WebMO Job Summary

Overview

Quantity	Value
Route	#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₁₀H₁₀O
Symmetry	C1
Basis	6-31G(d)
RHF Energy	-459.35773933 Hartree
MP2 Energy	-460.79851480086 Hartree
Dipole Moment	3.6659 Debye
Server	batch (273029)
CPU time	279.9 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	3.5141122	0.11721816564
b	0.4763425	0.01588907550
c	0.4232391	0.01411773674

Partial Charges

Atom	Symbol	Charge
1	C	-0.574061
2	C	0.540153
3	C	-0.337437
4	C	-0.122752
5	C	0.014073
6	C	-0.212665
7	C	-0.203137
8	C	-0.194718
9	C	-0.203572
10	C	-0.204444
11	H	0.210573
12	H	0.207391
13	H	0.209402
14	H	0.209313
15	H	0.216570
16	H	0.248904
17	H	0.195776
18	O	-0.580006
19	H	0.209954
20	H	0.185912
21	H	0.184772

Molecular Orbitals

Display Range		- / 185
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-20.54029 Hartree
2	-	2	-11.33033 Hartree
3	-	2	-11.26321 Hartree
4	-	2	-11.25499 Hartree
5	-	2	-11.24935 Hartree
6	-	2	-11.24888 Hartree
7	-	2	-11.24865 Hartree
8	-	2	-11.24606 Hartree
9	-	2	-11.24530 Hartree
10	-	2	-11.23614 Hartree
11	-	2	-11.23128 Hartree
12	-	2	-1.36226 Hartree
13	-	2	-1.16464 Hartree
14	-	2	-1.08633 Hartree
15	-	2	-1.02697 Hartree
16	-	2	-1.02186 Hartree
17	-	2	-0.98714 Hartree
18	-	2	-0.87279 Hartree
19	-	2	-0.83508 Hartree
20	-	2	-0.79430 Hartree
21	-	2	-0.72282 Hartree
22	-	2	-0.70850 Hartree
23	-	2	-0.66477 Hartree
24	-	2	-0.64742 Hartree
25	-	2	-0.62920 Hartree
26	-	2	-0.60811 Hartree
27	-	2	-0.59545 Hartree
28	-	2	-0.59372 Hartree
29	-	2	-0.58323 Hartree
30	-	2	-0.54882 Hartree
31	-	2	-0.53742 Hartree
32	-	2	-0.51752 Hartree
33	-	2	-0.50470 Hartree
34	-	2	-0.49553 Hartree
35	-	2	-0.49204 Hartree
36	-	2	-0.40958 Hartree
37	-	2	-0.40453 Hartree
38	-	2	-0.34329 Hartree
39	-	2	-0.31205 Hartree
40	-	0	0.06830 Hartree
41	-	0	0.13391 Hartree
42	-	0	0.16922 Hartree
43	-	0	0.22874 Hartree
44	-	0	0.24254 Hartree
45	-	0	0.24668 Hartree
46	-	0	0.26335 Hartree
47	-	0	0.28564 Hartree
48	-	0	0.30089 Hartree
49	-	0	0.30792 Hartree
50	-	0	0.31499 Hartree
51	-	0	0.33845 Hartree
52	-	0	0.34394 Hartree
53	-	0	0.36039 Hartree
54	-	0	0.37079 Hartree
55	-	0	0.40478 Hartree
56	-	0	0.43724 Hartree
57	-	0	0.46104 Hartree
58	-	0	0.46686 Hartree
59	-	0	0.48855 Hartree
60	-	0	0.50197 Hartree
61	-	0	0.53816 Hartree
62	-	0	0.57246 Hartree
63	-	0	0.58566 Hartree
64	-	0	0.68376 Hartree
65	-	0	0.72456 Hartree
66	-	0	0.73647 Hartree
67	-	0	0.74590 Hartree
68	-	0	0.75338 Hartree
69	-	0	0.76070 Hartree
70	-	0	0.76782 Hartree
71	-	0	0.78583 Hartree
72	-	0	0.79672 Hartree
73	-	0	0.81621 Hartree
74	-	0	0.81931 Hartree
75	-	0	0.82372 Hartree
76	-	0	0.83090 Hartree
77	-	0	0.83294 Hartree
78	-	0	0.84403 Hartree
79	-	0	0.86750 Hartree
80	-	0	0.86917 Hartree
81	-	0	0.88568 Hartree
82	-	0	0.90233 Hartree
83	-	0	0.93956 Hartree
84	-	0	0.96558 Hartree
85	-	0	0.96774 Hartree
86	-	0	0.98058 Hartree
87	-	0	1.01599 Hartree
88	-	0	1.05415 Hartree
89	-	0	1.08441 Hartree
90	-	0	1.09972 Hartree
91	-	0	1.10011 Hartree
92	-	0	1.10539 Hartree
93	-	0	1.13301 Hartree
94	-	0	1.13677 Hartree
95	-	0	1.15441 Hartree
96	-	0	1.16397 Hartree
97	-	0	1.17988 Hartree
98	-	0	1.18807 Hartree
99	-	0	1.19120 Hartree
100	-	0	1.20222 Hartree
101	-	0	1.21496 Hartree
102	-	0	1.23978 Hartree
103	-	0	1.25127 Hartree
104	-	0	1.26563 Hartree
105	-	0	1.30392 Hartree
106	-	0	1.33791 Hartree
107	-	0	1.34514 Hartree
108	-	0	1.38268 Hartree
109	-	0	1.39980 Hartree
110	-	0	1.43354 Hartree
111	-	0	1.45875 Hartree
112	-	0	1.46598 Hartree
113	-	0	1.49528 Hartree
114	-	0	1.56292 Hartree
115	-	0	1.58008 Hartree
116	-	0	1.62764 Hartree
117	-	0	1.66237 Hartree
118	-	0	1.68501 Hartree
119	-	0	1.69286 Hartree
120	-	0	1.69852 Hartree
121	-	0	1.71469 Hartree
122	-	0	1.75182 Hartree
123	-	0	1.76141 Hartree
124	-	0	1.78176 Hartree
125	-	0	1.79472 Hartree
126	-	0	1.85483 Hartree
127	-	0	1.93216 Hartree
128	-	0	2.01074 Hartree
129	-	0	2.06783 Hartree
130	-	0	2.09368 Hartree
131	-	0	2.09688 Hartree
132	-	0	2.10710 Hartree
133	-	0	2.12137 Hartree
134	-	0	2.15332 Hartree
135	-	0	2.17631 Hartree
136	-	0	2.21171 Hartree
137	-	0	2.22692 Hartree
138	-	0	2.26924 Hartree
139	-	0	2.27229 Hartree
140	-	0	2.29490 Hartree
141	-	0	2.33147 Hartree
142	-	0	2.36547 Hartree
143	-	0	2.37386 Hartree
144	-	0	2.42433 Hartree
145	-	0	2.44499 Hartree
146	-	0	2.45126 Hartree
147	-	0	2.46630 Hartree
148	-	0	2.49707 Hartree
149	-	0	2.52503 Hartree
150	-	0	2.53756 Hartree
151	-	0	2.58528 Hartree
152	-	0	2.61148 Hartree
153	-	0	2.62711 Hartree
154	-	0	2.64887 Hartree
155	-	0	2.70406 Hartree
156	-	0	2.72733 Hartree
157	-	0	2.76641 Hartree
158	-	0	2.80532 Hartree
159	-	0	2.87081 Hartree
160	-	0	2.91265 Hartree
161	-	0	2.96251 Hartree
162	-	0	2.96614 Hartree
163	-	0	2.99391 Hartree
164	-	0	3.02345 Hartree
165	-	0	3.07235 Hartree
166	-	0	3.09476 Hartree
167	-	0	3.09921 Hartree
168	-	0	3.13131 Hartree
169	-	0	3.25986 Hartree
170	-	0	3.28608 Hartree
171	-	0	3.34064 Hartree
172	-	0	3.45806 Hartree
173	-	0	3.56135 Hartree
174	-	0	3.78893 Hartree
175	-	0	4.38034 Hartree
176	-	0	4.49898 Hartree
177	-	0	4.51733 Hartree
178	-	0	4.53074 Hartree
179	-	0	4.59570 Hartree
180	-	0	4.63823 Hartree
181	-	0	4.68484 Hartree
182	-	0	4.74189 Hartree
183	-	0	4.82313 Hartree
184	-	0	4.94407 Hartree
185	-	0	5.13445 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.72682
2	C	0.65994
3	C	-0.37565
4	C	-0.08740
5	C	-0.10112
6	C	-0.19166
7	C	-0.23019
8	C	-0.21303
9	C	-0.22971
10	C	-0.19257
11	H	0.23053
12	H	0.23401
13	H	0.23416
14	H	0.23509
15	H	0.23418
16	H	0.25111
17	H	0.21856
18	O	-0.66524
19	H	0.24736
20	H	0.23457
21	H	0.23387

Natural Atomic Orbitals

Display Range		- / 185
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999378995	-11.092056685 Hartree
2	C1 Val(2S)	1.124601417	-0.314224901 Hartree
3	C1 Ryd(3S)	0.000271217	1.502507604 Hartree
4	C1 Ryd(4S)	0.000006897	4.653160321 Hartree
5	C1 Val(2p)	1.184080583	-0.086095933 Hartree
6	C1 Ryd(3p)	0.002162276	0.842894275 Hartree
7	C1 Val(2p)	1.177792862	-0.082849319 Hartree
8	C1 Ryd(3p)	0.002117834	0.790078446 Hartree
9	C1 Val(2p)	1.230253421	-0.091492533 Hartree
10	C1 Ryd(3p)	0.000312943	0.829119697 Hartree
11	C1 Ryd(3d)	0.001747375	2.518525815 Hartree
12	C1 Ryd(3d)	0.000312002	2.079100688 Hartree
13	C1 Ryd(3d)	0.001589923	2.470094605 Hartree
14	C1 Ryd(3d)	0.000784450	2.431005148 Hartree
15	C1 Ryd(3d)	0.001403648	2.449575806 Hartree
16	C2 Cor(1S)	1.999306904	-11.194449766 Hartree
17	C2 Val(2S)	0.848866310	-0.140815825 Hartree
18	C2 Ryd(3S)	0.004756179	1.417053357 Hartree
19	C2 Ryd(4S)	0.000125170	4.077577727 Hartree
20	C2 Val(2p)	0.984687770	0.012286594 Hartree
21	C2 Ryd(3p)	0.005231654	1.048601176 Hartree
22	C2 Val(2p)	0.803320489	0.071587382 Hartree
23	C2 Ryd(3p)	0.018319439	1.078201756 Hartree
24	C2 Val(2p)	0.663357349	0.013923874 Hartree
25	C2 Ryd(3p)	0.002888199	0.847819484 Hartree
26	C2 Ryd(3d)	0.003593992	2.892983201 Hartree
27	C2 Ryd(3d)	0.000751724	2.218117661 Hartree
28	C2 Ryd(3d)	0.001893232	2.559133121 Hartree
29	C2 Ryd(3d)	0.002180752	2.795986192 Hartree
30	C2 Ryd(3d)	0.000783703	2.611124164 Hartree
31	C3 Cor(1S)	1.998969340	-11.082200021 Hartree
32	C3 Val(2S)	0.985826618	-0.191989944 Hartree
33	C3 Ryd(3S)	0.001274338	1.280246376 Hartree
34	C3 Ryd(4S)	0.000033583	4.500065982 Hartree
35	C3 Val(2p)	1.080260615	-0.044155840 Hartree
36	C3 Ryd(3p)	0.005108453	1.057610347 Hartree
37	C3 Val(2p)	1.184766653	-0.050147786 Hartree
38	C3 Ryd(3p)	0.004573134	1.302532051 Hartree
39	C3 Val(2p)	1.108111817	-0.091060930 Hartree
40	C3 Ryd(3p)	0.002056780	0.878631939 Hartree
41	C3 Ryd(3d)	0.001095115	2.749267492 Hartree
42	C3 Ryd(3d)	0.000431335	2.247594162 Hartree
43	C3 Ryd(3d)	0.000798831	2.187844069 Hartree
44	C3 Ryd(3d)	0.001606714	2.694125611 Hartree
45	C3 Ryd(3d)	0.000737483	2.541614660 Hartree
46	C4 Cor(1S)	1.999087755	-11.101274818 Hartree
47	C4 Val(2S)	0.957266611	-0.168877696 Hartree
48	C4 Ryd(3S)	0.001478488	1.360154073 Hartree
49	C4 Ryd(4S)	0.000021096	4.397718630 Hartree
50	C4 Val(2p)	1.053114850	-0.007634866 Hartree
51	C4 Ryd(3p)	0.006426743	1.073962542 Hartree
52	C4 Val(2p)	1.196171606	-0.062963340 Hartree
53	C4 Ryd(3p)	0.007576322	1.280901838 Hartree
54	C4 Val(2p)	0.860145731	-0.037973502 Hartree
55	C4 Ryd(3p)	0.000856857	0.848867100 Hartree
56	C4 Ryd(3d)	0.001148292	2.743549107 Hartree
57	C4 Ryd(3d)	0.001004832	2.264228303 Hartree
58	C4 Ryd(3d)	0.000760047	2.150706205 Hartree
59	C4 Ryd(3d)	0.001523542	2.735005287 Hartree
60	C4 Ryd(3d)	0.000814080	2.537227373 Hartree
61	C5 Cor(1S)	1.999000259	-11.088941294 Hartree
62	C5 Val(2S)	0.878469452	-0.118275554 Hartree
63	C5 Ryd(3S)	0.000400776	1.305760775 Hartree
64	C5 Ryd(4S)	0.000041484	4.493834535 Hartree
65	C5 Val(2p)	1.078609821	-0.031044968 Hartree
66	C5 Ryd(3p)	0.006841215	1.450398041 Hartree
67	C5 Val(2p)	1.098781286	-0.042207487 Hartree
68	C5 Ryd(3p)	0.006766825	1.331453221 Hartree
69	C5 Val(2p)	1.026248600	-0.062659960 Hartree
70	C5 Ryd(3p)	0.001402619	0.924899378 Hartree
71	C5 Ryd(3d)	0.001256472	2.822187742 Hartree
72	C5 Ryd(3d)	0.000605957	2.222581806 Hartree
73	C5 Ryd(3d)	0.000711223	2.250129428 Hartree
74	C5 Ryd(3d)	0.001347450	2.787063931 Hartree
75	C5 Ryd(3d)	0.000633389	2.629681936 Hartree
76	C6 Cor(1S)	1.999060038	-11.087930633 Hartree
77	C6 Val(2S)	0.948741320	-0.160378315 Hartree
78	C6 Ryd(3S)	0.000643453	1.522986056 Hartree
79	C6 Ryd(4S)	0.000017714	4.298053792 Hartree
80	C6 Val(2p)	1.075477232	-0.024845016 Hartree
81	C6 Ryd(3p)	0.005707695	1.015703377 Hartree
82	C6 Val(2p)	1.171064464	-0.043029208 Hartree
83	C6 Ryd(3p)	0.006369340	1.307190187 Hartree
84	C6 Val(2p)	0.978669911	-0.059602990 Hartree
85	C6 Ryd(3p)	0.001274970	0.850531497 Hartree
86	C6 Ryd(3d)	0.001323810	2.697373058 Hartree
87	C6 Ryd(3d)	0.000732772	2.236635996 Hartree
88	C6 Ryd(3d)	0.000578750	2.135854038 Hartree
89	C6 Ryd(3d)	0.001284414	2.745943586 Hartree
90	C6 Ryd(3d)	0.000717240	2.591574849 Hartree
91	C7 Cor(1S)	1.999084478	-11.086703815 Hartree
92	C7 Val(2S)	0.956661904	-0.170209004 Hartree
93	C7 Ryd(3S)	0.000720481	1.443954202 Hartree
94	C7 Ryd(4S)	0.000017790	4.355512502 Hartree
95	C7 Val(2p)	1.113976070	-0.030326671 Hartree
96	C7 Ryd(3p)	0.006615425	1.080540881 Hartree
97	C7 Val(2p)	1.139674486	-0.038145621 Hartree
98	C7 Ryd(3p)	0.006641613	1.171422864 Hartree
99	C7 Val(2p)	1.000578164	-0.061478573 Hartree
100	C7 Ryd(3p)	0.001511901	0.850968692 Hartree
101	C7 Ryd(3d)	0.001404219	2.691659721 Hartree
102	C7 Ryd(3d)	0.000691002	2.191664009 Hartree
103	C7 Ryd(3d)	0.000682184	2.170082808 Hartree
104	C7 Ryd(3d)	0.001212434	2.710489829 Hartree
105	C7 Ryd(3d)	0.000720748	2.572124215 Hartree
106	C8 Cor(1S)	1.999082588	-11.090248725 Hartree
107	C8 Val(2S)	0.960464876	-0.174436107 Hartree
108	C8 Ryd(3S)	0.000627865	1.451689295 Hartree
109	C8 Ryd(4S)	0.000015782	4.343876474 Hartree
110	C8 Val(2p)	1.191200067	-0.048416971 Hartree
111	C8 Ryd(3p)	0.006400313	1.340863548 Hartree
112	C8 Val(2p)	1.062628648	-0.021757466 Hartree
113	C8 Ryd(3p)	0.006431292	0.905524839 Hartree
114	C8 Val(2p)	0.979777933	-0.058221396 Hartree
115	C8 Ryd(3p)	0.001660829	0.843978304 Hartree
116	C8 Ryd(3d)	0.001237738	2.701525539 Hartree
117	C8 Ryd(3d)	0.000643469	2.103750147 Hartree
118	C8 Ryd(3d)	0.000713121	2.258268629 Hartree
119	C8 Ryd(3d)	0.001411198	2.685370492 Hartree
120	C8 Ryd(3d)	0.000738820	2.563409826 Hartree
121	C9 Cor(1S)	1.999090359	-11.087687668 Hartree
122	C9 Val(2S)	0.956590133	-0.170925906 Hartree
123	C9 Ryd(3S)	0.000742203	1.434949671 Hartree
124	C9 Ryd(4S)	0.000018607	4.363047041 Hartree
125	C9 Val(2p)	1.074940107	-0.022918596 Hartree
126	C9 Ryd(3p)	0.006624260	0.949596902 Hartree
127	C9 Val(2p)	1.178911767	-0.046926811 Hartree
128	C9 Ryd(3p)	0.006593591	1.305090926 Hartree
129	C9 Val(2p)	0.999923881	-0.061846995 Hartree
130	C9 Ryd(3p)	0.001538719	0.848362552 Hartree
131	C9 Ryd(3d)	0.001292191	2.697003803 Hartree
132	C9 Ryd(3d)	0.000737791	2.242667818 Hartree
133	C9 Ryd(3d)	0.000650732	2.127258113 Hartree
134	C9 Ryd(3d)	0.001326307	2.697450244 Hartree
135	C9 Ryd(3d)	0.000725152	2.566244074 Hartree
136	C10 Cor(1S)	1.999053059	-11.088165345 Hartree
137	C10 Val(2S)	0.946805071	-0.158106381 Hartree
138	C10 Ryd(3S)	0.000637159	1.516283059 Hartree
139	C10 Ryd(4S)	0.000018210	4.305762472 Hartree
140	C10 Val(2p)	1.117695688	-0.037466977 Hartree
141	C10 Ryd(3p)	0.005711769	1.157307241 Hartree
142	C10 Val(2p)	1.126381044	-0.028810192 Hartree
143	C10 Ryd(3p)	0.006106625	1.174194080 Hartree
144	C10 Val(2p)	0.984359489	-0.060614906 Hartree
145	C10 Ryd(3p)	0.001187602	0.866315733 Hartree
146	C10 Ryd(3d)	0.001419973	2.704554924 Hartree
147	C10 Ryd(3d)	0.000745992	2.193220269 Hartree
148	C10 Ryd(3d)	0.000612142	2.193920582 Hartree
149	C10 Ryd(3d)	0.001149931	2.748668065 Hartree
150	C10 Ryd(3d)	0.000686658	2.590118947 Hartree
151	H11 Val(1S)	0.768753189	0.182149423 Hartree
152	H11 Ryd(2S)	0.000713125	0.758345719 Hartree
153	H12 Val(1S)	0.765506989	0.188124103 Hartree
154	H12 Ryd(2S)	0.000482756	0.707921127 Hartree
155	H13 Val(1S)	0.765386409	0.188270336 Hartree
156	H13 Ryd(2S)	0.000453707	0.706315158 Hartree
157	H14 Val(1S)	0.764423309	0.189927894 Hartree
158	H14 Ryd(2S)	0.000482220	0.708619125 Hartree
159	H15 Val(1S)	0.765218074	0.185120517 Hartree
160	H15 Ryd(2S)	0.000604302	0.720754640 Hartree
161	H16 Val(1S)	0.747286227	0.199097500 Hartree
162	H16 Ryd(2S)	0.001604822	0.787551426 Hartree
163	H17 Val(1S)	0.780709877	0.169968539 Hartree
164	H17 Ryd(2S)	0.000725178	0.791013531 Hartree
165	O18 Cor(1S)	1.999785736	-20.266287957 Hartree
166	O18 Val(2S)	1.696679135	-1.118472688 Hartree
167	O18 Ryd(3S)	0.000275812	2.491515333 Hartree
168	O18 Ryd(4S)	0.000031399	3.494045284 Hartree
169	O18 Val(2p)	1.898001319	-0.421800118 Hartree
170	O18 Ryd(3p)	0.003222809	1.511220666 Hartree
171	O18 Val(2p)	1.608249840	-0.393334513 Hartree
172	O18 Ryd(3p)	0.000454471	1.628534260 Hartree
173	O18 Val(2p)	1.439850328	-0.282663168 Hartree
174	O18 Ryd(3p)	0.000337983	1.340243252 Hartree
175	O18 Ryd(3d)	0.004566066	2.414734966 Hartree
176	O18 Ryd(3d)	0.000545604	2.140120861 Hartree
177	O18 Ryd(3d)	0.005844919	2.250345337 Hartree
178	O18 Ryd(3d)	0.005439801	2.574654587 Hartree
179	O18 Ryd(3d)	0.001958498	2.315115881 Hartree
180	H19 Val(1S)	0.751565989	0.187221502 Hartree
181	H19 Ryd(2S)	0.001074169	0.812517437 Hartree
182	H20 Val(1S)	0.764828486	0.151728870 Hartree
183	H20 Ryd(2S)	0.000601502	0.819389936 Hartree
184	H21 Val(1S)	0.765521602	0.150976810 Hartree
185	H21 Ryd(2S)	0.000604381	0.818979874 Hartree

Natural Hybrid Orbitals

Display Range		- / 185
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(27.17%)p2.68(72.71%)d0.00(0.12%)	1.040745398	-0.103378363 Hartree
2	BD(1)C2(C1) 2s(34.52%)p1.89(65.35%)d0.00(0.13%)	0.989187766	-0.083897576 Hartree
3	BD(1)C1(H19) 1s(25.08%)p2.98(74.81%)d0.00(0.11%)	1.243177795	-0.149342564 Hartree
4	BD(1)H19(C1) 19s(100.00%)	0.751565482	0.187796193 Hartree
5	BD(1)C1(H20) 1s(23.87%)p3.18(76.01%)d0.00(0.12%)	1.220218319	-0.148316981 Hartree
6	BD(1)H20(C1) 20s(100.00%)	0.764828367	0.152001679 Hartree
7	BD(1)C1(H21) 1s(23.87%)p3.18(76.02%)d0.00(0.12%)	1.219606497	-0.148128869 Hartree
8	BD(1)H21(C1) 21s(100.00%)	0.765521484	0.151248438 Hartree
9	BD(1)C2(C3) 2s(34.75%)p1.87(65.12%)d0.00(0.13%)	0.978901344	-0.057719665 Hartree
10	BD(1)C3(C2) 3s(32.13%)p2.11(67.77%)d0.00(0.10%)	1.051686633	-0.095568710 Hartree
11	BD(1)C2(O18) 2s(30.63%)p2.26(69.18%)d0.01(0.19%)	0.683552359	0.129415589 Hartree
12	BD(1)O18(C2) 18s(42.94%)p1.32(56.61%)d0.01(0.45%)	1.323434676	-0.590126100 Hartree
13	BD(2)C2(O18) 2s(0.00%)p1.00(99.70%)d0.00(0.30%)	0.658432844	0.011194777 Hartree
14	BD(2)O18(C2) 18s(0.00%)p1.00(99.55%)d0.00(0.45%)	1.437988520	-0.281622899 Hartree
15	BD(1)C3(C4) 3s(37.71%)p1.65(62.21%)d0.00(0.08%)	0.993811490	-0.014007902 Hartree
16	BD(1)C4(C3) 4s(37.63%)p1.66(62.29%)d0.00(0.08%)	1.000467846	-0.021438474 Hartree
17	BD(2)C3(C4) 3s(0.03%)p99.99(99.87%)d2.97(0.10%)	1.105642802	-0.096146276 Hartree
18	BD(2)C4(C3) 4s(0.03%)p99.99(99.81%)d5.46(0.16%)	0.849542897	-0.037965399 Hartree
19	BD(1)C3(H17) 3s(30.10%)p2.32(69.80%)d0.00(0.10%)	1.214763317	-0.145305975 Hartree
20	BD(1)H17(C3) 17s(100.00%)	0.780708017	0.170977221 Hartree
21	BD(1)C4(C5) 4s(33.96%)p1.94(65.93%)d0.00(0.10%)	0.978456041	-0.036964534 Hartree
22	BD(1)C5(C4) 5s(32.08%)p2.11(67.82%)d0.00(0.10%)	1.019125681	-0.068715534 Hartree
23	BD(1)C4(H16) 4s(28.38%)p2.52(71.51%)d0.00(0.11%)	1.244662585	-0.154055123 Hartree
24	BD(1)H16(C4) 16s(100.00%)	0.747277647	0.201318712 Hartree
25	BD(1)C5(C6) 5s(33.78%)p1.96(66.13%)d0.00(0.08%)	1.020954712	-0.052913883 Hartree
26	BD(1)C6(C5) 6s(34.82%)p1.87(65.09%)d0.00(0.09%)	0.974333563	-0.014949732 Hartree
27	BD(2)C5(C6) 5s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.024778358	-0.064914878 Hartree
28	BD(2)C6(C5) 6s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.977198998	-0.062209842 Hartree
29	BD(1)C5(C10) 5s(34.06%)p1.93(65.86%)d0.00(0.08%)	1.020852381	-0.053660448 Hartree
30	BD(1)C10(C5) 10s(34.67%)p1.88(65.24%)d0.00(0.09%)	0.976611095	-0.013482909 Hartree
31	BD(1)C6(C7) 6s(35.63%)p1.80(64.28%)d0.00(0.09%)	1.001171995	-0.034521053 Hartree
32	BD(1)C7(C6) 7s(35.11%)p1.85(64.80%)d0.00(0.09%)	0.992778426	-0.026921683 Hartree
33	BD(1)C6(H15) 6s(29.50%)p2.39(70.40%)d0.00(0.10%)	1.228281430	-0.149391303 Hartree
34	BD(1)H15(C6) 15s(100.00%)	0.765216670	0.185983647 Hartree
35	BD(1)C7(C8) 7s(35.07%)p1.85(64.84%)d0.00(0.09%)	0.998562924	-0.033242161 Hartree
36	BD(1)C8(C7) 8s(35.09%)p1.85(64.82%)d0.00(0.09%)	0.997258689	-0.031931168 Hartree
37	BD(2)C7(C8) 7s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.998529409	-0.065512279 Hartree
38	BD(2)C8(C7) 8s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.979571459	-0.062685335 Hartree
39	BD(1)C7(H14) 7s(29.77%)p2.36(70.12%)d0.00(0.10%)	1.229652844	-0.147616627 Hartree
40	BD(1)H14(C7) 14s(100.00%)	0.764422343	0.190651532 Hartree
41	BD(1)C8(C9) 8s(34.99%)p1.86(64.92%)d0.00(0.09%)	0.996900575	-0.032506630 Hartree
42	BD(1)C9(C8) 9s(35.06%)p1.85(64.85%)d0.00(0.09%)	0.998997966	-0.034782985 Hartree
43	BD(1)C8(H13) 8s(29.86%)p2.35(70.03%)d0.00(0.10%)	1.228950605	-0.148980711 Hartree
44	BD(1)H13(C8) 13s(100.00%)	0.765385505	0.188970067 Hartree
45	BD(1)C9(C10) 9s(35.20%)p1.84(64.71%)d0.00(0.09%)	0.992246350	-0.026982122 Hartree
46	BD(1)C10(C9) 10s(35.70%)p1.80(64.22%)d0.00(0.09%)	1.001798377	-0.033748066 Hartree
47	BD(2)C9(C10) 9s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.999115095	-0.066297487 Hartree
48	BD(2)C10(C9) 10s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.978972092	-0.063222495 Hartree
49	BD(1)C9(H12) 9s(29.69%)p2.36(70.21%)d0.00(0.10%)	1.228586992	-0.147615161 Hartree
50	BD(1)H12(C9) 12s(100.00%)	0.765506034	0.188843443 Hartree
51	BD(1)C10(H11) 10s(29.58%)p2.38(70.32%)d0.00(0.10%)	1.224824353	-0.148416068 Hartree
52	BD(1)H11(C10) 11s(100.00%)	0.768752107	0.182915362 Hartree
53	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999378887	-11.092098486 Hartree
54	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999308973	-11.194556894 Hartree
55	CR(1)C3 s(100.00%)p0.00(0.00%)	1.998973750	-11.082762548 Hartree
56	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999091815	-11.101658738 Hartree
57	CR(1)C5 s(100.00%)p0.00(0.00%)	1.998998962	-11.089392394 Hartree
58	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999063851	-11.088390825 Hartree
59	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999087316	-11.087178692 Hartree
60	CR(1)C8 s(100.00%)p0.00(0.00%)	1.999085319	-11.090734316 Hartree
61	CR(1)C9 s(100.00%)p0.00(0.00%)	1.999093158	-11.088157344 Hartree
62	CR(1)C10 s(100.00%)p0.00(0.00%)	1.999056601	-11.088628461 Hartree
63	CR(1)O18 s(100.00%)p0.00(0.00%)	1.999784022	-20.267718862 Hartree
64	LP(1)O18 s(56.99%)p0.75(42.94%)d0.00(0.07%)	1.978994152	-0.921121987 Hartree
65	LP(2)O18 s(0.01%)p99.99(99.75%)d16.04(0.23%)	1.920880803	-0.427436481 Hartree
66	RY*(1)C1 s(0.02%)p99.99(96.93%)d99.99(3.05%)	0.002653337	0.967828322 Hartree
67	RY*(2)C1 s(26.66%)p2.64(70.52%)d0.11(2.82%)	0.000545880	0.999164137 Hartree
68	RY*(3)C1 s(0.00%)p1.00(60.59%)d0.65(39.41%)	0.000336602	1.500934287 Hartree
69	RY*(4)C1 s(32.79%)p0.64(21.14%)d1.41(46.08%)	0.000114085	1.775447086 Hartree
70	RY*(5)C1 s(99.19%)p0.00(0.28%)d0.01(0.53%)	0.000004750	4.627814233 Hartree
71	RY*(6)C1 s(9.65%)p0.59(5.70%)d8.77(84.65%)	0.000009231	2.315784136 Hartree
72	RY*(7)C1 s(0.47%)p6.14(2.85%)d99.99(96.68%)	0.000005576	2.082871834 Hartree
73	RY*(8)C1 s(0.12%)p99.99(32.68%)d99.99(67.20%)	0.000010174	1.868566163 Hartree
74	RY*(9)C1 s(30.91%)p0.19(5.80%)d2.05(63.28%)	0.000005111	2.067104317 Hartree
75	RY*(10)C1 s(0.20%)p19.52(3.97%)d99.99(95.83%)	0.000004198	2.335093782 Hartree
76	RY*(1)C2 s(14.21%)p6.04(85.77%)d0.00(0.03%)	0.018378460	1.007244969 Hartree
77	RY*(2)C2 s(0.24%)p99.99(74.99%)d99.99(24.77%)	0.005436884	1.520185776 Hartree
78	RY*(3)C2 s(3.04%)p7.91(24.03%)d24.01(72.93%)	0.002642133	2.481310538 Hartree
79	RY*(4)C2 s(0.02%)p99.99(50.52%)d99.99(49.46%)	0.002352381	1.660310669 Hartree
80	RY*(5)C2 s(56.55%)p0.19(10.54%)d0.58(32.91%)	0.000760355	1.901264350 Hartree
81	RY*(6)C2 s(0.11%)p99.99(20.05%)d99.99(79.85%)	0.000732918	1.965935757 Hartree
82	RY*(7)C2 s(28.71%)p0.15(4.40%)d2.33(66.89%)	0.000255729	2.147685181 Hartree
83	RY*(8)C2 s(96.56%)p0.01(0.70%)d0.03(2.75%)	0.000093624	4.250433269 Hartree
84	RY*(9)C2 s(0.58%)p48.02(27.82%)d99.99(71.60%)	0.000015296	1.961851566 Hartree
85	RY*(10)C2 s(0.09%)p20.27(1.85%)d99.99(98.06%)	0.000011802	2.608471792 Hartree
86	RY*(1)C3 s(2.98%)p31.46(93.62%)d1.14(3.40%)	0.004991199	1.372603509 Hartree
87	RY*(2)C3 s(0.11%)p99.99(98.61%)d11.41(1.28%)	0.003767915	1.082796999 Hartree
88	RY*(3)C3 s(0.59%)p99.99(95.19%)d7.10(4.22%)	0.001029957	0.907803586 Hartree
89	RY*(4)C3 s(95.11%)p0.03(3.08%)d0.02(1.81%)	0.000662309	1.281891818 Hartree
90	RY*(5)C3 s(5.91%)p0.52(3.10%)d15.39(90.99%)	0.000130459	2.660516905 Hartree
91	RY*(6)C3 s(2.99%)p0.81(2.42%)d31.58(94.58%)	0.000112875	2.364989633 Hartree
92	RY*(7)C3 s(1.03%)p2.50(2.58%)d93.56(96.39%)	0.000054748	2.619669897 Hartree
93	RY*(8)C3 s(0.10%)p10.38(1.01%)d99.99(98.90%)	0.000006585	2.169871917 Hartree
94	RY*(9)C3 s(90.96%)p0.01(0.53%)d0.09(8.50%)	0.000005486	4.411121663 Hartree
95	RY*(10)C3 s(0.24%)p0.93(0.23%)d99.99(99.53%)	0.000011284	2.542503653 Hartree
96	RY*(1)C4 s(0.91%)p99.99(96.41%)d2.97(2.69%)	0.007768059	1.375581372 Hartree
97	RY*(2)C4 s(0.93%)p99.99(97.92%)d1.23(1.14%)	0.005590493	1.052323913 Hartree
98	RY*(3)C4 s(0.09%)p99.99(42.36%)d99.99(57.56%)	0.001112643	1.680261174 Hartree
99	RY*(4)C4 s(85.70%)p0.06(5.06%)d0.11(9.24%)	0.000473988	1.457323766 Hartree
100	RY*(5)C4 s(5.72%)p5.15(29.47%)d11.32(64.81%)	0.000130698	1.987319601 Hartree
101	RY*(6)C4 s(16.88%)p1.12(18.95%)d3.80(64.17%)	0.000043174	2.504784397 Hartree
102	RY*(7)C4 s(27.49%)p0.32(8.89%)d2.31(63.63%)	0.000029901	2.671666584 Hartree
103	RY*(8)C4 s(2.04%)p0.13(0.27%)d47.82(97.68%)	0.000010425	2.184318957 Hartree
104	RY*(9)C4 s(58.17%)p0.02(1.03%)d0.70(40.80%)	0.000007536	3.882385371 Hartree
105	RY*(10)C4 s(2.07%)p0.04(0.09%)d47.19(97.84%)	0.000008752	2.569713372 Hartree
106	RY*(1)C5 s(0.86%)p99.99(96.42%)d3.18(2.72%)	0.007335954	1.457336688 Hartree
107	RY*(2)C5 s(1.16%)p82.39(95.90%)d2.53(2.94%)	0.006243409	1.436859031 Hartree
108	RY*(3)C5 s(0.40%)p99.99(81.40%)d45.61(18.20%)	0.001093299	1.180959668 Hartree
109	RY*(4)C5 s(0.06%)p81.03(4.96%)d99.99(94.98%)	0.000857747	2.157482502 Hartree
110	RY*(5)C5 s(21.59%)p0.54(11.70%)d3.09(66.71%)	0.000349828	1.957754579 Hartree
111	RY*(6)C5 s(67.80%)p0.07(4.41%)d0.41(27.79%)	0.000267415	1.683227895 Hartree
112	RY*(7)C5 s(7.59%)p0.29(2.17%)d11.89(90.24%)	0.000151156	2.603592047 Hartree
113	RY*(8)C5 s(3.12%)p0.89(2.78%)d30.16(94.10%)	0.000069829	2.720605341 Hartree
114	RY*(9)C5 s(93.76%)p0.00(0.43%)d0.06(5.81%)	0.000026831	4.332011893 Hartree
115	RY*(10)C5 s(3.73%)p0.02(0.06%)d25.81(96.21%)	0.000011267	2.674629023 Hartree
116	RY*(1)C6 s(0.22%)p99.99(96.08%)d16.57(3.69%)	0.006240444	1.474486857 Hartree
117	RY*(2)C6 s(0.22%)p99.99(98.83%)d4.33(0.95%)	0.003433698	0.947453467 Hartree
118	RY*(3)C6 s(0.05%)p99.99(22.84%)d99.99(77.10%)	0.000934249	1.920400346 Hartree
119	RY*(4)C6 s(0.01%)p99.99(73.59%)d99.99(26.39%)	0.000642831	1.197194562 Hartree
120	RY*(5)C6 s(91.67%)p0.00(0.42%)d0.09(7.91%)	0.000215949	1.487932781 Hartree
121	RY*(6)C6 s(2.35%)p0.47(1.10%)d41.04(96.55%)	0.000097377	2.686313125 Hartree
122	RY*(7)C6 s(99.80%)p0.00(0.06%)d0.00(0.15%)	0.000010779	4.372894111 Hartree
123	RY*(8)C6 s(0.04%)p99.03(3.50%)d99.99(96.46%)	0.000007537	2.079145567 Hartree
124	RY*(9)C6 s(4.63%)p0.82(3.80%)d19.77(91.57%)	0.000016814	2.581938392 Hartree
125	RY*(10)C6 s(1.06%)p0.06(0.07%)d93.13(98.87%)	0.000013610	2.627763820 Hartree
126	RY*(1)C7 s(0.72%)p99.99(95.16%)d5.76(4.12%)	0.006149057	1.468122076 Hartree
127	RY*(2)C7 s(0.19%)p99.99(99.46%)d1.81(0.35%)	0.003668386	0.885388751 Hartree
128	RY*(3)C7 s(0.00%)p1.00(0.02%)d99.99(99.98%)	0.000813769	2.240970010 Hartree
129	RY*(4)C7 s(0.04%)p99.99(94.46%)d99.99(5.50%)	0.000577329	0.894126591 Hartree
130	RY*(5)C7 s(94.26%)p0.00(0.37%)d0.06(5.37%)	0.000230523	1.431840239 Hartree
131	RY*(6)C7 s(0.40%)p1.19(0.48%)d99.99(99.12%)	0.000113980	2.704957011 Hartree
132	RY*(7)C7 s(99.83%)p0.00(0.10%)d0.00(0.07%)	0.000010043	4.398346143 Hartree
133	RY*(8)C7 s(0.55%)p0.02(0.01%)d99.99(99.44%)	0.000012197	2.608823284 Hartree
134	RY*(9)C7 s(3.99%)p1.18(4.69%)d22.90(91.32%)	0.000006348	2.535907192 Hartree
135	RY*(10)C7 s(0.07%)p81.23(5.56%)d99.99(94.37%)	0.000000349	2.043546185 Hartree
136	RY*(1)C8 s(0.94%)p99.99(94.73%)d4.58(4.32%)	0.006007894	1.466521827 Hartree
137	RY*(2)C8 s(0.00%)p1.00(99.67%)d0.00(0.33%)	0.003422579	0.879663076 Hartree
138	RY*(3)C8 s(0.00%)p1.00(2.96%)d32.75(97.03%)	0.000841667	2.194217251 Hartree
139	RY*(4)C8 s(0.01%)p1.00(91.98%)d0.09(8.01%)	0.000675887	0.931102571 Hartree
140	RY*(5)C8 s(92.89%)p0.00(0.23%)d0.07(6.88%)	0.000174563	1.494359656 Hartree
141	RY*(6)C8 s(0.05%)p8.89(0.43%)d99.99(99.52%)	0.000117201	2.703678718 Hartree
142	RY*(7)C8 s(1.25%)p0.01(0.01%)d78.98(98.74%)	0.000012713	2.607932787 Hartree
143	RY*(8)C8 s(99.89%)p0.00(0.10%)d0.00(0.01%)	0.000008736	4.338879997 Hartree
144	RY*(9)C8 s(5.02%)p1.00(5.04%)d17.93(89.95%)	0.000006611	2.516384399 Hartree
145	RY*(10)C8 s(0.01%)p1.00(5.13%)d18.48(94.86%)	0.000000039	2.039274306 Hartree
146	RY*(1)C9 s(0.80%)p99.99(95.12%)d5.11(4.08%)	0.006210893	1.465909540 Hartree
147	RY*(2)C9 s(0.22%)p99.99(99.42%)d1.63(0.36%)	0.003660179	0.888279225 Hartree
148	RY*(3)C9 s(0.09%)p8.75(0.82%)d99.99(99.08%)	0.000837806	2.229522302 Hartree
149	RY*(4)C9 s(0.41%)p99.99(93.04%)d15.84(6.55%)	0.000562576	0.910327701 Hartree
150	RY*(5)C9 s(93.90%)p0.01(0.82%)d0.06(5.28%)	0.000248113	1.407829697 Hartree
151	RY*(6)C9 s(0.70%)p0.71(0.50%)d99.99(98.81%)	0.000115737	2.699102875 Hartree
152	RY*(7)C9 s(99.83%)p0.00(0.10%)d0.00(0.08%)	0.000010412	4.414432351 Hartree
153	RY*(8)C9 s(0.66%)p0.06(0.04%)d99.99(99.31%)	0.000012191	2.607410417 Hartree
154	RY*(9)C9 s(3.42%)p1.37(4.69%)d26.89(91.89%)	0.000007436	2.542556609 Hartree
155	RY*(10)C9 s(0.02%)p99.99(5.76%)d99.99(94.22%)	0.000000895	2.039829548 Hartree
156	RY*(1)C10 s(0.18%)p99.99(95.91%)d21.79(3.91%)	0.005859355	1.470908361 Hartree
157	RY*(2)C10 s(0.32%)p99.99(98.94%)d2.36(0.75%)	0.003598998	0.967473264 Hartree
158	RY*(3)C10 s(0.05%)p99.99(17.72%)d99.99(82.24%)	0.000860434	1.993659976 Hartree
159	RY*(4)C10 s(0.15%)p99.99(78.19%)d99.99(21.66%)	0.000606353	1.132740240 Hartree
160	RY*(5)C10 s(91.61%)p0.01(0.49%)d0.09(7.90%)	0.000230107	1.490817066 Hartree
161	RY*(6)C10 s(2.14%)p0.39(0.83%)d45.35(97.03%)	0.000092767	2.700608869 Hartree
162	RY*(7)C10 s(5.64%)p0.64(3.61%)d16.09(90.75%)	0.000032607	2.476000856 Hartree
163	RY*(8)C10 s(0.01%)p1.00(3.95%)d24.30(96.04%)	0.000007061	2.095594324 Hartree
164	RY*(9)C10 s(97.06%)p0.00(0.04%)d0.03(2.91%)	0.000010957	4.396369135 Hartree
165	RY*(10)C10 s(2.91%)p0.22(0.63%)d33.18(96.46%)	0.000009254	2.700507480 Hartree
166	RY*(1)H11 s(100.00%)	0.000714207	0.757579780 Hartree
167	RY*(1)H12 s(100.00%)	0.000483711	0.707201787 Hartree
168	RY*(1)H13 s(100.00%)	0.000454611	0.705615428 Hartree
169	RY*(1)H14 s(100.00%)	0.000483185	0.707895486 Hartree
170	RY*(1)H15 s(100.00%)	0.000605707	0.719891509 Hartree
171	RY*(1)H16 s(100.00%)	0.001613402	0.785330214 Hartree
172	RY*(1)H17 s(100.00%)	0.000727037	0.790004849 Hartree
173	RY*(1)O18 s(0.69%)p99.99(97.54%)d2.58(1.78%)	0.003377874	1.592527745 Hartree
174	RY*(2)O18 s(0.05%)p99.99(96.52%)d65.47(3.43%)	0.000331513	1.338167896 Hartree
175	RY*(3)O18 s(49.07%)p0.10(4.76%)d0.94(46.17%)	0.000278237	2.529827733 Hartree
176	RY*(4)O18 s(20.54%)p2.55(52.31%)d1.32(27.15%)	0.000092336	1.537449229 Hartree
177	RY*(5)O18 s(6.18%)p2.69(16.61%)d12.50(77.21%)	0.000049999	2.079406535 Hartree
178	RY*(6)O18 s(92.97%)p0.00(0.10%)d0.07(6.93%)	0.000008194	2.867085904 Hartree
179	RY*(7)O18 s(27.47%)p1.07(29.41%)d1.57(43.12%)	0.000017166	3.748525110 Hartree
180	RY*(8)O18 s(0.47%)p1.78(0.84%)d99.99(98.69%)	0.000000352	2.186765713 Hartree
181	RY*(9)O18 s(0.01%)p1.00(3.00%)d32.33(96.99%)	0.000005700	2.111967730 Hartree
182	RY*(10)O18 s(2.61%)p0.02(0.06%)d37.35(97.33%)	0.000000177	2.174274717 Hartree
183	RY*(1)H19 s(100.00%)	0.001074675	0.811942746 Hartree
184	RY*(1)H20 s(100.00%)	0.000601621	0.819117127 Hartree
185	RY*(1)H21 s(100.00%)	0.000604500	0.818708246 Hartree

Natural Bond Orbitals

Display Range		- / 185
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	1205, 1206	1.991297681	-0.843290847 Hartree
2	BD(1)C1-H19	1207, 1208	1.991368721	-0.684886763 Hartree
3	BD(1)C1-H20	1209, 1210	1.980540182	-0.687926869 Hartree
4	BD(1)C1-H21	1211, 1212	1.980614471	-0.688109861 Hartree
5	BD(1)C2-C3	1213, 1214	1.983937704	-0.868030028 Hartree
6	BD(1)C2-O18	1215, 1216	1.996613996	-1.344760714 Hartree
7	BD(2)C2-O18	1217, 1218	1.983387056	-0.492470123 Hartree
8	BD(1)C3-C4	1219, 1220	1.982630591	-0.969154886 Hartree
9	BD(2)C3-C4	1221, 1222	1.885977131	-0.361207816 Hartree
10	BD(1)C3-H17	1223, 1224	1.982652095	-0.710243861 Hartree
11	BD(1)C4-C5	1225, 1226	1.978733211	-0.878338452 Hartree
12	BD(1)C4-H16	1227, 1228	1.978291512	-0.697393156 Hartree
13	BD(1)C5-C6	1229, 1230	1.976160591	-0.911844159 Hartree
14	BD(2)C5-C6	1231, 1232	1.639283825	-0.303113844 Hartree
15	BD(1)C5-C10	1233, 1234	1.975304429	-0.912049469 Hartree
16	BD(1)C6-C7	1235, 1236	1.981321142	-0.922645826 Hartree
17	BD(1)C6-H15	1237, 1238	1.983808380	-0.706186149 Hartree
18	BD(1)C7-C8	1239, 1240	1.981829356	-0.920207070 Hartree
19	BD(2)C7-C8	1241, 1242	1.655680844	-0.307306255 Hartree
20	BD(1)C7-H14	1243, 1244	1.984341736	-0.705980656 Hartree
21	BD(1)C8-C9	1245, 1246	1.981828450	-0.919137356 Hartree
22	BD(1)C8-H13	1247, 1248	1.984709427	-0.708679900 Hartree
23	BD(1)C9-C10	1249, 1250	1.981294250	-0.923897971 Hartree
24	BD(2)C9-C10	1251, 1252	1.671561468	-0.311615726 Hartree
25	BD(1)C9-H12	1253, 1254	1.984372677	-0.706424905 Hartree
26	BD(1)C10-H11	1255, 1256	1.983577694	-0.708591662 Hartree
27	CR(1)C1	1257	1.999378887	-11.092098486 Hartree
28	CR(1)C2	1258	1.999308973	-11.194556894 Hartree
29	CR(1)C3	1259	1.998973750	-11.082762548 Hartree
30	CR(1)C4	1260	1.999091815	-11.101658738 Hartree
31	CR(1)C5	1261	1.998998962	-11.089392394 Hartree
32	CR(1)C6	1262	1.999063851	-11.088390825 Hartree
33	CR(1)C7	1263	1.999087316	-11.087178692 Hartree
34	CR(1)C8	1264	1.999085319	-11.090734316 Hartree
35	CR(1)C9	1265	1.999093158	-11.088157344 Hartree
36	CR(1)C10	1266	1.999056601	-11.088628461 Hartree
37	CR(1)O18	1267	1.999784022	-20.267718862 Hartree
38	LP(1)O18	1268	1.978994152	-0.921121987 Hartree
39	LP(2)O18	1269	1.920880803	-0.427436481 Hartree
40	RY*(1)C1	1270	0.002653337	0.967828322 Hartree
41	RY*(2)C1	1271	0.000545880	0.999164137 Hartree
42	RY*(3)C1	1272	0.000336602	1.500934287 Hartree
43	RY*(4)C1	1273	0.000114085	1.775447086 Hartree
44	RY*(5)C1	1274	0.000004750	4.627814233 Hartree
45	RY*(6)C1	1275	0.000009231	2.315784136 Hartree
46	RY*(7)C1	1276	0.000005576	2.082871834 Hartree
47	RY*(8)C1	1277	0.000010174	1.868566163 Hartree
48	RY*(9)C1	1278	0.000005111	2.067104317 Hartree
49	RY*(10)C1	1279	0.000004198	2.335093782 Hartree
50	RY*(1)C2	1280	0.018378460	1.007244969 Hartree
51	RY*(2)C2	1281	0.005436884	1.520185776 Hartree
52	RY*(3)C2	1282	0.002642133	2.481310538 Hartree
53	RY*(4)C2	1283	0.002352381	1.660310669 Hartree
54	RY*(5)C2	1284	0.000760355	1.901264350 Hartree
55	RY*(6)C2	1285	0.000732918	1.965935757 Hartree
56	RY*(7)C2	1286	0.000255729	2.147685181 Hartree
57	RY*(8)C2	1287	0.000093624	4.250433269 Hartree
58	RY*(9)C2	1288	0.000015296	1.961851566 Hartree
59	RY*(10)C2	1289	0.000011802	2.608471792 Hartree
60	RY*(1)C3	1290	0.004991199	1.372603509 Hartree
61	RY*(2)C3	1291	0.003767915	1.082796999 Hartree
62	RY*(3)C3	1292	0.001029957	0.907803586 Hartree
63	RY*(4)C3	1293	0.000662309	1.281891818 Hartree
64	RY*(5)C3	1294	0.000130459	2.660516905 Hartree
65	RY*(6)C3	1295	0.000112875	2.364989633 Hartree
66	RY*(7)C3	1296	0.000054748	2.619669897 Hartree
67	RY*(8)C3	1297	0.000006585	2.169871917 Hartree
68	RY*(9)C3	1298	0.000005486	4.411121663 Hartree
69	RY*(10)C3	1299	0.000011284	2.542503653 Hartree
70	RY*(1)C4	1300	0.007768059	1.375581372 Hartree
71	RY*(2)C4	1301	0.005590493	1.052323913 Hartree
72	RY*(3)C4	1302	0.001112643	1.680261174 Hartree
73	RY*(4)C4	1303	0.000473988	1.457323766 Hartree
74	RY*(5)C4	1304	0.000130698	1.987319601 Hartree
75	RY*(6)C4	1305	0.000043174	2.504784397 Hartree
76	RY*(7)C4	1306	0.000029901	2.671666584 Hartree
77	RY*(8)C4	1307	0.000010425	2.184318957 Hartree
78	RY*(9)C4	1308	0.000007536	3.882385371 Hartree
79	RY*(10)C4	1309	0.000008752	2.569713372 Hartree
80	RY*(1)C5	1310	0.007335954	1.457336688 Hartree
81	RY*(2)C5	1311	0.006243409	1.436859031 Hartree
82	RY*(3)C5	1312	0.001093299	1.180959668 Hartree
83	RY*(4)C5	1313	0.000857747	2.157482502 Hartree
84	RY*(5)C5	1314	0.000349828	1.957754579 Hartree
85	RY*(6)C5	1315	0.000267415	1.683227895 Hartree
86	RY*(7)C5	1316	0.000151156	2.603592047 Hartree
87	RY*(8)C5	1317	0.000069829	2.720605341 Hartree
88	RY*(9)C5	1318	0.000026831	4.332011893 Hartree
89	RY*(10)C5	1319	0.000011267	2.674629023 Hartree
90	RY*(1)C6	1320	0.006240444	1.474486857 Hartree
91	RY*(2)C6	1321	0.003433698	0.947453467 Hartree
92	RY*(3)C6	1322	0.000934249	1.920400346 Hartree
93	RY*(4)C6	1323	0.000642831	1.197194562 Hartree
94	RY*(5)C6	1324	0.000215949	1.487932781 Hartree
95	RY*(6)C6	1325	0.000097377	2.686313125 Hartree
96	RY*(7)C6	1326	0.000010779	4.372894111 Hartree
97	RY*(8)C6	1327	0.000007537	2.079145567 Hartree
98	RY*(9)C6	1328	0.000016814	2.581938392 Hartree
99	RY*(10)C6	1329	0.000013610	2.627763820 Hartree
100	RY*(1)C7	1330	0.006149057	1.468122076 Hartree
101	RY*(2)C7	1331	0.003668386	0.885388751 Hartree
102	RY*(3)C7	1332	0.000813769	2.240970010 Hartree
103	RY*(4)C7	1333	0.000577329	0.894126591 Hartree
104	RY*(5)C7	1334	0.000230523	1.431840239 Hartree
105	RY*(6)C7	1335	0.000113980	2.704957011 Hartree
106	RY*(7)C7	1336	0.000010043	4.398346143 Hartree
107	RY*(8)C7	1337	0.000012197	2.608823284 Hartree
108	RY*(9)C7	1338	0.000006348	2.535907192 Hartree
109	RY*(10)C7	1339	0.000000349	2.043546185 Hartree
110	RY*(1)C8	1340	0.006007894	1.466521827 Hartree
111	RY*(2)C8	1341	0.003422579	0.879663076 Hartree
112	RY*(3)C8	1342	0.000841667	2.194217251 Hartree
113	RY*(4)C8	1343	0.000675887	0.931102571 Hartree
114	RY*(5)C8	1344	0.000174563	1.494359656 Hartree
115	RY*(6)C8	1345	0.000117201	2.703678718 Hartree
116	RY*(7)C8	1346	0.000012713	2.607932787 Hartree
117	RY*(8)C8	1347	0.000008736	4.338879997 Hartree
118	RY*(9)C8	1348	0.000006611	2.516384399 Hartree
119	RY*(10)C8	1349	0.000000039	2.039274306 Hartree
120	RY*(1)C9	1350	0.006210893	1.465909540 Hartree
121	RY*(2)C9	1351	0.003660179	0.888279225 Hartree
122	RY*(3)C9	1352	0.000837806	2.229522302 Hartree
123	RY*(4)C9	1353	0.000562576	0.910327701 Hartree
124	RY*(5)C9	1354	0.000248113	1.407829697 Hartree
125	RY*(6)C9	1355	0.000115737	2.699102875 Hartree
126	RY*(7)C9	1356	0.000010412	4.414432351 Hartree
127	RY*(8)C9	1357	0.000012191	2.607410417 Hartree
128	RY*(9)C9	1358	0.000007436	2.542556609 Hartree
129	RY*(10)C9	1359	0.000000895	2.039829548 Hartree
130	RY*(1)C10	1360	0.005859355	1.470908361 Hartree
131	RY*(2)C10	1361	0.003598998	0.967473264 Hartree
132	RY*(3)C10	1362	0.000860434	1.993659976 Hartree
133	RY*(4)C10	1363	0.000606353	1.132740240 Hartree
134	RY*(5)C10	1364	0.000230107	1.490817066 Hartree
135	RY*(6)C10	1365	0.000092767	2.700608869 Hartree
136	RY*(7)C10	1366	0.000032607	2.476000856 Hartree
137	RY*(8)C10	1367	0.000007061	2.095594324 Hartree
138	RY*(9)C10	1368	0.000010957	4.396369135 Hartree
139	RY*(10)C10	1369	0.000009254	2.700507480 Hartree
140	RY*(1)H11	1370	0.000714207	0.757579780 Hartree
141	RY*(1)H12	1371	0.000483711	0.707201787 Hartree
142	RY*(1)H13	1372	0.000454611	0.705615428 Hartree
143	RY*(1)H14	1373	0.000483185	0.707895486 Hartree
144	RY*(1)H15	1374	0.000605707	0.719891509 Hartree
145	RY*(1)H16	1375	0.001613402	0.785330214 Hartree
146	RY*(1)H17	1376	0.000727037	0.790004849 Hartree
147	RY*(1)O18	1377	0.003377874	1.592527745 Hartree
148	RY*(2)O18	1378	0.000331513	1.338167896 Hartree
149	RY*(3)O18	1379	0.000278237	2.529827733 Hartree
150	RY*(4)O18	1380	0.000092336	1.537449229 Hartree
151	RY*(5)O18	1381	0.000049999	2.079406535 Hartree
152	RY*(6)O18	1382	0.000008194	2.867085904 Hartree
153	RY*(7)O18	1383	0.000017166	3.748525110 Hartree
154	RY*(8)O18	1384	0.000000352	2.186765713 Hartree
155	RY*(9)O18	1385	0.000005700	2.111967730 Hartree
156	RY*(10)O18	1386	0.000000177	2.174274717 Hartree
157	RY*(1)H19	1387	0.001074675	0.811942746 Hartree
158	RY*(1)H20	1388	0.000601621	0.819117127 Hartree
159	RY*(1)H21	1389	0.000604500	0.818708246 Hartree
160	BD*(1)C1-C2		0.038635483	0.656014908 Hartree
161	BD*(1)C1-H19		0.003374556	0.723340392 Hartree
162	BD*(1)C1-H20		0.004506504	0.691611567 Hartree
163	BD*(1)C1-H21		0.004513511	0.691229431 Hartree
164	BD*(1)C2-C3		0.046650272	0.714741653 Hartree
165	BD*(1)C2-O18		0.010373039	0.884050204 Hartree
166	BD*(2)C2-O18		0.113034308	0.222042001 Hartree
167	BD*(1)C3-C4		0.011648744	0.933708509 Hartree
168	BD*(2)C3-C4		0.069208567	0.227096140 Hartree
169	BD*(1)C3-H17		0.012819238	0.735915107 Hartree
170	BD*(1)C4-C5		0.018848510	0.772658384 Hartree
171	BD*(1)C4-H16		0.013648719	0.744656744 Hartree
172	BD*(1)C5-C6		0.019127684	0.843980544 Hartree
173	BD*(2)C5-C6		0.362693531	0.175989124 Hartree
174	BD*(1)C5-C10		0.022159046	0.844906112 Hartree
175	BD*(1)C6-C7		0.012629279	0.861203089 Hartree
176	BD*(1)C6-H15		0.009689719	0.742778493 Hartree
177	BD*(1)C7-C8		0.013992255	0.855033741 Hartree
178	BD*(2)C7-C8		0.322420024	0.179108641 Hartree
179	BD*(1)C7-H14		0.009733451	0.749015561 Hartree
180	BD*(1)C8-C9		0.014070090	0.851847741 Hartree
181	BD*(1)C8-H13		0.009626682	0.748669256 Hartree
182	BD*(1)C9-C10		0.012750476	0.863167783 Hartree
183	BD*(2)C9-C10		0.306525719	0.182095744 Hartree
184	BD*(1)C9-H12		0.009720349	0.747653188 Hartree
185	BD*(1)C10-H11		0.009998766	0.743090955 Hartree

Quote

The theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft

WebMO Job Summary

265160: trans Benzylideneacetone, Natural Bond Orbitals - 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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