WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₈H₈O₂
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-460.081626283 Hartree
Dipole Moment	2.2848 Debye
Server	short (2750748)
CPU time	75.3 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	3.5213321	0.11745899558
b	0.7374375	0.02459826725
c	0.6121029	0.02041755500

Molecular Orbitals

Display Range		- / 166
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.18340 Hartree
2	-	2	-19.13345 Hartree
3	-	2	-10.28397 Hartree
4	-	2	-10.27966 Hartree
5	-	2	-10.21865 Hartree
6	-	2	-10.21364 Hartree
7	-	2	-10.21328 Hartree
8	-	2	-10.21245 Hartree
9	-	2	-10.21232 Hartree
10	-	2	-10.19430 Hartree
11	-	2	-1.00349 Hartree
12	-	2	-1.00227 Hartree
13	-	2	-0.85356 Hartree
14	-	2	-0.76698 Hartree
15	-	2	-0.75392 Hartree
16	-	2	-0.72880 Hartree
17	-	2	-0.62721 Hartree
18	-	2	-0.61822 Hartree
19	-	2	-0.55341 Hartree
20	-	2	-0.53463 Hartree
21	-	2	-0.48065 Hartree
22	-	2	-0.46431 Hartree
23	-	2	-0.45938 Hartree
24	-	2	-0.44206 Hartree
25	-	2	-0.43474 Hartree
26	-	2	-0.41428 Hartree
27	-	2	-0.40983 Hartree
28	-	2	-0.39162 Hartree
29	-	2	-0.37848 Hartree
30	-	2	-0.36734 Hartree
31	-	2	-0.35362 Hartree
32	-	2	-0.34180 Hartree
33	-	2	-0.32030 Hartree
34	-	2	-0.26259 Hartree
35	-	2	-0.24478 Hartree
36	-	2	-0.23877 Hartree
37	-	0	-0.05687 Hartree
38	-	0	-0.02181 Hartree
39	-	0	0.02890 Hartree
40	-	0	0.03323 Hartree
41	-	0	0.07854 Hartree
42	-	0	0.10751 Hartree
43	-	0	0.14129 Hartree
44	-	0	0.14774 Hartree
45	-	0	0.14841 Hartree
46	-	0	0.15966 Hartree
47	-	0	0.17069 Hartree
48	-	0	0.18068 Hartree
49	-	0	0.18869 Hartree
50	-	0	0.20305 Hartree
51	-	0	0.24594 Hartree
52	-	0	0.27301 Hartree
53	-	0	0.30400 Hartree
54	-	0	0.31065 Hartree
55	-	0	0.33978 Hartree
56	-	0	0.34797 Hartree
57	-	0	0.48687 Hartree
58	-	0	0.49481 Hartree
59	-	0	0.50574 Hartree
60	-	0	0.50809 Hartree
61	-	0	0.53694 Hartree
62	-	0	0.54007 Hartree
63	-	0	0.55372 Hartree
64	-	0	0.56895 Hartree
65	-	0	0.57306 Hartree
66	-	0	0.58343 Hartree
67	-	0	0.59123 Hartree
68	-	0	0.59586 Hartree
69	-	0	0.60714 Hartree
70	-	0	0.64647 Hartree
71	-	0	0.65115 Hartree
72	-	0	0.66287 Hartree
73	-	0	0.66502 Hartree
74	-	0	0.72505 Hartree
75	-	0	0.74077 Hartree
76	-	0	0.75328 Hartree
77	-	0	0.77189 Hartree
78	-	0	0.79967 Hartree
79	-	0	0.82226 Hartree
80	-	0	0.84407 Hartree
81	-	0	0.84832 Hartree
82	-	0	0.86215 Hartree
83	-	0	0.87586 Hartree
84	-	0	0.87802 Hartree
85	-	0	0.90510 Hartree
86	-	0	0.92459 Hartree
87	-	0	0.94679 Hartree
88	-	0	0.95478 Hartree
89	-	0	0.96621 Hartree
90	-	0	0.97645 Hartree
91	-	0	1.00620 Hartree
92	-	0	1.02390 Hartree
93	-	0	1.04950 Hartree
94	-	0	1.08717 Hartree
95	-	0	1.10330 Hartree
96	-	0	1.13811 Hartree
97	-	0	1.15799 Hartree
98	-	0	1.20901 Hartree
99	-	0	1.23466 Hartree
100	-	0	1.27983 Hartree
101	-	0	1.32632 Hartree
102	-	0	1.34292 Hartree
103	-	0	1.37102 Hartree
104	-	0	1.37767 Hartree
105	-	0	1.41298 Hartree
106	-	0	1.42978 Hartree
107	-	0	1.43626 Hartree
108	-	0	1.45231 Hartree
109	-	0	1.45478 Hartree
110	-	0	1.49249 Hartree
111	-	0	1.60725 Hartree
112	-	0	1.63220 Hartree
113	-	0	1.65716 Hartree
114	-	0	1.74241 Hartree
115	-	0	1.75424 Hartree
116	-	0	1.75685 Hartree
117	-	0	1.76099 Hartree
118	-	0	1.77533 Hartree
119	-	0	1.80387 Hartree
120	-	0	1.84180 Hartree
121	-	0	1.89469 Hartree
122	-	0	1.90925 Hartree
123	-	0	1.93299 Hartree
124	-	0	1.93931 Hartree
125	-	0	1.95836 Hartree
126	-	0	1.97993 Hartree
127	-	0	1.99005 Hartree
128	-	0	2.02144 Hartree
129	-	0	2.04104 Hartree
130	-	0	2.08668 Hartree
131	-	0	2.10939 Hartree
132	-	0	2.14974 Hartree
133	-	0	2.21481 Hartree
134	-	0	2.23783 Hartree
135	-	0	2.24269 Hartree
136	-	0	2.25221 Hartree
137	-	0	2.26122 Hartree
138	-	0	2.32453 Hartree
139	-	0	2.34498 Hartree
140	-	0	2.34942 Hartree
141	-	0	2.39552 Hartree
142	-	0	2.42812 Hartree
143	-	0	2.49968 Hartree
144	-	0	2.52870 Hartree
145	-	0	2.57470 Hartree
146	-	0	2.59215 Hartree
147	-	0	2.60560 Hartree
148	-	0	2.66919 Hartree
149	-	0	2.71206 Hartree
150	-	0	2.77995 Hartree
151	-	0	2.83943 Hartree
152	-	0	2.91287 Hartree
153	-	0	2.92619 Hartree
154	-	0	2.94248 Hartree
155	-	0	3.09293 Hartree
156	-	0	3.32460 Hartree
157	-	0	3.85828 Hartree
158	-	0	3.94159 Hartree
159	-	0	4.03555 Hartree
160	-	0	4.08919 Hartree
161	-	0	4.11631 Hartree
162	-	0	4.19863 Hartree
163	-	0	4.30635 Hartree
164	-	0	4.33571 Hartree
165	-	0	4.48795 Hartree
166	-	0	4.69907 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.76206
2	C	0.55886
3	C	-0.16741
4	C	-0.19724
5	C	-0.28498
6	C	0.33719
7	C	-0.29459
8	C	-0.17188
9	H	0.26445
10	H	0.24236
11	O	-0.72881
12	H	0.50147
13	H	0.25696
14	H	0.24497
15	O	-0.55815
16	H	0.26318
17	H	0.24784
18	H	0.24784

Natural Atomic Orbitals

Display Range		- / 166
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999365138	-10.065890015 Hartree
2	C1 Val(2S)	1.132484576	-0.284334131 Hartree
3	C1 Ryd(3S)	0.000273820	1.292196566 Hartree
4	C1 Ryd(4S)	0.000008187	4.217017580 Hartree
5	C1 Val(2p)	1.143268184	-0.100702174 Hartree
6	C1 Ryd(3p)	0.001259137	0.543937851 Hartree
7	C1 Val(2p)	1.236450401	-0.102653689 Hartree
8	C1 Ryd(3p)	0.001928355	0.719914271 Hartree
9	C1 Val(2p)	1.243755983	-0.100504830 Hartree
10	C1 Ryd(3p)	0.000092466	0.621030839 Hartree
11	C1 Ryd(3d)	0.000683166	2.127968228 Hartree
12	C1 Ryd(3d)	0.000827969	2.102632156 Hartree
13	C1 Ryd(3d)	0.000334310	1.823858621 Hartree
14	C1 Ryd(3d)	0.000662536	2.195086539 Hartree
15	C1 Ryd(3d)	0.000668519	2.132858588 Hartree
16	C2 Cor(1S)	1.999326670	-10.167317765 Hartree
17	C2 Val(2S)	0.883099200	-0.205488290 Hartree
18	C2 Ryd(3S)	0.003635306	1.193676605 Hartree
19	C2 Ryd(4S)	0.000136994	3.828603416 Hartree
20	C2 Val(2p)	0.842970268	-0.025183388 Hartree
21	C2 Ryd(3p)	0.014602356	0.921368342 Hartree
22	C2 Val(2p)	0.937744193	-0.032769359 Hartree
23	C2 Ryd(3p)	0.007275398	0.775201336 Hartree
24	C2 Val(2p)	0.744767432	-0.115808148 Hartree
25	C2 Ryd(3p)	0.001511680	0.625139298 Hartree
26	C2 Ryd(3d)	0.001619065	2.497538629 Hartree
27	C2 Ryd(3d)	0.001113301	2.091333523 Hartree
28	C2 Ryd(3d)	0.000678923	1.934536919 Hartree
29	C2 Ryd(3d)	0.002384360	2.464770630 Hartree
30	C2 Ryd(3d)	0.000269904	2.314394257 Hartree
31	C3 Cor(1S)	1.998961078	-10.069597031 Hartree
32	C3 Val(2S)	0.923138481	-0.177669848 Hartree
33	C3 Ryd(3S)	0.001026524	1.016888612 Hartree
34	C3 Ryd(4S)	0.000044715	4.217728016 Hartree
35	C3 Val(2p)	1.089666883	-0.062415012 Hartree
36	C3 Ryd(3p)	0.005456872	1.084944962 Hartree
37	C3 Val(2p)	1.084543123	-0.075066772 Hartree
38	C3 Ryd(3p)	0.005020518	1.176456189 Hartree
39	C3 Val(2p)	1.056390642	-0.113967364 Hartree
40	C3 Ryd(3p)	0.000488802	0.695088365 Hartree
41	C3 Ryd(3d)	0.000675081	2.469007661 Hartree
42	C3 Ryd(3d)	0.000527505	1.908206350 Hartree
43	C3 Ryd(3d)	0.000308231	1.872219278 Hartree
44	C3 Ryd(3d)	0.000807358	2.406811030 Hartree
45	C3 Ryd(3d)	0.000358317	2.306885554 Hartree
46	C4 Cor(1S)	1.999085819	-10.075451189 Hartree
47	C4 Val(2S)	0.967807371	-0.195537775 Hartree
48	C4 Ryd(3S)	0.000437123	1.186816174 Hartree
49	C4 Ryd(4S)	0.000039002	4.034177613 Hartree
50	C4 Val(2p)	1.161644656	-0.067240975 Hartree
51	C4 Ryd(3p)	0.004472498	1.003062070 Hartree
52	C4 Val(2p)	1.084529862	-0.062287050 Hartree
53	C4 Ryd(3p)	0.003215336	0.882524030 Hartree
54	C4 Val(2p)	0.972765389	-0.121321157 Hartree
55	C4 Ryd(3p)	0.000412349	0.616442552 Hartree
56	C4 Ryd(3d)	0.000849948	2.344920241 Hartree
57	C4 Ryd(3d)	0.000328414	1.823313902 Hartree
58	C4 Ryd(3d)	0.000539616	1.872170822 Hartree
59	C4 Ryd(3d)	0.000662214	2.398547941 Hartree
60	C4 Ryd(3d)	0.000448092	2.275863097 Hartree
61	C5 Cor(1S)	1.999022694	-10.073136950 Hartree
62	C5 Val(2S)	0.979533093	-0.205076070 Hartree
63	C5 Ryd(3S)	0.000677693	1.126625064 Hartree
64	C5 Ryd(4S)	0.000032938	4.079130120 Hartree
65	C5 Val(2p)	1.166706001	-0.077255511 Hartree
66	C5 Ryd(3p)	0.004689493	0.992773991 Hartree
67	C5 Val(2p)	1.090558903	-0.061025357 Hartree
68	C5 Ryd(3p)	0.004168566	0.813284582 Hartree
69	C5 Val(2p)	1.036202881	-0.121117622 Hartree
70	C5 Ryd(3p)	0.000643702	0.616298407 Hartree
71	C5 Ryd(3d)	0.000885214	2.338484270 Hartree
72	C5 Ryd(3d)	0.000413251	1.816851930 Hartree
73	C5 Ryd(3d)	0.000416158	1.876958215 Hartree
74	C5 Ryd(3d)	0.000567088	2.362214794 Hartree
75	C5 Ryd(3d)	0.000461068	2.279945026 Hartree
76	C6 Cor(1S)	1.998623133	-10.156699823 Hartree
77	C6 Val(2S)	0.883605498	-0.200130615 Hartree
78	C6 Ryd(3S)	0.000677757	1.060657232 Hartree
79	C6 Ryd(4S)	0.000082597	4.109201126 Hartree
80	C6 Val(2p)	1.065376754	-0.060336151 Hartree
81	C6 Ryd(3p)	0.005338719	0.867024197 Hartree
82	C6 Val(2p)	0.730122131	-0.062690132 Hartree
83	C6 Ryd(3p)	0.006428290	0.905493926 Hartree
84	C6 Val(2p)	0.966599816	-0.127351573 Hartree
