WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit
Stoichiometry	C₇H₈O
Symmetry	CS
Basis	6-311+G(2d,p)
RB3LYP Energy	-346.872469092 Hartree
Dipole Moment	1.3108 Debye
Server	batch (202855)
CPU time	339.5 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	4.8434776	0.16156102233
b	1.5507405	0.05172713518
c	1.2597292	0.04202004308

Partial Charges

Atom	Symbol	Charge
1	C	-0.051494
2	C	0.114125
3	O	-0.404360
4	C	-0.154705
5	C	-0.051494
6	C	-0.057878
7	C	-0.128593
8	C	-0.057878
9	H	0.090678
10	H	0.084201
11	H	0.082846
12	H	0.084201
13	H	0.090678
14	H	0.125031
15	H	0.117320
16	H	0.117320

Molecular Orbitals

Display Range		- / 264
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.14058 Hartree
2	-	2	-10.22954 Hartree
3	-	2	-10.22089 Hartree
4	-	2	-10.17948 Hartree
5	-	2	-10.17945 Hartree
6	-	2	-10.17566 Hartree
7	-	2	-10.17566 Hartree
8	-	2	-10.17522 Hartree
9	-	2	-1.05540 Hartree
10	-	2	-0.86007 Hartree
11	-	2	-0.75609 Hartree
12	-	2	-0.75578 Hartree
13	-	2	-0.69270 Hartree
14	-	2	-0.61893 Hartree
15	-	2	-0.59723 Hartree
16	-	2	-0.53493 Hartree
17	-	2	-0.49172 Hartree
18	-	2	-0.48191 Hartree
19	-	2	-0.46429 Hartree
20	-	2	-0.44809 Hartree
21	-	2	-0.43760 Hartree
22	-	2	-0.42860 Hartree
23	-	2	-0.38372 Hartree
24	-	2	-0.36981 Hartree
25	-	2	-0.36036 Hartree
26	-	2	-0.34599 Hartree
27	-	2	-0.28058 Hartree
28	-	2	-0.26201 Hartree
29	-	2	-0.24988 Hartree
30	-	0	-0.01936 Hartree
31	-	0	-0.01414 Hartree
32	-	0	0.00280 Hartree
33	-	0	0.01625 Hartree
34	-	0	0.02202 Hartree
35	-	0	0.03416 Hartree
36	-	0	0.04255 Hartree
37	-	0	0.04494 Hartree
38	-	0	0.04762 Hartree
39	-	0	0.06181 Hartree
40	-	0	0.07250 Hartree
41	-	0	0.07494 Hartree
42	-	0	0.08791 Hartree
43	-	0	0.08990 Hartree
44	-	0	0.10862 Hartree
45	-	0	0.12061 Hartree
46	-	0	0.12253 Hartree
47	-	0	0.12352 Hartree
48	-	0	0.12789 Hartree
49	-	0	0.14357 Hartree
50	-	0	0.14548 Hartree
51	-	0	0.15093 Hartree
52	-	0	0.15999 Hartree
53	-	0	0.16001 Hartree
54	-	0	0.17175 Hartree
55	-	0	0.17543 Hartree
56	-	0	0.17666 Hartree
57	-	0	0.19804 Hartree
58	-	0	0.20003 Hartree
59	-	0	0.20107 Hartree
60	-	0	0.20548 Hartree
61	-	0	0.20681 Hartree
62	-	0	0.21682 Hartree
63	-	0	0.22338 Hartree
64	-	0	0.22882 Hartree
65	-	0	0.23370 Hartree
66	-	0	0.23998 Hartree
67	-	0	0.24119 Hartree
68	-	0	0.26197 Hartree
69	-	0	0.26303 Hartree
70	-	0	0.27522 Hartree
71	-	0	0.30095 Hartree
72	-	0	0.31764 Hartree
73	-	0	0.33118 Hartree
74	-	0	0.33943 Hartree
75	-	0	0.33963 Hartree
76	-	0	0.35285 Hartree
77	-	0	0.36417 Hartree
78	-	0	0.38290 Hartree
79	-	0	0.43004 Hartree
80	-	0	0.44272 Hartree
81	-	0	0.45142 Hartree
82	-	0	0.47470 Hartree
83	-	0	0.48930 Hartree
84	-	0	0.50453 Hartree
85	-	0	0.50910 Hartree
86	-	0	0.50990 Hartree
87	-	0	0.51937 Hartree
88	-	0	0.51946 Hartree
89	-	0	0.54759 Hartree
90	-	0	0.54851 Hartree
91	-	0	0.56670 Hartree
92	-	0	0.57134 Hartree
93	-	0	0.58494 Hartree
94	-	0	0.59248 Hartree
95	-	0	0.61070 Hartree
96	-	0	0.61788 Hartree
97	-	0	0.63225 Hartree
98	-	0	0.63344 Hartree
99	-	0	0.64252 Hartree
100	-	0	0.64430 Hartree
101	-	0	0.65338 Hartree
102	-	0	0.67843 Hartree
103	-	0	0.69259 Hartree
104	-	0	0.70174 Hartree
105	-	0	0.71059 Hartree
106	-	0	0.74588 Hartree
107	-	0	0.75239 Hartree
108	-	0	0.76288 Hartree
109	-	0	0.76552 Hartree
110	-	0	0.77431 Hartree
111	-	0	0.77596 Hartree
112	-	0	0.80107 Hartree
113	-	0	0.81117 Hartree
114	-	0	0.82820 Hartree
115	-	0	0.83103 Hartree
116	-	0	0.84189 Hartree
117	-	0	0.84273 Hartree
118	-	0	0.87016 Hartree
119	-	0	0.88437 Hartree
120	-	0	0.89477 Hartree
121	-	0	0.91310 Hartree
122	-	0	1.00039 Hartree
123	-	0	1.00459 Hartree
124	-	0	1.02085 Hartree
125	-	0	1.07609 Hartree
126	-	0	1.10004 Hartree
127	-	0	1.11082 Hartree
128	-	0	1.13563 Hartree
129	-	0	1.13815 Hartree
130	-	0	1.14534 Hartree
131	-	0	1.17801 Hartree
132	-	0	1.23221 Hartree
133	-	0	1.24088 Hartree
134	-	0	1.25673 Hartree
135	-	0	1.25999 Hartree
136	-	0	1.26532 Hartree
137	-	0	1.29853 Hartree
138	-	0	1.31278 Hartree
139	-	0	1.32307 Hartree
140	-	0	1.33351 Hartree
141	-	0	1.33736 Hartree
142	-	0	1.35502 Hartree
143	-	0	1.35646 Hartree
144	-	0	1.39171 Hartree
145	-	0	1.44430 Hartree
146	-	0	1.48136 Hartree
147	-	0	1.50563 Hartree
148	-	0	1.51753 Hartree
149	-	0	1.53651 Hartree
150	-	0	1.54460 Hartree
151	-	0	1.56256 Hartree
152	-	0	1.58355 Hartree
153	-	0	1.63911 Hartree
154	-	0	1.64470 Hartree
155	-	0	1.67501 Hartree
156	-	0	1.68582 Hartree
157	-	0	1.74922 Hartree
158	-	0	1.77882 Hartree
159	-	0	1.79721 Hartree
160	-	0	1.87029 Hartree
161	-	0	1.90883 Hartree
162	-	0	1.90894 Hartree
163	-	0	1.96047 Hartree
164	-	0	1.99546 Hartree
165	-	0	2.03639 Hartree
166	-	0	2.04428 Hartree
167	-	0	2.18169 Hartree
168	-	0	2.18762 Hartree
169	-	0	2.19941 Hartree
170	-	0	2.22814 Hartree
171	-	0	2.25517 Hartree
172	-	0	2.30291 Hartree
173	-	0	2.32201 Hartree
174	-	0	2.33732 Hartree
175	-	0	2.33775 Hartree
176	-	0	2.37010 Hartree
177	-	0	2.40578 Hartree
178	-	0	2.49615 Hartree
179	-	0	2.61146 Hartree
180	-	0	2.62807 Hartree
181	-	0	2.64523 Hartree
182	-	0	2.65345 Hartree
183	-	0	2.66659 Hartree
184	-	0	2.68735 Hartree
185	-	0	2.69707 Hartree
186	-	0	2.74524 Hartree
187	-	0	2.75025 Hartree
188	-	0	2.76269 Hartree
189	-	0	2.77498 Hartree
190	-	0	2.83977 Hartree
191	-	0	2.84075 Hartree
192	-	0	2.86585 Hartree
193	-	0	2.88014 Hartree
194	-	0	2.89350 Hartree
195	-	0	2.94793 Hartree
196	-	0	2.98137 Hartree
197	-	0	3.03034 Hartree
198	-	0	3.05341 Hartree
199	-	0	3.11224 Hartree
200	-	0	3.11717 Hartree
201	-	0	3.15047 Hartree
202	-	0	3.15491 Hartree
203	-	0	3.19327 Hartree
204	-	0	3.20438 Hartree
205	-	0	3.23784 Hartree
206	-	0	3.26572 Hartree
207	-	0	3.28630 Hartree
208	-	0	3.29627 Hartree
209	-	0	3.30075 Hartree
210	-	0	3.30899 Hartree
211	-	0	3.34521 Hartree
212	-	0	3.39189 Hartree
213	-	0	3.39544 Hartree
214	-	0	3.41659 Hartree
215	-	0	3.42875 Hartree
216	-	0	3.45615 Hartree
217	-	0	3.46396 Hartree
218	-	0	3.47521 Hartree
219	-	0	3.53742 Hartree
220	-	0	3.56424 Hartree
221	-	0	3.57466 Hartree
222	-	0	3.57692 Hartree
223	-	0	3.60212 Hartree
224	-	0	3.62249 Hartree
225	-	0	3.62502 Hartree
226	-	0	3.63563 Hartree
227	-	0	3.70504 Hartree
228	-	0	3.74374 Hartree
229	-	0	3.76107 Hartree
230	-	0	3.76428 Hartree
231	-	0	3.82100 Hartree
232	-	0	3.82652 Hartree
233	-	0	3.86299 Hartree
234	-	0	3.88514 Hartree
235	-	0	3.88972 Hartree
236	-	0	3.93838 Hartree
237	-	0	3.95651 Hartree
238	-	0	3.96868 Hartree
239	-	0	4.01267 Hartree
240	-	0	4.16382 Hartree
241	-	0	4.18092 Hartree
242	-	0	4.23379 Hartree
243	-	0	4.45042 Hartree
244	-	0	4.52432 Hartree
245	-	0	4.62690 Hartree
246	-	0	4.79998 Hartree
247	-	0	4.82115 Hartree
248	-	0	5.18452 Hartree
249	-	0	5.37331 Hartree
250	-	0	5.40709 Hartree
251	-	0	5.82769 Hartree
252	-	0	7.01749 Hartree
253	-	0	7.04155 Hartree
254	-	0	7.19347 Hartree
255	-	0	7.29470 Hartree
256	-	0	7.51985 Hartree
257	-	0	23.61654 Hartree
258	-	0	23.95596 Hartree
259	-	0	23.99538 Hartree
260	-	0	24.03289 Hartree
261	-	0	24.09766 Hartree
262	-	0	24.10796 Hartree
263	-	0	24.14581 Hartree
264	-	0	50.01081 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.24284
2	C	0.30992
3	O	-0.59096
4	C	-0.19190
5	C	-0.24284
6	C	-0.19402
7	C	-0.21797
8	C	-0.19402
9	H	0.21523
10	H	0.20593
11	H	0.20648
12	H	0.20593
13	H	0.21523
14	H	0.18503
15	H	0.16540
16	H	0.16540

Natural Atomic Orbitals

Display Range		- / 264
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999985823	-10.175575765 Hartree
2	C1 Val(2s)	0.960224764	-0.089617675 Hartree
3	C1 Ryd(3s)	0.001422654	1.072609214 Hartree
4	C1 Ryd(4s)	0.000078155	1.582079099 Hartree
5	C1 Ryd(5s)	0.000005678	20.702684074 Hartree
6	C1 Val(2p)	1.017120998	-0.111984826 Hartree
7	C1 Ryd(3p)	0.001399076	0.511679166 Hartree
8	C1 Ryd(4p)	0.000463088	0.520960581 Hartree
9	C1 Ryd(5p)	0.000008206	2.595895639 Hartree
10	C1 Val(2p)	1.098388575	-0.024845883 Hartree
11	C1 Ryd(3p)	0.004791398	1.040494199 Hartree
12	C1 Ryd(4p)	0.000234580	0.979023216 Hartree
13	C1 Ryd(5p)	0.000077950	3.156651282 Hartree
14	C1 Val(2p)	1.148478704	-0.043372611 Hartree
15	C1 Ryd(3p)	0.004949073	1.198045115 Hartree
16	C1 Ryd(4p)	0.000260294	0.774231929 Hartree
17	C1 Ryd(5p)	0.000057006	3.327348397 Hartree
18	C1 Ryd(3d)	0.000285327	1.485737344 Hartree
19	C1 Ryd(4d)	0.000086751	3.002064827 Hartree
20	C1 Ryd(3d)	0.000540401	1.482815647 Hartree
21	C1 Ryd(4d)	0.000030413	2.996289162 Hartree
22	C1 Ryd(3d)	0.000897592	2.446278890 Hartree
23	C1 Ryd(4d)	0.000452939	3.737932777 Hartree
24	C1 Ryd(3d)	0.001255491	2.251850979 Hartree
25	C1 Ryd(4d)	0.000115601	3.471807552 Hartree
26	C1 Ryd(3d)	0.001043820	2.203424632 Hartree
27	C1 Ryd(4d)	0.000184362	3.624569074 Hartree
28	C2 Cor(1s)	1.999985345	-10.229419775 Hartree
29	C2 Val(2s)	0.835970560	-0.065048563 Hartree
30	C2 Ryd(3s)	0.001291661	0.912296486 Hartree
31	C2 Ryd(4s)	0.000538941	1.049279651 Hartree
32	C2 Ryd(5s)	0.000011289	19.266863952 Hartree
33	C2 Val(2p)	0.994610366	-0.115804780 Hartree
34	C2 Ryd(3p)	0.003072571	0.667683819 Hartree
35	C2 Ryd(4p)	0.000311524	0.321056687 Hartree
36	C2 Ryd(5p)	0.000039701	2.781942105 Hartree
37	C2 Val(2p)	0.756123109	0.007227827 Hartree
38	C2 Ryd(3p)	0.007563564	1.297804747 Hartree
39	C2 Ryd(4p)	0.000418057	0.743225254 Hartree
40	C2 Ryd(5p)	0.000149869	3.451029525 Hartree
41	C2 Val(2p)	1.080459633	-0.016173655 Hartree
42	C2 Ryd(3p)	0.002908799	1.275034451 Hartree
43	C2 Ryd(5p)	0.000217172	0.435972672 Hartree
44	C2 Ryd(4p)	0.000236620	3.102293340 Hartree
45	C2 Ryd(3d)	0.000851671	2.347548199 Hartree
46	C2 Ryd(4d)	0.000377909	2.473213960 Hartree
47	C2 Ryd(3d)	0.000471270	2.225797423 Hartree
48	C2 Ryd(4d)	0.000035212	2.367491329 Hartree
49	C2 Ryd(3d)	0.001676194	2.891094518 Hartree
50	C2 Ryd(4d)	0.000222573	3.514426355 Hartree
51	C2 Ryd(3d)	0.000774608	2.605961092 Hartree
52	C2 Ryd(4d)	0.000324347	3.069957712 Hartree
53	C2 Ryd(3d)	0.000935591	3.054835758 Hartree
54	C2 Ryd(4d)	0.000501672	3.419428771 Hartree
55	O3 Cor(1s)	1.999994129	-19.140497493 Hartree
56	O3 Val(2s)	1.601576097	-0.702241129 Hartree
57	O3 Ryd(3s)	0.002431083	1.566797925 Hartree
58	O3 Ryd(4s)	0.000074219	2.169953491 Hartree
59	O3 Ryd(5s)	0.000000160	49.170217614 Hartree
60	O3 Val(2p)	1.583048751	-0.299370393 Hartree
61	O3 Ryd(3p)	0.001908588	0.751897489 Hartree
62	O3 Ryd(4p)	0.000306804	0.960680311 Hartree
63	O3 Ryd(5p)	0.000010641	4.973911699 Hartree
64	O3 Val(2p)	1.449097760	-0.284008556 Hartree
65	O3 Ryd(3p)	0.003192094	0.842197410 Hartree
66	O3 Ryd(4p)	0.000559837	1.023861647 Hartree
67	O3 Ryd(5p)	0.000012383	5.096470132 Hartree
68	O3 Val(2p)	1.930395903	-0.302652798 Hartree
69	O3 Ryd(3p)	0.007051677	0.592193965 Hartree
70	O3 Ryd(4p)	0.000099344	0.973652166 Hartree
71	O3 Ryd(5p)	0.000002240	5.185960431 Hartree
72	O3 Ryd(3d)	0.002411955	2.022972089 Hartree
73	O3 Ryd(4d)	0.000044045	7.125172972 Hartree
74	O3 Ryd(3d)	0.001636733	1.775211204 Hartree
75	O3 Ryd(4d)	0.000026466	6.950888600 Hartree
76	O3 Ryd(3d)	0.000934820	2.004665205 Hartree
77	O3 Ryd(4d)	0.000046944	7.050290298 Hartree
78	O3 Ryd(3d)	0.003741701	2.287423099 Hartree
79	O3 Ryd(4d)	0.000038330	7.261323218 Hartree
80	O3 Ryd(3d)	0.002311605	1.905294416 Hartree
81	O3 Ryd(4d)	0.000005037	6.942030155 Hartree
82	C4 Cor(1s)	1.999985374	-10.220771210 Hartree
83	C4 Val(2s)	1.088859416	-0.203666436 Hartree
84	C4 Ryd(3s)	0.001844802	1.070270161 Hartree
85	C4 Ryd(4s)	0.000062276	9.356403755 Hartree
86	C4 Ryd(5s)	0.000015070	12.764032613 Hartree
87	C4 Val(2p)	0.819736379	-0.068023690 Hartree
88	C4 Ryd(3p)	0.003037293	0.733063512 Hartree
89	C4 Ryd(4p)	0.000141950	1.521731129 Hartree
90	C4 Ryd(5p)	0.000032762	2.125502659 Hartree
91	C4 Val(2p)	1.091427080	-0.102749846 Hartree
92	C4 Ryd(3p)	0.001053807	0.851595079 Hartree
93	C4 Ryd(4p)	0.000176655	1.786464981 Hartree
94	C4 Ryd(5p)	0.000038741	2.330743795 Hartree
95	C4 Val(2p)	1.178076357	-0.107231801 Hartree
96	C4 Ryd(3p)	0.000369811	0.700713246 Hartree
97	C4 Ryd(4p)	0.000224681	1.293179444 Hartree
98	C4 Ryd(5p)	0.000006284	1.978925149 Hartree
99	C4 Ryd(3d)	0.001274831	2.039731186 Hartree
100	C4 Ryd(4d)	0.000055102	2.952405123 Hartree
101	C4 Ryd(3d)	0.002055927	2.028698312 Hartree
102	C4 Ryd(4d)	0.000012595	2.791153654 Hartree
103	C4 Ryd(3d)	0.000684701	1.752245606 Hartree
104	C4 Ryd(4d)	0.000091867	2.755550970 Hartree
105	C4 Ryd(3d)	0.001480272	2.047311365 Hartree
106	C4 Ryd(4d)	0.000062828	2.908891360 Hartree
107	C4 Ryd(3d)	0.001055783	2.079756878 Hartree
108	C4 Ryd(4d)	0.000035969	2.984451721 Hartree
109	C5 Cor(1s)	1.999985823	-10.175575765 Hartree
110	C5 Val(2s)	0.960224764	-0.089617675 Hartree
111	C5 Ryd(3s)	0.001422654	1.072609265 Hartree
112	C5 Ryd(4s)	0.000078155	1.582079330 Hartree
113	C5 Ryd(5s)	0.000005678	20.702683699 Hartree
114	C5 Val(2p)	1.017120998	-0.111984826 Hartree
115	C5 Ryd(3p)	0.001399076	0.511679167 Hartree
116	C5 Ryd(4p)	0.000463088	0.520960587 Hartree
117	C5 Ryd(5p)	0.000008206	2.595895632 Hartree
118	C5 Val(2p)	1.098388575	-0.024845883 Hartree
119	C5 Ryd(3p)	0.004791398	1.040494199 Hartree
120	C5 Ryd(4p)	0.000234580	0.979023226 Hartree
121	C5 Ryd(5p)	0.000077950	3.156651275 Hartree
122	C5 Val(2p)	1.148478704	-0.043372611 Hartree
123	C5 Ryd(3p)	0.004949073	1.198045115 Hartree
124	C5 Ryd(4p)	0.000260294	0.774231935 Hartree
125	C5 Ryd(5p)	0.000057006	3.327348388 Hartree
126	C5 Ryd(3d)	0.000285327	1.485737344 Hartree
127	C5 Ryd(4d)	0.000086751	3.002064827 Hartree
128	C5 Ryd(3d)	0.000540401	1.482815647 Hartree
129	C5 Ryd(4d)	0.000030413	2.996289162 Hartree
130	C5 Ryd(3d)	0.000897592	2.446278890 Hartree
131	C5 Ryd(4d)	0.000452939	3.737932776 Hartree
132	C5 Ryd(3d)	0.001255491	2.251850979 Hartree
133	C5 Ryd(4d)	0.000115601	3.471807552 Hartree
134	C5 Ryd(3d)	0.001043820	2.203424632 Hartree
135	C5 Ryd(4d)	0.000184362	3.624569074 Hartree
136	C6 Cor(1s)	1.999986275	-10.179322680 Hartree
137	C6 Val(2s)	0.955981862	-0.092148479 Hartree
138	C6 Ryd(3s)	0.001043885	1.195671948 Hartree
139	C6 Ryd(4s)	0.000013148	1.920486913 Hartree
140	C6 Ryd(5s)	0.000003492	19.163677512 Hartree
141	C6 Val(2p)	0.993454645	-0.110877631 Hartree
142	C6 Ryd(3p)	0.001121617	0.520910021 Hartree
143	C6 Ryd(4p)	0.000408356	0.404926997 Hartree
144	C6 Ryd(5p)	0.000003090	2.663898066 Hartree
145	C6 Val(2p)	1.081266272	-0.019086165 Hartree
146	C6 Ryd(3p)	0.004201551	0.917530337 Hartree
147	C6 Ryd(4p)	0.000249491	0.611928797 Hartree
148	C6 Ryd(5p)	0.000102416	3.296735529 Hartree
149	C6 Val(2p)	1.145884960	-0.037018337 Hartree
150	C6 Ryd(3p)	0.005691071	1.207065143 Hartree
151	C6 Ryd(4p)	0.000155576	0.519273503 Hartree
152	C6 Ryd(5p)	0.000057591	3.501188704 Hartree
153	C6 Ryd(3d)	0.000367999	1.631701291 Hartree
154	C6 Ryd(4d)	0.000052057	2.860314601 Hartree
155	C6 Ryd(3d)	0.000331281	1.602787675 Hartree
156	C6 Ryd(4d)	0.000048716	2.814407415 Hartree
157	C6 Ryd(3d)	0.000687798	2.517803807 Hartree
158	C6 Ryd(4d)	0.000426105	3.622806810 Hartree
159	C6 Ryd(3d)	0.001202867	2.334716101 Hartree
160	C6 Ryd(4d)	0.000146121	3.362628338 Hartree
161	C6 Ryd(3d)	0.000894404	2.214488302 Hartree
162	C6 Ryd(4d)	0.000236127	3.486116870 Hartree
163	C7 Cor(1s)	1.999986297	-10.175163618 Hartree
164	C7 Val(2s)	0.954933030	-0.088671548 Hartree
165	C7 Ryd(3s)	0.001058766	1.344689264 Hartree
166	C7 Ryd(4s)	0.000015864	4.277168978 Hartree
167	C7 Ryd(5s)	0.000005982	17.659117860 Hartree
168	C7 Val(2p)	1.014158730	-0.109696861 Hartree
169	C7 Ryd(3p)	0.001475150	0.509045959 Hartree
170	C7 Ryd(4p)	0.000443418	0.396455031 Hartree
171	C7 Ryd(5p)	0.000003274	2.666178830 Hartree
172	C7 Val(2p)	1.171935438	-0.043398464 Hartree
173	C7 Ryd(3p)	0.006046526	1.263552815 Hartree
174	C7 Ryd(4p)	0.000240306	0.456845786 Hartree
175	C7 Ryd(5p)	0.000037550	3.611598735 Hartree
176	C7 Val(2p)	1.058944923	-0.012934048 Hartree
177	C7 Ryd(3p)	0.003845688	0.764255918 Hartree
178	C7 Ryd(4p)	0.000383503	0.918351566 Hartree
179	C7 Ryd(5p)	0.000113718	3.216336504 Hartree
180	C7 Ryd(3d)	0.000369817	1.614343252 Hartree
181	C7 Ryd(4d)	0.000041231	2.771543392 Hartree
182	C7 Ryd(3d)	0.000272074	1.659846718 Hartree
183	C7 Ryd(4d)	0.000059620	2.845504411 Hartree
184	C7 Ryd(3d)	0.000981308	2.400312316 Hartree
185	C7 Ryd(4d)	0.000173635	3.566650477 Hartree
186	C7 Ryd(3d)	0.000947472	1.957555804 Hartree
187	C7 Ryd(4d)	0.000195917	3.266652492 Hartree
188	C7 Ryd(3d)	0.000895974	2.699240545 Hartree
189	C7 Ryd(4d)	0.000406326	3.554617912 Hartree
190	C8 Cor(1s)	1.999986275	-10.179322680 Hartree
191	C8 Val(2s)	0.955981862	-0.092148479 Hartree
192	C8 Ryd(3s)	0.001043885	1.195671936 Hartree
193	C8 Ryd(4s)	0.000013148	1.920458525 Hartree
194	C8 Ryd(5s)	0.000003492	19.163705871 Hartree
195	C8 Val(2p)	0.993454645	-0.110877631 Hartree
196	C8 Ryd(3p)	0.001121617	0.520910021 Hartree
197	C8 Ryd(4p)	0.000408356	0.404926997 Hartree
198	C8 Ryd(5p)	0.000003090	2.663898067 Hartree
199	C8 Val(2p)	1.081266272	-0.019086165 Hartree
200	C8 Ryd(3p)	0.004201551	0.917530336 Hartree
201	C8 Ryd(4p)	0.000249491	0.611928804 Hartree
202	C8 Ryd(5p)	0.000102416	3.296735529 Hartree
203	C8 Val(2p)	1.145884960	-0.037018337 Hartree
204	C8 Ryd(3p)	0.005691071	1.207065142 Hartree
205	C8 Ryd(4p)	0.000155576	0.519273499 Hartree
206	C8 Ryd(5p)	0.000057591	3.501188704 Hartree
207	C8 Ryd(3d)	0.000367999	1.631701291 Hartree
208	C8 Ryd(4d)	0.000052057	2.860314601 Hartree
209	C8 Ryd(3d)	0.000331281	1.602787675 Hartree
210	C8 Ryd(4d)	0.000048716	2.814407415 Hartree
211	C8 Ryd(3d)	0.000687798	2.517803807 Hartree
212	C8 Ryd(4d)	0.000426105	3.622806810 Hartree
213	C8 Ryd(3d)	0.001202867	2.334716101 Hartree
214	C8 Ryd(4d)	0.000146121	3.362628338 Hartree
215	C8 Ryd(3d)	0.000894404	2.214488302 Hartree
216	C8 Ryd(4d)	0.000236127	3.486116870 Hartree
217	H9 Val(1s)	0.782478439	0.061278059 Hartree
218	H9 Ryd(2s)	0.001267437	0.662284903 Hartree
219	H9 Ryd(3s)	0.000174857	2.363997107 Hartree
220	H9 Ryd(2p)	0.000134304	1.818146335 Hartree
221	H9 Ryd(2p)	0.000238724	2.317462465 Hartree
222	H9 Ryd(2p)	0.000477164	2.501414454 Hartree
223	H10 Val(1s)	0.791944443	0.060022047 Hartree
224	H10 Ryd(2s)	0.001161653	0.705657995 Hartree
225	H10 Ryd(3s)	0.000110888	2.322519304 Hartree
226	H10 Ryd(2p)	0.000134519	1.803909173 Hartree
227	H10 Ryd(2p)	0.000199031	2.300624214 Hartree
228	H10 Ryd(2p)	0.000521141	2.509572088 Hartree
229	H11 Val(1s)	0.791703655	0.062329594 Hartree
230	H11 Ryd(2s)	0.000879213	0.750854758 Hartree
231	H11 Ryd(3s)	0.000098880	2.286236713 Hartree
232	H11 Ryd(2p)	0.000138373	1.806262804 Hartree
233	H11 Ryd(2p)	0.000655728	2.613635227 Hartree
234	H11 Ryd(2p)	0.000044214	2.199751202 Hartree
235	H12 Val(1s)	0.791944443	0.060022047 Hartree
236	H12 Ryd(2s)	0.001161653	0.705657996 Hartree
237	H12 Ryd(3s)	0.000110888	2.322519303 Hartree
238	H12 Ryd(2p)	0.000134519	1.803909173 Hartree
239	H12 Ryd(2p)	0.000199031	2.300624214 Hartree
240	H12 Ryd(2p)	0.000521141	2.509572088 Hartree
241	H13 Val(1s)	0.782478439	0.061278059 Hartree
242	H13 Ryd(2s)	0.001267437	0.662284902 Hartree
243	H13 Ryd(3s)	0.000174857	2.363997107 Hartree
244	H13 Ryd(2p)	0.000134304	1.818146335 Hartree
245	H13 Ryd(2p)	0.000238724	2.317462465 Hartree
246	H13 Ryd(2p)	0.000477164	2.501414454 Hartree
247	H14 Val(1s)	0.813789209	0.030533373 Hartree
248	H14 Ryd(2s)	0.000486234	0.425090346 Hartree
249	H14 Ryd(3s)	0.000039618	2.311436196 Hartree
250	H14 Ryd(2p)	0.000039880	1.947282386 Hartree
251	H14 Ryd(2p)	0.000547453	2.627392510 Hartree
252	H14 Ryd(2p)	0.000064201	1.864788284 Hartree
253	H15 Val(1s)	0.832517986	0.020541174 Hartree
254	H15 Ryd(2s)	0.001367538	0.442468615 Hartree
255	H15 Ryd(3s)	0.000051369	2.317023628 Hartree
256	H15 Ryd(2p)	0.000176315	2.156996938 Hartree
257	H15 Ryd(2p)	0.000102359	1.932566204 Hartree
258	H15 Ryd(2p)	0.000386348	2.350029028 Hartree
259	H16 Val(1s)	0.832517986	0.020541174 Hartree
260	H16 Ryd(2s)	0.001367538	0.442468615 Hartree
261	H16 Ryd(3s)	0.000051369	2.317023628 Hartree
262	H16 Ryd(2p)	0.000176315	2.156996938 Hartree
263	H16 Ryd(2p)	0.000102359	1.932566204 Hartree
264	H16 Ryd(2p)	0.000386348	2.350029028 Hartree

Natural Hybrid Orbitals

Display Range		- / 264
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999985823	-10.175575765 Hartree
2	CR(1)C2 s(100.00%)	1.999985345	-10.229419775 Hartree
3	CR(1)O3 s(100.00%)	1.999994129	-19.140497493 Hartree
4	CR(1)C4 s(100.00%)	1.999985374	-10.220771210 Hartree
5	CR(1)C5 s(100.00%)	1.999985823	-10.175575765 Hartree
6	CR(1)C6 s(100.00%)	1.999986275	-10.179322680 Hartree
7	CR(1)C7 s(100.00%)	1.999986297	-10.175163618 Hartree
8	CR(1)C8 s(100.00%)	1.999986275	-10.179322680 Hartree
9	LP(1)O3 s(42.78%)p1.34(57.12%)d0.00(0.10%)	1.939873161	-0.492434659 Hartree
10	LP(2)O3 s(0.00%)p1.00(99.87%)d0.00(0.13%)	1.933386892	-0.304305743 Hartree
11	BD(1)C1(C2) 1s(35.31%)p1.83(64.56%)d0.00(0.13%)	1.003337256	-0.012951788 Hartree
12	BD(1)C2(C1) 2s(37.41%)p1.67(62.52%)d0.00(0.07%)	1.003797040	-0.021516515 Hartree
13	BD(1)C1(C8) 1s(36.38%)p1.75(63.51%)d0.00(0.11%)	1.001844107	-0.011056866 Hartree
14	BD(1)C8(C1) 8s(35.85%)p1.79(64.03%)d0.00(0.11%)	0.988370111	-0.007651946 Hartree
15	BD(2)C1(C8) 1s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.018172499	-0.113163286 Hartree
16	BD(2)C8(C1) 8s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.994350024	-0.112021943 Hartree
17	BD(1)C1(H9) 1s(28.19%)p2.55(71.76%)d0.00(0.05%)	1.208710928	-0.114791253 Hartree
18	BD(1)H9(C1) 9s(99.94%)p0.00(0.06%)	0.782989276	0.063021841 Hartree
19	BD(1)C2(O3) 2s(24.91%)p3.01(74.95%)d0.01(0.14%)	0.669246638	-0.011811430 Hartree
20	BD(1)O3(C2) 3s(31.63%)p2.15(68.15%)d0.01(0.22%)	1.351056176	-0.403512096 Hartree
21	BD(1)C2(C5) 2s(37.41%)p1.67(62.52%)d0.00(0.07%)	1.003806111	-0.021537196 Hartree
22	BD(1)C5(C2) 5s(35.30%)p1.83(64.57%)d0.00(0.13%)	1.003419642	-0.012985701 Hartree
23	BD(2)C2(C5) 2s(0.02%)p99.99(99.93%)d1.84(0.04%)	0.996354842	-0.118290643 Hartree
24	BD(2)C5(C2) 5s(0.01%)p1.00(99.94%)d0.00(0.05%)	1.018065397	-0.113106798 Hartree
25	BD(1)O3(C4) 3s(25.61%)p2.90(74.16%)d0.01(0.23%)	1.355131961	-0.387526705 Hartree
26	BD(1)C4(O3) 4s(21.52%)p3.64(78.29%)d0.01(0.20%)	0.634192688	-0.038986360 Hartree
27	BD(1)C4(H14) 4s(25.59%)p2.90(74.31%)d0.00(0.10%)	1.187426672	-0.136807568 Hartree
28	BD(1)H14(C4) 14s(99.94%)p0.00(0.06%)	0.814308780	0.031693554 Hartree
29	BD(1)C4(H15) 4s(26.51%)p2.77(73.38%)d0.00(0.10%)	1.182445527	-0.141613230 Hartree
30	BD(1)H15(C4) 15s(99.94%)p0.00(0.06%)	0.832990269	0.022623136 Hartree
31	BD(1)C4(H16) 4s(26.51%)p2.77(73.38%)d0.00(0.10%)	1.182445527	-0.141613230 Hartree
32	BD(1)H16(C4) 16s(99.94%)p0.00(0.06%)	0.832990269	0.022623136 Hartree
33	BD(1)C5(C6) 5s(36.38%)p1.75(63.51%)d0.00(0.11%)	1.001842230	-0.011060524 Hartree
34	BD(1)C6(C5) 6s(35.85%)p1.79(64.03%)d0.00(0.11%)	0.988370456	-0.007652722 Hartree
35	BD(1)C5(H13) 5s(28.19%)p2.55(71.76%)d0.00(0.05%)	1.208704316	-0.114786630 Hartree
36	BD(1)H13(C5) 13s(99.94%)p0.00(0.06%)	0.782989276	0.063021841 Hartree
37	BD(1)C6(C7) 6s(36.19%)p1.76(63.70%)d0.00(0.11%)	0.999112033	-0.009678794 Hartree
38	BD(1)C7(C6) 7s(35.90%)p1.78(63.98%)d0.00(0.11%)	0.995252921	-0.008176127 Hartree
39	BD(2)C6(C7) 6s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.994346940	-0.111845944 Hartree
40	BD(2)C7(C6) 7s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.015256147	-0.111074307 Hartree
41	BD(1)C6(H12) 6s(27.83%)p2.59(72.12%)d0.00(0.04%)	1.202530189	-0.112906900 Hartree
42	BD(1)H12(C6) 12s(99.94%)p0.00(0.06%)	0.792491594	0.061703657 Hartree
43	BD(1)C7(C8) 7s(35.90%)p1.78(63.98%)d0.00(0.11%)	0.995252414	-0.008175663 Hartree
44	BD(1)C8(C7) 8s(36.19%)p1.76(63.70%)d0.00(0.11%)	0.999111807	-0.009678100 Hartree
45	BD(1)C7(H11) 7s(28.08%)p2.56(71.88%)d0.00(0.04%)	1.202448335	-0.109816031 Hartree
46	BD(1)H11(C7) 11s(99.94%)p0.00(0.06%)	0.792229361	0.063826135 Hartree
47	BD(1)C8(H10) 8s(27.83%)p2.59(72.12%)d0.00(0.04%)	1.202529829	-0.112906596 Hartree
48	BD(1)H10(C8) 10s(99.94%)p0.00(0.06%)	0.792491594	0.061703657 Hartree
49	RY(1)C1 s(0.07%)p99.99(92.61%)d98.64(7.32%)	0.005340841	1.435803007 Hartree
50	RY(2)C1 s(0.44%)p99.99(96.73%)d6.38(2.83%)	0.002298170	1.043577466 Hartree
51	RY(3)C1 s(7.05%)p11.60(81.80%)d1.58(11.15%)	0.001145408	0.461109587 Hartree
52	RY(4)C1 s(58.46%)p0.14(8.11%)d0.57(33.43%)	0.000750282	1.425119961 Hartree
53	RY(5)C1 s(2.68%)p4.31(11.55%)d32.02(85.77%)	0.000475672	2.167104687 Hartree
54	RY(6)C1 s(14.71%)p0.99(14.58%)d4.81(70.71%)	0.000240708	2.075766377 Hartree
55	RY(7)C1 s(1.40%)p39.06(54.64%)d31.43(43.96%)	0.000204053	2.486360721 Hartree
56	RY(8)C1 s(4.19%)p10.88(45.54%)d12.01(50.27%)	0.000151440	2.104432739 Hartree
57	RY(9)C1 s(4.77%)p5.75(27.42%)d14.22(67.81%)	0.000057738	1.737192227 Hartree
58	RY(10)C1 s(26.52%)p1.42(37.55%)d1.35(35.93%)	0.000041212	2.299296938 Hartree
59	RY(11)C1 s(18.52%)p0.85(15.80%)d3.55(65.68%)	0.000033668	1.880986215 Hartree
60	RY(12)C1 s(27.36%)p1.67(45.70%)d0.98(26.94%)	0.000021403	3.500872112 Hartree
61	RY(13)C1 s(3.64%)p14.21(51.66%)d12.29(44.70%)	0.000013230	2.157860242 Hartree
62	RY(14)C1 s(2.21%)p17.85(39.45%)d26.41(58.34%)	0.000006355	3.464797212 Hartree
63	RY(15)C1 s(22.00%)p0.64(14.12%)d2.90(63.87%)	0.000004111	3.176442603 Hartree
64	RY(16)C1 s(1.92%)p23.81(45.78%)d27.20(52.30%)	0.000002521	2.873811702 Hartree
65	RY(17)C1 s(19.23%)p1.94(37.32%)d2.26(43.45%)	0.000000410	6.345813721 Hartree
66	RY(18)C1 s(25.24%)p1.38(34.91%)d1.58(39.85%)	0.000000143	5.392797867 Hartree
67	RY(19)C1 s(0.12%)p99.99(15.85%)d99.99(84.03%)	0.000000001	3.231434800 Hartree
68	RY(20)C1 s(29.82%)p0.87(25.82%)d1.49(44.36%)	0.000000699	6.866665730 Hartree
69	RY(21)C1 s(11.74%)p4.43(52.04%)d3.08(36.22%)	0.000000010	3.557788855 Hartree
70	RY(22)C1 s(18.03%)p2.84(51.24%)d1.70(30.73%)	0.000000034	4.461580222 Hartree
71	RY(1)C2 s(0.91%)p99.69(90.56%)d9.40(8.54%)	0.006060337	1.416390804 Hartree
72	RY(2)C2 s(0.00%)p1.00(94.88%)d0.05(5.12%)	0.002931724	1.554481592 Hartree
73	RY(3)C2 s(10.78%)p7.35(79.16%)d0.93(10.06%)	0.002235199	1.009853492 Hartree
74	RY(4)C2 s(44.41%)p0.44(19.67%)d0.81(35.92%)	0.002004681	1.193903715 Hartree
75	RY(5)C2 s(0.00%)p1.00(17.19%)d4.82(82.81%)	0.001315846	2.691960054 Hartree
76	RY(6)C2 s(59.20%)p0.31(18.37%)d0.38(22.43%)	0.000657530	1.535402572 Hartree
77	RY(7)C2 s(0.16%)p12.51(1.96%)d99.99(97.88%)	0.000569626	2.423984149 Hartree
78	RY(8)C2 s(21.26%)p0.48(10.26%)d3.22(68.48%)	0.000333039	2.184793666 Hartree
79	RY(9)C2 s(1.82%)p28.49(51.84%)d25.46(46.34%)	0.000269311	1.490381218 Hartree
80	RY(10)C2 s(0.00%)p1.00(15.10%)d5.62(84.90%)	0.000229066	3.285551982 Hartree
81	RY(11)C2 s(7.45%)p3.14(23.39%)d9.28(69.16%)	0.000154263	3.502189224 Hartree
82	RY(12)C2 s(0.00%)p1.00(56.39%)d0.77(43.61%)	0.000043542	2.621496994 Hartree
83	RY(13)C2 s(17.91%)p1.15(20.62%)d3.43(61.46%)	0.000038025	2.085706893 Hartree
84	RY(14)C2 s(7.05%)p8.32(58.68%)d4.86(34.27%)	0.000023800	3.202262363 Hartree
85	RY(15)C2 s(2.99%)p11.25(33.59%)d21.25(63.43%)	0.000013875	2.139897737 Hartree
86	RY(16)C2 s(0.00%)p1.00(97.38%)d0.03(2.62%)	0.000007905	0.996106892 Hartree
87	RY(17)C2 s(10.77%)p1.04(11.18%)d7.25(78.05%)	0.000001546	3.730678806 Hartree
88	RY(18)C2 s(0.00%)p1.00(17.60%)d4.68(82.40%)	0.000000061	2.217506025 Hartree
89	RY(19)C2 s(63.48%)p0.24(15.51%)d0.33(21.01%)	0.000000048	11.512118609 Hartree
90	RY(20)C2 s(31.36%)p1.30(40.84%)d0.89(27.79%)	0.000000173	4.831330003 Hartree
91	RY(21)C2 s(19.54%)p1.81(35.33%)d2.31(45.14%)	0.000000256	4.832048709 Hartree
92	RY(22)C2 s(1.16%)p78.04(90.57%)d7.12(8.27%)	0.000000002	2.799548921 Hartree
93	RY(1)O3 s(0.00%)p1.00(99.47%)d0.01(0.53%)	0.006598107	0.647227684 Hartree
94	RY(2)O3 s(23.16%)p3.10(71.84%)d0.22(5.00%)	0.003287175	0.706108094 Hartree
95	RY(3)O3 s(5.29%)p14.83(78.44%)d3.08(16.27%)	0.000647769	1.280939617 Hartree
96	RY(4)O3 s(1.15%)p78.91(90.91%)d6.89(7.94%)	0.000432959	0.692426277 Hartree
97	RY(5)O3 s(14.24%)p3.41(48.61%)d2.61(37.15%)	0.000236732	1.999708554 Hartree
98	RY(6)O3 s(0.00%)p1.00(0.74%)d99.99(99.26%)	0.000093701	2.219279206 Hartree
99	RY(7)O3 s(38.98%)p0.17(6.50%)d1.40(54.52%)	0.000065681	1.954722001 Hartree
100	RY(8)O3 s(0.00%)p1.00(3.91%)d24.55(96.09%)	0.000064651	5.286894980 Hartree
101	RY(9)O3 s(0.00%)p1.00(31.84%)d2.14(68.16%)	0.000040208	2.202889840 Hartree
102	RY(10)O3 s(40.63%)p0.47(18.98%)d0.99(40.39%)	0.000023288	2.318128053 Hartree
103	RY(11)O3 s(0.00%)p1.00(63.74%)d0.57(36.26%)	0.000010289	2.372200165 Hartree
104	RY(12)O3 s(18.61%)p1.82(33.86%)d2.55(47.54%)	0.000010172	1.982384447 Hartree
105	RY(13)O3 s(34.95%)p0.17(5.86%)d1.69(59.18%)	0.000003833	3.209266511 Hartree
106	RY(14)O3 s(0.00%)p1.00(96.19%)d0.04(3.81%)	0.000000240	5.136264562 Hartree
107	RY(15)O3 s(1.06%)p69.47(73.46%)d24.09(25.48%)	0.000001237	3.506876968 Hartree
108	RY(16)O3 s(57.05%)p0.10(5.83%)d0.65(37.12%)	0.000000000	30.829496150 Hartree
109	RY(17)O3 s(2.30%)p27.66(63.69%)d14.77(34.01%)	0.000000064	5.470154285 Hartree
110	RY(18)O3 s(0.00%)p1.00(4.25%)d22.55(95.75%)	0.000000039	6.669758377 Hartree
111	RY(19)O3 s(10.87%)p2.72(29.59%)d5.48(59.54%)	0.000000451	5.899476635 Hartree
112	RY(20)O3 s(6.87%)p0.66(4.54%)d12.91(88.60%)	0.000000024	8.355036889 Hartree
113	RY(21)O3 s(8.36%)p6.01(50.25%)d4.95(41.40%)	0.000000403	4.878049635 Hartree
114	RY(22)O3 s(36.47%)p0.50(18.22%)d1.24(45.30%)	0.000000005	21.015282930 Hartree
115	RY(1)C4 s(24.40%)p2.12(51.83%)d0.97(23.77%)	0.002223390	1.500043119 Hartree
116	RY(2)C4 s(0.00%)p1.00(13.55%)d6.38(86.45%)	0.001660869	1.513808849 Hartree
117	RY(3)C4 s(0.74%)p99.79(74.16%)d33.77(25.10%)	0.000950627	1.036229815 Hartree
118	RY(4)C4 s(0.00%)p1.00(91.34%)d0.09(8.66%)	0.000305976	0.692971887 Hartree
119	RY(5)C4 s(37.55%)p0.55(20.51%)d1.12(41.94%)	0.000123903	3.802567852 Hartree
120	RY(6)C4 s(35.53%)p0.80(28.43%)d1.01(36.04%)	0.000085578	3.518031302 Hartree
121	RY(7)C4 s(0.00%)p1.00(20.16%)d3.96(79.84%)	0.000018128	1.886914148 Hartree
122	RY(8)C4 s(29.02%)p1.83(52.96%)d0.62(18.03%)	0.000015597	1.054562476 Hartree
123	RY(9)C4 s(31.23%)p1.19(37.02%)d1.02(31.75%)	0.000009757	6.517388920 Hartree
124	RY(10)C4 s(24.13%)p2.20(52.99%)d0.95(22.88%)	0.000003608	5.147776902 Hartree
125	RY(11)C4 s(13.58%)p4.26(57.77%)d2.11(28.65%)	0.000001142	2.707517458 Hartree
126	RY(12)C4 s(35.44%)p0.72(25.49%)d1.10(39.07%)	0.000002017	3.552236962 Hartree
127	RY(13)C4 s(23.30%)p0.95(22.15%)d2.34(54.55%)	0.000000057	4.034323354 Hartree
128	RY(14)C4 s(0.00%)p1.00(41.77%)d1.39(58.23%)	0.000000563	1.606932202 Hartree
129	RY(15)C4 s(0.00%)p1.00(47.81%)d1.09(52.19%)	0.000000013	3.568826721 Hartree
130	RY(16)C4 s(3.98%)p12.50(49.81%)d11.60(46.21%)	0.000000023	3.228210362 Hartree
131	RY(17)C4 s(11.12%)p4.76(52.97%)d3.23(35.91%)	0.000000126	1.759506208 Hartree
132	RY(18)C4 s(0.00%)p1.00(39.75%)d1.52(60.25%)	0.000001096	1.735458475 Hartree
133	RY(19)C4 s(18.75%)p2.42(45.38%)d1.91(35.87%)	0.000000312	1.869628275 Hartree
134	RY(20)C4 s(0.00%)p1.00(45.75%)d1.19(54.25%)	0.000000041	2.292873107 Hartree
135	RY(21)C4 s(3.12%)p7.05(21.99%)d23.99(74.89%)	0.000000000	3.054020758 Hartree
136	RY(22)C4 s(7.98%)p0.88(7.05%)d10.65(84.97%)	0.000000001	4.750341165 Hartree
137	RY(1)C5 s(0.07%)p99.99(92.61%)d99.99(7.32%)	0.005348754	1.434952737 Hartree
138	RY(2)C5 s(0.45%)p99.99(96.73%)d6.24(2.81%)	0.002295838	1.043526748 Hartree
139	RY(3)C5 s(4.90%)p16.68(81.79%)d2.71(13.31%)	0.001177765	0.471933476 Hartree
140	RY(4)C5 s(61.28%)p0.09(5.77%)d0.54(32.95%)	0.000754044	1.448886019 Hartree
141	RY(5)C5 s(2.03%)p6.49(13.18%)d41.76(84.78%)	0.000466057	2.121139706 Hartree
142	RY(6)C5 s(14.64%)p1.04(15.25%)d4.79(70.11%)	0.000240511	2.086925601 Hartree
143	RY(7)C5 s(1.43%)p38.51(55.01%)d30.50(43.56%)	0.000205428	2.457076213 Hartree
144	RY(8)C5 s(4.21%)p10.74(45.20%)d12.02(50.59%)	0.000151788	2.116766851 Hartree
145	RY(9)C5 s(4.91%)p5.64(27.70%)d13.73(67.39%)	0.000057380	1.752385482 Hartree
146	RY(10)C5 s(26.37%)p1.41(37.18%)d1.38(36.45%)	0.000041166	2.298283423 Hartree
147	RY(11)C5 s(18.53%)p0.85(15.83%)d3.54(65.63%)	0.000033669	1.879373115 Hartree
148	RY(12)C5 s(27.34%)p1.67(45.73%)d0.98(26.93%)	0.000021397	3.503997820 Hartree
149	RY(13)C5 s(3.64%)p14.21(51.72%)d12.27(44.64%)	0.000013228	2.160004393 Hartree
150	RY(14)C5 s(2.21%)p17.86(39.45%)d26.41(58.34%)	0.000006356	3.465574621 Hartree
151	RY(15)C5 s(22.00%)p0.64(14.12%)d2.90(63.88%)	0.000004112	3.175374074 Hartree
152	RY(16)C5 s(1.92%)p23.83(45.77%)d27.23(52.31%)	0.000002521	2.873545061 Hartree
153	RY(17)C5 s(19.23%)p1.94(37.32%)d2.26(43.45%)	0.000000410	6.345545624 Hartree
154	RY(18)C5 s(18.02%)p2.84(51.24%)d1.70(30.73%)	0.000000034	4.461556773 Hartree
155	RY(19)C5 s(0.12%)p99.99(15.85%)d99.99(84.03%)	0.000000001	3.231391456 Hartree
156	RY(20)C5 s(11.74%)p4.43(52.03%)d3.09(36.23%)	0.000000010	3.557835514 Hartree
157	RY(21)C5 s(29.82%)p0.87(25.82%)d1.49(44.36%)	0.000000699	6.867762356 Hartree
158	RY(22)C5 s(25.24%)p1.38(34.91%)d1.58(39.85%)	0.000000143	5.392754298 Hartree
159	RY(1)C6 s(0.08%)p99.99(92.97%)d89.85(6.95%)	0.005613526	1.374813042 Hartree
160	RY(2)C6 s(0.03%)p99.99(99.40%)d16.19(0.56%)	0.001718507	1.360255740 Hartree
161	RY(3)C6 s(0.11%)p99.99(79.24%)d99.99(20.65%)	0.000938923	0.438546433 Hartree
162	RY(4)C6 s(20.77%)p0.18(3.72%)d3.64(75.51%)	0.000500883	2.209616855 Hartree
163	RY(5)C6 s(27.94%)p0.13(3.64%)d2.45(68.42%)	0.000436925	2.221650080 Hartree
164	RY(6)C6 s(0.46%)p70.09(32.42%)d99.99(67.11%)	0.000225835	2.867587900 Hartree
165	RY(7)C6 s(3.43%)p4.21(14.44%)d23.94(82.13%)	0.000090968	2.288100254 Hartree
166	RY(8)C6 s(20.70%)p1.94(40.24%)d1.89(39.06%)	0.000058157	1.776175926 Hartree
167	RY(9)C6 s(18.20%)p2.12(38.58%)d2.38(43.23%)	0.000037205	1.973582954 Hartree
168	RY(10)C6 s(15.96%)p2.22(35.49%)d3.04(48.55%)	0.000018937	2.887129975 Hartree
169	RY(11)C6 s(12.54%)p1.44(18.02%)d5.54(69.44%)	0.000011539	2.224201829 Hartree
170	RY(12)C6 s(23.48%)p1.62(37.98%)d1.64(38.54%)	0.000009498	1.444742096 Hartree
171	RY(13)C6 s(16.67%)p2.31(38.45%)d2.69(44.88%)	0.000005241	5.041494591 Hartree
172	RY(14)C6 s(5.41%)p6.71(36.30%)d10.78(58.30%)	0.000002860	2.755551463 Hartree
173	RY(15)C6 s(11.80%)p4.03(47.57%)d3.44(40.62%)	0.000000397	2.504938673 Hartree
