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	-502.686191123 Hartree
Dipole Moment	3.9407 Debye
Server	default (2770170)
CPU time	323.7 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	1.5005801	0.05005396433
b	0.6490440	0.02164977746
c	0.5642956	0.01882287512

Molecular Orbitals

Display Range		- / 208
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.13391 Hartree
2	-	2	-10.28867 Hartree
3	-	2	-10.22924 Hartree
4	-	2	-10.21660 Hartree
5	-	2	-10.21096 Hartree
6	-	2	-10.20889 Hartree
7	-	2	-10.20392 Hartree
8	-	2	-10.20045 Hartree
9	-	2	-10.19578 Hartree
10	-	2	-10.19059 Hartree
11	-	2	-10.19051 Hartree
12	-	2	-10.17814 Hartree
13	-	2	-0.91272 Hartree
14	-	2	-0.86303 Hartree
15	-	2	-0.81901 Hartree
16	-	2	-0.77394 Hartree
17	-	2	-0.75705 Hartree
18	-	2	-0.68957 Hartree
19	-	2	-0.68377 Hartree
20	-	2	-0.66523 Hartree
21	-	2	-0.59235 Hartree
22	-	2	-0.57409 Hartree
23	-	2	-0.55327 Hartree
24	-	2	-0.50398 Hartree
25	-	2	-0.47959 Hartree
26	-	2	-0.47272 Hartree
27	-	2	-0.46357 Hartree
28	-	2	-0.43033 Hartree
29	-	2	-0.42302 Hartree
30	-	2	-0.41957 Hartree
31	-	2	-0.40954 Hartree
32	-	2	-0.40304 Hartree
33	-	2	-0.38954 Hartree
34	-	2	-0.37447 Hartree
35	-	2	-0.36587 Hartree
36	-	2	-0.36244 Hartree
37	-	2	-0.35666 Hartree
38	-	2	-0.33966 Hartree
39	-	2	-0.33342 Hartree
40	-	2	-0.32708 Hartree
41	-	2	-0.29043 Hartree
42	-	2	-0.26357 Hartree
43	-	2	-0.23485 Hartree
44	-	2	-0.22318 Hartree
45	-	0	-0.09531 Hartree
46	-	0	-0.01778 Hartree
47	-	0	0.01142 Hartree
48	-	0	0.07513 Hartree
49	-	0	0.09359 Hartree
50	-	0	0.10365 Hartree
51	-	0	0.10861 Hartree
52	-	0	0.12013 Hartree
53	-	0	0.13018 Hartree
54	-	0	0.13467 Hartree
55	-	0	0.14096 Hartree
56	-	0	0.15642 Hartree
57	-	0	0.16136 Hartree
58	-	0	0.16807 Hartree
59	-	0	0.17197 Hartree
60	-	0	0.18290 Hartree
61	-	0	0.18539 Hartree
62	-	0	0.19262 Hartree
63	-	0	0.20252 Hartree
64	-	0	0.21778 Hartree
65	-	0	0.23219 Hartree
66	-	0	0.25512 Hartree
67	-	0	0.27318 Hartree
68	-	0	0.29011 Hartree
69	-	0	0.29685 Hartree
70	-	0	0.30522 Hartree
71	-	0	0.34001 Hartree
72	-	0	0.36542 Hartree
73	-	0	0.43995 Hartree
74	-	0	0.46491 Hartree
75	-	0	0.47424 Hartree
76	-	0	0.49000 Hartree
77	-	0	0.50333 Hartree
78	-	0	0.51830 Hartree
79	-	0	0.52326 Hartree
80	-	0	0.53939 Hartree
81	-	0	0.55459 Hartree
82	-	0	0.56306 Hartree
83	-	0	0.57344 Hartree
84	-	0	0.58497 Hartree
85	-	0	0.60222 Hartree
86	-	0	0.61054 Hartree
87	-	0	0.61862 Hartree
88	-	0	0.62494 Hartree
89	-	0	0.63248 Hartree
90	-	0	0.65466 Hartree
91	-	0	0.66523 Hartree
92	-	0	0.67856 Hartree
93	-	0	0.68585 Hartree
94	-	0	0.70203 Hartree
95	-	0	0.70814 Hartree
96	-	0	0.73925 Hartree
97	-	0	0.75340 Hartree
98	-	0	0.76272 Hartree
99	-	0	0.79063 Hartree
100	-	0	0.79670 Hartree
101	-	0	0.81132 Hartree
102	-	0	0.82336 Hartree
103	-	0	0.83169 Hartree
104	-	0	0.84306 Hartree
105	-	0	0.84860 Hartree
106	-	0	0.85819 Hartree
107	-	0	0.86686 Hartree
108	-	0	0.88213 Hartree
109	-	0	0.89116 Hartree
110	-	0	0.89965 Hartree
111	-	0	0.91289 Hartree
112	-	0	0.91618 Hartree
113	-	0	0.93175 Hartree
114	-	0	0.93590 Hartree
115	-	0	0.94502 Hartree
116	-	0	0.95193 Hartree
117	-	0	0.98557 Hartree
118	-	0	1.00971 Hartree
119	-	0	1.01590 Hartree
120	-	0	1.05735 Hartree
121	-	0	1.06992 Hartree
122	-	0	1.09055 Hartree
123	-	0	1.10505 Hartree
124	-	0	1.13536 Hartree
125	-	0	1.15167 Hartree
126	-	0	1.16059 Hartree
127	-	0	1.19611 Hartree
128	-	0	1.22221 Hartree
129	-	0	1.27421 Hartree
130	-	0	1.31018 Hartree
131	-	0	1.34489 Hartree
132	-	0	1.36091 Hartree
133	-	0	1.37530 Hartree
134	-	0	1.39912 Hartree
135	-	0	1.41194 Hartree
136	-	0	1.45347 Hartree
137	-	0	1.46794 Hartree
138	-	0	1.47553 Hartree
139	-	0	1.53885 Hartree
140	-	0	1.56311 Hartree
141	-	0	1.63328 Hartree
142	-	0	1.66441 Hartree
143	-	0	1.68556 Hartree
144	-	0	1.70405 Hartree
145	-	0	1.71708 Hartree
146	-	0	1.76936 Hartree
147	-	0	1.78184 Hartree
148	-	0	1.79449 Hartree
149	-	0	1.80705 Hartree
150	-	0	1.82642 Hartree
151	-	0	1.84528 Hartree
152	-	0	1.86773 Hartree
153	-	0	1.88046 Hartree
154	-	0	1.89276 Hartree
155	-	0	1.90890 Hartree
156	-	0	1.92891 Hartree
157	-	0	1.94103 Hartree
158	-	0	1.95325 Hartree
159	-	0	1.97284 Hartree
160	-	0	1.99349 Hartree
161	-	0	2.02160 Hartree
162	-	0	2.02893 Hartree
163	-	0	2.05638 Hartree
164	-	0	2.08538 Hartree
165	-	0	2.11322 Hartree
166	-	0	2.13156 Hartree
167	-	0	2.16571 Hartree
168	-	0	2.19054 Hartree
169	-	0	2.20045 Hartree
170	-	0	2.22179 Hartree
171	-	0	2.22700 Hartree
172	-	0	2.25087 Hartree
173	-	0	2.27734 Hartree
174	-	0	2.29754 Hartree
175	-	0	2.31084 Hartree
176	-	0	2.31974 Hartree
177	-	0	2.36287 Hartree
178	-	0	2.37640 Hartree
179	-	0	2.39807 Hartree
180	-	0	2.44121 Hartree
181	-	0	2.47814 Hartree
182	-	0	2.51393 Hartree
183	-	0	2.56652 Hartree
184	-	0	2.58418 Hartree
185	-	0	2.60204 Hartree
186	-	0	2.66864 Hartree
187	-	0	2.68238 Hartree
188	-	0	2.70803 Hartree
189	-	0	2.76539 Hartree
190	-	0	2.77959 Hartree
191	-	0	2.79721 Hartree
192	-	0	2.81570 Hartree
193	-	0	2.88610 Hartree
194	-	0	2.93308 Hartree
195	-	0	3.03448 Hartree
196	-	0	3.28798 Hartree
197	-	0	3.81800 Hartree
198	-	0	4.08849 Hartree
199	-	0	4.11900 Hartree
200	-	0	4.14331 Hartree
201	-	0	4.15655 Hartree
202	-	0	4.26133 Hartree
203	-	0	4.29712 Hartree
204	-	0	4.32758 Hartree
205	-	0	4.41227 Hartree
206	-	0	4.44050 Hartree
207	-	0	4.56394 Hartree
208	-	0	4.72034 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.16950
2	C	-0.14362
3	C	-0.27323
4	C	-0.21208
5	C	-0.06518
6	C	0.49230
7	O	-0.53758
8	C	-0.69493
9	H	0.24974
10	H	0.26478
11	H	0.23507
12	H	0.24113
13	H	0.24205
14	H	0.23762
15	C	-0.66783
16	H	0.25401
17	H	0.23354
18	H	0.25188
19	C	-0.47025
20	C	-0.22583
21	C	-0.42211
22	H	0.22289
23	H	0.21679
24	H	0.22726
25	H	0.25676
26	H	0.25632

Natural Atomic Orbitals

Display Range		- / 208
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.998955684	-10.085742604 Hartree
2	C1 Val(2S)	0.942810616	-0.233974772 Hartree
3	C1 Ryd(3S)	0.000457868	1.706805975 Hartree
4	C1 Ryd(4S)	0.000036759	4.341017641 Hartree
5	C1 Val(2p)	1.077556703	-0.117718434 Hartree
6	C1 Ryd(3p)	0.003376249	0.928258111 Hartree
7	C1 Val(2p)	1.069963991	-0.106394589 Hartree
8	C1 Ryd(3p)	0.003442160	0.927820136 Hartree
9	C1 Val(2p)	1.066469804	-0.107169557 Hartree
10	C1 Ryd(3p)	0.002342981	0.865040598 Hartree
11	C1 Ryd(3d)	0.000775276	2.195028747 Hartree
12	C1 Ryd(3d)	0.000767551	2.202881024 Hartree
13	C1 Ryd(3d)	0.000873218	2.177091421 Hartree
14	C1 Ryd(3d)	0.000818209	2.193518293 Hartree
15	C1 Ryd(3d)	0.000856373	2.122281440 Hartree
16	C2 Cor(1S)	1.999017356	-10.063863874 Hartree
17	C2 Val(2S)	0.972874803	-0.196601788 Hartree
18	C2 Ryd(3S)	0.001817125	1.049595437 Hartree
19	C2 Ryd(4S)	0.000050054	4.250970452 Hartree
20	C2 Val(2p)	1.111354739	-0.067649479 Hartree
21	C2 Ryd(3p)	0.003605282	0.866799383 Hartree
22	C2 Val(2p)	1.031730443	-0.057436276 Hartree
23	C2 Ryd(3p)	0.005020880	0.837009081 Hartree
24	C2 Val(2p)	1.012112517	-0.099820914 Hartree
25	C2 Ryd(3p)	0.002984014	0.745757836 Hartree
26	C2 Ryd(3d)	0.000748012	2.349807576 Hartree
27	C2 Ryd(3d)	0.000682789	2.128222332 Hartree
28	C2 Ryd(3d)	0.000716603	2.144196970 Hartree
29	C2 Ryd(3d)	0.000582382	2.166161160 Hartree
30	C2 Ryd(3d)	0.000324933	2.018086465 Hartree
31	C3 Cor(1S)	1.998899318	-10.032723773 Hartree
32	C3 Val(2S)	0.933427835	-0.151638981 Hartree
33	C3 Ryd(3S)	0.000987717	1.283322059 Hartree
34	C3 Ryd(4S)	0.000049405	3.879509847 Hartree
35	C3 Val(2p)	1.085750953	-0.057390459 Hartree
36	C3 Ryd(3p)	0.004208209	0.677693740 Hartree
37	C3 Val(2p)	1.204013508	-0.076719102 Hartree
38	C3 Ryd(3p)	0.005618154	1.098708253 Hartree
39	C3 Val(2p)	1.034711134	-0.095619549 Hartree
40	C3 Ryd(3p)	0.002657791	0.653975414 Hartree
41	C3 Ryd(3d)	0.000592651	2.307980253 Hartree
42	C3 Ryd(3d)	0.000486343	2.288692761 Hartree
43	C3 Ryd(3d)	0.000502348	1.979310513 Hartree
44	C3 Ryd(3d)	0.000846838	2.299591581 Hartree
45	C3 Ryd(3d)	0.000481413	2.097682856 Hartree
46	C4 Cor(1S)	1.998800004	-10.036811763 Hartree
47	C4 Val(2S)	0.931082868	-0.146885876 Hartree
48	C4 Ryd(3S)	0.000844817	1.340244222 Hartree
49	C4 Ryd(4S)	0.000060812	3.823518980 Hartree
50	C4 Val(2p)	1.133869352	-0.074057224 Hartree
51	C4 Ryd(3p)	0.004103327	0.951976752 Hartree
52	C4 Val(2p)	1.132486176	-0.061727812 Hartree
53	C4 Ryd(3p)	0.004862722	0.858557464 Hartree
54	C4 Val(2p)	1.001365811	-0.099402572 Hartree
55	C4 Ryd(3p)	0.001564874	0.661722911 Hartree
56	C4 Ryd(3d)	0.000856242	2.323239514 Hartree
57	C4 Ryd(3d)	0.000467396	2.147540365 Hartree
58	C4 Ryd(3d)	0.000607349	2.106503898 Hartree
59	C4 Ryd(3d)	0.000584473	2.317056224 Hartree
60	C4 Ryd(3d)	0.000526735	2.102189260 Hartree
61	C5 Cor(1S)	1.998861965	-10.068717089 Hartree
62	C5 Val(2S)	0.909440093	-0.172015093 Hartree
63	C5 Ryd(3S)	0.001002945	1.003661883 Hartree
64	C5 Ryd(4S)	0.000060966	4.222890347 Hartree
65	C5 Val(2p)	1.055045286	-0.079726997 Hartree
66	C5 Ryd(3p)	0.004810817	1.039857236 Hartree
67	C5 Val(2p)	1.075290209	-0.055884729 Hartree
68	C5 Ryd(3p)	0.004245061	0.885440126 Hartree
69	C5 Val(2p)	1.011224280	-0.101376529 Hartree
70	C5 Ryd(3p)	0.002054519	0.772668123 Hartree
71	C5 Ryd(3d)	0.000911395	2.291820519 Hartree
72	C5 Ryd(3d)	0.000394296	2.106532608 Hartree
73	C5 Ryd(3d)	0.000678786	2.106655552 Hartree
74	C5 Ryd(3d)	0.000637483	2.369480210 Hartree
75	C5 Ryd(3d)	0.000517860	2.098836768 Hartree
76	C6 Cor(1S)	1.998882233	-10.178916818 Hartree
77	C6 Val(2S)	0.960282673	-0.258855678 Hartree
78	C6 Ryd(3S)	0.002090046	1.104142296 Hartree
79	C6 Ryd(4S)	0.000045159	4.220957732 Hartree
80	C6 Val(2p)	0.957638373	-0.054452809 Hartree
81	C6 Ryd(3p)	0.005174929	0.899655588 Hartree
82	C6 Val(2p)	0.799528315	-0.066527015 Hartree
83	C6 Ryd(3p)	0.011032556	0.851333643 Hartree
84	C6 Val(2p)	0.762638012	-0.115308305 Hartree
85	C6 Ryd(3p)	0.004929690	0.729995364 Hartree
86	C6 Ryd(3d)	0.001942216	2.307577673 Hartree
87	C6 Ryd(3d)	0.000507775	2.015127301 Hartree
88	C6 Ryd(3d)	0.001144753	2.023286364 Hartree
89	C6 Ryd(3d)	0.001346655	2.241957472 Hartree
90	C6 Ryd(3d)	0.000521200	2.132412737 Hartree
91	O7 Cor(1S)	1.999918596	-18.932724420 Hartree
92	O7 Val(2S)	1.833882462	-0.908236556 Hartree
93	O7 Ryd(3S)	0.000635816	1.462682503 Hartree
94	O7 Ryd(4S)	0.000019781	3.561961253 Hartree
95	O7 Val(2p)	1.870603583	-0.228511715 Hartree
96	O7 Ryd(3p)	0.001072478	1.128506125 Hartree
97	O7 Val(2p)	1.413239043	-0.220624858 Hartree
98	O7 Ryd(3p)	0.000096624	1.094870821 Hartree
99	O7 Val(2p)	1.414845390	-0.213548688 Hartree
100	O7 Ryd(3p)	0.000307589	1.076690294 Hartree
101	O7 Ryd(3d)	0.000657408	2.162965590 Hartree
102	O7 Ryd(3d)	0.000114423	1.918342143 Hartree
103	O7 Ryd(3d)	0.000954315	2.105309432 Hartree
104	O7 Ryd(3d)	0.000872686	2.298889664 Hartree
105	O7 Ryd(3d)	0.000363756	2.009643066 Hartree
106	C8 Cor(1S)	1.999374605	-10.060604126 Hartree
107	C8 Val(2S)	1.105327723	-0.264695692 Hartree
108	C8 Ryd(3S)	0.000325586	1.298282360 Hartree
109	C8 Ryd(4S)	0.000007577	4.209583050 Hartree
110	C8 Val(2p)	1.139558807	-0.081220015 Hartree
111	C8 Ryd(3p)	0.001743156	0.601149995 Hartree
112	C8 Val(2p)	1.231023928	-0.091127112 Hartree
113	C8 Ryd(3p)	0.002795781	0.649625309 Hartree
114	C8 Val(2p)	1.210931131	-0.089380229 Hartree
115	C8 Ryd(3p)	0.000565431	0.613440265 Hartree
116	C8 Ryd(3d)	0.000973661	2.221887428 Hartree
117	C8 Ryd(3d)	0.000637955	2.073160374 Hartree
118	C8 Ryd(3d)	0.000837702	2.126156626 Hartree
119	C8 Ryd(3d)	0.000247041	1.983360206 Hartree
120	C8 Ryd(3d)	0.000577908	1.976089707 Hartree
121	H9 Val(1S)	0.749240158	0.073740234 Hartree
122	H9 Ryd(2S)	0.001021338	0.660553288 Hartree
123	H10 Val(1S)	0.733672708	0.088353975 Hartree
124	H10 Ryd(2S)	0.001548232	0.673481777 Hartree
125	H11 Val(1S)	0.764055958	0.066574220 Hartree
126	H11 Ryd(2S)	0.000873271	0.661590585 Hartree
127	H12 Val(1S)	0.757597831	0.065698511 Hartree
128	H12 Ryd(2S)	0.001275571	0.581144683 Hartree
129	H13 Val(1S)	0.756772925	0.069813095 Hartree
130	H13 Ryd(2S)	0.001178672	0.574838825 Hartree
131	H14 Val(1S)	0.761389987	0.070934155 Hartree
132	H14 Ryd(2S)	0.000987060	0.612513366 Hartree
133	C15 Cor(1S)	1.999401288	-10.047965123 Hartree
134	C15 Val(2S)	1.104137358	-0.258385275 Hartree
135	C15 Ryd(3S)	0.000584077	1.339925283 Hartree
136	C15 Ryd(4S)	0.000016418	4.217537803 Hartree
137	C15 Val(2p)	1.202844297	-0.077849562 Hartree
138	C15 Ryd(3p)	0.003053502	0.732354051 Hartree
139	C15 Val(2p)	1.188168443	-0.078200441 Hartree
140	C15 Ryd(3p)	0.002090638	0.688409907 Hartree
141	C15 Val(2p)	1.161823353	-0.076737401 Hartree
142	C15 Ryd(3p)	0.002360823	0.671937357 Hartree
143	C15 Ryd(3d)	0.000606795	2.098920654 Hartree
144	C15 Ryd(3d)	0.000895526	2.175380054 Hartree
145	C15 Ryd(3d)	0.000653474	2.103280270 Hartree
146	C15 Ryd(3d)	0.000689789	2.069798295 Hartree
147	C15 Ryd(3d)	0.000505413	2.025316863 Hartree
148	H16 Val(1S)	0.744700560	0.096459870 Hartree
149	H16 Ryd(2S)	0.001286548	0.694792190 Hartree
150	H17 Val(1S)	0.765377656	0.080450484 Hartree
151	H17 Ryd(2S)	0.001079168	0.712136643 Hartree
152	H18 Val(1S)	0.747120304	0.092928218 Hartree
153	H18 Ryd(2S)	0.000996114	0.680871463 Hartree
154	C19 Cor(1S)	1.999168748	-10.071781079 Hartree
155	C19 Val(2S)	1.036752086	-0.251220262 Hartree
156	C19 Ryd(3S)	0.001112156	1.418644516 Hartree
157	C19 Ryd(4S)	0.000022524	4.287208282 Hartree
158	C19 Val(2p)	1.077574040	-0.092491739 Hartree
159	C19 Ryd(3p)	0.003440161	0.719944584 Hartree
160	C19 Val(2p)	1.240148982	-0.106178536 Hartree
161	C19 Ryd(3p)	0.005014688	0.921460799 Hartree
162	C19 Val(2p)	1.101995046	-0.095911541 Hartree
163	C19 Ryd(3p)	0.001329226	0.637219635 Hartree
164	C19 Ryd(3d)	0.000617332	2.084986222 Hartree
165	C19 Ryd(3d)	0.000847640	2.153388206 Hartree
166	C19 Ryd(3d)	0.000970005	2.111246389 Hartree
167	C19 Ryd(3d)	0.000762550	2.153649803 Hartree
168	C19 Ryd(3d)	0.000499384	2.068507832 Hartree
169	C20 Cor(1S)	1.999096223	-10.057681633 Hartree
170	C20 Val(2S)	0.978963523	-0.200289475 Hartree
171	C20 Ryd(3S)	0.001744371	1.029238479 Hartree
172	C20 Ryd(4S)	0.000041679	4.234456886 Hartree
173	C20 Val(2p)	1.053126131	-0.046121933 Hartree
174	C20 Ryd(3p)	0.004708233	0.720285917 Hartree
175	C20 Val(2p)	1.165782640	-0.066465887 Hartree
176	C20 Ryd(3p)	0.003519297	0.960801975 Hartree
177	C20 Val(2p)	1.013085494	-0.103358878 Hartree
178	C20 Ryd(3p)	0.002768549	0.701500839 Hartree
179	C20 Ryd(3d)	0.000580897	2.332162354 Hartree
180	C20 Ryd(3d)	0.000704698	2.009379682 Hartree
181	C20 Ryd(3d)	0.000453825	1.919978665 Hartree
182	C20 Ryd(3d)	0.000906915	2.313323458 Hartree
183	C20 Ryd(3d)	0.000342883	2.141378333 Hartree
184	C21 Cor(1S)	1.999074923	-10.052999585 Hartree
185	C21 Val(2S)	1.062980899	-0.224882761 Hartree
186	C21 Ryd(3S)	0.000774810	1.120235362 Hartree
187	C21 Ryd(4S)	0.000007760	3.935236008 Hartree
188	C21 Val(2p)	1.153706483	-0.048569300 Hartree
189	C21 Ryd(3p)	0.003091678	0.660365585 Hartree
190	C21 Val(2p)	1.169143577	-0.057610164 Hartree
191	C21 Ryd(3p)	0.003451950	0.805805793 Hartree
192	C21 Val(2p)	1.025750615	-0.106889073 Hartree
193	C21 Ryd(3p)	0.001275584	0.614749573 Hartree
194	C21 Ryd(3d)	0.000644369	2.252030163 Hartree
195	C21 Ryd(3d)	0.000544074	1.902419250 Hartree
196	C21 Ryd(3d)	0.000394410	1.879398288 Hartree
197	C21 Ryd(3d)	0.000841102	2.228098563 Hartree
198	C21 Ryd(3d)	0.000423911	2.039713513 Hartree
199	H22 Val(1S)	0.776420062	0.073858046 Hartree
200	H22 Ryd(2S)	0.000685466	0.608273116 Hartree
201	H23 Val(1S)	0.782333637	0.071490176 Hartree
202	H23 Ryd(2S)	0.000872445	0.623551383 Hartree
203	H24 Val(1S)	0.771554298	0.074113318 Hartree
204	H24 Ryd(2S)	0.001185327	0.623803052 Hartree
205	H25 Val(1S)	0.741498155	0.073754817 Hartree
206	H25 Ryd(2S)	0.001742531	0.676767955 Hartree
207	H26 Val(1S)	0.742245327	0.069606482 Hartree
208	H26 Ryd(2S)	0.001436987	0.671560837 Hartree

Natural Hybrid Orbitals

Display Range		- / 208
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(24.36%)p3.10(75.58%)d0.00(0.05%)	1.029746371	-0.132954200 Hartree
2	BD(1)C2(C1) 2s(32.04%)p2.12(67.91%)d0.00(0.04%)	0.961418809	-0.106526988 Hartree
3	BD(1)C1(C6) 1s(23.60%)p3.23(76.34%)d0.00(0.07%)	1.053146667	-0.148551831 Hartree
4	BD(1)C6(C1) 6s(36.70%)p1.72(63.23%)d0.00(0.07%)	0.967272267	-0.116180348 Hartree
5	BD(1)C1(C15) 1s(25.86%)p2.87(74.11%)d0.00(0.04%)	1.054925559	-0.136897955 Hartree
6	BD(1)C15(C1) 15s(27.55%)p2.63(72.40%)d0.00(0.05%)	0.932746744	-0.090159154 Hartree
7	BD(1)C1(C19) 1s(26.17%)p2.82(73.79%)d0.00(0.04%)	1.021244562	-0.138837811 Hartree
8	BD(1)C19(C1) 19s(26.61%)p2.76(73.34%)d0.00(0.05%)	0.947305516	-0.115505990 Hartree
9	BD(1)C2(C3) 2s(38.21%)p1.62(61.74%)d0.00(0.04%)	0.977403690	-0.027808778 Hartree
10	BD(1)C3(C2) 3s(36.77%)p1.72(63.20%)d0.00(0.03%)	1.018793505	-0.054908567 Hartree
11	BD(2)C2(C3) 2s(0.34%)p99.99(99.59%)d0.21(0.07%)	0.962510569	-0.118259999 Hartree
12	BD(2)C3(C2) 3s(0.03%)p99.99(99.92%)d1.61(0.05%)	1.015920378	-0.112127440 Hartree
13	BD(1)C2(H14) 2s(29.32%)p2.41(70.62%)d0.00(0.06%)	1.232003764	-0.152437840 Hartree
14	BD(1)H14(C2) 14s(100.00%)	0.761386935	0.072030693 Hartree
15	BD(1)C3(C4) 3s(36.13%)p1.77(63.82%)d0.00(0.05%)	0.993401906	-0.043212606 Hartree
16	BD(1)C4(C3) 4s(36.33%)p1.75(63.63%)d0.00(0.04%)	1.002288097	-0.047371981 Hartree
17	BD(1)C3(H13) 3s(27.07%)p2.69(72.88%)d0.00(0.05%)	1.235212006	-0.150533930 Hartree
18	BD(1)H13(C3) 13s(100.00%)	0.756769341	0.070958655 Hartree
19	BD(1)C4(C5) 4s(36.42%)p1.75(63.55%)d0.00(0.04%)	1.002623983	-0.046270613 Hartree
20	BD(1)C5(C4) 5s(37.71%)p1.65(62.25%)d0.00(0.04%)	0.995018083	-0.039814211 Hartree
21	BD(2)C4(C5) 4s(0.20%)p99.99(99.74%)d0.29(0.06%)	0.963455314	-0.112770457 Hartree
22	BD(2)C5(C4) 5s(0.30%)p99.99(99.64%)d0.22(0.06%)	0.993673840	-0.109753933 Hartree
23	BD(1)C4(H12) 4s(27.05%)p2.70(72.91%)d0.00(0.05%)	1.234926174	-0.155336718 Hartree
24	BD(1)H12(C4) 12s(100.00%)	0.757591636	0.067190888 Hartree
25	BD(1)C5(C6) 5s(28.74%)p2.48(71.21%)d0.00(0.05%)	1.037761652	-0.132966289 Hartree
26	BD(1)C6(C5) 6s(35.56%)p1.81(64.37%)d0.00(0.07%)	0.987339259	-0.114446414 Hartree
27	BD(1)C5(C8) 5s(33.18%)p2.01(66.79%)d0.00(0.03%)	1.027561208	-0.117461514 Hartree
28	BD(1)C8(C5) 8s(28.37%)p2.52(71.58%)d0.00(0.05%)	0.969710328	-0.088486628 Hartree
29	BD(1)C6(O7) 6s(27.52%)p2.63(72.35%)d0.00(0.13%)	0.787192724	-0.132583004 Hartree
30	BD(1)O7(C6) 7s(19.71%)p4.07(80.20%)d0.00(0.09%)	1.222363226	-0.324159035 Hartree
31	BD(2)C6(O7) 6s(0.01%)p1.00(99.90%)d0.00(0.09%)	0.743419010	-0.121734775 Hartree
32	BD(2)O7(C6) 7s(0.77%)p99.99(99.15%)d0.11(0.08%)	1.389305372	-0.217531241 Hartree
33	BD(1)C8(H9) 8s(23.68%)p3.22(76.26%)d0.00(0.06%)	1.237142869	-0.140023093 Hartree
34	BD(1)H9(C8) 9s(100.00%)	0.749238499	0.074585282 Hartree
35	BD(1)C8(H10) 8s(23.79%)p3.20(76.15%)d0.00(0.06%)	1.253479606	-0.140277706 Hartree
36	BD(1)H10(C8) 10s(100.00%)	0.733668102	0.089786577 Hartree
37	BD(1)C8(H11) 8s(24.16%)p3.14(75.78%)d0.00(0.06%)	1.230232851	-0.140520693 Hartree
38	BD(1)H11(C8) 11s(100.00%)	0.764055565	0.066973077 Hartree
39	BD(1)C15(H16) 15s(24.33%)p3.11(75.61%)d0.00(0.06%)	1.250935552	-0.129559102 Hartree
40	BD(1)H16(C15) 16s(100.00%)	0.744698836	0.097328965 Hartree
41	BD(1)C15(H17) 15s(23.73%)p3.21(76.20%)d0.00(0.07%)	1.230721388	-0.126983754 Hartree
42	BD(1)H17(C15) 17s(100.00%)	0.765376068	0.081263343 Hartree
43	BD(1)C15(H18) 15s(24.35%)p3.10(75.59%)d0.00(0.06%)	1.246704496	-0.129688573 Hartree
44	BD(1)H18(C15) 18s(100.00%)	0.747119769	0.093409551 Hartree
45	BD(1)C19(C20) 19s(27.47%)p2.64(72.48%)d0.00(0.05%)	1.018945927	-0.110177256 Hartree
46	BD(1)C20(C19) 20s(32.75%)p2.05(67.21%)d0.00(0.04%)	0.978640620	-0.093733381 Hartree
47	BD(1)C19(H25) 19s(23.41%)p3.27(76.53%)d0.00(0.06%)	1.249735704	-0.152576731 Hartree
48	BD(1)H25(C19) 25s(100.00%)	0.741490124	0.075598737 Hartree
49	BD(1)C19(H26) 19s(22.50%)p3.44(77.43%)d0.00(0.07%)	1.244629100	-0.150912433 Hartree
50	BD(1)H26(C19) 26s(100.00%)	0.742240597	0.071035434 Hartree
51	BD(1)C20(C21) 20s(38.39%)p1.60(61.57%)d0.00(0.04%)	1.018478171	-0.052896551 Hartree
52	BD(1)C21(C20) 21s(39.20%)p1.55(60.76%)d0.00(0.04%)	0.980736681	-0.025156245 Hartree
53	BD(2)C20(C21) 20s(0.43%)p99.99(99.50%)d0.16(0.07%)	0.994649389	-0.108933621 Hartree
54	BD(2)C21(C20) 21s(0.41%)p99.99(99.52%)d0.17(0.07%)	1.006014135	-0.113780348 Hartree
55	BD(1)C20(H24) 20s(28.40%)p2.52(71.54%)d0.00(0.06%)	1.224852622	-0.144046030 Hartree
56	BD(1)H24(C20) 24s(100.00%)	0.771550105	0.075388404 Hartree
57	BD(1)C21(H22) 21s(30.16%)p2.31(69.78%)d0.00(0.06%)	1.216661259	-0.137345464 Hartree
58	BD(1)H22(C21) 22s(100.00%)	0.776419042	0.074491995 Hartree
59	BD(1)C21(H23) 21s(30.24%)p2.30(69.70%)d0.00(0.06%)	1.214294864	-0.138759916 Hartree
60	BD(1)H23(C21) 23s(100.00%)	0.782330344	0.072614791 Hartree
61	CR(1)C1 s(100.00%)p0.00(0.00%)	1.998955704	-10.085883685 Hartree
62	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999020736	-10.063933934 Hartree
63	CR(1)C3 s(100.00%)p0.00(0.00%)	1.998905406	-10.033236751 Hartree
64	CR(1)C4 s(100.00%)p0.00(0.00%)	1.998807616	-10.037381215 Hartree
65	CR(1)C5 s(100.00%)p0.00(0.00%)	1.998861551	-10.069252855 Hartree
66	CR(1)C6 s(100.00%)p0.00(0.00%)	1.998893125	-10.178923742 Hartree
67	CR(1)O7 s(100.00%)p0.00(0.00%)	1.999918214	-18.933351177 Hartree
68	CR(1)C8 s(100.00%)p0.00(0.00%)	1.999375810	-10.060465847 Hartree
69	CR(1)C15 s(100.00%)p0.00(0.00%)	1.999402573	-10.047642921 Hartree
70	CR(1)C19 s(100.00%)p0.00(0.00%)	1.999168304	-10.071445542 Hartree
71	CR(1)C20 s(100.00%)p0.00(0.00%)	1.999099514	-10.057983156 Hartree
72	CR(1)C21 s(100.00%)p0.00(0.00%)	1.999083292	-10.053371201 Hartree
73	LP(1)O7 s(79.44%)p0.26(20.56%)d0.00(0.00%)	1.986590391	-0.794495062 Hartree
74	LP(2)O7 s(0.11%)p99.99(99.86%)d0.30(0.03%)	1.937753572	-0.231529625 Hartree
75	RY*(1)C1 s(0.42%)p99.99(94.57%)d12.07(5.02%)	0.004467598	1.099856422 Hartree
76	RY*(2)C1 s(0.58%)p99.99(94.71%)d8.06(4.71%)	0.003299377	0.976013603 Hartree
77	RY*(3)C1 s(0.06%)p99.99(90.96%)d99.99(8.99%)	0.001444740	1.012451072 Hartree
78	RY*(4)C1 s(31.03%)p0.08(2.57%)d2.14(66.40%)	0.000635328	1.821700123 Hartree
79	RY*(5)C1 s(18.74%)p0.02(0.46%)d4.31(80.80%)	0.000494752	1.979205047 Hartree
80	RY*(6)C1 s(2.34%)p1.31(3.08%)d40.34(94.57%)	0.000429023	2.190309586 Hartree
81	RY*(7)C1 s(0.86%)p6.24(5.34%)d99.99(93.80%)	0.000331491	2.209324455 Hartree
82	RY*(8)C1 s(36.47%)p0.03(0.94%)d1.72(62.59%)	0.000252763	1.962574750 Hartree
83	RY*(9)C1 s(10.09%)p0.74(7.49%)d8.17(82.42%)	0.000097738	2.137169555 Hartree
84	RY*(10)C1 s(99.42%)p0.00(0.07%)d0.01(0.51%)	0.000031769	4.263264300 Hartree
85	RY*(1)C2 s(0.05%)p99.99(91.57%)d99.99(8.37%)	0.004220886	1.160317756 Hartree
86	RY*(2)C2 s(0.95%)p97.78(93.37%)d5.94(5.68%)	0.003160394	0.836692604 Hartree
87	RY*(3)C2 s(1.35%)p70.13(95.02%)d2.67(3.62%)	0.002291099	0.769096756 Hartree
88	RY*(4)C2 s(96.90%)p0.02(1.47%)d0.02(1.63%)	0.001206502	1.056571796 Hartree
89	RY*(5)C2 s(1.05%)p3.59(3.78%)d90.50(95.17%)	0.000160525	2.025308543 Hartree
90	RY*(6)C2 s(5.31%)p0.30(1.59%)d17.55(93.10%)	0.000130912	2.266806305 Hartree
91	RY*(7)C2 s(3.48%)p1.99(6.93%)d25.71(89.58%)	0.000048509	2.316516514 Hartree
92	RY*(8)C2 s(90.46%)p0.01(0.80%)d0.10(8.74%)	0.000010865	4.049016681 Hartree
93	RY*(9)C2 s(0.36%)p7.35(2.62%)d99.99(97.03%)	0.000016441	2.060317245 Hartree
94	RY*(10)C2 s(0.16%)p18.21(2.98%)d99.99(96.86%)	0.000018232	1.999557698 Hartree
95	RY*(1)C3 s(0.04%)p99.99(93.14%)d99.99(6.82%)	0.005419127	1.240887904 Hartree
96	RY*(2)C3 s(0.07%)p99.99(98.55%)d19.53(1.38%)	0.003554621	0.702904214 Hartree
97	RY*(3)C3 s(4.42%)p12.40(54.85%)d9.21(40.72%)	0.001304192	1.194416691 Hartree
98	RY*(4)C3 s(93.25%)p0.03(3.02%)d0.04(3.73%)	0.000358549	1.211772286 Hartree
99	RY*(5)C3 s(2.24%)p6.37(14.26%)d37.33(83.51%)	0.000161383	2.065906922 Hartree
100	RY*(6)C3 s(10.59%)p1.93(20.44%)d6.51(68.97%)	0.000126627	2.175005128 Hartree
101	RY*(7)C3 s(59.95%)p0.05(3.17%)d0.62(36.87%)	0.000043497	3.215895161 Hartree
102	RY*(8)C3 s(7.67%)p0.82(6.26%)d11.23(86.08%)	0.000020322	2.389885775 Hartree
103	RY*(9)C3 s(21.33%)p0.17(3.64%)d3.52(75.03%)	0.000008014	2.472215528 Hartree
104	RY*(10)C3 s(0.43%)p6.58(2.85%)d99.99(96.72%)	0.000004083	1.877505097 Hartree
105	RY*(1)C4 s(0.06%)p99.99(91.92%)d99.99(8.02%)	0.005084249	1.275027429 Hartree
106	RY*(2)C4 s(0.03%)p99.99(98.32%)d47.58(1.65%)	0.002822875	0.748065777 Hartree
107	RY*(3)C4 s(0.19%)p99.99(54.46%)d99.99(45.35%)	0.001300913	1.223043374 Hartree
108	RY*(4)C4 s(93.32%)p0.02(1.42%)d0.06(5.26%)	0.000321242	1.188070048 Hartree
109	RY*(5)C4 s(1.63%)p26.07(42.45%)d34.35(55.93%)	0.000222724	1.403784397 Hartree
110	RY*(6)C4 s(3.57%)p0.42(1.50%)d26.56(94.93%)	0.000127363	2.366668700 Hartree
111	RY*(7)C4 s(79.85%)p0.00(0.04%)d0.25(20.11%)	0.000060482	3.792622195 Hartree
112	RY*(8)C4 s(3.56%)p2.08(7.40%)d24.98(89.04%)	0.000024466	2.314447425 Hartree
113	RY*(9)C4 s(5.14%)p0.35(1.79%)d18.09(93.07%)	0.000011916	2.041043428 Hartree
114	RY*(10)C4 s(12.65%)p0.07(0.89%)d6.84(86.46%)	0.000005546	2.260022555 Hartree
115	RY*(1)C5 s(6.51%)p13.68(88.99%)d0.69(4.50%)	0.004956261	1.157218096 Hartree
116	RY*(2)C5 s(2.10%)p44.61(93.67%)d2.01(4.23%)	0.003928512	0.985180706 Hartree
117	RY*(3)C5 s(1.61%)p52.91(85.43%)d8.03(12.96%)	0.001978388	0.882462426 Hartree
118	RY*(4)C5 s(66.29%)p0.06(4.28%)d0.44(29.43%)	0.000429164	1.439643503 Hartree
119	RY*(5)C5 s(0.19%)p53.82(10.16%)d99.99(89.65%)	0.000320342	1.848006057 Hartree
120	RY*(6)C5 s(14.25%)p0.37(5.31%)d5.64(80.44%)	0.000299869	2.123442923 Hartree
121	RY*(7)C5 s(1.41%)p2.09(2.95%)d67.68(95.64%)	0.000217791	1.940076599 Hartree
122	RY*(8)C5 s(20.85%)p0.37(7.76%)d3.42(71.39%)	0.000122522	2.236891186 Hartree
123	RY*(9)C5 s(0.35%)p0.91(0.32%)d99.99(99.34%)	0.000018396	2.309816742 Hartree
124	RY*(10)C5 s(86.51%)p0.01(1.25%)d0.14(12.24%)	0.000028383	3.966633498 Hartree
125	RY*(1)C6 s(5.28%)p17.59(92.95%)d0.33(1.76%)	0.009350451	0.850494642 Hartree
126	RY*(2)C6 s(0.93%)p98.14(91.11%)d8.58(7.97%)	0.006120295	0.946962045 Hartree
127	RY*(3)C6 s(0.19%)p99.99(81.93%)d95.10(17.88%)	0.004672302	0.959835523 Hartree
128	RY*(4)C6 s(67.48%)p0.07(4.54%)d0.41(27.98%)	0.001337498	1.492433259 Hartree
129	RY*(5)C6 s(18.50%)p0.44(8.13%)d3.97(73.38%)	0.001190428	1.946785133 Hartree
130	RY*(6)C6 s(3.44%)p1.21(4.15%)d26.84(92.41%)	0.000555505	2.045658642 Hartree
131	RY*(7)C6 s(5.69%)p0.42(2.40%)d16.16(91.92%)	0.000271568	2.083292821 Hartree
132	RY*(8)C6 s(16.68%)p0.72(12.09%)d4.27(71.23%)	0.000042743	2.169462020 Hartree
133	RY*(9)C6 s(13.03%)p0.06(0.74%)d6.62(86.23%)	0.000040328	2.488924373 Hartree
134	RY*(10)C6 s(68.99%)p0.03(2.12%)d0.42(28.89%)	0.000007080	3.532405371 Hartree
135	RY*(1)O7 s(0.09%)p99.99(95.99%)d45.31(3.92%)	0.001175105	1.132043815 Hartree
136	RY*(2)O7 s(31.46%)p1.95(61.50%)d0.22(7.03%)	0.000342057	1.289559944 Hartree
137	RY*(3)O7 s(42.92%)p0.85(36.43%)d0.48(20.65%)	0.000071974	1.682401934 Hartree
138	RY*(4)O7 s(2.02%)p42.58(86.08%)d5.88(11.89%)	0.000030524	1.122760560 Hartree
139	RY*(5)O7 s(98.10%)p0.02(1.81%)d0.00(0.09%)	0.000011103	3.614622533 Hartree
140	RY*(6)O7 s(1.92%)p2.10(4.02%)d49.01(94.06%)	0.000004975	2.127210687 Hartree
141	RY*(7)O7 s(3.02%)p0.55(1.65%)d31.56(95.33%)	0.000002903	1.876707655 Hartree
142	RY*(8)O7 s(3.24%)p0.57(1.84%)d29.33(94.92%)	0.000005803	2.028480677 Hartree
143	RY*(9)O7 s(16.73%)p0.54(9.08%)d4.43(74.19%)	0.000004578	1.973602693 Hartree
144	RY*(10)O7 s(0.48%)p3.78(1.81%)d99.99(97.71%)	0.000004154	1.969890295 Hartree
145	RY*(1)C8 s(0.11%)p99.99(96.33%)d31.42(3.56%)	0.003472898	0.764557875 Hartree
146	RY*(2)C8 s(6.53%)p8.41(54.93%)d5.90(38.54%)	0.000752547	1.207505982 Hartree
147	RY*(3)C8 s(9.98%)p7.24(72.32%)d1.77(17.70%)	0.000613220	0.901541352 Hartree
148	RY*(4)C8 s(26.72%)p0.16(4.28%)d2.58(69.00%)	0.000070385	1.898442584 Hartree
149	RY*(5)C8 s(3.97%)p9.78(38.78%)d14.43(57.25%)	0.000032681	1.492250920 Hartree
150	RY*(6)C8 s(11.20%)p1.60(17.94%)d6.32(70.86%)	0.000018398	1.798615298 Hartree
151	RY*(7)C8 s(95.04%)p0.01(0.74%)d0.04(4.21%)	0.000005670	4.117807265 Hartree
152	RY*(8)C8 s(34.20%)p0.25(8.54%)d1.67(57.26%)	0.000005619	1.654546940 Hartree
153	RY*(9)C8 s(10.27%)p0.26(2.72%)d8.47(87.01%)	0.000007645	1.934683181 Hartree
154	RY*(10)C8 s(1.97%)p1.86(3.66%)d47.99(94.38%)	0.000007466	1.965530716 Hartree
155	RY*(1)H9 s(100.00%)	0.001022997	0.659708241 Hartree
156	RY*(1)H10 s(100.00%)	0.001552837	0.672049176 Hartree
157	RY*(1)H11 s(100.00%)	0.000873664	0.661191729 Hartree
158	RY*(1)H12 s(100.00%)	0.001281766	0.579652306 Hartree
159	RY*(1)H13 s(100.00%)	0.001182256	0.573693264 Hartree
160	RY*(1)H14 s(100.00%)	0.000990112	0.611416828 Hartree
161	RY*(1)C15 s(0.75%)p99.99(94.99%)d5.64(4.26%)	0.003281272	0.842319896 Hartree
162	RY*(2)C15 s(0.70%)p99.99(92.26%)d10.07(7.04%)	0.002743791	0.868893270 Hartree
163	RY*(3)C15 s(43.47%)p1.25(54.37%)d0.05(2.15%)	0.000886322	0.979705264 Hartree
164	RY*(4)C15 s(38.60%)p0.67(25.75%)d0.92(35.65%)	0.000234272	1.526778270 Hartree
165	RY*(5)C15 s(15.35%)p1.43(21.97%)d4.08(62.68%)	0.000095460	1.737225152 Hartree
166	RY*(6)C15 s(3.01%)p0.42(1.26%)d31.78(95.72%)	0.000021407	2.193892766 Hartree
167	RY*(7)C15 s(5.46%)p0.16(0.87%)d17.17(93.67%)	0.000021006	2.209777065 Hartree
168	RY*(8)C15 s(1.16%)p1.26(1.46%)d84.14(97.39%)	0.000015560	1.968327912 Hartree
169	RY*(9)C15 s(1.60%)p3.55(5.69%)d57.77(92.70%)	0.000019829	1.939650037 Hartree
170	RY*(10)C15 s(89.94%)p0.02(1.55%)d0.09(8.51%)	0.000001521	3.841186608 Hartree
171	RY*(1)H16 s(100.00%)	0.001288271	0.693923095 Hartree
172	RY*(1)H17 s(100.00%)	0.001080755	0.711323784 Hartree
173	RY*(1)H18 s(100.00%)	0.000996648	0.680390131 Hartree
174	RY*(1)C19 s(0.43%)p99.99(95.51%)d9.37(4.05%)	0.005958879	1.060909031 Hartree
175	RY*(2)C19 s(6.82%)p12.07(82.37%)d1.58(10.81%)	0.002309911	0.900383811 Hartree
176	RY*(3)C19 s(42.08%)p1.12(47.07%)d0.26(10.85%)	0.000836229	1.117857815 Hartree
177	RY*(4)C19 s(28.32%)p1.53(43.28%)d1.00(28.40%)	0.000758025	1.268400972 Hartree
178	RY*(5)C19 s(15.78%)p0.08(1.33%)d5.25(82.88%)	0.000302743	2.003477625 Hartree
179	RY*(6)C19 s(0.99%)p6.94(6.84%)d93.50(92.17%)	0.000170501	2.042239850 Hartree
180	RY*(7)C19 s(11.56%)p1.56(18.09%)d6.08(70.35%)	0.000077777	1.969041545 Hartree
181	RY*(8)C19 s(8.81%)p0.37(3.30%)d9.98(87.89%)	0.000023878	2.273625815 Hartree
182	RY*(9)C19 s(6.16%)p0.23(1.44%)d15.00(92.40%)	0.000024657	2.177323888 Hartree
183	RY*(10)C19 s(79.05%)p0.01(0.98%)d0.25(19.97%)	0.000007415	3.726030710 Hartree
184	RY*(1)C20 s(1.17%)p76.08(88.84%)d8.56(10.00%)	0.004005225	1.173795544 Hartree
185	RY*(2)C20 s(1.24%)p77.92(96.79%)d1.58(1.97%)	0.003109574	0.755867006 Hartree
186	RY*(3)C20 s(10.50%)p7.46(78.33%)d1.06(11.17%)	0.002196603	0.852148850 Hartree
187	RY*(4)C20 s(74.69%)p0.08(6.04%)d0.26(19.27%)	0.000564401	1.258906179 Hartree
188	RY*(5)C20 s(16.73%)p0.11(1.90%)d4.86(81.37%)	0.000126505	2.373359449 Hartree
189	RY*(6)C20 s(18.51%)p0.52(9.61%)d3.88(71.88%)	0.000048171	2.412192137 Hartree
190	RY*(7)C20 s(32.29%)p0.36(11.64%)d1.74(56.06%)	0.000020754	2.446030496 Hartree
191	RY*(8)C20 s(4.86%)p0.14(0.70%)d19.45(94.44%)	0.000012741	1.983410881 Hartree
192	RY*(9)C20 s(1.66%)p0.20(0.33%)d59.13(98.02%)	0.000016084	2.229496539 Hartree
193	RY*(10)C20 s(38.37%)p0.16(6.00%)d1.45(55.63%)	0.000004982	2.860974440 Hartree
194	RY*(1)C21 s(0.26%)p99.99(92.20%)d28.73(7.54%)	0.003911946	1.112837894 Hartree
195	RY*(2)C21 s(16.07%)p5.20(83.57%)d0.02(0.36%)	0.001205703	0.649536330 Hartree
196	RY*(3)C21 s(0.25%)p99.99(94.59%)d20.63(5.16%)	0.000142982	0.651316187 Hartree
197	RY*(4)C21 s(56.14%)p0.09(5.15%)d0.69(38.71%)	0.000025885	1.435826809 Hartree
198	RY*(5)C21 s(2.45%)p1.77(4.33%)d38.13(93.23%)	0.000016727	2.244302761 Hartree
199	RY*(6)C21 s(89.90%)p0.05(4.49%)d0.06(5.61%)	0.000000810	3.735302235 Hartree
200	RY*(7)C21 s(3.02%)p1.64(4.97%)d30.42(92.00%)	0.000001116	1.820032777 Hartree
201	RY*(8)C21 s(12.91%)p0.19(2.42%)d6.56(84.67%)	0.000002875	1.800706256 Hartree
202	RY*(9)C21 s(6.28%)p1.05(6.62%)d13.87(87.10%)	0.000002665	2.014349335 Hartree
203	RY*(10)C21 s(12.72%)p0.15(1.89%)d6.71(85.39%)	0.000005205	1.951303804 Hartree
204	RY*(1)H22 s(100.00%)	0.000686486	0.607639167 Hartree
205	RY*(1)H23 s(100.00%)	0.000875738	0.622426768 Hartree
206	RY*(1)H24 s(100.00%)	0.001189520	0.622527966 Hartree
207	RY*(1)H25 s(100.00%)	0.001750562	0.674924036 Hartree
208	RY*(1)H26 s(100.00%)	0.001441717	0.670131885 Hartree

Natural Bond Orbitals

Display Range		- / 208
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	12069, 12070	1.959670600	-0.602358363 Hartree
2	BD(1)C1-C6	12071, 12072	1.974423016	-0.625038940 Hartree
3	BD(1)C1-C15	12073, 12074	1.969483640	-0.584321193 Hartree
4	BD(1)C1-C19	12075, 12076	1.933667772	-0.597407280 Hartree
5	BD(1)C2-C3	12077, 12078	1.980295934	-0.738602792 Hartree
6	BD(2)C2-C3	12079, 12080	1.861163429	-0.273666508 Hartree
7	BD(1)C2-H14	12081, 12082	1.980987342	-0.522313281 Hartree
8	BD(1)C3-C4	12083, 12084	1.975308438	-0.743137600 Hartree
9	BD(1)C3-H13	12085, 12086	1.974047835	-0.512769671 Hartree
10	BD(1)C4-C5	12087, 12088	1.973848652	-0.742220312 Hartree
11	BD(2)C4-C5	12089, 12090	1.785748660	-0.274711399 Hartree
12	BD(1)C4-H12	12091, 12092	1.973286826	-0.517743363 Hartree
13	BD(1)C5-C6	12093, 12094	1.978739207	-0.636049582 Hartree
14	BD(1)C5-C8	12095, 12096	1.983162431	-0.628279622 Hartree
15	BD(1)C6-O7	12097, 12098	1.992123684	-0.686115385 Hartree
16	BD(2)C6-O7	12099, 12100	1.955630670	-0.295842126 Hartree
17	BD(1)C8-H9	12101, 12102	1.977934945	-0.489447070 Hartree
18	BD(1)C8-H10	12103, 12104	1.977257202	-0.484525947 Hartree
19	BD(1)C8-H11	12105, 12106	1.989245701	-0.495263636 Hartree
20	BD(1)C15-H16	12107, 12108	1.989242950	-0.475542054 Hartree
21	BD(1)C15-H17	12109, 12110	1.987909130	-0.481266209 Hartree
22	BD(1)C15-H18	12111, 12112	1.989267786	-0.476988791 Hartree
23	BD(1)C19-C20	12113, 12114	1.979395726	-0.624699496 Hartree
24	BD(1)C19-H25	12115, 12116	1.977897635	-0.495604499 Hartree
25	BD(1)C19-H26	12117, 12118	1.972831095	-0.494624628 Hartree
26	BD(1)C20-C21	12119, 12120	1.990621238	-0.732308824 Hartree
27	BD(2)C20-C21	12121, 12122	1.974903705	-0.274007455 Hartree
28	BD(1)C20-H24	12123, 12124	1.978781763	-0.514768991 Hartree
29	BD(1)C21-H22	12125, 12126	1.986003969	-0.515098812 Hartree
30	BD(1)C21-H23	12127, 12128	1.986455003	-0.516284974 Hartree
31	CR(1)C1	12129	1.998955704	-10.085883685 Hartree
32	CR(1)C2	12130	1.999020736	-10.063933934 Hartree
33	CR(1)C3	12131	1.998905406	-10.033236751 Hartree
34	CR(1)C4	12132	1.998807616	-10.037381215 Hartree
35	CR(1)C5	12133	1.998861551	-10.069252855 Hartree
36	CR(1)C6	12134	1.998893125	-10.178923742 Hartree
37	CR(1)O7	12135	1.999918214	-18.933351177 Hartree
38	CR(1)C8	12136	1.999375810	-10.060465847 Hartree
39	CR(1)C15	12137	1.999402573	-10.047642921 Hartree
40	CR(1)C19	12138	1.999168304	-10.071445542 Hartree
41	CR(1)C20	12139	1.999099514	-10.057983156 Hartree
42	CR(1)C21	12140	1.999083292	-10.053371201 Hartree
43	LP(1)O7	12141	1.986590391	-0.794495062 Hartree
44	LP(2)O7	12142	1.937753572	-0.231529625 Hartree
45	RY*(1)C1	12143	0.004467598	1.099856422 Hartree
46	RY*(2)C1	12144	0.003299377	0.976013603 Hartree
47	RY*(3)C1	12145	0.001444740	1.012451072 Hartree
48	RY*(4)C1	12146	0.000635328	1.821700123 Hartree
49	RY*(5)C1	12147	0.000494752	1.979205047 Hartree
50	RY*(6)C1	12148	0.000429023	2.190309586 Hartree
51	RY*(7)C1	12149	0.000331491	2.209324455 Hartree
52	RY*(8)C1	12150	0.000252763	1.962574750 Hartree
53	RY*(9)C1	12151	0.000097738	2.137169555 Hartree
54	RY*(10)C1	12152	0.000031769	4.263264300 Hartree
55	RY*(1)C2	12153	0.004220886	1.160317756 Hartree
56	RY*(2)C2	12154	0.003160394	0.836692604 Hartree
57	RY*(3)C2	12155	0.002291099	0.769096756 Hartree
58	RY*(4)C2	12156	0.001206502	1.056571796 Hartree
59	RY*(5)C2	12157	0.000160525	2.025308543 Hartree
60	RY*(6)C2	12158	0.000130912	2.266806305 Hartree
61	RY*(7)C2	12159	0.000048509	2.316516514 Hartree
62	RY*(8)C2	12160	0.000010865	4.049016681 Hartree
63	RY*(9)C2	12161	0.000016441	2.060317245 Hartree
64	RY*(10)C2	12162	0.000018232	1.999557698 Hartree
65	RY*(1)C3	12163	0.005419127	1.240887904 Hartree
66	RY*(2)C3	12164	0.003554621	0.702904214 Hartree
67	RY*(3)C3	12165	0.001304192	1.194416691 Hartree
68	RY*(4)C3	12166	0.000358549	1.211772286 Hartree
69	RY*(5)C3	12167	0.000161383	2.065906922 Hartree
70	RY*(6)C3	12168	0.000126627	2.175005128 Hartree
71	RY*(7)C3	12169	0.000043497	3.215895161 Hartree
72	RY*(8)C3	12170	0.000020322	2.389885775 Hartree
73	RY*(9)C3	12171	0.000008014	2.472215528 Hartree
74	RY*(10)C3	12172	0.000004083	1.877505097 Hartree
75	RY*(1)C4	12173	0.005084249	1.275027429 Hartree
76	RY*(2)C4	12174	0.002822875	0.748065777 Hartree
77	RY*(3)C4	12175	0.001300913	1.223043374 Hartree
78	RY*(4)C4	12176	0.000321242	1.188070048 Hartree
79	RY*(5)C4	12177	0.000222724	1.403784397 Hartree
80	RY*(6)C4	12178	0.000127363	2.366668700 Hartree
81	RY*(7)C4	12179	0.000060482	3.792622195 Hartree
82	RY*(8)C4	12180	0.000024466	2.314447425 Hartree
83	RY*(9)C4	12181	0.000011916	2.041043428 Hartree
84	RY*(10)C4	12182	0.000005546	2.260022555 Hartree
85	RY*(1)C5	12183	0.004956261	1.157218096 Hartree
86	RY*(2)C5	12184	0.003928512	0.985180706 Hartree
87	RY*(3)C5	12185	0.001978388	0.882462426 Hartree
88	RY*(4)C5	12186	0.000429164	1.439643503 Hartree
89	RY*(5)C5	12187	0.000320342	1.848006057 Hartree
90	RY*(6)C5	12188	0.000299869	2.123442923 Hartree
91	RY*(7)C5	12189	0.000217791	1.940076599 Hartree
92	RY*(8)C5	12190	0.000122522	2.236891186 Hartree
93	RY*(9)C5	12191	0.000018396	2.309816742 Hartree
94	RY*(10)C5	12192	0.000028383	3.966633498 Hartree
95	RY*(1)C6	12193	0.009350451	0.850494642 Hartree
96	RY*(2)C6	12194	0.006120295	0.946962045 Hartree
97	RY*(3)C6	12195	0.004672302	0.959835523 Hartree
98	RY*(4)C6	12196	0.001337498	1.492433259 Hartree
99	RY*(5)C6	12197	0.001190428	1.946785133 Hartree
100	RY*(6)C6	12198	0.000555505	2.045658642 Hartree
101	RY*(7)C6	12199	0.000271568	2.083292821 Hartree
102	RY*(8)C6	12200	0.000042743	2.169462020 Hartree
103	RY*(9)C6	12201	0.000040328	2.488924373 Hartree
104	RY*(10)C6	12202	0.000007080	3.532405371 Hartree
105	RY*(1)O7	12203	0.001175105	1.132043815 Hartree
106	RY*(2)O7	12204	0.000342057	1.289559944 Hartree
107	RY*(3)O7	12205	0.000071974	1.682401934 Hartree
108	RY*(4)O7	12206	0.000030524	1.122760560 Hartree
109	RY*(5)O7	12207	0.000011103	3.614622533 Hartree
110	RY*(6)O7	12208	0.000004975	2.127210687 Hartree
111	RY*(7)O7	12209	0.000002903	1.876707655 Hartree
112	RY*(8)O7	12210	0.000005803	2.028480677 Hartree
113	RY*(9)O7	12211	0.000004578	1.973602693 Hartree
114	RY*(10)O7	12212	0.000004154	1.969890295 Hartree
115	RY*(1)C8	12213	0.003472898	0.764557875 Hartree
116	RY*(2)C8	12214	0.000752547	1.207505982 Hartree
117	RY*(3)C8	12215	0.000613220	0.901541352 Hartree
118	RY*(4)C8	12216	0.000070385	1.898442584 Hartree
119	RY*(5)C8	12217	0.000032681	1.492250920 Hartree
120	RY*(6)C8	12218	0.000018398	1.798615298 Hartree
121	RY*(7)C8	12219	0.000005670	4.117807265 Hartree
122	RY*(8)C8	12220	0.000005619	1.654546940 Hartree
123	RY*(9)C8	12221	0.000007645	1.934683181 Hartree
124	RY*(10)C8	12222	0.000007466	1.965530716 Hartree
125	RY*(1)H9	12223	0.001022997	0.659708241 Hartree
126	RY*(1)H10	12224	0.001552837	0.672049176 Hartree
127	RY*(1)H11	12225	0.000873664	0.661191729 Hartree
128	RY*(1)H12	12226	0.001281766	0.579652306 Hartree
129	RY*(1)H13	12227	0.001182256	0.573693264 Hartree
130	RY*(1)H14	12228	0.000990112	0.611416828 Hartree
131	RY*(1)C15	12229	0.003281272	0.842319896 Hartree
132	RY*(2)C15	12230	0.002743791	0.868893270 Hartree
133	RY*(3)C15	12231	0.000886322	0.979705264 Hartree
134	RY*(4)C15	12232	0.000234272	1.526778270 Hartree
135	RY*(5)C15	12233	0.000095460	1.737225152 Hartree
136	RY*(6)C15	12234	0.000021407	2.193892766 Hartree
137	RY*(7)C15	12235	0.000021006	2.209777065 Hartree
138	RY*(8)C15	12236	0.000015560	1.968327912 Hartree
139	RY*(9)C15	12237	0.000019829	1.939650037 Hartree
140	RY*(10)C15	12238	0.000001521	3.841186608 Hartree
141	RY*(1)H16	12239	0.001288271	0.693923095 Hartree
142	RY*(1)H17	12240	0.001080755	0.711323784 Hartree
143	RY*(1)H18	12241	0.000996648	0.680390131 Hartree
144	RY*(1)C19	12242	0.005958879	1.060909031 Hartree
145	RY*(2)C19	12243	0.002309911	0.900383811 Hartree
146	RY*(3)C19	12244	0.000836229	1.117857815 Hartree
147	RY*(4)C19	12245	0.000758025	1.268400972 Hartree
148	RY*(5)C19	12246	0.000302743	2.003477625 Hartree
149	RY*(6)C19	12247	0.000170501	2.042239850 Hartree
150	RY*(7)C19	12248	0.000077777	1.969041545 Hartree
151	RY*(8)C19	12249	0.000023878	2.273625815 Hartree
152	RY*(9)C19	12250	0.000024657	2.177323888 Hartree
153	RY*(10)C19	12251	0.000007415	3.726030710 Hartree
154	RY*(1)C20	12252	0.004005225	1.173795544 Hartree
155	RY*(2)C20	12253	0.003109574	0.755867006 Hartree
156	RY*(3)C20	12254	0.002196603	0.852148850 Hartree
157	RY*(4)C20	12255	0.000564401	1.258906179 Hartree
158	RY*(5)C20	12256	0.000126505	2.373359449 Hartree
159	RY*(6)C20	12257	0.000048171	2.412192137 Hartree
160	RY*(7)C20	12258	0.000020754	2.446030496 Hartree
161	RY*(8)C20	12259	0.000012741	1.983410881 Hartree
162	RY*(9)C20	12260	0.000016084	2.229496539 Hartree
163	RY*(10)C20	12261	0.000004982	2.860974440 Hartree
164	RY*(1)C21	12262	0.003911946	1.112837894 Hartree
165	RY*(2)C21	12263	0.001205703	0.649536330 Hartree
166	RY*(3)C21	12264	0.000142982	0.651316187 Hartree
167	RY*(4)C21	12265	0.000025885	1.435826809 Hartree
168	RY*(5)C21	12266	0.000016727	2.244302761 Hartree
169	RY*(6)C21	12267	0.000000810	3.735302235 Hartree
170	RY*(7)C21	12268	0.000001116	1.820032777 Hartree
171	RY*(8)C21	12269	0.000002875	1.800706256 Hartree
172	RY*(9)C21	12270	0.000002665	2.014349335 Hartree
173	RY*(10)C21	12271	0.000005205	1.951303804 Hartree
174	RY*(1)H22	12272	0.000686486	0.607639167 Hartree
175	RY*(1)H23	12273	0.000875738	0.622426768 Hartree
176	RY*(1)H24	12274	0.001189520	0.622527966 Hartree
177	RY*(1)H25	12275	0.001750562	0.674924036 Hartree
178	RY*(1)H26	12276	0.001441717	0.670131885 Hartree
179	BD*(1)C1-C2		0.031494580	0.362877175 Hartree
180	BD*(1)C1-C6		0.045995917	0.360306761 Hartree
181	BD*(1)C1-C15		0.018188663	0.357264084 Hartree
182	BD*(1)C1-C19		0.034882306	0.343063479 Hartree
183	BD*(1)C2-C3		0.015901260	0.655885447 Hartree
184	BD*(2)C2-C3		0.117267518	0.043279069 Hartree
185	BD*(1)C2-H14		0.012403357	0.441906134 Hartree
186	BD*(1)C3-C4		0.020381565	0.652553012 Hartree
187	BD*(1)C3-H13		0.017933512	0.433194397 Hartree
188	BD*(1)C4-C5		0.023793412	0.656135488 Hartree
189	BD*(2)C4-C5		0.171380493	0.052187009 Hartree
190	BD*(1)C4-H12		0.019230985	0.429597532 Hartree
191	BD*(1)C5-C6		0.046361703	0.388636878 Hartree
192	BD*(1)C5-C8		0.014109104	0.422331480 Hartree
193	BD*(1)C6-O7		0.017432265	0.229373346 Hartree
194	BD*(2)C6-O7		0.177093712	-0.043423890 Hartree
195	BD*(1)C8-H9		0.008446423	0.424009258 Hartree
196	BD*(1)C8-H10		0.009890506	0.434034817 Hartree
197	BD*(1)C8-H11		0.005042714	0.421716019 Hartree
198	BD*(1)C15-H16		0.006391438	0.443311917 Hartree
199	BD*(1)C15-H17		0.008188326	0.435545797 Hartree
200	BD*(1)C15-H18		0.004556479	0.440709769 Hartree
201	BD*(1)C19-C20		0.018190821	0.420788859 Hartree
202	BD*(1)C19-H25		0.013328192	0.418626505 Hartree
203	BD*(1)C19-H26		0.014038602	0.414747629 Hartree
204	BD*(1)C20-C21		0.008593613	0.654256029 Hartree
205	BD*(2)C20-C21		0.025759819	0.051293486 Hartree
206	BD*(1)C20-H24		0.017620964	0.446111365 Hartree
207	BD*(1)C21-H22		0.007076331	0.452245344 Hartree
208	BD*(1)C21-H23		0.010170204	0.450139849 Hartree

Quote

A SLIP OF THE FOOT YOU MAY SOON RECOVER, BUT A SLIP OF THE TONGUE YOU MAY NEVER GET OVER. -- BEN FRANKLIN

WebMO Job Summary

610706: 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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