/Principal_dataset/3f 3f-f-cation_water_

JOB |

Atomic coordinates [Å]

45
/Principal_dataset/3f 3f-f-cation_water__TDDFT
S	3.651059	-2.008470	-4.148856
S	-5.485620	0.718635	-1.483216
H	1.614293	0.668903	5.044437
N	0.299428	-3.881827	-0.953194
N	-0.924228	1.563445	0.359888
O	1.188532	0.815335	-1.024422
O	-2.231182	-2.876525	-0.849165
C	-0.196921	-1.367672	0.398917
C	2.125930	0.190677	3.016349
C	1.662438	-0.321438	1.812455
C	1.269866	0.260245	4.101321
C	0.357191	-0.765401	1.673302
C	-0.033137	-0.206027	4.000808
C	-0.485705	-0.734651	2.797826
C	-1.478386	-0.754340	-0.113897
C	-2.435873	-1.672558	-0.686977
C	-1.829220	0.544523	-0.097595
N	-3.639296	-1.138346	-1.067932
N	-3.034477	0.990095	-0.526085
C	-4.005014	0.168809	-1.007339
N	1.857591	-2.842745	-2.390273
C	2.568499	-1.810023	-2.922990
C	1.006996	-2.690686	-1.352009
N	2.287311	-0.606985	-2.358552
C	0.774447	-1.509538	-0.741550
C	1.399197	-0.355456	-1.343863
H	0.410389	-4.646688	-1.625532
H	-0.730479	-3.637468	-0.876700
H	0.023394	1.360490	-0.090892
H	-1.224028	2.503867	0.085444
H	-0.505814	-2.371471	0.698144
H	3.150035	0.533864	3.097475
H	2.345996	-0.378986	0.975423
H	-0.686553	-0.168077	4.861812
O	-1.721854	-1.251509	2.624419
H	2.748621	0.204162	-2.757331
H	1.997690	-3.759975	-2.801892
H	-3.251518	1.980666	-0.482496
H	-4.321084	-1.787624	-1.445223
H	-0.818047	1.548942	1.380974
H	0.627610	-4.219919	-0.039800
C	-2.624403	-1.214252	3.717480
H	-3.547537	-1.664550	3.357782
H	-2.818335	-0.185026	4.030796
H	-2.242209	-1.791656	4.563300

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
S1	C22	1.647442
S2	C20	1.649534
H3	C11	1.084020
N4	H27	1.024384
N4	H41	1.027764
N4	C23	1.441708
N4	H28	1.061259
N5	H30	1.024497
N5	H40	1.026694
N5	C17	1.437534
N5	H29	1.068822
O6	C26	1.231736
O7	C16	1.231966
C8	C12	1.514539
C8	C25	1.504775
C8	C15	1.510400
C8	H31	1.092046
C9	H32	1.083120
C9	C11	1.383781
C9	C10	1.387965
C10	H33	1.082213
C10	C12	1.385690
C11	C13	1.387562
C12	C14	1.405693
C13	C14	1.389758
C13	H34	1.081536
C14	O35	1.351028
C15	C16	1.445104
C15	C17	1.345509
C16	N18	1.370670
C17	N19	1.354541
N18	H39	1.014271
N18	C20	1.358704
N19	H38	1.015006
N19	C20	1.359433
N21	H37	1.015071
N21	C22	1.362238
N21	C23	1.350787
C22	N24	1.358292
C23	C25	1.349759
N24	C26	1.371717
N24	H36	1.014786
C25	C26	1.443952
O35	C42	1.418015
C42	H45	1.093105
C42	H43	1.088268
C42	H44	1.093198

Solvation input


CPCM Dielectric	-0.37481221Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
H	1.2000
N	1.8900
O	1.5200
C	1.8500

Total SCF energy

	Value	Units
Total Energy	-1969.47504995	Eh
Nuclear Repulsion	2962.64016996	Eh
Electronic Energy	-4932.11521991	Eh
One Electron Energy	-8535.35219514	Eh
Two Electron Energy	3603.23697523	Eh
Potential Energy	-3931.34587572	Eh
Kinetic Energy	1961.87082577	Eh
Virial Ratio	2.00387601

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	0.60164	-0.00818	0.59346
y	-0.72955	-0.88958	-1.61913
z	20.67776	-18.80436	1.87339
μ [Debye]			6.47206

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	-72.377900	0.00	0	0.0000
1	singlet	-72.243182	3.67	29567	338.215	5.11E-03	1.97E-02	4.20E-02	2.33E-01	2.38E-01
2	singlet	-72.241148	3.72	30014	333.185	7.21E-04	-2.83E-02	1.24E-02	8.34E-02	8.89E-02
3	singlet	-72.239505	3.77	30374	329.230	1.95E-04	3.46E-02	-7.68E-03	2.93E-02	4.60E-02
4	singlet	-72.231160	3.99	32206	310.507	3.40E-03	1.46E-01	-1.09E-01	-3.52E-02	1.86E-01
5	singlet	-72.230794	4.00	32286	309.735	2.85E-01	-1.37	8.87E-01	4.74E-01	1.70
6	singlet	-72.224170	4.18	33740	296.389	2.52E-02	1.85E-01	-6.94E-02	4.55E-01	4.96E-01
7	singlet	-72.223375	4.20	33914	294.863	1.23E-03	8.77E-02	-3.83E-02	5.26E-02	1.09E-01
8	singlet	-72.221499	4.26	34326	291.328	3.66E-04	1.23E-02	2.93E-02	-5.00E-02	5.93E-02
9	singlet	-72.218976	4.32	34880	286.701	7.72E-03	1.06E-01	1.59E-01	1.90E-01	2.70E-01
10	singlet	-72.214688	4.44	35821	279.171	2.07E-03	-1.43E-02	-1.23E-02	-1.36E-01	1.38E-01
11	singlet	-72.212464	4.50	36309	275.417	3.08E-03	-4.75E-02	2.30E-02	1.58E-01	1.67E-01
12	singlet	-72.211771	4.52	36461	274.267	7.86E-04	-7.20E-02	2.90E-02	3.25E-02	8.43E-02
13	singlet	-72.211559	4.53	36508	273.919	1.29E-02	1.88E-01	-1.85E-02	2.83E-01	3.41E-01
14	singlet	-72.210247	4.56	36795	271.775	1.19E-01	-9.44E-01	9.92E-02	4.03E-01	1.03
15	singlet	-72.206531	4.66	37611	265.882	3.55E-03	-1.63E-01	4.03E-02	-5.19E-02	1.76E-01
16	singlet	-72.203164	4.75	38350	260.758	3.47E-01	1.65	-3.28E-01	-3.58E-01	1.72
17	singlet	-72.200093	4.84	39024	256.255	3.85E-02	2.18E-01	-6.47E-02	-5.22E-01	5.70E-01
18	singlet	-72.196869	4.93	39732	251.690	3.15E-01	-1.45	4.22E-01	-5.69E-01	1.61
19	singlet	-72.193186	5.03	40540	246.673	3.47E-04	4.60E-02	1.94E-02	-1.78E-02	5.31E-02
20	singlet	-72.191580	5.07	40893	244.546	5.71E-01	-4.38E-01	1.25E-01	2.09	2.14
21	singlet	-72.188491	5.15	41570	240.558	8.60E-02	7.64E-01	-3.08E-01	-4.23E-02	8.25E-01
22	singlet	-72.188454	5.16	41578	240.512	9.88E-02	-8.39E-01	2.79E-01	2.04E-02	8.84E-01
23	singlet	-72.187806	5.17	41721	239.691	3.50E-03	5.24E-02	-7.17E-02	1.40E-01	1.66E-01
24	singlet	-72.185020	5.25	42332	236.229	6.81E-03	7.04E-03	1.60E-02	-2.29E-01	2.30E-01
25	singlet	-72.179014	5.41	43650	229.095	2.20E-02	-2.72E-01	2.94E-01	-7.39E-02	4.08E-01
26	singlet	-72.177748	5.45	43928	227.646	7.87E-03	-2.09E-01	-4.93E-02	1.12E-01	2.42E-01
27	singlet	-72.173604	5.56	44838	223.029	1.19E-02	-1.70E-02	2.14E-01	2.03E-01	2.95E-01
28	singlet	-72.172748	5.58	45026	222.098	7.75E-03	2.24E-01	-4.47E-03	8.00E-02	2.38E-01
29	singlet	-72.172044	5.60	45180	221.338	1.77E-04	9.42E-03	-3.14E-02	-1.48E-02	3.60E-02
30	singlet	-72.171761	5.61	45242	221.035	7.83E-03	-9.29E-02	-1.29E-01	-1.77E-01	2.38E-01
31	singlet	-72.166221	5.76	46458	215.250	1.36E-02	2.07E-01	-1.48E-01	-1.77E-01	3.10E-01
32	singlet	-72.163695	5.83	47012	212.712	1.61E-02	2.63E-03	1.90E-01	-2.77E-01	3.36E-01
33	singlet	-72.162484	5.86	47278	211.516	2.83E-03	1.79E-02	1.18E-01	7.28E-02	1.40E-01
34	singlet	-72.161860	5.88	47415	210.905	4.13E-02	2.26E-01	4.69E-01	1.26E-01	5.36E-01
35	singlet	-72.160394	5.92	47737	209.483	2.23E-02	2.28E-01	-1.06E-01	-3.00E-01	3.92E-01
36	singlet	-72.160021	5.93	47819	209.125	4.23E-02	-1.07E-01	-5.13E-01	1.26E-01	5.39E-01
37	singlet	-72.159161	5.95	48008	208.303	4.40E-02	-2.72E-01	-1.93E-01	4.36E-01	5.49E-01
38	singlet	-72.158573	5.97	48137	207.744	8.49E-02	7.00E-01	2.96E-01	4.30E-02	7.62E-01
39	singlet	-72.157761	5.99	48315	206.978	1.39E-02	2.79E-01	-9.00E-05	1.30E-01	3.08E-01
40	singlet	-72.154967	6.07	48928	204.384	1.09E-02	-2.40E-01	-7.34E-02	-1.01E-01	2.71E-01
41	singlet	-72.154100	6.09	49118	203.592	3.80E-02	3.02E-01	-4.04E-01	5.10E-04	5.05E-01
42	singlet	-72.153561	6.10	49237	203.103	3.15E-03	-3.73E-02	-9.79E-02	1.00E-01	1.45E-01
43	singlet	-72.153327	6.11	49288	202.891	1.03E-02	2.49E-01	7.69E-02	3.07E-02	2.63E-01
44	singlet	-72.152941	6.12	49373	202.543	2.60E-03	1.09E-01	5.43E-02	4.85E-02	1.31E-01
45	singlet	-72.150580	6.19	49891	200.440	3.31E-02	-3.34E-01	7.08E-02	3.19E-01	4.68E-01
46	singlet	-72.150499	6.19	49909	200.368	2.54E-02	-1.80E-01	3.56E-01	9.11E-02	4.10E-01
47	singlet	-72.149749	6.21	50073	199.709	1.07E-02	-1.25E-01	-1.38E-01	1.88E-01	2.65E-01
48	singlet	-72.149589	6.21	50108	199.570	3.97E-02	-1.98E-01	4.00E-01	2.47E-01	5.11E-01
49	singlet	-72.147620	6.27	50541	197.863	7.98E-02	-3.28E-01	6.40E-01	-4.65E-02	7.21E-01
50	singlet	-72.145693	6.32	50963	196.221	9.98E-03	-2.24E-01	-1.16E-01	2.27E-02	2.54E-01
51	singlet	-72.144257	6.36	51279	195.015	2.97E-01	5.53E-01	-1.19	-4.17E-01	1.38
52	singlet	-72.144086	6.36	51316	194.872	6.51E-02	1.65E-01	-5.91E-01	-2.02E-01	6.46E-01
53	singlet	-72.142989	6.39	51557	193.963	2.63E-02	1.33E-01	3.81E-01	7.31E-02	4.10E-01
54	singlet	-72.142422	6.41	51681	193.496	8.41E-03	5.27E-02	2.23E-01	3.01E-02	2.31E-01
55	singlet	-72.142110	6.42	51750	193.240	4.05E-02	-2.10E-01	3.72E-01	2.73E-01	5.07E-01
56	singlet	-72.141225	6.44	51944	192.517	1.79E-02	2.52E-01	-2.09E-01	7.58E-02	3.37E-01
57	singlet	-72.140876	6.45	52021	192.233	1.11E-03	1.82E-02	-5.50E-02	-6.07E-02	8.39E-02
58	singlet	-72.140320	6.46	52143	191.784	6.88E-03	-7.37E-02	1.87E-01	-5.22E-02	2.08E-01
59	singlet	-72.140054	6.47	52201	191.569	6.49E-02	1.54E-02	5.80E-01	2.69E-01	6.40E-01
60	singlet	-72.139364	6.49	52353	191.015	8.67E-03	-1.47E-01	-1.32E-01	-1.23E-01	2.33E-01
61	singlet	-72.139261	6.49	52375	190.933	3.79E-03	2.95E-02	-1.45E-01	-4.19E-02	1.54E-01
62	singlet	-72.138889	6.50	52457	190.635	8.87E-04	1.44E-02	-6.19E-02	3.90E-02	7.46E-02
63	singlet	-72.138442	6.52	52555	190.279	1.39E-03	5.73E-02	-4.49E-02	5.86E-02	9.35E-02
64	singlet	-72.137902	6.53	52673	189.851	3.38E-03	-5.97E-02	-1.22E-01	5.12E-02	1.45E-01
65	singlet	-72.137668	6.54	52725	189.667	1.04E-02	2.29E-01	1.68E-02	-1.09E-01	2.55E-01
66	singlet	-72.137283	6.55	52809	189.363	1.95E-02	2.52E-01	-2.40E-01	1.69E-02	3.48E-01
67	singlet	-72.136066	6.58	53076	188.410	1.79E-02	-8.09E-02	3.18E-01	5.84E-02	3.33E-01
68	singlet	-72.135395	6.60	53224	187.888	2.14E-02	1.59E-01	-3.27E-01	6.49E-04	3.64E-01
69	singlet	-72.134613	6.62	53395	187.285	2.71E-02	-1.76E-01	2.78E-01	2.42E-01	4.09E-01
70	singlet	-72.133923	6.64	53547	186.755	9.71E-03	2.19E-01	-1.06E-01	-1.33E-02	2.44E-01
71	singlet	-72.132902	6.67	53771	185.977	4.24E-03	-5.55E-02	-1.41E-01	5.25E-02	1.61E-01
72	singlet	-72.132190	6.69	53927	185.438	2.92E-03	7.80E-02	-1.01E-01	3.68E-02	1.33E-01
73	singlet	-72.131703	6.70	54034	185.071	1.03E-02	1.74E-01	5.15E-02	-1.73E-01	2.51E-01
74	singlet	-72.130912	6.72	54208	184.478	1.59E-01	-8.47E-01	-3.00E-01	3.99E-01	9.83E-01
75	singlet	-72.130765	6.72	54240	184.369	1.59E-02	2.40E-01	-2.52E-02	-1.95E-01	3.10E-01
76	singlet	-72.130313	6.74	54339	184.032	8.47E-02	-5.04E-01	-3.35E-01	-3.81E-01	7.16E-01
77	singlet	-72.130194	6.74	54365	183.943	1.86E-02	6.55E-02	4.15E-02	-3.27E-01	3.36E-01
78	singlet	-72.129024	6.77	54622	183.079	6.96E-02	3.59E-01	3.34E-01	4.22E-01	6.47E-01
79	singlet	-72.128739	6.78	54684	182.870	3.52E-02	-2.11E-01	4.03E-01	6.79E-02	4.60E-01
80	singlet	-72.128446	6.79	54749	182.655	2.07E-02	2.16E-01	1.51E-01	2.35E-01	3.53E-01
81	singlet	-72.128160	6.80	54811	182.446	4.21E-02	1.37E-01	-1.98E-01	-4.41E-01	5.03E-01
82	singlet	-72.127815	6.81	54887	182.194	7.37E-04	-3.90E-02	-5.10E-02	1.69E-02	6.64E-02
83	singlet	-72.126840	6.83	55101	181.486	1.84E-01	-6.49E-01	-4.95E-01	-6.60E-01	1.05
84	singlet	-72.126253	6.85	55230	181.063	1.59E-01	5.85E-01	2.36E-01	7.42E-01	9.74E-01
85	singlet	-72.125709	6.86	55349	180.672	2.56E-01	-6.31E-01	-3.35E-01	-1.00	1.23
86	singlet	-72.123997	6.91	55725	179.454	2.09E-02	-2.83E-01	-1.01E-01	-1.81E-01	3.51E-01
87	singlet	-72.123405	6.93	55855	179.036	3.45E-04	-8.17E-03	3.15E-02	3.12E-02	4.51E-02
88	singlet	-72.123077	6.93	55927	178.806	2.23E-02	-2.22E-01	-2.15E-01	1.89E-01	3.62E-01
89	singlet	-72.122676	6.94	56015	178.525	7.34E-02	-1.24E-02	-3.99E-01	-5.21E-01	6.57E-01
90	singlet	-72.122157	6.96	56129	178.163	1.07E-01	-7.00E-01	-2.52E-01	2.71E-01	7.92E-01
91	singlet	-72.121976	6.96	56169	178.037	2.14E-02	3.15E-01	1.26E-01	1.02E-01	3.54E-01
92	singlet	-72.120904	6.99	56404	177.294	4.73E-03	1.27E-01	-7.82E-02	-7.22E-02	1.66E-01
93	singlet	-72.120466	7.01	56500	176.993	5.86E-03	-1.80E-01	-2.64E-02	2.73E-02	1.84E-01
94	singlet	-72.119773	7.02	56652	176.517	9.73E-03	-1.19E-01	1.96E-01	-6.13E-02	2.37E-01
95	singlet	-72.119449	7.03	56723	176.296	3.64E-02	4.13E-01	8.08E-02	-1.85E-01	4.59E-01
96	singlet	-72.118961	7.05	56830	175.964	6.55E-03	-1.27E-01	6.51E-02	1.32E-01	1.94E-01
97	singlet	-72.118573	7.06	56916	175.700	1.77E-02	-1.36E-01	7.74E-02	-2.79E-01	3.20E-01
98	singlet	-72.118421	7.06	56949	175.598	2.07E-03	-6.25E-02	4.52E-02	-7.77E-02	1.09E-01
99	singlet	-72.117769	7.08	57092	175.157	5.92E-02	-4.45E-01	1.95E-01	3.23E-01	5.84E-01
100	singlet	-72.117354	7.09	57183	174.879	4.28E-02	-3.60E-01	-3.15E-01	-1.30E-01	4.96E-01
101	singlet	-72.116840	7.10	57296	174.535	2.75E-03	-1.02E-01	8.80E-04	7.28E-02	1.25E-01
102	singlet	-72.116715	7.11	57323	174.450	6.14E-04	4.98E-02	2.36E-02	2.19E-02	5.94E-02
103	singlet	-72.116639	7.11	57340	174.400	2.66E-02	1.01E-01	3.58E-01	1.16E-01	3.90E-01
104	singlet	-72.116241	7.12	57427	174.135	3.89E-03	9.50E-02	1.03E-01	-4.96E-02	1.49E-01
105	singlet	-72.115733	7.13	57539	173.797	1.77E-03	-1.73E-02	-3.68E-02	9.23E-02	1.00E-01
106	singlet	-72.115371	7.14	57618	173.558	2.47E-02	1.76E-01	3.27E-02	-3.30E-01	3.75E-01
107	singlet	-72.114709	7.16	57764	173.121	3.24E-02	2.67E-01	-8.06E-02	3.27E-01	4.30E-01
108	singlet	-72.114329	7.17	57847	172.871	7.30E-03	1.92E-01	4.96E-02	-4.70E-02	2.03E-01
109	singlet	-72.113676	7.19	57990	172.444	1.53E-02	2.18E-01	1.12E-01	-1.63E-01	2.95E-01
110	singlet	-72.113239	7.20	58086	172.159	1.15E-02	1.67E-01	-1.42E-01	1.30E-01	2.55E-01
111	singlet	-72.112777	7.21	58188	171.860	7.39E-03	2.01E-01	1.89E-02	2.63E-02	2.04E-01
112	singlet	-72.112408	7.22	58269	171.621	1.84E-02	-3.22E-02	6.48E-02	-3.14E-01	3.22E-01
113	singlet	-72.112001	7.24	58358	171.358	4.40E-03	-1.14E-01	5.07E-02	-9.54E-02	1.57E-01
114	singlet	-72.111792	7.24	58404	171.224	1.73E-02	-9.72E-02	1.11E-01	2.75E-01	3.12E-01
115	singlet	-72.111325	7.25	58506	170.923	3.04E-02	-3.55E-01	3.40E-02	-2.09E-01	4.13E-01
116	singlet	-72.111158	7.26	58543	170.817	3.15E-02	4.09E-01	9.47E-02	2.33E-02	4.21E-01
117	singlet	-72.110938	7.26	58591	170.676	6.88E-03	-9.65E-02	-1.30E-01	1.10E-01	1.96E-01
118	singlet	-72.109965	7.29	58805	170.056	2.04E-03	7.95E-02	2.64E-02	6.64E-02	1.07E-01
119	singlet	-72.109549	7.30	58896	169.792	1.70E-02	-6.43E-02	-2.96E-01	5.66E-02	3.08E-01
120	singlet	-72.109193	7.31	58974	169.567	1.69E-02	-4.32E-03	-3.33E-03	-3.07E-01	3.07E-01
121	singlet	-72.109065	7.32	59002	169.486	2.39E-02	1.25E-01	-1.69E-01	-2.98E-01	3.65E-01
122	singlet	-72.108350	7.33	59159	169.037	1.06E-02	-1.77E-01	1.15E-01	1.21E-01	2.44E-01
123	singlet	-72.107646	7.35	59314	168.596	6.87E-03	9.96E-02	3.46E-02	-1.64E-01	1.95E-01
124	singlet	-72.107462	7.36	59354	168.482	6.51E-03	-1.59E-01	-1.03E-01	7.10E-03	1.90E-01
125	singlet	-72.107212	7.37	59409	168.326	3.91E-02	1.94E-01	3.96E-01	-1.47E-01	4.65E-01
126	singlet	-72.106711	7.38	59519	168.015	1.74E-02	-1.09E-01	2.79E-01	-8.06E-02	3.10E-01
127	singlet	-72.106332	7.39	59602	167.781	2.09E-03	5.41E-02	-9.26E-02	-8.68E-03	1.07E-01
128	singlet	-72.105484	7.41	59788	167.258	3.91E-03	-9.21E-02	-1.07E-02	-1.13E-01	1.46E-01
129	singlet	-72.104748	7.43	59950	166.808	4.36E-03	7.12E-02	-1.32E-01	3.55E-02	1.54E-01
130	singlet	-72.104541	7.44	59995	166.682	1.25E-02	1.13E-01	-2.28E-01	-6.06E-02	2.62E-01
131	singlet	-72.104436	7.44	60018	166.618	5.59E-03	1.33E-01	6.88E-02	8.98E-02	1.75E-01
132	singlet	-72.104051	7.45	60103	166.383	3.43E-03	1.27E-01	-1.94E-02	4.73E-02	1.37E-01
133	singlet	-72.102838	7.48	60369	165.650	9.75E-03	1.66E-01	-2.37E-02	-1.58E-01	2.30E-01
134	singlet	-72.102392	7.50	60467	165.382	3.42E-03	-1.23E-01	7.04E-03	-5.85E-02	1.36E-01
135	singlet	-72.102200	7.50	60509	165.266	6.61E-04	4.76E-02	1.02E-02	-3.49E-02	5.99E-02
136	singlet	-72.101881	7.51	60579	165.075	6.16E-03	-1.66E-01	-6.47E-03	-7.68E-02	1.83E-01
137	singlet	-72.101396	7.52	60685	164.786	1.94E-02	-2.46E-01	1.64E-02	2.11E-01	3.25E-01
138	singlet	-72.101167	7.53	60736	164.650	3.24E-03	3.01E-03	7.86E-02	1.06E-01	1.32E-01
139	singlet	-72.101045	7.53	60762	164.577	9.49E-03	1.39E-01	8.53E-02	1.57E-01	2.26E-01
140	singlet	-72.100856	7.54	60804	164.464	1.76E-02	-4.96E-02	2.84E-01	-1.08E-01	3.08E-01
141	singlet	-72.100428	7.55	60898	164.211	4.39E-03	-5.20E-02	8.13E-02	-1.20E-01	1.54E-01
142	singlet	-72.100314	7.55	60923	164.143	8.07E-03	6.04E-03	2.03E-01	4.59E-02	2.08E-01
143	singlet	-72.099970	7.56	60999	163.940	3.60E-02	-3.50E-01	-2.51E-01	-8.92E-02	4.41E-01
144	singlet	-72.099737	7.57	61050	163.803	3.11E-02	5.86E-02	-4.04E-01	2.94E-02	4.09E-01
145	singlet	-72.099072	7.59	61196	163.412	5.28E-04	4.07E-02	1.18E-02	-3.23E-02	5.33E-02
146	singlet	-72.098544	7.60	61311	163.104	1.06E-03	-5.34E-03	7.51E-02	7.72E-03	7.57E-02
147	singlet	-72.098179	7.61	61392	162.890	9.22E-04	1.96E-03	-5.88E-02	3.84E-02	7.03E-02
148	singlet	-72.097592	7.63	61520	162.549	2.62E-03	5.59E-02	-7.30E-02	-7.46E-02	1.18E-01
149	singlet	-72.097424	7.63	61557	162.452	4.86E-03	8.02E-02	3.34E-02	1.35E-01	1.61E-01
150	singlet	-72.097066	7.64	61636	162.245	1.03E-02	1.04E-01	2.03E-01	5.59E-02	2.35E-01
151	singlet	-72.097046	7.64	61640	162.233	7.31E-03	1.04E-02	1.59E-01	-1.15E-01	1.97E-01
152	singlet	-72.096810	7.65	61692	162.097	2.22E-03	4.21E-03	1.08E-01	1.17E-02	1.09E-01
153	singlet	-72.096144	7.67	61838	161.714	6.31E-04	-1.52E-02	7.60E-04	-5.59E-02	5.79E-02
154	singlet	-72.095621	7.68	61953	161.414	2.74E-02	3.72E-01	-7.62E-03	-8.34E-02	3.82E-01
155	singlet	-72.095539	7.68	61971	161.368	9.37E-03	1.58E-01	-9.84E-02	-1.22E-01	2.23E-01
156	singlet	-72.095295	7.69	62024	161.228	3.36E-02	-3.29E-01	-1.84E-01	-1.90E-01	4.22E-01
157	singlet	-72.095055	7.70	62077	161.092	3.66E-03	-7.12E-02	-1.11E-01	-4.29E-02	1.39E-01
158	singlet	-72.094852	7.70	62122	160.976	9.54E-03	-1.21E-01	5.19E-03	-1.89E-01	2.24E-01
159	singlet	-72.094539	7.71	62190	160.798	1.32E-02	1.46E-01	1.36E-01	1.73E-01	2.65E-01
160	singlet	-72.094116	7.72	62283	160.558	1.01E-02	2.42E-02	-2.60E-02	-2.28E-01	2.31E-01
161	singlet	-72.093983	7.73	62313	160.483	9.98E-03	1.46E-01	1.68E-01	-5.45E-02	2.29E-01
162	singlet	-72.093622	7.74	62392	160.280	3.29E-04	-4.15E-02	-3.19E-03	-2.00E-05	4.17E-02
163	singlet	-72.093391	7.74	62442	160.149	2.07E-03	-5.80E-02	-1.83E-02	-8.49E-02	1.04E-01
164	singlet	-72.092546	7.76	62628	159.675	7.99E-02	-5.40E-01	3.64E-02	3.55E-01	6.48E-01
165	singlet	-72.091755	7.79	62801	159.234	2.20E-02	3.23E-01	3.19E-02	-9.83E-02	3.39E-01
166	singlet	-72.091498	7.79	62858	159.091	8.97E-03	1.62E-01	1.06E-01	-9.73E-02	2.16E-01
167	singlet	-72.090977	7.81	62972	158.802	2.65E-02	3.32E-01	-1.13E-01	1.24E-01	3.72E-01
168	singlet	-72.090756	7.81	63021	158.680	1.94E-02	-2.14E-01	-2.27E-01	-6.51E-02	3.18E-01
169	singlet	-72.090386	7.82	63102	158.475	7.78E-03	-4.32E-03	-1.16E-01	-1.64E-01	2.01E-01
170	singlet	-72.090112	7.83	63162	158.325	2.40E-02	-9.64E-02	-2.76E-01	1.99E-01	3.53E-01
171	singlet	-72.089965	7.84	63194	158.244	2.64E-02	-1.08E-01	3.51E-01	-4.99E-02	3.71E-01
172	singlet	-72.089412	7.85	63316	157.940	3.85E-03	-5.47E-02	1.23E-01	-4.12E-02	1.41E-01
173	singlet	-72.089280	7.85	63345	157.868	1.07E-02	-1.10E-01	-2.08E-01	1.01E-02	2.35E-01
174	singlet	-72.088685	7.87	63475	157.544	1.01E-03	-3.80E-02	6.09E-02	-9.24E-03	7.23E-02
175	singlet	-72.088663	7.87	63480	157.532	4.59E-02	-1.65E-01	-4.10E-01	-2.04E-01	4.87E-01
176	singlet	-72.088593	7.87	63495	157.493	1.10E-02	-1.62E-01	-1.16E-02	-1.75E-01	2.39E-01
177	singlet	-72.088394	7.88	63539	157.385	2.96E-03	9.31E-02	2.88E-02	-7.64E-02	1.23E-01
178	singlet	-72.088033	7.89	63618	157.189	6.56E-03	1.67E-01	-7.56E-02	9.59E-03	1.84E-01
179	singlet	-72.087883	7.89	63651	157.107	2.39E-03	3.85E-02	-7.53E-02	-7.22E-02	1.11E-01
180	singlet	-72.087622	7.90	63708	156.967	9.20E-04	6.00E-02	3.15E-02	-1.26E-02	6.89E-02
181	singlet	-72.087330	7.91	63773	156.809	1.74E-02	-2.95E-01	3.36E-02	-4.51E-02	3.00E-01
182	singlet	-72.087051	7.91	63834	156.658	1.33E-02	1.12E-01	3.24E-02	-2.34E-01	2.62E-01
183	singlet	-72.086828	7.92	63883	156.538	1.70E-02	1.84E-01	-4.54E-02	2.27E-01	2.96E-01
184	singlet	-72.086665	7.92	63919	156.450	2.70E-03	-4.57E-03	-8.93E-02	7.71E-02	1.18E-01
185	singlet	-72.086346	7.93	63989	156.279	2.36E-04	6.74E-03	1.49E-02	3.07E-02	3.49E-02
186	singlet	-72.085901	7.95	64086	156.042	2.08E-02	2.37E-01	-6.83E-03	-2.25E-01	3.27E-01
187	singlet	-72.085130	7.97	64255	155.631	1.19E-02	-8.96E-02	-2.10E-01	-9.57E-02	2.47E-01
188	singlet	-72.084987	7.97	64287	155.554	5.51E-03	6.93E-02	1.98E-02	1.51E-01	1.68E-01
189	singlet	-72.084711	7.98	64347	155.408	5.34E-03	3.17E-02	1.05E-01	-1.23E-01	1.65E-01
190	singlet	-72.084601	7.98	64372	155.350	5.43E-02	4.44E-01	-2.46E-01	-1.39E-01	5.27E-01
191	singlet	-72.084351	7.99	64426	155.218	2.67E-03	2.42E-02	1.11E-01	2.50E-02	1.16E-01
192	singlet	-72.084239	7.99	64451	155.158	1.79E-02	-9.03E-02	7.78E-02	2.78E-01	3.02E-01
193	singlet	-72.083842	8.00	64538	154.948	5.97E-02	-2.84E-01	4.55E-01	1.26E-01	5.52E-01
194	singlet	-72.083332	8.02	64650	154.680	3.12E-02	-1.59E-01	3.09E-01	1.95E-01	3.99E-01
195	singlet	-72.083074	8.02	64707	154.545	1.52E-01	-3.42E-01	6.67E-01	4.62E-01	8.81E-01
196	singlet	-72.082995	8.02	64724	154.504	8.86E-03	1.41E-01	-1.57E-01	-1.82E-02	2.12E-01
197	singlet	-72.082780	8.03	64771	154.391	1.10E-02	8.64E-02	-2.13E-01	5.59E-02	2.37E-01
198	singlet	-72.082622	8.03	64806	154.309	1.60E-02	-2.79E-02	2.76E-01	-6.61E-02	2.85E-01
199	singlet	-72.082498	8.04	64833	154.244	1.13E-01	-4.24E-02	7.23E-02	7.56E-01	7.60E-01
200	singlet	-72.082216	8.05	64895	154.097	1.44E-02	-1.99E-01	-1.14E-01	1.42E-01	2.70E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.67Osc. strength : 5.11E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
104a	-6.7130	105a	-2.2647	94.49
104a	-6.7130	106a	-1.9039	2.42

2 singlet∆E (eV): 3.72Osc. strength : 7.21E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-7.1520	105a	-2.2647	58.98
101a	-7.1520	106a	-1.9039	3.39
101a	-7.1520	107a	-1.6199	27.52
101a	-7.1520	108a	-1.5192	5.08
102a	-7.1027	105a	-2.2647	1.45
104a	-6.7130	105a	-2.2647	1.46

3 singlet∆E (eV): 3.77Osc. strength : 1.95E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-7.1520	105a	-2.2647	1.2
102a	-7.1027	105a	-2.2647	48.06
102a	-7.1027	106a	-1.9039	13.89
102a	-7.1027	108a	-1.5192	33.93

4 singlet∆E (eV): 3.99Osc. strength : 3.40E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
104a	-6.7130	105a	-2.2647	2.57
104a	-6.7130	106a	-1.9039	96.12

5 singlet∆E (eV): 4.00Osc. strength : 2.85E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-7.2641	105a	-2.2647	1.94
100a	-7.2641	106a	-1.9039	3.44
103a	-6.9926	105a	-2.2647	88.59
103a	-6.9926	107a	-1.6199	1.47

6 singlet∆E (eV): 4.18Osc. strength : 2.52E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-7.2641	105a	-2.2647	50.76
100a	-7.2641	107a	-1.6199	5.16
103a	-6.9926	106a	-1.9039	35.88
103a	-6.9926	108a	-1.5192	2.3

7 singlet∆E (eV): 4.20Osc. strength : 1.23E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-7.1520	105a	-2.2647	22.04
101a	-7.1520	106a	-1.9039	14.3
101a	-7.1520	107a	-1.6199	55.57
101a	-7.1520	108a	-1.5192	2.72
102a	-7.1027	107a	-1.6199	1.1
103a	-6.9926	106a	-1.9039	1.7

