34
102a	-6.7347	114a	0.1308	5.11

Warning: Σc²_i < 50 %

75 singlet∆E (eV): 6.24Osc. strength : 4.81E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.5992	109a	-0.6483	1.76
100a	-6.7709	114a	0.1308	1.53
100a	-6.7709	116a	0.3434	1.01
101a	-6.7379	113a	0.0611	1.05
101a	-6.7379	114a	0.1308	7.13
101a	-6.7379	115a	0.2705	1.53
101a	-6.7379	116a	0.3434	1.13
102a	-6.7347	112a	-0.1014	1.16
102a	-6.7347	113a	0.0611	1.23
102a	-6.7347	114a	0.1308	22.64

Warning: Σc²_i < 50 %

76 singlet∆E (eV): 6.28Osc. strength : 6.59E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-6.7709	112a	-0.1014	9.18
100a	-6.7709	113a	0.0611	2.06
101a	-6.7379	113a	0.0611	1.48
101a	-6.7379	114a	0.1308	2.22
102a	-6.7347	113a	0.0611	1.05
102a	-6.7347	114a	0.1308	4.27
103a	-6.4491	116a	0.3434	4.69
103a	-6.4491	117a	0.4832	31.51
103a	-6.4491	118a	0.5109	27.79
104a	-6.2246	116a	0.3434	1.57

77 singlet∆E (eV): 6.28Osc. strength : 1.23E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-6.7709	112a	-0.1014	51.52
100a	-6.7709	113a	0.0611	10
100a	-6.7709	115a	0.2705	1.6
100a	-6.7709	116a	0.3434	1.42
100a	-6.7709	118a	0.5109	2.38
101a	-6.7379	112a	-0.1014	2.03
101a	-6.7379	113a	0.0611	3.44
101a	-6.7379	116a	0.3434	1.04
102a	-6.7347	112a	-0.1014	5.6
102a	-6.7347	113a	0.0611	1.32

78 singlet∆E (eV): 6.30Osc. strength : 2.60E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.5992	109a	-0.6483	24.73
98a	-7.3472	110a	-0.4974	26.51
98a	-7.3472	111a	-0.2468	1.25
98a	-7.3472	114a	0.1308	1.52
99a	-7.2057	112a	-0.1014	10.27
100a	-6.7709	112a	-0.1014	1.7
101a	-6.7379	114a	0.1308	1.36
101a	-6.7379	116a	0.3434	1.71
102a	-6.7347	114a	0.1308	4.9
102a	-6.7347	115a	0.2705	1.76

79 singlet∆E (eV): 6.32Osc. strength : 5.73E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-7.2057	111a	-0.2468	1.12
100a	-6.7709	112a	-0.1014	1.18
100a	-6.7709	113a	0.0611	3.34
101a	-6.7379	112a	-0.1014	1.04
101a	-6.7379	113a	0.0611	48.04
101a	-6.7379	114a	0.1308	26.29
101a	-6.7379	116a	0.3434	1.37
102a	-6.7347	113a	0.0611	8.68
102a	-6.7347	114a	0.1308	4.19

80 singlet∆E (eV): 6.34Osc. strength : 3.84E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.5992	109a	-0.6483	14.12
98a	-7.3472	109a	-0.6483	2.88
98a	-7.3472	110a	-0.4974	8.08
98a	-7.3472	112a	-0.1014	3.42
99a	-7.2057	109a	-0.6483	1.16
99a	-7.2057	111a	-0.2468	3.68
99a	-7.2057	112a	-0.1014	35.59
99a	-7.2057	113a	0.0611	1.35
99a	-7.2057	114a	0.1308	2.6
100a	-6.7709	115a	0.2705	1.01

81 singlet∆E (eV): 6.36Osc. strength : 3.26E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.5992	109a	-0.6483	3.48
98a	-7.3472	110a	-0.4974	7.13
98a	-7.3472	112a	-0.1014	2.83
99a	-7.2057	112a	-0.1014	11.23
99a	-7.2057	114a	0.1308	1.95
100a	-6.7709	116a	0.3434	1.33
101a	-6.7379	114a	0.1308	1.65
101a	-6.7379	115a	0.2705	1.12
101a	-6.7379	116a	0.3434	3.05
102a	-6.7347	112a	-0.1014	1.31

Warning: Σc²_i < 50 %

82 singlet∆E (eV): 6.38Osc. strength : 1.53E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.5992	110a	-0.4974	6.45
98a	-7.3472	109a	-0.6483	1.11
98a	-7.3472	112a	-0.1014	1.08
99a	-7.2057	112a	-0.1014	2.85
100a	-6.7709	112a	-0.1014	6.03
100a	-6.7709	113a	0.0611	30.2
100a	-6.7709	114a	0.1308	22.82
100a	-6.7709	115a	0.2705	1.19
100a	-6.7709	116a	0.3434	1.56
101a	-6.7379	116a	0.3434	1.57

83 singlet∆E (eV): 6.38Osc. strength : 1.04E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.5992	110a	-0.4974	19.03
98a	-7.3472	109a	-0.6483	2.74
98a	-7.3472	112a	-0.1014	3.69
99a	-7.2057	112a	-0.1014	6.6
100a	-6.7709	112a	-0.1014	1.35
100a	-6.7709	113a	0.0611	13.31
100a	-6.7709	114a	0.1308	10.89
100a	-6.7709	115a	0.2705	1.32
101a	-6.7379	115a	0.2705	3.69
102a	-6.7347	114a	0.1308	2.91

84 singlet∆E (eV): 6.41Osc. strength : 1.31E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.5992	110a	-0.4974	35.47
98a	-7.3472	109a	-0.6483	2.62
98a	-7.3472	111a	-0.2468	1.61
99a	-7.2057	110a	-0.4974	1.06
99a	-7.2057	111a	-0.2468	1.65
102a	-6.7347	115a	0.2705	1.22
102a	-6.7347	118a	0.5109	3.33
102a	-6.7347	119a	0.6866	3.26
103a	-6.4491	119a	0.6866	1.79
104a	-6.2246	115a	0.2705	1.15

85 singlet∆E (eV): 6.43Osc. strength : 1.26E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.5992	110a	-0.4974	6.05
98a	-7.3472	111a	-0.2468	10.64
99a	-7.2057	111a	-0.2468	2.5
101a	-6.7379	115a	0.2705	2.58
102a	-6.7347	115a	0.2705	1.12
102a	-6.7347	116a	0.3434	1.87
102a	-6.7347	119a	0.6866	2.67
103a	-6.4491	119a	0.6866	2.29
104a	-6.2246	119a	0.6866	2.24
104a	-6.2246	120a	0.8472	2.69

Warning: Σc²_i < 50 %

86 singlet∆E (eV): 6.44Osc. strength : 2.99E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.5992	109a	-0.6483	7.42
97a	-7.5992	110a	-0.4974	8.37
98a	-7.3472	111a	-0.2468	48.54
99a	-7.2057	111a	-0.2468	16.1
99a	-7.2057	112a	-0.1014	1.27
102a	-6.7347	117a	0.4832	1.83
104a	-6.2246	120a	0.8472	1.63
104a	-6.2246	121a	0.8883	2.75

87 singlet∆E (eV): 6.46Osc. strength : 3.15E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-6.7709	114a	0.1308	4.59
101a	-6.7379	112a	-0.1014	1.77
101a	-6.7379	114a	0.1308	1.93
101a	-6.7379	115a	0.2705	18.98
101a	-6.7379	116a	0.3434	16.95
101a	-6.7379	117a	0.4832	5.2
101a	-6.7379	118a	0.5109	1.13
101a	-6.7379	119a	0.6866	2.55
102a	-6.7347	115a	0.2705	5.94
102a	-6.7347	117a	0.4832	11.1

88 singlet∆E (eV): 6.48Osc. strength : 1.13E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.5992	109a	-0.6483	2.27
98a	-7.3472	110a	-0.4974	1.09
98a	-7.3472	111a	-0.2468	4.53
98a	-7.3472	112a	-0.1014	1.14
98a	-7.3472	113a	0.0611	1.13
98a	-7.3472	114a	0.1308	1.07
99a	-7.2057	111a	-0.2468	1.77
99a	-7.2057	114a	0.1308	1.51
100a	-6.7709	116a	0.3434	1.47
101a	-6.7379	115a	0.2705	1.24

Warning: Σc²_i < 50 %

89 singlet∆E (eV): 6.49Osc. strength : 2.09E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.6611	105a	-1.2648	1.32
100a	-6.7709	112a	-0.1014	6.31
100a	-6.7709	114a	0.1308	14.67
100a	-6.7709	115a	0.2705	32.56
100a	-6.7709	116a	0.3434	2.07
100a	-6.7709	117a	0.4832	1.31
100a	-6.7709	118a	0.5109	7.13
100a	-6.7709	120a	0.8472	1.76
100a	-6.7709	121a	0.8883	1.28
101a	-6.7379	114a	0.1308	3.11

90 singlet∆E (eV): 6.51Osc. strength : 2.34E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.6611	105a	-1.2648	11.15
97a	-7.5992	111a	-0.2468	1.12
98a	-7.3472	111a	-0.2468	1.44
100a	-6.7709	116a	0.3434	1.44
101a	-6.7379	115a	0.2705	5.36
101a	-6.7379	116a	0.3434	5.38
101a	-6.7379	117a	0.4832	1.68
102a	-6.7347	115a	0.2705	14.58
102a	-6.7347	117a	0.4832	2.93
103a	-6.4491	119a	0.6866	22.87

91 singlet∆E (eV): 6.51Osc. strength : 2.48E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.6611	105a	-1.2648	1.77
99a	-7.2057	112a	-0.1014	1.44
100a	-6.7709	114a	0.1308	3.87
100a	-6.7709	115a	0.2705	5.99
100a	-6.7709	116a	0.3434	1.31
100a	-6.7709	121a	0.8883	1.05
101a	-6.7379	112a	-0.1014	3.72
101a	-6.7379	113a	0.0611	1.24
101a	-6.7379	114a	0.1308	6.13
101a	-6.7379	115a	0.2705	8.96

Warning: Σc²_i < 50 %

92 singlet∆E (eV): 6.52Osc. strength : 6.64E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.6611	105a	-1.2648	1.71
100a	-6.7709	112a	-0.1014	2.65
100a	-6.7709	115a	0.2705	1.23
100a	-6.7709	116a	0.3434	11.08
100a	-6.7709	117a	0.4832	4.12
100a	-6.7709	118a	0.5109	2.74
100a	-6.7709	119a	0.6866	1.31
100a	-6.7709	120a	0.8472	1.16
101a	-6.7379	115a	0.2705	9.91
101a	-6.7379	119a	0.6866	1.24

Warning: Σc²_i < 50 %

93 singlet∆E (eV): 6.53Osc. strength : 9.04E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.6611	105a	-1.2648	2.1
100a	-6.7709	114a	0.1308	1.32
100a	-6.7709	116a	0.3434	20.55
100a	-6.7709	117a	0.4832	10.61
100a	-6.7709	119a	0.6866	5.91
100a	-6.7709	120a	0.8472	1.38
101a	-6.7379	115a	0.2705	4.96
101a	-6.7379	119a	0.6866	1.28
102a	-6.7347	115a	0.2705	7.41
102a	-6.7347	116a	0.3434	11.96

94 singlet∆E (eV): 6.55Osc. strength : 1.18E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.6611	105a	-1.2648	6.66
95a	-8.4524	105a	-1.2648	2.65
95a	-8.4524	106a	-1.0717	3.77
95a	-8.4524	108a	-0.7410	1.89
96a	-8.4113	106a	-1.0717	4.34
98a	-7.3472	112a	-0.1014	1.43
100a	-6.7709	115a	0.2705	3.02
101a	-6.7379	117a	0.4832	1.01
101a	-6.7379	119a	0.6866	1.42
102a	-6.7347	117a	0.4832	1.56

Warning: Σc²_i < 50 %

95 singlet∆E (eV): 6.55Osc. strength : 1.22E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-8.4524	105a	-1.2648	13.71
95a	-8.4524	106a	-1.0717	18.68
95a	-8.4524	108a	-0.7410	7.43
96a	-8.4113	105a	-1.2648	3.22
96a	-8.4113	106a	-1.0717	17.71
96a	-8.4113	108a	-0.7410	2.89
100a	-6.7709	116a	0.3434	3.25
100a	-6.7709	117a	0.4832	1.27
101a	-6.7379	116a	0.3434	2.76
101a	-6.7379	119a	0.6866	2.2

96 singlet∆E (eV): 6.57Osc. strength : 4.54E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.6611	105a	-1.2648	8.69
95a	-8.4524	105a	-1.2648	1.22
95a	-8.4524	106a	-1.0717	7.51
96a	-8.4113	105a	-1.2648	1.42
96a	-8.4113	108a	-0.7410	1.66
97a	-7.5992	111a	-0.2468	1
98a	-7.3472	111a	-0.2468	1.22
99a	-7.2057	113a	0.0611	2.33
100a	-6.7709	115a	0.2705	3.42
100a	-6.7709	116a	0.3434	3.06

Warning: Σc²_i < 50 %

97 singlet∆E (eV): 6.58Osc. strength : 8.27E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.6611	105a	-1.2648	16.32
95a	-8.4524	105a	-1.2648	1.43
95a	-8.4524	106a	-1.0717	3.28
97a	-7.5992	108a	-0.7410	1.63
97a	-7.5992	111a	-0.2468	3.95
98a	-7.3472	112a	-0.1014	1.42
99a	-7.2057	112a	-0.1014	1.13
99a	-7.2057	113a	0.0611	1.05
100a	-6.7709	116a	0.3434	2.69
101a	-6.7379	116a	0.3434	2

Warning: Σc²_i < 50 %

98 singlet∆E (eV): 6.59Osc. strength : 3.66E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-8.4524	105a	-1.2648	1.81
96a	-8.4113	106a	-1.0717	3.6
97a	-7.5992	111a	-0.2468	9.84
98a	-7.3472	111a	-0.2468	1.48
99a	-7.2057	111a	-0.2468	1.79
99a	-7.2057	112a	-0.1014	2.86
99a	-7.2057	113a	0.0611	7.9
99a	-7.2057	114a	0.1308	4.98
101a	-6.7379	114a	0.1308	2.7
101a	-6.7379	116a	0.3434	3.14

Warning: Σc²_i < 50 %

99 singlet∆E (eV): 6.60Osc. strength : 8.77E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-8.4524	105a	-1.2648	4.19
95a	-8.4524	106a	-1.0717	19.86
95a	-8.4524	108a	-0.7410	2.96
96a	-8.4113	105a	-1.2648	7.28
96a	-8.4113	106a	-1.0717	17.98
96a	-8.4113	107a	-0.9746	1.13
96a	-8.4113	108a	-0.7410	8.81
97a	-7.5992	111a	-0.2468	14.99
101a	-6.7379	117a	0.4832	1.74
103a	-6.4491	117a	0.4832	1.02

100 singlet∆E (eV): 6.61Osc. strength : 1.63E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.6611	105a	-1.2648	5.89
95a	-8.4524	105a	-1.2648	2.32
95a	-8.4524	106a	-1.0717	7.32
95a	-8.4524	108a	-0.7410	1.27
96a	-8.4113	105a	-1.2648	2.72
96a	-8.4113	106a	-1.0717	7.05
96a	-8.4113	108a	-0.7410	3.52
97a	-7.5992	111a	-0.2468	4.04
98a	-7.3472	112a	-0.1014	1.63
99a	-7.2057	112a	-0.1014	1.23

Warning: Σc²_i < 50 %

101 singlet∆E (eV): 6.61Osc. strength : 1.38E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.5992	111a	-0.2468	43.44
98a	-7.3472	112a	-0.1014	1.55
99a	-7.2057	113a	0.0611	2.85
101a	-6.7379	117a	0.4832	3.06
102a	-6.7347	111a	-0.2468	1.55
103a	-6.4491	117a	0.4832	2.08
103a	-6.4491	120a	0.8472	19.92
104a	-6.2246	123a	1.0974	1.46
104a	-6.2246	125a	1.1377	4.23

102 singlet∆E (eV): 6.62Osc. strength : 1.26E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.6611	105a	-1.2648	5.42
97a	-7.5992	111a	-0.2468	1.51
98a	-7.3472	112a	-0.1014	7.7
98a	-7.3472	113a	0.0611	1.54
98a	-7.3472	114a	0.1308	1.24
99a	-7.2057	112a	-0.1014	1.08
99a	-7.2057	114a	0.1308	1.1
100a	-6.7709	116a	0.3434	1.96
101a	-6.7379	114a	0.1308	1.71
101a	-6.7379	115a	0.2705	1.02

Warning: Σc²_i < 50 %

103 singlet∆E (eV): 6.63Osc. strength : 7.80E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-6.7709	113a	0.0611	1.09
100a	-6.7709	114a	0.1308	2.04
100a	-6.7709	116a	0.3434	1.56
100a	-6.7709	117a	0.4832	27
100a	-6.7709	119a	0.6866	1.84
100a	-6.7709	121a	0.8883	1.8
100a	-6.7709	122a	0.9626	4.32
100a	-6.7709	123a	1.0974	1.39
100a	-6.7709	124a	1.1027	2.21
100a	-6.7709	125a	1.1377	10.24

104 singlet∆E (eV): 6.64Osc. strength : 5.02E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.6611	105a	-1.2648	1.92
97a	-7.5992	111a	-0.2468	1.67
97a	-7.5992	112a	-0.1014	1.66
97a	-7.5992	113a	0.0611	1.41
97a	-7.5992	114a	0.1308	1.56
98a	-7.3472	112a	-0.1014	11.49
98a	-7.3472	116a	0.3434	1.99
99a	-7.2057	112a	-0.1014	1.65
99a	-7.2057	115a	0.2705	1
99a	-7.2057	116a	0.3434	1.11

Warning: Σc²_i < 50 %

105 singlet∆E (eV): 6.65Osc. strength : 6.73E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.6611	105a	-1.2648	1.08
98a	-7.3472	112a	-0.1014	4.33
100a	-6.7709	114a	0.1308	1.46
100a	-6.7709	117a	0.4832	5.89
100a	-6.7709	124a	1.1027	1.16
101a	-6.7379	117a	0.4832	7.83
102a	-6.7347	125a	1.1377	1.47
103a	-6.4491	119a	0.6866	1.12
103a	-6.4491	120a	0.8472	3.78
103a	-6.4491	121a	0.8883	42.49

106 singlet∆E (eV): 6.66Osc. strength : 1.53E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.5992	112a	-0.1014	1.27
98a	-7.3472	112a	-0.1014	11.12
98a	-7.3472	113a	0.0611	1
98a	-7.3472	114a	0.1308	3.52
98a	-7.3472	115a	0.2705	1.83
99a	-7.2057	113a	0.0611	17.71
99a	-7.2057	114a	0.1308	16.07
99a	-7.2057	115a	0.2705	1.42
99a	-7.2057	116a	0.3434	1.99
99a	-7.2057	118a	0.5109	1.82

