WebMO Job Summary

Overview

Quantity	Value
Route	#N M062X/cc-pVTZ SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₄H₁₀O
Symmetry	C2V
Basis	CC-pVTZ
RM062X Energy	-233.633835375 Hartree
Dipole Moment	1.1054 Debye
Server	batch (98412)
CPU time	208.8 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	18.2031189	0.60719068857
b	2.2601987	0.07539211343
c	2.1166373	0.07060342058

Partial Charges

Atom	Symbol	Charge
1	C	-0.324450
2	C	-0.019922
3	O	-0.286779
4	C	-0.019922
5	C	-0.324450
6	H	0.097306
7	H	0.114879
8	H	0.114879
9	H	0.080349
10	H	0.080349
11	H	0.080349
12	H	0.080349
13	H	0.114879
14	H	0.097306
15	H	0.114879

Molecular Orbitals

Display Range		- / 290
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-19.61905 Hartree
2	B2	2	-10.57894 Hartree
3	A1	2	-10.57892 Hartree
4	B2	2	-10.52238 Hartree
5	A1	2	-10.52238 Hartree
6	A1	2	-1.15789 Hartree
7	B2	2	-0.87573 Hartree
8	A1	2	-0.82081 Hartree
9	B2	2	-0.70460 Hartree
10	A1	2	-0.69020 Hartree
11	B1	2	-0.56867 Hartree
12	B2	2	-0.56757 Hartree
13	A2	2	-0.51044 Hartree
14	A1	2	-0.50293 Hartree
15	A1	2	-0.46108 Hartree
16	B1	2	-0.44050 Hartree
17	B2	2	-0.43583 Hartree
18	B2	2	-0.41195 Hartree
19	A2	2	-0.40251 Hartree
20	A1	2	-0.38571 Hartree
21	B1	2	-0.32722 Hartree
22	A1	0	0.07216 Hartree
23	B2	0	0.09040 Hartree
24	A1	0	0.10526 Hartree
25	B1	0	0.11649 Hartree
26	A1	0	0.14227 Hartree
27	B2	0	0.14431 Hartree
28	A2	0	0.15569 Hartree
29	B2	0	0.16488 Hartree
30	B1	0	0.16861 Hartree
31	A1	0	0.17056 Hartree
32	A2	0	0.17943 Hartree
33	A1	0	0.21733 Hartree
34	B2	0	0.24477 Hartree
35	B2	0	0.25630 Hartree
36	A1	0	0.27457 Hartree
37	B1	0	0.29803 Hartree
38	A2	0	0.32624 Hartree
39	B2	0	0.34369 Hartree
40	A1	0	0.34976 Hartree
41	B1	0	0.36052 Hartree
42	A2	0	0.39003 Hartree
43	B2	0	0.39952 Hartree
44	A1	0	0.40185 Hartree
45	B1	0	0.45412 Hartree
46	B2	0	0.46689 Hartree
47	A1	0	0.48485 Hartree
48	A2	0	0.49787 Hartree
49	B2	0	0.49868 Hartree
50	A1	0	0.50816 Hartree
51	A1	0	0.51291 Hartree
52	B2	0	0.51405 Hartree
53	A1	0	0.53030 Hartree
54	B1	0	0.53087 Hartree
55	B2	0	0.53803 Hartree
56	A2	0	0.53825 Hartree
57	B2	0	0.55328 Hartree
58	B1	0	0.56978 Hartree
59	A1	0	0.58699 Hartree
60	A1	0	0.62579 Hartree
61	A1	0	0.66207 Hartree
62	B2	0	0.67012 Hartree
63	B2	0	0.72012 Hartree
64	A2	0	0.75635 Hartree
65	B1	0	0.76781 Hartree
66	A1	0	0.81146 Hartree
67	B2	0	0.82223 Hartree
68	B1	0	0.82598 Hartree
69	A2	0	0.84942 Hartree
70	A1	0	0.90677 Hartree
71	B2	0	0.91445 Hartree
72	A2	0	0.92248 Hartree
73	B1	0	0.95131 Hartree
74	A1	0	0.99589 Hartree
75	B1	0	1.00728 Hartree
76	B2	0	1.01247 Hartree
77	A2	0	1.03993 Hartree
78	A1	0	1.05528 Hartree
79	A2	0	1.06923 Hartree
80	B1	0	1.08701 Hartree
81	B2	0	1.08990 Hartree
82	A1	0	1.10572 Hartree
83	B2	0	1.11596 Hartree
84	B1	0	1.12322 Hartree
85	A1	0	1.12702 Hartree
86	A2	0	1.13193 Hartree
87	A1	0	1.16337 Hartree
88	B1	0	1.16751 Hartree
89	B2	0	1.19562 Hartree
90	B2	0	1.20340 Hartree
91	B1	0	1.22712 Hartree
92	A1	0	1.23068 Hartree
93	A2	0	1.25327 Hartree
94	B2	0	1.27875 Hartree
95	A1	0	1.31082 Hartree
96	B1	0	1.32018 Hartree
97	A2	0	1.33774 Hartree
98	B2	0	1.34349 Hartree
99	A1	0	1.35171 Hartree
100	A1	0	1.36457 Hartree
101	A2	0	1.37258 Hartree
102	B2	0	1.40878 Hartree
103	B1	0	1.41621 Hartree
104	A2	0	1.43078 Hartree
105	B2	0	1.44883 Hartree
106	B2	0	1.47055 Hartree
107	A1	0	1.48081 Hartree
108	B1	0	1.51780 Hartree
109	A1	0	1.52536 Hartree
110	A1	0	1.57506 Hartree
111	B2	0	1.57951 Hartree
112	A2	0	1.61174 Hartree
113	B2	0	1.65015 Hartree
114	B2	0	1.78498 Hartree
115	A1	0	1.78567 Hartree
116	A1	0	1.98500 Hartree
117	B1	0	2.02737 Hartree
118	A2	0	2.06620 Hartree
119	A1	0	2.08938 Hartree
120	B1	0	2.20466 Hartree
121	B2	0	2.23506 Hartree
122	A2	0	2.25499 Hartree
123	A1	0	2.28918 Hartree
124	B2	0	2.32304 Hartree
125	B1	0	2.34809 Hartree
126	A1	0	2.34868 Hartree
127	B2	0	2.36622 Hartree
128	A1	0	2.40366 Hartree
129	B2	0	2.44699 Hartree
130	A1	0	2.47598 Hartree
131	A2	0	2.47836 Hartree
132	A1	0	2.51602 Hartree
133	B2	0	2.52359 Hartree
134	B2	0	2.56217 Hartree
135	B1	0	2.57539 Hartree
136	A2	0	2.63983 Hartree
137	A1	0	2.64995 Hartree
138	B2	0	2.68835 Hartree
139	A1	0	2.78493 Hartree
140	B1	0	2.79042 Hartree
141	B2	0	2.79636 Hartree
142	A2	0	2.80733 Hartree
143	B2	0	2.81991 Hartree
144	B1	0	2.83548 Hartree
145	A2	0	2.84292 Hartree
146	B1	0	2.87225 Hartree
147	A2	0	2.87740 Hartree
148	A1	0	2.90764 Hartree
149	A1	0	2.92912 Hartree
150	B1	0	2.94434 Hartree
151	B2	0	2.95595 Hartree
152	B1	0	2.99410 Hartree
153	A2	0	2.99994 Hartree
154	B2	0	3.01097 Hartree
155	A1	0	3.01532 Hartree
156	B2	0	3.03233 Hartree
157	A1	0	3.04631 Hartree
158	B1	0	3.07558 Hartree
159	A2	0	3.08703 Hartree
160	B1	0	3.09868 Hartree
161	A1	0	3.09969 Hartree
162	A2	0	3.10969 Hartree
163	B2	0	3.11565 Hartree
164	B1	0	3.11902 Hartree
165	A2	0	3.17996 Hartree
166	A1	0	3.18582 Hartree
167	B2	0	3.20105 Hartree
168	B1	0	3.22365 Hartree
169	A1	0	3.22550 Hartree
170	A2	0	3.24464 Hartree
171	A2	0	3.29845 Hartree
172	B1	0	3.30487 Hartree
173	B2	0	3.32625 Hartree
174	A2	0	3.33801 Hartree
175	A1	0	3.38017 Hartree
176	B2	0	3.38901 Hartree
177	A1	0	3.41577 Hartree
178	A2	0	3.41703 Hartree
179	B1	0	3.41976 Hartree
180	B1	0	3.43818 Hartree
181	A1	0	3.46899 Hartree
182	B2	0	3.47167 Hartree
183	A2	0	3.47789 Hartree
184	B1	0	3.49099 Hartree
185	B2	0	3.51200 Hartree
186	A1	0	3.52946 Hartree
187	B2	0	3.56717 Hartree
188	A2	0	3.60793 Hartree
189	A1	0	3.60825 Hartree
190	B2	0	3.62245 Hartree
191	B1	0	3.62846 Hartree
192	A2	0	3.69983 Hartree
193	A1	0	3.74810 Hartree
194	B1	0	3.75758 Hartree
195	A1	0	3.76511 Hartree
196	B2	0	3.77330 Hartree
197	B2	0	3.79111 Hartree
198	A1	0	3.79387 Hartree
199	B1	0	3.80114 Hartree
200	A2	0	3.82899 Hartree
201	A1	0	3.83305 Hartree
202	B2	0	3.84878 Hartree
203	A1	0	3.86380 Hartree
204	B2	0	3.93679 Hartree
205	B2	0	3.95305 Hartree
206	A1	0	3.96263 Hartree
207	B1	0	3.97276 Hartree
208	A2	0	4.01040 Hartree
209	B1	0	4.01193 Hartree
210	B2	0	4.02243 Hartree
211	A2	0	4.02424 Hartree
212	B2	0	4.03357 Hartree
213	A2	0	4.04091 Hartree
214	A1	0	4.04377 Hartree
215	B1	0	4.04715 Hartree
216	A1	0	4.09346 Hartree
217	B2	0	4.10587 Hartree
218	A1	0	4.12767 Hartree
219	A2	0	4.15267 Hartree
220	B2	0	4.15717 Hartree
221	A1	0	4.19046 Hartree
222	B1	0	4.19228 Hartree
223	B1	0	4.24265 Hartree
224	A1	0	4.28242 Hartree
225	B2	0	4.29051 Hartree
226	A2	0	4.30067 Hartree
227	B2	0	4.36846 Hartree
228	A2	0	4.37226 Hartree
229	A1	0	4.39918 Hartree
230	B2	0	4.41555 Hartree
231	A1	0	4.47412 Hartree
232	B1	0	4.47511 Hartree
233	B2	0	4.59467 Hartree
234	B1	0	4.60714 Hartree
235	A1	0	4.67247 Hartree
236	A2	0	4.74777 Hartree
237	B2	0	4.75983 Hartree
238	A1	0	4.76764 Hartree
239	B1	0	4.76773 Hartree
240	A2	0	4.80161 Hartree
241	B1	0	4.81036 Hartree
242	B2	0	4.82843 Hartree
243	A1	0	4.84713 Hartree
244	B2	0	4.85703 Hartree
245	A1	0	4.91019 Hartree
246	A2	0	4.91524 Hartree
247	B1	0	4.95603 Hartree
248	A2	0	4.97309 Hartree
249	B2	0	4.97333 Hartree
250	A1	0	5.04454 Hartree
251	B1	0	5.13400 Hartree
252	B2	0	5.15499 Hartree
253	A1	0	5.17132 Hartree
254	A2	0	5.24769 Hartree
255	A1	0	5.24803 Hartree
256	A1	0	5.27497 Hartree
257	B2	0	5.27898 Hartree
258	B1	0	5.28753 Hartree
259	A2	0	5.29812 Hartree
260	A1	0	5.32673 Hartree
261	B2	0	5.34132 Hartree
262	B2	0	5.35162 Hartree
263	B1	0	5.38408 Hartree
264	A1	0	5.43803 Hartree
265	B2	0	5.45975 Hartree
266	A2	0	5.48964 Hartree
267	B2	0	5.49624 Hartree
268	B1	0	5.50481 Hartree
269	A1	0	5.64660 Hartree
270	A2	0	5.75597 Hartree
271	B2	0	5.77687 Hartree
272	B1	0	5.79128 Hartree
273	A1	0	5.80182 Hartree
274	B1	0	5.82877 Hartree
275	A2	0	5.83166 Hartree
276	A2	0	6.01695 Hartree
277	B1	0	6.08962 Hartree
278	A1	0	6.18810 Hartree
279	B2	0	6.32323 Hartree
280	B2	0	6.44907 Hartree
281	A1	0	6.79212 Hartree
282	B1	0	6.85248 Hartree
283	A2	0	7.01746 Hartree
284	A1	0	7.34735 Hartree
285	B2	0	7.38404 Hartree
286	A1	0	10.82284 Hartree
287	A1	0	12.44062 Hartree
288	B2	0	12.94064 Hartree
289	A1	0	13.44086 Hartree
290	B2	0	13.68394 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.59672
2	C	-0.02659
3	O	-0.55868
4	C	-0.02659
5	C	-0.59672
6	H	0.20081
7	H	0.20286
8	H	0.20286
9	H	0.14806
10	H	0.14806
11	H	0.14806
12	H	0.14806
13	H	0.20286
14	H	0.20081
15	H	0.20286

Natural Atomic Orbitals

Display Range		- / 290
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999506750	-10.379720338 Hartree
2	C1 Val(2S)	1.103257314	-0.298890654 Hartree
3	C1 Ryd(3S)	0.001161134	1.099571495 Hartree
4	C1 Ryd(4S)	0.000009117	5.570381808 Hartree
5	C1 Val(2p)	1.213864914	-0.106224612 Hartree
6	C1 Ryd(3p)	0.000709337	0.756435708 Hartree
7	C1 Ryd(4p)	0.000024491	2.422162999 Hartree
8	C1 Val(2p)	1.117737872	-0.100250746 Hartree
9	C1 Ryd(3p)	0.001520022	0.811166382 Hartree
10	C1 Ryd(4p)	0.000079412	2.285273080 Hartree
11	C1 Val(2p)	1.155002122	-0.100903614 Hartree
12	C1 Ryd(3p)	0.000782788	0.773216089 Hartree
13	C1 Ryd(4p)	0.000023931	2.337215901 Hartree
14	C1 Ryd(4d)	0.000052308	3.022303778 Hartree
15	C1 Ryd(3d)	0.000033930	2.559017396 Hartree
16	C1 Ryd(4d)	0.000880054	3.385411822 Hartree
17	C1 Ryd(3d)	0.000025556	2.425125643 Hartree
18	C1 Ryd(4d)	0.000730281	3.684492899 Hartree
19	C1 Ryd(3d)	0.000029739	2.903212116 Hartree
20	C1 Ryd(4d)	0.000720365	3.486537600 Hartree
21	C1 Ryd(3d)	0.000012778	2.631991072 Hartree
22	C1 Ryd(4d)	0.000039830	3.013781350 Hartree
23	C1 Ryd(3d)	0.000041021	2.560620270 Hartree
24	C1 Ryd(4f)	0.000026858	3.585889469 Hartree
25	C1 Ryd(4f)	0.000019277	3.627821974 Hartree
26	C1 Ryd(4f)	0.000034145	3.613577279 Hartree
27	C1 Ryd(4f)	0.000297415	4.335061051 Hartree
28	C1 Ryd(4f)	0.000036640	3.651665988 Hartree
29	C1 Ryd(4f)	0.000047030	3.612312796 Hartree
30	C1 Ryd(4f)	0.000010371	3.626144393 Hartree
31	C2 Cor(1S)	1.999412425	-10.452476592 Hartree
32	C2 Val(2S)	1.008310847	-0.266639018 Hartree
33	C2 Ryd(3S)	0.006370072	1.124047362 Hartree
34	C2 Ryd(4S)	0.000081347	5.104701106 Hartree
35	C2 Val(2p)	1.163624219	-0.100675253 Hartree
36	C2 Ryd(3p)	0.001560876	0.865838245 Hartree
37	C2 Ryd(4p)	0.000101537	2.235223705 Hartree
38	C2 Val(2p)	0.827114378	-0.062072287 Hartree
39	C2 Ryd(3p)	0.001907989	1.026017778 Hartree
40	C2 Ryd(4p)	0.000283097	1.966922679 Hartree
41	C2 Val(2p)	1.009531263	-0.083986307 Hartree
42	C2 Ryd(3p)	0.001994895	0.771819227 Hartree
43	C2 Ryd(4p)	0.000188521	2.246792509 Hartree
44	C2 Ryd(3d)	0.001036817	2.699453970 Hartree
45	C2 Ryd(4d)	0.000212736	2.752392238 Hartree
46	C2 Ryd(4d)	0.001294842	3.177587934 Hartree
47	C2 Ryd(3d)	0.000050212	2.785434050 Hartree
48	C2 Ryd(4d)	0.001003858	3.569918045 Hartree
49	C2 Ryd(3d)	0.000128948	3.086186732 Hartree
50	C2 Ryd(4d)	0.001069022	3.438437589 Hartree
51	C2 Ryd(3d)	0.000036903	3.066975409 Hartree
52	C2 Ryd(3d)	0.000569994	2.795117854 Hartree
53	C2 Ryd(4d)	0.000135867	2.883639277 Hartree
54	C2 Ryd(4f)	0.000044162	3.604340472 Hartree
55	C2 Ryd(4f)	0.000010227	3.611333132 Hartree
56	C2 Ryd(4f)	0.000077405	3.697463543 Hartree
57	C2 Ryd(4f)	0.000260225	4.320187041 Hartree
58	C2 Ryd(4f)	0.000049472	3.663674169 Hartree
59	C2 Ryd(4f)	0.000080836	3.600240728 Hartree
60	C2 Ryd(4f)	0.000045074	3.609803001 Hartree
61	O3 Cor(1S)	1.999796141	-19.420257350 Hartree
62	O3 Val(2S)	1.620643094	-0.930973048 Hartree
63	O3 Ryd(3S)	0.001239290	2.173525585 Hartree
64	O3 Ryd(4S)	0.000015366	8.607254028 Hartree
65	O3 Val(2p)	1.917056688	-0.365352959 Hartree
66	O3 Ryd(3p)	0.004022334	0.888386925 Hartree
67	O3 Ryd(4p)	0.000007630	4.059488935 Hartree
68	O3 Val(2p)	1.316578978	-0.284476538 Hartree
69	O3 Ryd(3p)	0.002092466	1.248294448 Hartree
70	O3 Ryd(4p)	0.000007182	5.031051746 Hartree
71	O3 Val(2p)	1.686077277	-0.353848146 Hartree
72	O3 Ryd(3p)	0.004051818	0.947830931 Hartree
73	O3 Ryd(4p)	0.000096156	4.483499041 Hartree
74	O3 Ryd(3d)	0.000043750	2.399036610 Hartree
75	O3 Ryd(4d)	0.000057991	6.587399814 Hartree
76	O3 Ryd(3d)	0.001690439	2.213652895 Hartree
77	O3 Ryd(4d)	0.000058279	6.471281625 Hartree
78	O3 Ryd(3d)	0.001852646	3.379601362 Hartree
79	O3 Ryd(4d)	0.000106644	7.072342840 Hartree
80	O3 Ryd(3d)	0.000587243	3.135908626 Hartree
81	O3 Ryd(4d)	0.000025753	6.884255830 Hartree
82	O3 Ryd(3d)	0.001928212	2.359592100 Hartree
83	O3 Ryd(4d)	0.000103699	6.608229758 Hartree
84	O3 Ryd(4f)	0.000016613	5.445201556 Hartree
85	O3 Ryd(4f)	0.000011019	5.290758008 Hartree
86	O3 Ryd(4f)	0.000008756	5.738511388 Hartree
87	O3 Ryd(4f)	0.000161376	5.627935968 Hartree
88	O3 Ryd(4f)	0.000002621	5.552653631 Hartree
89	O3 Ryd(4f)	0.000218245	5.531028782 Hartree
90	O3 Ryd(4f)	0.000119121	5.530695207 Hartree
91	C4 Cor(1S)	1.999412425	-10.452476592 Hartree
92	C4 Val(2S)	1.008310847	-0.266639018 Hartree
93	C4 Ryd(3S)	0.006370072	1.124047362 Hartree
94	C4 Ryd(4S)	0.000081347	5.104701106 Hartree
95	C4 Val(2p)	1.163624219	-0.100675253 Hartree
96	C4 Ryd(3p)	0.001560876	0.865838245 Hartree
97	C4 Ryd(4p)	0.000101537	2.235223705 Hartree
98	C4 Val(2p)	0.827114378	-0.062072287 Hartree
99	C4 Ryd(3p)	0.001907989	1.026017778 Hartree
100	C4 Ryd(4p)	0.000283097	1.966922680 Hartree
101	C4 Val(2p)	1.009531263	-0.083986307 Hartree
102	C4 Ryd(3p)	0.001994895	0.771819227 Hartree
103	C4 Ryd(4p)	0.000188521	2.246792509 Hartree
104	C4 Ryd(3d)	0.001036817	2.699453970 Hartree
105	C4 Ryd(4d)	0.000212736	2.752392238 Hartree
106	C4 Ryd(4d)	0.001294842	3.177587934 Hartree
107	C4 Ryd(3d)	0.000050212	2.785434050 Hartree
108	C4 Ryd(4d)	0.001003858	3.569918045 Hartree
109	C4 Ryd(3d)	0.000128948	3.086186732 Hartree
110	C4 Ryd(4d)	0.001069022	3.438437589 Hartree
111	C4 Ryd(3d)	0.000036903	3.066975409 Hartree
112	C4 Ryd(3d)	0.000569994	2.795117854 Hartree
113	C4 Ryd(4d)	0.000135867	2.883639277 Hartree
114	C4 Ryd(4f)	0.000044162	3.604340472 Hartree
115	C4 Ryd(4f)	0.000010227	3.611333132 Hartree
116	C4 Ryd(4f)	0.000077405	3.697463543 Hartree
117	C4 Ryd(4f)	0.000260225	4.320187041 Hartree
118	C4 Ryd(4f)	0.000049472	3.663674169 Hartree
119	C4 Ryd(4f)	0.000080836	3.600240728 Hartree
120	C4 Ryd(4f)	0.000045074	3.609803001 Hartree
121	C5 Cor(1S)	1.999506750	-10.379720338 Hartree
122	C5 Val(2S)	1.103257314	-0.298890654 Hartree
123	C5 Ryd(3S)	0.001161134	1.099571495 Hartree
124	C5 Ryd(4S)	0.000009117	5.570381808 Hartree
125	C5 Val(2p)	1.213864914	-0.106224612 Hartree
126	C5 Ryd(3p)	0.000709337	0.756435708 Hartree
127	C5 Ryd(4p)	0.000024491	2.422162999 Hartree
128	C5 Val(2p)	1.117737872	-0.100250746 Hartree
129	C5 Ryd(3p)	0.001520022	0.811166382 Hartree
130	C5 Ryd(4p)	0.000079412	2.285273080 Hartree
131	C5 Val(2p)	1.155002122	-0.100903614 Hartree
132	C5 Ryd(3p)	0.000782788	0.773216089 Hartree
133	C5 Ryd(4p)	0.000023931	2.337215901 Hartree
134	C5 Ryd(4d)	0.000052308	3.022303778 Hartree
135	C5 Ryd(3d)	0.000033930	2.559017396 Hartree
136	C5 Ryd(4d)	0.000880054	3.385411822 Hartree
137	C5 Ryd(3d)	0.000025556	2.425125643 Hartree
138	C5 Ryd(4d)	0.000730281	3.684492899 Hartree
139	C5 Ryd(3d)	0.000029739	2.903212116 Hartree
140	C5 Ryd(4d)	0.000720365	3.486537600 Hartree
141	C5 Ryd(3d)	0.000012778	2.631991072 Hartree
142	C5 Ryd(4d)	0.000039830	3.013781350 Hartree
143	C5 Ryd(3d)	0.000041021	2.560620270 Hartree
144	C5 Ryd(4f)	0.000026858	3.585889469 Hartree
145	C5 Ryd(4f)	0.000019277	3.627821974 Hartree
146	C5 Ryd(4f)	0.000034145	3.613577279 Hartree
147	C5 Ryd(4f)	0.000297415	4.335061051 Hartree
148	C5 Ryd(4f)	0.000036640	3.651665988 Hartree
149	C5 Ryd(4f)	0.000047030	3.612312796 Hartree
150	C5 Ryd(4f)	0.000010371	3.626144393 Hartree
151	H6 Val(1S)	0.797355589	0.039036734 Hartree
152	H6 Ryd(2S)	0.000570838	0.548221088 Hartree
153	H6 Ryd(3S)	0.000126544	1.990123697 Hartree
154	H6 Ryd(3p)	0.000022630	3.920190083 Hartree
155	H6 Ryd(2p)	0.000042569	1.522901390 Hartree
156	H6 Ryd(3p)	0.000436669	4.282843689 Hartree
157	H6 Ryd(2p)	0.000061362	3.458872957 Hartree
158	H6 Ryd(3p)	0.000157820	4.048279578 Hartree
159	H6 Ryd(2p)	0.000079286	2.204191522 Hartree
160	H6 Ryd(3d)	0.000099854	3.831253142 Hartree
161	H6 Ryd(3d)	0.000022263	3.609369807 Hartree
162	H6 Ryd(3d)	0.000090380	4.088899603 Hartree
163	H6 Ryd(3d)	0.000062807	3.910416697 Hartree
164	H6 Ryd(3d)	0.000065488	3.772928084 Hartree
165	H7 Val(1S)	0.794726397	0.046905954 Hartree
166	H7 Ryd(2S)	0.001167862	0.693765891 Hartree
167	H7 Ryd(3S)	0.000121812	1.848420562 Hartree
168	H7 Ryd(3p)	0.000370021	4.181410934 Hartree
169	H7 Ryd(2p)	0.000024808	3.314984877 Hartree
170	H7 Ryd(3p)	0.000021487	3.947974893 Hartree
171	H7 Ryd(2p)	0.000118063	1.541263359 Hartree
172	H7 Ryd(3p)	0.000212533	4.081130388 Hartree
173	H7 Ryd(2p)	0.000039096	2.455575656 Hartree
174	H7 Ryd(3d)	0.000069427	3.810821983 Hartree
175	H7 Ryd(3d)	0.000109485	4.107816720 Hartree
176	H7 Ryd(3d)	0.000010439	3.663027227 Hartree
177	H7 Ryd(3d)	0.000060074	3.872182226 Hartree
178	H7 Ryd(3d)	0.000087135	3.813565054 Hartree
179	H8 Val(1S)	0.794726397	0.046905954 Hartree
180	H8 Ryd(2S)	0.001167862	0.693765891 Hartree
181	H8 Ryd(3S)	0.000121812	1.848420562 Hartree
182	H8 Ryd(3p)	0.000370021	4.181410934 Hartree
183	H8 Ryd(2p)	0.000024808	3.314984877 Hartree
184	H8 Ryd(3p)	0.000021487	3.947974893 Hartree
185	H8 Ryd(2p)	0.000118063	1.541263359 Hartree
186	H8 Ryd(3p)	0.000212533	4.081130388 Hartree
187	H8 Ryd(2p)	0.000039096	2.455575656 Hartree
188	H8 Ryd(3d)	0.000069427	3.810821983 Hartree
189	H8 Ryd(3d)	0.000109485	4.107816720 Hartree
190	H8 Ryd(3d)	0.000010439	3.663027227 Hartree
191	H8 Ryd(3d)	0.000060074	3.872182226 Hartree
192	H8 Ryd(3d)	0.000087135	3.813565054 Hartree
193	H9 Val(1S)	0.847982540	0.014555502 Hartree
194	H9 Ryd(2S)	0.002160479	0.666148606 Hartree
195	H9 Ryd(3S)	0.000139297	1.912847244 Hartree
196	H9 Ryd(3p)	0.000430911	4.405205821 Hartree
197	H9 Ryd(2p)	0.000100368	3.287254447 Hartree
198	H9 Ryd(3p)	0.000048158	3.635399866 Hartree
199	H9 Ryd(2p)	0.000255745	1.958491451 Hartree
200	H9 Ryd(3p)	0.000258558	4.063131742 Hartree
201	H9 Ryd(2p)	0.000152017	2.717635643 Hartree
202	H9 Ryd(3d)	0.000056537	3.803860564 Hartree
203	H9 Ryd(3d)	0.000138718	4.116869687 Hartree
204	H9 Ryd(3d)	0.000037049	3.664191479 Hartree
205	H9 Ryd(3d)	0.000090982	3.860632725 Hartree
206	H9 Ryd(3d)	0.000091312	3.815917717 Hartree
207	H10 Val(1S)	0.847982540	0.014555502 Hartree
208	H10 Ryd(2S)	0.002160479	0.666148606 Hartree
209	H10 Ryd(3S)	0.000139297	1.912847244 Hartree
210	H10 Ryd(3p)	0.000430911	4.405205821 Hartree
211	H10 Ryd(2p)	0.000100368	3.287254447 Hartree
212	H10 Ryd(3p)	0.000048158	3.635399866 Hartree
213	H10 Ryd(2p)	0.000255745	1.958491451 Hartree
214	H10 Ryd(3p)	0.000258558	4.063131742 Hartree
215	H10 Ryd(2p)	0.000152017	2.717635643 Hartree
216	H10 Ryd(3d)	0.000056537	3.803860564 Hartree
217	H10 Ryd(3d)	0.000138718	4.116869687 Hartree
218	H10 Ryd(3d)	0.000037049	3.664191479 Hartree
219	H10 Ryd(3d)	0.000090982	3.860632725 Hartree
220	H10 Ryd(3d)	0.000091312	3.815917717 Hartree
221	H11 Val(1S)	0.847982540	0.014555502 Hartree
222	H11 Ryd(2S)	0.002160479	0.666148606 Hartree
223	H11 Ryd(3S)	0.000139297	1.912847244 Hartree
224	H11 Ryd(3p)	0.000430911	4.405205821 Hartree
225	H11 Ryd(2p)	0.000100368	3.287254447 Hartree
226	H11 Ryd(3p)	0.000048158	3.635399865 Hartree
227	H11 Ryd(2p)	0.000255745	1.958491451 Hartree
228	H11 Ryd(3p)	0.000258558	4.063131741 Hartree
229	H11 Ryd(2p)	0.000152017	2.717635643 Hartree
230	H11 Ryd(3d)	0.000056537	3.803860564 Hartree
231	H11 Ryd(3d)	0.000138718	4.116869687 Hartree
232	H11 Ryd(3d)	0.000037049	3.664191479 Hartree
233	H11 Ryd(3d)	0.000090982	3.860632725 Hartree
234	H11 Ryd(3d)	0.000091312	3.815917717 Hartree
235	H12 Val(1S)	0.847982540	0.014555502 Hartree
236	H12 Ryd(2S)	0.002160479	0.666148606 Hartree
237	H12 Ryd(3S)	0.000139297	1.912847244 Hartree
238	H12 Ryd(3p)	0.000430911	4.405205821 Hartree
239	H12 Ryd(2p)	0.000100368	3.287254447 Hartree
240	H12 Ryd(3p)	0.000048158	3.635399866 Hartree
241	H12 Ryd(2p)	0.000255745	1.958491451 Hartree
242	H12 Ryd(3p)	0.000258558	4.063131742 Hartree
243	H12 Ryd(2p)	0.000152017	2.717635643 Hartree
244	H12 Ryd(3d)	0.000056537	3.803860564 Hartree
245	H12 Ryd(3d)	0.000138718	4.116869687 Hartree
246	H12 Ryd(3d)	0.000037049	3.664191479 Hartree
247	H12 Ryd(3d)	0.000090982	3.860632725 Hartree
248	H12 Ryd(3d)	0.000091312	3.815917717 Hartree
249	H13 Val(1S)	0.794726397	0.046905954 Hartree
250	H13 Ryd(2S)	0.001167862	0.693765891 Hartree
251	H13 Ryd(3S)	0.000121812	1.848420562 Hartree
252	H13 Ryd(3p)	0.000370021	4.181410934 Hartree
253	H13 Ryd(2p)	0.000024808	3.314984877 Hartree
254	H13 Ryd(3p)	0.000021487	3.947974893 Hartree
255	H13 Ryd(2p)	0.000118063	1.541263359 Hartree
256	H13 Ryd(3p)	0.000212533	4.081130388 Hartree
257	H13 Ryd(2p)	0.000039096	2.455575655 Hartree
258	H13 Ryd(3d)	0.000069427	3.810821983 Hartree
259	H13 Ryd(3d)	0.000109485	4.107816720 Hartree
260	H13 Ryd(3d)	0.000010439	3.663027227 Hartree
261	H13 Ryd(3d)	0.000060074	3.872182226 Hartree
262	H13 Ryd(3d)	0.000087135	3.813565054 Hartree
263	H14 Val(1S)	0.797355589	0.039036734 Hartree
264	H14 Ryd(2S)	0.000570838	0.548221088 Hartree
265	H14 Ryd(3S)	0.000126544	1.990123697 Hartree
266	H14 Ryd(3p)	0.000022630	3.920190083 Hartree
267	H14 Ryd(2p)	0.000042569	1.522901390 Hartree
268	H14 Ryd(3p)	0.000436669	4.282843689 Hartree
269	H14 Ryd(2p)	0.000061362	3.458872957 Hartree
270	H14 Ryd(3p)	0.000157820	4.048279578 Hartree
271	H14 Ryd(2p)	0.000079286	2.204191522 Hartree
272	H14 Ryd(3d)	0.000099854	3.831253142 Hartree
273	H14 Ryd(3d)	0.000022263	3.609369807 Hartree
274	H14 Ryd(3d)	0.000090380	4.088899603 Hartree
275	H14 Ryd(3d)	0.000062807	3.910416697 Hartree
276	H14 Ryd(3d)	0.000065488	3.772928084 Hartree
277	H15 Val(1S)	0.794726397	0.046905954 Hartree
278	H15 Ryd(2S)	0.001167862	0.693765891 Hartree
279	H15 Ryd(3S)	0.000121812	1.848420562 Hartree
280	H15 Ryd(3p)	0.000370021	4.181410934 Hartree
281	H15 Ryd(2p)	0.000024808	3.314984877 Hartree
282	H15 Ryd(3p)	0.000021487	3.947974893 Hartree
283	H15 Ryd(2p)	0.000118063	1.541263359 Hartree
284	H15 Ryd(3p)	0.000212533	4.081130388 Hartree
285	H15 Ryd(2p)	0.000039096	2.455575655 Hartree
286	H15 Ryd(3d)	0.000069427	3.810821983 Hartree
287	H15 Ryd(3d)	0.000109485	4.107816720 Hartree
288	H15 Ryd(3d)	0.000010439	3.663027227 Hartree
289	H15 Ryd(3d)	0.000060074	3.872182226 Hartree
290	H15 Ryd(3d)	0.000087135	3.813565054 Hartree

Natural Hybrid Orbitals

Display Range		- / 290
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(29.07%)p2.44(70.89%)d0.00(0.04%)	0.998778003	-0.132300148 Hartree
2	BD(1)C2(C1)	0.999994972	-0.130247117 Hartree
3	BD(1)C1(H13) 1s(23.86%)p3.19(76.09%)d0.00(0.05%)	1.201773456	-0.153602699 Hartree
4	BD(1)H13(C1)	0.795422283	0.047960734 Hartree
5	BD(1)C1(H14) 1s(23.27%)p3.30(76.68%)d0.00(0.05%)	1.191213025	-0.150317207 Hartree
6	BD(1)H14(C1)	0.798049037	0.039519932 Hartree
7	BD(1)C1(H15) 1s(23.86%)p3.19(76.09%)d0.00(0.05%)	1.201773456	-0.153602699 Hartree
8	BD(1)H15(C1)	0.795422283	0.047960734 Hartree
9	BD(1)C2(O3) 2s(23.08%)p3.33(76.78%)d0.01(0.13%)	0.678245562	-0.045172287 Hartree
10	BD(1)O3(C2)	1.330340783	-0.453407971 Hartree
11	BD(1)C2(H11) 2s(23.78%)p3.20(76.15%)d0.00(0.06%)	1.169436360	-0.155483890 Hartree
12	BD(1)H11(C2)	0.848768815	0.016845719 Hartree
13	BD(1)C2(H12) 2s(23.78%)p3.20(76.15%)d0.00(0.06%)	1.169436360	-0.155483890 Hartree
14	BD(1)H12(C2)	0.848768815	0.016845719 Hartree
15	BD(1)O3(C4) 3s(27.86%)p2.59(72.03%)d0.00(0.10%)	1.330340783	-0.453407971 Hartree
16	BD(1)C4(O3)	0.678245562	-0.045172287 Hartree
17	BD(1)C4(C5) 4s(29.74%)p2.36(70.22%)d0.00(0.03%)	0.999994972	-0.130247117 Hartree
18	BD(1)C5(C4)	0.998778003	-0.132300148 Hartree
19	BD(1)C4(H9) 4s(23.78%)p3.20(76.15%)d0.00(0.06%)	1.169436360	-0.155483890 Hartree
20	BD(1)H9(C4)	0.848768815	0.016845719 Hartree
21	BD(1)C4(H10) 4s(23.78%)p3.20(76.15%)d0.00(0.06%)	1.169436360	-0.155483890 Hartree
22	BD(1)H10(C4)	0.848768815	0.016845719 Hartree
23	BD(1)C5(H6) 5s(23.27%)p3.30(76.68%)d0.00(0.05%)	1.191213025	-0.150317207 Hartree
24	BD(1)H6(C5)	0.798049037	0.039519932 Hartree
25	BD(1)C5(H7) 5s(23.86%)p3.19(76.09%)d0.00(0.05%)	1.201773456	-0.153602699 Hartree
26	BD(1)H7(C5)	0.795422283	0.047960734 Hartree
27	BD(1)C5(H8) 5s(23.86%)p3.19(76.09%)d0.00(0.05%)	1.201773456	-0.153602699 Hartree
28	BD(1)H8(C5)	0.795422283	0.047960734 Hartree
29	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999503444	-10.379706426 Hartree
30	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999407834	-10.452601471 Hartree
31	CR(1)O3 s(100.00%)	1.999796122	-19.420619293 Hartree
32	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999407834	-10.452601471 Hartree
33	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999503444	-10.379706426 Hartree
34	LP(1)O3 s(44.26%)p1.26(55.67%)d0.00(0.07%)	1.968184821	-0.656636938 Hartree
35	LP(2)O3 s(0.00%)p1.00(99.90%)d0.00(0.09%)	1.919030763	-0.366032268 Hartree
36	RY*(1)C1 s(13.26%)p6.21(82.39%)d0.25(3.36%)	0.002218781	1.091524592 Hartree
37	RY*(2)C1 s(0.00%)p1.00(82.59%)d0.12(10.22%)	0.000741876	1.207944323 Hartree
38	RY*(3)C1 s(20.82%)p3.48(72.37%)d0.20(4.09%)	0.000234931	1.784822797 Hartree
39	RY*(4)C1 s(0.00%)p1.00(11.60%)d5.81(67.44%)	0.000214184	2.513505870 Hartree
40	RY*(5)C1 s(8.17%)p2.23(18.24%)d6.91(56.43%)	0.000158508	2.788040438 Hartree
41	RY*(6)C1 s(4.81%)p2.07(9.96%)d11.82(56.89%)	0.000050235	2.692495582 Hartree
42	RY*(7)C1 s(0.00%)p1.00(6.45%)d14.45(93.16%)	0.000036844	2.013586658 Hartree
43	RY*(8)C1 s(0.96%)p99.99(97.32%)d1.25(1.20%)	0.000001239	2.092411030 Hartree
44	RY*(9)C1 s(0.00%)p1.00(5.83%)d16.14(94.16%)	0.000000008	3.485680207 Hartree
45	RY*(10)C1 s(0.00%)p1.00(82.91%)d0.21(17.09%)	0.000000013	2.346738148 Hartree
46	RY*(11)C1 s(97.69%)p0.01(1.01%)d0.01(0.85%)	0.000000559	5.522037594 Hartree
47	RY*(12)C1 s(0.00%)p1.00(3.76%)d25.61(96.24%)	0.000000004	2.842895331 Hartree
48	RY*(13)C1 s(3.62%)p25.53(92.30%)d1.04(3.75%)	0.000004128	1.813377347 Hartree
49	RY*(14)C1 s(6.35%)p0.19(1.21%)d14.56(92.43%)	0.000001143	2.951786399 Hartree
50	RY*(15)C1 s(1.86%)p0.54(1.01%)d50.64(93.95%)	0.000002306	3.539699422 Hartree
51	RY*(16)C1 s(0.03%)p2.52(0.08%)d99.99(98.82%)	0.000001134	2.552783777 Hartree
52	RY*(17)C1 s(1.04%)p0.77(0.80%)d94.45(97.78%)	0.000001168	3.070369927 Hartree
53	RY*(18)C1 s(38.30%)p0.47(18.09%)d1.12(42.89%)	0.000001985	1.895314400 Hartree
54	RY*(19)C1 s(1.18%)p2.47(2.91%)d3.72(4.39%)	0.000001066	3.468496566 Hartree
55	RY*(20)C1 s(0.00%)p1.00(1.83%)d4.29(7.85%)	0.000000032	3.744869398 Hartree
56	RY*(21)C1 s(0.00%)p1.00(0.31%)d99.99(38.07%)	0.000001257	3.011762191 Hartree
57	RY*(22)C1 s(0.41%)p4.20(1.72%)d4.73(1.93%)	0.000003206	4.268545579 Hartree
58	RY*(23)C1 s(0.00%)p1.00(4.31%)d0.09(0.37%)	0.000000029	3.501485130 Hartree
59	RY*(24)C1 s(0.00%)p1.00(0.78%)d17.10(13.39%)	0.000000000	3.803314497 Hartree
60	RY*(25)C1 s(1.48%)p0.32(0.47%)d2.08(3.06%)	0.000000784	3.760442368 Hartree
61	RY*(1)C2 s(55.18%)p0.37(20.64%)d0.39(21.54%)	0.004541217	1.632117280 Hartree
62	RY*(2)C2 s(0.00%)p1.00(39.23%)d1.50(58.66%)	0.002220761	1.897845164 Hartree
63	RY*(3)C2 s(1.89%)p45.36(85.76%)d5.84(11.04%)	0.001359972	1.368244490 Hartree
64	RY*(4)C2 s(0.00%)p1.00(40.04%)d1.31(52.39%)	0.000873177	2.018181184 Hartree
65	RY*(5)C2 s(21.29%)p3.43(73.02%)d0.19(3.98%)	0.000476546	1.543419047 Hartree
66	RY*(6)C2 s(2.18%)p9.02(19.69%)d33.97(74.13%)	0.000332939	3.072347138 Hartree
67	RY*(7)C2 s(0.00%)p1.00(16.33%)d4.41(71.94%)	0.000146180	2.367203415 Hartree
68	RY*(8)C2 s(4.56%)p15.05(68.61%)d1.92(8.77%)	0.000059766	1.739496773 Hartree
69	RY*(9)C2 s(0.00%)p1.00(16.32%)d4.51(73.56%)	0.000015785	2.763575502 Hartree
70	RY*(10)C2 s(87.96%)p0.06(5.03%)d0.06(5.64%)	0.000005273	4.755763064 Hartree
71	RY*(11)C2 s(3.67%)p24.85(91.22%)d0.34(1.23%)	0.000004700	2.215730301 Hartree
72	RY*(12)C2 s(0.00%)p1.00(1.21%)d81.63(98.77%)	0.000000000	2.875180982 Hartree
73	RY*(13)C2 s(0.00%)p1.00(85.87%)d0.14(11.77%)	0.000000000	2.535647369 Hartree
74	RY*(14)C2 s(0.09%)p52.55(4.77%)d99.99(94.46%)	0.000003359	3.012488968 Hartree
75	RY*(15)C2 s(12.06%)p0.28(3.37%)d6.94(83.67%)	0.000005411	3.344242823 Hartree
76	RY*(16)C2 s(0.11%)p4.18(0.46%)d99.99(99.28%)	0.000003013	2.984728115 Hartree
77	RY*(17)C2 s(7.62%)p0.93(7.08%)d11.20(85.27%)	0.000006033	2.572997465 Hartree
78	RY*(18)C2 s(0.26%)p5.88(1.52%)d99.99(97.77%)	0.000005327	3.156290778 Hartree
79	RY*(19)C2 s(1.25%)p11.45(14.31%)d6.69(8.36%)	0.000001346	3.244724386 Hartree
80	RY*(20)C2 s(0.00%)p1.00(0.29%)d15.25(4.41%)	0.000000000	3.759578988 Hartree
81	RY*(21)C2 s(1.38%)p0.89(1.23%)d1.94(2.67%)	0.000002691	3.656817493 Hartree
82	RY*(22)C2 s(0.11%)p26.43(3.04%)d0.60(0.07%)	0.000002759	4.273486988 Hartree
83	RY*(23)C2 s(0.00%)p1.00(0.50%)d35.44(17.63%)	0.000000000	3.554726494 Hartree
84	RY*(24)C2 s(0.00%)p1.00(0.29%)d36.81(10.79%)	0.000000000	3.617462455 Hartree
85	RY*(25)C2 s(0.00%)p1.00(0.85%)d2.23(1.90%)	0.000000721	3.714390332 Hartree
86	RY*(1)O3 s(13.06%)p6.29(82.20%)d0.36(4.73%)	0.004526988	0.964471993 Hartree
87	RY*(2)O3 s(0.00%)p1.00(98.08%)d0.01(1.43%)	0.003981267	0.925708222 Hartree
88	RY*(3)O3 s(0.00%)p1.00(88.29%)d0.13(11.59%)	0.001421130	1.654695718 Hartree
89	RY*(4)O3 s(72.23%)p0.17(12.58%)d0.19(13.46%)	0.000774875	2.686960076 Hartree
90	RY*(5)O3 s(0.00%)p0.00(0.00%)d1.00(99.70%)	0.000095551	5.181291009 Hartree
91	RY*(6)O3 s(0.00%)p1.00(11.88%)d7.07(83.94%)	0.000052603	2.916011314 Hartree
92	RY*(7)O3 s(0.00%)p1.00(10.73%)d7.48(80.23%)	0.000061183	3.965593569 Hartree
93	RY*(8)O3 s(21.84%)p0.13(2.84%)d2.96(64.62%)	0.000030401	3.439816352 Hartree
94	RY*(9)O3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000006466	3.805777172 Hartree
95	RY*(10)O3 s(82.63%)p0.00(0.36%)d0.21(16.99%)	0.000000640	7.618141458 Hartree
96	RY*(11)O3 s(0.00%)p1.00(98.69%)d0.01(1.23%)	0.000005117	4.824213417 Hartree
97	RY*(12)O3 s(0.00%)p1.00(3.10%)d31.21(96.90%)	0.000000000	6.151343092 Hartree
98	RY*(13)O3 s(0.00%)p1.00(86.24%)d0.16(13.76%)	0.000000000	3.700068558 Hartree
99	RY*(14)O3 s(0.00%)p1.00(0.77%)d99.99(98.99%)	0.000008212	6.826801990 Hartree
100	RY*(15)O3 s(3.95%)p0.72(2.84%)d22.26(87.83%)	0.000005261	3.545223047 Hartree
