WebMO Job Summary

Overview

Quantity	Value
Route	#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₁₄H₁₂O₂
Symmetry	C1
Basis	6-31G(d)
RHF Energy	-686.86266167 Hartree
MP2 Energy	-688.99414168058 Hartree
Dipole Moment	4.4095 Debye
Server	batch (273023)
CPU time	578 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	0.8286482	0.02764072871
b	0.3845143	0.01282601646
c	0.3146895	0.01049691183

Partial Charges

Atom	Symbol	Charge
1	C	0.099912
2	C	0.501927
3	C	-0.098716
4	C	-0.166111
5	C	-0.214714
6	C	-0.176585
7	C	-0.220038
8	C	-0.182572
9	H	0.230720
10	H	0.211727
11	H	0.215742
12	H	0.213223
13	H	0.256066
14	O	-0.613742
15	C	0.012830
16	C	-0.207555
17	C	-0.196532
18	C	-0.200496
19	C	-0.199234
20	C	-0.225260
21	H	0.203474
22	H	0.205235
23	H	0.205367
24	H	0.207901
25	H	0.228779
26	O	-0.760005
27	H	0.479250
28	H	0.189407

Molecular Orbitals

Display Range		- / 264
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-20.57056 Hartree
2	-	2	-20.55522 Hartree
3	-	2	-11.35057 Hartree
4	-	2	-11.30062 Hartree
5	-	2	-11.26187 Hartree
6	-	2	-11.25993 Hartree
7	-	2	-11.25735 Hartree
8	-	2	-11.25531 Hartree
9	-	2	-11.25120 Hartree
10	-	2	-11.24949 Hartree
11	-	2	-11.24800 Hartree
12	-	2	-11.24383 Hartree
13	-	2	-11.24254 Hartree
14	-	2	-11.24166 Hartree
15	-	2	-11.24067 Hartree
16	-	2	-11.23947 Hartree
17	-	2	-1.40266 Hartree
18	-	2	-1.34564 Hartree
19	-	2	-1.16868 Hartree
20	-	2	-1.15549 Hartree
21	-	2	-1.06437 Hartree
22	-	2	-1.03513 Hartree
23	-	2	-1.02881 Hartree
24	-	2	-1.01707 Hartree
25	-	2	-0.95370 Hartree
26	-	2	-0.86909 Hartree
27	-	2	-0.84049 Hartree
28	-	2	-0.83300 Hartree
29	-	2	-0.81030 Hartree
30	-	2	-0.76540 Hartree
31	-	2	-0.73037 Hartree
32	-	2	-0.70540 Hartree
33	-	2	-0.69172 Hartree
34	-	2	-0.66061 Hartree
35	-	2	-0.65454 Hartree
36	-	2	-0.63816 Hartree
37	-	2	-0.62718 Hartree
38	-	2	-0.62070 Hartree
39	-	2	-0.60351 Hartree
40	-	2	-0.60153 Hartree
41	-	2	-0.58916 Hartree
42	-	2	-0.57719 Hartree
43	-	2	-0.54970 Hartree
44	-	2	-0.53465 Hartree
45	-	2	-0.51988 Hartree
46	-	2	-0.51400 Hartree
47	-	2	-0.50772 Hartree
48	-	2	-0.49940 Hartree
49	-	2	-0.49882 Hartree
50	-	2	-0.49269 Hartree
51	-	2	-0.44828 Hartree
52	-	2	-0.42944 Hartree
53	-	2	-0.35391 Hartree
54	-	2	-0.34768 Hartree
55	-	2	-0.33768 Hartree
56	-	2	-0.32986 Hartree
57	-	0	0.07019 Hartree
58	-	0	0.12549 Hartree
59	-	0	0.13464 Hartree
60	-	0	0.13827 Hartree
61	-	0	0.20126 Hartree
62	-	0	0.22813 Hartree
63	-	0	0.23741 Hartree
64	-	0	0.25829 Hartree
65	-	0	0.27846 Hartree
66	-	0	0.28717 Hartree
67	-	0	0.29879 Hartree
68	-	0	0.30514 Hartree
69	-	0	0.30863 Hartree
70	-	0	0.32657 Hartree
71	-	0	0.33214 Hartree
72	-	0	0.34077 Hartree
73	-	0	0.35081 Hartree
74	-	0	0.35514 Hartree
75	-	0	0.36177 Hartree
76	-	0	0.40730 Hartree
77	-	0	0.43396 Hartree
78	-	0	0.43491 Hartree
79	-	0	0.44320 Hartree
80	-	0	0.46481 Hartree
81	-	0	0.46939 Hartree
82	-	0	0.47131 Hartree
83	-	0	0.49749 Hartree
84	-	0	0.50894 Hartree
85	-	0	0.51835 Hartree
86	-	0	0.53492 Hartree
87	-	0	0.55014 Hartree
88	-	0	0.59725 Hartree
89	-	0	0.65270 Hartree
90	-	0	0.69524 Hartree
91	-	0	0.71243 Hartree
92	-	0	0.72162 Hartree
93	-	0	0.73114 Hartree
94	-	0	0.74250 Hartree
95	-	0	0.75408 Hartree
96	-	0	0.76145 Hartree
97	-	0	0.76619 Hartree
98	-	0	0.77713 Hartree
99	-	0	0.78647 Hartree
100	-	0	0.79397 Hartree
101	-	0	0.80318 Hartree
102	-	0	0.80612 Hartree
103	-	0	0.81448 Hartree
104	-	0	0.82157 Hartree
105	-	0	0.82483 Hartree
106	-	0	0.82717 Hartree
107	-	0	0.83231 Hartree
108	-	0	0.83402 Hartree
109	-	0	0.83758 Hartree
110	-	0	0.86466 Hartree
111	-	0	0.87237 Hartree
112	-	0	0.87373 Hartree
113	-	0	0.88831 Hartree
114	-	0	0.90551 Hartree
115	-	0	0.91380 Hartree
116	-	0	0.93700 Hartree
117	-	0	0.95105 Hartree
118	-	0	0.97800 Hartree
119	-	0	0.99990 Hartree
120	-	0	1.01877 Hartree
121	-	0	1.03488 Hartree
122	-	0	1.05555 Hartree
123	-	0	1.06964 Hartree
124	-	0	1.08399 Hartree
125	-	0	1.08644 Hartree
126	-	0	1.09346 Hartree
127	-	0	1.09955 Hartree
128	-	0	1.10412 Hartree
129	-	0	1.11095 Hartree
130	-	0	1.11802 Hartree
131	-	0	1.12611 Hartree
132	-	0	1.12913 Hartree
133	-	0	1.15383 Hartree
134	-	0	1.15974 Hartree
135	-	0	1.16630 Hartree
136	-	0	1.18845 Hartree
137	-	0	1.19657 Hartree
138	-	0	1.20181 Hartree
139	-	0	1.21617 Hartree
140	-	0	1.22567 Hartree
141	-	0	1.24450 Hartree
142	-	0	1.27498 Hartree
143	-	0	1.28181 Hartree
144	-	0	1.28997 Hartree
145	-	0	1.31375 Hartree
146	-	0	1.32050 Hartree
147	-	0	1.34498 Hartree
148	-	0	1.35197 Hartree
149	-	0	1.37883 Hartree
150	-	0	1.38537 Hartree
151	-	0	1.40449 Hartree
152	-	0	1.41159 Hartree
153	-	0	1.43157 Hartree
154	-	0	1.44899 Hartree
155	-	0	1.45781 Hartree
156	-	0	1.48618 Hartree
157	-	0	1.50354 Hartree
158	-	0	1.53918 Hartree
159	-	0	1.54833 Hartree
160	-	0	1.58133 Hartree
161	-	0	1.60914 Hartree
162	-	0	1.62633 Hartree
163	-	0	1.65006 Hartree
164	-	0	1.67177 Hartree
165	-	0	1.68613 Hartree
166	-	0	1.69927 Hartree
167	-	0	1.70699 Hartree
168	-	0	1.71581 Hartree
169	-	0	1.73293 Hartree
170	-	0	1.74418 Hartree
171	-	0	1.75433 Hartree
172	-	0	1.75830 Hartree
173	-	0	1.77166 Hartree
174	-	0	1.78278 Hartree
175	-	0	1.78723 Hartree
176	-	0	1.81738 Hartree
177	-	0	1.87119 Hartree
178	-	0	1.91599 Hartree
179	-	0	1.98829 Hartree
180	-	0	2.01394 Hartree
181	-	0	2.04411 Hartree
182	-	0	2.05273 Hartree
183	-	0	2.06833 Hartree
184	-	0	2.08328 Hartree
185	-	0	2.10031 Hartree
186	-	0	2.11490 Hartree
187	-	0	2.14694 Hartree
188	-	0	2.14974 Hartree
189	-	0	2.16360 Hartree
190	-	0	2.18002 Hartree
191	-	0	2.20754 Hartree
192	-	0	2.22269 Hartree
193	-	0	2.25224 Hartree
194	-	0	2.25621 Hartree
195	-	0	2.27950 Hartree
196	-	0	2.29736 Hartree
197	-	0	2.30201 Hartree
198	-	0	2.32724 Hartree
199	-	0	2.36471 Hartree
200	-	0	2.37396 Hartree
201	-	0	2.38588 Hartree
202	-	0	2.39318 Hartree
203	-	0	2.43726 Hartree
204	-	0	2.44181 Hartree
205	-	0	2.44594 Hartree
206	-	0	2.45432 Hartree
207	-	0	2.46451 Hartree
208	-	0	2.47008 Hartree
209	-	0	2.48351 Hartree
210	-	0	2.50235 Hartree
211	-	0	2.53642 Hartree
212	-	0	2.58262 Hartree
213	-	0	2.59470 Hartree
214	-	0	2.61397 Hartree
215	-	0	2.62099 Hartree
216	-	0	2.63487 Hartree
217	-	0	2.64814 Hartree
218	-	0	2.66344 Hartree
219	-	0	2.69433 Hartree
220	-	0	2.71981 Hartree
221	-	0	2.76878 Hartree
222	-	0	2.82302 Hartree
223	-	0	2.86834 Hartree
224	-	0	2.88108 Hartree
225	-	0	2.90155 Hartree
226	-	0	2.92276 Hartree
227	-	0	2.92652 Hartree
228	-	0	2.94050 Hartree
229	-	0	2.95153 Hartree
230	-	0	2.98897 Hartree
231	-	0	3.01221 Hartree
232	-	0	3.01779 Hartree
233	-	0	3.06929 Hartree
234	-	0	3.08727 Hartree
235	-	0	3.09015 Hartree
236	-	0	3.10057 Hartree
237	-	0	3.10481 Hartree
238	-	0	3.11433 Hartree
239	-	0	3.14515 Hartree
240	-	0	3.20567 Hartree
241	-	0	3.25249 Hartree
242	-	0	3.29844 Hartree
243	-	0	3.34129 Hartree
244	-	0	3.36965 Hartree
245	-	0	3.44329 Hartree
246	-	0	3.53753 Hartree
247	-	0	3.77977 Hartree
248	-	0	3.78637 Hartree
249	-	0	4.28271 Hartree
250	-	0	4.47367 Hartree
251	-	0	4.49772 Hartree
252	-	0	4.51522 Hartree
253	-	0	4.52626 Hartree
254	-	0	4.54529 Hartree
255	-	0	4.56521 Hartree
256	-	0	4.60636 Hartree
257	-	0	4.72993 Hartree
258	-	0	4.75166 Hartree
259	-	0	4.77542 Hartree
260	-	0	4.81268 Hartree
261	-	0	4.85002 Hartree
262	-	0	4.99588 Hartree
263	-	0	5.13283 Hartree
264	-	0	5.14950 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	0.07046
2	C	0.67470
3	C	-0.19854
4	C	-0.14981
5	C	-0.24693
6	C	-0.18341
7	C	-0.24667
8	C	-0.16756
9	H	0.23759
10	H	0.23665
11	H	0.23636
12	H	0.23736
13	H	0.25924
14	O	-0.68357
15	C	-0.07757
16	C	-0.21363
17	C	-0.21682
18	C	-0.22573
19	C	-0.22042
20	C	-0.22522
21	H	0.22856
22	H	0.23282
23	H	0.23273
24	H	0.23390
25	H	0.24113
26	O	-0.80134
27	H	0.51340
28	H	0.22233

