WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₁₁H₁₂O₃
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-652.071193707 Hartree
Dipole Moment	4.4580 Debye
Server	default (2770087)
CPU time	318.7 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	0.9815970	0.03274255152
b	0.7742869	0.02582743092
c	0.6141318	0.02048523182

Molecular Orbitals

Display Range		- / 234
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.23118 Hartree
2	-	2	-19.16184 Hartree
3	-	2	-19.15979 Hartree
4	-	2	-10.33998 Hartree
5	-	2	-10.33834 Hartree
6	-	2	-10.22620 Hartree
7	-	2	-10.22470 Hartree
8	-	2	-10.21555 Hartree
9	-	2	-10.21400 Hartree
10	-	2	-10.20429 Hartree
11	-	2	-10.20264 Hartree
12	-	2	-10.20013 Hartree
13	-	2	-10.19368 Hartree
14	-	2	-10.18853 Hartree
15	-	2	-1.15546 Hartree
16	-	2	-1.06597 Hartree
17	-	2	-1.03619 Hartree
18	-	2	-0.89781 Hartree
19	-	2	-0.80107 Hartree
20	-	2	-0.78379 Hartree
21	-	2	-0.76855 Hartree
22	-	2	-0.70679 Hartree
23	-	2	-0.69272 Hartree
24	-	2	-0.64160 Hartree
25	-	2	-0.62889 Hartree
26	-	2	-0.58756 Hartree
27	-	2	-0.57213 Hartree
28	-	2	-0.53454 Hartree
29	-	2	-0.50796 Hartree
30	-	2	-0.49496 Hartree
31	-	2	-0.48231 Hartree
32	-	2	-0.46327 Hartree
33	-	2	-0.46162 Hartree
34	-	2	-0.44982 Hartree
35	-	2	-0.43276 Hartree
36	-	2	-0.42770 Hartree
37	-	2	-0.42100 Hartree
38	-	2	-0.41551 Hartree
39	-	2	-0.41085 Hartree
40	-	2	-0.40477 Hartree
41	-	2	-0.39532 Hartree
42	-	2	-0.37487 Hartree
43	-	2	-0.36838 Hartree
44	-	2	-0.36486 Hartree
45	-	2	-0.33987 Hartree
46	-	2	-0.33293 Hartree
47	-	2	-0.32789 Hartree
48	-	2	-0.30870 Hartree
49	-	2	-0.29802 Hartree
50	-	2	-0.27758 Hartree
51	-	2	-0.25085 Hartree
52	-	0	-0.03112 Hartree
53	-	0	-0.00848 Hartree
54	-	0	0.01015 Hartree
55	-	0	0.06143 Hartree
56	-	0	0.08955 Hartree
57	-	0	0.10857 Hartree
58	-	0	0.11166 Hartree
59	-	0	0.11870 Hartree
60	-	0	0.13266 Hartree
61	-	0	0.14362 Hartree
62	-	0	0.15031 Hartree
63	-	0	0.15365 Hartree
64	-	0	0.15984 Hartree
65	-	0	0.16444 Hartree
66	-	0	0.16650 Hartree
67	-	0	0.18412 Hartree
68	-	0	0.19586 Hartree
69	-	0	0.20275 Hartree
70	-	0	0.21104 Hartree
71	-	0	0.21602 Hartree
72	-	0	0.22726 Hartree
73	-	0	0.24532 Hartree
74	-	0	0.24968 Hartree
75	-	0	0.27843 Hartree
76	-	0	0.29691 Hartree
77	-	0	0.32681 Hartree
78	-	0	0.33654 Hartree
79	-	0	0.35801 Hartree
80	-	0	0.39064 Hartree
81	-	0	0.41370 Hartree
82	-	0	0.42394 Hartree
83	-	0	0.44563 Hartree
84	-	0	0.48670 Hartree
85	-	0	0.49431 Hartree
86	-	0	0.51726 Hartree
87	-	0	0.52674 Hartree
88	-	0	0.54652 Hartree
89	-	0	0.55579 Hartree
90	-	0	0.57601 Hartree
91	-	0	0.57947 Hartree
92	-	0	0.59134 Hartree
93	-	0	0.60007 Hartree
94	-	0	0.60953 Hartree
95	-	0	0.61975 Hartree
96	-	0	0.63455 Hartree
97	-	0	0.64453 Hartree
98	-	0	0.64734 Hartree
99	-	0	0.65995 Hartree
100	-	0	0.67962 Hartree
101	-	0	0.68597 Hartree
102	-	0	0.70771 Hartree
103	-	0	0.71761 Hartree
104	-	0	0.72677 Hartree
105	-	0	0.73373 Hartree
106	-	0	0.76139 Hartree
107	-	0	0.77617 Hartree
108	-	0	0.79473 Hartree
109	-	0	0.80014 Hartree
110	-	0	0.81254 Hartree
111	-	0	0.81883 Hartree
112	-	0	0.82611 Hartree
113	-	0	0.83518 Hartree
114	-	0	0.83868 Hartree
115	-	0	0.84844 Hartree
116	-	0	0.86053 Hartree
117	-	0	0.86576 Hartree
118	-	0	0.87704 Hartree
119	-	0	0.88572 Hartree
120	-	0	0.89330 Hartree
121	-	0	0.90442 Hartree
122	-	0	0.91169 Hartree
123	-	0	0.92732 Hartree
124	-	0	0.93229 Hartree
125	-	0	0.94320 Hartree
126	-	0	0.96634 Hartree
127	-	0	0.97435 Hartree
128	-	0	0.98408 Hartree
129	-	0	0.99523 Hartree
130	-	0	1.02065 Hartree
131	-	0	1.05893 Hartree
132	-	0	1.06461 Hartree
133	-	0	1.09322 Hartree
134	-	0	1.10749 Hartree
135	-	0	1.16743 Hartree
136	-	0	1.19753 Hartree
137	-	0	1.20296 Hartree
138	-	0	1.21742 Hartree
139	-	0	1.25332 Hartree
140	-	0	1.25575 Hartree
141	-	0	1.31338 Hartree
142	-	0	1.33746 Hartree
143	-	0	1.38467 Hartree
144	-	0	1.38734 Hartree
145	-	0	1.41792 Hartree
146	-	0	1.47996 Hartree
147	-	0	1.48861 Hartree
148	-	0	1.55674 Hartree
149	-	0	1.56050 Hartree
150	-	0	1.60494 Hartree
151	-	0	1.62704 Hartree
152	-	0	1.63337 Hartree
153	-	0	1.66676 Hartree
154	-	0	1.69286 Hartree
155	-	0	1.69382 Hartree
156	-	0	1.71469 Hartree
157	-	0	1.71928 Hartree
158	-	0	1.74016 Hartree
159	-	0	1.74804 Hartree
160	-	0	1.75851 Hartree
161	-	0	1.77696 Hartree
162	-	0	1.77923 Hartree
163	-	0	1.78894 Hartree
164	-	0	1.80134 Hartree
165	-	0	1.82562 Hartree
166	-	0	1.84121 Hartree
167	-	0	1.85317 Hartree
168	-	0	1.87146 Hartree
169	-	0	1.90264 Hartree
170	-	0	1.90661 Hartree
171	-	0	1.92794 Hartree
172	-	0	1.95035 Hartree
173	-	0	1.96802 Hartree
174	-	0	1.97744 Hartree
175	-	0	1.98778 Hartree
176	-	0	2.00426 Hartree
177	-	0	2.01112 Hartree
178	-	0	2.01998 Hartree
179	-	0	2.03634 Hartree
180	-	0	2.05984 Hartree
181	-	0	2.09231 Hartree
182	-	0	2.11571 Hartree
183	-	0	2.12323 Hartree
184	-	0	2.13432 Hartree
185	-	0	2.18766 Hartree
186	-	0	2.20331 Hartree
187	-	0	2.24155 Hartree
188	-	0	2.25883 Hartree
189	-	0	2.28351 Hartree
190	-	0	2.30191 Hartree
191	-	0	2.32872 Hartree
192	-	0	2.35859 Hartree
193	-	0	2.38060 Hartree
194	-	0	2.39621 Hartree
195	-	0	2.41605 Hartree
196	-	0	2.43360 Hartree
197	-	0	2.46851 Hartree
198	-	0	2.47509 Hartree
199	-	0	2.48248 Hartree
200	-	0	2.53808 Hartree
201	-	0	2.54255 Hartree
202	-	0	2.55784 Hartree
203	-	0	2.62073 Hartree
204	-	0	2.65850 Hartree
205	-	0	2.66562 Hartree
206	-	0	2.67356 Hartree
207	-	0	2.68971 Hartree
208	-	0	2.70821 Hartree
209	-	0	2.74141 Hartree
210	-	0	2.75021 Hartree
211	-	0	2.80193 Hartree
212	-	0	2.82423 Hartree
213	-	0	2.84647 Hartree
214	-	0	2.88042 Hartree
215	-	0	2.93923 Hartree
216	-	0	2.96619 Hartree
217	-	0	2.97564 Hartree
218	-	0	3.02153 Hartree
219	-	0	3.14327 Hartree
220	-	0	3.23085 Hartree
221	-	0	3.99997 Hartree
222	-	0	4.08329 Hartree
223	-	0	4.15157 Hartree
224	-	0	4.20032 Hartree
225	-	0	4.24164 Hartree
226	-	0	4.34539 Hartree
227	-	0	4.44458 Hartree
228	-	0	4.45154 Hartree
229	-	0	4.49937 Hartree
230	-	0	4.55268 Hartree
231	-	0	4.57630 Hartree
232	-	0	4.66199 Hartree
233	-	0	4.86207 Hartree
234	-	0	4.97406 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.69317
2	C	-0.02813