107 singlet∆E (eV): 6.69Osc. strength : 5.20E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-6.7709	115a	0.2705	2.1
100a	-6.7709	117a	0.4832	2.66
100a	-6.7709	123a	1.0974	1.23
101a	-6.7379	114a	0.1308	1.2
101a	-6.7379	115a	0.2705	12.6
101a	-6.7379	116a	0.3434	2.18
101a	-6.7379	117a	0.4832	18.59
101a	-6.7379	118a	0.5109	3.37
101a	-6.7379	119a	0.6866	9.89
101a	-6.7379	121a	0.8883	1.7

108 singlet∆E (eV): 6.70Osc. strength : 9.43E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-7.3472	112a	-0.1014	3.73
99a	-7.2057	112a	-0.1014	1.32
100a	-6.7709	114a	0.1308	3.72
100a	-6.7709	115a	0.2705	1.26
100a	-6.7709	116a	0.3434	10.05
100a	-6.7709	117a	0.4832	16.34
100a	-6.7709	119a	0.6866	8.57
100a	-6.7709	122a	0.9626	5.88
100a	-6.7709	123a	1.0974	1.18
100a	-6.7709	124a	1.1027	1.95

109 singlet∆E (eV): 6.71Osc. strength : 5.37E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-7.3472	112a	-0.1014	3.16
98a	-7.3472	113a	0.0611	3.45
98a	-7.3472	114a	0.1308	1.01
100a	-6.7709	116a	0.3434	2.32
100a	-6.7709	117a	0.4832	1.57
100a	-6.7709	122a	0.9626	1.56
100a	-6.7709	125a	1.1377	3.73
101a	-6.7379	118a	0.5109	2.08
102a	-6.7347	118a	0.5109	2.87
102a	-6.7347	124a	1.1027	1.52

Warning: Σc²_i < 50 %

110 singlet∆E (eV): 6.72Osc. strength : 4.94E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-7.3472	112a	-0.1014	1.23
98a	-7.3472	113a	0.0611	1.16
99a	-7.2057	112a	-0.1014	1.48
100a	-6.7709	116a	0.3434	1.48
100a	-6.7709	118a	0.5109	1.74
100a	-6.7709	122a	0.9626	1.71
100a	-6.7709	123a	1.0974	1.27
100a	-6.7709	124a	1.1027	1.88
100a	-6.7709	125a	1.1377	6.52
101a	-6.7379	118a	0.5109	5.06

Warning: Σc²_i < 50 %

111 singlet∆E (eV): 6.73Osc. strength : 1.61E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.5992	113a	0.0611	1.58
97a	-7.5992	114a	0.1308	1.83
97a	-7.5992	116a	0.3434	1.42
98a	-7.3472	112a	-0.1014	1.44
98a	-7.3472	113a	0.0611	27.79
98a	-7.3472	114a	0.1308	1.25
98a	-7.3472	116a	0.3434	1.12
99a	-7.2057	113a	0.0611	5.7
99a	-7.2057	115a	0.2705	8.46
101a	-6.7379	117a	0.4832	1.76

112 singlet∆E (eV): 6.75Osc. strength : 2.01E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-7.3472	113a	0.0611	1.64
98a	-7.3472	114a	0.1308	1.08
98a	-7.3472	116a	0.3434	1.14
99a	-7.2057	113a	0.0611	2.56
99a	-7.2057	115a	0.2705	1.54
100a	-6.7709	118a	0.5109	1.28
100a	-6.7709	119a	0.6866	2.78
101a	-6.7379	115a	0.2705	2.25
101a	-6.7379	118a	0.5109	24.49
101a	-6.7379	119a	0.6866	6.52

Warning: Σc²_i < 50 %

113 singlet∆E (eV): 6.76Osc. strength : 1.31E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-7.3472	112a	-0.1014	1.02
98a	-7.3472	113a	0.0611	16.11
98a	-7.3472	114a	0.1308	1.28
99a	-7.2057	113a	0.0611	3.06
99a	-7.2057	114a	0.1308	6.12
100a	-6.7709	115a	0.2705	1.42
101a	-6.7379	115a	0.2705	1.68
101a	-6.7379	116a	0.3434	3.03
101a	-6.7379	118a	0.5109	19.81
101a	-6.7379	119a	0.6866	10.4

114 singlet∆E (eV): 6.76Osc. strength : 6.15E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-6.7709	124a	1.1027	1.63
100a	-6.7709	125a	1.1377	1.5
101a	-6.7379	115a	0.2705	1.36
101a	-6.7379	117a	0.4832	2.65
101a	-6.7379	118a	0.5109	10.26
101a	-6.7379	119a	0.6866	29.53
101a	-6.7379	123a	1.0974	3.64
101a	-6.7379	124a	1.1027	10.31
101a	-6.7379	125a	1.1377	12.18
101a	-6.7379	128a	1.5561	1.55

115 singlet∆E (eV): 6.77Osc. strength : 2.38E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.6611	107a	-0.9746	1.06
95a	-8.4524	105a	-1.2648	3.87
95a	-8.4524	106a	-1.0717	2.18
95a	-8.4524	107a	-0.9746	36.96
95a	-8.4524	108a	-0.7410	16.9
96a	-8.4113	105a	-1.2648	4.96
96a	-8.4113	107a	-0.9746	9.07
96a	-8.4113	108a	-0.7410	19.61

116 singlet∆E (eV): 6.79Osc. strength : 3.50E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.6611	106a	-1.0717	2.19
97a	-7.5992	113a	0.0611	2.28
98a	-7.3472	111a	-0.2468	1.26
98a	-7.3472	112a	-0.1014	1.72
98a	-7.3472	113a	0.0611	13.58
98a	-7.3472	114a	0.1308	6.19
98a	-7.3472	116a	0.3434	2.6
99a	-7.2057	111a	-0.2468	1.33
99a	-7.2057	114a	0.1308	1.21
99a	-7.2057	115a	0.2705	26.73

117 singlet∆E (eV): 6.79Osc. strength : 5.86E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-8.4524	105a	-1.2648	2.59
95a	-8.4524	107a	-0.9746	6.89
95a	-8.4524	108a	-0.7410	27.77
96a	-8.4113	105a	-1.2648	1.57
96a	-8.4113	106a	-1.0717	1.31
96a	-8.4113	107a	-0.9746	27.97
96a	-8.4113	108a	-0.7410	16.09
100a	-6.7709	115a	0.2705	1.78
100a	-6.7709	118a	0.5109	5.31

118 singlet∆E (eV): 6.80Osc. strength : 1.63E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.6611	106a	-1.0717	1.37
94a	-8.6611	107a	-0.9746	1.12
95a	-8.4524	107a	-0.9746	2.52
95a	-8.4524	108a	-0.7410	1.98
96a	-8.4113	107a	-0.9746	2.56
96a	-8.4113	108a	-0.7410	3.31
100a	-6.7709	115a	0.2705	9.08
100a	-6.7709	116a	0.3434	1.25
100a	-6.7709	117a	0.4832	1.77
100a	-6.7709	118a	0.5109	25.75

119 singlet∆E (eV): 6.81Osc. strength : 1.81E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.6611	106a	-1.0717	8.92
94a	-8.6611	107a	-0.9746	5.06
98a	-7.3472	114a	0.1308	1.36
98a	-7.3472	116a	0.3434	2.37
99a	-7.2057	116a	0.3434	3.52
100a	-6.7709	115a	0.2705	3.18
100a	-6.7709	118a	0.5109	12.59
100a	-6.7709	119a	0.6866	5.85
100a	-6.7709	125a	1.1377	1.56
102a	-6.7347	118a	0.5109	2.84

Warning: Σc²_i < 50 %

120 singlet∆E (eV): 6.81Osc. strength : 2.59E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.6611	106a	-1.0717	4.88
94a	-8.6611	107a	-0.9746	2.59
98a	-7.3472	114a	0.1308	7.83
99a	-7.2057	114a	0.1308	2.9
99a	-7.2057	115a	0.2705	11.94
100a	-6.7709	118a	0.5109	2.88
102a	-6.7347	116a	0.3434	1.46
102a	-6.7347	119a	0.6866	18.91
103a	-6.4491	120a	0.8472	1.31
103a	-6.4491	121a	0.8883	1.49

121 singlet∆E (eV): 6.82Osc. strength : 3.25E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.5992	113a	0.0611	5.22
97a	-7.5992	114a	0.1308	4.54
97a	-7.5992	115a	0.2705	1.64
98a	-7.3472	112a	-0.1014	1.22
98a	-7.3472	114a	0.1308	7.92
98a	-7.3472	115a	0.2705	6.44
98a	-7.3472	116a	0.3434	3.02
99a	-7.2057	113a	0.0611	6.19
99a	-7.2057	115a	0.2705	9.97
99a	-7.2057	116a	0.3434	12.04

122 singlet∆E (eV): 6.82Osc. strength : 8.24E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.6611	106a	-1.0717	10.55
94a	-8.6611	107a	-0.9746	5.06
98a	-7.3472	112a	-0.1014	2.02
98a	-7.3472	114a	0.1308	8.37
99a	-7.2057	114a	0.1308	1.69
100a	-6.7709	115a	0.2705	1.27
100a	-6.7709	117a	0.4832	1.78
100a	-6.7709	118a	0.5109	9.37
100a	-6.7709	119a	0.6866	25.34
100a	-6.7709	122a	0.9626	1.16

