WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₁₃H₂₀O
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-582.617252863 Hartree
Dipole Moment	3.0443 Debye
Server	batch (526837)
CPU time	4340 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	1.5144362	0.05051615408
b	0.2058773	0.00686732753
c	0.1879327	0.00626876010

Molecular Orbitals

Display Range		- / 250
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.12053 Hartree
2	-	2	-10.26291 Hartree
3	-	2	-10.20619 Hartree
4	-	2	-10.20530 Hartree
5	-	2	-10.19307 Hartree
6	-	2	-10.19170 Hartree
7	-	2	-10.19063 Hartree
8	-	2	-10.18539 Hartree
9	-	2	-10.18437 Hartree
10	-	2	-10.18209 Hartree
11	-	2	-10.18013 Hartree
12	-	2	-10.17936 Hartree
13	-	2	-10.17831 Hartree
14	-	2	-10.17783 Hartree
15	-	2	-1.01783 Hartree
16	-	2	-0.83175 Hartree
17	-	2	-0.81064 Hartree
18	-	2	-0.78420 Hartree
19	-	2	-0.75203 Hartree
20	-	2	-0.73414 Hartree
21	-	2	-0.69234 Hartree
22	-	2	-0.68714 Hartree
23	-	2	-0.67741 Hartree
24	-	2	-0.61767 Hartree
25	-	2	-0.60303 Hartree
26	-	2	-0.53582 Hartree
27	-	2	-0.51914 Hartree
28	-	2	-0.50538 Hartree
29	-	2	-0.48253 Hartree
30	-	2	-0.46460 Hartree
31	-	2	-0.45426 Hartree
32	-	2	-0.43933 Hartree
33	-	2	-0.43553 Hartree
34	-	2	-0.43145 Hartree
35	-	2	-0.42967 Hartree
36	-	2	-0.41819 Hartree
37	-	2	-0.41336 Hartree
38	-	2	-0.39944 Hartree
39	-	2	-0.38696 Hartree
40	-	2	-0.38535 Hartree
41	-	2	-0.37679 Hartree
42	-	2	-0.37465 Hartree
43	-	2	-0.37219 Hartree
44	-	2	-0.36751 Hartree
45	-	2	-0.36378 Hartree
46	-	2	-0.35264 Hartree
47	-	2	-0.34090 Hartree
48	-	2	-0.33994 Hartree
49	-	2	-0.32135 Hartree
50	-	2	-0.30395 Hartree
51	-	2	-0.23638 Hartree
52	-	2	-0.23158 Hartree
53	-	2	-0.21988 Hartree
54	-	0	-0.06116 Hartree
55	-	0	0.02537 Hartree
56	-	0	0.03590 Hartree
57	-	0	0.08000 Hartree
58	-	0	0.09399 Hartree
59	-	0	0.10149 Hartree
60	-	0	0.10222 Hartree
61	-	0	0.11526 Hartree
62	-	0	0.12643 Hartree
63	-	0	0.13351 Hartree
64	-	0	0.14257 Hartree
65	-	0	0.15242 Hartree
66	-	0	0.15636 Hartree
67	-	0	0.16408 Hartree
68	-	0	0.16551 Hartree
69	-	0	0.16764 Hartree
70	-	0	0.17318 Hartree
71	-	0	0.18165 Hartree
72	-	0	0.18440 Hartree
73	-	0	0.19227 Hartree
74	-	0	0.20269 Hartree
75	-	0	0.21758 Hartree
76	-	0	0.22231 Hartree
77	-	0	0.22583 Hartree
78	-	0	0.23523 Hartree
79	-	0	0.24331 Hartree
80	-	0	0.24583 Hartree
81	-	0	0.25522 Hartree
82	-	0	0.26328 Hartree
83	-	0	0.27636 Hartree
84	-	0	0.31308 Hartree
85	-	0	0.33847 Hartree
86	-	0	0.36533 Hartree
87	-	0	0.38154 Hartree
88	-	0	0.41841 Hartree
89	-	0	0.44597 Hartree
90	-	0	0.45691 Hartree
91	-	0	0.48474 Hartree
92	-	0	0.49895 Hartree
93	-	0	0.51475 Hartree
94	-	0	0.51968 Hartree
95	-	0	0.53144 Hartree
96	-	0	0.53633 Hartree
97	-	0	0.55081 Hartree
98	-	0	0.55596 Hartree
99	-	0	0.56142 Hartree
100	-	0	0.56826 Hartree
101	-	0	0.57616 Hartree
102	-	0	0.58924 Hartree
103	-	0	0.59325 Hartree
104	-	0	0.61078 Hartree
105	-	0	0.61164 Hartree
106	-	0	0.63233 Hartree
107	-	0	0.63992 Hartree
108	-	0	0.64716 Hartree
109	-	0	0.66210 Hartree
110	-	0	0.67533 Hartree
111	-	0	0.68446 Hartree
112	-	0	0.69225 Hartree
113	-	0	0.70213 Hartree
114	-	0	0.72168 Hartree
115	-	0	0.72959 Hartree
116	-	0	0.73124 Hartree
117	-	0	0.73871 Hartree
118	-	0	0.74428 Hartree
119	-	0	0.74849 Hartree
120	-	0	0.77753 Hartree
121	-	0	0.78075 Hartree
122	-	0	0.80376 Hartree
123	-	0	0.81816 Hartree
124	-	0	0.82588 Hartree
125	-	0	0.82936 Hartree
126	-	0	0.84162 Hartree
127	-	0	0.86048 Hartree
128	-	0	0.86720 Hartree
129	-	0	0.87009 Hartree
130	-	0	0.88629 Hartree
131	-	0	0.89122 Hartree
132	-	0	0.89556 Hartree
133	-	0	0.90254 Hartree
134	-	0	0.90621 Hartree
135	-	0	0.91518 Hartree
136	-	0	0.91871 Hartree
137	-	0	0.92806 Hartree
138	-	0	0.94208 Hartree
139	-	0	0.94772 Hartree
140	-	0	0.95242 Hartree
141	-	0	0.95892 Hartree
142	-	0	0.96627 Hartree
143	-	0	0.98258 Hartree
144	-	0	0.98525 Hartree
145	-	0	0.99353 Hartree
146	-	0	1.02163 Hartree
147	-	0	1.03259 Hartree
148	-	0	1.03478 Hartree
149	-	0	1.03917 Hartree
150	-	0	1.09656 Hartree
151	-	0	1.11363 Hartree
152	-	0	1.12624 Hartree
153	-	0	1.17793 Hartree
154	-	0	1.20895 Hartree
155	-	0	1.21757 Hartree
156	-	0	1.23024 Hartree
157	-	0	1.29399 Hartree
158	-	0	1.31566 Hartree
159	-	0	1.33187 Hartree
160	-	0	1.34148 Hartree
161	-	0	1.37929 Hartree
162	-	0	1.39310 Hartree
163	-	0	1.40314 Hartree
164	-	0	1.41484 Hartree
165	-	0	1.42156 Hartree
166	-	0	1.44040 Hartree
167	-	0	1.45972 Hartree
168	-	0	1.46383 Hartree
169	-	0	1.50538 Hartree
170	-	0	1.52377 Hartree
171	-	0	1.53606 Hartree
172	-	0	1.56594 Hartree
173	-	0	1.63849 Hartree
174	-	0	1.68427 Hartree
175	-	0	1.71624 Hartree
176	-	0	1.73334 Hartree
177	-	0	1.76836 Hartree
178	-	0	1.80484 Hartree
179	-	0	1.80830 Hartree
180	-	0	1.82788 Hartree
181	-	0	1.83588 Hartree
182	-	0	1.84770 Hartree
183	-	0	1.85418 Hartree
184	-	0	1.85491 Hartree
185	-	0	1.88183 Hartree
186	-	0	1.89127 Hartree
187	-	0	1.90730 Hartree
188	-	0	1.92089 Hartree
189	-	0	1.93633 Hartree
190	-	0	1.94470 Hartree
191	-	0	1.95214 Hartree
192	-	0	1.97422 Hartree
193	-	0	1.98437 Hartree
194	-	0	2.00128 Hartree
195	-	0	2.01065 Hartree
196	-	0	2.04803 Hartree
197	-	0	2.06563 Hartree
198	-	0	2.07115 Hartree
199	-	0	2.10255 Hartree
200	-	0	2.12273 Hartree
201	-	0	2.13735 Hartree
202	-	0	2.14261 Hartree
203	-	0	2.15237 Hartree
204	-	0	2.20656 Hartree
205	-	0	2.22203 Hartree
206	-	0	2.22966 Hartree
207	-	0	2.26214 Hartree
208	-	0	2.27136 Hartree
209	-	0	2.28876 Hartree
210	-	0	2.29644 Hartree
211	-	0	2.33943 Hartree
212	-	0	2.36756 Hartree
213	-	0	2.38274 Hartree
214	-	0	2.38762 Hartree
215	-	0	2.39631 Hartree
216	-	0	2.41977 Hartree
217	-	0	2.43920 Hartree
218	-	0	2.47561 Hartree
219	-	0	2.48380 Hartree
220	-	0	2.48757 Hartree
221	-	0	2.51145 Hartree
222	-	0	2.52574 Hartree
223	-	0	2.58647 Hartree
224	-	0	2.60994 Hartree
225	-	0	2.62947 Hartree
226	-	0	2.66657 Hartree
227	-	0	2.68840 Hartree
228	-	0	2.75193 Hartree
229	-	0	2.79692 Hartree
230	-	0	2.86975 Hartree
231	-	0	2.89833 Hartree
232	-	0	2.92109 Hartree
233	-	0	2.98329 Hartree
234	-	0	3.04924 Hartree
235	-	0	3.12961 Hartree
236	-	0	3.23938 Hartree
237	-	0	3.98814 Hartree
238	-	0	4.09126 Hartree
239	-	0	4.10616 Hartree
240	-	0	4.15057 Hartree
241	-	0	4.21577 Hartree
242	-	0	4.22981 Hartree
243	-	0	4.24531 Hartree
244	-	0	4.28357 Hartree
245	-	0	4.31036 Hartree
246	-	0	4.36030 Hartree
247	-	0	4.48598 Hartree
248	-	0	4.51721 Hartree
249	-	0	4.56830 Hartree
250	-	0	4.62420 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.69206
2	C	-0.00920
3	C	-0.23142
4	C	-0.46775
5	C	-0.48330
6	C	0.05882
7	C	-0.28044
8	C	-0.15206
9	C	-0.34221
10	C	0.53243
11	C	-0.76384
12	H	0.25434
13	H	0.24630
14	H	0.24615
15	O	-0.56684
16	H	0.22888
17	H	0.22550
18	H	0.26460
19	C	-0.69949
20	H	0.24679
21	H	0.23980
22	H	0.24356
23	H	0.24571
24	H	0.23860
25	H	0.24575
26	H	0.23112
27	H	0.21761
28	C	-0.69960
29	H	0.23434
30	H	0.24002
31	H	0.23914
32	H	0.23641
33	H	0.23597
34	H	0.23638

Natural Atomic Orbitals

Display Range		- / 250
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994498	-10.180096114 Hartree
2	C1 Val(2s)	1.104393325	-0.179873622 Hartree
3	C1 Ryd(3s)	0.000196227	1.278885365 Hartree
4	C1 Ryd(4s)	0.000025930	4.253100480 Hartree
5	C1 Val(2p)	1.173273584	-0.067934195 Hartree
6	C1 Ryd(3p)	0.001527986	0.603909761 Hartree
7	C1 Val(2p)	1.181645841	-0.070457071 Hartree
8	C1 Ryd(3p)	0.001463691	0.635422559 Hartree
9	C1 Val(2p)	1.224769434	-0.080767330 Hartree
10	C1 Ryd(3p)	0.000545740	0.640447214 Hartree
11	C1 Ryd(3d)	0.001082614	2.195730894 Hartree
12	C1 Ryd(3d)	0.001441506	2.172872853 Hartree
13	C1 Ryd(3d)	0.000962332	2.079149515 Hartree
14	C1 Ryd(3d)	0.000367894	1.966195008 Hartree
15	C1 Ryd(3d)	0.000368641	1.900885776 Hartree
16	C2 Cor(1s)	1.999996596	-10.193025753 Hartree
17	C2 Val(2s)	0.897242905	-0.068459721 Hartree
18	C2 Ryd(3s)	0.000381066	1.001463145 Hartree
19	C2 Ryd(4s)	0.000074363	4.323717388 Hartree
20	C2 Val(2p)	1.083219451	0.011319157 Hartree
21	C2 Ryd(3p)	0.002527189	0.838216377 Hartree
22	C2 Val(2p)	1.021225344	-0.022863281 Hartree
23	C2 Ryd(3p)	0.003576371	0.986504561 Hartree
24	C2 Val(2p)	0.995069268	-0.067153600 Hartree
25	C2 Ryd(3p)	0.002496036	0.772251819 Hartree
26	C2 Ryd(3d)	0.000850327	2.318638378 Hartree
27	C2 Ryd(3d)	0.000916151	2.071327322 Hartree
28	C2 Ryd(3d)	0.000497459	2.099530524 Hartree
29	C2 Ryd(3d)	0.000725635	2.333211021 Hartree
30	C2 Ryd(3d)	0.000403413	2.094993507 Hartree
31	C3 Cor(1s)	1.999996110	-10.178294623 Hartree
32	C3 Val(2s)	0.955840492	-0.079847945 Hartree
33	C3 Ryd(3s)	0.001026476	1.118752603 Hartree
34	C3 Ryd(4s)	0.000062372	4.232077134 Hartree
35	C3 Val(2p)	1.070305710	0.019054810 Hartree
36	C3 Ryd(3p)	0.002111658	0.767361444 Hartree
37	C3 Val(2p)	1.127367305	-0.044633452 Hartree
38	C3 Ryd(3p)	0.003823406	0.973862912 Hartree
39	C3 Val(2p)	1.064255829	-0.079178355 Hartree
40	C3 Ryd(3p)	0.003027676	0.759189575 Hartree
41	C3 Ryd(3d)	0.000807346	2.266877920 Hartree
42	C3 Ryd(3d)	0.000805155	2.057988151 Hartree
43	C3 Ryd(3d)	0.000740262	2.017534199 Hartree
44	C3 Ryd(3d)	0.000875040	2.329401246 Hartree
45	C3 Ryd(3d)	0.000374657	2.062456546 Hartree
46	C4 Cor(1s)	1.999994045	-10.190594170 Hartree
47	C4 Val(2s)	1.039370583	-0.155885763 Hartree
48	C4 Ryd(3s)	0.000805336	1.428061926 Hartree
49	C4 Ryd(4s)	0.000033944	4.352701629 Hartree
50	C4 Val(2p)	1.109013870	-0.057432605 Hartree
51	C4 Ryd(3p)	0.002907528	0.788787270 Hartree
52	C4 Val(2p)	1.185888384	-0.072363438 Hartree
53	C4 Ryd(3p)	0.003077454	0.838909683 Hartree
54	C4 Val(2p)	1.121580234	-0.063893350 Hartree
55	C4 Ryd(3p)	0.000967889	0.639979098 Hartree
56	C4 Ryd(3d)	0.000998823	2.218290316 Hartree
57	C4 Ryd(3d)	0.001059123	2.180447569 Hartree
58	C4 Ryd(3d)	0.001224227	2.158202290 Hartree
59	C4 Ryd(3d)	0.000473988	2.014633013 Hartree
60	C4 Ryd(3d)	0.000351850	1.980026149 Hartree
61	C5 Cor(1s)	1.999994053	-10.191649638 Hartree
62	C5 Val(2s)	1.038771524	-0.158705640 Hartree
63	C5 Ryd(3s)	0.000641358	1.477079032 Hartree
64	C5 Ryd(4s)	0.000033767	4.313474303 Hartree
65	C5 Val(2p)	1.107294945	-0.062545811 Hartree
66	C5 Ryd(3p)	0.002509990	0.801917514 Hartree
67	C5 Val(2p)	1.191539737	-0.078150574 Hartree
68	C5 Ryd(3p)	0.003772493	0.875221256 Hartree
69	C5 Val(2p)	1.133528252	-0.069486189 Hartree
70	C5 Ryd(3p)	0.001105119	0.671139597 Hartree
71	C5 Ryd(3d)	0.000991585	2.219257954 Hartree
72	C5 Ryd(3d)	0.001007576	2.165670434 Hartree
73	C5 Ryd(3d)	0.001224706	2.151119683 Hartree
74	C5 Ryd(3d)	0.000497586	2.064233814 Hartree
75	C5 Ryd(3d)	0.000384880	1.969698157 Hartree
76	C6 Cor(1s)	1.999996029	-10.206152852 Hartree
77	C6 Val(2s)	0.902030996	-0.080910238 Hartree
78	C6 Ryd(3s)	0.000771236	1.104588514 Hartree
79	C6 Ryd(4s)	0.000062018	4.344091229 Hartree
80	C6 Val(2p)	1.065028890	0.003880392 Hartree
81	C6 Ryd(3p)	0.002849007	0.918907631 Hartree
82	C6 Val(2p)	1.032694427	-0.015229621 Hartree
83	C6 Ryd(3p)	0.003735823	1.055907235 Hartree
84	C6 Val(2p)	0.927322500	-0.087500126 Hartree
85	C6 Ryd(3p)	0.003333424	0.739025169 Hartree
86	C6 Ryd(3d)	0.000843350	2.377009217 Hartree
87	C6 Ryd(3d)	0.000789814	2.031031927 Hartree
88	C6 Ryd(3d)	0.000429736	1.947578216 Hartree
89	C6 Ryd(3d)	0.000830578	2.386854248 Hartree
90	C6 Ryd(3d)	0.000465746	2.197761771 Hartree
91	C7 Cor(1s)	1.999996316	-10.177810385 Hartree
92	C7 Val(2s)	0.962679350	-0.071159824 Hartree
93	C7 Ryd(3s)	0.000913126	1.192896087 Hartree
94	C7 Ryd(4s)	0.000050126	4.092578018 Hartree
95	C7 Val(2p)	1.156667299	-0.015243933 Hartree
96	C7 Ryd(3p)	0.004333412	0.965837288 Hartree
97	C7 Val(2p)	1.111442236	-0.009497294 Hartree
98	C7 Ryd(3p)	0.004315850	0.969095362 Hartree
99	C7 Val(2p)	1.035455886	-0.089144081 Hartree
100	C7 Ryd(3p)	0.001004773	0.676585379 Hartree
101	C7 Ryd(3d)	0.000987832	2.389647468 Hartree
102	C7 Ryd(3d)	0.000724472	1.972386809 Hartree
103	C7 Ryd(3d)	0.000378687	1.922782452 Hartree
104	C7 Ryd(3d)	0.000853850	2.359223389 Hartree
105	C7 Ryd(3d)	0.000637400	2.173545600 Hartree
106	C8 Cor(1s)	1.999996414	-10.205263230 Hartree
107	C8 Val(2s)	0.969669923	-0.095425250 Hartree
108	C8 Ryd(3s)	0.000945843	1.181797773 Hartree
109	C8 Ryd(4s)	0.000054646	4.056618845 Hartree
110	C8 Val(2p)	1.131046513	-0.026764628 Hartree
111	C8 Ryd(3p)	0.004266563	0.955813978 Hartree
112	C8 Val(2p)	1.103837187	-0.015230370 Hartree
113	C8 Ryd(3p)	0.004453875	0.944528707 Hartree
114	C8 Val(2p)	0.933440622	-0.098783256 Hartree
115	C8 Ryd(3p)	0.000678851	0.667771953 Hartree
116	C8 Ryd(3d)	0.001085809	2.391094719 Hartree
117	C8 Ryd(3d)	0.000728674	1.952179047 Hartree
118	C8 Ryd(3d)	0.000557214	1.930053865 Hartree
119	C8 Ryd(3d)	0.000725597	2.342894099 Hartree
120	C8 Ryd(3d)	0.000571366	2.142667919 Hartree
121	C9 Cor(1s)	1.999996367	-10.185371720 Hartree
122	C9 Val(2s)	0.993916864	-0.108015762 Hartree
123	C9 Ryd(3s)	0.001102569	1.065573306 Hartree
124	C9 Ryd(4s)	0.000085111	4.197768264 Hartree
125	C9 Val(2p)	1.081090100	-0.006954120 Hartree
126	C9 Ryd(3p)	0.002976172	0.791406072 Hartree
127	C9 Val(2p)	1.180280425	-0.047874038 Hartree
128	C9 Ryd(3p)	0.004707536	1.106457136 Hartree
129	C9 Val(2p)	1.073320582	-0.100530818 Hartree
130	C9 Ryd(3p)	0.001529782	0.660716086 Hartree
131	C9 Ryd(3d)	0.000802210	2.312075113 Hartree
132	C9 Ryd(3d)	0.000431835	2.049843964 Hartree
133	C9 Ryd(3d)	0.000319196	1.859705732 Hartree
134	C9 Ryd(3d)	0.001065796	2.355427600 Hartree
135	C9 Ryd(3d)	0.000584477	2.143254102 Hartree
136	C10 Cor(1s)	1.999996016	-10.262874889 Hartree
137	C10 Val(2s)	0.858116060	-0.096719711 Hartree
138	C10 Ryd(3s)	0.003968446	1.266976432 Hartree
139	C10 Ryd(4s)	0.000200254	3.758879747 Hartree
140	C10 Val(2p)	0.996406258	-0.012699353 Hartree
141	C10 Ryd(3p)	0.004138725	0.866105290 Hartree
142	C10 Val(2p)	0.802038592	0.055790255 Hartree
143	C10 Ryd(3p)	0.017274547	0.834268399 Hartree
144	C10 Val(2p)	0.775632762	-0.086797052 Hartree
145	C10 Ryd(3p)	0.002192191	0.642767143 Hartree
146	C10 Ryd(3d)	0.003217636	2.479833712 Hartree
147	C10 Ryd(3d)	0.000527774	1.976810417 Hartree
148	C10 Ryd(3d)	0.001803865	2.167992775 Hartree
149	C10 Ryd(3d)	0.001456908	2.368207704 Hartree
150	C10 Ryd(3d)	0.000603935	2.191929797 Hartree
151	C11 Cor(1s)	1.999994420	-10.179324340 Hartree
152	C11 Val(2s)	1.138986686	-0.199205928 Hartree
153	C11 Ryd(3s)	0.000280562	1.367687846 Hartree
154	C11 Ryd(4s)	0.000019937	4.170965604 Hartree
155	C11 Val(2p)	1.164373052	-0.076409292 Hartree
156	C11 Ryd(3p)	0.001400738	0.615296053 Hartree
157	C11 Val(2p)	1.213050078	-0.080621088 Hartree
158	C11 Ryd(3p)	0.001653834	0.628222303 Hartree
159	C11 Val(2p)	1.239646529	-0.089522109 Hartree
160	C11 Ryd(3p)	0.000294142	0.640767998 Hartree
161	C11 Ryd(3d)	0.001101041	2.211362688 Hartree
162	C11 Ryd(3d)	0.000394345	1.860786121 Hartree
163	C11 Ryd(3d)	0.001304080	2.142579007 Hartree
164	C11 Ryd(3d)	0.000532832	1.995592728 Hartree
165	C11 Ryd(3d)	0.000804003	2.045340266 Hartree
166	H12 Val(1s)	0.744070792	0.115686862 Hartree
167	H12 Ryd(2s)	0.001587649	0.656070795 Hartree
168	H13 Val(1s)	0.752938235	0.089040407 Hartree
169	H13 Ryd(2s)	0.000764210	0.661179165 Hartree
170	H14 Val(1s)	0.753083342	0.088957291 Hartree
171	H14 Ryd(2s)	0.000766230	0.661340544 Hartree
172	O15 Cor(1s)	1.999997836	-19.120438094 Hartree
173	O15 Val(2s)	1.700457674	-0.648401238 Hartree
174	O15 Ryd(3s)	0.000510863	1.950537774 Hartree
175	O15 Ryd(4s)	0.000036799	3.620566903 Hartree
176	O15 Val(2p)	1.858729183	-0.236551467 Hartree
177	O15 Ryd(3p)	0.002607626	1.246953015 Hartree
178	O15 Val(2p)	1.584956606	-0.259177585 Hartree
179	O15 Ryd(3p)	0.000277406	1.307456061 Hartree
180	O15 Val(2p)	1.407106050	-0.225332750 Hartree
181	O15 Ryd(3p)	0.000631023	1.051524549 Hartree
182	O15 Ryd(3d)	0.002957826	2.159731295 Hartree
183	O15 Ryd(3d)	0.000170077	1.859710669 Hartree
184	O15 Ryd(3d)	0.003528069	2.089714210 Hartree
185	O15 Ryd(3d)	0.003633036	2.416750168 Hartree
186	O15 Ryd(3d)	0.001243689	2.046922759 Hartree
187	H16 Val(1s)	0.770148894	0.098261069 Hartree
188	H16 Ryd(2s)	0.000975058	0.613216459 Hartree
189	H17 Val(1s)	0.773261271	0.094856690 Hartree
190	H17 Ryd(2s)	0.001238139	0.675294760 Hartree
191	H18 Val(1s)	0.733305546	0.146527443 Hartree
192	H18 Ryd(2s)	0.002096486	0.727545132 Hartree
193	C19 Cor(1s)	1.999994428	-10.184330849 Hartree
194	C19 Val(2s)	1.104613271	-0.184700824 Hartree
195	C19 Ryd(3s)	0.000186337	1.294435779 Hartree
196	C19 Ryd(4s)	0.000026128	4.263699519 Hartree
197	C19 Val(2p)	1.250144893	-0.087220114 Hartree
198	C19 Ryd(3p)	0.002653366	0.679917829 Hartree
199	C19 Val(2p)	1.099291797	-0.058931833 Hartree
200	C19 Ryd(3p)	0.000909499	0.552591215 Hartree
201	C19 Val(2p)	1.237121442	-0.089032072 Hartree
202	C19 Ryd(3p)	0.000321451	0.643482854 Hartree
203	C19 Ryd(3d)	0.000705277	2.104273417 Hartree
204	C19 Ryd(3d)	0.001303372	2.106399793 Hartree
205	C19 Ryd(3d)	0.000665555	1.944659376 Hartree
206	C19 Ryd(3d)	0.000824858	2.140194092 Hartree
207	C19 Ryd(3d)	0.000730342	2.028794477 Hartree
208	H20 Val(1s)	0.752444314	0.108431978 Hartree
209	H20 Ryd(2s)	0.000766123	0.678433590 Hartree
210	H21 Val(1s)	0.759174721	0.090131358 Hartree
211	H21 Ryd(2s)	0.001021858	0.701577239 Hartree
212	H22 Val(1s)	0.755297382	0.090294644 Hartree
213	H22 Ryd(2s)	0.001145024	0.672128929 Hartree
214	H23 Val(1s)	0.752551921	0.099891021 Hartree
215	H23 Ryd(2s)	0.001740571	0.676990327 Hartree
216	H24 Val(1s)	0.760063819	0.099514093 Hartree
217	H24 Ryd(2s)	0.001334678	0.734705920 Hartree
218	H25 Val(1s)	0.752658397	0.102073763 Hartree
219	H25 Ryd(2s)	0.001595837	0.682524974 Hartree
220	H26 Val(1s)	0.767698900	0.103532830 Hartree
221	H26 Ryd(2s)	0.001181699	0.772942797 Hartree
222	H27 Val(1s)	0.780919616	0.099997976 Hartree
223	H27 Ryd(2s)	0.001472107	0.647123377 Hartree
224	C28 Cor(1s)	1.999994410	-10.182056722 Hartree
225	C28 Val(2s)	1.101354711	-0.179554081 Hartree
226	C28 Ryd(3s)	0.000205282	1.297919289 Hartree
227	C28 Ryd(4s)	0.000024722	4.260168448 Hartree
228	C28 Val(2p)	1.226938431	-0.081325748 Hartree
229	C28 Ryd(3p)	0.001985464	0.664442321 Hartree
230	C28 Val(2p)	1.149449901	-0.063037668 Hartree
231	C28 Ryd(3p)	0.001003913	0.596864183 Hartree
232	C28 Val(2p)	1.214084274	-0.080154763 Hartree
233	C28 Ryd(3p)	0.000379442	0.629764654 Hartree
234	C28 Ryd(3d)	0.001219959	2.207778029 Hartree
235	C28 Ryd(3d)	0.001369527	2.157279029 Hartree
236	C28 Ryd(3d)	0.000831808	2.085853631 Hartree
237	C28 Ryd(3d)	0.000281218	1.944210068 Hartree
238	C28 Ryd(3d)	0.000480921	1.910705851 Hartree
239	H29 Val(1s)	0.764990136	0.104900275 Hartree
240	H29 Ryd(2s)	0.000666254	0.722377137 Hartree
241	H30 Val(1s)	0.758773329	0.092911522 Hartree
242	H30 Ryd(2s)	0.001205616	0.669418358 Hartree
243	H31 Val(1s)	0.759687128	0.092052983 Hartree
244	H31 Ryd(2s)	0.001172055	0.669527845 Hartree
245	H32 Val(1s)	0.762745398	0.102809206 Hartree
246	H32 Ryd(2s)	0.000843205	0.673950466 Hartree
247	H33 Val(1s)	0.762779282	0.093157174 Hartree
248	H33 Ryd(2s)	0.001249726	0.670369010 Hartree
249	H34 Val(1s)	0.762347356	0.093593496 Hartree
250	H34 Ryd(2s)	0.001270216	0.670229942 Hartree

Natural Hybrid Orbitals

Display Range		- / 250
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994498	-10.180096114 Hartree
2	CR(1)C2 s(100.00%)	1.999996596	-10.193025753 Hartree
3	CR(1)C3 s(100.00%)	1.999996110	-10.178294623 Hartree
4	CR(1)C4 s(100.00%)	1.999994045	-10.190594170 Hartree
5	CR(1)C5 s(100.00%)	1.999994053	-10.191649638 Hartree
6	CR(1)C6 s(100.00%)	1.999996029	-10.206152852 Hartree
7	CR(1)C7 s(100.00%)	1.999996316	-10.177810385 Hartree
8	CR(1)C8 s(100.00%)	1.999996414	-10.205263230 Hartree
9	CR(1)C9 s(100.00%)	1.999996367	-10.185371720 Hartree
10	CR(1)C10 s(100.00%)	1.999996016	-10.262874889 Hartree
11	CR(1)C11 s(100.00%)	1.999994420	-10.179324340 Hartree
12	CR(1)O15 s(100.00%)	1.999997836	-19.120438094 Hartree
13	CR(1)C19 s(100.00%)	1.999994428	-10.184330849 Hartree
14	CR(1)C28 s(100.00%)	1.999994410	-10.182056722 Hartree
15	LP(1)O15 s(58.04%)p0.72(41.92%)d0.00(0.05%)	1.976040743	-0.531722550 Hartree
16	LP(2)O15 s(0.07%)p99.99(99.77%)d2.44(0.16%)	1.890101382	-0.239867686 Hartree
17	BD(1)C1(C2) 1s(29.32%)p2.41(70.62%)d0.00(0.06%)	0.995494894	-0.049433563 Hartree
18	BD(1)C2(C1) 2s(30.40%)p2.29(69.55%)d0.00(0.05%)	1.001478469	-0.045467754 Hartree
19	BD(1)C1(H32) 1s(24.23%)p3.12(75.69%)d0.00(0.08%)	1.233139190	-0.109376302 Hartree
20	BD(1)H32(C1) 32s(100.00%)	0.762745039	0.103207390 Hartree
21	BD(1)C1(H33) 1s(23.21%)p3.31(76.71%)d0.00(0.08%)	1.229736035	-0.111833090 Hartree
22	BD(1)H33(C1) 33s(100.00%)	0.762776043	0.094356331 Hartree
23	BD(1)C1(H34) 1s(23.22%)p3.30(76.69%)d0.00(0.08%)	1.230214266	-0.111820048 Hartree
24	BD(1)H34(C1) 34s(100.00%)	0.762343992	0.094816233 Hartree
25	BD(1)C2(C3) 2s(38.74%)p1.58(61.21%)d0.00(0.05%)	1.011497466	0.039934407 Hartree
26	BD(1)C3(C2) 3s(39.83%)p1.51(60.10%)d0.00(0.07%)	0.989459682	0.052301260 Hartree
27	BD(2)C2(C3) 2s(0.01%)p99.99(99.92%)d7.24(0.07%)	0.984718873	-0.085052484 Hartree
28	BD(2)C3(C2) 3s(0.02%)p99.99(99.91%)d2.95(0.07%)	1.036739794	-0.093286634 Hartree
29	BD(1)C2(C28) 2s(30.78%)p2.25(69.17%)d0.00(0.05%)	1.001386733	-0.048189116 Hartree
30	BD(1)C28(C2) 28s(29.16%)p2.43(70.79%)d0.00(0.06%)	1.001472614	-0.050348566 Hartree
31	BD(1)C3(C4) 3s(33.23%)p2.01(66.72%)d0.00(0.05%)	0.983993162	-0.032166708 Hartree
32	BD(1)C4(C3) 4s(28.08%)p2.56(71.86%)d0.00(0.06%)	1.011816131	-0.045981660 Hartree
33	BD(1)C3(H27) 3s(26.89%)p2.72(73.02%)d0.00(0.09%)	1.211955575	-0.095051564 Hartree
34	BD(1)H27(C3) 27s(100.00%)	0.780913382	0.101554805 Hartree
35	BD(1)C4(C5) 4s(26.06%)p2.84(73.89%)d0.00(0.05%)	0.983507861	-0.065150987 Hartree
36	BD(1)C5(C4) 5s(26.29%)p2.80(73.67%)d0.00(0.04%)	1.001142356	-0.070198664 Hartree
37	BD(1)C4(H25) 4s(22.47%)p3.45(77.44%)d0.00(0.09%)	1.236488546	-0.111797795 Hartree
38	BD(1)H25(C4) 25s(100.00%)	0.752652195	0.103745484 Hartree
39	BD(1)C4(H26) 4s(23.40%)p3.27(76.51%)d0.00(0.08%)	1.228259853	-0.109706984 Hartree
40	BD(1)H26(C4) 26s(100.00%)	0.767695646	0.104724131 Hartree
41	BD(1)C5(C6) 5s(27.89%)p2.58(72.05%)d0.00(0.06%)	1.002393235	-0.052547066 Hartree
42	BD(1)C6(C5) 6s(31.37%)p2.19(68.58%)d0.00(0.05%)	1.000444782	-0.051106643 Hartree
43	BD(1)C5(H23) 5s(22.66%)p3.41(77.25%)d0.00(0.08%)	1.238970174	-0.114973891 Hartree
44	BD(1)H23(C5) 23s(100.00%)	0.752545250	0.101617247 Hartree
45	BD(1)C5(H24) 5s(23.15%)p3.32(76.77%)d0.00(0.08%)	1.233193978	-0.114834251 Hartree
46	BD(1)H24(C5) 24s(100.00%)	0.760060510	0.100734552 Hartree
47	BD(1)C6(C7) 6s(37.91%)p1.64(62.03%)d0.00(0.06%)	1.006392524	0.027017950 Hartree
48	BD(1)C7(C6) 7s(38.25%)p1.61(61.68%)d0.00(0.07%)	0.993667595	0.035922994 Hartree
49	BD(2)C6(C7) 6s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.918598634	-0.093837477 Hartree
50	BD(2)C7(C6) 7s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.021946901	-0.093475814 Hartree
51	BD(1)C6(C19) 6s(30.65%)p2.26(69.30%)d0.00(0.05%)	1.004180715	-0.053859097 Hartree
52	BD(1)C19(C6) 19s(29.14%)p2.43(70.80%)d0.00(0.06%)	0.993146492	-0.054111438 Hartree
53	BD(1)C7(C8) 7s(32.77%)p2.05(67.16%)d0.00(0.07%)	0.991503135	-0.011201989 Hartree
54	BD(1)C8(C7) 8s(34.50%)p1.90(65.44%)d0.00(0.06%)	1.007838230	-0.022652307 Hartree
55	BD(1)C7(H18) 7s(28.96%)p2.45(70.97%)d0.00(0.08%)	1.263314887	-0.098883653 Hartree
56	BD(1)H18(C7) 18s(100.00%)	0.733286506	0.149383395 Hartree
57	BD(1)C8(C9) 8s(38.37%)p1.60(61.56%)d0.00(0.06%)	1.003732672	0.018415307 Hartree
58	BD(1)C9(C8) 9s(38.81%)p1.58(61.13%)d0.00(0.06%)	0.991547675	0.024786583 Hartree
59	BD(2)C8(C9) 8s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.909719682	-0.103320639 Hartree
60	BD(2)C9(C8) 9s(0.00%)p1.00(99.96%)d0.00(0.03%)	1.070936958	-0.108885727 Hartree
61	BD(1)C8(H17) 8s(27.09%)p2.69(72.83%)d0.00(0.09%)	1.220641268	-0.111427292 Hartree
62	BD(1)H17(C8) 17s(100.00%)	0.773258613	0.095871158 Hartree
63	BD(1)C9(C10) 9s(32.75%)p2.05(67.18%)d0.00(0.06%)	1.048891213	-0.055551304 Hartree
64	BD(1)C10(C9) 10s(35.47%)p1.82(64.47%)d0.00(0.06%)	0.995728901	-0.045870929 Hartree
65	BD(1)C9(H16) 9s(28.38%)p2.52(71.54%)d0.00(0.08%)	1.221677736	-0.106333429 Hartree
66	BD(1)H16(C9) 16s(100.00%)	0.770147030	0.099109770 Hartree
67	BD(1)C10(C11) 10s(33.53%)p1.98(66.41%)d0.00(0.06%)	0.992578187	-0.067515100 Hartree
68	BD(1)C11(C10) 11s(27.43%)p2.64(72.51%)d0.00(0.06%)	1.052427327	-0.078586180 Hartree
69	BD(1)C10(O15) 10s(30.87%)p2.23(68.96%)d0.01(0.17%)	0.689408692	0.098585715 Hartree
70	BD(1)O15(C10) 15s(41.88%)p1.38(57.82%)d0.01(0.30%)	1.319922139	-0.371668978 Hartree
71	BD(2)C10(O15) 10s(0.00%)p1.00(99.78%)d0.00(0.22%)	0.762347060	-0.096292864 Hartree
72	BD(2)O15(C10) 15s(0.00%)p1.00(99.74%)d0.00(0.26%)	1.377587410	-0.222993807 Hartree
73	BD(1)C11(H12) 11s(24.99%)p3.00(74.93%)d0.00(0.08%)	1.250934493	-0.113746880 Hartree
74	BD(1)H12(C11) 12s(100.00%)	0.744069794	0.116370574 Hartree
75	BD(1)C11(H13) 11s(23.78%)p3.20(76.14%)d0.00(0.08%)	1.228650791	-0.118698220 Hartree
76	BD(1)H13(C11) 13s(100.00%)	0.752937905	0.089426082 Hartree
77	BD(1)C11(H14) 11s(23.78%)p3.20(76.14%)d0.00(0.08%)	1.228568077	-0.118689233 Hartree
78	BD(1)H14(C11) 14s(100.00%)	0.753083005	0.089346465 Hartree
79	BD(1)C19(H20) 19s(24.49%)p3.08(75.43%)d0.00(0.08%)	1.243212704	-0.114443609 Hartree
80	BD(1)H20(C19) 20s(100.00%)	0.752443937	0.108844935 Hartree
81	BD(1)C19(H21) 19s(23.25%)p3.30(76.67%)d0.00(0.08%)	1.228452721	-0.116424491 Hartree
82	BD(1)H21(C19) 21s(100.00%)	0.759172752	0.091070594 Hartree
83	BD(1)C19(H22) 19s(23.10%)p3.32(76.81%)d0.00(0.08%)	1.231051066	-0.117859372 Hartree
84	BD(1)H22(C19) 22s(100.00%)	0.755294749	0.091382668 Hartree
85	BD(1)C28(H29) 28s(24.54%)p3.07(75.38%)d0.00(0.08%)	1.231334365	-0.109621423 Hartree
86	BD(1)H29(C28) 29s(100.00%)	0.764989959	0.105178774 Hartree
87	BD(1)C28(H30) 28s(23.15%)p3.32(76.77%)d0.00(0.08%)	1.232224718	-0.113891509 Hartree
88	BD(1)H30(C28) 30s(100.00%)	0.758770400	0.094056719 Hartree
89	BD(1)C28(H31) 28s(23.14%)p3.32(76.78%)d0.00(0.08%)	1.231263571	-0.113803358 Hartree
90	BD(1)H31(C28) 31s(100.00%)	0.759684509	0.093134519 Hartree
91	RY(1)C1 s(0.35%)p99.99(92.16%)d21.64(7.49%)	0.002611849	0.829161121 Hartree
92	RY(2)C1 s(0.02%)p99.99(25.38%)d99.99(74.60%)	0.000540101	1.745696491 Hartree
93	RY(3)C1 s(40.79%)p1.35(55.11%)d0.10(4.11%)	0.000257934	0.973019526 Hartree
94	RY(4)C1 s(53.88%)p0.71(38.21%)d0.15(7.91%)	0.000040163	1.578033003 Hartree
95	RY(5)C1 s(0.42%)p99.99(45.80%)d99.99(53.77%)	0.000018133	1.326108145 Hartree
96	RY(6)C1 s(4.65%)p0.66(3.05%)d19.84(92.30%)	0.000006453	2.057662944 Hartree
97	RY(7)C1 s(85.32%)p0.04(3.43%)d0.13(11.25%)	0.000002873	3.400470686 Hartree
98	RY(8)C1 s(9.70%)p0.38(3.64%)d8.93(86.66%)	0.000002113	2.238275187 Hartree
99	RY(9)C1 s(0.59%)p35.01(20.60%)d99.99(78.81%)	0.000000491	1.691795981 Hartree
100	RY(10)C1 s(4.31%)p2.99(12.89%)d19.22(82.80%)	0.000000250	1.869807126 Hartree
101	RY(1)C2 s(0.02%)p99.99(92.65%)d99.99(7.33%)	0.004071345	1.215170126 Hartree
102	RY(2)C2 s(1.41%)p60.13(84.86%)d9.73(13.73%)	0.002715704	0.910653052 Hartree
103	RY(3)C2 s(6.28%)p13.74(86.31%)d1.18(7.40%)	0.002520399	0.936713221 Hartree
104	RY(4)C2 s(9.86%)p0.13(1.27%)d9.01(88.87%)	0.000359242	2.220072414 Hartree
105	RY(5)C2 s(0.01%)p0.00(0.00%)d1.00(99.99%)	0.000200566	1.894956881 Hartree
106	RY(6)C2 s(57.91%)p0.07(3.89%)d0.66(38.20%)	0.000141924	2.581057529 Hartree
107	RY(7)C2 s(35.67%)p0.19(6.83%)d1.61(57.50%)	0.000075119	2.687276232 Hartree
108	RY(8)C2 s(2.10%)p7.78(16.32%)d38.92(81.59%)	0.000035144	1.816817389 Hartree
109	RY(9)C2 s(51.85%)p0.10(5.21%)d0.83(42.94%)	0.000003641	1.840814435 Hartree
110	RY(10)C2 s(34.95%)p0.08(2.83%)d1.78(62.22%)	0.000000351	2.727940264 Hartree
111	RY(1)C3 s(2.17%)p41.59(90.25%)d3.50(7.59%)	0.004506379	1.193793455 Hartree
112	RY(2)C3 s(3.01%)p29.45(88.53%)d2.82(8.47%)	0.002781181	0.833308354 Hartree
113	RY(3)C3 s(0.83%)p99.99(91.47%)d9.33(7.71%)	0.001443863	0.878175482 Hartree
114	RY(4)C3 s(82.50%)p0.04(2.91%)d0.18(14.59%)	0.000321108	1.309137746 Hartree
115	RY(5)C3 s(22.95%)p0.25(5.66%)d3.11(71.38%)	0.000103630	2.472012541 Hartree
116	RY(6)C3 s(5.87%)p1.96(11.53%)d14.06(82.59%)	0.000066139	1.850788611 Hartree
117	RY(7)C3 s(20.08%)p0.33(6.53%)d3.65(73.39%)	0.000032430	2.500650065 Hartree
118	RY(8)C3 s(53.80%)p0.04(2.32%)d0.82(43.89%)	0.000007734	3.393908324 Hartree
119	RY(9)C3 s(3.62%)p0.12(0.45%)d26.48(95.92%)	0.000008519	1.983447140 Hartree
120	RY(10)C3 s(5.19%)p0.12(0.60%)d18.14(94.21%)	0.000004189	2.153878717 Hartree
121	RY(1)C4 s(0.04%)p99.99(94.63%)d99.99(5.33%)	0.004409638	1.051899544 Hartree
122	RY(2)C4 s(5.58%)p14.38(80.26%)d2.54(14.16%)	0.001848393	0.963421404 Hartree
123	RY(3)C4 s(40.86%)p0.59(24.09%)d0.86(35.05%)	0.000588365	1.484696453 Hartree
124	RY(4)C4 s(1.89%)p28.19(53.26%)d23.73(44.85%)	0.000379508	1.235041841 Hartree
125	RY(5)C4 s(37.69%)p0.18(6.87%)d1.47(55.43%)	0.000267286	1.809253062 Hartree
126	RY(6)C4 s(16.88%)p0.64(10.83%)d4.28(72.29%)	0.000119762	2.105156619 Hartree
127	RY(7)C4 s(17.41%)p1.09(19.03%)d3.65(63.55%)	0.000047611	2.241213767 Hartree
128	RY(8)C4 s(8.24%)p1.10(9.08%)d10.03(82.68%)	0.000012791	2.074050342 Hartree
129	RY(9)C4 s(3.10%)p0.06(0.20%)d31.19(96.70%)	0.000004698	2.088857961 Hartree
130	RY(10)C4 s(68.29%)p0.03(2.02%)d0.43(29.69%)	0.000002790	3.529510219 Hartree
131	RY(1)C5 s(0.16%)p99.99(94.52%)d33.65(5.32%)	0.004566073	1.119374631 Hartree
132	RY(2)C5 s(3.76%)p21.54(81.00%)d4.05(15.24%)	0.001807256	0.973343603 Hartree
133	RY(3)C5 s(63.09%)p0.20(12.53%)d0.39(24.38%)	0.000489001	1.548761195 Hartree
134	RY(4)C5 s(8.34%)p3.83(31.94%)d7.16(59.72%)	0.000299810	1.651433138 Hartree
135	RY(5)C5 s(10.26%)p0.14(1.41%)d8.61(88.33%)	0.000207755	1.974007524 Hartree
136	RY(6)C5 s(12.35%)p4.07(50.19%)d3.03(37.46%)	0.000171968	1.440506612 Hartree
137	RY(7)C5 s(16.00%)p1.25(19.97%)d4.00(64.04%)	0.000037949	2.276524682 Hartree
138	RY(8)C5 s(7.72%)p0.69(5.29%)d11.27(86.99%)	0.000014218	2.250372508 Hartree
139	RY(9)C5 s(10.15%)p0.09(0.91%)d8.76(88.94%)	0.000005996	2.205785688 Hartree
140	RY(10)C5 s(68.19%)p0.04(2.52%)d0.43(29.29%)	0.000003746	3.252367819 Hartree
141	RY(1)C6 s(1.01%)p91.01(91.56%)d7.39(7.43%)	0.004236096	1.212284314 Hartree
142	RY(2)C6 s(0.91%)p98.78(89.49%)d10.61(9.61%)	0.003665842	0.899514278 Hartree
143	RY(3)C6 s(6.57%)p13.40(87.98%)d0.83(5.45%)	0.002452709	0.989964982 Hartree
144	RY(4)C6 s(60.27%)p0.01(0.85%)d0.65(38.88%)	0.000508014	1.631433635 Hartree
145	RY(5)C6 s(6.40%)p0.51(3.26%)d14.11(90.34%)	0.000296980	2.147291988 Hartree
146	RY(6)C6 s(23.10%)p0.19(4.47%)d3.13(72.43%)	0.000224668	2.032524768 Hartree
147	RY(7)C6 s(0.71%)p12.15(8.62%)d99.99(90.67%)	0.000093283	2.106393441 Hartree
148	RY(8)C6 s(7.95%)p1.55(12.32%)d10.03(79.73%)	0.000061159	1.864782872 Hartree
149	RY(9)C6 s(92.11%)p0.02(1.53%)d0.07(6.36%)	0.000027035	3.996586115 Hartree
150	RY(10)C6 s(1.04%)p0.08(0.08%)d95.35(98.88%)	0.000005103	2.214004440 Hartree
151	RY(1)C7 s(1.90%)p48.84(92.91%)d2.73(5.19%)	0.005298105	1.215388610 Hartree
152	RY(2)C7 s(0.01%)p99.99(98.50%)d99.99(1.49%)	0.003303281	0.882958228 Hartree
153	RY(3)C7 s(0.01%)p99.99(61.98%)d99.99(38.01%)	0.000883993	1.142054200 Hartree
154	RY(4)C7 s(52.94%)p0.32(16.84%)d0.57(30.22%)	0.000167019	1.368354815 Hartree
155	RY(5)C7 s(18.33%)p0.85(15.58%)d3.60(66.09%)	0.000148558	1.926758476 Hartree
156	RY(6)C7 s(16.84%)p0.59(9.89%)d4.35(73.27%)	0.000117883	1.975095869 Hartree
157	RY(7)C7 s(68.29%)p0.02(1.05%)d0.45(30.67%)	0.000053608	2.959283542 Hartree
158	RY(8)C7 s(39.29%)p0.08(2.97%)d1.47(57.74%)	0.000029161	3.118671804 Hartree
159	RY(9)C7 s(0.56%)p0.94(0.52%)d99.99(98.92%)	0.000008370	1.819836395 Hartree
160	RY(10)C7 s(1.84%)p0.01(0.01%)d53.47(98.15%)	0.000001803	2.288769243 Hartree
161	RY(1)C8 s(0.73%)p99.99(94.72%)d6.28(4.55%)	0.006059302	1.193866395 Hartree
162	RY(2)C8 s(0.17%)p99.99(97.46%)d14.03(2.37%)	0.002641452	0.896942547 Hartree
163	RY(3)C8 s(0.02%)p99.99(5.38%)d99.99(94.60%)	0.000829903	1.884131276 Hartree
164	RY(4)C8 s(87.95%)p0.01(1.23%)d0.12(10.82%)	0.000305539	1.243653363 Hartree
165	RY(5)C8 s(0.84%)p99.99(87.47%)d13.97(11.69%)	0.000109340	0.808952612 Hartree
166	RY(6)C8 s(34.98%)p0.12(4.34%)d1.73(60.68%)	0.000091585	2.475947703 Hartree
167	RY(7)C8 s(17.11%)p0.27(4.58%)d4.58(78.31%)	0.000073536	2.517952892 Hartree
168	RY(8)C8 s(56.67%)p0.04(2.14%)d0.73(41.18%)	0.000011270	3.374492022 Hartree
169	RY(9)C8 s(0.96%)p2.51(2.42%)d99.99(96.61%)	0.000006822	1.791260425 Hartree
170	RY(10)C8 s(0.60%)p0.79(0.48%)d99.99(98.92%)	0.000002079	2.361003099 Hartree
171	RY(1)C9 s(1.81%)p52.01(94.04%)d2.30(4.15%)	0.005088534	1.189005784 Hartree
172	RY(2)C9 s(5.64%)p16.12(90.82%)d0.63(3.54%)	0.002210655	0.915208434 Hartree
173	RY(3)C9 s(0.02%)p99.99(95.01%)d99.99(4.97%)	0.000987453	0.672812412 Hartree
174	RY(4)C9 s(78.03%)p0.09(6.89%)d0.19(15.08%)	0.000484072	1.208701899 Hartree
175	RY(5)C9 s(0.00%)p1.00(0.85%)d99.99(99.14%)	0.000182118	1.937477404 Hartree
176	RY(6)C9 s(5.87%)p0.13(0.75%)d15.90(93.38%)	0.000152801	2.409623362 Hartree
177	RY(7)C9 s(15.42%)p0.38(5.81%)d5.11(78.77%)	0.000027360	2.123477052 Hartree
178	RY(8)C9 s(85.33%)p0.02(1.73%)d0.15(12.94%)	0.000022259	3.952283184 Hartree
179	RY(9)C9 s(0.00%)p1.00(4.16%)d23.05(95.84%)	0.000002442	1.762939823 Hartree
180	RY(10)C9 s(7.93%)p0.02(0.13%)d11.60(91.94%)	0.000001377	2.353307163 Hartree
181	RY(1)C10 s(13.26%)p6.53(86.61%)d0.01(0.13%)	0.015964340	0.809395111 Hartree
182	RY(2)C10 s(0.17%)p99.99(62.53%)d99.99(37.31%)	0.005681980	1.450435925 Hartree
183	RY(3)C10 s(0.00%)p1.00(39.06%)d1.56(60.94%)	0.002194801	1.524847397 Hartree
184	RY(4)C10 s(1.09%)p34.02(36.97%)d56.98(61.94%)	0.001872037	1.952253803 Hartree
185	RY(5)C10 s(0.36%)p84.02(30.01%)d99.99(69.63%)	0.000747891	1.550323962 Hartree
186	RY(6)C10 s(34.88%)p0.13(4.68%)d1.73(60.43%)	0.000731086	1.928262072 Hartree
187	RY(7)C10 s(66.81%)p0.05(3.41%)d0.45(29.77%)	0.000171364	1.895826575 Hartree
188	RY(8)C10 s(78.97%)p0.08(6.03%)d0.19(15.00%)	0.000132837	3.617038462 Hartree
189	RY(9)C10 s(0.00%)p1.00(30.90%)d2.24(69.10%)	0.000017914	1.552185146 Hartree
190	RY(10)C10 s(4.59%)p0.04(0.17%)d20.75(95.24%)	0.000000862	2.243870280 Hartree
191	RY(1)C11 s(0.54%)p99.99(95.26%)d7.78(4.20%)	0.002114832	0.796364828 Hartree
192	RY(2)C11 s(35.16%)p1.49(52.26%)d0.36(12.58%)	0.000714982	1.034502654 Hartree
193	RY(3)C11 s(0.00%)p1.00(34.10%)d1.93(65.90%)	0.000288075	1.583226934 Hartree
194	RY(4)C11 s(17.47%)p2.32(40.59%)d2.40(41.94%)	0.000083016	1.394859122 Hartree
195	RY(5)C11 s(22.91%)p0.25(5.72%)d3.11(71.36%)	0.000024743	2.055958407 Hartree
196	RY(6)C11 s(0.01%)p99.99(22.90%)d99.99(77.09%)	0.000019330	1.633956756 Hartree
197	RY(7)C11 s(42.36%)p0.02(0.73%)d1.34(56.90%)	0.000011023	2.895733538 Hartree
198	RY(8)C11 s(76.87%)p0.07(5.66%)d0.23(17.47%)	0.000003085	2.761165770 Hartree
199	RY(9)C11 s(0.76%)p56.09(42.78%)d74.03(56.46%)	0.000001765	1.350094766 Hartree
200	RY(10)C11 s(3.93%)p0.07(0.27%)d24.38(95.80%)	0.000000322	2.156699934 Hartree
201	RY(1)H12 s(100.00%)	0.001588646	0.655387082 Hartree
202	RY(1)H13 s(100.00%)	0.000764540	0.660793489 Hartree
203	RY(1)H14 s(100.00%)	0.000766566	0.660951370 Hartree
204	RY(1)O15 s(0.26%)p99.99(98.99%)d2.83(0.75%)	0.002445622	1.239782388 Hartree
205	RY(2)O15 s(0.00%)p1.00(94.97%)d0.05(5.03%)	0.000453759	1.042017236 Hartree
206	RY(3)O15 s(43.04%)p0.89(38.16%)d0.44(18.79%)	0.000152379	2.055420691 Hartree
207	RY(4)O15 s(46.31%)p0.87(40.07%)d0.29(13.62%)	0.000092838	1.465071934 Hartree
208	RY(5)O15 s(82.62%)p0.00(0.07%)d0.21(17.31%)	0.000021050	2.845304594 Hartree
209	RY(6)O15 s(2.65%)p5.10(13.54%)d31.57(83.81%)	0.000017104	2.002714225 Hartree
210	RY(7)O15 s(0.01%)p1.00(0.35%)d99.99(99.64%)	0.000008920	1.840864992 Hartree
211	RY(8)O15 s(5.97%)p0.95(5.66%)d14.80(88.37%)	0.000001995	2.583006957 Hartree
212	RY(9)O15 s(0.00%)p1.00(4.94%)d19.22(95.05%)	0.000000004	2.006192480 Hartree
213	RY(10)O15 s(19.14%)p0.21(4.00%)d4.02(76.85%)	0.000000581	2.666281889 Hartree
214	RY(1)H16 s(100.00%)	0.000976922	0.612367758 Hartree
215	RY(1)H17 s(100.00%)	0.001240797	0.674280292 Hartree
216	RY(1)H18 s(100.00%)	0.002115527	0.724689180 Hartree
217	RY(1)C19 s(0.25%)p99.99(93.44%)d25.62(6.32%)	0.002765865	0.808158152 Hartree
218	RY(2)C19 s(0.01%)p99.99(30.96%)d99.99(69.03%)	0.000543746	1.658868649 Hartree
219	RY(3)C19 s(32.26%)p1.96(63.20%)d0.14(4.54%)	0.000230678	0.896749907 Hartree
220	RY(4)C19 s(47.16%)p0.75(35.45%)d0.37(17.39%)	0.000051699	1.711191998 Hartree
221	RY(5)C19 s(14.08%)p3.12(43.89%)d2.98(42.02%)	0.000017415	1.456666514 Hartree
222	RY(6)C19 s(4.32%)p3.75(16.17%)d18.43(79.51%)	0.000010916	1.971226132 Hartree
223	RY(7)C19 s(17.16%)p0.05(0.81%)d4.78(82.04%)	0.000005933	1.992581972 Hartree
224	RY(8)C19 s(71.12%)p0.08(5.68%)d0.33(23.21%)	0.000004869	3.043336443 Hartree
225	RY(9)C19 s(11.44%)p0.86(9.84%)d6.88(78.72%)	0.000002631	2.124335137 Hartree
226	RY(10)C19 s(2.23%)p0.38(0.86%)d43.47(96.92%)	0.000000853	2.078287514 Hartree
227	RY(1)H20 s(100.00%)	0.000766499	0.678020633 Hartree
228	RY(1)H21 s(100.00%)	0.001023827	0.700638004 Hartree
229	RY(1)H22 s(100.00%)	0.001147658	0.671040906 Hartree
230	RY(1)H23 s(100.00%)	0.001747242	0.675264101 Hartree
231	RY(1)H24 s(100.00%)	0.001337987	0.733485460 Hartree
232	RY(1)H25 s(100.00%)	0.001602039	0.680853254 Hartree
233	RY(1)H26 s(100.00%)	0.001184954	0.771751496 Hartree
234	RY(1)H27 s(100.00%)	0.001478341	0.645566548 Hartree
235	RY(1)C28 s(0.40%)p99.99(91.35%)d20.69(8.25%)	0.002368801	0.847535246 Hartree
236	RY(2)C28 s(0.06%)p99.99(27.96%)d99.99(71.98%)	0.000523771	1.697468784 Hartree
237	RY(3)C28 s(27.61%)p2.53(69.86%)d0.09(2.53%)	0.000319143	0.816573447 Hartree
238	RY(4)C28 s(65.85%)p0.43(28.19%)d0.09(5.96%)	0.000052601	1.579239770 Hartree
239	RY(5)C28 s(0.17%)p99.99(60.17%)d99.99(39.66%)	0.000032203	1.152500805 Hartree
240	RY(6)C28 s(21.06%)p0.24(5.00%)d3.51(73.93%)	0.000008404	2.153352355 Hartree
241	RY(7)C28 s(19.83%)p0.12(2.44%)d3.92(77.73%)	0.000004720	2.544099270 Hartree
242	RY(8)C28 s(5.65%)p1.68(9.51%)d15.01(84.84%)	0.000002438	1.898268154 Hartree
243	RY(9)C28 s(57.50%)p0.08(4.63%)d0.66(37.87%)	0.000002010	3.111717697 Hartree
244	RY(10)C28 s(1.87%)p0.63(1.18%)d51.82(96.95%)	0.000000215	1.937822573 Hartree
245	RY(1)H29 s(100.00%)	0.000666431	0.722098638 Hartree
246	RY(1)H30 s(100.00%)	0.001208545	0.668273160 Hartree
247	RY(1)H31 s(100.00%)	0.001174673	0.668446310 Hartree
248	RY(1)H32 s(100.00%)	0.000843564	0.673552282 Hartree
249	RY(1)H33 s(100.00%)	0.001252965	0.669169853 Hartree
250	RY(1)H34 s(100.00%)	0.001273581	0.669007204 Hartree

Natural Bond Orbitals

Display Range		- / 250
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1215	1.999994498	-10.180096114 Hartree
2	CR(1)C2	1216	1.999996596	-10.193025753 Hartree
3	CR(1)C3	1217	1.999996110	-10.178294623 Hartree
4	CR(1)C4	1218	1.999994045	-10.190594170 Hartree
5	CR(1)C5	1219	1.999994053	-10.191649638 Hartree
6	CR(1)C6	1220	1.999996029	-10.206152852 Hartree
7	CR(1)C7	1221	1.999996316	-10.177810385 Hartree
8	CR(1)C8	1222	1.999996414	-10.205263230 Hartree
9	CR(1)C9	1223	1.999996367	-10.185371720 Hartree
10	CR(1)C10	1224	1.999996016	-10.262874889 Hartree
11	CR(1)C11	1225	1.999994420	-10.179324340 Hartree
12	CR(1)O15	1226	1.999997836	-19.120438094 Hartree
13	CR(1)C19	1227	1.999994428	-10.184330849 Hartree
14	CR(1)C28	1228	1.999994410	-10.182056722 Hartree
15	LP(1)O15	1229	1.976040743	-0.531722550 Hartree
16	LP(2)O15	1230	1.890101382	-0.239867686 Hartree
17	BD(1)C1-C2	1231, 1232	1.981178199	-0.521859040 Hartree
18	BD(1)C1-H32	1233, 1234	1.990607965	-0.465057304 Hartree
19	BD(1)C1-H33	1235, 1236	1.981942819	-0.462670875 Hartree
20	BD(1)C1-H34	1237, 1238	1.981972766	-0.462555981 Hartree
21	BD(1)C2-C3	1239, 1240	1.982606928	-0.601324614 Hartree
22	BD(2)C2-C3	1241, 1242	1.941426657	-0.251810512 Hartree
23	BD(1)C2-C28	1243, 1244	1.982603123	-0.526181731 Hartree
24	BD(1)C3-C4	1245, 1246	1.980120850	-0.523794160 Hartree
25	BD(1)C3-H27	1247, 1248	1.976752803	-0.463242681 Hartree
26	BD(1)C4-C5	1249, 1250	1.962908908	-0.499830353 Hartree
27	BD(1)C4-H25	1251, 1252	1.973575695	-0.457036976 Hartree
28	BD(1)C4-H26	1253, 1254	1.981264449	-0.464627472 Hartree
29	BD(1)C5-C6	1255, 1256	1.977747736	-0.530060835 Hartree
30	BD(1)C5-H23	1257, 1258	1.977590060	-0.461368138 Hartree
31	BD(1)C5-H24	1259, 1260	1.979796746	-0.466319799 Hartree
32	BD(1)C6-C7	1261, 1262	1.981780111	-0.600934279 Hartree
33	BD(2)C6-C7	1263, 1264	1.830057799	-0.250600183 Hartree
34	BD(1)C6-C19	1265, 1266	1.982887393	-0.531883909 Hartree
35	BD(1)C7-C8	1267, 1268	1.979552241	-0.559396531 Hartree
36	BD(1)C7-H18	1269, 1270	1.975396306	-0.458373460 Hartree
37	BD(1)C8-C9	1271, 1272	1.984852923	-0.607026163 Hartree
38	BD(2)C8-C9	1273, 1274	1.836457355	-0.259231201 Hartree
39	BD(1)C8-H17	1275, 1276	1.978981864	-0.483433343 Hartree
40	BD(1)C9-C10	1277, 1278	1.985375155	-0.568083819 Hartree
41	BD(1)C9-H16	1279, 1280	1.979973167	-0.478722608 Hartree
42	BD(1)C10-C11	1281, 1282	1.991165808	-0.541248113 Hartree
43	BD(1)C10-O15	1283, 1284	1.996324238	-0.878042388 Hartree
44	BD(2)C10-O15	1285, 1286	1.972706334	-0.351756694 Hartree
45	BD(1)C11-H12	1287, 1288	1.990706892	-0.466503343 Hartree
46	BD(1)C11-H13	1289, 1290	1.975752353	-0.472009967 Hartree
47	BD(1)C11-H14	1291, 1292	1.975805482	-0.472037904 Hartree
48	BD(1)C19-H20	1293, 1294	1.990442913	-0.467675993 Hartree
49	BD(1)C19-H21	1295, 1296	1.977983118	-0.468274387 Hartree
50	BD(1)C19-H22	1297, 1298	1.976268078	-0.466686023 Hartree
51	BD(1)C28-H29	1299, 1300	1.989668535	-0.469373059 Hartree
52	BD(1)C28-H30	1301, 1302	1.980775500	-0.463786405 Hartree
53	BD(1)C28-H31	1303, 1304	1.980967842	-0.464093264 Hartree
54	BD*(1)C1-C2		0.015795164	0.426957723 Hartree
55	BD*(1)C1-H32		0.005276265	0.458888392 Hartree
56	BD*(1)C1-H33		0.010569258	0.445194116 Hartree
57	BD*(1)C1-H34		0.010585491	0.445552167 Hartree
58	BD*(1)C2-C3		0.018350220	0.693560281 Hartree
59	BD*(2)C2-C3		0.080032010	0.073471395 Hartree
60	BD*(1)C2-C28		0.020256224	0.427644049 Hartree
61	BD*(1)C3-C4		0.015688442	0.445645792 Hartree
62	BD*(1)C3-H27		0.016116154	0.469745922 Hartree
63	BD*(1)C4-C5		0.021741309	0.364480703 Hartree
64	BD*(1)C4-H25		0.015565047	0.448984664 Hartree
65	BD*(1)C4-H26		0.014691049	0.459644620 Hartree
66	BD*(1)C5-C6		0.025090281	0.426407126 Hartree
67	BD*(1)C5-H23		0.013925364	0.448011494 Hartree
68	BD*(1)C5-H24		0.013457742	0.452220101 Hartree
69	BD*(1)C6-C7		0.018280008	0.663875223 Hartree
70	BD*(2)C6-C7		0.110487736	0.063286892 Hartree
71	BD*(1)C6-C19		0.014439815	0.423913374 Hartree
72	BD*(1)C7-C8		0.019789125	0.525542235 Hartree
73	BD*(1)C7-H18		0.021205086	0.508873202 Hartree
74	BD*(1)C8-C9		0.010427424	0.650228053 Hartree
75	BD*(2)C8-C9		0.144199285	0.047024834 Hartree
76	BD*(1)C8-H17		0.014918018	0.467877209 Hartree
77	BD*(1)C9-C10		0.059244958	0.466661586 Hartree
78	BD*(1)C9-H16		0.011851599	0.471498949 Hartree
79	BD*(1)C10-C11		0.053839706	0.395146833 Hartree
80	BD*(1)C10-O15		0.013006593	0.604959125 Hartree
81	BD*(2)C10-O15		0.167228136	0.032470023 Hartree
82	BD*(1)C11-H12		0.004297395	0.469127037 Hartree
83	BD*(1)C11-H13		0.005836343	0.442737830 Hartree
84	BD*(1)C11-H14		0.005845601	0.442695136 Hartree
85	BD*(1)C19-H20		0.005213729	0.462077319 Hartree
86	BD*(1)C19-H21		0.009642355	0.442920490 Hartree
87	BD*(1)C19-H22		0.010077738	0.440209319 Hartree
88	BD*(1)C28-H29		0.006655789	0.464930409 Hartree
89	BD*(1)C28-H30		0.010219618	0.443951615 Hartree
90	BD*(1)C28-H31		0.009980238	0.443424425 Hartree
91	RY(1)C1	1305	0.002611849	0.829161121 Hartree
92	RY(2)C1	1306	0.000540101	1.745696491 Hartree
93	RY(3)C1	1307	0.000257934	0.973019526 Hartree
94	RY(4)C1	1308	0.000040163	1.578033003 Hartree
95	RY(5)C1	1309	0.000018133	1.326108145 Hartree
96	RY(6)C1	1310	0.000006453	2.057662944 Hartree
97	RY(7)C1	1311	0.000002873	3.400470686 Hartree
98	RY(8)C1	1312	0.000002113	2.238275187 Hartree
99	RY(9)C1	1313	0.000000491	1.691795981 Hartree
100	RY(10)C1	1314	0.000000250	1.869807126 Hartree
101	RY(1)C2	1315	0.004071345	1.215170126 Hartree
102	RY(2)C2	1316	0.002715704	0.910653052 Hartree
103	RY(3)C2	1317	0.002520399	0.936713221 Hartree
104	RY(4)C2	1318	0.000359242	2.220072414 Hartree
105	RY(5)C2	1319	0.000200566	1.894956881 Hartree
106	RY(6)C2	1320	0.000141924	2.581057529 Hartree
107	RY(7)C2	1321	0.000075119	2.687276232 Hartree
108	RY(8)C2	1322	0.000035144	1.816817389 Hartree
109	RY(9)C2	1323	0.000003641	1.840814435 Hartree
110	RY(10)C2	1324	0.000000351	2.727940264 Hartree
111	RY(1)C3	1325	0.004506379	1.193793455 Hartree
112	RY(2)C3	1326	0.002781181	0.833308354 Hartree
113	RY(3)C3	1327	0.001443863	0.878175482 Hartree
114	RY(4)C3	1328	0.000321108	1.309137746 Hartree
115	RY(5)C3	1329	0.000103630	2.472012541 Hartree
116	RY(6)C3	1330	0.000066139	1.850788611 Hartree
117	RY(7)C3	1331	0.000032430	2.500650065 Hartree
118	RY(8)C3	1332	0.000007734	3.393908324 Hartree
119	RY(9)C3	1333	0.000008519	1.983447140 Hartree
120	RY(10)C3	1334	0.000004189	2.153878717 Hartree
121	RY(1)C4	1335	0.004409638	1.051899544 Hartree
122	RY(2)C4	1336	0.001848393	0.963421404 Hartree
123	RY(3)C4	1337	0.000588365	1.484696453 Hartree
124	RY(4)C4	1338	0.000379508	1.235041841 Hartree
125	RY(5)C4	1339	0.000267286	1.809253062 Hartree
126	RY(6)C4	1340	0.000119762	2.105156619 Hartree
127	RY(7)C4	1341	0.000047611	2.241213767 Hartree
128	RY(8)C4	1342	0.000012791	2.074050342 Hartree
129	RY(9)C4	1343	0.000004698	2.088857961 Hartree
130	RY(10)C4	1344	0.000002790	3.529510219 Hartree
131	RY(1)C5	1345	0.004566073	1.119374631 Hartree
132	RY(2)C5	1346	0.001807256	0.973343603 Hartree
133	RY(3)C5	1347	0.000489001	1.548761195 Hartree
134	RY(4)C5	1348	0.000299810	1.651433138 Hartree
135	RY(5)C5	1349	0.000207755	1.974007524 Hartree
136	RY(6)C5	1350	0.000171968	1.440506612 Hartree
137	RY(7)C5	1351	0.000037949	2.276524682 Hartree
138	RY(8)C5	1352	0.000014218	2.250372508 Hartree
139	RY(9)C5	1353	0.000005996	2.205785688 Hartree
140	RY(10)C5	1354	0.000003746	3.252367819 Hartree
141	RY(1)C6	1355	0.004236096	1.212284314 Hartree
142	RY(2)C6	1356	0.003665842	0.899514278 Hartree
143	RY(3)C6	1357	0.002452709	0.989964982 Hartree
144	RY(4)C6	1358	0.000508014	1.631433635 Hartree
145	RY(5)C6	1359	0.000296980	2.147291988 Hartree
146	RY(6)C6	1360	0.000224668	2.032524768 Hartree
147	RY(7)C6	1361	0.000093283	2.106393441 Hartree
148	RY(8)C6	1362	0.000061159	1.864782872 Hartree
149	RY(9)C6	1363	0.000027035	3.996586115 Hartree
150	RY(10)C6	1364	0.000005103	2.214004440 Hartree
151	RY(1)C7	1365	0.005298105	1.215388610 Hartree
152	RY(2)C7	1366	0.003303281	0.882958228 Hartree
153	RY(3)C7	1367	0.000883993	1.142054200 Hartree
154	RY(4)C7	1368	0.000167019	1.368354815 Hartree
155	RY(5)C7	1369	0.000148558	1.926758476 Hartree
156	RY(6)C7	1370	0.000117883	1.975095869 Hartree
157	RY(7)C7	1371	0.000053608	2.959283542 Hartree
158	RY(8)C7	1372	0.000029161	3.118671804 Hartree
159	RY(9)C7	1373	0.000008370	1.819836395 Hartree
160	RY(10)C7	1374	0.000001803	2.288769243 Hartree
161	RY(1)C8	1375	0.006059302	1.193866395 Hartree
162	RY(2)C8	1376	0.002641452	0.896942547 Hartree
163	RY(3)C8	1377	0.000829903	1.884131276 Hartree
164	RY(4)C8	1378	0.000305539	1.243653363 Hartree
165	RY(5)C8	1379	0.000109340	0.808952612 Hartree
166	RY(6)C8	1380	0.000091585	2.475947703 Hartree
167	RY(7)C8	1381	0.000073536	2.517952892 Hartree
168	RY(8)C8	1382	0.000011270	3.374492022 Hartree
169	RY(9)C8	1383	0.000006822	1.791260425 Hartree
170	RY(10)C8	1384	0.000002079	2.361003099 Hartree
171	RY(1)C9	1385	0.005088534	1.189005784 Hartree
172	RY(2)C9	1386	0.002210655	0.915208434 Hartree
173	RY(3)C9	1387	0.000987453	0.672812412 Hartree
174	RY(4)C9	1388	0.000484072	1.208701899 Hartree
175	RY(5)C9	1389	0.000182118	1.937477404 Hartree
176	RY(6)C9	1390	0.000152801	2.409623362 Hartree
177	RY(7)C9	1391	0.000027360	2.123477052 Hartree
178	RY(8)C9	1392	0.000022259	3.952283184 Hartree
179	RY(9)C9	1393	0.000002442	1.762939823 Hartree
180	RY(10)C9	1394	0.000001377	2.353307163 Hartree
181	RY(1)C10	1395	0.015964340	0.809395111 Hartree
182	RY(2)C10	1396	0.005681980	1.450435925 Hartree
183	RY(3)C10	1397	0.002194801	1.524847397 Hartree
184	RY(4)C10	1398	0.001872037	1.952253803 Hartree
185	RY(5)C10	1399	0.000747891	1.550323962 Hartree
186	RY(6)C10	1400	0.000731086	1.928262072 Hartree
187	RY(7)C10	1401	0.000171364	1.895826575 Hartree
188	RY(8)C10	1402	0.000132837	3.617038462 Hartree
189	RY(9)C10	1403	0.000017914	1.552185146 Hartree
190	RY(10)C10	1404	0.000000862	2.243870280 Hartree
191	RY(1)C11	1405	0.002114832	0.796364828 Hartree
192	RY(2)C11	1406	0.000714982	1.034502654 Hartree
193	RY(3)C11	1407	0.000288075	1.583226934 Hartree
194	RY(4)C11	1408	0.000083016	1.394859122 Hartree
195	RY(5)C11	1409	0.000024743	2.055958407 Hartree
196	RY(6)C11	1410	0.000019330	1.633956756 Hartree
197	RY(7)C11	1411	0.000011023	2.895733538 Hartree
198	RY(8)C11	1412	0.000003085	2.761165770 Hartree
199	RY(9)C11	1413	0.000001765	1.350094766 Hartree
200	RY(10)C11	1414	0.000000322	2.156699934 Hartree
201	RY(1)H12	1415	0.001588646	0.655387082 Hartree
202	RY(1)H13	1416	0.000764540	0.660793489 Hartree
203	RY(1)H14	1417	0.000766566	0.660951370 Hartree
204	RY(1)O15	1418	0.002445622	1.239782388 Hartree
205	RY(2)O15	1419	0.000453759	1.042017236 Hartree
206	RY(3)O15	1420	0.000152379	2.055420691 Hartree
207	RY(4)O15	1421	0.000092838	1.465071934 Hartree
208	RY(5)O15	1422	0.000021050	2.845304594 Hartree
209	RY(6)O15	1423	0.000017104	2.002714225 Hartree
210	RY(7)O15	1424	0.000008920	1.840864992 Hartree
211	RY(8)O15	1425	0.000001995	2.583006957 Hartree
212	RY(9)O15	1426	0.000000004	2.006192480 Hartree
213	RY(10)O15	1427	0.000000581	2.666281889 Hartree
214	RY(1)H16	1428	0.000976922	0.612367758 Hartree
215	RY(1)H17	1429	0.001240797	0.674280292 Hartree
216	RY(1)H18	1430	0.002115527	0.724689180 Hartree
217	RY(1)C19	1431	0.002765865	0.808158152 Hartree
218	RY(2)C19	1432	0.000543746	1.658868649 Hartree
219	RY(3)C19	1433	0.000230678	0.896749907 Hartree
220	RY(4)C19	1434	0.000051699	1.711191998 Hartree
221	RY(5)C19	1435	0.000017415	1.456666514 Hartree
222	RY(6)C19	1436	0.000010916	1.971226132 Hartree
223	RY(7)C19	1437	0.000005933	1.992581972 Hartree
224	RY(8)C19	1438	0.000004869	3.043336443 Hartree
225	RY(9)C19	1439	0.000002631	2.124335137 Hartree
226	RY(10)C19	1440	0.000000853	2.078287514 Hartree
227	RY(1)H20	1441	0.000766499	0.678020633 Hartree
228	RY(1)H21	1442	0.001023827	0.700638004 Hartree
229	RY(1)H22	1443	0.001147658	0.671040906 Hartree
230	RY(1)H23	1444	0.001747242	0.675264101 Hartree
231	RY(1)H24	1445	0.001337987	0.733485460 Hartree
232	RY(1)H25	1446	0.001602039	0.680853254 Hartree
233	RY(1)H26	1447	0.001184954	0.771751496 Hartree
234	RY(1)H27	1448	0.001478341	0.645566548 Hartree
235	RY(1)C28	1449	0.002368801	0.847535246 Hartree
236	RY(2)C28	1450	0.000523771	1.697468784 Hartree
237	RY(3)C28	1451	0.000319143	0.816573447 Hartree
238	RY(4)C28	1452	0.000052601	1.579239770 Hartree
239	RY(5)C28	1453	0.000032203	1.152500805 Hartree
240	RY(6)C28	1454	0.000008404	2.153352355 Hartree
241	RY(7)C28	1455	0.000004720	2.544099270 Hartree
242	RY(8)C28	1456	0.000002438	1.898268154 Hartree
243	RY(9)C28	1457	0.000002010	3.111717697 Hartree
244	RY(10)C28	1458	0.000000215	1.937822573 Hartree
245	RY(1)H29	1459	0.000666431	0.722098638 Hartree
246	RY(1)H30	1460	0.001208545	0.668273160 Hartree
247	RY(1)H31	1461	0.001174673	0.668446310 Hartree
248	RY(1)H32	1462	0.000843564	0.673552282 Hartree
249	RY(1)H33	1463	0.001252965	0.669169853 Hartree
250	RY(1)H34	1464	0.001273581	0.669007204 Hartree

Quote

SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME. -- RABELAIS

WebMO Job Summary

513797: c-c pseudoionone C13H20O, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote