WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₁₃H₁₆O₄
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-805.665639968 Hartree
Dipole Moment	5.2761 Debye
Server	default (2770174)
CPU time	277.4 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	0.4702994	0.01568749938
b	0.3911638	0.01304781990
c	0.2149988	0.00717158802

Molecular Orbitals

Display Range		- / 287
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.17256 Hartree
2	-	2	-19.15744 Hartree
3	-	2	-19.13444 Hartree
4	-	2	-19.13180 Hartree
5	-	2	-10.32450 Hartree
6	-	2	-10.31790 Hartree
7	-	2	-10.24697 Hartree
8	-	2	-10.24222 Hartree
9	-	2	-10.23781 Hartree
10	-	2	-10.23154 Hartree
11	-	2	-10.22036 Hartree
12	-	2	-10.21985 Hartree
13	-	2	-10.21483 Hartree
14	-	2	-10.21239 Hartree
15	-	2	-10.20177 Hartree
16	-	2	-10.18680 Hartree
17	-	2	-10.16718 Hartree
18	-	2	-1.06850 Hartree
19	-	2	-1.02117 Hartree
20	-	2	-0.99505 Hartree
21	-	2	-0.95312 Hartree
22	-	2	-0.87240 Hartree
23	-	2	-0.79664 Hartree
24	-	2	-0.77599 Hartree
25	-	2	-0.76466 Hartree
26	-	2	-0.74200 Hartree
27	-	2	-0.71215 Hartree
28	-	2	-0.66231 Hartree
29	-	2	-0.65436 Hartree
30	-	2	-0.61191 Hartree
31	-	2	-0.60636 Hartree
32	-	2	-0.59980 Hartree
33	-	2	-0.54486 Hartree
34	-	2	-0.52474 Hartree
35	-	2	-0.51283 Hartree
36	-	2	-0.48643 Hartree
37	-	2	-0.47988 Hartree
38	-	2	-0.46916 Hartree
39	-	2	-0.46044 Hartree
40	-	2	-0.45789 Hartree
41	-	2	-0.44769 Hartree
42	-	2	-0.43975 Hartree
43	-	2	-0.42856 Hartree
44	-	2	-0.41710 Hartree
45	-	2	-0.40610 Hartree
46	-	2	-0.39996 Hartree
47	-	2	-0.39456 Hartree
48	-	2	-0.38865 Hartree
49	-	2	-0.38468 Hartree
50	-	2	-0.37390 Hartree
51	-	2	-0.37127 Hartree
52	-	2	-0.37039 Hartree
53	-	2	-0.36676 Hartree
54	-	2	-0.36261 Hartree
55	-	2	-0.34304 Hartree
56	-	2	-0.33385 Hartree
57	-	2	-0.30155 Hartree
58	-	2	-0.29995 Hartree
59	-	2	-0.27169 Hartree
60	-	2	-0.26832 Hartree
61	-	2	-0.26686 Hartree
62	-	2	-0.25134 Hartree
63	-	2	-0.14132 Hartree
64	-	0	-0.07268 Hartree
65	-	0	-0.04888 Hartree
66	-	0	0.01795 Hartree
67	-	0	0.03571 Hartree
68	-	0	0.07059 Hartree
69	-	0	0.08428 Hartree
70	-	0	0.09091 Hartree
71	-	0	0.09881 Hartree
72	-	0	0.11911 Hartree
73	-	0	0.12461 Hartree
74	-	0	0.12891 Hartree
75	-	0	0.13368 Hartree
76	-	0	0.14451 Hartree
77	-	0	0.15164 Hartree
78	-	0	0.15780 Hartree
79	-	0	0.16401 Hartree
80	-	0	0.16931 Hartree
81	-	0	0.17457 Hartree
82	-	0	0.17495 Hartree
83	-	0	0.17740 Hartree
84	-	0	0.18369 Hartree
85	-	0	0.19452 Hartree
86	-	0	0.19688 Hartree
87	-	0	0.19977 Hartree
88	-	0	0.20819 Hartree
89	-	0	0.21866 Hartree
90	-	0	0.23145 Hartree
91	-	0	0.24260 Hartree
92	-	0	0.25603 Hartree
93	-	0	0.27570 Hartree
94	-	0	0.28718 Hartree
95	-	0	0.29628 Hartree
96	-	0	0.34036 Hartree
97	-	0	0.35436 Hartree
98	-	0	0.37401 Hartree
99	-	0	0.41197 Hartree
100	-	0	0.47011 Hartree
101	-	0	0.48552 Hartree
102	-	0	0.49309 Hartree
103	-	0	0.50257 Hartree
104	-	0	0.51534 Hartree
105	-	0	0.52038 Hartree
106	-	0	0.52420 Hartree
107	-	0	0.53392 Hartree
108	-	0	0.53774 Hartree
109	-	0	0.55413 Hartree
110	-	0	0.55418 Hartree
111	-	0	0.55669 Hartree
112	-	0	0.55897 Hartree
113	-	0	0.56202 Hartree
114	-	0	0.57140 Hartree
115	-	0	0.57645 Hartree
116	-	0	0.57884 Hartree
117	-	0	0.58493 Hartree
118	-	0	0.60405 Hartree
119	-	0	0.62160 Hartree
120	-	0	0.62189 Hartree
121	-	0	0.64288 Hartree
122	-	0	0.64984 Hartree
123	-	0	0.65658 Hartree
124	-	0	0.66049 Hartree
125	-	0	0.68170 Hartree
126	-	0	0.68530 Hartree
127	-	0	0.69304 Hartree
128	-	0	0.69739 Hartree
129	-	0	0.72649 Hartree
130	-	0	0.75405 Hartree
131	-	0	0.75857 Hartree
132	-	0	0.77601 Hartree
133	-	0	0.79219 Hartree
134	-	0	0.80203 Hartree
135	-	0	0.80490 Hartree
136	-	0	0.82072 Hartree
137	-	0	0.84408 Hartree
138	-	0	0.87068 Hartree
139	-	0	0.87181 Hartree
140	-	0	0.87947 Hartree
141	-	0	0.89036 Hartree
142	-	0	0.89513 Hartree
143	-	0	0.90185 Hartree
144	-	0	0.90321 Hartree
145	-	0	0.90549 Hartree
146	-	0	0.91204 Hartree
147	-	0	0.91616 Hartree
148	-	0	0.91848 Hartree
149	-	0	0.93968 Hartree
150	-	0	0.94705 Hartree
151	-	0	0.95478 Hartree
152	-	0	0.96608 Hartree
153	-	0	0.96877 Hartree
154	-	0	0.96930 Hartree
155	-	0	0.99787 Hartree
156	-	0	0.99922 Hartree
157	-	0	1.02481 Hartree
158	-	0	1.02753 Hartree
159	-	0	1.05129 Hartree
160	-	0	1.07667 Hartree
161	-	0	1.09632 Hartree
162	-	0	1.09984 Hartree
163	-	0	1.13362 Hartree
164	-	0	1.14576 Hartree
165	-	0	1.18478 Hartree
166	-	0	1.19461 Hartree
167	-	0	1.19936 Hartree
168	-	0	1.21401 Hartree
169	-	0	1.22590 Hartree
170	-	0	1.24012 Hartree
171	-	0	1.26456 Hartree
172	-	0	1.27383 Hartree
173	-	0	1.33672 Hartree
174	-	0	1.34505 Hartree
175	-	0	1.35049 Hartree
176	-	0	1.35220 Hartree
177	-	0	1.37201 Hartree
178	-	0	1.37499 Hartree
179	-	0	1.39735 Hartree
180	-	0	1.40318 Hartree
181	-	0	1.43725 Hartree
182	-	0	1.44077 Hartree
183	-	0	1.44902 Hartree
184	-	0	1.46720 Hartree
185	-	0	1.47175 Hartree
186	-	0	1.48264 Hartree
187	-	0	1.50216 Hartree
188	-	0	1.50725 Hartree
189	-	0	1.54532 Hartree
190	-	0	1.56610 Hartree
191	-	0	1.60118 Hartree
192	-	0	1.65381 Hartree
193	-	0	1.67664 Hartree
194	-	0	1.71060 Hartree
195	-	0	1.72925 Hartree
196	-	0	1.73107 Hartree
197	-	0	1.73640 Hartree
198	-	0	1.76625 Hartree
199	-	0	1.77094 Hartree
200	-	0	1.78115 Hartree
201	-	0	1.79517 Hartree
202	-	0	1.79690 Hartree
203	-	0	1.82612 Hartree
204	-	0	1.82630 Hartree
205	-	0	1.83428 Hartree
206	-	0	1.85977 Hartree
207	-	0	1.87995 Hartree
208	-	0	1.88725 Hartree
209	-	0	1.91202 Hartree
210	-	0	1.91656 Hartree
211	-	0	1.92278 Hartree
212	-	0	1.92519 Hartree
213	-	0	1.94370 Hartree
214	-	0	1.95141 Hartree
215	-	0	1.96176 Hartree
216	-	0	1.97416 Hartree
217	-	0	1.97493 Hartree
218	-	0	1.98837 Hartree
219	-	0	2.02547 Hartree
220	-	0	2.04569 Hartree
221	-	0	2.07745 Hartree
222	-	0	2.07786 Hartree
223	-	0	2.09486 Hartree
224	-	0	2.09746 Hartree
225	-	0	2.11133 Hartree
226	-	0	2.13228 Hartree
227	-	0	2.15183 Hartree
228	-	0	2.18720 Hartree
229	-	0	2.19729 Hartree
230	-	0	2.21653 Hartree
231	-	0	2.23010 Hartree
232	-	0	2.24234 Hartree
233	-	0	2.24363 Hartree
234	-	0	2.26305 Hartree
235	-	0	2.28159 Hartree
236	-	0	2.28900 Hartree
237	-	0	2.30153 Hartree
238	-	0	2.30803 Hartree
239	-	0	2.31958 Hartree
240	-	0	2.32227 Hartree
241	-	0	2.34338 Hartree
242	-	0	2.34888 Hartree
243	-	0	2.38077 Hartree
244	-	0	2.38667 Hartree
245	-	0	2.42336 Hartree
246	-	0	2.45364 Hartree
247	-	0	2.45507 Hartree
248	-	0	2.52697 Hartree
249	-	0	2.54734 Hartree
250	-	0	2.55040 Hartree
251	-	0	2.58551 Hartree
252	-	0	2.61235 Hartree
253	-	0	2.63008 Hartree
254	-	0	2.63529 Hartree
255	-	0	2.66156 Hartree
256	-	0	2.69768 Hartree
257	-	0	2.72330 Hartree
258	-	0	2.73736 Hartree
259	-	0	2.76838 Hartree
260	-	0	2.78672 Hartree
261	-	0	2.83791 Hartree
262	-	0	2.87121 Hartree
263	-	0	2.92607 Hartree
264	-	0	2.93438 Hartree
265	-	0	2.97727 Hartree
266	-	0	3.01179 Hartree
267	-	0	3.03539 Hartree
268	-	0	3.23105 Hartree
269	-	0	3.26403 Hartree
270	-	0	3.39510 Hartree
271	-	0	3.83718 Hartree
272	-	0	4.01663 Hartree
273	-	0	4.02529 Hartree
274	-	0	4.07172 Hartree
275	-	0	4.09516 Hartree
276	-	0	4.11428 Hartree
277	-	0	4.19048 Hartree
278	-	0	4.22191 Hartree
279	-	0	4.25172 Hartree
280	-	0	4.27303 Hartree
281	-	0	4.34642 Hartree
282	-	0	4.39340 Hartree
283	-	0	4.42871 Hartree
284	-	0	4.45078 Hartree
285	-	0	4.53031 Hartree
286	-	0	4.72395 Hartree
287	-	0	4.81031 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.68772
2	C	-0.00403
3	C	-0.21117
4	C	-0.20280
5	C	-0.15055
6	C	-0.11244
7	C	-0.18856
8	H	0.26732
9	C	0.78763
10	O	-0.49578
11	C	-0.12857
12	C	-0.69709
13	H	0.23544
14	H	0.23674
15	H	0.23674
16	H	0.21487
17	H	0.21487
18	O	-0.58462
19	C	0.78199
20	O	-0.57060
21	C	-0.14056
22	C	-0.68931
23	H	0.23347
24	H	0.24029
25	H	0.24029
26	H	0.21558
27	H	0.21558
28	O	-0.48348
29	H	0.24746
30	H	0.24139
31	H	0.24296
32	H	0.24733
33	H	0.24733

Natural Atomic Orbitals

Display Range		- / 287
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999399202	-10.070997502 Hartree
2	C1 Val(2S)	1.104762107	-0.274833513 Hartree
3	C1 Ryd(3S)	0.000127830	1.300303225 Hartree
4	C1 Ryd(4S)	0.000006386	4.185270900 Hartree
5	C1 Val(2p)	1.259920201	-0.103519975 Hartree
6	C1 Ryd(3p)	0.002398093	0.650421622 Hartree
7	C1 Val(2p)	1.067943199	-0.090162903 Hartree
8	C1 Ryd(3p)	0.001044375	0.515202522 Hartree
9	C1 Val(2p)	1.248627958	-0.101582629 Hartree
10	C1 Ryd(3p)	0.000230460	0.611088118 Hartree
11	C1 Ryd(3d)	0.000472628	2.069936922 Hartree
12	C1 Ryd(3d)	0.000741809	2.031384203 Hartree
13	C1 Ryd(3d)	0.000528639	1.886973337 Hartree
14	C1 Ryd(3d)	0.000811762	2.191127973 Hartree
15	C1 Ryd(3d)	0.000701188	2.120170790 Hartree
16	C2 Cor(1S)	1.999086970	-10.089009173 Hartree
17	C2 Val(2S)	0.908574832	-0.188720763 Hartree
18	C2 Ryd(3S)	0.000461502	1.009079042 Hartree
19	C2 Ryd(4S)	0.000042512	4.215172320 Hartree
20	C2 Val(2p)	1.076289729	-0.066435183 Hartree
21	C2 Ryd(3p)	0.003809082	0.873474655 Hartree
22	C2 Val(2p)	1.056602086	-0.070736713 Hartree
23	C2 Ryd(3p)	0.004762913	1.154853718 Hartree
24	C2 Val(2p)	0.950180446	-0.118754613 Hartree
25	C2 Ryd(3p)	0.001211932	0.667617309 Hartree
26	C2 Ryd(3d)	0.000859766	2.411987473 Hartree
27	C2 Ryd(3d)	0.000515915	1.897810355 Hartree
28	C2 Ryd(3d)	0.000607263	1.864605108 Hartree
29	C2 Ryd(3d)	0.000688295	2.365752463 Hartree
30	C2 Ryd(3d)	0.000337593	2.275529217 Hartree
31	C3 Cor(1S)	1.999062017	-10.075200346 Hartree
32	C3 Val(2S)	0.968906147	-0.199851433 Hartree
33	C3 Ryd(3S)	0.000539419	1.210935548 Hartree
34	C3 Ryd(4S)	0.000031414	4.014032505 Hartree
35	C3 Val(2p)	1.159849315	-0.074929395 Hartree
36	C3 Ryd(3p)	0.004905782	0.989939603 Hartree
37	C3 Val(2p)	1.089177192	-0.062548259 Hartree
38	C3 Ryd(3p)	0.003693116	0.820095333 Hartree
39	C3 Val(2p)	0.981858135	-0.126742089 Hartree
40	C3 Ryd(3p)	0.000390471	0.612573721 Hartree
41	C3 Ryd(3d)	0.000899993	2.338404273 Hartree
42	C3 Ryd(3d)	0.000330605	1.817098003 Hartree
43	C3 Ryd(3d)	0.000395792	1.876149923 Hartree
44	C3 Ryd(3d)	0.000698859	2.379364951 Hartree
45	C3 Ryd(3d)	0.000426824	2.296683563 Hartree
46	C4 Cor(1S)	1.999123001	-10.064340324 Hartree
47	C4 Val(2S)	0.961913219	-0.190979686 Hartree
48	C4 Ryd(3S)	0.000786858	1.125185858 Hartree
49	C4 Ryd(4S)	0.000042825	4.108585272 Hartree
50	C4 Val(2p)	1.175613852	-0.064922438 Hartree
51	C4 Ryd(3p)	0.004468406	1.083528225 Hartree
52	C4 Val(2p)	1.092533062	-0.067867898 Hartree
53	C4 Ryd(3p)	0.004956229	1.002388933 Hartree
54	C4 Val(2p)	0.960277676	-0.126746863 Hartree
55	C4 Ryd(3p)	0.000427633	0.655027863 Hartree
56	C4 Ryd(3d)	0.000768399	2.385670462 Hartree
57	C4 Ryd(3d)	0.000340787	1.820772452 Hartree
58	C4 Ryd(3d)	0.000479988	1.870267677 Hartree
59	C4 Ryd(3d)	0.000641522	2.430015951 Hartree
60	C4 Ryd(3d)	0.000422094	2.285323097 Hartree
61	C5 Cor(1S)	1.998855640	-10.091882561 Hartree
62	C5 Val(2S)	0.918641040	-0.190020977 Hartree
63	C5 Ryd(3S)	0.001211945	1.066309294 Hartree
64	C5 Ryd(4S)	0.000051530	4.186987192 Hartree
65	C5 Val(2p)	1.095287741	-0.075412424 Hartree
66	C5 Ryd(3p)	0.003419589	1.133447371 Hartree
67	C5 Val(2p)	1.091878712	-0.101507283 Hartree
68	C5 Ryd(3p)	0.005132410	1.261369180 Hartree
69	C5 Val(2p)	1.032757240	-0.132388353 Hartree
70	C5 Ryd(3p)	0.000437027	0.691817599 Hartree
71	C5 Ryd(3d)	0.000681391	2.486518908 Hartree
72	C5 Ryd(3d)	0.000582332	1.896111267 Hartree
73	C5 Ryd(3d)	0.000330208	1.853841598 Hartree
74	C5 Ryd(3d)	0.000907109	2.428401096 Hartree
75	C5 Ryd(3d)	0.000377959	2.348532286 Hartree
76	C6 Cor(1S)	1.998851515	-10.096892455 Hartree
77	C6 Val(2S)	0.915513398	-0.189918853 Hartree
78	C6 Ryd(3S)	0.000944747	1.066506343 Hartree
79	C6 Ryd(4S)	0.000049764	4.174805569 Hartree
80	C6 Val(2p)	1.071955375	-0.089568649 Hartree
81	C6 Ryd(3p)	0.005557272	1.224888008 Hartree
82	C6 Val(2p)	1.096680609	-0.083166492 Hartree
83	C6 Ryd(3p)	0.005155455	1.155399296 Hartree
84	C6 Val(2p)	1.014394652	-0.131068074 Hartree
85	C6 Ryd(3p)	0.000463653	0.688590147 Hartree
86	C6 Ryd(3d)	0.000956981	2.457627766 Hartree
87	C6 Ryd(3d)	0.000397354	1.867969069 Hartree
88	C6 Ryd(3d)	0.000539108	1.879249850 Hartree
89	C6 Ryd(3d)	0.000603551	2.458639678 Hartree
90	C6 Ryd(3d)	0.000378741	2.353085168 Hartree
91	C7 Cor(1S)	1.999001871	-10.073660193 Hartree
92	C7 Val(2S)	0.964697767	-0.191639300 Hartree
93	C7 Ryd(3S)	0.000664187	1.151587644 Hartree
94	C7 Ryd(4S)	0.000043772	4.091407862 Hartree
95	C7 Val(2p)	1.172080685	-0.074152943 Hartree
96	C7 Ryd(3p)	0.005028296	1.058149940 Hartree
97	C7 Val(2p)	1.076293227	-0.060963054 Hartree
98	C7 Ryd(3p)	0.004030780	0.829480659 Hartree
99	C7 Val(2p)	0.963536419	-0.123441939 Hartree
100	C7 Ryd(3p)	0.000454922	0.613556310 Hartree
101	C7 Ryd(3d)	0.000751827	2.395711575 Hartree
102	C7 Ryd(3d)	0.000382486	1.818323910 Hartree
103	C7 Ryd(3d)	0.000402495	1.887481128 Hartree
104	C7 Ryd(3d)	0.000768961	2.383725990 Hartree
105	C7 Ryd(3d)	0.000423310	2.312895512 Hartree
106	H8 Val(1S)	0.730829746	0.094076174 Hartree
107	H8 Ryd(2S)	0.001851340	0.590278570 Hartree
108	C9 Cor(1S)	1.999332673	-10.225087927 Hartree
109	C9 Val(2S)	0.848762027	-0.221767362 Hartree
110	C9 Ryd(3S)	0.003098549	1.368335379 Hartree
111	C9 Ryd(4S)	0.000191478	3.501297655 Hartree
112	C9 Val(2p)	0.828945663	-0.022821318 Hartree
113	C9 Ryd(3p)	0.014850479	0.868554649 Hartree
114	C9 Val(2p)	0.712644303	-0.024011642 Hartree
115	C9 Ryd(3p)	0.009551482	0.889298024 Hartree
116	C9 Val(2p)	0.786236534	-0.130913378 Hartree
117	C9 Ryd(3p)	0.000808922	0.607751665 Hartree
118	C9 Ryd(3d)	0.001751127	2.558618312 Hartree
119	C9 Ryd(3d)	0.001131707	2.074621048 Hartree
120	C9 Ryd(3d)	0.001553299	1.963817583 Hartree
121	C9 Ryd(3d)	0.003109684	2.517874123 Hartree
122	C9 Ryd(3d)	0.000399853	2.389079415 Hartree
123	O10 Cor(1S)	1.999802056	-18.971181650 Hartree
124	O10 Val(2S)	1.737932904	-0.872619772 Hartree
125	O10 Ryd(3S)	0.007894107	1.903077878 Hartree
126	O10 Ryd(4S)	0.000040652	3.919044308 Hartree
127	O10 Val(2p)	1.511451653	-0.275423422 Hartree
128	O10 Ryd(3p)	0.002269064	1.588485148 Hartree
129	O10 Val(2p)	1.432705358	-0.288283146 Hartree
130	O10 Ryd(3p)	0.003647724	1.450961694 Hartree
131	O10 Val(2p)	1.793298161	-0.290588050 Hartree
132	O10 Ryd(3p)	0.002182987	1.128550271 Hartree
133	O10 Ryd(3d)	0.001070293	2.539325397 Hartree
134	O10 Ryd(3d)	0.000535164	2.010376505 Hartree
135	O10 Ryd(3d)	0.000533006	1.953107443 Hartree
136	O10 Ryd(3d)	0.001634722	2.644740507 Hartree
137	O10 Ryd(3d)	0.000785865	2.499595161 Hartree
138	C11 Cor(1S)	1.999273813	-10.101616317 Hartree
139	C11 Val(2S)	1.050065959	-0.240791408 Hartree
140	C11 Ryd(3S)	0.001955748	1.263306863 Hartree
141	C11 Ryd(4S)	0.000033464	4.273500544 Hartree
142	C11 Val(2p)	0.860358970	-0.048582240 Hartree
143	C11 Ryd(3p)	0.001417002	0.601851852 Hartree
144	C11 Val(2p)	0.972141141	-0.055867517 Hartree
145	C11 Ryd(3p)	0.003092860	0.726915029 Hartree
146	C11 Val(2p)	1.233526344	-0.065806849 Hartree
147	C11 Ryd(3p)	0.001229871	0.732444364 Hartree
148	C11 Ryd(3d)	0.001242725	2.176252065 Hartree
149	C11 Ryd(3d)	0.001594576	2.157897245 Hartree
150	C11 Ryd(3d)	0.000587146	1.902486497 Hartree
151	C11 Ryd(3d)	0.001100343	2.253090798 Hartree
152	C11 Ryd(3d)	0.000948946	2.167691146 Hartree
153	C12 Cor(1S)	1.999453426	-10.039847299 Hartree
154	C12 Val(2S)	1.117430270	-0.251885943 Hartree
155	C12 Ryd(3S)	0.000378201	1.267629515 Hartree
156	C12 Ryd(4S)	0.000012131	4.239486925 Hartree
157	C12 Val(2p)	1.237725058	-0.066437398 Hartree
158	C12 Ryd(3p)	0.001245221	0.694619506 Hartree
159	C12 Val(2p)	1.080712877	-0.065744268 Hartree
160	C12 Ryd(3p)	0.000982754	0.570406825 Hartree
161	C12 Val(2p)	1.254944465	-0.068697308 Hartree
162	C12 Ryd(3p)	0.000956436	0.633368492 Hartree
163	C12 Ryd(3d)	0.000607757	2.036842071 Hartree
164	C12 Ryd(3d)	0.000870495	2.139390879 Hartree
165	C12 Ryd(3d)	0.000397739	1.887971383 Hartree
166	C12 Ryd(3d)	0.000593186	2.119582161 Hartree
167	C12 Ryd(3d)	0.000775388	2.127371240 Hartree
168	H13 Val(1S)	0.763831612	0.095613297 Hartree
169	H13 Ryd(2S)	0.000725350	0.654676009 Hartree
170	H14 Val(1S)	0.761834355	0.108733362 Hartree
171	H14 Ryd(2S)	0.001429211	0.672692846 Hartree
172	H15 Val(1S)	0.761834355	0.108733362 Hartree
173	H15 Ryd(2S)	0.001429211	0.672692846 Hartree
174	H16 Val(1S)	0.782523463	0.100746487 Hartree
175	H16 Ryd(2S)	0.002608837	0.648140697 Hartree
176	H17 Val(1S)	0.782523463	0.100746487 Hartree
177	H17 Ryd(2S)	0.002608837	0.648140697 Hartree
178	O18 Cor(1S)	1.999815479	-18.887280667 Hartree
179	O18 Val(2S)	1.735005866	-0.896421507 Hartree
180	O18 Ryd(3S)	0.000299060	1.994530737 Hartree
181	O18 Ryd(4S)	0.000079276	3.516493348 Hartree
182	O18 Val(2p)	1.632963784	-0.273781140 Hartree
183	O18 Ryd(3p)	0.000288681	1.295900037 Hartree
184	O18 Val(2p)	1.770089717	-0.254018257 Hartree
185	O18 Ryd(3p)	0.001116576	1.215352726 Hartree
186	O18 Val(2p)	1.431766217	-0.232063454 Hartree
187	O18 Ryd(3p)	0.000555100	1.026445982 Hartree
188	O18 Ryd(3d)	0.003832043	2.247564292 Hartree
189	O18 Ryd(3d)	0.003011994	1.853789911 Hartree
190	O18 Ryd(3d)	0.000885500	1.837279782 Hartree
191	O18 Ryd(3d)	0.003746063	2.132948989 Hartree
192	O18 Ryd(3d)	0.001163583	2.031409455 Hartree
193	C19 Cor(1S)	1.999313426	-10.216553418 Hartree
194	C19 Val(2S)	0.859351468	-0.218507145 Hartree
195	C19 Ryd(3S)	0.002944466	1.497484550 Hartree
196	C19 Ryd(4S)	0.000266519	3.454772752 Hartree
197	C19 Val(2p)	0.674533822	-0.002524760 Hartree
198	C19 Ryd(3p)	0.010482641	0.911337983 Hartree
199	C19 Val(2p)	0.878566544	-0.024989034 Hartree
200	C19 Ryd(3p)	0.010799097	0.738080419 Hartree
201	C19 Val(2p)	0.772579925	-0.126262513 Hartree
202	C19 Ryd(3p)	0.000761277	0.608254055 Hartree
203	C19 Ryd(3d)	0.002171148	2.529227893 Hartree
204	C19 Ryd(3d)	0.001992810	2.102942020 Hartree
205	C19 Ryd(3d)	0.000696059	1.935005492 Hartree
206	C19 Ryd(3d)	0.003088976	2.505599126 Hartree
207	C19 Ryd(3d)	0.000463455	2.391708824 Hartree
208	O20 Cor(1S)	1.999813008	-18.984853279 Hartree
209	O20 Val(2S)	1.702037880	-0.888007282 Hartree
210	O20 Ryd(3S)	0.003171750	1.862209945 Hartree
211	O20 Ryd(4S)	0.000041406	3.814011150 Hartree
212	O20 Val(2p)	1.335516579	-0.272551030 Hartree
213	O20 Ryd(3p)	0.000759510	1.464933361 Hartree
214	O20 Val(2p)	1.695503232	-0.294628262 Hartree
215	O20 Ryd(3p)	0.002290432	1.231947889 Hartree
216	O20 Val(2p)	1.825323547	-0.288284761 Hartree
217	O20 Ryd(3p)	0.001631800	1.090163304 Hartree
218	O20 Ryd(3d)	0.001439644	2.531432436 Hartree
219	O20 Ryd(3d)	0.000127716	1.974562698 Hartree
220	O20 Ryd(3d)	0.001287044	1.881047591 Hartree
221	O20 Ryd(3d)	0.000895763	2.265591736 Hartree
222	O20 Ryd(3d)	0.000758663	2.194303348 Hartree
223	C21 Cor(1S)	1.999215894	-10.132654403 Hartree
224	C21 Val(2S)	1.051339173	-0.279982163 Hartree
225	C21 Ryd(3S)	0.003026399	1.260339226 Hartree
226	C21 Ryd(4S)	0.000040440	4.232913445 Hartree
227	C21 Val(2p)	0.809324934	-0.090193438 Hartree
228	C21 Ryd(3p)	0.001574677	0.763872757 Hartree
229	C21 Val(2p)	1.054538392	-0.106029155 Hartree
230	C21 Ryd(3p)	0.004175886	0.885078095 Hartree
231	C21 Val(2p)	1.209847621	-0.101410116 Hartree
232	C21 Ryd(3p)	0.001087044	0.699176983 Hartree
233	C21 Ryd(3d)	0.001326194	2.286053205 Hartree
234	C21 Ryd(3d)	0.000890453	1.812227868 Hartree
235	C21 Ryd(3d)	0.001828670	2.168689574 Hartree
236	C21 Ryd(3d)	0.001353727	2.036042235 Hartree
237	C21 Ryd(3d)	0.000991386	2.168521388 Hartree
238	C22 Cor(1S)	1.999443598	-10.058066261 Hartree
239	C22 Val(2S)	1.112069570	-0.269481036 Hartree
240	C22 Ryd(3S)	0.000382430	1.253479995 Hartree
241	C22 Ryd(4S)	0.000009607	4.228408397 Hartree
242	C22 Val(2p)	1.135418561	-0.083962126 Hartree
243	C22 Ryd(3p)	0.001739270	0.586802805 Hartree
244	C22 Val(2p)	1.177680835	-0.086556710 Hartree
245	C22 Ryd(3p)	0.001330821	0.599443409 Hartree
246	C22 Val(2p)	1.256717634	-0.089318985 Hartree
247	C22 Ryd(3p)	0.001293362	0.613729589 Hartree
248	C22 Ryd(3d)	0.000879044	2.224813587 Hartree
249	C22 Ryd(3d)	0.000093584	1.799820180 Hartree
250	C22 Ryd(3d)	0.001136955	2.185232425 Hartree
251	C22 Ryd(3d)	0.000356196	1.922165033 Hartree
252	C22 Ryd(3d)	0.000762020	2.112432551 Hartree
253	H23 Val(1S)	0.765673943	0.073904819 Hartree
254	H23 Ryd(2S)	0.000853023	0.635382176 Hartree
255	H24 Val(1S)	0.758342846	0.089640183 Hartree
256	H24 Ryd(2S)	0.001372089	0.643539276 Hartree
257	H25 Val(1S)	0.758342846	0.089640183 Hartree
258	H25 Ryd(2S)	0.001372089	0.643539276 Hartree
259	H26 Val(1S)	0.781922474	0.053135306 Hartree
260	H26 Ryd(2S)	0.002493022	0.690457045 Hartree
261	H27 Val(1S)	0.781922474	0.053135306 Hartree
262	H27 Ryd(2S)	0.002493022	0.690457045 Hartree
263	O28 Cor(1S)	1.999797117	-18.887634258 Hartree
264	O28 Val(2S)	1.746812038	-0.884616919 Hartree
265	O28 Ryd(3S)	0.007071790	2.160396359 Hartree
266	O28 Ryd(4S)	0.000052639	3.680657413 Hartree
267	O28 Val(2p)	1.485226933	-0.257362356 Hartree
268	O28 Ryd(3p)	0.003860465	1.546568534 Hartree
269	O28 Val(2p)	1.776055592	-0.272028370 Hartree
270	O28 Ryd(3p)	0.002204362	1.348535711 Hartree
271	O28 Val(2p)	1.450617197	-0.247195985 Hartree
272	O28 Ryd(3p)	0.000859542	1.062668026 Hartree
273	O28 Ryd(3d)	0.002886795	2.365405585 Hartree
274	O28 Ryd(3d)	0.001873721	1.876668610 Hartree
275	O28 Ryd(3d)	0.001379620	1.828719897 Hartree
276	O28 Ryd(3d)	0.003639014	2.139619330 Hartree
277	O28 Ryd(3d)	0.001146069	2.078296794 Hartree
278	H29 Val(1S)	0.751246160	0.089361631 Hartree
279	H29 Ryd(2S)	0.001290485	0.766543611 Hartree
280	H30 Val(1S)	0.757721961	0.070778878 Hartree
281	H30 Ryd(2S)	0.000890377	0.543626124 Hartree
282	H31 Val(1S)	0.756292300	0.076906175 Hartree
283	H31 Ryd(2S)	0.000750352	0.649865479 Hartree
284	H32 Val(1S)	0.751859172	0.073929296 Hartree
285	H32 Ryd(2S)	0.000809218	0.632670575 Hartree
286	H33 Val(1S)	0.751859172	0.073929296 Hartree
287	H33 Ryd(2S)	0.000809218	0.632670575 Hartree

Natural Hybrid Orbitals

Display Range		- / 287
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(26.31%)p2.80(73.64%)d0.00(0.05%)	0.974998046	-0.110238856 Hartree
2	BD(1)C2(C1) 2s(31.13%)p2.21(68.83%)d0.00(0.03%)	1.023513841	-0.134155619 Hartree
3	BD(1)C1(H31) 1s(24.76%)p3.04(75.18%)d0.00(0.06%)	1.238666830	-0.147229225 Hartree
4	BD(1)H31(C1) 31s(100.00%)	0.756292245	0.077062985 Hartree
5	BD(1)C1(H32) 1s(24.45%)p3.09(75.49%)d0.00(0.06%)	1.235661099	-0.148402089 Hartree
6	BD(1)H32(C1) 32s(100.00%)	0.751858873	0.074300285 Hartree
7	BD(1)C1(H33) 1s(24.45%)p3.09(75.49%)d0.00(0.06%)	1.235661099	-0.148402089 Hartree
8	BD(1)H33(C1) 33s(100.00%)	0.751858873	0.074300285 Hartree
9	BD(1)C2(C3) 2s(34.37%)p1.91(65.59%)d0.00(0.04%)	1.012615425	-0.094419043 Hartree
10	BD(1)C3(C2) 3s(34.73%)p1.88(65.23%)d0.00(0.04%)	0.989077216	-0.078777779 Hartree