123 singlet∆E (eV): 6.85Osc. strength : 3.48E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.6611	106a	-1.0717	20.13
94a	-8.6611	107a	-0.9746	17.43
97a	-7.5992	113a	0.0611	3.22
97a	-7.5992	114a	0.1308	1.92
98a	-7.3472	112a	-0.1014	10.69
98a	-7.3472	113a	0.0611	1.71
98a	-7.3472	114a	0.1308	10.07
98a	-7.3472	116a	0.3434	1.77
99a	-7.2057	114a	0.1308	5.86
99a	-7.2057	116a	0.3434	5.02

124 singlet∆E (eV): 6.88Osc. strength : 7.28E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.5992	112a	-0.1014	6.85
97a	-7.5992	114a	0.1308	2.29
98a	-7.3472	112a	-0.1014	1.5
98a	-7.3472	114a	0.1308	6.05
98a	-7.3472	116a	0.3434	1.48
99a	-7.2057	115a	0.2705	2.8
99a	-7.2057	116a	0.3434	8.02
99a	-7.2057	117a	0.4832	2.49
99a	-7.2057	118a	0.5109	11.47
102a	-6.7347	118a	0.5109	1.72

Warning: Σc²_i < 50 %

125 singlet∆E (eV): 6.89Osc. strength : 2.56E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.6611	107a	-0.9746	1.09
97a	-7.5992	112a	-0.1014	6.5
97a	-7.5992	113a	0.0611	9.71
97a	-7.5992	114a	0.1308	1.65
98a	-7.3472	112a	-0.1014	1.07
98a	-7.3472	114a	0.1308	2.9
98a	-7.3472	115a	0.2705	1.54
99a	-7.2057	112a	-0.1014	1.08
99a	-7.2057	114a	0.1308	2.31
99a	-7.2057	116a	0.3434	6.28

Warning: Σc²_i < 50 %

126 singlet∆E (eV): 6.91Osc. strength : 8.46E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8819	105a	-1.2648	1.96
94a	-8.6611	105a	-1.2648	1.11
94a	-8.6611	107a	-0.9746	2.56
97a	-7.5992	112a	-0.1014	1.25
97a	-7.5992	113a	0.0611	13.2
97a	-7.5992	114a	0.1308	2.62
98a	-7.3472	115a	0.2705	1.26
99a	-7.2057	114a	0.1308	4.91
102a	-6.7347	120a	0.8472	3.76
102a	-6.7347	121a	0.8883	2.1

Warning: Σc²_i < 50 %

127 singlet∆E (eV): 6.93Osc. strength : 6.94E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.5992	113a	0.0611	27.05
97a	-7.5992	114a	0.1308	3.86
99a	-7.2057	115a	0.2705	2.37
99a	-7.2057	116a	0.3434	13.9
99a	-7.2057	117a	0.4832	6.89
99a	-7.2057	118a	0.5109	7.91
102a	-6.7347	119a	0.6866	1.08
102a	-6.7347	120a	0.8472	1.15
104a	-6.2246	126a	1.3280	16.43

128 singlet∆E (eV): 6.95Osc. strength : 4.54E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.5992	112a	-0.1014	17.4
97a	-7.5992	114a	0.1308	4.51
97a	-7.5992	118a	0.5109	2.38
98a	-7.3472	112a	-0.1014	1.85
98a	-7.3472	114a	0.1308	1.01
98a	-7.3472	115a	0.2705	12.59
98a	-7.3472	116a	0.3434	3.65
99a	-7.2057	114a	0.1308	7.1
99a	-7.2057	117a	0.4832	1.97
99a	-7.2057	118a	0.5109	2.77

129 singlet∆E (eV): 6.95Osc. strength : 8.02E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8819	105a	-1.2648	10.54
93a	-8.8819	106a	-1.0717	1.5
94a	-8.6611	105a	-1.2648	1.65
94a	-8.6611	107a	-0.9746	1.18
95a	-8.4524	109a	-0.6483	1.19
95a	-8.4524	111a	-0.2468	1.09
96a	-8.4113	109a	-0.6483	1.06
97a	-7.5992	111a	-0.2468	1.93
97a	-7.5992	114a	0.1308	1.1
98a	-7.3472	111a	-0.2468	1.49

Warning: Σc²_i < 50 %

130 singlet∆E (eV): 6.96Osc. strength : 3.11E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8819	105a	-1.2648	2.07
93a	-8.8819	106a	-1.0717	2.36
95a	-8.4524	109a	-0.6483	2.55
95a	-8.4524	111a	-0.2468	5.15
96a	-8.4113	109a	-0.6483	1.25
96a	-8.4113	111a	-0.2468	1.9
97a	-7.5992	111a	-0.2468	2.6
97a	-7.5992	112a	-0.1014	3
98a	-7.3472	111a	-0.2468	1.51
98a	-7.3472	113a	0.0611	3.73

Warning: Σc²_i < 50 %

131 singlet∆E (eV): 6.98Osc. strength : 5.99E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8819	105a	-1.2648	30.16
93a	-8.8819	106a	-1.0717	4.35
94a	-8.6611	105a	-1.2648	1.23
94a	-8.6611	106a	-1.0717	4.21
94a	-8.6611	107a	-0.9746	1.86
97a	-7.5992	114a	0.1308	2.48
99a	-7.2057	117a	0.4832	3.38
99a	-7.2057	118a	0.5109	3.96
102a	-6.7347	120a	0.8472	1.44
102a	-6.7347	125a	1.1377	1.07

132 singlet∆E (eV): 6.99Osc. strength : 3.19E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8819	105a	-1.2648	3.22
94a	-8.6611	106a	-1.0717	5.61
94a	-8.6611	107a	-0.9746	9.69
94a	-8.6611	110a	-0.4974	1.51
95a	-8.4524	109a	-0.6483	2.06
96a	-8.4113	109a	-0.6483	17.08
98a	-7.3472	113a	0.0611	2.05
98a	-7.3472	117a	0.4832	3.03
98a	-7.3472	118a	0.5109	2.13
99a	-7.2057	111a	-0.2468	1.13

Warning: Σc²_i < 50 %

133 singlet∆E (eV): 6.99Osc. strength : 2.33E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8819	105a	-1.2648	3.87
94a	-8.6611	106a	-1.0717	1.63
94a	-8.6611	109a	-0.6483	1.03
95a	-8.4524	111a	-0.2468	2.11
96a	-8.4113	111a	-0.2468	1.22
97a	-7.5992	112a	-0.1014	2.9
97a	-7.5992	113a	0.0611	3.64
97a	-7.5992	114a	0.1308	1.65
97a	-7.5992	115a	0.2705	2.15
98a	-7.3472	114a	0.1308	1.98

Warning: Σc²_i < 50 %

134 singlet∆E (eV): 7.00Osc. strength : 4.86E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8819	105a	-1.2648	2.61
93a	-8.8819	107a	-0.9746	1.01
94a	-8.6611	106a	-1.0717	1.21
94a	-8.6611	107a	-0.9746	2.54
96a	-8.4113	109a	-0.6483	37.5
97a	-7.5992	112a	-0.1014	2.55
97a	-7.5992	114a	0.1308	1.92
98a	-7.3472	113a	0.0611	1.09
98a	-7.3472	117a	0.4832	2.68
98a	-7.3472	118a	0.5109	2.08

135 singlet∆E (eV): 7.01Osc. strength : 3.79E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8819	105a	-1.2648	1.63
94a	-8.6611	106a	-1.0717	1.26
94a	-8.6611	107a	-0.9746	2.52
95a	-8.4524	109a	-0.6483	1.52
97a	-7.5992	112a	-0.1014	13.82
98a	-7.3472	114a	0.1308	1.62
98a	-7.3472	119a	0.6866	1.21
99a	-7.2057	116a	0.3434	1.75
99a	-7.2057	117a	0.4832	2.46
99a	-7.2057	118a	0.5109	1.75

Warning: Σc²_i < 50 %

136 singlet∆E (eV): 7.02Osc. strength : 3.20E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8819	106a	-1.0717	2.08
94a	-8.6611	106a	-1.0717	4.42
94a	-8.6611	107a	-0.9746	10.52
95a	-8.4524	109a	-0.6483	1.96
96a	-8.4113	109a	-0.6483	15.98
97a	-7.5992	112a	-0.1014	7.12
97a	-7.5992	113a	0.0611	1.07
98a	-7.3472	117a	0.4832	1.4
99a	-7.2057	116a	0.3434	2.45
99a	-7.2057	117a	0.4832	2.96

Warning: Σc²_i < 50 %

137 singlet∆E (eV): 7.03Osc. strength : 2.09E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8819	105a	-1.2648	1.08
94a	-8.6611	107a	-0.9746	1.54
96a	-8.4113	109a	-0.6483	2.61
97a	-7.5992	114a	0.1308	2.52
98a	-7.3472	117a	0.4832	1.58
98a	-7.3472	118a	0.5109	1.4
98a	-7.3472	119a	0.6866	1.44
101a	-6.7379	121a	0.8883	1.59
102a	-6.7347	120a	0.8472	4.94
102a	-6.7347	122a	0.9626	1.52

Warning: Σc²_i < 50 %

138 singlet∆E (eV): 7.03Osc. strength : 3.80E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8819	105a	-1.2648	4.95
93a	-8.8819	106a	-1.0717	15.23
93a	-8.8819	107a	-0.9746	3.27
94a	-8.6611	106a	-1.0717	3.19
94a	-8.6611	107a	-0.9746	6.76
94a	-8.6611	109a	-0.6483	1.58
95a	-8.4524	109a	-0.6483	2.03
96a	-8.4113	109a	-0.6483	5.2
97a	-7.5992	114a	0.1308	2.9
98a	-7.3472	116a	0.3434	2.06