Natural Atomic Orbitals

Display Range		- / 264
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.998974866	-11.162909646 Hartree
2	C1 Val(2S)	0.942863527	-0.212566225 Hartree
3	C1 Ryd(3S)	0.002110406	1.682776957 Hartree
4	C1 Ryd(4S)	0.000071581	4.811511798 Hartree
5	C1 Val(2p)	0.978665013	-0.043632020 Hartree
6	C1 Ryd(3p)	0.003178474	0.899585719 Hartree
7	C1 Val(2p)	0.819986561	-0.001818285 Hartree
8	C1 Ryd(3p)	0.007629088	1.039064281 Hartree
9	C1 Val(2p)	1.159681232	-0.084219129 Hartree
10	C1 Ryd(3p)	0.006482445	1.130487146 Hartree
11	C1 Ryd(3d)	0.002283154	2.616430428 Hartree
12	C1 Ryd(3d)	0.001809277	2.537007548 Hartree
13	C1 Ryd(3d)	0.001919430	2.418872268 Hartree
14	C1 Ryd(3d)	0.002277609	2.465710790 Hartree
15	C1 Ryd(3d)	0.001611557	2.541216397 Hartree
16	C2 Cor(1S)	1.999237536	-11.210201622 Hartree
17	C2 Val(2S)	0.853086116	-0.155154741 Hartree
18	C2 Ryd(3S)	0.006022825	1.455150462 Hartree
19	C2 Ryd(4S)	0.000165533	4.253235211 Hartree
20	C2 Val(2p)	0.915728462	-0.016895753 Hartree
21	C2 Ryd(3p)	0.004643805	1.143896626 Hartree
22	C2 Val(2p)	0.785411342	0.040487149 Hartree
23	C2 Ryd(3p)	0.012733784	1.090661138 Hartree
24	C2 Val(2p)	0.731314067	0.007365105 Hartree
25	C2 Ryd(3p)	0.008023512	1.010646770 Hartree
26	C2 Ryd(3d)	0.002409154	2.733645492 Hartree
27	C2 Ryd(3d)	0.001743790	2.554526680 Hartree
28	C2 Ryd(3d)	0.001266664	2.724534200 Hartree
29	C2 Ryd(3d)	0.001765183	2.629991322 Hartree
30	C2 Ryd(3d)	0.001748352	2.515239786 Hartree
31	C3 Cor(1S)	1.998922369	-11.092898271 Hartree
32	C3 Val(2S)	0.896958210	-0.140371995 Hartree
33	C3 Ryd(3S)	0.000774212	1.260602864 Hartree
34	C3 Ryd(4S)	0.000045268	4.543382132 Hartree
35	C3 Val(2p)	1.096942324	-0.065139658 Hartree
36	C3 Ryd(3p)	0.005500091	1.331523897 Hartree
37	C3 Val(2p)	1.093119380	-0.060816705 Hartree
38	C3 Ryd(3p)	0.005587099	1.385341919 Hartree
39	C3 Val(2p)	1.092937256	-0.075707135 Hartree
40	C3 Ryd(3p)	0.003443500	1.103407109 Hartree
41	C3 Ryd(3d)	0.001328384	2.650559328 Hartree
42	C3 Ryd(3d)	0.000651127	2.565738623 Hartree
43	C3 Ryd(3d)	0.000706546	2.566592897 Hartree
44	C3 Ryd(3d)	0.000757402	2.597044513 Hartree
45	C3 Ryd(3d)	0.000863252	2.366410755 Hartree
46	C4 Cor(1S)	1.999073615	-11.093671003 Hartree
47	C4 Val(2S)	0.953382255	-0.163813442 Hartree
48	C4 Ryd(3S)	0.000786181	1.443201845 Hartree
49	C4 Ryd(4S)	0.000022030	4.374667327 Hartree
50	C4 Val(2p)	1.023909261	-0.022442132 Hartree
51	C4 Ryd(3p)	0.005452740	0.935486217 Hartree
52	C4 Val(2p)	1.147196527	-0.055963022 Hartree
53	C4 Ryd(3p)	0.006220191	1.274191099 Hartree
54	C4 Val(2p)	1.005918996	-0.046800391 Hartree
55	C4 Ryd(3p)	0.003156407	0.983548230 Hartree
56	C4 Ryd(3d)	0.000969306	2.623718964 Hartree
57	C4 Ryd(3d)	0.000834983	2.556554416 Hartree
58	C4 Ryd(3d)	0.001060346	2.421430305 Hartree
59	C4 Ryd(3d)	0.001167260	2.518842394 Hartree
60	C4 Ryd(3d)	0.000658420	2.311884023 Hartree
61	C5 Cor(1S)	1.999089422	-11.091535654 Hartree
62	C5 Val(2S)	0.958307205	-0.176543263 Hartree
63	C5 Ryd(3S)	0.000744743	1.425774076 Hartree
64	C5 Ryd(4S)	0.000020941	4.367765123 Hartree
65	C5 Val(2p)	1.145162031	-0.053478619 Hartree
66	C5 Ryd(3p)	0.005597310	1.196274259 Hartree
67	C5 Val(2p)	1.052496572	-0.034297715 Hartree
68	C5 Ryd(3p)	0.005680080	0.898243854 Hartree
69	C5 Val(2p)	1.071801297	-0.062370621 Hartree
70	C5 Ryd(3p)	0.003362468	1.001247521 Hartree
71	C5 Ryd(3d)	0.001009320	2.593893625 Hartree
72	C5 Ryd(3d)	0.001049860	2.405617165 Hartree
73	C5 Ryd(3d)	0.000818099	2.525816473 Hartree
74	C5 Ryd(3d)	0.001095365	2.509897392 Hartree
75	C5 Ryd(3d)	0.000698949	2.282029190 Hartree
76	C6 Cor(1S)	1.999084730	-11.101343317 Hartree
77	C6 Val(2S)	0.963354139	-0.184749801 Hartree
78	C6 Ryd(3S)	0.000629009	1.443106756 Hartree
79	C6 Ryd(4S)	0.000016585	4.337308195 Hartree
80	C6 Val(2p)	1.107580154	-0.049634130 Hartree
81	C6 Ryd(3p)	0.005467995	1.113512358 Hartree
82	C6 Val(2p)	1.105143623	-0.048387348 Hartree
83	C6 Ryd(3p)	0.005506062	1.101441063 Hartree
84	C6 Val(2p)	0.988515466	-0.047674032 Hartree
85	C6 Ryd(3p)	0.003272779	0.854076344 Hartree
86	C6 Ryd(3d)	0.001341239	2.502998513 Hartree
87	C6 Ryd(3d)	0.000803647	2.494559802 Hartree
88	C6 Ryd(3d)	0.000798628	2.499410167 Hartree
89	C6 Ryd(3d)	0.000998282	2.463217013 Hartree
90	C6 Ryd(3d)	0.000896521	2.308278894 Hartree
91	C7 Cor(1S)	1.999093538	-11.093146115 Hartree
92	C7 Val(2S)	0.956324017	-0.177673322 Hartree
93	C7 Ryd(3S)	0.000798082	1.412324929 Hartree
94	C7 Ryd(4S)	0.000020015	4.379273361 Hartree
95	C7 Val(2p)	1.050467009	-0.036167565 Hartree
96	C7 Ryd(3p)	0.005758403	0.890989561 Hartree
97	C7 Val(2p)	1.149423755	-0.055289560 Hartree
98	C7 Ryd(3p)	0.005815457	1.216484191 Hartree
99	C7 Val(2p)	1.070755371	-0.064196727 Hartree
100	C7 Ryd(3p)	0.003583513	0.986013209 Hartree
101	C7 Ryd(3d)	0.001011896	2.587441138 Hartree
102	C7 Ryd(3d)	0.000789090	2.539186033 Hartree
103	C7 Ryd(3d)	0.001050368	2.393154187 Hartree
104	C7 Ryd(3d)	0.001095708	2.505094620 Hartree
105	C7 Ryd(3d)	0.000686959	2.288387456 Hartree
106	C8 Cor(1S)	1.999071959	-11.099753983 Hartree
107	C8 Val(2S)	0.947695406	-0.167558227 Hartree
108	C8 Ryd(3S)	0.000665362	1.503323148 Hartree
109	C8 Ryd(4S)	0.000019543	4.307675338 Hartree
110	C8 Val(2p)	1.136520568	-0.059742293 Hartree
111	C8 Ryd(3p)	0.004791151	1.282096657 Hartree
112	C8 Val(2p)	1.041113741	-0.033457412 Hartree
113	C8 Ryd(3p)	0.004772306	0.971103093 Hartree
114	C8 Val(2p)	1.025116102	-0.056541498 Hartree
115	C8 Ryd(3p)	0.003093125	1.020233202 Hartree
116	C8 Ryd(3d)	0.000950302	2.635564048 Hartree
117	C8 Ryd(3d)	0.001073406	2.426867799 Hartree
118	C8 Ryd(3d)	0.000862267	2.558093223 Hartree
119	C8 Ryd(3d)	0.001169122	2.515010674 Hartree
120	C8 Ryd(3d)	0.000640948	2.300448382 Hartree
121	H9 Val(1S)	0.761248891	0.184311876 Hartree
122	H9 Ryd(2S)	0.001157919	0.882883128 Hartree
123	H10 Val(1S)	0.762887112	0.185300582 Hartree
124	H10 Ryd(2S)	0.000466904	0.703208808 Hartree
125	H11 Val(1S)	0.763180568	0.182802664 Hartree
126	H11 Ryd(2S)	0.000454867	0.698945345 Hartree
127	H12 Val(1S)	0.762162355	0.188379885 Hartree
128	H12 Ryd(2S)	0.000478757	0.705561947 Hartree
129	H13 Val(1S)	0.739713777	0.211731473 Hartree
130	H13 Ryd(2S)	0.001044171	0.735651740 Hartree
131	O14 Cor(1S)	1.999780104	-20.296682057 Hartree
132	O14 Val(2S)	1.696594314	-1.151770755 Hartree
133	O14 Ryd(3S)	0.000354955	2.615488206 Hartree
134	O14 Ryd(4S)	0.000063756	3.551722985 Hartree
135	O14 Val(2p)	1.794983015	-0.419963108 Hartree
136	O14 Ryd(3p)	0.003085184	1.492232705 Hartree
137	O14 Val(2p)	1.606053577	-0.406596684 Hartree
138	O14 Ryd(3p)	0.000739125	1.565804609 Hartree
139	O14 Val(2p)	1.563090955	-0.370413785 Hartree
140	O14 Ryd(3p)	0.000752370	1.446866111 Hartree
141	O14 Ryd(3d)	0.003369579	2.245926064 Hartree
142	O14 Ryd(3d)	0.001678984	2.219888955 Hartree
143	O14 Ryd(3d)	0.005294147	2.603789492 Hartree
144	O14 Ryd(3d)	0.003713683	2.391436580 Hartree
145	O14 Ryd(3d)	0.004015110	2.178402161 Hartree
146	C15 Cor(1S)	1.998982358	-11.083555205 Hartree
147	C15 Val(2S)	0.884113570	-0.127049133 Hartree
148	C15 Ryd(3S)	0.001657664	1.251915131 Hartree
149	C15 Ryd(4S)	0.000043497	4.717999493 Hartree
150	C15 Val(2p)	1.033784323	-0.050202939 Hartree
151	C15 Ryd(3p)	0.004837199	1.162210088 Hartree
152	C15 Val(2p)	1.051600092	-0.041999831 Hartree
153	C15 Ryd(3p)	0.005133938	1.263260416 Hartree
154	C15 Val(2p)	1.087212713	-0.037544891 Hartree
155	C15 Ryd(3p)	0.005416515	1.300614204 Hartree
156	C15 Ryd(3d)	0.001045279	2.611206462 Hartree
157	C15 Ryd(3d)	0.000963075	2.493072067 Hartree
158	C15 Ryd(3d)	0.001051695	2.625634700 Hartree
159	C15 Ryd(3d)	0.000641578	2.336688559 Hartree
160	C15 Ryd(3d)	0.001085562	2.700342100 Hartree
161	C16 Cor(1S)	1.999018392	-11.077118169 Hartree
162	C16 Val(2S)	0.947367720	-0.151668744 Hartree
163	C16 Ryd(3S)	0.000792072	1.436911920 Hartree
164	C16 Ryd(4S)	0.000023220	4.405707385 Hartree
165	C16 Val(2p)	1.038650222	-0.046925404 Hartree
166	C16 Ryd(3p)	0.002800279	1.000712292 Hartree
167	C16 Val(2p)	1.111603854	-0.046345427 Hartree
168	C16 Ryd(3p)	0.005093640	1.178181452 Hartree
169	C16 Val(2p)	1.097753173	-0.021966543 Hartree
170	C16 Ryd(3p)	0.005897904	1.060638611 Hartree
171	C16 Ryd(3d)	0.000908935	2.566408992 Hartree
172	C16 Ryd(3d)	0.000846141	2.476216124 Hartree
173	C16 Ryd(3d)	0.001158090	2.566066300 Hartree
174	C16 Ryd(3d)	0.000732395	2.226619778 Hartree
175	C16 Ryd(3d)	0.000988776	2.674478114 Hartree
176	C17 Cor(1S)	1.999091673	-11.082387093 Hartree
177	C17 Val(2S)	0.956311968	-0.163933137 Hartree
178	C17 Ryd(3S)	0.000744801	1.436533980 Hartree
179	C17 Ryd(4S)	0.000020284	4.379261001 Hartree
180	C17 Val(2p)	1.021872682	-0.038786292 Hartree
181	C17 Ryd(3p)	0.003437068	0.895221998 Hartree
182	C17 Val(2p)	1.035150595	-0.026884702 Hartree
183	C17 Ryd(3p)	0.004992590	0.889065479 Hartree
184	C17 Val(2p)	1.184036956	-0.042893876 Hartree
185	C17 Ryd(3p)	0.006424158	1.337754514 Hartree
186	C17 Ryd(3d)	0.000738529	2.672124631 Hartree
187	C17 Ryd(3d)	0.000901694	2.360155361 Hartree
188	C17 Ryd(3d)	0.001000926	2.515683466 Hartree
189	C17 Ryd(3d)	0.000752500	2.306509803 Hartree
190	C17 Ryd(3d)	0.001341733	2.514846742 Hartree
191	C18 Cor(1S)	1.999083780	-11.083130717 Hartree
192	C18 Val(2S)	0.959060145	-0.167661327 Hartree
193	C18 Ryd(3S)	0.000637887	1.446889474 Hartree
194	C18 Ryd(4S)	0.000017189	4.360372784 Hartree
195	C18 Val(2p)	1.070450048	-0.050642752 Hartree
196	C18 Ryd(3p)	0.003476251	1.046660640 Hartree
197	C18 Val(2p)	1.098461392	-0.041740853 Hartree
198	C18 Ryd(3p)	0.004738552	1.089032338 Hartree
199	C18 Val(2p)	1.078882071	-0.021725208 Hartree
200	C18 Ryd(3p)	0.006207102	0.973834111 Hartree
201	C18 Ryd(3d)	0.001010453	2.507612000 Hartree
202	C18 Ryd(3d)	0.000961328	2.423358217 Hartree
203	C18 Ryd(3d)	0.001062272	2.563815699 Hartree
204	C18 Ryd(3d)	0.000670840	2.179564278 Hartree
205	C18 Ryd(3d)	0.001012479	2.672029528 Hartree
206	C19 Cor(1S)	1.999082038	-11.083612388 Hartree
207	C19 Val(2S)	0.955524460	-0.165598564 Hartree
208	C19 Ryd(3S)	0.000701680	1.450632013 Hartree
209	C19 Ryd(4S)	0.000017959	4.359088955 Hartree
210	C19 Val(2p)	1.038248463	-0.043753734 Hartree
211	C19 Ryd(3p)	0.003473394	0.939340202 Hartree
212	C19 Val(2p)	1.105856164	-0.043711334 Hartree
213	C19 Ryd(3p)	0.004816133	1.123598568 Hartree
214	C19 Val(2p)	1.101489302	-0.028238208 Hartree
215	C19 Ryd(3p)	0.006493060	1.048961421 Hartree
216	C19 Ryd(3d)	0.000878884	2.550623432 Hartree
217	C19 Ryd(3d)	0.000897794	2.448737796 Hartree
218	C19 Ryd(3d)	0.001201906	2.511423233 Hartree
219	C19 Ryd(3d)	0.000732106	2.201518148 Hartree
220	C19 Ryd(3d)	0.001007904	2.646371809 Hartree
221	C20 Cor(1S)	1.999017446	-11.081012087 Hartree
222	C20 Val(2S)	0.945575595	-0.155585443 Hartree
223	C20 Ryd(3S)	0.000830945	1.429766302 Hartree
224	C20 Ryd(4S)	0.000030050	4.446363652 Hartree
225	C20 Val(2p)	1.036745437	-0.049270134 Hartree
226	C20 Ryd(3p)	0.003153277	0.962242299 Hartree
227	C20 Val(2p)	1.042991191	-0.033542632 Hartree
228	C20 Ryd(3p)	0.004314489	0.909892052 Hartree
229	C20 Val(2p)	1.181501191	-0.047649882 Hartree
230	C20 Ryd(3p)	0.006434043	1.346299528 Hartree
231	C20 Ryd(3d)	0.000725941	2.697611983 Hartree
232	C20 Ryd(3d)	0.000905344	2.362478160 Hartree
233	C20 Ryd(3d)	0.000947499	2.533098293 Hartree
234	C20 Ryd(3d)	0.000739618	2.305859508 Hartree
235	C20 Ryd(3d)	0.001303936	2.561937991 Hartree
236	H21 Val(1S)	0.770888604	0.178986459 Hartree
237	H21 Ryd(2S)	0.000553185	0.741956182 Hartree
238	H22 Val(1S)	0.766702565	0.190482402 Hartree
239	H22 Ryd(2S)	0.000481872	0.710505248 Hartree
240	H23 Val(1S)	0.766803508	0.192528213 Hartree
241	H23 Ryd(2S)	0.000466516	0.712143752 Hartree
242	H24 Val(1S)	0.765621315	0.194286531 Hartree
243	H24 Ryd(2S)	0.000482845	0.713258543 Hartree
244	H25 Val(1S)	0.757812631	0.199447297 Hartree
245	H25 Ryd(2S)	0.001058902	0.768576382 Hartree
246	O26 Cor(1S)	1.999833713	-20.348807791 Hartree
247	O26 Val(2S)	1.678361947	-1.119466479 Hartree
248	O26 Ryd(3S)	0.000412121	1.916386049 Hartree
249	O26 Ryd(4S)	0.000038502	4.056245352 Hartree
250	O26 Val(2p)	1.829240726	-0.443283447 Hartree
251	O26 Ryd(3p)	0.002008030	1.381177831 Hartree
252	O26 Val(2p)	1.471403849	-0.328311606 Hartree
253	O26 Ryd(3p)	0.001677021	1.463289333 Hartree
254	O26 Val(2p)	1.808783321	-0.433726892 Hartree
255	O26 Ryd(3p)	0.002119164	1.423638478 Hartree
256	O26 Ryd(3d)	0.001658012	2.638673948 Hartree
257	O26 Ryd(3d)	0.001969628	2.532159751 Hartree
258	O26 Ryd(3d)	0.001052949	2.516543082 Hartree
259	O26 Ryd(3d)	0.001137121	2.505705166 Hartree
260	O26 Ryd(3d)	0.001646069	2.332157363 Hartree
261	H27 Val(1S)	0.484117001	0.329174501 Hartree
262	H27 Ryd(2S)	0.002481760	0.855373396 Hartree
263	H28 Val(1S)	0.776355213	0.155241831 Hartree
264	H28 Ryd(2S)	0.001316382	0.822222456 Hartree

Natural Hybrid Orbitals

Display Range		- / 264
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(25.29%)p2.95(74.56%)d0.01(0.15%)	1.021890484	-0.109198699 Hartree
2	BD(1)C2(C1) 2s(33.79%)p1.96(66.08%)d0.00(0.13%)	1.015102853	-0.119588807 Hartree
3	BD(1)C1(C15) 1s(28.37%)p2.52(71.50%)d0.00(0.12%)	0.982005802	-0.063981265 Hartree
4	BD(1)C15(C1) 15s(30.63%)p2.26(69.26%)d0.00(0.10%)	1.018660015	-0.096155995 Hartree
5	BD(1)C1(O26) 1s(21.38%)p3.66(78.28%)d0.02(0.34%)	0.690123354	0.019131022 Hartree
6	BD(1)O26(C1) 26s(30.42%)p2.28(69.44%)d0.00(0.14%)	1.320549035	-0.497479144 Hartree
7	BD(1)C1(H28) 1s(24.86%)p3.02(75.00%)d0.01(0.14%)	1.218661947	-0.154439608 Hartree
8	BD(1)H28(C1) 28s(100.00%)	0.776345313	0.157667586 Hartree
9	BD(1)C2(C3) 2s(36.57%)p1.73(63.31%)d0.00(0.12%)	0.977303644	-0.066690213 Hartree
10	BD(1)C3(C2) 3s(30.61%)p2.26(69.29%)d0.00(0.10%)	1.049522005	-0.109933524 Hartree
11	BD(1)C2(O14) 2s(29.56%)p2.38(70.24%)d0.01(0.19%)	0.676438751	0.102886085 Hartree
12	BD(1)O14(C2) 14s(42.99%)p1.32(56.59%)d0.01(0.43%)	1.326660848	-0.624001571 Hartree
13	BD(2)C2(O14) 2s(0.01%)p1.00(99.66%)d0.00(0.33%)	0.627413988	-0.002711856 Hartree
14	BD(2)O14(C2) 14s(0.00%)p1.00(99.56%)d0.00(0.44%)	1.462238710	-0.319764198 Hartree
15	BD(1)C3(C4) 3s(34.40%)p1.90(65.52%)d0.00(0.08%)	1.027453663	-0.064284759 Hartree
16	BD(1)C4(C3) 4s(34.02%)p1.94(65.88%)d0.00(0.09%)	0.967741731	-0.013751995 Hartree
17	BD(1)C3(C8) 3s(34.92%)p1.86(65.00%)d0.00(0.08%)	1.020560562	-0.061750881 Hartree
18	BD(1)C8(C3) 8s(34.37%)p1.91(65.54%)d0.00(0.09%)	0.976344653	-0.023085222 Hartree
19	BD(2)C3(C8) 3s(0.01%)p1.00(99.97%)d0.00(0.03%)	1.085970690	-0.091265035 Hartree
20	BD(2)C8(C3) 8s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.943553982	-0.064031583 Hartree
21	BD(1)C4(C5) 4s(35.56%)p1.81(64.35%)d0.00(0.09%)	1.000048875	-0.035228061 Hartree
22	BD(1)C5(C4) 5s(35.16%)p1.84(64.75%)d0.00(0.09%)	0.994186837	-0.032282033 Hartree
23	BD(2)C4(C5) 4s(0.00%)p1.00(99.91%)d0.00(0.09%)	0.916131175	-0.052118228 Hartree
24	BD(2)C5(C4) 5s(0.00%)p1.00(99.92%)d0.00(0.08%)	1.013512865	-0.074718422 Hartree
25	BD(1)C4(H13) 4s(30.37%)p2.29(69.53%)d0.00(0.10%)	1.253341184	-0.161541023 Hartree
26	BD(1)H13(C4) 13s(100.00%)	0.739709740	0.213241964 Hartree
27	BD(1)C5(C6) 5s(34.90%)p1.86(65.01%)d0.00(0.09%)	0.996558396	-0.039507122 Hartree
28	BD(1)C6(C5) 6s(35.08%)p1.85(64.83%)d0.00(0.09%)	0.999836474	-0.041812252 Hartree
29	BD(1)C5(H12) 5s(29.90%)p2.34(70.00%)d0.00(0.10%)	1.232250633	-0.153352088 Hartree
30	BD(1)H12(C5) 12s(100.00%)	0.762161240	0.189159359 Hartree
31	BD(1)C6(C7) 6s(35.08%)p1.85(64.83%)d0.00(0.09%)	0.997729974	-0.040506444 Hartree
32	BD(1)C7(C6) 7s(35.07%)p1.85(64.84%)d0.00(0.09%)	0.998313541	-0.041449308 Hartree
33	BD(2)C6(C7) 6s(0.00%)p1.00(99.91%)d0.00(0.09%)	0.944490747	-0.063299714 Hartree
34	BD(2)C7(C6) 7s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.017070701	-0.076900609 Hartree
35	BD(1)C6(H11) 6s(29.79%)p2.35(70.11%)d0.00(0.10%)	1.231010407	-0.158160086 Hartree
36	BD(1)H11(C6) 11s(100.00%)	0.763179620	0.183519670 Hartree
37	BD(1)C7(C8) 7s(35.03%)p1.85(64.88%)d0.00(0.09%)	0.989051584	-0.033271429 Hartree
38	BD(1)C8(C7) 8s(35.56%)p1.81(64.36%)d0.00(0.09%)	1.005274730	-0.044238598 Hartree
39	BD(1)C7(H10) 7s(29.86%)p2.35(70.04%)d0.00(0.10%)	1.231289340	-0.154635639 Hartree
40	BD(1)H10(C7) 10s(100.00%)	0.762886143	0.186026070 Hartree
41	BD(1)C8(H9) 8s(30.01%)p2.33(69.89%)d0.00(0.10%)	1.232030830	-0.159071526 Hartree
42	BD(1)H9(C8) 9s(100.00%)	0.761246851	0.185411319 Hartree
43	BD(1)C15(C16) 15s(34.09%)p1.93(65.82%)d0.00(0.09%)	1.016217689	-0.043763808 Hartree
44	BD(1)C16(C15) 16s(34.68%)p1.88(65.23%)d0.00(0.09%)	0.980393326	-0.010534903 Hartree
45	BD(1)C15(C20) 15s(35.20%)p1.84(64.72%)d0.00(0.08%)	1.015776985	-0.044186082 Hartree
46	BD(1)C20(C15) 20s(35.12%)p1.84(64.79%)d0.00(0.09%)	0.980832367	-0.012680904 Hartree
47	BD(2)C15(C20) 15s(0.02%)p99.99(99.92%)d3.20(0.06%)	1.011184285	-0.057874736 Hartree
48	BD(2)C20(C15) 20s(0.01%)p99.99(99.92%)d6.18(0.07%)	1.005968658	-0.064898541 Hartree
49	BD(1)C16(C17) 16s(35.47%)p1.82(64.44%)d0.00(0.09%)	1.002897889	-0.027914027 Hartree
50	BD(1)C17(C16) 17s(35.18%)p1.84(64.73%)d0.00(0.09%)	0.991107972	-0.018837546 Hartree
51	BD(2)C16(C17) 16s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.982986799	-0.056215859 Hartree
52	BD(2)C17(C16) 17s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.988262527	-0.057438352 Hartree
53	BD(1)C16(H25) 16s(29.79%)p2.35(70.11%)d0.00(0.10%)	1.236085590	-0.145963534 Hartree
54	BD(1)H25(C16) 25s(100.00%)	0.757809067	0.200851502 Hartree
55	BD(1)C17(C18) 17s(35.05%)p1.85(64.86%)d0.00(0.09%)	0.997898733	-0.027484683 Hartree
56	BD(1)C18(C17) 18s(35.07%)p1.85(64.84%)d0.00(0.09%)	0.997932786	-0.027221891 Hartree
57	BD(1)C17(H24) 17s(29.72%)p2.36(70.18%)d0.00(0.10%)	1.228639241	-0.141762563 Hartree
58	BD(1)H24(C17) 24s(100.00%)	0.765620373	0.195000149 Hartree
59	BD(1)C18(C19) 18s(35.09%)p1.85(64.82%)d0.00(0.09%)	0.995953671	-0.025941107 Hartree
60	BD(1)C19(C18) 19s(35.18%)p1.84(64.73%)d0.00(0.09%)	0.999595150	-0.029042608 Hartree
61	BD(2)C18(C19) 18s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.994021139	-0.059819668 Hartree
62	BD(2)C19(C18) 19s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.993023021	-0.060422771 Hartree
63	BD(1)C18(H23) 18s(29.78%)p2.35(70.11%)d0.00(0.10%)	1.227533700	-0.142079473 Hartree
64	BD(1)H23(C18) 23s(100.00%)	0.766802606	0.193227234 Hartree
65	BD(1)C19(C20) 19s(35.06%)p1.85(64.84%)d0.00(0.09%)	0.989584961	-0.021626530 Hartree
66	BD(1)C20(C19) 20s(35.49%)p1.82(64.43%)d0.00(0.09%)	1.004030099	-0.034157297 Hartree
67	BD(1)C19(H22) 19s(29.71%)p2.36(70.19%)d0.00(0.10%)	1.227426951	-0.143532072 Hartree
68	BD(1)H22(C19) 22s(100.00%)	0.766701665	0.191179250 Hartree
69	BD(1)C20(H21) 20s(29.33%)p2.41(70.56%)d0.00(0.10%)	1.223382837	-0.147428325 Hartree
70	BD(1)H21(C20) 21s(100.00%)	0.770887363	0.179804317 Hartree
71	BD(1)O26(H27) 26s(23.03%)p3.34(76.82%)d0.01(0.15%)	1.526549490	-0.532226571 Hartree
72	BD(1)H27(O26) 27s(100.00%)	0.484048482	0.338044660 Hartree
73	CR(1)C1 s(100.00%)p0.00(0.00%)	1.998980336	-11.163113491 Hartree
74	CR(1)C2 s(100.00%)	1.999239795	-11.210307882 Hartree
75	CR(1)C3 s(100.00%)p0.00(0.00%)	1.998920345	-11.093477140 Hartree
76	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999077115	-11.094114161 Hartree
77	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999092166	-11.092008079 Hartree
78	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999087413	-11.101827973 Hartree
79	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999096413	-11.093612444 Hartree
80	CR(1)C8 s(100.00%)p0.00(0.00%)	1.999074725	-11.100202143 Hartree
81	CR(1)O14 s(100.00%)p0.00(0.00%)	1.999778758	-20.297895227 Hartree
82	CR(1)C15 s(100.00%)p0.00(0.00%)	1.998978500	-11.083815361 Hartree
83	CR(1)C16 s(100.00%)p0.00(0.00%)	1.999022287	-11.077613862 Hartree
84	CR(1)C17 s(100.00%)p0.00(0.00%)	1.999094460	-11.082844590 Hartree
85	CR(1)C18 s(100.00%)p0.00(0.00%)	1.999086513	-11.083616672 Hartree
86	CR(1)C19 s(100.00%)p0.00(0.00%)	1.999084890	-11.084080131 Hartree
87	CR(1)C20 s(100.00%)p0.00(0.00%)	1.999021501	-11.081506384 Hartree
88	CR(1)O26 s(100.00%)p0.00(0.00%)	1.999834050	-20.349200664 Hartree
89	LP(1)O14 s(56.42%)p0.77(43.50%)d0.00(0.07%)	1.977151163	-0.946550578 Hartree
90	LP(2)O14 s(0.54%)p99.99(99.24%)d0.41(0.22%)	1.912970599	-0.463341145 Hartree
91	LP(1)O26 s(46.40%)p1.15(53.54%)d0.00(0.06%)	1.984090945	-0.819253572 Hartree
92	LP(2)O26 s(0.10%)p99.99(99.79%)d0.99(0.10%)	1.965650935	-0.475622670 Hartree
93	RY*(1)C1 s(0.03%)p99.99(97.54%)d69.98(2.42%)	0.007788730	1.320428142 Hartree
94	RY*(2)C1 s(2.81%)p33.52(94.23%)d1.05(2.96%)	0.004512279	0.977335013 Hartree
95	RY*(3)C1 s(15.26%)p1.22(18.66%)d4.33(66.08%)	0.002556667	1.983125093 Hartree
96	RY*(4)C1 s(3.29%)p4.73(15.57%)d24.66(81.14%)	0.001134437	2.227728127 Hartree
97	RY*(5)C1 s(3.83%)p8.40(32.14%)d16.73(64.04%)	0.000914620	1.984491451 Hartree
98	RY*(6)C1 s(49.07%)p0.49(23.98%)d0.55(26.96%)	0.000509619	1.699990889 Hartree
99	RY*(7)C1 s(26.20%)p0.43(11.18%)d2.39(62.62%)	0.000293926	2.257178478 Hartree
100	RY*(8)C1 s(1.17%)p1.71(2.00%)d82.67(96.83%)	0.000106241	2.417792263 Hartree
101	RY*(9)C1 s(0.16%)p32.85(5.12%)d99.99(94.73%)	0.000040030	2.489004573 Hartree
102	RY*(10)C1 s(98.28%)p0.00(0.23%)d0.02(1.49%)	0.000025748	4.752046040 Hartree
103	RY*(1)C2 s(12.93%)p6.72(86.90%)d0.01(0.16%)	0.017041921	1.075866260 Hartree
104	RY*(2)C2 s(0.74%)p88.66(65.48%)d45.74(33.78%)	0.004395143	1.744884844 Hartree
105	RY*(3)C2 s(20.68%)p2.70(55.92%)d1.13(23.40%)	0.003194671	1.534531752 Hartree
106	RY*(4)C2 s(8.80%)p4.37(38.45%)d6.00(52.75%)	0.002409245	1.988203805 Hartree
107	RY*(5)C2 s(42.70%)p0.34(14.71%)d1.00(42.59%)	0.001547908	1.980667881 Hartree
108	RY*(6)C2 s(7.53%)p2.65(19.93%)d9.63(72.54%)	0.000774582	1.970258009 Hartree
109	RY*(7)C2 s(3.69%)p2.01(7.41%)d24.07(88.89%)	0.000216469	2.463105813 Hartree
110	RY*(8)C2 s(19.48%)p0.47(9.19%)d3.66(71.33%)	0.000135185	2.430694353 Hartree
111	RY*(9)C2 s(81.16%)p0.03(2.61%)d0.20(16.23%)	0.000068361	4.130630291 Hartree
112	RY*(10)C2 s(2.35%)p0.04(0.10%)d41.48(97.55%)	0.000017607	2.754697493 Hartree
113	RY*(1)C3 s(2.50%)p37.60(93.88%)d1.45(3.62%)	0.007042814	1.592174755 Hartree
114	RY*(2)C3 s(0.31%)p99.99(98.37%)d4.28(1.33%)	0.006169055	1.399822467 Hartree
115	RY*(3)C3 s(0.03%)p99.99(94.19%)d99.99(5.78%)	0.001031902	1.005587012 Hartree
116	RY*(4)C3 s(0.03%)p99.99(5.03%)d99.99(94.94%)	0.000872883	2.152842138 Hartree
117	RY*(5)C3 s(88.66%)p0.02(1.62%)d0.11(9.72%)	0.000562760	1.430795546 Hartree
118	RY*(6)C3 s(0.03%)p29.76(0.77%)d99.99(99.20%)	0.000156789	2.200758725 Hartree
119	RY*(7)C3 s(8.87%)p0.20(1.76%)d10.08(89.37%)	0.000136863	2.683228612 Hartree
120	RY*(8)C3 s(6.41%)p0.61(3.90%)d13.98(89.68%)	0.000086281	2.833695157 Hartree
121	RY*(9)C3 s(89.41%)p0.01(0.66%)d0.11(9.93%)	0.000032890	4.260510589 Hartree
122	RY*(10)C3 s(3.81%)p0.01(0.04%)d25.24(96.15%)	0.000016918	2.796966611 Hartree
123	RY*(1)C4 s(0.07%)p99.99(97.36%)d37.49(2.57%)	0.007052536	1.431225776 Hartree
124	RY*(2)C4 s(0.71%)p99.99(98.01%)d1.79(1.28%)	0.004436461	0.999654957 Hartree
125	RY*(3)C4 s(0.02%)p99.99(32.77%)d99.99(67.21%)	0.001027906	1.779830666 Hartree
126	RY*(4)C4 s(0.12%)p99.99(62.74%)d99.99(37.13%)	0.000505863	1.333822490 Hartree
127	RY*(5)C4 s(93.47%)p0.01(0.71%)d0.06(5.81%)	0.000284517	1.400271150 Hartree
128	RY*(6)C4 s(1.47%)p0.56(0.82%)d66.44(97.71%)	0.000102391	2.716826708 Hartree
129	RY*(7)C4 s(2.21%)p1.29(2.85%)d42.93(94.94%)	0.000031903	2.541527525 Hartree
130	RY*(8)C4 s(2.04%)p0.49(1.00%)d47.61(96.96%)	0.000009279	2.626087504 Hartree
131	RY*(9)C4 s(99.61%)p0.00(0.09%)d0.00(0.31%)	0.000014675	4.431340246 Hartree
132	RY*(10)C4 s(0.33%)p12.05(3.97%)d99.99(95.70%)	0.000002907	2.157001274 Hartree
133	RY*(1)C5 s(0.76%)p99.99(95.03%)d5.53(4.21%)	0.006112601	1.466505761 Hartree
134	RY*(2)C5 s(0.14%)p99.99(99.50%)d2.56(0.36%)	0.003565351	0.886176587 Hartree
135	RY*(3)C5 s(0.02%)p99.99(2.66%)d99.99(97.32%)	0.000703449	2.199042259 Hartree
136	RY*(4)C5 s(0.04%)p99.99(91.39%)d99.99(8.58%)	0.000537810	0.931655259 Hartree
137	RY*(5)C5 s(94.75%)p0.00(0.38%)d0.05(4.87%)	0.000258352	1.385323753 Hartree
138	RY*(6)C5 s(0.21%)p2.25(0.48%)d99.99(99.31%)	0.000121622	2.699842345 Hartree
139	RY*(7)C5 s(0.17%)p9.98(1.71%)d99.99(98.12%)	0.000012509	2.427966745 Hartree
140	RY*(8)C5 s(99.79%)p0.00(0.08%)d0.00(0.13%)	0.000013781	4.435189657 Hartree
141	RY*(9)C5 s(3.56%)p1.26(4.48%)d25.81(91.96%)	0.000004360	2.530645689 Hartree
142	RY*(10)C5 s(0.60%)p7.60(4.60%)d99.99(94.80%)	0.000002930	2.217852493 Hartree
143	RY*(1)C6 s(0.98%)p96.81(94.67%)d4.45(4.35%)	0.006035404	1.460144108 Hartree
144	RY*(2)C6 s(0.00%)p1.00(99.69%)d0.00(0.31%)	0.003441549	0.873623740 Hartree
145	RY*(3)C6 s(0.00%)p1.00(1.09%)d90.62(98.90%)	0.000906898	2.211956572 Hartree
146	RY*(4)C6 s(0.00%)p1.00(93.61%)d0.07(6.39%)	0.000542666	0.898955790 Hartree
147	RY*(5)C6 s(92.96%)p0.00(0.26%)d0.07(6.78%)	0.000177912	1.473101065 Hartree
148	RY*(6)C6 s(0.21%)p2.02(0.42%)d99.99(99.37%)	0.000119719	2.692933025 Hartree
149	RY*(7)C6 s(4.34%)p0.27(1.18%)d21.78(94.48%)	0.000007461	2.685779409 Hartree
150	RY*(8)C6 s(1.67%)p2.34(3.91%)d56.48(94.42%)	0.000012829	2.427204386 Hartree
151	RY*(9)C6 s(99.89%)p0.00(0.10%)d0.00(0.01%)	0.000009360	4.341365814 Hartree
152	RY*(10)C6 s(0.00%)p1.00(5.38%)d17.60(94.62%)	0.000000048	2.026663038 Hartree
153	RY*(1)C7 s(0.92%)p99.99(95.13%)d4.29(3.95%)	0.006430478	1.461231193 Hartree
154	RY*(2)C7 s(0.17%)p99.99(99.45%)d2.16(0.37%)	0.003653284	0.885992610 Hartree
155	RY*(3)C7 s(0.03%)p83.74(2.13%)d99.99(97.84%)	0.000716260	2.206090318 Hartree
156	RY*(4)C7 s(0.03%)p99.99(92.64%)d99.99(7.33%)	0.000634427	0.916317285 Hartree
157	RY*(5)C7 s(94.29%)p0.01(0.48%)d0.06(5.23%)	0.000271814	1.392602006 Hartree
158	RY*(6)C7 s(1.67%)p0.32(0.53%)d58.59(97.80%)	0.000113197	2.690748458 Hartree
159	RY*(7)C7 s(99.68%)p0.00(0.09%)d0.00(0.22%)	0.000011121	4.420902882 Hartree
160	RY*(8)C7 s(0.07%)p27.34(1.90%)d99.99(98.03%)	0.000011075	2.403079547 Hartree
161	RY*(9)C7 s(2.76%)p1.56(4.31%)d33.63(92.92%)	0.000005799	2.550985665 Hartree
162	RY*(10)C7 s(0.43%)p8.44(3.63%)d99.99(95.94%)	0.000004149	2.243794862 Hartree
163	RY*(1)C8 s(0.34%)p99.99(96.01%)d10.62(3.65%)	0.005743588	1.495972365 Hartree
164	RY*(2)C8 s(0.25%)p99.99(99.21%)d2.21(0.54%)	0.003366808	1.003471195 Hartree
165	RY*(3)C8 s(0.00%)p1.00(25.87%)d2.87(74.13%)	0.001105691	1.870018708 Hartree
166	RY*(4)C8 s(0.02%)p99.99(70.74%)d99.99(29.24%)	0.000620325	1.246211788 Hartree
167	RY*(5)C8 s(94.28%)p0.00(0.37%)d0.06(5.35%)	0.000256931	1.465021773 Hartree
168	RY*(6)C8 s(0.25%)p3.36(0.86%)d99.99(98.89%)	0.000107801	2.736346355 Hartree
169	RY*(7)C8 s(2.71%)p1.12(3.02%)d34.83(94.27%)	0.000037158	2.485231060 Hartree
170	RY*(8)C8 s(2.14%)p0.84(1.79%)d44.86(96.07%)	0.000011589	2.552118745 Hartree
171	RY*(9)C8 s(99.80%)p0.00(0.07%)d0.00(0.13%)	0.000013167	4.374234082 Hartree
172	RY*(10)C8 s(0.28%)p8.49(2.35%)d99.99(97.38%)	0.000013330	2.265365155 Hartree
173	RY*(1)H9 s(100.00%)	0.001159959	0.881783685 Hartree
174	RY*(1)H10 s(100.00%)	0.000467872	0.702483321 Hartree
175	RY*(1)H11 s(100.00%)	0.000455815	0.698228339 Hartree
176	RY*(1)H12 s(100.00%)	0.000479872	0.704782473 Hartree
177	RY*(1)H13 s(100.00%)	0.001048208	0.734141248 Hartree
178	RY*(1)O14 s(0.81%)p99.99(97.43%)d2.19(1.77%)	0.003639629	1.630666807 Hartree
179	RY*(2)O14 s(7.13%)p12.68(90.34%)d0.35(2.53%)	0.000434437	1.409900402 Hartree
180	RY*(3)O14 s(67.71%)p0.11(7.68%)d0.36(24.62%)	0.000384922	2.537307295 Hartree
181	RY*(4)O14 s(15.00%)p2.54(38.16%)d3.12(46.84%)	0.000150376	1.902561053 Hartree
182	RY*(5)O14 s(37.35%)p0.76(28.36%)d0.92(34.29%)	0.000075345	2.256696575 Hartree
183	RY*(6)O14 s(15.37%)p0.48(7.39%)d5.02(77.24%)	0.000047415	2.437166041 Hartree
184	RY*(7)O14 s(4.45%)p0.14(0.62%)d21.35(94.93%)	0.000009638	2.195113251 Hartree
185	RY*(8)O14 s(28.93%)p0.64(18.60%)d1.81(52.47%)	0.000012342	3.115817931 Hartree
186	RY*(9)O14 s(19.01%)p0.64(12.17%)d3.62(68.82%)	0.000010195	2.619807348 Hartree
187	RY*(10)O14 s(4.30%)p0.08(0.36%)d22.18(95.34%)	0.000004483	2.212647493 Hartree
188	RY*(1)C15 s(1.43%)p66.01(94.51%)d2.83(4.06%)	0.006922219	1.516405400 Hartree
189	RY*(2)C15 s(0.82%)p99.99(97.15%)d2.48(2.03%)	0.004717840	1.353542691 Hartree
190	RY*(3)C15 s(8.45%)p10.62(89.68%)d0.22(1.87%)	0.002587798	1.050093211 Hartree
191	RY*(4)C15 s(73.27%)p0.09(6.82%)d0.27(19.91%)	0.001081966	1.465848398 Hartree
192	RY*(5)C15 s(11.40%)p0.13(1.44%)d7.64(87.15%)	0.000925322	2.121979583 Hartree
193	RY*(6)C15 s(1.77%)p1.88(3.31%)d53.72(94.92%)	0.000246653	2.699786555 Hartree
194	RY*(7)C15 s(3.40%)p0.76(2.60%)d27.62(94.00%)	0.000132430	2.255782830 Hartree
195	RY*(8)C15 s(1.62%)p2.65(4.28%)d58.21(94.10%)	0.000073309	2.650420718 Hartree
196	RY*(9)C15 s(97.50%)p0.00(0.09%)d0.02(2.41%)	0.000031469	4.679785793 Hartree
197	RY*(10)C15 s(0.40%)p0.97(0.38%)d99.99(99.22%)	0.000032578	2.654742020 Hartree
198	RY*(1)C16 s(0.05%)p99.99(96.70%)d59.80(3.25%)	0.006392541	1.469240077 Hartree
199	RY*(2)C16 s(0.71%)p99.99(98.04%)d1.77(1.25%)	0.003871506	0.986805813 Hartree
200	RY*(3)C16 s(0.54%)p63.06(33.85%)d99.99(65.61%)	0.000905813	1.779875928 Hartree
201	RY*(4)C16 s(0.49%)p99.99(62.24%)d76.68(37.27%)	0.000633682	1.381620384 Hartree
202	RY*(5)C16 s(93.95%)p0.01(0.84%)d0.06(5.21%)	0.000276157	1.376649402 Hartree
203	RY*(6)C16 s(1.75%)p0.65(1.14%)d55.39(97.11%)	0.000097114	2.713260421 Hartree
204	RY*(7)C16 s(7.67%)p0.46(3.53%)d11.57(88.80%)	0.000035950	2.623344278 Hartree
205	RY*(8)C16 s(1.53%)p0.70(1.07%)d63.79(97.41%)	0.000010524	2.584816786 Hartree
206	RY*(9)C16 s(0.80%)p3.36(2.69%)d99.99(96.51%)	0.000013119	2.207220433 Hartree
207	RY*(10)C16 s(92.57%)p0.00(0.19%)d0.08(7.24%)	0.000012514	4.443325344 Hartree
208	RY*(1)C17 s(0.82%)p99.99(95.09%)d4.99(4.09%)	0.006239840	1.472916373 Hartree
209	RY*(2)C17 s(0.25%)p99.99(99.40%)d1.44(0.36%)	0.003730850	0.893329957 Hartree
210	RY*(3)C17 s(0.01%)p99.99(2.34%)d99.99(97.65%)	0.000848862	2.214206741 Hartree
211	RY*(4)C17 s(0.23%)p99.99(92.15%)d32.53(7.62%)	0.000591590	0.935208896 Hartree
212	RY*(5)C17 s(94.25%)p0.01(0.68%)d0.05(5.08%)	0.000255418	1.407097873 Hartree
213	RY*(6)C17 s(0.75%)p0.70(0.52%)d99.99(98.73%)	0.000115406	2.702014373 Hartree
214	RY*(7)C17 s(0.02%)p99.99(4.46%)d99.99(95.52%)	0.000003604	2.130211526 Hartree
215	RY*(8)C17 s(99.89%)p0.00(0.09%)d0.00(0.02%)	0.000012327	4.438141582 Hartree
216	RY*(9)C17 s(2.15%)p0.67(1.43%)d44.86(96.42%)	0.000008565	2.688435357 Hartree
217	RY*(10)C17 s(1.69%)p2.46(4.16%)d55.77(94.15%)	0.000008759	2.399076929 Hartree
218	RY*(1)C18 s(0.97%)p97.76(94.74%)d4.43(4.30%)	0.005987166	1.472431078 Hartree
219	RY*(2)C18 s(0.00%)p1.00(99.65%)d0.00(0.35%)	0.003414475	0.886733542 Hartree
220	RY*(3)C18 s(0.01%)p1.00(3.94%)d24.38(96.05%)	0.000827888	2.188800373 Hartree
221	RY*(4)C18 s(0.02%)p99.99(91.15%)d99.99(8.84%)	0.000643658	0.949681372 Hartree
222	RY*(5)C18 s(93.40%)p0.00(0.28%)d0.07(6.32%)	0.000183337	1.464683839 Hartree
223	RY*(6)C18 s(0.04%)p12.56(0.45%)d99.99(99.51%)	0.000117444	2.709581901 Hartree
224	RY*(7)C18 s(99.90%)p0.00(0.10%)d0.00(0.00%)	0.000009995	4.378984771 Hartree
225	RY*(8)C18 s(0.08%)p14.48(1.22%)d99.99(98.70%)	0.000015337	2.492481534 Hartree
226	RY*(9)C18 s(0.30%)p16.47(4.95%)d99.99(94.75%)	0.000000306	2.074845229 Hartree
227	RY*(10)C18 s(5.33%)p0.72(3.84%)d17.03(90.82%)	0.000004375	2.618723384 Hartree
228	RY*(1)C19 s(0.80%)p99.99(95.07%)d5.14(4.13%)	0.006181564	1.471199128 Hartree
229	RY*(2)C19 s(0.11%)p99.99(99.54%)d3.24(0.35%)	0.003658682	0.887730778 Hartree
230	RY*(3)C19 s(0.03%)p99.99(4.87%)d99.99(95.10%)	0.000857952	2.180434480 Hartree
231	RY*(4)C19 s(0.08%)p99.99(89.97%)d99.99(9.95%)	0.000636658	0.962964052 Hartree
232	RY*(5)C19 s(93.48%)p0.00(0.38%)d0.07(6.14%)	0.000226989	1.451134382 Hartree
233	RY*(6)C19 s(1.29%)p0.38(0.48%)d76.30(98.23%)	0.000113663	2.698726475 Hartree
234	RY*(7)C19 s(3.62%)p1.30(4.72%)d25.30(91.66%)	0.000006384	2.530696683 Hartree
235	RY*(8)C19 s(99.83%)p0.00(0.09%)d0.00(0.08%)	0.000010229	4.394001562 Hartree
236	RY*(9)C19 s(0.07%)p60.58(4.22%)d99.99(95.71%)	0.000004388	2.148453069 Hartree
237	RY*(10)C19 s(0.74%)p1.29(0.96%)d99.99(98.30%)	0.000009767	2.528744853 Hartree
238	RY*(1)C20 s(0.76%)p99.99(95.55%)d4.85(3.69%)	0.006456477	1.484921151 Hartree
239	RY*(2)C20 s(0.19%)p99.99(98.97%)d4.40(0.84%)	0.003355463	0.942407829 Hartree
240	RY*(3)C20 s(0.12%)p99.99(40.94%)d99.99(58.94%)	0.000981770	1.681884174 Hartree
241	RY*(4)C20 s(0.37%)p99.99(56.64%)d99.99(43.00%)	0.000721390	1.477789791 Hartree
242	RY*(5)C20 s(95.18%)p0.00(0.45%)d0.05(4.37%)	0.000299053	1.396669218 Hartree
243	RY*(6)C20 s(0.05%)p17.29(0.93%)d99.99(99.02%)	0.000100158	2.720736250 Hartree
244	RY*(7)C20 s(0.08%)p29.90(2.34%)d99.99(97.59%)	0.000015086	2.152721751 Hartree
245	RY*(8)C20 s(99.86%)p0.00(0.09%)d0.00(0.05%)	0.000016917	4.525851103 Hartree
246	RY*(9)C20 s(0.94%)p1.11(1.04%)d99.99(98.01%)	0.000015598	2.719410051 Hartree
247	RY*(10)C20 s(2.49%)p1.35(3.35%)d37.78(94.15%)	0.000018626	2.426769723 Hartree
248	RY*(1)H21 s(100.00%)	0.000554425	0.741138324 Hartree
249	RY*(1)H22 s(100.00%)	0.000482771	0.709808401 Hartree
250	RY*(1)H23 s(100.00%)	0.000467418	0.711444730 Hartree
251	RY*(1)H24 s(100.00%)	0.000483787	0.712544925 Hartree
252	RY*(1)H25 s(100.00%)	0.001062466	0.767172176 Hartree
253	RY*(1)O26 s(0.35%)p99.99(97.97%)d4.72(1.67%)	0.002580940	1.325403388 Hartree
254	RY*(2)O26 s(3.14%)p29.30(91.88%)d1.59(4.99%)	0.001552080	1.442923459 Hartree
255	RY*(3)O26 s(53.10%)p0.76(40.26%)d0.13(6.64%)	0.000394519	1.990149164 Hartree
256	RY*(4)O26 s(32.22%)p1.99(64.14%)d0.11(3.64%)	0.000077204	1.556675878 Hartree
257	RY*(5)O26 s(99.71%)p0.00(0.28%)d0.00(0.00%)	0.000007831	4.120633284 Hartree
258	RY*(6)O26 s(8.72%)p0.06(0.54%)d10.40(90.73%)	0.000011409	2.525690089 Hartree
259	RY*(7)O26 s(0.76%)p0.50(0.38%)d99.99(98.86%)	0.000011137	2.513936451 Hartree
260	RY*(8)O26 s(0.47%)p4.41(2.07%)d99.99(97.46%)	0.000007763	2.497429708 Hartree
261	RY*(9)O26 s(0.01%)p1.00(2.34%)d41.76(97.65%)	0.000014697	2.492573737 Hartree
262	RY*(10)O26 s(1.56%)p0.35(0.54%)d62.91(97.90%)	0.000010136	2.300747601 Hartree
263	RY*(1)H27 s(100.00%)	0.002550280	0.846503237 Hartree
264	RY*(1)H28 s(100.00%)	0.001326281	0.819796701 Hartree

Natural Bond Orbitals

Display Range		- / 264
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	24, 25	1.980856125	-0.847234399 Hartree
2	BD(1)C1-C15	26, 27	1.969167925	-0.830078626 Hartree
3	BD(1)C1-O26	28, 29	1.991711819	-1.058107110 Hartree
4	BD(1)C1-H28	30, 31	1.974256307	-0.697844830 Hartree
5	BD(1)C2-C3	32, 33	1.980530058	-0.892242285 Hartree
6	BD(1)C2-O14	34, 35	1.995463461	-1.368131776 Hartree
7	BD(2)C2-O14	36, 37	1.982663179	-0.520673569 Hartree
8	BD(1)C3-C4	38, 39	1.975404315	-0.917678515 Hartree
9	BD(1)C3-C8	40, 41	1.976544339	-0.927473954 Hartree
10	BD(2)C3-C8	42, 43	1.655004293	-0.318279775 Hartree
11	BD(1)C4-C5	44, 45	1.981448094	-0.929546400 Hartree
12	BD(2)C4-C5	46, 47	1.645687901	-0.310334278 Hartree
13	BD(1)C4-H13	48, 49	1.982472928	-0.707265180 Hartree
14	BD(1)C5-C6	50, 51	1.982184304	-0.926513357 Hartree
15	BD(1)C5-H12	52, 53	1.984409181	-0.710103678 Hartree
16	BD(1)C6-C7	54, 55	1.982118980	-0.928628826 Hartree
17	BD(2)C6-C7	56, 57	1.645444771	-0.312853223 Hartree
18	BD(1)C6-H11	58, 59	1.984677509	-0.717116394 Hartree
19	BD(1)C7-C8	60, 61	1.980953307	-0.930127648 Hartree
20	BD(1)C7-H10	62, 63	1.984433915	-0.711883042 Hartree
21	BD(1)C8-H9	64, 65	1.982254353	-0.722430993 Hartree
22	BD(1)C15-C16	66, 67	1.974883889	-0.910549293 Hartree
23	BD(1)C15-C20	68, 69	1.976199052	-0.918254496 Hartree
24	BD(2)C15-C20	70, 71	1.669082717	-0.306743064 Hartree
25	BD(1)C16-C17	72, 73	1.980750165	-0.915056576 Hartree
26	BD(2)C16-C17	74, 75	1.659969633	-0.302033278 Hartree
27	BD(1)C16-H25	76, 77	1.982890689	-0.699490102 Hartree
28	BD(1)C17-C18	78, 79	1.981852877	-0.913074115 Hartree
29	BD(1)C17-H24	80, 81	1.984575785	-0.700703616 Hartree
30	BD(1)C18-C19	82, 83	1.981642178	-0.915135022 Hartree
31	BD(2)C18-C19	84, 85	1.664236230	-0.303939476 Hartree
32	BD(1)C18-H23	86, 87	1.984643236	-0.702266343 Hartree
33	BD(1)C19-C20	88, 89	1.980421878	-0.915890512 Hartree
34	BD(1)C19-H22	90, 91	1.984512424	-0.703069763 Hartree
35	BD(1)C20-H21	92, 93	1.983706024	-0.704663439 Hartree
36	BD(1)O26-H27	94, 95	1.988983290	-0.919588461 Hartree
37	CR(1)C1	96	1.998980336	-11.163113491 Hartree
38	CR(1)C2	97	1.999239795	-11.210307882 Hartree
39	CR(1)C3	98	1.998920345	-11.093477140 Hartree
40	CR(1)C4	99	1.999077115	-11.094114161 Hartree
41	CR(1)C5	100	1.999092166	-11.092008079 Hartree
42	CR(1)C6	101	1.999087413	-11.101827973 Hartree
43	CR(1)C7	102	1.999096413	-11.093612444 Hartree
44	CR(1)C8	103	1.999074725	-11.100202143 Hartree
45	CR(1)O14	104	1.999778757	-20.297895216 Hartree
46	CR(1)C15	105	1.998978500	-11.083815361 Hartree
47	CR(1)C16	106	1.999022287	-11.077613862 Hartree
48	CR(1)C17	107	1.999094460	-11.082844590 Hartree
49	CR(1)C18	108	1.999086513	-11.083616672 Hartree
50	CR(1)C19	109	1.999084890	-11.084080131 Hartree
51	CR(1)C20	110	1.999021501	-11.081506384 Hartree
52	CR(1)O26	111	1.999834050	-20.349200664 Hartree
53	LP(1)O14	112	1.977151162	-0.946550577 Hartree
54	LP(2)O14	113	1.912970599	-0.463341145 Hartree
55	LP(1)O26	114	1.984090944	-0.819253571 Hartree
56	LP(2)O26	115	1.965650935	-0.475622670 Hartree
57	RY*(1)C1	116	0.007788730	1.320428142 Hartree
58	RY*(2)C1	117	0.004512279	0.977335013 Hartree
59	RY*(3)C1	118	0.002556667	1.983125093 Hartree
60	RY*(4)C1	119	0.001134437	2.227728127 Hartree
61	RY*(5)C1	120	0.000914620	1.984491451 Hartree
62	RY*(6)C1	121	0.000509619	1.699990889 Hartree
63	RY*(7)C1	122	0.000293926	2.257178478 Hartree
64	RY*(8)C1	123	0.000106241	2.417792263 Hartree
65	RY*(9)C1	124	0.000040030	2.489004573 Hartree
66	RY*(10)C1	125	0.000025748	4.752046040 Hartree
67	RY*(1)C2	126	0.017041921	1.075866260 Hartree
68	RY*(2)C2	127	0.004395143	1.744884844 Hartree
69	RY*(3)C2	128	0.003194671	1.534531752 Hartree
70	RY*(4)C2	129	0.002409245	1.988203805 Hartree
71	RY*(5)C2	130	0.001547908	1.980667881 Hartree
72	RY*(6)C2	131	0.000774582	1.970258009 Hartree
73	RY*(7)C2	132	0.000216469	2.463105813 Hartree
74	RY*(8)C2	133	0.000135185	2.430694353 Hartree
75	RY*(9)C2	134	0.000068361	4.130630291 Hartree
76	RY*(10)C2	135	0.000017607	2.754697493 Hartree
77	RY*(1)C3	136	0.007042814	1.592174755 Hartree
78	RY*(2)C3	137	0.006169055	1.399822467 Hartree
79	RY*(3)C3	138	0.001031902	1.005587012 Hartree
80	RY*(4)C3	139	0.000872883	2.152842138 Hartree
81	RY*(5)C3	140	0.000562760	1.430795546 Hartree
82	RY*(6)C3	141	0.000156789	2.200758725 Hartree
83	RY*(7)C3	142	0.000136863	2.683228612 Hartree
84	RY*(8)C3	143	0.000086281	2.833695157 Hartree
85	RY*(9)C3	144	0.000032890	4.260510589 Hartree
86	RY*(10)C3	145	0.000016918	2.796966611 Hartree
87	RY*(1)C4	146	0.007052536	1.431225776 Hartree
88	RY*(2)C4	147	0.004436461	0.999654957 Hartree
89	RY*(3)C4	148	0.001027906	1.779830666 Hartree
90	RY*(4)C4	149	0.000505863	1.333822490 Hartree
91	RY*(5)C4	150	0.000284517	1.400271150 Hartree
92	RY*(6)C4	151	0.000102391	2.716826708 Hartree
93	RY*(7)C4	152	0.000031903	2.541527525 Hartree
94	RY*(8)C4	153	0.000009279	2.626087504 Hartree
95	RY*(9)C4	154	0.000014675	4.431340246 Hartree
96	RY*(10)C4	155	0.000002907	2.157001274 Hartree
97	RY*(1)C5	156	0.006112601	1.466505761 Hartree
98	RY*(2)C5	157	0.003565351	0.886176587 Hartree
99	RY*(3)C5	158	0.000703449	2.199042259 Hartree
100	RY*(4)C5	159	0.000537810	0.931655259 Hartree
101	RY*(5)C5	160	0.000258352	1.385323753 Hartree
102	RY*(6)C5	161	0.000121622	2.699842345 Hartree
103	RY*(7)C5	162	0.000012509	2.427966745 Hartree
104	RY*(8)C5	163	0.000013781	4.435189657 Hartree
105	RY*(9)C5	164	0.000004360	2.530645689 Hartree
106	RY*(10)C5	165	0.000002930	2.217852493 Hartree
107	RY*(1)C6	166	0.006035404	1.460144108 Hartree
108	RY*(2)C6	167	0.003441549	0.873623740 Hartree
109	RY*(3)C6	168	0.000906898	2.211956572 Hartree
110	RY*(4)C6	169	0.000542666	0.898955790 Hartree
111	RY*(5)C6	170	0.000177912	1.473101065 Hartree
112	RY*(6)C6	171	0.000119719	2.692933025 Hartree
113	RY*(7)C6	172	0.000007461	2.685779409 Hartree
114	RY*(8)C6	173	0.000012829	2.427204386 Hartree
115	RY*(9)C6	174	0.000009360	4.341365814 Hartree
116	RY*(10)C6	175	0.000000048	2.026663038 Hartree
117	RY*(1)C7	176	0.006430478	1.461231193 Hartree
118	RY*(2)C7	177	0.003653284	0.885992610 Hartree
119	RY*(3)C7	178	0.000716260	2.206090318 Hartree
120	RY*(4)C7	179	0.000634427	0.916317285 Hartree
121	RY*(5)C7	180	0.000271814	1.392602006 Hartree
122	RY*(6)C7	181	0.000113197	2.690748458 Hartree
123	RY*(7)C7	182	0.000011121	4.420902882 Hartree
124	RY*(8)C7	183	0.000011075	2.403079547 Hartree
125	RY*(9)C7	184	0.000005799	2.550985665 Hartree
126	RY*(10)C7	185	0.000004149	2.243794862 Hartree
127	RY*(1)C8	186	0.005743588	1.495972365 Hartree
128	RY*(2)C8	187	0.003366808	1.003471195 Hartree
129	RY*(3)C8	188	0.001105691	1.870018708 Hartree
130	RY*(4)C8	189	0.000620325	1.246211788 Hartree
131	RY*(5)C8	190	0.000256931	1.465021773 Hartree
132	RY*(6)C8	191	0.000107801	2.736346355 Hartree
133	RY*(7)C8	192	0.000037158	2.485231060 Hartree
134	RY*(8)C8	193	0.000011589	2.552118745 Hartree
135	RY*(9)C8	194	0.000013167	4.374234082 Hartree
136	RY*(10)C8	195	0.000013330	2.265365155 Hartree
137	RY*(1)H9	196	0.001159959	0.881783685 Hartree
138	RY*(1)H10	197	0.000467872	0.702483321 Hartree
139	RY*(1)H11	198	0.000455815	0.698228339 Hartree
140	RY*(1)H12	199	0.000479872	0.704782473 Hartree
141	RY*(1)H13	200	0.001048208	0.734141248 Hartree
142	RY*(1)O14	201	0.003639629	1.630666807 Hartree
143	RY*(2)O14	202	0.000434437	1.409900402 Hartree
144	RY*(3)O14	203	0.000384922	2.537307295 Hartree
145	RY*(4)O14	204	0.000150376	1.902561053 Hartree
146	RY*(5)O14	205	0.000075345	2.256696575 Hartree
147	RY*(6)O14	206	0.000047415	2.437166041 Hartree
148	RY*(7)O14	207	0.000009638	2.195113251 Hartree
149	RY*(8)O14	208	0.000012342	3.115817931 Hartree
150	RY*(9)O14	209	0.000010195	2.619807348 Hartree
151	RY*(10)O14	210	0.000004483	2.212647493 Hartree
152	RY*(1)C15	211	0.006922219	1.516405400 Hartree
153	RY*(2)C15	212	0.004717840	1.353542691 Hartree
154	RY*(3)C15	213	0.002587798	1.050093211 Hartree
155	RY*(4)C15	214	0.001081966	1.465848398 Hartree
156	RY*(5)C15	215	0.000925322	2.121979583 Hartree
157	RY*(6)C15	216	0.000246653	2.699786555 Hartree
158	RY*(7)C15	217	0.000132430	2.255782830 Hartree
159	RY*(8)C15	218	0.000073309	2.650420718 Hartree
160	RY*(9)C15	219	0.000031469	4.679785793 Hartree
161	RY*(10)C15	220	0.000032578	2.654742020 Hartree
162	RY*(1)C16	221	0.006392541	1.469240077 Hartree
163	RY*(2)C16	222	0.003871506	0.986805813 Hartree
164	RY*(3)C16	223	0.000905813	1.779875928 Hartree
165	RY*(4)C16	224	0.000633682	1.381620384 Hartree
166	RY*(5)C16	225	0.000276157	1.376649402 Hartree
167	RY*(6)C16	226	0.000097114	2.713260421 Hartree
168	RY*(7)C16	227	0.000035950	2.623344278 Hartree
169	RY*(8)C16	228	0.000010524	2.584816786 Hartree
170	RY*(9)C16	229	0.000013119	2.207220433 Hartree
171	RY*(10)C16	230	0.000012514	4.443325344 Hartree
172	RY*(1)C17	231	0.006239840	1.472916373 Hartree
173	RY*(2)C17	232	0.003730850	0.893329957 Hartree
174	RY*(3)C17	233	0.000848862	2.214206741 Hartree
175	RY*(4)C17	234	0.000591590	0.935208896 Hartree
176	RY*(5)C17	235	0.000255418	1.407097873 Hartree
177	RY*(6)C17	236	0.000115406	2.702014373 Hartree
178	RY*(7)C17	237	0.000003604	2.130211526 Hartree
179	RY*(8)C17	238	0.000012327	4.438141582 Hartree
180	RY*(9)C17	239	0.000008565	2.688435357 Hartree
181	RY*(10)C17	240	0.000008759	2.399076929 Hartree
182	RY*(1)C18	241	0.005987166	1.472431078 Hartree
183	RY*(2)C18	242	0.003414475	0.886733542 Hartree
184	RY*(3)C18	243	0.000827888	2.188800373 Hartree
185	RY*(4)C18	244	0.000643658	0.949681372 Hartree
186	RY*(5)C18	245	0.000183337	1.464683839 Hartree
187	RY*(6)C18	246	0.000117444	2.709581901 Hartree
188	RY*(7)C18	247	0.000009995	4.378984771 Hartree
189	RY*(8)C18	248	0.000015337	2.492481534 Hartree
190	RY*(9)C18	249	0.000000306	2.074845229 Hartree
191	RY*(10)C18	250	0.000004375	2.618723384 Hartree
192	RY*(1)C19	251	0.006181564	1.471199128 Hartree
193	RY*(2)C19	252	0.003658682	0.887730778 Hartree
194	RY*(3)C19	253	0.000857952	2.180434480 Hartree
195	RY*(4)C19	254	0.000636658	0.962964052 Hartree
196	RY*(5)C19	255	0.000226989	1.451134382 Hartree
197	RY*(6)C19	256	0.000113663	2.698726475 Hartree
198	RY*(7)C19	257	0.000006384	2.530696683 Hartree
199	RY*(8)C19	258	0.000010229	4.394001562 Hartree
200	RY*(9)C19	259	0.000004388	2.148453069 Hartree
201	RY*(10)C19	260	0.000009767	2.528744853 Hartree
202	RY*(1)C20	261	0.006456477	1.484921151 Hartree
203	RY*(2)C20	262	0.003355463	0.942407829 Hartree
204	RY*(3)C20	263	0.000981770	1.681884174 Hartree
205	RY*(4)C20	264	0.000721390	1.477789791 Hartree
206	RY*(5)C20	265	0.000299053	1.396669218 Hartree
207	RY*(6)C20	266	0.000100158	2.720736250 Hartree
208	RY*(7)C20	267	0.000015086	2.152721751 Hartree
209	RY*(8)C20	268	0.000016917	4.525851103 Hartree
210	RY*(9)C20	269	0.000015598	2.719410051 Hartree
211	RY*(10)C20	270	0.000018626	2.426769723 Hartree
212	RY*(1)H21	271	0.000554425	0.741138324 Hartree
213	RY*(1)H22	272	0.000482771	0.709808401 Hartree
214	RY*(1)H23	273	0.000467418	0.711444730 Hartree
215	RY*(1)H24	274	0.000483787	0.712544925 Hartree
216	RY*(1)H25	275	0.001062466	0.767172176 Hartree
217	RY*(1)O26	276	0.002580940	1.325403388 Hartree
218	RY*(2)O26	277	0.001552080	1.442923459 Hartree
219	RY*(3)O26	278	0.000394519	1.990149164 Hartree
220	RY*(4)O26	279	0.000077204	1.556675878 Hartree
221	RY*(5)O26	280	0.000007831	4.120633284 Hartree
222	RY*(6)O26	281	0.000011409	2.525690089 Hartree
223	RY*(7)O26	282	0.000011137	2.513936451 Hartree
224	RY*(8)O26	283	0.000007763	2.497429708 Hartree
225	RY*(9)O26	284	0.000014697	2.492573737 Hartree
226	RY*(10)O26	285	0.000010136	2.300747601 Hartree
227	RY*(1)H27	286	0.002550280	0.846503237 Hartree
228	RY*(1)H28	287	0.001326281	0.819796701 Hartree
229	BD*(1)C1-C2		0.056137211	0.618446892 Hartree
230	BD*(1)C1-C15		0.031497891	0.669941366 Hartree
231	BD*(1)C1-O26		0.018960569	0.579758988 Hartree
232	BD*(1)C1-H28		0.020750953	0.701072808 Hartree
233	BD*(1)C2-C3		0.046295589	0.715618548 Hartree
234	BD*(1)C2-O14		0.007636137	0.847016291 Hartree
235	BD*(2)C2-O14		0.106989518	0.198197514 Hartree
236	BD*(1)C3-C4		0.019791078	0.839641762 Hartree
237	BD*(1)C3-C8		0.020360874	0.842637852 Hartree
238	BD*(2)C3-C8		0.374520379	0.162983157 Hartree
239	BD*(1)C4-C5		0.012787618	0.862036306 Hartree
240	BD*(2)C4-C5		0.283956139	0.183497628 Hartree
241	BD*(1)C4-H13		0.010577996	0.758966121 Hartree
242	BD*(1)C5-C6		0.014210566	0.845193983 Hartree
243	BD*(1)C5-H12		0.010002692	0.745910948 Hartree
244	BD*(1)C6-C7		0.013924534	0.846673075 Hartree
245	BD*(2)C6-C7		0.316116678	0.172652901 Hartree
246	BD*(1)C6-H11		0.009512517	0.742475978 Hartree
247	BD*(1)C7-C8		0.013373006	0.852617620 Hartree
248	BD*(1)C7-H10		0.009741568	0.743273472 Hartree
249	BD*(1)C8-H9		0.011023327	0.748770786 Hartree
250	BD*(1)C15-C16		0.021727125	0.856250582 Hartree
251	BD*(1)C15-C20		0.020410299	0.861387510 Hartree
252	BD*(2)C15-C20		0.348070226	0.183969788 Hartree
253	BD*(1)C16-C17		0.013255695	0.868305003 Hartree
254	BD*(2)C16-C17		0.311279693	0.188379067 Hartree
255	BD*(1)C16-H25		0.011003969	0.754378070 Hartree
256	BD*(1)C17-C18		0.013978641	0.858367540 Hartree
257	BD*(1)C17-H24		0.009683830	0.753941202 Hartree
258	BD*(1)C18-C19		0.013906643	0.860151307 Hartree
259	BD*(2)C18-C19		0.322807930	0.183697036 Hartree
260	BD*(1)C18-H23		0.009693069	0.753414104 Hartree
261	BD*(1)C19-C20		0.013193181	0.860106685 Hartree
262	BD*(1)C19-H22		0.009616192	0.750716940 Hartree
263	BD*(1)C20-H21		0.010564176	0.737039431 Hartree
264	BD*(1)O26-H27		0.021614681	0.725406550 Hartree

Quote

THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. -- VLADIMIR NABAKOV

WebMO Job Summary

265154: R-Benzoin (Conformer 1), Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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