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	-652.071200992 Hartree
Dipole Moment	4.4590 Debye
Server	default (2770086)
CPU time	318.2 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	0.9820193	0.03275663793
b	0.7745682	0.02583681408
c	0.6135784	0.02046677238

Molecular Orbitals

Display Range		- / 234
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.23119 Hartree
2	-	2	-19.16188 Hartree
3	-	2	-19.15977 Hartree
4	-	2	-10.33998 Hartree
5	-	2	-10.33833 Hartree
6	-	2	-10.22619 Hartree
7	-	2	-10.22470 Hartree
8	-	2	-10.21550 Hartree
9	-	2	-10.21404 Hartree
10	-	2	-10.20429 Hartree
11	-	2	-10.20264 Hartree
12	-	2	-10.20013 Hartree
13	-	2	-10.19363 Hartree
14	-	2	-10.18855 Hartree
15	-	2	-1.15546 Hartree
16	-	2	-1.06600 Hartree
17	-	2	-1.03621 Hartree
18	-	2	-0.89778 Hartree
19	-	2	-0.80106 Hartree
20	-	2	-0.78377 Hartree
21	-	2	-0.76849 Hartree
22	-	2	-0.70678 Hartree
23	-	2	-0.69268 Hartree
24	-	2	-0.64158 Hartree
25	-	2	-0.62889 Hartree
26	-	2	-0.58754 Hartree
27	-	2	-0.57212 Hartree
28	-	2	-0.53457 Hartree
29	-	2	-0.50792 Hartree
30	-	2	-0.49497 Hartree
31	-	2	-0.48229 Hartree
32	-	2	-0.46326 Hartree
33	-	2	-0.46165 Hartree
34	-	2	-0.44984 Hartree
35	-	2	-0.43276 Hartree
36	-	2	-0.42763 Hartree
37	-	2	-0.42100 Hartree
38	-	2	-0.41550 Hartree
39	-	2	-0.41079 Hartree
40	-	2	-0.40479 Hartree
41	-	2	-0.39527 Hartree
42	-	2	-0.37488 Hartree
43	-	2	-0.36836 Hartree
44	-	2	-0.36486 Hartree
45	-	2	-0.33986 Hartree
46	-	2	-0.33294 Hartree
47	-	2	-0.32789 Hartree
48	-	2	-0.30869 Hartree
49	-	2	-0.29802 Hartree
50	-	2	-0.27758 Hartree
51	-	2	-0.25085 Hartree
52	-	0	-0.03108 Hartree
53	-	0	-0.00852 Hartree
54	-	0	0.01015 Hartree
55	-	0	0.06143 Hartree
56	-	0	0.08955 Hartree
57	-	0	0.10865 Hartree
58	-	0	0.11171 Hartree
59	-	0	0.11870 Hartree
60	-	0	0.13265 Hartree
61	-	0	0.14364 Hartree
62	-	0	0.15036 Hartree
63	-	0	0.15381 Hartree
64	-	0	0.15976 Hartree
65	-	0	0.16434 Hartree
66	-	0	0.16659 Hartree
67	-	0	0.18404 Hartree
68	-	0	0.19584 Hartree
69	-	0	0.20280 Hartree
70	-	0	0.21106 Hartree
71	-	0	0.21601 Hartree
72	-	0	0.22724 Hartree
73	-	0	0.24535 Hartree
74	-	0	0.24966 Hartree
75	-	0	0.27837 Hartree
76	-	0	0.29696 Hartree
77	-	0	0.32685 Hartree
78	-	0	0.33648 Hartree
79	-	0	0.35803 Hartree
80	-	0	0.39058 Hartree
81	-	0	0.41373 Hartree
82	-	0	0.42392 Hartree
83	-	0	0.44556 Hartree
84	-	0	0.48679 Hartree
85	-	0	0.49434 Hartree
86	-	0	0.51728 Hartree
87	-	0	0.52670 Hartree
88	-	0	0.54650 Hartree
89	-	0	0.55563 Hartree
90	-	0	0.57603 Hartree
91	-	0	0.57954 Hartree
92	-	0	0.59131 Hartree
93	-	0	0.60011 Hartree
94	-	0	0.60956 Hartree
95	-	0	0.61972 Hartree
96	-	0	0.63455 Hartree
97	-	0	0.64456 Hartree
98	-	0	0.64751 Hartree
99	-	0	0.65999 Hartree
100	-	0	0.67971 Hartree
101	-	0	0.68623 Hartree
102	-	0	0.70781 Hartree
103	-	0	0.71721 Hartree
104	-	0	0.72685 Hartree
105	-	0	0.73365 Hartree
106	-	0	0.76150 Hartree
107	-	0	0.77627 Hartree
108	-	0	0.79469 Hartree
109	-	0	0.80012 Hartree
110	-	0	0.81252 Hartree
111	-	0	0.81886 Hartree
112	-	0	0.82609 Hartree
113	-	0	0.83522 Hartree
114	-	0	0.83870 Hartree
115	-	0	0.84838 Hartree
116	-	0	0.86064 Hartree
117	-	0	0.86559 Hartree
118	-	0	0.87673 Hartree
119	-	0	0.88565 Hartree
120	-	0	0.89329 Hartree
121	-	0	0.90467 Hartree
122	-	0	0.91146 Hartree
123	-	0	0.92739 Hartree
124	-	0	0.93221 Hartree
125	-	0	0.94335 Hartree
126	-	0	0.96609 Hartree
127	-	0	0.97468 Hartree
128	-	0	0.98379 Hartree
129	-	0	0.99516 Hartree
130	-	0	1.02084 Hartree
131	-	0	1.05935 Hartree
132	-	0	1.06484 Hartree
133	-	0	1.09323 Hartree
134	-	0	1.10742 Hartree
135	-	0	1.16769 Hartree
136	-	0	1.19683 Hartree
137	-	0	1.20337 Hartree
138	-	0	1.21748 Hartree
139	-	0	1.25334 Hartree
140	-	0	1.25569 Hartree
141	-	0	1.31324 Hartree
142	-	0	1.33757 Hartree
143	-	0	1.38441 Hartree
144	-	0	1.38742 Hartree
145	-	0	1.41800 Hartree
146	-	0	1.48032 Hartree
147	-	0	1.48867 Hartree
148	-	0	1.55682 Hartree
149	-	0	1.56055 Hartree
150	-	0	1.60460 Hartree
151	-	0	1.62706 Hartree
152	-	0	1.63340 Hartree
153	-	0	1.66681 Hartree
154	-	0	1.69262 Hartree
155	-	0	1.69383 Hartree
156	-	0	1.71471 Hartree
157	-	0	1.71924 Hartree
158	-	0	1.74025 Hartree
159	-	0	1.74800 Hartree
160	-	0	1.75839 Hartree
161	-	0	1.77680 Hartree
162	-	0	1.77952 Hartree
163	-	0	1.78895 Hartree
164	-	0	1.80143 Hartree
165	-	0	1.82551 Hartree
166	-	0	1.84096 Hartree
167	-	0	1.85316 Hartree
168	-	0	1.87111 Hartree
169	-	0	1.90263 Hartree
170	-	0	1.90663 Hartree
171	-	0	1.92779 Hartree
172	-	0	1.95056 Hartree
173	-	0	1.96780 Hartree
174	-	0	1.97778 Hartree
175	-	0	1.98788 Hartree
176	-	0	2.00372 Hartree
177	-	0	2.01138 Hartree
178	-	0	2.02012 Hartree
179	-	0	2.03625 Hartree
180	-	0	2.05986 Hartree
181	-	0	2.09223 Hartree
182	-	0	2.11589 Hartree
183	-	0	2.12297 Hartree
184	-	0	2.13405 Hartree
185	-	0	2.18786 Hartree
186	-	0	2.20306 Hartree
187	-	0	2.24157 Hartree
188	-	0	2.25920 Hartree
189	-	0	2.28329 Hartree
190	-	0	2.30200 Hartree
191	-	0	2.32857 Hartree
192	-	0	2.35869 Hartree
193	-	0	2.38025 Hartree
194	-	0	2.39625 Hartree
195	-	0	2.41595 Hartree
196	-	0	2.43332 Hartree
197	-	0	2.46840 Hartree
198	-	0	2.47507 Hartree
199	-	0	2.48274 Hartree
200	-	0	2.53811 Hartree
201	-	0	2.54245 Hartree
202	-	0	2.55805 Hartree
203	-	0	2.62069 Hartree
204	-	0	2.65857 Hartree
205	-	0	2.66558 Hartree
206	-	0	2.67346 Hartree
207	-	0	2.68975 Hartree
208	-	0	2.70801 Hartree
209	-	0	2.74133 Hartree
210	-	0	2.75048 Hartree
211	-	0	2.80198 Hartree
212	-	0	2.82421 Hartree
213	-	0	2.84652 Hartree
214	-	0	2.88040 Hartree
215	-	0	2.93915 Hartree
216	-	0	2.96613 Hartree
217	-	0	2.97568 Hartree
218	-	0	3.02152 Hartree
219	-	0	3.14314 Hartree
220	-	0	3.23075 Hartree
221	-	0	3.99957 Hartree
222	-	0	4.08315 Hartree
223	-	0	4.15162 Hartree
224	-	0	4.20083 Hartree
225	-	0	4.24156 Hartree
226	-	0	4.34504 Hartree
227	-	0	4.44463 Hartree
228	-	0	4.45145 Hartree
229	-	0	4.49918 Hartree
230	-	0	4.55243 Hartree
231	-	0	4.57640 Hartree
232	-	0	4.66191 Hartree
233	-	0	4.86178 Hartree
234	-	0	4.97401 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.69323
2	C	-0.02796
3	C	-0.24009
4	C	-0.28135
5	C	-0.36829
6	C	-0.36725
7	C	-0.27479
8	C	-0.46021
9	C	-0.46152
10	H	0.23887
11	H	0.25296
12	H	0.25161
13	H	0.24077
14	H	0.27623
15	C	0.84668
16	O	-0.52968
17	C	0.84704
18	O	-0.53931
19	O	-0.54321
20	H	0.28538
21	H	0.28408
22	H	0.27884
23	H	0.24628
24	H	0.25388
25	H	0.24089
26	H	0.24338

Natural Atomic Orbitals

Display Range		- / 234
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999329869	-10.060963463 Hartree
2	C1 Val(2S)	1.100965048	-0.265467625 Hartree
3	C1 Ryd(3S)	0.000388216	1.317908192 Hartree
4	C1 Ryd(4S)	0.000004956	4.206185581 Hartree
5	C1 Val(2p)	1.236140380	-0.095502630 Hartree
6	C1 Ryd(3p)	0.000614064	0.643091612 Hartree
7	C1 Val(2p)	1.141313680	-0.083596204 Hartree
8	C1 Ryd(3p)	0.001733984	0.554844358 Hartree
9	C1 Val(2p)	1.206938639	-0.091232383 Hartree
10	C1 Ryd(3p)	0.002479028	0.643698238 Hartree
11	C1 Ryd(3d)	0.000956563	2.111971564 Hartree
12	C1 Ryd(3d)	0.000285357	1.866466431 Hartree
13	C1 Ryd(3d)	0.000533922	2.126029228 Hartree
14	C1 Ryd(3d)	0.000519271	2.072968786 Hartree
15	C1 Ryd(3d)	0.001023088	2.213359575 Hartree
16	C2 Cor(1S)	1.998944965	-10.045446120 Hartree
17	C2 Val(2S)	0.882122948	-0.153655242 Hartree
18	C2 Ryd(3S)	0.002064110	1.147819351 Hartree
19	C2 Ryd(4S)	0.000052318	4.367080861 Hartree
20	C2 Val(2p)	0.993549481	-0.101489593 Hartree
21	C2 Ryd(3p)	0.003715033	0.768619054 Hartree
22	C2 Val(2p)	1.092779438	-0.059776611 Hartree
23	C2 Ryd(3p)	0.004244290	1.004443763 Hartree
24	C2 Val(2p)	1.042138843	-0.050899672 Hartree
25	C2 Ryd(3p)	0.005106383	1.019499570 Hartree
26	C2 Ryd(3d)	0.000855391	2.056248493 Hartree
27	C2 Ryd(3d)	0.000417060	1.961212536 Hartree
28	C2 Ryd(3d)	0.000660339	2.406305061 Hartree
29	C2 Ryd(3d)	0.000523216	2.330783960 Hartree
30	C2 Ryd(3d)	0.000786859	2.325123834 Hartree
31	C3 Cor(1S)	1.998841534	-10.035155767 Hartree
32	C3 Val(2S)	0.955348696	-0.171290401 Hartree
33	C3 Ryd(3S)	0.001375607	1.184963780 Hartree
34	C3 Ryd(4S)	0.000056381	4.334111584 Hartree
35	C3 Val(2p)	1.034940870	-0.106260670 Hartree
36	C3 Ryd(3p)	0.002380580	0.664589493 Hartree
37	C3 Val(2p)	1.050952487	-0.046666457 Hartree
38	C3 Ryd(3p)	0.004195630	0.685299430 Hartree
39	C3 Val(2p)	1.183904296	-0.059735395 Hartree
40	C3 Ryd(3p)	0.005065762	1.150658040 Hartree
41	C3 Ryd(3d)	0.000665904	2.053444152 Hartree
42	C3 Ryd(3d)	0.000356798	1.934789801 Hartree
43	C3 Ryd(3d)	0.000700142	2.362911205 Hartree
44	C3 Ryd(3d)	0.000445434	2.296414133 Hartree
45	C3 Ryd(3d)	0.000855391	2.275378675 Hartree
46	C4 Cor(1S)	1.999137203	-10.068752540 Hartree
47	C4 Val(2S)	0.967621395	-0.224738427 Hartree
48	C4 Ryd(3S)	0.000653490	1.895111955 Hartree
49	C4 Ryd(4S)	0.000028085	4.281655350 Hartree
50	C4 Val(2p)	1.026313450	-0.094156866 Hartree
51	C4 Ryd(3p)	0.002374630	0.723267950 Hartree
52	C4 Val(2p)	1.193276187	-0.102751931 Hartree
53	C4 Ryd(3p)	0.006234165	1.026296814 Hartree
54	C4 Val(2p)	1.076941766	-0.096878323 Hartree
55	C4 Ryd(3p)	0.004939277	0.841488687 Hartree
56	C4 Ryd(3d)	0.000589516	2.035112696 Hartree
57	C4 Ryd(3d)	0.000901626	2.269778948 Hartree
58	C4 Ryd(3d)	0.001032416	2.260926683 Hartree
59	C4 Ryd(3d)	0.000907795	2.222688051 Hartree
60	C4 Ryd(3d)	0.000401966	1.980675332 Hartree
61	C5 Cor(1S)	1.999058237	-10.079586133 Hartree
62	C5 Val(2S)	0.992829495	-0.251878459 Hartree
63	C5 Ryd(3S)	0.000957162	1.746784201 Hartree
64	C5 Ryd(4S)	0.000039734	4.313146412 Hartree
65	C5 Val(2p)	1.085127590	-0.125419577 Hartree
66	C5 Ryd(3p)	0.002603639	0.777946895 Hartree
67	C5 Val(2p)	1.127591853	-0.116241361 Hartree
68	C5 Ryd(3p)	0.004646851	0.848983068 Hartree
69	C5 Val(2p)	1.147494625	-0.124467606 Hartree
70	C5 Ryd(3p)	0.004205419	0.920979774 Hartree
71	C5 Ryd(3d)	0.000545448	2.129256517 Hartree
72	C5 Ryd(3d)	0.000874917	2.314893736 Hartree
73	C5 Ryd(3d)	0.000981388	2.202708366 Hartree
74	C5 Ryd(3d)	0.000849868	2.253934235 Hartree
75	C5 Ryd(3d)	0.000486951	2.045674813 Hartree
76	C6 Cor(1S)	1.999058002	-10.081000710 Hartree
77	C6 Val(2S)	0.991535941	-0.252657783 Hartree
78	C6 Ryd(3S)	0.000944866	1.757193982 Hartree
79	C6 Ryd(4S)	0.000039271	4.318580175 Hartree
80	C6 Val(2p)	1.082234653	-0.123506188 Hartree
81	C6 Ryd(3p)	0.002513647	0.767031347 Hartree
82	C6 Val(2p)	1.044823915	-0.116608429 Hartree
83	C6 Ryd(3p)	0.003874380	0.790866544 Hartree
84	C6 Val(2p)	1.233181261	-0.130090967 Hartree
85	C6 Ryd(3p)	0.005311250	1.006082087 Hartree
86	C6 Ryd(3d)	0.000880445	2.257454578 Hartree
87	C6 Ryd(3d)	0.000606839	2.112345738 Hartree
88	C6 Ryd(3d)	0.000506533	2.103825327 Hartree
89	C6 Ryd(3d)	0.000629077	2.257712163 Hartree
90	C6 Ryd(3d)	0.001107054	2.216389974 Hartree
91	C7 Cor(1S)	1.999079556	-10.067325276 Hartree
92	C7 Val(2S)	0.961636167	-0.221787499 Hartree
93	C7 Ryd(3S)	0.000708143	1.927233438 Hartree
94	C7 Ryd(4S)	0.000027717	4.277218202 Hartree
95	C7 Val(2p)	1.021005315	-0.097787667 Hartree
96	C7 Ryd(3p)	0.002456092	0.717844926 Hartree
97	C7 Val(2p)	1.204480452	-0.109963525 Hartree
98	C7 Ryd(3p)	0.006392987	1.126896408 Hartree
99	C7 Val(2p)	1.071522690	-0.094964937 Hartree
100	C7 Ryd(3p)	0.003671452	0.758394039 Hartree
101	C7 Ryd(3d)	0.000667363	2.193916279 Hartree
102	C7 Ryd(3d)	0.000637510	2.052557564 Hartree
103	C7 Ryd(3d)	0.000640239	2.098557903 Hartree
104	C7 Ryd(3d)	0.000887820	2.166058995 Hartree
105	C7 Ryd(3d)	0.000971688	2.318715783 Hartree
106	C8 Cor(1S)	1.999295250	-10.067795633 Hartree
107	C8 Val(2S)	1.037953788	-0.255291078 Hartree
108	C8 Ryd(3S)	0.000739824	1.563720258 Hartree
109	C8 Ryd(4S)	0.000019984	4.251367316 Hartree
110	C8 Val(2p)	1.166563258	-0.095553323 Hartree
111	C8 Ryd(3p)	0.003365892	0.763619860 Hartree
112	C8 Val(2p)	1.035945818	-0.085191834 Hartree
113	C8 Ryd(3p)	0.002403056	0.653711274 Hartree
114	C8 Val(2p)	1.206732772	-0.098686390 Hartree
115	C8 Ryd(3p)	0.003614150	0.847258613 Hartree
116	C8 Ryd(3d)	0.000715451	2.149194216 Hartree
117	C8 Ryd(3d)	0.000370115	2.012539518 Hartree
118	C8 Ryd(3d)	0.000495166	2.033554221 Hartree
119	C8 Ryd(3d)	0.000769200	2.143839724 Hartree
120	C8 Ryd(3d)	0.001227148	2.204546669 Hartree
121	C9 Cor(1S)	1.999294133	-10.066176245 Hartree
122	C9 Val(2S)	1.039245707	-0.254294836 Hartree
123	C9 Ryd(3S)	0.000764264	1.552789690 Hartree
124	C9 Ryd(4S)	0.000020100	4.249210348 Hartree
125	C9 Val(2p)	1.130023227	-0.090747195 Hartree
126	C9 Ryd(3p)	0.003150880	0.753245831 Hartree
127	C9 Val(2p)	1.117927251	-0.089950746 Hartree
128	C9 Ryd(3p)	0.002450370	0.658269981 Hartree
129	C9 Val(2p)	1.161424576	-0.094143176 Hartree
130	C9 Ryd(3p)	0.003633761	0.836590279 Hartree
131	C9 Ryd(3d)	0.000457699	2.008306963 Hartree
132	C9 Ryd(3d)	0.000869142	2.202065788 Hartree
133	C9 Ryd(3d)	0.001062808	2.184502043 Hartree
134	C9 Ryd(3d)	0.000788754	2.196495256 Hartree
135	C9 Ryd(3d)	0.000404147	1.946280362 Hartree
136	H10 Val(1S)	0.759810468	0.067311953 Hartree
137	H10 Ryd(2S)	0.001314925	0.655267305 Hartree
138	H11 Val(1S)	0.745999534	0.076030752 Hartree
139	H11 Ryd(2S)	0.001042297	0.646508259 Hartree
140	H12 Val(1S)	0.747394366	0.073384952 Hartree
141	H12 Ryd(2S)	0.000997425	0.648525809 Hartree
142	H13 Val(1S)	0.757939698	0.066786064 Hartree
143	H13 Ryd(2S)	0.001287488	0.653407058 Hartree
144	H14 Val(1S)	0.721981058	0.085834859 Hartree
145	H14 Ryd(2S)	0.001789040	0.642344601 Hartree
146	C15 Cor(1S)	1.999289582	-10.222366585 Hartree
147	C15 Val(2S)	0.777882162	-0.182702109 Hartree
148	C15 Ryd(3S)	0.007076203	1.327065800 Hartree
149	C15 Ryd(4S)	0.000465975	3.597181174 Hartree
150	C15 Val(2p)	0.811148439	-0.073966409 Hartree
151	C15 Ryd(3p)	0.007912155	0.692522214 Hartree
152	C15 Val(2p)	0.758961360	-0.004156219 Hartree
153	C15 Ryd(3p)	0.017388653	0.779240380 Hartree
154	C15 Val(2p)	0.761409898	-0.123229847 Hartree
155	C15 Ryd(3p)	0.003612807	0.633382847 Hartree
156	C15 Ryd(3d)	0.003176056	2.617097400 Hartree
157	C15 Ryd(3d)	0.000655920	2.264338292 Hartree
158	C15 Ryd(3d)	0.002154701	2.432226081 Hartree
159	C15 Ryd(3d)	0.001358841	2.548693426 Hartree
160	C15 Ryd(3d)	0.000827455	2.297859227 Hartree
161	O16 Cor(1S)	1.999662335	-19.012462072 Hartree
162	O16 Val(2S)	1.620338891	-0.925075515 Hartree
163	O16 Ryd(3S)	0.001526033	1.912195454 Hartree
164	O16 Ryd(4S)	0.000069899	3.977185471 Hartree
165	O16 Val(2p)	1.729186301	-0.376862243 Hartree
166	O16 Ryd(3p)	0.001544300	1.183421691 Hartree
167	O16 Val(2p)	1.480649513	-0.357734112 Hartree
168	O16 Ryd(3p)	0.000677367	1.453268219 Hartree
169	O16 Val(2p)	1.680764332	-0.354664030 Hartree
170	O16 Ryd(3p)	0.001007637	1.148581984 Hartree
171	O16 Ryd(3d)	0.003884479	2.162841417 Hartree
172	O16 Ryd(3d)	0.003812318	1.924941485 Hartree
173	O16 Ryd(3d)	0.001097962	1.967326249 Hartree
174	O16 Ryd(3d)	0.003327099	1.998673075 Hartree
175	O16 Ryd(3d)	0.002133760	1.917048589 Hartree
176	C17 Cor(1S)	1.999288660	-10.220857430 Hartree
177	C17 Val(2S)	0.777449755	-0.180968803 Hartree
178	C17 Ryd(3S)	0.007051597	1.317809228 Hartree
179	C17 Ryd(4S)	0.000463188	3.589772452 Hartree
180	C17 Val(2p)	0.850612882	-0.079226516 Hartree
181	C17 Ryd(3p)	0.009907466	0.678403276 Hartree
182	C17 Val(2p)	0.694378250	-0.026244685 Hartree
183	C17 Ryd(3p)	0.010161242	0.757345315 Hartree
184	C17 Val(2p)	0.786641989	-0.090330893 Hartree
185	C17 Ryd(3p)	0.008843727	0.660686064 Hartree
186	C17 Ryd(3d)	0.001679968	2.428770812 Hartree
187	C17 Ryd(3d)	0.001272382	2.408227848 Hartree
188	C17 Ryd(3d)	0.001458688	2.526564878 Hartree
189	C17 Ryd(3d)	0.002281350	2.491350173 Hartree
190	C17 Ryd(3d)	0.001473344	2.304918533 Hartree
191	O18 Cor(1S)	1.999785354	-18.892032962 Hartree
192	O18 Val(2S)	1.700080244	-0.906142660 Hartree
193	O18 Ryd(3S)	0.000843397	2.168778579 Hartree
194	O18 Ryd(4S)	0.000074275	3.486765749 Hartree
195	O18 Val(2p)	1.677725230	-0.273340964 Hartree
196	O18 Ryd(3p)	0.001049622	1.166709134 Hartree
197	O18 Val(2p)	1.655114931	-0.289963529 Hartree
198	O18 Ryd(3p)	0.001022582	1.201765220 Hartree
199	O18 Val(2p)	1.487309216	-0.281476617 Hartree
200	O18 Ryd(3p)	0.000420694	1.176598511 Hartree
201	O18 Ryd(3d)	0.002983560	2.016609036 Hartree
202	O18 Ryd(3d)	0.002628149	2.023964233 Hartree
203	O18 Ryd(3d)	0.003737624	2.219715515 Hartree
204	O18 Ryd(3d)	0.002984149	1.959683520 Hartree
205	O18 Ryd(3d)	0.003553122	1.871881468 Hartree
206	O19 Cor(1S)	1.999783359	-18.894120790 Hartree
207	O19 Val(2S)	1.699722819	-0.908330914 Hartree
208	O19 Ryd(3S)	0.000829983	2.177990403 Hartree
209	O19 Ryd(4S)	0.000075494	3.478960767 Hartree
210	O19 Val(2p)	1.736346552	-0.267493400 Hartree
211	O19 Ryd(3p)	0.001442142	1.132109202 Hartree
212	O19 Val(2p)	1.582833565	-0.322845092 Hartree
213	O19 Ryd(3p)	0.000302457	1.350682089 Hartree
214	O19 Val(2p)	1.505237471	-0.261967221 Hartree
215	O19 Ryd(3p)	0.000733635	1.072825922 Hartree
216	O19 Ryd(3d)	0.004829653	1.993658911 Hartree
217	O19 Ryd(3d)	0.000113961	1.815037836 Hartree
218	O19 Ryd(3d)	0.004813018	1.931426428 Hartree
219	O19 Ryd(3d)	0.004654602	2.353575484 Hartree
220	O19 Ryd(3d)	0.001492676	1.988190200 Hartree
221	H20 Val(1S)	0.713213886	0.063421794 Hartree
222	H20 Ryd(2S)	0.001408229	0.634345717 Hartree
223	H21 Val(1S)	0.714506782	0.064143575 Hartree
224	H21 Ryd(2S)	0.001412572	0.635770979 Hartree
225	H22 Val(1S)	0.719500447	0.091162933 Hartree
226	H22 Ryd(2S)	0.001657283	0.635834876 Hartree
227	H23 Val(1S)	0.752760252	0.086075613 Hartree
228	H23 Ryd(2S)	0.000964298	0.573154577 Hartree
229	H24 Val(1S)	0.744852764	0.075051871 Hartree
230	H24 Ryd(2S)	0.001269461	0.686108960 Hartree
231	H25 Val(1S)	0.757994790	0.062613246 Hartree
232	H25 Ryd(2S)	0.001112485	0.661563961 Hartree
233	H26 Val(1S)	0.755703942	0.070876053 Hartree
234	H26 Ryd(2S)	0.000917635	0.659422893 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%)	0.978310979	-0.085899379 Hartree
2	BD(1)C2(C1) 2s(32.88%)p2.04(67.09%)d0.00(0.03%)	1.024159169	-0.114795795 Hartree
3	BD(1)C1(H24) 1s(23.68%)p3.22(76.26%)d0.00(0.06%)	1.242624432	-0.144331144 Hartree
4	BD(1)H24(C1) 24s(100.00%)	0.744849907	0.076165199 Hartree
5	BD(1)C1(H25) 1s(23.36%)p3.28(76.58%)d0.00(0.06%)	1.229788125	-0.143868716 Hartree
6	BD(1)H25(C1) 25s(100.00%)	0.757992655	0.063561677 Hartree
7	BD(1)C1(H26) 1s(24.11%)p3.15(75.83%)d0.00(0.06%)	1.238578953	-0.144206661 Hartree
8	BD(1)H26(C1) 26s(100.00%)	0.755703446	0.071330682 Hartree
9	BD(1)C2(C3) 2s(36.94%)p1.71(63.03%)d0.00(0.03%)	1.016233550	-0.044094581 Hartree
10	BD(1)C3(C2) 3s(37.54%)p1.66(62.42%)d0.00(0.04%)	0.981182930	-0.019314373 Hartree
11	BD(2)C2(C3) 2s(0.01%)p1.00(99.92%)d0.00(0.08%)	0.989377180	-0.103783043 Hartree
12	BD(2)C3(C2) 3s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.034055949	-0.109687732 Hartree
13	BD(1)C2(C7) 2s(30.07%)p2.32(69.89%)d0.00(0.04%)	0.985659217	-0.096592859 Hartree
14	BD(1)C7(C2) 7s(25.62%)p2.90(74.33%)d0.00(0.05%)	1.010889001	-0.108578713 Hartree
15	BD(1)C3(C4) 3s(31.42%)p2.18(68.54%)d0.00(0.05%)	0.971250786	-0.086466935 Hartree
16	BD(1)C4(C3) 4s(25.29%)p2.95(74.65%)d0.00(0.05%)	1.019364124	-0.111060634 Hartree
17	BD(1)C3(H23) 3s(30.93%)p2.23(69.03%)d0.00(0.05%)	1.245197324	-0.153711259 Hartree
18	BD(1)H23(C3) 23s(100.00%)	0.752754499	0.087539144 Hartree
19	BD(1)C4(C5) 4s(24.54%)p3.07(75.41%)d0.00(0.05%)	0.962458813	-0.115251215 Hartree
20	BD(1)C5(C4) 5s(27.94%)p2.58(72.03%)d0.00(0.03%)	1.024715155	-0.137961129 Hartree
21	BD(1)C4(C9) 4s(25.41%)p2.93(74.55%)d0.00(0.04%)	1.015889198	-0.121944740 Hartree
22	BD(1)C9(C4) 9s(26.91%)p2.71(73.05%)d0.00(0.04%)	0.974925078	-0.108185028 Hartree
23	BD(1)C4(H22) 4s(24.56%)p3.07(75.39%)d0.00(0.06%)	1.273785062	-0.159768457 Hartree
24	BD(1)H22(C4) 22s(100.00%)	0.719492055	0.093107904 Hartree
25	BD(1)C5(C6) 5s(25.35%)p2.94(74.60%)d0.00(0.05%)	0.994067705	-0.128708105 Hartree
26	BD(1)C6(C5) 6s(25.44%)p2.93(74.51%)d0.00(0.05%)	0.997774434	-0.130395336 Hartree
27	BD(1)C5(C17) 5s(23.77%)p3.20(76.17%)d0.00(0.07%)	1.076098226	-0.163496991 Hartree
28	BD(1)C17(C5) 17s(39.03%)p1.56(60.91%)d0.00(0.06%)	0.980821402	-0.133606069 Hartree
29	BD(1)C5(H21) 5s(22.84%)p3.38(77.10%)d0.00(0.06%)	1.262979334	-0.176260404 Hartree
30	BD(1)H21(C5) 21s(100.00%)	0.714498607	0.066094808 Hartree
31	BD(1)C6(C7) 6s(27.89%)p2.58(72.08%)d0.00(0.03%)	1.019505549	-0.138538122 Hartree
32	BD(1)C7(C6) 7s(24.39%)p3.10(75.56%)d0.00(0.05%)	0.964580815	-0.118227677 Hartree
33	BD(1)C6(C15) 6s(23.72%)p3.21(76.21%)d0.00(0.06%)	1.075755739	-0.164890003 Hartree
34	BD(1)C15(C6) 15s(39.03%)p1.56(60.91%)d0.00(0.06%)	0.981191437	-0.135454975 Hartree
35	BD(1)C6(H20) 6s(22.84%)p3.38(77.10%)d0.00(0.06%)	1.263673555	-0.177790410 Hartree
36	BD(1)H20(C6) 20s(100.00%)	0.713205794	0.065362424 Hartree
37	BD(1)C7(C8) 7s(25.24%)p2.96(74.71%)d0.00(0.04%)	1.018115906	-0.124895610 Hartree
38	BD(1)C8(C7) 8s(26.86%)p2.72(73.10%)d0.00(0.04%)	0.969924006	-0.109028850 Hartree
39	BD(1)C7(H14) 7s(24.57%)p3.07(75.38%)d0.00(0.06%)	1.271762107	-0.162430279 Hartree
40	BD(1)H14(C7) 14s(100.00%)	0.721971017	0.087940704 Hartree
41	BD(1)C8(C9) 8s(26.93%)p2.71(73.03%)d0.00(0.05%)	1.001028476	-0.116028358 Hartree
42	BD(1)C9(C8) 9s(26.84%)p2.72(73.12%)d0.00(0.05%)	0.997038631	-0.114240986 Hartree
43	BD(1)C8(H12) 8s(23.30%)p3.29(76.63%)d0.00(0.06%)	1.245030751	-0.148014519 Hartree
44	BD(1)H12(C8) 12s(100.00%)	0.747392948	0.074163728 Hartree
45	BD(1)C8(H13) 8s(22.83%)p3.38(77.10%)d0.00(0.06%)	1.236539118	-0.146515806 Hartree
46	BD(1)H13(C8) 13s(100.00%)	0.757936075	0.068020135 Hartree
47	BD(1)C9(H10) 9s(22.81%)p3.38(77.13%)d0.00(0.07%)	1.235481693	-0.144777366 Hartree
48	BD(1)H10(C9) 10s(100.00%)	0.759806506	0.068602298 Hartree
49	BD(1)C9(H11) 9s(23.37%)p3.28(76.56%)d0.00(0.06%)	1.246448638	-0.146606538 Hartree
50	BD(1)H11(C9) 11s(100.00%)	0.745998100	0.076815910 Hartree
51	BD(1)C15(O16) 15s(26.44%)p2.77(73.36%)d0.01(0.20%)	0.678972700	-0.069675837 Hartree
52	BD(1)O16(C15) 16s(32.02%)p2.12(67.77%)d0.01(0.21%)	1.424982771	-0.540848330 Hartree
53	BD(1)C15(O19) 15s(33.97%)p1.94(65.92%)d0.00(0.10%)	0.697157440	0.004550303 Hartree
54	BD(1)O19(C15) 19s(41.27%)p1.41(58.35%)d0.01(0.37%)	1.318862637	-0.522432230 Hartree
55	BD(2)C15(O19) 15s(0.52%)p99.99(99.31%)d0.32(0.17%)	0.759831811	-0.145780896 Hartree
56	BD(2)O19(C15) 19s(0.51%)p99.99(99.15%)d0.67(0.34%)	1.407225608	-0.263486888 Hartree
57	BD(1)O16(C17) 16s(32.08%)p2.11(67.71%)d0.01(0.21%)	1.426379251	-0.541111171 Hartree
58	BD(1)C17(O16) 17s(26.40%)p2.78(73.40%)d0.01(0.20%)	0.678010304	-0.068100809 Hartree
59	BD(1)C17(O18) 17s(34.16%)p1.92(65.74%)d0.00(0.10%)	0.697039451	0.007264923 Hartree
60	BD(1)O18(C17) 18s(41.38%)p1.41(58.24%)d0.01(0.37%)	1.317973000	-0.520757750 Hartree
61	BD(2)C17(O18) 17s(0.37%)p99.99(99.47%)d0.45(0.17%)	0.760834889	-0.144439161 Hartree
62	BD(2)O18(C17) 18s(0.34%)p99.99(99.32%)d1.00(0.34%)	1.404794199	-0.259706383 Hartree
63	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999331972	-10.060860034 Hartree
64	CR(1)C2 s(100.00%)	1.998945216	-10.045761098 Hartree
65	CR(1)C3 s(100.00%)p0.00(0.00%)	1.998848272	-10.035568223 Hartree
66	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999138339	-10.068641327 Hartree
67	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999058906	-10.079757461 Hartree
68	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999058678	-10.081156824 Hartree
69	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999081154	-10.067240420 Hartree
70	CR(1)C8 s(100.00%)p0.00(0.00%)	1.999296816	-10.067562241 Hartree
71	CR(1)C9 s(100.00%)p0.00(0.00%)	1.999295662	-10.065960184 Hartree
72	CR(1)C15 s(100.00%)p0.00(0.00%)	1.999296589	-10.222496795 Hartree
73	CR(1)O16 s(100.00%)p0.00(0.00%)	1.999662133	-19.013574710 Hartree
74	CR(1)C17 s(100.00%)p0.00(0.00%)	1.999295639	-10.220989541 Hartree
75	CR(1)O18 s(100.00%)p0.00(0.00%)	1.999783264	-18.893491941 Hartree
76	CR(1)O19 s(100.00%)p0.00(0.00%)	1.999781306	-18.895574285 Hartree
77	LP(1)O16 s(34.88%)p1.86(64.98%)d0.00(0.14%)	1.960388834	-0.573890947 Hartree
78	LP(2)O16 s(0.94%)p99.99(98.82%)d0.26(0.24%)	1.712793222	-0.361075960 Hartree
79	LP(1)O18 s(57.94%)p0.73(42.01%)d0.00(0.05%)	1.976873945	-0.697928407 Hartree
80	LP(2)O18 s(0.30%)p99.99(99.44%)d0.87(0.26%)	1.836827603	-0.271946903 Hartree
81	LP(1)O19 s(57.88%)p0.73(42.06%)d0.00(0.05%)	1.976561912	-0.699918487 Hartree
82	LP(2)O19 s(0.30%)p99.99(99.44%)d0.88(0.26%)	1.837707706	-0.274305828 Hartree
83	RY*(1)C1 s(0.09%)p99.99(92.28%)d82.32(7.63%)	0.002940453	0.800515724 Hartree