11	BD(1)C2(C7) 2s(34.46%)p1.90(65.50%)d0.00(0.04%)	1.007131119	-0.090129835 Hartree
12	BD(1)C7(C2) 7s(35.04%)p1.85(64.92%)d0.00(0.04%)	0.989129889	-0.075267461 Hartree
13	BD(2)C2(C7) 2s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.950336692	-0.118756193 Hartree
14	BD(2)C7(C2) 7s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.963780340	-0.122626012 Hartree
15	BD(1)C3(C4) 3s(34.83%)p1.87(65.13%)d0.00(0.04%)	0.994586555	-0.078508856 Hartree
16	BD(1)C4(C3) 4s(34.29%)p1.91(65.67%)d0.00(0.04%)	0.999459378	-0.080069545 Hartree
17	BD(2)C3(C4) 3s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.982128766	-0.126686900 Hartree
18	BD(2)C4(C3) 4s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.960440904	-0.126197135 Hartree
19	BD(1)C3(H30) 3s(30.39%)p2.29(69.55%)d0.00(0.06%)	1.237609059	-0.164540651 Hartree
20	BD(1)H30(C3) 30s(100.00%)	0.757719671	0.071696438 Hartree
21	BD(1)C4(C5) 4s(33.20%)p2.01(66.76%)d0.00(0.04%)	0.976163578	-0.075295812 Hartree
22	BD(1)C5(C4) 5s(35.18%)p1.84(64.78%)d0.00(0.04%)	1.021481924	-0.097870179 Hartree
23	BD(1)C4(H29) 4s(32.46%)p2.08(67.49%)d0.00(0.05%)	1.258409143	-0.153815834 Hartree
24	BD(1)H29(C4) 29s(100.00%)	0.751246086	0.089199698 Hartree
25	BD(1)C5(C6) 5s(35.82%)p1.79(64.14%)d0.00(0.04%)	1.004116499	-0.091122540 Hartree
26	BD(1)C6(C5) 6s(34.61%)p1.89(65.35%)d0.00(0.04%)	0.996762116	-0.086567790 Hartree
27	BD(2)C5(C6) 5s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.032698918	-0.130962927 Hartree
28	BD(2)C6(C5) 6s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.014311387	-0.129552214 Hartree
29	BD(1)C5(C19) 5s(28.96%)p2.45(70.99%)d0.00(0.05%)	1.081847385	-0.170810952 Hartree
30	BD(1)C19(C5) 19s(40.43%)p1.47(59.50%)d0.00(0.08%)	0.960843160	-0.121074097 Hartree
31	BD(1)C6(C7) 6s(36.57%)p1.73(63.39%)d0.00(0.03%)	1.026135975	-0.103495070 Hartree
32	BD(1)C7(C6) 7s(33.94%)p1.95(66.01%)d0.00(0.05%)	0.963954361	-0.071462123 Hartree
33	BD(1)C6(C9) 6s(28.78%)p2.47(71.17%)d0.00(0.05%)	1.063046188	-0.166849574 Hartree
34	BD(1)C9(C6) 9s(40.08%)p1.49(59.85%)d0.00(0.07%)	0.968977370	-0.124905216 Hartree
35	BD(1)C7(H8) 7s(30.99%)p2.23(68.96%)d0.00(0.05%)	1.263122096	-0.165043857 Hartree
36	BD(1)H8(C7) 8s(100.00%)	0.730820204	0.096008640 Hartree
37	BD(1)C9(O10) 9s(27.86%)p2.58(71.95%)d0.01(0.19%)	0.733108678	-0.105211088 Hartree
38	BD(1)O10(C9) 10s(17.61%)p4.67(82.32%)d0.00(0.06%)	1.385429025	-0.395398555 Hartree
39	BD(1)C9(O18) 9s(32.01%)p2.12(67.88%)d0.00(0.11%)	0.694243333	-0.011280381 Hartree
40	BD(1)O18(C9) 18s(36.72%)p1.71(62.96%)d0.01(0.32%)	1.316065234	-0.472703612 Hartree
41	BD(2)C9(O18) 9s(0.00%)p1.00(99.83%)d0.00(0.17%)	0.786522251	-0.127973233 Hartree
42	BD(2)O18(C9) 18s(0.00%)p1.00(99.73%)d0.00(0.27%)	1.435641983	-0.233110213 Hartree
43	BD(1)O10(C11) 10s(17.36%)p4.76(82.60%)d0.00(0.05%)	1.381495542	-0.380215283 Hartree
44	BD(1)C11(O10) 11s(19.07%)p4.23(80.73%)d0.01(0.20%)	0.677779437	-0.065133242 Hartree
45	BD(1)C11(C12) 11s(29.51%)p2.39(70.44%)d0.00(0.05%)	0.999501119	-0.094182937 Hartree
46	BD(1)C12(C11) 12s(26.31%)p2.80(73.65%)d0.00(0.04%)	0.999406373	-0.095020357 Hartree
47	BD(1)C11(H16) 11s(25.77%)p2.88(74.15%)d0.00(0.08%)	1.221769801	-0.113545504 Hartree
48	BD(1)H16(C11) 16s(100.00%)	0.782503315	0.103705935 Hartree
49	BD(1)C11(H17) 11s(25.77%)p2.88(74.15%)d0.00(0.08%)	1.221769801	-0.113545504 Hartree
50	BD(1)H17(C11) 17s(100.00%)	0.782503315	0.103705935 Hartree
51	BD(1)C12(H13) 12s(24.74%)p3.04(75.20%)d0.00(0.06%)	1.221507962	-0.114088167 Hartree
52	BD(1)H13(C12) 13s(100.00%)	0.763831590	0.095513191 Hartree
53	BD(1)C12(H14) 12s(24.48%)p3.08(75.46%)d0.00(0.06%)	1.236750620	-0.113445943 Hartree
54	BD(1)H14(C12) 14s(100.00%)	0.761832030	0.109765194 Hartree
55	BD(1)C12(H15) 12s(24.48%)p3.08(75.46%)d0.00(0.06%)	1.236750620	-0.113445943 Hartree
56	BD(1)H15(C12) 15s(100.00%)	0.761832030	0.109765194 Hartree
57	BD(1)C19(O20) 19s(24.37%)p3.09(75.42%)d0.01(0.21%)	0.747898124	-0.098328598 Hartree
58	BD(1)O20(C19) 20s(24.26%)p3.12(75.67%)d0.00(0.07%)	1.418906624	-0.426546546 Hartree
59	BD(1)C19(O28) 19s(34.98%)p1.85(64.89%)d0.00(0.12%)	0.708730900	0.002187988 Hartree
60	BD(1)O28(C19) 28s(29.09%)p2.43(70.65%)d0.01(0.27%)	1.316324229	-0.433374842 Hartree
61	BD(2)C19(O28) 19s(0.00%)p1.00(99.82%)d0.00(0.18%)	0.772782348	-0.123095072 Hartree
62	BD(2)O28(C19) 28s(0.00%)p1.00(99.78%)d0.00(0.22%)	1.453982315	-0.247401441 Hartree
63	BD(1)O20(C21) 20s(25.39%)p2.94(74.54%)d0.00(0.07%)	1.348639404	-0.422472522 Hartree
64	BD(1)C21(O20) 21s(19.06%)p4.24(80.73%)d0.01(0.21%)	0.690353725	-0.108807475 Hartree
65	BD(1)C21(C22) 21s(28.66%)p2.49(71.30%)d0.00(0.04%)	1.017647103	-0.122397725 Hartree
66	BD(1)C22(C21) 22s(26.56%)p2.76(73.40%)d0.00(0.04%)	0.988360623	-0.108450203 Hartree
67	BD(1)C21(H26) 21s(26.20%)p2.81(73.71%)d0.00(0.09%)	1.212555870	-0.162301563 Hartree
68	BD(1)H26(C21) 26s(100.00%)	0.781905383	0.055859831 Hartree
69	BD(1)C21(H27) 21s(26.20%)p2.81(73.71%)d0.00(0.09%)	1.212555870	-0.162301563 Hartree
70	BD(1)H27(C21) 27s(100.00%)	0.781905383	0.055859831 Hartree
71	BD(1)C22(H23) 22s(24.37%)p3.10(75.56%)d0.00(0.06%)	1.221277326	-0.134618739 Hartree
72	BD(1)H23(C22) 23s(100.00%)	0.765673903	0.074038134 Hartree
73	BD(1)C22(H24) 22s(24.54%)p3.07(75.40%)d0.00(0.06%)	1.238032381	-0.134209268 Hartree
74	BD(1)H24(C22) 24s(100.00%)	0.758341500	0.090424308 Hartree
75	BD(1)C22(H25) 22s(24.54%)p3.07(75.40%)d0.00(0.06%)	1.238032381	-0.134209268 Hartree
76	BD(1)H25(C22) 25s(100.00%)	0.758341500	0.090424308 Hartree
77	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999399415	-10.070843355 Hartree
78	CR(1)C2 s(100.00%)	1.999087453	-10.089298536 Hartree
79	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999065786	-10.075577022 Hartree
80	CR(1)C4 s(100.00%)	1.999123351	-10.064602016 Hartree
81	CR(1)C5 s(100.00%)	1.998855593	-10.092534007 Hartree
82	CR(1)C6 s(100.00%)p0.00(0.00%)	1.998849552	-10.097420201 Hartree
83	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999005078	-10.074046972 Hartree
84	CR(1)C9 s(100.00%)	1.999335349	-10.225138424 Hartree
85	CR(1)O10 s(100.00%)p0.00(0.00%)	1.999801848	-18.971359971 Hartree
86	CR(1)C11 s(100.00%)p0.00(0.00%)	1.999267826	-10.101426817 Hartree
87	CR(1)C12 s(100.00%)p0.00(0.00%)	1.999452709	-10.039602554 Hartree
88	CR(1)O18 s(100.00%)p0.00(0.00%)	1.999814119	-18.888513817 Hartree
89	CR(1)C19 s(100.00%)p0.00(0.00%)	1.999319997	-10.216608286 Hartree
90	CR(1)O20 s(100.00%)	1.999812935	-18.985340654 Hartree
91	CR(1)C21 s(100.00%)	1.999215570	-10.132511183 Hartree
92	CR(1)C22 s(100.00%)p0.00(0.00%)	1.999443337	-10.057813163 Hartree
93	CR(1)O28 s(100.00%)p0.00(0.00%)	1.999796131	-18.887974836 Hartree
94	LP(1)O10 s(65.11%)p0.54(34.86%)d0.00(0.03%)	1.918007610	-0.655428543 Hartree
95	LP(2)O10 s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.794132814	-0.291051105 Hartree
96	LP(1)O18 s(63.10%)p0.58(36.87%)d0.00(0.03%)	1.979008702	-0.703288145 Hartree
97	LP(2)O18 s(0.15%)p99.99(99.66%)d1.25(0.19%)	1.851800928	-0.247619495 Hartree
98	LP(1)O20 s(50.33%)p0.99(49.63%)d0.00(0.03%)	1.968607114	-0.602752408 Hartree
99	LP(2)O20 s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.826574253	-0.288907057 Hartree
100	LP(1)O28 s(57.51%)p0.74(42.46%)d0.00(0.03%)	1.963400938	-0.655168527 Hartree
101	LP(2)O28 s(13.51%)p6.39(86.35%)d0.01(0.14%)	1.737200077	-0.322337282 Hartree
102	RY*(1)C1 s(0.02%)p99.99(92.13%)d99.99(7.85%)	0.002394596	0.779020522 Hartree
103	RY*(2)C1 s(0.00%)p1.00(40.72%)d1.46(59.28%)	0.000529673	1.448354257 Hartree
104	RY*(3)C1 s(13.85%)p6.19(85.68%)d0.03(0.47%)	0.000332258	0.638839109 Hartree
105	RY*(4)C1 s(0.00%)p1.00(54.94%)d0.82(45.06%)	0.000018379	1.161428357 Hartree
106	RY*(5)C1 s(3.01%)p0.09(0.26%)d32.11(96.73%)	0.000017051	2.250771571 Hartree
107	RY*(6)C1 s(0.09%)p86.41(7.77%)d99.99(92.14%)	0.000005837	1.965533769 Hartree
108	RY*(7)C1 s(0.00%)p1.00(4.42%)d21.63(95.58%)	0.000011381	1.914840686 Hartree
109	RY*(8)C1 s(86.11%)p0.16(13.89%)	0.000009527	1.177013556 Hartree
110	RY*(9)C1 s(96.90%)p0.00(0.02%)d0.03(3.08%)	0.000005937	4.129554503 Hartree
111	RY*(10)C1 s(0.05%)p6.91(0.37%)d99.99(99.57%)	0.000004707	2.080542375 Hartree
112	RY*(1)C2 s(2.77%)p32.81(90.86%)d2.30(6.37%)	0.004912802	1.273322947 Hartree
113	RY*(2)C2 s(0.14%)p99.99(96.04%)d28.25(3.82%)	0.003544803	0.945439047 Hartree
114	RY*(3)C2 s(0.00%)p1.00(77.44%)d0.29(22.56%)	0.001487265	0.939047603 Hartree
115	RY*(4)C2 s(0.00%)p1.00(2.14%)d45.72(97.86%)	0.000581133	1.871214936 Hartree
116	RY*(5)C2 s(60.28%)p0.06(3.37%)d0.60(36.35%)	0.000353973	1.483715373 Hartree
117	RY*(6)C2 s(35.34%)p0.07(2.40%)d1.76(62.26%)	0.000237141	1.869196925 Hartree
118	RY*(7)C2 s(0.00%)p1.00(20.46%)d3.89(79.54%)	0.000110466	1.619771812 Hartree
119	RY*(8)C2 s(16.12%)p0.38(6.17%)d4.82(77.71%)	0.000063330	2.567151761 Hartree
120	RY*(9)C2 s(57.80%)p0.02(1.21%)d0.71(40.99%)	0.000044450	3.382296277 Hartree
121	RY*(10)C2 s(27.59%)p0.00(0.02%)d2.62(72.39%)	0.000010944	2.777827758 Hartree
122	RY*(1)C3 s(0.06%)p99.99(92.59%)d99.99(7.35%)	0.004986766	1.253310405 Hartree
123	RY*(2)C3 s(0.18%)p99.99(97.11%)d14.91(2.71%)	0.002443493	0.740041062 Hartree
124	RY*(3)C3 s(0.00%)p1.00(2.51%)d38.84(97.49%)	0.000503318	1.878991899 Hartree
125	RY*(4)C3 s(0.00%)p1.00(87.35%)d0.14(12.65%)	0.000338906	0.733499187 Hartree
126	RY*(5)C3 s(93.88%)p0.01(0.59%)d0.06(5.53%)	0.000280686	1.177102943 Hartree
127	RY*(6)C3 s(4.44%)p0.54(2.40%)d20.99(93.16%)	0.000073360	2.264370961 Hartree
128	RY*(7)C3 s(57.77%)p0.00(0.09%)d0.73(42.14%)	0.000036921	3.362558674 Hartree
129	RY*(8)C3 s(1.65%)p4.41(7.30%)d55.08(91.05%)	0.000019799	2.176770273 Hartree
130	RY*(9)C3 s(0.00%)p1.00(10.18%)d8.83(89.82%)	0.000004013	1.693275372 Hartree
131	RY*(10)C3 s(42.07%)p0.00(0.01%)d1.38(57.92%)	0.000010437	3.060176332 Hartree
132	RY*(1)C4 s(0.10%)p99.99(94.29%)d57.03(5.61%)	0.004718545	1.264791156 Hartree
133	RY*(2)C4 s(1.49%)p64.76(96.38%)d1.43(2.13%)	0.002759028	0.959681764 Hartree
134	RY*(3)C4 s(0.00%)p1.00(10.49%)d8.53(89.51%)	0.000615156	1.775433983 Hartree
135	RY*(4)C4 s(97.18%)p0.02(1.93%)d0.01(0.89%)	0.000444107	1.085147620 Hartree
136	RY*(5)C4 s(0.00%)p1.00(76.15%)d0.31(23.85%)	0.000433113	0.908965850 Hartree
137	RY*(6)C4 s(1.22%)p1.40(1.70%)d79.90(97.08%)	0.000097083	2.385015174 Hartree
138	RY*(7)C4 s(0.00%)p1.00(13.40%)d6.46(86.60%)	0.000036911	1.661118431 Hartree
139	RY*(8)C4 s(71.59%)p0.00(0.05%)d0.40(28.35%)	0.000042850	3.654706197 Hartree
140	RY*(9)C4 s(0.06%)p91.56(5.64%)d99.99(94.30%)	0.000040916	2.271581016 Hartree
141	RY*(10)C4 s(28.41%)p0.00(0.08%)d2.52(71.51%)	0.000011487	2.785447732 Hartree
142	RY*(1)C5 s(0.11%)p99.99(94.01%)d55.04(5.88%)	0.005258931	1.376822345 Hartree
143	RY*(2)C5 s(1.33%)p73.17(97.60%)d0.80(1.07%)	0.003403214	1.158695878 Hartree
144	RY*(3)C5 s(91.71%)p0.01(0.78%)d0.08(7.50%)	0.001102879	1.144070583 Hartree
145	RY*(4)C5 s(0.00%)p1.00(14.52%)d5.89(85.48%)	0.000757255	1.718173690 Hartree
146	RY*(5)C5 s(0.00%)p1.00(78.80%)d0.27(21.20%)	0.000359190	0.944427136 Hartree
147	RY*(6)C5 s(0.00%)p1.00(6.70%)d13.92(93.30%)	0.000291443	1.777744212 Hartree
148	RY*(7)C5 s(6.69%)p0.25(1.68%)d13.70(91.63%)	0.000211851	2.359631473 Hartree
149	RY*(8)C5 s(7.53%)p0.71(5.35%)d11.57(87.12%)	0.000109955	2.417171222 Hartree
150	RY*(9)C5 s(73.46%)p0.01(0.64%)d0.35(25.89%)	0.000043690	3.771835232 Hartree
151	RY*(10)C5 s(19.19%)p0.00(0.02%)d4.21(80.78%)	0.000013145	2.676853028 Hartree
152	RY*(1)C6 s(0.41%)p99.99(94.59%)d12.05(5.00%)	0.006155803	1.380032019 Hartree
153	RY*(2)C6 s(0.83%)p99.99(98.33%)d1.01(0.84%)	0.004477049	1.139647919 Hartree
154	RY*(3)C6 s(89.17%)p0.01(0.64%)d0.11(10.19%)	0.000873583	1.190242895 Hartree
155	RY*(4)C6 s(0.00%)p1.00(21.48%)d3.66(78.52%)	0.000830723	1.629547719 Hartree
156	RY*(5)C6 s(0.00%)p1.00(71.46%)d0.40(28.54%)	0.000375192	1.036120824 Hartree
157	RY*(6)C6 s(0.00%)p1.00(7.08%)d13.12(92.92%)	0.000277466	1.768624664 Hartree
158	RY*(7)C6 s(9.11%)p0.23(2.08%)d9.75(88.80%)	0.000175693	2.310835813 Hartree
159	RY*(8)C6 s(3.36%)p1.27(4.27%)d27.47(92.37%)	0.000104123	2.363858528 Hartree
160	RY*(9)C6 s(69.44%)p0.00(0.16%)d0.44(30.40%)	0.000054547	3.670991530 Hartree
161	RY*(10)C6 s(27.71%)p0.00(0.02%)d2.61(72.27%)	0.000012781	2.830129310 Hartree
162	RY*(1)C7 s(0.07%)p99.99(94.66%)d72.89(5.27%)	0.004817465	1.218414935 Hartree
163	RY*(2)C7 s(0.05%)p99.99(97.73%)d49.10(2.23%)	0.003199228	0.798463309 Hartree
164	RY*(3)C7 s(0.00%)p1.00(39.93%)d1.50(60.07%)	0.000594386	1.386506611 Hartree
165	RY*(4)C7 s(0.00%)p1.00(54.13%)d0.85(45.87%)	0.000386546	1.188079899 Hartree
166	RY*(5)C7 s(95.60%)p0.01(0.49%)d0.04(3.91%)	0.000370762	1.137526891 Hartree
167	RY*(6)C7 s(0.14%)p7.93(1.09%)d99.99(98.77%)	0.000096630	2.377523286 Hartree
168	RY*(7)C7 s(69.54%)p0.00(0.03%)d0.44(30.42%)	0.000041278	3.633204570 Hartree
169	RY*(8)C7 s(5.31%)p1.12(5.95%)d16.72(88.74%)	0.000034523	2.189998194 Hartree
170	RY*(9)C7 s(0.00%)p1.00(5.98%)d15.72(94.02%)	0.000015052	1.743958911 Hartree
171	RY*(10)C7 s(29.33%)p0.01(0.15%)d2.40(70.52%)	0.000013374	2.853232920 Hartree
172	RY*(1)H8 s(100.00%)	0.001860882	0.588346103 Hartree
173	RY*(1)C9 s(6.71%)p13.88(93.11%)d0.03(0.19%)	0.017228240	0.850464231 Hartree
174	RY*(2)C9 s(3.38%)p20.43(69.09%)d8.14(27.52%)	0.005567171	1.307232009 Hartree
175	RY*(3)C9 s(2.42%)p10.23(24.70%)d30.17(72.88%)	0.002837368	2.104827105 Hartree
176	RY*(4)C9 s(0.00%)p1.00(0.28%)d99.99(99.72%)	0.002228693	2.114061450 Hartree
177	RY*(5)C9 s(0.00%)p1.00(28.69%)d2.49(71.31%)	0.000832591	1.534541612 Hartree
178	RY*(6)C9 s(54.78%)p0.09(5.09%)d0.73(40.12%)	0.000778306	1.883456577 Hartree
179	RY*(7)C9 s(35.77%)p0.23(8.19%)d1.57(56.04%)	0.000377448	2.553802545 Hartree
180	RY*(8)C9 s(75.45%)p0.00(0.12%)d0.32(24.43%)	0.000164914	2.907175315 Hartree
181	RY*(9)C9 s(0.00%)p1.00(71.20%)d0.40(28.80%)	0.000146927	0.994647089 Hartree
182	RY*(10)C9 s(21.55%)p0.00(0.02%)d3.64(78.43%)	0.000019143	2.458946635 Hartree
183	RY*(1)O10 s(59.74%)p0.56(33.49%)d0.11(6.77%)	0.011625073	1.565529849 Hartree
184	RY*(2)O10 s(0.00%)p1.00(97.32%)d0.03(2.68%)	0.002084105	1.143086412 Hartree
185	RY*(3)O10 s(3.84%)p23.32(89.62%)d1.70(6.53%)	0.001639933	1.742270097 Hartree
186	RY*(4)O10 s(6.93%)p5.98(41.42%)d7.45(51.65%)	0.000670253	2.245880475 Hartree
187	RY*(5)O10 s(26.18%)p0.58(15.20%)d2.24(58.62%)	0.000381675	2.294968098 Hartree
188	RY*(6)O10 s(0.00%)p1.00(1.03%)d96.12(98.97%)	0.000248454	1.999092943 Hartree
189	RY*(7)O10 s(6.35%)p2.78(17.67%)d11.97(75.98%)	0.000132384	2.330099743 Hartree
190	RY*(8)O10 s(0.00%)p1.00(1.69%)d58.18(98.31%)	0.000083944	1.950317918 Hartree
191	RY*(9)O10 s(31.00%)p0.08(2.56%)d2.14(66.44%)	0.000037689	2.589830955 Hartree
192	RY*(10)O10 s(65.87%)p0.00(0.26%)d0.51(33.86%)	0.000013366	3.771545239 Hartree
193	RY*(1)C11 s(2.09%)p46.30(96.84%)d0.51(1.07%)	0.003009116	0.755593155 Hartree
194	RY*(2)C11 s(0.00%)p1.00(69.04%)d0.45(30.96%)	0.001482938	1.295198226 Hartree
195	RY*(3)C11 s(43.23%)p0.19(8.27%)d1.12(48.49%)	0.001404689	1.676434989 Hartree
196	RY*(4)C11 s(14.31%)p5.49(78.59%)d0.50(7.10%)	0.001255284	0.777740805 Hartree
197	RY*(5)C11 s(0.00%)p1.00(6.76%)d13.80(93.24%)	0.000762679	1.801616403 Hartree
