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	-502.021147176 Hartree
Dipole Moment	2.0134 Debye
Server	default (2770167)
CPU time	300.2 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	1.5321368	0.05110658254
b	0.8556818	0.02854247254
c	0.6043323	0.02015835568

Molecular Orbitals

Display Range		- / 208
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.17659 Hartree
2	-	2	-10.27883 Hartree
3	-	2	-10.25394 Hartree
4	-	2	-10.24875 Hartree
5	-	2	-10.24339 Hartree
6	-	2	-10.20524 Hartree
7	-	2	-10.20286 Hartree
8	-	2	-10.19318 Hartree
9	-	2	-10.19084 Hartree
10	-	2	-10.19036 Hartree
11	-	2	-10.17609 Hartree
12	-	2	-10.11174 Hartree
13	-	2	-1.14823 Hartree
14	-	2	-1.01114 Hartree
15	-	2	-0.84156 Hartree
16	-	2	-0.78945 Hartree
17	-	2	-0.75832 Hartree
18	-	2	-0.75370 Hartree
19	-	2	-0.71520 Hartree
20	-	2	-0.67800 Hartree
21	-	2	-0.63217 Hartree
22	-	2	-0.59348 Hartree
23	-	2	-0.55967 Hartree
24	-	2	-0.54483 Hartree
25	-	2	-0.51756 Hartree
26	-	2	-0.49812 Hartree
27	-	2	-0.48632 Hartree
28	-	2	-0.45919 Hartree
29	-	2	-0.44939 Hartree
30	-	2	-0.43480 Hartree
31	-	2	-0.41952 Hartree
32	-	2	-0.41406 Hartree
33	-	2	-0.40237 Hartree
34	-	2	-0.38977 Hartree
35	-	2	-0.37938 Hartree
36	-	2	-0.36809 Hartree
37	-	2	-0.35578 Hartree
38	-	2	-0.34182 Hartree
39	-	2	-0.32900 Hartree
40	-	2	-0.30978 Hartree
41	-	2	-0.29622 Hartree
42	-	2	-0.23480 Hartree
43	-	2	-0.21911 Hartree
44	-	2	-0.10795 Hartree
45	-	0	-0.00692 Hartree
46	-	0	0.00405 Hartree
47	-	0	0.03705 Hartree
48	-	0	0.06440 Hartree
49	-	0	0.07326 Hartree
50	-	0	0.09833 Hartree
51	-	0	0.11525 Hartree
52	-	0	0.12907 Hartree
53	-	0	0.13523 Hartree
54	-	0	0.14146 Hartree
55	-	0	0.14864 Hartree
56	-	0	0.16232 Hartree
57	-	0	0.16699 Hartree
58	-	0	0.16889 Hartree
59	-	0	0.17360 Hartree
60	-	0	0.18966 Hartree
61	-	0	0.20213 Hartree
62	-	0	0.20468 Hartree
63	-	0	0.22165 Hartree
64	-	0	0.24170 Hartree
65	-	0	0.24684 Hartree
66	-	0	0.28005 Hartree
67	-	0	0.30844 Hartree
68	-	0	0.31318 Hartree
69	-	0	0.32477 Hartree
70	-	0	0.34549 Hartree
71	-	0	0.35498 Hartree
72	-	0	0.37787 Hartree
73	-	0	0.45242 Hartree
74	-	0	0.46228 Hartree
75	-	0	0.48416 Hartree
76	-	0	0.51419 Hartree
77	-	0	0.52601 Hartree
78	-	0	0.53046 Hartree
79	-	0	0.54275 Hartree
80	-	0	0.54813 Hartree
81	-	0	0.56063 Hartree
82	-	0	0.57093 Hartree
83	-	0	0.58737 Hartree
84	-	0	0.59072 Hartree
85	-	0	0.59742 Hartree
86	-	0	0.60629 Hartree
87	-	0	0.61451 Hartree
88	-	0	0.62587 Hartree
89	-	0	0.63644 Hartree
90	-	0	0.65936 Hartree
91	-	0	0.67937 Hartree
92	-	0	0.70343 Hartree
93	-	0	0.70852 Hartree
94	-	0	0.71163 Hartree
95	-	0	0.72266 Hartree
96	-	0	0.74516 Hartree
97	-	0	0.75443 Hartree
98	-	0	0.77572 Hartree
99	-	0	0.80205 Hartree
100	-	0	0.80816 Hartree
101	-	0	0.81686 Hartree
102	-	0	0.82201 Hartree
103	-	0	0.82910 Hartree
104	-	0	0.84232 Hartree
105	-	0	0.87229 Hartree
106	-	0	0.87375 Hartree
107	-	0	0.88213 Hartree
108	-	0	0.89484 Hartree
109	-	0	0.90287 Hartree
110	-	0	0.91108 Hartree
111	-	0	0.94023 Hartree
112	-	0	0.94158 Hartree
113	-	0	0.95977 Hartree
114	-	0	0.96965 Hartree
115	-	0	0.98800 Hartree
116	-	0	0.99960 Hartree
117	-	0	1.05572 Hartree
118	-	0	1.06064 Hartree
119	-	0	1.09337 Hartree
120	-	0	1.11752 Hartree
121	-	0	1.13502 Hartree
122	-	0	1.15554 Hartree
123	-	0	1.17717 Hartree
124	-	0	1.20766 Hartree
125	-	0	1.21470 Hartree
126	-	0	1.25301 Hartree
127	-	0	1.27465 Hartree
128	-	0	1.28543 Hartree
129	-	0	1.34069 Hartree
130	-	0	1.35224 Hartree
131	-	0	1.37579 Hartree
132	-	0	1.38484 Hartree
133	-	0	1.42501 Hartree
134	-	0	1.45979 Hartree
135	-	0	1.46988 Hartree
136	-	0	1.47855 Hartree
137	-	0	1.49277 Hartree
138	-	0	1.53119 Hartree
139	-	0	1.53533 Hartree
140	-	0	1.57048 Hartree
141	-	0	1.64578 Hartree
142	-	0	1.69772 Hartree
143	-	0	1.70731 Hartree
144	-	0	1.76002 Hartree
145	-	0	1.78352 Hartree
146	-	0	1.79495 Hartree
147	-	0	1.80760 Hartree
148	-	0	1.82785 Hartree
149	-	0	1.84763 Hartree
150	-	0	1.85595 Hartree
151	-	0	1.88622 Hartree
152	-	0	1.90166 Hartree
153	-	0	1.92345 Hartree
154	-	0	1.93186 Hartree
155	-	0	1.93778 Hartree
156	-	0	1.95652 Hartree
157	-	0	1.98953 Hartree
158	-	0	2.02208 Hartree
159	-	0	2.05272 Hartree
160	-	0	2.07223 Hartree
161	-	0	2.08812 Hartree
162	-	0	2.11168 Hartree
163	-	0	2.15296 Hartree
164	-	0	2.15920 Hartree
165	-	0	2.17417 Hartree
166	-	0	2.20506 Hartree
167	-	0	2.22237 Hartree
168	-	0	2.23518 Hartree
169	-	0	2.25297 Hartree
170	-	0	2.26966 Hartree
171	-	0	2.28710 Hartree
172	-	0	2.31756 Hartree
173	-	0	2.32801 Hartree
174	-	0	2.34887 Hartree
175	-	0	2.35858 Hartree
176	-	0	2.38818 Hartree
177	-	0	2.41013 Hartree
178	-	0	2.47216 Hartree
179	-	0	2.51006 Hartree
180	-	0	2.53763 Hartree
181	-	0	2.59137 Hartree
182	-	0	2.61448 Hartree
183	-	0	2.63322 Hartree
184	-	0	2.67019 Hartree
185	-	0	2.71093 Hartree
186	-	0	2.73585 Hartree
187	-	0	2.76259 Hartree
188	-	0	2.78410 Hartree
189	-	0	2.80838 Hartree
190	-	0	2.81546 Hartree
191	-	0	2.84705 Hartree
192	-	0	2.87641 Hartree
193	-	0	3.00944 Hartree
194	-	0	3.11766 Hartree
195	-	0	3.32216 Hartree
196	-	0	3.38379 Hartree
197	-	0	4.07080 Hartree
198	-	0	4.08393 Hartree
199	-	0	4.12739 Hartree
200	-	0	4.16896 Hartree
201	-	0	4.27129 Hartree
202	-	0	4.31777 Hartree
203	-	0	4.34765 Hartree
204	-	0	4.38429 Hartree
205	-	0	4.41729 Hartree
206	-	0	4.49070 Hartree
207	-	0	4.58014 Hartree
208	-	0	4.75961 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.44588
2	C	-0.10117
3	C	0.31889
4	C	-0.06485
5	C	-0.23735