8 singlet∆E (eV): 4.26Osc. strength : 3.66E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-7.1027	105a	-2.2647	13.83
102a	-7.1027	106a	-1.9039	24.51
102a	-7.1027	107a	-1.6199	9.4
102a	-7.1027	108a	-1.5192	49.06

9 singlet∆E (eV): 4.32Osc. strength : 7.72E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-7.5612	105a	-2.2647	4.58
100a	-7.2641	105a	-2.2647	31.11
100a	-7.2641	106a	-1.9039	6.23
103a	-6.9926	105a	-2.2647	3.35
103a	-6.9926	106a	-1.9039	49.03

10 singlet∆E (eV): 4.44Osc. strength : 2.07E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
104a	-6.7130	107a	-1.6199	85.63
104a	-6.7130	108a	-1.5192	12.46

11 singlet∆E (eV): 4.50Osc. strength : 3.08E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-7.5612	105a	-2.2647	85.99
100a	-7.2641	105a	-2.2647	1.54
102a	-7.1027	105a	-2.2647	1.77
102a	-7.1027	106a	-1.9039	2.64
103a	-6.9926	106a	-1.9039	4.29

12 singlet∆E (eV): 4.52Osc. strength : 7.86E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-7.5612	105a	-2.2647	4.48
102a	-7.1027	105a	-2.2647	32.22
102a	-7.1027	106a	-1.9039	55.6
102a	-7.1027	108a	-1.5192	3.88
104a	-6.7130	108a	-1.5192	1.74

13 singlet∆E (eV): 4.53Osc. strength : 1.29E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
104a	-6.7130	107a	-1.6199	12.56
104a	-6.7130	108a	-1.5192	84.21

14 singlet∆E (eV): 4.56Osc. strength : 1.19E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-7.5612	105a	-2.2647	1.07
100a	-7.2641	105a	-2.2647	5.67
100a	-7.2641	106a	-1.9039	75.03
103a	-6.9926	105a	-2.2647	3.09
103a	-6.9926	106a	-1.9039	3.36
103a	-6.9926	107a	-1.6199	5.86
103a	-6.9926	108a	-1.5192	1.85

15 singlet∆E (eV): 4.66Osc. strength : 3.55E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-7.5612	106a	-1.9039	1.15
101a	-7.1520	105a	-2.2647	13.46
101a	-7.1520	106a	-1.9039	78.06
101a	-7.1520	107a	-1.6199	4.48

16 singlet∆E (eV): 4.75Osc. strength : 3.47E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-7.5612	106a	-1.9039	8.14
100a	-7.2641	106a	-1.9039	10.07
103a	-6.9926	107a	-1.6199	71.39
103a	-6.9926	108a	-1.5192	5.42

17 singlet∆E (eV): 4.84Osc. strength : 3.85E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-7.5612	106a	-1.9039	84.38
103a	-6.9926	107a	-1.6199	10.78
103a	-6.9926	108a	-1.5192	1.14

18 singlet∆E (eV): 4.93Osc. strength : 3.15E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-7.5612	106a	-1.9039	3.33
100a	-7.2641	106a	-1.9039	1.16
100a	-7.2641	107a	-1.6199	13.46
103a	-6.9926	107a	-1.6199	5.32
103a	-6.9926	108a	-1.5192	70.61

19 singlet∆E (eV): 5.03Osc. strength : 3.47E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-7.1520	107a	-1.6199	1.32
102a	-7.1027	107a	-1.6199	87.23
102a	-7.1027	108a	-1.5192	9.54

20 singlet∆E (eV): 5.07Osc. strength : 5.71E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-7.5612	111a	-0.1468	1.22
100a	-7.2641	105a	-2.2647	3.73
100a	-7.2641	107a	-1.6199	63.81
103a	-6.9926	106a	-1.9039	1.17
103a	-6.9926	108a	-1.5192	7.8
104a	-6.7130	109a	-0.5595	12.85

21 singlet∆E (eV): 5.15Osc. strength : 8.60E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-7.2641	108a	-1.5192	48.89
101a	-7.1520	107a	-1.6199	3.35
101a	-7.1520	108a	-1.5192	39.67
104a	-6.7130	109a	-0.5595	2.09

22 singlet∆E (eV): 5.16Osc. strength : 9.88E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-7.5612	107a	-1.6199	1.05
100a	-7.2641	108a	-1.5192	43.92
101a	-7.1520	107a	-1.6199	3.84
101a	-7.1520	108a	-1.5192	42.84
103a	-6.9926	108a	-1.5192	1.47
104a	-6.7130	109a	-0.5595	2.04

23 singlet∆E (eV): 5.17Osc. strength : 3.50E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-7.5612	108a	-1.5192	1.84
99a	-7.5612	109a	-0.5595	1.84
99a	-7.5612	111a	-0.1468	12.17
100a	-7.2641	107a	-1.6199	8.89
101a	-7.1520	108a	-1.5192	6.46
103a	-6.9926	108a	-1.5192	2.36
104a	-6.7130	109a	-0.5595	54.66
104a	-6.7130	111a	-0.1468	2.76

24 singlet∆E (eV): 5.25Osc. strength : 6.81E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-7.5612	107a	-1.6199	93.11
101a	-7.1520	108a	-1.5192	1.04

25 singlet∆E (eV): 5.41Osc. strength : 2.20E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-8.4916	105a	-2.2647	7.04
99a	-7.5612	108a	-1.5192	86.7
104a	-6.7130	109a	-0.5595	1.24

26 singlet∆E (eV): 5.45Osc. strength : 7.87E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-8.6344	105a	-2.2647	3.44
98a	-8.4916	105a	-2.2647	81.85
98a	-8.4916	106a	-1.9039	1.34
99a	-7.5612	108a	-1.5192	6.13
100a	-7.2641	108a	-1.5192	1.04

27 singlet∆E (eV): 5.56Osc. strength : 1.19E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-9.3273	105a	-2.2647	5.37
95a	-9.3273	106a	-1.9039	5.98
95a	-9.3273	107a	-1.6199	1.54
96a	-9.2580	105a	-2.2647	9.59
96a	-9.2580	106a	-1.9039	5.13
96a	-9.2580	107a	-1.6199	1.93
96a	-9.2580	108a	-1.5192	1.57
97a	-8.6344	105a	-2.2647	55.97
97a	-8.6344	106a	-1.9039	1.7
98a	-8.4916	105a	-2.2647	1.06

28 singlet∆E (eV): 5.58Osc. strength : 7.75E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
104a	-6.7130	109a	-0.5595	1.05
104a	-6.7130	110a	-0.3405	80.4
104a	-6.7130	112a	-0.0722	3.3
104a	-6.7130	113a	0.1387	2.03
104a	-6.7130	114a	0.1660	7.61

29 singlet∆E (eV): 5.60Osc. strength : 1.77E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-9.5254	105a	-2.2647	2.7
94a	-9.4768	105a	-2.2647	3.26
95a	-9.3273	105a	-2.2647	35.29
95a	-9.3273	106a	-1.9039	6.82
95a	-9.3273	107a	-1.6199	8.64
96a	-9.2580	105a	-2.2647	1.87
96a	-9.2580	106a	-1.9039	27.4
96a	-9.2580	108a	-1.5192	3.49
97a	-8.6344	106a	-1.9039	1.11
99a	-7.5612	107a	-1.6199	1.55

30 singlet∆E (eV): 5.61Osc. strength : 7.83E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-9.3273	105a	-2.2647	4.77
95a	-9.3273	106a	-1.9039	6.98
95a	-9.3273	107a	-1.6199	1.06
96a	-9.2580	105a	-2.2647	23.25
96a	-9.2580	106a	-1.9039	14.65
96a	-9.2580	107a	-1.6199	4.26
96a	-9.2580	108a	-1.5192	4.09
97a	-8.6344	105a	-2.2647	28.51
97a	-8.6344	107a	-1.6199	1.1
98a	-8.4916	105a	-2.2647	1.07

31 singlet∆E (eV): 5.76Osc. strength : 1.36E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-8.4916	106a	-1.9039	1.8
100a	-7.2641	112a	-0.0722	2.14
103a	-6.9926	109a	-0.5595	79.51
103a	-6.9926	110a	-0.3405	9.58
103a	-6.9926	112a	-0.0722	1.19
104a	-6.7130	111a	-0.1468	1.06

32 singlet∆E (eV): 5.83Osc. strength : 1.61E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-10.3903	108a	-1.5192	1.05
98a	-8.4916	106a	-1.9039	78.76
98a	-8.4916	107a	-1.6199	2.02
98a	-8.4916	108a	-1.5192	5.51
103a	-6.9926	110a	-0.3405	4.06

33 singlet∆E (eV): 5.86Osc. strength : 2.83E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-8.4916	106a	-1.9039	2.34
100a	-7.2641	112a	-0.0722	4.28
103a	-6.9926	109a	-0.5595	12.91
103a	-6.9926	110a	-0.3405	60.75
103a	-6.9926	111a	-0.1468	1.46
103a	-6.9926	112a	-0.0722	3.27
103a	-6.9926	114a	0.1660	1.64
104a	-6.7130	111a	-0.1468	4.21

34 singlet∆E (eV): 5.88Osc. strength : 4.13E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-7.1027	109a	-0.5595	19.21
102a	-7.1027	110a	-0.3405	36.55
102a	-7.1027	111a	-0.1468	5.33
102a	-7.1027	112a	-0.0722	20.73
102a	-7.1027	113a	0.1387	5.03
102a	-7.1027	114a	0.1660	4.5
103a	-6.9926	110a	-0.3405	1.2

35 singlet∆E (eV): 5.92Osc. strength : 2.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-8.6344	106a	-1.9039	73.77
97a	-8.6344	107a	-1.6199	8.74
98a	-8.4916	107a	-1.6199	1.02
98a	-8.4916	108a	-1.5192	1.36
99a	-7.5612	109a	-0.5595	1.19
104a	-6.7130	111a	-0.1468	5.28

36 singlet∆E (eV): 5.93Osc. strength : 4.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-7.1520	109a	-0.5595	13.02
101a	-7.1520	110a	-0.3405	43.39
101a	-7.1520	112a	-0.0722	21.75
101a	-7.1520	113a	0.1387	2.17
101a	-7.1520	114a	0.1660	7.62
101a	-7.1520	115a	0.4012	1.87
101a	-7.1520	116a	0.5079	1.21
103a	-6.9926	112a	-0.0722	1
104a	-6.7130	111a	-0.1468	1.03

37 singlet∆E (eV): 5.95Osc. strength : 4.40E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-8.6344	106a	-1.9039	3.51
99a	-7.5612	109a	-0.5595	2.93
100a	-7.2641	109a	-0.5595	17.56
100a	-7.2641	110a	-0.3405	17.23
100a	-7.2641	112a	-0.0722	1.31
100a	-7.2641	114a	0.1660	1.65
103a	-6.9926	109a	-0.5595	1.4
103a	-6.9926	111a	-0.1468	2
103a	-6.9926	112a	-0.0722	19.62
103a	-6.9926	113a	0.1387	1.16

38 singlet∆E (eV): 5.97Osc. strength : 8.49E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-8.6344	106a	-1.9039	3.02
99a	-7.5612	109a	-0.5595	12.31
100a	-7.2641	110a	-0.3405	11.62
100a	-7.2641	112a	-0.0722	1.78
101a	-7.1520	110a	-0.3405	1.69
103a	-6.9926	109a	-0.5595	1.83
103a	-6.9926	110a	-0.3405	4.32
103a	-6.9926	111a	-0.1468	1.28
103a	-6.9926	112a	-0.0722	8.35
104a	-6.7130	109a	-0.5595	2.36

Warning: Σc²_i < 50 %

39 singlet∆E (eV): 5.99Osc. strength : 1.39E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-7.2641	109a	-0.5595	2.32
100a	-7.2641	110a	-0.3405	2.67
103a	-6.9926	110a	-0.3405	1.15
103a	-6.9926	112a	-0.0722	2.91
104a	-6.7130	110a	-0.3405	3.53
104a	-6.7130	111a	-0.1468	1.14
104a	-6.7130	112a	-0.0722	72.62
104a	-6.7130	113a	0.1387	3.85
104a	-6.7130	116a	0.5079	2.69

40 singlet∆E (eV): 6.07Osc. strength : 1.09E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-7.1027	109a	-0.5595	77.09
102a	-7.1027	110a	-0.3405	15.89
102a	-7.1027	112a	-0.0722	2.59

41 singlet∆E (eV): 6.09Osc. strength : 3.80E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-9.3273	105a	-2.2647	3.11
96a	-9.2580	105a	-2.2647	36.64
96a	-9.2580	106a	-1.9039	11.23
96a	-9.2580	108a	-1.5192	7.02
98a	-8.4916	107a	-1.6199	1.72
98a	-8.4916	108a	-1.5192	5.35
100a	-7.2641	109a	-0.5595	19.37
100a	-7.2641	110a	-0.3405	3.25
101a	-7.1520	109a	-0.5595	1.22
103a	-6.9926	112a	-0.0722	1.14

42 singlet∆E (eV): 6.10Osc. strength : 3.15E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-9.3273	105a	-2.2647	1.24
96a	-9.2580	105a	-2.2647	11.43
96a	-9.2580	106a	-1.9039	3.61
96a	-9.2580	108a	-1.5192	2.47
100a	-7.2641	109a	-0.5595	21.62
100a	-7.2641	110a	-0.3405	2.28
101a	-7.1520	109a	-0.5595	2.53
103a	-6.9926	112a	-0.0722	1.16
104a	-6.7130	110a	-0.3405	1.55
104a	-6.7130	112a	-0.0722	1.52

Warning: Σc²_i < 50 %

43 singlet∆E (eV): 6.11Osc. strength : 1.03E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-9.2580	105a	-2.2647	3.8
96a	-9.2580	106a	-1.9039	1.37
99a	-7.5612	109a	-0.5595	1.33
100a	-7.2641	109a	-0.5595	18.8
100a	-7.2641	110a	-0.3405	3.26
101a	-7.1520	109a	-0.5595	16.98
101a	-7.1520	110a	-0.3405	2.04
103a	-6.9926	112a	-0.0722	2.54
104a	-6.7130	110a	-0.3405	1.3
104a	-6.7130	112a	-0.0722	2.02

44 singlet∆E (eV): 6.12Osc. strength : 2.60E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-8.6344	107a	-1.6199	1.19
99a	-7.5612	109a	-0.5595	1.92
100a	-7.2641	109a	-0.5595	12.3
100a	-7.2641	110a	-0.3405	1.79
101a	-7.1520	109a	-0.5595	64.25
101a	-7.1520	110a	-0.3405	6.02
101a	-7.1520	112a	-0.0722	1.43
104a	-6.7130	111a	-0.1468	1.54
104a	-6.7130	113a	0.1387	2.3

45 singlet∆E (eV): 6.19Osc. strength : 3.31E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-9.3273	105a	-2.2647	4.56
95a	-9.3273	106a	-1.9039	4.61
95a	-9.3273	107a	-1.6199	3.69
96a	-9.2580	105a	-2.2647	1.43
97a	-8.6344	107a	-1.6199	5.95
98a	-8.4916	107a	-1.6199	2.77
98a	-8.4916	108a	-1.5192	5.66
103a	-6.9926	111a	-0.1468	2.34
104a	-6.7130	110a	-0.3405	3.7
104a	-6.7130	113a	0.1387	7.44

Warning: Σc²_i < 50 %

46 singlet∆E (eV): 6.19Osc. strength : 2.54E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-9.3273	105a	-2.2647	11.61
95a	-9.3273	106a	-1.9039	9.21
95a	-9.3273	107a	-1.6199	7.35
96a	-9.2580	105a	-2.2647	1.06
96a	-9.2580	107a	-1.6199	1.13
97a	-8.6344	107a	-1.6199	6.43
98a	-8.4916	107a	-1.6199	10.69
98a	-8.4916	108a	-1.5192	7.02
103a	-6.9926	111a	-0.1468	11.67
104a	-6.7130	110a	-0.3405	1.13

47 singlet∆E (eV): 6.21Osc. strength : 1.07E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-9.3273	105a	-2.2647	3.03
95a	-9.3273	106a	-1.9039	4
95a	-9.3273	107a	-1.6199	2.77
96a	-9.2580	105a	-2.2647	2.96
97a	-8.6344	107a	-1.6199	5.07
98a	-8.4916	107a	-1.6199	32.46
103a	-6.9926	110a	-0.3405	1.31
103a	-6.9926	111a	-0.1468	30.37
104a	-6.7130	113a	0.1387	1.97
104a	-6.7130	114a	0.1660	5.3

48 singlet∆E (eV): 6.21Osc. strength : 3.97E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-8.6344	107a	-1.6199	1.41
98a	-8.4916	107a	-1.6199	43.36
98a	-8.4916	108a	-1.5192	1.12
100a	-7.2641	110a	-0.3405	1.85
100a	-7.2641	112a	-0.0722	1.38
103a	-6.9926	110a	-0.3405	2.08
103a	-6.9926	111a	-0.1468	35.92
104a	-6.7130	114a	0.1660	3.01

49 singlet∆E (eV): 6.27Osc. strength : 7.98E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-9.3273	105a	-2.2647	13.38
95a	-9.3273	106a	-1.9039	3.95
95a	-9.3273	107a	-1.6199	4.55
96a	-9.2580	105a	-2.2647	1.45
96a	-9.2580	106a	-1.9039	1.98
97a	-8.6344	107a	-1.6199	6.04
98a	-8.4916	106a	-1.9039	3.46
98a	-8.4916	108a	-1.5192	45.8
102a	-7.1027	110a	-0.3405	1.37
103a	-6.9926	112a	-0.0722	2.6

50 singlet∆E (eV): 6.32Osc. strength : 9.98E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-8.6344	107a	-1.6199	1.41
98a	-8.4916	108a	-1.5192	2.33
99a	-7.5612	109a	-0.5595	2.34
99a	-7.5612	110a	-0.3405	9.48
100a	-7.2641	110a	-0.3405	15.29
100a	-7.2641	112a	-0.0722	6.78
100a	-7.2641	113a	0.1387	1.09
103a	-6.9926	110a	-0.3405	5.5
103a	-6.9926	111a	-0.1468	7.97
103a	-6.9926	112a	-0.0722	21.43

51 singlet∆E (eV): 6.36Osc. strength : 2.97E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-10.3903	105a	-2.2647	1.32
93a	-9.5254	105a	-2.2647	1.41
95a	-9.3273	105a	-2.2647	3.88
95a	-9.3273	106a	-1.9039	1.72
97a	-8.6344	106a	-1.9039	6.1
97a	-8.6344	107a	-1.6199	36.69
98a	-8.4916	108a	-1.5192	11.05
99a	-7.5612	109a	-0.5595	1.5
101a	-7.1520	110a	-0.3405	2.17
102a	-7.1027	110a	-0.3405	1.48

52 singlet∆E (eV): 6.36Osc. strength : 6.51E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-8.6344	106a	-1.9039	1.18
97a	-8.6344	107a	-1.6199	7.88
98a	-8.4916	108a	-1.5192	1.99
99a	-7.5612	109a	-0.5595	1.62
99a	-7.5612	110a	-0.3405	2.03
101a	-7.1520	110a	-0.3405	1.1
103a	-6.9926	112a	-0.0722	3.33
103a	-6.9926	113a	0.1387	1.34
104a	-6.7130	110a	-0.3405	2.02
104a	-6.7130	113a	0.1387	1.09

Warning: Σc²_i < 50 %

53 singlet∆E (eV): 6.39Osc. strength : 2.63E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-8.6344	108a	-1.5192	2
98a	-8.4916	108a	-1.5192	1.2
99a	-7.5612	110a	-0.3405	1.23
102a	-7.1027	109a	-0.5595	1.45
102a	-7.1027	110a	-0.3405	35.84
102a	-7.1027	111a	-0.1468	25.42
102a	-7.1027	112a	-0.0722	17.83
102a	-7.1027	113a	0.1387	1.23
102a	-7.1027	114a	0.1660	3.03
102a	-7.1027	115a	0.4012	1.24

54 singlet∆E (eV): 6.41Osc. strength : 8.41E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-9.2580	106a	-1.9039	2.45
96a	-9.2580	108a	-1.5192	2.16
97a	-8.6344	107a	-1.6199	1.38
97a	-8.6344	108a	-1.5192	70.67
99a	-7.5612	110a	-0.3405	4.77
100a	-7.2641	110a	-0.3405	2.05
101a	-7.1520	110a	-0.3405	1.09
103a	-6.9926	112a	-0.0722	3.59
103a	-6.9926	113a	0.1387	2.14

55 singlet∆E (eV): 6.42Osc. strength : 4.05E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-9.5254	105a	-2.2647	2.76
97a	-8.6344	108a	-1.5192	13.61
99a	-7.5612	109a	-0.5595	1.02
99a	-7.5612	110a	-0.3405	18.62
99a	-7.5612	114a	0.1660	1.5
100a	-7.2641	110a	-0.3405	4.03
102a	-7.1027	110a	-0.3405	1.27
102a	-7.1027	111a	-0.1468	1.91
102a	-7.1027	112a	-0.0722	1.38
103a	-6.9926	112a	-0.0722	11.84

56 singlet∆E (eV): 6.44Osc. strength : 1.79E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-9.5254	105a	-2.2647	4.83
94a	-9.4768	105a	-2.2647	6.44
95a	-9.3273	105a	-2.2647	1.07
99a	-7.5612	110a	-0.3405	1.45
100a	-7.2641	110a	-0.3405	20.95
100a	-7.2641	111a	-0.1468	3.81
100a	-7.2641	112a	-0.0722	10.36
100a	-7.2641	113a	0.1387	2.34
100a	-7.2641	114a	0.1660	4.04
100a	-7.2641	115a	0.4012	2.81

57 singlet∆E (eV): 6.45Osc. strength : 1.11E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-9.5254	105a	-2.2647	33.89
94a	-9.4768	105a	-2.2647	30.12
95a	-9.3273	105a	-2.2647	5.05
95a	-9.3273	106a	-1.9039	1.08
95a	-9.3273	107a	-1.6199	4.09
100a	-7.2641	110a	-0.3405	2.66
103a	-6.9926	113a	0.1387	7.08
103a	-6.9926	114a	0.1660	2.25

58 singlet∆E (eV): 6.46Osc. strength : 6.88E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-9.5254	105a	-2.2647	9.8
94a	-9.4768	105a	-2.2647	28.17
94a	-9.4768	106a	-1.9039	1.33
100a	-7.2641	111a	-0.1468	1.44
101a	-7.1520	110a	-0.3405	15.82
101a	-7.1520	111a	-0.1468	5.02
101a	-7.1520	112a	-0.0722	10.21
101a	-7.1520	113a	0.1387	1.23
101a	-7.1520	114a	0.1660	4.17
101a	-7.1520	115a	0.4012	2.06

59 singlet∆E (eV): 6.47Osc. strength : 6.49E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-9.5254	105a	-2.2647	29.4
94a	-9.4768	105a	-2.2647	22.68
94a	-9.4768	106a	-1.9039	1.19
97a	-8.6344	107a	-1.6199	2.28
101a	-7.1520	110a	-0.3405	10.55
101a	-7.1520	111a	-0.1468	4.77
101a	-7.1520	112a	-0.0722	8.65
101a	-7.1520	114a	0.1660	2.74
101a	-7.1520	115a	0.4012	1.29
102a	-7.1027	112a	-0.0722	1.49

60 singlet∆E (eV): 6.49Osc. strength : 8.67E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-9.2580	108a	-1.5192	2.04
99a	-7.5612	110a	-0.3405	12.96
99a	-7.5612	114a	0.1660	1.23
100a	-7.2641	111a	-0.1468	9.92
101a	-7.1520	110a	-0.3405	1.57
101a	-7.1520	111a	-0.1468	1.38
102a	-7.1027	110a	-0.3405	1.04
102a	-7.1027	111a	-0.1468	31.95
102a	-7.1027	112a	-0.0722	14.94
103a	-6.9926	113a	0.1387	8.89

61 singlet∆E (eV): 6.49Osc. strength : 3.79E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-9.2580	108a	-1.5192	1.43
99a	-7.5612	110a	-0.3405	12.47
99a	-7.5612	114a	0.1660	1.33
100a	-7.2641	111a	-0.1468	12.59
100a	-7.2641	112a	-0.0722	1.34
101a	-7.1520	110a	-0.3405	4.06
101a	-7.1520	111a	-0.1468	2.66
101a	-7.1520	112a	-0.0722	5.5
101a	-7.1520	114a	0.1660	1.06
102a	-7.1027	110a	-0.3405	1.97

Warning: Σc²_i < 50 %

62 singlet∆E (eV): 6.50Osc. strength : 8.87E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-9.5254	105a	-2.2647	2.33
95a	-9.3273	107a	-1.6199	5.95
96a	-9.2580	106a	-1.9039	23.57
96a	-9.2580	107a	-1.6199	4.49
96a	-9.2580	108a	-1.5192	46.56
97a	-8.6344	108a	-1.5192	5.62
102a	-7.1027	111a	-0.1468	3.91
102a	-7.1027	112a	-0.0722	1.9

63 singlet∆E (eV): 6.52Osc. strength : 1.39E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-9.3273	106a	-1.9039	1.21
99a	-7.5612	110a	-0.3405	3.03
100a	-7.2641	110a	-0.3405	1.52
100a	-7.2641	111a	-0.1468	53.84
100a	-7.2641	112a	-0.0722	2.56
101a	-7.1520	111a	-0.1468	12.81
103a	-6.9926	112a	-0.0722	1.6
103a	-6.9926	113a	0.1387	13.06
103a	-6.9926	114a	0.1660	1.13

64 singlet∆E (eV): 6.53Osc. strength : 3.38E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-9.5254	105a	-2.2647	1.48
95a	-9.3273	106a	-1.9039	6.66
95a	-9.3273	107a	-1.6199	4.34
99a	-7.5612	110a	-0.3405	2.03
100a	-7.2641	111a	-0.1468	8.54
101a	-7.1520	110a	-0.3405	4.36
101a	-7.1520	111a	-0.1468	53.62
101a	-7.1520	112a	-0.0722	4.9
103a	-6.9926	113a	0.1387	1.49
104a	-6.7130	116a	0.5079	1.48

65 singlet∆E (eV): 6.54Osc. strength : 1.04E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-9.5254	105a	-2.2647	2.87
93a	-9.5254	107a	-1.6199	1.7
94a	-9.4768	106a	-1.9039	1.8
94a	-9.4768	107a	-1.6199	2.08
95a	-9.3273	106a	-1.9039	34.22
95a	-9.3273	107a	-1.6199	24.35
95a	-9.3273	108a	-1.5192	1.7
96a	-9.2580	107a	-1.6199	6.8
96a	-9.2580	108a	-1.5192	2.12
101a	-7.1520	111a	-0.1468	14.3

66 singlet∆E (eV): 6.55Osc. strength : 1.95E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-7.5612	109a	-0.5595	1.19
99a	-7.5612	111a	-0.1468	1.02
101a	-7.1520	111a	-0.1468	2.77
103a	-6.9926	114a	0.1660	2.04
104a	-6.7130	112a	-0.0722	4.22
104a	-6.7130	113a	0.1387	1.67
104a	-6.7130	116a	0.5079	72.26
104a	-6.7130	117a	0.5882	2.4
104a	-6.7130	118a	0.6912	1.54
104a	-6.7130	120a	0.8213	2.15

67 singlet∆E (eV): 6.58Osc. strength : 1.79E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-7.5612	110a	-0.3405	1.71
100a	-7.2641	112a	-0.0722	7.02
102a	-7.1027	111a	-0.1468	1.5
102a	-7.1027	112a	-0.0722	5.4
102a	-7.1027	113a	0.1387	32.9
102a	-7.1027	115a	0.4012	12.63
102a	-7.1027	116a	0.5079	6.88
102a	-7.1027	120a	0.8213	11.22
103a	-6.9926	114a	0.1660	7.56

68 singlet∆E (eV): 6.60Osc. strength : 2.14E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-7.5612	110a	-0.3405	1.38
100a	-7.2641	110a	-0.3405	1.28
100a	-7.2641	112a	-0.0722	34.03
100a	-7.2641	113a	0.1387	6.69
100a	-7.2641	114a	0.1660	2.21
100a	-7.2641	117a	0.5882	1.86
102a	-7.1027	112a	-0.0722	1.66
102a	-7.1027	113a	0.1387	6.11
102a	-7.1027	115a	0.4012	2.06
102a	-7.1027	116a	0.5079	1.29

69 singlet∆E (eV): 6.62Osc. strength : 2.71E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-7.2641	113a	0.1387	1.02
101a	-7.1520	112a	-0.0722	23.09
101a	-7.1520	113a	0.1387	26.72
101a	-7.1520	114a	0.1660	18.22
101a	-7.1520	115a	0.4012	3
101a	-7.1520	116a	0.5079	1.08
101a	-7.1520	117a	0.5882	9.3
101a	-7.1520	119a	0.7837	6.52
103a	-6.9926	115a	0.4012	1.24

70 singlet∆E (eV): 6.64Osc. strength : 9.71E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-7.5612	110a	-0.3405	1.63
100a	-7.2641	113a	0.1387	11.64
100a	-7.2641	114a	0.1660	11.61
100a	-7.2641	120a	0.8213	2.86
102a	-7.1027	113a	0.1387	1.43
102a	-7.1027	120a	0.8213	2.33
103a	-6.9926	112a	-0.0722	1.97
103a	-6.9926	114a	0.1660	15.79
103a	-6.9926	115a	0.4012	13.35
103a	-6.9926	116a	0.5079	1.78

71 singlet∆E (eV): 6.67Osc. strength : 4.24E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
103a	-6.9926	115a	0.4012	1.15
103a	-6.9926	120a	0.8213	2.07
104a	-6.7130	113a	0.1387	3.21
104a	-6.7130	115a	0.4012	4.87
104a	-6.7130	116a	0.5079	2.58
104a	-6.7130	117a	0.5882	69.78
104a	-6.7130	118a	0.6912	2.76
104a	-6.7130	119a	0.7837	2.09
104a	-6.7130	122a	0.9535	1.01

72 singlet∆E (eV): 6.69Osc. strength : 2.92E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-7.1027	111a	-0.1468	1.77
102a	-7.1027	112a	-0.0722	3.48
102a	-7.1027	113a	0.1387	11.12
102a	-7.1027	114a	0.1660	9.85
102a	-7.1027	118a	0.6912	9.32
102a	-7.1027	120a	0.8213	53.16
102a	-7.1027	127a	1.4104	1.22
103a	-6.9926	120a	0.8213	1.53

73 singlet∆E (eV): 6.70Osc. strength : 1.03E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-7.1520	112a	-0.0722	4.01
101a	-7.1520	113a	0.1387	3.08
101a	-7.1520	114a	0.1660	5.06
101a	-7.1520	117a	0.5882	5.1
101a	-7.1520	118a	0.6912	1.61
101a	-7.1520	119a	0.7837	66.21
101a	-7.1520	122a	0.9535	1.32
101a	-7.1520	123a	1.0283	2.32
101a	-7.1520	125a	1.1385	1.92
102a	-7.1027	119a	0.7837	1.05

74 singlet∆E (eV): 6.72Osc. strength : 1.59E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-9.5254	106a	-1.9039	1.48
99a	-7.5612	109a	-0.5595	10.53
99a	-7.5612	111a	-0.1468	12.02
99a	-7.5612	112a	-0.0722	7.11
99a	-7.5612	113a	0.1387	1.82
100a	-7.2641	112a	-0.0722	1.47
100a	-7.2641	114a	0.1660	2.74
101a	-7.1520	119a	0.7837	1.49
102a	-7.1027	114a	0.1660	2.28
103a	-6.9926	113a	0.1387	1.14

Warning: Σc²_i < 50 %

75 singlet∆E (eV): 6.72Osc. strength : 1.59E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-7.5612	109a	-0.5595	1.01
100a	-7.2641	112a	-0.0722	1.08
100a	-7.2641	114a	0.1660	1.08
100a	-7.2641	120a	0.8213	1.42
102a	-7.1027	112a	-0.0722	4.47
102a	-7.1027	113a	0.1387	5.07
102a	-7.1027	114a	0.1660	50.13
102a	-7.1027	115a	0.4012	2.92
102a	-7.1027	117a	0.5882	3.18
102a	-7.1027	118a	0.6912	1.78

76 singlet∆E (eV): 6.74Osc. strength : 8.47E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-9.5254	106a	-1.9039	1.08
99a	-7.5612	109a	-0.5595	1.9
100a	-7.2641	112a	-0.0722	4.42
100a	-7.2641	113a	0.1387	2.11
100a	-7.2641	114a	0.1660	9.37
100a	-7.2641	116a	0.5079	3.64
100a	-7.2641	117a	0.5882	6.24
100a	-7.2641	119a	0.7837	12.57
100a	-7.2641	123a	1.0283	1.76
101a	-7.1520	114a	0.1660	1.83

Warning: Σc²_i < 50 %

77 singlet∆E (eV): 6.74Osc. strength : 1.86E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-7.2641	113a	0.1387	7.21
100a	-7.2641	114a	0.1660	4.08
100a	-7.2641	118a	0.6912	1.3
100a	-7.2641	120a	0.8213	7.95
102a	-7.1027	113a	0.1387	2.24
102a	-7.1027	114a	0.1660	5.61
102a	-7.1027	120a	0.8213	1.55
103a	-6.9926	114a	0.1660	7.32
103a	-6.9926	115a	0.4012	1.55
103a	-6.9926	118a	0.6912	3.63

Warning: Σc²_i < 50 %

78 singlet∆E (eV): 6.77Osc. strength : 6.96E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-9.5254	106a	-1.9039	23.06
99a	-7.5612	109a	-0.5595	2.52
99a	-7.5612	111a	-0.1468	8.04
99a	-7.5612	112a	-0.0722	6.69
100a	-7.2641	112a	-0.0722	1.24
100a	-7.2641	114a	0.1660	2.43
100a	-7.2641	119a	0.7837	7.89
101a	-7.1520	113a	0.1387	3.04
101a	-7.1520	114a	0.1660	2.8
101a	-7.1520	116a	0.5079	1.5

79 singlet∆E (eV): 6.78Osc. strength : 3.52E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-9.5254	105a	-2.2647	1.01
93a	-9.5254	106a	-1.9039	46.8
94a	-9.4768	106a	-1.9039	15.3
95a	-9.3273	106a	-1.9039	4.79
100a	-7.2641	114a	0.1660	1.72
100a	-7.2641	119a	0.7837	1.06
101a	-7.1520	113a	0.1387	3.45
101a	-7.1520	114a	0.1660	4.62
101a	-7.1520	116a	0.5079	1.59
103a	-6.9926	113a	0.1387	1.6

80 singlet∆E (eV): 6.79Osc. strength : 2.07E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-9.5254	106a	-1.9039	4.45
94a	-9.4768	105a	-2.2647	2.51
94a	-9.4768	106a	-1.9039	66.16
95a	-9.3273	106a	-1.9039	2.57
101a	-7.1520	113a	0.1387	3.49
101a	-7.1520	114a	0.1660	3.24
101a	-7.1520	116a	0.5079	1.14
104a	-6.7130	118a	0.6912	2.69

81 singlet∆E (eV): 6.80Osc. strength : 4.21E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-9.5254	106a	-1.9039	1.39
99a	-7.5612	110a	-0.3405	1.36
99a	-7.5612	111a	-0.1468	5.93
99a	-7.5612	112a	-0.0722	19.11
99a	-7.5612	113a	0.1387	5.09
100a	-7.2641	114a	0.1660	1.69
101a	-7.1520	113a	0.1387	3.81
101a	-7.1520	114a	0.1660	6.12
103a	-6.9926	115a	0.4012	2.36
103a	-6.9926	118a	0.6912	1.48

Warning: Σc²_i < 50 %

82 singlet∆E (eV): 6.81Osc. strength : 7.37E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-9.5254	106a	-1.9039	2.02
94a	-9.4768	106a	-1.9039	1.08
99a	-7.5612	113a	0.1387	1.67
100a	-7.2641	114a	0.1660	9.63
100a	-7.2641	115a	0.4012	2.34
100a	-7.2641	119a	0.7837	2.21
101a	-7.1520	112a	-0.0722	1.49
101a	-7.1520	113a	0.1387	26.16
101a	-7.1520	114a	0.1660	14.59
101a	-7.1520	116a	0.5079	5.91

83 singlet∆E (eV): 6.83Osc. strength : 1.84E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-9.5254	106a	-1.9039	5.7
94a	-9.4768	106a	-1.9039	3.82
99a	-7.5612	109a	-0.5595	6.49
99a	-7.5612	110a	-0.3405	1.69
99a	-7.5612	111a	-0.1468	3.13
100a	-7.2641	113a	0.1387	1.73
100a	-7.2641	114a	0.1660	1.62
100a	-7.2641	115a	0.4012	1.12
103a	-6.9926	113a	0.1387	1.1
103a	-6.9926	115a	0.4012	4.42

Warning: Σc²_i < 50 %

84 singlet∆E (eV): 6.85Osc. strength : 1.59E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-9.5254	106a	-1.9039	1.3
99a	-7.5612	109a	-0.5595	4.62
99a	-7.5612	111a	-0.1468	8.44
99a	-7.5612	113a	0.1387	4.89
99a	-7.5612	114a	0.1660	2.42
99a	-7.5612	115a	0.4012	1.32
100a	-7.2641	113a	0.1387	24.16
100a	-7.2641	114a	0.1660	4.28
100a	-7.2641	116a	0.5079	1.09
100a	-7.2641	119a	0.7837	8.53

85 singlet∆E (eV): 6.86Osc. strength : 2.56E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-9.5254	106a	-1.9039	1.64
99a	-7.5612	109a	-0.5595	7.78
99a	-7.5612	111a	-0.1468	7.78
99a	-7.5612	112a	-0.0722	13.93
99a	-7.5612	113a	0.1387	1.62
99a	-7.5612	114a	0.1660	2.02
100a	-7.2641	112a	-0.0722	1.06
100a	-7.2641	113a	0.1387	1.89
100a	-7.2641	119a	0.7837	2.88
103a	-6.9926	115a	0.4012	9.26

Warning: Σc²_i < 50 %

86 singlet∆E (eV): 6.91Osc. strength : 2.09E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-7.5612	109a	-0.5595	1.29
99a	-7.5612	112a	-0.0722	5.78
99a	-7.5612	113a	0.1387	1.04
100a	-7.2641	112a	-0.0722	3.79
100a	-7.2641	113a	0.1387	11.27
100a	-7.2641	119a	0.7837	2.45
100a	-7.2641	121a	0.8329	1.19
103a	-6.9926	116a	0.5079	21.49
103a	-6.9926	117a	0.5882	3.54
103a	-6.9926	118a	0.6912	27.39

87 singlet∆E (eV): 6.93Osc. strength : 3.45E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-9.3273	107a	-1.6199	8.05
96a	-9.2580	107a	-1.6199	71.15
96a	-9.2580	108a	-1.5192	15.61

88 singlet∆E (eV): 6.93Osc. strength : 2.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-7.5612	110a	-0.3405	2.01
99a	-7.5612	111a	-0.1468	1.69
99a	-7.5612	112a	-0.0722	3.39
99a	-7.5612	113a	0.1387	1.38
99a	-7.5612	114a	0.1660	4.77
103a	-6.9926	117a	0.5882	2.43
104a	-6.7130	114a	0.1660	1.33
104a	-6.7130	115a	0.4012	3.38
104a	-6.7130	117a	0.5882	1.23
104a	-6.7130	118a	0.6912	1.31

Warning: Σc²_i < 50 %

89 singlet∆E (eV): 6.94Osc. strength : 7.34E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-9.2580	107a	-1.6199	1.34
98a	-8.4916	109a	-0.5595	1.16
99a	-7.5612	110a	-0.3405	2.82
99a	-7.5612	111a	-0.1468	1.43
99a	-7.5612	112a	-0.0722	6
99a	-7.5612	113a	0.1387	13.09
99a	-7.5612	114a	0.1660	7.75
99a	-7.5612	115a	0.4012	1.07
100a	-7.2641	114a	0.1660	6.52
100a	-7.2641	117a	0.5882	1.49

Warning: Σc²_i < 50 %

90 singlet∆E (eV): 6.96Osc. strength : 1.07E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-8.4916	109a	-0.5595	1.24
99a	-7.5612	109a	-0.5595	9.31
99a	-7.5612	110a	-0.3405	2.38
99a	-7.5612	111a	-0.1468	3.95
99a	-7.5612	112a	-0.0722	14.71
99a	-7.5612	113a	0.1387	1.27
99a	-7.5612	114a	0.1660	2.2
102a	-7.1027	113a	0.1387	1.6
102a	-7.1027	115a	0.4012	2.84
104a	-6.7130	111a	-0.1468	1.92

Warning: Σc²_i < 50 %

91 singlet∆E (eV): 6.96Osc. strength : 2.14E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-7.5612	110a	-0.3405	1.54
99a	-7.5612	113a	0.1387	2.27
99a	-7.5612	114a	0.1660	3.86
102a	-7.1027	113a	0.1387	18.38
102a	-7.1027	114a	0.1660	1.58
102a	-7.1027	115a	0.4012	49.06
102a	-7.1027	118a	0.6912	1.63
102a	-7.1027	121a	0.8329	2.09
103a	-6.9926	115a	0.4012	1.12
104a	-6.7130	121a	0.8329	1.7

92 singlet∆E (eV): 6.99Osc. strength : 4.73E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-7.5612	113a	0.1387	1.1
100a	-7.2641	113a	0.1387	1.25
100a	-7.2641	114a	0.1660	1.5
101a	-7.1520	112a	-0.0722	4.32
101a	-7.1520	113a	0.1387	8.59
101a	-7.1520	114a	0.1660	5.08
101a	-7.1520	116a	0.5079	35.24
101a	-7.1520	117a	0.5882	12.35
101a	-7.1520	118a	0.6912	3.18
101a	-7.1520	119a	0.7837	1.96

93 singlet∆E (eV): 7.01Osc. strength : 5.86E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-7.5612	112a	-0.0722	1.66
99a	-7.5612	113a	0.1387	2.23
99a	-7.5612	114a	0.1660	2.96
100a	-7.2641	113a	0.1387	5.01
100a	-7.2641	114a	0.1660	1.24
100a	-7.2641	116a	0.5079	16.12
100a	-7.2641	117a	0.5882	1.15
100a	-7.2641	118a	0.6912	2.5
100a	-7.2641	119a	0.7837	2.74
100a	-7.2641	124a	1.0739	1.17

Warning: Σc²_i < 50 %

94 singlet∆E (eV): 7.02Osc. strength : 9.73E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-7.5612	113a	0.1387	5.17
102a	-7.1027	112a	-0.0722	3.16
102a	-7.1027	115a	0.4012	8.29
102a	-7.1027	116a	0.5079	29.86
102a	-7.1027	118a	0.6912	24.73
102a	-7.1027	119a	0.7837	1.03
102a	-7.1027	120a	0.8213	3.25
102a	-7.1027	122a	0.9535	1.74
102a	-7.1027	123a	1.0283	2.2
102a	-7.1027	125a	1.1385	1.71

95 singlet∆E (eV): 7.03Osc. strength : 3.64E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-7.5612	109a	-0.5595	1.4
99a	-7.5612	111a	-0.1468	2.03
99a	-7.5612	114a	0.1660	8.09
100a	-7.2641	113a	0.1387	4.65
100a	-7.2641	114a	0.1660	2.96
100a	-7.2641	116a	0.5079	4.17
100a	-7.2641	117a	0.5882	1.57
100a	-7.2641	118a	0.6912	1.93
101a	-7.1520	116a	0.5079	1.51
102a	-7.1027	118a	0.6912	1.08

Warning: Σc²_i < 50 %

96 singlet∆E (eV): 7.05Osc. strength : 6.55E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-9.3273	108a	-1.5192	5.22
99a	-7.5612	112a	-0.0722	2.6
99a	-7.5612	113a	0.1387	13.18
99a	-7.5612	114a	0.1660	4.66
100a	-7.2641	113a	0.1387	3.13
100a	-7.2641	114a	0.1660	5.55
100a	-7.2641	115a	0.4012	1.22
102a	-7.1027	116a	0.5079	1.5
103a	-6.9926	116a	0.5079	16.24
103a	-6.9926	117a	0.5882	20.6

97 singlet∆E (eV): 7.06Osc. strength : 1.77E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-9.4768	108a	-1.5192	1.42
95a	-9.3273	107a	-1.6199	2.5
95a	-9.3273	108a	-1.5192	63.37
96a	-9.2580	108a	-1.5192	2
99a	-7.5612	113a	0.1387	5.2
99a	-7.5612	114a	0.1660	1.04
102a	-7.1027	116a	0.5079	1.21
102a	-7.1027	118a	0.6912	1.16
103a	-6.9926	116a	0.5079	1.27
104a	-6.7130	119a	0.7837	2.8

98 singlet∆E (eV): 7.06Osc. strength : 2.07E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-9.3273	108a	-1.5192	11.61
104a	-6.7130	117a	0.5882	3.03
104a	-6.7130	118a	0.6912	1.52
104a	-6.7130	119a	0.7837	26.26
104a	-6.7130	120a	0.8213	28.31
104a	-6.7130	122a	0.9535	2.4
104a	-6.7130	123a	1.0283	15.73
104a	-6.7130	124a	1.0739	1.45
104a	-6.7130	125a	1.1385	2.58

99 singlet∆E (eV): 7.08Osc. strength : 5.92E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-10.1506	105a	-2.2647	14.48
94a	-9.4768	108a	-1.5192	1.74
94a	-9.4768	109a	-0.5595	1.05
95a	-9.3273	108a	-1.5192	2.62
98a	-8.4916	109a	-0.5595	5.89
99a	-7.5612	109a	-0.5595	1.56
99a	-7.5612	111a	-0.1468	2.72
99a	-7.5612	112a	-0.0722	1.19
99a	-7.5612	113a	0.1387	15.9
99a	-7.5612	114a	0.1660	29.53

100 singlet∆E (eV): 7.09Osc. strength : 4.28E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-10.1506	105a	-2.2647	73.32
95a	-9.3273	108a	-1.5192	2.42
98a	-8.4916	109a	-0.5595	4.3
99a	-7.5612	109a	-0.5595	1.68
99a	-7.5612	113a	0.1387	2.02
99a	-7.5612	114a	0.1660	2.52

101 singlet∆E (eV): 7.10Osc. strength : 2.75E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-7.5612	114a	0.1660	1.39
99a	-7.5612	115a	0.4012	1.07
101a	-7.1520	112a	-0.0722	1.14
101a	-7.1520	113a	0.1387	5.5
101a	-7.1520	114a	0.1660	2.85
101a	-7.1520	115a	0.4012	62.96
101a	-7.1520	116a	0.5079	1.51
101a	-7.1520	118a	0.6912	4.15
104a	-6.7130	119a	0.7837	1.16
104a	-6.7130	122a	0.9535	2.72

102 singlet∆E (eV): 7.11Osc. strength : 6.14E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-7.1520	115a	0.4012	2.62
102a	-7.1027	116a	0.5079	1.01
102a	-7.1027	117a	0.5882	1.44
104a	-6.7130	117a	0.5882	1.19
104a	-6.7130	118a	0.6912	5.99
104a	-6.7130	119a	0.7837	25.01
104a	-6.7130	120a	0.8213	9.19
104a	-6.7130	122a	0.9535	44.4
104a	-6.7130	126a	1.3528	1.08

103 singlet∆E (eV): 7.11Osc. strength : 2.66E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-7.1520	115a	0.4012	3.14
102a	-7.1027	113a	0.1387	3.9
102a	-7.1027	114a	0.1660	9.83
102a	-7.1027	116a	0.5079	9.22
102a	-7.1027	117a	0.5882	38.76
102a	-7.1027	118a	0.6912	3.79
102a	-7.1027	120a	0.8213	5.18
102a	-7.1027	121a	0.8329	1.03
102a	-7.1027	122a	0.9535	4.78
102a	-7.1027	123a	1.0283	4.6

104 singlet∆E (eV): 7.12Osc. strength : 3.89E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-7.5612	114a	0.1660	1.32
100a	-7.2641	112a	-0.0722	1.22
100a	-7.2641	113a	0.1387	2.04
100a	-7.2641	114a	0.1660	5.55
100a	-7.2641	115a	0.4012	41.95
100a	-7.2641	116a	0.5079	5
100a	-7.2641	117a	0.5882	1.14
100a	-7.2641	118a	0.6912	3.12
100a	-7.2641	121a	0.8329	1.07
100a	-7.2641	123a	1.0283	1.9

105 singlet∆E (eV): 7.13Osc. strength : 1.77E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
103a	-6.9926	117a	0.5882	2.61
103a	-6.9926	118a	0.6912	1.54
104a	-6.7130	119a	0.7837	2.76
104a	-6.7130	120a	0.8213	4.43
104a	-6.7130	121a	0.8329	4.48
104a	-6.7130	123a	1.0283	31.26
104a	-6.7130	124a	1.0739	29.69
104a	-6.7130	125a	1.1385	9.06

106 singlet∆E (eV): 7.14Osc. strength : 2.47E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-10.1506	105a	-2.2647	1.4
93a	-9.5254	108a	-1.5192	3.92
93a	-9.5254	109a	-0.5595	4.58
94a	-9.4768	108a	-1.5192	2.2
94a	-9.4768	109a	-0.5595	1.18
97a	-8.6344	109a	-0.5595	14.39
98a	-8.4916	109a	-0.5595	35.1
99a	-7.5612	111a	-0.1468	2.64
99a	-7.5612	112a	-0.0722	1.81
99a	-7.5612	114a	0.1660	2.59

107 singlet∆E (eV): 7.16Osc. strength : 3.24E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-9.5254	108a	-1.5192	1.2
93a	-9.5254	109a	-0.5595	1.53
94a	-9.4768	108a	-1.5192	1.1
97a	-8.6344	109a	-0.5595	3.95
98a	-8.4916	109a	-0.5595	8.5
99a	-7.5612	114a	0.1660	1.47
99a	-7.5612	115a	0.4012	2.05
100a	-7.2641	114a	0.1660	1.21
100a	-7.2641	115a	0.4012	19.65
100a	-7.2641	116a	0.5079	5.98

Warning: Σc²_i < 50 %

108 singlet∆E (eV): 7.17Osc. strength : 7.30E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-7.2641	114a	0.1660	2.49
100a	-7.2641	115a	0.4012	3.07
100a	-7.2641	116a	0.5079	1.22
100a	-7.2641	117a	0.5882	16.61
100a	-7.2641	118a	0.6912	1.12
100a	-7.2641	122a	0.9535	2.54
100a	-7.2641	125a	1.1385	2.61
103a	-6.9926	116a	0.5079	1.48
103a	-6.9926	118a	0.6912	7.83
103a	-6.9926	120a	0.8213	2.93

Warning: Σc²_i < 50 %

109 singlet∆E (eV): 7.19Osc. strength : 1.53E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-7.2641	116a	0.5079	7.64
100a	-7.2641	118a	0.6912	2.66
101a	-7.1520	114a	0.1660	7.51
101a	-7.1520	115a	0.4012	1.05
101a	-7.1520	116a	0.5079	12.1
101a	-7.1520	117a	0.5882	13.54
101a	-7.1520	118a	0.6912	13.8
101a	-7.1520	120a	0.8213	1.59
101a	-7.1520	122a	0.9535	10.37
101a	-7.1520	125a	1.1385	4.58

110 singlet∆E (eV): 7.20Osc. strength : 1.15E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-9.5254	107a	-1.6199	1.85
93a	-9.5254	108a	-1.5192	1.44
99a	-7.5612	114a	0.1660	1.74
99a	-7.5612	115a	0.4012	13.4
100a	-7.2641	115a	0.4012	1.39
100a	-7.2641	116a	0.5079	14.24
100a	-7.2641	121a	0.8329	2.03
100a	-7.2641	122a	0.9535	1.14
101a	-7.1520	114a	0.1660	1.69
101a	-7.1520	116a	0.5079	1.37

Warning: Σc²_i < 50 %

111 singlet∆E (eV): 7.21Osc. strength : 7.39E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
104a	-6.7130	119a	0.7837	8.08
104a	-6.7130	122a	0.9535	3.48
104a	-6.7130	124a	1.0739	19.4
104a	-6.7130	125a	1.1385	57.58

112 singlet∆E (eV): 7.22Osc. strength : 1.84E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-9.5254	107a	-1.6199	9.92
93a	-9.5254	108a	-1.5192	1.15
94a	-9.4768	107a	-1.6199	57.98
94a	-9.4768	108a	-1.5192	15.31
95a	-9.3273	107a	-1.6199	6.88

113 singlet∆E (eV): 7.24Osc. strength : 4.40E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-9.5254	107a	-1.6199	36.33
93a	-9.5254	108a	-1.5192	18.21
94a	-9.4768	107a	-1.6199	6.53
94a	-9.4768	108a	-1.5192	2.71
98a	-8.4916	109a	-0.5595	2.47
98a	-8.4916	110a	-0.3405	1.7
99a	-7.5612	114a	0.1660	1.44
99a	-7.5612	115a	0.4012	7.53
100a	-7.2641	116a	0.5079	1.1
100a	-7.2641	118a	0.6912	1.63

114 singlet∆E (eV): 7.24Osc. strength : 1.73E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-9.5254	107a	-1.6199	13.44
93a	-9.5254	108a	-1.5192	4.18
94a	-9.4768	107a	-1.6199	1.84
94a	-9.4768	108a	-1.5192	1.8
98a	-8.4916	109a	-0.5595	2.36
98a	-8.4916	110a	-0.3405	2.4
99a	-7.5612	110a	-0.3405	1.06
99a	-7.5612	113a	0.1387	1.14
99a	-7.5612	115a	0.4012	36.23
99a	-7.5612	117a	0.5882	1.97

115 singlet∆E (eV): 7.25Osc. strength : 3.04E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-9.5254	107a	-1.6199	4.88
94a	-9.4768	108a	-1.5192	1.05
97a	-8.6344	109a	-0.5595	20.52
98a	-8.4916	109a	-0.5595	8.32
98a	-8.4916	110a	-0.3405	1.58
100a	-7.2641	118a	0.6912	1.73
101a	-7.1520	118a	0.6912	2.38
102a	-7.1027	116a	0.5079	10.85
102a	-7.1027	117a	0.5882	9.81
102a	-7.1027	118a	0.6912	8.84

116 singlet∆E (eV): 7.26Osc. strength : 3.15E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-9.5254	108a	-1.5192	1.18
97a	-8.6344	109a	-0.5595	32.37
98a	-8.4916	109a	-0.5595	15.92
98a	-8.4916	110a	-0.3405	1.65
99a	-7.5612	115a	0.4012	1.62
102a	-7.1027	116a	0.5079	8.71
102a	-7.1027	117a	0.5882	7.96
102a	-7.1027	118a	0.6912	8.78
102a	-7.1027	120a	0.8213	2.5
102a	-7.1027	121a	0.8329	2.32

117 singlet∆E (eV): 7.26Osc. strength : 6.88E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-7.1520	113a	0.1387	3.36
101a	-7.1520	115a	0.4012	6.48
101a	-7.1520	116a	0.5079	3.8
101a	-7.1520	117a	0.5882	16.03
101a	-7.1520	118a	0.6912	30.9
101a	-7.1520	119a	0.7837	3.87
101a	-7.1520	121a	0.8329	1.46
101a	-7.1520	122a	0.9535	6.04
101a	-7.1520	123a	1.0283	3.74
101a	-7.1520	124a	1.0739	3.58

118 singlet∆E (eV): 7.29Osc. strength : 2.04E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-7.2641	117a	0.5882	1.18
100a	-7.2641	118a	0.6912	2.29
101a	-7.1520	117a	0.5882	1.78
101a	-7.1520	118a	0.6912	1.88
102a	-7.1027	114a	0.1660	2.29
102a	-7.1027	115a	0.4012	3.35
102a	-7.1027	116a	0.5079	5.58
102a	-7.1027	117a	0.5882	3.26
102a	-7.1027	118a	0.6912	7.42
102a	-7.1027	121a	0.8329	42.75

119 singlet∆E (eV): 7.30Osc. strength : 1.70E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-10.3903	105a	-2.2647	1.3
93a	-9.5254	107a	-1.6199	8.11
93a	-9.5254	108a	-1.5192	33.99
94a	-9.4768	107a	-1.6199	2.63
94a	-9.4768	108a	-1.5192	20.91
95a	-9.3273	107a	-1.6199	2.07
95a	-9.3273	108a	-1.5192	1.8
97a	-8.6344	109a	-0.5595	8.96
99a	-7.5612	116a	0.5079	1.03
100a	-7.2641	117a	0.5882	1.65

120 singlet∆E (eV): 7.31Osc. strength : 1.69E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-10.3903	105a	-2.2647	2.65
93a	-9.5254	107a	-1.6199	1.2
94a	-9.4768	107a	-1.6199	8.26
94a	-9.4768	108a	-1.5192	21.37
100a	-7.2641	117a	0.5882	12.35
100a	-7.2641	118a	0.6912	5.55
100a	-7.2641	119a	0.7837	1.04
102a	-7.1027	121a	0.8329	6.58
103a	-6.9926	116a	0.5079	1.45
103a	-6.9926	121a	0.8329	2.8

121 singlet∆E (eV): 7.32Osc. strength : 2.39E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-9.5254	107a	-1.6199	11.15
93a	-9.5254	108a	-1.5192	18.38
94a	-9.4768	107a	-1.6199	11.57
94a	-9.4768	108a	-1.5192	19.88
97a	-8.6344	109a	-0.5595	3.77
98a	-8.4916	110a	-0.3405	3.7
100a	-7.2641	117a	0.5882	5.92
100a	-7.2641	118a	0.6912	1.75
102a	-7.1027	121a	0.8329	2.04
103a	-6.9926	121a	0.8329	1.41

122 singlet∆E (eV): 7.33Osc. strength : 1.06E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-9.5254	107a	-1.6199	1.88
93a	-9.5254	108a	-1.5192	5.89
98a	-8.4916	109a	-0.5595	1.72
98a	-8.4916	110a	-0.3405	62.53
98a	-8.4916	112a	-0.0722	2.87
98a	-8.4916	113a	0.1387	2.03
99a	-7.5612	115a	0.4012	2.41
99a	-7.5612	116a	0.5079	3.07
100a	-7.2641	117a	0.5882	2.15
100a	-7.2641	118a	0.6912	2.35

123 singlet∆E (eV): 7.35Osc. strength : 6.87E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-10.3903	105a	-2.2647	3.8
98a	-8.4916	110a	-0.3405	3.12
99a	-7.5612	113a	0.1387	1.29
99a	-7.5612	115a	0.4012	4.19
99a	-7.5612	116a	0.5079	1.97
100a	-7.2641	116a	0.5079	2.72
100a	-7.2641	117a	0.5882	7.04
100a	-7.2641	118a	0.6912	15.34
100a	-7.2641	120a	0.8213	2.32
100a	-7.2641	121a	0.8329	1.97

Warning: Σc²_i < 50 %

124 singlet∆E (eV): 7.36Osc. strength : 6.51E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-10.3903	105a	-2.2647	4.04
99a	-7.5612	116a	0.5079	3.2
100a	-7.2641	117a	0.5882	2.21
100a	-7.2641	118a	0.6912	1.45
101a	-7.1520	116a	0.5079	5.78
101a	-7.1520	117a	0.5882	8.82
101a	-7.1520	121a	0.8329	7.74
101a	-7.1520	122a	0.9535	35.11
101a	-7.1520	127a	1.4104	2.44
101a	-7.1520	129a	1.6230	1.49

125 singlet∆E (eV): 7.37Osc. strength : 3.91E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-10.5508	105a	-2.2647	2.66
90a	-10.5380	105a	-2.2647	2.82
91a	-10.3903	105a	-2.2647	47.97
91a	-10.3903	106a	-1.9039	1.09
92a	-10.1506	105a	-2.2647	1.04
92a	-10.1506	106a	-1.9039	3.62
94a	-9.4768	108a	-1.5192	1.07
98a	-8.4916	110a	-0.3405	1.89
99a	-7.5612	116a	0.5079	1.06
100a	-7.2641	118a	0.6912	1.45

126 singlet∆E (eV): 7.38Osc. strength : 1.74E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-10.5508	105a	-2.2647	1.43
90a	-10.5380	105a	-2.2647	1.03
91a	-10.3903	105a	-2.2647	12.72
92a	-10.1506	106a	-1.9039	3.15
101a	-7.1520	122a	0.9535	1.75
104a	-6.7130	122a	0.9535	1.63
104a	-6.7130	123a	1.0283	1.08
104a	-6.7130	124a	1.0739	1.52
104a	-6.7130	126a	1.3528	50.9
104a	-6.7130	127a	1.4104	10.65

127 singlet∆E (eV): 7.39Osc. strength : 2.09E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-8.6344	110a	-0.3405	2.11
98a	-8.4916	110a	-0.3405	1.05
99a	-7.5612	115a	0.4012	1.92
99a	-7.5612	116a	0.5079	6.55
99a	-7.5612	117a	0.5882	1.93
100a	-7.2641	117a	0.5882	2.02
100a	-7.2641	118a	0.6912	18.68
100a	-7.2641	120a	0.8213	1.73
100a	-7.2641	121a	0.8329	1.66
100a	-7.2641	122a	0.9535	14.85

128 singlet∆E (eV): 7.41Osc. strength : 3.91E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-7.5612	112a	-0.0722	1
99a	-7.5612	116a	0.5079	28.52
100a	-7.2641	116a	0.5079	2.31
100a	-7.2641	117a	0.5882	3.45
100a	-7.2641	119a	0.7837	4.51
100a	-7.2641	121a	0.8329	2.35
100a	-7.2641	122a	0.9535	16.03
103a	-6.9926	119a	0.7837	12.46
103a	-6.9926	125a	1.1385	10.21
103a	-6.9926	127a	1.4104	2.42

129 singlet∆E (eV): 7.43Osc. strength : 4.36E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-10.1506	106a	-1.9039	4.57
101a	-7.1520	122a	0.9535	1.02
102a	-7.1027	115a	0.4012	1.21
102a	-7.1027	117a	0.5882	11.54
102a	-7.1027	118a	0.6912	2.52
102a	-7.1027	119a	0.7837	3.6
102a	-7.1027	121a	0.8329	6.33
102a	-7.1027	122a	0.9535	41.43
102a	-7.1027	123a	1.0283	4.72
102a	-7.1027	125a	1.1385	9.34

130 singlet∆E (eV): 7.44Osc. strength : 1.25E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-10.3903	105a	-2.2647	6.9
92a	-10.1506	106a	-1.9039	72.28
97a	-8.6344	110a	-0.3405	4.43
102a	-7.1027	122a	0.9535	1.98

131 singlet∆E (eV): 7.44Osc. strength : 5.59E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-10.1506	106a	-1.9039	7.85
97a	-8.6344	110a	-0.3405	39.22
97a	-8.6344	112a	-0.0722	3.11
98a	-8.4916	110a	-0.3405	1.31
98a	-8.4916	112a	-0.0722	1.41
99a	-7.5612	116a	0.5079	9.92
100a	-7.2641	115a	0.4012	1.58
100a	-7.2641	116a	0.5079	3.18
100a	-7.2641	117a	0.5882	3.76
100a	-7.2641	119a	0.7837	2.44

132 singlet∆E (eV): 7.45Osc. strength : 3.43E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-8.6344	110a	-0.3405	30.19
97a	-8.6344	112a	-0.0722	2.16
99a	-7.5612	116a	0.5079	18.66
100a	-7.2641	117a	0.5882	3.57
100a	-7.2641	119a	0.7837	8.89
103a	-6.9926	119a	0.7837	18.2
103a	-6.9926	121a	0.8329	1.38
103a	-6.9926	122a	0.9535	1.29
103a	-6.9926	123a	1.0283	1.42
103a	-6.9926	124a	1.0739	1.24

133 singlet∆E (eV): 7.48Osc. strength : 9.75E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-8.6344	110a	-0.3405	1.36
99a	-7.5612	116a	0.5079	3.04
99a	-7.5612	117a	0.5882	1.29
99a	-7.5612	118a	0.6912	1.23
100a	-7.2641	116a	0.5079	6.3
100a	-7.2641	119a	0.7837	12.33
100a	-7.2641	121a	0.8329	3.01
100a	-7.2641	122a	0.9535	10.23
103a	-6.9926	119a	0.7837	7.3
103a	-6.9926	122a	0.9535	1.87

Warning: Σc²_i < 50 %

134 singlet∆E (eV): 7.50Osc. strength : 3.42E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-10.5508	105a	-2.2647	2
104a	-6.7130	126a	1.3528	16.76
104a	-6.7130	127a	1.4104	46.15
104a	-6.7130	129a	1.6230	12.17
104a	-6.7130	130a	1.6537	7.29
104a	-6.7130	131a	1.7605	4.31
104a	-6.7130	134a	1.9860	1.46

135 singlet∆E (eV): 7.50Osc. strength : 6.61E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-10.5508	105a	-2.2647	1.18
90a	-10.5380	105a	-2.2647	5.63
99a	-7.5612	115a	0.4012	2.5
99a	-7.5612	117a	0.5882	22.08
99a	-7.5612	118a	0.6912	3.75
99a	-7.5612	119a	0.7837	1.05
100a	-7.2641	122a	0.9535	5.82
102a	-7.1027	119a	0.7837	3.36
102a	-7.1027	123a	1.0283	1.08
103a	-6.9926	122a	0.9535	1.08

Warning: Σc²_i < 50 %

136 singlet∆E (eV): 7.51Osc. strength : 6.16E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-10.5508	105a	-2.2647	3.51
90a	-10.5380	105a	-2.2647	1.49
99a	-7.5612	117a	0.5882	1.6
100a	-7.2641	122a	0.9535	1.42
102a	-7.1027	116a	0.5079	1.53
102a	-7.1027	117a	0.5882	6.64
102a	-7.1027	118a	0.6912	2.47
102a	-7.1027	119a	0.7837	55.26
102a	-7.1027	121a	0.8329	1.64
102a	-7.1027	123a	1.0283	11.14

137 singlet∆E (eV): 7.52Osc. strength : 1.94E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-10.5508	105a	-2.2647	33.91
90a	-10.5380	105a	-2.2647	13.24
91a	-10.3903	106a	-1.9039	4.67
98a	-8.4916	111a	-0.1468	1.26
99a	-7.5612	115a	0.4012	1.46
99a	-7.5612	117a	0.5882	7.94
100a	-7.2641	121a	0.8329	1.37
101a	-7.1520	117a	0.5882	2.03
101a	-7.1520	118a	0.6912	1.51
101a	-7.1520	120a	0.8213	1.68

138 singlet∆E (eV): 7.53Osc. strength : 3.24E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-10.5508	105a	-2.2647	12.86
90a	-10.5380	105a	-2.2647	4.9
91a	-10.3903	106a	-1.9039	1.64
98a	-8.4916	111a	-0.1468	2.6
99a	-7.5612	118a	0.6912	1.46
100a	-7.2641	118a	0.6912	1.29
100a	-7.2641	122a	0.9535	1.05
101a	-7.1520	117a	0.5882	4.58
101a	-7.1520	118a	0.6912	3.97
101a	-7.1520	120a	0.8213	3.87

Warning: Σc²_i < 50 %

139 singlet∆E (eV): 7.53Osc. strength : 9.49E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-10.5508	105a	-2.2647	9.41
93a	-9.5254	111a	-0.1468	8.58
95a	-9.3273	111a	-0.1468	1.08
97a	-8.6344	111a	-0.1468	14.64
98a	-8.4916	111a	-0.1468	37.85
100a	-7.2641	121a	0.8329	1.21
101a	-7.1520	121a	0.8329	1.25
104a	-6.7130	128a	1.5661	11.36

140 singlet∆E (eV): 7.54Osc. strength : 1.76E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-10.5508	105a	-2.2647	7.75
90a	-10.5380	105a	-2.2647	7.23
91a	-10.3903	105a	-2.2647	1.48
97a	-8.6344	111a	-0.1468	1.42
98a	-8.4916	111a	-0.1468	3.29
100a	-7.2641	116a	0.5079	1.04
100a	-7.2641	117a	0.5882	4
100a	-7.2641	118a	0.6912	1.79
100a	-7.2641	119a	0.7837	1.66
100a	-7.2641	120a	0.8213	3.18

Warning: Σc²_i < 50 %

141 singlet∆E (eV): 7.55Osc. strength : 4.39E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-10.5380	105a	-2.2647	10.99
93a	-9.5254	111a	-0.1468	1.97
97a	-8.6344	111a	-0.1468	4.27
98a	-8.4916	111a	-0.1468	7.47
100a	-7.2641	121a	0.8329	1.6
102a	-7.1027	119a	0.7837	2.86
102a	-7.1027	122a	0.9535	1.1
102a	-7.1027	123a	1.0283	2.52
103a	-6.9926	124a	1.0739	1.59
104a	-6.7130	127a	1.4104	5.53

Warning: Σc²_i < 50 %

142 singlet∆E (eV): 7.55Osc. strength : 8.07E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-10.5508	105a	-2.2647	2.7
90a	-10.5380	105a	-2.2647	4
91a	-10.3903	105a	-2.2647	1.06
99a	-7.5612	115a	0.4012	1.24
99a	-7.5612	117a	0.5882	30.14
100a	-7.2641	117a	0.5882	3.96
100a	-7.2641	118a	0.6912	1.8
100a	-7.2641	119a	0.7837	1.88
100a	-7.2641	122a	0.9535	3.41
101a	-7.1520	121a	0.8329	7.37