3	C	-0.23994
4	C	-0.28139
5	C	-0.46153
6	C	-0.46016
7	C	-0.27476
8	C	-0.36733
9	C	-0.36823
10	H	0.28406
11	C	0.84707
12	O	-0.52968
13	C	0.84661
14	O	-0.54319
15	O	-0.53930
16	H	0.28540
17	H	0.27625
18	H	0.24077
19	H	0.25161
20	H	0.23886
21	H	0.25297
22	H	0.27883
23	H	0.24630
24	H	0.25381
25	H	0.24340
26	H	0.24086

Natural Atomic Orbitals

Display Range		- / 234
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999329824	-10.061012570 Hartree
2	C1 Val(2S)	1.100954649	-0.265503625 Hartree
3	C1 Ryd(3S)	0.000388016	1.317881131 Hartree
4	C1 Ryd(4S)	0.000004955	4.206074872 Hartree
5	C1 Val(2p)	1.236477860	-0.095580976 Hartree
6	C1 Ryd(3p)	0.000611703	0.643291023 Hartree
7	C1 Val(2p)	1.141563340	-0.083677670 Hartree
8	C1 Ryd(3p)	0.001743354	0.555007886 Hartree
9	C1 Val(2p)	1.206304296	-0.091214154 Hartree
10	C1 Ryd(3p)	0.002471949	0.643074566 Hartree
11	C1 Ryd(3d)	0.000968831	2.114549012 Hartree
12	C1 Ryd(3d)	0.000283883	1.865036959 Hartree
13	C1 Ryd(3d)	0.000537577	2.128043652 Hartree
14	C1 Ryd(3d)	0.000507012	2.069938439 Hartree
15	C1 Ryd(3d)	0.001021285	2.213145312 Hartree
16	C2 Cor(1S)	1.998944679	-10.045432598 Hartree
17	C2 Val(2S)	0.882085236	-0.153633184 Hartree
18	C2 Ryd(3S)	0.002062821	1.147229730 Hartree
19	C2 Ryd(4S)	0.000052328	4.366711082 Hartree
20	C2 Val(2p)	0.993514313	-0.101621666 Hartree
21	C2 Ryd(3p)	0.003713653	0.767805217 Hartree
22	C2 Val(2p)	1.093108330	-0.059678328 Hartree
23	C2 Ryd(3p)	0.004247118	1.003753800 Hartree
24	C2 Val(2p)	1.042057992	-0.050903907 Hartree
25	C2 Ryd(3p)	0.005102352	1.020951849 Hartree
26	C2 Ryd(3d)	0.000860926	2.053049572 Hartree
27	C2 Ryd(3d)	0.000415656	1.960085644 Hartree
28	C2 Ryd(3d)	0.000660896	2.407135819 Hartree
29	C2 Ryd(3d)	0.000518355	2.334018651 Hartree
30	C2 Ryd(3d)	0.000786848	2.325319397 Hartree
31	C3 Cor(1S)	1.998841653	-10.035118512 Hartree
32	C3 Val(2S)	0.955334681	-0.171267241 Hartree
33	C3 Ryd(3S)	0.001376323	1.185648355 Hartree
34	C3 Ryd(4S)	0.000056419	4.334561347 Hartree
35	C3 Val(2p)	1.034671971	-0.106363381 Hartree
36	C3 Ryd(3p)	0.002375551	0.664802736 Hartree
37	C3 Val(2p)	1.051479027	-0.046556405 Hartree
38	C3 Ryd(3p)	0.004200619	0.685550900 Hartree
39	C3 Val(2p)	1.183510301	-0.059706166 Hartree
40	C3 Ryd(3p)	0.005069906	1.150357136 Hartree
41	C3 Ryd(3d)	0.000668586	2.050654489 Hartree
42	C3 Ryd(3d)	0.000355200	1.934119195 Hartree
43	C3 Ryd(3d)	0.000702249	2.363646583 Hartree
44	C3 Ryd(3d)	0.000443961	2.299859106 Hartree
45	C3 Ryd(3d)	0.000854063	2.275271661 Hartree
46	C4 Cor(1S)	1.999137119	-10.068688444 Hartree
47	C4 Val(2S)	0.967551051	-0.224671898 Hartree
48	C4 Ryd(3S)	0.000653915	1.895031112 Hartree
49	C4 Ryd(4S)	0.000028097	4.281795600 Hartree
50	C4 Val(2p)	1.025942907	-0.094105136 Hartree
51	C4 Ryd(3p)	0.002371470	0.722472233 Hartree
52	C4 Val(2p)	1.194165807	-0.102820713 Hartree
53	C4 Ryd(3p)	0.006254746	1.028182175 Hartree
54	C4 Val(2p)	1.076521279	-0.096821883 Hartree
55	C4 Ryd(3p)	0.004930733	0.840206905 Hartree
56	C4 Ryd(3d)	0.000585631	2.033890734 Hartree
57	C4 Ryd(3d)	0.000900750	2.269404407 Hartree
58	C4 Ryd(3d)	0.001029782	2.260474868 Hartree
59	C4 Ryd(3d)	0.000912607	2.224495523 Hartree
60	C4 Ryd(3d)	0.000404602	1.981440540 Hartree
61	C5 Cor(1S)	1.999294046	-10.066171761 Hartree
62	C5 Val(2S)	1.039216022	-0.254282116 Hartree
63	C5 Ryd(3S)	0.000763584	1.552564782 Hartree
64	C5 Ryd(4S)	0.000020107	4.249200241 Hartree
65	C5 Val(2p)	1.130382019	-0.090773963 Hartree
66	C5 Ryd(3p)	0.003151359	0.753222909 Hartree
67	C5 Val(2p)	1.117250694	-0.089907340 Hartree
68	C5 Ryd(3p)	0.002449755	0.657986644 Hartree
69	C5 Val(2p)	1.161790562	-0.094169806 Hartree
70	C5 Ryd(3p)	0.003631739	0.836727528 Hartree
71	C5 Ryd(3d)	0.000456047	2.007048755 Hartree
72	C5 Ryd(3d)	0.000866770	2.201745332 Hartree
73	C5 Ryd(3d)	0.001059632	2.182886745 Hartree
74	C5 Ryd(3d)	0.000791433	2.198400456 Hartree
75	C5 Ryd(3d)	0.000408467	1.947704031 Hartree
76	C6 Cor(1S)	1.999295301	-10.067786993 Hartree
77	C6 Val(2S)	1.037950716	-0.255281156 Hartree
78	C6 Ryd(3S)	0.000740472	1.564156196 Hartree
79	C6 Ryd(4S)	0.000019988	4.251429180 Hartree
80	C6 Val(2p)	1.165895596	-0.095475757 Hartree
81	C6 Ryd(3p)	0.003361970	0.763118770 Hartree
82	C6 Val(2p)	1.036347368	-0.085244611 Hartree
83	C6 Ryd(3p)	0.002406791	0.653666992 Hartree
84	C6 Val(2p)	1.206945057	-0.098706548 Hartree
85	C6 Ryd(3p)	0.003619995	0.848025118 Hartree
86	C6 Ryd(3d)	0.000716643	2.148724333 Hartree
87	C6 Ryd(3d)	0.000372470	2.013417319 Hartree
88	C6 Ryd(3d)	0.000492358	2.032023177 Hartree
89	C6 Ryd(3d)	0.000767971	2.144768854 Hartree
90	C6 Ryd(3d)	0.001227821	2.204793029 Hartree
91	C7 Cor(1S)	1.999079480	-10.067381762 Hartree
92	C7 Val(2S)	0.961660028	-0.221835567 Hartree
93	C7 Ryd(3S)	0.000707519	1.927306123 Hartree
94	C7 Ryd(4S)	0.000027735	4.277301091 Hartree
95	C7 Val(2p)	1.020763332	-0.097830239 Hartree
96	C7 Ryd(3p)	0.002444764	0.717396331 Hartree
97	C7 Val(2p)	1.205176056	-0.110041914 Hartree
98	C7 Ryd(3p)	0.006404987	1.128147469 Hartree
99	C7 Val(2p)	1.071029080	-0.094944204 Hartree
100	C7 Ryd(3p)	0.003662704	0.757837028 Hartree
101	C7 Ryd(3d)	0.000666177	2.193627360 Hartree
102	C7 Ryd(3d)	0.000639319	2.053211752 Hartree
103	C7 Ryd(3d)	0.000636709	2.098512716 Hartree
104	C7 Ryd(3d)	0.000890080	2.165983357 Hartree
105	C7 Ryd(3d)	0.000972501	2.318157189 Hartree
106	C8 Cor(1S)	1.999057969	-10.081006030 Hartree
107	C8 Val(2S)	0.991520991	-0.252658418 Hartree
108	C8 Ryd(3S)	0.000944776	1.756905238 Hartree
109	C8 Ryd(4S)	0.000039265	4.318577017 Hartree
110	C8 Val(2p)	1.082352215	-0.123611636 Hartree
111	C8 Ryd(3p)	0.002513567	0.767591993 Hartree
112	C8 Val(2p)	1.044701860	-0.116532659 Hartree
113	C8 Ryd(3p)	0.003878271	0.790681646 Hartree
114	C8 Val(2p)	1.233281502	-0.130126419 Hartree
115	C8 Ryd(3p)	0.005310948	1.006510433 Hartree
116	C8 Ryd(3d)	0.000876390	2.258148339 Hartree
117	C8 Ryd(3d)	0.000604848	2.112384753 Hartree
118	C8 Ryd(3d)	0.000505885	2.102933387 Hartree
119	C8 Ryd(3d)	0.000633150	2.257725475 Hartree
120	C8 Ryd(3d)	0.001109329	2.216592346 Hartree
121	C9 Cor(1S)	1.999058287	-10.079589740 Hartree
