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	-502.753981884 Hartree
Dipole Moment	2.9871 Debye
Server	default (2770168)
CPU time	280.4 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	1.2191312	0.04066583957
b	0.8214031	0.02739905818
c	0.7741076	0.02582145012

Molecular Orbitals

Display Range		- / 208
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.11282 Hartree
2	-	2	-10.24333 Hartree
3	-	2	-10.20788 Hartree
4	-	2	-10.20342 Hartree
5	-	2	-10.19983 Hartree
6	-	2	-10.19712 Hartree
7	-	2	-10.19029 Hartree
8	-	2	-10.19012 Hartree
9	-	2	-10.18874 Hartree
10	-	2	-10.18494 Hartree
11	-	2	-10.18307 Hartree
12	-	2	-10.18184 Hartree
13	-	2	-1.02953 Hartree
14	-	2	-0.87151 Hartree
15	-	2	-0.81664 Hartree
16	-	2	-0.77142 Hartree
17	-	2	-0.75530 Hartree
18	-	2	-0.68376 Hartree
19	-	2	-0.68008 Hartree
20	-	2	-0.67086 Hartree
21	-	2	-0.58824 Hartree
22	-	2	-0.57729 Hartree
23	-	2	-0.55165 Hartree
24	-	2	-0.50138 Hartree
25	-	2	-0.49717 Hartree
26	-	2	-0.46624 Hartree
27	-	2	-0.44761 Hartree
28	-	2	-0.43981 Hartree
29	-	2	-0.42470 Hartree
30	-	2	-0.41364 Hartree
31	-	2	-0.41289 Hartree
32	-	2	-0.40121 Hartree
33	-	2	-0.39557 Hartree
34	-	2	-0.38381 Hartree
35	-	2	-0.37385 Hartree
36	-	2	-0.36468 Hartree
37	-	2	-0.35415 Hartree
38	-	2	-0.34745 Hartree
39	-	2	-0.33429 Hartree
40	-	2	-0.33339 Hartree
41	-	2	-0.32622 Hartree
42	-	2	-0.25421 Hartree
43	-	2	-0.23182 Hartree
44	-	2	-0.22399 Hartree
45	-	0	-0.07281 Hartree
46	-	0	0.01850 Hartree
47	-	0	0.03377 Hartree
48	-	0	0.08189 Hartree
49	-	0	0.10438 Hartree
50	-	0	0.11055 Hartree
51	-	0	0.11288 Hartree
52	-	0	0.13082 Hartree
53	-	0	0.13202 Hartree
54	-	0	0.14601 Hartree
55	-	0	0.15116 Hartree
56	-	0	0.15637 Hartree
57	-	0	0.17451 Hartree
58	-	0	0.17956 Hartree
59	-	0	0.18408 Hartree
60	-	0	0.19304 Hartree
61	-	0	0.20068 Hartree
62	-	0	0.20233 Hartree
63	-	0	0.23211 Hartree
64	-	0	0.23946 Hartree
65	-	0	0.25863 Hartree
66	-	0	0.26746 Hartree
67	-	0	0.28650 Hartree
68	-	0	0.29991 Hartree
69	-	0	0.33932 Hartree
70	-	0	0.34876 Hartree
71	-	0	0.37232 Hartree
72	-	0	0.37852 Hartree
73	-	0	0.46718 Hartree
74	-	0	0.48797 Hartree
75	-	0	0.49336 Hartree
76	-	0	0.51016 Hartree
77	-	0	0.51758 Hartree
78	-	0	0.52857 Hartree
79	-	0	0.54116 Hartree
80	-	0	0.55139 Hartree
81	-	0	0.57004 Hartree
82	-	0	0.58026 Hartree
83	-	0	0.59172 Hartree
84	-	0	0.61344 Hartree
85	-	0	0.61855 Hartree
86	-	0	0.62942 Hartree
87	-	0	0.63247 Hartree
88	-	0	0.64441 Hartree
89	-	0	0.65824 Hartree
90	-	0	0.66977 Hartree
91	-	0	0.67373 Hartree
92	-	0	0.69330 Hartree
93	-	0	0.70141 Hartree
94	-	0	0.72133 Hartree
95	-	0	0.73591 Hartree
96	-	0	0.76512 Hartree
97	-	0	0.76875 Hartree
98	-	0	0.78518 Hartree
99	-	0	0.79608 Hartree
100	-	0	0.81590 Hartree
101	-	0	0.82383 Hartree
102	-	0	0.83338 Hartree
103	-	0	0.84221 Hartree
104	-	0	0.84463 Hartree
105	-	0	0.85151 Hartree
106	-	0	0.87192 Hartree
107	-	0	0.88320 Hartree
108	-	0	0.89501 Hartree
109	-	0	0.89701 Hartree
110	-	0	0.89924 Hartree
111	-	0	0.91209 Hartree
112	-	0	0.92059 Hartree
113	-	0	0.92827 Hartree
114	-	0	0.94201 Hartree
115	-	0	0.94899 Hartree
116	-	0	0.96495 Hartree
117	-	0	0.96902 Hartree
118	-	0	1.01230 Hartree
119	-	0	1.05958 Hartree
120	-	0	1.07132 Hartree
121	-	0	1.08649 Hartree
122	-	0	1.09909 Hartree
123	-	0	1.10833 Hartree
124	-	0	1.14109 Hartree
125	-	0	1.16230 Hartree
126	-	0	1.18654 Hartree
127	-	0	1.22200 Hartree
128	-	0	1.25323 Hartree
129	-	0	1.30247 Hartree
130	-	0	1.31326 Hartree
131	-	0	1.33697 Hartree
132	-	0	1.38625 Hartree
133	-	0	1.40340 Hartree
134	-	0	1.43531 Hartree
135	-	0	1.45008 Hartree
136	-	0	1.46075 Hartree
137	-	0	1.49146 Hartree
138	-	0	1.52074 Hartree
139	-	0	1.56959 Hartree
140	-	0	1.58886 Hartree
141	-	0	1.65917 Hartree
142	-	0	1.68821 Hartree
143	-	0	1.70240 Hartree
144	-	0	1.73377 Hartree
145	-	0	1.76613 Hartree
146	-	0	1.78829 Hartree
147	-	0	1.81250 Hartree
148	-	0	1.82672 Hartree
149	-	0	1.84198 Hartree
150	-	0	1.86629 Hartree
151	-	0	1.89693 Hartree
152	-	0	1.89956 Hartree
153	-	0	1.90366 Hartree
154	-	0	1.92882 Hartree
155	-	0	1.94774 Hartree
156	-	0	1.97711 Hartree
157	-	0	1.98871 Hartree
158	-	0	2.00797 Hartree
159	-	0	2.02518 Hartree
160	-	0	2.06121 Hartree
161	-	0	2.08344 Hartree
162	-	0	2.10344 Hartree
163	-	0	2.12971 Hartree
164	-	0	2.13837 Hartree
165	-	0	2.14995 Hartree
166	-	0	2.17811 Hartree
167	-	0	2.19392 Hartree
168	-	0	2.20869 Hartree
169	-	0	2.25508 Hartree
170	-	0	2.25747 Hartree
171	-	0	2.28408 Hartree
172	-	0	2.31020 Hartree
173	-	0	2.32618 Hartree
174	-	0	2.32687 Hartree
175	-	0	2.35891 Hartree
176	-	0	2.39030 Hartree
177	-	0	2.40718 Hartree
178	-	0	2.42703 Hartree
179	-	0	2.47148 Hartree
180	-	0	2.48381 Hartree
181	-	0	2.52784 Hartree
182	-	0	2.62178 Hartree
183	-	0	2.63510 Hartree
184	-	0	2.65751 Hartree
185	-	0	2.69552 Hartree
186	-	0	2.73866 Hartree
187	-	0	2.74904 Hartree
188	-	0	2.78832 Hartree
189	-	0	2.80855 Hartree
190	-	0	2.82404 Hartree
191	-	0	2.88234 Hartree
192	-	0	2.90758 Hartree
193	-	0	2.96412 Hartree
194	-	0	3.07424 Hartree
195	-	0	3.24680 Hartree
196	-	0	3.43117 Hartree
197	-	0	4.09435 Hartree
198	-	0	4.12247 Hartree
199	-	0	4.14332 Hartree
200	-	0	4.18216 Hartree
201	-	0	4.21308 Hartree
202	-	0	4.28104 Hartree
203	-	0	4.31446 Hartree
204	-	0	4.43252 Hartree
205	-	0	4.43497 Hartree
206	-	0	4.52881 Hartree
207	-	0	4.67162 Hartree
208	-	0	4.94803 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.16507
2	C	0.51117
3	C	-0.09971
4	C	-0.15739
5	C	-0.28444
6	C	-0.11024
7	H	0.23247
8	H	0.24202
9	H	0.23356
10	C	-0.68605
11	H	0.25036
12	H	0.23008
13	H	0.25131
14	O	-0.56734
15	C	-0.65993
16	H	0.23324
17	H	0.25546
18	H	0.24177
19	C	-0.46918
20	C	-0.22296
21	C	-0.43047
22	H	0.22082
23	H	0.21009
24	H	0.23265
25	H	0.26757
26	H	0.24020

Natural Atomic Orbitals

Display Range		- / 208
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.998988170	-10.060581209 Hartree
2	C1 Val(2S)	0.923817785	-0.197749790 Hartree
3	C1 Ryd(3S)	0.000651185	1.747221930 Hartree
4	C1 Ryd(4S)	0.000032287	4.462008767 Hartree
5	C1 Val(2p)	1.085812999	-0.094336043 Hartree
6	C1 Ryd(3p)	0.003334047	0.892058316 Hartree
7	C1 Val(2p)	1.075048487	-0.096618667 Hartree
8	C1 Ryd(3p)	0.004878797	0.952582834 Hartree
9	C1 Val(2p)	1.065071824	-0.092852648 Hartree
10	C1 Ryd(3p)	0.003609097	0.876671382 Hartree
11	C1 Ryd(3d)	0.000572545	2.115256205 Hartree
12	C1 Ryd(3d)	0.000799727	2.356411409 Hartree
13	C1 Ryd(3d)	0.000944491	2.315326326 Hartree
14	C1 Ryd(3d)	0.000857950	2.329383493 Hartree
15	C1 Ryd(3d)	0.000649213	2.083125306 Hartree
16	C2 Cor(1S)	1.998972877	-10.091178694 Hartree
17	C2 Val(2S)	0.796743986	-0.088357122 Hartree
18	C2 Ryd(3S)	0.006236888	1.332261157 Hartree
19	C2 Ryd(4S)	0.000253665	3.845797677 Hartree
20	C2 Val(2p)	0.969406227	-0.035035118 Hartree
21	C2 Ryd(3p)	0.005811291	0.990729471 Hartree
22	C2 Val(2p)	0.869948802	-0.036626754 Hartree
23	C2 Ryd(3p)	0.008634101	0.883987427 Hartree
24	C2 Val(2p)	0.813228408	-0.021227021 Hartree
25	C2 Ryd(3p)	0.013333405	0.894792926 Hartree
26	C2 Ryd(3d)	0.000943680	2.459338795 Hartree
27	C2 Ryd(3d)	0.001801610	2.426846682 Hartree
28	C2 Ryd(3d)	0.000884979	2.540753470 Hartree
29	C2 Ryd(3d)	0.001236134	2.244542836 Hartree
30	C2 Ryd(3d)	0.001393374	2.391627748 Hartree
31	C3 Cor(1S)	1.998793043	-10.021891263 Hartree
32	C3 Val(2S)	0.881150419	-0.114202608 Hartree
33	C3 Ryd(3S)	0.001155829	1.073260924 Hartree
34	C3 Ryd(4S)	0.000091585	4.167854062 Hartree
35	C3 Val(2p)	1.072661388	-0.060286747 Hartree
36	C3 Ryd(3p)	0.004128659	1.105556793 Hartree
37	C3 Val(2p)	1.066870201	-0.061306527 Hartree
38	C3 Ryd(3p)	0.003886341	0.884090875 Hartree
39	C3 Val(2p)	1.063809715	-0.056542711 Hartree
40	C3 Ryd(3p)	0.004150821	0.931251742 Hartree
41	C3 Ryd(3d)	0.000838371	2.339997457 Hartree
42	C3 Ryd(3d)	0.000476336	2.324874714 Hartree
43	C3 Ryd(3d)	0.000445992	2.422975209 Hartree
44	C3 Ryd(3d)	0.000380218	2.165935223 Hartree
45	C3 Ryd(3d)	0.000866785	2.143410515 Hartree
46	C4 Cor(1S)	1.998909306	-10.033851658 Hartree
47	C4 Val(2S)	0.929699155	-0.139638684 Hartree
48	C4 Ryd(3S)	0.000769438	1.494896119 Hartree
49	C4 Ryd(4S)	0.000078091	3.706720562 Hartree
50	C4 Val(2p)	1.093633247	-0.065778000 Hartree
51	C4 Ryd(3p)	0.004020074	0.921231028 Hartree
52	C4 Val(2p)	1.082619402	-0.081609057 Hartree
53	C4 Ryd(3p)	0.003659051	0.908086521 Hartree
54	C4 Val(2p)	1.037777082	-0.057423818 Hartree
55	C4 Ryd(3p)	0.003105364	0.734955785 Hartree
56	C4 Ryd(3d)	0.000785604	2.175983320 Hartree
57	C4 Ryd(3d)	0.000570736	2.380900942 Hartree
58	C4 Ryd(3d)	0.000516522	2.310380088 Hartree
59	C4 Ryd(3d)	0.000519012	2.047567301 Hartree
60	C4 Ryd(3d)	0.000724941	2.139291039 Hartree
61	C5 Cor(1S)	1.998859218	-10.024448856 Hartree
62	C5 Val(2S)	0.932048695	-0.142629028 Hartree
63	C5 Ryd(3S)	0.000994343	1.351935896 Hartree
64	C5 Ryd(4S)	0.000038804	3.844730026 Hartree
65	C5 Val(2p)	1.077266232	-0.055004340 Hartree
66	C5 Ryd(3p)	0.004487302	0.679306968 Hartree
67	C5 Val(2p)	1.116807738	-0.081551546 Hartree
68	C5 Ryd(3p)	0.003906606	0.826605132 Hartree
69	C5 Val(2p)	1.142944892	-0.078627962 Hartree
70	C5 Ryd(3p)	0.004193161	0.948536728 Hartree
71	C5 Ryd(3d)	0.000440871	2.340459308 Hartree
72	C5 Ryd(3d)	0.000610669	2.307298025 Hartree
73	C5 Ryd(3d)	0.000679900	2.185149584 Hartree
74	C5 Ryd(3d)	0.000626521	2.157747448 Hartree
75	C5 Ryd(3d)	0.000536628	2.035489382 Hartree
76	C6 Cor(1S)	1.999040765	-10.052988420 Hartree
77	C6 Val(2S)	0.959821760	-0.180579663 Hartree
78	C6 Ryd(3S)	0.002040763	1.114983318 Hartree
79	C6 Ryd(4S)	0.000066098	4.296535119 Hartree
80	C6 Val(2p)	1.112334395	-0.071665459 Hartree
81	C6 Ryd(3p)	0.003808837	0.951491828 Hartree
82	C6 Val(2p)	0.986301078	-0.065099104 Hartree
83	C6 Ryd(3p)	0.003843206	0.716208028 Hartree
84	C6 Val(2p)	1.035431821	-0.070173528 Hartree
85	C6 Ryd(3p)	0.004450589	0.866788911 Hartree
86	C6 Ryd(3d)	0.000412128	2.307914014 Hartree
87	C6 Ryd(3d)	0.000962375	2.142142971 Hartree
88	C6 Ryd(3d)	0.000496614	2.248973835 Hartree
89	C6 Ryd(3d)	0.000873045	2.079549398 Hartree
90	C6 Ryd(3d)	0.000358336	2.082912594 Hartree
91	H7 Val(1S)	0.766319851	0.071680924 Hartree
92	H7 Ryd(2S)	0.001209137	0.592363480 Hartree
93	H8 Val(1S)	0.756887435	0.073823677 Hartree
94	H8 Ryd(2S)	0.001090816	0.573146212 Hartree
95	H9 Val(1S)	0.765106057	0.070021244 Hartree
96	H9 Ryd(2S)	0.001338874	0.594324847 Hartree
97	C10 Cor(1S)	1.999423435	-10.055460103 Hartree
98	C10 Val(2S)	1.105764049	-0.255179775 Hartree
99	C10 Ryd(3S)	0.000433841	1.300315471 Hartree
100	C10 Ryd(4S)	0.000011451	4.236270164 Hartree
101	C10 Val(2p)	1.125461886	-0.070076118 Hartree
102	C10 Ryd(3p)	0.001587005	0.591212687 Hartree
103	C10 Val(2p)	1.243646413	-0.084167100 Hartree
104	C10 Ryd(3p)	0.002639026	0.688256696 Hartree
105	C10 Val(2p)	1.202163532	-0.080207095 Hartree
106	C10 Ryd(3p)	0.001663948	0.624177225 Hartree
107	C10 Ryd(3d)	0.001021031	2.217893773 Hartree
108	C10 Ryd(3d)	0.000574728	2.135802925 Hartree
109	C10 Ryd(3d)	0.000385948	2.002627562 Hartree
110	C10 Ryd(3d)	0.000363243	1.968751252 Hartree
111	C10 Ryd(3d)	0.000909035	2.169349865 Hartree
112	H11 Val(1S)	0.748327596	0.084249322 Hartree
113	H11 Ryd(2S)	0.001309847	0.670602029 Hartree
114	H12 Val(1S)	0.769098929	0.072224834 Hartree
115	H12 Ryd(2S)	0.000817052	0.670743916 Hartree
116	H13 Val(1S)	0.747413550	0.085204697 Hartree
117	H13 Ryd(2S)	0.001280916	0.668997521 Hartree
118	O14 Cor(1S)	1.999799174	-18.838058675 Hartree
119	O14 Val(2S)	1.680575231	-0.855574597 Hartree
120	O14 Ryd(3S)	0.000300163	2.184353905 Hartree
121	O14 Ryd(4S)	0.000078439	3.545360647 Hartree
122	O14 Val(2p)	1.756577528	-0.232193000 Hartree
123	O14 Ryd(3p)	0.002572873	1.213503557 Hartree
124	O14 Val(2p)	1.584183331	-0.243527778 Hartree
125	O14 Ryd(3p)	0.001210075	1.223607428 Hartree
126	O14 Val(2p)	1.528026376	-0.257726570 Hartree
127	O14 Ryd(3p)	0.000606733	1.277653784 Hartree
128	O14 Ryd(3d)	0.001573727	1.946853547 Hartree
129	O14 Ryd(3d)	0.002652988	2.061167084 Hartree
130	O14 Ryd(3d)	0.003670028	2.372783186 Hartree
131	O14 Ryd(3d)	0.001506331	1.964886053 Hartree
132	O14 Ryd(3d)	0.004006082	2.042759798 Hartree
133	C15 Cor(1S)	1.999367747	-10.059670444 Hartree
134	C15 Val(2S)	1.102276244	-0.266777442 Hartree
135	C15 Ryd(3S)	0.000395463	1.317928269 Hartree
136	C15 Ryd(4S)	0.000017940	4.236456698 Hartree
137	C15 Val(2p)	1.245741285	-0.094198816 Hartree
138	C15 Ryd(3p)	0.002583464	0.744350478 Hartree
139	C15 Val(2p)	1.071629456	-0.079333096 Hartree
140	C15 Ryd(3p)	0.001511131	0.591468985 Hartree
141	C15 Val(2p)	1.230955875	-0.091563771 Hartree
142	C15 Ryd(3p)	0.002048720	0.709374153 Hartree
143	C15 Ryd(3d)	0.000262432	1.977508664 Hartree
144	C15 Ryd(3d)	0.001094990	2.169355571 Hartree
145	C15 Ryd(3d)	0.000960011	2.186489085 Hartree
146	C15 Ryd(3d)	0.000908409	2.213793140 Hartree
147	C15 Ryd(3d)	0.000180924	1.935920947 Hartree
148	H16 Val(1S)	0.765754098	0.068438759 Hartree
149	H16 Ryd(2S)	0.001002312	0.668032784 Hartree
150	H17 Val(1S)	0.742867644	0.088818244 Hartree
151	H17 Ryd(2S)	0.001673581	0.679729801 Hartree
152	H18 Val(1S)	0.757363991	0.074880382 Hartree
153	H18 Ryd(2S)	0.000869992	0.662096841 Hartree
154	C19 Cor(1S)	1.999204100	-10.056967250 Hartree
155	C19 Val(2S)	1.031099761	-0.236502518 Hartree
156	C19 Ryd(3S)	0.000916614	1.406456306 Hartree
157	C19 Ryd(4S)	0.000026246	4.308248557 Hartree
158	C19 Val(2p)	1.124108591	-0.085341306 Hartree
159	C19 Ryd(3p)	0.003924617	0.766459490 Hartree
160	C19 Val(2p)	1.131558852	-0.085169167 Hartree
161	C19 Ryd(3p)	0.003479387	0.738192067 Hartree
162	C19 Val(2p)	1.167513239	-0.089194846 Hartree
163	C19 Ryd(3p)	0.003691368	0.817970286 Hartree
164	C19 Ryd(3d)	0.000345907	2.010480294 Hartree
165	C19 Ryd(3d)	0.000851871	2.214245721 Hartree
166	C19 Ryd(3d)	0.001079232	2.226706153 Hartree
167	C19 Ryd(3d)	0.000972372	2.272543204 Hartree
168	C19 Ryd(3d)	0.000404886	1.989950729 Hartree
169	C20 Cor(1S)	1.999098337	-10.047382201 Hartree
170	C20 Val(2S)	0.980299640	-0.191112929 Hartree
171	C20 Ryd(3S)	0.001860372	1.039862934 Hartree
172	C20 Ryd(4S)	0.000042843	4.251008560 Hartree
173	C20 Val(2p)	1.116179785	-0.068951119 Hartree
174	C20 Ryd(3p)	0.003441197	0.857150258 Hartree
175	C20 Val(2p)	1.040883370	-0.040800984 Hartree
176	C20 Ryd(3p)	0.004290290	0.743048773 Hartree
177	C20 Val(2p)	1.070743396	-0.075975475 Hartree
178	C20 Ryd(3p)	0.003129278	0.827614998 Hartree
179	C20 Ryd(3d)	0.000489366	2.300121563 Hartree
180	C20 Ryd(3d)	0.000768605	2.155567085 Hartree
181	C20 Ryd(3d)	0.000702364	2.157976206 Hartree
182	C20 Ryd(3d)	0.000786908	2.194406554 Hartree
183	C20 Ryd(3d)	0.000241374	1.973892057 Hartree
184	C21 Cor(1S)	1.999077043	-10.044398787 Hartree
185	C21 Val(2S)	1.061061361	-0.216156073 Hartree
186	C21 Ryd(3S)	0.000760247	1.130885527 Hartree
187	C21 Ryd(4S)	0.000009788	3.940449280 Hartree
188	C21 Val(2p)	1.106581598	-0.063131041 Hartree
189	C21 Ryd(3p)	0.002366900	0.629265536 Hartree
190	C21 Val(2p)	1.154599803	-0.049581278 Hartree
191	C21 Ryd(3p)	0.003000374	0.740039252 Hartree
192	C21 Val(2p)	1.097712518	-0.077786379 Hartree
193	C21 Ryd(3p)	0.002475140	0.734850412 Hartree
194	C21 Ryd(3d)	0.000361596	2.179247729 Hartree
195	C21 Ryd(3d)	0.000720818	2.136149686 Hartree
196	C21 Ryd(3d)	0.000672637	2.027201584 Hartree
197	C21 Ryd(3d)	0.000849309	2.120836577 Hartree
198	C21 Ryd(3d)	0.000221293	1.883549885 Hartree
199	H22 Val(1S)	0.778468384	0.080404225 Hartree
200	H22 Ryd(2S)	0.000714508	0.614963448 Hartree
201	H23 Val(1S)	0.788972058	0.073262216 Hartree
202	H23 Ryd(2S)	0.000937575	0.628904463 Hartree
203	H24 Val(1S)	0.766213411	0.087779009 Hartree
204	H24 Ryd(2S)	0.001135003	0.641900647 Hartree
205	H25 Val(1S)	0.730332737	0.090251147 Hartree
206	H25 Ryd(2S)	0.002099016	0.684357081 Hartree
207	H26 Val(1S)	0.758267981	0.070405339 Hartree
208	H26 Ryd(2S)	0.001527166	0.683790355 Hartree

Natural Hybrid Orbitals

Display Range		- / 208
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(24.74%)p3.04(75.21%)d0.00(0.05%)	1.068294408	-0.117202236 Hartree
2	BD(1)C2(C1) 2s(32.78%)p2.05(67.17%)d0.00(0.04%)	0.975844898	-0.085888380 Hartree
3	BD(1)C1(C6) 1s(25.40%)p2.94(74.55%)d0.00(0.05%)	1.026062715	-0.109819775 Hartree
4	BD(1)C6(C1) 6s(32.98%)p2.03(66.97%)d0.00(0.04%)	0.972296574	-0.087770507 Hartree
5	BD(1)C1(C15) 1s(24.69%)p3.05(75.28%)d0.00(0.04%)	1.034548890	-0.125013541 Hartree
6	BD(1)C15(C1) 15s(28.76%)p2.47(71.19%)d0.00(0.04%)	0.934933575	-0.098957415 Hartree
7	BD(1)C1(C19) 1s(25.15%)p2.97(74.81%)d0.00(0.04%)	1.023223159	-0.121055929 Hartree
8	BD(1)C19(C1) 19s(27.36%)p2.65(72.60%)d0.00(0.04%)	0.950721786	-0.100292694 Hartree
9	BD(1)C2(C3) 2s(38.40%)p1.60(61.55%)d0.00(0.05%)	0.984491092	-0.032149763 Hartree
10	BD(1)C3(C2) 3s(34.14%)p1.93(65.81%)d0.00(0.05%)	1.041480908	-0.057869212 Hartree
11	BD(1)C2(O14) 2s(28.72%)p2.48(71.18%)d0.00(0.10%)	0.700085166	0.050355640 Hartree
12	BD(1)O14(C2) 14s(44.19%)p1.26(55.49%)d0.01(0.32%)	1.306147642	-0.476182141 Hartree
13	BD(2)C2(O14) 2s(0.00%)p1.00(99.85%)d0.00(0.15%)	0.796592210	-0.093366452 Hartree
14	BD(2)O14(C2) 14s(0.00%)p1.00(99.69%)d0.00(0.31%)	1.381679395	-0.220759444 Hartree
15	BD(1)C3(C4) 3s(34.91%)p1.86(65.06%)d0.00(0.03%)	1.005026398	-0.029908958 Hartree
16	BD(1)C4(C3) 4s(37.20%)p1.69(62.77%)d0.00(0.03%)	0.993899460	-0.030628894 Hartree
17	BD(2)C3(C4) 3s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.013281830	-0.094748332 Hartree
18	BD(2)C4(C3) 4s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.924221536	-0.107007379 Hartree
19	BD(1)C3(C10) 3s(30.92%)p2.23(69.06%)d0.00(0.02%)	1.027162224	-0.100145128 Hartree
20	BD(1)C10(C3) 10s(28.37%)p2.52(71.58%)d0.00(0.05%)	0.968768568	-0.078321645 Hartree
21	BD(1)C4(C5) 4s(36.63%)p1.73(63.32%)d0.00(0.04%)	0.999283705	-0.041337077 Hartree
22	BD(1)C5(C4) 5s(35.81%)p1.79(64.14%)d0.00(0.05%)	0.995859267	-0.036815561 Hartree
23	BD(1)C4(H9) 4s(26.16%)p2.82(73.79%)d0.00(0.05%)	1.230685239	-0.145246922 Hartree
24	BD(1)H9(C4) 9s(100.00%)	0.765100215	0.071465481 Hartree
25	BD(1)C5(C6) 5s(36.28%)p1.76(63.68%)d0.00(0.03%)	1.013393061	-0.043457799 Hartree
26	BD(1)C6(C5) 6s(37.99%)p1.63(61.97%)d0.00(0.04%)	0.982965513	-0.024930516 Hartree
27	BD(2)C5(C6) 5s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.028151770	-0.106557106 Hartree
28	BD(2)C6(C5) 6s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.911478373	-0.107826240 Hartree
29	BD(1)C5(H8) 5s(27.91%)p2.58(72.05%)d0.00(0.04%)	1.237376298	-0.149842593 Hartree
30	BD(1)H8(C5) 8s(100.00%)	0.756884107	0.074918814 Hartree
31	BD(1)C6(H7) 6s(28.94%)p2.45(71.01%)d0.00(0.06%)	1.232120928	-0.151368850 Hartree
32	BD(1)H7(C6) 7s(100.00%)	0.766314287	0.073125403 Hartree
33	BD(1)C10(H11) 10s(23.83%)p3.19(76.11%)d0.00(0.06%)	1.241683598	-0.132211783 Hartree
34	BD(1)H11(C10) 11s(100.00%)	0.748324445	0.085417066 Hartree
35	BD(1)C10(H12) 10s(23.91%)p3.18(76.03%)d0.00(0.06%)	1.227574888	-0.130552719 Hartree
36	BD(1)H12(C10) 12s(100.00%)	0.769098710	0.072522028 Hartree
37	BD(1)C10(H13) 10s(23.88%)p3.18(76.06%)d0.00(0.06%)	1.242508377	-0.132324064 Hartree
38	BD(1)H13(C10) 13s(100.00%)	0.747410476	0.086359446 Hartree
39	BD(1)C15(H16) 15s(23.41%)p3.27(76.52%)d0.00(0.06%)	1.230004444	-0.138561478 Hartree
40	BD(1)H16(C15) 16s(100.00%)	0.765753025	0.069104455 Hartree
41	BD(1)C15(H17) 15s(24.00%)p3.16(75.94%)d0.00(0.06%)	1.252314882	-0.139471461 Hartree
42	BD(1)H17(C15) 17s(100.00%)	0.742862718	0.090283858 Hartree
43	BD(1)C15(H18) 15s(23.79%)p3.20(76.15%)d0.00(0.06%)	1.237345165	-0.140290116 Hartree
44	BD(1)H18(C15) 18s(100.00%)	0.757363668	0.075248056 Hartree
45	BD(1)C19(C20) 19s(27.03%)p2.70(72.92%)d0.00(0.05%)	1.016260173	-0.098852542 Hartree
46	BD(1)C20(C19) 20s(32.82%)p2.05(67.14%)d0.00(0.04%)	0.981555507	-0.084458820 Hartree
47	BD(1)C19(H25) 19s(22.72%)p3.40(77.22%)d0.00(0.06%)	1.256208156	-0.140326357 Hartree
48	BD(1)H25(C19) 25s(100.00%)	0.730321268	0.092518521 Hartree
49	BD(1)C19(H26) 19s(22.88%)p3.37(77.06%)d0.00(0.06%)	1.235395280	-0.140038415 Hartree
50	BD(1)H26(C19) 26s(100.00%)	0.758262588	0.071893643 Hartree
51	BD(1)C20(C21) 20s(38.54%)p1.59(61.42%)d0.00(0.03%)	1.016860614	-0.041609795 Hartree
52	BD(1)C21(C20) 21s(39.66%)p1.52(60.30%)d0.00(0.04%)	0.982216146	-0.016627291 Hartree
53	BD(2)C20(C21) 20s(0.07%)p99.99(99.86%)d0.99(0.07%)	0.986600867	-0.099476956 Hartree
54	BD(2)C21(C20) 21s(0.06%)p99.99(99.87%)d1.11(0.07%)	1.019897934	-0.107391795 Hartree
55	BD(1)C20(H24) 20s(28.55%)p2.50(71.39%)d0.00(0.06%)	1.228860286	-0.134721428 Hartree
56	BD(1)H24(C20) 24s(100.00%)	0.766209188	0.089062588 Hartree
57	BD(1)C21(H22) 21s(30.16%)p2.31(69.78%)d0.00(0.06%)	1.215484079	-0.129326631 Hartree
58	BD(1)H22(C21) 22s(100.00%)	0.778467257	0.081069805 Hartree
59	BD(1)C21(H23) 21s(30.11%)p2.32(69.83%)d0.00(0.06%)	1.208409249	-0.130607430 Hartree
60	BD(1)H23(C21) 23s(100.00%)	0.788968514	0.074423107 Hartree
61	CR(1)C1 s(100.00%)p0.00(0.00%)	1.998988133	-10.060577199 Hartree
62	CR(1)C2 s(100.00%)p0.00(0.00%)	1.998976643	-10.091326763 Hartree
63	CR(1)C3 s(100.00%)p0.00(0.00%)	1.998795383	-10.022473521 Hartree
64	CR(1)C4 s(100.00%)p0.00(0.00%)	1.998914446	-10.034293525 Hartree
65	CR(1)C5 s(100.00%)p0.00(0.00%)	1.998865656	-10.024974384 Hartree
66	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999045727	-10.053150816 Hartree
67	CR(1)C10 s(100.00%)p0.00(0.00%)	1.999423860	-10.055215876 Hartree
68	CR(1)O14 s(100.00%)p0.00(0.00%)	1.999797783	-18.839266746 Hartree
69	CR(1)C15 s(100.00%)p0.00(0.00%)	1.999369136	-10.059114310 Hartree
70	CR(1)C19 s(100.00%)p0.00(0.00%)	1.999204965	-10.056630174 Hartree
71	CR(1)C20 s(100.00%)p0.00(0.00%)	1.999102130	-10.047690855 Hartree
72	CR(1)C21 s(100.00%)p0.00(0.00%)	1.999085307	-10.044763975 Hartree
73	LP(1)O14 s(55.68%)p0.80(44.27%)d0.00(0.05%)	1.977703749	-0.652771239 Hartree
74	LP(2)O14 s(0.09%)p99.99(99.70%)d2.29(0.21%)	1.897670349	-0.237829758 Hartree
75	RY*(1)C1 s(1.62%)p59.56(96.49%)d1.16(1.89%)	0.006384945	1.037408551 Hartree
76	RY*(2)C1 s(2.10%)p44.57(93.73%)d1.98(4.16%)	0.003883150	1.017822601 Hartree
77	RY*(3)C1 s(0.19%)p99.99(88.37%)d59.66(11.44%)	0.001469821	1.069965500 Hartree
78	RY*(4)C1 s(0.00%)p1.00(1.85%)d52.91(98.14%)	0.000602700	1.964009156 Hartree
79	RY*(5)C1 s(33.31%)p0.09(3.14%)d1.91(63.55%)	0.000480275	2.033923675 Hartree
80	RY*(6)C1 s(39.58%)p0.04(1.47%)d1.49(58.95%)	0.000453510	1.965365129 Hartree
81	RY*(7)C1 s(14.46%)p0.17(2.47%)d5.75(83.07%)	0.000287760	2.214983983 Hartree
82	RY*(8)C1 s(2.41%)p3.13(7.55%)d37.37(90.04%)	0.000245438	2.124555752 Hartree
83	RY*(9)C1 s(7.15%)p0.67(4.78%)d12.31(88.07%)	0.000117970	2.235034214 Hartree
84	RY*(10)C1 s(99.19%)p0.00(0.30%)d0.01(0.51%)	0.000025730	4.458507727 Hartree
85	RY*(1)C2 s(15.54%)p5.39(83.74%)d0.05(0.72%)	0.017486335	0.892576062 Hartree
86	RY*(2)C2 s(1.27%)p66.37(84.58%)d11.10(14.15%)	0.005522345	1.316271845 Hartree
87	RY*(3)C2 s(0.11%)p99.99(78.90%)d99.99(20.99%)	0.004307252	1.067099968 Hartree
88	RY*(4)C2 s(30.81%)p0.31(9.45%)d1.94(59.74%)	0.002430001	2.140348949 Hartree
89	RY*(5)C2 s(46.11%)p0.39(17.78%)d0.78(36.11%)	0.001463856	1.734735530 Hartree
90	RY*(6)C2 s(0.08%)p99.99(10.68%)d99.99(89.24%)	0.001099370	2.008625623 Hartree
91	RY*(7)C2 s(34.45%)p0.04(1.42%)d1.86(64.13%)	0.000314286	2.676511529 Hartree
92	RY*(8)C2 s(55.19%)p0.06(3.50%)d0.75(41.31%)	0.000129362	3.593809373 Hartree
93	RY*(9)C2 s(4.70%)p2.12(9.96%)d18.17(85.35%)	0.000062445	2.091926854 Hartree
94	RY*(10)C2 s(11.83%)p0.02(0.24%)d7.44(87.93%)	0.000024165	2.468723462 Hartree
95	RY*(1)C3 s(3.06%)p30.80(94.14%)d0.92(2.81%)	0.005095301	1.125096718 Hartree
96	RY*(2)C3 s(1.76%)p53.54(94.05%)d2.39(4.20%)	0.004622893	1.221066156 Hartree
97	RY*(3)C3 s(0.00%)p1.00(85.72%)d0.17(14.28%)	0.002358097	0.889853437 Hartree
98	RY*(4)C3 s(86.37%)p0.03(2.95%)d0.12(10.67%)	0.000923006	1.239375589 Hartree
99	RY*(5)C3 s(3.93%)p0.60(2.36%)d23.86(93.71%)	0.000302208	2.401549687 Hartree
100	RY*(6)C3 s(0.22%)p18.64(4.13%)d99.99(95.65%)	0.000267781	1.962884451 Hartree
101	RY*(7)C3 s(0.01%)p1.00(10.18%)d8.82(89.81%)	0.000199166	1.796160368 Hartree
102	RY*(8)C3 s(26.88%)p0.15(4.13%)d2.57(68.99%)	0.000102876	2.904377945 Hartree
103	RY*(9)C3 s(59.59%)p0.04(2.38%)d0.64(38.04%)	0.000068368	3.375813083 Hartree
104	RY*(10)C3 s(18.22%)p0.01(0.10%)d4.48(81.67%)	0.000019264	2.633945375 Hartree
105	RY*(1)C4 s(0.02%)p99.99(92.13%)d99.99(7.85%)	0.005357110	1.314666109 Hartree
106	RY*(2)C4 s(0.03%)p99.99(98.37%)d57.97(1.60%)	0.002893014	0.790191277 Hartree
107	RY*(3)C4 s(0.01%)p1.00(50.91%)d0.96(49.08%)	0.001315094	1.282938646 Hartree
108	RY*(4)C4 s(87.80%)p0.00(0.25%)d0.14(11.95%)	0.000333075	1.312484159 Hartree
109	RY*(5)C4 s(0.01%)p99.99(47.67%)d99.99(52.32%)	0.000244524	1.338890787 Hartree
110	RY*(6)C4 s(10.86%)p0.14(1.48%)d8.07(87.66%)	0.000125695	2.290783364 Hartree
111	RY*(7)C4 s(66.54%)p0.00(0.03%)d0.50(33.43%)	0.000065182	3.655210737 Hartree
112	RY*(8)C4 s(11.68%)p0.52(6.13%)d7.04(82.19%)	0.000029615	2.447429680 Hartree
113	RY*(9)C4 s(2.33%)p0.64(1.50%)d41.20(96.17%)	0.000008222	1.882514537 Hartree
114	RY*(10)C4 s(20.73%)p0.08(1.71%)d3.74(77.56%)	0.000011108	2.485115988 Hartree
115	RY*(1)C5 s(0.13%)p99.99(92.42%)d57.89(7.45%)	0.005306576	1.275833412 Hartree
116	RY*(2)C5 s(0.01%)p99.99(99.05%)d79.09(0.94%)	0.003692724	0.689696541 Hartree
117	RY*(3)C5 s(0.00%)p1.00(57.63%)d0.74(42.36%)	0.001116356	1.182245909 Hartree
118	RY*(4)C5 s(98.50%)p0.01(0.50%)d0.01(0.99%)	0.000359303	1.345946705 Hartree
119	RY*(5)C5 s(0.32%)p3.14(1.01%)d99.99(98.67%)	0.000144379	2.434574277 Hartree
120	RY*(6)C5 s(3.44%)p10.82(37.25%)d17.22(59.31%)	0.000080828	1.565555788 Hartree
121	RY*(7)C5 s(52.94%)p0.06(2.93%)d0.83(44.13%)	0.000052258	3.319071364 Hartree
122	RY*(8)C5 s(1.30%)p3.41(4.44%)d72.52(94.26%)	0.000024570	2.108122595 Hartree
123	RY*(9)C5 s(42.96%)p0.04(1.54%)d1.29(55.49%)	0.000015029	2.926402911 Hartree
124	RY*(10)C5 s(0.38%)p8.93(3.41%)d99.99(96.21%)	0.000003505	1.809194707 Hartree
125	RY*(1)C6 s(0.05%)p99.99(89.87%)d99.99(10.08%)	0.004306706	1.278495062 Hartree
126	RY*(2)C6 s(0.08%)p99.99(92.19%)d93.60(7.72%)	0.003262725	0.783064086 Hartree
127	RY*(3)C6 s(4.89%)p18.98(92.77%)d0.48(2.34%)	0.002907064	0.830035075 Hartree
128	RY*(4)C6 s(94.13%)p0.06(5.21%)d0.01(0.66%)	0.001420551	1.097976185 Hartree
129	RY*(5)C6 s(0.17%)p33.38(5.72%)d99.99(94.11%)	0.000196522	1.904914915 Hartree
130	RY*(6)C6 s(10.81%)p0.12(1.33%)d8.13(87.86%)	0.000125708	2.452572659 Hartree
131	RY*(7)C6 s(0.50%)p2.91(1.46%)d99.99(98.03%)	0.000052026	2.369331387 Hartree
132	RY*(8)C6 s(1.29%)p6.81(8.82%)d69.42(89.88%)	0.000031130	2.139071784 Hartree
133	RY*(9)C6 s(88.13%)p0.01(0.67%)d0.13(11.20%)	0.000017260	4.071469827 Hartree
134	RY*(10)C6 s(0.02%)p85.31(2.08%)d99.99(97.90%)	0.000015004	1.865109786 Hartree
135	RY*(1)H7 s(100.00%)	0.001214700	0.590919001 Hartree
136	RY*(1)H8 s(100.00%)	0.001094144	0.572051075 Hartree
137	RY*(1)H9 s(100.00%)	0.001344716	0.592880610 Hartree
138	RY*(1)C10 s(0.43%)p99.99(97.53%)d4.70(2.04%)	0.004163510	0.751949687 Hartree
139	RY*(2)C10 s(24.39%)p2.98(72.76%)d0.12(2.85%)	0.000958434	0.767301513 Hartree
140	RY*(3)C10 s(0.00%)p1.00(52.61%)d0.90(47.38%)	0.000729346	1.350724057 Hartree
141	RY*(4)C10 s(30.43%)p0.17(5.17%)d2.12(64.40%)	0.000148588	1.922522350 Hartree
142	RY*(5)C10 s(16.83%)p0.86(14.52%)d4.08(68.65%)	0.000036768	1.843418347 Hartree
143	RY*(6)C10 s(0.76%)p44.03(33.33%)d87.05(65.91%)	0.000017062	1.572067011 Hartree
144	RY*(7)C10 s(5.61%)p0.81(4.55%)d16.01(89.84%)	0.000009512	2.019580729 Hartree
145	RY*(8)C10 s(19.29%)p0.43(8.20%)d3.76(72.51%)	0.000009526	1.775985225 Hartree
146	RY*(9)C10 s(5.47%)p1.98(10.83%)d15.29(83.70%)	0.000010769	1.778108653 Hartree
147	RY*(10)C10 s(96.78%)p0.01(0.72%)d0.03(2.50%)	0.000005765	4.136535945 Hartree
148	RY*(1)H11 s(100.00%)	0.001312998	0.669434285 Hartree
149	RY*(1)H12 s(100.00%)	0.000817272	0.670446723 Hartree
150	RY*(1)H13 s(100.00%)	0.001283990	0.667842772 Hartree
151	RY*(1)O14 s(0.06%)p99.99(99.82%)d1.88(0.12%)	0.002911384	1.234778425 Hartree
152	RY*(2)O14 s(0.02%)p99.99(98.10%)d80.24(1.88%)	0.000887619	1.076471915 Hartree
153	RY*(3)O14 s(51.24%)p0.77(39.59%)d0.18(9.17%)	0.000259013	2.270161964 Hartree
154	RY*(4)O14 s(55.80%)p0.05(2.68%)d0.74(41.53%)	0.000122369	2.673491125 Hartree
155	RY*(5)O14 s(47.05%)p0.60(28.33%)d0.52(24.62%)	0.000082073	1.772522135 Hartree
156	RY*(6)O14 s(16.14%)p0.64(10.29%)d4.56(73.57%)	0.000049670	2.109283332 Hartree
157	RY*(7)O14 s(1.10%)p1.30(1.44%)d88.28(97.46%)	0.000006689	1.865319370 Hartree
158	RY*(8)O14 s(22.98%)p0.59(13.47%)d2.77(63.55%)	0.000007797	2.889998186 Hartree
159	RY*(9)O14 s(2.22%)p1.82(4.04%)d42.30(93.74%)	0.000005987	1.940851187 Hartree
160	RY*(10)O14 s(3.43%)p0.90(3.08%)d27.25(93.49%)	0.000007562	1.999780062 Hartree
161	RY*(1)C15 s(0.09%)p99.99(90.82%)d97.16(9.09%)	0.002829233	0.896109025 Hartree
162	RY*(2)C15 s(0.09%)p99.99(87.66%)d99.99(12.25%)	0.002196082	0.934176470 Hartree
163	RY*(3)C15 s(36.98%)p1.65(60.98%)d0.06(2.04%)	0.000630031	0.912994548 Hartree
164	RY*(4)C15 s(57.67%)p0.48(27.69%)d0.25(14.64%)	0.000167321	1.339523165 Hartree
165	RY*(5)C15 s(4.08%)p4.80(19.59%)d18.69(76.32%)	0.000074160	1.832473833 Hartree
166	RY*(6)C15 s(1.91%)p4.29(8.19%)d47.08(89.90%)	0.000034600	2.052502826 Hartree
167	RY*(7)C15 s(0.07%)p9.58(0.65%)d99.99(99.28%)	0.000008258	1.967862077 Hartree
168	RY*(8)C15 s(4.46%)p0.37(1.63%)d21.03(93.91%)	0.000015402	2.256607356 Hartree
169	RY*(9)C15 s(94.16%)p0.01(1.31%)d0.05(4.53%)	0.000001518	3.940641899 Hartree
170	RY*(10)C15 s(0.53%)p3.16(1.67%)d99.99(97.80%)	0.000010284	1.934606001 Hartree
171	RY*(1)H16 s(100.00%)	0.001003385	0.667367088 Hartree
172	RY*(1)H17 s(100.00%)	0.001678507	0.678264187 Hartree
173	RY*(1)H18 s(100.00%)	0.000870315	0.661729168 Hartree
174	RY*(1)C19 s(0.37%)p99.99(95.85%)d10.26(3.78%)	0.006200798	1.066433400 Hartree
175	RY*(2)C19 s(1.26%)p71.17(89.67%)d7.20(9.07%)	0.003091284	0.860003118 Hartree
176	RY*(3)C19 s(35.34%)p1.60(56.45%)d0.23(8.21%)	0.000878619	1.033884587 Hartree
177	RY*(4)C19 s(32.73%)p0.82(26.88%)d1.23(40.39%)	0.000667617	1.519599501 Hartree
178	RY*(5)C19 s(15.63%)p0.07(1.06%)d5.33(83.31%)	0.000270118	2.009525870 Hartree
179	RY*(6)C19 s(8.88%)p2.17(19.29%)d8.09(71.83%)	0.000127567	1.707470968 Hartree
180	RY*(7)C19 s(9.06%)p0.46(4.21%)d9.57(86.72%)	0.000075235	2.228423810 Hartree
181	RY*(8)C19 s(1.12%)p5.08(5.69%)d83.21(93.19%)	0.000043929	2.182491619 Hartree
182	RY*(9)C19 s(7.82%)p0.02(0.16%)d11.77(92.02%)	0.000021740	2.200808909 Hartree
183	RY*(10)C19 s(87.81%)p0.01(0.92%)d0.13(11.27%)	0.000009776	3.925576120 Hartree
184	RY*(1)C20 s(1.56%)p56.71(88.57%)d6.32(9.87%)	0.003942804	1.172218358 Hartree
185	RY*(2)C20 s(2.40%)p39.91(95.90%)d0.71(1.69%)	0.002949369	0.787631010 Hartree
186	RY*(3)C20 s(9.72%)p8.12(78.99%)d1.16(11.29%)	0.002258089	0.870326091 Hartree
187	RY*(4)C20 s(76.23%)p0.10(7.51%)d0.21(16.26%)	0.000572822	1.228449689 Hartree
188	RY*(5)C20 s(14.69%)p0.14(1.99%)d5.67(83.33%)	0.000133168	2.370927184 Hartree
189	RY*(6)C20 s(9.35%)p1.27(11.91%)d8.42(78.74%)	0.000059822	2.040114203 Hartree
190	RY*(7)C20 s(2.52%)p0.57(1.42%)d38.18(96.06%)	0.000016176	2.197860010 Hartree
191	RY*(8)C20 s(80.04%)p0.02(1.56%)d0.23(18.40%)	0.000017580	3.904836073 Hartree
192	RY*(9)C20 s(2.04%)p4.70(9.58%)d43.41(88.39%)	0.000018601	2.005908766 Hartree
193	RY*(10)C20 s(1.47%)p1.89(2.77%)d65.37(95.77%)	0.000009291	1.906112747 Hartree
194	RY*(1)C21 s(0.30%)p99.99(92.11%)d25.63(7.59%)	0.003905556	1.122424467 Hartree
195	RY*(2)C21 s(16.12%)p5.18(83.57%)d0.02(0.31%)	0.001213747	0.655781432 Hartree
196	RY*(3)C21 s(2.99%)p31.27(93.55%)d1.16(3.46%)	0.000196024	0.659002195 Hartree
197	RY*(4)C21 s(51.78%)p0.16(8.26%)d0.77(39.97%)	0.000034022	1.335262414 Hartree
198	RY*(5)C21 s(92.85%)p0.04(4.01%)d0.03(3.14%)	0.000002203	3.885171504 Hartree
199	RY*(6)C21 s(7.36%)p0.44(3.24%)d12.15(89.40%)	0.000004017	2.085486425 Hartree
200	RY*(7)C21 s(8.20%)p0.65(5.30%)d10.55(86.50%)	0.000007350	2.060419064 Hartree
201	RY*(8)C21 s(6.18%)p0.27(1.65%)d14.93(92.18%)	0.000006911	1.935558111 Hartree
202	RY*(9)C21 s(10.68%)p0.70(7.52%)d7.66(81.80%)	0.000005141	1.912236853 Hartree
203	RY*(10)C21 s(3.55%)p0.29(1.02%)d26.89(95.43%)	0.000002737	1.848796566 Hartree
204	RY*(1)H22 s(100.00%)	0.000715635	0.614297868 Hartree
205	RY*(1)H23 s(100.00%)	0.000941118	0.627743572 Hartree
206	RY*(1)H24 s(100.00%)	0.001139225	0.640617067 Hartree
207	RY*(1)H25 s(100.00%)	0.002110485	0.682089707 Hartree
208	RY*(1)H26 s(100.00%)	0.001532558	0.682302051 Hartree

Natural Bond Orbitals

Display Range		- / 208
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	11653, 11654	1.964992445	-0.607299767 Hartree
2	BD(1)C1-C6	11655, 11656	1.969059013	-0.620824518 Hartree
3	BD(1)C1-C15	11657, 11658	1.951260447	-0.590359796 Hartree
4	BD(1)C1-C19	11659, 11660	1.943139437	-0.588825054 Hartree
5	BD(1)C2-C3	11661, 11662	1.974994675	-0.726400537 Hartree
6	BD(1)C2-O14	11663, 11664	1.993318139	-1.062474950 Hartree
7	BD(2)C2-O14	11665, 11666	1.957887982	-0.353519414 Hartree
8	BD(1)C3-C4	11667, 11668	1.972594817	-0.726117085 Hartree
9	BD(2)C3-C4	11669, 11670	1.750112379	-0.261293619 Hartree
10	BD(1)C3-C10	11671, 11672	1.976898128	-0.603985076 Hartree
11	BD(1)C4-C5	11673, 11674	1.975315689	-0.739878066 Hartree
12	BD(1)C4-H9	11675, 11676	1.977385397	-0.510219483 Hartree
13	BD(1)C5-C6	11677, 11678	1.979140708	-0.735378893 Hartree
14	BD(2)C5-C6	11679, 11680	1.831972361	-0.268169031 Hartree
15	BD(1)C5-H8	11681, 11682	1.975856113	-0.511719142 Hartree
16	BD(1)C6-H7	11683, 11684	1.982750538	-0.519592588 Hartree
17	BD(1)C10-H11	11685, 11686	1.980771047	-0.480487712 Hartree
18	BD(1)C10-H12	11687, 11688	1.991483867	-0.487303647 Hartree
19	BD(1)C10-H13	11689, 11690	1.980691744	-0.480499968 Hartree
20	BD(1)C15-H16	11691, 11692	1.988782349	-0.491081553 Hartree
21	BD(1)C15-H17	11693, 11694	1.986364664	-0.485553755 Hartree
22	BD(1)C15-H18	11695, 11696	1.989607389	-0.489831208 Hartree
23	BD(1)C19-C20	11697, 11698	1.980973171	-0.612287280 Hartree
24	BD(1)C19-H25	11699, 11700	1.970539880	-0.480575332 Hartree
25	BD(1)C19-H26	11701, 11702	1.980440931	-0.487813199 Hartree
26	BD(1)C20-C21	11703, 11704	1.990759180	-0.727097404 Hartree
27	BD(2)C20-C21	11705, 11706	1.980685647	-0.261335610 Hartree
28	BD(1)C20-H24	11707, 11708	1.977999155	-0.503958403 Hartree
29	BD(1)C21-H22	11709, 11710	1.986552367	-0.507422482 Hartree
30	BD(1)C21-H23	11711, 11712	1.986800924	-0.509941720 Hartree
31	CR(1)C1	11713	1.998988133	-10.060577199 Hartree
32	CR(1)C2	11714	1.998976643	-10.091326763 Hartree
33	CR(1)C3	11715	1.998795383	-10.022473521 Hartree
34	CR(1)C4	11716	1.998914446	-10.034293525 Hartree
35	CR(1)C5	11717	1.998865656	-10.024974384 Hartree
36	CR(1)C6	11718	1.999045727	-10.053150816 Hartree
37	CR(1)C10	11719	1.999423860	-10.055215876 Hartree
38	CR(1)O14	11720	1.999797783	-18.839266746 Hartree
39	CR(1)C15	11721	1.999369136	-10.059114310 Hartree
40	CR(1)C19	11722	1.999204965	-10.056630174 Hartree
41	CR(1)C20	11723	1.999102130	-10.047690855 Hartree
42	CR(1)C21	11724	1.999085307	-10.044763975 Hartree
43	LP(1)O14	11725	1.977703749	-0.652771239 Hartree
44	LP(2)O14	11726	1.897670349	-0.237829758 Hartree
45	RY*(1)C1	11727	0.006384945	1.037408551 Hartree
46	RY*(2)C1	11728	0.003883150	1.017822601 Hartree
47	RY*(3)C1	11729	0.001469821	1.069965500 Hartree
48	RY*(4)C1	11730	0.000602700	1.964009156 Hartree
49	RY*(5)C1	11731	0.000480275	2.033923675 Hartree
50	RY*(6)C1	11732	0.000453510	1.965365129 Hartree
51	RY*(7)C1	11733	0.000287760	2.214983983 Hartree
52	RY*(8)C1	11734	0.000245438	2.124555752 Hartree
53	RY*(9)C1	11735	0.000117970	2.235034214 Hartree
54	RY*(10)C1	11736	0.000025730	4.458507727 Hartree
55	RY*(1)C2	11737	0.017486335	0.892576062 Hartree
56	RY*(2)C2	11738	0.005522345	1.316271845 Hartree
57	RY*(3)C2	11739	0.004307252	1.067099968 Hartree
58	RY*(4)C2	11740	0.002430001	2.140348949 Hartree
59	RY*(5)C2	11741	0.001463856	1.734735530 Hartree
60	RY*(6)C2	11742	0.001099370	2.008625623 Hartree
61	RY*(7)C2	11743	0.000314286	2.676511529 Hartree
62	RY*(8)C2	11744	0.000129362	3.593809373 Hartree
63	RY*(9)C2	11745	0.000062445	2.091926854 Hartree
64	RY*(10)C2	11746	0.000024165	2.468723462 Hartree
65	RY*(1)C3	11747	0.005095301	1.125096718 Hartree
66	RY*(2)C3	11748	0.004622893	1.221066156 Hartree
67	RY*(3)C3	11749	0.002358097	0.889853437 Hartree
68	RY*(4)C3	11750	0.000923006	1.239375589 Hartree
69	RY*(5)C3	11751	0.000302208	2.401549687 Hartree
70	RY*(6)C3	11752	0.000267781	1.962884451 Hartree
71	RY*(7)C3	11753	0.000199166	1.796160368 Hartree
72	RY*(8)C3	11754	0.000102876	2.904377945 Hartree
73	RY*(9)C3	11755	0.000068368	3.375813083 Hartree
74	RY*(10)C3	11756	0.000019264	2.633945375 Hartree
75	RY*(1)C4	11757	0.005357110	1.314666109 Hartree
76	RY*(2)C4	11758	0.002893014	0.790191277 Hartree
77	RY*(3)C4	11759	0.001315094	1.282938646 Hartree
78	RY*(4)C4	11760	0.000333075	1.312484159 Hartree
79	RY*(5)C4	11761	0.000244524	1.338890787 Hartree
80	RY*(6)C4	11762	0.000125695	2.290783364 Hartree
81	RY*(7)C4	11763	0.000065182	3.655210737 Hartree
82	RY*(8)C4	11764	0.000029615	2.447429680 Hartree
83	RY*(9)C4	11765	0.000008222	1.882514537 Hartree
84	RY*(10)C4	11766	0.000011108	2.485115988 Hartree
85	RY*(1)C5	11767	0.005306576	1.275833412 Hartree
86	RY*(2)C5	11768	0.003692724	0.689696541 Hartree
87	RY*(3)C5	11769	0.001116356	1.182245909 Hartree
88	RY*(4)C5	11770	0.000359303	1.345946705 Hartree
89	RY*(5)C5	11771	0.000144379	2.434574277 Hartree
90	RY*(6)C5	11772	0.000080828	1.565555788 Hartree
91	RY*(7)C5	11773	0.000052258	3.319071364 Hartree
92	RY*(8)C5	11774	0.000024570	2.108122595 Hartree
93	RY*(9)C5	11775	0.000015029	2.926402911 Hartree
94	RY*(10)C5	11776	0.000003505	1.809194707 Hartree
95	RY*(1)C6	11777	0.004306706	1.278495062 Hartree
96	RY*(2)C6	11778	0.003262725	0.783064086 Hartree
97	RY*(3)C6	11779	0.002907064	0.830035075 Hartree
98	RY*(4)C6	11780	0.001420551	1.097976185 Hartree
99	RY*(5)C6	11781	0.000196522	1.904914915 Hartree
100	RY*(6)C6	11782	0.000125708	2.452572659 Hartree
101	RY*(7)C6	11783	0.000052026	2.369331387 Hartree
102	RY*(8)C6	11784	0.000031130	2.139071784 Hartree
103	RY*(9)C6	11785	0.000017260	4.071469827 Hartree
104	RY*(10)C6	11786	0.000015004	1.865109786 Hartree
105	RY*(1)H7	11787	0.001214700	0.590919001 Hartree
106	RY*(1)H8	11788	0.001094144	0.572051075 Hartree
107	RY*(1)H9	11789	0.001344716	0.592880610 Hartree
108	RY*(1)C10	11790	0.004163510	0.751949687 Hartree
109	RY*(2)C10	11791	0.000958434	0.767301513 Hartree
110	RY*(3)C10	11792	0.000729346	1.350724057 Hartree
111	RY*(4)C10	11793	0.000148588	1.922522350 Hartree
112	RY*(5)C10	11794	0.000036768	1.843418347 Hartree
113	RY*(6)C10	11795	0.000017062	1.572067011 Hartree
114	RY*(7)C10	11796	0.000009512	2.019580729 Hartree
115	RY*(8)C10	11797	0.000009526	1.775985225 Hartree
116	RY*(9)C10	11798	0.000010769	1.778108653 Hartree
117	RY*(10)C10	11799	0.000005765	4.136535945 Hartree
118	RY*(1)H11	11800	0.001312998	0.669434285 Hartree
119	RY*(1)H12	11801	0.000817272	0.670446723 Hartree
120	RY*(1)H13	11802	0.001283990	0.667842772 Hartree
121	RY*(1)O14	11803	0.002911384	1.234778425 Hartree
122	RY*(2)O14	11804	0.000887619	1.076471915 Hartree
123	RY*(3)O14	11805	0.000259013	2.270161964 Hartree
124	RY*(4)O14	11806	0.000122369	2.673491125 Hartree
125	RY*(5)O14	11807	0.000082073	1.772522135 Hartree
126	RY*(6)O14	11808	0.000049670	2.109283332 Hartree
127	RY*(7)O14	11809	0.000006689	1.865319370 Hartree
128	RY*(8)O14	11810	0.000007797	2.889998186 Hartree
129	RY*(9)O14	11811	0.000005987	1.940851187 Hartree
130	RY*(10)O14	11812	0.000007562	1.999780062 Hartree
131	RY*(1)C15	11813	0.002829233	0.896109025 Hartree
132	RY*(2)C15	11814	0.002196082	0.934176470 Hartree
133	RY*(3)C15	11815	0.000630031	0.912994548 Hartree
134	RY*(4)C15	11816	0.000167321	1.339523165 Hartree
135	RY*(5)C15	11817	0.000074160	1.832473833 Hartree
136	RY*(6)C15	11818	0.000034600	2.052502826 Hartree
137	RY*(7)C15	11819	0.000008258	1.967862077 Hartree
138	RY*(8)C15	11820	0.000015402	2.256607356 Hartree
139	RY*(9)C15	11821	0.000001518	3.940641899 Hartree
140	RY*(10)C15	11822	0.000010284	1.934606001 Hartree
141	RY*(1)H16	11823	0.001003385	0.667367088 Hartree
142	RY*(1)H17	11824	0.001678507	0.678264187 Hartree
143	RY*(1)H18	11825	0.000870315	0.661729168 Hartree
144	RY*(1)C19	11826	0.006200798	1.066433400 Hartree
145	RY*(2)C19	11827	0.003091284	0.860003118 Hartree
146	RY*(3)C19	11828	0.000878619	1.033884587 Hartree
147	RY*(4)C19	11829	0.000667617	1.519599501 Hartree
148	RY*(5)C19	11830	0.000270118	2.009525870 Hartree
149	RY*(6)C19	11831	0.000127567	1.707470968 Hartree
150	RY*(7)C19	11832	0.000075235	2.228423810 Hartree
151	RY*(8)C19	11833	0.000043929	2.182491619 Hartree
152	RY*(9)C19	11834	0.000021740	2.200808909 Hartree
153	RY*(10)C19	11835	0.000009776	3.925576120 Hartree
154	RY*(1)C20	11836	0.003942804	1.172218358 Hartree
155	RY*(2)C20	11837	0.002949369	0.787631010 Hartree
156	RY*(3)C20	11838	0.002258089	0.870326091 Hartree
157	RY*(4)C20	11839	0.000572822	1.228449689 Hartree
158	RY*(5)C20	11840	0.000133168	2.370927184 Hartree
159	RY*(6)C20	11841	0.000059822	2.040114203 Hartree
160	RY*(7)C20	11842	0.000016176	2.197860010 Hartree
161	RY*(8)C20	11843	0.000017580	3.904836073 Hartree
162	RY*(9)C20	11844	0.000018601	2.005908766 Hartree
163	RY*(10)C20	11845	0.000009291	1.906112747 Hartree
164	RY*(1)C21	11846	0.003905556	1.122424467 Hartree
165	RY*(2)C21	11847	0.001213747	0.655781432 Hartree
166	RY*(3)C21	11848	0.000196024	0.659002195 Hartree
167	RY*(4)C21	11849	0.000034022	1.335262414 Hartree
168	RY*(5)C21	11850	0.000002203	3.885171504 Hartree
169	RY*(6)C21	11851	0.000004017	2.085486425 Hartree
170	RY*(7)C21	11852	0.000007350	2.060419064 Hartree
171	RY*(8)C21	11853	0.000006911	1.935558111 Hartree
172	RY*(9)C21	11854	0.000005141	1.912236853 Hartree
173	RY*(10)C21	11855	0.000002737	1.848796566 Hartree
174	RY*(1)H22	11856	0.000715635	0.614297868 Hartree
175	RY*(1)H23	11857	0.000941118	0.627743572 Hartree
176	RY*(1)H24	11858	0.001139225	0.640617067 Hartree
177	RY*(1)H25	11859	0.002110485	0.682089707 Hartree
178	RY*(1)H26	11860	0.001532558	0.682302051 Hartree
179	BD*(1)C1-C2		0.079146861	0.404209152 Hartree
180	BD*(1)C1-C6		0.029300275	0.423234237 Hartree
181	BD*(1)C1-C15		0.018222017	0.366388840 Hartree
182	BD*(1)C1-C19		0.030805508	0.367476431 Hartree
183	BD*(1)C2-C3		0.050977325	0.636381563 Hartree
184	BD*(1)C2-O14		0.012914669	0.636648449 Hartree
185	BD*(2)C2-O14		0.220383622	0.039393518 Hartree
186	BD*(1)C3-C4		0.026331040	0.665579233 Hartree
187	BD*(2)C3-C4		0.187390987	0.059537908 Hartree
188	BD*(1)C3-C10		0.019032662	0.425518304 Hartree
189	BD*(1)C4-C5		0.019827282	0.661725427 Hartree
190	BD*(1)C4-H9		0.018400057	0.436438042 Hartree
191	BD*(1)C5-C6		0.017217865	0.666990578 Hartree
192	BD*(2)C5-C6		0.107657782	0.053785685 Hartree
193	BD*(1)C5-H8		0.018404292	0.436795362 Hartree
194	BD*(1)C6-H7		0.015684677	0.441349141 Hartree
195	BD*(1)C10-H11		0.009236997	0.433692995 Hartree
196	BD*(1)C10-H12		0.005189730	0.429272956 Hartree
197	BD*(1)C10-H13		0.009227109	0.434535350 Hartree
198	BD*(1)C15-H16		0.006975119	0.421624530 Hartree
199	BD*(1)C15-H17		0.008812936	0.436366152 Hartree
200	BD*(1)C15-H18		0.005101444	0.424789147 Hartree
201	BD*(1)C19-C20		0.016842509	0.428975918 Hartree
202	BD*(1)C19-H25		0.015989543	0.432767496 Hartree
203	BD*(1)C19-H26		0.013216937	0.419668427 Hartree
204	BD*(1)C20-C21		0.008317579	0.668860319 Hartree
205	BD*(2)C20-C21		0.025813154	0.054466859 Hartree
206	BD*(1)C20-H24		0.017070319	0.458299563 Hartree
207	BD*(1)C21-H22		0.007398970	0.459165655 Hartree
208	BD*(1)C21-H23		0.010576839	0.453757397 Hartree

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You don't have to suffer to be a poet. Adolescence is enough suffering for anyone. -- John Ciardi

WebMO Job Summary

610704: 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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