143 singlet∆E (eV): 7.56Osc. strength : 3.60E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-10.5508	105a	-2.2647	4.1
90a	-10.5380	105a	-2.2647	7.01
99a	-7.5612	117a	0.5882	8.23
102a	-7.1027	118a	0.6912	2.04
102a	-7.1027	119a	0.7837	10.27
102a	-7.1027	122a	0.9535	5.52
102a	-7.1027	123a	1.0283	17.62
102a	-7.1027	127a	1.4104	2.74
103a	-6.9926	124a	1.0739	1.39
103a	-6.9926	125a	1.1385	1.06

144 singlet∆E (eV): 7.57Osc. strength : 3.11E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.8968	105a	-2.2647	1.13
89a	-10.5508	105a	-2.2647	3.82
90a	-10.5380	105a	-2.2647	21.73
90a	-10.5380	106a	-1.9039	1.99
91a	-10.3903	105a	-2.2647	1.63
100a	-7.2641	121a	0.8329	11.96
102a	-7.1027	118a	0.6912	1.45
102a	-7.1027	119a	0.7837	7.1
102a	-7.1027	122a	0.9535	4.02
102a	-7.1027	123a	1.0283	12.98

145 singlet∆E (eV): 7.59Osc. strength : 5.28E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-7.5612	116a	0.5079	1.61
99a	-7.5612	118a	0.6912	6.09
99a	-7.5612	120a	0.8213	3.19
100a	-7.2641	118a	0.6912	3.64
100a	-7.2641	119a	0.7837	2.03
100a	-7.2641	120a	0.8213	27.42
100a	-7.2641	121a	0.8329	1.79
100a	-7.2641	122a	0.9535	2.07
101a	-7.1520	120a	0.8213	10.67
101a	-7.1520	121a	0.8329	1.02

146 singlet∆E (eV): 7.60Osc. strength : 1.06E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-7.5612	118a	0.6912	1.89
100a	-7.2641	119a	0.7837	1.03
100a	-7.2641	120a	0.8213	2.03
100a	-7.2641	121a	0.8329	1.34
101a	-7.1520	116a	0.5079	1.48
101a	-7.1520	118a	0.6912	5.95
101a	-7.1520	120a	0.8213	63.82
101a	-7.1520	121a	0.8329	2.91
101a	-7.1520	123a	1.0283	1.68
103a	-6.9926	124a	1.0739	1.83

147 singlet∆E (eV): 7.61Osc. strength : 9.22E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-9.5254	109a	-0.5595	1.97
99a	-7.5612	116a	0.5079	1.04
99a	-7.5612	118a	0.6912	10.11
100a	-7.2641	118a	0.6912	3.14
100a	-7.2641	119a	0.7837	2.05
100a	-7.2641	120a	0.8213	29.04
100a	-7.2641	121a	0.8329	8.18
100a	-7.2641	122a	0.9535	1.57
100a	-7.2641	123a	1.0283	1.71
101a	-7.1520	120a	0.8213	1.51

148 singlet∆E (eV): 7.63Osc. strength : 2.62E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-8.4916	112a	-0.0722	1.51
99a	-7.5612	116a	0.5079	1.13
99a	-7.5612	118a	0.6912	13
99a	-7.5612	120a	0.8213	3.71
99a	-7.5612	121a	0.8329	1.66
100a	-7.2641	119a	0.7837	1.39
100a	-7.2641	122a	0.9535	1.49
100a	-7.2641	123a	1.0283	2.04
103a	-6.9926	125a	1.1385	5.29
103a	-6.9926	127a	1.4104	1.67

Warning: Σc²_i < 50 %

149 singlet∆E (eV): 7.63Osc. strength : 4.86E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-10.3903	106a	-1.9039	1.1
93a	-9.5254	109a	-0.5595	6.94
94a	-9.4768	109a	-0.5595	1.73
97a	-8.6344	109a	-0.5595	1.11
98a	-8.4916	112a	-0.0722	3.97
99a	-7.5612	116a	0.5079	1.47
99a	-7.5612	118a	0.6912	12.28
99a	-7.5612	120a	0.8213	3.39
99a	-7.5612	121a	0.8329	2.71
100a	-7.2641	121a	0.8329	1.18

Warning: Σc²_i < 50 %

150 singlet∆E (eV): 7.64Osc. strength : 1.03E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-9.5254	109a	-0.5595	6.47
100a	-7.2641	121a	0.8329	1.5
100a	-7.2641	122a	0.9535	1.35
101a	-7.1520	115a	0.4012	1.38
101a	-7.1520	116a	0.5079	3.47
101a	-7.1520	118a	0.6912	1.7
101a	-7.1520	119a	0.7837	3.3
101a	-7.1520	120a	0.8213	5.86
101a	-7.1520	121a	0.8329	1.81
101a	-7.1520	123a	1.0283	46.37

151 singlet∆E (eV): 7.64Osc. strength : 7.31E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-10.3903	106a	-1.9039	4.11
91a	-10.3903	109a	-0.5595	1.1
92a	-10.1506	108a	-1.5192	1.02
92a	-10.1506	109a	-0.5595	2.67
93a	-9.5254	108a	-1.5192	1.84
93a	-9.5254	109a	-0.5595	35.36
93a	-9.5254	110a	-0.3405	1.28
94a	-9.4768	109a	-0.5595	1.05
95a	-9.3273	109a	-0.5595	4.11
97a	-8.6344	109a	-0.5595	2.56

152 singlet∆E (eV): 7.65Osc. strength : 2.22E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-10.5380	105a	-2.2647	1.09
93a	-9.5254	109a	-0.5595	2.32
99a	-7.5612	118a	0.6912	1.56
99a	-7.5612	121a	0.8329	4.53
100a	-7.2641	116a	0.5079	1.38
100a	-7.2641	119a	0.7837	3.56
100a	-7.2641	121a	0.8329	8.01
100a	-7.2641	123a	1.0283	31.8
100a	-7.2641	125a	1.1385	2.67
100a	-7.2641	128a	1.5661	1.42

153 singlet∆E (eV): 7.67Osc. strength : 6.31E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-8.6344	111a	-0.1468	1.28
98a	-8.4916	111a	-0.1468	2.31
104a	-6.7130	127a	1.4104	16.66
104a	-6.7130	128a	1.5661	2.65
104a	-6.7130	129a	1.6230	54.21
104a	-6.7130	131a	1.7605	5.11
104a	-6.7130	132a	1.8206	2.61
104a	-6.7130	134a	1.9860	3.39

154 singlet∆E (eV): 7.68Osc. strength : 2.74E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-10.3903	106a	-1.9039	2.81
93a	-9.5254	109a	-0.5595	1.18
97a	-8.6344	111a	-0.1468	4.66
98a	-8.4916	111a	-0.1468	2.41
98a	-8.4916	112a	-0.0722	3.59
99a	-7.5612	118a	0.6912	1.18
101a	-7.1520	116a	0.5079	1.74
101a	-7.1520	117a	0.5882	2.2
101a	-7.1520	118a	0.6912	2.75
101a	-7.1520	119a	0.7837	1.07

Warning: Σc²_i < 50 %

155 singlet∆E (eV): 7.68Osc. strength : 9.37E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-10.5380	106a	-1.9039	1.84
92a	-10.1506	107a	-1.6199	1.19
93a	-9.5254	109a	-0.5595	3.27
93a	-9.5254	111a	-0.1468	1.16
95a	-9.3273	109a	-0.5595	1.72
97a	-8.6344	111a	-0.1468	29.07
97a	-8.6344	112a	-0.0722	2.23
98a	-8.4916	111a	-0.1468	16.28
98a	-8.4916	112a	-0.0722	1.12
99a	-7.5612	118a	0.6912	6.97

156 singlet∆E (eV): 7.69Osc. strength : 3.36E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-10.5508	105a	-2.2647	3.01
89a	-10.5508	106a	-1.9039	1.44
91a	-10.3903	106a	-1.9039	34.47
97a	-8.6344	111a	-0.1468	2.99
98a	-8.4916	111a	-0.1468	2.47
98a	-8.4916	112a	-0.0722	13.45
99a	-7.5612	118a	0.6912	3.33
102a	-7.1027	122a	0.9535	1.06
102a	-7.1027	123a	1.0283	3.84
102a	-7.1027	124a	1.0739	10.42

157 singlet∆E (eV): 7.70Osc. strength : 3.66E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-10.3903	106a	-1.9039	1.1
98a	-8.4916	112a	-0.0722	10.51
99a	-7.5612	121a	0.8329	4.68
101a	-7.1520	124a	1.0739	10.36
102a	-7.1027	122a	0.9535	2.15
102a	-7.1027	123a	1.0283	11.31
102a	-7.1027	124a	1.0739	37.55
102a	-7.1027	125a	1.1385	1.81
102a	-7.1027	126a	1.3528	1.52
103a	-6.9926	126a	1.3528	1.05

158 singlet∆E (eV): 7.70Osc. strength : 9.54E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-10.3903	106a	-1.9039	10.35
98a	-8.4916	112a	-0.0722	8.74
99a	-7.5612	117a	0.5882	1.8
99a	-7.5612	120a	0.8213	1.96
99a	-7.5612	121a	0.8329	28.39
100a	-7.2641	123a	1.0283	1.54
101a	-7.1520	124a	1.0739	3.13
102a	-7.1027	124a	1.0739	6.73
103a	-6.9926	126a	1.3528	10.04
104a	-6.7130	131a	1.7605	1.22

159 singlet∆E (eV): 7.71Osc. strength : 1.32E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-10.5508	105a	-2.2647	1.28
89a	-10.5508	106a	-1.9039	1.47
91a	-10.3903	106a	-1.9039	14.39
97a	-8.6344	111a	-0.1468	5.54
98a	-8.4916	110a	-0.3405	1.21
98a	-8.4916	111a	-0.1468	3.01
98a	-8.4916	112a	-0.0722	22.83
98a	-8.4916	114a	0.1660	1.86
99a	-7.5612	117a	0.5882	1.01
99a	-7.5612	118a	0.6912	5.58

160 singlet∆E (eV): 7.72Osc. strength : 1.01E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-8.4916	112a	-0.0722	2.19
99a	-7.5612	121a	0.8329	1.01
100a	-7.2641	120a	0.8213	1.65
100a	-7.2641	122a	0.9535	2.17
100a	-7.2641	123a	1.0283	2.53
100a	-7.2641	124a	1.0739	1.19
102a	-7.1027	118a	0.6912	1.29
102a	-7.1027	121a	0.8329	2.58
102a	-7.1027	122a	0.9535	2.02
102a	-7.1027	124a	1.0739	6.72

Warning: Σc²_i < 50 %

161 singlet∆E (eV): 7.73Osc. strength : 9.98E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-10.3903	106a	-1.9039	1.96
98a	-8.4916	112a	-0.0722	1.41
99a	-7.5612	121a	0.8329	1.05
99a	-7.5612	123a	1.0283	1.2
100a	-7.2641	120a	0.8213	1.65
100a	-7.2641	122a	0.9535	2.61
100a	-7.2641	123a	1.0283	4.53
100a	-7.2641	124a	1.0739	6.4
102a	-7.1027	118a	0.6912	1.15
102a	-7.1027	121a	0.8329	2.35

Warning: Σc²_i < 50 %

162 singlet∆E (eV): 7.74Osc. strength : 3.29E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-10.3903	106a	-1.9039	1.53
92a	-10.1506	107a	-1.6199	1.23
99a	-7.5612	118a	0.6912	1.31
99a	-7.5612	121a	0.8329	4.04
100a	-7.2641	124a	1.0739	4.49
101a	-7.1520	125a	1.1385	1.26
102a	-7.1027	125a	1.1385	2.28
103a	-6.9926	126a	1.3528	1.16
103a	-6.9926	130a	1.6537	1.08
104a	-6.7130	128a	1.5661	1.08

Warning: Σc²_i < 50 %

163 singlet∆E (eV): 7.74Osc. strength : 2.07E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-10.5380	107a	-1.6199	1.17
92a	-10.1506	107a	-1.6199	2.01
97a	-8.6344	111a	-0.1468	1.17
98a	-8.4916	112a	-0.0722	2.31
100a	-7.2641	123a	1.0283	2.36
100a	-7.2641	124a	1.0739	23.99
101a	-7.1520	121a	0.8329	1.26
101a	-7.1520	124a	1.0739	1.46
101a	-7.1520	125a	1.1385	2.51
101a	-7.1520	126a	1.3528	1.33

Warning: Σc²_i < 50 %

164 singlet∆E (eV): 7.76Osc. strength : 7.99E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-10.5380	106a	-1.9039	10.6
90a	-10.5380	107a	-1.6199	2.57
91a	-10.3903	107a	-1.6199	2.48
92a	-10.1506	107a	-1.6199	8.22
97a	-8.6344	111a	-0.1468	1.32
99a	-7.5612	121a	0.8329	1.55
100a	-7.2641	123a	1.0283	1.82
100a	-7.2641	124a	1.0739	1.61
101a	-7.1520	119a	0.7837	1.48
101a	-7.1520	121a	0.8329	5.62

Warning: Σc²_i < 50 %

165 singlet∆E (eV): 7.79Osc. strength : 2.20E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.8968	105a	-2.2647	1.61
90a	-10.5380	106a	-1.9039	28.54
91a	-10.3903	107a	-1.6199	2.15
92a	-10.1506	107a	-1.6199	6.26
99a	-7.5612	121a	0.8329	1.95
100a	-7.2641	121a	0.8329	1.03
100a	-7.2641	124a	1.0739	3.35
100a	-7.2641	125a	1.1385	2.22
100a	-7.2641	129a	1.6230	1.62
101a	-7.1520	121a	0.8329	1.75

166 singlet∆E (eV): 7.79Osc. strength : 8.97E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-10.1506	107a	-1.6199	1.1
97a	-8.6344	112a	-0.0722	1.08
99a	-7.5612	114a	0.1660	1.02
99a	-7.5612	115a	0.4012	1.3
99a	-7.5612	118a	0.6912	2.52
99a	-7.5612	119a	0.7837	13.88
99a	-7.5612	120a	0.8213	6.74
99a	-7.5612	122a	0.9535	17.43
99a	-7.5612	123a	1.0283	6.26
99a	-7.5612	125a	1.1385	3.77

167 singlet∆E (eV): 7.81Osc. strength : 2.65E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-7.5612	119a	0.7837	3.35
99a	-7.5612	120a	0.8213	1.45
99a	-7.5612	122a	0.9535	2.27
102a	-7.1027	122a	0.9535	5.94
102a	-7.1027	123a	1.0283	2.87
102a	-7.1027	124a	1.0739	1.46
102a	-7.1027	125a	1.1385	3.54
102a	-7.1027	126a	1.3528	19.11
102a	-7.1027	127a	1.4104	34.04
102a	-7.1027	128a	1.5661	1.18

168 singlet∆E (eV): 7.81Osc. strength : 1.94E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.8968	105a	-2.2647	3.85
90a	-10.5380	106a	-1.9039	13.28
91a	-10.3903	108a	-1.5192	1.88
92a	-10.1506	107a	-1.6199	7.07
92a	-10.1506	108a	-1.5192	2.84
97a	-8.6344	110a	-0.3405	1.29
97a	-8.6344	112a	-0.0722	6.88
99a	-7.5612	119a	0.7837	1.69
99a	-7.5612	120a	0.8213	1.33
99a	-7.5612	122a	0.9535	3.31

Warning: Σc²_i < 50 %

169 singlet∆E (eV): 7.82Osc. strength : 7.78E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-10.1506	107a	-1.6199	3.37
99a	-7.5612	119a	0.7837	2.29
99a	-7.5612	123a	1.0283	4.51
99a	-7.5612	124a	1.0739	3.84
99a	-7.5612	126a	1.3528	1.04
100a	-7.2641	122a	0.9535	1.34
100a	-7.2641	123a	1.0283	12.89
100a	-7.2641	124a	1.0739	21.83
100a	-7.2641	127a	1.4104	1.07
101a	-7.1520	125a	1.1385	1.1

170 singlet∆E (eV): 7.83Osc. strength : 2.40E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-10.5508	106a	-1.9039	15.17
90a	-10.5380	106a	-1.9039	6.75
90a	-10.5380	107a	-1.6199	1.96
91a	-10.3903	108a	-1.5192	6.6
92a	-10.1506	107a	-1.6199	1.02
92a	-10.1506	108a	-1.5192	9.94
92a	-10.1506	109a	-0.5595	3.22
95a	-9.3273	109a	-0.5595	3.89
99a	-7.5612	119a	0.7837	3.26
100a	-7.2641	122a	0.9535	1.62

171 singlet∆E (eV): 7.83Osc. strength : 2.64E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-10.5380	106a	-1.9039	9.19
92a	-10.1506	107a	-1.6199	34.24
92a	-10.1506	108a	-1.5192	2.15
92a	-10.1506	109a	-0.5595	2.16
95a	-9.3273	109a	-0.5595	4.19
96a	-9.2580	109a	-0.5595	1.13
97a	-8.6344	112a	-0.0722	5.11
99a	-7.5612	122a	0.9535	1.27
100a	-7.2641	125a	1.1385	8.91
100a	-7.2641	127a	1.4104	1.97

172 singlet∆E (eV): 7.85Osc. strength : 3.85E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.8968	105a	-2.2647	1.38
89a	-10.5508	106a	-1.9039	27.44
92a	-10.1506	107a	-1.6199	2.81
96a	-9.2580	109a	-0.5595	2.87
97a	-8.6344	112a	-0.0722	2.85
99a	-7.5612	119a	0.7837	3.28
99a	-7.5612	125a	1.1385	1
100a	-7.2641	122a	0.9535	1.16
100a	-7.2641	125a	1.1385	4.1
103a	-6.9926	126a	1.3528	1.71

Warning: Σc²_i < 50 %

173 singlet∆E (eV): 7.85Osc. strength : 1.07E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-10.5508	106a	-1.9039	8.07
92a	-10.1506	108a	-1.5192	3.05
92a	-10.1506	109a	-0.5595	3.15
94a	-9.4768	109a	-0.5595	3.77
95a	-9.3273	109a	-0.5595	3.6
96a	-9.2580	109a	-0.5595	4.69
97a	-8.6344	112a	-0.0722	2.44
103a	-6.9926	128a	1.5661	2.33
103a	-6.9926	130a	1.6537	3.81
104a	-6.7130	131a	1.7605	1.48

Warning: Σc²_i < 50 %

174 singlet∆E (eV): 7.87Osc. strength : 1.01E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.8968	105a	-2.2647	23.73
89a	-10.5508	106a	-1.9039	3.69
90a	-10.5380	106a	-1.9039	1.29
95a	-9.3273	109a	-0.5595	2.73
96a	-9.2580	109a	-0.5595	3.11
97a	-8.6344	110a	-0.3405	2.96
97a	-8.6344	111a	-0.1468	1.67
97a	-8.6344	112a	-0.0722	26.06
98a	-8.4916	112a	-0.0722	1.6
100a	-7.2641	125a	1.1385	2.07

175 singlet∆E (eV): 7.87Osc. strength : 4.59E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.8968	105a	-2.2647	2.53
89a	-10.5508	106a	-1.9039	25.4
91a	-10.3903	106a	-1.9039	2.19
92a	-10.1506	107a	-1.6199	8.11
92a	-10.1506	108a	-1.5192	4.44
92a	-10.1506	109a	-0.5595	5.18
94a	-9.4768	109a	-0.5595	2.08
95a	-9.3273	109a	-0.5595	18.09
96a	-9.2580	109a	-0.5595	3.07
97a	-8.6344	112a	-0.0722	3.38

176 singlet∆E (eV): 7.87Osc. strength : 1.10E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.8968	105a	-2.2647	31.22
90a	-10.5380	106a	-1.9039	2.4
91a	-10.3903	108a	-1.5192	2.32
92a	-10.1506	107a	-1.6199	2.28
92a	-10.1506	109a	-0.5595	1.11
95a	-9.3273	109a	-0.5595	6
96a	-9.2580	109a	-0.5595	1.89
97a	-8.6344	112a	-0.0722	11.83
99a	-7.5612	123a	1.0283	4.36
99a	-7.5612	124a	1.0739	2.83

177 singlet∆E (eV): 7.88Osc. strength : 2.96E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.8968	105a	-2.2647	9.85
90a	-10.5380	106a	-1.9039	1.29
97a	-8.6344	112a	-0.0722	7.32
99a	-7.5612	119a	0.7837	1.34
99a	-7.5612	121a	0.8329	2.6
99a	-7.5612	122a	0.9535	7.77
99a	-7.5612	123a	1.0283	27.56
99a	-7.5612	124a	1.0739	13.9
99a	-7.5612	125a	1.1385	1.69
100a	-7.2641	124a	1.0739	3.49

178 singlet∆E (eV): 7.89Osc. strength : 6.56E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-7.5612	120a	0.8213	2.48
102a	-7.1027	121a	0.8329	3.14
102a	-7.1027	122a	0.9535	4
102a	-7.1027	123a	1.0283	1.35
102a	-7.1027	125a	1.1385	1.05
102a	-7.1027	126a	1.3528	7.22
102a	-7.1027	127a	1.4104	6.77
102a	-7.1027	128a	1.5661	9.29
102a	-7.1027	129a	1.6230	16.07
102a	-7.1027	130a	1.6537	15.01

179 singlet∆E (eV): 7.89Osc. strength : 2.39E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.8968	105a	-2.2647	2.6
92a	-10.1506	107a	-1.6199	1.09
95a	-9.3273	109a	-0.5595	1.8
99a	-7.5612	117a	0.5882	2.25
99a	-7.5612	118a	0.6912	1.3
99a	-7.5612	119a	0.7837	20.29
99a	-7.5612	120a	0.8213	31.24
99a	-7.5612	121a	0.8329	3.6
99a	-7.5612	125a	1.1385	3.36
102a	-7.1027	129a	1.6230	1.74

180 singlet∆E (eV): 7.90Osc. strength : 9.20E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.8968	105a	-2.2647	1.92
90a	-10.5380	106a	-1.9039	1.5
90a	-10.5380	107a	-1.6199	2.02
92a	-10.1506	107a	-1.6199	3.82
98a	-8.4916	113a	0.1387	7.52
98a	-8.4916	115a	0.4012	1.26
99a	-7.5612	119a	0.7837	6.4
99a	-7.5612	123a	1.0283	3.06
100a	-7.2641	127a	1.4104	2.26
101a	-7.1520	123a	1.0283	5.02

Warning: Σc²_i < 50 %

181 singlet∆E (eV): 7.91Osc. strength : 1.74E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-9.3273	109a	-0.5595	2.2
96a	-9.2580	109a	-0.5595	1.44
99a	-7.5612	120a	0.8213	2.91
99a	-7.5612	121a	0.8329	1.75
103a	-6.9926	130a	1.6537	1.36
104a	-6.7130	129a	1.6230	2.7
104a	-6.7130	131a	1.7605	10.98
104a	-6.7130	132a	1.8206	11.89
104a	-6.7130	133a	1.8477	44.08
104a	-6.7130	135a	2.0512	1.07

182 singlet∆E (eV): 7.91Osc. strength : 1.33E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.8968	105a	-2.2647	4.35
90a	-10.5380	107a	-1.6199	1.98
92a	-10.1506	107a	-1.6199	2.69
92a	-10.1506	108a	-1.5192	1.18
97a	-8.6344	112a	-0.0722	1.66
98a	-8.4916	113a	0.1387	6.85
99a	-7.5612	119a	0.7837	7.39
99a	-7.5612	122a	0.9535	2.07
101a	-7.1520	122a	0.9535	1.05
101a	-7.1520	123a	1.0283	4.33

Warning: Σc²_i < 50 %

183 singlet∆E (eV): 7.92Osc. strength : 1.70E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-10.1506	107a	-1.6199	1.13
92a	-10.1506	108a	-1.5192	18.71
92a	-10.1506	109a	-0.5595	4.48
93a	-9.5254	109a	-0.5595	2.73
94a	-9.4768	109a	-0.5595	1.56
95a	-9.3273	109a	-0.5595	6.67
96a	-9.2580	109a	-0.5595	16.73
98a	-8.4916	113a	0.1387	12.81
98a	-8.4916	115a	0.4012	1.97
102a	-7.1027	126a	1.3528	2.28

184 singlet∆E (eV): 7.92Osc. strength : 2.70E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-10.5380	107a	-1.6199	1.69
92a	-10.1506	108a	-1.5192	3.91
92a	-10.1506	109a	-0.5595	1.88
93a	-9.5254	109a	-0.5595	1.19
93a	-9.5254	111a	-0.1468	2.18
95a	-9.3273	109a	-0.5595	1.78
96a	-9.2580	109a	-0.5595	5.94
97a	-8.6344	114a	0.1660	1.16
98a	-8.4916	113a	0.1387	27.63
98a	-8.4916	115a	0.4012	2.82

185 singlet∆E (eV): 7.93Osc. strength : 2.36E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-10.5380	107a	-1.6199	1.33
98a	-8.4916	113a	0.1387	3.35
99a	-7.5612	118a	0.6912	3.35
99a	-7.5612	119a	0.7837	5.91
99a	-7.5612	120a	0.8213	7.26
99a	-7.5612	122a	0.9535	17.12
100a	-7.2641	125a	1.1385	1.03
100a	-7.2641	129a	1.6230	1.24
101a	-7.1520	122a	0.9535	4.59
101a	-7.1520	123a	1.0283	1.25

Warning: Σc²_i < 50 %

186 singlet∆E (eV): 7.95Osc. strength : 2.08E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-9.3273	109a	-0.5595	2.33
96a	-9.2580	109a	-0.5595	3.26
96a	-9.2580	110a	-0.3405	1.35
99a	-7.5612	118a	0.6912	2.96
99a	-7.5612	119a	0.7837	3.57
99a	-7.5612	120a	0.8213	4.41
99a	-7.5612	122a	0.9535	19.39
100a	-7.2641	126a	1.3528	1.08
101a	-7.1520	122a	0.9535	3.77
101a	-7.1520	124a	1.0739	1.14

Warning: Σc²_i < 50 %

187 singlet∆E (eV): 7.97Osc. strength : 1.19E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-10.5508	106a	-1.9039	1.74
92a	-10.1506	108a	-1.5192	5.48
93a	-9.5254	109a	-0.5595	3.13
93a	-9.5254	111a	-0.1468	3.9
95a	-9.3273	109a	-0.5595	15.39
96a	-9.2580	109a	-0.5595	25.35
96a	-9.2580	110a	-0.3405	11.47
96a	-9.2580	113a	0.1387	2.16
97a	-8.6344	111a	-0.1468	1.49
99a	-7.5612	119a	0.7837	1.73

188 singlet∆E (eV): 7.97Osc. strength : 5.51E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-9.3273	109a	-0.5595	1.47
96a	-9.2580	109a	-0.5595	4.86
97a	-8.6344	112a	-0.0722	3.09
97a	-8.6344	113a	0.1387	10.98
97a	-8.6344	114a	0.1660	9.7
97a	-8.6344	115a	0.4012	1.48
98a	-8.4916	112a	-0.0722	1.09
98a	-8.4916	113a	0.1387	3.44
98a	-8.4916	114a	0.1660	20.46
99a	-7.5612	119a	0.7837	1.18

189 singlet∆E (eV): 7.98Osc. strength : 5.34E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-10.5380	107a	-1.6199	2.75
91a	-10.3903	107a	-1.6199	1.4
93a	-9.5254	109a	-0.5595	1.64
93a	-9.5254	111a	-0.1468	4.63
95a	-9.3273	109a	-0.5595	2.25
96a	-9.2580	109a	-0.5595	1.93
97a	-8.6344	111a	-0.1468	1.14
97a	-8.6344	112a	-0.0722	1.17
98a	-8.4916	112a	-0.0722	2.05
98a	-8.4916	114a	0.1660	15.02

Warning: Σc²_i < 50 %

190 singlet∆E (eV): 7.98Osc. strength : 5.43E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-10.3903	107a	-1.6199	1.64
91a	-10.3903	108a	-1.5192	1.49
99a	-7.5612	120a	0.8213	1.15
99a	-7.5612	123a	1.0283	4.46
99a	-7.5612	124a	1.0739	4.22
100a	-7.2641	126a	1.3528	6.07
100a	-7.2641	127a	1.4104	3.63
102a	-7.1027	124a	1.0739	2.72
102a	-7.1027	125a	1.1385	2.2
102a	-7.1027	126a	1.3528	31.86

191 singlet∆E (eV): 7.99Osc. strength : 2.67E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-9.5254	111a	-0.1468	19.2
95a	-9.3273	111a	-0.1468	2.51
97a	-8.6344	111a	-0.1468	4.71
97a	-8.6344	113a	0.1387	2.1
97a	-8.6344	114a	0.1660	3.92
98a	-8.4916	111a	-0.1468	2.3
98a	-8.4916	112a	-0.0722	1.84
98a	-8.4916	113a	0.1387	5.47
98a	-8.4916	114a	0.1660	5.02
99a	-7.5612	123a	1.0283	7.2

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

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-10.5380	107a	-1.6199	2.51
92a	-10.1506	108a	-1.5192	1.01
93a	-9.5254	110a	-0.3405	1.19
93a	-9.5254	111a	-0.1468	15.63
95a	-9.3273	111a	-0.1468	1.84
97a	-8.6344	111a	-0.1468	2.9
98a	-8.4916	111a	-0.1468	2.23
98a	-8.4916	113a	0.1387	1.88
98a	-8.4916	114a	0.1660	5.25
99a	-7.5612	125a	1.1385	1.09

Warning: Σc²_i < 50 %

193 singlet∆E (eV): 8.00Osc. strength : 5.97E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-10.3903	107a	-1.6199	3.84
91a	-10.3903	108a	-1.5192	5.28
92a	-10.1506	109a	-0.5595	1.01
93a	-9.5254	111a	-0.1468	5.66
97a	-8.6344	111a	-0.1468	1.91
97a	-8.6344	113a	0.1387	15.43
97a	-8.6344	114a	0.1660	14.25
98a	-8.4916	114a	0.1660	2.47
99a	-7.5612	125a	1.1385	3.01
100a	-7.2641	126a	1.3528	5.87

194 singlet∆E (eV): 8.02Osc. strength : 3.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-10.3903	107a	-1.6199	2.03
91a	-10.3903	108a	-1.5192	2.3
97a	-8.6344	113a	0.1387	2.77
97a	-8.6344	114a	0.1660	1.8
98a	-8.4916	114a	0.1660	5.8
99a	-7.5612	123a	1.0283	3.27
99a	-7.5612	124a	1.0739	8.75
99a	-7.5612	125a	1.1385	2.67
100a	-7.2641	126a	1.3528	4.12
101a	-7.1520	124a	1.0739	1.09

Warning: Σc²_i < 50 %

195 singlet∆E (eV): 8.02Osc. strength : 1.52E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.8968	106a	-1.9039	1.51
90a	-10.5380	106a	-1.9039	2.25
90a	-10.5380	107a	-1.6199	1.58
91a	-10.3903	107a	-1.6199	12.19
91a	-10.3903	108a	-1.5192	1.1
92a	-10.1506	107a	-1.6199	1.21
94a	-9.4768	109a	-0.5595	4.16
95a	-9.3273	109a	-0.5595	1.02
97a	-8.6344	113a	0.1387	3.23
97a	-8.6344	114a	0.1660	4.68

Warning: Σc²_i < 50 %

196 singlet∆E (eV): 8.02Osc. strength : 8.86E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-10.5380	107a	-1.6199	6.7
91a	-10.3903	108a	-1.5192	4.43
92a	-10.1506	109a	-0.5595	1.29
97a	-8.6344	113a	0.1387	3.8
97a	-8.6344	114a	0.1660	3.3
98a	-8.4916	114a	0.1660	9.18
99a	-7.5612	123a	1.0283	1.14
100a	-7.2641	125a	1.1385	2.21
100a	-7.2641	127a	1.4104	1.68
100a	-7.2641	130a	1.6537	4.27

Warning: Σc²_i < 50 %

197 singlet∆E (eV): 8.03Osc. strength : 1.10E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-8.4916	114a	0.1660	4.01
101a	-7.1520	126a	1.3528	2.18
103a	-6.9926	128a	1.5661	1.65
104a	-6.7130	129a	1.6230	3.19
104a	-6.7130	131a	1.7605	3.88
104a	-6.7130	132a	1.8206	5.88
104a	-6.7130	133a	1.8477	1.47
104a	-6.7130	134a	1.9860	57.28
104a	-6.7130	135a	2.0512	3.56

198 singlet∆E (eV): 8.03Osc. strength : 1.60E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-10.3903	107a	-1.6199	3.31
99a	-7.5612	122a	0.9535	1.41
100a	-7.2641	126a	1.3528	2.6
100a	-7.2641	129a	1.6230	1.66
100a	-7.2641	130a	1.6537	1.32
101a	-7.1520	122a	0.9535	2.17
101a	-7.1520	126a	1.3528	20.26
101a	-7.1520	127a	1.4104	5.8
101a	-7.1520	128a	1.5661	9.44
101a	-7.1520	129a	1.6230	5.27

199 singlet∆E (eV): 8.04Osc. strength : 1.13E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-10.1506	108a	-1.5192	7.97
93a	-9.5254	109a	-0.5595	1.25
94a	-9.4768	109a	-0.5595	24.1
99a	-7.5612	111a	-0.1468	1.54
99a	-7.5612	119a	0.7837	1.31
99a	-7.5612	121a	0.8329	1.21
99a	-7.5612	125a	1.1385	9.62
100a	-7.2641	126a	1.3528	1.75
100a	-7.2641	127a	1.4104	1.28
101a	-7.1520	126a	1.3528	4.61

200 singlet∆E (eV): 8.05Osc. strength : 1.44E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-10.3903	107a	-1.6199	7.94
92a	-10.1506	108a	-1.5192	2.22
94a	-9.4768	109a	-0.5595	5.43
98a	-8.4916	114a	0.1660	2.46
99a	-7.5612	124a	1.0739	2.39
99a	-7.5612	125a	1.1385	1.43
100a	-7.2641	126a	1.3528	5.56
100a	-7.2641	127a	1.4104	1.42
100a	-7.2641	129a	1.6230	2.32
101a	-7.1520	126a	1.3528	1.47

Warning: Σc²_i < 50 %

Final results


Total Energy	-1969.47504995	Eh
Final Single Point Energy	-1969.40357456
CPCM Dielectric	-0.37481221	Eh
Nuclear Repulsion	2962.64016996	Eh

Report data

This HTML file

Title:	/Principal_dataset/3f 3f-f-cation_water__TDDFT
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328775
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C16H18N6O3S2
Calculation type:	Single point
Method:	TDDFT ( PBE0 )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

TDHF / TDDFT

Dominant contributions

SINGLET

Final results