WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₁₁H₁₄O
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-502.770177183 Hartree
Dipole Moment	1.0896 Debye
Server	default (2770166)
CPU time	250.3 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	1.5898899	0.05303301860
b	0.6635590	0.02213394574
c	0.4949689	0.01651038533

Molecular Orbitals

Display Range		- / 208
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.15528 Hartree
2	-	2	-10.24184 Hartree
3	-	2	-10.21856 Hartree
4	-	2	-10.19686 Hartree
5	-	2	-10.19323 Hartree
6	-	2	-10.18139 Hartree
7	-	2	-10.17856 Hartree
8	-	2	-10.17714 Hartree
9	-	2	-10.17702 Hartree
10	-	2	-10.16917 Hartree
11	-	2	-10.16791 Hartree
12	-	2	-10.16763 Hartree
13	-	2	-1.05097 Hartree
14	-	2	-0.87382 Hartree
15	-	2	-0.78998 Hartree
16	-	2	-0.78278 Hartree
17	-	2	-0.75184 Hartree
18	-	2	-0.69700 Hartree
19	-	2	-0.67274 Hartree
20	-	2	-0.66715 Hartree
21	-	2	-0.58527 Hartree
22	-	2	-0.57779 Hartree
23	-	2	-0.56109 Hartree
24	-	2	-0.51752 Hartree
25	-	2	-0.49561 Hartree
26	-	2	-0.47108 Hartree
27	-	2	-0.46704 Hartree
28	-	2	-0.45533 Hartree
29	-	2	-0.41942 Hartree
30	-	2	-0.41494 Hartree
31	-	2	-0.40481 Hartree
32	-	2	-0.39853 Hartree
33	-	2	-0.39387 Hartree
34	-	2	-0.38845 Hartree
35	-	2	-0.38356 Hartree
36	-	2	-0.36256 Hartree
37	-	2	-0.35206 Hartree
38	-	2	-0.34801 Hartree
39	-	2	-0.33226 Hartree
40	-	2	-0.32460 Hartree
41	-	2	-0.27054 Hartree
42	-	2	-0.26595 Hartree
43	-	2	-0.23789 Hartree
44	-	2	-0.23441 Hartree
45	-	0	0.00262 Hartree
46	-	0	0.01780 Hartree
47	-	0	0.02155 Hartree
48	-	0	0.08855 Hartree
49	-	0	0.09777 Hartree
50	-	0	0.10647 Hartree
51	-	0	0.12257 Hartree
52	-	0	0.13486 Hartree
53	-	0	0.14222 Hartree
54	-	0	0.15614 Hartree
55	-	0	0.16491 Hartree
56	-	0	0.17004 Hartree
57	-	0	0.17378 Hartree
58	-	0	0.17884 Hartree
59	-	0	0.18103 Hartree
60	-	0	0.18962 Hartree
61	-	0	0.20446 Hartree
62	-	0	0.21618 Hartree
63	-	0	0.23788 Hartree
64	-	0	0.24146 Hartree
65	-	0	0.26699 Hartree
66	-	0	0.28953 Hartree
67	-	0	0.29845 Hartree
68	-	0	0.35720 Hartree
69	-	0	0.36110 Hartree
70	-	0	0.36898 Hartree
71	-	0	0.38851 Hartree
72	-	0	0.40482 Hartree
73	-	0	0.48888 Hartree
74	-	0	0.50067 Hartree
75	-	0	0.51708 Hartree
76	-	0	0.52457 Hartree
77	-	0	0.53334 Hartree
78	-	0	0.54038 Hartree
79	-	0	0.55248 Hartree
80	-	0	0.56382 Hartree
81	-	0	0.56923 Hartree
82	-	0	0.57773 Hartree
83	-	0	0.59393 Hartree
84	-	0	0.60148 Hartree
85	-	0	0.60646 Hartree
86	-	0	0.62784 Hartree
87	-	0	0.63169 Hartree
88	-	0	0.64316 Hartree
89	-	0	0.64791 Hartree
90	-	0	0.66015 Hartree
91	-	0	0.66942 Hartree
92	-	0	0.67553 Hartree
93	-	0	0.68548 Hartree
94	-	0	0.70856 Hartree
95	-	0	0.72202 Hartree
96	-	0	0.74581 Hartree
97	-	0	0.75821 Hartree
98	-	0	0.76399 Hartree
99	-	0	0.79038 Hartree
100	-	0	0.79618 Hartree
101	-	0	0.82626 Hartree
102	-	0	0.82766 Hartree
103	-	0	0.84069 Hartree
104	-	0	0.85638 Hartree
105	-	0	0.86351 Hartree
106	-	0	0.86720 Hartree
107	-	0	0.88057 Hartree
108	-	0	0.89044 Hartree
109	-	0	0.90030 Hartree
110	-	0	0.90945 Hartree
111	-	0	0.92624 Hartree
112	-	0	0.93160 Hartree
113	-	0	0.94073 Hartree
114	-	0	0.95712 Hartree
115	-	0	0.97579 Hartree
116	-	0	0.99043 Hartree
117	-	0	1.00270 Hartree
118	-	0	1.01745 Hartree
119	-	0	1.03862 Hartree
120	-	0	1.07317 Hartree
121	-	0	1.10678 Hartree
122	-	0	1.13206 Hartree
123	-	0	1.14402 Hartree
124	-	0	1.14823 Hartree
125	-	0	1.19014 Hartree
126	-	0	1.23169 Hartree
127	-	0	1.23717 Hartree
128	-	0	1.26322 Hartree
129	-	0	1.31326 Hartree
130	-	0	1.33737 Hartree
131	-	0	1.35373 Hartree
132	-	0	1.37582 Hartree
133	-	0	1.41046 Hartree
134	-	0	1.43411 Hartree
135	-	0	1.43967 Hartree
136	-	0	1.44987 Hartree
137	-	0	1.46618 Hartree
138	-	0	1.49007 Hartree
139	-	0	1.52055 Hartree
140	-	0	1.57184 Hartree
141	-	0	1.57752 Hartree
142	-	0	1.61344 Hartree
143	-	0	1.67811 Hartree
144	-	0	1.73738 Hartree
145	-	0	1.76487 Hartree
146	-	0	1.81275 Hartree
147	-	0	1.82589 Hartree
148	-	0	1.85519 Hartree
149	-	0	1.86574 Hartree
150	-	0	1.87269 Hartree
151	-	0	1.87824 Hartree
152	-	0	1.92023 Hartree
153	-	0	1.93591 Hartree
154	-	0	1.93988 Hartree
155	-	0	1.95187 Hartree
156	-	0	1.97142 Hartree
157	-	0	1.98220 Hartree
158	-	0	1.99574 Hartree
159	-	0	2.03128 Hartree
160	-	0	2.07013 Hartree
161	-	0	2.12117 Hartree
162	-	0	2.13346 Hartree
163	-	0	2.15983 Hartree
164	-	0	2.17118 Hartree
165	-	0	2.17932 Hartree
166	-	0	2.21040 Hartree
167	-	0	2.22265 Hartree
168	-	0	2.24957 Hartree
169	-	0	2.27811 Hartree
170	-	0	2.28005 Hartree
171	-	0	2.30564 Hartree
172	-	0	2.32285 Hartree
173	-	0	2.34341 Hartree
174	-	0	2.35994 Hartree
175	-	0	2.36851 Hartree
176	-	0	2.38263 Hartree
177	-	0	2.39930 Hartree
178	-	0	2.42181 Hartree
179	-	0	2.43406 Hartree
180	-	0	2.47783 Hartree
181	-	0	2.52736 Hartree
182	-	0	2.63422 Hartree
183	-	0	2.64071 Hartree
184	-	0	2.67740 Hartree
185	-	0	2.75256 Hartree
186	-	0	2.77205 Hartree
187	-	0	2.78386 Hartree
188	-	0	2.83378 Hartree
189	-	0	2.88228 Hartree
190	-	0	2.88736 Hartree
191	-	0	2.91233 Hartree
192	-	0	2.93325 Hartree
193	-	0	2.96038 Hartree
194	-	0	3.15054 Hartree
195	-	0	3.25076 Hartree
196	-	0	3.58119 Hartree
197	-	0	4.07994 Hartree
198	-	0	4.12326 Hartree
199	-	0	4.14448 Hartree
200	-	0	4.14770 Hartree
201	-	0	4.20070 Hartree
202	-	0	4.23964 Hartree
203	-	0	4.26740 Hartree
204	-	0	4.40021 Hartree
205	-	0	4.43697 Hartree
206	-	0	4.45391 Hartree
207	-	0	4.56453 Hartree
208	-	0	4.85682 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.69285
2	C	-0.06342
3	C	-0.22916
4	C	-0.22581
5	C	-0.22955
6	C	-0.06036
7	C	0.30005
8	O	-0.56094
9	C	-0.12806
10	C	-0.24027
11	C	-0.41097
12	H	0.22416
13	H	0.21427
14	H	0.22997
15	H	0.20861
16	H	0.20978
17	C	-0.68357
18	H	0.23318
19	H	0.24146
20	H	0.24598
21	H	0.23021
22	H	0.23220
23	H	0.22947
24	H	0.23772
25	H	0.24067
26	H	0.24723

Natural Atomic Orbitals

Display Range		- / 208
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999418470	-10.052899864 Hartree
2	C1 Val(2S)	1.103116304	-0.254624272 Hartree
3	C1 Ryd(3S)	0.000283716	1.311730754 Hartree
4	C1 Ryd(4S)	0.000010516	4.229465359 Hartree
5	C1 Val(2p)	1.243993418	-0.086999545 Hartree
6	C1 Ryd(3p)	0.002592888	0.718478883 Hartree
7	C1 Val(2p)	1.094976521	-0.066328264 Hartree
8	C1 Ryd(3p)	0.001524886	0.563232636 Hartree
9	C1 Val(2p)	1.243085747	-0.084654601 Hartree
10	C1 Ryd(3p)	0.000555600	0.675120353 Hartree
11	C1 Ryd(3d)	0.000675914	2.175483804 Hartree
12	C1 Ryd(3d)	0.000867632	2.130482434 Hartree
13	C1 Ryd(3d)	0.000608043	1.960023061 Hartree
14	C1 Ryd(3d)	0.000564326	2.173830031 Hartree
15	C1 Ryd(3d)	0.000574626	2.050504368 Hartree
16	C2 Cor(1S)	1.998815595	-10.011468145 Hartree
17	C2 Val(2S)	0.861500681	-0.093252742 Hartree
18	C2 Ryd(3S)	0.000835999	1.090708679 Hartree
19	C2 Ryd(4S)	0.000104767	4.175230698 Hartree
20	C2 Val(2p)	1.101651779	-0.028933827 Hartree
21	C2 Ryd(3p)	0.004658640	0.979303815 Hartree
22	C2 Val(2p)	1.076970759	-0.034701681 Hartree
23	C2 Ryd(3p)	0.004389818	1.248663298 Hartree
24	C2 Val(2p)	1.009687888	-0.077458622 Hartree
25	C2 Ryd(3p)	0.001746748	0.739685998 Hartree
26	C2 Ryd(3d)	0.000801097	2.485232322 Hartree
27	C2 Ryd(3d)	0.000560260	2.129861359 Hartree
28	C2 Ryd(3d)	0.000702131	1.990589858 Hartree
29	C2 Ryd(3d)	0.000594679	2.527177012 Hartree
30	C2 Ryd(3d)	0.000398204	2.313069690 Hartree
31	C3 Cor(1S)	1.998870031	-10.002927950 Hartree
32	C3 Val(2S)	0.920038342	-0.109356669 Hartree
33	C3 Ryd(3S)	0.000846451	1.420295192 Hartree
34	C3 Ryd(4S)	0.000071051	3.820616039 Hartree
35	C3 Val(2p)	1.118952017	-0.028133985 Hartree
36	C3 Ryd(3p)	0.004327544	0.896108291 Hartree
37	C3 Val(2p)	1.154634563	-0.033436012 Hartree
38	C3 Ryd(3p)	0.005050182	1.040189681 Hartree
39	C3 Val(2p)	1.022435495	-0.080932298 Hartree
40	C3 Ryd(3p)	0.001020529	0.655589539 Hartree
41	C3 Ryd(3d)	0.000802142	2.434188678 Hartree
42	C3 Ryd(3d)	0.000486257	2.088399844 Hartree
43	C3 Ryd(3d)	0.000512888	1.955685416 Hartree
44	C3 Ryd(3d)	0.000678179	2.437261907 Hartree
45	C3 Ryd(3d)	0.000439257	2.274191485 Hartree
46	C4 Cor(1S)	1.998909725	-10.005547581 Hartree
47	C4 Val(2S)	0.927101270	-0.116128871 Hartree
48	C4 Ryd(3S)	0.000820266	1.486781958 Hartree
49	C4 Ryd(4S)	0.000033631	3.761736966 Hartree
50	C4 Val(2p)	1.182652747	-0.046748373 Hartree
51	C4 Ryd(3p)	0.005421265	1.117656134 Hartree
52	C4 Val(2p)	1.082346669	-0.010666555 Hartree
53	C4 Ryd(3p)	0.005676277	0.715482105 Hartree
54	C4 Val(2p)	1.018782772	-0.080874202 Hartree
55	C4 Ryd(3p)	0.001103787	0.672537188 Hartree
56	C4 Ryd(3d)	0.000697212	2.429108398 Hartree
57	C4 Ryd(3d)	0.000511136	1.980323184 Hartree
58	C4 Ryd(3d)	0.000604335	2.046326415 Hartree
59	C4 Ryd(3d)	0.000744770	2.421797251 Hartree
60	C4 Ryd(3d)	0.000405584	2.243518776 Hartree
61	C5 Cor(1S)	1.998864854	-10.002951863 Hartree
62	C5 Val(2S)	0.920446489	-0.109527460 Hartree
63	C5 Ryd(3S)	0.000822622	1.435298264 Hartree
64	C5 Ryd(4S)	0.000067642	3.805426954 Hartree
65	C5 Val(2p)	1.082771249	-0.018775548 Hartree
66	C5 Ryd(3p)	0.004025868	0.784493392 Hartree
67	C5 Val(2p)	1.190030913	-0.043052398 Hartree
68	C5 Ryd(3p)	0.005281909	1.153684780 Hartree
69	C5 Val(2p)	1.023274643	-0.080060692 Hartree
70	C5 Ryd(3p)	0.001032136	0.646711251 Hartree
71	C5 Ryd(3d)	0.000740215	2.450013400 Hartree
72	C5 Ryd(3d)	0.000513146	2.152625748 Hartree
73	C5 Ryd(3d)	0.000480407	1.912303765 Hartree
74	C5 Ryd(3d)	0.000749616	2.408114774 Hartree
75	C5 Ryd(3d)	0.000444516	2.266844072 Hartree
76	C6 Cor(1S)	1.998818646	-10.012085527 Hartree
77	C6 Val(2S)	0.862388292	-0.093578790 Hartree
78	C6 Ryd(3S)	0.000884745	1.098283898 Hartree
79	C6 Ryd(4S)	0.000102159	4.169031365 Hartree
80	C6 Val(2p)	1.091350397	-0.031491168 Hartree
81	C6 Ryd(3p)	0.004813598	1.053383606 Hartree
82	C6 Val(2p)	1.086172334	-0.030960661 Hartree
83	C6 Ryd(3p)	0.004435353	1.181040022 Hartree
84	C6 Val(2p)	1.006599515	-0.076046346 Hartree
85	C6 Ryd(3p)	0.001723556	0.740107574 Hartree
86	C6 Ryd(3d)	0.000608261	2.496242128 Hartree
87	C6 Ryd(3d)	0.000550148	2.121472189 Hartree
88	C6 Ryd(3d)	0.000671199	2.012105814 Hartree
89	C6 Ryd(3d)	0.000807182	2.501904367 Hartree
90	C6 Ryd(3d)	0.000433798	2.311770424 Hartree
91	C7 Cor(1S)	1.998367593	-10.063683516 Hartree
92	C7 Val(2S)	0.792299098	-0.066465624 Hartree
93	C7 Ryd(3S)	0.001093530	1.427392159 Hartree
94	C7 Ryd(4S)	0.000140882	3.823761593 Hartree
95	C7 Val(2p)	0.806116623	-0.006145197 Hartree
96	C7 Ryd(3p)	0.006624453	1.170352637 Hartree
97	C7 Val(2p)	1.081837033	-0.013114627 Hartree
98	C7 Ryd(3p)	0.004273950	1.023746810 Hartree
99	C7 Val(2p)	0.999444747	-0.086916425 Hartree
100	C7 Ryd(3p)	0.003716075	0.730148159 Hartree
101	C7 Ryd(3d)	0.001668147	2.550235255 Hartree
102	C7 Ryd(3d)	0.001557356	2.149177909 Hartree
103	C7 Ryd(3d)	0.000728256	2.018202217 Hartree
104	C7 Ryd(3d)	0.001584622	2.509813275 Hartree
105	C7 Ryd(3d)	0.000501488	2.404513708 Hartree
106	O8 Cor(1S)	1.999738530	-18.941586146 Hartree
107	O8 Val(2S)	1.592028085	-0.842731171 Hartree
108	O8 Ryd(3S)	0.000929056	2.204407714 Hartree
109	O8 Ryd(4S)	0.000122874	3.486439387 Hartree
110	O8 Val(2p)	1.414617836	-0.273931228 Hartree
111	O8 Ryd(3p)	0.001280625	1.395059217 Hartree
112	O8 Val(2p)	1.890868144	-0.287378060 Hartree
113	O8 Ryd(3p)	0.003171357	1.244000917 Hartree
114	O8 Val(2p)	1.651377051	-0.300487487 Hartree
115	O8 Ryd(3p)	0.001166305	1.176000115 Hartree
116	O8 Ryd(3d)	0.000364326	2.301361122 Hartree
117	O8 Ryd(3d)	0.001478005	2.462082473 Hartree
118	O8 Ryd(3d)	0.001398535	2.051217802 Hartree
119	O8 Ryd(3d)	0.000641323	2.542400579 Hartree
120	O8 Ryd(3d)	0.001757876	2.186447837 Hartree
121	C9 Cor(1S)	1.999203528	-10.123013317 Hartree
122	C9 Val(2S)	1.029055547	-0.247828271 Hartree
123	C9 Ryd(3S)	0.002647881	1.275180362 Hartree
124	C9 Ryd(4S)	0.000039685	4.250419387 Hartree
125	C9 Val(2p)	0.942811744	-0.072614906 Hartree
126	C9 Ryd(3p)	0.001185850	0.703995240 Hartree
127	C9 Val(2p)	1.206289540	-0.096590146 Hartree
128	C9 Ryd(3p)	0.003586095	0.814613839 Hartree
129	C9 Val(2p)	0.932657016	-0.071821140 Hartree
130	C9 Ryd(3p)	0.003432424	0.647650433 Hartree
131	C9 Ryd(3d)	0.000875113	1.969247689 Hartree
132	C9 Ryd(3d)	0.001673925	2.164965388 Hartree
133	C9 Ryd(3d)	0.001785266	2.141932587 Hartree
134	C9 Ryd(3d)	0.001509377	2.269437114 Hartree
135	C9 Ryd(3d)	0.001309353	2.116880131 Hartree
136	C10 Cor(1S)	1.999083604	-10.056587311 Hartree
137	C10 Val(2S)	0.991419235	-0.203874718 Hartree
138	C10 Ryd(3S)	0.001394653	1.005143691 Hartree
139	C10 Ryd(4S)	0.000034264	4.165947845 Hartree
140	C10 Val(2p)	1.053265810	-0.050195468 Hartree
141	C10 Ryd(3p)	0.004664543	0.749910739 Hartree
142	C10 Val(2p)	1.122100343	-0.070227505 Hartree
143	C10 Ryd(3p)	0.003620406	0.773924083 Hartree
144	C10 Val(2p)	1.058971992	-0.086715226 Hartree
145	C10 Ryd(3p)	0.002806292	0.752819318 Hartree
146	C10 Ryd(3d)	0.000568663	2.269923873 Hartree
147	C10 Ryd(3d)	0.000558078	2.069723561 Hartree
148	C10 Ryd(3d)	0.000724232	2.130639822 Hartree
149	C10 Ryd(3d)	0.000713785	2.211111803 Hartree
150	C10 Ryd(3d)	0.000347132	1.993063546 Hartree
151	C11 Cor(1S)	1.999098046	-10.056675709 Hartree
152	C11 Val(2S)	1.068028522	-0.228784332 Hartree
153	C11 Ryd(3S)	0.000754897	1.098298480 Hartree
154	C11 Ryd(4S)	0.000011864	3.942099871 Hartree
155	C11 Val(2p)	1.175665259	-0.056865604 Hartree
156	C11 Ryd(3p)	0.003346992	0.799642703 Hartree
157	C11 Val(2p)	1.096495497	-0.066729845 Hartree
158	C11 Ryd(3p)	0.002594196	0.609244271 Hartree
159	C11 Val(2p)	1.060349895	-0.093539576 Hartree
160	C11 Ryd(3p)	0.001751721	0.665016623 Hartree
161	C11 Ryd(3d)	0.000446275	2.170797731 Hartree
162	C11 Ryd(3d)	0.000550862	1.946458490 Hartree
163	C11 Ryd(3d)	0.000691443	2.123543514 Hartree
164	C11 Ryd(3d)	0.000883207	2.137588014 Hartree
165	C11 Ryd(3d)	0.000304904	1.906388531 Hartree
166	H12 Val(1S)	0.775172428	0.074978191 Hartree
167	H12 Ryd(2S)	0.000667678	0.605701405 Hartree
168	H13 Val(1S)	0.784802055	0.067445853 Hartree
169	H13 Ryd(2S)	0.000931187	0.641140389 Hartree
170	H14 Val(1S)	0.768821945	0.079154425 Hartree
171	H14 Ryd(2S)	0.001210807	0.598069975 Hartree
172	H15 Val(1S)	0.789310616	0.053851775 Hartree
173	H15 Ryd(2S)	0.002083746	0.696069789 Hartree
174	H16 Val(1S)	0.787998386	0.058955180 Hartree
175	H16 Ryd(2S)	0.002217115	0.727056688 Hartree
176	C17 Cor(1S)	1.999418898	-10.050343835 Hartree
177	C17 Val(2S)	1.102967498	-0.250604947 Hartree
178	C17 Ryd(3S)	0.000318076	1.315658850 Hartree
179	C17 Ryd(4S)	0.000011442	4.245349545 Hartree
180	C17 Val(2p)	1.194918586	-0.073690751 Hartree
181	C17 Ryd(3p)	0.002045985	0.644274954 Hartree
182	C17 Val(2p)	1.138365205	-0.067756070 Hartree
183	C17 Ryd(3p)	0.002164575	0.614996788 Hartree
184	C17 Val(2p)	1.239473523	-0.081713753 Hartree
185	C17 Ryd(3p)	0.000597805	0.650970492 Hartree
186	C17 Ryd(3d)	0.000617860	2.150598431 Hartree
187	C17 Ryd(3d)	0.000359279	1.962269579 Hartree
188	C17 Ryd(3d)	0.000556873	1.973769892 Hartree
189	C17 Ryd(3d)	0.000780744	2.214657659 Hartree
190	C17 Ryd(3d)	0.000974590	2.188923773 Hartree
191	H18 Val(1S)	0.766010809	0.077515445 Hartree
192	H18 Ryd(2S)	0.000805040	0.674263015 Hartree
193	H19 Val(1S)	0.757186968	0.086331791 Hartree
194	H19 Ryd(2S)	0.001350879	0.742738033 Hartree
195	H20 Val(1S)	0.753021612	0.082651333 Hartree
196	H20 Ryd(2S)	0.000995990	0.666327079 Hartree
197	H21 Val(1S)	0.768635616	0.085270195 Hartree
198	H21 Ryd(2S)	0.001156719	0.602929617 Hartree
199	H22 Val(1S)	0.766817382	0.085783236 Hartree
200	H22 Ryd(2S)	0.000979714	0.584665169 Hartree
201	H23 Val(1S)	0.769344904	0.085297347 Hartree
202	H23 Ryd(2S)	0.001184873	0.599950843 Hartree
203	H24 Val(1S)	0.761364119	0.071051282 Hartree
204	H24 Ryd(2S)	0.000912896	0.694899624 Hartree
205	H25 Val(1S)	0.758542642	0.078653231 Hartree
206	H25 Ryd(2S)	0.000783737	0.669742097 Hartree
207	H26 Val(1S)	0.751299810	0.086305140 Hartree
208	H26 Ryd(2S)	0.001467211	0.693590194 Hartree

Natural Hybrid Orbitals

Display Range		- / 208
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(28.73%)p2.48(71.23%)d0.00(0.05%)	0.979477281	-0.079185708 Hartree
2	BD(1)C2(C1) 2s(29.12%)p2.43(70.85%)d0.00(0.02%)	1.017466924	-0.089775552 Hartree
3	BD(1)C1(H24) 1s(23.36%)p3.28(76.57%)d0.00(0.06%)	1.227900231	-0.133136566 Hartree
4	BD(1)H24(C1) 24s(100.00%)	0.761362873	0.071782429 Hartree
5	BD(1)C1(H25) 1s(23.78%)p3.20(76.16%)d0.00(0.06%)	1.235624335	-0.131115166 Hartree
6	BD(1)H25(C1) 25s(100.00%)	0.758542362	0.078995816 Hartree
7	BD(1)C1(H26) 1s(24.11%)p3.14(75.83%)d0.00(0.06%)	1.245905042	-0.133368527 Hartree
8	BD(1)H26(C1) 26s(100.00%)	0.751297383	0.087328228 Hartree
9	BD(1)C2(C3) 2s(35.65%)p1.80(64.31%)d0.00(0.04%)	1.013696337	-0.022740834 Hartree
10	BD(1)C3(C2) 3s(36.20%)p1.76(63.76%)d0.00(0.04%)	0.977615253	-0.004901024 Hartree
11	BD(1)C2(C7) 2s(35.16%)p1.84(64.80%)d0.00(0.04%)	1.017607304	-0.033136737 Hartree
12	BD(1)C7(C2) 7s(37.76%)p1.65(62.20%)d0.00(0.04%)	0.990246355	-0.016025757 Hartree
13	BD(2)C2(C7) 2s(0.03%)p99.99(99.92%)d1.79(0.05%)	1.003024800	-0.080152707 Hartree
14	BD(2)C7(C2) 7s(0.03%)p99.99(99.93%)d1.53(0.04%)	1.023258415	-0.095285065 Hartree
15	BD(1)C3(C4) 3s(36.24%)p1.76(63.72%)d0.00(0.04%)	1.000242267	-0.014078476 Hartree
16	BD(1)C4(C3) 4s(35.97%)p1.78(63.99%)d0.00(0.04%)	0.992763386	-0.009078680 Hartree
17	BD(2)C3(C4) 3s(0.00%)p1.00(99.94%)d0.00(0.05%)	1.016409880	-0.085597673 Hartree
18	BD(2)C4(C3) 4s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.001289135	-0.084170440 Hartree
19	BD(1)C3(H23) 3s(27.54%)p2.63(72.42%)d0.00(0.04%)	1.226173795	-0.126681462 Hartree
20	BD(1)H23(C3) 23s(100.00%)	0.769340763	0.086503248 Hartree
21	BD(1)C4(C5) 4s(36.08%)p1.77(63.88%)d0.00(0.04%)	0.993289716	-0.008771615 Hartree
22	BD(1)C5(C4) 5s(36.22%)p1.76(63.75%)d0.00(0.04%)	0.999817150	-0.013157641 Hartree
23	BD(1)C4(H22) 4s(27.93%)p2.58(72.02%)d0.00(0.04%)	1.229094636	-0.130367322 Hartree
24	BD(1)H22(C4) 22s(100.00%)	0.766815155	0.086668783 Hartree
25	BD(1)C5(C6) 5s(36.20%)p1.76(63.76%)d0.00(0.04%)	0.977748396	-0.005062211 Hartree
26	BD(1)C6(C5) 6s(35.67%)p1.80(64.29%)d0.00(0.04%)	1.013360518	-0.022366345 Hartree
27	BD(2)C5(C6) 5s(0.01%)p1.00(99.94%)d0.00(0.05%)	1.016546515	-0.085202327 Hartree
28	BD(2)C6(C5) 6s(0.01%)p1.00(99.94%)d0.00(0.05%)	1.000310884	-0.079614969 Hartree
29	BD(1)C5(H21) 5s(27.56%)p2.63(72.40%)d0.00(0.04%)	1.226856946	-0.127189970 Hartree
30	BD(1)H21(C5) 21s(100.00%)	0.768631520	0.086469514 Hartree
31	BD(1)C6(C7) 6s(35.10%)p1.85(64.86%)d0.00(0.04%)	1.014384329	-0.032772758 Hartree
32	BD(1)C7(C6) 7s(37.84%)p1.64(62.13%)d0.00(0.03%)	0.990797018	-0.016748243 Hartree
33	BD(1)C6(C17) 6s(29.19%)p2.43(70.79%)d0.00(0.02%)	1.020480568	-0.089030302 Hartree
34	BD(1)C17(C6) 17s(28.72%)p2.48(71.23%)d0.00(0.05%)	0.976391696	-0.075325470 Hartree
35	BD(1)C7(O8) 7s(24.22%)p3.12(75.59%)d0.01(0.19%)	0.679616205	-0.029199432 Hartree
36	BD(1)O8(C7) 8s(31.57%)p2.17(68.35%)d0.00(0.08%)	1.338471093	-0.438179783 Hartree
37	BD(1)O8(C9) 8s(26.84%)p2.72(73.09%)d0.00(0.07%)	1.346825839	-0.426065909 Hartree
38	BD(1)C9(O8) 9s(20.88%)p3.78(78.87%)d0.01(0.25%)	0.662243010	-0.057391212 Hartree
39	BD(1)C9(C10) 9s(29.22%)p2.42(70.72%)d0.00(0.05%)	1.006717486	-0.102281739 Hartree
40	BD(1)C10(C9) 10s(32.25%)p2.10(67.71%)d0.00(0.04%)	0.997068136	-0.098429771 Hartree
41	BD(1)C9(H15) 9s(25.31%)p2.95(74.62%)d0.00(0.07%)	1.223546454	-0.151540537 Hartree
42	BD(1)H15(C9) 15s(100.00%)	0.789285466	0.056941986 Hartree
43	BD(1)C9(H16) 9s(24.75%)p3.04(75.18%)d0.00(0.08%)	1.225053044	-0.147165368 Hartree
44	BD(1)H16(C9) 16s(100.00%)	0.787973955	0.062081459 Hartree
45	BD(1)C10(C11) 10s(38.39%)p1.60(61.57%)d0.00(0.04%)	1.012916719	-0.047837160 Hartree
46	BD(1)C11(C10) 11s(39.20%)p1.55(60.76%)d0.00(0.04%)	0.986950529	-0.028897329 Hartree
47	BD(2)C10(C11) 10s(0.31%)p99.99(99.63%)d0.22(0.07%)	0.993210544	-0.104574525 Hartree
48	BD(2)C11(C10) 11s(0.28%)p99.99(99.65%)d0.26(0.07%)	0.988263882	-0.114806235 Hartree
49	BD(1)C10(H14) 10s(29.07%)p2.44(70.87%)d0.00(0.06%)	1.228158327	-0.141794912 Hartree
50	BD(1)H14(C10) 14s(100.00%)	0.768816970	0.080535792 Hartree
51	BD(1)C11(H12) 11s(30.41%)p2.29(69.53%)d0.00(0.06%)	1.219160217	-0.139580288 Hartree
52	BD(1)H12(C11) 12s(100.00%)	0.775171297	0.075646386 Hartree
53	BD(1)C11(H13) 11s(30.11%)p2.32(69.83%)d0.00(0.06%)	1.212259166	-0.139949935 Hartree
54	BD(1)H13(C11) 13s(100.00%)	0.784798323	0.068644195 Hartree
55	BD(1)C17(H18) 17s(23.89%)p3.18(76.05%)d0.00(0.06%)	1.229748840	-0.127545860 Hartree
56	BD(1)H18(C17) 18s(100.00%)	0.766010603	0.077806653 Hartree
57	BD(1)C17(H19) 17s(24.12%)p3.14(75.82%)d0.00(0.06%)	1.237987656	-0.127461191 Hartree
58	BD(1)H19(C17) 19s(100.00%)	0.757185669	0.087082483 Hartree
59	BD(1)C17(H20) 17s(23.26%)p3.30(76.68%)d0.00(0.06%)	1.235092115	-0.127735643 Hartree
60	BD(1)H20(C17) 20s(100.00%)	0.753020084	0.083462215 Hartree
61	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999418959	-10.052647881 Hartree
62	CR(1)C2 s(100.00%)p0.00(0.00%)	1.998814132	-10.011933379 Hartree
63	CR(1)C3 s(100.00%)p0.00(0.00%)	1.998877174	-10.003304826 Hartree
64	CR(1)C4 s(100.00%)p0.00(0.00%)	1.998915565	-10.005931607 Hartree
65	CR(1)C5 s(100.00%)p0.00(0.00%)	1.998872154	-10.003338499 Hartree
66	CR(1)C6 s(100.00%)	1.998817457	-10.012529993 Hartree
67	CR(1)C7 s(100.00%)p0.00(0.00%)	1.998371403	-10.064165744 Hartree
68	CR(1)O8 s(100.00%)p0.00(0.00%)	1.999738523	-18.942013172 Hartree
69	CR(1)C9 s(100.00%)p0.00(0.00%)	1.999199975	-10.122955404 Hartree
70	CR(1)C10 s(100.00%)p0.00(0.00%)	1.999086617	-10.056875756 Hartree
71	CR(1)C11 s(100.00%)p0.00(0.00%)	1.999105696	-10.057026487 Hartree
72	CR(1)C17 s(100.00%)p0.00(0.00%)	1.999419369	-10.050090221 Hartree
73	LP(1)O8 s(34.29%)p1.91(65.64%)d0.00(0.07%)	1.946445694	-0.500407360 Hartree
74	LP(2)O8 s(7.28%)p12.72(92.64%)d0.01(0.07%)	1.922704452	-0.335085836 Hartree
75	RY*(1)C1 s(0.01%)p99.99(93.61%)d99.99(6.38%)	0.002831521	0.848572154 Hartree
76	RY*(2)C1 s(18.11%)p4.43(80.25%)d0.09(1.63%)	0.000811722	0.707274196 Hartree
77	RY*(3)C1 s(0.16%)p99.99(51.47%)d99.99(48.37%)	0.000689496	1.370984545 Hartree
78	RY*(4)C1 s(0.85%)p50.77(43.10%)d66.04(56.06%)	0.000076469	1.406938894 Hartree
79	RY*(5)C1 s(38.84%)p0.21(8.25%)d1.36(52.91%)	0.000059460	1.732950609 Hartree
80	RY*(6)C1 s(97.76%)p0.01(0.65%)d0.02(1.58%)	0.000006848	4.178555081 Hartree
81	RY*(7)C1 s(0.60%)p2.85(1.72%)d99.99(97.68%)	0.000014735	2.033043311 Hartree
82	RY*(8)C1 s(40.54%)p0.37(14.93%)d1.10(44.52%)	0.000009915	1.556915952 Hartree
83	RY*(9)C1 s(2.28%)p2.22(5.06%)d40.70(92.66%)	0.000014663	2.061264106 Hartree
84	RY*(10)C1 s(0.86%)p1.37(1.17%)d99.99(97.98%)	0.000007928	2.075800137 Hartree
85	RY*(1)C2 s(3.52%)p26.19(92.14%)d1.24(4.35%)	0.004897688	1.245826380 Hartree
86	RY*(2)C2 s(1.76%)p52.68(92.75%)d3.12(5.49%)	0.004161847	1.168465609 Hartree
87	RY*(3)C2 s(0.63%)p99.99(86.97%)d19.55(12.40%)	0.001843514	0.877164698 Hartree
88	RY*(4)C2 s(12.41%)p0.09(1.15%)d6.96(86.44%)	0.000768626	1.891749678 Hartree
89	RY*(5)C2 s(79.08%)p0.06(4.38%)d0.21(16.55%)	0.000518409	1.257511099 Hartree
90	RY*(6)C2 s(2.10%)p1.64(3.44%)d45.00(94.47%)	0.000254555	2.444603086 Hartree
91	RY*(7)C2 s(0.28%)p43.07(12.16%)d99.99(87.56%)	0.000191486	1.790439402 Hartree
92	RY*(8)C2 s(55.56%)p0.04(2.02%)d0.76(42.43%)	0.000084931	3.546786927 Hartree
93	RY*(9)C2 s(32.25%)p0.16(5.07%)d1.94(62.69%)	0.000068250	2.889897663 Hartree
94	RY*(10)C2 s(12.44%)p0.00(0.05%)d7.03(87.50%)	0.000020245	2.559002379 Hartree
95	RY*(1)C3 s(0.02%)p99.99(91.63%)d99.99(8.35%)	0.004980579	1.337025578 Hartree
96	RY*(2)C3 s(0.54%)p99.99(97.11%)d4.30(2.34%)	0.002909336	0.792206808 Hartree
97	RY*(3)C3 s(0.07%)p99.99(20.72%)d99.99(79.21%)	0.000672877	1.722855530 Hartree
98	RY*(4)C3 s(0.05%)p99.99(71.27%)d99.99(28.68%)	0.000652264	0.998639928 Hartree
99	RY*(5)C3 s(94.93%)p0.01(1.13%)d0.04(3.93%)	0.000405603	1.223118185 Hartree
100	RY*(6)C3 s(4.18%)p0.43(1.80%)d22.50(94.02%)	0.000112651	2.437157542 Hartree
101	RY*(7)C3 s(68.43%)p0.00(0.01%)d0.46(31.56%)	0.000060735	3.647710747 Hartree
102	RY*(8)C3 s(2.36%)p3.17(7.48%)d38.22(90.16%)	0.000014289	1.853210766 Hartree
103	RY*(9)C3 s(1.65%)p5.23(8.63%)d54.38(89.72%)	0.000024017	2.258330537 Hartree
104	RY*(10)C3 s(27.78%)p0.01(0.37%)d2.59(71.85%)	0.000014210	2.732046995 Hartree
105	RY*(1)C4 s(0.21%)p99.99(91.26%)d40.81(8.53%)	0.004997025	1.328007267 Hartree
106	RY*(2)C4 s(0.00%)p1.00(99.11%)d0.01(0.89%)	0.003561988	0.701813120 Hartree
107	RY*(3)C4 s(0.36%)p34.16(12.31%)d99.99(87.33%)	0.000724457	1.826789087 Hartree
108	RY*(4)C4 s(0.43%)p99.99(77.88%)d50.20(21.69%)	0.000637487	0.894886316 Hartree
109	RY*(5)C4 s(98.46%)p0.01(0.60%)d0.01(0.94%)	0.000330901	1.383588519 Hartree
110	RY*(6)C4 s(0.02%)p56.11(0.95%)d99.99(99.04%)	0.000131076	2.459608366 Hartree
111	RY*(7)C4 s(44.40%)p0.01(0.37%)d1.24(55.23%)	0.000048306	3.168813735 Hartree
112	RY*(8)C4 s(13.40%)p0.60(8.02%)d5.86(78.58%)	0.000018636	2.357968574 Hartree
113	RY*(9)C4 s(5.81%)p1.37(7.95%)d14.84(86.24%)	0.000002528	1.938998750 Hartree
114	RY*(10)C4 s(36.93%)p0.05(1.72%)d1.66(61.34%)	0.000006605	2.793148722 Hartree
115	RY*(1)C5 s(0.02%)p99.99(91.43%)d99.99(8.55%)	0.004904980	1.338466645 Hartree
116	RY*(2)C5 s(0.33%)p99.99(97.61%)d6.20(2.06%)	0.002868711	0.781436656 Hartree
117	RY*(3)C5 s(1.90%)p21.62(41.17%)d29.89(56.92%)	0.000715874	1.416042607 Hartree
118	RY*(4)C5 s(3.39%)p13.70(46.50%)d14.77(50.11%)	0.000611708	1.322753230 Hartree
119	RY*(5)C5 s(88.51%)p0.06(5.55%)d0.07(5.94%)	0.000378398	1.231305056 Hartree
120	RY*(6)C5 s(5.27%)p0.30(1.61%)d17.66(93.12%)	0.000114233	2.430014304 Hartree
121	RY*(7)C5 s(66.05%)p0.00(0.03%)d0.51(33.92%)	0.000061044	3.628867594 Hartree
122	RY*(8)C5 s(2.08%)p3.91(8.14%)d43.14(89.78%)	0.000026567	2.204701906 Hartree
123	RY*(9)C5 s(0.42%)p18.87(8.00%)d99.99(91.57%)	0.000012305	1.826894723 Hartree
124	RY*(10)C5 s(32.03%)p0.00(0.12%)d2.12(67.84%)	0.000011243	2.814616366 Hartree
125	RY*(1)C6 s(4.15%)p21.88(90.92%)d1.19(4.93%)	0.005028913	1.287563232 Hartree
126	RY*(2)C6 s(0.89%)p99.99(94.38%)d5.28(4.72%)	0.004179129	1.128581731 Hartree
127	RY*(3)C6 s(2.82%)p30.02(84.66%)d4.44(12.52%)	0.001885077	0.889866790 Hartree
128	RY*(4)C6 s(18.70%)p0.08(1.40%)d4.27(79.90%)	0.000766891	1.833393974 Hartree
129	RY*(5)C6 s(71.41%)p0.08(6.03%)d0.32(22.56%)	0.000515551	1.320266521 Hartree
130	RY*(6)C6 s(0.97%)p5.40(5.26%)d96.29(93.77%)	0.000258140	2.342291328 Hartree
131	RY*(7)C6 s(0.94%)p10.95(10.31%)d94.24(88.75%)	0.000203842	1.884807894 Hartree
132	RY*(8)C6 s(0.37%)p17.72(6.62%)d99.99(93.01%)	0.000072173	2.413729038 Hartree
133	RY*(9)C6 s(86.88%)p0.00(0.34%)d0.15(12.78%)	0.000075492	4.017692235 Hartree
134	RY*(10)C6 s(12.89%)p0.02(0.20%)d6.74(86.92%)	0.000020220	2.559300518 Hartree
135	RY*(1)C7 s(0.41%)p99.99(90.84%)d21.09(8.74%)	0.006362554	1.256852526 Hartree
136	RY*(2)C7 s(0.13%)p99.99(96.33%)d28.33(3.55%)	0.004434349	1.056420171 Hartree
137	RY*(3)C7 s(4.15%)p17.80(73.88%)d5.29(21.97%)	0.002501120	1.098311245 Hartree
138	RY*(4)C7 s(5.44%)p0.80(4.36%)d16.57(90.19%)	0.001500758	2.369295419 Hartree
139	RY*(5)C7 s(28.23%)p0.63(17.86%)d1.91(53.91%)	0.001328759	1.889457444 Hartree
140	RY*(6)C7 s(2.27%)p0.03(0.06%)d43.08(97.67%)	0.000697068	1.973875946 Hartree
141	RY*(7)C7 s(48.95%)p0.12(5.82%)d0.92(45.23%)	0.000518020	1.632877879 Hartree
142	RY*(8)C7 s(14.64%)p0.65(9.56%)d5.18(75.80%)	0.000195772	2.450617861 Hartree
143	RY*(9)C7 s(77.19%)p0.01(0.80%)d0.29(22.02%)	0.000105415	3.483531009 Hartree
144	RY*(10)C7 s(18.75%)p0.03(0.63%)d4.30(80.62%)	0.000020644	2.581203072 Hartree
145	RY*(1)O8 s(0.77%)p99.99(97.06%)d2.83(2.17%)	0.003327286	1.207994832 Hartree
146	RY*(2)O8 s(26.59%)p2.26(59.99%)d0.51(13.43%)	0.002243028	1.258314663 Hartree
147	RY*(3)O8 s(20.43%)p3.27(66.87%)d0.62(12.71%)	0.000512561	1.633012805 Hartree
148	RY*(4)O8 s(49.18%)p0.55(27.13%)d0.48(23.68%)	0.000262929	2.170209320 Hartree
149	RY*(5)O8 s(6.11%)p0.06(0.35%)d15.31(93.54%)	0.000199739	2.213025390 Hartree
150	RY*(6)O8 s(3.73%)p6.10(22.76%)d19.70(73.51%)	0.000092940	2.294798955 Hartree
151	RY*(7)O8 s(81.64%)p0.04(2.91%)d0.19(15.45%)	0.000051409	3.921583660 Hartree
152	RY*(8)O8 s(4.62%)p3.01(13.90%)d17.62(81.48%)	0.000034046	2.207600208 Hartree
153	RY*(9)O8 s(0.20%)p15.23(2.99%)d99.99(96.81%)	0.000020836	2.083060742 Hartree
154	RY*(10)O8 s(6.75%)p0.94(6.32%)d12.88(86.93%)	0.000009555	2.055454558 Hartree
155	RY*(1)C9 s(0.44%)p99.99(92.88%)d15.14(6.68%)	0.004156220	0.895023303 Hartree
156	RY*(2)C9 s(35.52%)p0.97(34.46%)d0.84(30.02%)	0.002892262	1.281549680 Hartree
157	RY*(3)C9 s(0.24%)p39.23(9.34%)d99.99(90.42%)	0.001749321	1.984362177 Hartree
158	RY*(4)C9 s(0.96%)p74.43(71.37%)d28.86(27.67%)	0.001271713	1.101332160 Hartree
159	RY*(5)C9 s(6.12%)p6.51(39.83%)d8.83(54.05%)	0.000638885	1.580817458 Hartree
160	RY*(6)C9 s(0.03%)p99.99(35.14%)d99.99(64.83%)	0.000390271	1.702950672 Hartree
161	RY*(7)C9 s(35.21%)p0.36(12.75%)d1.48(52.03%)	0.000130939	1.636483037 Hartree
162	RY*(8)C9 s(29.92%)p0.05(1.42%)d2.30(68.66%)	0.000050600	2.176852517 Hartree
163	RY*(9)C9 s(6.81%)p0.21(1.46%)d13.47(91.73%)	0.000013829	2.084950372 Hartree
164	RY*(10)C9 s(84.59%)p0.02(1.96%)d0.16(13.46%)	0.000008335	3.879467273 Hartree
165	RY*(1)C10 s(0.67%)p99.99(89.51%)d14.74(9.82%)	0.004021665	1.149271828 Hartree
166	RY*(2)C10 s(1.57%)p61.90(96.92%)d0.97(1.51%)	0.003213186	0.694441431 Hartree
167	RY*(3)C10 s(5.66%)p15.46(87.48%)d1.21(6.87%)	0.001931151	0.739624417 Hartree
168	RY*(4)C10 s(73.86%)p0.07(5.45%)d0.28(20.69%)	0.000385025	1.295638496 Hartree
169	RY*(5)C10 s(25.34%)p0.17(4.36%)d2.77(70.30%)	0.000118845	1.991968789 Hartree
170	RY*(6)C10 s(1.48%)p3.77(5.58%)d62.73(92.94%)	0.000079087	2.002926240 Hartree
171	RY*(7)C10 s(17.95%)p0.33(5.90%)d4.24(76.14%)	0.000050435	2.506369494 Hartree
172	RY*(8)C10 s(33.30%)p0.01(0.22%)d2.00(66.48%)	0.000022894	2.759327658 Hartree
173	RY*(9)C10 s(37.50%)p0.09(3.26%)d1.58(59.25%)	0.000004931	2.972900772 Hartree
174	RY*(10)C10 s(2.66%)p0.58(1.55%)d35.98(95.79%)	0.000005471	1.991651052 Hartree
175	RY*(1)C11 s(0.94%)p97.30(91.38%)d8.18(7.68%)	0.003931631	1.110284347 Hartree
176	RY*(2)C11 s(13.49%)p6.39(86.20%)d0.02(0.31%)	0.001099465	0.643650379 Hartree
177	RY*(3)C11 s(11.88%)p7.08(84.08%)d0.34(4.04%)	0.000151297	0.685544250 Hartree
178	RY*(4)C11 s(97.61%)p0.02(2.39%)d0.00(0.00%)	0.000004650	3.903278303 Hartree
179	RY*(5)C11 s(75.27%)p0.33(24.72%)d0.00(0.01%)	0.000010113	0.971412089 Hartree
180	RY*(6)C11 s(0.02%)p95.61(1.59%)d99.99(98.40%)	0.000004662	2.137309481 Hartree
181	RY*(7)C11 s(0.14%)p10.09(1.37%)d99.99(98.50%)	0.000009938	1.926175390 Hartree
182	RY*(8)C11 s(0.05%)p42.87(2.28%)d99.99(97.67%)	0.000011229	2.081519625 Hartree
183	RY*(9)C11 s(0.58%)p9.87(5.70%)d99.99(93.72%)	0.000007861	2.023213928 Hartree
184	RY*(10)C11 s(0.04%)p15.04(0.54%)d99.99(99.43%)	0.000003242	1.894355644 Hartree
185	RY*(1)H12 s(100.00%)	0.000668809	0.605033209 Hartree
186	RY*(1)H13 s(100.00%)	0.000934919	0.639942047 Hartree
187	RY*(1)H14 s(100.00%)	0.001215782	0.596688608 Hartree
188	RY*(1)H15 s(100.00%)	0.002108897	0.692979579 Hartree
189	RY*(1)H16 s(100.00%)	0.002241547	0.723930409 Hartree
190	RY*(1)C17 s(0.10%)p99.99(95.26%)d47.05(4.64%)	0.003198321	0.782682106 Hartree
191	RY*(2)C17 s(11.83%)p6.28(74.30%)d1.17(13.87%)	0.000929924	0.898065558 Hartree
192	RY*(3)C17 s(6.24%)p8.58(53.55%)d6.44(40.21%)	0.000565225	1.216443467 Hartree
193	RY*(4)C17 s(37.29%)p0.32(11.99%)d1.36(50.73%)	0.000118769	1.699601078 Hartree
194	RY*(5)C17 s(13.96%)p2.91(40.66%)d3.25(45.38%)	0.000057894	1.378769944 Hartree
195	RY*(6)C17 s(15.49%)p1.14(17.64%)d4.32(66.87%)	0.000027633	1.792116560 Hartree
196	RY*(7)C17 s(97.35%)p0.01(0.71%)d0.02(1.94%)	0.000006160	4.159143688 Hartree
197	RY*(8)C17 s(1.33%)p1.50(2.00%)d72.70(96.67%)	0.000009161	1.971262377 Hartree
198	RY*(9)C17 s(15.52%)p0.25(3.95%)d5.19(80.53%)	0.000010752	1.978491518 Hartree
199	RY*(10)C17 s(0.91%)p0.18(0.17%)d99.99(98.93%)	0.000007424	2.068942696 Hartree
200	RY*(1)H18 s(100.00%)	0.000805247	0.673971807 Hartree
201	RY*(1)H19 s(100.00%)	0.001352178	0.741987340 Hartree
202	RY*(1)H20 s(100.00%)	0.000997518	0.665516197 Hartree
203	RY*(1)H21 s(100.00%)	0.001160815	0.601730298 Hartree
204	RY*(1)H22 s(100.00%)	0.000981941	0.583779622 Hartree
205	RY*(1)H23 s(100.00%)	0.001189014	0.598744942 Hartree
206	RY*(1)H24 s(100.00%)	0.000914142	0.694168477 Hartree
207	RY*(1)H25 s(100.00%)	0.000784017	0.669399511 Hartree
208	RY*(1)H26 s(100.00%)	0.001469638	0.692567106 Hartree

Natural Bond Orbitals

Display Range		- / 208
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	11237, 11238	1.977708339	-0.596745295 Hartree
2	BD(1)C1-H24	11239, 11240	1.980029366	-0.485248566 Hartree
3	BD(1)C1-H25	11241, 11242	1.988385745	-0.484499388 Hartree
4	BD(1)C1-H26	11243, 11244	1.990172115	-0.483484362 Hartree
5	BD(1)C2-C3	11245, 11246	1.966582939	-0.706666885 Hartree
6	BD(1)C2-C7	11247, 11248	1.968610424	-0.710176538 Hartree
7	BD(2)C2-C7	11249, 11250	1.651859273	-0.246017464 Hartree
8	BD(1)C3-C4	11251, 11252	1.973807385	-0.706023561 Hartree
9	BD(2)C3-C4	11253, 11254	1.674527819	-0.240738845 Hartree
10	BD(1)C3-H23	11255, 11256	1.977797903	-0.493988626 Hartree
11	BD(1)C4-C5	11257, 11258	1.973934117	-0.707298291 Hartree
12	BD(1)C4-H22	11259, 11260	1.979165944	-0.496013176 Hartree
13	BD(1)C5-C6	11261, 11262	1.966788455	-0.705882126 Hartree
14	BD(2)C5-C6	11263, 11264	1.664551796	-0.239410151 Hartree
15	BD(1)C5-H21	11265, 11266	1.977722834	-0.493107279 Hartree
16	BD(1)C6-C7	11267, 11268	1.967613830	-0.708616804 Hartree
17	BD(1)C6-C17	11269, 11270	1.977827058	-0.594416769 Hartree
18	BD(1)C7-O8	11271, 11272	1.986299916	-0.854198582 Hartree
19	BD(1)O8-C9	11273, 11274	1.977541796	-0.790972220 Hartree
20	BD(1)C9-C10	11275, 11276	1.983045042	-0.629231365 Hartree
21	BD(1)C9-H15	11277, 11278	1.988163877	-0.505290347 Hartree
22	BD(1)C9-H16	11279, 11280	1.983371858	-0.503704927 Hartree
23	BD(1)C10-C11	11281, 11282	1.991510129	-0.732967661 Hartree
24	BD(2)C10-C11	11283, 11284	1.967222880	-0.271299203 Hartree
25	BD(1)C10-H14	11285, 11286	1.979749621	-0.511565600 Hartree
26	BD(1)C11-H12	11287, 11288	1.986899838	-0.517607444 Hartree
27	BD(1)C11-H13	11289, 11290	1.986647150	-0.517927759 Hartree
28	BD(1)C17-H18	11291, 11292	1.990613421	-0.483033052 Hartree
29	BD(1)C17-H19	11293, 11294	1.988154920	-0.481098801 Hartree
30	BD(1)C17-H20	11295, 11296	1.979014108	-0.477179793 Hartree
31	CR(1)C1	11297	1.999418959	-10.052647881 Hartree
32	CR(1)C2	11298	1.998814132	-10.011933379 Hartree
33	CR(1)C3	11299	1.998877174	-10.003304826 Hartree
34	CR(1)C4	11300	1.998915565	-10.005931607 Hartree
35	CR(1)C5	11301	1.998872154	-10.003338499 Hartree
36	CR(1)C6	11302	1.998817457	-10.012529993 Hartree
37	CR(1)C7	11303	1.998371403	-10.064165744 Hartree
38	CR(1)O8	11304	1.999738523	-18.942013172 Hartree
39	CR(1)C9	11305	1.999199975	-10.122955404 Hartree
40	CR(1)C10	11306	1.999086617	-10.056875756 Hartree
41	CR(1)C11	11307	1.999105696	-10.057026487 Hartree
42	CR(1)C17	11308	1.999419369	-10.050090221 Hartree
43	LP(1)O8	11309	1.946445693	-0.500407360 Hartree
44	LP(2)O8	11310	1.922704452	-0.335085836 Hartree
45	RY*(1)C1	11311	0.002831521	0.848572154 Hartree
46	RY*(2)C1	11312	0.000811722	0.707274196 Hartree
47	RY*(3)C1	11313	0.000689496	1.370984545 Hartree
48	RY*(4)C1	11314	0.000076469	1.406938894 Hartree
49	RY*(5)C1	11315	0.000059460	1.732950609 Hartree
50	RY*(6)C1	11316	0.000006848	4.178555081 Hartree
51	RY*(7)C1	11317	0.000014735	2.033043311 Hartree
52	RY*(8)C1	11318	0.000009915	1.556915952 Hartree
53	RY*(9)C1	11319	0.000014663	2.061264106 Hartree
54	RY*(10)C1	11320	0.000007928	2.075800137 Hartree
55	RY*(1)C2	11321	0.004897688	1.245826380 Hartree
56	RY*(2)C2	11322	0.004161847	1.168465609 Hartree
57	RY*(3)C2	11323	0.001843514	0.877164698 Hartree
58	RY*(4)C2	11324	0.000768626	1.891749678 Hartree
59	RY*(5)C2	11325	0.000518409	1.257511099 Hartree
60	RY*(6)C2	11326	0.000254555	2.444603086 Hartree
61	RY*(7)C2	11327	0.000191486	1.790439402 Hartree
62	RY*(8)C2	11328	0.000084931	3.546786927 Hartree
63	RY*(9)C2	11329	0.000068250	2.889897663 Hartree
64	RY*(10)C2	11330	0.000020245	2.559002379 Hartree
65	RY*(1)C3	11331	0.004980579	1.337025578 Hartree
66	RY*(2)C3	11332	0.002909336	0.792206808 Hartree
67	RY*(3)C3	11333	0.000672877	1.722855530 Hartree
68	RY*(4)C3	11334	0.000652264	0.998639928 Hartree
69	RY*(5)C3	11335	0.000405603	1.223118185 Hartree
70	RY*(6)C3	11336	0.000112651	2.437157542 Hartree
71	RY*(7)C3	11337	0.000060735	3.647710747 Hartree
72	RY*(8)C3	11338	0.000014289	1.853210766 Hartree
73	RY*(9)C3	11339	0.000024017	2.258330537 Hartree
74	RY*(10)C3	11340	0.000014210	2.732046995 Hartree
75	RY*(1)C4	11341	0.004997025	1.328007267 Hartree
76	RY*(2)C4	11342	0.003561988	0.701813120 Hartree
77	RY*(3)C4	11343	0.000724457	1.826789087 Hartree
78	RY*(4)C4	11344	0.000637487	0.894886316 Hartree
79	RY*(5)C4	11345	0.000330901	1.383588519 Hartree
80	RY*(6)C4	11346	0.000131076	2.459608366 Hartree
81	RY*(7)C4	11347	0.000048306	3.168813735 Hartree
82	RY*(8)C4	11348	0.000018636	2.357968574 Hartree
83	RY*(9)C4	11349	0.000002528	1.938998750 Hartree
84	RY*(10)C4	11350	0.000006605	2.793148722 Hartree
85	RY*(1)C5	11351	0.004904980	1.338466645 Hartree
86	RY*(2)C5	11352	0.002868711	0.781436656 Hartree
87	RY*(3)C5	11353	0.000715874	1.416042607 Hartree
88	RY*(4)C5	11354	0.000611708	1.322753230 Hartree
89	RY*(5)C5	11355	0.000378398	1.231305056 Hartree
90	RY*(6)C5	11356	0.000114233	2.430014304 Hartree
91	RY*(7)C5	11357	0.000061044	3.628867594 Hartree
92	RY*(8)C5	11358	0.000026567	2.204701906 Hartree
93	RY*(9)C5	11359	0.000012305	1.826894723 Hartree
94	RY*(10)C5	11360	0.000011243	2.814616366 Hartree
95	RY*(1)C6	11361	0.005028913	1.287563232 Hartree
96	RY*(2)C6	11362	0.004179129	1.128581731 Hartree
97	RY*(3)C6	11363	0.001885077	0.889866790 Hartree
98	RY*(4)C6	11364	0.000766891	1.833393974 Hartree
99	RY*(5)C6	11365	0.000515551	1.320266521 Hartree
100	RY*(6)C6	11366	0.000258140	2.342291328 Hartree
101	RY*(7)C6	11367	0.000203842	1.884807894 Hartree
102	RY*(8)C6	11368	0.000072173	2.413729038 Hartree
103	RY*(9)C6	11369	0.000075492	4.017692235 Hartree
104	RY*(10)C6	11370	0.000020220	2.559300518 Hartree
105	RY*(1)C7	11371	0.006362554	1.256852526 Hartree
106	RY*(2)C7	11372	0.004434349	1.056420171 Hartree
107	RY*(3)C7	11373	0.002501120	1.098311245 Hartree
108	RY*(4)C7	11374	0.001500758	2.369295419 Hartree
109	RY*(5)C7	11375	0.001328759	1.889457444 Hartree
110	RY*(6)C7	11376	0.000697068	1.973875946 Hartree
111	RY*(7)C7	11377	0.000518020	1.632877879 Hartree
112	RY*(8)C7	11378	0.000195772	2.450617861 Hartree
113	RY*(9)C7	11379	0.000105415	3.483531009 Hartree
114	RY*(10)C7	11380	0.000020644	2.581203072 Hartree
115	RY*(1)O8	11381	0.003327286	1.207994832 Hartree
116	RY*(2)O8	11382	0.002243028	1.258314663 Hartree
117	RY*(3)O8	11383	0.000512561	1.633012805 Hartree
118	RY*(4)O8	11384	0.000262929	2.170209320 Hartree
119	RY*(5)O8	11385	0.000199739	2.213025390 Hartree
120	RY*(6)O8	11386	0.000092940	2.294798955 Hartree
121	RY*(7)O8	11387	0.000051409	3.921583660 Hartree
122	RY*(8)O8	11388	0.000034046	2.207600208 Hartree
123	RY*(9)O8	11389	0.000020836	2.083060742 Hartree
124	RY*(10)O8	11390	0.000009555	2.055454558 Hartree
125	RY*(1)C9	11391	0.004156220	0.895023303 Hartree
126	RY*(2)C9	11392	0.002892262	1.281549680 Hartree
127	RY*(3)C9	11393	0.001749321	1.984362177 Hartree
128	RY*(4)C9	11394	0.001271713	1.101332160 Hartree
129	RY*(5)C9	11395	0.000638885	1.580817458 Hartree
130	RY*(6)C9	11396	0.000390271	1.702950672 Hartree
131	RY*(7)C9	11397	0.000130939	1.636483037 Hartree
132	RY*(8)C9	11398	0.000050600	2.176852517 Hartree
133	RY*(9)C9	11399	0.000013829	2.084950372 Hartree
134	RY*(10)C9	11400	0.000008335	3.879467273 Hartree
135	RY*(1)C10	11401	0.004021665	1.149271828 Hartree
136	RY*(2)C10	11402	0.003213186	0.694441431 Hartree
137	RY*(3)C10	11403	0.001931151	0.739624417 Hartree
138	RY*(4)C10	11404	0.000385025	1.295638496 Hartree
139	RY*(5)C10	11405	0.000118845	1.991968789 Hartree
140	RY*(6)C10	11406	0.000079087	2.002926240 Hartree
141	RY*(7)C10	11407	0.000050435	2.506369494 Hartree
142	RY*(8)C10	11408	0.000022894	2.759327658 Hartree
143	RY*(9)C10	11409	0.000004931	2.972900772 Hartree
144	RY*(10)C10	11410	0.000005471	1.991651052 Hartree
145	RY*(1)C11	11411	0.003931631	1.110284347 Hartree
146	RY*(2)C11	11412	0.001099465	0.643650379 Hartree
147	RY*(3)C11	11413	0.000151297	0.685544250 Hartree
148	RY*(4)C11	11414	0.000004650	3.903278303 Hartree
149	RY*(5)C11	11415	0.000010113	0.971412089 Hartree
150	RY*(6)C11	11416	0.000004662	2.137309481 Hartree
151	RY*(7)C11	11417	0.000009938	1.926175390 Hartree
152	RY*(8)C11	11418	0.000011229	2.081519625 Hartree
153	RY*(9)C11	11419	0.000007861	2.023213928 Hartree
154	RY*(10)C11	11420	0.000003242	1.894355644 Hartree
155	RY*(1)H12	11421	0.000668809	0.605033209 Hartree
156	RY*(1)H13	11422	0.000934919	0.639942047 Hartree
157	RY*(1)H14	11423	0.001215782	0.596688608 Hartree
158	RY*(1)H15	11424	0.002108897	0.692979579 Hartree
159	RY*(1)H16	11425	0.002241547	0.723930409 Hartree
160	RY*(1)C17	11426	0.003198321	0.782682106 Hartree
161	RY*(2)C17	11427	0.000929924	0.898065558 Hartree
162	RY*(3)C17	11428	0.000565225	1.216443467 Hartree
163	RY*(4)C17	11429	0.000118769	1.699601078 Hartree
164	RY*(5)C17	11430	0.000057894	1.378769944 Hartree
165	RY*(6)C17	11431	0.000027633	1.792116560 Hartree
166	RY*(7)C17	11432	0.000006160	4.159143688 Hartree
167	RY*(8)C17	11433	0.000009161	1.971262377 Hartree
168	RY*(9)C17	11434	0.000010752	1.978491518 Hartree
169	RY*(10)C17	11435	0.000007424	2.068942696 Hartree
170	RY*(1)H18	11436	0.000805247	0.673971807 Hartree
171	RY*(1)H19	11437	0.001352178	0.741987340 Hartree
172	RY*(1)H20	11438	0.000997518	0.665516197 Hartree
173	RY*(1)H21	11439	0.001160815	0.601730298 Hartree
174	RY*(1)H22	11440	0.000981941	0.583779622 Hartree
175	RY*(1)H23	11441	0.001189014	0.598744942 Hartree
176	RY*(1)H24	11442	0.000914142	0.694168477 Hartree
177	RY*(1)H25	11443	0.000784017	0.669399511 Hartree
178	RY*(1)H26	11444	0.001469638	0.692567106 Hartree
179	BD*(1)C1-C2		0.019235866	0.427784035 Hartree
180	BD*(1)C1-H24		0.009233738	0.423894429 Hartree
181	BD*(1)C1-H25		0.005780951	0.432380039 Hartree
182	BD*(1)C1-H26		0.007030311	0.437444063 Hartree
183	BD*(1)C2-C3		0.024728650	0.679025027 Hartree
184	BD*(1)C2-C7		0.039243234	0.661014044 Hartree
185	BD*(2)C2-C7		0.374423941	0.070579693 Hartree
186	BD*(1)C3-C4		0.019198267	0.682866405 Hartree
187	BD*(2)C3-C4		0.343171196	0.070970732 Hartree
188	BD*(1)C3-H23		0.017716655	0.453810412 Hartree
189	BD*(1)C4-C5		0.019172749	0.685369035 Hartree
190	BD*(1)C4-H22		0.016743848	0.452314637 Hartree
191	BD*(1)C5-C6		0.024320458	0.678453571 Hartree
192	BD*(2)C5-C6		0.352305603	0.074592855 Hartree
193	BD*(1)C5-H21		0.017765633	0.452386823 Hartree
194	BD*(1)C6-C7		0.037567516	0.659095803 Hartree
195	BD*(1)C6-C17		0.019045204	0.430060997 Hartree
196	BD*(1)C7-O8		0.031787382	0.386819367 Hartree
197	BD*(1)O8-C9		0.031527052	0.307515100 Hartree
198	BD*(1)C9-C10		0.020740579	0.428519855 Hartree
199	BD*(1)C9-H15		0.024668043	0.410691796 Hartree
200	BD*(1)C9-H16		0.029655141	0.418621018 Hartree
201	BD*(1)C10-C11		0.008357118	0.656233172 Hartree
202	BD*(2)C10-C11		0.014251545	0.051918443 Hartree
203	BD*(1)C10-H14		0.017225675	0.450306481 Hartree
204	BD*(1)C11-H12		0.007431676	0.453673542 Hartree
205	BD*(1)C11-H13		0.010410338	0.446622019 Hartree
206	BD*(1)C17-H18		0.005146021	0.433293844 Hartree
207	BD*(1)C17-H19		0.007018405	0.440720093 Hartree
208	BD*(1)C17-H20		0.009098091	0.432906364 Hartree

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REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION.

WebMO Job Summary

610702: C11H14O, Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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