198	RY*(6)C11 s(2.61%)p2.10(5.49%)d35.14(91.90%)	0.000446932	2.191417843 Hartree
199	RY*(7)C11 s(46.53%)p0.18(8.43%)d0.97(45.03%)	0.000082113	1.973300847 Hartree
200	RY*(8)C11 s(0.00%)p1.00(24.29%)d3.12(75.71%)	0.000023517	1.691044440 Hartree
201	RY*(9)C11 s(89.22%)p0.03(2.64%)d0.09(8.13%)	0.000008242	3.921198599 Hartree
202	RY*(10)C11 s(1.86%)p0.09(0.17%)d52.69(97.97%)	0.000005413	2.147060770 Hartree
203	RY*(1)C12 s(0.90%)p99.99(91.37%)d8.59(7.73%)	0.001443894	0.849933853 Hartree
204	RY*(2)C12 s(0.00%)p1.00(73.14%)d0.37(26.86%)	0.001139288	1.045041864 Hartree
205	RY*(3)C12 s(32.65%)p1.87(60.92%)d0.20(6.44%)	0.000387059	0.902954591 Hartree
206	RY*(4)C12 s(55.92%)p0.64(35.70%)d0.15(8.38%)	0.000168898	1.189509629 Hartree
207	RY*(5)C12 s(5.54%)p1.42(7.87%)d15.64(86.59%)	0.000039703	1.977655788 Hartree
208	RY*(6)C12 s(97.62%)p0.02(2.02%)d0.00(0.36%)	0.000003753	4.091025086 Hartree
209	RY*(7)C12 s(0.00%)p1.00(6.95%)d13.39(93.05%)	0.000012836	1.976298266 Hartree
210	RY*(8)C12 s(0.00%)p1.00(19.99%)d4.00(80.01%)	0.000006369	1.635333158 Hartree
211	RY*(9)C12 s(7.22%)p0.24(1.71%)d12.61(91.06%)	0.000011857	2.017590152 Hartree
212	RY*(10)C12 s(0.16%)p3.54(0.55%)d99.99(99.29%)	0.000003462	2.014317359 Hartree
213	RY*(1)H13 s(100.00%)	0.000725373	0.654776116 Hartree
214	RY*(1)H14 s(100.00%)	0.001431535	0.671661014 Hartree
215	RY*(1)H15 s(100.00%)	0.001431535	0.671661014 Hartree
216	RY*(1)H16 s(100.00%)	0.002628985	0.645181249 Hartree
217	RY*(1)H17 s(100.00%)	0.002628985	0.645181249 Hartree
218	RY*(1)O18 s(1.87%)p51.99(97.41%)d0.38(0.71%)	0.001211001	1.259590545 Hartree
219	RY*(2)O18 s(0.00%)p1.00(99.47%)d0.01(0.53%)	0.000548684	1.022412521 Hartree
220	RY*(3)O18 s(55.83%)p0.01(0.37%)d0.78(43.79%)	0.000236343	2.353930387 Hartree
221	RY*(4)O18 s(1.87%)p31.46(58.73%)d21.11(39.41%)	0.000120681	1.644427994 Hartree
222	RY*(5)O18 s(32.70%)p0.21(6.73%)d1.85(60.58%)	0.000081049	1.963889303 Hartree
223	RY*(6)O18 s(85.70%)p0.13(11.29%)d0.04(3.01%)	0.000048411	2.354919365 Hartree
224	RY*(7)O18 s(0.00%)p1.00(0.20%)d99.99(99.80%)	0.000024821	1.823134391 Hartree
225	RY*(8)O18 s(0.00%)p1.00(0.60%)d99.99(99.40%)	0.000003323	1.873015521 Hartree
226	RY*(9)O18 s(19.39%)p1.23(23.91%)d2.92(56.70%)	0.000007647	2.813713980 Hartree
227	RY*(10)O18 s(2.68%)p0.78(2.08%)d35.59(95.25%)	0.000006011	2.044351510 Hartree
228	RY*(1)C19 s(9.30%)p9.41(87.50%)d0.34(3.20%)	0.012549732	0.826473826 Hartree
229	RY*(2)C19 s(0.33%)p99.99(72.74%)d81.44(26.93%)	0.008294760	1.352404440 Hartree
230	RY*(3)C19 s(3.45%)p7.17(24.69%)d20.86(71.86%)	0.002690303	2.097371387 Hartree
231	RY*(4)C19 s(0.00%)p1.00(5.82%)d16.17(94.18%)	0.002362367	2.020702498 Hartree
232	RY*(5)C19 s(55.54%)p0.17(9.42%)d0.63(35.03%)	0.001236226	1.874664845 Hartree
233	RY*(6)C19 s(0.00%)p1.00(14.30%)d5.99(85.70%)	0.000772744	1.750952914 Hartree
234	RY*(7)C19 s(56.51%)p0.03(1.43%)d0.74(42.06%)	0.000246920	1.957924137 Hartree
235	RY*(8)C19 s(42.20%)p0.10(4.08%)d1.27(53.72%)	0.000150223	3.294390164 Hartree
236	RY*(9)C19 s(0.00%)p1.00(80.05%)d0.25(19.95%)	0.000112611	0.871378714 Hartree
237	RY*(10)C19 s(32.89%)p0.01(0.32%)d2.03(66.78%)	0.000021218	2.596231384 Hartree
238	RY*(1)O20 s(96.35%)p0.00(0.16%)d0.04(3.49%)	0.003322808	1.843257677 Hartree
239	RY*(2)O20 s(0.57%)p99.99(93.19%)d10.92(6.24%)	0.002241874	1.289131964 Hartree
240	RY*(3)O20 s(0.00%)p1.00(96.43%)d0.04(3.57%)	0.001677402	1.093784136 Hartree
241	RY*(4)O20 s(0.11%)p99.99(90.95%)d80.94(8.94%)	0.000602876	1.625246684 Hartree
242	RY*(5)O20 s(0.00%)p1.00(1.86%)d52.72(98.14%)	0.000102240	1.969136361 Hartree
243	RY*(6)O20 s(0.58%)p18.56(10.77%)d99.99(88.65%)	0.000034679	2.308596876 Hartree
244	RY*(7)O20 s(98.58%)p0.01(0.68%)d0.01(0.73%)	0.000025350	3.868519983 Hartree
245	RY*(8)O20 s(2.78%)p1.47(4.09%)d33.54(93.13%)	0.000029575	2.388174138 Hartree
246	RY*(9)O20 s(0.00%)p1.00(1.77%)d55.38(98.23%)	0.000016213	1.883475391 Hartree
247	RY*(10)O20 s(1.05%)p0.29(0.31%)d93.82(98.64%)	0.000004628	2.038574821 Hartree
248	RY*(1)C21 s(3.06%)p31.31(95.83%)d0.36(1.11%)	0.002202507	0.863974726 Hartree
249	RY*(2)C21 s(42.17%)p0.86(36.17%)d0.51(21.66%)	0.001808987	1.401893507 Hartree
250	RY*(3)C21 s(0.00%)p1.00(48.15%)d1.08(51.85%)	0.001439746	1.257603165 Hartree
251	RY*(4)C21 s(3.26%)p12.26(39.99%)d17.40(56.74%)	0.001059077	1.510970009 Hartree
252	RY*(5)C21 s(0.00%)p1.00(22.73%)d3.40(77.27%)	0.000953796	1.896148594 Hartree
253	RY*(6)C21 s(11.66%)p1.58(18.39%)d6.00(69.95%)	0.000414666	1.759291315 Hartree
254	RY*(7)C21 s(8.73%)p0.20(1.77%)d10.25(89.50%)	0.000237426	2.109071916 Hartree
255	RY*(8)C21 s(39.52%)p0.20(7.88%)d1.33(52.60%)	0.000074065	1.919251396 Hartree
256	RY*(9)C21 s(0.00%)p1.00(29.24%)d2.42(70.76%)	0.000034676	1.520094572 Hartree
257	RY*(10)C21 s(91.48%)p0.00(0.40%)d0.09(8.12%)	0.000007806	4.052665810 Hartree
258	RY*(1)C22 s(0.06%)p99.99(94.20%)d90.54(5.74%)	0.002150368	0.753891379 Hartree
259	RY*(2)C22 s(0.00%)p1.00(81.75%)d0.22(18.25%)	0.001383465	0.902363902 Hartree
260	RY*(3)C22 s(22.87%)p3.34(76.46%)d0.03(0.67%)	0.000415247	0.721860260 Hartree
261	RY*(4)C22 s(37.34%)p0.46(17.03%)d1.22(45.64%)	0.000121578	1.585517011 Hartree
262	RY*(5)C22 s(0.00%)p1.00(17.56%)d4.70(82.44%)	0.000043422	1.808147490 Hartree
263	RY*(6)C22 s(22.31%)p0.33(7.43%)d3.15(70.27%)	0.000034853	1.761051559 Hartree
264	RY*(7)C22 s(19.07%)p0.21(4.03%)d4.03(76.90%)	0.000012174	1.959084250 Hartree
265	RY*(8)C22 s(98.22%)p0.01(0.93%)d0.01(0.86%)	0.000005460	4.144603400 Hartree
266	RY*(9)C22 s(0.00%)p1.00(0.77%)d99.99(99.23%)	0.000000302	1.884365845 Hartree
267	RY*(10)C22 s(0.14%)p0.63(0.09%)d99.99(99.78%)	0.000000570	1.987358399 Hartree
268	RY*(1)H23 s(100.00%)	0.000853063	0.635248860 Hartree
269	RY*(1)H24 s(100.00%)	0.001373435	0.642755151 Hartree
270	RY*(1)H25 s(100.00%)	0.001373435	0.642755151 Hartree
271	RY*(1)H26 s(100.00%)	0.002510113	0.687732520 Hartree
272	RY*(1)H27 s(100.00%)	0.002510113	0.687732520 Hartree
273	RY*(1)O28 s(56.42%)p0.65(36.57%)d0.12(7.01%)	0.008889305	1.742793024 Hartree
274	RY*(2)O28 s(0.92%)p99.99(98.38%)d0.76(0.70%)	0.001965960	1.280962214 Hartree
275	RY*(3)O28 s(28.15%)p2.21(62.30%)d0.34(9.55%)	0.000827349	1.841965118 Hartree
276	RY*(4)O28 s(0.00%)p1.00(98.86%)d0.01(1.14%)	0.000639675	1.080219424 Hartree
277	RY*(5)O28 s(9.74%)p0.01(0.11%)d9.25(90.14%)	0.000192122	2.230345089 Hartree
278	RY*(6)O28 s(20.98%)p0.10(2.15%)d3.66(76.87%)	0.000113529	2.571174006 Hartree
279	RY*(7)O28 s(0.00%)p1.00(1.05%)d94.36(98.95%)	0.000077520	1.862327658 Hartree
280	RY*(8)O28 s(0.00%)p1.00(0.32%)d99.99(99.68%)	0.000030568	1.825714908 Hartree
281	RY*(9)O28 s(82.90%)p0.00(0.24%)d0.20(16.85%)	0.000016907	3.591752158 Hartree
282	RY*(10)O28 s(0.78%)p1.02(0.79%)d99.99(98.43%)	0.000026266	2.057701701 Hartree
283	RY*(1)H29 s(100.00%)	0.001290559	0.766705545 Hartree
284	RY*(1)H30 s(100.00%)	0.000892667	0.542708564 Hartree
285	RY*(1)H31 s(100.00%)	0.000750407	0.649708670 Hartree
286	RY*(1)H32 s(100.00%)	0.000809517	0.632299585 Hartree
287	RY*(1)H33 s(100.00%)	0.000809517	0.632299585 Hartree

Natural Bond Orbitals

Display Range		- / 287
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	12277, 12278	1.984944610	-0.615087105 Hartree
2	BD(1)C1-H31	12279, 12280	1.991430090	-0.516659112 Hartree
3	BD(1)C1-H32	12281, 12282	1.981340001	-0.516961912 Hartree
4	BD(1)C1-H33	12283, 12284	1.981340001	-0.516961912 Hartree
5	BD(1)C2-C3	12285, 12286	1.980750102	-0.696936505 Hartree
6	BD(1)C2-C7	12287, 12288	1.977701493	-0.695973196 Hartree
7	BD(2)C2-C7	12289, 12290	1.615522199	-0.256569030 Hartree
8	BD(1)C3-C4	12291, 12292	1.979754482	-0.690163583 Hartree
9	BD(2)C3-C4	12293, 12294	1.645588013	-0.260612326 Hartree
10	BD(1)C3-H30	12295, 12296	1.983994873	-0.541110983 Hartree
11	BD(1)C4-C5	12297, 12298	1.976533520	-0.699573653 Hartree
12	BD(1)C4-H29	12299, 12300	1.973179993	-0.547815682 Hartree
13	BD(1)C5-C6	12301, 12302	1.974030620	-0.711232575 Hartree
14	BD(2)C5-C6	12303, 12304	1.624713488	-0.266461714 Hartree
15	BD(1)C5-C19	12305, 12306	1.980954198	-0.659859676 Hartree
16	BD(1)C6-C7	12307, 12308	1.973612012	-0.700218274 Hartree
17	BD(1)C6-C9	12309, 12310	1.978851923	-0.660145478 Hartree
18	BD(1)C7-H8	12311, 12312	1.981145518	-0.531155794 Hartree
19	BD(1)C9-O10	12313, 12314	1.986302015	-0.716277227 Hartree
20	BD(1)C9-O18	12315, 12316	1.996068920	-0.980712343 Hartree
21	BD(2)C9-O18	12317, 12318	1.980599702	-0.350966969 Hartree
22	BD(1)O10-C11	12319, 12320	1.982950090	-0.677447280 Hartree
23	BD(1)C11-C12	12321, 12322	1.989173659	-0.580266002 Hartree
24	BD(1)C11-H16	12323, 12324	1.986664645	-0.492422053 Hartree
25	BD(1)C11-H17	12325, 12326	1.986664646	-0.492422053 Hartree
26	BD(1)C12-H13	12327, 12328	1.981786800	-0.489793404 Hartree
27	BD(1)C12-H14	12329, 12330	1.990621868	-0.482052442 Hartree
28	BD(1)C12-H15	12331, 12332	1.990621869	-0.482052442 Hartree
29	BD(1)C19-O20	12333, 12334	1.985942819	-0.742613282 Hartree
30	BD(1)C19-O28	12335, 12336	1.988508072	-0.936359555 Hartree
31	BD(2)C19-O28	12337, 12338	1.971974802	-0.357971149 Hartree
32	BD(1)O20-C21	12339, 12340	1.989915329	-0.743189873 Hartree
33	BD(1)C21-C22	12341, 12342	1.989755549	-0.605339696 Hartree
34	BD(1)C21-H26	12343, 12344	1.973225498	-0.533632160 Hartree
35	BD(1)C21-H27	12345, 12346	1.973225499	-0.533632160 Hartree
36	BD(1)C22-H23	12347, 12348	1.982225264	-0.509022878 Hartree
37	BD(1)C22-H24	12349, 12350	1.989766241	-0.502453493 Hartree
38	BD(1)C22-H25	12351, 12352	1.989766241	-0.502453493 Hartree
39	CR(1)C1	12353	1.999399415	-10.070843355 Hartree
40	CR(1)C2	12354	1.999087453	-10.089298536 Hartree
41	CR(1)C3	12355	1.999065786	-10.075577022 Hartree
42	CR(1)C4	12356	1.999123351	-10.064602016 Hartree
43	CR(1)C5	12357	1.998855593	-10.092534007 Hartree
44	CR(1)C6	12358	1.998849552	-10.097420201 Hartree
45	CR(1)C7	12359	1.999005078	-10.074046972 Hartree
46	CR(1)C9	12360	1.999335349	-10.225138424 Hartree
47	CR(1)O10	12361	1.999801848	-18.971359971 Hartree
48	CR(1)C11	12362	1.999267826	-10.101426817 Hartree
49	CR(1)C12	12363	1.999452709	-10.039602554 Hartree
50	CR(1)O18	12364	1.999814119	-18.888513817 Hartree
51	CR(1)C19	12365	1.999319997	-10.216608286 Hartree
52	CR(1)O20	12366	1.999812935	-18.985340654 Hartree
53	CR(1)C21	12367	1.999215570	-10.132511183 Hartree
54	CR(1)C22	12368	1.999443337	-10.057813163 Hartree
55	CR(1)O28	12369	1.999796131	-18.887974836 Hartree
56	LP(1)O10	12370	1.918007609	-0.655428543 Hartree
57	LP(2)O10	12371	1.794132814	-0.291051105 Hartree
58	LP(1)O18	12372	1.979008702	-0.703288145 Hartree
59	LP(2)O18	12373	1.851800928	-0.247619495 Hartree
60	LP(1)O20	12374	1.968607114	-0.602752408 Hartree
61	LP(2)O20	12375	1.826574253	-0.288907057 Hartree
62	LP(1)O28	12376	1.963400938	-0.655168527 Hartree
63	LP(2)O28	12377	1.737200076	-0.322337282 Hartree
64	RY*(1)C1	12378	0.002394596	0.779020522 Hartree
65	RY*(2)C1	12379	0.000529673	1.448354257 Hartree
66	RY*(3)C1	12380	0.000332258	0.638839109 Hartree
67	RY*(4)C1	12381	0.000018379	1.161428357 Hartree
68	RY*(5)C1	12382	0.000017051	2.250771571 Hartree
69	RY*(6)C1	12383	0.000005837	1.965533769 Hartree
70	RY*(7)C1	12384	0.000011381	1.914840686 Hartree
71	RY*(8)C1	12385	0.000009527	1.177013556 Hartree
72	RY*(9)C1	12386	0.000005937	4.129554503 Hartree
73	RY*(10)C1	12387	0.000004707	2.080542375 Hartree
74	RY*(1)C2	12388	0.004912802	1.273322947 Hartree
75	RY*(2)C2	12389	0.003544803	0.945439047 Hartree
76	RY*(3)C2	12390	0.001487265	0.939047603 Hartree
77	RY*(4)C2	12391	0.000581133	1.871214936 Hartree
78	RY*(5)C2	12392	0.000353973	1.483715373 Hartree
79	RY*(6)C2	12393	0.000237141	1.869196925 Hartree
80	RY*(7)C2	12394	0.000110466	1.619771812 Hartree
81	RY*(8)C2	12395	0.000063330	2.567151761 Hartree
82	RY*(9)C2	12396	0.000044450	3.382296277 Hartree
83	RY*(10)C2	12397	0.000010944	2.777827758 Hartree
84	RY*(1)C3	12398	0.004986766	1.253310405 Hartree
85	RY*(2)C3	12399	0.002443493	0.740041062 Hartree
86	RY*(3)C3	12400	0.000503318	1.878991899 Hartree
87	RY*(4)C3	12401	0.000338906	0.733499187 Hartree
88	RY*(5)C3	12402	0.000280686	1.177102943 Hartree
89	RY*(6)C3	12403	0.000073360	2.264370961 Hartree
90	RY*(7)C3	12404	0.000036921	3.362558674 Hartree
91	RY*(8)C3	12405	0.000019799	2.176770273 Hartree
92	RY*(9)C3	12406	0.000004013	1.693275372 Hartree
93	RY*(10)C3	12407	0.000010437	3.060176332 Hartree
94	RY*(1)C4	12408	0.004718545	1.264791156 Hartree
95	RY*(2)C4	12409	0.002759028	0.959681764 Hartree
96	RY*(3)C4	12410	0.000615156	1.775433983 Hartree
97	RY*(4)C4	12411	0.000444107	1.085147620 Hartree
98	RY*(5)C4	12412	0.000433113	0.908965850 Hartree
99	RY*(6)C4	12413	0.000097083	2.385015174 Hartree
100	RY*(7)C4	12414	0.000036911	1.661118431 Hartree
101	RY*(8)C4	12415	0.000042850	3.654706197 Hartree
102	RY*(9)C4	12416	0.000040916	2.271581016 Hartree
103	RY*(10)C4	12417	0.000011487	2.785447732 Hartree
104	RY*(1)C5	12418	0.005258931	1.376822345 Hartree
105	RY*(2)C5	12419	0.003403214	1.158695878 Hartree
106	RY*(3)C5	12420	0.001102879	1.144070583 Hartree
107	RY*(4)C5	12421	0.000757255	1.718173690 Hartree
108	RY*(5)C5	12422	0.000359190	0.944427136 Hartree
109	RY*(6)C5	12423	0.000291443	1.777744212 Hartree
110	RY*(7)C5	12424	0.000211851	2.359631473 Hartree
111	RY*(8)C5	12425	0.000109955	2.417171222 Hartree
112	RY*(9)C5	12426	0.000043690	3.771835232 Hartree
113	RY*(10)C5	12427	0.000013145	2.676853028 Hartree
114	RY*(1)C6	12428	0.006155803	1.380032019 Hartree
115	RY*(2)C6	12429	0.004477049	1.139647919 Hartree
116	RY*(3)C6	12430	0.000873583	1.190242895 Hartree
117	RY*(4)C6	12431	0.000830723	1.629547719 Hartree
118	RY*(5)C6	12432	0.000375192	1.036120824 Hartree
119	RY*(6)C6	12433	0.000277466	1.768624664 Hartree
120	RY*(7)C6	12434	0.000175693	2.310835813 Hartree
121	RY*(8)C6	12435	0.000104123	2.363858528 Hartree
122	RY*(9)C6	12436	0.000054547	3.670991530 Hartree
123	RY*(10)C6	12437	0.000012781	2.830129310 Hartree
124	RY*(1)C7	12438	0.004817465	1.218414935 Hartree
125	RY*(2)C7	12439	0.003199228	0.798463309 Hartree
126	RY*(3)C7	12440	0.000594386	1.386506611 Hartree
127	RY*(4)C7	12441	0.000386546	1.188079899 Hartree
128	RY*(5)C7	12442	0.000370762	1.137526891 Hartree
129	RY*(6)C7	12443	0.000096630	2.377523286 Hartree
130	RY*(7)C7	12444	0.000041278	3.633204570 Hartree
131	RY*(8)C7	12445	0.000034523	2.189998194 Hartree
132	RY*(9)C7	12446	0.000015052	1.743958911 Hartree
133	RY*(10)C7	12447	0.000013374	2.853232920 Hartree
134	RY*(1)H8	12448	0.001860882	0.588346103 Hartree
135	RY*(1)C9	12449	0.017228240	0.850464231 Hartree
136	RY*(2)C9	12450	0.005567171	1.307232009 Hartree
137	RY*(3)C9	12451	0.002837368	2.104827105 Hartree
138	RY*(4)C9	12452	0.002228693	2.114061450 Hartree
139	RY*(5)C9	12453	0.000832591	1.534541612 Hartree
140	RY*(6)C9	12454	0.000778306	1.883456577 Hartree
141	RY*(7)C9	12455	0.000377448	2.553802545 Hartree
142	RY*(8)C9	12456	0.000164914	2.907175315 Hartree
143	RY*(9)C9	12457	0.000146927	0.994647089 Hartree
144	RY*(10)C9	12458	0.000019143	2.458946635 Hartree
145	RY*(1)O10	12459	0.011625073	1.565529849 Hartree
146	RY*(2)O10	12460	0.002084105	1.143086412 Hartree
147	RY*(3)O10	12461	0.001639933	1.742270097 Hartree
148	RY*(4)O10	12462	0.000670253	2.245880475 Hartree
149	RY*(5)O10	12463	0.000381675	2.294968098 Hartree
150	RY*(6)O10	12464	0.000248454	1.999092943 Hartree
151	RY*(7)O10	12465	0.000132384	2.330099743 Hartree
152	RY*(8)O10	12466	0.000083944	1.950317918 Hartree
153	RY*(9)O10	12467	0.000037689	2.589830955 Hartree
154	RY*(10)O10	12468	0.000013366	3.771545239 Hartree
155	RY*(1)C11	12469	0.003009116	0.755593155 Hartree
156	RY*(2)C11	12470	0.001482938	1.295198226 Hartree
157	RY*(3)C11	12471	0.001404689	1.676434989 Hartree
158	RY*(4)C11	12472	0.001255284	0.777740805 Hartree
159	RY*(5)C11	12473	0.000762679	1.801616403 Hartree
160	RY*(6)C11	12474	0.000446932	2.191417843 Hartree
161	RY*(7)C11	12475	0.000082113	1.973300847 Hartree
162	RY*(8)C11	12476	0.000023517	1.691044440 Hartree
163	RY*(9)C11	12477	0.000008242	3.921198599 Hartree
164	RY*(10)C11	12478	0.000005413	2.147060770 Hartree
165	RY*(1)C12	12479	0.001443894	0.849933853 Hartree
166	RY*(2)C12	12480	0.001139288	1.045041864 Hartree
167	RY*(3)C12	12481	0.000387059	0.902954591 Hartree
168	RY*(4)C12	12482	0.000168898	1.189509629 Hartree
169	RY*(5)C12	12483	0.000039703	1.977655788 Hartree
170	RY*(6)C12	12484	0.000003753	4.091025086 Hartree
171	RY*(7)C12	12485	0.000012836	1.976298266 Hartree
172	RY*(8)C12	12486	0.000006369	1.635333158 Hartree
173	RY*(9)C12	12487	0.000011857	2.017590152 Hartree
174	RY*(10)C12	12488	0.000003462	2.014317359 Hartree
175	RY*(1)H13	12489	0.000725373	0.654776116 Hartree
176	RY*(1)H14	12490	0.001431535	0.671661014 Hartree
177	RY*(1)H15	12491	0.001431535	0.671661014 Hartree
178	RY*(1)H16	12492	0.002628985	0.645181249 Hartree
179	RY*(1)H17	12493	0.002628985	0.645181249 Hartree
180	RY*(1)O18	12494	0.001211001	1.259590545 Hartree
181	RY*(2)O18	12495	0.000548684	1.022412521 Hartree
182	RY*(3)O18	12496	0.000236343	2.353930387 Hartree
183	RY*(4)O18	12497	0.000120681	1.644427994 Hartree
184	RY*(5)O18	12498	0.000081049	1.963889303 Hartree
185	RY*(6)O18	12499	0.000048411	2.354919365 Hartree
186	RY*(7)O18	12500	0.000024821	1.823134391 Hartree
187	RY*(8)O18	12501	0.000003323	1.873015521 Hartree
188	RY*(9)O18	12502	0.000007647	2.813713980 Hartree
189	RY*(10)O18	12503	0.000006011	2.044351510 Hartree
190	RY*(1)C19	12504	0.012549732	0.826473826 Hartree
191	RY*(2)C19	12505	0.008294760	1.352404440 Hartree
192	RY*(3)C19	12506	0.002690303	2.097371387 Hartree
193	RY*(4)C19	12507	0.002362367	2.020702498 Hartree
194	RY*(5)C19	12508	0.001236226	1.874664845 Hartree
195	RY*(6)C19	12509	0.000772744	1.750952914 Hartree
196	RY*(7)C19	12510	0.000246920	1.957924137 Hartree
197	RY*(8)C19	12511	0.000150223	3.294390164 Hartree
198	RY*(9)C19	12512	0.000112611	0.871378714 Hartree
199	RY*(10)C19	12513	0.000021218	2.596231384 Hartree
200	RY*(1)O20	12514	0.003322808	1.843257677 Hartree
201	RY*(2)O20	12515	0.002241874	1.289131964 Hartree
202	RY*(3)O20	12516	0.001677402	1.093784136 Hartree
203	RY*(4)O20	12517	0.000602876	1.625246684 Hartree
204	RY*(5)O20	12518	0.000102240	1.969136361 Hartree
205	RY*(6)O20	12519	0.000034679	2.308596876 Hartree
206	RY*(7)O20	12520	0.000025350	3.868519983 Hartree
207	RY*(8)O20	12521	0.000029575	2.388174138 Hartree
208	RY*(9)O20	12522	0.000016213	1.883475391 Hartree
209	RY*(10)O20	12523	0.000004628	2.038574821 Hartree
210	RY*(1)C21	12524	0.002202507	0.863974726 Hartree
211	RY*(2)C21	12525	0.001808987	1.401893507 Hartree
212	RY*(3)C21	12526	0.001439746	1.257603165 Hartree
213	RY*(4)C21	12527	0.001059077	1.510970009 Hartree
214	RY*(5)C21	12528	0.000953796	1.896148594 Hartree
215	RY*(6)C21	12529	0.000414666	1.759291315 Hartree
216	RY*(7)C21	12530	0.000237426	2.109071916 Hartree
217	RY*(8)C21	12531	0.000074065	1.919251396 Hartree
218	RY*(9)C21	12532	0.000034676	1.520094572 Hartree
219	RY*(10)C21	12533	0.000007806	4.052665810 Hartree
220	RY*(1)C22	12534	0.002150368	0.753891379 Hartree
221	RY*(2)C22	12535	0.001383465	0.902363902 Hartree
222	RY*(3)C22	12536	0.000415247	0.721860260 Hartree
223	RY*(4)C22	12537	0.000121578	1.585517011 Hartree
224	RY*(5)C22	12538	0.000043422	1.808147490 Hartree
225	RY*(6)C22	12539	0.000034853	1.761051559 Hartree
226	RY*(7)C22	12540	0.000012174	1.959084250 Hartree
227	RY*(8)C22	12541	0.000005460	4.144603400 Hartree
228	RY*(9)C22	12542	0.000000302	1.884365845 Hartree
229	RY*(10)C22	12543	0.000000570	1.987358399 Hartree
230	RY*(1)H23	12544	0.000853063	0.635248860 Hartree
231	RY*(1)H24	12545	0.001373435	0.642755151 Hartree
232	RY*(1)H25	12546	0.001373435	0.642755151 Hartree
233	RY*(1)H26	12547	0.002510113	0.687732520 Hartree
234	RY*(1)H27	12548	0.002510113	0.687732520 Hartree
235	RY*(1)O28	12549	0.008889305	1.742793024 Hartree
236	RY*(2)O28	12550	0.001965960	1.280962214 Hartree
237	RY*(3)O28	12551	0.000827349	1.841965118 Hartree
238	RY*(4)O28	12552	0.000639675	1.080219424 Hartree
239	RY*(5)O28	12553	0.000192122	2.230345089 Hartree
240	RY*(6)O28	12554	0.000113529	2.571174006 Hartree
241	RY*(7)O28	12555	0.000077520	1.862327658 Hartree
242	RY*(8)O28	12556	0.000030568	1.825714908 Hartree
243	RY*(9)O28	12557	0.000016907	3.591752158 Hartree
244	RY*(10)O28	12558	0.000026266	2.057701701 Hartree
245	RY*(1)H29	12559	0.001290559	0.766705545 Hartree
246	RY*(1)H30	12560	0.000892667	0.542708564 Hartree
247	RY*(1)H31	12561	0.000750407	0.649708670 Hartree
248	RY*(1)H32	12562	0.000809517	0.632299585 Hartree
249	RY*(1)H33	12563	0.000809517	0.632299585 Hartree
250	BD*(1)C1-C2		0.013567276	0.370692631 Hartree
251	BD*(1)C1-H31		0.003528985	0.446492872 Hartree
252	BD*(1)C1-H32		0.006179971	0.442860109 Hartree
253	BD*(1)C1-H33		0.006179971	0.442860109 Hartree
254	BD*(1)C2-C3		0.020942538	0.523739684 Hartree
255	BD*(1)C2-C7		0.018559514	0.530575901 Hartree
256	BD*(2)C2-C7		0.298594833	0.015186825 Hartree
257	BD*(1)C3-C4		0.014291450	0.531585182 Hartree
258	BD*(2)C3-C4		0.296981657	0.007728291 Hartree
259	BD*(1)C3-H30		0.011333856	0.448266771 Hartree
260	BD*(1)C4-C5		0.021111981	0.526407662 Hartree
261	BD*(1)C4-H29		0.036475236	0.483199546 Hartree
262	BD*(1)C5-C6		0.026847995	0.533542245 Hartree
263	BD*(2)C5-C6		0.422296817	0.005946573 Hartree
264	BD*(1)C5-C19		0.061736347	0.367974627 Hartree
265	BD*(1)C6-C7		0.016478323	0.525261081 Hartree
266	BD*(1)C6-C9		0.053171634	0.368390688 Hartree
267	BD*(1)C7-H8		0.012796781	0.462120578 Hartree
268	BD*(1)C9-O10		0.132235686	0.215667583 Hartree
269	BD*(1)C9-O18		0.014239647	0.496728350 Hartree
270	BD*(2)C9-O18		0.241564533	-0.010116476 Hartree
271	BD*(1)O10-C11		0.076324890	0.232098755 Hartree
272	BD*(1)C11-C12		0.009733833	0.391062708 Hartree
273	BD*(1)C11-H16		0.017608471	0.482582484 Hartree
274	BD*(1)C11-H17		0.017608471	0.482582484 Hartree
275	BD*(1)C12-H13		0.003552753	0.471218428 Hartree
276	BD*(1)C12-H14		0.007960782	0.478371693 Hartree
277	BD*(1)C12-H15		0.007960782	0.478371693 Hartree
278	BD*(1)C19-O20		0.180861927	0.217738139 Hartree
279	BD*(1)C19-O28		0.036547057	0.505172701 Hartree
280	BD*(2)C19-O28		0.254789862	-0.012525364 Hartree
281	BD*(1)O20-C21		0.049077800	0.211909876 Hartree
282	BD*(1)C21-C22		0.016252176	0.374491767 Hartree
283	BD*(1)C21-H26		0.021235754	0.427190429 Hartree
284	BD*(1)C21-H27		0.021235754	0.427190429 Hartree
285	BD*(1)C22-H23		0.004725964	0.448442273 Hartree
286	BD*(1)C22-H24		0.006607640	0.458668533 Hartree
287	BD*(1)C22-H25		0.006607640	0.458668533 Hartree

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AN AIRPLANE IS A COLLECTION OF SPARE PARTS FLYING IN CLOSE FORMATION.

WebMO Job Summary

610710: C13H16O4, Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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