84	RY*(2)C1 s(0.04%)p99.99(59.74%)d99.99(40.21%)	0.000914341	1.247612408 Hartree
85	RY*(3)C1 s(25.23%)p2.93(73.96%)d0.03(0.81%)	0.000613776	0.725371834 Hartree
86	RY*(4)C1 s(11.70%)p3.25(37.97%)d4.30(50.33%)	0.000049598	1.397736438 Hartree
87	RY*(5)C1 s(43.68%)p0.56(24.37%)d0.73(31.95%)	0.000034354	1.398046799 Hartree
88	RY*(6)C1 s(99.29%)p0.00(0.31%)d0.00(0.40%)	0.000004276	4.220108439 Hartree
89	RY*(7)C1 s(0.71%)p0.33(0.24%)d99.99(99.05%)	0.000003164	1.926811135 Hartree
90	RY*(8)C1 s(17.39%)p0.21(3.73%)d4.54(78.89%)	0.000011133	1.927548136 Hartree
91	RY*(9)C1 s(1.70%)p1.18(2.01%)d56.53(96.28%)	0.000009509	2.017702482 Hartree
92	RY*(10)C1 s(0.17%)p33.13(5.62%)d99.99(94.21%)	0.000011002	2.077473802 Hartree
93	RY*(1)C2 s(19.31%)p3.87(74.65%)d0.31(6.04%)	0.004012138	1.329127424 Hartree
94	RY*(2)C2 s(2.25%)p41.06(92.39%)d2.38(5.36%)	0.003888967	0.948326309 Hartree
95	RY*(3)C2 s(0.02%)p99.99(91.64%)d99.99(8.34%)	0.003841374	0.904140494 Hartree
96	RY*(4)C2 s(77.23%)p0.23(17.84%)d0.06(4.93%)	0.000874136	1.204829723 Hartree
97	RY*(5)C2 s(0.48%)p0.57(0.28%)d99.99(99.24%)	0.000424126	1.963568937 Hartree
98	RY*(6)C2 s(2.32%)p1.41(3.27%)d40.67(94.41%)	0.000298194	2.370243595 Hartree
99	RY*(7)C2 s(3.68%)p2.88(10.59%)d23.28(85.72%)	0.000116698	2.262835528 Hartree
100	RY*(8)C2 s(0.33%)p25.53(8.54%)d99.99(91.12%)	0.000069139	1.870575296 Hartree
101	RY*(9)C2 s(0.07%)p2.92(0.21%)d99.99(99.72%)	0.000029275	2.293616198 Hartree
102	RY*(10)C2 s(94.42%)p0.01(0.65%)d0.05(4.93%)	0.000032295	4.233633116 Hartree
103	RY*(1)C3 s(0.34%)p99.99(89.55%)d29.78(10.11%)	0.003853436	1.295227608 Hartree
104	RY*(2)C3 s(9.89%)p8.28(81.89%)d0.83(8.22%)	0.002377361	0.841472324 Hartree
105	RY*(3)C3 s(10.77%)p7.78(83.76%)d0.51(5.47%)	0.002200881	0.842021933 Hartree
106	RY*(4)C3 s(77.04%)p0.24(18.24%)d0.06(4.72%)	0.000851581	1.184874376 Hartree
107	RY*(5)C3 s(5.18%)p0.41(2.11%)d17.89(92.71%)	0.000103320	2.412753435 Hartree
108	RY*(6)C3 s(0.09%)p99.99(10.53%)d99.99(89.37%)	0.000073226	1.841269062 Hartree
109	RY*(7)C3 s(26.01%)p0.18(4.65%)d2.67(69.33%)	0.000035163	2.726733075 Hartree
110	RY*(8)C3 s(0.00%)p1.00(1.84%)d53.34(98.16%)	0.000023911	1.930021695 Hartree
111	RY*(9)C3 s(0.25%)p15.88(3.96%)d99.99(95.79%)	0.000019191	2.260277608 Hartree
112	RY*(10)C3 s(70.54%)p0.05(3.55%)d0.37(25.91%)	0.000012182	3.593549008 Hartree
113	RY*(1)C4 s(2.86%)p31.90(91.18%)d2.08(5.96%)	0.004169279	1.138296483 Hartree
114	RY*(2)C4 s(0.26%)p99.99(92.18%)d29.26(7.56%)	0.002975462	0.989925600 Hartree
115	RY*(3)C4 s(0.38%)p99.99(97.54%)d5.52(2.08%)	0.001687537	0.737019971 Hartree
116	RY*(4)C4 s(5.33%)p0.08(0.40%)d17.70(94.27%)	0.000632136	2.028593099 Hartree
117	RY*(5)C4 s(74.17%)p0.05(3.49%)d0.30(22.33%)	0.000593744	1.900152553 Hartree
118	RY*(6)C4 s(12.11%)p0.03(0.41%)d7.23(87.48%)	0.000352508	2.117239313 Hartree
119	RY*(7)C4 s(2.41%)p0.73(1.77%)d39.84(95.83%)	0.000163659	2.161586064 Hartree
120	RY*(8)C4 s(1.98%)p1.71(3.39%)d47.69(94.62%)	0.000099216	2.175136494 Hartree
121	RY*(9)C4 s(0.81%)p11.84(9.62%)d99.99(89.57%)	0.000026070	2.014781198 Hartree
122	RY*(10)C4 s(99.90%)p0.00(0.01%)d0.00(0.09%)	0.000017821	4.263659976 Hartree
123	RY*(1)C5 s(0.18%)p99.99(93.53%)d34.80(6.29%)	0.004105463	1.149998569 Hartree
124	RY*(2)C5 s(1.21%)p80.44(96.95%)d1.53(1.85%)	0.002884771	0.817672468 Hartree
125	RY*(3)C5 s(0.35%)p99.99(91.20%)d24.19(8.45%)	0.002301696	0.909859900 Hartree
126	RY*(4)C5 s(93.75%)p0.01(1.03%)d0.06(5.21%)	0.000915165	1.743588424 Hartree
127	RY*(5)C5 s(2.03%)p0.44(0.90%)d47.81(97.07%)	0.000424356	2.113833022 Hartree
128	RY*(6)C5 s(1.01%)p5.30(5.35%)d92.84(93.64%)	0.000265979	2.105674675 Hartree
129	RY*(7)C5 s(0.88%)p4.50(3.98%)d99.99(95.14%)	0.000243136	2.087433094 Hartree
130	RY*(8)C5 s(0.79%)p4.32(3.42%)d99.99(95.79%)	0.000116162	2.148042673 Hartree
131	RY*(9)C5 s(4.44%)p0.81(3.61%)d20.70(91.95%)	0.000088588	2.273677046 Hartree
132	RY*(10)C5 s(95.45%)p0.00(0.15%)d0.05(4.40%)	0.000028535	4.193119099 Hartree
133	RY*(1)C6 s(0.21%)p99.99(93.23%)d31.95(6.56%)	0.004220047	1.170894975 Hartree
134	RY*(2)C6 s(1.17%)p82.48(96.67%)d1.84(2.16%)	0.002928554	0.822738175 Hartree
135	RY*(3)C6 s(0.28%)p99.99(91.41%)d29.17(8.31%)	0.002292255	0.907993479 Hartree
136	RY*(4)C6 s(94.45%)p0.01(1.00%)d0.05(4.55%)	0.000898823	1.751759427 Hartree
137	RY*(5)C6 s(1.52%)p0.58(0.88%)d64.39(97.60%)	0.000418378	2.111123172 Hartree
138	RY*(6)C6 s(0.59%)p10.48(6.14%)d99.99(93.28%)	0.000261048	2.069824967 Hartree
139	RY*(7)C6 s(1.22%)p2.47(3.01%)d78.47(95.77%)	0.000233675	2.133090396 Hartree
140	RY*(8)C6 s(0.88%)p4.20(3.71%)d99.99(95.40%)	0.000117696	2.131569246 Hartree
141	RY*(9)C6 s(4.97%)p0.78(3.88%)d18.35(91.16%)	0.000080787	2.291905444 Hartree
142	RY*(10)C6 s(94.82%)p0.00(0.17%)d0.05(5.00%)	0.000027918	4.185489253 Hartree
143	RY*(1)C7 s(5.01%)p17.73(88.82%)d1.23(6.17%)	0.004266524	1.163708113 Hartree
144	RY*(2)C7 s(0.08%)p99.99(91.60%)d99.99(8.32%)	0.002601650	0.975415473 Hartree
145	RY*(3)C7 s(0.08%)p99.99(96.72%)d39.26(3.20%)	0.001671621	0.755307646 Hartree
146	RY*(4)C7 s(14.75%)p0.11(1.66%)d5.67(83.59%)	0.000591193	1.975246718 Hartree
147	RY*(5)C7 s(65.72%)p0.06(3.94%)d0.46(30.33%)	0.000533779	1.971502516 Hartree
148	RY*(6)C7 s(10.77%)p0.06(0.67%)d8.22(88.56%)	0.000391113	2.124108443 Hartree
149	RY*(7)C7 s(2.03%)p1.08(2.19%)d47.13(95.78%)	0.000155021	2.176410348 Hartree
150	RY*(8)C7 s(1.85%)p2.47(4.59%)d50.50(93.56%)	0.000095241	2.183312335 Hartree
151	RY*(9)C7 s(8.33%)p1.09(9.09%)d9.91(82.58%)	0.000035585	2.233824184 Hartree
152	RY*(10)C7 s(91.55%)p0.01(0.74%)d0.08(7.70%)	0.000014481	4.068101558 Hartree
153	RY*(1)C8 s(0.04%)p99.99(93.21%)d99.99(6.75%)	0.004318248	1.123596833 Hartree
154	RY*(2)C8 s(1.79%)p46.33(82.97%)d8.51(15.24%)	0.001859015	0.885361565 Hartree
155	RY*(3)C8 s(3.05%)p30.69(93.52%)d1.13(3.43%)	0.001048064	0.717459641 Hartree
156	RY*(4)C8 s(89.58%)p0.02(2.17%)d0.09(8.25%)	0.000610470	1.659420832 Hartree
157	RY*(5)C8 s(0.41%)p1.28(0.52%)d99.99(99.07%)	0.000333014	1.907101113 Hartree
158	RY*(6)C8 s(0.09%)p35.70(3.36%)d99.99(96.54%)	0.000135598	2.157863796 Hartree
159	RY*(7)C8 s(2.65%)p5.32(14.12%)d31.39(83.23%)	0.000048370	1.946960389 Hartree
160	RY*(8)C8 s(16.08%)p0.35(5.58%)d4.87(78.33%)	0.000024505	2.311226612 Hartree
161	RY*(9)C8 s(0.84%)p3.13(2.63%)d99.99(96.52%)	0.000008032	2.108121938 Hartree
162	RY*(10)C8 s(85.55%)p0.02(2.04%)d0.15(12.41%)	0.000006387	3.790870465 Hartree
163	RY*(1)C9 s(0.07%)p99.99(93.32%)d91.13(6.61%)	0.004225017	1.111805369 Hartree
164	RY*(2)C9 s(2.19%)p37.81(82.68%)d6.92(15.13%)	0.001842935	0.881622450 Hartree
165	RY*(3)C9 s(2.67%)p35.35(94.36%)d1.11(2.97%)	0.001054288	0.707646839 Hartree
166	RY*(4)C9 s(89.13%)p0.02(2.09%)d0.10(8.78%)	0.000627009	1.650326447 Hartree
167	RY*(5)C9 s(0.69%)p0.85(0.59%)d99.99(98.72%)	0.000337088	1.917355974 Hartree
168	RY*(6)C9 s(0.15%)p28.47(4.34%)d99.99(95.50%)	0.000145539	2.122517576 Hartree
169	RY*(7)C9 s(1.49%)p7.70(11.45%)d58.56(87.06%)	0.000052133	1.991814172 Hartree
170	RY*(8)C9 s(16.77%)p0.42(7.04%)d4.54(76.19%)	0.000026033	2.277683060 Hartree
171	RY*(9)C9 s(0.22%)p12.22(2.68%)d99.99(97.10%)	0.000010217	2.085647666 Hartree
172	RY*(10)C9 s(86.70%)p0.02(1.60%)d0.13(11.70%)	0.000006860	3.825794888 Hartree
173	RY*(1)H10 s(100.00%)	0.001318888	0.653976960 Hartree
174	RY*(1)H11 s(100.00%)	0.001043731	0.645723101 Hartree
175	RY*(1)H12 s(100.00%)	0.000998843	0.647747032 Hartree
176	RY*(1)H13 s(100.00%)	0.001291111	0.652172987 Hartree
177	RY*(1)H14 s(100.00%)	0.001799081	0.640238756 Hartree
178	RY*(1)C15 s(18.38%)p4.42(81.31%)d0.02(0.31%)	0.017448348	0.757540093 Hartree
179	RY*(2)C15 s(1.51%)p52.38(79.09%)d12.85(19.40%)	0.010225754	1.143671634 Hartree
180	RY*(3)C15 s(8.68%)p5.10(44.26%)d5.42(47.07%)	0.002695332	1.497986003 Hartree
181	RY*(4)C15 s(3.05%)p5.39(16.42%)d26.42(80.53%)	0.002293716	2.294788696 Hartree
182	RY*(5)C15 s(26.56%)p0.33(8.79%)d2.43(64.65%)	0.002045478	1.925245839 Hartree
183	RY*(6)C15 s(14.75%)p2.69(39.63%)d3.09(45.62%)	0.001373748	1.477099443 Hartree
184	RY*(7)C15 s(44.95%)p0.05(2.17%)d1.18(52.88%)	0.000490657	2.162005411 Hartree
185	RY*(8)C15 s(70.57%)p0.10(7.38%)d0.31(22.05%)	0.000188579	3.734330099 Hartree
186	RY*(9)C15 s(1.30%)p15.77(20.53%)d60.05(78.17%)	0.000084929	1.792327957 Hartree
187	RY*(10)C15 s(10.29%)p0.09(0.92%)d8.63(88.80%)	0.000023692	2.367048697 Hartree
188	RY*(1)O16 s(60.85%)p0.62(37.71%)d0.02(1.44%)	0.001847017	1.864928960 Hartree
189	RY*(2)O16 s(30.04%)p1.84(55.30%)d0.49(14.66%)	0.001338603	1.182816450 Hartree
190	RY*(3)O16 s(0.47%)p99.99(97.62%)d4.05(1.91%)	0.000935359	1.096143985 Hartree
191	RY*(4)O16 s(0.00%)p1.00(34.08%)d1.93(65.92%)	0.000604930	2.311501979 Hartree
192	RY*(5)O16 s(0.00%)p1.00(63.76%)d0.57(36.24%)	0.000318350	1.531399997 Hartree
193	RY*(6)O16 s(22.42%)p0.29(6.51%)d3.17(71.07%)	0.000183751	2.264190630 Hartree
194	RY*(7)O16 s(0.01%)p1.00(2.43%)d40.18(97.56%)	0.000157818	1.851255642 Hartree
195	RY*(8)O16 s(17.67%)p0.09(1.67%)d4.57(80.67%)	0.000051108	2.209022131 Hartree
196	RY*(9)O16 s(67.15%)p0.00(0.16%)d0.49(32.69%)	0.000014988	3.551503800 Hartree
197	RY*(10)O16 s(1.46%)p1.02(1.49%)d66.27(97.04%)	0.000024089	1.786423206 Hartree
198	RY*(1)C17 s(18.50%)p4.39(81.16%)d0.02(0.34%)	0.017435383	0.749387570 Hartree
199	RY*(2)C17 s(1.47%)p53.91(78.98%)d13.35(19.56%)	0.010261279	1.149231385 Hartree
200	RY*(3)C17 s(11.46%)p4.29(49.21%)d3.43(39.33%)	0.002740810	1.379670385 Hartree
201	RY*(4)C17 s(3.67%)p4.38(16.09%)d21.84(80.24%)	0.002279265	2.294502936 Hartree
202	RY*(5)C17 s(23.19%)p0.29(6.83%)d3.02(69.97%)	0.002079238	1.979145437 Hartree
203	RY*(6)C17 s(15.34%)p2.47(37.87%)d3.05(46.79%)	0.001364422	1.517800465 Hartree
204	RY*(7)C17 s(43.16%)p0.05(2.15%)d1.27(54.69%)	0.000507574	2.168683204 Hartree
205	RY*(8)C17 s(69.78%)p0.11(7.38%)d0.33(22.84%)	0.000185735	3.723894018 Hartree
206	RY*(9)C17 s(1.73%)p11.68(20.16%)d45.28(78.12%)	0.000084055	1.789551392 Hartree
207	RY*(10)C17 s(11.75%)p0.06(0.65%)d7.46(87.60%)	0.000025043	2.374224118 Hartree
208	RY*(1)O18 s(3.23%)p29.45(95.12%)d0.51(1.65%)	0.001661329	1.252731781 Hartree
209	RY*(2)O18 s(73.53%)p0.33(24.49%)d0.03(1.98%)	0.000660612	2.440840762 Hartree
210	RY*(3)O18 s(1.61%)p58.29(93.70%)d2.92(4.70%)	0.000433386	1.125360383 Hartree
211	RY*(4)O18 s(22.93%)p0.28(6.35%)d3.08(70.72%)	0.000141057	2.599652320 Hartree
212	RY*(5)O18 s(31.90%)p1.67(53.16%)d0.47(14.94%)	0.000084410	1.293869426 Hartree
213	RY*(6)O18 s(4.13%)p2.23(9.19%)d20.99(86.68%)	0.000046336	1.882748539 Hartree
214	RY*(7)O18 s(12.35%)p0.25(3.12%)d6.84(84.52%)	0.000008290	2.152999957 Hartree
215	RY*(8)O18 s(13.66%)p0.20(2.70%)d6.12(83.63%)	0.000005783	2.191302194 Hartree
216	RY*(9)O18 s(35.31%)p0.31(11.07%)d1.52(53.62%)	0.000009457	2.534570724 Hartree
217	RY*(10)O18 s(1.38%)p1.51(2.09%)d69.78(96.52%)	0.000009479	1.819269532 Hartree
218	RY*(1)O19 s(3.13%)p30.45(95.19%)d0.54(1.69%)	0.001654943	1.252366744 Hartree
219	RY*(2)O19 s(73.84%)p0.33(24.05%)d0.03(2.11%)	0.000661277	2.467866774 Hartree
220	RY*(3)O19 s(1.57%)p59.90(94.01%)d2.82(4.42%)	0.000452281	1.123160938 Hartree
221	RY*(4)O19 s(22.01%)p0.33(7.35%)d3.21(70.63%)	0.000141452	2.568481277 Hartree
222	RY*(5)O19 s(31.58%)p1.63(51.40%)d0.54(17.02%)	0.000083080	1.322747524 Hartree
223	RY*(6)O19 s(5.20%)p2.22(11.52%)d16.03(83.28%)	0.000045923	1.854825549 Hartree
224	RY*(7)O19 s(1.70%)p1.08(1.84%)d56.80(96.46%)	0.000008920	1.796428556 Hartree
225	RY*(8)O19 s(0.97%)p0.53(0.51%)d99.99(98.51%)	0.000007463	1.895095079 Hartree
226	RY*(9)O19 s(56.45%)p0.23(13.16%)d0.54(30.40%)	0.000008105	3.103390351 Hartree
227	RY*(10)O19 s(3.59%)p0.55(1.97%)d26.31(94.44%)	0.000008774	1.911054752 Hartree
228	RY*(1)H20 s(100.00%)	0.001416321	0.632405086 Hartree
229	RY*(1)H21 s(100.00%)	0.001420747	0.633819745 Hartree
230	RY*(1)H22 s(100.00%)	0.001665675	0.633889905 Hartree
231	RY*(1)H23 s(100.00%)	0.000970052	0.571691046 Hartree
232	RY*(1)H24 s(100.00%)	0.001272318	0.684995632 Hartree
233	RY*(1)H25 s(100.00%)	0.001114620	0.660615530 Hartree
234	RY*(1)H26 s(100.00%)	0.000918130	0.658968264 Hartree

Natural Bond Orbitals

Display Range		- / 234
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	7315, 7316	1.983607175	-0.630675567 Hartree
2	BD(1)C1-H24	7317, 7318	1.978062534	-0.492389304 Hartree
3	BD(1)C1-H25	7319, 7320	1.978394756	-0.495013667 Hartree
4	BD(1)C1-H26	7321, 7322	1.989235713	-0.495154473 Hartree
5	BD(1)C2-C3	7323, 7324	1.978029985	-0.730537936 Hartree
6	BD(2)C2-C3	7325, 7326	1.940435416	-0.268074962 Hartree
7	BD(1)C2-C7	7327, 7328	1.965357686	-0.613173787 Hartree
8	BD(1)C3-C4	7329, 7330	1.970319979	-0.609188194 Hartree
9	BD(1)C3-H23	7331, 7332	1.982031014	-0.518014373 Hartree
10	BD(1)C4-C5	7333, 7334	1.957167420	-0.608411477 Hartree
11	BD(1)C4-C9	7335, 7336	1.969025922	-0.593826002 Hartree
12	BD(1)C4-H22	7337, 7338	1.977922376	-0.498813692 Hartree
13	BD(1)C5-C6	7339, 7340	1.967759978	-0.617366019 Hartree
14	BD(1)C5-C17	7341, 7342	1.982148348	-0.662787529 Hartree
15	BD(1)C5-H21	7343, 7344	1.958570310	-0.514554305 Hartree
16	BD(1)C6-C7	7345, 7346	1.955714996	-0.609525272 Hartree
17	BD(1)C6-C15	7347, 7348	1.982106130	-0.664251636 Hartree
18	BD(1)C6-H20	7349, 7350	1.958326721	-0.515714360 Hartree
19	BD(1)C7-C8	7351, 7352	1.967523543	-0.594815423 Hartree
20	BD(1)C7-H14	7353, 7354	1.977675903	-0.501807539 Hartree
21	BD(1)C8-C9	7355, 7356	1.985127729	-0.596147341 Hartree
22	BD(1)C8-H12	7357, 7358	1.982651186	-0.493655160 Hartree
23	BD(1)C8-H13	7359, 7360	1.982271015	-0.495295901 Hartree
24	BD(1)C9-H10	7361, 7362	1.982462149	-0.493986752 Hartree
25	BD(1)C9-H11	7363, 7364	1.982738918	-0.492040589 Hartree
26	BD(1)C15-O16	7365, 7366	1.987656163	-0.936724397 Hartree
27	BD(1)C15-O19	7367, 7368	1.996105176	-1.095193562 Hartree
28	BD(2)C15-O19	7369, 7370	1.990587106	-0.406659415 Hartree
29	BD(1)O16-C17	7371, 7372	1.987587576	-0.936311394 Hartree
30	BD(1)C17-O18	7373, 7374	1.996087921	-1.095222324 Hartree
31	BD(2)C17-O18	7375, 7376	1.990916632	-0.401486791 Hartree
32	CR(1)C1	7377	1.999331972	-10.060860034 Hartree
33	CR(1)C2	7378	1.998945216	-10.045761098 Hartree
34	CR(1)C3	7379	1.998848272	-10.035568223 Hartree
35	CR(1)C4	7380	1.999138339	-10.068641327 Hartree
36	CR(1)C5	7381	1.999058906	-10.079757461 Hartree
37	CR(1)C6	7382	1.999058678	-10.081156824 Hartree
38	CR(1)C7	7383	1.999081154	-10.067240420 Hartree
39	CR(1)C8	7384	1.999296816	-10.067562241 Hartree
40	CR(1)C9	7385	1.999295662	-10.065960184 Hartree
41	CR(1)C15	7386	1.999296589	-10.222496795 Hartree
42	CR(1)O16	7387	1.999662133	-19.013574710 Hartree
43	CR(1)C17	7388	1.999295639	-10.220989541 Hartree
44	CR(1)O18	7389	1.999783263	-18.893491931 Hartree
45	CR(1)O19	7390	1.999781306	-18.895574285 Hartree
46	LP(1)O16	7391	1.960388834	-0.573890947 Hartree
47	LP(2)O16	7392	1.712793221	-0.361075959 Hartree
48	LP(1)O18	7393	1.976873944	-0.697928407 Hartree
49	LP(2)O18	7394	1.836827603	-0.271946903 Hartree
50	LP(1)O19	7395	1.976561912	-0.699918487 Hartree
51	LP(2)O19	7396	1.837707706	-0.274305828 Hartree
52	RY*(1)C1	7397	0.002940453	0.800515724 Hartree
53	RY*(2)C1	7398	0.000914341	1.247612408 Hartree
54	RY*(3)C1	7399	0.000613776	0.725371834 Hartree
55	RY*(4)C1	7400	0.000049598	1.397736438 Hartree
56	RY*(5)C1	7401	0.000034354	1.398046799 Hartree
57	RY*(6)C1	7402	0.000004276	4.220108439 Hartree
58	RY*(7)C1	7403	0.000003164	1.926811135 Hartree
59	RY*(8)C1	7404	0.000011133	1.927548136 Hartree
60	RY*(9)C1	7405	0.000009509	2.017702482 Hartree
61	RY*(10)C1	7406	0.000011002	2.077473802 Hartree
62	RY*(1)C2	7407	0.004012138	1.329127424 Hartree
63	RY*(2)C2	7408	0.003888967	0.948326309 Hartree
64	RY*(3)C2	7409	0.003841374	0.904140494 Hartree
65	RY*(4)C2	7410	0.000874136	1.204829723 Hartree
66	RY*(5)C2	7411	0.000424126	1.963568937 Hartree
67	RY*(6)C2	7412	0.000298194	2.370243595 Hartree
68	RY*(7)C2	7413	0.000116698	2.262835528 Hartree
69	RY*(8)C2	7414	0.000069139	1.870575296 Hartree
70	RY*(9)C2	7415	0.000029275	2.293616198 Hartree
71	RY*(10)C2	7416	0.000032295	4.233633116 Hartree
72	RY*(1)C3	7417	0.003853436	1.295227608 Hartree
73	RY*(2)C3	7418	0.002377361	0.841472324 Hartree
74	RY*(3)C3	7419	0.002200881	0.842021933 Hartree
75	RY*(4)C3	7420	0.000851581	1.184874376 Hartree
76	RY*(5)C3	7421	0.000103320	2.412753435 Hartree
77	RY*(6)C3	7422	0.000073226	1.841269062 Hartree
78	RY*(7)C3	7423	0.000035163	2.726733075 Hartree
79	RY*(8)C3	7424	0.000023911	1.930021695 Hartree
80	RY*(9)C3	7425	0.000019191	2.260277608 Hartree
81	RY*(10)C3	7426	0.000012182	3.593549008 Hartree
82	RY*(1)C4	7427	0.004169279	1.138296483 Hartree
83	RY*(2)C4	7428	0.002975462	0.989925600 Hartree
84	RY*(3)C4	7429	0.001687537	0.737019971 Hartree
85	RY*(4)C4	7430	0.000632136	2.028593099 Hartree
86	RY*(5)C4	7431	0.000593744	1.900152553 Hartree
87	RY*(6)C4	7432	0.000352508	2.117239313 Hartree
88	RY*(7)C4	7433	0.000163659	2.161586064 Hartree
89	RY*(8)C4	7434	0.000099216	2.175136494 Hartree
90	RY*(9)C4	7435	0.000026070	2.014781198 Hartree
91	RY*(10)C4	7436	0.000017821	4.263659976 Hartree
92	RY*(1)C5	7437	0.004105463	1.149998569 Hartree
93	RY*(2)C5	7438	0.002884771	0.817672468 Hartree
94	RY*(3)C5	7439	0.002301696	0.909859900 Hartree
95	RY*(4)C5	7440	0.000915165	1.743588424 Hartree
96	RY*(5)C5	7441	0.000424356	2.113833022 Hartree
97	RY*(6)C5	7442	0.000265979	2.105674675 Hartree
98	RY*(7)C5	7443	0.000243136	2.087433094 Hartree
99	RY*(8)C5	7444	0.000116162	2.148042673 Hartree
100	RY*(9)C5	7445	0.000088588	2.273677046 Hartree
101	RY*(10)C5	7446	0.000028535	4.193119099 Hartree
102	RY*(1)C6	7447	0.004220047	1.170894975 Hartree
103	RY*(2)C6	7448	0.002928554	0.822738175 Hartree
104	RY*(3)C6	7449	0.002292255	0.907993479 Hartree
105	RY*(4)C6	7450	0.000898823	1.751759427 Hartree
106	RY*(5)C6	7451	0.000418378	2.111123172 Hartree
107	RY*(6)C6	7452	0.000261048	2.069824967 Hartree
108	RY*(7)C6	7453	0.000233675	2.133090396 Hartree
109	RY*(8)C6	7454	0.000117696	2.131569246 Hartree
110	RY*(9)C6	7455	0.000080787	2.291905444 Hartree
111	RY*(10)C6	7456	0.000027918	4.185489253 Hartree
112	RY*(1)C7	7457	0.004266524	1.163708113 Hartree
113	RY*(2)C7	7458	0.002601650	0.975415473 Hartree
114	RY*(3)C7	7459	0.001671621	0.755307646 Hartree
115	RY*(4)C7	7460	0.000591193	1.975246718 Hartree
116	RY*(5)C7	7461	0.000533779	1.971502516 Hartree
117	RY*(6)C7	7462	0.000391113	2.124108443 Hartree
118	RY*(7)C7	7463	0.000155021	2.176410348 Hartree
119	RY*(8)C7	7464	0.000095241	2.183312335 Hartree
120	RY*(9)C7	7465	0.000035585	2.233824184 Hartree
121	RY*(10)C7	7466	0.000014481	4.068101558 Hartree
122	RY*(1)C8	7467	0.004318248	1.123596833 Hartree
123	RY*(2)C8	7468	0.001859015	0.885361565 Hartree
124	RY*(3)C8	7469	0.001048064	0.717459641 Hartree
125	RY*(4)C8	7470	0.000610470	1.659420832 Hartree
126	RY*(5)C8	7471	0.000333014	1.907101113 Hartree
127	RY*(6)C8	7472	0.000135598	2.157863796 Hartree
128	RY*(7)C8	7473	0.000048370	1.946960389 Hartree
129	RY*(8)C8	7474	0.000024505	2.311226612 Hartree
130	RY*(9)C8	7475	0.000008032	2.108121938 Hartree
131	RY*(10)C8	7476	0.000006387	3.790870465 Hartree
132	RY*(1)C9	7477	0.004225017	1.111805369 Hartree
133	RY*(2)C9	7478	0.001842935	0.881622450 Hartree
134	RY*(3)C9	7479	0.001054288	0.707646839 Hartree
135	RY*(4)C9	7480	0.000627009	1.650326447 Hartree
136	RY*(5)C9	7481	0.000337088	1.917355974 Hartree
137	RY*(6)C9	7482	0.000145539	2.122517576 Hartree
138	RY*(7)C9	7483	0.000052133	1.991814172 Hartree
139	RY*(8)C9	7484	0.000026033	2.277683060 Hartree
140	RY*(9)C9	7485	0.000010217	2.085647666 Hartree
141	RY*(10)C9	7486	0.000006860	3.825794888 Hartree
142	RY*(1)H10	7487	0.001318888	0.653976960 Hartree
143	RY*(1)H11	7488	0.001043731	0.645723101 Hartree
144	RY*(1)H12	7489	0.000998843	0.647747032 Hartree
145	RY*(1)H13	7490	0.001291111	0.652172987 Hartree
146	RY*(1)H14	7491	0.001799081	0.640238756 Hartree
147	RY*(1)C15	7492	0.017448348	0.757540093 Hartree
148	RY*(2)C15	7493	0.010225754	1.143671634 Hartree
149	RY*(3)C15	7494	0.002695332	1.497986003 Hartree
150	RY*(4)C15	7495	0.002293716	2.294788696 Hartree
151	RY*(5)C15	7496	0.002045478	1.925245839 Hartree
152	RY*(6)C15	7497	0.001373748	1.477099443 Hartree
153	RY*(7)C15	7498	0.000490657	2.162005411 Hartree
154	RY*(8)C15	7499	0.000188579	3.734330099 Hartree
155	RY*(9)C15	7500	0.000084929	1.792327957 Hartree
156	RY*(10)C15	7501	0.000023692	2.367048697 Hartree
157	RY*(1)O16	7502	0.001847017	1.864928960 Hartree
158	RY*(2)O16	7503	0.001338603	1.182816450 Hartree
159	RY*(3)O16	7504	0.000935359	1.096143985 Hartree
160	RY*(4)O16	7505	0.000604930	2.311501979 Hartree
161	RY*(5)O16	7506	0.000318350	1.531399997 Hartree
162	RY*(6)O16	7507	0.000183751	2.264190630 Hartree
163	RY*(7)O16	7508	0.000157818	1.851255642 Hartree
164	RY*(8)O16	7509	0.000051108	2.209022131 Hartree
165	RY*(9)O16	7510	0.000014988	3.551503800 Hartree
166	RY*(10)O16	7511	0.000024089	1.786423206 Hartree
167	RY*(1)C17	7512	0.017435383	0.749387570 Hartree
168	RY*(2)C17	7513	0.010261279	1.149231385 Hartree
169	RY*(3)C17	7514	0.002740810	1.379670385 Hartree
170	RY*(4)C17	7515	0.002279265	2.294502936 Hartree
171	RY*(5)C17	7516	0.002079238	1.979145437 Hartree
172	RY*(6)C17	7517	0.001364422	1.517800465 Hartree
173	RY*(7)C17	7518	0.000507574	2.168683204 Hartree
174	RY*(8)C17	7519	0.000185735	3.723894018 Hartree
175	RY*(9)C17	7520	0.000084055	1.789551392 Hartree
176	RY*(10)C17	7521	0.000025043	2.374224118 Hartree
177	RY*(1)O18	7522	0.001661329	1.252731781 Hartree
178	RY*(2)O18	7523	0.000660612	2.440840762 Hartree
179	RY*(3)O18	7524	0.000433386	1.125360383 Hartree
180	RY*(4)O18	7525	0.000141057	2.599652320 Hartree
181	RY*(5)O18	7526	0.000084410	1.293869426 Hartree
182	RY*(6)O18	7527	0.000046336	1.882748539 Hartree
183	RY*(7)O18	7528	0.000008290	2.152999957 Hartree
184	RY*(8)O18	7529	0.000005783	2.191302194 Hartree
185	RY*(9)O18	7530	0.000009457	2.534570724 Hartree
186	RY*(10)O18	7531	0.000009479	1.819269532 Hartree
187	RY*(1)O19	7532	0.001654943	1.252366744 Hartree
188	RY*(2)O19	7533	0.000661277	2.467866774 Hartree
189	RY*(3)O19	7534	0.000452281	1.123160938 Hartree
190	RY*(4)O19	7535	0.000141452	2.568481277 Hartree
191	RY*(5)O19	7536	0.000083080	1.322747524 Hartree
192	RY*(6)O19	7537	0.000045923	1.854825549 Hartree
193	RY*(7)O19	7538	0.000008920	1.796428556 Hartree
194	RY*(8)O19	7539	0.000007463	1.895095079 Hartree
195	RY*(9)O19	7540	0.000008105	3.103390351 Hartree
196	RY*(10)O19	7541	0.000008774	1.911054752 Hartree
197	RY*(1)H20	7542	0.001416321	0.632405086 Hartree
198	RY*(1)H21	7543	0.001420747	0.633819745 Hartree
199	RY*(1)H22	7544	0.001665675	0.633889905 Hartree
200	RY*(1)H23	7545	0.000970052	0.571691046 Hartree
201	RY*(1)H24	7546	0.001272318	0.684995632 Hartree
202	RY*(1)H25	7547	0.001114620	0.660615530 Hartree
203	RY*(1)H26	7548	0.000918130	0.658968264 Hartree
204	BD*(1)C1-C2		0.018862972	0.429980393 Hartree
205	BD*(1)C1-H24		0.009411806	0.424223359 Hartree
206	BD*(1)C1-H25		0.009386023	0.414706628 Hartree
207	BD*(1)C1-H26		0.005046685	0.422278494 Hartree
208	BD*(1)C2-C3		0.019386493	0.667128982 Hartree
209	BD*(2)C2-C3		0.082997714	0.054604187 Hartree
210	BD*(1)C2-C7		0.031190531	0.408002215 Hartree
211	BD*(1)C3-C4		0.020294929	0.411660625 Hartree
212	BD*(1)C3-H23		0.015920809	0.451842258 Hartree
213	BD*(1)C4-C5		0.030006547	0.355199133 Hartree
214	BD*(1)C4-C9		0.021788352	0.363696235 Hartree
215	BD*(1)C4-H22		0.015354741	0.432153140 Hartree
216	BD*(1)C5-C6		0.024082160	0.358262579 Hartree
217	BD*(1)C5-C17		0.074771280	0.365684469 Hartree
218	BD*(1)C5-H21		0.018907632	0.404388709 Hartree
219	BD*(1)C6-C7		0.028371367	0.352759473 Hartree
220	BD*(1)C6-C15		0.074841046	0.363906658 Hartree
221	BD*(1)C6-H20		0.018552628	0.403286374 Hartree
222	BD*(1)C7-C8		0.020516368	0.360890963 Hartree
223	BD*(1)C7-H14		0.016057222	0.427317964 Hartree
224	BD*(1)C8-C9		0.012939377	0.365877996 Hartree
225	BD*(1)C8-H12		0.009772514	0.419804369 Hartree
226	BD*(1)C8-H13		0.012204177	0.416800231 Hartree
227	BD*(1)C9-H10		0.012826051	0.417811684 Hartree
228	BD*(1)C9-H11		0.009707819	0.422249961 Hartree
229	BD*(1)C15-O16		0.116299307	0.326200230 Hartree
230	BD*(1)C15-O19		0.019914900	0.577311636 Hartree
231	BD*(2)C15-O19		0.176470312	-0.002608369 Hartree
232	BD*(1)O16-C17		0.116801979	0.327099414 Hartree
233	BD*(1)C17-O18		0.018924529	0.581729497 Hartree
234	BD*(2)C17-O18		0.174712455	-0.002658753 Hartree

Quote

THE MORE POWERFUL THE METHOD, THE MORE CATASTROPHIC THE ERRORS. -- M.D. KAMEN

WebMO Job Summary

610682: 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