WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₁₂H₁₄O₄
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-766.347219073 Hartree
Dipole Moment	4.9107 Debye
Server	default (2770161)
CPU time	238.7 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	0.6196401	0.02066896893
b	0.4240866	0.01414600630
c	0.2533842	0.00845198714

Molecular Orbitals

Display Range		- / 268
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.17533 Hartree
2	-	2	-19.15954 Hartree
3	-	2	-19.13658 Hartree
4	-	2	-19.13529 Hartree
5	-	2	-10.32686 Hartree
6	-	2	-10.32114 Hartree
7	-	2	-10.24901 Hartree
8	-	2	-10.24547 Hartree
9	-	2	-10.24283 Hartree
10	-	2	-10.22724 Hartree
11	-	2	-10.22649 Hartree
12	-	2	-10.22594 Hartree
13	-	2	-10.21653 Hartree
14	-	2	-10.21536 Hartree
15	-	2	-10.18828 Hartree
16	-	2	-10.16861 Hartree
17	-	2	-1.07121 Hartree
18	-	2	-1.02366 Hartree
19	-	2	-0.99751 Hartree
20	-	2	-0.95563 Hartree
21	-	2	-0.87275 Hartree
22	-	2	-0.78212 Hartree
23	-	2	-0.77660 Hartree
24	-	2	-0.76678 Hartree
25	-	2	-0.74336 Hartree
26	-	2	-0.66516 Hartree
27	-	2	-0.66050 Hartree
28	-	2	-0.63345 Hartree
29	-	2	-0.60820 Hartree
30	-	2	-0.60213 Hartree
31	-	2	-0.54686 Hartree
32	-	2	-0.53480 Hartree
33	-	2	-0.51878 Hartree
34	-	2	-0.48841 Hartree
35	-	2	-0.48244 Hartree
36	-	2	-0.47741 Hartree
37	-	2	-0.46233 Hartree
38	-	2	-0.46221 Hartree
39	-	2	-0.44969 Hartree
40	-	2	-0.42933 Hartree
41	-	2	-0.42167 Hartree
42	-	2	-0.40303 Hartree
43	-	2	-0.40091 Hartree
44	-	2	-0.39081 Hartree
45	-	2	-0.38988 Hartree
46	-	2	-0.38309 Hartree
47	-	2	-0.37774 Hartree
48	-	2	-0.37605 Hartree
49	-	2	-0.37149 Hartree
50	-	2	-0.36489 Hartree
51	-	2	-0.34616 Hartree
52	-	2	-0.33641 Hartree
53	-	2	-0.30445 Hartree
54	-	2	-0.30248 Hartree
55	-	2	-0.28137 Hartree
56	-	2	-0.27126 Hartree
57	-	2	-0.26913 Hartree
58	-	2	-0.25501 Hartree
59	-	2	-0.14392 Hartree
60	-	0	-0.07573 Hartree
61	-	0	-0.05364 Hartree
62	-	0	0.01515 Hartree
63	-	0	0.03466 Hartree
64	-	0	0.06709 Hartree
65	-	0	0.08252 Hartree
66	-	0	0.08744 Hartree
67	-	0	0.10435 Hartree
68	-	0	0.12303 Hartree
69	-	0	0.12864 Hartree
70	-	0	0.13082 Hartree
71	-	0	0.14031 Hartree
72	-	0	0.15023 Hartree
73	-	0	0.16254 Hartree
74	-	0	0.16418 Hartree
75	-	0	0.16763 Hartree
76	-	0	0.17460 Hartree
77	-	0	0.17690 Hartree
78	-	0	0.18136 Hartree
79	-	0	0.19123 Hartree
80	-	0	0.19464 Hartree
81	-	0	0.20446 Hartree
82	-	0	0.20673 Hartree
83	-	0	0.22273 Hartree
84	-	0	0.23384 Hartree
85	-	0	0.25126 Hartree
86	-	0	0.26280 Hartree
87	-	0	0.27410 Hartree
88	-	0	0.28551 Hartree
89	-	0	0.31726 Hartree
90	-	0	0.35439 Hartree
91	-	0	0.36353 Hartree
92	-	0	0.40750 Hartree
93	-	0	0.47562 Hartree
94	-	0	0.49372 Hartree
95	-	0	0.49997 Hartree
96	-	0	0.50376 Hartree
97	-	0	0.51804 Hartree
98	-	0	0.52849 Hartree
99	-	0	0.53306 Hartree
100	-	0	0.53570 Hartree
101	-	0	0.54057 Hartree
102	-	0	0.55084 Hartree
103	-	0	0.55425 Hartree
104	-	0	0.55674 Hartree
105	-	0	0.56064 Hartree
106	-	0	0.56633 Hartree
107	-	0	0.57569 Hartree
108	-	0	0.58208 Hartree
109	-	0	0.58247 Hartree
110	-	0	0.60045 Hartree
111	-	0	0.60797 Hartree
112	-	0	0.62225 Hartree
113	-	0	0.63167 Hartree
114	-	0	0.64138 Hartree
115	-	0	0.64838 Hartree
116	-	0	0.65403 Hartree
117	-	0	0.65544 Hartree
118	-	0	0.68398 Hartree
119	-	0	0.69114 Hartree
120	-	0	0.72765 Hartree
121	-	0	0.75590 Hartree
122	-	0	0.77262 Hartree
123	-	0	0.78957 Hartree
124	-	0	0.79685 Hartree
125	-	0	0.80421 Hartree
126	-	0	0.81363 Hartree
127	-	0	0.83635 Hartree
128	-	0	0.84853 Hartree
129	-	0	0.87566 Hartree
130	-	0	0.87680 Hartree
131	-	0	0.88823 Hartree
132	-	0	0.89213 Hartree
133	-	0	0.89822 Hartree
134	-	0	0.90168 Hartree
135	-	0	0.90326 Hartree
136	-	0	0.91414 Hartree
137	-	0	0.91659 Hartree
138	-	0	0.92794 Hartree
139	-	0	0.94302 Hartree
140	-	0	0.95092 Hartree
141	-	0	0.96590 Hartree
142	-	0	0.96649 Hartree
143	-	0	0.98173 Hartree
144	-	0	0.99566 Hartree
145	-	0	1.01247 Hartree
146	-	0	1.02506 Hartree
147	-	0	1.04746 Hartree
148	-	0	1.05573 Hartree
149	-	0	1.07268 Hartree
150	-	0	1.07993 Hartree
151	-	0	1.13222 Hartree
152	-	0	1.14027 Hartree
153	-	0	1.16473 Hartree
154	-	0	1.19654 Hartree
155	-	0	1.19680 Hartree
156	-	0	1.20665 Hartree
157	-	0	1.22246 Hartree
158	-	0	1.23236 Hartree
159	-	0	1.26948 Hartree
160	-	0	1.27039 Hartree
161	-	0	1.33626 Hartree
162	-	0	1.34363 Hartree
163	-	0	1.34984 Hartree
164	-	0	1.35778 Hartree
165	-	0	1.39285 Hartree
166	-	0	1.39538 Hartree
167	-	0	1.39986 Hartree
168	-	0	1.42804 Hartree
169	-	0	1.43651 Hartree
170	-	0	1.45298 Hartree
171	-	0	1.46260 Hartree
172	-	0	1.47267 Hartree
173	-	0	1.48049 Hartree
174	-	0	1.48164 Hartree
175	-	0	1.50458 Hartree
176	-	0	1.54263 Hartree
177	-	0	1.55889 Hartree
178	-	0	1.59537 Hartree
179	-	0	1.64879 Hartree
180	-	0	1.67387 Hartree
181	-	0	1.70319 Hartree
182	-	0	1.72309 Hartree
183	-	0	1.73060 Hartree
184	-	0	1.73364 Hartree
185	-	0	1.76218 Hartree
186	-	0	1.77540 Hartree
187	-	0	1.77883 Hartree
188	-	0	1.79688 Hartree
189	-	0	1.80358 Hartree
190	-	0	1.82480 Hartree
191	-	0	1.82810 Hartree
192	-	0	1.86334 Hartree
193	-	0	1.88601 Hartree
194	-	0	1.89969 Hartree
195	-	0	1.91445 Hartree
196	-	0	1.92067 Hartree
197	-	0	1.92245 Hartree
198	-	0	1.93217 Hartree
199	-	0	1.94645 Hartree
200	-	0	1.95647 Hartree
201	-	0	1.97263 Hartree
202	-	0	1.97650 Hartree
203	-	0	1.98339 Hartree
204	-	0	2.02167 Hartree
205	-	0	2.04587 Hartree
206	-	0	2.06756 Hartree
207	-	0	2.06860 Hartree
208	-	0	2.09552 Hartree
209	-	0	2.09793 Hartree
210	-	0	2.10656 Hartree
211	-	0	2.12566 Hartree
212	-	0	2.16712 Hartree
213	-	0	2.16975 Hartree
214	-	0	2.20308 Hartree
215	-	0	2.21557 Hartree
216	-	0	2.22616 Hartree
217	-	0	2.23931 Hartree
218	-	0	2.25307 Hartree
219	-	0	2.25782 Hartree
220	-	0	2.29193 Hartree
221	-	0	2.29373 Hartree
222	-	0	2.30846 Hartree
223	-	0	2.31021 Hartree
224	-	0	2.34158 Hartree
225	-	0	2.36783 Hartree
226	-	0	2.38172 Hartree
227	-	0	2.39874 Hartree
228	-	0	2.44836 Hartree
229	-	0	2.45138 Hartree
230	-	0	2.51978 Hartree
231	-	0	2.52658 Hartree
232	-	0	2.54298 Hartree
233	-	0	2.58217 Hartree
234	-	0	2.59550 Hartree
235	-	0	2.61099 Hartree
236	-	0	2.62516 Hartree
237	-	0	2.63935 Hartree
238	-	0	2.64729 Hartree
239	-	0	2.67916 Hartree
240	-	0	2.69897 Hartree
241	-	0	2.72958 Hartree
242	-	0	2.77521 Hartree
243	-	0	2.81995 Hartree
244	-	0	2.84003 Hartree
245	-	0	2.89679 Hartree
246	-	0	2.92694 Hartree
247	-	0	2.96762 Hartree
248	-	0	3.00328 Hartree
249	-	0	3.03162 Hartree
250	-	0	3.22460 Hartree
251	-	0	3.26054 Hartree
252	-	0	3.39028 Hartree
253	-	0	3.83324 Hartree
254	-	0	4.01171 Hartree
255	-	0	4.02069 Hartree
256	-	0	4.06237 Hartree
257	-	0	4.09087 Hartree
258	-	0	4.11787 Hartree
259	-	0	4.18920 Hartree
260	-	0	4.23834 Hartree
261	-	0	4.26117 Hartree
262	-	0	4.32058 Hartree
263	-	0	4.38870 Hartree
264	-	0	4.40840 Hartree
265	-	0	4.44470 Hartree
266	-	0	4.51005 Hartree
267	-	0	4.71190 Hartree
268	-	0	4.80318 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.12845
2	C	-0.69722
3	H	0.23594
4	H	0.23681
5	H	0.23681
6	O	-0.49599
7	C	0.78712
8	C	-0.12141
9	C	-0.18503
10	C	-0.21371
11	C	-0.21060
12	C	-0.21068
13	C	-0.14184
14	C	0.78183
15	O	-0.56928
16	C	-0.14083
17	C	-0.68943
18	H	0.23401
19	H	0.24058
20	H	0.24058
21	H	0.21590
22	H	0.21590
23	O	-0.48062
24	H	0.24810
25	H	0.24443
26	H	0.24857
27	H	0.27086
28	O	-0.58295
29	H	0.21531
30	H	0.21531

Natural Atomic Orbitals

Display Range		- / 268
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999273543	-10.103323049 Hartree
2	C1 Val(2S)	1.050215940	-0.242507295 Hartree
3	C1 Ryd(3S)	0.001956763	1.261683843 Hartree
4	C1 Ryd(4S)	0.000033496	4.271711604 Hartree
5	C1 Val(2p)	0.793624363	-0.048129504 Hartree
6	C1 Ryd(3p)	0.002247327	0.702656762 Hartree
7	C1 Val(2p)	1.038249466	-0.059622239 Hartree
8	C1 Ryd(3p)	0.002251683	0.622770016 Hartree
9	C1 Val(2p)	1.233892276	-0.067498269 Hartree
10	C1 Ryd(3p)	0.001230116	0.730808534 Hartree
11	C1 Ryd(3d)	0.001348338	2.324586535 Hartree
12	C1 Ryd(3d)	0.000683614	1.851485342 Hartree
13	C1 Ryd(3d)	0.001496324	2.205542018 Hartree
14	C1 Ryd(3d)	0.000993821	2.101167277 Hartree
15	C1 Ryd(3d)	0.000949804	2.166040014 Hartree
16	C2 Cor(1S)	1.999453339	-10.041281422 Hartree
17	C2 Val(2S)	1.117481711	-0.253343228 Hartree
18	C2 Ryd(3S)	0.000378418	1.266223450 Hartree
19	C2 Ryd(4S)	0.000012128	4.238043308 Hartree
20	C2 Val(2p)	1.139743712	-0.067500352 Hartree
21	C2 Ryd(3p)	0.001251439	0.640468879 Hartree
22	C2 Val(2p)	1.178760483	-0.067573149 Hartree
23	C2 Ryd(3p)	0.000981052	0.621762046 Hartree
24	C2 Val(2p)	1.254958285	-0.070111200 Hartree
25	C2 Ryd(3p)	0.000958475	0.632053136 Hartree
26	C2 Ryd(3d)	0.000858158	2.248110111 Hartree
27	C2 Ryd(3d)	0.000105004	1.820055805 Hartree
28	C2 Ryd(3d)	0.001163235	2.204441968 Hartree
29	C2 Ryd(3d)	0.000342112	1.905408550 Hartree
30	C2 Ryd(3d)	0.000775246	2.125921356 Hartree
31	H3 Val(1S)	0.763344937	0.094591632 Hartree
32	H3 Ryd(2S)	0.000718764	0.653415945 Hartree
33	H4 Val(1S)	0.761771845	0.107362652 Hartree
34	H4 Ryd(2S)	0.001421213	0.671341681 Hartree
35	H5 Val(1S)	0.761771845	0.107362652 Hartree
36	H5 Ryd(2S)	0.001421213	0.671341681 Hartree
37	O6 Cor(1S)	1.999802036	-18.973332183 Hartree
38	O6 Val(2S)	1.737729432	-0.874793710 Hartree
39	O6 Ryd(3S)	0.007878199	1.898478036 Hartree
40	O6 Ryd(4S)	0.000041132	3.917514427 Hartree
41	O6 Val(2p)	1.376522163	-0.291462490 Hartree
42	O6 Ryd(3p)	0.002099355	1.537069615 Hartree
43	O6 Val(2p)	1.568231777	-0.276699440 Hartree
44	O6 Ryd(3p)	0.003816741	1.497155730 Hartree
45	O6 Val(2p)	1.793136091	-0.292747091 Hartree
46	O6 Ryd(3p)	0.002183012	1.126429558 Hartree
47	O6 Ryd(3d)	0.001294062	2.537601510 Hartree
48	O6 Ryd(3d)	0.000222131	1.965531256 Hartree
49	O6 Ryd(3d)	0.000842641	1.993505781 Hartree
50	O6 Ryd(3d)	0.001408277	2.641105925 Hartree
51	O6 Ryd(3d)	0.000785426	2.496944549 Hartree
52	C7 Cor(1S)	1.999333851	-10.227517874 Hartree
53	C7 Val(2S)	0.848581549	-0.224163846 Hartree
54	C7 Ryd(3S)	0.003096248	1.365647068 Hartree
55	C7 Ryd(4S)	0.000189781	3.496430390 Hartree
56	C7 Val(2p)	0.808002341	-0.036702686 Hartree
57	C7 Ryd(3p)	0.005335751	0.894331998 Hartree
58	C7 Val(2p)	0.733926449	-0.015148955 Hartree
59	C7 Ryd(3p)	0.019050702	0.856886606 Hartree
60	C7 Val(2p)	0.786603081	-0.133247931 Hartree
61	C7 Ryd(3p)	0.000815948	0.605299874 Hartree
62	C7 Ryd(3d)	0.003413904	2.535681329 Hartree
63	C7 Ryd(3d)	0.000912971	1.872752812 Hartree
64	C7 Ryd(3d)	0.001770210	2.160895789 Hartree
65	C7 Ryd(3d)	0.001444998	2.533416156 Hartree
66	C7 Ryd(3d)	0.000400343	2.385284865 Hartree
67	C8 Cor(1S)	1.998846491	-10.100495699 Hartree
68	C8 Val(2S)	0.917445841	-0.195034428 Hartree
69	C8 Ryd(3S)	0.000940661	1.054710127 Hartree
70	C8 Ryd(4S)	0.000048947	4.174945187 Hartree
71	C8 Val(2p)	1.092323248	-0.100250644 Hartree
72	C8 Ryd(3p)	0.005840582	1.223338107 Hartree
73	C8 Val(2p)	1.078629830	-0.081954976 Hartree
74	C8 Ryd(3p)	0.004718715	1.138594648 Hartree
75	C8 Val(2p)	1.019296314	-0.134789680 Hartree
76	C8 Ryd(3p)	0.000465442	0.685243689 Hartree
77	C8 Ryd(3d)	0.000716293	2.431178570 Hartree
78	C8 Ryd(3d)	0.000396731	1.854233984 Hartree
79	C8 Ryd(3d)	0.000511923	1.885566397 Hartree
80	C8 Ryd(3d)	0.000850582	2.471861832 Hartree
81	C8 Ryd(3d)	0.000378713	2.346867844 Hartree
82	C9 Cor(1S)	1.999082783	-10.084009512 Hartree
83	C9 Val(2S)	0.975269754	-0.205934497 Hartree
84	C9 Ryd(3S)	0.000670156	1.119520399 Hartree
85	C9 Ryd(4S)	0.000039996	4.089718562 Hartree
86	C9 Val(2p)	1.035834791	-0.059593803 Hartree
87	C9 Ryd(3p)	0.004447409	0.715004986 Hartree
88	C9 Val(2p)	1.213417920	-0.082921547 Hartree
89	C9 Ryd(3p)	0.005353571	1.124349318 Hartree
90	C9 Val(2p)	0.947745933	-0.126601307 Hartree
91	C9 Ryd(3p)	0.000425185	0.608126442 Hartree
92	C9 Ryd(3d)	0.000650679	2.377861067 Hartree
93	C9 Ryd(3d)	0.000464849	1.907487561 Hartree
94	C9 Ryd(3d)	0.000343889	1.774468104 Hartree
95	C9 Ryd(3d)	0.000847968	2.356976887 Hartree
96	C9 Ryd(3d)	0.000431675	2.273442447 Hartree
97	C10 Cor(1S)	1.999153265	-10.087682798 Hartree
98	C10 Val(2S)	0.984420974	-0.217609345 Hartree
99	C10 Ryd(3S)	0.000478608	1.143659364 Hartree
100	C10 Ryd(4S)	0.000032118	4.032040666 Hartree
101	C10 Val(2p)	1.159738566	-0.077196812 Hartree
102	C10 Ryd(3p)	0.004763532	0.987264794 Hartree
103	C10 Val(2p)	1.089036739	-0.069960814 Hartree
104	C10 Ryd(3p)	0.004337109	0.780515448 Hartree
105	C10 Val(2p)	0.968490279	-0.129855288 Hartree
106	C10 Ryd(3p)	0.000464902	0.601472569 Hartree
107	C10 Ryd(3d)	0.000850929	2.318060144 Hartree
108	C10 Ryd(3d)	0.000362168	1.795170136 Hartree
109	C10 Ryd(3d)	0.000432824	1.864385715 Hartree
110	C10 Ryd(3d)	0.000705194	2.331444081 Hartree
111	C10 Ryd(3d)	0.000441111	2.236572781 Hartree
112	C11 Cor(1S)	1.999149820	-10.085383833 Hartree
113	C11 Val(2S)	0.980545382	-0.214138819 Hartree
114	C11 Ryd(3S)	0.000511710	1.218761324 Hartree
115	C11 Ryd(4S)	0.000023556	3.973485999 Hartree
116	C11 Val(2p)	1.159827700	-0.074969870 Hartree
117	C11 Ryd(3p)	0.005005488	0.982607843 Hartree
118	C11 Val(2p)	1.088403836	-0.069414997 Hartree
119	C11 Ryd(3p)	0.004381941	0.777425936 Hartree
120	C11 Val(2p)	0.969496113	-0.129674929 Hartree
121	C11 Ryd(3p)	0.000479540	0.602595235 Hartree
122	C11 Ryd(3d)	0.000852226	2.323257468 Hartree
123	C11 Ryd(3d)	0.000328959	1.803550256 Hartree
124	C11 Ryd(3d)	0.000425928	1.864577097 Hartree
125	C11 Ryd(3d)	0.000734783	2.343288580 Hartree
126	C11 Ryd(3d)	0.000432590	2.259532198 Hartree
127	C12 Cor(1S)	1.999114167	-10.067534483 Hartree
128	C12 Val(2S)	0.963849459	-0.195954189 Hartree
129	C12 Ryd(3S)	0.000787687	1.102368144 Hartree
130	C12 Ryd(4S)	0.000042633	4.114599061 Hartree
131	C12 Val(2p)	1.051046921	-0.064148182 Hartree
132	C12 Ryd(3p)	0.004255516	0.908001874 Hartree
133	C12 Val(2p)	1.219164437	-0.077199006 Hartree
134	C12 Ryd(3p)	0.005014481	1.162691833 Hartree
135	C12 Val(2p)	0.964335120	-0.130149840 Hartree
136	C12 Ryd(3p)	0.000450217	0.651964868 Hartree
137	C12 Ryd(3d)	0.000617927	2.439954132 Hartree
138	C12 Ryd(3d)	0.000472216	1.907544642 Hartree
139	C12 Ryd(3d)	0.000317060	1.775658228 Hartree
140	C12 Ryd(3d)	0.000793510	2.363436907 Hartree
141	C12 Ryd(3d)	0.000423159	2.273781967 Hartree
142	C13 Cor(1S)	1.998856207	-10.096838085 Hartree
143	C13 Val(2S)	0.920077449	-0.194704220 Hartree
144	C13 Ryd(3S)	0.001214424	1.061476303 Hartree
145	C13 Ryd(4S)	0.000051393	4.181859816 Hartree
146	C13 Val(2p)	1.094139207	-0.099723785 Hartree
147	C13 Ryd(3p)	0.004686273	1.248377274 Hartree
148	C13 Val(2p)	1.094429675	-0.085449180 Hartree
149	C13 Ryd(3p)	0.004017475	1.131319483 Hartree
150	C13 Val(2p)	1.021084907	-0.136010266 Hartree
151	C13 Ryd(3p)	0.000389737	0.686526793 Hartree
152	C13 Ryd(3d)	0.000859564	2.428145002 Hartree
153	C13 Ryd(3d)	0.000420902	1.856295492 Hartree
154	C13 Ryd(3d)	0.000502077	1.884498160 Hartree
155	C13 Ryd(3d)	0.000734854	2.472065769 Hartree
156	C13 Ryd(3d)	0.000378276	2.342729787 Hartree
157	C14 Cor(1S)	1.999313155	-10.219869858 Hartree
158	C14 Val(2S)	0.859291314	-0.221915883 Hartree
159	C14 Ryd(3S)	0.002930643	1.497333797 Hartree
160	C14 Ryd(4S)	0.000267478	3.448245346 Hartree
161	C14 Val(2p)	0.833588427	-0.007636686 Hartree
162	C14 Ryd(3p)	0.014263917	0.756128714 Hartree
163	C14 Val(2p)	0.719791475	-0.026504627 Hartree
164	C14 Ryd(3p)	0.006977403	0.887570525 Hartree
165	C14 Val(2p)	0.772570635	-0.129525244 Hartree
166	C14 Ryd(3p)	0.000761449	0.605299544 Hartree
167	C14 Ryd(3d)	0.002030050	2.495606606 Hartree
168	C14 Ryd(3d)	0.001064042	2.075596214 Hartree
169	C14 Ryd(3d)	0.001610589	1.955566053 Hartree
170	C14 Ryd(3d)	0.003241354	2.532304374 Hartree
171	C14 Ryd(3d)	0.000463681	2.388213081 Hartree
172	O15 Cor(1S)	1.999813152	-18.987649605 Hartree
173	O15 Val(2S)	1.702142513	-0.890687803 Hartree
174	O15 Ryd(3S)	0.003170993	1.857812100 Hartree
175	O15 Ryd(4S)	0.000041407	3.811961093 Hartree
176	O15 Val(2p)	1.588511959	-0.288072195 Hartree
177	O15 Ryd(3p)	0.001573005	1.311940250 Hartree
178	O15 Val(2p)	1.442314996	-0.284313282 Hartree
179	O15 Ryd(3p)	0.001480206	1.379145951 Hartree
180	O15 Val(2p)	1.824076575	-0.290835560 Hartree
181	O15 Ryd(3p)	0.001632024	1.087585198 Hartree
182	O15 Ryd(3d)	0.001078805	2.305153639 Hartree
183	O15 Ryd(3d)	0.000965562	1.915246049 Hartree
184	O15 Ryd(3d)	0.000454638	1.935172740 Hartree
185	O15 Ryd(3d)	0.001262868	2.485890751 Hartree
186	O15 Ryd(3d)	0.000759777	2.191513954 Hartree
187	C16 Cor(1S)	1.999215482	-10.134697471 Hartree
188	C16 Val(2S)	1.051494855	-0.282080047 Hartree
189	C16 Ryd(3S)	0.003024497	1.258100039 Hartree
190	C16 Ryd(4S)	0.000040458	4.230703989 Hartree
191	C16 Val(2p)	0.872855155	-0.098160393 Hartree
192	C16 Ryd(3p)	0.003203856	0.717706070 Hartree
193	C16 Val(2p)	0.990956256	-0.102260014 Hartree
194	C16 Ryd(3p)	0.002568585	0.926023867 Hartree
195	C16 Val(2p)	1.209992794	-0.103436180 Hartree
196	C16 Ryd(3p)	0.001082331	0.697308074 Hartree
197	C16 Ryd(3d)	0.001557732	2.132402503 Hartree
198	C16 Ryd(3d)	0.001932167	2.118411870 Hartree
199	C16 Ryd(3d)	0.000787060	1.858405148 Hartree
200	C16 Ryd(3d)	0.001124087	2.185127932 Hartree
201	C16 Ryd(3d)	0.000990337	2.166375835 Hartree
202	C17 Cor(1S)	1.999443630	-10.059568923 Hartree
203	C17 Val(2S)	1.112149424	-0.271000008 Hartree
204	C17 Ryd(3S)	0.000385095	1.251876950 Hartree
205	C17 Ryd(4S)	0.000009592	4.226905689 Hartree
206	C17 Val(2p)	1.238789102	-0.088966850 Hartree
207	C17 Ryd(3p)	0.001891155	0.653004850 Hartree
208	C17 Val(2p)	1.074060485	-0.084494553 Hartree
209	C17 Ryd(3p)	0.001191460	0.530512419 Hartree
210	C17 Val(2p)	1.256977978	-0.090801976 Hartree
211	C17 Ryd(3p)	0.001302114	0.612337186 Hartree
212	C17 Ryd(3d)	0.000641838	2.029131331 Hartree
213	C17 Ryd(3d)	0.000869089	2.116346748 Hartree
214	C17 Ryd(3d)	0.000360404	1.865729262 Hartree
215	C17 Ryd(3d)	0.000592073	2.114723969 Hartree
216	C17 Ryd(3d)	0.000762557	2.110916955 Hartree
217	H18 Val(1S)	0.765143470	0.072861374 Hartree
218	H18 Ryd(2S)	0.000844373	0.634124763 Hartree
219	H19 Val(1S)	0.758058912	0.088422568 Hartree
220	H19 Ryd(2S)	0.001363572	0.642235779 Hartree
221	H20 Val(1S)	0.758058912	0.088422568 Hartree
222	H20 Ryd(2S)	0.001363572	0.642235779 Hartree
223	H21 Val(1S)	0.781624189	0.051338361 Hartree
224	H21 Ryd(2S)	0.002479444	0.688533460 Hartree
225	H22 Val(1S)	0.781624189	0.051338361 Hartree
226	H22 Ryd(2S)	0.002479444	0.688533460 Hartree
227	O23 Cor(1S)	1.999797597	-18.891097788 Hartree
228	O23 Val(2S)	1.747097876	-0.887924264 Hartree
229	O23 Ryd(3S)	0.007079044	2.155123780 Hartree
230	O23 Ryd(4S)	0.000052758	3.680555851 Hartree
231	O23 Val(2p)	1.658268981	-0.296665348 Hartree
232	O23 Ryd(3p)	0.002060335	1.373701345 Hartree
233	O23 Val(2p)	1.603366504	-0.238924789 Hartree
234	O23 Ryd(3p)	0.004015390	1.514363625 Hartree
235	O23 Val(2p)	1.447083146	-0.250186288 Hartree
236	O23 Ryd(3p)	0.000855033	1.059628863 Hartree
237	O23 Ryd(3d)	0.003577409	2.285827133 Hartree
238	O23 Ryd(3d)	0.002865194	1.833144500 Hartree
239	O23 Ryd(3d)	0.000394474	1.865967336 Hartree
240	O23 Ryd(3d)	0.002963768	2.212389907 Hartree
241	O23 Ryd(3d)	0.001146581	2.074974660 Hartree
242	H24 Val(1S)	0.750607027	0.086959865 Hartree
243	H24 Ryd(2S)	0.001292945	0.764310840 Hartree
244	H25 Val(1S)	0.754810866	0.072580256 Hartree
245	H25 Ryd(2S)	0.000762914	0.539422176 Hartree
246	H26 Val(1S)	0.750723801	0.076143589 Hartree
247	H26 Ryd(2S)	0.000703425	0.543474669 Hartree
248	H27 Val(1S)	0.727411718	0.095870263 Hartree
249	H27 Ryd(2S)	0.001725554	0.574494284 Hartree
250	O28 Cor(1S)	1.999815666	-18.889389897 Hartree
251	O28 Val(2S)	1.735117147	-0.898477321 Hartree
252	O28 Ryd(3S)	0.000300228	1.988798104 Hartree
253	O28 Ryd(4S)	0.000078355	3.515917890 Hartree
254	O28 Val(2p)	1.848166685	-0.245875009 Hartree
255	O28 Ryd(3p)	0.001268894	1.196041587 Hartree
256	O28 Val(2p)	1.554258974	-0.285795128 Hartree
257	O28 Ryd(3p)	0.000134086	1.306613373 Hartree
258	O28 Val(2p)	1.430607739	-0.233965302 Hartree
259	O28 Ryd(3p)	0.000549582	1.024430979 Hartree
260	O28 Ryd(3d)	0.003702067	2.057506764 Hartree
261	O28 Ryd(3d)	0.000028194	1.821906319 Hartree
262	O28 Ryd(3d)	0.003874386	1.865170568 Hartree
263	O28 Ryd(3d)	0.003885438	2.318038191 Hartree
264	O28 Ryd(3d)	0.001164554	2.028555726 Hartree
265	H29 Val(1S)	0.782103448	0.099468886 Hartree
266	H29 Ryd(2S)	0.002590587	0.646664983 Hartree
267	H30 Val(1S)	0.782103448	0.099468886 Hartree
268	H30 Ryd(2S)	0.002590587	0.646664983 Hartree

Natural Hybrid Orbitals

Display Range		- / 268
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(29.51%)p2.39(70.44%)d0.00(0.05%)	0.999766626	-0.095847159 Hartree
2	BD(1)C2(C1) 2s(26.29%)p2.80(73.66%)d0.00(0.04%)	0.999062248	-0.096447371 Hartree
3	BD(1)C1(O6) 1s(19.05%)p4.24(80.75%)d0.01(0.20%)	0.676717216	-0.066771231 Hartree
4	BD(1)O6(C1) 6s(17.42%)p4.74(82.53%)d0.00(0.05%)	1.382239872	-0.382777457 Hartree
5	BD(1)C1(H29) 1s(25.78%)p2.88(74.14%)d0.00(0.08%)	1.222115089	-0.115237055 Hartree
6	BD(1)H29(C1) 29s(100.00%)	0.782083523	0.102412886 Hartree
7	BD(1)C1(H30) 1s(25.78%)p2.88(74.14%)d0.00(0.08%)	1.222115089	-0.115237055 Hartree
8	BD(1)H30(C1) 30s(100.00%)	0.782083523	0.102412886 Hartree
9	BD(1)C2(H3) 2s(24.75%)p3.04(75.19%)d0.00(0.06%)	1.221915385	-0.115554752 Hartree
10	BD(1)H3(C2) 3s(100.00%)	0.763344914	0.094489807 Hartree
11	BD(1)C2(H4) 2s(24.48%)p3.08(75.46%)d0.00(0.06%)	1.236787675	-0.114873201 Hartree
12	BD(1)H4(C2) 4s(100.00%)	0.761769551	0.108387668 Hartree
13	BD(1)C2(H5) 2s(24.48%)p3.08(75.46%)d0.00(0.06%)	1.236787675	-0.114873201 Hartree
14	BD(1)H5(C2) 5s(100.00%)	0.761769551	0.108387668 Hartree
15	BD(1)O6(C7) 6s(17.61%)p4.68(82.33%)d0.00(0.06%)	1.385038505	-0.397528371 Hartree
16	BD(1)C7(O6) 7s(27.89%)p2.58(71.92%)d0.01(0.19%)	0.733466352	-0.107689203 Hartree
17	BD(1)C7(C8) 7s(40.03%)p1.50(59.90%)d0.00(0.07%)	0.968437464	-0.127511033 Hartree
18	BD(1)C8(C7) 8s(28.87%)p2.46(71.08%)d0.00(0.05%)	1.063976618	-0.170197446 Hartree
19	BD(1)C7(O28) 7s(32.03%)p2.12(67.86%)d0.00(0.11%)	0.694563352	-0.013597339 Hartree
20	BD(1)O28(C7) 28s(36.68%)p1.72(62.99%)d0.01(0.32%)	1.315726900	-0.474530781 Hartree
21	BD(2)C7(O28) 7s(0.00%)p1.00(99.83%)d0.00(0.17%)	0.786891461	-0.130310904 Hartree
22	BD(2)O28(C7) 28s(0.00%)p1.00(99.73%)d0.00(0.27%)	1.434489159	-0.235018375 Hartree
23	BD(1)C8(C9) 8s(36.49%)p1.74(63.47%)d0.00(0.03%)	1.029982376	-0.110864551 Hartree
24	BD(1)C9(C8) 9s(34.09%)p1.93(65.86%)d0.00(0.05%)	0.961839756	-0.075439947 Hartree
25	BD(1)C8(C13) 8s(34.60%)p1.89(65.36%)d0.00(0.04%)	0.996233367	-0.090234973 Hartree
26	BD(1)C13(C8) 13s(35.82%)p1.79(64.14%)d0.00(0.04%)	1.005054239	-0.095564430 Hartree
27	BD(2)C8(C13) 8s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.019216182	-0.133337038 Hartree
28	BD(2)C13(C8) 13s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.021036312	-0.134503434 Hartree
29	BD(1)C9(C10) 9s(34.84%)p1.87(65.12%)d0.00(0.04%)	1.000001934	-0.089466159 Hartree
30	BD(1)C10(C9) 10s(34.68%)p1.88(65.28%)d0.00(0.04%)	0.993713744	-0.089141897 Hartree
31	BD(2)C9(C10) 9s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.948012056	-0.126282767 Hartree
32	BD(2)C10(C9) 10s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.968905115	-0.130423044 Hartree
33	BD(1)C9(H27) 9s(31.03%)p2.22(68.92%)d0.00(0.05%)	1.266302628	-0.167671958 Hartree
34	BD(1)H27(C9) 27s(100.00%)	0.727404082	0.097617359 Hartree
35	BD(1)C10(C11) 10s(34.71%)p1.88(65.25%)d0.00(0.04%)	0.999606378	-0.091146403 Hartree
36	BD(1)C11(C10) 11s(34.55%)p1.89(65.41%)d0.00(0.04%)	0.999397773	-0.091689255 Hartree
37	BD(1)C10(H26) 10s(30.56%)p2.27(69.38%)d0.00(0.06%)	1.243953965	-0.167466233 Hartree
38	BD(1)H26(C10) 26s(100.00%)	0.750722427	0.076870561 Hartree
39	BD(1)C11(C12) 11s(34.90%)p1.86(65.06%)d0.00(0.04%)	0.992640530	-0.082690276 Hartree
40	BD(1)C12(C11) 12s(34.25%)p1.92(65.72%)d0.00(0.04%)	1.003502863	-0.087135356 Hartree
41	BD(2)C11(C12) 11s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.969865906	-0.130094840 Hartree
42	BD(2)C12(C11) 12s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.964514614	-0.129669038 Hartree
43	BD(1)C11(H25) 11s(30.51%)p2.28(69.44%)d0.00(0.06%)	1.240654599	-0.167272469 Hartree
44	BD(1)H25(C11) 25s(100.00%)	0.754809296	0.073350474 Hartree
45	BD(1)C12(C13) 12s(33.16%)p2.01(66.79%)d0.00(0.04%)	0.975426911	-0.078536028 Hartree
46	BD(1)C13(C12) 13s(35.18%)p1.84(64.78%)d0.00(0.04%)	1.022504810	-0.102137049 Hartree
47	BD(1)C12(H24) 12s(32.54%)p2.07(67.41%)d0.00(0.05%)	1.259120637	-0.156947833 Hartree
48	BD(1)H24(C12) 24s(100.00%)	0.750606957	0.086802368 Hartree
49	BD(1)C13(C14) 13s(28.97%)p2.45(70.98%)d0.00(0.05%)	1.082727186	-0.175186532 Hartree
50	BD(1)C14(C13) 14s(40.36%)p1.48(59.56%)d0.00(0.08%)	0.960365536	-0.124676438 Hartree
51	BD(1)C14(O15) 14s(24.42%)p3.09(75.37%)d0.01(0.21%)	0.748530382	-0.101590716 Hartree
52	BD(1)O15(C14) 15s(24.20%)p3.13(75.73%)d0.00(0.07%)	1.418103787	-0.428883942 Hartree
53	BD(1)C14(O23) 14s(35.00%)p1.85(64.88%)d0.00(0.12%)	0.708804003	-0.001027409 Hartree
54	BD(1)O23(C14) 23s(29.08%)p2.43(70.65%)d0.01(0.27%)	1.316307166	-0.436580942 Hartree
55	BD(2)C14(O23) 14s(0.00%)p1.00(99.83%)d0.00(0.17%)	0.772780110	-0.126383738 Hartree
56	BD(2)O23(C14) 23s(0.00%)p1.00(99.78%)d0.00(0.22%)	1.450458270	-0.250389066 Hartree
57	BD(1)O15(C16) 15s(25.41%)p2.93(74.52%)d0.00(0.07%)	1.349358011	-0.425292692 Hartree
58	BD(1)C16(O15) 16s(19.04%)p4.24(80.75%)d0.01(0.21%)	0.689584932	-0.110900928 Hartree
59	BD(1)C16(C17) 16s(28.68%)p2.49(71.28%)d0.00(0.04%)	1.018325287	-0.124458531 Hartree
60	BD(1)C17(C16) 17s(26.54%)p2.77(73.42%)d0.00(0.04%)	0.987584192	-0.109891863 Hartree
61	BD(1)C16(H21) 16s(26.20%)p2.81(73.71%)d0.00(0.09%)	1.212735562	-0.164380784 Hartree
62	BD(1)H21(C16) 21s(100.00%)	0.781607315	0.054046249 Hartree
63	BD(1)C16(H22) 16s(26.20%)p2.81(73.71%)d0.00(0.09%)	1.212735562	-0.164380784 Hartree
64	BD(1)H22(C16) 22s(100.00%)	0.781607315	0.054046249 Hartree
65	BD(1)C17(H18) 17s(24.38%)p3.10(75.55%)d0.00(0.06%)	1.221689138	-0.136123234 Hartree
66	BD(1)H18(C17) 18s(100.00%)	0.765143434	0.072988209 Hartree
67	BD(1)C17(H19) 17s(24.54%)p3.07(75.40%)d0.00(0.06%)	1.238265930	-0.135688296 Hartree
68	BD(1)H19(C17) 19s(100.00%)	0.758057586	0.089201263 Hartree
69	BD(1)C17(H20) 17s(24.54%)p3.07(75.40%)d0.00(0.06%)	1.238265930	-0.135688296 Hartree
70	BD(1)H20(C17) 20s(100.00%)	0.758057586	0.089201263 Hartree
71	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999267579	-10.103134644 Hartree
72	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999452619	-10.041036831 Hartree
73	CR(1)O6 s(100.00%)p0.00(0.00%)	1.999801829	-18.973512013 Hartree
74	CR(1)C7 s(100.00%)	1.999336506	-10.227569589 Hartree
75	CR(1)C8 s(100.00%)p0.00(0.00%)	1.998844623	-10.101042144 Hartree
76	CR(1)C9 s(100.00%)p0.00(0.00%)	1.999085446	-10.084331458 Hartree
77	CR(1)C10 s(100.00%)p0.00(0.00%)	1.999155845	-10.088005715 Hartree
78	CR(1)C11 s(100.00%)p0.00(0.00%)	1.999152730	-10.085705976 Hartree
79	CR(1)C12 s(100.00%)	1.999114511	-10.067821474 Hartree
80	CR(1)C13 s(100.00%)	1.998856145	-10.097488331 Hartree
81	CR(1)C14 s(100.00%)p0.00(0.00%)	1.999319693	-10.219927220 Hartree
82	CR(1)O15 s(100.00%)	1.999813079	-18.988136698 Hartree
83	CR(1)C16 s(100.00%)	1.999215183	-10.134554650 Hartree
84	CR(1)C17 s(100.00%)p0.00(0.00%)	1.999443362	-10.059315924 Hartree
85	CR(1)O23 s(100.00%)p0.00(0.00%)	1.999796619	-18.891441227 Hartree
86	CR(1)O28 s(100.00%)p0.00(0.00%)	1.999814306	-18.890623091 Hartree
87	LP(1)O6 s(65.06%)p0.54(34.91%)d0.00(0.03%)	1.918043990	-0.657384720 Hartree
88	LP(2)O6 s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.793968846	-0.293208984 Hartree
89	LP(1)O15 s(50.37%)p0.98(49.60%)d0.00(0.03%)	1.968605816	-0.605496542 Hartree
90	LP(2)O15 s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.825332791	-0.291460753 Hartree
91	LP(1)O23 s(57.58%)p0.74(42.38%)d0.00(0.03%)	1.963469405	-0.658719137 Hartree
92	LP(2)O23 s(13.44%)p6.43(86.41%)d0.01(0.14%)	1.737804899	-0.325106325 Hartree
93	LP(1)O28 s(63.14%)p0.58(36.83%)d0.00(0.03%)	1.979035648	-0.705431335 Hartree
94	LP(2)O28 s(0.15%)p99.99(99.66%)d1.31(0.19%)	1.851607904	-0.249581508 Hartree
95	RY*(1)C1 s(2.16%)p44.72(96.75%)d0.50(1.09%)	0.003002654	0.754420390 Hartree
96	RY*(2)C1 s(0.00%)p1.00(68.95%)d0.45(31.05%)	0.001482893	1.294913517 Hartree
97	RY*(3)C1 s(44.81%)p0.15(6.91%)d1.08(48.28%)	0.001398377	1.681713847 Hartree
98	RY*(4)C1 s(12.63%)p6.33(79.95%)d0.59(7.41%)	0.001255583	0.769692971 Hartree
99	RY*(5)C1 s(0.00%)p1.00(6.76%)d13.80(93.24%)	0.000759769	1.799423348 Hartree
100	RY*(6)C1 s(2.58%)p2.14(5.52%)d35.67(91.90%)	0.000446805	2.189847889 Hartree
101	RY*(7)C1 s(46.60%)p0.18(8.47%)d0.96(44.93%)	0.000082204	1.970872674 Hartree
102	RY*(8)C1 s(0.00%)p1.00(24.38%)d3.10(75.62%)	0.000023389	1.688533810 Hartree
103	RY*(9)C1 s(89.24%)p0.03(2.65%)d0.09(8.11%)	0.000008196	3.919696076 Hartree
104	RY*(10)C1 s(1.84%)p0.10(0.18%)d53.19(97.98%)	0.000005406	2.144484210 Hartree
105	RY*(1)C2 s(0.91%)p99.99(91.37%)d8.50(7.72%)	0.001442204	0.848553281 Hartree
106	RY*(2)C2 s(0.00%)p1.00(73.23%)d0.37(26.77%)	0.001142075	1.042585460 Hartree
107	RY*(3)C2 s(32.55%)p1.88(61.07%)d0.20(6.38%)	0.000386622	0.900013523 Hartree
108	RY*(4)C2 s(55.96%)p0.64(35.58%)d0.15(8.46%)	0.000168874	1.189856873 Hartree
109	RY*(5)C2 s(5.59%)p1.40(7.85%)d15.49(86.56%)	0.000039441	1.976031973 Hartree
110	RY*(6)C2 s(7.22%)p0.24(1.73%)d12.60(91.05%)	0.000011609	1.995277701 Hartree
111	RY*(7)C2 s(0.00%)p1.00(21.91%)d3.56(78.09%)	0.000018237	1.786471084 Hartree
112	RY*(8)C2 s(97.72%)p0.02(2.05%)d0.00(0.23%)	0.000003610	4.087524089 Hartree
113	RY*(9)C2 s(0.00%)p1.00(4.94%)d19.24(95.06%)	0.000000678	1.823431800 Hartree
114	RY*(10)C2 s(0.05%)p9.47(0.50%)d99.99(99.44%)	0.000003844	2.035718832 Hartree
115	RY*(1)H3 s(100.00%)	0.000718787	0.653517771 Hartree
116	RY*(1)H4 s(100.00%)	0.001423507	0.670316665 Hartree
117	RY*(1)H5 s(100.00%)	0.001423507	0.670316665 Hartree
118	RY*(1)O6 s(59.72%)p0.56(33.50%)d0.11(6.77%)	0.011603309	1.562463195 Hartree
119	RY*(2)O6 s(0.00%)p1.00(97.30%)d0.03(2.70%)	0.002083594	1.141044983 Hartree
120	RY*(3)O6 s(3.83%)p23.41(89.66%)d1.70(6.51%)	0.001644392	1.738682826 Hartree
121	RY*(4)O6 s(6.99%)p5.94(41.49%)d7.37(51.52%)	0.000668748	2.241781807 Hartree
122	RY*(5)O6 s(26.19%)p0.58(15.17%)d2.24(58.64%)	0.000383995	2.293200414 Hartree
123	RY*(6)O6 s(0.00%)p1.00(1.05%)d93.90(98.95%)	0.000247371	1.996861365 Hartree
124	RY*(7)O6 s(6.30%)p2.79(17.56%)d12.09(76.14%)	0.000132264	2.328180471 Hartree
125	RY*(8)O6 s(0.00%)p1.00(1.68%)d58.53(98.32%)	0.000084065	1.948022140 Hartree
126	RY*(9)O6 s(31.87%)p0.08(2.58%)d2.06(65.55%)	0.000038164	2.598510357 Hartree
127	RY*(10)O6 s(65.01%)p0.00(0.26%)d0.53(34.73%)	0.000013532	3.757965458 Hartree
128	RY*(1)C7 s(6.74%)p13.81(93.07%)d0.03(0.19%)	0.017224457	0.847779217 Hartree
129	RY*(2)C7 s(3.34%)p20.68(69.10%)d8.25(27.56%)	0.005578663	1.305240255 Hartree
130	RY*(3)C7 s(2.48%)p9.94(24.69%)d29.31(72.82%)	0.002835204	2.101275654 Hartree
131	RY*(4)C7 s(0.00%)p1.00(0.28%)d99.99(99.72%)	0.002225140	2.111398170 Hartree
132	RY*(5)C7 s(0.00%)p1.00(29.58%)d2.38(70.42%)	0.000838478	1.520564471 Hartree
133	RY*(6)C7 s(55.01%)p0.09(5.13%)d0.72(39.86%)	0.000774907	1.877965015 Hartree
134	RY*(7)C7 s(35.45%)p0.23(8.21%)d1.59(56.35%)	0.000375763	2.546611184 Hartree
135	RY*(8)C7 s(75.26%)p0.00(0.12%)d0.33(24.62%)	0.000164497	2.907236664 Hartree
136	RY*(9)C7 s(0.00%)p1.00(70.31%)d0.42(29.69%)	0.000147130	1.004048808 Hartree
137	RY*(10)C7 s(21.77%)p0.00(0.02%)d3.59(78.22%)	0.000018752	2.454404227 Hartree
138	RY*(1)C8 s(0.40%)p99.99(94.56%)d12.71(5.04%)	0.006149161	1.366541014 Hartree
139	RY*(2)C8 s(1.10%)p89.35(98.04%)d0.78(0.86%)	0.004347930	1.135773166 Hartree
140	RY*(3)C8 s(88.27%)p0.01(0.77%)d0.12(10.96%)	0.000857985	1.186674277 Hartree
141	RY*(4)C8 s(0.00%)p1.00(27.41%)d2.65(72.59%)	0.000820915	1.553685443 Hartree
142	RY*(5)C8 s(0.00%)p1.00(60.99%)d0.64(39.01%)	0.000361989	1.156765106 Hartree
143	RY*(6)C8 s(0.00%)p1.00(11.62%)d7.61(88.38%)	0.000271324	1.713140880 Hartree
144	RY*(7)C8 s(9.36%)p0.25(2.35%)d9.43(88.29%)	0.000178129	2.282200404 Hartree
145	RY*(8)C8 s(3.26%)p1.29(4.22%)d28.35(92.52%)	0.000102667	2.352810338 Hartree
146	RY*(9)C8 s(69.20%)p0.00(0.13%)d0.44(30.67%)	0.000055120	3.672565830 Hartree
147	RY*(10)C8 s(28.46%)p0.00(0.02%)d2.51(71.52%)	0.000011930	2.839534651 Hartree
148	RY*(1)C9 s(0.08%)p99.99(94.87%)d67.19(5.06%)	0.004950540	1.220136020 Hartree
149	RY*(2)C9 s(0.47%)p99.99(97.81%)d3.64(1.72%)	0.003339891	0.748027444 Hartree
150	RY*(3)C9 s(0.00%)p1.00(25.92%)d2.86(74.08%)	0.000613469	1.565012626 Hartree
151	RY*(4)C9 s(0.00%)p1.00(65.01%)d0.54(34.99%)	0.000348089	1.024443357 Hartree
152	RY*(5)C9 s(94.40%)p0.01(0.47%)d0.05(5.13%)	0.000342467	1.115469115 Hartree
153	RY*(6)C9 s(1.44%)p0.66(0.95%)d67.70(97.61%)	0.000091661	2.339663397 Hartree
154	RY*(7)C9 s(62.20%)p0.00(0.05%)d0.61(37.74%)	0.000040586	3.473097210 Hartree
155	RY*(8)C9 s(4.50%)p1.31(5.89%)d19.91(89.61%)	0.000039109	2.193098692 Hartree
156	RY*(9)C9 s(0.00%)p1.00(9.12%)d9.97(90.88%)	0.000006241	1.700307584 Hartree
157	RY*(10)C9 s(36.95%)p0.00(0.05%)d1.71(63.00%)	0.000012683	2.951831949 Hartree
158	RY*(1)C10 s(0.24%)p99.99(92.30%)d31.12(7.46%)	0.004531300	1.240462207 Hartree
159	RY*(2)C10 s(0.02%)p99.99(98.62%)d82.72(1.37%)	0.002616959	0.689474115 Hartree
160	RY*(3)C10 s(0.00%)p1.00(1.15%)d86.00(98.85%)	0.000562417	1.884114539 Hartree
161	RY*(4)C10 s(0.00%)p1.00(86.46%)d0.16(13.54%)	0.000281170	0.731247789 Hartree
162	RY*(5)C10 s(95.08%)p0.00(0.09%)d0.05(4.83%)	0.000218271	1.068343056 Hartree
163	RY*(6)C10 s(1.34%)p1.02(1.36%)d72.72(97.30%)	0.000098187	2.316476947 Hartree
164	RY*(7)C10 s(57.21%)p0.01(0.46%)d0.74(42.33%)	0.000041521	3.441996270 Hartree
165	RY*(8)C10 s(7.20%)p1.01(7.25%)d11.88(85.55%)	0.000013483	2.100571780 Hartree
166	RY*(9)C10 s(0.00%)p1.00(12.43%)d7.04(87.57%)	0.000001472	1.646233849 Hartree
167	RY*(10)C10 s(38.96%)p0.00(0.01%)d1.57(61.03%)	0.000008491	2.955543380 Hartree
168	RY*(1)C11 s(0.57%)p99.99(92.30%)d12.58(7.13%)	0.005106679	1.239402756 Hartree
169	RY*(2)C11 s(0.12%)p99.99(98.23%)d13.67(1.65%)	0.002551784	0.689857418 Hartree
170	RY*(3)C11 s(0.00%)p1.00(1.79%)d54.90(98.21%)	0.000540694	1.879059116 Hartree
171	RY*(4)C11 s(0.00%)p1.00(87.40%)d0.14(12.60%)	0.000322908	0.723926031 Hartree
172	RY*(5)C11 s(94.50%)p0.00(0.13%)d0.06(5.37%)	0.000213714	1.204155553 Hartree
173	RY*(6)C11 s(1.86%)p0.96(1.79%)d51.73(96.34%)	0.000093222	2.292883851 Hartree
174	RY*(7)C11 s(46.29%)p0.01(0.35%)d1.15(53.36%)	0.000037914	3.175620746 Hartree
175	RY*(8)C11 s(50.43%)p0.00(0.00%)d0.98(49.57%)	0.000008163	3.172512256 Hartree
176	RY*(9)C11 s(6.27%)p1.16(7.29%)d13.79(86.44%)	0.000011927	2.087377224 Hartree
177	RY*(10)C11 s(0.00%)p1.00(10.85%)d8.22(89.15%)	0.000001032	1.668157351 Hartree
178	RY*(1)C12 s(0.08%)p99.99(94.32%)d67.06(5.60%)	0.004741407	1.255075509 Hartree
179	RY*(2)C12 s(2.32%)p41.05(95.29%)d1.03(2.39%)	0.002599586	0.962081481 Hartree
180	RY*(3)C12 s(0.00%)p1.00(16.45%)d5.08(83.55%)	0.000577547	1.694291752 Hartree
181	RY*(4)C12 s(0.00%)p1.00(70.83%)d0.41(29.17%)	0.000445152	0.976203151 Hartree
182	RY*(5)C12 s(96.38%)p0.03(2.84%)d0.01(0.78%)	0.000409887	1.053691344 Hartree
183	RY*(6)C12 s(1.16%)p1.59(1.84%)d83.47(96.99%)	0.000099111	2.375674261 Hartree
184	RY*(7)C12 s(69.02%)p0.00(0.04%)d0.45(30.94%)	0.000043641	3.616260058 Hartree
185	RY*(8)C12 s(0.00%)p1.00(12.75%)d6.84(87.25%)	0.000037301	1.664192033 Hartree
186	RY*(9)C12 s(0.09%)p64.14(5.66%)d99.99(94.26%)	0.000039891	2.264562057 Hartree
187	RY*(10)C12 s(30.99%)p0.00(0.09%)d2.22(68.92%)	0.000011450	2.823094036 Hartree
188	RY*(1)C13 s(0.07%)p99.99(94.15%)d82.18(5.78%)	0.005388826	1.367138268 Hartree
189	RY*(2)C13 s(1.34%)p73.08(97.57%)d0.82(1.10%)	0.003430710	1.152969082 Hartree
190	RY*(3)C13 s(91.65%)p0.01(0.75%)d0.08(7.60%)	0.001104490	1.139367760 Hartree
191	RY*(4)C13 s(0.00%)p1.00(11.36%)d7.80(88.64%)	0.000764614	1.751597491 Hartree
192	RY*(5)C13 s(0.00%)p1.00(3.13%)d30.93(96.87%)	0.000296917	1.812048151 Hartree
193	RY*(6)C13 s(0.00%)p1.00(85.53%)d0.17(14.47%)	0.000299780	0.862167970 Hartree
194	RY*(7)C13 s(6.79%)p0.25(1.71%)d13.47(91.50%)	0.000212648	2.350758855 Hartree
195	RY*(8)C13 s(7.05%)p0.75(5.29%)d12.43(87.65%)	0.000108977	2.403840689 Hartree
196	RY*(9)C13 s(74.07%)p0.01(0.60%)d0.34(25.33%)	0.000043794	3.777689275 Hartree
197	RY*(10)C13 s(19.06%)p0.00(0.02%)d4.24(80.91%)	0.000012971	2.667870578 Hartree
198	RY*(1)C14 s(9.30%)p9.41(87.54%)d0.34(3.16%)	0.012510411	0.823889644 Hartree
199	RY*(2)C14 s(0.32%)p99.99(72.51%)d83.75(27.17%)	0.008280989	1.353153705 Hartree
200	RY*(3)C14 s(3.46%)p7.18(24.84%)d20.73(71.70%)	0.002695197	2.091607397 Hartree
201	RY*(4)C14 s(0.00%)p1.00(5.90%)d15.95(94.10%)	0.002363651	2.013985768 Hartree
202	RY*(5)C14 s(55.21%)p0.17(9.41%)d0.64(35.39%)	0.001232453	1.872760902 Hartree
203	RY*(6)C14 s(0.00%)p1.00(15.36%)d5.51(84.64%)	0.000754316	1.736360429 Hartree
204	RY*(7)C14 s(56.79%)p0.03(1.44%)d0.74(41.77%)	0.000249578	1.953649778 Hartree
205	RY*(8)C14 s(42.18%)p0.10(4.13%)d1.27(53.69%)	0.000149861	3.287021653 Hartree
206	RY*(9)C14 s(0.00%)p1.00(78.91%)d0.27(21.09%)	0.000108637	0.882974107 Hartree
207	RY*(10)C14 s(32.96%)p0.01(0.33%)d2.02(66.71%)	0.000020794	2.594614092 Hartree
208	RY*(1)O15 s(96.36%)p0.00(0.15%)d0.04(3.49%)	0.003323775	1.838398499 Hartree
209	RY*(2)O15 s(0.57%)p99.99(93.19%)d10.97(6.24%)	0.002244219	1.286882610 Hartree
210	RY*(3)O15 s(0.00%)p1.00(96.42%)d0.04(3.58%)	0.001677584	1.091276452 Hartree
211	RY*(4)O15 s(0.11%)p99.99(90.99%)d79.68(8.90%)	0.000606380	1.622335217 Hartree
212	RY*(5)O15 s(0.00%)p1.00(1.89%)d52.04(98.11%)	0.000102359	1.966516043 Hartree
213	RY*(6)O15 s(24.17%)p0.41(10.00%)d2.72(65.83%)	0.000042729	2.547239809 Hartree
214	RY*(7)O15 s(3.46%)p1.27(4.40%)d26.60(92.13%)	0.000027347	2.387460903 Hartree
215	RY*(8)O15 s(74.43%)p0.02(1.13%)d0.33(24.44%)	0.000019875	3.622028547 Hartree
216	RY*(9)O15 s(0.00%)p1.00(1.76%)d55.83(98.24%)	0.000016064	1.880836685 Hartree
217	RY*(10)O15 s(0.92%)p0.33(0.30%)d99.99(98.78%)	0.000004663	2.036159142 Hartree
218	RY*(1)C16 s(2.73%)p35.20(96.28%)d0.36(0.99%)	0.002202151	0.865267197 Hartree
219	RY*(2)C16 s(42.38%)p0.85(36.05%)d0.51(21.57%)	0.001813672	1.391285434 Hartree
220	RY*(3)C16 s(0.00%)p1.00(48.00%)d1.08(52.00%)	0.001432234	1.257444238 Hartree
221	RY*(4)C16 s(3.29%)p12.07(39.68%)d17.34(57.03%)	0.001058387	1.512682359 Hartree
222	RY*(5)C16 s(0.00%)p1.00(22.68%)d3.41(77.32%)	0.000953367	1.894782316 Hartree
223	RY*(6)C16 s(11.61%)p1.58(18.39%)d6.03(70.00%)	0.000414968	1.759151667 Hartree
224	RY*(7)C16 s(8.89%)p0.19(1.67%)d10.06(89.44%)	0.000237865	2.105591371 Hartree
225	RY*(8)C16 s(39.44%)p0.20(7.96%)d1.33(52.59%)	0.000073914	1.915067518 Hartree
226	RY*(9)C16 s(0.00%)p1.00(29.44%)d2.40(70.56%)	0.000034738	1.515647894 Hartree
227	RY*(10)C16 s(91.53%)p0.00(0.40%)d0.09(8.07%)	0.000007832	4.051686906 Hartree
228	RY*(1)C17 s(0.07%)p99.99(94.22%)d86.08(5.71%)	0.002153295	0.752145732 Hartree
229	RY*(2)C17 s(0.00%)p1.00(81.88%)d0.22(18.12%)	0.001390848	0.899144762 Hartree
230	RY*(3)C17 s(22.83%)p3.35(76.52%)d0.03(0.65%)	0.000416103	0.719869672 Hartree
231	RY*(4)C17 s(37.78%)p0.45(17.02%)d1.20(45.20%)	0.000121108	1.581314000 Hartree
232	RY*(5)C17 s(0.00%)p1.00(17.43%)d4.74(82.57%)	0.000042804	1.808799986 Hartree
233	RY*(6)C17 s(42.16%)p0.19(8.13%)d1.18(49.71%)	0.000029150	1.880756648 Hartree
234	RY*(7)C17 s(14.08%)p0.06(0.83%)d6.04(85.09%)	0.000021388	2.439636580 Hartree
235	RY*(8)C17 s(81.89%)p0.04(3.20%)d0.18(14.91%)	0.000001689	3.505498909 Hartree
236	RY*(9)C17 s(0.00%)p1.00(0.76%)d99.99(99.24%)	0.000000288	1.882566920 Hartree
237	RY*(10)C17 s(1.20%)p0.20(0.24%)d82.27(98.56%)	0.000000769	2.023627452 Hartree
238	RY*(1)H18 s(100.00%)	0.000844409	0.633997929 Hartree
239	RY*(1)H19 s(100.00%)	0.001364898	0.641457083 Hartree
240	RY*(1)H20 s(100.00%)	0.001364898	0.641457083 Hartree
241	RY*(1)H21 s(100.00%)	0.002496319	0.685825572 Hartree
242	RY*(1)H22 s(100.00%)	0.002496319	0.685825572 Hartree
243	RY*(1)O23 s(56.39%)p0.65(36.58%)d0.12(7.03%)	0.008899849	1.738905053 Hartree
244	RY*(2)O23 s(0.91%)p99.99(98.38%)d0.78(0.71%)	0.001968590	1.277763413 Hartree
245	RY*(3)O23 s(28.20%)p2.21(62.32%)d0.34(9.48%)	0.000829472	1.837132047 Hartree
246	RY*(4)O23 s(0.00%)p1.00(98.74%)d0.01(1.26%)	0.000631790	1.078631477 Hartree
247	RY*(5)O23 s(9.76%)p0.01(0.12%)d9.24(90.13%)	0.000192771	2.225925326 Hartree
248	RY*(6)O23 s(21.09%)p0.10(2.12%)d3.64(76.79%)	0.000114025	2.570280973 Hartree
249	RY*(7)O23 s(0.00%)p1.00(1.09%)d90.81(98.91%)	0.000078265	1.859250088 Hartree
250	RY*(8)O23 s(0.00%)p1.00(0.39%)d99.99(99.61%)	0.000029523	1.821061912 Hartree
251	RY*(9)O23 s(82.79%)p0.00(0.24%)d0.20(16.97%)	0.000017154	3.597368757 Hartree
252	RY*(10)O23 s(0.76%)p1.04(0.79%)d99.99(98.45%)	0.000026295	2.046796174 Hartree
253	RY*(1)H24 s(100.00%)	0.001293015	0.764468337 Hartree
254	RY*(1)H25 s(100.00%)	0.000764483	0.538651958 Hartree
255	RY*(1)H26 s(100.00%)	0.000704798	0.542747697 Hartree
256	RY*(1)H27 s(100.00%)	0.001733190	0.572747187 Hartree
257	RY*(1)O28 s(1.89%)p51.63(97.40%)d0.38(0.71%)	0.001209609	1.255068742 Hartree
258	RY*(2)O28 s(0.00%)p1.00(99.47%)d0.01(0.53%)	0.000542747	1.020434578 Hartree
259	RY*(3)O28 s(55.53%)p0.01(0.34%)d0.79(44.14%)	0.000234535	2.351620924 Hartree
260	RY*(4)O28 s(1.89%)p31.27(59.22%)d20.54(38.89%)	0.000120593	1.630269886 Hartree
261	RY*(5)O28 s(32.98%)p0.19(6.23%)d1.84(60.79%)	0.000081440	1.968852683 Hartree
262	RY*(6)O28 s(85.62%)p0.13(11.28%)d0.04(3.10%)	0.000047614	2.347702853 Hartree
263	RY*(7)O28 s(0.00%)p1.00(0.20%)d99.99(99.80%)	0.000024709	1.821186043 Hartree
264	RY*(8)O28 s(0.00%)p1.00(0.60%)d99.99(99.40%)	0.000003288	1.870940318 Hartree
265	RY*(9)O28 s(20.00%)p1.23(24.56%)d2.77(55.44%)	0.000007967	2.851088192 Hartree
266	RY*(10)O28 s(2.12%)p0.71(1.50%)d45.42(96.38%)	0.000005580	2.007497715 Hartree
267	RY*(1)H29 s(100.00%)	0.002610512	0.643720982 Hartree
268	RY*(1)H30 s(100.00%)	0.002610512	0.643720982 Hartree

Natural Bond Orbitals

Display Range		- / 268
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	10611, 10612	1.989139498	-0.581811789 Hartree
2	BD(1)C1-O6	10613, 10614	1.982964250	-0.679799729 Hartree
3	BD(1)C1-H29	10615, 10616	1.986639177	-0.494012857 Hartree
4	BD(1)C1-H30	10617, 10618	1.986639178	-0.494012857 Hartree
5	BD(1)C2-H3	10619, 10620	1.981719432	-0.491128907 Hartree
6	BD(1)C2-H4	10621, 10622	1.990616739	-0.483471683 Hartree
7	BD(1)C2-H5	10623, 10624	1.990616739	-0.483471683 Hartree
8	BD(1)O6-C7	10625, 10626	1.986323298	-0.718534031 Hartree
9	BD(1)C7-C8	10627, 10628	1.978867863	-0.663109995 Hartree
10	BD(1)C7-O28	10629, 10630	1.996085853	-0.982708493 Hartree
11	BD(2)C7-O28	10631, 10632	1.980592227	-0.353041225 Hartree
12	BD(1)C8-C9	10633, 10634	1.974920932	-0.705632258 Hartree
13	BD(1)C8-C13	10635, 10636	1.974313110	-0.715419601 Hartree
14	BD(2)C8-C13	10637, 10638	1.621198328	-0.270109136 Hartree
15	BD(1)C9-C10	10639, 10640	1.981378690	-0.697647157 Hartree
16	BD(2)C9-C10	10641, 10642	1.627999668	-0.262536355 Hartree
17	BD(1)C9-H27	10643, 10644	1.981815890	-0.534671506 Hartree
18	BD(1)C10-C11	10645, 10646	1.984831660	-0.698394964 Hartree
19	BD(1)C10-H26	10647, 10648	1.984353966	-0.543930210 Hartree
20	BD(1)C11-C12	10649, 10650	1.981198755	-0.695583430 Hartree
21	BD(2)C11-C12	10651, 10652	1.633072046	-0.263765124 Hartree
22	BD(1)C11-H25	10653, 10654	1.984737152	-0.544541144 Hartree
23	BD(1)C12-C13	10655, 10656	1.976704606	-0.703454208 Hartree
24	BD(1)C12-H24	10657, 10658	1.973084853	-0.550753620 Hartree
25	BD(1)C13-C14	10659, 10660	1.981056301	-0.663889804 Hartree
26	BD(1)C14-O15	10661, 10662	1.985960172	-0.745193489 Hartree
27	BD(1)C14-O23	10663, 10664	1.988582176	-0.939630573 Hartree
28	BD(2)C14-O23	10665, 10666	1.971287779	-0.361124119 Hartree
29	BD(1)O15-C16	10667, 10668	1.989914706	-0.745776621 Hartree
30	BD(1)C16-C17	10669, 10670	1.989725150	-0.607085811 Hartree
31	BD(1)C16-H21	10671, 10672	1.973160731	-0.535666332 Hartree
32	BD(1)C16-H22	10673, 10674	1.973160732	-0.535666332 Hartree
33	BD(1)C17-H18	10675, 10676	1.982141876	-0.510397035 Hartree
34	BD(1)C17-H19	10677, 10678	1.989742449	-0.503864141 Hartree
35	BD(1)C17-H20	10679, 10680	1.989742450	-0.503864141 Hartree
36	CR(1)C1	10681	1.999267579	-10.103134644 Hartree
37	CR(1)C2	10682	1.999452619	-10.041036831 Hartree
38	CR(1)O6	10683	1.999801829	-18.973512013 Hartree
39	CR(1)C7	10684	1.999336506	-10.227569589 Hartree
40	CR(1)C8	10685	1.998844623	-10.101042144 Hartree
41	CR(1)C9	10686	1.999085446	-10.084331458 Hartree
42	CR(1)C10	10687	1.999155845	-10.088005715 Hartree
43	CR(1)C11	10688	1.999152730	-10.085705976 Hartree
44	CR(1)C12	10689	1.999114511	-10.067821474 Hartree
45	CR(1)C13	10690	1.998856145	-10.097488331 Hartree
46	CR(1)C14	10691	1.999319693	-10.219927220 Hartree
47	CR(1)O15	10692	1.999813079	-18.988136698 Hartree
48	CR(1)C16	10693	1.999215183	-10.134554650 Hartree
49	CR(1)C17	10694	1.999443362	-10.059315924 Hartree
50	CR(1)O23	10695	1.999796619	-18.891441227 Hartree
51	CR(1)O28	10696	1.999814306	-18.890623091 Hartree
52	LP(1)O6	10697	1.918043989	-0.657384719 Hartree
53	LP(2)O6	10698	1.793968846	-0.293208984 Hartree
54	LP(1)O15	10699	1.968605816	-0.605496542 Hartree
55	LP(2)O15	10700	1.825332791	-0.291460753 Hartree
56	LP(1)O23	10701	1.963469405	-0.658719137 Hartree
57	LP(2)O23	10702	1.737804898	-0.325106325 Hartree
58	LP(1)O28	10703	1.979035648	-0.705431335 Hartree
59	LP(2)O28	10704	1.851607904	-0.249581508 Hartree
60	RY*(1)C1	10705	0.003002654	0.754420390 Hartree
61	RY*(2)C1	10706	0.001482893	1.294913517 Hartree
62	RY*(3)C1	10707	0.001398377	1.681713847 Hartree
63	RY*(4)C1	10708	0.001255583	0.769692971 Hartree
64	RY*(5)C1	10709	0.000759769	1.799423348 Hartree
65	RY*(6)C1	10710	0.000446805	2.189847889 Hartree
66	RY*(7)C1	10711	0.000082204	1.970872674 Hartree
67	RY*(8)C1	10712	0.000023389	1.688533810 Hartree
68	RY*(9)C1	10713	0.000008196	3.919696076 Hartree
69	RY*(10)C1	10714	0.000005406	2.144484210 Hartree
70	RY*(1)C2	10715	0.001442204	0.848553281 Hartree
71	RY*(2)C2	10716	0.001142075	1.042585460 Hartree
72	RY*(3)C2	10717	0.000386622	0.900013523 Hartree
73	RY*(4)C2	10718	0.000168874	1.189856873 Hartree
74	RY*(5)C2	10719	0.000039441	1.976031973 Hartree
75	RY*(6)C2	10720	0.000011609	1.995277701 Hartree
76	RY*(7)C2	10721	0.000018237	1.786471084 Hartree
77	RY*(8)C2	10722	0.000003610	4.087524089 Hartree
78	RY*(9)C2	10723	0.000000678	1.823431800 Hartree
79	RY*(10)C2	10724	0.000003844	2.035718832 Hartree
80	RY*(1)H3	10725	0.000718787	0.653517771 Hartree
81	RY*(1)H4	10726	0.001423507	0.670316665 Hartree
82	RY*(1)H5	10727	0.001423507	0.670316665 Hartree
83	RY*(1)O6	10728	0.011603309	1.562463195 Hartree
84	RY*(2)O6	10729	0.002083594	1.141044983 Hartree
85	RY*(3)O6	10730	0.001644392	1.738682826 Hartree
86	RY*(4)O6	10731	0.000668748	2.241781807 Hartree
87	RY*(5)O6	10732	0.000383995	2.293200414 Hartree
88	RY*(6)O6	10733	0.000247371	1.996861365 Hartree
89	RY*(7)O6	10734	0.000132264	2.328180471 Hartree
90	RY*(8)O6	10735	0.000084065	1.948022140 Hartree
91	RY*(9)O6	10736	0.000038164	2.598510357 Hartree
92	RY*(10)O6	10737	0.000013532	3.757965458 Hartree
93	RY*(1)C7	10738	0.017224457	0.847779217 Hartree
94	RY*(2)C7	10739	0.005578663	1.305240255 Hartree
95	RY*(3)C7	10740	0.002835204	2.101275654 Hartree
96	RY*(4)C7	10741	0.002225140	2.111398170 Hartree
97	RY*(5)C7	10742	0.000838478	1.520564471 Hartree
98	RY*(6)C7	10743	0.000774907	1.877965015 Hartree
99	RY*(7)C7	10744	0.000375763	2.546611184 Hartree
100	RY*(8)C7	10745	0.000164497	2.907236664 Hartree
101	RY*(9)C7	10746	0.000147130	1.004048808 Hartree
102	RY*(10)C7	10747	0.000018752	2.454404227 Hartree
103	RY*(1)C8	10748	0.006149161	1.366541014 Hartree
104	RY*(2)C8	10749	0.004347930	1.135773166 Hartree
105	RY*(3)C8	10750	0.000857985	1.186674277 Hartree
106	RY*(4)C8	10751	0.000820915	1.553685443 Hartree
107	RY*(5)C8	10752	0.000361989	1.156765106 Hartree
108	RY*(6)C8	10753	0.000271324	1.713140880 Hartree
109	RY*(7)C8	10754	0.000178129	2.282200404 Hartree
110	RY*(8)C8	10755	0.000102667	2.352810338 Hartree
111	RY*(9)C8	10756	0.000055120	3.672565830 Hartree
112	RY*(10)C8	10757	0.000011930	2.839534651 Hartree
113	RY*(1)C9	10758	0.004950540	1.220136020 Hartree
114	RY*(2)C9	10759	0.003339891	0.748027444 Hartree
115	RY*(3)C9	10760	0.000613469	1.565012626 Hartree
116	RY*(4)C9	10761	0.000348089	1.024443357 Hartree
117	RY*(5)C9	10762	0.000342467	1.115469115 Hartree
118	RY*(6)C9	10763	0.000091661	2.339663397 Hartree
119	RY*(7)C9	10764	0.000040586	3.473097210 Hartree
120	RY*(8)C9	10765	0.000039109	2.193098692 Hartree
121	RY*(9)C9	10766	0.000006241	1.700307584 Hartree
122	RY*(10)C9	10767	0.000012683	2.951831949 Hartree
123	RY*(1)C10	10768	0.004531300	1.240462207 Hartree
124	RY*(2)C10	10769	0.002616959	0.689474115 Hartree
125	RY*(3)C10	10770	0.000562417	1.884114539 Hartree
126	RY*(4)C10	10771	0.000281170	0.731247789 Hartree
127	RY*(5)C10	10772	0.000218271	1.068343056 Hartree
128	RY*(6)C10	10773	0.000098187	2.316476947 Hartree
129	RY*(7)C10	10774	0.000041521	3.441996270 Hartree
130	RY*(8)C10	10775	0.000013483	2.100571780 Hartree
131	RY*(9)C10	10776	0.000001472	1.646233849 Hartree
132	RY*(10)C10	10777	0.000008491	2.955543380 Hartree
133	RY*(1)C11	10778	0.005106679	1.239402756 Hartree
134	RY*(2)C11	10779	0.002551784	0.689857418 Hartree
135	RY*(3)C11	10780	0.000540694	1.879059116 Hartree
136	RY*(4)C11	10781	0.000322908	0.723926031 Hartree
137	RY*(5)C11	10782	0.000213714	1.204155553 Hartree
138	RY*(6)C11	10783	0.000093222	2.292883851 Hartree
139	RY*(7)C11	10784	0.000037914	3.175620746 Hartree
140	RY*(8)C11	10785	0.000008163	3.172512256 Hartree
141	RY*(9)C11	10786	0.000011927	2.087377224 Hartree
142	RY*(10)C11	10787	0.000001032	1.668157351 Hartree
143	RY*(1)C12	10788	0.004741407	1.255075509 Hartree
144	RY*(2)C12	10789	0.002599586	0.962081481 Hartree
145	RY*(3)C12	10790	0.000577547	1.694291752 Hartree
146	RY*(4)C12	10791	0.000445152	0.976203151 Hartree
147	RY*(5)C12	10792	0.000409887	1.053691344 Hartree
148	RY*(6)C12	10793	0.000099111	2.375674261 Hartree
149	RY*(7)C12	10794	0.000043641	3.616260058 Hartree
150	RY*(8)C12	10795	0.000037301	1.664192033 Hartree
151	RY*(9)C12	10796	0.000039891	2.264562057 Hartree
152	RY*(10)C12	10797	0.000011450	2.823094036 Hartree
153	RY*(1)C13	10798	0.005388826	1.367138268 Hartree
154	RY*(2)C13	10799	0.003430710	1.152969082 Hartree
155	RY*(3)C13	10800	0.001104490	1.139367760 Hartree
156	RY*(4)C13	10801	0.000764614	1.751597491 Hartree
157	RY*(5)C13	10802	0.000296917	1.812048151 Hartree
158	RY*(6)C13	10803	0.000299780	0.862167970 Hartree
159	RY*(7)C13	10804	0.000212648	2.350758855 Hartree
160	RY*(8)C13	10805	0.000108977	2.403840689 Hartree
161	RY*(9)C13	10806	0.000043794	3.777689275 Hartree
162	RY*(10)C13	10807	0.000012971	2.667870578 Hartree
163	RY*(1)C14	10808	0.012510411	0.823889644 Hartree
164	RY*(2)C14	10809	0.008280989	1.353153705 Hartree
165	RY*(3)C14	10810	0.002695197	2.091607397 Hartree
166	RY*(4)C14	10811	0.002363651	2.013985768 Hartree
167	RY*(5)C14	10812	0.001232453	1.872760902 Hartree
168	RY*(6)C14	10813	0.000754316	1.736360429 Hartree
169	RY*(7)C14	10814	0.000249578	1.953649778 Hartree
170	RY*(8)C14	10815	0.000149861	3.287021653 Hartree
171	RY*(9)C14	10816	0.000108637	0.882974107 Hartree
172	RY*(10)C14	10817	0.000020794	2.594614092 Hartree
173	RY*(1)O15	10818	0.003323775	1.838398499 Hartree
174	RY*(2)O15	10819	0.002244219	1.286882610 Hartree
175	RY*(3)O15	10820	0.001677584	1.091276452 Hartree
176	RY*(4)O15	10821	0.000606380	1.622335217 Hartree
177	RY*(5)O15	10822	0.000102359	1.966516043 Hartree
178	RY*(6)O15	10823	0.000042729	2.547239809 Hartree
179	RY*(7)O15	10824	0.000027347	2.387460903 Hartree
180	RY*(8)O15	10825	0.000019875	3.622028547 Hartree
181	RY*(9)O15	10826	0.000016064	1.880836685 Hartree
182	RY*(10)O15	10827	0.000004663	2.036159142 Hartree
183	RY*(1)C16	10828	0.002202151	0.865267197 Hartree
184	RY*(2)C16	10829	0.001813672	1.391285434 Hartree
185	RY*(3)C16	10830	0.001432234	1.257444238 Hartree
186	RY*(4)C16	10831	0.001058387	1.512682359 Hartree
187	RY*(5)C16	10832	0.000953367	1.894782316 Hartree
188	RY*(6)C16	10833	0.000414968	1.759151667 Hartree
189	RY*(7)C16	10834	0.000237865	2.105591371 Hartree
190	RY*(8)C16	10835	0.000073914	1.915067518 Hartree
191	RY*(9)C16	10836	0.000034738	1.515647894 Hartree
192	RY*(10)C16	10837	0.000007832	4.051686906 Hartree
193	RY*(1)C17	10838	0.002153295	0.752145732 Hartree
194	RY*(2)C17	10839	0.001390848	0.899144762 Hartree
195	RY*(3)C17	10840	0.000416103	0.719869672 Hartree
196	RY*(4)C17	10841	0.000121108	1.581314000 Hartree
197	RY*(5)C17	10842	0.000042804	1.808799986 Hartree
198	RY*(6)C17	10843	0.000029150	1.880756648 Hartree
199	RY*(7)C17	10844	0.000021388	2.439636580 Hartree
200	RY*(8)C17	10845	0.000001689	3.505498909 Hartree
201	RY*(9)C17	10846	0.000000288	1.882566920 Hartree
202	RY*(10)C17	10847	0.000000769	2.023627452 Hartree
203	RY*(1)H18	10848	0.000844409	0.633997929 Hartree
204	RY*(1)H19	10849	0.001364898	0.641457083 Hartree
205	RY*(1)H20	10850	0.001364898	0.641457083 Hartree
206	RY*(1)H21	10851	0.002496319	0.685825572 Hartree
207	RY*(1)H22	10852	0.002496319	0.685825572 Hartree
208	RY*(1)O23	10853	0.008899849	1.738905053 Hartree
209	RY*(2)O23	10854	0.001968590	1.277763413 Hartree
210	RY*(3)O23	10855	0.000829472	1.837132047 Hartree
211	RY*(4)O23	10856	0.000631790	1.078631477 Hartree
212	RY*(5)O23	10857	0.000192771	2.225925326 Hartree
213	RY*(6)O23	10858	0.000114025	2.570280973 Hartree
214	RY*(7)O23	10859	0.000078265	1.859250088 Hartree
215	RY*(8)O23	10860	0.000029523	1.821061912 Hartree
216	RY*(9)O23	10861	0.000017154	3.597368757 Hartree
217	RY*(10)O23	10862	0.000026295	2.046796174 Hartree
218	RY*(1)H24	10863	0.001293015	0.764468337 Hartree
219	RY*(1)H25	10864	0.000764483	0.538651958 Hartree
220	RY*(1)H26	10865	0.000704798	0.542747697 Hartree
221	RY*(1)H27	10866	0.001733190	0.572747187 Hartree
222	RY*(1)O28	10867	0.001209609	1.255068742 Hartree
223	RY*(2)O28	10868	0.000542747	1.020434578 Hartree
224	RY*(3)O28	10869	0.000234535	2.351620924 Hartree
225	RY*(4)O28	10870	0.000120593	1.630269886 Hartree
226	RY*(5)O28	10871	0.000081440	1.968852683 Hartree
227	RY*(6)O28	10872	0.000047614	2.347702853 Hartree
228	RY*(7)O28	10873	0.000024709	1.821186043 Hartree
229	RY*(8)O28	10874	0.000003288	1.870940318 Hartree
230	RY*(9)O28	10875	0.000007967	2.851088192 Hartree
231	RY*(10)O28	10876	0.000005580	2.007497715 Hartree
232	RY*(1)H29	10877	0.002610512	0.643720982 Hartree
233	RY*(1)H30	10878	0.002610512	0.643720982 Hartree
234	BD*(1)C1-C2		0.009689375	0.389517259 Hartree
235	BD*(1)C1-O6		0.075992837	0.230251042 Hartree
236	BD*(1)C1-H29		0.017559434	0.481188689 Hartree
237	BD*(1)C1-H30		0.017559434	0.481188689 Hartree
238	BD*(1)C2-H3		0.003540867	0.470063961 Hartree
239	BD*(1)C2-H4		0.007940487	0.476986149 Hartree
240	BD*(1)C2-H5		0.007940487	0.476986149 Hartree
241	BD*(1)O6-C7		0.132181558	0.213316457 Hartree
242	BD*(1)C7-C8		0.053546218	0.365401516 Hartree
243	BD*(1)C7-O28		0.014204398	0.494580373 Hartree
244	BD*(2)C7-O28		0.240788393	-0.012288055 Hartree
245	BD*(1)C8-C9		0.016901200	0.519327760 Hartree
246	BD*(1)C8-C13		0.026974495	0.529620198 Hartree
247	BD*(2)C8-C13		0.419054166	0.002268663 Hartree
248	BD*(1)C9-C10		0.012336988	0.519039101 Hartree
249	BD*(2)C9-C10		0.288917502	0.005830543 Hartree
250	BD*(1)C9-H27		0.011890819	0.464616908 Hartree
251	BD*(1)C10-C11		0.014172490	0.515559306 Hartree
252	BD*(1)C10-H26		0.010322425	0.453334538 Hartree
253	BD*(1)C11-C12		0.014944638	0.525757799 Hartree
254	BD*(2)C11-C12		0.301308474	0.004001246 Hartree
255	BD*(1)C11-H25		0.010726743	0.450619150 Hartree
256	BD*(1)C12-C13		0.021227115	0.522781130 Hartree
257	BD*(1)C12-H24		0.036642741	0.480608155 Hartree
258	BD*(1)C13-C14		0.062036419	0.364026834 Hartree
259	BD*(1)C14-O15		0.180673995	0.214718830 Hartree
260	BD*(1)C14-O23		0.036528992	0.502022223 Hartree
261	BD*(2)C14-O23		0.251950601	-0.015648686 Hartree
262	BD*(1)O15-C16		0.049028236	0.209583000 Hartree
263	BD*(1)C16-C17		0.016184328	0.372735417 Hartree
264	BD*(1)C16-H21		0.021182145	0.425331797 Hartree
265	BD*(1)C16-H22		0.021182145	0.425331797 Hartree
266	BD*(1)C17-H18		0.004690696	0.447262009 Hartree
267	BD*(1)C17-H19		0.006581066	0.457377109 Hartree
268	BD*(1)C17-H20		0.006581066	0.457377109 Hartree

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WebMO Job Summary

610697: C12H14O4, 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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