Warning: Σc²_i < 50 %

139 singlet∆E (eV): 7.04Osc. strength : 2.26E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-8.4524	109a	-0.6483	18.31
98a	-7.3472	115a	0.2705	2.99
98a	-7.3472	116a	0.3434	2.56
98a	-7.3472	117a	0.4832	8.7
99a	-7.2057	111a	-0.2468	1.59
99a	-7.2057	114a	0.1308	1.17
99a	-7.2057	116a	0.3434	3.77
99a	-7.2057	117a	0.4832	6.46
99a	-7.2057	118a	0.5109	5.61
101a	-6.7379	120a	0.8472	4.2

140 singlet∆E (eV): 7.05Osc. strength : 1.29E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8819	105a	-1.2648	1.15
93a	-8.8819	106a	-1.0717	2.27
94a	-8.6611	106a	-1.0717	2.32
94a	-8.6611	107a	-0.9746	4.05
94a	-8.6611	110a	-0.4974	1.37
96a	-8.4113	109a	-0.6483	1.77
97a	-7.5992	112a	-0.1014	6.03
97a	-7.5992	114a	0.1308	3.79
97a	-7.5992	115a	0.2705	1.05
98a	-7.3472	115a	0.2705	1.44

Warning: Σc²_i < 50 %

141 singlet∆E (eV): 7.06Osc. strength : 4.93E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8819	105a	-1.2648	1.18
93a	-8.8819	106a	-1.0717	19.08
93a	-8.8819	107a	-0.9746	1.09
93a	-8.8819	110a	-0.4974	1.17
94a	-8.6611	108a	-0.7410	1.41
94a	-8.6611	109a	-0.6483	4.55
95a	-8.4524	109a	-0.6483	3.36
97a	-7.5992	112a	-0.1014	2.79
97a	-7.5992	114a	0.1308	2.42
98a	-7.3472	115a	0.2705	3.94

Warning: Σc²_i < 50 %

142 singlet∆E (eV): 7.08Osc. strength : 3.44E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8819	106a	-1.0717	5.4
93a	-8.8819	107a	-0.9746	1.79
95a	-8.4524	109a	-0.6483	42.13
96a	-8.4113	109a	-0.6483	2.83
96a	-8.4113	110a	-0.4974	2.37
97a	-7.5992	116a	0.3434	1.52
98a	-7.3472	115a	0.2705	1.63
98a	-7.3472	117a	0.4832	1.37
99a	-7.2057	116a	0.3434	1.94
99a	-7.2057	117a	0.4832	3.22

143 singlet∆E (eV): 7.09Osc. strength : 2.25E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.6611	108a	-0.7410	2.15
94a	-8.6611	109a	-0.6483	3.11
95a	-8.4524	109a	-0.6483	5.26
98a	-7.3472	114a	0.1308	1.83
102a	-6.7347	121a	0.8883	4.11
103a	-6.4491	123a	1.0974	6.17
103a	-6.4491	124a	1.1027	8.17
103a	-6.4491	126a	1.3280	39.33
103a	-6.4491	127a	1.4692	3.1
104a	-6.2246	128a	1.5561	1.07

144 singlet∆E (eV): 7.09Osc. strength : 2.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8819	106a	-1.0717	7.49
93a	-8.8819	107a	-0.9746	12.68
93a	-8.8819	109a	-0.6483	1.43
93a	-8.8819	110a	-0.4974	3.81
94a	-8.6611	109a	-0.6483	22.63
97a	-7.5992	114a	0.1308	1.44
98a	-7.3472	114a	0.1308	4.47
98a	-7.3472	115a	0.2705	6.61
98a	-7.3472	116a	0.3434	2.98
99a	-7.2057	115a	0.2705	1.72

145 singlet∆E (eV): 7.10Osc. strength : 3.30E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.5992	112a	-0.1014	2.64
97a	-7.5992	114a	0.1308	1.15
98a	-7.3472	114a	0.1308	1.43
98a	-7.3472	115a	0.2705	11.83
99a	-7.2057	115a	0.2705	1.99
100a	-6.7709	119a	0.6866	2.11
100a	-6.7709	122a	0.9626	2.24
101a	-6.7379	120a	0.8472	2.63
101a	-6.7379	121a	0.8883	1.49
101a	-6.7379	122a	0.9626	2.61

Warning: Σc²_i < 50 %

146 singlet∆E (eV): 7.11Osc. strength : 2.37E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8819	106a	-1.0717	3.16
93a	-8.8819	107a	-0.9746	4.67
93a	-8.8819	109a	-0.6483	1.37
93a	-8.8819	110a	-0.4974	2.75
94a	-8.6611	109a	-0.6483	18.01
97a	-7.5992	112a	-0.1014	5.36
97a	-7.5992	113a	0.0611	1.68
98a	-7.3472	115a	0.2705	5.33
98a	-7.3472	116a	0.3434	4.96
98a	-7.3472	117a	0.4832	2.5

Warning: Σc²_i < 50 %

147 singlet∆E (eV): 7.12Osc. strength : 1.75E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-8.4524	109a	-0.6483	1.08
98a	-7.3472	115a	0.2705	1.22
100a	-6.7709	118a	0.5109	6.35
100a	-6.7709	119a	0.6866	2.84
100a	-6.7709	120a	0.8472	20.13
100a	-6.7709	121a	0.8883	1.94
100a	-6.7709	126a	1.3280	1.77
101a	-6.7379	120a	0.8472	4.91
102a	-6.7347	118a	0.5109	1.04
102a	-6.7347	120a	0.8472	3.18

Warning: Σc²_i < 50 %

148 singlet∆E (eV): 7.13Osc. strength : 4.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.6611	107a	-0.9746	1.13
97a	-7.5992	112a	-0.1014	2.13
98a	-7.3472	115a	0.2705	8.84
99a	-7.2057	117a	0.4832	1.2
99a	-7.2057	118a	0.5109	1.63
100a	-6.7709	118a	0.5109	4.04
100a	-6.7709	119a	0.6866	3.62
100a	-6.7709	120a	0.8472	10.97
100a	-6.7709	121a	0.8883	6.74
100a	-6.7709	126a	1.3280	1.01

Warning: Σc²_i < 50 %

149 singlet∆E (eV): 7.14Osc. strength : 1.90E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.6611	108a	-0.7410	1.76
97a	-7.5992	112a	-0.1014	1.45
97a	-7.5992	113a	0.0611	1.01
98a	-7.3472	115a	0.2705	3.48
98a	-7.3472	116a	0.3434	1.41
98a	-7.3472	117a	0.4832	6.73
99a	-7.2057	114a	0.1308	1.12
99a	-7.2057	118a	0.5109	1.1
99a	-7.2057	120a	0.8472	1.57
100a	-6.7709	120a	0.8472	4.15

Warning: Σc²_i < 50 %

150 singlet∆E (eV): 7.14Osc. strength : 5.99E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.6611	108a	-0.7410	3.89
97a	-7.5992	116a	0.3434	1.89
97a	-7.5992	117a	0.4832	1.11
98a	-7.3472	116a	0.3434	1.06
100a	-6.7709	116a	0.3434	1.32
100a	-6.7709	117a	0.4832	1.75
100a	-6.7709	119a	0.6866	2.91
100a	-6.7709	121a	0.8883	19.87
100a	-6.7709	122a	0.9626	10.76
100a	-6.7709	124a	1.1027	2.62

Warning: Σc²_i < 50 %

151 singlet∆E (eV): 7.15Osc. strength : 5.37E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-8.4113	110a	-0.4974	1.19
100a	-6.7709	116a	0.3434	1.08
100a	-6.7709	117a	0.4832	1.02
100a	-6.7709	120a	0.8472	22.83
100a	-6.7709	122a	0.9626	7.08
101a	-6.7379	118a	0.5109	3.41
101a	-6.7379	120a	0.8472	8.72
101a	-6.7379	121a	0.8883	11.71
101a	-6.7379	124a	1.1027	2.23
102a	-6.7347	121a	0.8883	3.89

152 singlet∆E (eV): 7.16Osc. strength : 4.79E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.6611	108a	-0.7410	3.12
96a	-8.4113	110a	-0.4974	2.65
98a	-7.3472	117a	0.4832	1.53
99a	-7.2057	111a	-0.2468	1.21
99a	-7.2057	118a	0.5109	2.81
100a	-6.7709	120a	0.8472	1.99
100a	-6.7709	121a	0.8883	1.3
101a	-6.7379	118a	0.5109	2.07
101a	-6.7379	120a	0.8472	9.15
101a	-6.7379	121a	0.8883	10.24

Warning: Σc²_i < 50 %

153 singlet∆E (eV): 7.17Osc. strength : 5.64E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.6611	108a	-0.7410	47.41
94a	-8.6611	109a	-0.6483	2.11
96a	-8.4113	110a	-0.4974	4.4
97a	-7.5992	116a	0.3434	1.84
97a	-7.5992	119a	0.6866	1.33
98a	-7.3472	114a	0.1308	1.25
98a	-7.3472	117a	0.4832	3.42
99a	-7.2057	113a	0.0611	1.19
99a	-7.2057	118a	0.5109	3.17
100a	-6.7709	121a	0.8883	2.89