85	C6 Ryd(3p)	0.000594776	0.640596040 Hartree
86	C6 Ryd(3d)	0.001111991	2.395012251 Hartree
87	C6 Ryd(3d)	0.000610857	1.884239187 Hartree
88	C6 Ryd(3d)	0.001600152	1.869042180 Hartree
89	C6 Ryd(3d)	0.001545229	2.364847696 Hartree
90	C6 Ryd(3d)	0.000492125	2.273920565 Hartree
91	C7 Cor(1S)	1.999032487	-10.071902579 Hartree
92	C7 Val(2S)	0.982191230	-0.207381817 Hartree
93	C7 Ryd(3S)	0.000582685	1.080882650 Hartree
94	C7 Ryd(4S)	0.000050739	4.126194610 Hartree
95	C7 Val(2p)	1.159779111	-0.076968969 Hartree
96	C7 Ryd(3p)	0.004008302	1.000572735 Hartree
97	C7 Val(2p)	1.097589311	-0.064981578 Hartree
98	C7 Ryd(3p)	0.004392299	0.805016255 Hartree
99	C7 Val(2p)	1.043712924	-0.123282871 Hartree
100	C7 Ryd(3p)	0.000502915	0.614423233 Hartree
101	C7 Ryd(3d)	0.000871579	2.342353206 Hartree
102	C7 Ryd(3d)	0.000386861	1.816583841 Hartree
103	C7 Ryd(3d)	0.000425283	1.875246318 Hartree
104	C7 Ryd(3d)	0.000595123	2.362660116 Hartree
105	C7 Ryd(3d)	0.000465733	2.275595583 Hartree
106	C8 Cor(1S)	1.999089013	-10.069912429 Hartree
107	C8 Val(2S)	0.973074555	-0.190295250 Hartree
108	C8 Ryd(3S)	0.000581726	1.143209074 Hartree
109	C8 Ryd(4S)	0.000041854	4.086834283 Hartree
110	C8 Val(2p)	1.171440434	-0.062054336 Hartree
111	C8 Ryd(3p)	0.005114714	0.999397461 Hartree
112	C8 Val(2p)	1.077357378	-0.050895545 Hartree
113	C8 Ryd(3p)	0.005136538	0.855252748 Hartree
114	C8 Val(2p)	0.936878663	-0.112198940 Hartree
115	C8 Ryd(3p)	0.000363834	0.619049407 Hartree
116	C8 Ryd(3d)	0.000823499	2.349379616 Hartree
117	C8 Ryd(3d)	0.000340258	1.828780342 Hartree
118	C8 Ryd(3d)	0.000518084	1.878920952 Hartree
119	C8 Ryd(3d)	0.000679848	2.392320567 Hartree
120	C8 Ryd(3d)	0.000437305	2.279349772 Hartree
121	H9 Val(1S)	0.733780089	0.103534924 Hartree
122	H9 Ryd(2S)	0.001774219	0.583283396 Hartree
123	H10 Val(1S)	0.756762870	0.072711237 Hartree
124	H10 Ryd(2S)	0.000872576	0.563446258 Hartree
125	O11 Cor(1S)	1.999832264	-19.022001847 Hartree
126	O11 Val(2S)	1.717855669	-0.904840842 Hartree
127	O11 Ryd(3S)	0.000458613	1.702738861 Hartree
128	O11 Ryd(4S)	0.000034683	3.558686356 Hartree
129	O11 Val(2p)	1.668843653	-0.308258260 Hartree
130	O11 Ryd(3p)	0.000839598	1.251533396 Hartree
131	O11 Val(2p)	1.438927367	-0.293278222 Hartree
132	O11 Ryd(3p)	0.001148837	1.109804442 Hartree
133	O11 Val(2p)	1.895371923	-0.302495392 Hartree
134	O11 Ryd(3p)	0.000641314	0.944687485 Hartree
135	O11 Ryd(3d)	0.001141158	2.174210531 Hartree
136	O11 Ryd(3d)	0.001054066	1.759440981 Hartree
137	O11 Ryd(3d)	0.000442190	1.898464783 Hartree
138	O11 Ryd(3d)	0.001343072	2.399954122 Hartree
139	O11 Ryd(3d)	0.000877860	2.119415238 Hartree
140	H12 Val(1S)	0.497274782	0.043566511 Hartree
141	H12 Ryd(2S)	0.001255820	0.641687101 Hartree
142	H13 Val(1S)	0.741986135	0.088548534 Hartree
143	H13 Ryd(2S)	0.001051229	0.564752961 Hartree
144	H14 Val(1S)	0.754240652	0.076745643 Hartree
145	H14 Ryd(2S)	0.000791216	0.621122070 Hartree
146	O15 Cor(1S)	1.999825736	-18.882688501 Hartree
147	O15 Val(2S)	1.725962724	-0.889625643 Hartree
148	O15 Ryd(3S)	0.000336349	1.759087909 Hartree
149	O15 Ryd(4S)	0.000048935	3.551174909 Hartree
150	O15 Val(2p)	1.646449892	-0.270939350 Hartree
151	O15 Ryd(3p)	0.000703965	1.208780845 Hartree
152	O15 Val(2p)	1.811881139	-0.253489082 Hartree
153	O15 Ryd(3p)	0.001739469	1.197692539 Hartree
154	O15 Val(2p)	1.359173942	-0.228077962 Hartree
155	O15 Ryd(3p)	0.000385925	1.016906263 Hartree
156	O15 Ryd(3d)	0.003524045	2.263043648 Hartree
157	O15 Ryd(3d)	0.002729351	1.853653413 Hartree
158	O15 Ryd(3d)	0.000936047	1.836152523 Hartree
159	O15 Ryd(3d)	0.003399160	2.108104970 Hartree
160	O15 Ryd(3d)	0.001054322	2.026406549 Hartree
161	H16 Val(1S)	0.735260172	0.097115087 Hartree
162	H16 Ryd(2S)	0.001555970	0.636261129 Hartree
163	H17 Val(1S)	0.751298328	0.070043138 Hartree
164	H17 Ryd(2S)	0.000865936	0.658105348 Hartree
165	H18 Val(1S)	0.751298328	0.070043138 Hartree
166	H18 Ryd(2S)	0.000865936	0.658105348 Hartree

Natural Hybrid Orbitals

Display Range		- / 166
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(25.68%)p2.89(74.27%)d0.00(0.05%)	1.040365175	-0.132488440 Hartree
2	BD(1)C2(C1) 2s(35.23%)p1.84(64.72%)d0.00(0.06%)	0.997663046	-0.127475365 Hartree
3	BD(1)C1(H16) 1s(25.57%)p2.91(74.38%)d0.00(0.05%)	1.258018612	-0.145167416 Hartree
4	BD(1)H16(C1) 16s(100.00%)	0.735259010	0.097856706 Hartree
5	BD(1)C1(H17) 1s(24.35%)p3.10(75.58%)d0.00(0.06%)	1.230750591	-0.147673536 Hartree
6	BD(1)H17(C1) 17s(100.00%)	0.751297946	0.070463426 Hartree
7	BD(1)C1(H18) 1s(24.35%)p3.10(75.58%)d0.00(0.06%)	1.230750591	-0.147673536 Hartree
8	BD(1)H18(C1) 18s(100.00%)	0.751297946	0.070463426 Hartree
9	BD(1)C2(C3) 2s(34.84%)p1.87(65.10%)d0.00(0.06%)	0.977182190	-0.106494517 Hartree
10	BD(1)C3(C2) 3s(30.24%)p2.31(69.72%)d0.00(0.04%)	1.068740573	-0.136595173 Hartree
11	BD(1)C2(O15) 2s(29.79%)p2.35(70.09%)d0.00(0.11%)	0.695897105	-0.008339713 Hartree
12	BD(1)O15(C2) 15s(37.89%)p1.63(61.81%)d0.01(0.30%)	1.310562694	-0.467180154 Hartree
13	BD(2)C2(O15) 2s(0.00%)p1.00(99.85%)d0.00(0.15%)	0.745498641	-0.114558190 Hartree
14	BD(2)O15(C2) 15s(0.00%)p1.00(99.73%)d0.00(0.27%)	1.362910149	-0.228848629 Hartree
15	BD(1)C3(C4) 3s(34.58%)p1.89(65.38%)d0.00(0.04%)	1.011571304	-0.083705356 Hartree
16	BD(1)C4(C3) 4s(34.68%)p1.88(65.28%)d0.00(0.04%)	0.987595996	-0.070133690 Hartree
17	BD(2)C3(C4) 3s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.056361350	-0.113606922 Hartree
18	BD(2)C4(C3) 4s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.972918323	-0.120861616 Hartree
19	BD(1)C3(C8) 3s(35.15%)p1.84(64.81%)d0.00(0.04%)	1.018975906	-0.086469759 Hartree
20	BD(1)C8(C3) 8s(34.56%)p1.89(65.39%)d0.00(0.04%)	0.978032759	-0.061890862 Hartree
21	BD(1)C4(C5) 4s(34.72%)p1.88(65.24%)d0.00(0.04%)	0.991531257	-0.079779886 Hartree
22	BD(1)C5(C4) 5s(35.58%)p1.81(64.38%)d0.00(0.04%)	0.994914324	-0.076792294 Hartree
23	BD(1)C4(H14) 4s(30.55%)p2.27(69.40%)d0.00(0.06%)	1.238109412	-0.159945992 Hartree
24	BD(1)H14(C4) 14s(100.00%)	0.754239901	0.077290809 Hartree
25	BD(1)C5(C6) 5s(33.95%)p1.94(66.00%)d0.00(0.05%)	0.995744193	-0.092904231 Hartree
26	BD(1)C6(C5) 6s(39.36%)p1.54(60.60%)d0.00(0.04%)	1.003798809	-0.096601141 Hartree
27	BD(2)C5(C6) 5s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.036648359	-0.121355628 Hartree
28	BD(2)C6(C5) 6s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.966883307	-0.127787875 Hartree
29	BD(1)C5(H13) 5s(30.43%)p2.28(69.52%)d0.00(0.05%)	1.250054629	-0.156893644 Hartree
30	BD(1)H13(C5) 13s(100.00%)	0.741983921	0.089486439 Hartree
31	BD(1)C6(C7) 6s(37.49%)p1.67(62.46%)d0.00(0.05%)	1.000844755	-0.090765995 Hartree
32	BD(1)C7(C6) 7s(34.13%)p1.93(65.82%)d0.00(0.05%)	1.005812059	-0.095009625 Hartree
33	BD(1)C6(O11) 6s(22.96%)p3.35(76.87%)d0.01(0.17%)	0.678329698	-0.123809938 Hartree
34	BD(1)O11(C6) 11s(29.22%)p2.42(70.71%)d0.00(0.07%)	1.345244372	-0.448633711 Hartree
35	BD(1)C7(C8) 7s(35.50%)p1.82(64.46%)d0.00(0.04%)	1.002248765	-0.079276438 Hartree
36	BD(1)C8(C7) 8s(34.47%)p1.90(65.49%)d0.00(0.04%)	0.986792127	-0.072387849 Hartree
37	BD(2)C7(C8) 7s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.044154412	-0.123764632 Hartree
38	BD(2)C8(C7) 8s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.937088986	-0.111850826 Hartree
39	BD(1)C7(H10) 7s(30.32%)p2.30(69.63%)d0.00(0.05%)	1.235275071	-0.158627378 Hartree
40	BD(1)H10(C7) 10s(100.00%)	0.756761509	0.073436210 Hartree
41	BD(1)C8(H9) 8s(30.93%)p2.23(69.02%)d0.00(0.05%)	1.260497236	-0.153478048 Hartree
42	BD(1)H9(C8) 9s(100.00%)	0.733771191	0.105414901 Hartree
43	BD(1)O11(H12) 11s(20.30%)p3.92(79.61%)d0.00(0.09%)	1.500262489	-0.448690966 Hartree
44	BD(1)H12(O11) 12s(100.00%)	0.497270240	0.045332395 Hartree
45	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999364342	-10.065908659 Hartree
46	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999327909	-10.167378600 Hartree
47	CR(1)C3 s(100.00%)	1.998960224	-10.070068503 Hartree
48	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999089199	-10.075735442 Hartree
49	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999023091	-10.073611674 Hartree
50	CR(1)C6 s(100.00%)p0.00(0.00%)	1.998628980	-10.157063069 Hartree
51	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999033503	-10.072428309 Hartree
52	CR(1)C8 s(100.00%)p0.00(0.00%)	1.999092383	-10.070195707 Hartree
53	CR(1)O11 s(100.00%)	1.999832610	-19.022217929 Hartree
54	CR(1)O15 s(100.00%)p0.00(0.00%)	1.999824545	-18.883848318 Hartree
55	LP(1)O11 s(50.45%)p0.98(49.51%)d0.00(0.04%)	1.984771178	-0.608071996 Hartree
56	LP(2)O11 s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.896777496	-0.303681666 Hartree
57	LP(1)O15 s(62.08%)p0.61(37.89%)d0.00(0.03%)	1.979852894	-0.698395559 Hartree
58	LP(2)O15 s(0.01%)p1.00(99.82%)d0.00(0.17%)	1.902234323	-0.247171645 Hartree
59	RY*(1)C1 s(0.05%)p99.99(93.62%)d99.99(6.33%)	0.001568972	0.843602813 Hartree
60	RY*(2)C1 s(27.65%)p2.36(65.37%)d0.25(6.97%)	0.000828372	0.892808441 Hartree
61	RY*(3)C1 s(0.00%)p1.00(27.26%)d2.67(72.74%)	0.000256218	1.667729448 Hartree
62	RY*(4)C1 s(27.92%)p1.15(32.04%)d1.43(40.04%)	0.000103995	1.373828893 Hartree
63	RY*(5)C1 s(0.00%)p1.00(71.70%)d0.39(28.30%)	0.000011773	0.981955244 Hartree
64	RY*(6)C1 s(36.09%)p0.13(4.56%)d1.64(59.36%)	0.000011038	1.721169098 Hartree
65	RY*(7)C1 s(99.11%)p0.00(0.49%)d0.00(0.40%)	0.000006207	4.177711310 Hartree
66	RY*(8)C1 s(0.00%)p1.00(1.13%)d87.83(98.87%)	0.000008249	1.892644406 Hartree
67	RY*(9)C1 s(9.19%)p0.42(3.84%)d9.46(86.97%)	0.000011390	2.088827554 Hartree
68	RY*(10)C1 s(0.03%)p5.86(0.19%)d99.99(99.78%)	0.000007223	2.121050777 Hartree
69	RY*(1)C2 s(10.81%)p8.21(88.79%)d0.04(0.40%)	0.015183603	0.796840678 Hartree
70	RY*(2)C2 s(0.18%)p99.99(71.02%)d99.99(28.80%)	0.005131192	1.319036127 Hartree
71	RY*(3)C2 s(0.00%)p1.00(56.62%)d0.77(43.38%)	0.001920670	1.279183817 Hartree
72	RY*(4)C2 s(6.65%)p4.13(27.48%)d9.91(65.87%)	0.001612812	1.999044610 Hartree
73	RY*(5)C2 s(55.28%)p0.11(6.35%)d0.69(38.37%)	0.000767815	1.662388135 Hartree
74	RY*(6)C2 s(0.00%)p1.00(13.69%)d6.30(86.31%)	0.000621890	1.777555155 Hartree
75	RY*(7)C2 s(41.89%)p0.08(3.41%)d1.31(54.71%)	0.000211549	1.964023937 Hartree
76	RY*(8)C2 s(72.02%)p0.04(3.00%)d0.35(24.98%)	0.000079608	3.828859135 Hartree
77	RY*(9)C2 s(0.00%)p1.00(29.84%)d2.35(70.16%)	0.000030136	1.593020811 Hartree
78	RY*(10)C2 s(13.30%)p0.00(0.05%)d6.51(86.65%)	0.000006887	2.404289985 Hartree
79	RY*(1)C3 s(3.87%)p24.17(93.44%)d0.70(2.70%)	0.005347200	1.193850481 Hartree
80	RY*(2)C3 s(0.02%)p99.99(95.26%)d99.99(4.72%)	0.005095042	1.216867599 Hartree
81	RY*(3)C3 s(83.55%)p0.02(2.01%)d0.17(14.44%)	0.000736265	1.224007926 Hartree
82	RY*(4)C3 s(0.00%)p1.00(0.01%)d99.99(99.99%)	0.000622651	1.907960019 Hartree
83	RY*(5)C3 s(0.00%)p1.00(98.99%)d0.01(1.01%)	0.000488694	0.706204390 Hartree
84	RY*(6)C3 s(0.00%)p1.00(1.02%)d97.45(98.98%)	0.000242487	1.860989141 Hartree
85	RY*(7)C3 s(12.25%)p0.28(3.46%)d6.88(84.29%)	0.000133293	2.196248024 Hartree
86	RY*(8)C3 s(0.16%)p36.13(5.84%)d99.99(94.00%)	0.000076132	2.290585976 Hartree
87	RY*(9)C3 s(68.58%)p0.00(0.03%)d0.46(31.40%)	0.000053778	3.684503264 Hartree
88	RY*(10)C3 s(31.59%)p0.00(0.06%)d2.16(68.35%)	0.000009234	2.864748882 Hartree
89	RY*(1)C4 s(0.04%)p99.99(92.98%)d99.99(6.98%)	0.004116856	1.232517108 Hartree
90	RY*(2)C4 s(0.09%)p99.99(97.73%)d23.24(2.18%)	0.002363434	0.822162038 Hartree
91	RY*(3)C4 s(0.00%)p1.00(5.87%)d16.04(94.13%)	0.000766403	1.836368004 Hartree
92	RY*(4)C4 s(0.00%)p1.00(85.77%)d0.17(14.23%)	0.000347870	0.764009981 Hartree
93	RY*(5)C4 s(94.13%)p0.00(0.46%)d0.06(5.41%)	0.000211568	1.133800401 Hartree
94	RY*(6)C4 s(4.62%)p0.34(1.57%)d20.32(93.81%)	0.000089488	2.359813214 Hartree
95	RY*(7)C4 s(70.31%)p0.00(0.18%)d0.42(29.51%)	0.000035645	3.661829751 Hartree
96	RY*(8)C4 s(3.23%)p2.21(7.14%)d27.76(89.63%)	0.000038864	2.125401712 Hartree
97	RY*(9)C4 s(0.00%)p1.00(8.40%)d10.91(91.60%)	0.000013174	1.711089749 Hartree
98	RY*(10)C4 s(27.64%)p0.00(0.02%)d2.62(72.34%)	0.000010205	2.775464963 Hartree
99	RY*(1)C5 s(0.76%)p99.99(92.47%)d8.95(6.78%)	0.004341012	1.246396745 Hartree
100	RY*(2)C5 s(0.70%)p99.99(98.04%)d1.79(1.26%)	0.002805184	0.715648208 Hartree
101	RY*(3)C5 s(0.00%)p1.00(1.48%)d66.66(98.52%)	0.000524680	1.894994784 Hartree
102	RY*(4)C5 s(0.00%)p1.00(93.67%)d0.07(6.33%)	0.000478892	0.673454539 Hartree
103	RY*(5)C5 s(97.04%)p0.01(0.91%)d0.02(2.04%)	0.000269047	1.093067364 Hartree
104	RY*(6)C5 s(1.78%)p1.03(1.83%)d54.18(96.39%)	0.000080143	2.354421856 Hartree
105	RY*(7)C5 s(37.52%)p0.04(1.41%)d1.63(61.08%)	0.000042777	3.106359170 Hartree
106	RY*(8)C5 s(22.92%)p0.24(5.41%)d3.13(71.67%)	0.000016503	2.455388777 Hartree
107	RY*(9)C5 s(0.00%)p1.00(4.90%)d19.42(95.10%)	0.000024060	1.741897236 Hartree
108	RY*(10)C5 s(39.32%)p0.00(0.04%)d1.54(60.64%)	0.000011849	3.004883683 Hartree
109	RY*(1)C6 s(0.28%)p99.99(97.11%)d9.18(2.61%)	0.006291049	0.936429665 Hartree
110	RY*(2)C6 s(1.84%)p47.65(87.80%)d5.62(10.35%)	0.004033268	1.064343055 Hartree
111	RY*(3)C6 s(0.00%)p1.00(11.29%)d7.86(88.71%)	0.001717123	1.724525987 Hartree
112	RY*(4)C6 s(45.27%)p0.00(0.21%)d1.20(54.52%)	0.000946850	1.843724799 Hartree
113	RY*(5)C6 s(0.00%)p1.00(0.19%)d99.99(99.81%)	0.000718835	1.881733011 Hartree
114	RY*(6)C6 s(14.01%)p0.94(13.18%)d5.20(72.81%)	0.000323732	1.915639293 Hartree
115	RY*(7)C6 s(38.46%)p0.04(1.42%)d1.56(60.12%)	0.000144168	1.840304697 Hartree
116	RY*(8)C6 s(0.00%)p1.00(88.57%)d0.13(11.43%)	0.000086336	0.788054712 Hartree
117	RY*(9)C6 s(68.91%)p0.00(0.14%)d0.45(30.95%)	0.000057322	3.649247148 Hartree
118	RY*(10)C6 s(31.41%)p0.01(0.22%)d2.18(68.37%)	0.000005592	2.714851758 Hartree
119	RY*(1)C7 s(0.17%)p99.99(93.66%)d36.02(6.17%)	0.003788346	1.218366965 Hartree
120	RY*(2)C7 s(0.22%)p99.99(98.45%)d6.06(1.33%)	0.002840254	0.722286609 Hartree
121	RY*(3)C7 s(0.00%)p1.00(1.95%)d50.18(98.05%)	0.000536111	1.888485985 Hartree
122	RY*(4)C7 s(88.23%)p0.00(0.42%)d0.13(11.35%)	0.000366609	1.172950116 Hartree
123	RY*(5)C7 s(0.00%)p1.00(87.98%)d0.14(12.02%)	0.000322590	0.729663153 Hartree
124	RY*(6)C7 s(6.10%)p0.08(0.48%)d15.30(93.42%)	0.000110003	2.245373051 Hartree
125	RY*(7)C7 s(49.06%)p0.06(2.95%)d0.98(47.99%)	0.000052724	3.183783014 Hartree
126	RY*(8)C7 s(28.55%)p0.13(3.74%)d2.37(67.71%)	0.000022148	2.634784414 Hartree
127	RY*(9)C7 s(0.00%)p1.00(10.10%)d8.90(89.90%)	0.000014870	1.688586016 Hartree
128	RY*(10)C7 s(27.71%)p0.01(0.39%)d2.59(71.90%)	0.000009118	2.799837795 Hartree
129	RY*(1)C8 s(0.09%)p99.99(95.25%)d49.87(4.66%)	0.005356250	1.195359778 Hartree
130	RY*(2)C8 s(0.24%)p99.99(97.83%)d8.12(1.93%)	0.003553979	0.788036736 Hartree
131	RY*(3)C8 s(0.00%)p1.00(16.00%)d5.25(84.00%)	0.000714788	1.709705523 Hartree
132	RY*(4)C8 s(0.00%)p1.00(73.64%)d0.36(26.36%)	0.000291542	0.917420093 Hartree
133	RY*(5)C8 s(97.58%)p0.00(0.33%)d0.02(2.08%)	0.000262109	1.070544881 Hartree
134	RY*(6)C8 s(2.22%)p0.41(0.92%)d43.59(96.86%)	0.000094238	2.335737037 Hartree
135	RY*(7)C8 s(72.87%)p0.00(0.04%)d0.37(27.09%)	0.000040747	3.692336390 Hartree
136	RY*(8)C8 s(0.43%)p12.86(5.55%)d99.99(94.01%)	0.000044386	2.264365602 Hartree
137	RY*(9)C8 s(0.00%)p1.00(10.41%)d8.60(89.59%)	0.000005522	1.699276971 Hartree
138	RY*(10)C8 s(26.60%)p0.01(0.18%)d2.75(73.22%)	0.000010651	2.744158005 Hartree
139	RY*(1)H9 s(100.00%)	0.001783118	0.581403418 Hartree
140	RY*(1)H10 s(100.00%)	0.000873937	0.562721286 Hartree
141	RY*(1)O11 s(4.75%)p17.65(83.86%)d2.40(11.38%)	0.000996257	1.242512682 Hartree
142	RY*(2)O11 s(0.00%)p1.00(85.91%)d0.16(14.09%)	0.000721020	1.039285316 Hartree
143	RY*(3)O11 s(91.76%)p0.06(5.49%)d0.03(2.75%)	0.000113220	1.826564915 Hartree
144	RY*(4)O11 s(0.04%)p99.99(78.72%)d99.99(21.24%)	0.000045289	1.539523070 Hartree
145	RY*(5)O11 s(8.35%)p2.03(16.96%)d8.94(74.69%)	0.000022566	2.107509435 Hartree
146	RY*(6)O11 s(3.86%)p3.00(11.60%)d21.88(84.54%)	0.000006051	2.092607295 Hartree
147	RY*(7)O11 s(0.00%)p1.00(0.23%)d99.99(99.77%)	0.000007656	1.761006893 Hartree
148	RY*(8)O11 s(0.00%)p1.00(13.93%)d6.18(86.07%)	0.000003322	1.803487315 Hartree
149	RY*(9)O11 s(87.99%)p0.02(1.47%)d0.12(10.54%)	0.000003569	3.423175345 Hartree
150	RY*(10)O11 s(3.28%)p0.63(2.08%)d28.84(94.64%)	0.000005173	2.083685637 Hartree
151	RY*(1)H12 s(100.00%)	0.001260362	0.639921217 Hartree
152	RY*(1)H13 s(100.00%)	0.001053443	0.563815056 Hartree
153	RY*(1)H14 s(100.00%)	0.000791967	0.620576905 Hartree
154	RY*(1)O15 s(0.18%)p99.99(99.77%)d0.28(0.05%)	0.002131050	1.179285340 Hartree
155	RY*(2)O15 s(0.00%)p1.00(97.55%)d0.03(2.45%)	0.000304494	1.025744997 Hartree
156	RY*(3)O15 s(19.97%)p2.15(42.94%)d1.86(37.09%)	0.000161588	1.734698399 Hartree
157	RY*(4)O15 s(77.00%)p0.00(0.25%)d0.30(22.75%)	0.000080730	2.547363303 Hartree
158	RY*(5)O15 s(58.84%)p0.65(38.04%)d0.05(3.11%)	0.000034876	1.425923600 Hartree
159	RY*(6)O15 s(7.06%)p0.61(4.34%)d12.55(88.60%)	0.000033971	2.039835334 Hartree
160	RY*(7)O15 s(0.00%)p1.00(0.20%)d99.99(99.80%)	0.000001408	1.854518572 Hartree
161	RY*(8)O15 s(0.00%)p1.00(2.52%)d38.68(97.48%)	0.000009216	1.827219297 Hartree
162	RY*(9)O15 s(34.26%)p0.44(15.09%)d1.48(50.66%)	0.000006767	3.301502412 Hartree
163	RY*(10)O15 s(2.71%)p0.02(0.05%)d35.84(97.24%)	0.000002297	1.885536083 Hartree
164	RY*(1)H16 s(100.00%)	0.001557132	0.635519511 Hartree
165	RY*(1)H17 s(100.00%)	0.000866319	0.657685060 Hartree
166	RY*(1)H18 s(100.00%)	0.000866319	0.657685060 Hartree

Natural Bond Orbitals

Display Range		- / 166
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	526, 527	1.992109401	-0.623886744 Hartree
2	BD(1)C1-H16	528, 529	1.988880384	-0.509390450 Hartree
3	BD(1)C1-H17	530, 531	1.976079521	-0.517375970 Hartree
4	BD(1)C1-H18	532, 533	1.976079521	-0.517375970 Hartree
5	BD(1)C2-C3	534, 535	1.982904982	-0.633799467 Hartree
6	BD(1)C2-O15	536, 537	1.996428440	-0.981068439 Hartree
7	BD(2)C2-O15	538, 539	1.973336743	-0.346430639 Hartree
8	BD(1)C3-C4	540, 541	1.979258257	-0.689189151 Hartree
9	BD(2)C3-C4	542, 543	1.644807407	-0.251535285 Hartree
10	BD(1)C3-C8	544, 545	1.978466851	-0.685391191 Hartree
11	BD(1)C4-C5	546, 547	1.975233635	-0.687663152 Hartree
12	BD(1)C4-H14	548, 549	1.981791049	-0.538483670 Hartree
13	BD(1)C5-C6	550, 551	1.980897782	-0.706232380 Hartree
14	BD(2)C5-C6	552, 553	1.632227376	-0.258955635 Hartree
15	BD(1)C5-H13	554, 555	1.981378988	-0.529138697 Hartree
16	BD(1)C6-C7	556, 557	1.984654438	-0.704498295 Hartree
17	BD(1)C6-O11	558, 559	1.993582236	-0.777892195 Hartree
18	BD(1)C7-C8	560, 561	1.976372822	-0.684441285 Hartree
19	BD(2)C7-C8	562, 563	1.680532864	-0.252352419 Hartree
20	BD(1)C7-H10	564, 565	1.981318452	-0.536374789 Hartree
21	BD(1)C8-H9	566, 567	1.981599787	-0.523302892 Hartree
22	BD(1)O11-H12	568, 569	1.991509785	-0.684986474 Hartree
23	CR(1)C1	570	1.999364342	-10.065908659 Hartree
24	CR(1)C2	571	1.999327909	-10.167378600 Hartree
25	CR(1)C3	572	1.998960224	-10.070068503 Hartree
26	CR(1)C4	573	1.999089199	-10.075735442 Hartree
27	CR(1)C5	574	1.999023091	-10.073611674 Hartree
28	CR(1)C6	575	1.998628980	-10.157063069 Hartree
29	CR(1)C7	576	1.999033503	-10.072428309 Hartree
30	CR(1)C8	577	1.999092383	-10.070195707 Hartree
31	CR(1)O11	578	1.999832610	-19.022217929 Hartree
32	CR(1)O15	579	1.999824544	-18.883848308 Hartree
33	LP(1)O11	580	1.984771178	-0.608071996 Hartree
34	LP(2)O11	581	1.896777496	-0.303681666 Hartree
35	LP(1)O15	582	1.979852893	-0.698395559 Hartree
36	LP(2)O15	583	1.902234323	-0.247171645 Hartree
37	RY*(1)C1	584	0.001568972	0.843602813 Hartree
38	RY*(2)C1	585	0.000828372	0.892808441 Hartree
39	RY*(3)C1	586	0.000256218	1.667729448 Hartree
40	RY*(4)C1	587	0.000103995	1.373828893 Hartree
41	RY*(5)C1	588	0.000011773	0.981955244 Hartree
42	RY*(6)C1	589	0.000011038	1.721169098 Hartree
43	RY*(7)C1	590	0.000006207	4.177711310 Hartree
44	RY*(8)C1	591	0.000008249	1.892644406 Hartree
45	RY*(9)C1	592	0.000011390	2.088827554 Hartree
46	RY*(10)C1	593	0.000007223	2.121050777 Hartree
47	RY*(1)C2	594	0.015183603	0.796840678 Hartree
48	RY*(2)C2	595	0.005131192	1.319036127 Hartree
49	RY*(3)C2	596	0.001920670	1.279183817 Hartree
50	RY*(4)C2	597	0.001612812	1.999044610 Hartree
51	RY*(5)C2	598	0.000767815	1.662388135 Hartree
52	RY*(6)C2	599	0.000621890	1.777555155 Hartree
53	RY*(7)C2	600	0.000211549	1.964023937 Hartree
54	RY*(8)C2	601	0.000079608	3.828859135 Hartree
55	RY*(9)C2	602	0.000030136	1.593020811 Hartree
56	RY*(10)C2	603	0.000006887	2.404289985 Hartree
57	RY*(1)C3	604	0.005347200	1.193850481 Hartree
58	RY*(2)C3	605	0.005095042	1.216867599 Hartree
59	RY*(3)C3	606	0.000736265	1.224007926 Hartree
60	RY*(4)C3	607	0.000622651	1.907960019 Hartree
61	RY*(5)C3	608	0.000488694	0.706204390 Hartree
62	RY*(6)C3	609	0.000242487	1.860989141 Hartree
63	RY*(7)C3	610	0.000133293	2.196248024 Hartree
64	RY*(8)C3	611	0.000076132	2.290585976 Hartree
65	RY*(9)C3	612	0.000053778	3.684503264 Hartree
66	RY*(10)C3	613	0.000009234	2.864748882 Hartree
67	RY*(1)C4	614	0.004116856	1.232517108 Hartree
68	RY*(2)C4	615	0.002363434	0.822162038 Hartree
69	RY*(3)C4	616	0.000766403	1.836368004 Hartree
70	RY*(4)C4	617	0.000347870	0.764009981 Hartree
71	RY*(5)C4	618	0.000211568	1.133800401 Hartree
72	RY*(6)C4	619	0.000089488	2.359813214 Hartree
73	RY*(7)C4	620	0.000035645	3.661829751 Hartree
74	RY*(8)C4	621	0.000038864	2.125401712 Hartree
75	RY*(9)C4	622	0.000013174	1.711089749 Hartree
76	RY*(10)C4	623	0.000010205	2.775464963 Hartree
77	RY*(1)C5	624	0.004341012	1.246396745 Hartree
78	RY*(2)C5	625	0.002805184	0.715648208 Hartree
79	RY*(3)C5	626	0.000524680	1.894994784 Hartree
80	RY*(4)C5	627	0.000478892	0.673454539 Hartree
81	RY*(5)C5	628	0.000269047	1.093067364 Hartree
82	RY*(6)C5	629	0.000080143	2.354421856 Hartree
83	RY*(7)C5	630	0.000042777	3.106359170 Hartree
84	RY*(8)C5	631	0.000016503	2.455388777 Hartree
85	RY*(9)C5	632	0.000024060	1.741897236 Hartree
86	RY*(10)C5	633	0.000011849	3.004883683 Hartree
87	RY*(1)C6	634	0.006291049	0.936429665 Hartree
88	RY*(2)C6	635	0.004033268	1.064343055 Hartree
89	RY*(3)C6	636	0.001717123	1.724525987 Hartree
90	RY*(4)C6	637	0.000946850	1.843724799 Hartree
91	RY*(5)C6	638	0.000718835	1.881733011 Hartree
92	RY*(6)C6	639	0.000323732	1.915639293 Hartree
93	RY*(7)C6	640	0.000144168	1.840304697 Hartree
94	RY*(8)C6	641	0.000086336	0.788054712 Hartree
95	RY*(9)C6	642	0.000057322	3.649247148 Hartree
96	RY*(10)C6	643	0.000005592	2.714851758 Hartree
97	RY*(1)C7	644	0.003788346	1.218366965 Hartree
98	RY*(2)C7	645	0.002840254	0.722286609 Hartree
99	RY*(3)C7	646	0.000536111	1.888485985 Hartree
100	RY*(4)C7	647	0.000366609	1.172950116 Hartree
101	RY*(5)C7	648	0.000322590	0.729663153 Hartree
102	RY*(6)C7	649	0.000110003	2.245373051 Hartree
103	RY*(7)C7	650	0.000052724	3.183783014 Hartree
104	RY*(8)C7	651	0.000022148	2.634784414 Hartree
105	RY*(9)C7	652	0.000014870	1.688586016 Hartree
106	RY*(10)C7	653	0.000009118	2.799837795 Hartree
107	RY*(1)C8	654	0.005356250	1.195359778 Hartree
108	RY*(2)C8	655	0.003553979	0.788036736 Hartree
109	RY*(3)C8	656	0.000714788	1.709705523 Hartree
110	RY*(4)C8	657	0.000291542	0.917420093 Hartree
111	RY*(5)C8	658	0.000262109	1.070544881 Hartree
112	RY*(6)C8	659	0.000094238	2.335737037 Hartree
113	RY*(7)C8	660	0.000040747	3.692336390 Hartree
114	RY*(8)C8	661	0.000044386	2.264365602 Hartree
115	RY*(9)C8	662	0.000005522	1.699276971 Hartree
116	RY*(10)C8	663	0.000010651	2.744158005 Hartree
117	RY*(1)H9	664	0.001783118	0.581403418 Hartree
118	RY*(1)H10	665	0.000873937	0.562721286 Hartree
119	RY*(1)O11	666	0.000996257	1.242512682 Hartree
120	RY*(2)O11	667	0.000721020	1.039285316 Hartree
121	RY*(3)O11	668	0.000113220	1.826564915 Hartree
122	RY*(4)O11	669	0.000045289	1.539523070 Hartree
123	RY*(5)O11	670	0.000022566	2.107509435 Hartree
124	RY*(6)O11	671	0.000006051	2.092607295 Hartree
125	RY*(7)O11	672	0.000007656	1.761006893 Hartree
126	RY*(8)O11	673	0.000003322	1.803487315 Hartree
127	RY*(9)O11	674	0.000003569	3.423175345 Hartree
128	RY*(10)O11	675	0.000005173	2.083685637 Hartree
129	RY*(1)H12	676	0.001260362	0.639921217 Hartree
130	RY*(1)H13	677	0.001053443	0.563815056 Hartree
131	RY*(1)H14	678	0.000791967	0.620576905 Hartree
132	RY*(1)O15	679	0.002131050	1.179285340 Hartree
133	RY*(2)O15	680	0.000304494	1.025744997 Hartree
134	RY*(3)O15	681	0.000161588	1.734698399 Hartree
135	RY*(4)O15	682	0.000080730	2.547363303 Hartree
136	RY*(5)O15	683	0.000034876	1.425923600 Hartree
137	RY*(6)O15	684	0.000033971	2.039835334 Hartree
138	RY*(7)O15	685	0.000001408	1.854518572 Hartree
139	RY*(8)O15	686	0.000009216	1.827219297 Hartree
140	RY*(9)O15	687	0.000006767	3.301502412 Hartree
141	RY*(10)O15	688	0.000002297	1.885536083 Hartree
142	RY*(1)H16	689	0.001557132	0.635519511 Hartree
143	RY*(1)H17	690	0.000866319	0.657685060 Hartree
144	RY*(1)H18	691	0.000866319	0.657685060 Hartree
145	BD*(1)C1-C2		0.045918818	0.363922939 Hartree
146	BD*(1)C1-H16		0.004397237	0.462079740 Hartree
147	BD*(1)C1-H17		0.005969015	0.440165861 Hartree
148	BD*(1)C1-H18		0.005969015	0.440165861 Hartree
149	BD*(1)C2-C3		0.063017780	0.390709776 Hartree
150	BD*(1)C2-O15		0.010031359	0.505548572 Hartree
151	BD*(2)C2-O15		0.135072047	0.003023821 Hartree
152	BD*(1)C3-C4		0.019909042	0.535350105 Hartree
153	BD*(2)C3-C4		0.384472265	0.017066747 Hartree
154	BD*(1)C3-C8		0.018541813	0.537030570 Hartree
155	BD*(1)C4-C5		0.011211944	0.531090972 Hartree
156	BD*(1)C4-H14		0.010558264	0.455828487 Hartree
157	BD*(1)C5-C6		0.018645219	0.516727008 Hartree
158	BD*(2)C5-C6		0.371304290	0.009812132 Hartree
159	BD*(1)C5-H13		0.010659562	0.461731492 Hartree
160	BD*(1)C6-C7		0.022002375	0.518722675 Hartree
161	BD*(1)C6-O11		0.029991833	0.205448546 Hartree
162	BD*(1)C7-C8		0.012668069	0.532776997 Hartree
163	BD*(2)C7-C8		0.300710535	0.016736961 Hartree
164	BD*(1)C7-H10		0.010718128	0.451183621 Hartree
165	BD*(1)C8-H9		0.012668639	0.475239745 Hartree
166	BD*(1)O11-H12		0.006022943	0.281627903 Hartree

Quote

IN NATURE THERE ARE NEITHER REWARDS OR PUNISHMENTS -- THERE ARE CONSEQUENCES. -- ROBERT GREEN INGERSOLL

WebMO Job Summary

608880: 1-(4-Hydroxyphenyl)ethanone, Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote