WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₁₃H₂₀O
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-582.636231699 Hartree
Dipole Moment	3.4266 Debye
Server	batch (526846)
CPU time	2744.8 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	1.1063381	0.03690346673
b	0.4029245	0.01344011463
c	0.3315807	0.01106034162

Molecular Orbitals

Display Range		- / 250
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.12258 Hartree
2	-	2	-10.26497 Hartree
3	-	2	-10.20238 Hartree
4	-	2	-10.20093 Hartree
5	-	2	-10.19990 Hartree
6	-	2	-10.19185 Hartree
7	-	2	-10.18848 Hartree
8	-	2	-10.18621 Hartree
9	-	2	-10.18280 Hartree
10	-	2	-10.18234 Hartree
11	-	2	-10.18210 Hartree
12	-	2	-10.17936 Hartree
13	-	2	-10.17364 Hartree
14	-	2	-10.17256 Hartree
15	-	2	-1.02101 Hartree
16	-	2	-0.85406 Hartree
17	-	2	-0.79444 Hartree
18	-	2	-0.78922 Hartree
19	-	2	-0.75461 Hartree
20	-	2	-0.72986 Hartree
21	-	2	-0.68832 Hartree
22	-	2	-0.68295 Hartree
23	-	2	-0.67583 Hartree
24	-	2	-0.62193 Hartree
25	-	2	-0.58487 Hartree
26	-	2	-0.56460 Hartree
27	-	2	-0.51876 Hartree
28	-	2	-0.50127 Hartree
29	-	2	-0.47806 Hartree
30	-	2	-0.45813 Hartree
31	-	2	-0.45460 Hartree
32	-	2	-0.44474 Hartree
33	-	2	-0.43284 Hartree
34	-	2	-0.42855 Hartree
35	-	2	-0.42477 Hartree
36	-	2	-0.42216 Hartree
37	-	2	-0.40368 Hartree
38	-	2	-0.40116 Hartree
39	-	2	-0.39701 Hartree
40	-	2	-0.39339 Hartree
41	-	2	-0.37961 Hartree
42	-	2	-0.37137 Hartree
43	-	2	-0.36725 Hartree
44	-	2	-0.35366 Hartree
45	-	2	-0.35290 Hartree
46	-	2	-0.34788 Hartree
47	-	2	-0.34486 Hartree
48	-	2	-0.32083 Hartree
49	-	2	-0.31203 Hartree
50	-	2	-0.29933 Hartree
51	-	2	-0.28003 Hartree
52	-	2	-0.23872 Hartree
53	-	2	-0.22242 Hartree
54	-	0	-0.05501 Hartree
55	-	0	0.02876 Hartree
56	-	0	0.07579 Hartree
57	-	0	0.08338 Hartree
58	-	0	0.09732 Hartree
59	-	0	0.11143 Hartree
60	-	0	0.11696 Hartree
61	-	0	0.12547 Hartree
62	-	0	0.13462 Hartree
63	-	0	0.14093 Hartree
64	-	0	0.15227 Hartree
65	-	0	0.15656 Hartree
66	-	0	0.16028 Hartree
67	-	0	0.16443 Hartree
68	-	0	0.16925 Hartree
69	-	0	0.17648 Hartree
70	-	0	0.18376 Hartree
71	-	0	0.18575 Hartree
72	-	0	0.19174 Hartree
73	-	0	0.19848 Hartree
74	-	0	0.20524 Hartree
75	-	0	0.20821 Hartree
76	-	0	0.21345 Hartree
77	-	0	0.22620 Hartree
78	-	0	0.23162 Hartree
79	-	0	0.23609 Hartree
80	-	0	0.25123 Hartree
81	-	0	0.25731 Hartree
82	-	0	0.26168 Hartree
83	-	0	0.27526 Hartree
84	-	0	0.28140 Hartree
85	-	0	0.31184 Hartree
86	-	0	0.32294 Hartree
87	-	0	0.34301 Hartree
88	-	0	0.38764 Hartree
89	-	0	0.40571 Hartree
90	-	0	0.46801 Hartree
91	-	0	0.48790 Hartree
92	-	0	0.50087 Hartree
93	-	0	0.51052 Hartree
94	-	0	0.51655 Hartree
95	-	0	0.53459 Hartree
96	-	0	0.54070 Hartree
97	-	0	0.54374 Hartree
98	-	0	0.54883 Hartree
99	-	0	0.56878 Hartree
100	-	0	0.57990 Hartree
101	-	0	0.60065 Hartree
102	-	0	0.60796 Hartree
103	-	0	0.62083 Hartree
104	-	0	0.62587 Hartree
105	-	0	0.63514 Hartree
106	-	0	0.63916 Hartree
107	-	0	0.64210 Hartree
108	-	0	0.66195 Hartree
109	-	0	0.66997 Hartree
110	-	0	0.68789 Hartree
111	-	0	0.69909 Hartree
112	-	0	0.70502 Hartree
113	-	0	0.71912 Hartree
114	-	0	0.73623 Hartree
115	-	0	0.74303 Hartree
116	-	0	0.76174 Hartree
117	-	0	0.76789 Hartree
118	-	0	0.78128 Hartree
119	-	0	0.79425 Hartree
120	-	0	0.81127 Hartree
121	-	0	0.81971 Hartree
122	-	0	0.82663 Hartree
123	-	0	0.83171 Hartree
124	-	0	0.83752 Hartree
125	-	0	0.85228 Hartree
126	-	0	0.86381 Hartree
127	-	0	0.87719 Hartree
128	-	0	0.88529 Hartree
129	-	0	0.88935 Hartree
130	-	0	0.89729 Hartree
131	-	0	0.91007 Hartree
132	-	0	0.91533 Hartree
133	-	0	0.92270 Hartree
134	-	0	0.92772 Hartree
135	-	0	0.93125 Hartree
136	-	0	0.93187 Hartree
137	-	0	0.94452 Hartree
138	-	0	0.94663 Hartree
139	-	0	0.95102 Hartree
140	-	0	0.95620 Hartree
141	-	0	0.97201 Hartree
142	-	0	0.98165 Hartree
143	-	0	0.99422 Hartree
144	-	0	1.00324 Hartree
145	-	0	1.01549 Hartree
146	-	0	1.02394 Hartree
147	-	0	1.04730 Hartree
148	-	0	1.05220 Hartree
149	-	0	1.07770 Hartree
150	-	0	1.09798 Hartree
151	-	0	1.11562 Hartree
152	-	0	1.15965 Hartree
153	-	0	1.16954 Hartree
154	-	0	1.17816 Hartree
155	-	0	1.24370 Hartree
156	-	0	1.26356 Hartree
157	-	0	1.27522 Hartree
158	-	0	1.31203 Hartree
159	-	0	1.37180 Hartree
160	-	0	1.38095 Hartree
161	-	0	1.41121 Hartree
162	-	0	1.43137 Hartree
163	-	0	1.44157 Hartree
164	-	0	1.45389 Hartree
165	-	0	1.46360 Hartree
166	-	0	1.53396 Hartree
167	-	0	1.55211 Hartree
168	-	0	1.57015 Hartree
169	-	0	1.60914 Hartree
170	-	0	1.64431 Hartree
171	-	0	1.67785 Hartree
172	-	0	1.67887 Hartree
173	-	0	1.70120 Hartree
174	-	0	1.70640 Hartree
175	-	0	1.73872 Hartree
176	-	0	1.75294 Hartree
177	-	0	1.79294 Hartree
178	-	0	1.80444 Hartree
179	-	0	1.81329 Hartree
180	-	0	1.81990 Hartree
181	-	0	1.83822 Hartree
182	-	0	1.83976 Hartree
183	-	0	1.87017 Hartree
184	-	0	1.88913 Hartree
185	-	0	1.90835 Hartree
186	-	0	1.91866 Hartree
187	-	0	1.93067 Hartree
188	-	0	1.93350 Hartree
189	-	0	1.95835 Hartree
190	-	0	1.97913 Hartree
191	-	0	1.98170 Hartree
192	-	0	2.00751 Hartree
193	-	0	2.02293 Hartree
194	-	0	2.04214 Hartree
195	-	0	2.05062 Hartree
196	-	0	2.06501 Hartree
197	-	0	2.08776 Hartree
198	-	0	2.10383 Hartree
199	-	0	2.13284 Hartree
200	-	0	2.14499 Hartree
201	-	0	2.16561 Hartree
202	-	0	2.16865 Hartree
203	-	0	2.21276 Hartree
204	-	0	2.22167 Hartree
205	-	0	2.23465 Hartree
206	-	0	2.24202 Hartree
207	-	0	2.26177 Hartree
208	-	0	2.28195 Hartree
209	-	0	2.29297 Hartree
210	-	0	2.32047 Hartree
211	-	0	2.32976 Hartree
212	-	0	2.34540 Hartree
213	-	0	2.37421 Hartree
214	-	0	2.38746 Hartree
215	-	0	2.39232 Hartree
216	-	0	2.40490 Hartree
217	-	0	2.41927 Hartree
218	-	0	2.44890 Hartree
219	-	0	2.47091 Hartree
220	-	0	2.51779 Hartree
221	-	0	2.54546 Hartree
222	-	0	2.58174 Hartree
223	-	0	2.63624 Hartree
224	-	0	2.64991 Hartree
225	-	0	2.65260 Hartree
226	-	0	2.69319 Hartree
227	-	0	2.70630 Hartree
228	-	0	2.73121 Hartree
229	-	0	2.73987 Hartree
230	-	0	2.79789 Hartree
231	-	0	2.83762 Hartree
232	-	0	2.88243 Hartree
233	-	0	2.96804 Hartree
234	-	0	3.04175 Hartree
235	-	0	3.08278 Hartree
236	-	0	3.21530 Hartree
237	-	0	3.97048 Hartree
238	-	0	4.11690 Hartree
239	-	0	4.17650 Hartree
240	-	0	4.20289 Hartree
241	-	0	4.22379 Hartree
242	-	0	4.25162 Hartree
243	-	0	4.29034 Hartree
244	-	0	4.32340 Hartree
245	-	0	4.34505 Hartree
246	-	0	4.41251 Hartree
247	-	0	4.48948 Hartree
248	-	0	4.54163 Hartree
249	-	0	4.63292 Hartree
250	-	0	4.73235 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.45569
2	C	-0.45481
3	C	-0.48144
4	C	0.03745
5	C	-0.07538
6	C	-0.06032
7	C	-0.67268
8	H	0.23203
9	H	0.23905
10	H	0.23073
11	C	-0.67701
12	H	0.23710
13	H	0.23670
14	H	0.23610
15	C	-0.13772
16	C	-0.34024
17	C	0.54086
18	C	-0.76504
19	H	0.24728
20	H	0.24683
21	H	0.25543
22	O	-0.56031
23	H	0.22875
24	H	0.24875
25	C	-0.70273
26	H	0.23868
27	H	0.24960
28	H	0.24056
29	H	0.24673
30	H	0.24319
31	H	0.23067
32	H	0.24291
33	H	0.23341
34	H	0.24059

Natural Atomic Orbitals

Display Range		- / 250
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994134	-10.179319609 Hartree
2	C1 Val(2s)	1.025304735	-0.147052065 Hartree
3	C1 Ryd(3s)	0.000901046	1.545520700 Hartree
4	C1 Ryd(4s)	0.000035952	4.284607852 Hartree
5	C1 Val(2p)	1.086546175	-0.051691240 Hartree
6	C1 Ryd(3p)	0.002161607	0.682661515 Hartree
7	C1 Val(2p)	1.123776315	-0.056616071 Hartree
8	C1 Ryd(3p)	0.003071485	0.836144759 Hartree
9	C1 Val(2p)	1.206033497	-0.073818139 Hartree
10	C1 Ryd(3p)	0.003686440	0.874307058 Hartree
11	C1 Ryd(3d)	0.000966307	2.124399622 Hartree
12	C1 Ryd(3d)	0.000499897	1.987291904 Hartree
13	C1 Ryd(3d)	0.000664723	2.108292226 Hartree
14	C1 Ryd(3d)	0.000689514	2.178093820 Hartree
15	C1 Ryd(3d)	0.001359424	2.175843254 Hartree
16	C2 Cor(1s)	1.999994024	-10.182296813 Hartree
17	C2 Val(2s)	1.029610644	-0.151003970 Hartree
18	C2 Ryd(3s)	0.000483054	1.474592025 Hartree
19	C2 Ryd(4s)	0.000041577	4.327229498 Hartree
20	C2 Val(2p)	1.195838018	-0.070612812 Hartree
21	C2 Ryd(3p)	0.004178878	0.863050678 Hartree
22	C2 Val(2p)	1.037003673	-0.040620673 Hartree
23	C2 Ryd(3p)	0.001745763	0.645113491 Hartree
24	C2 Val(2p)	1.180047231	-0.066490088 Hartree
25	C2 Ryd(3p)	0.001856808	0.711193376 Hartree
26	C2 Ryd(3d)	0.000625359	2.094131938 Hartree
27	C2 Ryd(3d)	0.000407311	1.975984609 Hartree
28	C2 Ryd(3d)	0.000560131	2.121907394 Hartree
29	C2 Ryd(3d)	0.001022300	2.163269387 Hartree
30	C2 Ryd(3d)	0.001398714	2.180337485 Hartree
31	C3 Cor(1s)	1.999994135	-10.188439736 Hartree
32	C3 Val(2s)	1.032719081	-0.154785595 Hartree
33	C3 Ryd(3s)	0.000631921	1.482925708 Hartree
34	C3 Ryd(4s)	0.000039856	4.322962595 Hartree
35	C3 Val(2p)	1.062400577	-0.047547234 Hartree
36	C3 Ryd(3p)	0.001607841	0.657066760 Hartree
37	C3 Val(2p)	1.162571215	-0.069696012 Hartree
38	C3 Ryd(3p)	0.002872045	0.724782796 Hartree
39	C3 Val(2p)	1.212484293	-0.081888062 Hartree
40	C3 Ryd(3p)	0.001918656	0.816353176 Hartree
41	C3 Ryd(3d)	0.000524927	2.176357266 Hartree
42	C3 Ryd(3d)	0.000734695	2.019244741 Hartree
43	C3 Ryd(3d)	0.001163312	2.162725048 Hartree
44	C3 Ryd(3d)	0.000926385	2.184333349 Hartree
45	C3 Ryd(3d)	0.000855371	2.058709227 Hartree
46	C4 Cor(1s)	1.999996658	-10.200886883 Hartree
47	C4 Val(2s)	0.885849739	-0.064895237 Hartree
48	C4 Ryd(3s)	0.000563974	1.067682914 Hartree
49	C4 Ryd(4s)	0.000058818	4.289838801 Hartree
50	C4 Val(2p)	1.036153774	-0.013455735 Hartree
51	C4 Ryd(3p)	0.003550397	1.058705903 Hartree
52	C4 Val(2p)	1.072234411	0.006346442 Hartree
53	C4 Ryd(3p)	0.002138325	0.919198525 Hartree
54	C4 Val(2p)	0.956134755	-0.087607679 Hartree
55	C4 Ryd(3p)	0.002501817	0.740436209 Hartree
56	C4 Ryd(3d)	0.000774388	2.388840241 Hartree
57	C4 Ryd(3d)	0.000368637	1.963468556 Hartree
58	C4 Ryd(3d)	0.000905237	2.015490020 Hartree
59	C4 Ryd(3d)	0.000860283	2.407409869 Hartree
60	C4 Ryd(3d)	0.000461215	2.206571230 Hartree
61	C5 Cor(1s)	1.999995994	-10.191838141 Hartree
62	C5 Val(2s)	0.872408475	-0.045411496 Hartree
63	C5 Ryd(3s)	0.001469814	1.090241403 Hartree
64	C5 Ryd(4s)	0.000055469	4.364189414 Hartree
65	C5 Val(2p)	1.053726714	-0.007469686 Hartree
66	C5 Ryd(3p)	0.004012181	1.158505849 Hartree
67	C5 Val(2p)	1.092625814	-0.002485977 Hartree
68	C5 Ryd(3p)	0.003590847	1.022444646 Hartree
69	C5 Val(2p)	1.039941585	-0.090613220 Hartree
70	C5 Ryd(3p)	0.004257217	0.789005099 Hartree
71	C5 Ryd(3d)	0.000777240	2.400710061 Hartree
72	C5 Ryd(3d)	0.000309837	1.977901174 Hartree
73	C5 Ryd(3d)	0.000771710	2.017712608 Hartree
74	C5 Ryd(3d)	0.000899033	2.473295989 Hartree
75	C5 Ryd(3d)	0.000542478	2.272583633 Hartree
76	C6 Cor(1s)	1.999993184	-10.202321648 Hartree
77	C6 Val(2s)	0.914352527	-0.114622982 Hartree
78	C6 Ryd(3s)	0.000287986	2.045280318 Hartree
79	C6 Ryd(4s)	0.000028745	4.145696943 Hartree
80	C6 Val(2p)	1.044891404	-0.048502566 Hartree
81	C6 Ryd(3p)	0.002468834	0.898683994 Hartree
82	C6 Val(2p)	1.040675642	-0.047547085 Hartree
83	C6 Ryd(3p)	0.003198755	0.914979500 Hartree
84	C6 Val(2p)	1.048386666	-0.052799365 Hartree
85	C6 Ryd(3p)	0.002262627	0.915255177 Hartree
86	C6 Ryd(3d)	0.000852547	2.251444138 Hartree
87	C6 Ryd(3d)	0.000521698	2.012255570 Hartree
88	C6 Ryd(3d)	0.000911272	2.280139351 Hartree
89	C6 Ryd(3d)	0.000627354	2.240577746 Hartree
90	C6 Ryd(3d)	0.000862724	2.264963172 Hartree
91	C7 Cor(1s)	1.999994396	-10.172524850 Hartree
92	C7 Val(2s)	1.099008249	-0.174482355 Hartree
93	C7 Ryd(3s)	0.000622092	1.447583735 Hartree
94	C7 Ryd(4s)	0.000017791	4.164096448 Hartree
95	C7 Val(2p)	1.243636801	-0.078099521 Hartree
96	C7 Ryd(3p)	0.002065893	0.739559211 Hartree
97	C7 Val(2p)	1.211409153	-0.073535788 Hartree
98	C7 Ryd(3p)	0.001854527	0.716651189 Hartree
99	C7 Val(2p)	1.108111987	-0.055961815 Hartree
100	C7 Ryd(3p)	0.001613029	0.615571633 Hartree
101	C7 Ryd(3d)	0.001080426	2.086948313 Hartree
102	C7 Ryd(3d)	0.000252255	1.915975668 Hartree
103	C7 Ryd(3d)	0.001125449	2.162627304 Hartree
104	C7 Ryd(3d)	0.000885548	2.037470889 Hartree
105	C7 Ryd(3d)	0.001005046	2.167632009 Hartree
106	H8 Val(1s)	0.767119709	0.106561352 Hartree
107	H8 Ryd(2s)	0.000851405	0.715254269 Hartree
108	H9 Val(1s)	0.760063584	0.109529542 Hartree
109	H9 Ryd(2s)	0.000886298	0.711857643 Hartree
110	H10 Val(1s)	0.768244346	0.101307102 Hartree
111	H10 Ryd(2s)	0.001021691	0.687765071 Hartree
112	C11 Cor(1s)	1.999994404	-10.173601886 Hartree
113	C11 Val(2s)	1.097669661	-0.175553679 Hartree
114	C11 Ryd(3s)	0.000517318	1.452201858 Hartree
115	C11 Ryd(4s)	0.000018582	4.156824295 Hartree
116	C11 Val(2p)	1.245497858	-0.080998893 Hartree
117	C11 Ryd(3p)	0.001941904	0.762210781 Hartree
118	C11 Val(2p)	1.161596375	-0.066284362 Hartree
119	C11 Ryd(3p)	0.001808068	0.694436356 Hartree
120	C11 Val(2p)	1.161661670	-0.067051904 Hartree
121	C11 Ryd(3p)	0.001970943	0.661738491 Hartree
122	C11 Ryd(3d)	0.001496162	2.202118020 Hartree
123	C11 Ryd(3d)	0.000140191	1.881709763 Hartree
124	C11 Ryd(3d)	0.000900327	2.151805836 Hartree
125	C11 Ryd(3d)	0.000440347	1.973880769 Hartree
126	C11 Ryd(3d)	0.001352721	2.174435699 Hartree
127	H12 Val(1s)	0.761973182	0.105758973 Hartree
128	H12 Ryd(2s)	0.000929081	0.681170635 Hartree
129	H13 Val(1s)	0.762339784	0.102791074 Hartree
130	H13 Ryd(2s)	0.000962828	0.687550696 Hartree
131	H14 Val(1s)	0.763112878	0.109012964 Hartree
132	H14 Ryd(2s)	0.000791683	0.730517754 Hartree
133	C15 Cor(1s)	1.999995921	-10.199855487 Hartree
134	C15 Val(2s)	0.964354132	-0.089396132 Hartree
135	C15 Ryd(3s)	0.001478767	1.110067323 Hartree
136	C15 Ryd(4s)	0.000066233	4.246627786 Hartree
137	C15 Val(2p)	1.060124404	0.011415421 Hartree
138	C15 Ryd(3p)	0.004592201	0.894565617 Hartree
139	C15 Val(2p)	1.109312285	-0.066655284 Hartree
140	C15 Ryd(3p)	0.004422647	0.949165519 Hartree
141	C15 Val(2p)	0.988447938	-0.081859547 Hartree
142	C15 Ryd(3p)	0.001214765	0.751091093 Hartree
143	C15 Ryd(3d)	0.000749734	2.296784426 Hartree
144	C15 Ryd(3d)	0.000805789	2.154671418 Hartree
145	C15 Ryd(3d)	0.000848175	2.100985087 Hartree
146	C15 Ryd(3d)	0.000827125	2.336003699 Hartree
147	C15 Ryd(3d)	0.000483543	2.009118191 Hartree
148	C16 Cor(1s)	1.999996142	-10.186191793 Hartree
149	C16 Val(2s)	0.999104507	-0.106727655 Hartree
150	C16 Ryd(3s)	0.001364565	1.079358751 Hartree
151	C16 Ryd(4s)	0.000079477	4.237764788 Hartree
152	C16 Val(2p)	1.076985278	-0.016310637 Hartree
153	C16 Ryd(3p)	0.003140663	0.809526448 Hartree
154	C16 Val(2p)	1.144407700	-0.067701619 Hartree
155	C16 Ryd(3p)	0.003096634	0.962240180 Hartree
156	C16 Val(2p)	1.106402148	-0.083132291 Hartree
157	C16 Ryd(3p)	0.002311214	0.819306706 Hartree
158	C16 Ryd(3d)	0.000616014	2.230473214 Hartree
159	C16 Ryd(3d)	0.000467927	2.116617256 Hartree
160	C16 Ryd(3d)	0.000937925	2.166462739 Hartree
161	C16 Ryd(3d)	0.000842259	2.260657530 Hartree
162	C16 Ryd(3d)	0.000488125	1.995640067 Hartree
163	C17 Cor(1s)	1.999996077	-10.264939718 Hartree
164	C17 Val(2s)	0.856839468	-0.099224661 Hartree
165	C17 Ryd(3s)	0.004090278	1.252091622 Hartree
166	C17 Ryd(4s)	0.000202773	3.766532522 Hartree
167	C17 Val(2p)	0.996905588	-0.006097327 Hartree
168	C17 Ryd(3p)	0.004930215	0.850150505 Hartree
169	C17 Val(2p)	0.786643026	-0.001132193 Hartree
170	C17 Ryd(3p)	0.012186570	0.759278646 Hartree
171	C17 Val(2p)	0.782158147	-0.042835001 Hartree
172	C17 Ryd(3p)	0.007540047	0.724429429 Hartree
173	C17 Ryd(3d)	0.002205752	2.283557493 Hartree
174	C17 Ryd(3d)	0.001480206	2.127793257 Hartree
175	C17 Ryd(3d)	0.001025604	2.330634837 Hartree
176	C17 Ryd(3d)	0.001473426	2.293213862 Hartree
177	C17 Ryd(3d)	0.001460667	2.145024519 Hartree
178	C18 Cor(1s)	1.999994401	-10.182759906 Hartree
179	C18 Val(2s)	1.138338727	-0.201871824 Hartree
180	C18 Ryd(3s)	0.000257222	1.364428732 Hartree
181	C18 Ryd(4s)	0.000020988	4.177067571 Hartree
182	C18 Val(2p)	1.187396804	-0.081590441 Hartree
183	C18 Ryd(3p)	0.001565901	0.635341133 Hartree
184	C18 Val(2p)	1.218350602	-0.086738211 Hartree
185	C18 Ryd(3p)	0.001048799	0.622417406 Hartree
186	C18 Val(2p)	1.213357402	-0.087700121 Hartree
187	C18 Ryd(3p)	0.000577829	0.613611132 Hartree
188	C18 Ryd(3d)	0.000769089	2.038051968 Hartree
189	C18 Ryd(3d)	0.000583816	1.946586325 Hartree
190	C18 Ryd(3d)	0.000377570	1.974674325 Hartree
191	C18 Ryd(3d)	0.001106387	2.126202795 Hartree
192	C18 Ryd(3d)	0.001296776	2.158814253 Hartree
193	H19 Val(1s)	0.751953961	0.086082599 Hartree
194	H19 Ryd(2s)	0.000767631	0.658319602 Hartree
195	H20 Val(1s)	0.752388649	0.085383050 Hartree
196	H20 Ryd(2s)	0.000778084	0.658562515 Hartree
197	H21 Val(1s)	0.742961701	0.113235513 Hartree
198	H21 Ryd(2s)	0.001611167	0.653710809 Hartree
199	O22 Cor(1s)	1.999997902	-19.122484664 Hartree
200	O22 Val(2s)	1.699858048	-0.648377482 Hartree
201	O22 Ryd(3s)	0.000415850	1.911682317 Hartree
202	O22 Ryd(4s)	0.000030608	3.625828912 Hartree
203	O22 Val(2p)	1.865126407	-0.239128480 Hartree
204	O22 Ryd(3p)	0.002569226	1.208925880 Hartree
205	O22 Val(2p)	1.511616818	-0.248253843 Hartree
206	O22 Ryd(3p)	0.000340283	1.183624714 Hartree
207	O22 Val(2p)	1.467940156	-0.237809067 Hartree
208	O22 Ryd(3p)	0.000487307	1.122714022 Hartree
209	O22 Ryd(3d)	0.002160644	2.080947638 Hartree
210	O22 Ryd(3d)	0.001277056	1.975743233 Hartree
211	O22 Ryd(3d)	0.003461528	2.398021686 Hartree
212	O22 Ryd(3d)	0.002545239	2.121510285 Hartree
213	O22 Ryd(3d)	0.002482959	1.973978867 Hartree
214	H23 Val(1s)	0.770265239	0.100024715 Hartree
215	H23 Ryd(2s)	0.000987147	0.654802759 Hartree
216	H24 Val(1s)	0.748563720	0.119348460 Hartree
217	H24 Ryd(2s)	0.002687952	0.735335151 Hartree
218	C25 Cor(1s)	1.999994390	-10.182062321 Hartree
219	C25 Val(2s)	1.100685103	-0.180920283 Hartree
220	C25 Ryd(3s)	0.000261336	1.312625964 Hartree
221	C25 Ryd(4s)	0.000022911	4.262790029 Hartree
222	C25 Val(2p)	1.210582684	-0.076763094 Hartree
223	C25 Ryd(3p)	0.002114350	0.666048182 Hartree
224	C25 Val(2p)	1.148468555	-0.068113184 Hartree
225	C25 Ryd(3p)	0.001436869	0.597497267 Hartree
226	C25 Val(2p)	1.234437508	-0.087232707 Hartree
227	C25 Ryd(3p)	0.000498221	0.699972354 Hartree
228	C25 Ryd(3d)	0.000898426	2.170740832 Hartree
229	C25 Ryd(3d)	0.000926984	2.048000693 Hartree
230	C25 Ryd(3d)	0.001314733	2.129503008 Hartree
231	C25 Ryd(3d)	0.000564150	2.075545803 Hartree
232	C25 Ryd(3d)	0.000519607	1.949148114 Hartree
233	H26 Val(1s)	0.760193740	0.093035713 Hartree
234	H26 Ryd(2s)	0.001128960	0.680870463 Hartree
235	H27 Val(1s)	0.749458301	0.111806217 Hartree
236	H27 Ryd(2s)	0.000943072	0.734341146 Hartree
237	H28 Val(1s)	0.758406440	0.087847437 Hartree
238	H28 Ryd(2s)	0.001030993	0.684317432 Hartree
239	H29 Val(1s)	0.751880609	0.098007559 Hartree
240	H29 Ryd(2s)	0.001388904	0.674469304 Hartree
241	H30 Val(1s)	0.755056661	0.091740921 Hartree
242	H30 Ryd(2s)	0.001757894	0.686465523 Hartree
243	H31 Val(1s)	0.767856407	0.103519256 Hartree
244	H31 Ryd(2s)	0.001478086	0.715780557 Hartree
245	H32 Val(1s)	0.755864170	0.108240649 Hartree
246	H32 Ryd(2s)	0.001223753	0.655205345 Hartree
247	H33 Val(1s)	0.764935727	0.101490210 Hartree
248	H33 Ryd(2s)	0.001649276	0.702313460 Hartree
249	H34 Val(1s)	0.758060010	0.107551370 Hartree
250	H34 Ryd(2s)	0.001348000	0.684647134 Hartree

Natural Hybrid Orbitals

Display Range		- / 250
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994134	-10.179319609 Hartree
2	CR(1)C2 s(100.00%)	1.999994024	-10.182296813 Hartree
3	CR(1)C3 s(100.00%)	1.999994135	-10.188439736 Hartree
4	CR(1)C4 s(100.00%)	1.999996658	-10.200886883 Hartree
5	CR(1)C5 s(100.00%)	1.999995994	-10.191838141 Hartree
6	CR(1)C6 s(100.00%)	1.999993184	-10.202321648 Hartree
7	CR(1)C7 s(100.00%)	1.999994396	-10.172524850 Hartree
8	CR(1)C11 s(100.00%)	1.999994404	-10.173601886 Hartree
9	CR(1)C15 s(100.00%)	1.999995921	-10.199855487 Hartree
10	CR(1)C16 s(100.00%)	1.999996142	-10.186191793 Hartree
11	CR(1)C17 s(100.00%)	1.999996077	-10.264939718 Hartree
12	CR(1)C18 s(100.00%)	1.999994401	-10.182759906 Hartree
13	CR(1)O22 s(100.00%)	1.999997902	-19.122484664 Hartree
14	CR(1)C25 s(100.00%)	1.999994390	-10.182062321 Hartree
15	LP(1)O22 s(57.81%)p0.73(42.15%)d0.00(0.05%)	1.978144019	-0.531551786 Hartree
16	LP(2)O22 s(0.02%)p99.99(99.81%)d11.26(0.17%)	1.886122444	-0.240720727 Hartree
17	BD(1)C1(C2) 1s(27.18%)p2.68(72.77%)d0.00(0.05%)	1.001182721	-0.052718591 Hartree
18	BD(1)C2(C1) 2s(27.06%)p2.69(72.89%)d0.00(0.05%)	0.997367568	-0.050884041 Hartree
19	BD(1)C1(C6) 1s(27.48%)p2.64(72.47%)d0.00(0.06%)	0.979974352	-0.051728189 Hartree
20	BD(1)C6(C1) 6s(25.59%)p2.91(74.37%)d0.00(0.05%)	1.017247715	-0.063464652 Hartree
21	BD(1)C1(H33) 1s(22.32%)p3.48(77.59%)d0.00(0.09%)	1.230208496	-0.104968163 Hartree
22	BD(1)H33(C1) 33s(100.00%)	0.764930294	0.103040773 Hartree
23	BD(1)C1(H34) 1s(22.95%)p3.35(76.96%)d0.00(0.09%)	1.235544422	-0.104948075 Hartree
24	BD(1)H34(C1) 34s(100.00%)	0.758056874	0.108737865 Hartree
25	BD(1)C2(C3) 2s(26.70%)p2.74(73.25%)d0.00(0.05%)	0.985901395	-0.050215649 Hartree
26	BD(1)C3(C2) 3s(28.06%)p2.56(71.90%)d0.00(0.05%)	1.010568087	-0.059596530 Hartree
27	BD(1)C2(H31) 2s(22.79%)p3.38(77.12%)d0.00(0.09%)	1.228504189	-0.105653099 Hartree
28	BD(1)H31(C2) 31s(100.00%)	0.767850946	0.105079798 Hartree
29	BD(1)C2(H32) 2s(23.39%)p3.27(76.53%)d0.00(0.08%)	1.236379938	-0.105675804 Hartree
30	BD(1)H32(C2) 32s(100.00%)	0.755862131	0.109199909 Hartree
31	BD(1)C3(C4) 3s(27.53%)p2.63(72.41%)d0.00(0.06%)	0.997342371	-0.050008065 Hartree
32	BD(1)C4(C3) 4s(30.56%)p2.27(69.39%)d0.00(0.05%)	1.001470311	-0.045708315 Hartree
33	BD(1)C3(H29) 3s(22.53%)p3.43(77.38%)d0.00(0.08%)	1.234766121	-0.112528433 Hartree
34	BD(1)H29(C3) 29s(100.00%)	0.751876065	0.099440384 Hartree
35	BD(1)C3(H30) 3s(21.86%)p3.57(78.06%)d0.00(0.09%)	1.231975823	-0.115640252 Hartree
36	BD(1)H30(C3) 30s(100.00%)	0.755046993	0.093829550 Hartree
37	BD(1)C4(C5) 4s(38.01%)p1.63(61.93%)d0.00(0.06%)	0.992804025	0.036611595 Hartree
38	BD(1)C5(C4) 5s(37.57%)p1.66(62.38%)d0.00(0.05%)	1.009890065	0.027681788 Hartree
39	BD(2)C4(C5) 4s(0.33%)p99.99(99.59%)d0.22(0.07%)	0.950329405	-0.089098515 Hartree
40	BD(2)C5(C4) 5s(0.43%)p99.99(99.52%)d0.13(0.05%)	1.040681814	-0.090150350 Hartree
41	BD(1)C4(C25) 4s(31.03%)p2.22(68.92%)d0.00(0.05%)	1.007846531	-0.053509526 Hartree
42	BD(1)C25(C4) 25s(28.88%)p2.46(71.06%)d0.00(0.06%)	0.989630041	-0.051036511 Hartree
43	BD(1)C5(C6) 5s(30.88%)p2.24(69.07%)d0.00(0.05%)	1.004449377	-0.048432334 Hartree
44	BD(1)C6(C5) 6s(25.08%)p2.99(74.86%)d0.00(0.06%)	0.992689498	-0.053370502 Hartree
45	BD(1)C5(C15) 5s(31.05%)p2.22(68.89%)d0.00(0.06%)	1.006517364	-0.028826665 Hartree
46	BD(1)C15(C5) 15s(34.59%)p1.89(65.35%)d0.00(0.06%)	0.991031329	-0.024101209 Hartree
47	BD(1)C6(C7) 6s(24.56%)p3.07(75.40%)d0.00(0.05%)	1.020044574	-0.069634286 Hartree
48	BD(1)C7(C6) 7s(28.79%)p2.47(71.15%)d0.00(0.06%)	0.975137920	-0.055331879 Hartree
49	BD(1)C6(C11) 6s(24.77%)p3.04(75.18%)d0.00(0.05%)	1.020348818	-0.069113401 Hartree
50	BD(1)C11(C6) 11s(28.79%)p2.47(71.16%)d0.00(0.06%)	0.971603438	-0.056083163 Hartree
51	BD(1)C7(H8) 7s(23.80%)p3.20(76.11%)d0.00(0.09%)	1.229276516	-0.103303543 Hartree
52	BD(1)H8(C7) 8s(100.00%)	0.767119382	0.106943056 Hartree
53	BD(1)C7(H9) 7s(23.84%)p3.19(76.07%)d0.00(0.09%)	1.234998490	-0.104607564 Hartree
54	BD(1)H9(C7) 9s(100.00%)	0.760063022	0.110033731 Hartree
55	BD(1)C7(H10) 7s(23.50%)p3.25(76.41%)d0.00(0.09%)	1.227757073	-0.104630628 Hartree
56	BD(1)H10(C7) 10s(100.00%)	0.768243332	0.101977080 Hartree
57	BD(1)C11(H12) 11s(23.68%)p3.22(76.23%)d0.00(0.09%)	1.234270716	-0.107177783 Hartree
58	BD(1)H12(C11) 12s(100.00%)	0.761972725	0.106211251 Hartree
59	BD(1)C11(H13) 11s(23.37%)p3.28(76.55%)d0.00(0.09%)	1.231856632	-0.105965409 Hartree
60	BD(1)H13(C11) 13s(100.00%)	0.762339096	0.103345630 Hartree
61	BD(1)C11(H14) 11s(24.09%)p3.15(75.82%)d0.00(0.09%)	1.233893173	-0.106261790 Hartree
62	BD(1)H14(C11) 14s(100.00%)	0.763112422	0.109466928 Hartree
63	BD(1)C15(C16) 15s(37.87%)p1.64(62.06%)d0.00(0.07%)	1.000281367	0.024229269 Hartree
64	BD(1)C16(C15) 16s(38.29%)p1.61(61.64%)d0.00(0.06%)	0.993751196	0.027329411 Hartree
65	BD(2)C15(C16) 15s(0.11%)p99.99(99.82%)d0.62(0.07%)	0.886398369	-0.100649584 Hartree
66	BD(2)C16(C15) 16s(0.11%)p99.99(99.85%)d0.41(0.04%)	1.056725098	-0.110541593 Hartree
67	BD(1)C15(H24) 15s(27.41%)p2.65(72.51%)d0.00(0.08%)	1.248758883	-0.109589053 Hartree
68	BD(1)H24(C15) 24s(100.00%)	0.748537933	0.122654011 Hartree
69	BD(1)C16(C17) 16s(32.04%)p2.12(67.90%)d0.00(0.06%)	1.052270868	-0.058219868 Hartree
70	BD(1)C17(C16) 17s(34.92%)p1.86(65.01%)d0.00(0.06%)	0.992448708	-0.050394130 Hartree
71	BD(1)C16(H23) 16s(29.53%)p2.38(70.39%)d0.00(0.08%)	1.228328792	-0.114576314 Hartree
72	BD(1)H23(C16) 23s(100.00%)	0.770261319	0.101265956 Hartree
73	BD(1)C17(C18) 17s(34.00%)p1.94(65.95%)d0.00(0.06%)	0.992800798	-0.070003567 Hartree
74	BD(1)C18(C17) 18s(27.48%)p2.64(72.45%)d0.00(0.06%)	1.052319168	-0.080506786 Hartree
75	BD(1)C17(O22) 17s(30.95%)p2.23(68.88%)d0.01(0.17%)	0.688262014	0.099346985 Hartree
76	BD(1)O22(C17) 22s(42.16%)p1.36(57.54%)d0.01(0.31%)	1.319876653	-0.374530144 Hartree
77	BD(2)C17(O22) 17s(0.00%)p1.00(99.78%)d0.00(0.22%)	0.756962738	-0.098676609 Hartree
78	BD(2)O22(C17) 22s(0.00%)p1.00(99.73%)d0.00(0.27%)	1.373090957	-0.223819982 Hartree
79	BD(1)C18(H19) 18s(23.74%)p3.21(76.18%)d0.00(0.08%)	1.229072439	-0.122004681 Hartree
80	BD(1)H19(C18) 19s(100.00%)	0.751953605	0.086482878 Hartree
81	BD(1)C18(H20) 18s(23.70%)p3.22(76.21%)d0.00(0.08%)	1.228471749	-0.122030719 Hartree
82	BD(1)H20(C18) 20s(100.00%)	0.752388298	0.085780647 Hartree
83	BD(1)C18(H21) 18s(25.05%)p2.99(74.88%)d0.00(0.08%)	1.252104895	-0.117281484 Hartree
84	BD(1)H21(C18) 21s(100.00%)	0.742960555	0.113969292 Hartree
85	BD(1)C25(H26) 25s(23.24%)p3.30(76.68%)d0.00(0.09%)	1.232443744	-0.113888012 Hartree
86	BD(1)H26(C25) 26s(100.00%)	0.760191217	0.094094025 Hartree
87	BD(1)C25(H27) 25s(24.87%)p3.02(75.05%)d0.00(0.08%)	1.247724922	-0.113681071 Hartree
88	BD(1)H27(C25) 27s(100.00%)	0.749456963	0.112596618 Hartree
89	BD(1)C25(H28) 25s(22.98%)p3.35(76.94%)d0.00(0.08%)	1.229189410	-0.117474108 Hartree
90	BD(1)H28(C25) 28s(100.00%)	0.758404415	0.088804274 Hartree
91	RY(1)C1 s(0.19%)p99.99(93.53%)d32.43(6.27%)	0.004539350	1.144000059 Hartree
92	RY(2)C1 s(6.55%)p12.52(82.00%)d1.75(11.45%)	0.002249654	0.958732642 Hartree
93	RY(3)C1 s(17.85%)p3.86(68.81%)d0.75(13.34%)	0.001064629	1.108912222 Hartree
94	RY(4)C1 s(65.58%)p0.27(17.43%)d0.26(16.98%)	0.000602821	1.524775532 Hartree
95	RY(5)C1 s(3.96%)p0.50(1.97%)d23.74(94.07%)	0.000189834	1.928588803 Hartree
96	RY(6)C1 s(18.28%)p0.75(13.72%)d3.72(68.00%)	0.000059137	2.326113775 Hartree
97	RY(7)C1 s(2.36%)p4.80(11.33%)d36.58(86.31%)	0.000049954	2.023764773 Hartree
98	RY(8)C1 s(1.70%)p2.31(3.91%)d55.58(94.39%)	0.000017037	2.027905869 Hartree
99	RY(9)C1 s(7.13%)p0.59(4.22%)d12.44(88.66%)	0.000012451	2.101011513 Hartree
100	RY(10)C1 s(76.47%)p0.04(3.28%)d0.26(20.24%)	0.000002259	3.638543023 Hartree
101	RY(1)C2 s(1.12%)p81.76(91.76%)d6.35(7.12%)	0.003866447	1.124906605 Hartree
102	RY(2)C2 s(4.66%)p15.53(72.38%)d4.92(22.95%)	0.001342664	1.015216138 Hartree
103	RY(3)C2 s(0.32%)p99.99(92.97%)d21.12(6.71%)	0.000822614	0.748852591 Hartree
104	RY(4)C2 s(70.53%)p0.11(7.92%)d0.31(21.55%)	0.000256745	1.721579295 Hartree
105	RY(5)C2 s(2.51%)p0.40(1.01%)d38.47(96.48%)	0.000186219	1.901606010 Hartree
106	RY(6)C2 s(18.35%)p0.62(11.30%)d3.84(70.36%)	0.000089400	2.358246359 Hartree
107	RY(7)C2 s(3.04%)p2.97(9.03%)d28.90(87.93%)	0.000082746	2.131716881 Hartree
108	RY(8)C2 s(32.43%)p0.19(6.23%)d1.89(61.34%)	0.000009536	2.030461229 Hartree
109	RY(9)C2 s(2.89%)p0.55(1.58%)d33.11(95.53%)	0.000007691	2.066115784 Hartree
110	RY(10)C2 s(64.21%)p0.09(6.03%)d0.46(29.75%)	0.000002309	3.441810040 Hartree
111	RY(1)C3 s(0.02%)p99.99(91.58%)d99.99(8.40%)	0.003256113	0.984436098 Hartree
112	RY(2)C3 s(8.17%)p9.35(76.35%)d1.90(15.48%)	0.001821850	1.087885392 Hartree
113	RY(3)C3 s(5.39%)p14.31(77.14%)d3.24(17.46%)	0.001014823	0.975880935 Hartree
114	RY(4)C3 s(12.04%)p0.14(1.69%)d7.17(86.27%)	0.000367768	1.912178124 Hartree
115	RY(5)C3 s(66.30%)p0.10(6.73%)d0.41(26.96%)	0.000232238	1.779434444 Hartree
116	RY(6)C3 s(3.78%)p2.85(10.79%)d22.60(85.43%)	0.000060593	2.038248265 Hartree
117	RY(7)C3 s(30.33%)p0.44(13.38%)d1.86(56.29%)	0.000025135	2.598994314 Hartree
118	RY(8)C3 s(27.27%)p0.06(1.74%)d2.60(70.99%)	0.000009975	2.565313184 Hartree
119	RY(9)C3 s(21.30%)p0.51(10.92%)d3.18(67.78%)	0.000005804	2.399985411 Hartree
120	RY(10)C3 s(25.42%)p0.39(9.93%)d2.54(64.65%)	0.000003476	2.246960877 Hartree
121	RY(1)C4 s(0.10%)p99.99(92.23%)d80.17(7.67%)	0.003917376	1.260623861 Hartree
122	RY(2)C4 s(1.19%)p72.26(85.97%)d10.79(12.84%)	0.002916137	0.900946071 Hartree
123	RY(3)C4 s(11.49%)p7.09(81.40%)d0.62(7.11%)	0.002296312	1.015840404 Hartree
124	RY(4)C4 s(39.97%)p0.01(0.51%)d1.49(59.52%)	0.000402332	1.895878998 Hartree
125	RY(5)C4 s(2.74%)p1.47(4.01%)d34.08(93.25%)	0.000243952	1.900725189 Hartree
126	RY(6)C4 s(22.30%)p0.46(10.23%)d3.02(67.46%)	0.000144895	1.986486714 Hartree
127	RY(7)C4 s(33.63%)p0.34(11.32%)d1.64(55.05%)	0.000108507	2.248665667 Hartree
128	RY(8)C4 s(6.72%)p1.33(8.92%)d12.56(84.37%)	0.000047812	2.150450688 Hartree
129	RY(9)C4 s(70.26%)p0.06(4.51%)d0.36(25.24%)	0.000025141	3.134525355 Hartree
130	RY(10)C4 s(11.67%)p0.09(1.07%)d7.48(87.26%)	0.000003034	2.555591870 Hartree
131	RY(1)C5 s(0.09%)p99.99(94.88%)d53.09(5.02%)	0.005526759	0.972793393 Hartree
132	RY(2)C5 s(0.61%)p99.99(91.44%)d13.12(7.96%)	0.003981213	1.256912590 Hartree
133	RY(3)C5 s(3.16%)p28.39(89.74%)d2.25(7.10%)	0.002575946	1.118088163 Hartree
134	RY(4)C5 s(95.25%)p0.03(2.77%)d0.02(1.98%)	0.001023049	1.110351871 Hartree
135	RY(5)C5 s(0.67%)p3.31(2.22%)d99.99(97.11%)	0.000398784	2.091414626 Hartree
136	RY(6)C5 s(0.05%)p99.99(6.43%)d99.99(93.53%)	0.000159432	2.216597389 Hartree
137	RY(7)C5 s(2.82%)p1.93(5.44%)d32.54(91.74%)	0.000109185	2.005875736 Hartree
138	RY(8)C5 s(78.41%)p0.02(1.20%)d0.26(20.39%)	0.000049830	3.857033759 Hartree
139	RY(9)C5 s(18.65%)p0.31(5.72%)d4.05(75.63%)	0.000016655	2.658580665 Hartree
140	RY(10)C5 s(0.37%)p0.80(0.29%)d99.99(99.34%)	0.000008941	2.272688866 Hartree
141	RY(1)C6 s(0.50%)p99.99(94.44%)d10.06(5.06%)	0.004077971	1.090721599 Hartree
142	RY(2)C6 s(2.91%)p31.96(93.06%)d1.38(4.03%)	0.002433992	1.019964313 Hartree
143	RY(3)C6 s(1.96%)p43.82(85.75%)d6.28(12.29%)	0.001704717	1.098714017 Hartree
144	RY(4)C6 s(1.95%)p0.06(0.12%)d50.18(97.93%)	0.000541218	2.133499767 Hartree
145	RY(5)C6 s(4.59%)p0.05(0.24%)d20.72(95.17%)	0.000406234	2.060777358 Hartree
146	RY(6)C6 s(13.16%)p0.12(1.63%)d6.47(85.21%)	0.000326543	2.138844181 Hartree
147	RY(7)C6 s(14.09%)p0.55(7.75%)d5.55(78.16%)	0.000288981	2.095062569 Hartree
148	RY(8)C6 s(7.99%)p0.56(4.47%)d10.96(87.54%)	0.000123002	2.320987111 Hartree
149	RY(9)C6 s(55.89%)p0.22(12.48%)d0.57(31.63%)	0.000073289	1.906846333 Hartree
150	RY(10)C6 s(96.97%)p0.00(0.25%)d0.03(2.78%)	0.000022229	4.095969506 Hartree
151	RY(1)C7 s(0.00%)p1.00(89.90%)d0.11(10.10%)	0.002422053	0.912420265 Hartree
152	RY(2)C7 s(1.49%)p59.98(89.10%)d6.34(9.42%)	0.002098835	0.912108851 Hartree
153	RY(3)C7 s(67.91%)p0.44(29.56%)d0.04(2.53%)	0.000836849	1.255365638 Hartree
154	RY(4)C7 s(31.34%)p2.09(65.62%)d0.10(3.04%)	0.000078487	1.020447097 Hartree
155	RY(5)C7 s(0.08%)p99.99(12.56%)d99.99(87.35%)	0.000045732	1.924187672 Hartree
156	RY(6)C7 s(0.57%)p5.16(2.97%)d99.99(96.46%)	0.000013221	2.046419097 Hartree
157	RY(7)C7 s(1.91%)p0.20(0.39%)d51.09(97.70%)	0.000009076	2.073802675 Hartree
158	RY(8)C7 s(0.19%)p19.04(3.59%)d99.99(96.22%)	0.000010073	1.884613116 Hartree
159	RY(9)C7 s(3.04%)p1.44(4.37%)d30.45(92.59%)	0.000002725	2.086943731 Hartree
160	RY(10)C7 s(93.54%)p0.02(2.19%)d0.05(4.27%)	0.000001196	3.923602391 Hartree
161	RY(1)H8 s(100.00%)	0.000851732	0.714872565 Hartree
162	RY(1)H9 s(100.00%)	0.000886861	0.711353454 Hartree
163	RY(1)H10 s(100.00%)	0.001022705	0.687095092 Hartree
164	RY(1)C11 s(0.40%)p99.99(89.72%)d24.78(9.88%)	0.002546046	0.924081812 Hartree
165	RY(2)C11 s(0.03%)p99.99(89.76%)d99.99(10.21%)	0.001991681	0.944220634 Hartree
166	RY(3)C11 s(69.33%)p0.42(28.90%)d0.03(1.77%)	0.000709014	1.277965378 Hartree
167	RY(4)C11 s(27.15%)p2.23(60.43%)d0.46(12.42%)	0.000055417	1.195698157 Hartree
168	RY(5)C11 s(5.68%)p2.62(14.87%)d13.98(79.45%)	0.000042787	1.828496385 Hartree
169	RY(6)C11 s(0.13%)p24.07(3.17%)d99.99(96.70%)	0.000019688	2.011110822 Hartree
170	RY(7)C11 s(0.34%)p1.28(0.44%)d99.99(99.22%)	0.000012412	1.986013376 Hartree
171	RY(8)C11 s(1.37%)p1.94(2.66%)d70.07(95.98%)	0.000007684	2.080507318 Hartree
172	RY(9)C11 s(0.43%)p14.38(6.15%)d99.99(93.43%)	0.000002570	2.032415635 Hartree
173	RY(10)C11 s(95.22%)p0.04(4.16%)d0.01(0.62%)	0.000000870	3.816451659 Hartree
174	RY(1)H12 s(100.00%)	0.000929538	0.680718357 Hartree
175	RY(1)H13 s(100.00%)	0.000963516	0.686996140 Hartree
176	RY(1)H14 s(100.00%)	0.000792138	0.730063790 Hartree
177	RY(1)C15 s(1.00%)p95.23(94.88%)d4.14(4.13%)	0.005847753	1.137430006 Hartree
178	RY(2)C15 s(0.05%)p99.99(96.68%)d68.17(3.27%)	0.003312468	0.894901510 Hartree
179	RY(3)C15 s(8.18%)p6.47(52.92%)d4.76(38.90%)	0.000878824	1.310993589 Hartree
180	RY(4)C15 s(78.46%)p0.02(1.77%)d0.25(19.76%)	0.000693288	1.297049330 Hartree
181	RY(5)C15 s(13.75%)p2.67(36.76%)d3.60(49.49%)	0.000354977	1.553034252 Hartree
182	RY(6)C15 s(5.10%)p1.36(6.92%)d17.24(87.98%)	0.000067273	2.273100795 Hartree
183	RY(7)C15 s(39.68%)p0.17(6.83%)d1.35(53.48%)	0.000058218	2.883967011 Hartree
184	RY(8)C15 s(46.20%)p0.04(1.75%)d1.13(52.06%)	0.000023302	3.337630761 Hartree
185	RY(9)C15 s(2.77%)p0.45(1.23%)d34.63(95.99%)	0.000016134	2.135290531 Hartree
186	RY(10)C15 s(4.83%)p0.11(0.51%)d19.59(94.66%)	0.000005553	2.009297409 Hartree
187	RY(1)C16 s(2.85%)p32.25(91.83%)d1.87(5.33%)	0.004420416	1.202292064 Hartree
188	RY(2)C16 s(2.17%)p43.23(93.98%)d1.77(3.85%)	0.002686106	0.906575195 Hartree
189	RY(3)C16 s(25.04%)p2.76(69.14%)d0.23(5.83%)	0.000981622	0.881827329 Hartree
190	RY(4)C16 s(68.40%)p0.41(28.17%)d0.05(3.43%)	0.000672415	0.979611010 Hartree
191	RY(5)C16 s(1.01%)p2.63(2.65%)d95.57(96.34%)	0.000186633	1.957771850 Hartree
192	RY(6)C16 s(14.17%)p0.21(3.02%)d5.84(82.81%)	0.000148079	2.501015598 Hartree
193	RY(7)C16 s(6.30%)p1.29(8.13%)d13.57(85.56%)	0.000035044	2.303799891 Hartree
194	RY(8)C16 s(0.62%)p0.54(0.34%)d99.99(99.04%)	0.000020334	1.920231826 Hartree
195	RY(9)C16 s(75.70%)p0.03(2.09%)d0.29(22.21%)	0.000015056	3.768569494 Hartree
196	RY(10)C16 s(3.77%)p0.23(0.88%)d25.32(95.36%)	0.000002777	2.238489584 Hartree
197	RY(1)C17 s(13.17%)p6.58(86.64%)d0.01(0.19%)	0.016856669	0.804495020 Hartree
198	RY(2)C17 s(0.20%)p99.99(64.66%)d99.99(35.13%)	0.005901070	1.414446940 Hartree
199	RY(3)C17 s(0.04%)p99.99(41.59%)d99.99(58.38%)	0.002196230	1.532385257 Hartree
200	RY(4)C17 s(1.21%)p29.58(35.81%)d52.03(62.98%)	0.001934407	1.918082649 Hartree
201	RY(5)C17 s(7.78%)p2.90(22.54%)d8.96(69.68%)	0.000755484	1.645164361 Hartree
202	RY(6)C17 s(27.91%)p0.29(8.18%)d2.29(63.90%)	0.000680201	1.889904858 Hartree
203	RY(7)C17 s(66.75%)p0.06(3.90%)d0.44(29.35%)	0.000183446	1.864185837 Hartree
204	RY(8)C17 s(77.59%)p0.08(5.97%)d0.21(16.44%)	0.000132038	3.598537171 Hartree
205	RY(9)C17 s(0.65%)p46.80(30.22%)d99.99(69.14%)	0.000026253	1.600652129 Hartree
206	RY(10)C17 s(4.82%)p0.18(0.87%)d19.57(94.31%)	0.000001714	2.235290607 Hartree
207	RY(1)C18 s(0.18%)p99.99(94.63%)d28.52(5.19%)	0.002007282	0.799202692 Hartree
208	RY(2)C18 s(36.07%)p1.39(50.30%)d0.38(13.64%)	0.000650440	1.064309980 Hartree
209	RY(3)C18 s(0.00%)p1.00(37.12%)d1.69(62.87%)	0.000287003	1.546272798 Hartree
210	RY(4)C18 s(20.29%)p2.22(45.07%)d1.71(34.64%)	0.000082922	1.304306075 Hartree
211	RY(5)C18 s(3.80%)p6.20(23.53%)d19.15(72.68%)	0.000020164	1.681311632 Hartree
212	RY(6)C18 s(13.38%)p0.79(10.52%)d5.69(76.10%)	0.000017617	1.914544274 Hartree
213	RY(7)C18 s(53.13%)p0.01(0.27%)d0.88(46.59%)	0.000010019	3.208303891 Hartree
214	RY(8)C18 s(64.57%)p0.09(5.63%)d0.46(29.81%)	0.000003352	2.450851668 Hartree
215	RY(9)C18 s(3.86%)p7.68(29.68%)d17.20(66.45%)	0.000000545	1.600190456 Hartree
216	RY(10)C18 s(4.75%)p0.74(3.53%)d19.31(91.72%)	0.000000317	2.071825246 Hartree
217	RY(1)H19 s(100.00%)	0.000767987	0.657919323 Hartree
218	RY(1)H20 s(100.00%)	0.000778435	0.658164918 Hartree
219	RY(1)H21 s(100.00%)	0.001612313	0.652977030 Hartree
220	RY(1)O22 s(0.11%)p99.99(98.95%)d8.93(0.94%)	0.002443869	1.175526080 Hartree
221	RY(2)O22 s(0.02%)p99.99(94.56%)d99.99(5.42%)	0.000393913	1.049582000 Hartree
222	RY(3)O22 s(42.70%)p0.91(38.65%)d0.44(18.65%)	0.000155339	2.005500716 Hartree
223	RY(4)O22 s(42.16%)p0.61(25.81%)d0.76(32.04%)	0.000040514	1.842342857 Hartree
224	RY(5)O22 s(79.80%)p0.07(5.40%)d0.19(14.80%)	0.000019055	2.596373821 Hartree
225	RY(6)O22 s(12.25%)p1.83(22.38%)d5.33(65.37%)	0.000015415	1.890126627 Hartree
226	RY(7)O22 s(0.04%)p25.67(1.13%)d99.99(98.83%)	0.000007842	1.833321762 Hartree
227	RY(8)O22 s(15.87%)p0.46(7.28%)d4.84(76.85%)	0.000001615	3.163017881 Hartree
228	RY(9)O22 s(6.64%)p0.25(1.67%)d13.82(91.69%)	0.000000304	1.995401766 Hartree
229	RY(10)O22 s(0.44%)p11.32(4.94%)d99.99(94.62%)	0.000000192	2.048837810 Hartree
230	RY(1)H23 s(100.00%)	0.000991067	0.653561518 Hartree
231	RY(1)H24 s(100.00%)	0.002713738	0.732029599 Hartree
232	RY(1)C25 s(0.08%)p99.99(92.82%)d88.12(7.10%)	0.002428220	0.840044726 Hartree
233	RY(2)C25 s(0.22%)p99.99(46.65%)d99.99(53.12%)	0.000639125	1.472399661 Hartree
234	RY(3)C25 s(30.14%)p2.25(67.85%)d0.07(2.01%)	0.000486414	0.865574019 Hartree
235	RY(4)C25 s(0.89%)p51.38(45.73%)d59.97(53.38%)	0.000088561	1.346956051 Hartree
236	RY(5)C25 s(54.01%)p0.51(27.45%)d0.34(18.54%)	0.000058804	1.580761925 Hartree
237	RY(6)C25 s(7.40%)p0.59(4.34%)d11.92(88.26%)	0.000023557	2.150120918 Hartree
238	RY(7)C25 s(55.21%)p0.10(5.25%)d0.72(39.54%)	0.000008524	2.511093121 Hartree
239	RY(8)C25 s(47.21%)p0.01(0.31%)d1.11(52.47%)	0.000005941	3.140608880 Hartree
240	RY(9)C25 s(0.38%)p24.16(9.26%)d99.99(90.36%)	0.000003121	1.830779082 Hartree
241	RY(10)C25 s(4.47%)p0.14(0.61%)d21.22(94.92%)	0.000001053	2.156584294 Hartree
242	RY(1)H26 s(100.00%)	0.001131483	0.679812150 Hartree
243	RY(1)H27 s(100.00%)	0.000944410	0.733550744 Hartree
244	RY(1)H28 s(100.00%)	0.001033018	0.683360595 Hartree
245	RY(1)H29 s(100.00%)	0.001393449	0.673036479 Hartree
246	RY(1)H30 s(100.00%)	0.001767562	0.684376894 Hartree
247	RY(1)H31 s(100.00%)	0.001483547	0.714220014 Hartree
248	RY(1)H32 s(100.00%)	0.001225792	0.654246085 Hartree
249	RY(1)H33 s(100.00%)	0.001654709	0.700762897 Hartree
250	RY(1)H34 s(100.00%)	0.001351135	0.683460639 Hartree

Natural Bond Orbitals

Display Range		- / 250
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	251	1.999994134	-10.179319609 Hartree
2	CR(1)C2	252	1.999994024	-10.182296813 Hartree
3	CR(1)C3	253	1.999994135	-10.188439736 Hartree
4	CR(1)C4	254	1.999996658	-10.200886883 Hartree
5	CR(1)C5	255	1.999995994	-10.191838141 Hartree
6	CR(1)C6	256	1.999993184	-10.202321648 Hartree
7	CR(1)C7	257	1.999994396	-10.172524850 Hartree
8	CR(1)C11	258	1.999994404	-10.173601886 Hartree
9	CR(1)C15	259	1.999995921	-10.199855487 Hartree
10	CR(1)C16	260	1.999996142	-10.186191793 Hartree
11	CR(1)C17	261	1.999996077	-10.264939718 Hartree
12	CR(1)C18	262	1.999994401	-10.182759906 Hartree
13	CR(1)O22	263	1.999997902	-19.122484664 Hartree
14	CR(1)C25	264	1.999994390	-10.182062321 Hartree
15	LP(1)O22	265	1.978144019	-0.531551786 Hartree
16	LP(2)O22	266	1.886122444	-0.240720727 Hartree
17	BD(1)C1-C2	267, 268	1.984405943	-0.505185888 Hartree
18	BD(1)C1-C6	269, 270	1.972452304	-0.495521459 Hartree
19	BD(1)C1-H33	271, 272	1.981324735	-0.452525287 Hartree
20	BD(1)C1-H34	273, 274	1.981979158	-0.454817948 Hartree
21	BD(1)C2-C3	275, 276	1.983774661	-0.509291616 Hartree
22	BD(1)C2-H31	277, 278	1.981201673	-0.456552088 Hartree
23	BD(1)C2-H32	279, 280	1.981880781	-0.457533676 Hartree
24	BD(1)C3-C4	281, 282	1.976462573	-0.521577830 Hartree
25	BD(1)C3-H29	283, 284	1.973013071	-0.460688812 Hartree
26	BD(1)C3-H30	285, 286	1.969081555	-0.458906163 Hartree
27	BD(1)C4-C5	287, 288	1.976540623	-0.596840917 Hartree
28	BD(2)C4-C5	289, 290	1.874160113	-0.255689246 Hartree
29	BD(1)C4-C25	291, 292	1.982173137	-0.527131159 Hartree
30	BD(1)C5-C6	293, 294	1.958677899	-0.500865054 Hartree
31	BD(1)C5-C15	295, 296	1.974576543	-0.549257530 Hartree
32	BD(1)C6-C7	297, 298	1.972094880	-0.495307801 Hartree
33	BD(1)C6-C11	299, 300	1.972398390	-0.496423730 Hartree
34	BD(1)C7-H8	301, 302	1.989910703	-0.458891363 Hartree
35	BD(1)C7-H9	303, 304	1.989018007	-0.457808314 Hartree
36	BD(1)C7-H10	305, 306	1.989025210	-0.457800170 Hartree
37	BD(1)C11-H12	307, 308	1.990386398	-0.458945069 Hartree
38	BD(1)C11-H13	309, 310	1.987817548	-0.458165564 Hartree
39	BD(1)C11-H14	311, 312	1.990348446	-0.461381022 Hartree
40	BD(1)C15-C16	313, 314	1.981642460	-0.606420854 Hartree
41	BD(2)C15-C16	315, 316	1.853648362	-0.262687056 Hartree
42	BD(1)C15-H24	317, 318	1.973161959	-0.472308817 Hartree
43	BD(1)C16-C17	319, 320	1.983464636	-0.564037404 Hartree
44	BD(1)C16-H23	321, 322	1.981952908	-0.485944349 Hartree
45	BD(1)C17-C18	323, 324	1.991199111	-0.546860961 Hartree
46	BD(1)C17-O22	325, 326	1.996342977	-0.882633562 Hartree
47	BD(2)C17-O22	327, 328	1.975002009	-0.354351537 Hartree
48	BD(1)C18-H19	329, 330	1.975132794	-0.474985514 Hartree
49	BD(1)C18-H20	331, 332	1.974973144	-0.475081903 Hartree
50	BD(1)C18-H21	333, 334	1.990655960	-0.469614899 Hartree
51	BD(1)C25-H26	335, 336	1.982835790	-0.464821937 Hartree
52	BD(1)C25-H27	337, 338	1.988997756	-0.467591869 Hartree
53	BD(1)C25-H28	339, 340	1.977125940	-0.466157488 Hartree
54	BD*(1)C1-C2		0.014144346	0.401583256 Hartree
55	BD*(1)C1-C6		0.024769763	0.380328618 Hartree
56	BD*(1)C1-H33		0.013814055	0.450597897 Hartree
57	BD*(1)C1-H34		0.011622139	0.458607739 Hartree
58	BD*(1)C2-C3		0.012694821	0.399479437 Hartree
59	BD*(1)C2-H31		0.015153462	0.455978788 Hartree
60	BD*(1)C2-H32		0.010361289	0.461057780 Hartree
61	BD*(1)C3-C4		0.022350108	0.425861451 Hartree
62	BD*(1)C3-H29		0.013629115	0.447600763 Hartree
63	BD*(1)C3-H30		0.017941261	0.437095461 Hartree
64	BD*(1)C4-C5		0.026153467	0.661134299 Hartree
65	BD*(2)C4-C5		0.116851106	0.076440381 Hartree
66	BD*(1)C4-C25		0.015303435	0.422585122 Hartree
67	BD*(1)C5-C6		0.038460976	0.399062218 Hartree
68	BD*(1)C5-C15		0.022972149	0.496329656 Hartree
69	BD*(1)C6-C7		0.023087614	0.370341636 Hartree
70	BD*(1)C6-C11		0.019553866	0.371227166 Hartree
71	BD*(1)C7-H8		0.006485194	0.462530876 Hartree
72	BD*(1)C7-H9		0.006043505	0.463234481 Hartree
73	BD*(1)C7-H10		0.006975195	0.455146622 Hartree
74	BD*(1)C11-H12		0.005857043	0.457978537 Hartree
75	BD*(1)C11-H13		0.006378180	0.455545785 Hartree
76	BD*(1)C11-H14		0.006657149	0.464586160 Hartree
77	BD*(1)C15-C16		0.012390102	0.657979535 Hartree
78	BD*(2)C15-C16		0.089475105	0.051495879 Hartree
79	BD*(1)C15-H24		0.024134857	0.485373775 Hartree
80	BD*(1)C16-C17		0.061254940	0.455423405 Hartree
81	BD*(1)C16-H23		0.016637203	0.472633990 Hartree
82	BD*(1)C17-C18		0.053920855	0.396350607 Hartree
83	BD*(1)C17-O22		0.011795690	0.607450403 Hartree
84	BD*(2)C17-O22		0.155051686	0.031854946 Hartree
85	BD*(1)C18-H19		0.005893250	0.439463710 Hartree
86	BD*(1)C18-H20		0.005886903	0.438831832 Hartree
87	BD*(1)C18-H21		0.004409491	0.466302707 Hartree
88	BD*(1)C25-H26		0.009799172	0.445027951 Hartree
89	BD*(1)C25-H27		0.008184129	0.466507417 Hartree
90	BD*(1)C25-H28		0.010467885	0.437487654 Hartree
91	RY(1)C1	341	0.004539350	1.144000059 Hartree
92	RY(2)C1	342	0.002249654	0.958732642 Hartree
93	RY(3)C1	343	0.001064629	1.108912222 Hartree
94	RY(4)C1	344	0.000602821	1.524775532 Hartree
95	RY(5)C1	345	0.000189834	1.928588803 Hartree
96	RY(6)C1	346	0.000059137	2.326113775 Hartree
97	RY(7)C1	347	0.000049954	2.023764773 Hartree
98	RY(8)C1	348	0.000017037	2.027905869 Hartree
99	RY(9)C1	349	0.000012451	2.101011513 Hartree
100	RY(10)C1	350	0.000002259	3.638543023 Hartree
101	RY(1)C2	351	0.003866447	1.124906605 Hartree
102	RY(2)C2	352	0.001342664	1.015216138 Hartree
103	RY(3)C2	353	0.000822614	0.748852591 Hartree
104	RY(4)C2	354	0.000256745	1.721579295 Hartree
105	RY(5)C2	355	0.000186219	1.901606010 Hartree
106	RY(6)C2	356	0.000089400	2.358246359 Hartree
107	RY(7)C2	357	0.000082746	2.131716881 Hartree
108	RY(8)C2	358	0.000009536	2.030461229 Hartree
109	RY(9)C2	359	0.000007691	2.066115784 Hartree
110	RY(10)C2	360	0.000002309	3.441810040 Hartree
111	RY(1)C3	361	0.003256113	0.984436098 Hartree
112	RY(2)C3	362	0.001821850	1.087885392 Hartree
113	RY(3)C3	363	0.001014823	0.975880935 Hartree
114	RY(4)C3	364	0.000367768	1.912178124 Hartree
115	RY(5)C3	365	0.000232238	1.779434444 Hartree
116	RY(6)C3	366	0.000060593	2.038248265 Hartree
117	RY(7)C3	367	0.000025135	2.598994314 Hartree
118	RY(8)C3	368	0.000009975	2.565313184 Hartree
119	RY(9)C3	369	0.000005804	2.399985411 Hartree
120	RY(10)C3	370	0.000003476	2.246960877 Hartree
121	RY(1)C4	371	0.003917376	1.260623861 Hartree
122	RY(2)C4	372	0.002916137	0.900946071 Hartree
123	RY(3)C4	373	0.002296312	1.015840404 Hartree
124	RY(4)C4	374	0.000402332	1.895878998 Hartree
125	RY(5)C4	375	0.000243952	1.900725189 Hartree
126	RY(6)C4	376	0.000144895	1.986486714 Hartree
127	RY(7)C4	377	0.000108507	2.248665667 Hartree
128	RY(8)C4	378	0.000047812	2.150450688 Hartree
129	RY(9)C4	379	0.000025141	3.134525355 Hartree
130	RY(10)C4	380	0.000003034	2.555591870 Hartree
131	RY(1)C5	381	0.005526759	0.972793393 Hartree
132	RY(2)C5	382	0.003981213	1.256912590 Hartree
133	RY(3)C5	383	0.002575946	1.118088163 Hartree
134	RY(4)C5	384	0.001023049	1.110351871 Hartree
135	RY(5)C5	385	0.000398784	2.091414626 Hartree
136	RY(6)C5	386	0.000159432	2.216597389 Hartree
137	RY(7)C5	387	0.000109185	2.005875736 Hartree
138	RY(8)C5	388	0.000049830	3.857033759 Hartree
139	RY(9)C5	389	0.000016655	2.658580665 Hartree
140	RY(10)C5	390	0.000008941	2.272688866 Hartree
141	RY(1)C6	391	0.004077971	1.090721599 Hartree
142	RY(2)C6	392	0.002433992	1.019964313 Hartree
143	RY(3)C6	393	0.001704717	1.098714017 Hartree
144	RY(4)C6	394	0.000541218	2.133499767 Hartree
145	RY(5)C6	395	0.000406234	2.060777358 Hartree
146	RY(6)C6	396	0.000326543	2.138844181 Hartree
147	RY(7)C6	397	0.000288981	2.095062569 Hartree
148	RY(8)C6	398	0.000123002	2.320987111 Hartree
149	RY(9)C6	399	0.000073289	1.906846333 Hartree
150	RY(10)C6	400	0.000022229	4.095969506 Hartree
151	RY(1)C7	401	0.002422053	0.912420265 Hartree
152	RY(2)C7	402	0.002098835	0.912108851 Hartree
153	RY(3)C7	403	0.000836849	1.255365638 Hartree
154	RY(4)C7	404	0.000078487	1.020447097 Hartree
155	RY(5)C7	405	0.000045732	1.924187672 Hartree
156	RY(6)C7	406	0.000013221	2.046419097 Hartree
157	RY(7)C7	407	0.000009076	2.073802675 Hartree
158	RY(8)C7	408	0.000010073	1.884613116 Hartree
159	RY(9)C7	409	0.000002725	2.086943731 Hartree
160	RY(10)C7	410	0.000001196	3.923602391 Hartree
161	RY(1)H8	411	0.000851732	0.714872565 Hartree
162	RY(1)H9	412	0.000886861	0.711353454 Hartree
163	RY(1)H10	413	0.001022705	0.687095092 Hartree
164	RY(1)C11	414	0.002546046	0.924081812 Hartree
165	RY(2)C11	415	0.001991681	0.944220634 Hartree
166	RY(3)C11	416	0.000709014	1.277965378 Hartree
167	RY(4)C11	417	0.000055417	1.195698157 Hartree
168	RY(5)C11	418	0.000042787	1.828496385 Hartree
169	RY(6)C11	419	0.000019688	2.011110822 Hartree
170	RY(7)C11	420	0.000012412	1.986013376 Hartree
171	RY(8)C11	421	0.000007684	2.080507318 Hartree
172	RY(9)C11	422	0.000002570	2.032415635 Hartree
173	RY(10)C11	423	0.000000870	3.816451659 Hartree
174	RY(1)H12	424	0.000929538	0.680718357 Hartree
175	RY(1)H13	425	0.000963516	0.686996140 Hartree
176	RY(1)H14	426	0.000792138	0.730063790 Hartree
177	RY(1)C15	427	0.005847753	1.137430006 Hartree
178	RY(2)C15	428	0.003312468	0.894901510 Hartree
179	RY(3)C15	429	0.000878824	1.310993589 Hartree
180	RY(4)C15	430	0.000693288	1.297049330 Hartree
181	RY(5)C15	431	0.000354977	1.553034252 Hartree
182	RY(6)C15	432	0.000067273	2.273100795 Hartree
183	RY(7)C15	433	0.000058218	2.883967011 Hartree
184	RY(8)C15	434	0.000023302	3.337630761 Hartree
185	RY(9)C15	435	0.000016134	2.135290531 Hartree
186	RY(10)C15	436	0.000005553	2.009297409 Hartree
187	RY(1)C16	437	0.004420416	1.202292064 Hartree
188	RY(2)C16	438	0.002686106	0.906575195 Hartree
189	RY(3)C16	439	0.000981622	0.881827329 Hartree
190	RY(4)C16	440	0.000672415	0.979611010 Hartree
191	RY(5)C16	441	0.000186633	1.957771850 Hartree
192	RY(6)C16	442	0.000148079	2.501015598 Hartree
193	RY(7)C16	443	0.000035044	2.303799891 Hartree
194	RY(8)C16	444	0.000020334	1.920231826 Hartree
195	RY(9)C16	445	0.000015056	3.768569494 Hartree
196	RY(10)C16	446	0.000002777	2.238489584 Hartree
197	RY(1)C17	447	0.016856669	0.804495020 Hartree
198	RY(2)C17	448	0.005901070	1.414446940 Hartree
199	RY(3)C17	449	0.002196230	1.532385257 Hartree
200	RY(4)C17	450	0.001934407	1.918082649 Hartree
201	RY(5)C17	451	0.000755484	1.645164361 Hartree
202	RY(6)C17	452	0.000680201	1.889904858 Hartree
203	RY(7)C17	453	0.000183446	1.864185837 Hartree
204	RY(8)C17	454	0.000132038	3.598537171 Hartree
205	RY(9)C17	455	0.000026253	1.600652129 Hartree
206	RY(10)C17	456	0.000001714	2.235290607 Hartree
207	RY(1)C18	457	0.002007282	0.799202692 Hartree
208	RY(2)C18	458	0.000650440	1.064309980 Hartree
209	RY(3)C18	459	0.000287003	1.546272798 Hartree
210	RY(4)C18	460	0.000082922	1.304306075 Hartree
211	RY(5)C18	461	0.000020164	1.681311632 Hartree
212	RY(6)C18	462	0.000017617	1.914544274 Hartree
213	RY(7)C18	463	0.000010019	3.208303891 Hartree
214	RY(8)C18	464	0.000003352	2.450851668 Hartree
215	RY(9)C18	465	0.000000545	1.600190456 Hartree
216	RY(10)C18	466	0.000000317	2.071825246 Hartree
217	RY(1)H19	467	0.000767987	0.657919323 Hartree
218	RY(1)H20	468	0.000778435	0.658164918 Hartree
219	RY(1)H21	469	0.001612313	0.652977030 Hartree
220	RY(1)O22	470	0.002443869	1.175526080 Hartree
221	RY(2)O22	471	0.000393913	1.049582000 Hartree
222	RY(3)O22	472	0.000155339	2.005500716 Hartree
223	RY(4)O22	473	0.000040514	1.842342857 Hartree
224	RY(5)O22	474	0.000019055	2.596373821 Hartree
225	RY(6)O22	475	0.000015415	1.890126627 Hartree
226	RY(7)O22	476	0.000007842	1.833321762 Hartree
227	RY(8)O22	477	0.000001615	3.163017881 Hartree
228	RY(9)O22	478	0.000000304	1.995401766 Hartree
229	RY(10)O22	479	0.000000192	2.048837810 Hartree
230	RY(1)H23	480	0.000991067	0.653561518 Hartree
231	RY(1)H24	481	0.002713738	0.732029599 Hartree
232	RY(1)C25	482	0.002428220	0.840044726 Hartree
233	RY(2)C25	483	0.000639125	1.472399661 Hartree
234	RY(3)C25	484	0.000486414	0.865574019 Hartree
235	RY(4)C25	485	0.000088561	1.346956051 Hartree
236	RY(5)C25	486	0.000058804	1.580761925 Hartree
237	RY(6)C25	487	0.000023557	2.150120918 Hartree
238	RY(7)C25	488	0.000008524	2.511093121 Hartree
239	RY(8)C25	489	0.000005941	3.140608880 Hartree
240	RY(9)C25	490	0.000003121	1.830779082 Hartree
241	RY(10)C25	491	0.000001053	2.156584294 Hartree
242	RY(1)H26	492	0.001131483	0.679812150 Hartree
243	RY(1)H27	493	0.000944410	0.733550744 Hartree
244	RY(1)H28	494	0.001033018	0.683360595 Hartree
245	RY(1)H29	495	0.001393449	0.673036479 Hartree
246	RY(1)H30	496	0.001767562	0.684376894 Hartree
247	RY(1)H31	497	0.001483547	0.714220014 Hartree
248	RY(1)H32	498	0.001225792	0.654246085 Hartree
249	RY(1)H33	499	0.001654709	0.700762897 Hartree
250	RY(1)H34	500	0.001351135	0.683460639 Hartree

Quote

PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4.

WebMO Job Summary

513806: b-ionone C13H20O, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote