WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₁₁H₁₂O₂
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-576.850173103 Hartree
Dipole Moment	2.0466 Debye
Server	batch (116102)
CPU time	75.6 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	2.8173518	0.09397674040
b	0.2717790	0.00906557162
c	0.2486382	0.00829367762

Partial Charges

Atom	Symbol	Charge
1	C	-0.029622
2	C	-0.460201
3	H	0.151164
4	H	0.160305
5	H	0.160305
6	O	-0.483624
7	C	0.627372
8	C	-0.211014
9	C	-0.148726
10	C	0.167359
11	C	-0.187399
12	C	-0.131383
13	C	-0.123976
14	C	-0.131406
15	C	-0.171015
16	H	0.135390
17	H	0.136094
18	H	0.136186
19	H	0.136956
20	H	0.140144
21	H	0.166497
22	H	0.147300
23	O	-0.503704
24	H	0.158499
25	H	0.158499

Molecular Orbitals

Display Range		- / 219
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.18194 Hartree
2	-	2	-19.12322 Hartree
3	-	2	-10.30553 Hartree
4	-	2	-10.23833 Hartree
5	-	2	-10.20828 Hartree
6	-	2	-10.20768 Hartree
7	-	2	-10.20043 Hartree
8	-	2	-10.19988 Hartree
9	-	2	-10.19959 Hartree
10	-	2	-10.19886 Hartree
11	-	2	-10.19817 Hartree
12	-	2	-10.19572 Hartree
13	-	2	-10.18330 Hartree
14	-	2	-1.08944 Hartree
15	-	2	-1.00117 Hartree
16	-	2	-0.86573 Hartree
17	-	2	-0.80564 Hartree
18	-	2	-0.77290 Hartree
19	-	2	-0.75350 Hartree
20	-	2	-0.73975 Hartree
21	-	2	-0.66458 Hartree
22	-	2	-0.62413 Hartree
23	-	2	-0.61175 Hartree
24	-	2	-0.58027 Hartree
25	-	2	-0.54775 Hartree
26	-	2	-0.52253 Hartree
27	-	2	-0.50244 Hartree
28	-	2	-0.48519 Hartree
29	-	2	-0.46852 Hartree
30	-	2	-0.46262 Hartree
31	-	2	-0.44632 Hartree
32	-	2	-0.42971 Hartree
33	-	2	-0.42745 Hartree
34	-	2	-0.41609 Hartree
35	-	2	-0.40098 Hartree
36	-	2	-0.38965 Hartree
37	-	2	-0.38123 Hartree
38	-	2	-0.38055 Hartree
39	-	2	-0.35943 Hartree
40	-	2	-0.35537 Hartree
41	-	2	-0.34656 Hartree
42	-	2	-0.34400 Hartree
43	-	2	-0.30498 Hartree
44	-	2	-0.29095 Hartree
45	-	2	-0.26506 Hartree
46	-	2	-0.25912 Hartree
47	-	2	-0.23296 Hartree
48	-	0	-0.06233 Hartree
49	-	0	-0.00753 Hartree
50	-	0	0.02382 Hartree
51	-	0	0.08793 Hartree
52	-	0	0.09769 Hartree
53	-	0	0.10449 Hartree
54	-	0	0.10775 Hartree
55	-	0	0.13275 Hartree
56	-	0	0.13999 Hartree
57	-	0	0.15324 Hartree
58	-	0	0.15553 Hartree
59	-	0	0.15761 Hartree
60	-	0	0.16699 Hartree
61	-	0	0.16880 Hartree
62	-	0	0.17626 Hartree
63	-	0	0.19066 Hartree
64	-	0	0.19762 Hartree
65	-	0	0.20988 Hartree
66	-	0	0.23804 Hartree
67	-	0	0.25148 Hartree
68	-	0	0.28065 Hartree
69	-	0	0.29121 Hartree
70	-	0	0.29512 Hartree
71	-	0	0.31751 Hartree
72	-	0	0.33811 Hartree
73	-	0	0.35354 Hartree
74	-	0	0.40592 Hartree
75	-	0	0.42445 Hartree
76	-	0	0.48231 Hartree
77	-	0	0.50564 Hartree
78	-	0	0.52923 Hartree
79	-	0	0.53106 Hartree
80	-	0	0.53462 Hartree
81	-	0	0.54123 Hartree
82	-	0	0.54318 Hartree
83	-	0	0.55555 Hartree
84	-	0	0.56269 Hartree
85	-	0	0.56922 Hartree
86	-	0	0.57633 Hartree
87	-	0	0.57679 Hartree
88	-	0	0.58329 Hartree
89	-	0	0.58916 Hartree
90	-	0	0.60569 Hartree
91	-	0	0.61008 Hartree
92	-	0	0.61567 Hartree
93	-	0	0.62038 Hartree
94	-	0	0.63067 Hartree
95	-	0	0.64533 Hartree
96	-	0	0.66549 Hartree
97	-	0	0.68042 Hartree
98	-	0	0.69288 Hartree
99	-	0	0.71025 Hartree
100	-	0	0.72998 Hartree
101	-	0	0.75989 Hartree
102	-	0	0.77132 Hartree
103	-	0	0.78693 Hartree
104	-	0	0.81152 Hartree
105	-	0	0.82632 Hartree
106	-	0	0.83120 Hartree
107	-	0	0.84790 Hartree
108	-	0	0.85189 Hartree
109	-	0	0.86590 Hartree
110	-	0	0.88321 Hartree
111	-	0	0.89388 Hartree
112	-	0	0.89981 Hartree
113	-	0	0.90504 Hartree
114	-	0	0.91192 Hartree
115	-	0	0.92901 Hartree
116	-	0	0.93238 Hartree
117	-	0	0.94234 Hartree
118	-	0	0.95885 Hartree
119	-	0	0.97807 Hartree
120	-	0	0.98435 Hartree
121	-	0	1.00395 Hartree
122	-	0	1.01192 Hartree
123	-	0	1.03760 Hartree
124	-	0	1.05985 Hartree
125	-	0	1.10197 Hartree
126	-	0	1.10798 Hartree
127	-	0	1.11857 Hartree
128	-	0	1.14319 Hartree
129	-	0	1.17208 Hartree
130	-	0	1.21222 Hartree
131	-	0	1.23243 Hartree
132	-	0	1.24504 Hartree
133	-	0	1.28415 Hartree
134	-	0	1.29503 Hartree
135	-	0	1.33197 Hartree
136	-	0	1.33957 Hartree
137	-	0	1.38371 Hartree
138	-	0	1.38519 Hartree
139	-	0	1.42416 Hartree
140	-	0	1.43320 Hartree
141	-	0	1.43761 Hartree
142	-	0	1.45631 Hartree
143	-	0	1.46483 Hartree
144	-	0	1.48403 Hartree
145	-	0	1.49196 Hartree
146	-	0	1.50416 Hartree
147	-	0	1.53247 Hartree
148	-	0	1.57476 Hartree
149	-	0	1.66059 Hartree
150	-	0	1.69361 Hartree
151	-	0	1.71220 Hartree
152	-	0	1.76571 Hartree
153	-	0	1.78458 Hartree
154	-	0	1.80101 Hartree
155	-	0	1.80114 Hartree
156	-	0	1.81311 Hartree
157	-	0	1.86407 Hartree
158	-	0	1.88486 Hartree
159	-	0	1.89061 Hartree
160	-	0	1.90075 Hartree
161	-	0	1.90469 Hartree
162	-	0	1.93924 Hartree
163	-	0	1.96047 Hartree
164	-	0	1.97588 Hartree
165	-	0	1.98338 Hartree
166	-	0	2.01743 Hartree
167	-	0	2.02095 Hartree
168	-	0	2.04506 Hartree
169	-	0	2.05445 Hartree
170	-	0	2.08749 Hartree
171	-	0	2.13128 Hartree
172	-	0	2.14158 Hartree
173	-	0	2.14312 Hartree
174	-	0	2.15282 Hartree
175	-	0	2.17782 Hartree
176	-	0	2.18850 Hartree
177	-	0	2.23429 Hartree
178	-	0	2.25325 Hartree
179	-	0	2.28841 Hartree
180	-	0	2.29228 Hartree
181	-	0	2.30294 Hartree
182	-	0	2.31878 Hartree
183	-	0	2.32725 Hartree
184	-	0	2.33927 Hartree
185	-	0	2.44314 Hartree
186	-	0	2.47720 Hartree
187	-	0	2.48769 Hartree
188	-	0	2.52266 Hartree
189	-	0	2.56422 Hartree
190	-	0	2.58422 Hartree
191	-	0	2.62342 Hartree
192	-	0	2.64516 Hartree
193	-	0	2.66835 Hartree
194	-	0	2.69382 Hartree
195	-	0	2.71528 Hartree
196	-	0	2.72101 Hartree
197	-	0	2.74350 Hartree
198	-	0	2.75780 Hartree
199	-	0	2.84085 Hartree
200	-	0	2.87191 Hartree
201	-	0	2.95329 Hartree
202	-	0	2.97011 Hartree
203	-	0	3.10979 Hartree
204	-	0	3.15679 Hartree
205	-	0	3.24800 Hartree
206	-	0	3.41647 Hartree
207	-	0	3.97724 Hartree
208	-	0	4.07090 Hartree
209	-	0	4.09106 Hartree
210	-	0	4.10933 Hartree
211	-	0	4.14429 Hartree
212	-	0	4.18757 Hartree
213	-	0	4.23409 Hartree
214	-	0	4.32032 Hartree
215	-	0	4.37676 Hartree
216	-	0	4.39602 Hartree
217	-	0	4.42156 Hartree
218	-	0	4.54047 Hartree
219	-	0	4.71452 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.11385
2	C	-0.70078
3	H	0.23909
4	H	0.23671
5	H	0.23671
6	O	-0.55887
7	C	0.78920
8	C	-0.33014
9	C	-0.15049
10	C	-0.09157
11	C	-0.20108
12	C	-0.23571
13	C	-0.22400
14	C	-0.23490
15	C	-0.20053
16	H	0.23849
17	H	0.24275
18	H	0.24235
19	H	0.24403
20	H	0.24126
21	H	0.25187
22	H	0.23928
23	O	-0.61002
24	H	0.22510
25	H	0.22510

Natural Atomic Orbitals

Display Range		- / 219
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999996711	-10.238307410 Hartree
2	C1 Val(2s)	1.041262246	-0.189664265 Hartree
3	C1 Ryd(3s)	0.002226297	1.248355132 Hartree
4	C1 Ryd(4s)	0.000047984	4.289768518 Hartree
5	C1 Val(2p)	1.039354912	-0.064565309 Hartree
6	C1 Ryd(3p)	0.002596745	0.626090997 Hartree
7	C1 Val(2p)	0.776187882	-0.041549472 Hartree
8	C1 Ryd(3p)	0.002529017	0.715523941 Hartree
9	C1 Val(2p)	1.241576381	-0.091761591 Hartree
10	C1 Ryd(3p)	0.001589230	0.721708145 Hartree
11	C1 Ryd(3d)	0.001582538	2.313644830 Hartree
12	C1 Ryd(3d)	0.001989226	2.180199098 Hartree
13	C1 Ryd(3d)	0.000694048	1.852665414 Hartree
14	C1 Ryd(3d)	0.001052306	2.042128264 Hartree
15	C1 Ryd(3d)	0.001167269	2.133030003 Hartree
16	C2 Cor(1s)	1.999997193	-10.183280747 Hartree
17	C2 Val(2s)	1.117015761	-0.196290310 Hartree
18	C2 Ryd(3s)	0.000402677	1.240612943 Hartree
19	C2 Ryd(4s)	0.000027643	4.252793032 Hartree
20	C2 Val(2p)	1.176799494	-0.075308053 Hartree
21	C2 Ryd(3p)	0.001101604	0.601082375 Hartree
22	C2 Val(2p)	1.149022860	-0.073812049 Hartree
23	C2 Ryd(3p)	0.001588920	0.604689611 Hartree
24	C2 Val(2p)	1.249413614	-0.086100160 Hartree
25	C2 Ryd(3p)	0.001218916	0.632286107 Hartree
26	C2 Ryd(3d)	0.001152440	2.202560197 Hartree
27	C2 Ryd(3d)	0.001544809	2.172827120 Hartree
28	C2 Ryd(3d)	0.000081752	1.797540170 Hartree
29	C2 Ryd(3d)	0.000380949	1.898238569 Hartree
30	C2 Ryd(3d)	0.001030497	2.082299941 Hartree
31	H3 Val(1s)	0.760232434	0.092242839 Hartree
32	H3 Ryd(2s)	0.000682467	0.654329358 Hartree
33	H4 Val(1s)	0.762037495	0.099231491 Hartree
34	H4 Ryd(2s)	0.001253180	0.655744235 Hartree
35	H5 Val(1s)	0.762037495	0.099231491 Hartree
36	H5 Ryd(2s)	0.001253180	0.655744235 Hartree
37	O6 Cor(1s)	1.999998856	-19.181903239 Hartree
38	O6 Val(2s)	1.626785926	-0.714121688 Hartree
39	O6 Ryd(3s)	0.001180738	2.057453105 Hartree
40	O6 Ryd(4s)	0.000075640	3.725944396 Hartree
41	O6 Val(2p)	1.740587292	-0.321159053 Hartree
42	O6 Ryd(3p)	0.001596121	1.255468419 Hartree
43	O6 Val(2p)	1.388566560	-0.287323502 Hartree
44	O6 Ryd(3p)	0.001167415	1.468325452 Hartree
45	O6 Val(2p)	1.789520223	-0.308931227 Hartree
46	O6 Ryd(3p)	0.001753013	1.082138692 Hartree
47	O6 Ryd(3d)	0.002521398	2.552431643 Hartree
48	O6 Ryd(3d)	0.001958192	1.882292535 Hartree
49	O6 Ryd(3d)	0.000263975	1.960650990 Hartree
50	O6 Ryd(3d)	0.001555267	2.191754283 Hartree
51	O6 Ryd(3d)	0.001336502	2.154886701 Hartree
52	C7 Cor(1s)	1.999996561	-10.305500335 Hartree
53	C7 Val(2s)	0.776936296	-0.084604191 Hartree
54	C7 Ryd(3s)	0.002937093	1.638265151 Hartree
55	C7 Ryd(4s)	0.000348438	3.066776591 Hartree
56	C7 Val(2p)	0.767357397	0.071371650 Hartree
57	C7 Ryd(3p)	0.021711219	0.850389313 Hartree
58	C7 Val(2p)	0.827244401	0.004616053 Hartree
59	C7 Ryd(3p)	0.007098453	0.889636373 Hartree
60	C7 Val(2p)	0.795285966	-0.115574037 Hartree
61	C7 Ryd(3p)	0.000829432	0.596929316 Hartree
62	C7 Ryd(3d)	0.004523406	2.628618276 Hartree
63	C7 Ryd(3d)	0.002623465	2.157654347 Hartree
64	C7 Ryd(3d)	0.001322703	1.943469547 Hartree
65	C7 Ryd(3d)	0.002119263	2.483555213 Hartree
66	C7 Ryd(3d)	0.000462318	2.368950279 Hartree
67	C8 Cor(1s)	1.999997644	-10.195710239 Hartree
68	C8 Val(2s)	0.995597956	-0.113368324 Hartree
69	C8 Ryd(3s)	0.000941867	1.147585154 Hartree
70	C8 Ryd(4s)	0.000088183	4.158991176 Hartree
71	C8 Val(2p)	1.191076787	-0.055720492 Hartree
72	C8 Ryd(3p)	0.003916044	1.125842228 Hartree
73	C8 Val(2p)	1.081786060	-0.018786921 Hartree
74	C8 Ryd(3p)	0.003472855	0.820208379 Hartree
75	C8 Val(2p)	1.048681723	-0.115055528 Hartree
76	C8 Ryd(3p)	0.001153052	0.620782842 Hartree
77	C8 Ryd(3d)	0.000966882	2.415658145 Hartree
78	C8 Ryd(3d)	0.000333907	1.792357848 Hartree
79	C8 Ryd(3d)	0.000386370	1.932488371 Hartree
80	C8 Ryd(3d)	0.000986601	2.383320178 Hartree
81	C8 Ryd(3d)	0.000750923	2.264402140 Hartree
82	C9 Cor(1s)	1.999997817	-10.208200317 Hartree
83	C9 Val(2s)	0.961384070	-0.093279085 Hartree
84	C9 Ryd(3s)	0.001055405	1.204967178 Hartree
85	C9 Ryd(4s)	0.000068511	4.070290321 Hartree
86	C9 Val(2p)	1.202631349	-0.059321282 Hartree
87	C9 Ryd(3p)	0.005770511	1.128015006 Hartree
88	C9 Val(2p)	1.062193466	0.002754428 Hartree
89	C9 Ryd(3p)	0.003558284	0.832318115 Hartree
90	C9 Val(2p)	0.909850892	-0.108534552 Hartree
91	C9 Ryd(3p)	0.000378945	0.617511279 Hartree
92	C9 Ryd(3d)	0.000737551	2.373264056 Hartree
93	C9 Ryd(3d)	0.000223265	1.773853194 Hartree
94	C9 Ryd(3d)	0.000809294	1.945942072 Hartree
95	C9 Ryd(3d)	0.001111092	2.439059687 Hartree
96	C9 Ryd(3d)	0.000722553	2.235961860 Hartree
97	C10 Cor(1s)	1.999998072	-10.207688702 Hartree
98	C10 Val(2s)	0.883828063	-0.061093765 Hartree
99	C10 Ryd(3s)	0.000206275	1.259591945 Hartree
100	C10 Ryd(4s)	0.000069915	4.057969647 Hartree
101	C10 Val(2p)	1.098311021	-0.018826731 Hartree
102	C10 Ryd(3p)	0.004417171	1.127289101 Hartree
103	C10 Val(2p)	1.081910564	-0.020170508 Hartree
104	C10 Ryd(3p)	0.004910906	1.162101250 Hartree
105	C10 Val(2p)	1.014371100	-0.103706308 Hartree
106	C10 Ryd(3p)	0.000430812	0.691426463 Hartree
107	C10 Ryd(3d)	0.000770321	2.487692144 Hartree
108	C10 Ryd(3d)	0.000531752	1.928164093 Hartree
109	C10 Ryd(3d)	0.000556662	1.908403872 Hartree
110	C10 Ryd(3d)	0.000755252	2.481744194 Hartree
111	C10 Ryd(3d)	0.000498942	2.319423327 Hartree
112	C11 Cor(1s)	1.999997893	-10.199522994 Hartree
113	C11 Val(2s)	0.956551754	-0.091448284 Hartree
114	C11 Ryd(3s)	0.000467901	1.206438427 Hartree
115	C11 Ryd(4s)	0.000074106	4.105193918 Hartree
116	C11 Val(2p)	1.195258826	-0.053317147 Hartree
117	C11 Ryd(3p)	0.005124272	1.125911335 Hartree
118	C11 Val(2p)	1.056904755	-0.000756618 Hartree
119	C11 Ryd(3p)	0.002775590	0.748925458 Hartree
120	C11 Val(2p)	0.979912144	-0.108644087 Hartree
121	C11 Ryd(3p)	0.000584036	0.619478653 Hartree
122	C11 Ryd(3d)	0.000783815	2.383107558 Hartree
123	C11 Ryd(3d)	0.000314077	1.793097815 Hartree
124	C11 Ryd(3d)	0.000533830	1.935968940 Hartree
125	C11 Ryd(3d)	0.001055624	2.382677263 Hartree
126	C11 Ryd(3d)	0.000736786	2.254517079 Hartree
127	C12 Cor(1s)	1.999997890	-10.198239554 Hartree
128	C12 Val(2s)	0.964341894	-0.096626736 Hartree
129	C12 Ryd(3s)	0.000458944	1.298873366 Hartree
130	C12 Ryd(4s)	0.000058528	3.975805047 Hartree
131	C12 Val(2p)	1.106020028	-0.018651382 Hartree
132	C12 Ryd(3p)	0.004279096	0.832498150 Hartree
133	C12 Val(2p)	1.156870549	-0.035648708 Hartree
134	C12 Ryd(3p)	0.004663468	0.976308313 Hartree
135	C12 Val(2p)	0.994912429	-0.107320662 Hartree
136	C12 Ryd(3p)	0.000644870	0.616546050 Hartree
137	C12 Ryd(3d)	0.001024381	2.353576433 Hartree
138	C12 Ryd(3d)	0.000473888	1.893898012 Hartree
139	C12 Ryd(3d)	0.000405295	1.838797573 Hartree
140	C12 Ryd(3d)	0.000815447	2.373521886 Hartree
141	C12 Ryd(3d)	0.000742641	2.246297621 Hartree
142	C13 Cor(1s)	1.999997904	-10.200317402 Hartree
143	C13 Val(2s)	0.968480807	-0.100791579 Hartree
144	C13 Ryd(3s)	0.000412329	1.257350872 Hartree
145	C13 Ryd(4s)	0.000055786	4.011344804 Hartree
146	C13 Val(2p)	1.087948055	-0.012616324 Hartree
147	C13 Ryd(3p)	0.003953583	0.770701117 Hartree
148	C13 Val(2p)	1.171413539	-0.042972388 Hartree
149	C13 Ryd(3p)	0.004733355	1.025835505 Hartree
150	C13 Val(2p)	0.982747595	-0.108096817 Hartree
151	C13 Ryd(3p)	0.000779286	0.616313454 Hartree
152	C13 Ryd(3d)	0.000966050	2.355165445 Hartree
153	C13 Ryd(3d)	0.000498980	1.908769164 Hartree
154	C13 Ryd(3d)	0.000378568	1.818262740 Hartree
155	C13 Ryd(3d)	0.000889257	2.364313591 Hartree
156	C13 Ryd(3d)	0.000743340	2.234173283 Hartree
157	C14 Cor(1s)	1.999997904	-10.198978102 Hartree
158	C14 Val(2s)	0.965136773	-0.097966820 Hartree
159	C14 Ryd(3s)	0.000461671	1.268564255 Hartree
160	C14 Ryd(4s)	0.000061122	4.008411174 Hartree
161	C14 Val(2p)	1.199772742	-0.052648607 Hartree
162	C14 Ryd(3p)	0.005332254	1.108733097 Hartree
163	C14 Val(2p)	1.061861756	-0.001886066 Hartree
164	C14 Ryd(3p)	0.003696205	0.696587235 Hartree
165	C14 Val(2p)	0.994491544	-0.107924271 Hartree
166	C14 Ryd(3p)	0.000604805	0.616593015 Hartree
167	C14 Ryd(3d)	0.000788974	2.376221621 Hartree
168	C14 Ryd(3d)	0.000345228	1.790084090 Hartree
169	C14 Ryd(3d)	0.000550056	1.940375193 Hartree
170	C14 Ryd(3d)	0.001057766	2.351858534 Hartree
171	C14 Ryd(3d)	0.000739901	2.241969004 Hartree
172	C15 Cor(1s)	1.999997878	-10.199792263 Hartree
173	C15 Val(2s)	0.953000884	-0.088522698 Hartree
174	C15 Ryd(3s)	0.000454710	1.226017583 Hartree
175	C15 Ryd(4s)	0.000070898	4.087701446 Hartree
176	C15 Val(2p)	1.096573235	-0.012567304 Hartree
177	C15 Ryd(3p)	0.003862226	0.859942683 Hartree
178	C15 Val(2p)	1.158384204	-0.039709973 Hartree
179	C15 Ryd(3p)	0.003815930	1.043340319 Hartree
180	C15 Val(2p)	0.980468380	-0.108390757 Hartree
181	C15 Ryd(3p)	0.000500948	0.623207835 Hartree
182	C15 Ryd(3d)	0.001001381	2.392072726 Hartree
183	C15 Ryd(3d)	0.000416383	1.893881558 Hartree
184	C15 Ryd(3d)	0.000422527	1.838623770 Hartree
185	C15 Ryd(3d)	0.000825169	2.389232073 Hartree
186	C15 Ryd(3d)	0.000732571	2.262854167 Hartree
187	H16 Val(1s)	0.760618156	0.097100818 Hartree
188	H16 Ryd(2s)	0.000893200	0.640354575 Hartree
189	H17 Val(1s)	0.756476325	0.099380256 Hartree
190	H17 Ryd(2s)	0.000778309	0.577454461 Hartree
191	H18 Val(1s)	0.756881211	0.099401860 Hartree
192	H18 Ryd(2s)	0.000769231	0.576000400 Hartree
193	H19 Val(1s)	0.755183708	0.100991643 Hartree
194	H19 Ryd(2s)	0.000785795	0.576780186 Hartree
195	H20 Val(1s)	0.757814452	0.097078127 Hartree
196	H20 Ryd(2s)	0.000924783	0.596758461 Hartree
197	H21 Val(1s)	0.746138809	0.105099730 Hartree
198	H21 Ryd(2s)	0.001990607	0.653959344 Hartree
199	H22 Val(1s)	0.759723999	0.098355871 Hartree
200	H22 Ryd(2s)	0.001000962	0.657111223 Hartree
201	O23 Cor(1s)	1.999998957	-19.123055675 Hartree
202	O23 Val(2s)	1.704318849	-0.652517525 Hartree
203	O23 Ryd(3s)	0.000260927	2.055156324 Hartree
204	O23 Ryd(4s)	0.000051297	3.679903005 Hartree
205	O23 Val(2p)	1.584600691	-0.265711257 Hartree
206	O23 Ryd(3p)	0.000272169	1.386670027 Hartree
207	O23 Val(2p)	1.838396221	-0.240520470 Hartree
208	O23 Ryd(3p)	0.001351436	1.224126697 Hartree
209	O23 Val(2p)	1.466567443	-0.231223153 Hartree
210	O23 Ryd(3p)	0.000667104	1.043450608 Hartree
211	O23 Ryd(3d)	0.004018919	2.160339826 Hartree
212	O23 Ryd(3d)	0.004111669	2.012400640 Hartree
213	O23 Ryd(3d)	0.000030601	1.832045769 Hartree
214	O23 Ryd(3d)	0.004111160	2.442487474 Hartree
215	O23 Ryd(3d)	0.001263062	2.092158351 Hartree
216	H24 Val(1s)	0.772915186	0.096976997 Hartree
217	H24 Ryd(2s)	0.001985987	0.650038719 Hartree
218	H25 Val(1s)	0.772915186	0.096976997 Hartree
219	H25 Ryd(2s)	0.001985987	0.650038719 Hartree

Natural Hybrid Orbitals

Display Range		- / 219
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999996711	-10.238307410 Hartree
2	CR(1)C2 s(100.00%)	1.999997193	-10.183280747 Hartree
3	CR(1)O6 s(100.00%)	1.999998856	-19.181903239 Hartree
4	CR(1)C7 s(100.00%)	1.999996561	-10.305500335 Hartree
5	CR(1)C8 s(100.00%)	1.999997644	-10.195710239 Hartree
6	CR(1)C9 s(100.00%)	1.999997817	-10.208200317 Hartree
7	CR(1)C10 s(100.00%)	1.999998072	-10.207688702 Hartree
8	CR(1)C11 s(100.00%)	1.999997893	-10.199522994 Hartree
9	CR(1)C12 s(100.00%)	1.999997890	-10.198239554 Hartree
10	CR(1)C13 s(100.00%)	1.999997904	-10.200317402 Hartree
11	CR(1)C14 s(100.00%)	1.999997904	-10.198978102 Hartree
12	CR(1)C15 s(100.00%)	1.999997878	-10.199792263 Hartree
13	CR(1)O23 s(100.00%)	1.999998957	-19.123055675 Hartree
14	LP(1)O6 s(39.68%)p1.52(60.25%)d0.00(0.07%)	1.965092779	-0.490017230 Hartree
15	LP(2)O6 s(0.00%)p1.00(99.89%)d0.00(0.11%)	1.791531364	-0.309910184 Hartree
16	LP(1)O23 s(58.73%)p0.70(41.22%)d0.00(0.05%)	1.976999015	-0.536732292 Hartree
17	LP(2)O23 s(0.01%)p1.00(99.78%)d0.00(0.22%)	1.842581770	-0.242878848 Hartree
18	BD(1)C1(C2) 1s(29.58%)p2.38(70.36%)d0.00(0.06%)	1.001913856	-0.072208917 Hartree
19	BD(1)C2(C1) 2s(28.12%)p2.55(71.82%)d0.00(0.06%)	0.998335550	-0.068186447 Hartree
20	BD(1)C1(O6) 1s(18.44%)p4.41(81.32%)d0.01(0.24%)	0.633129747	-0.033540424 Hartree
21	BD(1)O6(C1) 6s(28.10%)p2.56(71.79%)d0.00(0.11%)	1.386372327	-0.406365622 Hartree
22	BD(1)C1(H24) 1s(26.06%)p2.83(73.85%)d0.00(0.10%)	1.234810754	-0.126354264 Hartree
23	BD(1)H24(C1) 24s(100.00%)	0.772897752	0.099744170 Hartree
24	BD(1)C1(H25) 1s(26.06%)p2.83(73.85%)d0.00(0.10%)	1.234810754	-0.126354264 Hartree
25	BD(1)H25(C1) 25s(100.00%)	0.772897752	0.099744170 Hartree
26	BD(1)C2(H3) 2s(23.69%)p3.22(76.22%)d0.00(0.09%)	1.227823797	-0.114558981 Hartree
27	BD(1)H3(C2) 3s(100.00%)	0.760232432	0.092209944 Hartree
28	BD(1)C2(H4) 2s(24.10%)p3.15(75.81%)d0.00(0.08%)	1.235471392	-0.114759929 Hartree
29	BD(1)H4(C2) 4s(100.00%)	0.762035710	0.100130416 Hartree
30	BD(1)C2(H5) 2s(24.10%)p3.15(75.81%)d0.00(0.08%)	1.235471392	-0.114759929 Hartree
31	BD(1)H5(C2) 5s(100.00%)	0.762035710	0.100130416 Hartree
32	BD(1)O6(C7) 6s(32.18%)p2.10(67.68%)d0.00(0.14%)	1.409806475	-0.423377357 Hartree
33	BD(1)C7(O6) 7s(27.11%)p2.68(72.65%)d0.01(0.24%)	0.685660064	0.006467599 Hartree
34	BD(1)C7(C8) 7s(38.78%)p1.58(61.16%)d0.00(0.06%)	0.992437750	-0.065378333 Hartree
35	BD(1)C8(C7) 8s(31.28%)p2.19(68.65%)d0.00(0.07%)	1.043160106	-0.069651211 Hartree
36	BD(1)C7(O23) 7s(34.06%)p1.93(65.77%)d0.00(0.17%)	0.699060166	0.087740764 Hartree
37	BD(1)O23(C7) 23s(41.23%)p1.42(58.44%)d0.01(0.33%)	1.317625394	-0.376636832 Hartree
38	BD(2)C7(O23) 7s(0.00%)p1.00(99.75%)d0.00(0.25%)	0.795277201	-0.111752072 Hartree
39	BD(2)O23(C7) 23s(0.00%)p1.00(99.71%)d0.00(0.29%)	1.470671890	-0.231711375 Hartree
40	BD(1)C8(C9) 8s(38.65%)p1.59(61.29%)d0.00(0.06%)	0.991417310	0.023228795 Hartree
41	BD(1)C9(C8) 9s(38.03%)p1.63(61.91%)d0.00(0.06%)	1.001719448	0.015429340 Hartree
42	BD(2)C8(C9) 8s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.049477330	-0.115708069 Hartree
43	BD(2)C9(C8) 9s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.910270412	-0.107924072 Hartree
44	BD(1)C8(H22) 8s(30.04%)p2.33(69.89%)d0.00(0.07%)	1.237201289	-0.124445346 Hartree
45	BD(1)H22(C8) 22s(100.00%)	0.759720272	0.099570218 Hartree
46	BD(1)C9(C10) 9s(34.45%)p1.90(65.49%)d0.00(0.06%)	0.979210697	-0.027121781 Hartree
47	BD(1)C10(C9) 10s(32.36%)p2.09(67.59%)d0.00(0.05%)	1.020481818	-0.046371192 Hartree
48	BD(1)C9(H21) 9s(27.50%)p2.63(72.42%)d0.00(0.08%)	1.248774873	-0.121939951 Hartree
49	BD(1)H21(C9) 21s(100.00%)	0.746126341	0.107310081 Hartree
50	BD(1)C10(C11) 10s(33.59%)p1.98(66.37%)d0.00(0.05%)	1.022264440	-0.022558332 Hartree
51	BD(1)C11(C10) 11s(35.36%)p1.83(64.58%)d0.00(0.07%)	0.973920868	0.000449081 Hartree
52	BD(2)C10(C11) 10s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.014344596	-0.103822780 Hartree
53	BD(2)C11(C10) 11s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.980195011	-0.108623204 Hartree
54	BD(1)C10(C15) 10s(33.99%)p1.94(65.96%)d0.00(0.05%)	1.023018702	-0.024295103 Hartree
55	BD(1)C15(C10) 15s(35.12%)p1.85(64.82%)d0.00(0.07%)	0.976204010	0.001348720 Hartree
56	BD(1)C11(C12) 11s(35.81%)p1.79(64.13%)d0.00(0.06%)	1.001121858	-0.006452803 Hartree
57	BD(1)C12(C11) 12s(35.47%)p1.82(64.47%)d0.00(0.06%)	0.993014818	-0.002147729 Hartree
58	BD(1)C11(H20) 11s(28.74%)p2.48(71.18%)d0.00(0.08%)	1.237832156	-0.123917421 Hartree
59	BD(1)H20(C11) 20s(100.00%)	0.757812575	0.097912280 Hartree
60	BD(1)C12(C13) 12s(35.37%)p1.83(64.57%)d0.00(0.06%)	0.998972743	-0.007141417 Hartree
61	BD(1)C13(C12) 13s(35.46%)p1.82(64.48%)d0.00(0.06%)	0.996995489	-0.006207186 Hartree
62	BD(2)C12(C13) 12s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.995429042	-0.108232794 Hartree
63	BD(2)C13(C12) 13s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.983287994	-0.109014097 Hartree
64	BD(1)C12(H19) 12s(29.08%)p2.44(70.84%)d0.00(0.08%)	1.240353477	-0.123671243 Hartree
65	BD(1)H19(C12) 19s(100.00%)	0.755182687	0.101614236 Hartree
66	BD(1)C13(C14) 13s(35.30%)p1.83(64.63%)d0.00(0.06%)	0.996780578	-0.007924104 Hartree
67	BD(1)C14(C13) 14s(35.29%)p1.83(64.65%)d0.00(0.06%)	0.999452538	-0.009572495 Hartree
68	BD(1)C13(H18) 13s(29.16%)p2.43(70.77%)d0.00(0.08%)	1.239106364	-0.124446182 Hartree
69	BD(1)H18(C13) 18s(100.00%)	0.756880228	0.100012444 Hartree
70	BD(1)C14(C15) 14s(35.61%)p1.81(64.32%)d0.00(0.06%)	0.992893694	-0.001479101 Hartree
71	BD(1)C15(C14) 15s(35.97%)p1.78(63.97%)d0.00(0.06%)	1.001015756	-0.003813303 Hartree
72	BD(2)C14(C15) 14s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.994993811	-0.108775780 Hartree
73	BD(2)C15(C14) 15s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.980784472	-0.108439818 Hartree
74	BD(1)C14(H17) 14s(29.02%)p2.44(70.91%)d0.00(0.08%)	1.239260449	-0.123886888 Hartree
75	BD(1)H17(C14) 17s(100.00%)	0.756475364	0.099983033 Hartree
76	BD(1)C15(H16) 15s(28.82%)p2.47(71.11%)d0.00(0.08%)	1.234965623	-0.122972790 Hartree
77	BD(1)H16(C15) 16s(100.00%)	0.760616713	0.097839314 Hartree
78	RY(1)C1 s(13.89%)p5.81(80.73%)d0.39(5.38%)	0.003427945	0.929213720 Hartree
79	RY(2)C1 s(0.00%)p1.00(69.25%)d0.44(30.75%)	0.001777919	1.280533343 Hartree
80	RY(3)C1 s(19.74%)p3.47(68.41%)d0.60(11.85%)	0.001692180	0.886598160 Hartree
81	RY(4)C1 s(11.99%)p2.89(34.62%)d4.46(53.40%)	0.000902244	1.501333440 Hartree
82	RY(5)C1 s(0.00%)p1.00(10.86%)d8.20(89.14%)	0.000853654	1.749895780 Hartree
83	RY(6)C1 s(6.32%)p1.66(10.50%)d13.17(83.18%)	0.000405560	2.089551416 Hartree
84	RY(7)C1 s(49.08%)p0.04(1.77%)d1.00(49.15%)	0.000067401	1.984659670 Hartree
85	RY(8)C1 s(0.00%)p1.00(20.01%)d4.00(79.99%)	0.000045819	1.718974863 Hartree
86	RY(9)C1 s(54.30%)p0.02(1.00%)d0.82(44.70%)	0.000015660	3.247827713 Hartree
87	RY(10)C1 s(44.55%)p0.08(3.48%)d1.17(51.97%)	0.000002588	2.705443471 Hartree
88	RY(1)C2 s(1.26%)p75.22(94.92%)d3.02(3.82%)	0.001901347	0.747454807 Hartree
89	RY(2)C2 s(0.00%)p1.00(81.33%)d0.23(18.67%)	0.001329456	0.942882613 Hartree
90	RY(3)C2 s(8.07%)p10.36(83.58%)d1.04(8.35%)	0.000192434	0.931988226 Hartree
91	RY(4)C2 s(84.15%)p0.04(3.57%)d0.15(12.29%)	0.000159289	1.464157942 Hartree
92	RY(5)C2 s(3.41%)p1.94(6.61%)d26.36(89.98%)	0.000073123	2.055949649 Hartree
93	RY(6)C2 s(0.00%)p1.00(8.90%)d10.24(91.10%)	0.000018278	1.921351487 Hartree
94	RY(7)C2 s(13.37%)p0.19(2.52%)d6.29(84.11%)	0.000003885	1.978754390 Hartree
95	RY(8)C2 s(56.95%)p0.14(7.85%)d0.62(35.20%)	0.000000890	3.025162334 Hartree
96	RY(9)C2 s(0.00%)p1.00(9.89%)d9.11(90.11%)	0.000000876	1.733990012 Hartree
97	RY(10)C2 s(32.77%)p0.04(1.17%)d2.02(66.06%)	0.000000226	2.663993319 Hartree
98	RY(1)H3 s(100.00%)	0.000682470	0.654362254 Hartree
99	RY(1)H4 s(100.00%)	0.001254965	0.654845310 Hartree
100	RY(1)H5 s(100.00%)	0.001254965	0.654845310 Hartree
101	RY(1)O6 s(35.50%)p1.57(55.61%)d0.25(8.90%)	0.002665183	1.189287570 Hartree
102	RY(2)O6 s(0.00%)p1.00(95.17%)d0.05(4.83%)	0.001835736	1.075900125 Hartree
103	RY(3)O6 s(7.00%)p11.78(82.52%)d1.50(10.48%)	0.001029057	1.805386736 Hartree
104	RY(4)O6 s(58.98%)p0.40(23.73%)d0.29(17.29%)	0.000332318	2.095253211 Hartree
105	RY(5)O6 s(0.00%)p1.00(0.89%)d99.99(99.11%)	0.000112047	1.957306530 Hartree
106	RY(6)O6 s(22.11%)p0.61(13.40%)d2.92(64.49%)	0.000032570	2.734750078 Hartree
107	RY(7)O6 s(1.28%)p14.45(18.49%)d62.70(80.23%)	0.000019822	2.065286298 Hartree
108	RY(8)O6 s(0.00%)p1.00(4.04%)d23.73(95.96%)	0.000016255	1.892854518 Hartree
109	RY(9)O6 s(70.37%)p0.08(5.36%)d0.34(24.27%)	0.000012978	3.447091020 Hartree
110	RY(10)O6 s(4.80%)p0.25(1.18%)d19.57(94.01%)	0.000009349	2.066365056 Hartree
111	RY(1)C7 s(4.80%)p19.78(94.86%)d0.07(0.34%)	0.020828731	0.821581286 Hartree
112	RY(2)C7 s(6.44%)p9.41(60.60%)d5.12(32.96%)	0.007274953	1.404318120 Hartree
113	RY(3)C7 s(4.78%)p5.18(24.74%)d14.75(70.48%)	0.003683375	2.192798201 Hartree
114	RY(4)C7 s(0.00%)p1.00(1.04%)d94.87(98.96%)	0.003439863	2.140465977 Hartree
115	RY(5)C7 s(8.82%)p1.11(9.77%)d9.23(81.41%)	0.001121101	2.387258993 Hartree
116	RY(6)C7 s(0.00%)p1.00(6.46%)d14.49(93.54%)	0.001066397	1.850353690 Hartree
117	RY(7)C7 s(77.74%)p0.09(7.25%)d0.19(15.01%)	0.000488792	3.210508969 Hartree
118	RY(8)C7 s(0.00%)p1.00(92.75%)d0.08(7.25%)	0.000278105	0.703411579 Hartree
119	RY(9)C7 s(88.49%)p0.03(3.09%)d0.10(8.42%)	0.000167876	1.563141103 Hartree
120	RY(10)C7 s(8.98%)p0.01(0.11%)d10.12(90.91%)	0.000015477	2.309138006 Hartree
121	RY(1)C8 s(0.73%)p99.99(95.67%)d4.91(3.60%)	0.004120974	1.188955942 Hartree
122	RY(2)C8 s(0.31%)p99.99(94.75%)d15.88(4.94%)	0.002904523	0.924276262 Hartree
123	RY(3)C8 s(0.00%)p1.00(94.39%)d0.06(5.61%)	0.000862272	0.675723412 Hartree
124	RY(4)C8 s(91.49%)p0.00(0.13%)d0.09(8.37%)	0.000514093	1.226478972 Hartree
125	RY(5)C8 s(0.00%)p1.00(3.93%)d24.44(96.07%)	0.000197445	1.877174253 Hartree
126	RY(6)C8 s(8.87%)p0.17(1.48%)d10.10(89.64%)	0.000157986	2.406722387 Hartree
127	RY(7)C8 s(48.21%)p0.08(3.95%)d0.99(47.84%)	0.000078658	3.073757960 Hartree
128	RY(8)C8 s(47.17%)p0.08(3.98%)d1.04(48.85%)	0.000026155	3.142469888 Hartree
129	RY(9)C8 s(0.00%)p1.00(1.73%)d56.75(98.27%)	0.000018004	1.793383936 Hartree
130	RY(10)C8 s(3.24%)p0.06(0.20%)d29.76(96.55%)	0.000003063	2.336338014 Hartree
131	RY(1)C9 s(1.19%)p79.57(94.52%)d3.61(4.29%)	0.005963609	1.206260673 Hartree
132	RY(2)C9 s(0.07%)p99.99(96.95%)d42.11(2.98%)	0.003149586	0.906062644 Hartree
133	RY(3)C9 s(0.00%)p1.00(29.01%)d2.45(70.99%)	0.000827915	1.549852683 Hartree
134	RY(4)C9 s(94.52%)p0.02(2.04%)d0.04(3.44%)	0.000231594	1.088225825 Hartree
135	RY(5)C9 s(0.00%)p1.00(70.75%)d0.41(29.25%)	0.000152490	1.007316385 Hartree
136	RY(6)C9 s(34.66%)p0.06(1.99%)d1.83(63.35%)	0.000094530	2.906763867 Hartree
137	RY(7)C9 s(22.50%)p0.12(2.73%)d3.32(74.78%)	0.000070488	2.625246986 Hartree
138	RY(8)C9 s(41.86%)p0.04(1.83%)d1.35(56.31%)	0.000015726	3.250785340 Hartree
139	RY(9)C9 s(0.00%)p1.00(0.30%)d99.99(99.70%)	0.000011579	1.779526995 Hartree
140	RY(10)C9 s(5.22%)p0.03(0.13%)d18.13(94.65%)	0.000002243	2.284317339 Hartree
141	RY(1)C10 s(0.58%)p99.99(94.63%)d8.32(4.80%)	0.005208196	1.238997941 Hartree
142	RY(2)C10 s(0.94%)p98.42(92.52%)d6.96(6.54%)	0.004327203	1.289698096 Hartree
143	RY(3)C10 s(0.00%)p1.00(7.02%)d13.25(92.98%)	0.000690019	1.836664200 Hartree
144	RY(4)C10 s(0.00%)p1.00(29.61%)d2.38(70.39%)	0.000582406	1.556916123 Hartree
145	RY(5)C10 s(0.00%)p1.00(63.40%)d0.58(36.60%)	0.000273305	1.134530576 Hartree
146	RY(6)C10 s(51.71%)p0.03(1.73%)d0.90(46.56%)	0.000174429	2.494260804 Hartree
147	RY(7)C10 s(54.74%)p0.06(3.14%)d0.77(42.12%)	0.000123426	1.596793013 Hartree
148	RY(8)C10 s(67.01%)p0.04(2.65%)d0.45(30.33%)	0.000059692	3.138438423 Hartree
149	RY(9)C10 s(20.68%)p0.25(5.27%)d3.58(74.06%)	0.000018190	2.758879221 Hartree
150	RY(10)C10 s(4.41%)p0.03(0.15%)d21.66(95.45%)	0.000002336	2.371877734 Hartree
151	RY(1)C11 s(0.03%)p99.99(93.09%)d99.99(6.88%)	0.004821140	1.265258641 Hartree
152	RY(2)C11 s(0.42%)p99.99(95.55%)d9.52(4.03%)	0.001770911	0.822961429 Hartree
153	RY(3)C11 s(0.00%)p1.00(12.75%)d6.84(87.25%)	0.000668849	1.765072952 Hartree
154	RY(4)C11 s(0.00%)p1.00(81.09%)d0.23(18.91%)	0.000466128	0.836618650 Hartree
155	RY(5)C11 s(94.82%)p0.01(0.93%)d0.04(4.25%)	0.000158696	1.297006513 Hartree
156	RY(6)C11 s(8.84%)p0.37(3.31%)d9.93(87.85%)	0.000080756	2.454549732 Hartree
157	RY(7)C11 s(86.12%)p0.01(1.05%)d0.15(12.83%)	0.000021223	3.639401216 Hartree
158	RY(8)C11 s(0.00%)p1.00(6.20%)d15.13(93.80%)	0.000014098	1.746832923 Hartree
159	RY(9)C11 s(7.64%)p0.80(6.13%)d11.29(86.23%)	0.000005239	2.376945337 Hartree
160	RY(10)C11 s(2.22%)p0.03(0.06%)d44.06(97.72%)	0.000000584	2.335047263 Hartree
161	RY(1)C12 s(0.04%)p99.99(92.29%)d99.99(7.66%)	0.004493817	1.261898584 Hartree
162	RY(2)C12 s(0.38%)p99.99(98.31%)d3.50(1.32%)	0.002170248	0.716393659 Hartree
163	RY(3)C12 s(0.00%)p1.00(0.04%)d99.99(99.96%)	0.000619665	1.940656599 Hartree
164	RY(4)C12 s(0.00%)p1.00(89.58%)d0.12(10.42%)	0.000387065	0.707225001 Hartree
165	RY(5)C12 s(13.09%)p0.06(0.80%)d6.58(86.11%)	0.000114543	2.179129473 Hartree
166	RY(6)C12 s(84.72%)p0.01(0.87%)d0.17(14.41%)	0.000109849	1.338442920 Hartree
167	RY(7)C12 s(96.51%)p0.00(0.28%)d0.03(3.20%)	0.000041616	4.012295314 Hartree
168	RY(8)C12 s(3.49%)p2.16(7.55%)d25.47(88.96%)	0.000002945	2.217620299 Hartree
169	RY(9)C12 s(0.00%)p1.00(10.42%)d8.60(89.58%)	0.000000710	1.702272167 Hartree
170	RY(10)C12 s(1.84%)p0.02(0.03%)d53.37(98.13%)	0.000000921	2.313134129 Hartree
171	RY(1)C13 s(0.09%)p99.99(92.05%)d88.65(7.86%)	0.004505416	1.260705354 Hartree
172	RY(2)C13 s(0.05%)p99.99(98.48%)d28.93(1.47%)	0.001957235	0.713117886 Hartree
173	RY(3)C13 s(0.00%)p1.00(1.63%)d60.26(98.37%)	0.000627691	1.914481906 Hartree
174	RY(4)C13 s(0.00%)p1.00(89.07%)d0.12(10.93%)	0.000488302	0.717580592 Hartree
175	RY(5)C13 s(11.24%)p0.14(1.52%)d7.76(87.24%)	0.000115681	2.207436361 Hartree
176	RY(6)C13 s(85.79%)p0.00(0.08%)d0.16(14.13%)	0.000101357	1.483408218 Hartree
177	RY(7)C13 s(95.99%)p0.00(0.30%)d0.04(3.71%)	0.000031075	3.798632721 Hartree
178	RY(8)C13 s(3.75%)p1.98(7.43%)d23.68(88.82%)	0.000002700	2.206868442 Hartree
179	RY(9)C13 s(0.00%)p1.00(9.34%)d9.70(90.66%)	0.000000442	1.712200139 Hartree
180	RY(10)C13 s(3.17%)p0.08(0.25%)d30.49(96.58%)	0.000000205	2.330912817 Hartree
181	RY(1)C14 s(0.05%)p99.99(92.90%)d99.99(7.05%)	0.004870386	1.246498339 Hartree
182	RY(2)C14 s(0.30%)p99.99(98.27%)d4.86(1.44%)	0.002139352	0.723891299 Hartree
183	RY(3)C14 s(0.00%)p1.00(0.06%)d99.99(99.94%)	0.000633204	1.939928701 Hartree
184	RY(4)C14 s(0.00%)p1.00(89.05%)d0.12(10.95%)	0.000362791	0.712644060 Hartree
185	RY(5)C14 s(87.69%)p0.00(0.04%)d0.14(12.27%)	0.000136395	1.259429174 Hartree
186	RY(6)C14 s(10.63%)p0.15(1.63%)d8.25(87.74%)	0.000112603	2.251234826 Hartree
187	RY(7)C14 s(94.47%)p0.00(0.39%)d0.05(5.13%)	0.000039838	3.989892184 Hartree
188	RY(8)C14 s(4.95%)p1.39(6.87%)d17.81(88.18%)	0.000003404	2.258618986 Hartree
189	RY(9)C14 s(0.00%)p1.00(10.94%)d8.14(89.06%)	0.000001827	1.695331047 Hartree
190	RY(10)C14 s(2.00%)p0.00(0.01%)d49.08(98.00%)	0.000000505	2.305217104 Hartree
191	RY(1)C15 s(0.06%)p99.99(92.36%)d99.99(7.58%)	0.004319560	1.275846709 Hartree
192	RY(2)C15 s(0.25%)p99.99(96.72%)d12.21(3.04%)	0.001947236	0.829649312 Hartree
193	RY(3)C15 s(0.00%)p1.00(12.24%)d7.17(87.76%)	0.000614926	1.773265570 Hartree
194	RY(4)C15 s(0.00%)p1.00(79.32%)d0.26(20.68%)	0.000399477	0.854090308 Hartree
195	RY(5)C15 s(97.69%)p0.00(0.37%)d0.02(1.94%)	0.000145884	1.236351527 Hartree
196	RY(6)C15 s(8.58%)p0.32(2.76%)d10.34(88.67%)	0.000083148	2.494120262 Hartree
197	RY(7)C15 s(77.85%)p0.03(1.95%)d0.26(20.20%)	0.000024102	3.548734588 Hartree
198	RY(8)C15 s(14.29%)p0.42(5.95%)d5.58(79.76%)	0.000015115	2.540483267 Hartree
199	RY(9)C15 s(0.00%)p1.00(8.48%)d10.79(91.52%)	0.000009362	1.728406345 Hartree
200	RY(10)C15 s(1.37%)p0.01(0.01%)d71.91(98.62%)	0.000000774	2.320612731 Hartree
201	RY(1)H16 s(100.00%)	0.000894644	0.639616079 Hartree
202	RY(1)H17 s(100.00%)	0.000779270	0.576851685 Hartree
203	RY(1)H18 s(100.00%)	0.000770214	0.575389816 Hartree
204	RY(1)H19 s(100.00%)	0.000786816	0.576157594 Hartree
205	RY(1)H20 s(100.00%)	0.000926660	0.595924308 Hartree
206	RY(1)H21 s(100.00%)	0.002003075	0.651748993 Hartree
207	RY(1)H22 s(100.00%)	0.001004690	0.655896875 Hartree
208	RY(1)O23 s(2.26%)p43.16(97.50%)d0.11(0.24%)	0.001174743	1.277607678 Hartree
209	RY(2)O23 s(0.00%)p1.00(98.11%)d0.02(1.89%)	0.000674831	1.031941257 Hartree
210	RY(3)O23 s(45.19%)p0.69(31.11%)d0.52(23.71%)	0.000101194	1.919196978 Hartree
211	RY(4)O23 s(21.74%)p2.82(61.37%)d0.78(16.89%)	0.000087716	1.692799219 Hartree
212	RY(5)O23 s(66.53%)p0.03(2.01%)d0.47(31.46%)	0.000043776	2.898725084 Hartree
213	RY(6)O23 s(0.00%)p0.00(0.01%)d1.00(99.99%)	0.000030004	1.837795601 Hartree
214	RY(7)O23 s(55.73%)p0.03(1.57%)d0.77(42.70%)	0.000027754	2.434360749 Hartree
215	RY(8)O23 s(3.71%)p0.61(2.27%)d25.32(94.02%)	0.000002761	2.342326590 Hartree
216	RY(9)O23 s(0.00%)p1.00(2.17%)d45.12(97.83%)	0.000000091	2.018648381 Hartree
217	RY(10)O23 s(4.87%)p0.97(4.75%)d18.57(90.39%)	0.000000609	2.473324126 Hartree
218	RY(1)H24 s(100.00%)	0.002003421	0.647271546 Hartree
219	RY(1)H25 s(100.00%)	0.002003421	0.647271546 Hartree

Natural Bond Orbitals

Display Range		- / 219
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1000	1.999996711	-10.238307410 Hartree
2	CR(1)C2	1001	1.999997193	-10.183280747 Hartree
3	CR(1)O6	1002	1.999998856	-19.181903239 Hartree
4	CR(1)C7	1003	1.999996561	-10.305500335 Hartree
5	CR(1)C8	1004	1.999997644	-10.195710239 Hartree
6	CR(1)C9	1005	1.999997817	-10.208200317 Hartree
7	CR(1)C10	1006	1.999998072	-10.207688702 Hartree
8	CR(1)C11	1007	1.999997893	-10.199522994 Hartree
9	CR(1)C12	1008	1.999997890	-10.198239554 Hartree
10	CR(1)C13	1009	1.999997904	-10.200317402 Hartree
11	CR(1)C14	1010	1.999997904	-10.198978102 Hartree
12	CR(1)C15	1011	1.999997878	-10.199792263 Hartree
13	CR(1)O23	1012	1.999998957	-19.123055675 Hartree
14	LP(1)O6	1013	1.965092779	-0.490017230 Hartree
15	LP(2)O6	1014	1.791531364	-0.309910184 Hartree
16	LP(1)O23	1015	1.976999015	-0.536732292 Hartree
17	LP(2)O23	1016	1.842581770	-0.242878848 Hartree
18	BD(1)C1-C2	1017, 1018	1.991846186	-0.538726304 Hartree
19	BD(1)C1-O6	1019, 1020	1.989249694	-0.711202383 Hartree
20	BD(1)C1-H24	1021, 1022	1.987269654	-0.484606920 Hartree
21	BD(1)C1-H25	1023, 1024	1.987269654	-0.484606920 Hartree
22	BD(1)C2-H3	1025, 1026	1.983818664	-0.470860741 Hartree
23	BD(1)C2-H4	1027, 1028	1.989832674	-0.468553672 Hartree
24	BD(1)C2-H5	1029, 1030	1.989832674	-0.468553672 Hartree
25	BD(1)O6-C7	1031, 1032	1.992446950	-0.796910451 Hartree
26	BD(1)C7-C8	1033, 1034	1.977125976	-0.585121531 Hartree
27	BD(1)C7-O23	1035, 1036	1.996701338	-0.898987996 Hartree
28	BD(2)C7-O23	1037, 1038	1.984314862	-0.363991943 Hartree
29	BD(1)C8-C9	1039, 1040	1.981734655	-0.617392080 Hartree
30	BD(2)C8-C9	1041, 1042	1.856201990	-0.268715694 Hartree
31	BD(1)C8-H22	1043, 1044	1.980206782	-0.492532988 Hartree
32	BD(1)C9-C10	1045, 1046	1.977178798	-0.568245156 Hartree
33	BD(1)C9-H21	1047, 1048	1.977151932	-0.480149914 Hartree
34	BD(1)C10-C11	1049, 1050	1.975789570	-0.583420974 Hartree
35	BD(2)C10-C11	1051, 1052	1.621210204	-0.244905190 Hartree
36	BD(1)C10-C15	1053, 1054	1.975179789	-0.584151363 Hartree
37	BD(1)C11-C12	1055, 1056	1.980787650	-0.589413441 Hartree
38	BD(1)C11-H20	1057, 1058	1.983027142	-0.488798424 Hartree
39	BD(1)C12-C13	1059, 1060	1.981060327	-0.589008144 Hartree
40	BD(2)C12-C13	1061, 1062	1.654134700	-0.249115980 Hartree
41	BD(1)C12-H19	1063, 1064	1.983291539	-0.489385768 Hartree
42	BD(1)C13-C14	1065, 1066	1.981161799	-0.587892973 Hartree
43	BD(1)C13-H18	1067, 1068	1.983874595	-0.491136736 Hartree
44	BD(1)C14-C15	1069, 1070	1.980576662	-0.590707625 Hartree
45	BD(2)C14-C15	1071, 1072	1.677729230	-0.251012889 Hartree
46	BD(1)C14-H17	1073, 1074	1.983552884	-0.489816182 Hartree
47	BD(1)C15-H16	1075, 1076	1.982379564	-0.490433591 Hartree
48	BD*(1)C1-C2		0.008403220	0.398330939 Hartree
49	BD*(1)C1-O6		0.030252380	0.271296337 Hartree
50	BD*(1)C1-H24		0.020438852	0.457996826 Hartree
51	BD*(1)C1-H25		0.020438852	0.457996826 Hartree
52	BD*(1)C2-H3		0.004237565	0.448511704 Hartree
53	BD*(1)C2-H4		0.007674427	0.453924158 Hartree
54	BD*(1)C2-H5		0.007674427	0.453924158 Hartree
55	BD*(1)O6-C7		0.103019589	0.380000692 Hartree
56	BD*(1)C7-C8		0.058471880	0.450091987 Hartree
57	BD*(1)C7-O23		0.019984222	0.610091928 Hartree
58	BD*(2)C7-O23		0.281634229	0.020528496 Hartree
59	BD*(1)C8-C9		0.011402103	0.656050215 Hartree
60	BD*(2)C8-C9		0.103545752	0.045083554 Hartree
61	BD*(1)C8-H22		0.016714779	0.467657860 Hartree
62	BD*(1)C9-C10		0.022513717	0.494752183 Hartree
63	BD*(1)C9-H21		0.017749282	0.465520045 Hartree
64	BD*(1)C10-C11		0.020395738	0.561311723 Hartree
65	BD*(2)C10-C11		0.373329403	0.032459206 Hartree
66	BD*(1)C10-C15		0.024042924	0.561204980 Hartree
67	BD*(1)C11-C12		0.013349026	0.580812908 Hartree
68	BD*(1)C11-H20		0.012617588	0.462793284 Hartree
69	BD*(1)C12-C13		0.014907905	0.575659541 Hartree
70	BD*(2)C12-C13		0.324582336	0.031869089 Hartree
71	BD*(1)C12-H19		0.012244625	0.467328760 Hartree
72	BD*(1)C13-C14		0.015071318	0.570396374 Hartree
73	BD*(1)C13-H18		0.012111996	0.466702999 Hartree
74	BD*(1)C14-C15		0.013332787	0.585415221 Hartree
75	BD*(2)C14-C15		0.298049054	0.033797291 Hartree
76	BD*(1)C14-H17		0.012182928	0.465912326 Hartree
77	BD*(1)C15-H16		0.013202772	0.465300115 Hartree
78	RY(1)C1	1077	0.003427945	0.929213720 Hartree
79	RY(2)C1	1078	0.001777919	1.280533343 Hartree
80	RY(3)C1	1079	0.001692180	0.886598160 Hartree
81	RY(4)C1	1080	0.000902244	1.501333440 Hartree
82	RY(5)C1	1081	0.000853654	1.749895780 Hartree
83	RY(6)C1	1082	0.000405560	2.089551416 Hartree
84	RY(7)C1	1083	0.000067401	1.984659670 Hartree
85	RY(8)C1	1084	0.000045819	1.718974863 Hartree
86	RY(9)C1	1085	0.000015660	3.247827713 Hartree
87	RY(10)C1	1086	0.000002588	2.705443471 Hartree
88	RY(1)C2	1087	0.001901347	0.747454807 Hartree
89	RY(2)C2	1088	0.001329456	0.942882613 Hartree
90	RY(3)C2	1089	0.000192434	0.931988226 Hartree
91	RY(4)C2	1090	0.000159289	1.464157942 Hartree
92	RY(5)C2	1091	0.000073123	2.055949649 Hartree
93	RY(6)C2	1092	0.000018278	1.921351487 Hartree
94	RY(7)C2	1093	0.000003885	1.978754390 Hartree
95	RY(8)C2	1094	0.000000890	3.025162334 Hartree
96	RY(9)C2	1095	0.000000876	1.733990012 Hartree
97	RY(10)C2	1096	0.000000226	2.663993319 Hartree
98	RY(1)H3	1097	0.000682470	0.654362254 Hartree
99	RY(1)H4	1098	0.001254965	0.654845310 Hartree
100	RY(1)H5	1099	0.001254965	0.654845310 Hartree
101	RY(1)O6	1100	0.002665183	1.189287570 Hartree
102	RY(2)O6	1101	0.001835736	1.075900125 Hartree
103	RY(3)O6	1102	0.001029057	1.805386736 Hartree
104	RY(4)O6	1103	0.000332318	2.095253211 Hartree
105	RY(5)O6	1104	0.000112047	1.957306530 Hartree
106	RY(6)O6	1105	0.000032570	2.734750078 Hartree
107	RY(7)O6	1106	0.000019822	2.065286298 Hartree
108	RY(8)O6	1107	0.000016255	1.892854518 Hartree
109	RY(9)O6	1108	0.000012978	3.447091020 Hartree
110	RY(10)O6	1109	0.000009349	2.066365056 Hartree