174	RY(16)C6 s(1.39%)p57.39(79.52%)d13.78(19.10%)	0.000000005	2.677408813 Hartree
175	RY(17)C6 s(0.02%)p99.99(14.97%)d99.99(85.02%)	0.000000000	3.249044071 Hartree
176	RY(18)C6 s(29.44%)p1.04(30.74%)d1.35(39.82%)	0.000000177	5.425383090 Hartree
177	RY(19)C6 s(28.79%)p0.46(13.16%)d2.02(58.05%)	0.000001111	1.914343080 Hartree
178	RY(20)C6 s(6.24%)p7.86(49.10%)d7.15(44.66%)	0.000001603	1.982985149 Hartree
179	RY(21)C6 s(19.71%)p2.40(47.30%)d1.67(32.99%)	0.000000008	5.641898108 Hartree
180	RY(22)C6 s(36.95%)p1.27(46.93%)d0.44(16.11%)	0.000000574	8.094568306 Hartree
181	RY(1)C7 s(0.23%)p99.99(92.91%)d30.29(6.86%)	0.005548985	1.366467675 Hartree
182	RY(2)C7 s(0.00%)p1.00(99.55%)d0.00(0.45%)	0.001710825	1.397039100 Hartree
183	RY(3)C7 s(0.12%)p99.99(81.35%)d99.99(18.54%)	0.001178073	0.418820945 Hartree
184	RY(4)C7 s(41.94%)p0.05(2.08%)d1.33(55.97%)	0.000427975	2.137478376 Hartree
185	RY(5)C7 s(0.00%)p1.00(1.95%)d50.29(98.05%)	0.000388759	2.592747485 Hartree
186	RY(6)C7 s(0.00%)p1.00(56.07%)d0.78(43.93%)	0.000300151	1.905153680 Hartree
187	RY(7)C7 s(6.35%)p3.30(20.93%)d11.46(72.73%)	0.000090298	3.493557672 Hartree
188	RY(8)C7 s(0.00%)p1.00(70.69%)d0.41(29.31%)	0.000049476	2.280575701 Hartree
189	RY(9)C7 s(51.06%)p0.12(5.91%)d0.84(43.03%)	0.000042312	2.815715158 Hartree
190	RY(10)C7 s(25.44%)p2.15(54.63%)d0.78(19.93%)	0.000012161	1.924343652 Hartree
191	RY(11)C7 s(0.00%)p1.00(6.80%)d13.71(93.20%)	0.000009737	2.588400779 Hartree
192	RY(12)C7 s(4.34%)p13.41(58.22%)d8.62(37.44%)	0.000005826	1.896061924 Hartree
193	RY(13)C7 s(34.13%)p0.88(29.99%)d1.05(35.87%)	0.000004527	2.212909668 Hartree
194	RY(14)C7 s(0.00%)p1.00(57.19%)d0.75(42.81%)	0.000002538	2.618425845 Hartree
195	RY(15)C7 s(58.59%)p0.47(27.31%)d0.24(14.10%)	0.000001869	7.398357211 Hartree
196	RY(16)C7 s(9.94%)p1.79(17.83%)d7.27(72.23%)	0.000000805	4.409918746 Hartree
197	RY(17)C7 s(10.43%)p5.64(58.84%)d2.94(30.72%)	0.000000576	1.717423217 Hartree
198	RY(18)C7 s(0.07%)p7.02(0.53%)d99.99(99.40%)	0.000000000	3.377284294 Hartree
199	RY(19)C7 s(0.11%)p99.99(98.02%)d17.02(1.87%)	0.000000000	2.788328368 Hartree
200	RY(20)C7 s(0.00%)p1.00(8.05%)d11.42(91.95%)	0.000000449	1.967130032 Hartree
201	RY(21)C7 s(9.47%)p2.41(22.86%)d7.15(67.67%)	0.000000050	2.203584218 Hartree
202	RY(22)C7 s(47.88%)p0.59(28.48%)d0.49(23.64%)	0.000000032	9.892682028 Hartree
203	RY(1)C8 s(0.08%)p99.99(92.97%)d89.87(6.95%)	0.005613510	1.374793558 Hartree
204	RY(2)C8 s(0.04%)p99.99(99.38%)d15.92(0.58%)	0.001719352	1.359509372 Hartree
205	RY(3)C8 s(0.26%)p99.99(78.05%)d84.04(21.69%)	0.000937662	0.446410420 Hartree
206	RY(4)C8 s(20.15%)p0.26(5.14%)d3.71(74.70%)	0.000497253	2.198253411 Hartree
207	RY(5)C8 s(28.40%)p0.12(3.51%)d2.40(68.09%)	0.000438737	2.229478626 Hartree
208	RY(6)C8 s(0.46%)p70.03(32.44%)d99.99(67.10%)	0.000225851	2.867090460 Hartree
209	RY(7)C8 s(3.42%)p4.22(14.46%)d23.98(82.11%)	0.000090971	2.288476828 Hartree
210	RY(8)C8 s(20.67%)p1.95(40.21%)d1.89(39.12%)	0.000058215	1.774602492 Hartree
211	RY(9)C8 s(18.23%)p2.11(38.50%)d2.37(43.26%)	0.000037211	1.974216759 Hartree
212	RY(10)C8 s(15.96%)p2.22(35.50%)d3.04(48.54%)	0.000018938	2.886805891 Hartree
213	RY(11)C8 s(12.44%)p1.45(18.04%)d5.59(69.52%)	0.000011545	2.222726505 Hartree
214	RY(12)C8 s(23.58%)p1.61(37.93%)d1.63(38.49%)	0.000009503	1.445423227 Hartree
215	RY(13)C8 s(16.67%)p2.31(38.46%)d2.69(44.87%)	0.000005242	5.041113202 Hartree
216	RY(14)C8 s(5.40%)p6.72(36.31%)d10.79(58.29%)	0.000002861	2.753771239 Hartree
217	RY(15)C8 s(6.25%)p7.86(49.10%)d7.15(44.65%)	0.000001603	1.983679654 Hartree
218	RY(16)C8 s(1.39%)p57.37(79.52%)d13.78(19.10%)	0.000000005	2.677508964 Hartree
219	RY(17)C8 s(29.44%)p1.04(30.74%)d1.35(39.82%)	0.000000177	5.425460534 Hartree
220	RY(18)C8 s(0.02%)p99.99(14.97%)d99.99(85.02%)	0.000000000	3.249045060 Hartree
221	RY(19)C8 s(36.95%)p1.27(46.93%)d0.44(16.11%)	0.000000574	8.094686201 Hartree
222	RY(20)C8 s(28.80%)p0.46(13.16%)d2.02(58.04%)	0.000001111	1.914328026 Hartree
223	RY(21)C8 s(19.71%)p2.40(47.30%)d1.67(32.99%)	0.000000008	5.641810492 Hartree
224	RY(22)C8 s(11.80%)p4.03(47.57%)d3.44(40.62%)	0.000000397	2.505001692 Hartree
225	RY(1)H9 s(97.11%)p0.03(2.89%)	0.001302529	0.739377513 Hartree
226	RY(2)H9 s(65.17%)p0.53(34.83%)	0.000252362	2.673341175 Hartree
227	RY(3)H9 s(0.57%)p99.99(99.43%)	0.000131561	1.823344704 Hartree
228	RY(4)H9 s(3.60%)p26.77(96.40%)	0.000059417	2.210940078 Hartree
229	RY(5)H9 s(33.61%)p1.98(66.39%)	0.000035781	2.214558011 Hartree
230	RY(1)H10 s(95.36%)p0.05(4.64%)	0.001214804	0.852716718 Hartree
231	RY(2)H10 s(64.28%)p0.56(35.72%)	0.000165862	2.520864592 Hartree
232	RY(3)H10 s(0.02%)p99.99(99.98%)	0.000134463	1.804024166 Hartree
233	RY(4)H10 s(0.26%)p99.99(99.74%)	0.000042864	2.199000832 Hartree
234	RY(5)H10 s(40.15%)p1.49(59.85%)	0.000022086	2.263994857 Hartree
235	RY(1)H11 s(92.07%)p0.09(7.93%)	0.000949615	0.985166433 Hartree
236	RY(2)H11 s(31.34%)p2.19(68.66%)	0.000139638	2.077654248 Hartree
237	RY(3)H11 s(38.97%)p1.57(61.03%)	0.000136764	2.136281000 Hartree
238	RY(4)H11 s(0.00%)p1.00(100.00%)	0.000044214	2.199751202 Hartree
239	RY(5)H11 s(37.68%)p1.65(62.32%)	0.000020472	2.256391281 Hartree
240	RY(1)H12 s(95.36%)p0.05(4.64%)	0.001214804	0.852716718 Hartree
241	RY(2)H12 s(64.28%)p0.56(35.72%)	0.000165862	2.520864592 Hartree
242	RY(3)H12 s(0.02%)p99.99(99.98%)	0.000134463	1.804024166 Hartree
243	RY(4)H12 s(0.26%)p99.99(99.74%)	0.000042864	2.199000832 Hartree
244	RY(5)H12 s(40.15%)p1.49(59.85%)	0.000022086	2.263994857 Hartree
245	RY(1)H13 s(97.11%)p0.03(2.89%)	0.001302529	0.739377513 Hartree
246	RY(2)H13 s(65.17%)p0.53(34.83%)	0.000252362	2.673341175 Hartree
247	RY(3)H13 s(0.57%)p99.99(99.43%)	0.000131561	1.823344704 Hartree
248	RY(4)H13 s(3.60%)p26.77(96.40%)	0.000059417	2.210940078 Hartree
249	RY(5)H13 s(33.61%)p1.98(66.39%)	0.000035781	2.214558011 Hartree
250	RY(1)H14 s(99.73%)p0.00(0.27%)	0.000488347	0.439444508 Hartree
251	RY(2)H14 s(0.00%)p1.00(100.00%)	0.000064201	1.864788284 Hartree
252	RY(3)H14 s(7.93%)p11.61(92.07%)	0.000061439	2.290928030 Hartree
253	RY(4)H14 s(91.45%)p0.09(8.55%)	0.000038153	2.460348515 Hartree
254	RY(5)H14 s(0.96%)p99.99(99.04%)	0.000005674	2.119320205 Hartree
255	RY(1)H15 s(98.94%)p0.01(1.06%)	0.001395426	0.453750984 Hartree
256	RY(2)H15 s(25.16%)p2.97(74.84%)	0.000088440	2.079291963 Hartree
257	RY(3)H15 s(4.74%)p20.10(95.26%)	0.000064921	2.108269135 Hartree
258	RY(4)H15 s(67.23%)p0.49(32.77%)	0.000038207	2.343162825 Hartree
259	RY(5)H15 s(3.99%)p24.07(96.01%)	0.000024650	2.212527543 Hartree
260	RY(1)H16 s(98.94%)p0.01(1.06%)	0.001395426	0.453750984 Hartree
261	RY(2)H16 s(25.16%)p2.97(74.84%)	0.000088440	2.079291963 Hartree
262	RY(3)H16 s(4.74%)p20.10(95.26%)	0.000064921	2.108269135 Hartree
263	RY(4)H16 s(67.23%)p0.49(32.77%)	0.000038207	2.343162825 Hartree
264	RY(5)H16 s(3.99%)p24.07(96.01%)	0.000024650	2.212527543 Hartree

Natural Bond Orbitals

Display Range		- / 264
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	529	1.999985823	-10.175575765 Hartree
2	CR(1)C2	530	1.999985345	-10.229419775 Hartree
3	CR(1)O3	531	1.999994129	-19.140497493 Hartree
4	CR(1)C4	532	1.999985374	-10.220771210 Hartree
5	CR(1)C5	533	1.999985823	-10.175575765 Hartree
6	CR(1)C6	534	1.999986275	-10.179322680 Hartree
7	CR(1)C7	535	1.999986297	-10.175163618 Hartree
8	CR(1)C8	536	1.999986275	-10.179322680 Hartree
9	LP(1)O3	537	1.939873161	-0.492434659 Hartree
10	LP(2)O3	538	1.933386892	-0.304305743 Hartree
11	BD(1)C1-C2	539, 540	1.977788971	-0.605908896 Hartree
12	BD(1)C1-C8	541, 542	1.976088552	-0.594079728 Hartree
13	BD(2)C1-C8	543, 544	1.674541122	-0.253439888 Hartree
14	BD(1)C1-H9	545, 546	1.978282511	-0.484118647 Hartree
15	BD(1)C2-O3	547, 548	1.990292239	-0.767941979 Hartree
16	BD(1)C2-C5	549, 550	1.977812656	-0.605892184 Hartree
17	BD(2)C2-C5	551, 552	1.653618736	-0.258724319 Hartree
18	BD(1)O3-C4	553, 554	1.981067092	-0.708709559 Hartree
19	BD(1)C4-H14	555, 556	1.992121280	-0.495236662 Hartree
20	BD(1)C4-H15	557, 558	1.995893372	-0.496569653 Hartree
21	BD(1)C4-H16	559, 560	1.995893372	-0.496569653 Hartree
22	BD(1)C5-C6	561, 562	1.976085913	-0.594077369 Hartree
23	BD(1)C5-H13	563, 564	1.978275916	-0.484119267 Hartree
24	BD(1)C6-C7	565, 566	1.979202902	-0.593067000 Hartree
25	BD(2)C6-C7	567, 568	1.668925194	-0.252000693 Hartree
26	BD(1)C6-H12	569, 570	1.980993585	-0.484252125 Hartree
27	BD(1)C7-C8	571, 572	1.979202738	-0.593067744 Hartree
28	BD(1)C7-H11	573, 574	1.980706899	-0.482404018 Hartree
29	BD(1)C8-H10	575, 576	1.980993563	-0.484252148 Hartree
30	BD*(1)C1-C2		0.029345325	0.571440593 Hartree
31	BD*(1)C1-C8		0.014125666	0.575370916 Hartree
32	BD*(2)C1-C8		0.337981400	0.028254659 Hartree
33	BD*(1)C1-H9		0.013417694	0.432349235 Hartree
34	BD*(1)C2-O3		0.030010574	0.352618453 Hartree
35	BD*(1)C2-C5		0.029413097	0.571369287 Hartree
36	BD*(2)C2-C5		0.360801503	0.027326878 Hartree
37	BD*(1)O3-C4		0.008257557	0.282196494 Hartree
38	BD*(1)C4-H14		0.009614172	0.390122648 Hartree
39	BD*(1)C4-H15		0.019542424	0.377579559 Hartree
40	BD*(1)C4-H16		0.019542424	0.377579559 Hartree
41	BD*(1)C5-C6		0.014126773	0.575364123 Hartree
42	BD*(1)C5-H13		0.013417677	0.432354479 Hartree
43	BD*(1)C6-C7		0.015162052	0.575212079 Hartree
44	BD*(2)C6-C7		0.340677893	0.029080442 Hartree
45	BD*(1)C6-H12		0.014028198	0.433048883 Hartree
46	BD*(1)C7-C8		0.015161482	0.575213980 Hartree
47	BD*(1)C7-H11		0.013970797	0.436414122 Hartree
48	BD*(1)C8-H10		0.014027860	0.433049209 Hartree
49	RY(1)C1	577	0.005340841	1.435803007 Hartree
50	RY(2)C1	578	0.002298170	1.043577466 Hartree
51	RY(3)C1	579	0.001145408	0.461109587 Hartree
52	RY(4)C1	580	0.000750282	1.425119961 Hartree
53	RY(5)C1	581	0.000475672	2.167104687 Hartree
54	RY(6)C1	582	0.000240708	2.075766377 Hartree
55	RY(7)C1	583	0.000204053	2.486360721 Hartree
56	RY(8)C1	584	0.000151440	2.104432739 Hartree
57	RY(9)C1	585	0.000057738	1.737192227 Hartree
58	RY(10)C1	586	0.000041212	2.299296938 Hartree
59	RY(11)C1	587	0.000033668	1.880986215 Hartree
60	RY(12)C1	588	0.000021403	3.500872112 Hartree
61	RY(13)C1	589	0.000013230	2.157860242 Hartree
62	RY(14)C1	590	0.000006355	3.464797212 Hartree
63	RY(15)C1	591	0.000004111	3.176442603 Hartree
64	RY(16)C1	592	0.000002521	2.873811702 Hartree
65	RY(17)C1	593	0.000000410	6.345813721 Hartree
66	RY(18)C1	594	0.000000143	5.392797867 Hartree
67	RY(19)C1	595	0.000000001	3.231434800 Hartree
68	RY(20)C1	596	0.000000699	6.866665730 Hartree
69	RY(21)C1	597	0.000000010	3.557788855 Hartree
70	RY(22)C1	598	0.000000034	4.461580222 Hartree
71	RY(1)C2	599	0.006060337	1.416390804 Hartree
72	RY(2)C2	600	0.002931724	1.554481592 Hartree
73	RY(3)C2	601	0.002235199	1.009853492 Hartree
74	RY(4)C2	602	0.002004681	1.193903715 Hartree
75	RY(5)C2	603	0.001315846	2.691960054 Hartree
76	RY(6)C2	604	0.000657530	1.535402572 Hartree
77	RY(7)C2	605	0.000569626	2.423984149 Hartree
78	RY(8)C2	606	0.000333039	2.184793666 Hartree
79	RY(9)C2	607	0.000269311	1.490381218 Hartree
80	RY(10)C2	608	0.000229066	3.285551982 Hartree
81	RY(11)C2	609	0.000154263	3.502189224 Hartree
82	RY(12)C2	610	0.000043542	2.621496994 Hartree
83	RY(13)C2	611	0.000038025	2.085706893 Hartree
84	RY(14)C2	612	0.000023800	3.202262363 Hartree
85	RY(15)C2	613	0.000013875	2.139897737 Hartree
86	RY(16)C2	614	0.000007905	0.996106892 Hartree
87	RY(17)C2	615	0.000001546	3.730678806 Hartree
88	RY(18)C2	616	0.000000061	2.217506025 Hartree
89	RY(19)C2	617	0.000000048	11.512118609 Hartree
90	RY(20)C2	618	0.000000173	4.831330003 Hartree
91	RY(21)C2	619	0.000000256	4.832048709 Hartree
92	RY(22)C2	620	0.000000002	2.799548921 Hartree
93	RY(1)O3	621	0.006598107	0.647227684 Hartree
94	RY(2)O3	622	0.003287175	0.706108094 Hartree
95	RY(3)O3	623	0.000647769	1.280939617 Hartree
96	RY(4)O3	624	0.000432959	0.692426277 Hartree
97	RY(5)O3	625	0.000236732	1.999708554 Hartree
98	RY(6)O3	626	0.000093701	2.219279206 Hartree
99	RY(7)O3	627	0.000065681	1.954722001 Hartree
100	RY(8)O3	628	0.000064651	5.286894980 Hartree
101	RY(9)O3	629	0.000040208	2.202889840 Hartree
102	RY(10)O3	630	0.000023288	2.318128053 Hartree
103	RY(11)O3	631	0.000010289	2.372200165 Hartree
104	RY(12)O3	632	0.000010172	1.982384447 Hartree
105	RY(13)O3	633	0.000003833	3.209266511 Hartree
106	RY(14)O3	634	0.000000240	5.136264562 Hartree
107	RY(15)O3	635	0.000001237	3.506876968 Hartree
108	RY(16)O3	636	0.000000000	30.829496150 Hartree
109	RY(17)O3	637	0.000000064	5.470154285 Hartree
110	RY(18)O3	638	0.000000039	6.669758377 Hartree
111	RY(19)O3	639	0.000000451	5.899476635 Hartree
112	RY(20)O3	640	0.000000024	8.355036889 Hartree
113	RY(21)O3	641	0.000000403	4.878049635 Hartree
114	RY(22)O3	642	0.000000005	21.015282930 Hartree
115	RY(1)C4	643	0.002223390	1.500043119 Hartree
116	RY(2)C4	644	0.001660869	1.513808849 Hartree
117	RY(3)C4	645	0.000950627	1.036229815 Hartree
118	RY(4)C4	646	0.000305976	0.692971887 Hartree
119	RY(5)C4	647	0.000123903	3.802567852 Hartree
120	RY(6)C4	648	0.000085578	3.518031302 Hartree
121	RY(7)C4	649	0.000018128	1.886914148 Hartree
122	RY(8)C4	650	0.000015597	1.054562476 Hartree
123	RY(9)C4	651	0.000009757	6.517388920 Hartree
124	RY(10)C4	652	0.000003608	5.147776902 Hartree
125	RY(11)C4	653	0.000001142	2.707517458 Hartree
126	RY(12)C4	654	0.000002017	3.552236962 Hartree
127	RY(13)C4	655	0.000000057	4.034323354 Hartree
128	RY(14)C4	656	0.000000563	1.606932202 Hartree
129	RY(15)C4	657	0.000000013	3.568826721 Hartree
130	RY(16)C4	658	0.000000023	3.228210362 Hartree
131	RY(17)C4	659	0.000000126	1.759506208 Hartree
132	RY(18)C4	660	0.000001096	1.735458475 Hartree
133	RY(19)C4	661	0.000000312	1.869628275 Hartree
134	RY(20)C4	662	0.000000041	2.292873107 Hartree
135	RY(21)C4	663	0.000000000	3.054020758 Hartree
136	RY(22)C4	664	0.000000001	4.750341165 Hartree
137	RY(1)C5	665	0.005348754	1.434952737 Hartree
138	RY(2)C5	666	0.002295838	1.043526748 Hartree
139	RY(3)C5	667	0.001177765	0.471933476 Hartree
140	RY(4)C5	668	0.000754044	1.448886019 Hartree
141	RY(5)C5	669	0.000466057	2.121139706 Hartree
142	RY(6)C5	670	0.000240511	2.086925601 Hartree
143	RY(7)C5	671	0.000205428	2.457076213 Hartree
144	RY(8)C5	672	0.000151788	2.116766851 Hartree
145	RY(9)C5	673	0.000057380	1.752385482 Hartree
146	RY(10)C5	674	0.000041166	2.298283423 Hartree
147	RY(11)C5	675	0.000033669	1.879373115 Hartree
148	RY(12)C5	676	0.000021397	3.503997820 Hartree
149	RY(13)C5	677	0.000013228	2.160004393 Hartree
150	RY(14)C5	678	0.000006356	3.465574621 Hartree
151	RY(15)C5	679	0.000004112	3.175374074 Hartree
152	RY(16)C5	680	0.000002521	2.873545061 Hartree
153	RY(17)C5	681	0.000000410	6.345545624 Hartree
154	RY(18)C5	682	0.000000034	4.461556773 Hartree
155	RY(19)C5	683	0.000000001	3.231391456 Hartree
156	RY(20)C5	684	0.000000010	3.557835514 Hartree
157	RY(21)C5	685	0.000000699	6.867762356 Hartree
158	RY(22)C5	686	0.000000143	5.392754298 Hartree
159	RY(1)C6	687	0.005613526	1.374813042 Hartree
160	RY(2)C6	688	0.001718507	1.360255740 Hartree
161	RY(3)C6	689	0.000938923	0.438546433 Hartree
162	RY(4)C6	690	0.000500883	2.209616855 Hartree
163	RY(5)C6	691	0.000436925	2.221650080 Hartree
164	RY(6)C6	692	0.000225835	2.867587900 Hartree
165	RY(7)C6	693	0.000090968	2.288100254 Hartree
166	RY(8)C6	694	0.000058157	1.776175926 Hartree
167	RY(9)C6	695	0.000037205	1.973582954 Hartree
168	RY(10)C6	696	0.000018937	2.887129975 Hartree
169	RY(11)C6	697	0.000011539	2.224201829 Hartree
170	RY(12)C6	698	0.000009498	1.444742096 Hartree
171	RY(13)C6	699	0.000005241	5.041494591 Hartree
172	RY(14)C6	700	0.000002860	2.755551463 Hartree
173	RY(15)C6	701	0.000000397	2.504938673 Hartree
174	RY(16)C6	702	0.000000005	2.677408813 Hartree
175	RY(17)C6	703	0.000000000	3.249044071 Hartree
176	RY(18)C6	704	0.000000177	5.425383090 Hartree
177	RY(19)C6	705	0.000001111	1.914343080 Hartree
178	RY(20)C6	706	0.000001603	1.982985149 Hartree
179	RY(21)C6	707	0.000000008	5.641898108 Hartree
180	RY(22)C6	708	0.000000574	8.094568306 Hartree
181	RY(1)C7	709	0.005548985	1.366467675 Hartree
182	RY(2)C7	710	0.001710825	1.397039100 Hartree
183	RY(3)C7	711	0.001178073	0.418820945 Hartree
184	RY(4)C7	712	0.000427975	2.137478376 Hartree
185	RY(5)C7	713	0.000388759	2.592747485 Hartree
186	RY(6)C7	714	0.000300151	1.905153680 Hartree
187	RY(7)C7	715	0.000090298	3.493557672 Hartree
188	RY(8)C7	716	0.000049476	2.280575701 Hartree
189	RY(9)C7	717	0.000042312	2.815715158 Hartree
190	RY(10)C7	718	0.000012161	1.924343652 Hartree
191	RY(11)C7	719	0.000009737	2.588400779 Hartree
192	RY(12)C7	720	0.000005826	1.896061924 Hartree
193	RY(13)C7	721	0.000004527	2.212909668 Hartree
194	RY(14)C7	722	0.000002538	2.618425845 Hartree
195	RY(15)C7	723	0.000001869	7.398357211 Hartree
196	RY(16)C7	724	0.000000805	4.409918746 Hartree
197	RY(17)C7	725	0.000000576	1.717423217 Hartree
198	RY(18)C7	726	0.000000000	3.377284294 Hartree
199	RY(19)C7	727	0.000000000	2.788328368 Hartree
200	RY(20)C7	728	0.000000449	1.967130032 Hartree
201	RY(21)C7	729	0.000000050	2.203584218 Hartree
202	RY(22)C7	730	0.000000032	9.892682028 Hartree
203	RY(1)C8	731	0.005613510	1.374793558 Hartree
204	RY(2)C8	732	0.001719352	1.359509372 Hartree
205	RY(3)C8	733	0.000937662	0.446410420 Hartree
206	RY(4)C8	734	0.000497253	2.198253411 Hartree
207	RY(5)C8	735	0.000438737	2.229478626 Hartree
208	RY(6)C8	736	0.000225851	2.867090460 Hartree
209	RY(7)C8	737	0.000090971	2.288476828 Hartree
210	RY(8)C8	738	0.000058215	1.774602492 Hartree
211	RY(9)C8	739	0.000037211	1.974216759 Hartree
212	RY(10)C8	740	0.000018938	2.886805891 Hartree
213	RY(11)C8	741	0.000011545	2.222726505 Hartree
214	RY(12)C8	742	0.000009503	1.445423227 Hartree
215	RY(13)C8	743	0.000005242	5.041113202 Hartree
216	RY(14)C8	744	0.000002861	2.753771239 Hartree
217	RY(15)C8	745	0.000001603	1.983679654 Hartree
218	RY(16)C8	746	0.000000005	2.677508964 Hartree
219	RY(17)C8	747	0.000000177	5.425460534 Hartree
220	RY(18)C8	748	0.000000000	3.249045060 Hartree
221	RY(19)C8	749	0.000000574	8.094686201 Hartree
222	RY(20)C8	750	0.000001111	1.914328026 Hartree
223	RY(21)C8	751	0.000000008	5.641810492 Hartree
224	RY(22)C8	752	0.000000397	2.505001692 Hartree
225	RY(1)H9	753	0.001302529	0.739377513 Hartree
226	RY(2)H9	754	0.000252362	2.673341175 Hartree
227	RY(3)H9	755	0.000131561	1.823344704 Hartree
228	RY(4)H9	756	0.000059417	2.210940078 Hartree
229	RY(5)H9	757	0.000035781	2.214558011 Hartree
230	RY(1)H10	758	0.001214804	0.852716718 Hartree
231	RY(2)H10	759	0.000165862	2.520864592 Hartree
232	RY(3)H10	760	0.000134463	1.804024166 Hartree
233	RY(4)H10	761	0.000042864	2.199000832 Hartree
234	RY(5)H10	762	0.000022086	2.263994857 Hartree
235	RY(1)H11	763	0.000949615	0.985166433 Hartree
236	RY(2)H11	764	0.000139638	2.077654248 Hartree
237	RY(3)H11	765	0.000136764	2.136281000 Hartree
238	RY(4)H11	766	0.000044214	2.199751202 Hartree
239	RY(5)H11	767	0.000020472	2.256391281 Hartree
240	RY(1)H12	768	0.001214804	0.852716718 Hartree
241	RY(2)H12	769	0.000165862	2.520864592 Hartree
242	RY(3)H12	770	0.000134463	1.804024166 Hartree
243	RY(4)H12	771	0.000042864	2.199000832 Hartree
244	RY(5)H12	772	0.000022086	2.263994857 Hartree
245	RY(1)H13	773	0.001302529	0.739377513 Hartree
246	RY(2)H13	774	0.000252362	2.673341175 Hartree
247	RY(3)H13	775	0.000131561	1.823344704 Hartree
248	RY(4)H13	776	0.000059417	2.210940078 Hartree
249	RY(5)H13	777	0.000035781	2.214558011 Hartree
250	RY(1)H14	778	0.000488347	0.439444508 Hartree
251	RY(2)H14	779	0.000064201	1.864788284 Hartree
252	RY(3)H14	780	0.000061439	2.290928030 Hartree
253	RY(4)H14	781	0.000038153	2.460348515 Hartree
254	RY(5)H14	782	0.000005674	2.119320205 Hartree
255	RY(1)H15	783	0.001395426	0.453750984 Hartree
256	RY(2)H15	784	0.000088440	2.079291963 Hartree
257	RY(3)H15	785	0.000064921	2.108269135 Hartree
258	RY(4)H15	786	0.000038207	2.343162825 Hartree
259	RY(5)H15	787	0.000024650	2.212527543 Hartree
260	RY(1)H16	788	0.001395426	0.453750984 Hartree
261	RY(2)H16	789	0.000088440	2.079291963 Hartree
262	RY(3)H16	790	0.000064921	2.108269135 Hartree
263	RY(4)H16	791	0.000038207	2.343162825 Hartree
264	RY(5)H16	792	0.000024650	2.212527543 Hartree

Quote

THEREFORE SHALL EVIL COME UPON THEE... THOU SHALT NOT KNOW FROM WHENCE IT RISETH... AND MISCHIEF SHALL FALL UPON THEE... THOU SHALT NOT BE ABLE TO PUT IT OFF... AND DESOLATION SHALL COME UPON THEE SUDDENLY... WHICH THOU SHALT NOT KNOW... ISAIAH 47.11