154 singlet∆E (eV): 7.17Osc. strength : 9.65E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8819	106a	-1.0717	8.54
93a	-8.8819	107a	-0.9746	52.13
93a	-8.8819	109a	-0.6483	1.32
94a	-8.6611	105a	-1.2648	4.27
94a	-8.6611	108a	-0.7410	2.61
94a	-8.6611	109a	-0.6483	4.32
96a	-8.4113	110a	-0.4974	2.44
98a	-7.3472	116a	0.3434	1.03
102a	-6.7347	125a	1.1377	1.25
104a	-6.2246	125a	1.1377	1.18

155 singlet∆E (eV): 7.19Osc. strength : 1.31E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8819	107a	-0.9746	1.3
96a	-8.4113	110a	-0.4974	3.05
97a	-7.5992	113a	0.0611	3.6
97a	-7.5992	114a	0.1308	11.4
98a	-7.3472	116a	0.3434	3.1
98a	-7.3472	117a	0.4832	8.75
98a	-7.3472	118a	0.5109	3.55
99a	-7.2057	117a	0.4832	1.5
99a	-7.2057	120a	0.8472	1.23
101a	-6.7379	123a	1.0974	1.13

Warning: Σc²_i < 50 %

156 singlet∆E (eV): 7.19Osc. strength : 1.89E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8819	106a	-1.0717	3.16
93a	-8.8819	107a	-0.9746	1.23
93a	-8.8819	109a	-0.6483	1.82
94a	-8.6611	108a	-0.7410	10.07
94a	-8.6611	109a	-0.6483	1.67
94a	-8.6611	110a	-0.4974	3.48
95a	-8.4524	110a	-0.4974	2.16
96a	-8.4113	110a	-0.4974	1.32
97a	-7.5992	114a	0.1308	3.86
97a	-7.5992	116a	0.3434	6.8

Warning: Σc²_i < 50 %

157 singlet∆E (eV): 7.20Osc. strength : 9.56E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8819	106a	-1.0717	1.39
93a	-8.8819	109a	-0.6483	15.1
93a	-8.8819	110a	-0.4974	1.41
94a	-8.6611	108a	-0.7410	2.15
94a	-8.6611	110a	-0.4974	19.21
95a	-8.4524	110a	-0.4974	1.16
96a	-8.4113	110a	-0.4974	1.31
97a	-7.5992	116a	0.3434	3.55
98a	-7.3472	116a	0.3434	7.78
98a	-7.3472	117a	0.4832	1.9

158 singlet∆E (eV): 7.20Osc. strength : 2.75E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8819	107a	-0.9746	1.19
94a	-8.6611	110a	-0.4974	1.82
97a	-7.5992	113a	0.0611	1.3
97a	-7.5992	114a	0.1308	15.28
97a	-7.5992	116a	0.3434	7.05
97a	-7.5992	117a	0.4832	2.69
97a	-7.5992	119a	0.6866	1.02
98a	-7.3472	116a	0.3434	4.52
98a	-7.3472	117a	0.4832	3.08
98a	-7.3472	118a	0.5109	2.6

Warning: Σc²_i < 50 %

159 singlet∆E (eV): 7.21Osc. strength : 1.30E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8819	109a	-0.6483	3.92
94a	-8.6611	108a	-0.7410	2.05
94a	-8.6611	110a	-0.4974	6.38
97a	-7.5992	115a	0.2705	2.19
98a	-7.3472	115a	0.2705	1.42
98a	-7.3472	118a	0.5109	1.5
99a	-7.2057	119a	0.6866	1.45
100a	-6.7709	119a	0.6866	1.48
100a	-6.7709	120a	0.8472	1.97
100a	-6.7709	121a	0.8883	1.91

Warning: Σc²_i < 50 %

160 singlet∆E (eV): 7.21Osc. strength : 7.19E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8819	107a	-0.9746	1.13
93a	-8.8819	108a	-0.7410	1.42
93a	-8.8819	109a	-0.6483	4.52
94a	-8.6611	108a	-0.7410	2.25
94a	-8.6611	110a	-0.4974	6.48
97a	-7.5992	115a	0.2705	1.84
97a	-7.5992	116a	0.3434	8.35
97a	-7.5992	117a	0.4832	4.38
98a	-7.3472	117a	0.4832	1.13
98a	-7.3472	119a	0.6866	1.62

Warning: Σc²_i < 50 %

161 singlet∆E (eV): 7.23Osc. strength : 5.50E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.6611	108a	-0.7410	1.09
94a	-8.6611	109a	-0.6483	1.59
95a	-8.4524	109a	-0.6483	1.03
96a	-8.4113	110a	-0.4974	9.33
97a	-7.5992	115a	0.2705	3.34
97a	-7.5992	116a	0.3434	1.35
98a	-7.3472	117a	0.4832	6.83
98a	-7.3472	118a	0.5109	3.34
100a	-6.7709	119a	0.6866	2.07
100a	-6.7709	120a	0.8472	6.1

Warning: Σc²_i < 50 %

162 singlet∆E (eV): 7.23Osc. strength : 5.25E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.6611	109a	-0.6483	1.83
95a	-8.4524	110a	-0.4974	3.88
96a	-8.4113	110a	-0.4974	3.42
96a	-8.4113	111a	-0.2468	2.11
97a	-7.5992	115a	0.2705	14.4
97a	-7.5992	116a	0.3434	1.03
98a	-7.3472	117a	0.4832	7.97
98a	-7.3472	118a	0.5109	8.91
98a	-7.3472	119a	0.6866	1.9
100a	-6.7709	119a	0.6866	1.24

Warning: Σc²_i < 50 %

163 singlet∆E (eV): 7.25Osc. strength : 1.52E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-7.3472	119a	0.6866	1.02
100a	-6.7709	121a	0.8883	5.45
100a	-6.7709	123a	1.0974	3.77
100a	-6.7709	124a	1.1027	3.23
101a	-6.7379	121a	0.8883	8.13
101a	-6.7379	122a	0.9626	13.39
101a	-6.7379	123a	1.0974	23.44
101a	-6.7379	124a	1.1027	11.78
101a	-6.7379	126a	1.3280	7.26
102a	-6.7347	123a	1.0974	3.17

164 singlet∆E (eV): 7.25Osc. strength : 7.73E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.6611	108a	-0.7410	1.08
94a	-8.6611	109a	-0.6483	1.78
94a	-8.6611	110a	-0.4974	1.22
95a	-8.4524	109a	-0.6483	1.28
95a	-8.4524	110a	-0.4974	1.82
96a	-8.4113	110a	-0.4974	45.21
97a	-7.5992	115a	0.2705	4.38
98a	-7.3472	117a	0.4832	2.63
98a	-7.3472	118a	0.5109	4.88
99a	-7.2057	119a	0.6866	1.73

165 singlet∆E (eV): 7.27Osc. strength : 5.61E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8819	106a	-1.0717	2.73
95a	-8.4524	110a	-0.4974	9.84
96a	-8.4113	110a	-0.4974	1.89
97a	-7.5992	116a	0.3434	5.2
97a	-7.5992	119a	0.6866	1.28
98a	-7.3472	117a	0.4832	1.04
99a	-7.2057	119a	0.6866	1.83
100a	-6.7709	123a	1.0974	1.17
102a	-6.7347	123a	1.0974	8.2
103a	-6.4491	127a	1.4692	3.66

Warning: Σc²_i < 50 %

166 singlet∆E (eV): 7.28Osc. strength : 7.91E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8819	108a	-0.7410	1.27
95a	-8.4524	110a	-0.4974	6.83
96a	-8.4113	110a	-0.4974	2.66
97a	-7.5992	116a	0.3434	2.29
98a	-7.3472	115a	0.2705	1.06
98a	-7.3472	116a	0.3434	1.04
98a	-7.3472	118a	0.5109	2.96
98a	-7.3472	119a	0.6866	2.27
99a	-7.2057	119a	0.6866	6.58
101a	-6.7379	125a	1.1377	1.69

Warning: Σc²_i < 50 %

167 singlet∆E (eV): 7.29Osc. strength : 3.86E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8819	108a	-0.7410	16.83
95a	-8.4524	110a	-0.4974	45.42
96a	-8.4113	110a	-0.4974	2.81
97a	-7.5992	114a	0.1308	1.11
97a	-7.5992	116a	0.3434	4.05
98a	-7.3472	116a	0.3434	1.03
98a	-7.3472	118a	0.5109	1.71
99a	-7.2057	119a	0.6866	1.21
101a	-6.7379	122a	0.9626	1.32
101a	-6.7379	124a	1.1027	2.47

168 singlet∆E (eV): 7.29Osc. strength : 7.55E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8819	108a	-0.7410	10.99
95a	-8.4524	110a	-0.4974	9.49
96a	-8.4113	110a	-0.4974	3.35
96a	-8.4113	111a	-0.2468	1.97
97a	-7.5992	116a	0.3434	4.73
97a	-7.5992	117a	0.4832	1.99
98a	-7.3472	116a	0.3434	2
99a	-7.2057	119a	0.6866	15.24
101a	-6.7379	123a	1.0974	4.09
101a	-6.7379	125a	1.1377	1

169 singlet∆E (eV): 7.31Osc. strength : 8.31E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8819	108a	-0.7410	6.74
96a	-8.4113	110a	-0.4974	1.63
96a	-8.4113	111a	-0.2468	1.88
97a	-7.5992	115a	0.2705	2.24
99a	-7.2057	119a	0.6866	4.36
101a	-6.7379	123a	1.0974	3.09
101a	-6.7379	124a	1.1027	5.47
102a	-6.7347	120a	0.8472	1.29
102a	-6.7347	122a	0.9626	1.07
102a	-6.7347	123a	1.0974	6.29