101	RY*(16)O3 s(0.30%)p0.24(0.07%)d99.99(99.58%)	0.000000022	6.858895909 Hartree
102	RY*(17)O3 s(2.33%)p41.65(97.22%)d0.16(0.38%)	0.000005673	4.348492988 Hartree
103	RY*(18)O3 s(1.47%)p1.27(1.87%)d65.60(96.66%)	0.000000380	6.439079716 Hartree
104	RY*(19)O3 s(0.14%)p0.86(0.12%)d24.16(3.36%)	0.000000287	5.232912996 Hartree
105	RY*(20)O3 s(0.00%)p1.00(0.20%)d6.82(1.39%)	0.000000000	5.202439619 Hartree
106	RY*(21)O3 s(0.00%)p1.00(0.13%)d12.46(1.63%)	0.000000997	5.582629025 Hartree
107	RY*(22)O3 s(2.07%)p0.01(0.02%)d5.91(12.25%)	0.000001273	5.138917980 Hartree
108	RY*(23)O3 s(0.00%)p0.00(0.00%)d1.00(0.30%)	0.000002345	5.552021874 Hartree
109	RY*(24)O3 s(0.00%)p1.00(0.60%)d4.17(2.49%)	0.000000000	5.559705673 Hartree
110	RY*(25)O3 s(0.00%)p1.00(1.53%)d4.05(6.19%)	0.000002884	5.141401270 Hartree
111	RY*(1)C4 s(55.18%)p0.37(20.64%)d0.39(21.54%)	0.004541217	1.632117280 Hartree
112	RY*(2)C4 s(0.00%)p1.00(39.23%)d1.50(58.66%)	0.002220761	1.897845164 Hartree
113	RY*(3)C4 s(1.89%)p45.36(85.76%)d5.84(11.04%)	0.001359972	1.368244490 Hartree
114	RY*(4)C4 s(0.00%)p1.00(40.04%)d1.31(52.39%)	0.000873177	2.018181184 Hartree
115	RY*(5)C4 s(21.29%)p3.43(73.02%)d0.19(3.98%)	0.000476546	1.543419046 Hartree
116	RY*(6)C4 s(2.18%)p9.02(19.69%)d33.97(74.13%)	0.000332939	3.072347138 Hartree
117	RY*(7)C4 s(0.00%)p1.00(16.33%)d4.41(71.94%)	0.000146180	2.367203415 Hartree
118	RY*(8)C4 s(4.56%)p15.05(68.61%)d1.92(8.77%)	0.000059766	1.739496771 Hartree
119	RY*(9)C4 s(0.00%)p1.00(16.32%)d4.51(73.56%)	0.000015785	2.763575501 Hartree
120	RY*(10)C4 s(87.96%)p0.06(5.03%)d0.06(5.64%)	0.000005273	4.755763063 Hartree
121	RY*(11)C4 s(3.67%)p24.85(91.22%)d0.34(1.23%)	0.000004700	2.215730303 Hartree
122	RY*(12)C4 s(0.00%)p1.00(1.21%)d81.63(98.77%)	0.000000000	2.875180983 Hartree
123	RY*(13)C4 s(0.00%)p1.00(85.87%)d0.14(11.77%)	0.000000000	2.535647369 Hartree
124	RY*(14)C4 s(0.09%)p52.55(4.77%)d99.99(94.46%)	0.000003359	3.012488967 Hartree
125	RY*(15)C4 s(12.06%)p0.28(3.37%)d6.94(83.67%)	0.000005411	3.344242822 Hartree
126	RY*(16)C4 s(0.11%)p4.18(0.46%)d99.99(99.28%)	0.000003013	2.984728115 Hartree
127	RY*(17)C4 s(7.62%)p0.93(7.08%)d11.20(85.27%)	0.000006033	2.572997465 Hartree
128	RY*(18)C4 s(0.26%)p5.88(1.52%)d99.99(97.77%)	0.000005327	3.156290778 Hartree
129	RY*(19)C4 s(1.25%)p11.45(14.31%)d6.69(8.36%)	0.000001346	3.244724389 Hartree
130	RY*(20)C4 s(0.00%)p1.00(0.29%)d15.25(4.41%)	0.000000000	3.759578988 Hartree
131	RY*(21)C4 s(1.38%)p0.89(1.23%)d1.94(2.67%)	0.000002691	3.656817493 Hartree
132	RY*(22)C4 s(0.11%)p26.43(3.04%)d0.60(0.07%)	0.000002759	4.273486988 Hartree
133	RY*(23)C4 s(0.00%)p1.00(0.50%)d35.44(17.63%)	0.000000000	3.554726494 Hartree
134	RY*(24)C4 s(0.00%)p1.00(0.29%)d36.81(10.79%)	0.000000000	3.617462456 Hartree
135	RY*(25)C4 s(0.00%)p1.00(0.85%)d2.23(1.90%)	0.000000721	3.714390332 Hartree
136	RY*(1)C5 s(13.26%)p6.21(82.39%)d0.25(3.36%)	0.002218781	1.091524592 Hartree
137	RY*(2)C5 s(0.00%)p1.00(82.59%)d0.12(10.22%)	0.000741876	1.207944323 Hartree
138	RY*(3)C5 s(20.82%)p3.48(72.37%)d0.20(4.09%)	0.000234931	1.784822797 Hartree
139	RY*(4)C5 s(0.00%)p1.00(11.60%)d5.81(67.44%)	0.000214184	2.513505870 Hartree
140	RY*(5)C5 s(8.17%)p2.23(18.24%)d6.91(56.43%)	0.000158508	2.788040438 Hartree
141	RY*(6)C5 s(4.81%)p2.07(9.96%)d11.82(56.89%)	0.000050235	2.692495582 Hartree
142	RY*(7)C5 s(0.00%)p1.00(6.45%)d14.45(93.16%)	0.000036844	2.013586658 Hartree
143	RY*(8)C5 s(0.96%)p99.99(97.32%)d1.25(1.20%)	0.000001239	2.092411031 Hartree
144	RY*(9)C5 s(0.00%)p1.00(5.83%)d16.14(94.16%)	0.000000008	3.485680207 Hartree
145	RY*(10)C5 s(0.00%)p1.00(82.91%)d0.21(17.09%)	0.000000013	2.346738148 Hartree
146	RY*(11)C5 s(97.69%)p0.01(1.01%)d0.01(0.85%)	0.000000559	5.522037595 Hartree
147	RY*(12)C5 s(0.00%)p1.00(3.76%)d25.61(96.24%)	0.000000004	2.842895332 Hartree
148	RY*(13)C5 s(3.62%)p25.53(92.30%)d1.04(3.75%)	0.000004128	1.813377348 Hartree
149	RY*(14)C5 s(6.35%)p0.19(1.21%)d14.56(92.43%)	0.000001143	2.951786399 Hartree
150	RY*(15)C5 s(1.86%)p0.54(1.01%)d50.64(93.95%)	0.000002306	3.539699422 Hartree
151	RY*(16)C5 s(0.03%)p2.52(0.08%)d99.99(98.82%)	0.000001134	2.552783777 Hartree
152	RY*(17)C5 s(1.04%)p0.77(0.80%)d94.45(97.78%)	0.000001168	3.070369927 Hartree
153	RY*(18)C5 s(38.30%)p0.47(18.09%)d1.12(42.89%)	0.000001985	1.895314402 Hartree
154	RY*(19)C5 s(1.18%)p2.47(2.91%)d3.72(4.39%)	0.000001066	3.468496566 Hartree
155	RY*(20)C5 s(0.00%)p1.00(1.83%)d4.29(7.85%)	0.000000032	3.744869398 Hartree
156	RY*(21)C5 s(0.00%)p1.00(0.31%)d99.99(38.07%)	0.000001257	3.011762191 Hartree
157	RY*(22)C5 s(0.41%)p4.20(1.72%)d4.73(1.93%)	0.000003206	4.268545579 Hartree
158	RY*(23)C5 s(0.00%)p1.00(4.31%)d0.09(0.37%)	0.000000029	3.501485130 Hartree
159	RY*(24)C5 s(0.00%)p1.00(0.78%)d17.10(13.39%)	0.000000000	3.803314497 Hartree
160	RY*(25)C5 s(1.48%)p0.32(0.47%)d2.08(3.06%)	0.000000784	3.760442368 Hartree
161	RY*(1)H6 s(86.38%)p0.11(9.63%)d0.05(3.99%)	0.000650018	0.690766713 Hartree
162	RY*(2)H6 s(58.51%)p0.56(32.75%)d0.15(8.74%)	0.000193596	1.846184938 Hartree
163	RY*(3)H6 s(0.00%)p1.00(29.28%)d2.42(70.72%)	0.000138826	3.007778313 Hartree
164	RY*(4)H6 s(35.71%)p1.49(53.37%)d0.31(10.92%)	0.000054404	2.022458960 Hartree
165	RY*(5)H6 s(0.00%)p1.00(51.41%)d0.94(48.59%)	0.000041380	3.260860995 Hartree
166	RY*(6)H6 s(6.33%)p4.86(30.76%)d9.94(62.91%)	0.000042225	3.869153034 Hartree
167	RY*(7)H6 s(3.79%)p23.33(88.33%)d2.08(7.89%)	0.000015175	4.440130795 Hartree
168	RY*(8)H6 s(4.95%)p15.65(77.45%)d3.56(17.60%)	0.000001046	3.793507609 Hartree
169	RY*(9)H6 s(0.00%)p1.00(80.67%)d0.24(19.33%)	0.000000916	4.028909957 Hartree
170	RY*(10)H6 s(0.00%)p1.00(38.64%)d1.59(61.36%)	0.000006193	2.586165158 Hartree
171	RY*(11)H6 s(0.66%)p19.66(13.01%)d99.99(86.33%)	0.000000313	3.481609493 Hartree
172	RY*(12)H6 s(2.16%)p1.77(3.83%)d43.56(94.02%)	0.000000586	4.264340249 Hartree
173	RY*(13)H6 s(1.60%)p56.82(90.81%)d4.75(7.60%)	0.000000383	3.896141925 Hartree
174	RY*(1)H7 s(93.81%)p0.06(5.27%)d0.01(0.93%)	0.001242724	0.713474661 Hartree
175	RY*(2)H7 s(57.18%)p0.49(28.17%)d0.26(14.65%)	0.000176604	1.921134169 Hartree
176	RY*(3)H7 s(0.11%)p99.99(24.13%)d99.99(75.76%)	0.000126802	3.316331143 Hartree
177	RY*(4)H7 s(12.06%)p2.72(32.77%)d4.58(55.18%)	0.000061298	3.804988526 Hartree
178	RY*(5)H7 s(23.22%)p2.92(67.88%)d0.38(8.90%)	0.000069672	2.028631920 Hartree
179	RY*(6)H7 s(0.62%)p99.99(62.31%)d60.05(37.07%)	0.000022401	3.531515854 Hartree
180	RY*(7)H7 s(3.96%)p20.81(82.47%)d3.42(13.57%)	0.000001177	4.069461946 Hartree
181	RY*(8)H7 s(0.75%)p99.99(92.77%)d8.59(6.47%)	0.000009980	3.051043791 Hartree
182	RY*(9)H7 s(0.18%)p99.99(79.14%)d99.99(20.68%)	0.000001435	4.029343033 Hartree
183	RY*(10)H7 s(1.91%)p4.25(8.13%)d47.04(89.95%)	0.000001043	3.544071247 Hartree
184	RY*(11)H7 s(0.43%)p32.28(13.84%)d99.99(85.73%)	0.000002288	3.411713016 Hartree
185	RY*(12)H7 s(1.83%)p8.41(15.36%)d45.34(82.81%)	0.000000353	3.955945596 Hartree
186	RY*(13)H7 s(4.04%)p21.73(87.68%)d2.05(8.29%)	0.000000579	3.953230086 Hartree
187	RY*(1)H8 s(93.81%)p0.06(5.27%)d0.01(0.93%)	0.001242724	0.713474661 Hartree
188	RY*(2)H8 s(57.18%)p0.49(28.17%)d0.26(14.65%)	0.000176604	1.921134169 Hartree
189	RY*(3)H8 s(0.11%)p99.99(24.13%)d99.99(75.76%)	0.000126802	3.316331143 Hartree
190	RY*(4)H8 s(12.06%)p2.72(32.77%)d4.58(55.18%)	0.000061298	3.804988526 Hartree
191	RY*(5)H8 s(23.22%)p2.92(67.88%)d0.38(8.90%)	0.000069672	2.028631920 Hartree
192	RY*(6)H8 s(0.62%)p99.99(62.31%)d60.05(37.07%)	0.000022401	3.531515857 Hartree
193	RY*(7)H8 s(3.96%)p20.81(82.47%)d3.42(13.57%)	0.000001177	4.069461945 Hartree
194	RY*(8)H8 s(0.75%)p99.99(92.77%)d8.59(6.47%)	0.000009980	3.051043789 Hartree
195	RY*(9)H8 s(0.18%)p99.99(79.14%)d99.99(20.68%)	0.000001435	4.029343033 Hartree
196	RY*(10)H8 s(1.91%)p4.25(8.13%)d47.04(89.95%)	0.000001043	3.544071246 Hartree
197	RY*(11)H8 s(0.43%)p32.28(13.84%)d99.99(85.73%)	0.000002288	3.411713016 Hartree
198	RY*(12)H8 s(1.83%)p8.41(15.36%)d45.34(82.81%)	0.000000353	3.955945597 Hartree
199	RY*(13)H8 s(4.04%)p21.73(87.68%)d2.05(8.29%)	0.000000579	3.953230086 Hartree
200	RY*(1)H9 s(93.29%)p0.06(5.33%)d0.01(1.38%)	0.002342851	0.753498246 Hartree
201	RY*(2)H9 s(9.82%)p8.33(81.82%)d0.85(8.36%)	0.000367955	2.056951051 Hartree
202	RY*(3)H9 s(32.29%)p1.52(49.16%)d0.57(18.55%)	0.000200454	1.936783962 Hartree
203	RY*(4)H9 s(35.62%)p0.41(14.50%)d1.40(49.88%)	0.000094811	2.684348096 Hartree
204	RY*(5)H9 s(5.14%)p1.94(9.97%)d16.53(84.89%)	0.000050497	4.124797000 Hartree
205	RY*(6)H9 s(6.83%)p4.93(33.66%)d8.71(59.51%)	0.000057418	3.785880086 Hartree
206	RY*(7)H9 s(3.18%)p25.11(79.94%)d5.30(16.87%)	0.000031045	3.653817398 Hartree
207	RY*(8)H9 s(0.87%)p99.99(90.37%)d10.03(8.76%)	0.000005437	3.809199024 Hartree
208	RY*(9)H9 s(2.22%)p35.29(78.49%)d8.67(19.28%)	0.000002948	3.881207187 Hartree
209	RY*(10)H9 s(2.74%)p17.93(49.17%)d17.53(48.08%)	0.000011404	3.494323138 Hartree
210	RY*(11)H9 s(0.53%)p21.38(11.33%)d99.99(88.14%)	0.000003262	3.421325149 Hartree
211	RY*(12)H9 s(3.66%)p1.97(7.20%)d24.33(89.13%)	0.000001370	4.362423686 Hartree
212	RY*(13)H9 s(3.88%)p22.92(88.97%)d1.84(7.14%)	0.000004403	3.940742749 Hartree
213	RY*(1)H10 s(93.29%)p0.06(5.33%)d0.01(1.38%)	0.002342851	0.753498246 Hartree
214	RY*(2)H10 s(9.82%)p8.33(81.82%)d0.85(8.36%)	0.000367955	2.056951051 Hartree
215	RY*(3)H10 s(32.29%)p1.52(49.16%)d0.57(18.55%)	0.000200454	1.936783963 Hartree
216	RY*(4)H10 s(35.62%)p0.41(14.50%)d1.40(49.88%)	0.000094811	2.684348096 Hartree
217	RY*(5)H10 s(5.14%)p1.94(9.97%)d16.53(84.89%)	0.000050497	4.124797000 Hartree
218	RY*(6)H10 s(6.83%)p4.93(33.66%)d8.71(59.51%)	0.000057418	3.785880087 Hartree
219	RY*(7)H10 s(3.18%)p25.11(79.94%)d5.30(16.87%)	0.000031045	3.653817402 Hartree
220	RY*(8)H10 s(0.87%)p99.99(90.37%)d10.03(8.76%)	0.000005437	3.809199023 Hartree
221	RY*(9)H10 s(2.22%)p35.29(78.49%)d8.67(19.28%)	0.000002948	3.881207186 Hartree
222	RY*(10)H10 s(2.74%)p17.93(49.17%)d17.53(48.08%)	0.000011404	3.494323136 Hartree
223	RY*(11)H10 s(0.53%)p21.38(11.33%)d99.99(88.14%)	0.000003262	3.421325148 Hartree
224	RY*(12)H10 s(3.66%)p1.97(7.20%)d24.33(89.13%)	0.000001370	4.362423686 Hartree
225	RY*(13)H10 s(3.88%)p22.92(88.97%)d1.84(7.14%)	0.000004403	3.940742749 Hartree
226	RY*(1)H11 s(93.29%)p0.06(5.33%)d0.01(1.38%)	0.002342851	0.753498246 Hartree
227	RY*(2)H11 s(9.82%)p8.33(81.82%)d0.85(8.36%)	0.000367955	2.056951052 Hartree
228	RY*(3)H11 s(32.29%)p1.52(49.16%)d0.57(18.55%)	0.000200454	1.936783962 Hartree
229	RY*(4)H11 s(35.62%)p0.41(14.50%)d1.40(49.88%)	0.000094811	2.684348097 Hartree
230	RY*(5)H11 s(5.14%)p1.94(9.97%)d16.53(84.89%)	0.000050497	4.124797008 Hartree
231	RY*(6)H11 s(6.83%)p4.93(33.66%)d8.71(59.51%)	0.000057418	3.785880088 Hartree
232	RY*(7)H11 s(3.18%)p25.11(79.94%)d5.30(16.87%)	0.000031045	3.653817398 Hartree
233	RY*(8)H11 s(0.87%)p99.99(90.37%)d10.03(8.76%)	0.000005437	3.809199023 Hartree
234	RY*(9)H11 s(2.22%)p35.29(78.49%)d8.67(19.28%)	0.000002948	3.881207186 Hartree
235	RY*(10)H11 s(2.74%)p17.93(49.17%)d17.53(48.08%)	0.000011404	3.494323131 Hartree
236	RY*(11)H11 s(0.53%)p21.38(11.33%)d99.99(88.14%)	0.000003262	3.421325146 Hartree
237	RY*(12)H11 s(3.66%)p1.97(7.20%)d24.33(89.13%)	0.000001370	4.362423686 Hartree
238	RY*(13)H11 s(3.88%)p22.92(88.97%)d1.84(7.14%)	0.000004403	3.940742750 Hartree
239	RY*(1)H12 s(93.29%)p0.06(5.33%)d0.01(1.38%)	0.002342851	0.753498246 Hartree
240	RY*(2)H12 s(9.82%)p8.33(81.82%)d0.85(8.36%)	0.000367955	2.056951052 Hartree
241	RY*(3)H12 s(32.29%)p1.52(49.16%)d0.57(18.55%)	0.000200454	1.936783962 Hartree
242	RY*(4)H12 s(35.62%)p0.41(14.50%)d1.40(49.88%)	0.000094811	2.684348097 Hartree
243	RY*(5)H12 s(5.14%)p1.94(9.97%)d16.53(84.89%)	0.000050497	4.124797005 Hartree
244	RY*(6)H12 s(6.83%)p4.93(33.66%)d8.71(59.51%)	0.000057418	3.785880088 Hartree
245	RY*(7)H12 s(3.18%)p25.11(79.94%)d5.30(16.87%)	0.000031045	3.653817401 Hartree
246	RY*(8)H12 s(0.87%)p99.99(90.37%)d10.03(8.76%)	0.000005437	3.809199022 Hartree
247	RY*(9)H12 s(2.22%)p35.29(78.49%)d8.67(19.28%)	0.000002948	3.881207187 Hartree
248	RY*(10)H12 s(2.74%)p17.93(49.17%)d17.53(48.08%)	0.000011404	3.494323132 Hartree
249	RY*(11)H12 s(0.53%)p21.38(11.33%)d99.99(88.14%)	0.000003262	3.421325147 Hartree
250	RY*(12)H12 s(3.66%)p1.97(7.20%)d24.33(89.13%)	0.000001370	4.362423686 Hartree
251	RY*(13)H12 s(3.88%)p22.92(88.97%)d1.84(7.14%)	0.000004403	3.940742749 Hartree
252	RY*(1)H13 s(93.81%)p0.06(5.27%)d0.01(0.93%)	0.001242724	0.713474661 Hartree
253	RY*(2)H13 s(57.18%)p0.49(28.17%)d0.26(14.65%)	0.000176604	1.921134169 Hartree
254	RY*(3)H13 s(0.11%)p99.99(24.13%)d99.99(75.76%)	0.000126802	3.316331143 Hartree
255	RY*(4)H13 s(12.06%)p2.72(32.77%)d4.58(55.18%)	0.000061298	3.804988525 Hartree
256	RY*(5)H13 s(23.22%)p2.92(67.88%)d0.38(8.90%)	0.000069672	2.028631920 Hartree
257	RY*(6)H13 s(0.62%)p99.99(62.31%)d60.05(37.07%)	0.000022401	3.531515851 Hartree
258	RY*(7)H13 s(3.96%)p20.81(82.47%)d3.42(13.57%)	0.000001177	4.069461946 Hartree
259	RY*(8)H13 s(0.75%)p99.99(92.77%)d8.59(6.47%)	0.000009980	3.051043793 Hartree
260	RY*(9)H13 s(0.18%)p99.99(79.14%)d99.99(20.68%)	0.000001435	4.029343033 Hartree
261	RY*(10)H13 s(1.91%)p4.25(8.13%)d47.04(89.95%)	0.000001043	3.544071247 Hartree
262	RY*(11)H13 s(0.43%)p32.28(13.84%)d99.99(85.73%)	0.000002288	3.411713016 Hartree
263	RY*(12)H13 s(1.83%)p8.41(15.36%)d45.34(82.81%)	0.000000353	3.955945597 Hartree
264	RY*(13)H13 s(4.04%)p21.73(87.68%)d2.05(8.29%)	0.000000579	3.953230087 Hartree
265	RY*(1)H14 s(86.38%)p0.11(9.63%)d0.05(3.99%)	0.000650018	0.690766713 Hartree
266	RY*(2)H14 s(58.51%)p0.56(32.75%)d0.15(8.74%)	0.000193596	1.846184939 Hartree
267	RY*(3)H14 s(0.00%)p1.00(29.28%)d2.42(70.72%)	0.000138826	3.007778313 Hartree
268	RY*(4)H14 s(35.71%)p1.49(53.37%)d0.31(10.92%)	0.000054404	2.022458960 Hartree
269	RY*(5)H14 s(0.00%)p1.00(51.41%)d0.94(48.59%)	0.000041380	3.260860995 Hartree
270	RY*(6)H14 s(6.33%)p4.86(30.76%)d9.94(62.91%)	0.000042225	3.869153036 Hartree
271	RY*(7)H14 s(3.79%)p23.33(88.33%)d2.08(7.89%)	0.000015175	4.440130796 Hartree
272	RY*(8)H14 s(4.95%)p15.65(77.45%)d3.56(17.60%)	0.000001046	3.793507614 Hartree
273	RY*(9)H14 s(0.00%)p1.00(80.67%)d0.24(19.33%)	0.000000916	4.028909957 Hartree
274	RY*(10)H14 s(0.00%)p1.00(38.64%)d1.59(61.36%)	0.000006193	2.586165158 Hartree
275	RY*(11)H14 s(0.66%)p19.66(13.01%)d99.99(86.33%)	0.000000313	3.481609494 Hartree
276	RY*(12)H14 s(2.16%)p1.77(3.83%)d43.56(94.02%)	0.000000586	4.264340237 Hartree
277	RY*(13)H14 s(1.60%)p56.82(90.81%)d4.75(7.60%)	0.000000383	3.896141928 Hartree
278	RY*(1)H15 s(93.81%)p0.06(5.27%)d0.01(0.93%)	0.001242724	0.713474661 Hartree
279	RY*(2)H15 s(57.18%)p0.49(28.17%)d0.26(14.65%)	0.000176604	1.921134169 Hartree
280	RY*(3)H15 s(0.11%)p99.99(24.13%)d99.99(75.76%)	0.000126802	3.316331143 Hartree
281	RY*(4)H15 s(12.06%)p2.72(32.77%)d4.58(55.18%)	0.000061298	3.804988525 Hartree
282	RY*(5)H15 s(23.22%)p2.92(67.88%)d0.38(8.90%)	0.000069672	2.028631920 Hartree
283	RY*(6)H15 s(0.62%)p99.99(62.31%)d60.05(37.07%)	0.000022401	3.531515853 Hartree
284	RY*(7)H15 s(3.96%)p20.81(82.47%)d3.42(13.57%)	0.000001177	4.069461946 Hartree
285	RY*(8)H15 s(0.75%)p99.99(92.77%)d8.59(6.47%)	0.000009980	3.051043792 Hartree
286	RY*(9)H15 s(0.18%)p99.99(79.14%)d99.99(20.68%)	0.000001435	4.029343033 Hartree
287	RY*(10)H15 s(1.91%)p4.25(8.13%)d47.04(89.95%)	0.000001043	3.544071246 Hartree
288	RY*(11)H15 s(0.43%)p32.28(13.84%)d99.99(85.73%)	0.000002288	3.411713016 Hartree
289	RY*(12)H15 s(1.83%)p8.41(15.36%)d45.34(82.81%)	0.000000353	3.955945597 Hartree
290	RY*(13)H15 s(4.04%)p21.73(87.68%)d2.05(8.29%)	0.000000579	3.953230087 Hartree

Natural Bond Orbitals

Display Range		- / 290
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	131, 132	1.990150795	-0.689217388 Hartree
2	BD(1)C1-H13	133, 134	1.988839099	-0.563885007 Hartree
3	BD(1)C1-H14	135, 136	1.985625263	-0.566445776 Hartree
4	BD(1)C1-H15	137, 138	1.988839099	-0.563885007 Hartree
5	BD(1)C2-O3	139, 140	1.988132422	-0.889843573 Hartree
6	BD(1)C2-H11	141, 142	1.987126004	-0.570010790 Hartree
7	BD(1)C2-H12	143, 144	1.987126004	-0.570010790 Hartree
8	BD(1)O3-C4	145, 146	1.988132421	-0.889843573 Hartree
9	BD(1)C4-C5	147, 148	1.990150795	-0.689217388 Hartree
10	BD(1)C4-H9	149, 150	1.987126004	-0.570010790 Hartree
11	BD(1)C4-H10	151, 152	1.987126004	-0.570010790 Hartree
12	BD(1)C5-H6	153, 154	1.985625263	-0.566445776 Hartree
13	BD(1)C5-H7	155, 156	1.988839099	-0.563885007 Hartree
14	BD(1)C5-H8	157, 158	1.988839099	-0.563885007 Hartree
15	CR(1)C1	159	1.999503444	-10.379706426 Hartree
16	CR(1)C2	160	1.999407834	-10.452601471 Hartree
17	CR(1)O3	161	1.999796122	-19.420619293 Hartree
18	CR(1)C4	162	1.999407834	-10.452601471 Hartree
19	CR(1)C5	163	1.999503444	-10.379706426 Hartree
20	LP(1)O3	164	1.968184821	-0.656636938 Hartree
21	LP(2)O3	165	1.919030763	-0.366032268 Hartree
22	RY*(1)C1	166	0.002218781	1.091524592 Hartree
23	RY*(2)C1	167	0.000741876	1.207944323 Hartree
24	RY*(3)C1	168	0.000234931	1.784822797 Hartree
25	RY*(4)C1	169	0.000214184	2.513505870 Hartree
26	RY*(5)C1	170	0.000158508	2.788040438 Hartree
27	RY*(6)C1	171	0.000050235	2.692495582 Hartree
28	RY*(7)C1	172	0.000036844	2.013586658 Hartree
29	RY*(8)C1	173	0.000001239	2.092411030 Hartree
30	RY*(9)C1	174	0.000000008	3.485680207 Hartree
31	RY*(10)C1	175	0.000000013	2.346738148 Hartree
32	RY*(11)C1	176	0.000000559	5.522037594 Hartree
33	RY*(12)C1	177	0.000000004	2.842895331 Hartree
34	RY*(13)C1	178	0.000004128	1.813377347 Hartree
35	RY*(14)C1	179	0.000001143	2.951786399 Hartree
36	RY*(15)C1	180	0.000002306	3.539699422 Hartree
37	RY*(16)C1	181	0.000001134	2.552783777 Hartree
38	RY*(17)C1	182	0.000001168	3.070369927 Hartree
39	RY*(18)C1	183	0.000001985	1.895314400 Hartree
40	RY*(19)C1	184	0.000001066	3.468496566 Hartree
41	RY*(20)C1	185	0.000000032	3.744869398 Hartree
42	RY*(21)C1	186	0.000001257	3.011762191 Hartree
43	RY*(22)C1	187	0.000003206	4.268545579 Hartree
44	RY*(23)C1	188	0.000000029	3.501485130 Hartree
45	RY*(24)C1	189	0.000000000	3.803314497 Hartree
46	RY*(25)C1	190	0.000000784	3.760442368 Hartree
47	RY*(1)C2	191	0.004541217	1.632117280 Hartree
48	RY*(2)C2	192	0.002220761	1.897845164 Hartree
49	RY*(3)C2	193	0.001359972	1.368244490 Hartree
50	RY*(4)C2	194	0.000873177	2.018181184 Hartree
51	RY*(5)C2	195	0.000476546	1.543419047 Hartree
52	RY*(6)C2	196	0.000332939	3.072347138 Hartree
53	RY*(7)C2	197	0.000146180	2.367203415 Hartree
54	RY*(8)C2	198	0.000059766	1.739496773 Hartree
55	RY*(9)C2	199	0.000015785	2.763575502 Hartree
56	RY*(10)C2	200	0.000005273	4.755763064 Hartree
57	RY*(11)C2	201	0.000004700	2.215730301 Hartree
58	RY*(12)C2	202	0.000000000	2.875180982 Hartree
59	RY*(13)C2	203	0.000000000	2.535647369 Hartree
60	RY*(14)C2	204	0.000003359	3.012488968 Hartree
61	RY*(15)C2	205	0.000005411	3.344242823 Hartree
62	RY*(16)C2	206	0.000003013	2.984728115 Hartree
63	RY*(17)C2	207	0.000006033	2.572997465 Hartree
64	RY*(18)C2	208	0.000005327	3.156290778 Hartree
65	RY*(19)C2	209	0.000001346	3.244724386 Hartree
66	RY*(20)C2	210	0.000000000	3.759578988 Hartree
67	RY*(21)C2	211	0.000002691	3.656817493 Hartree
68	RY*(22)C2	212	0.000002759	4.273486988 Hartree
69	RY*(23)C2	213	0.000000000	3.554726494 Hartree
70	RY*(24)C2	214	0.000000000	3.617462455 Hartree
71	RY*(25)C2	215	0.000000721	3.714390332 Hartree
72	RY*(1)O3	216	0.004526988	0.964471993 Hartree
73	RY*(2)O3	217	0.003981267	0.925708222 Hartree
74	RY*(3)O3	218	0.001421130	1.654695718 Hartree
75	RY*(4)O3	219	0.000774875	2.686960076 Hartree
76	RY*(5)O3	220	0.000095551	5.181291009 Hartree
77	RY*(6)O3	221	0.000052603	2.916011314 Hartree
78	RY*(7)O3	222	0.000061183	3.965593569 Hartree
79	RY*(8)O3	223	0.000030401	3.439816352 Hartree
80	RY*(9)O3	224	0.000006466	3.805777172 Hartree
81	RY*(10)O3	225	0.000000640	7.618141458 Hartree
82	RY*(11)O3	226	0.000005117	4.824213417 Hartree
83	RY*(12)O3	227	0.000000000	6.151343092 Hartree
84	RY*(13)O3	228	0.000000000	3.700068558 Hartree
85	RY*(14)O3	229	0.000008212	6.826801990 Hartree
86	RY*(15)O3	230	0.000005261	3.545223047 Hartree
87	RY*(16)O3	231	0.000000022	6.858895909 Hartree
88	RY*(17)O3	232	0.000005673	4.348492988 Hartree
89	RY*(18)O3	233	0.000000380	6.439079716 Hartree
90	RY*(19)O3	234	0.000000287	5.232912996 Hartree
91	RY*(20)O3	235	0.000000000	5.202439619 Hartree
92	RY*(21)O3	236	0.000000997	5.582629025 Hartree
93	RY*(22)O3	237	0.000001273	5.138917980 Hartree
94	RY*(23)O3	238	0.000002345	5.552021874 Hartree
95	RY*(24)O3	239	0.000000000	5.559705673 Hartree
96	RY*(25)O3	240	0.000002884	5.141401270 Hartree
97	RY*(1)C4	241	0.004541217	1.632117280 Hartree
98	RY*(2)C4	242	0.002220761	1.897845164 Hartree
99	RY*(3)C4	243	0.001359972	1.368244490 Hartree
100	RY*(4)C4	244	0.000873177	2.018181184 Hartree
101	RY*(5)C4	245	0.000476546	1.543419046 Hartree
102	RY*(6)C4	246	0.000332939	3.072347138 Hartree
103	RY*(7)C4	247	0.000146180	2.367203415 Hartree
104	RY*(8)C4	248	0.000059766	1.739496771 Hartree
105	RY*(9)C4	249	0.000015785	2.763575501 Hartree
106	RY*(10)C4	250	0.000005273	4.755763063 Hartree
107	RY*(11)C4	251	0.000004700	2.215730303 Hartree
108	RY*(12)C4	252	0.000000000	2.875180983 Hartree
109	RY*(13)C4	253	0.000000000	2.535647369 Hartree
110	RY*(14)C4	254	0.000003359	3.012488967 Hartree
111	RY*(15)C4	255	0.000005411	3.344242822 Hartree
112	RY*(16)C4	256	0.000003013	2.984728115 Hartree
113	RY*(17)C4	257	0.000006033	2.572997465 Hartree
114	RY*(18)C4	258	0.000005327	3.156290778 Hartree
115	RY*(19)C4	259	0.000001346	3.244724389 Hartree
116	RY*(20)C4	260	0.000000000	3.759578988 Hartree
117	RY*(21)C4	261	0.000002691	3.656817493 Hartree
118	RY*(22)C4	262	0.000002759	4.273486988 Hartree
119	RY*(23)C4	263	0.000000000	3.554726494 Hartree
120	RY*(24)C4	264	0.000000000	3.617462456 Hartree
121	RY*(25)C4	265	0.000000721	3.714390332 Hartree
122	RY*(1)C5	266	0.002218781	1.091524592 Hartree
123	RY*(2)C5	267	0.000741876	1.207944323 Hartree
124	RY*(3)C5	268	0.000234931	1.784822797 Hartree
125	RY*(4)C5	269	0.000214184	2.513505870 Hartree
126	RY*(5)C5	270	0.000158508	2.788040438 Hartree
127	RY*(6)C5	271	0.000050235	2.692495582 Hartree
128	RY*(7)C5	272	0.000036844	2.013586658 Hartree
129	RY*(8)C5	273	0.000001239	2.092411031 Hartree
130	RY*(9)C5	274	0.000000008	3.485680207 Hartree
131	RY*(10)C5	275	0.000000013	2.346738148 Hartree
132	RY*(11)C5	276	0.000000559	5.522037595 Hartree
133	RY*(12)C5	277	0.000000004	2.842895332 Hartree
134	RY*(13)C5	278	0.000004128	1.813377348 Hartree
135	RY*(14)C5	279	0.000001143	2.951786399 Hartree
136	RY*(15)C5	280	0.000002306	3.539699422 Hartree
137	RY*(16)C5	281	0.000001134	2.552783777 Hartree
138	RY*(17)C5	282	0.000001168	3.070369927 Hartree
139	RY*(18)C5	283	0.000001985	1.895314402 Hartree
140	RY*(19)C5	284	0.000001066	3.468496566 Hartree
141	RY*(20)C5	285	0.000000032	3.744869398 Hartree
142	RY*(21)C5	286	0.000001257	3.011762191 Hartree
143	RY*(22)C5	287	0.000003206	4.268545579 Hartree
144	RY*(23)C5	288	0.000000029	3.501485130 Hartree
145	RY*(24)C5	289	0.000000000	3.803314497 Hartree
146	RY*(25)C5	290	0.000000784	3.760442368 Hartree
147	RY*(1)H6	291	0.000650018	0.690766713 Hartree
148	RY*(2)H6	292	0.000193596	1.846184938 Hartree
149	RY*(3)H6	293	0.000138826	3.007778313 Hartree
150	RY*(4)H6	294	0.000054404	2.022458960 Hartree
151	RY*(5)H6	295	0.000041380	3.260860995 Hartree
152	RY*(6)H6	296	0.000042225	3.869153034 Hartree
153	RY*(7)H6	297	0.000015175	4.440130795 Hartree
154	RY*(8)H6	298	0.000001046	3.793507609 Hartree
155	RY*(9)H6	299	0.000000916	4.028909957 Hartree
156	RY*(10)H6	300	0.000006193	2.586165158 Hartree
157	RY*(11)H6	301	0.000000313	3.481609493 Hartree
158	RY*(12)H6	302	0.000000586	4.264340249 Hartree
159	RY*(13)H6	303	0.000000383	3.896141925 Hartree
160	RY*(1)H7	304	0.001242724	0.713474661 Hartree
161	RY*(2)H7	305	0.000176604	1.921134169 Hartree
162	RY*(3)H7	306	0.000126802	3.316331143 Hartree
163	RY*(4)H7	307	0.000061298	3.804988526 Hartree
164	RY*(5)H7	308	0.000069672	2.028631920 Hartree
165	RY*(6)H7	309	0.000022401	3.531515854 Hartree
166	RY*(7)H7	310	0.000001177	4.069461946 Hartree
167	RY*(8)H7	311	0.000009980	3.051043791 Hartree
168	RY*(9)H7	312	0.000001435	4.029343033 Hartree
169	RY*(10)H7	313	0.000001043	3.544071247 Hartree
170	RY*(11)H7	314	0.000002288	3.411713016 Hartree
171	RY*(12)H7	315	0.000000353	3.955945596 Hartree
172	RY*(13)H7	316	0.000000579	3.953230086 Hartree
173	RY*(1)H8	317	0.001242724	0.713474661 Hartree
174	RY*(2)H8	318	0.000176604	1.921134169 Hartree
175	RY*(3)H8	319	0.000126802	3.316331143 Hartree
176	RY*(4)H8	320	0.000061298	3.804988526 Hartree
177	RY*(5)H8	321	0.000069672	2.028631920 Hartree
178	RY*(6)H8	322	0.000022401	3.531515857 Hartree
179	RY*(7)H8	323	0.000001177	4.069461945 Hartree
180	RY*(8)H8	324	0.000009980	3.051043789 Hartree
181	RY*(9)H8	325	0.000001435	4.029343033 Hartree
182	RY*(10)H8	326	0.000001043	3.544071246 Hartree
183	RY*(11)H8	327	0.000002288	3.411713016 Hartree
184	RY*(12)H8	328	0.000000353	3.955945597 Hartree
185	RY*(13)H8	329	0.000000579	3.953230086 Hartree
186	RY*(1)H9	330	0.002342851	0.753498246 Hartree
187	RY*(2)H9	331	0.000367955	2.056951051 Hartree
188	RY*(3)H9	332	0.000200454	1.936783962 Hartree
189	RY*(4)H9	333	0.000094811	2.684348096 Hartree
190	RY*(5)H9	334	0.000050497	4.124797000 Hartree
191	RY*(6)H9	335	0.000057418	3.785880086 Hartree
192	RY*(7)H9	336	0.000031045	3.653817398 Hartree
193	RY*(8)H9	337	0.000005437	3.809199024 Hartree
194	RY*(9)H9	338	0.000002948	3.881207187 Hartree
195	RY*(10)H9	339	0.000011404	3.494323138 Hartree
196	RY*(11)H9	340	0.000003262	3.421325149 Hartree
197	RY*(12)H9	341	0.000001370	4.362423686 Hartree
198	RY*(13)H9	342	0.000004403	3.940742749 Hartree
199	RY*(1)H10	343	0.002342851	0.753498246 Hartree
200	RY*(2)H10	344	0.000367955	2.056951051 Hartree
201	RY*(3)H10	345	0.000200454	1.936783963 Hartree
202	RY*(4)H10	346	0.000094811	2.684348096 Hartree
203	RY*(5)H10	347	0.000050497	4.124797000 Hartree
204	RY*(6)H10	348	0.000057418	3.785880087 Hartree
205	RY*(7)H10	349	0.000031045	3.653817402 Hartree
206	RY*(8)H10	350	0.000005437	3.809199023 Hartree
207	RY*(9)H10	351	0.000002948	3.881207186 Hartree
208	RY*(10)H10	352	0.000011404	3.494323136 Hartree
209	RY*(11)H10	353	0.000003262	3.421325148 Hartree
210	RY*(12)H10	354	0.000001370	4.362423686 Hartree
211	RY*(13)H10	355	0.000004403	3.940742749 Hartree
212	RY*(1)H11	356	0.002342851	0.753498246 Hartree
213	RY*(2)H11	357	0.000367955	2.056951052 Hartree
214	RY*(3)H11	358	0.000200454	1.936783962 Hartree
215	RY*(4)H11	359	0.000094811	2.684348097 Hartree
216	RY*(5)H11	360	0.000050497	4.124797008 Hartree
217	RY*(6)H11	361	0.000057418	3.785880088 Hartree
218	RY*(7)H11	362	0.000031045	3.653817398 Hartree
219	RY*(8)H11	363	0.000005437	3.809199023 Hartree
220	RY*(9)H11	364	0.000002948	3.881207186 Hartree
221	RY*(10)H11	365	0.000011404	3.494323131 Hartree
222	RY*(11)H11	366	0.000003262	3.421325146 Hartree
223	RY*(12)H11	367	0.000001370	4.362423686 Hartree
224	RY*(13)H11	368	0.000004403	3.940742750 Hartree
225	RY*(1)H12	369	0.002342851	0.753498246 Hartree
226	RY*(2)H12	370	0.000367955	2.056951052 Hartree
227	RY*(3)H12	371	0.000200454	1.936783962 Hartree
228	RY*(4)H12	372	0.000094811	2.684348097 Hartree
229	RY*(5)H12	373	0.000050497	4.124797005 Hartree
230	RY*(6)H12	374	0.000057418	3.785880088 Hartree
231	RY*(7)H12	375	0.000031045	3.653817401 Hartree
232	RY*(8)H12	376	0.000005437	3.809199022 Hartree
233	RY*(9)H12	377	0.000002948	3.881207187 Hartree
234	RY*(10)H12	378	0.000011404	3.494323132 Hartree
235	RY*(11)H12	379	0.000003262	3.421325147 Hartree
236	RY*(12)H12	380	0.000001370	4.362423686 Hartree
237	RY*(13)H12	381	0.000004403	3.940742749 Hartree
238	RY*(1)H13	382	0.001242724	0.713474661 Hartree
239	RY*(2)H13	383	0.000176604	1.921134169 Hartree
240	RY*(3)H13	384	0.000126802	3.316331143 Hartree
241	RY*(4)H13	385	0.000061298	3.804988525 Hartree
242	RY*(5)H13	386	0.000069672	2.028631920 Hartree
243	RY*(6)H13	387	0.000022401	3.531515851 Hartree
244	RY*(7)H13	388	0.000001177	4.069461946 Hartree
245	RY*(8)H13	389	0.000009980	3.051043793 Hartree
246	RY*(9)H13	390	0.000001435	4.029343033 Hartree
247	RY*(10)H13	391	0.000001043	3.544071247 Hartree
248	RY*(11)H13	392	0.000002288	3.411713016 Hartree
249	RY*(12)H13	393	0.000000353	3.955945597 Hartree
250	RY*(13)H13	394	0.000000579	3.953230087 Hartree
251	RY*(1)H14	395	0.000650018	0.690766713 Hartree
252	RY*(2)H14	396	0.000193596	1.846184939 Hartree
253	RY*(3)H14	397	0.000138826	3.007778313 Hartree
254	RY*(4)H14	398	0.000054404	2.022458960 Hartree
255	RY*(5)H14	399	0.000041380	3.260860995 Hartree
256	RY*(6)H14	400	0.000042225	3.869153036 Hartree
257	RY*(7)H14	401	0.000015175	4.440130796 Hartree
258	RY*(8)H14	402	0.000001046	3.793507614 Hartree
259	RY*(9)H14	403	0.000000916	4.028909957 Hartree
260	RY*(10)H14	404	0.000006193	2.586165158 Hartree
261	RY*(11)H14	405	0.000000313	3.481609494 Hartree
262	RY*(12)H14	406	0.000000586	4.264340237 Hartree
263	RY*(13)H14	407	0.000000383	3.896141928 Hartree
264	RY*(1)H15	408	0.001242724	0.713474661 Hartree
265	RY*(2)H15	409	0.000176604	1.921134169 Hartree
266	RY*(3)H15	410	0.000126802	3.316331143 Hartree
267	RY*(4)H15	411	0.000061298	3.804988525 Hartree
268	RY*(5)H15	412	0.000069672	2.028631920 Hartree
269	RY*(6)H15	413	0.000022401	3.531515853 Hartree
270	RY*(7)H15	414	0.000001177	4.069461946 Hartree
271	RY*(8)H15	415	0.000009980	3.051043792 Hartree
272	RY*(9)H15	416	0.000001435	4.029343033 Hartree
273	RY*(10)H15	417	0.000001043	3.544071246 Hartree
274	RY*(11)H15	418	0.000002288	3.411713016 Hartree
275	RY*(12)H15	419	0.000000353	3.955945597 Hartree
276	RY*(13)H15	420	0.000000579	3.953230087 Hartree
277	BD*(1)C1-C2		0.008622179	0.426670123 Hartree
278	BD*(1)C1-H13		0.008356640	0.458243042 Hartree
279	BD*(1)C1-H14		0.003636798	0.455648501 Hartree
280	BD*(1)C1-H15		0.008356640	0.458243042 Hartree
281	BD*(1)C2-O3		0.020453922	0.391263315 Hartree
282	BD*(1)C2-H11		0.031079171	0.431372619 Hartree
283	BD*(1)C2-H12		0.031079171	0.431372619 Hartree
284	BD*(1)O3-C4		0.020453922	0.391263315 Hartree
285	BD*(1)C4-C5		0.008622179	0.426670123 Hartree
286	BD*(1)C4-H9		0.031079171	0.431372619 Hartree
287	BD*(1)C4-H10		0.031079171	0.431372619 Hartree
288	BD*(1)C5-H6		0.003636798	0.455648501 Hartree
289	BD*(1)C5-H7		0.008356640	0.458243042 Hartree
290	BD*(1)C5-H8		0.008356640	0.458243042 Hartree

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ONE OF THE BENEFITS OF A COLLEGE EDUCATION IS TO SHOW THE BOY ITS LITTLE AVAIL EMERSON IN 'CULTURE'

WebMO Job Summary

96903: 2. Diethyl Ether (C4H10O), 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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