6	C	-0.23294
7	C	-0.23820
8	H	0.22926
9	H	0.23628
10	H	0.23935
11	C	-0.68720
12	H	0.25436
13	H	0.23937
14	H	0.24068
15	O	-0.56259
16	C	-0.07596
17	C	-0.23806
18	C	-0.87551
19	H	0.23403
20	H	0.25907
21	H	0.26024
22	H	0.23234
23	H	0.25598
24	H	0.30384
25	H	0.22712
26	H	0.22889

Natural Atomic Orbitals

Display Range		- / 208
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999055458	-10.099362931 Hartree
2	C1 Val(2S)	1.024041679	-0.264717159 Hartree
3	C1 Ryd(3S)	0.002523879	1.610346796 Hartree
4	C1 Ryd(4S)	0.000163367	4.313514848 Hartree
5	C1 Val(2p)	1.049519174	-0.139474044 Hartree
6	C1 Ryd(3p)	0.002199669	0.758424726 Hartree
7	C1 Val(2p)	1.227069514	-0.153941568 Hartree
8	C1 Ryd(3p)	0.005656339	1.126307167 Hartree
9	C1 Val(2p)	1.124525399	-0.124611067 Hartree
10	C1 Ryd(3p)	0.003902795	0.648674629 Hartree
11	C1 Ryd(3d)	0.001181751	2.317547185 Hartree
12	C1 Ryd(3d)	0.001834793	2.057101642 Hartree
13	C1 Ryd(3d)	0.000823747	2.084343256 Hartree
14	C1 Ryd(3d)	0.001627885	2.327863593 Hartree
15	C1 Ryd(3d)	0.001753178	2.222458830 Hartree
16	C2 Cor(1S)	1.998978821	-10.060440615 Hartree
17	C2 Val(2S)	0.895540795	-0.154890147 Hartree
18	C2 Ryd(3S)	0.002293240	1.122183478 Hartree
19	C2 Ryd(4S)	0.000039739	4.295046037 Hartree
20	C2 Val(2p)	1.043809480	-0.046757817 Hartree
21	C2 Ryd(3p)	0.004452853	1.232441234 Hartree
22	C2 Val(2p)	1.099329920	-0.062303399 Hartree
23	C2 Ryd(3p)	0.006863819	1.116926558 Hartree
24	C2 Val(2p)	1.043990819	-0.100594597 Hartree
25	C2 Ryd(3p)	0.002946573	0.747038175 Hartree
26	C2 Ryd(3d)	0.000652366	2.460737746 Hartree
27	C2 Ryd(3d)	0.000562860	1.945755688 Hartree
28	C2 Ryd(3d)	0.000589379	1.953096732 Hartree
29	C2 Ryd(3d)	0.000656180	2.435613985 Hartree
30	C2 Ryd(3d)	0.000461131	2.321171722 Hartree
31	C3 Cor(1S)	1.998415360	-10.122788656 Hartree
32	C3 Val(2S)	0.852253085	-0.155245532 Hartree
33	C3 Ryd(3S)	0.001032588	1.162804094 Hartree
34	C3 Ryd(4S)	0.000095046	4.165054086 Hartree
35	C3 Val(2p)	0.946676238	-0.040996071 Hartree
36	C3 Ryd(3p)	0.004383626	1.032628604 Hartree
37	C3 Val(2p)	0.846335876	-0.034692391 Hartree
38	C3 Ryd(3p)	0.007364933	0.965642938 Hartree
39	C3 Val(2p)	1.018517074	-0.109837487 Hartree
40	C3 Ryd(3p)	0.000804756	0.692276099 Hartree
41	C3 Ryd(3d)	0.001479646	2.445003665 Hartree
42	C3 Ryd(3d)	0.001004809	1.951508746 Hartree
43	C3 Ryd(3d)	0.001136089	1.933057156 Hartree
44	C3 Ryd(3d)	0.001084404	2.455290935 Hartree
45	C3 Ryd(3d)	0.000526240	2.328896047 Hartree
46	C4 Cor(1S)	1.998971602	-10.058943599 Hartree
47	C4 Val(2S)	0.900755687	-0.157872899 Hartree
48	C4 Ryd(3S)	0.000649690	1.059974431 Hartree
49	C4 Ryd(4S)	0.000042996	4.228844758 Hartree
50	C4 Val(2p)	1.070365630	-0.048182644 Hartree
51	C4 Ryd(3p)	0.003883400	0.937656161 Hartree
52	C4 Val(2p)	1.068458026	-0.046881914 Hartree
53	C4 Ryd(3p)	0.004322224	1.167404341 Hartree
54	C4 Val(2p)	1.012788465	-0.092855393 Hartree
55	C4 Ryd(3p)	0.001569529	0.709727674 Hartree
56	C4 Ryd(3d)	0.000633755	2.425828342 Hartree
57	C4 Ryd(3d)	0.000639031	1.966983340 Hartree
58	C4 Ryd(3d)	0.000570207	1.909092964 Hartree
59	C4 Ryd(3d)	0.000819773	2.415558698 Hartree
60	C4 Ryd(3d)	0.000381602	2.308743167 Hartree
61	C5 Cor(1S)	1.999065393	-10.047625272 Hartree
62	C5 Val(2S)	0.965780753	-0.171546576 Hartree
63	C5 Ryd(3S)	0.000481805	1.169859956 Hartree
64	C5 Ryd(4S)	0.000035876	4.078138189 Hartree
65	C5 Val(2p)	1.182513600	-0.050544862 Hartree
66	C5 Ryd(3p)	0.004426989	1.111095258 Hartree
67	C5 Val(2p)	1.052171233	-0.033255562 Hartree
68	C5 Ryd(3p)	0.003500182	0.741890092 Hartree
69	C5 Val(2p)	1.025850098	-0.097811471 Hartree
70	C5 Ryd(3p)	0.000778151	0.648099938 Hartree
71	C5 Ryd(3d)	0.000653061	2.373966626 Hartree
72	C5 Ryd(3d)	0.000314017	1.843692394 Hartree
73	C5 Ryd(3d)	0.000509961	1.946212131 Hartree
74	C5 Ryd(3d)	0.000839749	2.368698751 Hartree
75	C5 Ryd(3d)	0.000427392	2.268766879 Hartree
76	C6 Cor(1S)	1.999161923	-10.050664970 Hartree
77	C6 Val(2S)	0.972221445	-0.177676256 Hartree
78	C6 Ryd(3S)	0.000470268	1.245412073 Hartree
79	C6 Ryd(4S)	0.000023712	4.001098564 Hartree
80	C6 Val(2p)	1.100937257	-0.038036777 Hartree
81	C6 Ryd(3p)	0.004541450	0.860064516 Hartree
82	C6 Val(2p)	1.137375838	-0.041820995 Hartree
83	C6 Ryd(3p)	0.004706621	0.964202089 Hartree
84	C6 Val(2p)	1.009969667	-0.095758865 Hartree
85	C6 Ryd(3p)	0.000742084	0.633880416 Hartree
86	C6 Ryd(3d)	0.000887027	2.335430360 Hartree
87	C6 Ryd(3d)	0.000443272	1.914173268 Hartree
88	C6 Ryd(3d)	0.000393958	1.862626490 Hartree
89	C6 Ryd(3d)	0.000606837	2.361490027 Hartree
90	C6 Ryd(3d)	0.000454023	2.250432214 Hartree
91	C7 Cor(1S)	1.999067057	-10.049396596 Hartree
92	C7 Val(2S)	0.958738139	-0.171852216 Hartree
93	C7 Ryd(3S)	0.000527329	1.228752393 Hartree
94	C7 Ryd(4S)	0.000033305	4.035481549 Hartree
95	C7 Val(2p)	1.076424015	-0.042242870 Hartree
96	C7 Ryd(3p)	0.003647544	0.798785593 Hartree
97	C7 Val(2p)	1.159540594	-0.048923204 Hartree
98	C7 Ryd(3p)	0.004586971	1.062662555 Hartree
99	C7 Val(2p)	1.032104560	-0.100400302 Hartree
100	C7 Ryd(3p)	0.000762995	0.640118833 Hartree
101	C7 Ryd(3d)	0.000760648	2.350512136 Hartree
102	C7 Ryd(3d)	0.000495607	1.947893834 Hartree
103	C7 Ryd(3d)	0.000315777	1.850520186 Hartree
104	C7 Ryd(3d)	0.000744758	2.396247895 Hartree
105	C7 Ryd(3d)	0.000447161	2.284227132 Hartree
106	H8 Val(1S)	0.769632264	0.082762007 Hartree
107	H8 Ryd(2S)	0.001106050	0.575839771 Hartree
108	H9 Val(1S)	0.762875097	0.096886947 Hartree
109	H9 Ryd(2S)	0.000845942	0.569155932 Hartree
110	H10 Val(1S)	0.759797400	0.094426803 Hartree
111	H10 Ryd(2S)	0.000851424	0.571565831 Hartree
112	C11 Cor(1S)	1.999404596	-10.045615289 Hartree
113	C11 Val(2S)	1.101964443	-0.246823839 Hartree
114	C11 Ryd(3S)	0.000130898	1.328959727 Hartree
115	C11 Ryd(4S)	0.000007194	4.220463937 Hartree
116	C11 Val(2p)	1.235706220	-0.076182643 Hartree
117	C11 Ryd(3p)	0.002119632	0.647834858 Hartree
118	C11 Val(2p)	1.100984016	-0.066802775 Hartree
119	C11 Ryd(3p)	0.001232515	0.570236945 Hartree
120	C11 Val(2p)	1.241919805	-0.075047619 Hartree
121	C11 Ryd(3p)	0.000439069	0.640293018 Hartree
122	C11 Ryd(3d)	0.000846246	2.231062890 Hartree
123	C11 Ryd(3d)	0.000983298	2.164640875 Hartree
124	C11 Ryd(3d)	0.000282085	1.806919247 Hartree
125	C11 Ryd(3d)	0.000457009	2.099462036 Hartree
126	C11 Ryd(3d)	0.000725289	2.156290547 Hartree
127	H12 Val(1S)	0.744609824	0.112806821 Hartree
128	H12 Ryd(2S)	0.001028786	0.694388991 Hartree
129	H13 Val(1S)	0.759806424	0.093324439 Hartree
130	H13 Ryd(2S)	0.000827131	0.655221050 Hartree
131	H14 Val(1S)	0.758474242	0.094688374 Hartree
132	H14 Ryd(2S)	0.000843868	0.655783528 Hartree
133	O15 Cor(1S)	1.999811409	-18.992212718 Hartree
134	O15 Val(2S)	1.658950420	-0.879631671 Hartree
135	O15 Ryd(3S)	0.000597613	1.984867313 Hartree
136	O15 Ryd(4S)	0.000046023	3.702133566 Hartree
137	O15 Val(2p)	1.378362095	-0.276880500 Hartree
138	O15 Ryd(3p)	0.000998875	1.490457890 Hartree
139	O15 Val(2p)	1.638988305	-0.295452559 Hartree
140	O15 Ryd(3p)	0.001710299	1.222648682 Hartree
141	O15 Val(2p)	1.876789518	-0.292628045 Hartree
142	O15 Ryd(3p)	0.001901095	1.113351055 Hartree
143	O15 Ryd(3d)	0.001161743	2.414953677 Hartree
144	O15 Ryd(3d)	0.000342544	2.012572626 Hartree
145	O15 Ryd(3d)	0.001138436	1.915409523 Hartree
146	O15 Ryd(3d)	0.000996778	2.355410927 Hartree
147	O15 Ryd(3d)	0.000790410	2.193410507 Hartree
148	C16 Cor(1S)	1.999176067	-10.167813094 Hartree
149	C16 Val(2S)	1.051660351	-0.277197547 Hartree
150	C16 Ryd(3S)	0.001365639	1.303627421 Hartree
151	C16 Ryd(4S)	0.000035606	4.247179038 Hartree
152	C16 Val(2p)	0.758091114	-0.093758604 Hartree
153	C16 Ryd(3p)	0.003903950	0.629601162 Hartree
154	C16 Val(2p)	1.035029295	-0.098200963 Hartree
155	C16 Ryd(3p)	0.003659560	0.611903934 Hartree
156	C16 Val(2p)	1.213335803	-0.118573314 Hartree
157	C16 Ryd(3p)	0.003563358	0.781094561 Hartree
158	C16 Ryd(3d)	0.001291051	2.148245386 Hartree
159	C16 Ryd(3d)	0.001495249	1.987966548 Hartree
160	C16 Ryd(3d)	0.000547645	2.084768005 Hartree
161	C16 Ryd(3d)	0.001450633	2.249565296 Hartree
162	C16 Ryd(3d)	0.001356185	2.194252377 Hartree
163	C17 Cor(1S)	1.997687946	-10.054346578 Hartree
164	C17 Val(2S)	0.807051907	-0.055789624 Hartree
165	C17 Ryd(3S)	0.002304755	1.372524681 Hartree
166	C17 Ryd(4S)	0.000094648	4.365277129 Hartree
167	C17 Val(2p)	1.280674035	-0.155914189 Hartree
168	C17 Ryd(3p)	0.003741565	0.738704363 Hartree
169	C17 Val(2p)	1.043235935	-0.047410018 Hartree
170	C17 Ryd(3p)	0.004302711	0.887711518 Hartree
171	C17 Val(2p)	1.068754196	-0.112920508 Hartree
172	C17 Ryd(3p)	0.006968333	0.751176195 Hartree
173	C17 Ryd(3d)	0.004730857	2.038428281 Hartree
174	C17 Ryd(3d)	0.004323922	1.926961938 Hartree
175	C17 Ryd(3d)	0.005776828	2.212787484 Hartree
176	C17 Ryd(3d)	0.004652798	2.184222087 Hartree
177	C17 Ryd(3d)	0.003755371	2.145087506 Hartree
178	C18 Cor(1S)	1.998959172	-9.974589676 Hartree
179	C18 Val(2S)	0.963158227	-0.115727877 Hartree
180	C18 Ryd(3S)	0.002517280	1.099326091 Hartree
181	C18 Ryd(4S)	0.000135727	4.283580769 Hartree
182	C18 Val(2p)	1.606404722	-0.093470668 Hartree
183	C18 Ryd(3p)	0.013074445	0.738207066 Hartree
184	C18 Val(2p)	1.281306172	-0.028958209 Hartree
185	C18 Ryd(3p)	0.006674755	0.981081060 Hartree
186	C18 Val(2p)	0.988057695	0.019270579 Hartree
187	C18 Ryd(3p)	0.011488160	0.649539406 Hartree
188	C18 Ryd(3d)	0.000424235	2.016058890 Hartree
189	C18 Ryd(3d)	0.001237062	2.240025338 Hartree
190	C18 Ryd(3d)	0.000409364	2.528224523 Hartree
191	C18 Ryd(3d)	0.000723668	2.140970705 Hartree
192	C18 Ryd(3d)	0.000939707	2.558530695 Hartree
193	H19 Val(1S)	0.764705750	0.099539722 Hartree
194	H19 Ryd(2S)	0.001268366	0.663994031 Hartree
195	H20 Val(1S)	0.739916847	0.124529498 Hartree
196	H20 Ryd(2S)	0.001012462	0.668955141 Hartree
197	H21 Val(1S)	0.712205766	0.071128988 Hartree
198	H21 Ryd(2S)	0.027557512	0.623071775 Hartree
199	H22 Val(1S)	0.765110091	0.061618487 Hartree
200	H22 Ryd(2S)	0.002553680	0.612011698 Hartree
201	H23 Val(1S)	0.741692955	0.077022933 Hartree
202	H23 Ryd(2S)	0.002324059	0.591525068 Hartree
203	H24 Val(1S)	0.693294642	0.063907707 Hartree
204	H24 Ryd(2S)	0.002863068	0.596361250 Hartree
205	H25 Val(1S)	0.761244663	0.027044633 Hartree
206	H25 Ryd(2S)	0.011636074	0.757517021 Hartree
207	H26 Val(1S)	0.766656987	0.310206795 Hartree
208	H26 Ryd(2S)	0.004454956	0.630873904 Hartree

Natural Hybrid Orbitals

Display Range		- / 208
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(21.81%)p3.58(78.17%)d0.00(0.02%)	1.066308785	-0.144970339 Hartree
2	BD(1)C2(C1) 2s(29.70%)p2.37(70.27%)d0.00(0.03%)	0.993451866	-0.096335860 Hartree
3	BD(1)C1(C17) 1s(31.97%)p2.12(67.93%)d0.00(0.11%)	0.860839274	-0.117151165 Hartree
4	BD(1)C17(C1) 17s(17.88%)p4.56(81.59%)d0.03(0.52%)	0.901586608	-0.032343646 Hartree
5	BD(1)C1(H24) 1s(38.35%)p1.61(61.60%)d0.00(0.05%)	1.300678836	-0.250611273 Hartree
6	BD(1)H24(C1) 24s(100.00%)	0.693233003	0.069240716 Hartree
7	BD(1)C1(H25) 1s(7.81%)p11.78(92.03%)d0.02(0.15%)	1.204039138	-0.152311428 Hartree
8	BD(1)H25(C1) 25s(100.00%)	0.760632678	0.042276488 Hartree
9	BD(1)C2(C3) 2s(34.44%)p1.90(65.52%)d0.00(0.05%)	1.021340284	-0.085141048 Hartree
10	BD(1)C3(C2) 3s(37.54%)p1.66(62.41%)d0.00(0.05%)	0.982064878	-0.058941479 Hartree
11	BD(1)C2(C7) 2s(35.80%)p1.79(64.17%)d0.00(0.03%)	1.023251235	-0.073896129 Hartree
12	BD(1)C7(C2) 7s(34.71%)p1.88(65.25%)d0.00(0.04%)	0.968421999	-0.046378725 Hartree
13	BD(2)C2(C7) 2s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.046641680	-0.100823322 Hartree
14	BD(2)C7(C2) 7s(0.00%)p1.00(99.96%)d0.00(0.03%)	1.031433225	-0.101172248 Hartree
15	BD(1)C3(C4) 3s(39.82%)p1.51(60.14%)d0.00(0.04%)	0.999695148	-0.065225458 Hartree
16	BD(1)C4(C3) 4s(33.76%)p1.96(66.19%)d0.00(0.05%)	1.000624179	-0.070159118 Hartree
17	BD(2)C3(C4) 3s(0.00%)p1.00(99.95%)d0.00(0.04%)	1.018029071	-0.109914888 Hartree
18	BD(2)C4(C3) 4s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.011674509	-0.093237929 Hartree
19	BD(1)C3(O15) 3s(22.45%)p3.45(77.37%)d0.01(0.18%)	0.667819826	-0.096798617 Hartree
20	BD(1)O15(C3) 15s(27.00%)p2.70(72.93%)d0.00(0.07%)	1.354116626	-0.433879792 Hartree
21	BD(1)C4(C5) 4s(35.43%)p1.82(64.53%)d0.00(0.04%)	1.017187656	-0.068740198 Hartree
22	BD(1)C5(C4) 5s(34.69%)p1.88(65.27%)d0.00(0.04%)	0.974006336	-0.046747179 Hartree
23	BD(1)C4(C11) 4s(30.76%)p2.25(69.21%)d0.00(0.03%)	1.024741892	-0.106355330 Hartree
24	BD(1)C11(C4) 11s(26.12%)p2.83(73.83%)d0.00(0.05%)	0.971527510	-0.083733954 Hartree
25	BD(1)C5(C6) 5s(34.82%)p1.87(65.14%)d0.00(0.04%)	1.000114590	-0.056463685 Hartree
26	BD(1)C6(C5) 6s(34.99%)p1.86(64.97%)d0.00(0.04%)	0.994243749	-0.053953884 Hartree
27	BD(2)C5(C6) 5s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.022957932	-0.098973317 Hartree
28	BD(2)C6(C5) 6s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.009277819	-0.097673862 Hartree
29	BD(1)C5(H10) 5s(30.44%)p2.28(69.50%)d0.00(0.06%)	1.232960443	-0.135402358 Hartree
30	BD(1)H10(C5) 10s(100.00%)	0.759795834	0.095191362 Hartree
31	BD(1)C6(C7) 6s(34.85%)p1.87(65.11%)d0.00(0.04%)	0.989143474	-0.052780212 Hartree
32	BD(1)C7(C6) 7s(35.14%)p1.84(64.82%)d0.00(0.04%)	1.005466069	-0.061387505 Hartree
33	BD(1)C6(H9) 6s(30.11%)p2.32(69.83%)d0.00(0.06%)	1.232222450	-0.132506817 Hartree
34	BD(1)H9(C6) 9s(100.00%)	0.762873760	0.097597601 Hartree
35	BD(1)C7(H8) 7s(30.09%)p2.32(69.85%)d0.00(0.06%)	1.225083801	-0.138691207 Hartree
36	BD(1)H8(C7) 8s(100.00%)	0.769629525	0.083762652 Hartree
37	BD(1)C11(H12) 11s(25.14%)p2.98(74.80%)d0.00(0.06%)	1.251997112	-0.122672588 Hartree
38	BD(1)H12(C11) 12s(100.00%)	0.744608873	0.113469046 Hartree
39	BD(1)C11(H13) 11s(24.33%)p3.11(75.60%)d0.00(0.06%)	1.229603194	-0.121680289 Hartree
40	BD(1)H13(C11) 13s(100.00%)	0.759806109	0.093703165 Hartree
41	BD(1)C11(H14) 11s(24.37%)p3.10(75.57%)d0.00(0.06%)	1.231008576	-0.121745596 Hartree
42	BD(1)H14(C11) 14s(100.00%)	0.758473870	0.095100418 Hartree
43	BD(1)O15(C16) 15s(25.64%)p2.90(74.29%)d0.00(0.07%)	1.350289176	-0.432068952 Hartree
44	BD(1)C16(O15) 16s(19.05%)p4.24(80.73%)d0.01(0.22%)	0.668563295	-0.111053061 Hartree
45	BD(1)C16(C17) 16s(25.96%)p2.85(73.99%)d0.00(0.05%)	0.904347171	-0.107734723 Hartree
46	BD(1)C17(C16) 17s(23.01%)p3.34(76.95%)d0.00(0.04%)	1.118341623	-0.178803999 Hartree
47	BD(1)C16(H22) 16s(26.66%)p2.75(73.26%)d0.00(0.08%)	1.236799254	-0.169352203 Hartree
48	BD(1)H22(C16) 22s(100.00%)	0.765092758	0.064373734 Hartree
49	BD(1)C16(H23) 16s(28.31%)p2.53(71.62%)d0.00(0.07%)	1.254923158	-0.174118751 Hartree
50	BD(1)H23(C16) 23s(100.00%)	0.741680981	0.079379550 Hartree
51	BD(1)C17(C18) 17s(39.69%)p1.51(59.87%)d0.01(0.44%)	0.918735124	0.049137180 Hartree
52	BD(1)C18(C17) 18s(35.84%)p1.79(64.06%)d0.00(0.10%)	0.741448682	0.086955449 Hartree
53	BD(1)C17(H21) 17s(19.05%)p4.23(80.54%)d0.02(0.41%)	1.280303339	-0.183968752 Hartree
54	BD(1)H21(C17) 21s(100.00%)	0.711890602	0.081650126 Hartree
55	BD(1)C18(H19) 18s(36.75%)p1.72(63.18%)d0.00(0.08%)	1.193920657	-0.090923679 Hartree
56	BD(1)H19(C18) 19s(100.00%)	0.764700727	0.100984733 Hartree
57	BD(1)C18(H20) 18s(25.84%)p2.87(74.13%)d0.00(0.02%)	1.231833260	-0.084622731 Hartree
58	BD(1)H20(C18) 20s(100.00%)	0.739911414	0.126027748 Hartree
59	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999052003	-10.099231707 Hartree
60	CR(1)C2 s(100.00%)p0.00(0.00%)	1.998976410	-10.060860890 Hartree
61	CR(1)C3 s(100.00%)p0.00(0.00%)	1.998422361	-10.123218997 Hartree
62	CR(1)C4 s(100.00%)p0.00(0.00%)	1.998970183	-10.059348296 Hartree
63	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999069653	-10.047943695 Hartree
64	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999164497	-10.050954581 Hartree
65	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999071514	-10.049703614 Hartree
66	CR(1)C11 s(100.00%)p0.00(0.00%)	1.999404558	-10.045421623 Hartree
67	CR(1)O15 s(100.00%)	1.999811327	-18.992644290 Hartree
68	CR(1)C16 s(100.00%)p0.00(0.00%)	1.999177579	-10.167587996 Hartree
69	CR(1)C17 s(100.00%)p0.00(0.00%)	1.997718490	-10.054253543 Hartree
70	CR(1)C18 s(100.00%)p0.00(0.00%)	1.998996856	-9.973522113 Hartree
71	LP(1)O15 s(47.18%)p1.12(52.79%)d0.00(0.04%)	1.967909759	-0.583032612 Hartree
72	LP(2)O15 s(0.15%)p99.99(99.78%)d0.42(0.06%)	1.885172138	-0.294394387 Hartree
73	LP(1)C18 s(1.34%)p73.74(98.61%)d0.04(0.06%)	1.694106982	-0.097342909 Hartree
74	LP*(1)H26 s(100.00%)	0.766656987	0.310206795 Hartree
75	RY*(1)C1 s(0.93%)p93.04(86.55%)d13.46(12.52%)	0.004514996	1.254663206 Hartree
76	RY*(2)C1 s(4.35%)p18.73(81.47%)d3.26(14.18%)	0.004369049	0.976927348 Hartree
77	RY*(3)C1 s(62.06%)p0.03(2.02%)d0.58(35.92%)	0.003080452	1.822433221 Hartree
78	RY*(4)C1 s(0.70%)p15.68(11.01%)d99.99(88.29%)	0.001525936	1.936473518 Hartree
79	RY*(5)C1 s(8.64%)p6.17(53.29%)d4.41(38.07%)	0.000863745	1.476920301 Hartree
80	RY*(6)C1 s(14.29%)p1.71(24.39%)d4.29(61.32%)	0.000280457	1.790717598 Hartree
81	RY*(7)C1 s(5.10%)p0.89(4.56%)d17.70(90.33%)	0.000164320	2.078308260 Hartree
82	RY*(8)C1 s(7.27%)p3.78(27.51%)d8.96(65.21%)	0.000083665	1.788414296 Hartree
83	RY*(9)C1 s(8.68%)p0.93(8.07%)d9.59(83.25%)	0.000050903	2.305022952 Hartree
84	RY*(10)C1 s(88.03%)p0.02(1.40%)d0.12(10.56%)	0.000027069	4.018871116 Hartree
85	RY*(1)C2 s(1.80%)p53.14(95.85%)d1.30(2.35%)	0.006575080	1.185728595 Hartree
86	RY*(2)C2 s(0.06%)p99.99(94.88%)d84.04(5.06%)	0.004383776	1.330792390 Hartree
87	RY*(3)C2 s(32.82%)p1.97(64.55%)d0.08(2.62%)	0.003758517	0.898465366 Hartree
88	RY*(4)C2 s(56.39%)p0.61(34.39%)d0.16(9.22%)	0.001453865	1.030745480 Hartree
89	RY*(5)C2 s(2.17%)p0.01(0.02%)d45.06(97.81%)	0.000725705	1.930776253 Hartree
90	RY*(6)C2 s(3.50%)p0.21(0.74%)d27.35(95.76%)	0.000289929	2.006430757 Hartree
91	RY*(7)C2 s(3.74%)p0.71(2.67%)d25.03(93.59%)	0.000155185	2.303033476 Hartree
92	RY*(8)C2 s(6.93%)p0.62(4.29%)d12.82(88.79%)	0.000096219	2.510743100 Hartree
93	RY*(9)C2 s(92.33%)p0.01(0.58%)d0.08(7.10%)	0.000029463	4.121929844 Hartree
94	RY*(10)C2 s(0.32%)p6.63(2.13%)d99.99(97.55%)	0.000038761	2.303436769 Hartree
95	RY*(1)C3 s(0.49%)p99.99(94.42%)d10.36(5.09%)	0.005906349	1.039718287 Hartree
96	RY*(2)C3 s(1.68%)p55.56(93.62%)d2.79(4.70%)	0.004399362	1.097709951 Hartree
97	RY*(3)C3 s(4.24%)p5.78(24.53%)d16.78(71.23%)	0.001771708	1.578640130 Hartree
98	RY*(4)C3 s(70.03%)p0.02(1.65%)d0.40(28.32%)	0.001084557	1.463277451 Hartree
99	RY*(5)C3 s(0.82%)p6.56(5.37%)d99.99(93.81%)	0.000726540	1.866689893 Hartree
100	RY*(6)C3 s(1.19%)p20.42(24.20%)d62.97(74.62%)	0.000563770	1.998629881 Hartree
101	RY*(7)C3 s(9.22%)p5.07(46.80%)d4.77(43.98%)	0.000321243	1.425912943 Hartree
102	RY*(8)C3 s(15.89%)p0.49(7.85%)d4.80(76.25%)	0.000214406	2.201527713 Hartree
103	RY*(9)C3 s(64.80%)p0.02(1.39%)d0.52(33.80%)	0.000065926	3.614944432 Hartree
104	RY*(10)C3 s(31.81%)p0.01(0.30%)d2.13(67.89%)	0.000024624	2.835650992 Hartree
105	RY*(1)C4 s(4.28%)p21.03(90.04%)d1.33(5.68%)	0.004613207	1.288536672 Hartree
106	RY*(2)C4 s(0.31%)p99.99(95.40%)d13.74(4.28%)	0.003685312	1.006824360 Hartree
107	RY*(3)C4 s(0.04%)p99.99(85.37%)d99.99(14.60%)	0.001718375	0.882226418 Hartree
108	RY*(4)C4 s(0.81%)p1.00(0.80%)d99.99(98.39%)	0.000696204	1.916874581 Hartree
109	RY*(5)C4 s(93.60%)p0.04(3.49%)d0.03(2.91%)	0.000417976	1.088688967 Hartree
110	RY*(6)C4 s(0.38%)p12.82(4.81%)d99.99(94.81%)	0.000243848	2.341003349 Hartree
111	RY*(7)C4 s(0.41%)p33.91(13.87%)d99.99(85.72%)	0.000155966	1.726098324 Hartree
112	RY*(8)C4 s(14.35%)p0.29(4.13%)d5.68(81.51%)	0.000068264	2.670628705 Hartree
113	RY*(9)C4 s(58.74%)p0.04(2.10%)d0.67(39.16%)	0.000040642	3.386590797 Hartree
114	RY*(10)C4 s(27.13%)p0.00(0.10%)d2.68(72.77%)	0.000013402	2.815446126 Hartree
115	RY*(1)C5 s(0.02%)p99.99(92.51%)d99.99(7.47%)	0.004274682	1.275234666 Hartree
116	RY*(2)C5 s(0.37%)p99.99(97.15%)d6.61(2.48%)	0.002388614	0.760411590 Hartree
117	RY*(3)C5 s(0.04%)p99.99(36.31%)d99.99(63.65%)	0.000639876	1.454000023 Hartree
118	RY*(4)C5 s(0.09%)p99.99(55.73%)d99.99(44.18%)	0.000548393	1.192437423 Hartree
119	RY*(5)C5 s(94.30%)p0.01(1.03%)d0.05(4.67%)	0.000236602	1.108373768 Hartree
120	RY*(6)C5 s(2.33%)p0.94(2.18%)d41.05(95.50%)	0.000077426	2.321773614 Hartree
121	RY*(7)C5 s(63.12%)p0.00(0.28%)d0.58(36.60%)	0.000039837	3.584563299 Hartree
122	RY*(8)C5 s(3.70%)p1.90(7.04%)d24.10(89.25%)	0.000020962	2.148059434 Hartree
123	RY*(9)C5 s(1.29%)p5.70(7.35%)d70.90(91.36%)	0.000005995	1.790221537 Hartree
124	RY*(10)C5 s(34.79%)p0.02(0.54%)d1.86(64.67%)	0.000006918	2.900091350 Hartree
125	RY*(1)C6 s(0.36%)p99.99(92.45%)d20.03(7.19%)	0.004560891	1.271617130 Hartree
126	RY*(2)C6 s(0.00%)p1.00(98.62%)d0.01(1.37%)	0.002842895	0.715762623 Hartree
127	RY*(3)C6 s(0.00%)p1.00(0.40%)d99.99(99.60%)	0.000673178	1.931737985 Hartree
128	RY*(4)C6 s(0.00%)p1.00(89.04%)d0.12(10.95%)	0.000453091	0.733525426 Hartree
129	RY*(5)C6 s(97.02%)p0.00(0.07%)d0.03(2.91%)	0.000206836	1.183311850 Hartree
130	RY*(6)C6 s(0.93%)p1.53(1.42%)d99.99(97.66%)	0.000085079	2.344691294 Hartree
131	RY*(7)C6 s(45.52%)p0.01(0.58%)d1.18(53.90%)	0.000039754	3.213985832 Hartree
132	RY*(8)C6 s(7.45%)p0.94(6.97%)d11.49(85.59%)	0.000014546	2.160949751 Hartree
133	RY*(9)C6 s(0.13%)p79.63(10.45%)d99.99(89.42%)	0.000001631	1.708536560 Hartree
134	RY*(10)C6 s(48.64%)p0.00(0.13%)d1.05(51.23%)	0.000005494	3.148603059 Hartree
135	RY*(1)C7 s(0.12%)p99.99(92.46%)d60.55(7.41%)	0.004561198	1.284670635 Hartree
136	RY*(2)C7 s(0.23%)p99.99(97.38%)d10.23(2.39%)	0.002445478	0.758577247 Hartree
137	RY*(3)C7 s(0.92%)p48.87(45.00%)d58.72(54.08%)	0.000778869	1.333369185 Hartree
138	RY*(4)C7 s(0.63%)p74.60(47.33%)d82.01(52.03%)	0.000516436	1.303170361 Hartree
139	RY*(5)C7 s(96.89%)p0.02(1.51%)d0.02(1.60%)	0.000249669	1.140842010 Hartree
140	RY*(6)C7 s(0.46%)p5.49(2.52%)d99.99(97.03%)	0.000078615	2.353747523 Hartree
141	RY*(7)C7 s(53.63%)p0.00(0.20%)d0.86(46.16%)	0.000041414	3.278703840 Hartree
142	RY*(8)C7 s(1.72%)p4.15(7.14%)d52.99(91.14%)	0.000029168	2.228493210 Hartree
143	RY*(9)C7 s(0.58%)p11.24(6.46%)d99.99(92.96%)	0.000007802	1.792878174 Hartree
144	RY*(10)C7 s(44.86%)p0.00(0.11%)d1.23(55.03%)	0.000011203	3.105268031 Hartree
145	RY*(1)H8 s(100.00%)	0.001108788	0.574839125 Hartree
146	RY*(1)H9 s(100.00%)	0.000847279	0.568445278 Hartree
147	RY*(1)H10 s(100.00%)	0.000852990	0.570801272 Hartree
148	RY*(1)C11 s(0.19%)p99.99(92.70%)d36.61(7.10%)	0.002301115	0.791005007 Hartree
149	RY*(2)C11 s(0.00%)p1.00(54.03%)d0.85(45.97%)	0.000718715	1.292899577 Hartree
150	RY*(3)C11 s(11.95%)p7.25(86.67%)d0.12(1.38%)	0.000514158	0.671082065 Hartree
151	RY*(4)C11 s(0.05%)p99.99(45.52%)d99.99(54.43%)	0.000052598	1.361960178 Hartree
152	RY*(5)C11 s(6.94%)p0.51(3.54%)d12.91(89.52%)	0.000025142	2.016748208 Hartree
153	RY*(6)C11 s(3.36%)p1.29(4.34%)d27.47(92.30%)	0.000018261	2.177409481 Hartree
154	RY*(7)C11 s(0.03%)p20.82(0.61%)d99.99(99.36%)	0.000007081	1.969401020 Hartree
155	RY*(8)C11 s(96.71%)p0.00(0.16%)d0.03(3.13%)	0.000006670	4.157490108 Hartree
156	RY*(9)C11 s(80.77%)p0.15(11.88%)d0.09(7.35%)	0.000013364	1.278987911 Hartree
157	RY*(10)C11 s(0.04%)p21.41(0.76%)d99.99(99.21%)	0.000004261	2.133962414 Hartree
158	RY*(1)H12 s(100.00%)	0.001029737	0.693726765 Hartree
159	RY*(1)H13 s(100.00%)	0.000827447	0.654842325 Hartree
160	RY*(1)H14 s(100.00%)	0.000844240	0.655371484 Hartree
161	RY*(1)O15 s(2.94%)p31.97(93.91%)d1.07(3.15%)	0.002097759	1.131398074 Hartree
162	RY*(2)O15 s(2.17%)p42.04(91.16%)d3.08(6.67%)	0.001666335	1.213688197 Hartree
163	RY*(3)O15 s(34.69%)p1.79(62.01%)d0.10(3.30%)	0.000926868	1.616691499 Hartree
164	RY*(4)O15 s(36.70%)p0.46(16.94%)d1.26(46.36%)	0.000247493	2.047903958 Hartree
165	RY*(5)O15 s(17.39%)p0.49(8.56%)d4.26(74.05%)	0.000209467	2.030764645 Hartree
166	RY*(6)O15 s(4.24%)p4.54(19.26%)d18.06(76.51%)	0.000042958	2.047972637 Hartree
167	RY*(7)O15 s(96.84%)p0.01(0.89%)d0.02(2.27%)	0.000035805	3.806935019 Hartree
168	RY*(8)O15 s(3.27%)p1.33(4.35%)d28.29(92.38%)	0.000034941	2.351844325 Hartree
169	RY*(9)O15 s(1.74%)p1.37(2.38%)d55.00(95.88%)	0.000011469	1.953014457 Hartree
170	RY*(10)O15 s(0.07%)p11.39(0.75%)d99.99(99.18%)	0.000013444	2.204217495 Hartree
171	RY*(1)C16 s(2.42%)p38.88(94.22%)d1.39(3.36%)	0.004280027	0.734998450 Hartree
172	RY*(2)C16 s(0.11%)p99.99(90.99%)d77.76(8.90%)	0.003241760	0.839099760 Hartree
173	RY*(3)C16 s(19.37%)p3.19(61.85%)d0.97(18.77%)	0.002177389	1.042490144 Hartree
174	RY*(4)C16 s(0.93%)p4.76(4.43%)d99.99(94.64%)	0.001201145	1.990623399 Hartree
175	RY*(5)C16 s(14.89%)p0.44(6.49%)d5.28(78.63%)	0.000752915	1.993170134 Hartree
176	RY*(6)C16 s(59.91%)p0.50(30.14%)d0.17(9.95%)	0.000265754	1.193959333 Hartree
177	RY*(7)C16 s(2.81%)p1.23(3.46%)d33.36(93.73%)	0.000180291	2.206382553 Hartree
178	RY*(8)C16 s(0.33%)p16.44(5.40%)d99.99(94.27%)	0.000038843	1.997090143 Hartree
179	RY*(9)C16 s(97.04%)p0.01(1.28%)d0.02(1.68%)	0.000008213	4.166718559 Hartree
180	RY*(10)C16 s(2.21%)p0.97(2.14%)d43.32(95.65%)	0.000004710	2.047974464 Hartree
181	RY*(1)C17 s(3.84%)p13.61(52.26%)d11.43(43.90%)	0.009679166	1.222648712 Hartree
182	RY*(2)C17 s(4.49%)p14.23(63.96%)d7.02(31.54%)	0.003667945	1.148600833 Hartree
183	RY*(3)C17 s(0.39%)p99.99(81.22%)d47.27(18.39%)	0.003007266	1.144227889 Hartree
184	RY*(4)C17 s(7.70%)p4.99(38.39%)d7.00(53.91%)	0.001828447	1.465655760 Hartree
185	RY*(5)C17 s(17.33%)p0.59(10.23%)d4.18(72.45%)	0.001219856	1.974425147 Hartree
186	RY*(6)C17 s(25.46%)p0.59(15.03%)d2.34(59.52%)	0.000789122	1.616548082 Hartree
187	RY*(7)C17 s(19.80%)p1.22(24.09%)d2.83(56.11%)	0.000696465	1.670355614 Hartree
188	RY*(8)C17 s(25.25%)p0.14(3.55%)d2.82(71.20%)	0.000347794	1.979098723 Hartree
189	RY*(9)C17 s(21.74%)p0.45(9.84%)d3.15(68.42%)	0.000106420	2.554250920 Hartree
190	RY*(10)C17 s(74.37%)p0.03(2.48%)d0.31(23.16%)	0.000028140	3.820921342 Hartree
191	RY*(1)C18 s(11.10%)p7.68(85.18%)d0.34(3.72%)	0.008967155	0.817927935 Hartree
192	RY*(2)C18 s(1.86%)p49.79(92.62%)d2.97(5.52%)	0.003977924	1.217459736 Hartree
193	RY*(3)C18 s(12.30%)p6.80(83.62%)d0.33(4.07%)	0.001676705	0.769228302 Hartree
194	RY*(4)C18 s(62.71%)p0.21(13.22%)d0.38(24.07%)	0.000414905	1.550651799 Hartree
195	RY*(5)C18 s(2.82%)p0.97(2.74%)d33.44(94.44%)	0.000072983	2.254216786 Hartree
196	RY*(6)C18 s(18.16%)p0.75(13.55%)d3.76(68.29%)	0.000042889	1.971837608 Hartree
197	RY*(7)C18 s(7.79%)p0.02(0.13%)d11.83(92.08%)	0.000021599	2.200619911 Hartree
198	RY*(8)C18 s(10.73%)p0.09(1.00%)d8.22(88.27%)	0.000014330	2.475619034 Hartree
199	RY*(9)C18 s(7.67%)p0.98(7.54%)d11.05(84.78%)	0.000013712	2.166474706 Hartree
200	RY*(10)C18 s(65.09%)p0.01(0.42%)d0.53(34.49%)	0.000001754	3.777488860 Hartree
201	RY*(1)H19 s(100.00%)	0.001273389	0.662549019 Hartree
202	RY*(1)H20 s(100.00%)	0.001017894	0.667456891 Hartree
203	RY*(1)H21 s(100.00%)	0.027872676	0.612550637 Hartree
204	RY*(1)H22 s(100.00%)	0.002571013	0.609256451 Hartree
205	RY*(1)H23 s(100.00%)	0.002336033	0.589168450 Hartree
206	RY*(1)H24 s(100.00%)	0.002924707	0.591028241 Hartree
207	RY*(1)H25 s(100.00%)	0.012248059	0.742285165 Hartree
208	RY*(1)H26 s(100.00%)	0.004454956	0.630873904 Hartree

Natural Bond Orbitals

Display Range		- / 208
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	11445, 11446	1.976050231	-0.612156196 Hartree
2	BD(1)C1-C17	11447, 11448	1.686963984	-0.517945662 Hartree
3	BD(1)C1-H24	11449, 11450	1.964921137	-0.580929207 Hartree
4	BD(1)C1-H25	11451, 11452	1.882874276	-0.456415191 Hartree
5	BD(1)C2-C3	11453, 11454	1.976985780	-0.688806079 Hartree
6	BD(1)C2-C7	11455, 11456	1.972277543	-0.672272310 Hartree
7	BD(2)C2-C7	11457, 11458	1.684226824	-0.235819844 Hartree
8	BD(1)C3-C4	11459, 11460	1.976476687	-0.686552854 Hartree
9	BD(2)C3-C4	11461, 11462	1.657942866	-0.239386254 Hartree
10	BD(1)C3-O15	11463, 11464	1.988235952	-0.756748001 Hartree
11	BD(1)C4-C5	11465, 11466	1.973282904	-0.668184508 Hartree
12	BD(1)C4-C11	11467, 11468	1.982348107	-0.586027925 Hartree
13	BD(1)C5-C6	11469, 11470	1.981830698	-0.662092299 Hartree
14	BD(2)C5-C6	11471, 11472	1.686584827	-0.231839327 Hartree
15	BD(1)C5-H10	11473, 11474	1.982371442	-0.513863780 Hartree
16	BD(1)C6-C7	11475, 11476	1.981757339	-0.663701213 Hartree
17	BD(1)C6-H9	11477, 11478	1.984600582	-0.512629074 Hartree
18	BD(1)C7-H8	11479, 11480	1.982484443	-0.519421448 Hartree
19	BD(1)C11-H12	11481, 11482	1.990903120	-0.489130738 Hartree
20	BD(1)C11-H13	11483, 11484	1.982859955	-0.492291020 Hartree
21	BD(1)C11-H14	11485, 11486	1.982871871	-0.491895816 Hartree
22	BD(1)O15-C16	11487, 11488	1.989929227	-0.748905851 Hartree
23	BD(1)C16-C17	11489, 11490	1.949143419	-0.635460272 Hartree
24	BD(1)C16-H22	11491, 11492	1.984368325	-0.545438795 Hartree
25	BD(1)C16-H23	11493, 11494	1.982775040	-0.546579102 Hartree
26	BD(1)C17-C18	11495, 11496	1.637551202	-0.518173446 Hartree
27	BD(1)C17-H21	11497, 11498	1.860566375	-0.470958638 Hartree
28	BD(1)C18-H19	11499, 11500	1.947455441	-0.475042356 Hartree
29	BD(1)C18-H20	11501, 11502	1.948894554	-0.459877536 Hartree
30	CR(1)C1	11503	1.999052003	-10.099231707 Hartree
31	CR(1)C2	11504	1.998976410	-10.060860890 Hartree
32	CR(1)C3	11505	1.998422361	-10.123218997 Hartree
33	CR(1)C4	11506	1.998970183	-10.059348296 Hartree
34	CR(1)C5	11507	1.999069653	-10.047943695 Hartree
35	CR(1)C6	11508	1.999164497	-10.050954581 Hartree
36	CR(1)C7	11509	1.999071514	-10.049703614 Hartree
37	CR(1)C11	11510	1.999404558	-10.045421623 Hartree
38	CR(1)O15	11511	1.999811327	-18.992644290 Hartree
39	CR(1)C16	11512	1.999177579	-10.167587996 Hartree
40	CR(1)C17	11513	1.997718490	-10.054253543 Hartree
41	CR(1)C18	11514	1.998996856	-9.973522113 Hartree
42	LP(1)O15	11515	1.967909759	-0.583032612 Hartree
43	LP(2)O15	11516	1.885172138	-0.294394387 Hartree
44	LP(1)C18	11517	1.694106981	-0.097342909 Hartree
45	LP*(1)H26	11518	0.766656987	0.310206795 Hartree
46	RY*(1)C1	11519	0.004514996	1.254663206 Hartree
47	RY*(2)C1	11520	0.004369049	0.976927348 Hartree
48	RY*(3)C1	11521	0.003080452	1.822433221 Hartree
49	RY*(4)C1	11522	0.001525936	1.936473518 Hartree
50	RY*(5)C1	11523	0.000863745	1.476920301 Hartree
51	RY*(6)C1	11524	0.000280457	1.790717598 Hartree
52	RY*(7)C1	11525	0.000164320	2.078308260 Hartree
53	RY*(8)C1	11526	0.000083665	1.788414296 Hartree
54	RY*(9)C1	11527	0.000050903	2.305022952 Hartree
55	RY*(10)C1	11528	0.000027069	4.018871116 Hartree
56	RY*(1)C2	11529	0.006575080	1.185728595 Hartree
57	RY*(2)C2	11530	0.004383776	1.330792390 Hartree
58	RY*(3)C2	11531	0.003758517	0.898465366 Hartree
59	RY*(4)C2	11532	0.001453865	1.030745480 Hartree
60	RY*(5)C2	11533	0.000725705	1.930776253 Hartree
61	RY*(6)C2	11534	0.000289929	2.006430757 Hartree
62	RY*(7)C2	11535	0.000155185	2.303033476 Hartree
63	RY*(8)C2	11536	0.000096219	2.510743100 Hartree
64	RY*(9)C2	11537	0.000029463	4.121929844 Hartree
65	RY*(10)C2	11538	0.000038761	2.303436769 Hartree
66	RY*(1)C3	11539	0.005906349	1.039718287 Hartree
67	RY*(2)C3	11540	0.004399362	1.097709951 Hartree
68	RY*(3)C3	11541	0.001771708	1.578640130 Hartree
69	RY*(4)C3	11542	0.001084557	1.463277451 Hartree
70	RY*(5)C3	11543	0.000726540	1.866689893 Hartree
71	RY*(6)C3	11544	0.000563770	1.998629881 Hartree
72	RY*(7)C3	11545	0.000321243	1.425912943 Hartree
73	RY*(8)C3	11546	0.000214406	2.201527713 Hartree
74	RY*(9)C3	11547	0.000065926	3.614944432 Hartree
75	RY*(10)C3	11548	0.000024624	2.835650992 Hartree
76	RY*(1)C4	11549	0.004613207	1.288536672 Hartree
77	RY*(2)C4	11550	0.003685312	1.006824360 Hartree
78	RY*(3)C4	11551	0.001718375	0.882226418 Hartree
79	RY*(4)C4	11552	0.000696204	1.916874581 Hartree
80	RY*(5)C4	11553	0.000417976	1.088688967 Hartree
81	RY*(6)C4	11554	0.000243848	2.341003349 Hartree
82	RY*(7)C4	11555	0.000155966	1.726098324 Hartree
83	RY*(8)C4	11556	0.000068264	2.670628705 Hartree
84	RY*(9)C4	11557	0.000040642	3.386590797 Hartree
85	RY*(10)C4	11558	0.000013402	2.815446126 Hartree
86	RY*(1)C5	11559	0.004274682	1.275234666 Hartree
87	RY*(2)C5	11560	0.002388614	0.760411590 Hartree
88	RY*(3)C5	11561	0.000639876	1.454000023 Hartree
89	RY*(4)C5	11562	0.000548393	1.192437423 Hartree
90	RY*(5)C5	11563	0.000236602	1.108373768 Hartree
91	RY*(6)C5	11564	0.000077426	2.321773614 Hartree
92	RY*(7)C5	11565	0.000039837	3.584563299 Hartree
93	RY*(8)C5	11566	0.000020962	2.148059434 Hartree
94	RY*(9)C5	11567	0.000005995	1.790221537 Hartree
95	RY*(10)C5	11568	0.000006918	2.900091350 Hartree
96	RY*(1)C6	11569	0.004560891	1.271617130 Hartree
97	RY*(2)C6	11570	0.002842895	0.715762623 Hartree
98	RY*(3)C6	11571	0.000673178	1.931737985 Hartree
99	RY*(4)C6	11572	0.000453091	0.733525426 Hartree
100	RY*(5)C6	11573	0.000206836	1.183311850 Hartree
101	RY*(6)C6	11574	0.000085079	2.344691294 Hartree
102	RY*(7)C6	11575	0.000039754	3.213985832 Hartree
103	RY*(8)C6	11576	0.000014546	2.160949751 Hartree
104	RY*(9)C6	11577	0.000001631	1.708536560 Hartree
105	RY*(10)C6	11578	0.000005494	3.148603059 Hartree
106	RY*(1)C7	11579	0.004561198	1.284670635 Hartree
107	RY*(2)C7	11580	0.002445478	0.758577247 Hartree
108	RY*(3)C7	11581	0.000778869	1.333369185 Hartree
109	RY*(4)C7	11582	0.000516436	1.303170361 Hartree
110	RY*(5)C7	11583	0.000249669	1.140842010 Hartree
111	RY*(6)C7	11584	0.000078615	2.353747523 Hartree
112	RY*(7)C7	11585	0.000041414	3.278703840 Hartree
113	RY*(8)C7	11586	0.000029168	2.228493210 Hartree
114	RY*(9)C7	11587	0.000007802	1.792878174 Hartree
115	RY*(10)C7	11588	0.000011203	3.105268031 Hartree
116	RY*(1)H8	11589	0.001108788	0.574839125 Hartree
117	RY*(1)H9	11590	0.000847279	0.568445278 Hartree
118	RY*(1)H10	11591	0.000852990	0.570801272 Hartree
119	RY*(1)C11	11592	0.002301115	0.791005007 Hartree
120	RY*(2)C11	11593	0.000718715	1.292899577 Hartree
121	RY*(3)C11	11594	0.000514158	0.671082065 Hartree
122	RY*(4)C11	11595	0.000052598	1.361960178 Hartree
123	RY*(5)C11	11596	0.000025142	2.016748208 Hartree
124	RY*(6)C11	11597	0.000018261	2.177409481 Hartree
125	RY*(7)C11	11598	0.000007081	1.969401020 Hartree
126	RY*(8)C11	11599	0.000006670	4.157490108 Hartree
127	RY*(9)C11	11600	0.000013364	1.278987911 Hartree
128	RY*(10)C11	11601	0.000004261	2.133962414 Hartree
129	RY*(1)H12	11602	0.001029737	0.693726765 Hartree
130	RY*(1)H13	11603	0.000827447	0.654842325 Hartree
131	RY*(1)H14	11604	0.000844240	0.655371484 Hartree
132	RY*(1)O15	11605	0.002097759	1.131398074 Hartree
133	RY*(2)O15	11606	0.001666335	1.213688197 Hartree
134	RY*(3)O15	11607	0.000926868	1.616691499 Hartree
135	RY*(4)O15	11608	0.000247493	2.047903958 Hartree
136	RY*(5)O15	11609	0.000209467	2.030764645 Hartree
137	RY*(6)O15	11610	0.000042958	2.047972637 Hartree
138	RY*(7)O15	11611	0.000035805	3.806935019 Hartree
139	RY*(8)O15	11612	0.000034941	2.351844325 Hartree
140	RY*(9)O15	11613	0.000011469	1.953014457 Hartree
141	RY*(10)O15	11614	0.000013444	2.204217495 Hartree
142	RY*(1)C16	11615	0.004280027	0.734998450 Hartree
143	RY*(2)C16	11616	0.003241760	0.839099760 Hartree
144	RY*(3)C16	11617	0.002177389	1.042490144 Hartree
145	RY*(4)C16	11618	0.001201145	1.990623399 Hartree
146	RY*(5)C16	11619	0.000752915	1.993170134 Hartree
147	RY*(6)C16	11620	0.000265754	1.193959333 Hartree
148	RY*(7)C16	11621	0.000180291	2.206382553 Hartree
149	RY*(8)C16	11622	0.000038843	1.997090143 Hartree
150	RY*(9)C16	11623	0.000008213	4.166718559 Hartree
151	RY*(10)C16	11624	0.000004710	2.047974464 Hartree
152	RY*(1)C17	11625	0.009679166	1.222648712 Hartree
153	RY*(2)C17	11626	0.003667945	1.148600833 Hartree
154	RY*(3)C17	11627	0.003007266	1.144227889 Hartree
155	RY*(4)C17	11628	0.001828447	1.465655760 Hartree
156	RY*(5)C17	11629	0.001219856	1.974425147 Hartree
157	RY*(6)C17	11630	0.000789122	1.616548082 Hartree
158	RY*(7)C17	11631	0.000696465	1.670355614 Hartree
159	RY*(8)C17	11632	0.000347794	1.979098723 Hartree
160	RY*(9)C17	11633	0.000106420	2.554250920 Hartree
161	RY*(10)C17	11634	0.000028140	3.820921342 Hartree
162	RY*(1)C18	11635	0.008967155	0.817927935 Hartree
163	RY*(2)C18	11636	0.003977924	1.217459736 Hartree
164	RY*(3)C18	11637	0.001676705	0.769228302 Hartree
165	RY*(4)C18	11638	0.000414905	1.550651799 Hartree
166	RY*(5)C18	11639	0.000072983	2.254216786 Hartree
167	RY*(6)C18	11640	0.000042889	1.971837608 Hartree
168	RY*(7)C18	11641	0.000021599	2.200619911 Hartree
169	RY*(8)C18	11642	0.000014330	2.475619034 Hartree
170	RY*(9)C18	11643	0.000013712	2.166474706 Hartree
171	RY*(10)C18	11644	0.000001754	3.777488860 Hartree
172	RY*(1)H19	11645	0.001273389	0.662549019 Hartree
173	RY*(1)H20	11646	0.001017894	0.667456891 Hartree
174	RY*(1)H21	11647	0.027872676	0.612550637 Hartree
175	RY*(1)H22	11648	0.002571013	0.609256451 Hartree
176	RY*(1)H23	11649	0.002336033	0.589168450 Hartree
177	RY*(1)H24	11650	0.002924707	0.591028241 Hartree
178	RY*(1)H25	11651	0.012248059	0.742285165 Hartree
179	RY*(1)H26	11652	0.004454956	0.630873904 Hartree
180	BD*(1)C1-C2		0.083710419	0.370849997 Hartree
181	BD*(1)C1-C17		0.075461897	0.368450852 Hartree
182	BD*(1)C1-H24		0.028990702	0.399558650 Hartree
183	BD*(1)C1-H25		0.081797540	0.346380251 Hartree
184	BD*(1)C2-C3		0.026419381	0.544723552 Hartree
185	BD*(1)C2-C7		0.019395691	0.551997456 Hartree
186	BD*(2)C2-C7		0.393848080	0.033824275 Hartree
187	BD*(1)C3-C4		0.023842639	0.551168278 Hartree
188	BD*(2)C3-C4		0.371760715	0.036233437 Hartree
189	BD*(1)C3-O15		0.033700499	0.226069592 Hartree
190	BD*(1)C4-C5		0.017911088	0.552697132 Hartree
191	BD*(1)C4-C11		0.013921294	0.395938641 Hartree
192	BD*(1)C5-C6		0.012527639	0.551674730 Hartree
193	BD*(2)C5-C6		0.345650923	0.035192147 Hartree
194	BD*(1)C5-H10		0.010384834	0.473652784 Hartree
195	BD*(1)C6-C7		0.012852202	0.549533496 Hartree
196	BD*(1)C6-H9		0.010495628	0.477719859 Hartree
197	BD*(1)C7-H8		0.012228882	0.464492893 Hartree
198	BD*(1)C11-H12		0.005702866	0.479927196 Hartree
199	BD*(1)C11-H13		0.006549347	0.464313896 Hartree
200	BD*(1)C11-H14		0.006610575	0.465250638 Hartree
201	BD*(1)O15-C16		0.028923243	0.205783838 Hartree
202	BD*(1)C16-C17		0.073545375	0.348921550 Hartree
203	BD*(1)C16-H22		0.017523687	0.440460326 Hartree
204	BD*(1)C16-H23		0.013829099	0.451839901 Hartree
205	BD*(1)C17-C18		0.022632603	0.654266075 Hartree
206	BD*(1)C17-H21		0.131627565	0.368640012 Hartree
207	BD*(1)C18-H19		0.011165943	0.485103410 Hartree
208	BD*(1)C18-H20		0.022850121	0.501282553 Hartree

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NATURE REVEALS EVERY SECRET ONCE. - RALPH WALDO EMERSON

WebMO Job Summary

610703: 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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