Warning: Σc²_i < 50 %

170 singlet∆E (eV): 7.31Osc. strength : 1.29E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8819	108a	-0.7410	16.69
95a	-8.4524	110a	-0.4974	1.65
96a	-8.4113	111a	-0.2468	1.31
97a	-7.5992	116a	0.3434	3.62
97a	-7.5992	117a	0.4832	1.33
98a	-7.3472	118a	0.5109	4.39
99a	-7.2057	119a	0.6866	13.12
101a	-6.7379	123a	1.0974	1.45
101a	-6.7379	124a	1.1027	4.56
102a	-6.7347	122a	0.9626	1.16

Warning: Σc²_i < 50 %

171 singlet∆E (eV): 7.32Osc. strength : 3.42E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8819	108a	-0.7410	11.64
97a	-7.5992	117a	0.4832	8.58
98a	-7.3472	119a	0.6866	8.09
99a	-7.2057	119a	0.6866	10.76
99a	-7.2057	120a	0.8472	3.61
103a	-6.4491	128a	1.5561	3.94
104a	-6.2246	129a	1.7241	17.79
104a	-6.2246	130a	1.7681	14.14

172 singlet∆E (eV): 7.34Osc. strength : 2.44E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8819	108a	-0.7410	3.74
95a	-8.4524	110a	-0.4974	1.93
95a	-8.4524	111a	-0.2468	3.48
96a	-8.4113	111a	-0.2468	5.35
97a	-7.5992	117a	0.4832	1.22
98a	-7.3472	118a	0.5109	3.6
98a	-7.3472	119a	0.6866	20.37
99a	-7.2057	118a	0.5109	1.07
99a	-7.2057	119a	0.6866	3.75
99a	-7.2057	120a	0.8472	1.09

Warning: Σc²_i < 50 %

173 singlet∆E (eV): 7.35Osc. strength : 5.42E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8819	108a	-0.7410	1.15
97a	-7.5992	116a	0.3434	9.06
97a	-7.5992	117a	0.4832	26.43
98a	-7.3472	118a	0.5109	1.01
98a	-7.3472	119a	0.6866	11.46
98a	-7.3472	120a	0.8472	2.36
99a	-7.2057	119a	0.6866	1.64
102a	-6.7347	123a	1.0974	1.91
102a	-6.7347	124a	1.1027	1.01
103a	-6.4491	127a	1.4692	1.49

174 singlet∆E (eV): 7.35Osc. strength : 1.67E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8819	108a	-0.7410	4.3
95a	-8.4524	111a	-0.2468	2.83
96a	-8.4113	111a	-0.2468	2.13
97a	-7.5992	114a	0.1308	1.83
97a	-7.5992	115a	0.2705	22.49
97a	-7.5992	117a	0.4832	2.51
97a	-7.5992	118a	0.5109	3.79
98a	-7.3472	115a	0.2705	1.8
98a	-7.3472	118a	0.5109	19.69
99a	-7.2057	118a	0.5109	2.49

175 singlet∆E (eV): 7.36Osc. strength : 4.30E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8819	108a	-0.7410	5.37
97a	-7.5992	115a	0.2705	5.8
97a	-7.5992	116a	0.3434	5.92
97a	-7.5992	117a	0.4832	9.95
97a	-7.5992	119a	0.6866	1.92
98a	-7.3472	119a	0.6866	13.42
99a	-7.2057	120a	0.8472	1.62
101a	-6.7379	123a	1.0974	1.57
102a	-6.7347	123a	1.0974	6.42
102a	-6.7347	124a	1.1027	1.29

176 singlet∆E (eV): 7.38Osc. strength : 6.47E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-8.4524	111a	-0.2468	2.06
96a	-8.4113	111a	-0.2468	4.76
97a	-7.5992	115a	0.2705	1.07
97a	-7.5992	116a	0.3434	1.46
97a	-7.5992	117a	0.4832	2.19
102a	-6.7347	124a	1.1027	1.7
103a	-6.4491	126a	1.3280	1.43
103a	-6.4491	127a	1.4692	7.61
103a	-6.4491	128a	1.5561	31.3
103a	-6.4491	129a	1.7241	4.38

177 singlet∆E (eV): 7.39Osc. strength : 6.53E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-9.3594	105a	-1.2648	4.43
92a	-9.3594	107a	-0.9746	1.52
93a	-8.8819	108a	-0.7410	2.84
95a	-8.4524	110a	-0.4974	2.19
95a	-8.4524	111a	-0.2468	3.62
96a	-8.4113	111a	-0.2468	28.9
97a	-7.5992	115a	0.2705	5.33
97a	-7.5992	117a	0.4832	1.61
98a	-7.3472	118a	0.5109	3.89
98a	-7.3472	119a	0.6866	2.46

178 singlet∆E (eV): 7.41Osc. strength : 2.57E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-8.4113	111a	-0.2468	7.61
97a	-7.5992	115a	0.2705	8.88
97a	-7.5992	116a	0.3434	3.92
97a	-7.5992	119a	0.6866	1.32
98a	-7.3472	117a	0.4832	2.53
98a	-7.3472	118a	0.5109	2.81
98a	-7.3472	120a	0.8472	3.56
98a	-7.3472	122a	0.9626	1.61
99a	-7.2057	117a	0.4832	1.12
99a	-7.2057	120a	0.8472	32.67

179 singlet∆E (eV): 7.42Osc. strength : 3.28E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-9.3594	105a	-1.2648	5.4
92a	-9.3594	106a	-1.0717	1.12
97a	-7.5992	117a	0.4832	6.54
98a	-7.3472	119a	0.6866	1.43
99a	-7.2057	120a	0.8472	4.18
99a	-7.2057	121a	0.8883	4.06
99a	-7.2057	122a	0.9626	2.49
102a	-6.7347	123a	1.0974	1.05
102a	-6.7347	125a	1.1377	1.58
102a	-6.7347	126a	1.3280	4.02

Warning: Σc²_i < 50 %

180 singlet∆E (eV): 7.43Osc. strength : 2.62E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.4791	105a	-1.2648	2.86
92a	-9.3594	105a	-1.2648	32.18
92a	-9.3594	106a	-1.0717	4.51
93a	-8.8819	108a	-0.7410	1.93
96a	-8.4113	111a	-0.2468	2.08
97a	-7.5992	116a	0.3434	1.38
97a	-7.5992	117a	0.4832	1.93
97a	-7.5992	118a	0.5109	2.57
97a	-7.5992	119a	0.6866	1.68
98a	-7.3472	119a	0.6866	2.28

181 singlet∆E (eV): 7.44Osc. strength : 2.10E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.4791	105a	-1.2648	2.04
92a	-9.3594	105a	-1.2648	17.76
95a	-8.4524	113a	0.0611	1.2
96a	-8.4113	111a	-0.2468	5.8
97a	-7.5992	118a	0.5109	5.72
98a	-7.3472	120a	0.8472	1.41
99a	-7.2057	121a	0.8883	11.51
99a	-7.2057	123a	1.0974	1.14
101a	-6.7379	126a	1.3280	1.37
102a	-6.7347	126a	1.3280	11.4

182 singlet∆E (eV): 7.44Osc. strength : 2.91E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.4791	105a	-1.2648	1.62
92a	-9.3594	105a	-1.2648	8.7
96a	-8.4113	111a	-0.2468	3.31
97a	-7.5992	118a	0.5109	4.26
97a	-7.5992	119a	0.6866	3
98a	-7.3472	120a	0.8472	1.17
98a	-7.3472	121a	0.8883	1.16
99a	-7.2057	120a	0.8472	1.98
99a	-7.2057	121a	0.8883	2.78
99a	-7.2057	122a	0.9626	1.49

Warning: Σc²_i < 50 %

183 singlet∆E (eV): 7.45Osc. strength : 1.62E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.5992	119a	0.6866	3.1
99a	-7.2057	122a	0.9626	1.25
100a	-6.7709	121a	0.8883	4.02
100a	-6.7709	123a	1.0974	21.74
100a	-6.7709	125a	1.1377	6.63
100a	-6.7709	127a	1.4692	2.34
100a	-6.7709	128a	1.5561	1.14
100a	-6.7709	137a	2.2719	1.36
101a	-6.7379	123a	1.0974	4.25
101a	-6.7379	124a	1.1027	1.14

Warning: Σc²_i < 50 %

184 singlet∆E (eV): 7.45Osc. strength : 1.15E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.4791	105a	-1.2648	1.05
95a	-8.4524	111a	-0.2468	1.19
97a	-7.5992	118a	0.5109	6.07
97a	-7.5992	119a	0.6866	9.27
98a	-7.3472	120a	0.8472	2.36
98a	-7.3472	121a	0.8883	8.05
99a	-7.2057	121a	0.8883	9.43
99a	-7.2057	122a	0.9626	8.25
100a	-6.7709	125a	1.1377	3.06
101a	-6.7379	123a	1.0974	5.74

185 singlet∆E (eV): 7.46Osc. strength : 1.20E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-6.7709	121a	0.8883	3.17
100a	-6.7709	122a	0.9626	1.22
100a	-6.7709	123a	1.0974	25.07
100a	-6.7709	124a	1.1027	14.17
100a	-6.7709	125a	1.1377	2.39
101a	-6.7379	122a	0.9626	1.21
101a	-6.7379	124a	1.1027	9.21
101a	-6.7379	125a	1.1377	7.61
101a	-6.7379	127a	1.4692	1.87
101a	-6.7379	128a	1.5561	4.25

186 singlet∆E (eV): 7.47Osc. strength : 2.83E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-8.4524	111a	-0.2468	2.99
96a	-8.4113	111a	-0.2468	1.09
98a	-7.3472	121a	0.8883	1.63
99a	-7.2057	121a	0.8883	6.93
100a	-6.7709	122a	0.9626	3.33
100a	-6.7709	124a	1.1027	27.6
100a	-6.7709	126a	1.3280	1.49
100a	-6.7709	127a	1.4692	2.2
100a	-6.7709	128a	1.5561	4.37
101a	-6.7379	123a	1.0974	6.61

187 singlet∆E (eV): 7.47Osc. strength : 1.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.4791	105a	-1.2648	1.87
95a	-8.4524	111a	-0.2468	17.65
96a	-8.4113	111a	-0.2468	5.87
97a	-7.5992	119a	0.6866	1.2
99a	-7.2057	121a	0.8883	1.83
100a	-6.7709	123a	1.0974	7.03
100a	-6.7709	124a	1.1027	9.93
100a	-6.7709	125a	1.1377	2.2
100a	-6.7709	127a	1.4692	4.09
100a	-6.7709	128a	1.5561	3.67

188 singlet∆E (eV): 7.48Osc. strength : 2.64E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.4791	105a	-1.2648	2.03
94a	-8.6611	111a	-0.2468	1.01
95a	-8.4524	111a	-0.2468	31.49
96a	-8.4113	111a	-0.2468	8.02
96a	-8.4113	113a	0.0611	1.13
98a	-7.3472	121a	0.8883	1.15
99a	-7.2057	111a	-0.2468	1.23
99a	-7.2057	120a	0.8472	1.2
99a	-7.2057	121a	0.8883	9.58
100a	-6.7709	124a	1.1027	1.45

189 singlet∆E (eV): 7.51Osc. strength : 1.31E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.4791	105a	-1.2648	7.09
91a	-9.4791	106a	-1.0717	2.73
92a	-9.3594	105a	-1.2648	4.04
97a	-7.5992	117a	0.4832	1.35
97a	-7.5992	118a	0.5109	12.98
97a	-7.5992	119a	0.6866	9.44
98a	-7.3472	122a	0.9626	2.03
99a	-7.2057	122a	0.9626	3.96
101a	-6.7379	127a	1.4692	3.35
102a	-6.7347	126a	1.3280	1.43

Warning: Σc²_i < 50 %

190 singlet∆E (eV): 7.52Osc. strength : 1.62E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.4791	105a	-1.2648	11.75
91a	-9.4791	106a	-1.0717	4.11
92a	-9.3594	105a	-1.2648	4.27
95a	-8.4524	111a	-0.2468	1.53
97a	-7.5992	117a	0.4832	1.41
97a	-7.5992	118a	0.5109	9.74
97a	-7.5992	119a	0.6866	2.34
98a	-7.3472	125a	1.1377	1.22
100a	-6.7709	128a	1.5561	1.08
101a	-6.7379	127a	1.4692	2.53

Warning: Σc²_i < 50 %

191 singlet∆E (eV): 7.52Osc. strength : 2.46E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.4791	105a	-1.2648	32.24
91a	-9.4791	106a	-1.0717	7.17
91a	-9.4791	111a	-0.2468	1.43
92a	-9.3594	105a	-1.2648	4.9
92a	-9.3594	111a	-0.2468	1.14
95a	-8.4524	111a	-0.2468	3.71
97a	-7.5992	117a	0.4832	1.31
97a	-7.5992	118a	0.5109	14.62
97a	-7.5992	119a	0.6866	7.37
98a	-7.3472	122a	0.9626	1.38

192 singlet∆E (eV): 7.54Osc. strength : 4.14E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.4791	105a	-1.2648	4.83
92a	-9.3594	106a	-1.0717	4.4
92a	-9.3594	107a	-0.9746	1.99
100a	-6.7709	123a	1.0974	1.09
100a	-6.7709	126a	1.3280	1.32
101a	-6.7379	127a	1.4692	2.35
102a	-6.7347	126a	1.3280	10.56
102a	-6.7347	127a	1.4692	11.34
102a	-6.7347	128a	1.5561	1.81
103a	-6.4491	128a	1.5561	1.1

Warning: Σc²_i < 50 %

193 singlet∆E (eV): 7.55Osc. strength : 2.85E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.4791	105a	-1.2648	4.05
91a	-9.4791	107a	-0.9746	1.16
92a	-9.3594	106a	-1.0717	15.2
92a	-9.3594	107a	-0.9746	9.64
95a	-8.4524	113a	0.0611	1.26
100a	-6.7709	123a	1.0974	1.67
100a	-6.7709	126a	1.3280	1.5
101a	-6.7379	123a	1.0974	5.74
101a	-6.7379	125a	1.1377	2.18
101a	-6.7379	126a	1.3280	27.45

194 singlet∆E (eV): 7.56Osc. strength : 6.49E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.4791	105a	-1.2648	2.36
91a	-9.4791	106a	-1.0717	2.26
91a	-9.4791	107a	-0.9746	1.26
92a	-9.3594	106a	-1.0717	18.05
92a	-9.3594	107a	-0.9746	9.41
93a	-8.8819	109a	-0.6483	1.5
95a	-8.4524	113a	0.0611	2.06
97a	-7.5992	118a	0.5109	1.4
98a	-7.3472	120a	0.8472	1.11
101a	-6.7379	123a	1.0974	2.57

Warning: Σc²_i < 50 %

195 singlet∆E (eV): 7.57Osc. strength : 8.66E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-9.3594	106a	-1.0717	2.39
97a	-7.5992	118a	0.5109	1.04
101a	-6.7379	126a	1.3280	2.47
102a	-6.7347	126a	1.3280	13.18
102a	-6.7347	127a	1.4692	3.38
103a	-6.4491	128a	1.5561	4.28
103a	-6.4491	129a	1.7241	43.24
103a	-6.4491	130a	1.7681	1.23
104a	-6.2246	133a	1.9196	5.27
104a	-6.2246	134a	2.0550	2.12

196 singlet∆E (eV): 7.58Osc. strength : 3.48E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-9.3594	107a	-0.9746	1.42
93a	-8.8819	109a	-0.6483	9.05
94a	-8.6611	109a	-0.6483	1.17
94a	-8.6611	110a	-0.4974	7.89
94a	-8.6611	111a	-0.2468	1.75
95a	-8.4524	113a	0.0611	1.24
97a	-7.5992	119a	0.6866	1.5
98a	-7.3472	120a	0.8472	1.54
98a	-7.3472	121a	0.8883	2.16
99a	-7.2057	122a	0.9626	3.56

Warning: Σc²_i < 50 %

197 singlet∆E (eV): 7.59Osc. strength : 4.49E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.4791	105a	-1.2648	1.26
93a	-8.8819	109a	-0.6483	22.29
93a	-8.8819	110a	-0.4974	1.09
94a	-8.6611	109a	-0.6483	1.72
94a	-8.6611	110a	-0.4974	16.35
94a	-8.6611	111a	-0.2468	3.2
95a	-8.4524	113a	0.0611	1.01
96a	-8.4113	113a	0.0611	1.67
99a	-7.2057	122a	0.9626	1.65
103a	-6.4491	129a	1.7241	2.71

198 singlet∆E (eV): 7.60Osc. strength : 1.05E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8819	109a	-0.6483	4.14
94a	-8.6611	110a	-0.4974	3.65
95a	-8.4524	113a	0.0611	5.28
96a	-8.4113	113a	0.0611	3.15
97a	-7.5992	119a	0.6866	3.3
98a	-7.3472	119a	0.6866	1.39
98a	-7.3472	120a	0.8472	1.71
98a	-7.3472	122a	0.9626	3.34
98a	-7.3472	123a	1.0974	1.02
99a	-7.2057	122a	0.9626	16.57

Warning: Σc²_i < 50 %

199 singlet∆E (eV): 7.60Osc. strength : 7.74E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8819	109a	-0.6483	3.65
94a	-8.6611	110a	-0.4974	3.27
97a	-7.5992	119a	0.6866	1.04
98a	-7.3472	120a	0.8472	3.31
98a	-7.3472	121a	0.8883	4.78
99a	-7.2057	122a	0.9626	3.42
99a	-7.2057	123a	1.0974	1.54
100a	-6.7709	120a	0.8472	1.06
100a	-6.7709	121a	0.8883	1.02
100a	-6.7709	123a	1.0974	1.05

Warning: Σc²_i < 50 %

200 singlet∆E (eV): 7.61Osc. strength : 3.48E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.5992	115a	0.2705	1.34
97a	-7.5992	116a	0.3434	1.68
97a	-7.5992	118a	0.5109	1.17
98a	-7.3472	117a	0.4832	1.01
98a	-7.3472	120a	0.8472	35.21
98a	-7.3472	121a	0.8883	11.74
98a	-7.3472	122a	0.9626	1.16
99a	-7.2057	120a	0.8472	1.51
99a	-7.2057	122a	0.9626	1.13
100a	-6.7709	126a	1.3280	10.64

Final results


Total Energy	-1968.58541937	Eh
Final Single Point Energy	-1968.5027662
Nuclear Repulsion	2903.72374703	Eh

Report data

This HTML file

Title:	/Principal_dataset/3f 3f-f__TDDFT
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328787
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C16H16N6O3S2
Calculation type:	Single point
Method:	DFT ( PBE0 )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

TDHF / TDDFT

Dominant contributions

SINGLET

Final results