122	C9 Val(2S)	0.992843124	-0.251881946 Hartree
123	C9 Ryd(3S)	0.000956920	1.747113577 Hartree
124	C9 Ryd(4S)	0.000039742	4.313099518 Hartree
125	C9 Val(2p)	1.085150015	-0.125411289 Hartree
126	C9 Ryd(3p)	0.002599268	0.777431264 Hartree
127	C9 Val(2p)	1.127103557	-0.116186131 Hartree
128	C9 Ryd(3p)	0.004638518	0.848170970 Hartree
129	C9 Val(2p)	1.147889676	-0.124525365 Hartree
130	C9 Ryd(3p)	0.004213488	0.921528271 Hartree
131	C9 Ryd(3d)	0.000542944	2.127727828 Hartree
132	C9 Ryd(3d)	0.000877223	2.315267712 Hartree
133	C9 Ryd(3d)	0.000978823	2.202119540 Hartree
134	C9 Ryd(3d)	0.000852082	2.255368043 Hartree
135	C9 Ryd(3d)	0.000487613	2.045941098 Hartree
136	H10 Val(1S)	0.714525474	0.064131118 Hartree
137	H10 Ryd(2S)	0.001412121	0.635640842 Hartree
138	C11 Cor(1S)	1.999288858	-10.220867388 Hartree
139	C11 Val(2S)	0.777432522	-0.180978935 Hartree
140	C11 Ryd(3S)	0.007056935	1.317649689 Hartree
141	C11 Ryd(4S)	0.000463247	3.590911396 Hartree
142	C11 Val(2p)	0.850289682	-0.079354927 Hartree
143	C11 Ryd(3p)	0.009865003	0.678389148 Hartree
144	C11 Val(2p)	0.694388804	-0.026355068 Hartree
145	C11 Ryd(3p)	0.010174081	0.757270569 Hartree
146	C11 Val(2p)	0.786931388	-0.090083844 Hartree
147	C11 Ryd(3p)	0.008874738	0.661060780 Hartree
148	C11 Ryd(3d)	0.001685829	2.428733107 Hartree
149	C11 Ryd(3d)	0.001280132	2.408136362 Hartree
150	C11 Ryd(3d)	0.001452425	2.528071414 Hartree
151	C11 Ryd(3d)	0.002270354	2.490049241 Hartree
152	C11 Ryd(3d)	0.001476787	2.305007821 Hartree
153	O12 Cor(1S)	1.999662242	-19.012465534 Hartree
154	O12 Val(2S)	1.620279723	-0.925045311 Hartree
155	O12 Ryd(3S)	0.001526178	1.912339765 Hartree
156	O12 Ryd(4S)	0.000069926	3.977299849 Hartree
157	O12 Val(2p)	1.730006844	-0.376886383 Hartree
158	O12 Ryd(3p)	0.001548212	1.182852973 Hartree
159	O12 Val(2p)	1.479976823	-0.357699504 Hartree
160	O12 Ryd(3p)	0.000673656	1.453623906 Hartree
161	O12 Val(2p)	1.680672161	-0.354700899 Hartree
162	O12 Ryd(3p)	0.001007787	1.149143899 Hartree
163	O12 Ryd(3d)	0.003896389	2.164795207 Hartree
164	O12 Ryd(3d)	0.003815567	1.924962353 Hartree
165	O12 Ryd(3d)	0.001095952	1.968640486 Hartree
166	O12 Ryd(3d)	0.003307045	1.995856570 Hartree
167	O12 Ryd(3d)	0.002137437	1.916593383 Hartree
168	C13 Cor(1S)	1.999289348	-10.222360789 Hartree
169	C13 Val(2S)	0.777874011	-0.182676173 Hartree
170	C13 Ryd(3S)	0.007069525	1.327202382 Hartree
171	C13 Ryd(4S)	0.000465733	3.596070591 Hartree
172	C13 Val(2p)	0.812226894	-0.074085528 Hartree
173	C13 Ryd(3p)	0.007936542	0.692067608 Hartree
174	C13 Val(2p)	0.758104105	-0.004201122 Hartree
175	C13 Ryd(3p)	0.017348289	0.779225008 Hartree
176	C13 Val(2p)	0.761276731	-0.123058661 Hartree
177	C13 Ryd(3p)	0.003627667	0.633548777 Hartree
178	C13 Ryd(3d)	0.003173099	2.615651942 Hartree
179	C13 Ryd(3d)	0.000653912	2.264222255 Hartree
180	C13 Ryd(3d)	0.002154591	2.433958959 Hartree
181	C13 Ryd(3d)	0.001357876	2.548750443 Hartree
182	C13 Ryd(3d)	0.000832936	2.297511541 Hartree
183	O14 Cor(1S)	1.999783554	-18.894142757 Hartree
184	O14 Val(2S)	1.699795418	-0.908295270 Hartree
185	O14 Ryd(3S)	0.000830019	2.178114248 Hartree
186	O14 Ryd(4S)	0.000075287	3.479582453 Hartree
187	O14 Val(2p)	1.736398586	-0.267488690 Hartree
188	O14 Ryd(3p)	0.001438880	1.132183608 Hartree
189	O14 Val(2p)	1.582370273	-0.322667528 Hartree
190	O14 Ryd(3p)	0.000304443	1.349841206 Hartree
191	O14 Val(2p)	1.505559079	-0.261960211 Hartree
192	O14 Ryd(3p)	0.000734545	1.072714713 Hartree
193	O14 Ryd(3d)	0.004823454	1.994864038 Hartree
194	O14 Ryd(3d)	0.000121905	1.815192454 Hartree
195	O14 Ryd(3d)	0.004805068	1.932261783 Hartree
196	O14 Ryd(3d)	0.004652816	2.351769071 Hartree
197	O14 Ryd(3d)	0.001494149	1.987800431 Hartree
198	O15 Cor(1S)	1.999785285	-18.892026239 Hartree
199	O15 Val(2S)	1.700051721	-0.906161765 Hartree
200	O15 Ryd(3S)	0.000842667	2.169594280 Hartree
201	O15 Ryd(4S)	0.000074437	3.486081742 Hartree
202	O15 Val(2p)	1.678389641	-0.273157207 Hartree
203	O15 Ryd(3p)	0.001055684	1.165941285 Hartree
204	O15 Val(2p)	1.653873786	-0.290089963 Hartree
205	O15 Ryd(3p)	0.001016115	1.202186428 Hartree
206	O15 Val(2p)	1.487897002	-0.281613686 Hartree
207	O15 Ryd(3p)	0.000420601	1.177334584 Hartree
208	O15 Ryd(3d)	0.002976630	2.014268410 Hartree
209	O15 Ryd(3d)	0.002620390	2.021835292 Hartree
210	O15 Ryd(3d)	0.003754785	2.222856951 Hartree
211	O15 Ryd(3d)	0.002976223	1.960447697 Hartree
212	O15 Ryd(3d)	0.003561848	1.872391826 Hartree
213	H16 Val(1S)	0.713188149	0.063448902 Hartree
214	H16 Ryd(2S)	0.001409464	0.634471391 Hartree
215	H17 Val(1S)	0.721964399	0.085823445 Hartree
216	H17 Ryd(2S)	0.001790299	0.642326191 Hartree
217	H18 Val(1S)	0.757938080	0.066808937 Hartree
218	H18 Ryd(2S)	0.001287866	0.653436764 Hartree
219	H19 Val(1S)	0.747396081	0.073429245 Hartree
220	H19 Ryd(2S)	0.000997424	0.648456150 Hartree
221	H20 Val(1S)	0.759826816	0.067293049 Hartree
222	H20 Ryd(2S)	0.001315006	0.655292666 Hartree
223	H21 Val(1S)	0.745983546	0.075995747 Hartree
224	H21 Ryd(2S)	0.001042086	0.646485632 Hartree
225	H22 Val(1S)	0.719513491	0.091127403 Hartree
226	H22 Ryd(2S)	0.001656304	0.635845981 Hartree
227	H23 Val(1S)	0.752733387	0.086084687 Hartree
228	H23 Ryd(2S)	0.000964415	0.573222918 Hartree
229	H24 Val(1S)	0.744921358	0.074915997 Hartree
230	H24 Ryd(2S)	0.001265448	0.685704564 Hartree
231	H25 Val(1S)	0.755683164	0.070793485 Hartree
232	H25 Ryd(2S)	0.000917487	0.659420499 Hartree
233	H26 Val(1S)	0.758026577	0.062601475 Hartree
234	H26 Ryd(2S)	0.001112767	0.661628941 Hartree

Natural Hybrid Orbitals

Display Range		- / 234
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(28.85%)p2.46(71.10%)d0.00(0.05%)	0.978342946	-0.085921124 Hartree
2	BD(1)C2(C1) 2s(32.88%)p2.04(67.09%)d0.00(0.03%)	1.024125013	-0.114790731 Hartree
3	BD(1)C1(H24) 1s(23.68%)p3.22(76.26%)d0.00(0.06%)	1.242484672	-0.144379292 Hartree
4	BD(1)H24(C1) 24s(100.00%)	0.744918524	0.076024722 Hartree
5	BD(1)C1(H25) 1s(24.11%)p3.14(75.83%)d0.00(0.06%)	1.238595666	-0.144287535 Hartree
6	BD(1)H25(C1) 25s(100.00%)	0.755682667	0.071248769 Hartree
7	BD(1)C1(H26) 1s(23.36%)p3.28(76.58%)d0.00(0.06%)	1.229821958	-0.143895410 Hartree
8	BD(1)H26(C1) 26s(100.00%)	0.758024447	0.063548621 Hartree
9	BD(1)C2(C3) 2s(36.93%)p1.71(63.03%)d0.00(0.03%)	1.016223978	-0.044056608 Hartree
10	BD(1)C3(C2) 3s(37.54%)p1.66(62.42%)d0.00(0.04%)	0.981186381	-0.019305379 Hartree
11	BD(2)C2(C3) 2s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.989588180	-0.103816859 Hartree
12	BD(2)C3(C2) 3s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.033863774	-0.109662766 Hartree
13	BD(1)C2(C7) 2s(30.07%)p2.32(69.89%)d0.00(0.04%)	0.985664317	-0.096614566 Hartree
14	BD(1)C7(C2) 7s(25.62%)p2.90(74.33%)d0.00(0.05%)	1.010901332	-0.108613195 Hartree
15	BD(1)C3(C4) 3s(31.42%)p2.18(68.53%)d0.00(0.05%)	0.971263616	-0.086437369 Hartree
16	BD(1)C4(C3) 4s(25.29%)p2.95(74.66%)d0.00(0.05%)	1.019350297	-0.111005171 Hartree
17	BD(1)C3(H23) 3s(30.92%)p2.23(69.03%)d0.00(0.05%)	1.245224742	-0.153713984 Hartree
18	BD(1)H23(C3) 23s(100.00%)	0.752727631	0.087548421 Hartree
19	BD(1)C4(C5) 4s(25.42%)p2.93(74.54%)d0.00(0.04%)	1.015901422	-0.121928527 Hartree
20	BD(1)C5(C4) 5s(26.91%)p2.72(73.05%)d0.00(0.04%)	0.974938182	-0.108148241 Hartree
21	BD(1)C4(C9) 4s(24.54%)p3.07(75.41%)d0.00(0.05%)	0.962506968	-0.115218304 Hartree
22	BD(1)C9(C4) 9s(27.94%)p2.58(72.03%)d0.00(0.03%)	1.024686191	-0.137928410 Hartree
23	BD(1)C4(H22) 4s(24.55%)p3.07(75.39%)d0.00(0.06%)	1.273769537	-0.159763157 Hartree
24	BD(1)H22(C4) 22s(100.00%)	0.719505111	0.093070793 Hartree
25	BD(1)C5(C6) 5s(26.84%)p2.72(73.12%)d0.00(0.05%)	0.997054789	-0.114245766 Hartree
26	BD(1)C6(C5) 6s(26.93%)p2.71(73.03%)d0.00(0.05%)	1.001015064	-0.116015732 Hartree
27	BD(1)C5(H20) 5s(22.81%)p3.38(77.13%)d0.00(0.07%)	1.235457141	-0.144771716 Hartree
28	BD(1)H20(C5) 20s(100.00%)	0.759822859	0.068582512 Hartree
29	BD(1)C5(H21) 5s(23.38%)p3.27(76.56%)d0.00(0.06%)	1.246461885	-0.146638124 Hartree
30	BD(1)H21(C5) 21s(100.00%)	0.745982111	0.076780800 Hartree
31	BD(1)C6(C7) 6s(26.86%)p2.72(73.10%)d0.00(0.04%)	0.969876044	-0.109052231 Hartree
32	BD(1)C7(C6) 7s(25.24%)p2.96(74.72%)d0.00(0.04%)	1.018132929	-0.124915983 Hartree
33	BD(1)C6(H18) 6s(22.83%)p3.38(77.10%)d0.00(0.06%)	1.236540304	-0.146504183 Hartree
34	BD(1)H18(C6) 18s(100.00%)	0.757934453	0.068043660 Hartree
35	BD(1)C6(H19) 6s(23.30%)p3.29(76.63%)d0.00(0.06%)	1.245035721	-0.148003004 Hartree
36	BD(1)H19(C6) 19s(100.00%)	0.747394663	0.074208012 Hartree
37	BD(1)C7(C8) 7s(24.39%)p3.10(75.56%)d0.00(0.05%)	0.964512385	-0.118283383 Hartree
38	BD(1)C8(C7) 8s(27.88%)p2.59(72.09%)d0.00(0.03%)	1.019510509	-0.138571829 Hartree
39	BD(1)C7(H17) 7s(24.56%)p3.07(75.38%)d0.00(0.06%)	1.271784422	-0.162468945 Hartree
40	BD(1)H17(C7) 17s(100.00%)	0.721954336	0.087931514 Hartree
41	BD(1)C8(C9) 8s(25.44%)p2.93(74.51%)d0.00(0.05%)	0.997782646	-0.130412403 Hartree
42	BD(1)C9(C8) 9s(25.35%)p2.94(74.60%)d0.00(0.05%)	0.994057126	-0.128723778 Hartree
43	BD(1)C8(C13) 8s(23.73%)p3.21(76.21%)d0.00(0.06%)	1.075760265	-0.164894520 Hartree
44	BD(1)C13(C8) 13s(39.03%)p1.56(60.91%)d0.00(0.06%)	0.981154998	-0.135406350 Hartree
45	BD(1)C8(H16) 8s(22.84%)p3.38(77.10%)d0.00(0.06%)	1.263734161	-0.177795511 Hartree
46	BD(1)H16(C8) 16s(100.00%)	0.713180056	0.065389682 Hartree
47	BD(1)C9(H10) 9s(22.84%)p3.38(77.10%)d0.00(0.06%)	1.262959678	-0.176271590 Hartree
48	BD(1)H10(C9) 10s(100.00%)	0.714517289	0.066083457 Hartree
49	BD(1)C9(C11) 9s(23.77%)p3.21(76.17%)d0.00(0.07%)	1.076104013	-0.163507038 Hartree
50	BD(1)C11(C9) 11s(39.02%)p1.56(60.91%)d0.00(0.06%)	0.980845674	-0.133643864 Hartree
51	BD(1)C11(O12) 11s(26.40%)p2.78(73.41%)d0.01(0.20%)	0.677994094	-0.068070176 Hartree
52	BD(1)O12(C11) 12s(32.10%)p2.11(67.69%)d0.01(0.21%)	1.426432563	-0.541206223 Hartree
53	BD(1)C11(O15) 11s(34.16%)p1.92(65.73%)d0.00(0.10%)	0.697016419	0.007282799 Hartree
54	BD(1)O15(C11) 15s(41.39%)p1.41(58.24%)d0.01(0.37%)	1.317998512	-0.520833317 Hartree
55	BD(2)C11(O15) 11s(0.37%)p99.99(99.46%)d0.45(0.17%)	0.760811330	-0.144445562 Hartree
56	BD(2)O15(C11) 15s(0.34%)p99.99(99.32%)d1.01(0.34%)	1.404785898	-0.259716978 Hartree
57	BD(1)O12(C13) 12s(32.03%)p2.12(67.76%)d0.01(0.21%)	1.425021299	-0.540911666 Hartree
58	BD(1)C13(O12) 13s(26.43%)p2.78(73.37%)d0.01(0.20%)	0.678932679	-0.069610789 Hartree
59	BD(1)C13(O14) 13s(33.99%)p1.94(65.91%)d0.00(0.10%)	0.697204386	0.004490825 Hartree
60	BD(1)O14(C13) 14s(41.27%)p1.41(58.36%)d0.01(0.37%)	1.318718623	-0.522332842 Hartree
61	BD(2)C13(O14) 13s(0.51%)p99.99(99.32%)d0.33(0.17%)	0.759940188	-0.145818104 Hartree
62	BD(2)O14(C13) 14s(0.50%)p99.99(99.16%)d0.69(0.34%)	1.407285100	-0.263379123 Hartree
63	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999331933	-10.060909084 Hartree
64	CR(1)C2 s(100.00%)	1.998944931	-10.045747919 Hartree
65	CR(1)C3 s(100.00%)p0.00(0.00%)	1.998848392	-10.035530490 Hartree
66	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999138258	-10.068577663 Hartree
67	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999295582	-10.065955970 Hartree
68	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999296863	-10.067553228 Hartree
69	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999081073	-10.067296264 Hartree
70	CR(1)C8 s(100.00%)p0.00(0.00%)	1.999058644	-10.081162333 Hartree
71	CR(1)C9 s(100.00%)p0.00(0.00%)	1.999058959	-10.079760998 Hartree
72	CR(1)C11 s(100.00%)p0.00(0.00%)	1.999295842	-10.220999723 Hartree
73	CR(1)O12 s(100.00%)p0.00(0.00%)	1.999662041	-19.013578243 Hartree
74	CR(1)C13 s(100.00%)p0.00(0.00%)	1.999296362	-10.222491164 Hartree
75	CR(1)O14 s(100.00%)p0.00(0.00%)	1.999781500	-18.895595808 Hartree
76	CR(1)O15 s(100.00%)p0.00(0.00%)	1.999783194	-18.893485701 Hartree
77	LP(1)O12 s(34.87%)p1.86(65.00%)d0.00(0.14%)	1.960392221	-0.573808399 Hartree
78	LP(2)O12 s(0.93%)p99.99(98.83%)d0.26(0.24%)	1.712690868	-0.360997080 Hartree
79	LP(1)O14 s(57.90%)p0.73(42.05%)d0.00(0.05%)	1.976581409	-0.699950840 Hartree
80	LP(2)O14 s(0.30%)p99.99(99.44%)d0.88(0.26%)	1.837749063	-0.274256132 Hartree
81	LP(1)O15 s(57.93%)p0.73(42.02%)d0.00(0.05%)	1.976865878	-0.697928916 Hartree
82	LP(2)O15 s(0.30%)p99.99(99.44%)d0.87(0.26%)	1.836803815	-0.271960429 Hartree
83	RY*(1)C1 s(0.09%)p99.99(92.28%)d80.80(7.63%)	0.002940398	0.800437775 Hartree
84	RY*(2)C1 s(0.04%)p99.99(59.72%)d99.99(40.25%)	0.000914728	1.247914837 Hartree
85	RY*(3)C1 s(25.28%)p2.92(73.92%)d0.03(0.80%)	0.000613588	0.725634628 Hartree
86	RY*(4)C1 s(11.32%)p3.37(38.12%)d4.47(50.56%)	0.000049287	1.398477043 Hartree
87	RY*(5)C1 s(43.82%)p0.55(24.21%)d0.73(31.97%)	0.000034347	1.399827959 Hartree
88	RY*(6)C1 s(99.27%)p0.00(0.31%)d0.00(0.41%)	0.000004268	4.219707558 Hartree
89	RY*(7)C1 s(0.68%)p0.34(0.23%)d99.99(99.09%)	0.000003136	1.926791381 Hartree
90	RY*(8)C1 s(17.67%)p0.21(3.77%)d4.45(78.57%)	0.000011124	1.925896992 Hartree
91	RY*(9)C1 s(1.68%)p1.21(2.03%)d57.38(96.29%)	0.000009502	2.016494149 Hartree
92	RY*(10)C1 s(0.15%)p37.27(5.65%)d99.99(94.20%)	0.000010980	2.077263979 Hartree
93	RY*(1)C2 s(19.34%)p3.86(74.62%)d0.31(6.04%)	0.004011706	1.329459817 Hartree
94	RY*(2)C2 s(2.22%)p41.49(92.29%)d2.46(5.48%)	0.003888037	0.944452144 Hartree
95	RY*(3)C2 s(0.03%)p99.99(91.76%)d99.99(8.21%)	0.003842221	0.907500965 Hartree
96	RY*(4)C2 s(77.21%)p0.23(17.85%)d0.06(4.94%)	0.000873234	1.204655285 Hartree
97	RY*(5)C2 s(0.46%)p0.60(0.27%)d99.99(99.27%)	0.000424364	1.963513240 Hartree
98	RY*(6)C2 s(2.33%)p1.40(3.28%)d40.42(94.39%)	0.000297986	2.370350328 Hartree
99	RY*(7)C2 s(3.69%)p2.87(10.60%)d23.22(85.71%)	0.000116700	2.262456076 Hartree
100	RY*(8)C2 s(0.33%)p25.82(8.54%)d99.99(91.13%)	0.000069345	1.870623032 Hartree
101	RY*(9)C2 s(0.07%)p2.92(0.21%)d99.99(99.72%)	0.000029224	2.293755291 Hartree
102	RY*(10)C2 s(94.41%)p0.01(0.65%)d0.05(4.93%)	0.000032266	4.233051583 Hartree
103	RY*(1)C3 s(0.34%)p99.99(89.55%)d30.07(10.11%)	0.003855200	1.294853362 Hartree
104	RY*(2)C3 s(9.99%)p8.20(81.88%)d0.81(8.13%)	0.002378223	0.841892297 Hartree
105	RY*(3)C3 s(10.62%)p7.89(83.81%)d0.53(5.58%)	0.002200630	0.842187042 Hartree
106	RY*(4)C3 s(77.10%)p0.24(18.20%)d0.06(4.70%)	0.000852270	1.185328225 Hartree
107	RY*(5)C3 s(5.16%)p0.41(2.11%)d17.97(92.73%)	0.000103503	2.412331842 Hartree
108	RY*(6)C3 s(0.09%)p99.99(10.55%)d99.99(89.36%)	0.000073162	1.841132695 Hartree
109	RY*(7)C3 s(26.03%)p0.18(4.66%)d2.66(69.31%)	0.000035200	2.727569122 Hartree
110	RY*(8)C3 s(0.00%)p1.00(1.84%)d53.36(98.16%)	0.000023934	1.930123390 Hartree
111	RY*(9)C3 s(0.25%)p15.51(3.94%)d99.99(95.80%)	0.000019270	2.260695762 Hartree
112	RY*(10)C3 s(70.53%)p0.05(3.55%)d0.37(25.92%)	0.000012211	3.593996054 Hartree
113	RY*(1)C4 s(2.87%)p31.79(91.18%)d2.07(5.95%)	0.004173642	1.137850280 Hartree
114	RY*(2)C4 s(0.26%)p99.99(92.18%)d29.33(7.56%)	0.002975730	0.990154595 Hartree
115	RY*(3)C4 s(0.38%)p99.99(97.55%)d5.53(2.08%)	0.001689393	0.736884770 Hartree
116	RY*(4)C4 s(5.78%)p0.07(0.43%)d16.23(93.79%)	0.000632322	2.026851262 Hartree
117	RY*(5)C4 s(73.76%)p0.05(3.47%)d0.31(22.76%)	0.000593180	1.902069460 Hartree
118	RY*(6)C4 s(12.07%)p0.03(0.41%)d7.25(87.52%)	0.000352780	2.117306679 Hartree
119	RY*(7)C4 s(2.40%)p0.73(1.76%)d39.93(95.84%)	0.000163743	2.162074352 Hartree
120	RY*(8)C4 s(1.98%)p1.72(3.39%)d47.91(94.64%)	0.000099241	2.175249527 Hartree
121	RY*(9)C4 s(0.81%)p11.86(9.62%)d99.99(89.57%)	0.000026162	2.014734177 Hartree
122	RY*(10)C4 s(99.90%)p0.00(0.01%)d0.00(0.09%)	0.000017821	4.263603743 Hartree
123	RY*(1)C5 s(0.07%)p99.99(93.32%)d93.09(6.61%)	0.004222469	1.111821400 Hartree
124	RY*(2)C5 s(2.18%)p37.94(82.69%)d6.94(15.13%)	0.001843094	0.881301871 Hartree
125	RY*(3)C5 s(2.65%)p35.64(94.37%)d1.12(2.98%)	0.001054716	0.707530123 Hartree
126	RY*(4)C5 s(89.14%)p0.02(2.07%)d0.10(8.80%)	0.000626557	1.650417298 Hartree
127	RY*(5)C5 s(0.71%)p0.83(0.58%)d99.99(98.71%)	0.000337005	1.917220378 Hartree
128	RY*(6)C5 s(0.16%)p27.71(4.34%)d99.99(95.51%)	0.000145621	2.122702848 Hartree
129	RY*(7)C5 s(1.50%)p7.65(11.46%)d58.15(87.04%)	0.000052115	1.991794482 Hartree
130	RY*(8)C5 s(16.75%)p0.42(7.03%)d4.55(76.22%)	0.000026034	2.277668445 Hartree
131	RY*(9)C5 s(0.22%)p12.36(2.68%)d99.99(97.11%)	0.000010183	2.085575472 Hartree
132	RY*(10)C5 s(86.71%)p0.02(1.61%)d0.13(11.69%)	0.000006864	3.825909937 Hartree
133	RY*(1)C6 s(0.04%)p99.99(93.22%)d99.99(6.74%)	0.004322130	1.123688252 Hartree
134	RY*(2)C6 s(1.80%)p46.04(82.97%)d8.45(15.23%)	0.001859612	0.885548605 Hartree
135	RY*(3)C6 s(3.07%)p30.48(93.50%)d1.12(3.43%)	0.001047832	0.717590452 Hartree
136	RY*(4)C6 s(89.57%)p0.02(2.19%)d0.09(8.24%)	0.000610995	1.659703047 Hartree
137	RY*(5)C6 s(0.39%)p1.35(0.53%)d99.99(99.09%)	0.000333045	1.907102580 Hartree
138	RY*(6)C6 s(0.09%)p35.42(3.36%)d99.99(96.54%)	0.000135576	2.157793039 Hartree
139	RY*(7)C6 s(2.64%)p5.33(14.10%)d31.48(83.25%)	0.000048423	1.947081632 Hartree
140	RY*(8)C6 s(16.12%)p0.35(5.58%)d4.86(78.30%)	0.000024468	2.312002732 Hartree
141	RY*(9)C6 s(0.75%)p3.52(2.66%)d99.99(96.59%)	0.000008050	2.105791856 Hartree
142	RY*(10)C6 s(85.60%)p0.02(2.03%)d0.14(12.37%)	0.000006391	3.792454085 Hartree
143	RY*(1)C7 s(5.00%)p17.77(88.82%)d1.24(6.19%)	0.004262636	1.164065976 Hartree
144	RY*(2)C7 s(0.08%)p99.99(91.59%)d99.99(8.33%)	0.002600538	0.975363953 Hartree
145	RY*(3)C7 s(0.08%)p99.99(96.71%)d39.05(3.21%)	0.001668522	0.755555088 Hartree
146	RY*(4)C7 s(14.49%)p0.11(1.64%)d5.79(83.88%)	0.000591007	1.975793382 Hartree
147	RY*(5)C7 s(65.91%)p0.06(3.96%)d0.46(30.13%)	0.000534389	1.970853832 Hartree
148	RY*(6)C7 s(10.83%)p0.06(0.68%)d8.17(88.49%)	0.000391022	2.123885470 Hartree
149	RY*(7)C7 s(2.03%)p1.08(2.20%)d47.09(95.76%)	0.000154924	2.175950986 Hartree
150	RY*(8)C7 s(1.87%)p2.45(4.59%)d49.96(93.54%)	0.000095259	2.183212743 Hartree
151	RY*(9)C7 s(8.43%)p1.08(9.08%)d9.79(82.49%)	0.000035567	2.236245330 Hartree
152	RY*(10)C7 s(91.46%)p0.01(0.75%)d0.09(7.79%)	0.000014468	4.066097740 Hartree
153	RY*(1)C8 s(0.20%)p99.99(93.24%)d32.42(6.56%)	0.004225075	1.171236181 Hartree
154	RY*(2)C8 s(1.17%)p82.53(96.64%)d1.87(2.19%)	0.002934397	0.823696450 Hartree
155	RY*(3)C8 s(0.29%)p99.99(91.43%)d28.18(8.28%)	0.002286411	0.907445279 Hartree
156	RY*(4)C8 s(94.45%)p0.01(1.00%)d0.05(4.55%)	0.000899186	1.751474597 Hartree
157	RY*(5)C8 s(1.50%)p0.58(0.87%)d65.03(97.63%)	0.000418291	2.111095429 Hartree
158	RY*(6)C8 s(0.58%)p10.62(6.12%)d99.99(93.31%)	0.000261540	2.069363500 Hartree
159	RY*(7)C8 s(1.24%)p2.42(2.99%)d77.44(95.77%)	0.000233502	2.133957771 Hartree
160	RY*(8)C8 s(0.89%)p4.22(3.75%)d99.99(95.37%)	0.000117649	2.131254818 Hartree
161	RY*(9)C8 s(4.97%)p0.78(3.87%)d18.32(91.15%)	0.000080776	2.292180946 Hartree
162	RY*(10)C8 s(94.82%)p0.00(0.17%)d0.05(5.01%)	0.000027913	4.185247090 Hartree
163	RY*(1)C9 s(0.18%)p99.99(93.52%)d34.30(6.29%)	0.004100285	1.149772843 Hartree
164	RY*(2)C9 s(1.21%)p79.83(96.95%)d1.51(1.84%)	0.002878907	0.817154629 Hartree
165	RY*(3)C9 s(0.34%)p99.99(91.18%)d24.90(8.48%)	0.002304545	0.910058963 Hartree
166	RY*(4)C9 s(93.74%)p0.01(1.04%)d0.06(5.22%)	0.000914721	1.743760326 Hartree
167	RY*(5)C9 s(2.06%)p0.44(0.91%)d47.09(97.03%)	0.000424687	2.113510161 Hartree
168	RY*(6)C9 s(1.02%)p5.21(5.33%)d91.68(93.65%)	0.000265659	2.107745053 Hartree
169	RY*(7)C9 s(0.85%)p4.72(4.03%)d99.99(95.12%)	0.000243222	2.085181957 Hartree
170	RY*(8)C9 s(0.79%)p4.30(3.38%)d99.99(95.83%)	0.000116133	2.148470691 Hartree
171	RY*(9)C9 s(4.43%)p0.82(3.62%)d20.74(91.95%)	0.000088619	2.273297582 Hartree
172	RY*(10)C9 s(95.46%)p0.00(0.15%)d0.05(4.39%)	0.000028537	4.193412961 Hartree
173	RY*(1)H10 s(100.00%)	0.001420305	0.633688503 Hartree
174	RY*(1)C11 s(18.50%)p4.39(81.16%)d0.02(0.34%)	0.017445953	0.749495140 Hartree
175	RY*(2)C11 s(1.47%)p53.88(78.97%)d13.35(19.57%)	0.010259150	1.149376436 Hartree
176	RY*(3)C11 s(11.56%)p4.25(49.07%)d3.41(39.38%)	0.002738215	1.381299459 Hartree
177	RY*(4)C11 s(3.62%)p4.47(16.18%)d22.18(80.21%)	0.002279917	2.294361334 Hartree
178	RY*(5)C11 s(23.26%)p0.29(6.79%)d3.01(69.95%)	0.002079701	1.979193166 Hartree
179	RY*(6)C11 s(15.24%)p2.49(37.93%)d3.07(46.82%)	0.001361792	1.517492813 Hartree
180	RY*(7)C11 s(43.14%)p0.05(2.15%)d1.27(54.71%)	0.000507419	2.168766515 Hartree
181	RY*(8)C11 s(69.76%)p0.11(7.38%)d0.33(22.86%)	0.000185866	3.724400923 Hartree
182	RY*(9)C11 s(1.73%)p11.69(20.21%)d45.16(78.06%)	0.000084177	1.788248035 Hartree
183	RY*(10)C11 s(11.77%)p0.06(0.65%)d7.44(87.58%)	0.000025239	2.374882072 Hartree
184	RY*(1)O12 s(60.87%)p0.62(37.70%)d0.02(1.44%)	0.001846732	1.865286824 Hartree
185	RY*(2)O12 s(30.03%)p1.84(55.31%)d0.49(14.66%)	0.001339132	1.182746823 Hartree
186	RY*(3)O12 s(0.47%)p99.99(97.63%)d4.07(1.90%)	0.000935777	1.095828144 Hartree
187	RY*(4)O12 s(0.00%)p1.00(34.02%)d1.94(65.98%)	0.000604904	2.312336021 Hartree
188	RY*(5)O12 s(0.00%)p1.00(63.85%)d0.57(36.15%)	0.000318373	1.530921896 Hartree
189	RY*(6)O12 s(22.42%)p0.29(6.51%)d3.17(71.08%)	0.000183778	2.264182453 Hartree
190	RY*(7)O12 s(0.01%)p99.99(2.40%)d99.99(97.59%)	0.000157977	1.851001405 Hartree
191	RY*(8)O12 s(17.74%)p0.09(1.65%)d4.54(80.61%)	0.000051205	2.210465302 Hartree
192	RY*(9)O12 s(67.03%)p0.00(0.16%)d0.49(32.81%)	0.000014965	3.548322010 Hartree
193	RY*(10)O12 s(1.52%)p0.98(1.49%)d63.91(96.99%)	0.000024106	1.788721494 Hartree
194	RY*(1)C13 s(18.38%)p4.42(81.31%)d0.02(0.31%)	0.017434442	0.757340728 Hartree
195	RY*(2)C13 s(1.50%)p52.66(79.10%)d12.91(19.40%)	0.010228754	1.143652417 Hartree
196	RY*(3)C13 s(8.54%)p5.19(44.30%)d5.52(47.16%)	0.002697283	1.498310037 Hartree
197	RY*(4)C13 s(3.12%)p5.24(16.34%)d25.82(80.54%)	0.002291794	2.294461118 Hartree
198	RY*(5)C13 s(26.63%)p0.33(8.91%)d2.42(64.46%)	0.002043417	1.922363103 Hartree
199	RY*(6)C13 s(14.79%)p2.68(39.60%)d3.08(45.61%)	0.001380009	1.477465418 Hartree
200	RY*(7)C13 s(44.95%)p0.05(2.16%)d1.18(52.88%)	0.000490112	2.162153954 Hartree
201	RY*(8)C13 s(70.58%)p0.10(7.38%)d0.31(22.04%)	0.000188666	3.734632551 Hartree
202	RY*(9)C13 s(1.29%)p15.85(20.45%)d60.66(78.26%)	0.000084631	1.794048146 Hartree
203	RY*(10)C13 s(10.26%)p0.09(0.94%)d8.66(88.81%)	0.000023540	2.366235341 Hartree
204	RY*(1)O14 s(3.12%)p30.48(95.19%)d0.54(1.69%)	0.001654765	1.252165626 Hartree
205	RY*(2)O14 s(73.86%)p0.33(24.02%)d0.03(2.11%)	0.000661361	2.468110570 Hartree
206	RY*(3)O14 s(1.51%)p62.39(94.08%)d2.92(4.41%)	0.000451951	1.121624233 Hartree
207	RY*(4)O14 s(22.04%)p0.33(7.24%)d3.21(70.72%)	0.000141525	2.570743865 Hartree
208	RY*(5)O14 s(31.57%)p1.63(51.53%)d0.54(16.90%)	0.000083121	1.320213629 Hartree
209	RY*(6)O14 s(5.11%)p2.24(11.47%)d16.32(83.42%)	0.000045944	1.855247001 Hartree
210	RY*(7)O14 s(1.69%)p1.09(1.84%)d56.93(96.46%)	0.000008894	1.796361146 Hartree
211	RY*(8)O14 s(1.05%)p0.48(0.50%)d93.59(98.44%)	0.000007350	1.897168685 Hartree
212	RY*(9)O14 s(56.49%)p0.23(13.14%)d0.54(30.38%)	0.000008104	3.102909244 Hartree
213	RY*(10)O14 s(3.58%)p0.55(1.98%)d26.35(94.44%)	0.000008765	1.910740295 Hartree
214	RY*(1)O15 s(3.23%)p29.42(95.12%)d0.51(1.65%)	0.001661003	1.252908764 Hartree
215	RY*(2)O15 s(73.54%)p0.33(24.48%)d0.03(1.98%)	0.000660135	2.441859375 Hartree
216	RY*(3)O15 s(1.61%)p58.29(93.69%)d2.92(4.70%)	0.000433401	1.125426187 Hartree
217	RY*(4)O15 s(22.99%)p0.28(6.33%)d3.07(70.68%)	0.000141078	2.600694014 Hartree
218	RY*(5)O15 s(31.88%)p1.67(53.20%)d0.47(14.93%)	0.000084549	1.292748061 Hartree
219	RY*(6)O15 s(4.12%)p2.22(9.16%)d21.02(86.72%)	0.000046289	1.883081442 Hartree
220	RY*(7)O15 s(7.39%)p0.32(2.33%)d12.21(90.27%)	0.000008821	2.008567311 Hartree
221	RY*(8)O15 s(20.40%)p0.20(4.18%)d3.70(75.42%)	0.000006125	2.346229347 Hartree
222	RY*(9)O15 s(33.87%)p0.32(10.76%)d1.63(55.37%)	0.000008728	2.516412328 Hartree
223	RY*(10)O15 s(1.00%)p1.75(1.75%)d97.29(97.25%)	0.000009389	1.825888147 Hartree
224	RY*(1)H16 s(100.00%)	0.001417556	0.632530612 Hartree
225	RY*(1)H17 s(100.00%)	0.001800362	0.640218122 Hartree
226	RY*(1)H18 s(100.00%)	0.001291493	0.652202041 Hartree
227	RY*(1)H19 s(100.00%)	0.000998842	0.647677383 Hartree
228	RY*(1)H20 s(100.00%)	0.001318963	0.654003202 Hartree
229	RY*(1)H21 s(100.00%)	0.001043520	0.645700578 Hartree
230	RY*(1)H22 s(100.00%)	0.001664683	0.633902590 Hartree
231	RY*(1)H23 s(100.00%)	0.000970170	0.571759184 Hartree
232	RY*(1)H24 s(100.00%)	0.001268282	0.684595840 Hartree
233	RY*(1)H25 s(100.00%)	0.000917984	0.658965215 Hartree
234	RY*(1)H26 s(100.00%)	0.001114897	0.660681795 Hartree

Natural Bond Orbitals

Display Range		- / 234
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	7549, 7550	1.983607313	-0.630742928 Hartree
2	BD(1)C1-H24	7551, 7552	1.977985430	-0.492477173 Hartree
3	BD(1)C1-H25	7553, 7554	1.989230289	-0.495191844 Hartree
4	BD(1)C1-H26	7555, 7556	1.978478631	-0.495045896 Hartree
5	BD(1)C2-C3	7557, 7558	1.978019309	-0.730545430 Hartree
6	BD(2)C2-C3	7559, 7560	1.940450796	-0.268086130 Hartree
7	BD(1)C2-C7	7561, 7562	1.965361910	-0.613203484 Hartree
8	BD(1)C3-C4	7563, 7564	1.970315551	-0.609226777 Hartree
9	BD(1)C3-H23	7565, 7566	1.982026552	-0.517975317 Hartree
10	BD(1)C4-C5	7567, 7568	1.969052703	-0.593883942 Hartree
11	BD(1)C4-C9	7569, 7570	1.957205541	-0.608427223 Hartree
12	BD(1)C4-H22	7571, 7572	1.977917750	-0.498776900 Hartree
13	BD(1)C5-C6	7573, 7574	1.985126955	-0.596147111 Hartree
14	BD(1)C5-H20	7575, 7576	1.982458056	-0.493990936 Hartree
15	BD(1)C5-H21	7577, 7578	1.982739469	-0.492049227 Hartree
16	BD(1)C6-C7	7579, 7580	1.967495131	-0.594800862 Hartree
17	BD(1)C6-H18	7581, 7582	1.982268770	-0.495299339 Hartree
18	BD(1)C6-H19	7583, 7584	1.982655904	-0.493676722 Hartree
19	BD(1)C7-C8	7585, 7586	1.955628971	-0.609587777 Hartree
20	BD(1)C7-H17	7587, 7588	1.977673911	-0.501846084 Hartree
21	BD(1)C8-C9	7589, 7590	1.967757190	-0.617354070 Hartree
22	BD(1)C8-C13	7591, 7592	1.982111888	-0.664349683 Hartree
23	BD(1)C8-H16	7593, 7594	1.958368929	-0.515695800 Hartree
24	BD(1)C9-H10	7595, 7596	1.958558446	-0.514583547 Hartree
25	BD(1)C9-C11	7597, 7598	1.982145703	-0.662748240 Hartree
26	BD(1)C11-O12	7599, 7600	1.987620459	-0.936422990 Hartree
27	BD(1)C11-O15	7601, 7602	1.996087665	-1.095337071 Hartree
28	BD(2)C11-O15	7603, 7604	1.990896448	-0.401495637 Hartree
29	BD(1)O12-C13	7605, 7606	1.987665660	-0.936796160 Hartree
30	BD(1)C13-O14	7607, 7608	1.996103636	-1.095147150 Hartree
31	BD(2)C13-O14	7609, 7610	1.990598164	-0.406412568 Hartree
32	CR(1)C1	7611	1.999331933	-10.060909084 Hartree
33	CR(1)C2	7612	1.998944931	-10.045747919 Hartree
34	CR(1)C3	7613	1.998848392	-10.035530490 Hartree
35	CR(1)C4	7614	1.999138258	-10.068577663 Hartree
36	CR(1)C5	7615	1.999295582	-10.065955970 Hartree
37	CR(1)C6	7616	1.999296863	-10.067553228 Hartree
38	CR(1)C7	7617	1.999081073	-10.067296264 Hartree
39	CR(1)C8	7618	1.999058644	-10.081162333 Hartree
40	CR(1)C9	7619	1.999058959	-10.079760998 Hartree
41	CR(1)C11	7620	1.999295842	-10.220999723 Hartree
42	CR(1)O12	7621	1.999662041	-19.013578243 Hartree
43	CR(1)C13	7622	1.999296362	-10.222491164 Hartree
44	CR(1)O14	7623	1.999781499	-18.895595798 Hartree
45	CR(1)O15	7624	1.999783193	-18.893485691 Hartree
46	LP(1)O12	7625	1.960392221	-0.573808399 Hartree
47	LP(2)O12	7626	1.712690867	-0.360997079 Hartree
48	LP(1)O14	7627	1.976581408	-0.699950840 Hartree
49	LP(2)O14	7628	1.837749063	-0.274256132 Hartree
50	LP(1)O15	7629	1.976865877	-0.697928915 Hartree
51	LP(2)O15	7630	1.836803815	-0.271960429 Hartree
52	RY*(1)C1	7631	0.002940398	0.800437775 Hartree
53	RY*(2)C1	7632	0.000914728	1.247914837 Hartree
54	RY*(3)C1	7633	0.000613588	0.725634628 Hartree
55	RY*(4)C1	7634	0.000049287	1.398477043 Hartree
56	RY*(5)C1	7635	0.000034347	1.399827959 Hartree
57	RY*(6)C1	7636	0.000004268	4.219707558 Hartree
58	RY*(7)C1	7637	0.000003136	1.926791381 Hartree
59	RY*(8)C1	7638	0.000011124	1.925896992 Hartree
60	RY*(9)C1	7639	0.000009502	2.016494149 Hartree
61	RY*(10)C1	7640	0.000010980	2.077263979 Hartree
62	RY*(1)C2	7641	0.004011706	1.329459817 Hartree
63	RY*(2)C2	7642	0.003888037	0.944452144 Hartree
64	RY*(3)C2	7643	0.003842221	0.907500965 Hartree
65	RY*(4)C2	7644	0.000873234	1.204655285 Hartree
66	RY*(5)C2	7645	0.000424364	1.963513240 Hartree
67	RY*(6)C2	7646	0.000297986	2.370350328 Hartree
68	RY*(7)C2	7647	0.000116700	2.262456076 Hartree
69	RY*(8)C2	7648	0.000069345	1.870623032 Hartree
70	RY*(9)C2	7649	0.000029224	2.293755291 Hartree
71	RY*(10)C2	7650	0.000032266	4.233051583 Hartree
72	RY*(1)C3	7651	0.003855200	1.294853362 Hartree
73	RY*(2)C3	7652	0.002378223	0.841892297 Hartree
74	RY*(3)C3	7653	0.002200630	0.842187042 Hartree
75	RY*(4)C3	7654	0.000852270	1.185328225 Hartree
76	RY*(5)C3	7655	0.000103503	2.412331842 Hartree
77	RY*(6)C3	7656	0.000073162	1.841132695 Hartree
78	RY*(7)C3	7657	0.000035200	2.727569122 Hartree
79	RY*(8)C3	7658	0.000023934	1.930123390 Hartree
80	RY*(9)C3	7659	0.000019270	2.260695762 Hartree
81	RY*(10)C3	7660	0.000012211	3.593996054 Hartree
82	RY*(1)C4	7661	0.004173642	1.137850280 Hartree
83	RY*(2)C4	7662	0.002975730	0.990154595 Hartree
84	RY*(3)C4	7663	0.001689393	0.736884770 Hartree
85	RY*(4)C4	7664	0.000632322	2.026851262 Hartree
86	RY*(5)C4	7665	0.000593180	1.902069460 Hartree
87	RY*(6)C4	7666	0.000352780	2.117306679 Hartree
88	RY*(7)C4	7667	0.000163743	2.162074352 Hartree
89	RY*(8)C4	7668	0.000099241	2.175249527 Hartree
90	RY*(9)C4	7669	0.000026162	2.014734177 Hartree
91	RY*(10)C4	7670	0.000017821	4.263603743 Hartree
92	RY*(1)C5	7671	0.004222469	1.111821400 Hartree
93	RY*(2)C5	7672	0.001843094	0.881301871 Hartree
94	RY*(3)C5	7673	0.001054716	0.707530123 Hartree
95	RY*(4)C5	7674	0.000626557	1.650417298 Hartree
96	RY*(5)C5	7675	0.000337005	1.917220378 Hartree
97	RY*(6)C5	7676	0.000145621	2.122702848 Hartree
98	RY*(7)C5	7677	0.000052115	1.991794482 Hartree
99	RY*(8)C5	7678	0.000026034	2.277668445 Hartree
100	RY*(9)C5	7679	0.000010183	2.085575472 Hartree
101	RY*(10)C5	7680	0.000006864	3.825909937 Hartree
102	RY*(1)C6	7681	0.004322130	1.123688252 Hartree
103	RY*(2)C6	7682	0.001859612	0.885548605 Hartree
104	RY*(3)C6	7683	0.001047832	0.717590452 Hartree
105	RY*(4)C6	7684	0.000610995	1.659703047 Hartree
106	RY*(5)C6	7685	0.000333045	1.907102580 Hartree
107	RY*(6)C6	7686	0.000135576	2.157793039 Hartree
108	RY*(7)C6	7687	0.000048423	1.947081632 Hartree
109	RY*(8)C6	7688	0.000024468	2.312002732 Hartree
110	RY*(9)C6	7689	0.000008050	2.105791856 Hartree
111	RY*(10)C6	7690	0.000006391	3.792454085 Hartree
112	RY*(1)C7	7691	0.004262636	1.164065976 Hartree
113	RY*(2)C7	7692	0.002600538	0.975363953 Hartree
114	RY*(3)C7	7693	0.001668522	0.755555088 Hartree
115	RY*(4)C7	7694	0.000591007	1.975793382 Hartree
116	RY*(5)C7	7695	0.000534389	1.970853832 Hartree
117	RY*(6)C7	7696	0.000391022	2.123885470 Hartree
118	RY*(7)C7	7697	0.000154924	2.175950986 Hartree
119	RY*(8)C7	7698	0.000095259	2.183212743 Hartree
120	RY*(9)C7	7699	0.000035567	2.236245330 Hartree
121	RY*(10)C7	7700	0.000014468	4.066097740 Hartree
122	RY*(1)C8	7701	0.004225075	1.171236181 Hartree
123	RY*(2)C8	7702	0.002934397	0.823696450 Hartree
124	RY*(3)C8	7703	0.002286411	0.907445279 Hartree
125	RY*(4)C8	7704	0.000899186	1.751474597 Hartree
126	RY*(5)C8	7705	0.000418291	2.111095429 Hartree
127	RY*(6)C8	7706	0.000261540	2.069363500 Hartree
128	RY*(7)C8	7707	0.000233502	2.133957771 Hartree
129	RY*(8)C8	7708	0.000117649	2.131254818 Hartree
130	RY*(9)C8	7709	0.000080776	2.292180946 Hartree
131	RY*(10)C8	7710	0.000027913	4.185247090 Hartree
132	RY*(1)C9	7711	0.004100285	1.149772843 Hartree
133	RY*(2)C9	7712	0.002878907	0.817154629 Hartree
134	RY*(3)C9	7713	0.002304545	0.910058963 Hartree
135	RY*(4)C9	7714	0.000914721	1.743760326 Hartree
136	RY*(5)C9	7715	0.000424687	2.113510161 Hartree
137	RY*(6)C9	7716	0.000265659	2.107745053 Hartree
138	RY*(7)C9	7717	0.000243222	2.085181957 Hartree
139	RY*(8)C9	7718	0.000116133	2.148470691 Hartree
140	RY*(9)C9	7719	0.000088619	2.273297582 Hartree
141	RY*(10)C9	7720	0.000028537	4.193412961 Hartree
142	RY*(1)H10	7721	0.001420305	0.633688503 Hartree
143	RY*(1)C11	7722	0.017445953	0.749495140 Hartree
144	RY*(2)C11	7723	0.010259150	1.149376436 Hartree
145	RY*(3)C11	7724	0.002738215	1.381299459 Hartree
146	RY*(4)C11	7725	0.002279917	2.294361334 Hartree
147	RY*(5)C11	7726	0.002079701	1.979193166 Hartree
148	RY*(6)C11	7727	0.001361792	1.517492813 Hartree
149	RY*(7)C11	7728	0.000507419	2.168766515 Hartree
150	RY*(8)C11	7729	0.000185866	3.724400923 Hartree
151	RY*(9)C11	7730	0.000084177	1.788248035 Hartree
152	RY*(10)C11	7731	0.000025239	2.374882072 Hartree
153	RY*(1)O12	7732	0.001846732	1.865286824 Hartree
154	RY*(2)O12	7733	0.001339132	1.182746823 Hartree
155	RY*(3)O12	7734	0.000935777	1.095828144 Hartree
156	RY*(4)O12	7735	0.000604904	2.312336021 Hartree
157	RY*(5)O12	7736	0.000318373	1.530921896 Hartree
158	RY*(6)O12	7737	0.000183778	2.264182453 Hartree
159	RY*(7)O12	7738	0.000157977	1.851001405 Hartree
160	RY*(8)O12	7739	0.000051205	2.210465302 Hartree
161	RY*(9)O12	7740	0.000014965	3.548322010 Hartree
162	RY*(10)O12	7741	0.000024106	1.788721494 Hartree
163	RY*(1)C13	7742	0.017434442	0.757340728 Hartree
164	RY*(2)C13	7743	0.010228754	1.143652417 Hartree
165	RY*(3)C13	7744	0.002697283	1.498310037 Hartree
166	RY*(4)C13	7745	0.002291794	2.294461118 Hartree
167	RY*(5)C13	7746	0.002043417	1.922363103 Hartree
168	RY*(6)C13	7747	0.001380009	1.477465418 Hartree
169	RY*(7)C13	7748	0.000490112	2.162153954 Hartree
170	RY*(8)C13	7749	0.000188666	3.734632551 Hartree
171	RY*(9)C13	7750	0.000084631	1.794048146 Hartree
172	RY*(10)C13	7751	0.000023540	2.366235341 Hartree
173	RY*(1)O14	7752	0.001654765	1.252165626 Hartree
174	RY*(2)O14	7753	0.000661361	2.468110570 Hartree
175	RY*(3)O14	7754	0.000451951	1.121624233 Hartree
176	RY*(4)O14	7755	0.000141525	2.570743865 Hartree
177	RY*(5)O14	7756	0.000083121	1.320213629 Hartree
178	RY*(6)O14	7757	0.000045944	1.855247001 Hartree
179	RY*(7)O14	7758	0.000008894	1.796361146 Hartree
180	RY*(8)O14	7759	0.000007350	1.897168685 Hartree
181	RY*(9)O14	7760	0.000008104	3.102909244 Hartree
182	RY*(10)O14	7761	0.000008765	1.910740295 Hartree
183	RY*(1)O15	7762	0.001661003	1.252908764 Hartree
184	RY*(2)O15	7763	0.000660135	2.441859375 Hartree
185	RY*(3)O15	7764	0.000433401	1.125426187 Hartree
186	RY*(4)O15	7765	0.000141078	2.600694014 Hartree
187	RY*(5)O15	7766	0.000084549	1.292748061 Hartree
188	RY*(6)O15	7767	0.000046289	1.883081442 Hartree
189	RY*(7)O15	7768	0.000008821	2.008567311 Hartree
190	RY*(8)O15	7769	0.000006125	2.346229347 Hartree
191	RY*(9)O15	7770	0.000008728	2.516412328 Hartree
192	RY*(10)O15	7771	0.000009389	1.825888147 Hartree
193	RY*(1)H16	7772	0.001417556	0.632530612 Hartree
194	RY*(1)H17	7773	0.001800362	0.640218122 Hartree
195	RY*(1)H18	7774	0.001291493	0.652202041 Hartree
196	RY*(1)H19	7775	0.000998842	0.647677383 Hartree
197	RY*(1)H20	7776	0.001318963	0.654003202 Hartree
198	RY*(1)H21	7777	0.001043520	0.645700578 Hartree
199	RY*(1)H22	7778	0.001664683	0.633902590 Hartree
200	RY*(1)H23	7779	0.000970170	0.571759184 Hartree
201	RY*(1)H24	7780	0.001268282	0.684595840 Hartree
202	RY*(1)H25	7781	0.000917984	0.658965215 Hartree
203	RY*(1)H26	7782	0.001114897	0.660681795 Hartree
204	BD*(1)C1-C2		0.018860645	0.430031074 Hartree
205	BD*(1)C1-H24		0.009417767	0.424122602 Hartree
206	BD*(1)C1-H25		0.005048043	0.422153079 Hartree
207	BD*(1)C1-H26		0.009367774	0.414699106 Hartree
208	BD*(1)C2-C3		0.019391049	0.667183443 Hartree
209	BD*(2)C2-C3		0.083001158	0.054606506 Hartree
210	BD*(1)C2-C7		0.031203738	0.407975724 Hartree
211	BD*(1)C3-C4		0.020298362	0.411784237 Hartree
212	BD*(1)C3-H23		0.015925821	0.451809754 Hartree
213	BD*(1)C4-C5		0.021786900	0.363807173 Hartree
214	BD*(1)C4-C9		0.029987617	0.355280509 Hartree
215	BD*(1)C4-H22		0.015356899	0.432084536 Hartree
216	BD*(1)C5-C6		0.012942897	0.365885614 Hartree
217	BD*(1)C5-H20		0.012821943	0.417801733 Hartree
218	BD*(1)C5-H21		0.009704528	0.422191903 Hartree
219	BD*(1)C6-C7		0.020513841	0.360832648 Hartree
220	BD*(1)C6-H18		0.012205987	0.416838816 Hartree
221	BD*(1)C6-H19		0.009774480	0.419881731 Hartree
222	BD*(1)C7-C8		0.028393922	0.352732566 Hartree
223	BD*(1)C7-H17		0.016064847	0.427308653 Hartree
224	BD*(1)C8-C9		0.024082582	0.358217889 Hartree
225	BD*(1)C8-C13		0.074803374	0.364048813 Hartree
226	BD*(1)C8-H16		0.018545288	0.403289971 Hartree
227	BD*(1)C9-H10		0.018918521	0.404395414 Hartree
228	BD*(1)C9-C11		0.074803983	0.365597339 Hartree
229	BD*(1)C11-O12		0.116806198	0.327146591 Hartree
230	BD*(1)C11-O15		0.018927264	0.581786553 Hartree
231	BD*(2)C11-O15		0.174700779	-0.002666903 Hartree
232	BD*(1)O12-C13		0.116288318	0.326273705 Hartree
233	BD*(1)C13-O14		0.019819371	0.577305133 Hartree
234	BD*(2)C13-O14		0.176627123	-0.002784659 Hartree

Quote

DIATOMIC MOLECULES ARE PECULIAR BECAUSE THEY ONLY HAVE TWO ENDS, AND THESE ENDS ARE VERY CLOSE TOGETHER. KLAUS RUEDENBERG, REV.MOD.PHYS. PG 176, 32, (1960)

WebMO Job Summary

610683: C11H12O3, Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote