WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₈H₁₀O₄
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-611.705478312 Hartree
Dipole Moment	4.7494 Debye
Server	default (2773609)
CPU time	156.3 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	1.7640799	0.05884337157
b	0.3650123	0.01217549976
c	0.3357495	0.01119939782

Molecular Orbitals

Display Range		- / 200
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.21261 Hartree
2	-	2	-19.20545 Hartree
3	-	2	-19.16057 Hartree
4	-	2	-19.15020 Hartree
5	-	2	-10.35423 Hartree
6	-	2	-10.34845 Hartree
7	-	2	-10.26232 Hartree
8	-	2	-10.25935 Hartree
9	-	2	-10.23654 Hartree
10	-	2	-10.23423 Hartree
11	-	2	-10.19793 Hartree
12	-	2	-10.19444 Hartree
13	-	2	-1.12297 Hartree
14	-	2	-1.11347 Hartree
15	-	2	-1.03784 Hartree
16	-	2	-1.03339 Hartree
17	-	2	-0.81317 Hartree
18	-	2	-0.78615 Hartree
19	-	2	-0.78160 Hartree
20	-	2	-0.70732 Hartree
21	-	2	-0.67490 Hartree
22	-	2	-0.64920 Hartree
23	-	2	-0.60611 Hartree
24	-	2	-0.55899 Hartree
25	-	2	-0.55238 Hartree
26	-	2	-0.49882 Hartree
27	-	2	-0.49663 Hartree
28	-	2	-0.47959 Hartree
29	-	2	-0.47653 Hartree
30	-	2	-0.46477 Hartree
31	-	2	-0.44625 Hartree
32	-	2	-0.42295 Hartree
33	-	2	-0.42139 Hartree
34	-	2	-0.40506 Hartree
35	-	2	-0.40291 Hartree
36	-	2	-0.39218 Hartree
37	-	2	-0.38938 Hartree
38	-	2	-0.35915 Hartree
39	-	2	-0.35635 Hartree
40	-	2	-0.32917 Hartree
41	-	2	-0.32260 Hartree
42	-	2	-0.31802 Hartree
43	-	2	-0.30737 Hartree
44	-	2	-0.29229 Hartree
45	-	2	-0.28472 Hartree
46	-	0	-0.06045 Hartree
47	-	0	-0.05179 Hartree
48	-	0	0.08654 Hartree
49	-	0	0.08886 Hartree
50	-	0	0.09845 Hartree
51	-	0	0.10449 Hartree
52	-	0	0.11828 Hartree
53	-	0	0.12421 Hartree
54	-	0	0.13146 Hartree
55	-	0	0.13409 Hartree
56	-	0	0.14172 Hartree
57	-	0	0.14937 Hartree
58	-	0	0.15950 Hartree
59	-	0	0.16251 Hartree
60	-	0	0.16898 Hartree
61	-	0	0.17688 Hartree
62	-	0	0.19143 Hartree
63	-	0	0.21433 Hartree
64	-	0	0.21666 Hartree
65	-	0	0.24534 Hartree
66	-	0	0.27799 Hartree
67	-	0	0.32501 Hartree
68	-	0	0.39500 Hartree
69	-	0	0.40762 Hartree
70	-	0	0.46220 Hartree
71	-	0	0.47374 Hartree
72	-	0	0.47536 Hartree
73	-	0	0.49740 Hartree
74	-	0	0.50290 Hartree
75	-	0	0.51944 Hartree
76	-	0	0.52665 Hartree
77	-	0	0.53192 Hartree
78	-	0	0.53394 Hartree
79	-	0	0.54246 Hartree
80	-	0	0.56198 Hartree
81	-	0	0.58055 Hartree
82	-	0	0.60333 Hartree
83	-	0	0.61080 Hartree
84	-	0	0.63428 Hartree
85	-	0	0.64541 Hartree
86	-	0	0.65350 Hartree
87	-	0	0.65799 Hartree
88	-	0	0.67775 Hartree
89	-	0	0.71282 Hartree
90	-	0	0.73775 Hartree
91	-	0	0.76729 Hartree
92	-	0	0.78656 Hartree
93	-	0	0.81669 Hartree
94	-	0	0.82749 Hartree
95	-	0	0.83616 Hartree
96	-	0	0.83976 Hartree
97	-	0	0.86001 Hartree
98	-	0	0.86659 Hartree
99	-	0	0.87556 Hartree
100	-	0	0.87925 Hartree
101	-	0	0.88256 Hartree
102	-	0	0.90179 Hartree
103	-	0	0.90437 Hartree
104	-	0	0.90743 Hartree
105	-	0	0.93437 Hartree
106	-	0	0.94113 Hartree
107	-	0	0.95069 Hartree
108	-	0	0.97018 Hartree
109	-	0	0.98707 Hartree
110	-	0	1.00095 Hartree
111	-	0	1.00703 Hartree
112	-	0	1.03671 Hartree
113	-	0	1.05591 Hartree
114	-	0	1.07729 Hartree
115	-	0	1.09374 Hartree
116	-	0	1.10944 Hartree
117	-	0	1.12014 Hartree
118	-	0	1.14058 Hartree
119	-	0	1.16205 Hartree
120	-	0	1.32455 Hartree
121	-	0	1.34029 Hartree
122	-	0	1.34873 Hartree
123	-	0	1.37357 Hartree
124	-	0	1.38760 Hartree
125	-	0	1.41113 Hartree
126	-	0	1.45114 Hartree
127	-	0	1.46234 Hartree
128	-	0	1.47050 Hartree
129	-	0	1.51668 Hartree
130	-	0	1.52636 Hartree
131	-	0	1.53844 Hartree
132	-	0	1.55399 Hartree
133	-	0	1.63306 Hartree
134	-	0	1.65289 Hartree
135	-	0	1.67345 Hartree
136	-	0	1.69189 Hartree
137	-	0	1.70181 Hartree
138	-	0	1.71833 Hartree
139	-	0	1.75327 Hartree
140	-	0	1.76894 Hartree
141	-	0	1.78568 Hartree
142	-	0	1.81685 Hartree
143	-	0	1.83531 Hartree
144	-	0	1.85169 Hartree
145	-	0	1.86965 Hartree
146	-	0	1.87681 Hartree
147	-	0	1.89428 Hartree
148	-	0	1.89780 Hartree
149	-	0	1.90742 Hartree
150	-	0	1.93451 Hartree
151	-	0	1.94884 Hartree
152	-	0	1.95240 Hartree
153	-	0	1.97348 Hartree
154	-	0	1.99218 Hartree
155	-	0	2.02425 Hartree
156	-	0	2.03519 Hartree
157	-	0	2.06412 Hartree
158	-	0	2.11014 Hartree
159	-	0	2.14981 Hartree
160	-	0	2.16013 Hartree
161	-	0	2.18521 Hartree
162	-	0	2.19282 Hartree
163	-	0	2.21609 Hartree
164	-	0	2.25429 Hartree
165	-	0	2.28019 Hartree
166	-	0	2.31469 Hartree
167	-	0	2.32717 Hartree
168	-	0	2.34351 Hartree
169	-	0	2.37411 Hartree
170	-	0	2.39862 Hartree
171	-	0	2.49090 Hartree
172	-	0	2.50859 Hartree
173	-	0	2.56224 Hartree
174	-	0	2.57455 Hartree
175	-	0	2.61907 Hartree
176	-	0	2.63471 Hartree
177	-	0	2.68417 Hartree
178	-	0	2.69728 Hartree
179	-	0	2.72419 Hartree
180	-	0	2.78742 Hartree
181	-	0	2.80527 Hartree
182	-	0	2.90029 Hartree
183	-	0	2.94354 Hartree
184	-	0	2.99603 Hartree
185	-	0	3.12168 Hartree
186	-	0	3.15330 Hartree
187	-	0	3.17283 Hartree
188	-	0	3.53367 Hartree
189	-	0	3.93313 Hartree
190	-	0	3.98096 Hartree
191	-	0	4.04841 Hartree
192	-	0	4.11603 Hartree
193	-	0	4.16040 Hartree
194	-	0	4.21634 Hartree
195	-	0	4.30987 Hartree
196	-	0	4.35037 Hartree
197	-	0	4.41221 Hartree
198	-	0	4.44695 Hartree
199	-	0	4.61100 Hartree
200	-	0	4.93865 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.11801
2	C	-0.70852
3	H	0.24190
4	H	0.23839
5	H	0.24356
6	O	-0.52578
7	C	0.76535
8	C	-0.08037
9	C	-0.03401
10	C	0.75597
11	O	-0.52797
12	C	-0.11857
13	C	-0.70933
14	H	0.24225
15	H	0.24688
16	H	0.23907
17	H	0.23250
18	H	0.23373
19	O	-0.55632
20	O	-0.52284
21	H	0.23849
22	H	0.22365

Natural Atomic Orbitals

Display Range		- / 200
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999247833	-10.145249870 Hartree
2	C1 Val(2S)	1.039315487	-0.276716682 Hartree
3	C1 Ryd(3S)	0.001545796	1.245587082 Hartree
4	C1 Ryd(4S)	0.000042198	4.255585010 Hartree
5	C1 Val(2p)	1.240085208	-0.116167005 Hartree
6	C1 Ryd(3p)	0.003932655	0.776101215 Hartree
7	C1 Val(2p)	0.729182529	-0.084532103 Hartree
8	C1 Ryd(3p)	0.003039752	0.586278146 Hartree
9	C1 Val(2p)	1.094444582	-0.105004765 Hartree
10	C1 Ryd(3p)	0.000814450	0.594012168 Hartree
11	C1 Ryd(3d)	0.000850596	1.927059338 Hartree
12	C1 Ryd(3d)	0.001478333	2.177567074 Hartree
13	C1 Ryd(3d)	0.001419471	2.169128918 Hartree
14	C1 Ryd(3d)	0.001879271	2.206702060 Hartree
15	C1 Ryd(3d)	0.000731273	1.937693433 Hartree
16	C2 Cor(1S)	1.999443969	-10.069775865 Hartree
17	C2 Val(2S)	1.116902491	-0.284787132 Hartree
18	C2 Ryd(3S)	0.000469159	1.214472944 Hartree
19	C2 Ryd(4S)	0.000013252	4.212434648 Hartree
20	C2 Val(2p)	1.253878687	-0.101526473 Hartree
21	C2 Ryd(3p)	0.001533228	0.621241394 Hartree
22	C2 Val(2p)	1.176741904	-0.101109781 Hartree
23	C2 Ryd(3p)	0.001443657	0.593896955 Hartree
24	C2 Val(2p)	1.153948518	-0.098388314 Hartree
25	C2 Ryd(3p)	0.000950572	0.563180512 Hartree
26	C2 Ryd(3d)	0.000146753	1.840075636 Hartree
27	C2 Ryd(3d)	0.001138232	2.166959567 Hartree
28	C2 Ryd(3d)	0.000682686	2.143764270 Hartree
29	C2 Ryd(3d)	0.000981678	2.172942116 Hartree
30	C2 Ryd(3d)	0.000250035	1.866033197 Hartree
31	H3 Val(1S)	0.757234315	0.066496105 Hartree
32	H3 Ryd(2S)	0.000866622	0.630068459 Hartree
33	H4 Val(1S)	0.760628761	0.072973266 Hartree
34	H4 Ryd(2S)	0.000982371	0.657701031 Hartree
35	H5 Val(1S)	0.755180051	0.078054117 Hartree
36	H5 Ryd(2S)	0.001259432	0.633079426 Hartree
37	O6 Cor(1S)	1.999740568	-19.002885127 Hartree
38	O6 Val(2S)	1.613840130	-0.890873979 Hartree
39	O6 Ryd(3S)	0.001562055	1.732970311 Hartree
40	O6 Ryd(4S)	0.000063011	3.865378147 Hartree
41	O6 Val(2p)	1.704288146	-0.348287401 Hartree
42	O6 Ryd(3p)	0.001866198	1.179640990 Hartree
43	O6 Val(2p)	1.449306637	-0.323412226 Hartree
44	O6 Ryd(3p)	0.001110478	1.429244440 Hartree
45	O6 Val(2p)	1.746429345	-0.327918005 Hartree
46	O6 Ryd(3p)	0.001798992	1.113158199 Hartree
47	O6 Ryd(3d)	0.001402659	2.474720175 Hartree
48	O6 Ryd(3d)	0.001949980	1.954664387 Hartree
49	O6 Ryd(3d)	0.000394101	2.126233736 Hartree
50	O6 Ryd(3d)	0.001325248	2.344933157 Hartree
51	O6 Ryd(3d)	0.000701825	2.167631295 Hartree
52	C7 Cor(1S)	1.999249269	-10.230953700 Hartree
53	C7 Val(2S)	0.761743972	-0.152408610 Hartree
54	C7 Ryd(3S)	0.005448834	1.825958731 Hartree
55	C7 Ryd(4S)	0.000380400	2.561177126 Hartree
56	C7 Val(2p)	0.858425184	-0.039926800 Hartree
57	C7 Ryd(3p)	0.007898688	0.723083500 Hartree
58	C7 Val(2p)	0.763375184	-0.016989303 Hartree
59	C7 Ryd(3p)	0.011740915	0.741373072 Hartree
60	C7 Val(2p)	0.813019711	-0.126898890 Hartree
61	C7 Ryd(3p)	0.002713932	0.609006569 Hartree
62	C7 Ryd(3d)	0.003898451	2.517664197 Hartree
63	C7 Ryd(3d)	0.001574532	2.027110888 Hartree
64	C7 Ryd(3d)	0.001867366	2.376472127 Hartree
65	C7 Ryd(3d)	0.002224722	2.535533552 Hartree
66	C7 Ryd(3d)	0.001087025	2.338640135 Hartree
67	C8 Cor(1S)	1.998400267	-10.087509366 Hartree
68	C8 Val(2S)	0.938811347	-0.155683663 Hartree
69	C8 Ryd(3S)	0.004078330	1.477462523 Hartree
70	C8 Ryd(4S)	0.000217129	3.566603876 Hartree
71	C8 Val(2p)	1.143959549	-0.038057664 Hartree
72	C8 Ryd(3p)	0.002989178	1.633053688 Hartree
73	C8 Val(2p)	0.950356545	-0.100509282 Hartree
74	C8 Ryd(3p)	0.001978970	0.818916526 Hartree
75	C8 Val(2p)	1.036619892	-0.114530029 Hartree
76	C8 Ryd(3p)	0.000652649	0.709500499 Hartree
77	C8 Ryd(3d)	0.000681746	2.415376799 Hartree
78	C8 Ryd(3d)	0.000575104	2.167180868 Hartree
79	C8 Ryd(3d)	0.000126848	1.777206981 Hartree
80	C8 Ryd(3d)	0.000719068	2.610874907 Hartree
81	C8 Ryd(3d)	0.000206084	2.070794635 Hartree
82	C9 Cor(1S)	1.998370920	-10.086636726 Hartree
83	C9 Val(2S)	0.923350396	-0.145235123 Hartree
84	C9 Ryd(3S)	0.003536360	1.464723544 Hartree
85	C9 Ryd(4S)	0.000198303	3.362813855 Hartree
86	C9 Val(2p)	1.135281456	-0.031180053 Hartree
87	C9 Ryd(3p)	0.002773220	1.704442612 Hartree
88	C9 Val(2p)	1.031345250	-0.108598374 Hartree
89	C9 Ryd(3p)	0.000958910	0.733450973 Hartree
90	C9 Val(2p)	0.932452316	-0.102116883 Hartree
91	C9 Ryd(3p)	0.003489308	0.733136015 Hartree
92	C9 Ryd(3d)	0.000596464	2.285012488 Hartree
93	C9 Ryd(3d)	0.000723625	2.274309859 Hartree
94	C9 Ryd(3d)	0.000095426	1.751926952 Hartree
95	C9 Ryd(3d)	0.000537984	2.610719027 Hartree
96	C9 Ryd(3d)	0.000298367	2.097665297 Hartree
97	C10 Cor(1S)	1.999299165	-10.236099189 Hartree
98	C10 Val(2S)	0.763129946	-0.162373596 Hartree
99	C10 Ryd(3S)	0.003721144	1.899649750 Hartree
100	C10 Ryd(4S)	0.000359989	2.432717327 Hartree
101	C10 Val(2p)	0.900380720	-0.066674086 Hartree
102	C10 Ryd(3p)	0.005449095	0.904876496 Hartree
103	C10 Val(2p)	0.814109525	-0.140213059 Hartree
104	C10 Ryd(3p)	0.001627827	0.613180818 Hartree
105	C10 Val(2p)	0.727409240	-0.004129332 Hartree
106	C10 Ryd(3p)	0.017963707	0.735854413 Hartree
107	C10 Ryd(3d)	0.000889308	2.090377704 Hartree
108	C10 Ryd(3d)	0.003124297	2.488644884 Hartree
109	C10 Ryd(3d)	0.002811706	2.284156510 Hartree
110	C10 Ryd(3d)	0.001049259	2.302324727 Hartree
111	C10 Ryd(3d)	0.002701985	2.622212454 Hartree
112	O11 Cor(1S)	1.999752957	-19.006427483 Hartree
113	O11 Val(2S)	1.624221836	-0.903624202 Hartree
114	O11 Ryd(3S)	0.001646416	1.672617318 Hartree
115	O11 Ryd(4S)	0.000071945	3.802021309 Hartree
116	O11 Val(2p)	1.482348057	-0.331856042 Hartree
117	O11 Ryd(3p)	0.001035013	1.345546908 Hartree
118	O11 Val(2p)	1.728414244	-0.335286070 Hartree
119	O11 Ryd(3p)	0.001624411	1.069362350 Hartree
120	O11 Val(2p)	1.681695594	-0.355851478 Hartree
121	O11 Ryd(3p)	0.001609294	1.163284256 Hartree
122	O11 Ryd(3d)	0.000394630	2.073659881 Hartree
123	O11 Ryd(3d)	0.001455615	2.324666037 Hartree
124	O11 Ryd(3d)	0.001736534	2.061434203 Hartree
125	O11 Ryd(3d)	0.000569013	2.228473674 Hartree
126	O11 Ryd(3d)	0.001399110	2.384465239 Hartree
127	C12 Cor(1S)	1.999261257	-10.142790990 Hartree
128	C12 Val(2S)	1.042835441	-0.274992152 Hartree
129	C12 Ryd(3S)	0.001419588	1.265973393 Hartree
130	C12 Ryd(4S)	0.000043492	4.252159593 Hartree
131	C12 Val(2p)	0.704320656	-0.080473404 Hartree
132	C12 Ryd(3p)	0.003134761	0.583074101 Hartree
133	C12 Val(2p)	1.107088142	-0.103589438 Hartree
134	C12 Ryd(3p)	0.001072924	0.599981316 Hartree
135	C12 Val(2p)	1.248429189	-0.112773161 Hartree
136	C12 Ryd(3p)	0.004782188	0.783929578 Hartree
137	C12 Ryd(3d)	0.001264015	2.143978226 Hartree
138	C12 Ryd(3d)	0.000776627	1.944426338 Hartree
139	C12 Ryd(3d)	0.001411585	2.168656956 Hartree
140	C12 Ryd(3d)	0.001669550	2.083689937 Hartree
141	C12 Ryd(3d)	0.001065394	2.122661638 Hartree
142	C13 Cor(1S)	1.999446226	-10.066389135 Hartree
143	C13 Val(2S)	1.116642672	-0.281076281 Hartree
144	C13 Ryd(3S)	0.000461095	1.219416875 Hartree
145	C13 Ryd(4S)	0.000013413	4.217178777 Hartree
146	C13 Val(2p)	1.183747813	-0.097971633 Hartree
147	C13 Ryd(3p)	0.001246749	0.609382632 Hartree
148	C13 Val(2p)	1.146264291	-0.094794723 Hartree
149	C13 Ryd(3p)	0.001012824	0.560207653 Hartree
150	C13 Val(2p)	1.255788722	-0.097214047 Hartree
151	C13 Ryd(3p)	0.001517810	0.628516156 Hartree
152	C13 Ryd(3d)	0.000608044	2.115235232 Hartree
153	C13 Ryd(3d)	0.000144102	1.845399415 Hartree
154	C13 Ryd(3d)	0.001093282	2.155876944 Hartree
155	C13 Ryd(3d)	0.000589065	2.002081901 Hartree
156	C13 Ryd(3d)	0.000752078	2.092314912 Hartree
157	H14 Val(1S)	0.756988493	0.069551623 Hartree
158	H14 Ryd(2S)	0.000763925	0.633231557 Hartree
159	H15 Val(1S)	0.751952733	0.085811632 Hartree
160	H15 Ryd(2S)	0.001168947	0.659228442 Hartree
161	H16 Val(1S)	0.759692109	0.077537830 Hartree
162	H16 Ryd(2S)	0.001239004	0.635112148 Hartree
163	H17 Val(1S)	0.766383052	0.071414472 Hartree
164	H17 Ryd(2S)	0.001121947	0.590714781 Hartree
165	H18 Val(1S)	0.764047794	0.071256433 Hartree
166	H18 Ryd(2S)	0.002222759	0.646740194 Hartree
167	O19 Cor(1S)	1.999796173	-18.897395314 Hartree
168	O19 Val(2S)	1.704968641	-0.906278596 Hartree
169	O19 Ryd(3S)	0.000655978	1.905024014 Hartree
170	O19 Ryd(4S)	0.000046800	3.570741181 Hartree
171	O19 Val(2p)	1.749352457	-0.278955887 Hartree
172	O19 Ryd(3p)	0.001277330	1.179847408 Hartree
173	O19 Val(2p)	1.475950539	-0.263032761 Hartree
174	O19 Ryd(3p)	0.000834983	1.037192455 Hartree
175	O19 Val(2p)	1.606664010	-0.312576387 Hartree
176	O19 Ryd(3p)	0.000635221	1.271418688 Hartree
177	O19 Ryd(3d)	0.000849189	1.814707825 Hartree
178	O19 Ryd(3d)	0.004840418	2.197152298 Hartree
179	O19 Ryd(3d)	0.004169411	1.877870573 Hartree
180	O19 Ryd(3d)	0.000771145	1.865190643 Hartree
181	O19 Ryd(3d)	0.005502861	2.292993953 Hartree
182	O20 Cor(1S)	1.999801296	-18.886613207 Hartree
183	O20 Val(2S)	1.704020929	-0.894219853 Hartree
184	O20 Ryd(3S)	0.001089874	1.894895481 Hartree
185	O20 Ryd(4S)	0.000043053	3.655031546 Hartree
186	O20 Val(2p)	1.803227552	-0.259202252 Hartree
187	O20 Ryd(3p)	0.001608327	1.161188138 Hartree
188	O20 Val(2p)	1.561927787	-0.299972179 Hartree
189	O20 Ryd(3p)	0.000530578	1.226242842 Hartree
190	O20 Val(2p)	1.433453624	-0.255368117 Hartree
191	O20 Ryd(3p)	0.000804979	1.051722876 Hartree
192	O20 Ryd(3d)	0.004510792	2.019775228 Hartree
193	O20 Ryd(3d)	0.000811475	1.832361183 Hartree
194	O20 Ryd(3d)	0.004535829	2.075919960 Hartree
195	O20 Ryd(3d)	0.004400869	2.224918980 Hartree
196	O20 Ryd(3d)	0.002077954	1.925668247 Hartree
197	H21 Val(1S)	0.760202529	0.074034501 Hartree
198	H21 Ryd(2S)	0.001304942	0.590251511 Hartree
199	H22 Val(1S)	0.774560997	0.056097002 Hartree
200	H22 Ryd(2S)	0.001791754	0.676474707 Hartree

Natural Hybrid Orbitals

Display Range		- / 200
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(29.87%)p2.35(70.09%)d0.00(0.04%)	1.008561481	-0.134980114 Hartree
2	BD(1)C2(C1) 2s(27.34%)p2.66(72.62%)d0.00(0.04%)	0.998606578	-0.126601901 Hartree
3	BD(1)C1(O6) 1s(18.72%)p4.33(81.01%)d0.01(0.27%)	0.631328839	-0.091754321 Hartree
4	BD(1)O6(C1) 6s(29.81%)p2.35(70.13%)d0.00(0.06%)	1.389372645	-0.490224858 Hartree
5	BD(1)C1(H21) 1s(25.46%)p2.92(74.46%)d0.00(0.08%)	1.237418285	-0.159249946 Hartree
6	BD(1)H21(C1) 21s(100.00%)	0.760196622	0.075664125 Hartree
7	BD(1)C1(H22) 1s(26.03%)p2.84(73.90%)d0.00(0.08%)	1.232868419	-0.167596743 Hartree
8	BD(1)H22(C1) 22s(100.00%)	0.774546058	0.058643594 Hartree
9	BD(1)C2(H3) 2s(23.92%)p3.18(76.01%)d0.00(0.06%)	1.229810638	-0.146757767 Hartree
10	BD(1)H3(C2) 3s(100.00%)	0.757234191	0.066730172 Hartree
11	BD(1)C2(H4) 2s(24.35%)p3.10(75.59%)d0.00(0.06%)	1.235768444	-0.147302245 Hartree
12	BD(1)H4(C2) 4s(100.00%)	0.760627948	0.073574007 Hartree
13	BD(1)C2(H5) 2s(24.41%)p3.09(75.53%)d0.00(0.06%)	1.241125886	-0.147245474 Hartree
14	BD(1)H5(C2) 5s(100.00%)	0.755178586	0.078867787 Hartree
15	BD(1)O6(C7) 6s(32.51%)p2.07(67.43%)d0.00(0.06%)	1.391395446	-0.509310656 Hartree
16	BD(1)C7(O6) 7s(29.25%)p2.41(70.50%)d0.01(0.25%)	0.706028381	-0.057587450 Hartree
17	BD(1)C7(C8) 7s(35.94%)p1.78(63.98%)d0.00(0.08%)	0.967863836	-0.115881726 Hartree
18	BD(1)C8(C7) 8s(46.74%)p1.14(53.23%)d0.00(0.04%)	1.094766886	-0.200376568 Hartree
19	BD(1)C7(O20) 7s(34.60%)p1.89(65.31%)d0.00(0.09%)	0.710014760	0.019530978 Hartree
20	BD(1)O20(C7) 20s(40.64%)p1.45(58.98%)d0.01(0.38%)	1.302211444	-0.498009899 Hartree
21	BD(2)C7(O20) 7s(0.00%)p1.00(99.83%)d0.00(0.17%)	0.818232409	-0.141773614 Hartree
22	BD(2)O20(C7) 20s(0.00%)p1.00(99.66%)d0.00(0.34%)	1.420137343	-0.249689854 Hartree
23	BD(1)C8(C9) 8s(53.14%)p0.88(46.82%)d0.00(0.04%)	1.001858238	0.026760487 Hartree
24	BD(1)C9(C8) 9s(53.28%)p0.88(46.68%)d0.00(0.04%)	1.001090571	0.028084871 Hartree
25	BD(2)C8(C9) 8s(0.03%)p99.99(99.92%)d1.43(0.05%)	1.014726515	-0.111533111 Hartree
26	BD(2)C9(C8) 9s(0.03%)p99.99(99.91%)d1.90(0.06%)	0.953910340	-0.103096061 Hartree
27	BD(3)C8(C9) 8s(0.02%)p99.99(99.93%)d2.89(0.05%)	0.962010588	-0.107108963 Hartree
28	BD(3)C9(C8) 9s(0.01%)p1.00(99.95%)d0.00(0.04%)	1.000899813	-0.109143078 Hartree
29	BD(1)C9(C10) 9s(46.60%)p1.14(53.36%)d0.00(0.04%)	1.069287481	-0.188100179 Hartree
30	BD(1)C10(C9) 10s(35.53%)p1.81(64.40%)d0.00(0.07%)	0.976240043	-0.119382190 Hartree
31	BD(1)C10(O11) 10s(29.42%)p2.39(70.34%)d0.01(0.25%)	0.707313717	-0.064367591 Hartree
32	BD(1)O11(C10) 11s(32.24%)p2.10(67.69%)d0.00(0.06%)	1.390282880	-0.514572637 Hartree
33	BD(1)C10(O19) 10s(35.00%)p1.85(64.90%)d0.00(0.10%)	0.711875267	-0.001130531 Hartree
34	BD(1)O19(C10) 19s(40.64%)p1.45(58.98%)d0.01(0.38%)	1.307315528	-0.511177480 Hartree
35	BD(2)C10(O19) 10s(0.01%)p1.00(99.82%)d0.00(0.17%)	0.814183220	-0.149475501 Hartree
36	BD(2)O19(C10) 19s(0.01%)p1.00(99.66%)d0.00(0.34%)	1.442614089	-0.263401331 Hartree
37	BD(1)O11(C12) 11s(28.44%)p2.51(71.50%)d0.00(0.07%)	1.395776723	-0.489518410 Hartree
38	BD(1)C12(O11) 12s(18.27%)p4.46(81.46%)d0.01(0.27%)	0.624520208	-0.090616840 Hartree
39	BD(1)C12(C13) 12s(30.05%)p2.33(69.90%)d0.00(0.04%)	1.009159676	-0.132389308 Hartree
40	BD(1)C13(C12) 13s(27.14%)p2.68(72.82%)d0.00(0.04%)	0.995577151	-0.122747178 Hartree
41	BD(1)C12(H17) 12s(25.41%)p2.93(74.51%)d0.00(0.08%)	1.231673160	-0.156648925 Hartree
42	BD(1)H17(C12) 17s(100.00%)	0.766378928	0.072764792 Hartree
43	BD(1)C12(H18) 12s(26.33%)p2.79(73.59%)d0.00(0.07%)	1.244030374	-0.163631335 Hartree
44	BD(1)H18(C12) 18s(100.00%)	0.764029177	0.074149087 Hartree
45	BD(1)C13(H14) 13s(23.88%)p3.19(76.06%)d0.00(0.06%)	1.229029601	-0.143170251 Hartree
46	BD(1)H14(C13) 14s(100.00%)	0.756988451	0.069687995 Hartree
47	BD(1)C13(H15) 13s(24.63%)p3.06(75.31%)d0.00(0.06%)	1.244742926	-0.143607640 Hartree
48	BD(1)H15(C13) 15s(100.00%)	0.751951151	0.086658843 Hartree
49	BD(1)C13(H16) 13s(24.37%)p3.10(75.57%)d0.00(0.06%)	1.236917900	-0.143650395 Hartree
50	BD(1)H16(C13) 16s(100.00%)	0.759690779	0.078308976 Hartree
51	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999244744	-10.145180620 Hartree
52	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999443660	-10.069602740 Hartree
53	CR(1)O6 s(100.00%)	1.999740597	-19.003553804 Hartree
54	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999250775	-10.231376551 Hartree
55	CR(1)C8 s(100.00%)p0.00(0.00%)	1.998406916	-10.088282962 Hartree
56	CR(1)C9 s(100.00%)	1.998373558	-10.087197238 Hartree
57	CR(1)C10 s(100.00%)	1.999297675	-10.236525993 Hartree
58	CR(1)O11 s(100.00%)	1.999752899	-19.007106340 Hartree
59	CR(1)C12 s(100.00%)p0.00(0.00%)	1.999259168	-10.142748515 Hartree
60	CR(1)C13 s(100.00%)p0.00(0.00%)	1.999445898	-10.066214364 Hartree
61	CR(1)O19 s(100.00%)p0.00(0.00%)	1.999794657	-18.898678487 Hartree
62	CR(1)O20 s(100.00%)p0.00(0.00%)	1.999799624	-18.887848243 Hartree
63	LP(1)O6 s(37.62%)p1.66(62.31%)d0.00(0.06%)	1.954722988	-0.557673463 Hartree
64	LP(2)O6 s(0.03%)p99.99(99.86%)d3.66(0.11%)	1.783917324	-0.329820078 Hartree
65	LP(1)O11 s(39.30%)p1.54(60.64%)d0.00(0.06%)	1.962093499	-0.582625829 Hartree
66	LP(2)O11 s(0.00%)p1.00(99.89%)d0.00(0.10%)	1.773739906	-0.336245504 Hartree
67	LP(1)O19 s(59.26%)p0.69(40.70%)d0.00(0.05%)	1.978263909	-0.709374115 Hartree
68	LP(2)O19 s(0.07%)p99.99(99.66%)d3.82(0.27%)	1.825249824	-0.275666744 Hartree
69	LP(1)O20 s(59.30%)p0.69(40.66%)d0.00(0.05%)	1.979689436	-0.697838631 Hartree
70	LP(2)O20 s(0.04%)p99.99(99.68%)d6.57(0.28%)	1.817415312	-0.261026935 Hartree
71	RY*(1)C1 s(0.87%)p99.99(92.26%)d7.92(6.87%)	0.002858187	0.813068789 Hartree
72	RY*(2)C1 s(2.37%)p29.15(69.19%)d11.98(28.43%)	0.002423678	1.132204127 Hartree
73	RY*(3)C1 s(29.39%)p0.03(0.77%)d2.38(69.84%)	0.001496652	1.782216622 Hartree
74	RY*(4)C1 s(1.46%)p49.33(71.81%)d18.36(26.74%)	0.000779395	1.056196423 Hartree
75	RY*(5)C1 s(4.74%)p2.42(11.49%)d17.67(83.77%)	0.000471338	1.734714398 Hartree
76	RY*(6)C1 s(3.58%)p5.21(18.66%)d21.73(77.76%)	0.000283043	1.922987145 Hartree
77	RY*(7)C1 s(43.59%)p0.15(6.70%)d1.14(49.70%)	0.000196355	1.692943156 Hartree
78	RY*(8)C1 s(16.17%)p1.64(26.57%)d3.54(57.26%)	0.000055004	1.585212458 Hartree
79	RY*(9)C1 s(96.14%)p0.02(1.81%)d0.02(2.05%)	0.000008078	4.136004521 Hartree
80	RY*(10)C1 s(1.62%)p0.79(1.28%)d59.97(97.10%)	0.000015934	1.991258124 Hartree
81	RY*(1)C2 s(0.06%)p99.99(85.24%)d99.99(14.70%)	0.001717488	0.854534969 Hartree
82	RY*(2)C2 s(1.12%)p81.32(90.87%)d7.17(8.01%)	0.001292125	0.768022055 Hartree
83	RY*(3)C2 s(24.69%)p3.02(74.56%)d0.03(0.75%)	0.000461750	0.711824897 Hartree
84	RY*(4)C2 s(41.44%)p0.57(23.42%)d0.85(35.14%)	0.000165145	1.428967350 Hartree
85	RY*(5)C2 s(30.77%)p0.21(6.52%)d2.04(62.72%)	0.000109237	1.866588336 Hartree
86	RY*(6)C2 s(0.48%)p5.20(2.50%)d99.99(97.02%)	0.000005396	1.834691076 Hartree
87	RY*(7)C2 s(3.56%)p3.88(13.79%)d23.25(82.66%)	0.000011209	1.866573739 Hartree
88	RY*(8)C2 s(0.60%)p2.13(1.28%)d99.99(98.12%)	0.000005094	2.054687059 Hartree
89	RY*(9)C2 s(0.09%)p3.26(0.31%)d99.99(99.60%)	0.000001541	2.028362885 Hartree
90	RY*(10)C2 s(97.19%)p0.02(1.76%)d0.01(1.05%)	0.000000630	3.962671433 Hartree
91	RY*(1)H3 s(100.00%)	0.000866745	0.629834393 Hartree
92	RY*(1)H4 s(100.00%)	0.000983184	0.657100291 Hartree
93	RY*(1)H5 s(100.00%)	0.001260896	0.632265757 Hartree
94	RY*(1)O6 s(24.57%)p2.81(69.09%)d0.26(6.33%)	0.002276717	1.140633668 Hartree
95	RY*(2)O6 s(3.36%)p27.14(91.10%)d1.65(5.54%)	0.001965755	1.123970745 Hartree
96	RY*(3)O6 s(64.50%)p0.50(32.25%)d0.05(3.25%)	0.001468794	1.755935671 Hartree
97	RY*(4)O6 s(3.33%)p22.51(74.91%)d6.54(21.77%)	0.000543058	1.859882501 Hartree
98	RY*(5)O6 s(0.08%)p44.57(3.74%)d99.99(96.18%)	0.000214644	1.967813830 Hartree
99	RY*(6)O6 s(37.39%)p0.08(2.95%)d1.60(59.66%)	0.000057447	2.835134065 Hartree
100	RY*(7)O6 s(23.69%)p0.93(21.93%)d2.30(54.38%)	0.000044040	2.537072302 Hartree
101	RY*(8)O6 s(36.91%)p0.08(2.84%)d1.63(60.25%)	0.000018729	2.987124544 Hartree
102	RY*(9)O6 s(4.31%)p0.15(0.67%)d22.06(95.03%)	0.000023086	1.965429860 Hartree
103	RY*(10)O6 s(1.89%)p0.42(0.80%)d51.47(97.31%)	0.000018099	2.212783772 Hartree
104	RY*(1)C7 s(19.38%)p4.14(80.26%)d0.02(0.36%)	0.013918812	0.790334177 Hartree
105	RY*(2)C7 s(0.52%)p99.99(63.11%)d69.81(36.37%)	0.008492539	1.418242429 Hartree
106	RY*(3)C7 s(0.97%)p0.35(0.34%)d99.99(98.69%)	0.003551445	2.161899942 Hartree
107	RY*(4)C7 s(39.87%)p0.65(25.96%)d0.86(34.17%)	0.002680871	1.906944430 Hartree
108	RY*(5)C7 s(10.34%)p1.60(16.50%)d7.07(73.16%)	0.002260547	2.127530800 Hartree
109	RY*(6)C7 s(0.80%)p51.94(41.42%)d72.46(57.78%)	0.001092595	1.420759444 Hartree
110	RY*(7)C7 s(31.03%)p0.37(11.49%)d1.85(57.49%)	0.000804689	2.432065774 Hartree
111	RY*(8)C7 s(11.02%)p4.72(52.05%)d3.35(36.93%)	0.000265686	1.419752154 Hartree
112	RY*(9)C7 s(81.39%)p0.11(9.13%)d0.12(9.48%)	0.000178196	2.206422332 Hartree
113	RY*(10)C7 s(4.89%)p0.03(0.13%)d19.42(94.98%)	0.000012643	2.331979474 Hartree
114	RY*(1)C8 s(77.49%)p0.28(21.90%)d0.01(0.61%)	0.003948388	1.709284119 Hartree
115	RY*(2)C8 s(0.59%)p99.99(98.11%)d2.19(1.30%)	0.002207701	0.822687591 Hartree
116	RY*(3)C8 s(18.21%)p4.00(72.80%)d0.49(8.99%)	0.001389870	1.452195364 Hartree
117	RY*(4)C8 s(0.10%)p99.99(53.91%)d99.99(45.99%)	0.000483551	1.349414650 Hartree
118	RY*(5)C8 s(11.96%)p0.43(5.17%)d6.93(82.87%)	0.000241185	2.306647832 Hartree
119	RY*(6)C8 s(14.86%)p2.46(36.54%)d3.27(48.60%)	0.000155630	1.811533945 Hartree
120	RY*(7)C8 s(75.68%)p0.11(8.40%)d0.21(15.92%)	0.000105128	3.223277449 Hartree
121	RY*(8)C8 s(0.10%)p19.08(1.88%)d99.99(98.02%)	0.000031301	1.776748965 Hartree
122	RY*(9)C8 s(0.64%)p1.17(0.74%)d99.99(98.62%)	0.000028213	2.919689387 Hartree
123	RY*(10)C8 s(0.44%)p1.50(0.66%)d99.99(98.90%)	0.000012598	1.859743113 Hartree
124	RY*(1)C9 s(67.00%)p0.49(32.51%)d0.01(0.48%)	0.004084850	1.549238562 Hartree
125	RY*(2)C9 s(5.40%)p17.38(93.93%)d0.12(0.67%)	0.003647377	0.963771024 Hartree
126	RY*(3)C9 s(24.21%)p2.91(70.40%)d0.22(5.39%)	0.001469597	1.482311037 Hartree
127	RY*(4)C9 s(1.43%)p49.70(71.18%)d19.13(27.39%)	0.000717330	1.106812567 Hartree
128	RY*(5)C9 s(2.54%)p0.85(2.15%)d37.55(95.32%)	0.000215247	2.313550736 Hartree
129	RY*(6)C9 s(48.84%)p0.20(9.54%)d0.85(41.62%)	0.000163868	2.600181669 Hartree
130	RY*(7)C9 s(38.29%)p0.42(16.07%)d1.19(45.64%)	0.000071293	2.630551635 Hartree
131	RY*(8)C9 s(0.28%)p2.67(0.74%)d99.99(98.99%)	0.000043441	1.758335229 Hartree
132	RY*(9)C9 s(2.68%)p0.43(1.15%)d35.87(96.17%)	0.000014965	2.627274455 Hartree
133	RY*(10)C9 s(9.41%)p0.26(2.43%)d9.36(88.15%)	0.000018574	1.971858236 Hartree
134	RY*(1)C10 s(5.50%)p17.03(93.76%)d0.13(0.73%)	0.017882749	0.754250331 Hartree
135	RY*(2)C10 s(7.14%)p5.75(41.08%)d7.25(51.78%)	0.006043771	1.732240341 Hartree
136	RY*(3)C10 s(0.09%)p5.97(0.57%)d99.99(99.34%)	0.003614132	2.195786668 Hartree
137	RY*(4)C10 s(16.66%)p1.14(18.98%)d3.86(64.36%)	0.002818507	2.046224388 Hartree
138	RY*(5)C10 s(59.87%)p0.57(34.01%)d0.10(6.13%)	0.001864207	2.304409142 Hartree
139	RY*(6)C10 s(4.94%)p8.64(42.68%)d10.61(52.38%)	0.001292847	1.523181702 Hartree
140	RY*(7)C10 s(9.34%)p1.75(16.35%)d7.96(74.31%)	0.000966595	1.999489080 Hartree
141	RY*(8)C10 s(3.98%)p12.60(50.13%)d11.53(45.89%)	0.000410144	1.327741619 Hartree
142	RY*(9)C10 s(88.70%)p0.03(2.92%)d0.09(8.38%)	0.000209739	2.122186976 Hartree
143	RY*(10)C10 s(3.82%)p0.02(0.06%)d25.14(96.11%)	0.000014298	2.329877381 Hartree
144	RY*(1)O11 s(47.19%)p0.99(46.64%)d0.13(6.17%)	0.002689494	1.178367446 Hartree
145	RY*(2)O11 s(2.28%)p39.78(90.74%)d3.06(6.98%)	0.001899389	1.082325476 Hartree
146	RY*(3)O11 s(32.41%)p1.46(47.40%)d0.62(20.19%)	0.000732577	1.860643968 Hartree
147	RY*(4)O11 s(22.40%)p3.31(74.12%)d0.16(3.47%)	0.000652197	1.589028094 Hartree
148	RY*(5)O11 s(0.03%)p99.99(5.43%)d99.99(94.54%)	0.000174075	1.963150249 Hartree
149	RY*(6)O11 s(2.22%)p3.34(7.40%)d40.76(90.38%)	0.000103045	2.378296178 Hartree
150	RY*(7)O11 s(0.73%)p20.72(15.15%)d99.99(84.12%)	0.000023693	2.215314860 Hartree
151	RY*(8)O11 s(0.04%)p55.30(2.08%)d99.99(97.89%)	0.000015229	1.960374242 Hartree
152	RY*(9)O11 s(92.55%)p0.07(6.83%)d0.01(0.62%)	0.000022558	3.780952194 Hartree
153	RY*(10)O11 s(0.17%)p25.83(4.47%)d99.99(95.35%)	0.000016502	2.114101912 Hartree
154	RY*(1)C12 s(3.10%)p28.84(89.47%)d2.39(7.42%)	0.003987938	1.016723887 Hartree
155	RY*(2)C12 s(5.98%)p13.92(83.20%)d1.81(10.82%)	0.002621268	0.758167790 Hartree
156	RY*(3)C12 s(20.38%)p0.34(7.02%)d3.56(72.59%)	0.001429114	1.748023586 Hartree
157	RY*(4)C12 s(4.79%)p15.89(76.13%)d3.98(19.08%)	0.000694088	0.916775039 Hartree
158	RY*(5)C12 s(0.39%)p17.39(6.77%)d99.99(92.84%)	0.000503552	1.969605956 Hartree
159	RY*(6)C12 s(1.24%)p5.99(7.45%)d73.40(91.31%)	0.000346222	2.011433208 Hartree
160	RY*(7)C12 s(6.71%)p2.50(16.81%)d11.39(76.48%)	0.000192148	1.989488168 Hartree
161	RY*(8)C12 s(60.24%)p0.13(7.74%)d0.53(32.02%)	0.000136571	1.592138660 Hartree
162	RY*(9)C12 s(13.55%)p0.12(1.65%)d6.26(84.80%)	0.000018513	2.206497307 Hartree
163	RY*(10)C12 s(83.54%)p0.05(4.28%)d0.15(12.17%)	0.000002810	3.711093251 Hartree
164	RY*(1)C13 s(0.06%)p99.99(83.74%)d99.99(16.20%)	0.001713239	0.882425288 Hartree
165	RY*(2)C13 s(2.88%)p30.57(88.13%)d3.12(8.99%)	0.001133820	0.803141476 Hartree
166	RY*(3)C13 s(13.72%)p6.27(86.09%)d0.01(0.19%)	0.000494872	0.634950542 Hartree
167	RY*(4)C13 s(75.49%)p0.22(16.91%)d0.10(7.60%)	0.000145199	1.327574122 Hartree
168	RY*(5)C13 s(7.63%)p0.89(6.76%)d11.23(85.61%)	0.000102315	1.952388570 Hartree
169	RY*(6)C13 s(0.07%)p14.24(1.06%)d99.99(98.87%)	0.000004992	2.051005189 Hartree
170	RY*(7)C13 s(0.21%)p9.91(2.06%)d99.99(97.73%)	0.000004795	1.845774081 Hartree
171	RY*(8)C13 s(1.78%)p7.69(13.68%)d47.52(84.55%)	0.000011479	1.891497438 Hartree
172	RY*(9)C13 s(98.11%)p0.01(1.35%)d0.01(0.55%)	0.000001508	3.987620202 Hartree
173	RY*(10)C13 s(0.03%)p15.49(0.48%)d99.99(99.49%)	0.000002491	2.051177599 Hartree
174	RY*(1)H14 s(100.00%)	0.000763967	0.633095184 Hartree
175	RY*(1)H15 s(100.00%)	0.001170529	0.658381231 Hartree
176	RY*(1)H16 s(100.00%)	0.001240334	0.634341002 Hartree
177	RY*(1)H17 s(100.00%)	0.001126071	0.589364462 Hartree
178	RY*(1)H18 s(100.00%)	0.002241376	0.643847540 Hartree
179	RY*(1)O19 s(3.36%)p27.81(93.54%)d0.92(3.09%)	0.001631090	1.315406076 Hartree
180	RY*(2)O19 s(0.05%)p99.99(98.46%)d28.94(1.49%)	0.000775329	1.047871823 Hartree
181	RY*(3)O19 s(76.70%)p0.02(1.75%)d0.28(21.54%)	0.000265960	2.271882449 Hartree
182	RY*(4)O19 s(2.28%)p25.89(58.99%)d17.00(38.73%)	0.000210056	1.482781634 Hartree
183	RY*(5)O19 s(8.70%)p2.35(20.47%)d8.14(70.83%)	0.000099644	1.714360758 Hartree
184	RY*(6)O19 s(9.38%)p0.16(1.48%)d9.51(89.14%)	0.000037686	1.875341333 Hartree
185	RY*(7)O19 s(50.56%)p0.11(5.70%)d0.87(43.74%)	0.000041924	2.149874481 Hartree
186	RY*(8)O19 s(0.37%)p2.69(1.00%)d99.99(98.63%)	0.000000929	1.846174885 Hartree
187	RY*(9)O19 s(35.26%)p0.05(1.86%)d1.78(62.88%)	0.000005012	2.602525358 Hartree
188	RY*(10)O19 s(13.37%)p1.33(17.75%)d5.15(68.89%)	0.000009518	2.705979453 Hartree
189	RY*(1)O20 s(2.38%)p39.82(94.96%)d1.11(2.66%)	0.001631226	1.254614120 Hartree
190	RY*(2)O20 s(1.20%)p81.13(97.39%)d1.17(1.41%)	0.000895571	1.062908920 Hartree
191	RY*(3)O20 s(69.12%)p0.40(27.90%)d0.04(2.98%)	0.000664714	2.060933845 Hartree
192	RY*(4)O20 s(11.35%)p1.33(15.06%)d6.49(73.60%)	0.000195908	2.303286768 Hartree
193	RY*(5)O20 s(12.63%)p1.09(13.73%)d5.83(73.64%)	0.000101956	1.864465616 Hartree
194	RY*(6)O20 s(1.00%)p2.39(2.40%)d96.16(96.60%)	0.000040407	1.785513224 Hartree
195	RY*(7)O20 s(35.13%)p1.02(35.73%)d0.83(29.14%)	0.000045689	1.598545785 Hartree
196	RY*(8)O20 s(5.63%)p0.23(1.29%)d16.54(93.09%)	0.000004046	2.057375423 Hartree
197	RY*(9)O20 s(58.89%)p0.21(12.29%)d0.49(28.81%)	0.000003201	3.155660920 Hartree
198	RY*(10)O20 s(2.68%)p0.10(0.28%)d36.22(97.04%)	0.000009042	1.923457814 Hartree
199	RY*(1)H21 s(100.00%)	0.001310849	0.588621887 Hartree
200	RY*(1)H22 s(100.00%)	0.001806692	0.673928115 Hartree

Natural Bond Orbitals

Display Range		- / 200
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	1, 2	1.993180126	-0.632703068 Hartree
2	BD(1)C1-O6	3, 4	1.987567185	-0.826100627 Hartree
3	BD(1)C1-H21	5, 6	1.983219033	-0.532253779 Hartree
4	BD(1)C1-H22	7, 8	1.986480695	-0.540009233 Hartree
5	BD(1)C2-H3	9, 10	1.981754224	-0.513967180 Hartree
6	BD(1)C2-H4	11, 12	1.989131596	-0.513770234 Hartree
7	BD(1)C2-H5	13, 14	1.989185380	-0.511663832 Hartree
8	BD(1)O6-C7	15, 16	1.992598257	-0.937201977 Hartree
9	BD(1)C7-C8	17, 18	1.984815553	-0.744402518 Hartree
10	BD(1)C7-O20	19, 20	1.993022096	-1.088432998 Hartree
11	BD(2)C7-O20	21, 22	1.976559273	-0.389124723 Hartree
12	BD(1)C8-C9	23, 24	1.984388432	-0.889883664 Hartree
13	BD(2)C8-C9	25, 26	1.914926720	-0.313602066 Hartree
14	BD(3)C8-C9	27, 28	1.905674759	-0.314099584 Hartree
15	BD(1)C9-C10	29, 30	1.977730277	-0.745551088 Hartree
16	BD(1)C10-O11	31, 32	1.992005642	-0.943253319 Hartree
17	BD(1)C10-O19	33, 34	1.995766826	-1.098840964 Hartree
18	BD(2)C10-O19	35, 36	1.979496351	-0.399836559 Hartree
19	BD(1)O11-C12	37, 38	1.986044537	-0.815174470 Hartree
20	BD(1)C12-C13	39, 40	1.992314314	-0.629301456 Hartree
21	BD(1)C12-H17	41, 42	1.984163165	-0.532218942 Hartree
22	BD(1)C12-H18	43, 44	1.988511878	-0.533825602 Hartree
23	BD(1)C13-H14	45, 46	1.981030898	-0.510352742 Hartree
24	BD(1)C13-H15	47, 48	1.989170931	-0.508499354 Hartree
25	BD(1)C13-H16	49, 50	1.989522922	-0.509390003 Hartree
26	CR(1)C1	51	1.999244744	-10.145180620 Hartree
27	CR(1)C2	52	1.999443660	-10.069602740 Hartree
28	CR(1)O6	53	1.999740597	-19.003553804 Hartree
29	CR(1)C7	54	1.999250775	-10.231376551 Hartree
30	CR(1)C8	55	1.998406916	-10.088282962 Hartree
31	CR(1)C9	56	1.998373558	-10.087197238 Hartree
32	CR(1)C10	57	1.999297675	-10.236525993 Hartree
33	CR(1)O11	58	1.999752899	-19.007106340 Hartree
34	CR(1)C12	59	1.999259168	-10.142748515 Hartree
35	CR(1)C13	60	1.999445898	-10.066214364 Hartree
36	CR(1)O19	61	1.999794657	-18.898678487 Hartree
37	CR(1)O20	62	1.999799624	-18.887848243 Hartree
38	LP(1)O6	63	1.954722987	-0.557673463 Hartree
39	LP(2)O6	64	1.783917324	-0.329820078 Hartree
40	LP(1)O11	65	1.962093498	-0.582625828 Hartree
41	LP(2)O11	66	1.773739906	-0.336245504 Hartree
42	LP(1)O19	67	1.978263909	-0.709374115 Hartree
43	LP(2)O19	68	1.825249823	-0.275666744 Hartree
44	LP(1)O20	69	1.979689436	-0.697838631 Hartree
45	LP(2)O20	70	1.817415312	-0.261026935 Hartree
46	RY*(1)C1	71	0.002858187	0.813068789 Hartree
47	RY*(2)C1	72	0.002423678	1.132204127 Hartree
48	RY*(3)C1	73	0.001496652	1.782216622 Hartree
49	RY*(4)C1	74	0.000779395	1.056196423 Hartree
50	RY*(5)C1	75	0.000471338	1.734714398 Hartree
51	RY*(6)C1	76	0.000283043	1.922987145 Hartree
52	RY*(7)C1	77	0.000196355	1.692943156 Hartree
53	RY*(8)C1	78	0.000055004	1.585212458 Hartree
54	RY*(9)C1	79	0.000008078	4.136004521 Hartree
55	RY*(10)C1	80	0.000015934	1.991258124 Hartree
56	RY*(1)C2	81	0.001717488	0.854534969 Hartree
57	RY*(2)C2	82	0.001292125	0.768022055 Hartree
58	RY*(3)C2	83	0.000461750	0.711824897 Hartree
59	RY*(4)C2	84	0.000165145	1.428967350 Hartree
60	RY*(5)C2	85	0.000109237	1.866588336 Hartree
61	RY*(6)C2	86	0.000005396	1.834691076 Hartree
62	RY*(7)C2	87	0.000011209	1.866573739 Hartree
63	RY*(8)C2	88	0.000005094	2.054687059 Hartree
64	RY*(9)C2	89	0.000001541	2.028362885 Hartree
65	RY*(10)C2	90	0.000000630	3.962671433 Hartree
66	RY*(1)H3	91	0.000866745	0.629834393 Hartree
67	RY*(1)H4	92	0.000983184	0.657100291 Hartree
68	RY*(1)H5	93	0.001260896	0.632265757 Hartree
69	RY*(1)O6	94	0.002276717	1.140633668 Hartree
70	RY*(2)O6	95	0.001965755	1.123970745 Hartree
71	RY*(3)O6	96	0.001468794	1.755935671 Hartree
72	RY*(4)O6	97	0.000543058	1.859882501 Hartree
73	RY*(5)O6	98	0.000214644	1.967813830 Hartree
74	RY*(6)O6	99	0.000057447	2.835134065 Hartree
75	RY*(7)O6	100	0.000044040	2.537072302 Hartree
76	RY*(8)O6	101	0.000018729	2.987124544 Hartree
77	RY*(9)O6	102	0.000023086	1.965429860 Hartree
78	RY*(10)O6	103	0.000018099	2.212783772 Hartree
79	RY*(1)C7	104	0.013918812	0.790334177 Hartree
80	RY*(2)C7	105	0.008492539	1.418242429 Hartree
81	RY*(3)C7	106	0.003551445	2.161899942 Hartree
82	RY*(4)C7	107	0.002680871	1.906944430 Hartree
83	RY*(5)C7	108	0.002260547	2.127530800 Hartree
84	RY*(6)C7	109	0.001092595	1.420759444 Hartree
85	RY*(7)C7	110	0.000804689	2.432065774 Hartree
86	RY*(8)C7	111	0.000265686	1.419752154 Hartree
87	RY*(9)C7	112	0.000178196	2.206422332 Hartree
88	RY*(10)C7	113	0.000012643	2.331979474 Hartree
89	RY*(1)C8	114	0.003948388	1.709284119 Hartree
90	RY*(2)C8	115	0.002207701	0.822687591 Hartree
91	RY*(3)C8	116	0.001389870	1.452195364 Hartree
92	RY*(4)C8	117	0.000483551	1.349414650 Hartree
93	RY*(5)C8	118	0.000241185	2.306647832 Hartree
94	RY*(6)C8	119	0.000155630	1.811533945 Hartree
95	RY*(7)C8	120	0.000105128	3.223277449 Hartree
96	RY*(8)C8	121	0.000031301	1.776748965 Hartree
97	RY*(9)C8	122	0.000028213	2.919689387 Hartree
98	RY*(10)C8	123	0.000012598	1.859743113 Hartree
99	RY*(1)C9	124	0.004084850	1.549238562 Hartree
100	RY*(2)C9	125	0.003647377	0.963771024 Hartree
101	RY*(3)C9	126	0.001469597	1.482311037 Hartree
102	RY*(4)C9	127	0.000717330	1.106812567 Hartree
103	RY*(5)C9	128	0.000215247	2.313550736 Hartree
104	RY*(6)C9	129	0.000163868	2.600181669 Hartree
105	RY*(7)C9	130	0.000071293	2.630551635 Hartree
106	RY*(8)C9	131	0.000043441	1.758335229 Hartree
107	RY*(9)C9	132	0.000014965	2.627274455 Hartree
108	RY*(10)C9	133	0.000018574	1.971858236 Hartree
109	RY*(1)C10	134	0.017882749	0.754250331 Hartree
110	RY*(2)C10	135	0.006043771	1.732240341 Hartree
111	RY*(3)C10	136	0.003614132	2.195786668 Hartree
112	RY*(4)C10	137	0.002818507	2.046224388 Hartree
113	RY*(5)C10	138	0.001864207	2.304409142 Hartree
114	RY*(6)C10	139	0.001292847	1.523181702 Hartree
115	RY*(7)C10	140	0.000966595	1.999489080 Hartree
116	RY*(8)C10	141	0.000410144	1.327741619 Hartree
117	RY*(9)C10	142	0.000209739	2.122186976 Hartree
118	RY*(10)C10	143	0.000014298	2.329877381 Hartree
119	RY*(1)O11	144	0.002689494	1.178367446 Hartree
120	RY*(2)O11	145	0.001899389	1.082325476 Hartree
121	RY*(3)O11	146	0.000732577	1.860643968 Hartree
122	RY*(4)O11	147	0.000652197	1.589028094 Hartree
123	RY*(5)O11	148	0.000174075	1.963150249 Hartree
124	RY*(6)O11	149	0.000103045	2.378296178 Hartree
125	RY*(7)O11	150	0.000023693	2.215314860 Hartree
126	RY*(8)O11	151	0.000015229	1.960374242 Hartree
127	RY*(9)O11	152	0.000022558	3.780952194 Hartree
128	RY*(10)O11	153	0.000016502	2.114101912 Hartree
129	RY*(1)C12	154	0.003987938	1.016723887 Hartree
130	RY*(2)C12	155	0.002621268	0.758167790 Hartree
131	RY*(3)C12	156	0.001429114	1.748023586 Hartree
132	RY*(4)C12	157	0.000694088	0.916775039 Hartree
133	RY*(5)C12	158	0.000503552	1.969605956 Hartree
134	RY*(6)C12	159	0.000346222	2.011433208 Hartree
135	RY*(7)C12	160	0.000192148	1.989488168 Hartree
136	RY*(8)C12	161	0.000136571	1.592138660 Hartree
137	RY*(9)C12	162	0.000018513	2.206497307 Hartree
138	RY*(10)C12	163	0.000002810	3.711093251 Hartree
139	RY*(1)C13	164	0.001713239	0.882425288 Hartree
140	RY*(2)C13	165	0.001133820	0.803141476 Hartree
141	RY*(3)C13	166	0.000494872	0.634950542 Hartree
142	RY*(4)C13	167	0.000145199	1.327574122 Hartree
143	RY*(5)C13	168	0.000102315	1.952388570 Hartree
144	RY*(6)C13	169	0.000004992	2.051005189 Hartree
145	RY*(7)C13	170	0.000004795	1.845774081 Hartree
146	RY*(8)C13	171	0.000011479	1.891497438 Hartree
147	RY*(9)C13	172	0.000001508	3.987620202 Hartree
148	RY*(10)C13	173	0.000002491	2.051177599 Hartree
149	RY*(1)H14	174	0.000763967	0.633095184 Hartree
150	RY*(1)H15	175	0.001170529	0.658381231 Hartree
151	RY*(1)H16	176	0.001240334	0.634341002 Hartree
152	RY*(1)H17	177	0.001126071	0.589364462 Hartree
153	RY*(1)H18	178	0.002241376	0.643847540 Hartree
154	RY*(1)O19	179	0.001631090	1.315406076 Hartree
155	RY*(2)O19	180	0.000775329	1.047871823 Hartree
156	RY*(3)O19	181	0.000265960	2.271882449 Hartree
157	RY*(4)O19	182	0.000210056	1.482781634 Hartree
158	RY*(5)O19	183	0.000099644	1.714360758 Hartree
159	RY*(6)O19	184	0.000037686	1.875341333 Hartree
160	RY*(7)O19	185	0.000041924	2.149874481 Hartree
161	RY*(8)O19	186	0.000000929	1.846174885 Hartree
162	RY*(9)O19	187	0.000005012	2.602525358 Hartree
163	RY*(10)O19	188	0.000009518	2.705979453 Hartree
164	RY*(1)O20	189	0.001631226	1.254614120 Hartree
165	RY*(2)O20	190	0.000895571	1.062908920 Hartree
166	RY*(3)O20	191	0.000664714	2.060933845 Hartree
167	RY*(4)O20	192	0.000195908	2.303286768 Hartree
168	RY*(5)O20	193	0.000101956	1.864465616 Hartree
169	RY*(6)O20	194	0.000040407	1.785513224 Hartree
170	RY*(7)O20	195	0.000045689	1.598545785 Hartree
171	RY*(8)O20	196	0.000004046	2.057375423 Hartree
172	RY*(9)O20	197	0.000003201	3.155660920 Hartree
173	RY*(10)O20	198	0.000009042	1.923457814 Hartree
174	RY*(1)H21	199	0.001310849	0.588621887 Hartree
175	RY*(1)H22	200	0.001806692	0.673928115 Hartree
176	BD*(1)C1-C2		0.013987932	0.371121053 Hartree
177	BD*(1)C1-O6		0.033134299	0.244121448 Hartree
178	BD*(1)C1-H21		0.014395874	0.448667958 Hartree
179	BD*(1)C1-H22		0.020933781	0.431056084 Hartree
180	BD*(1)C2-H3		0.005290606	0.433939585 Hartree
181	BD*(1)C2-H4		0.007264796	0.440041996 Hartree
182	BD*(1)C2-H5		0.007119092	0.443286145 Hartree
183	BD*(1)O6-C7		0.104825569	0.370303871 Hartree
184	BD*(1)C7-C8		0.077815169	0.428144223 Hartree
185	BD*(1)C7-O20		0.019204107	0.609954077 Hartree
186	BD*(2)C7-O20		0.261810479	-0.002338746 Hartree
187	BD*(1)C8-C9		0.018560376	0.944729022 Hartree
188	BD*(2)C8-C9		0.053710134	0.098972894 Hartree
189	BD*(3)C8-C9		0.057235641	0.097847542 Hartree
190	BD*(1)C9-C10		0.067797245	0.438068719 Hartree
191	BD*(1)C10-O11		0.105590955	0.364313090 Hartree
192	BD*(1)C10-O19		0.023423969	0.586532953 Hartree
193	BD*(2)C10-O19		0.277300958	-0.013040272 Hartree
194	BD*(1)O11-C12		0.034252393	0.235039220 Hartree
195	BD*(1)C12-C13		0.012422512	0.374164970 Hartree
196	BD*(1)C12-H17		0.013888922	0.448334808 Hartree
197	BD*(1)C12-H18		0.019547673	0.444343354 Hartree
198	BD*(1)C13-H14		0.004987153	0.436870486 Hartree
199	BD*(1)C13-H15		0.007523146	0.451550557 Hartree
200	BD*(1)C13-H16		0.007085756	0.444048584 Hartree

Quote

EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL. -- ST. BERNARD OF CLAIRVAUX

WebMO Job Summary

611208: C8H10O4, 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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