111	RY(1)C7	1110	0.020828731	0.821581286 Hartree
112	RY(2)C7	1111	0.007274953	1.404318120 Hartree
113	RY(3)C7	1112	0.003683375	2.192798201 Hartree
114	RY(4)C7	1113	0.003439863	2.140465977 Hartree
115	RY(5)C7	1114	0.001121101	2.387258993 Hartree
116	RY(6)C7	1115	0.001066397	1.850353690 Hartree
117	RY(7)C7	1116	0.000488792	3.210508969 Hartree
118	RY(8)C7	1117	0.000278105	0.703411579 Hartree
119	RY(9)C7	1118	0.000167876	1.563141103 Hartree
120	RY(10)C7	1119	0.000015477	2.309138006 Hartree
121	RY(1)C8	1120	0.004120974	1.188955942 Hartree
122	RY(2)C8	1121	0.002904523	0.924276262 Hartree
123	RY(3)C8	1122	0.000862272	0.675723412 Hartree
124	RY(4)C8	1123	0.000514093	1.226478972 Hartree
125	RY(5)C8	1124	0.000197445	1.877174253 Hartree
126	RY(6)C8	1125	0.000157986	2.406722387 Hartree
127	RY(7)C8	1126	0.000078658	3.073757960 Hartree
128	RY(8)C8	1127	0.000026155	3.142469888 Hartree
129	RY(9)C8	1128	0.000018004	1.793383936 Hartree
130	RY(10)C8	1129	0.000003063	2.336338014 Hartree
131	RY(1)C9	1130	0.005963609	1.206260673 Hartree
132	RY(2)C9	1131	0.003149586	0.906062644 Hartree
133	RY(3)C9	1132	0.000827915	1.549852683 Hartree
134	RY(4)C9	1133	0.000231594	1.088225825 Hartree
135	RY(5)C9	1134	0.000152490	1.007316385 Hartree
136	RY(6)C9	1135	0.000094530	2.906763867 Hartree
137	RY(7)C9	1136	0.000070488	2.625246986 Hartree
138	RY(8)C9	1137	0.000015726	3.250785340 Hartree
139	RY(9)C9	1138	0.000011579	1.779526995 Hartree
140	RY(10)C9	1139	0.000002243	2.284317339 Hartree
141	RY(1)C10	1140	0.005208196	1.238997941 Hartree
142	RY(2)C10	1141	0.004327203	1.289698096 Hartree
143	RY(3)C10	1142	0.000690019	1.836664200 Hartree
144	RY(4)C10	1143	0.000582406	1.556916123 Hartree
145	RY(5)C10	1144	0.000273305	1.134530576 Hartree
146	RY(6)C10	1145	0.000174429	2.494260804 Hartree
147	RY(7)C10	1146	0.000123426	1.596793013 Hartree
148	RY(8)C10	1147	0.000059692	3.138438423 Hartree
149	RY(9)C10	1148	0.000018190	2.758879221 Hartree
150	RY(10)C10	1149	0.000002336	2.371877734 Hartree
151	RY(1)C11	1150	0.004821140	1.265258641 Hartree
152	RY(2)C11	1151	0.001770911	0.822961429 Hartree
153	RY(3)C11	1152	0.000668849	1.765072952 Hartree
154	RY(4)C11	1153	0.000466128	0.836618650 Hartree
155	RY(5)C11	1154	0.000158696	1.297006513 Hartree
156	RY(6)C11	1155	0.000080756	2.454549732 Hartree
157	RY(7)C11	1156	0.000021223	3.639401216 Hartree
158	RY(8)C11	1157	0.000014098	1.746832923 Hartree
159	RY(9)C11	1158	0.000005239	2.376945337 Hartree
160	RY(10)C11	1159	0.000000584	2.335047263 Hartree
161	RY(1)C12	1160	0.004493817	1.261898584 Hartree
162	RY(2)C12	1161	0.002170248	0.716393659 Hartree
163	RY(3)C12	1162	0.000619665	1.940656599 Hartree
164	RY(4)C12	1163	0.000387065	0.707225001 Hartree
165	RY(5)C12	1164	0.000114543	2.179129473 Hartree
166	RY(6)C12	1165	0.000109849	1.338442920 Hartree
167	RY(7)C12	1166	0.000041616	4.012295314 Hartree
168	RY(8)C12	1167	0.000002945	2.217620299 Hartree
169	RY(9)C12	1168	0.000000710	1.702272167 Hartree
170	RY(10)C12	1169	0.000000921	2.313134129 Hartree
171	RY(1)C13	1170	0.004505416	1.260705354 Hartree
172	RY(2)C13	1171	0.001957235	0.713117886 Hartree
173	RY(3)C13	1172	0.000627691	1.914481906 Hartree
174	RY(4)C13	1173	0.000488302	0.717580592 Hartree
175	RY(5)C13	1174	0.000115681	2.207436361 Hartree
176	RY(6)C13	1175	0.000101357	1.483408218 Hartree
177	RY(7)C13	1176	0.000031075	3.798632721 Hartree
178	RY(8)C13	1177	0.000002700	2.206868442 Hartree
179	RY(9)C13	1178	0.000000442	1.712200139 Hartree
180	RY(10)C13	1179	0.000000205	2.330912817 Hartree
181	RY(1)C14	1180	0.004870386	1.246498339 Hartree
182	RY(2)C14	1181	0.002139352	0.723891299 Hartree
183	RY(3)C14	1182	0.000633204	1.939928701 Hartree
184	RY(4)C14	1183	0.000362791	0.712644060 Hartree
185	RY(5)C14	1184	0.000136395	1.259429174 Hartree
186	RY(6)C14	1185	0.000112603	2.251234826 Hartree
187	RY(7)C14	1186	0.000039838	3.989892184 Hartree
188	RY(8)C14	1187	0.000003404	2.258618986 Hartree
189	RY(9)C14	1188	0.000001827	1.695331047 Hartree
190	RY(10)C14	1189	0.000000505	2.305217104 Hartree
191	RY(1)C15	1190	0.004319560	1.275846709 Hartree
192	RY(2)C15	1191	0.001947236	0.829649312 Hartree
193	RY(3)C15	1192	0.000614926	1.773265570 Hartree
194	RY(4)C15	1193	0.000399477	0.854090308 Hartree
195	RY(5)C15	1194	0.000145884	1.236351527 Hartree
196	RY(6)C15	1195	0.000083148	2.494120262 Hartree
197	RY(7)C15	1196	0.000024102	3.548734588 Hartree
198	RY(8)C15	1197	0.000015115	2.540483267 Hartree
199	RY(9)C15	1198	0.000009362	1.728406345 Hartree
200	RY(10)C15	1199	0.000000774	2.320612731 Hartree
201	RY(1)H16	1200	0.000894644	0.639616079 Hartree
202	RY(1)H17	1201	0.000779270	0.576851685 Hartree
203	RY(1)H18	1202	0.000770214	0.575389816 Hartree
204	RY(1)H19	1203	0.000786816	0.576157594 Hartree
205	RY(1)H20	1204	0.000926660	0.595924308 Hartree
206	RY(1)H21	1205	0.002003075	0.651748993 Hartree
207	RY(1)H22	1206	0.001004690	0.655896875 Hartree
208	RY(1)O23	1207	0.001174743	1.277607678 Hartree
209	RY(2)O23	1208	0.000674831	1.031941257 Hartree
210	RY(3)O23	1209	0.000101194	1.919196978 Hartree
211	RY(4)O23	1210	0.000087716	1.692799219 Hartree
212	RY(5)O23	1211	0.000043776	2.898725084 Hartree
213	RY(6)O23	1212	0.000030004	1.837795601 Hartree
214	RY(7)O23	1213	0.000027754	2.434360749 Hartree
215	RY(8)O23	1214	0.000002761	2.342326590 Hartree
216	RY(9)O23	1215	0.000000091	2.018648381 Hartree
217	RY(10)O23	1216	0.000000609	2.473324126 Hartree
218	RY(1)H24	1217	0.002003421	0.647271546 Hartree
219	RY(1)H25	1218	0.002003421	0.647271546 Hartree

Quote

If your ship doesn't come in, swim out to it! -- Jonathan Winters

WebMO Job Summary

113999: C11H12O2 trans ethyl cinnamate Cs, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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