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	-459.347389329 Hartree
MP2 Energy	-460.7902382531 Hartree
Dipole Moment	2.7355 Debye
Server	batch (273028)
CPU time	305.9 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	2.7788693	0.09269310237
b	0.6094689	0.02032969422
c	0.5215866	0.01739825623

Partial Charges

Atom	Symbol	Charge
1	C	-0.577770
2	C	0.543951
3	C	-0.314208
4	C	-0.126764
5	C	-0.014080
6	C	-0.214913
7	C	-0.208493
8	C	-0.188765
9	C	-0.214186
10	C	-0.197870
11	H	0.285689
12	H	0.206599
13	H	0.205787
14	H	0.202608
15	H	0.202914
16	H	0.202945
17	H	0.193398
18	O	-0.571469
19	H	0.209891
20	H	0.190367
21	H	0.184368

Molecular Orbitals

Display Range		- / 185
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-20.54895 Hartree
2	-	2	-11.33626 Hartree
3	-	2	-11.27040 Hartree
4	-	2	-11.24636 Hartree
5	-	2	-11.24202 Hartree
6	-	2	-11.24152 Hartree
7	-	2	-11.23987 Hartree
8	-	2	-11.23553 Hartree
9	-	2	-11.23284 Hartree
10	-	2	-11.23188 Hartree
11	-	2	-11.23005 Hartree
12	-	2	-1.36918 Hartree
13	-	2	-1.15384 Hartree
14	-	2	-1.08234 Hartree
15	-	2	-1.02688 Hartree
16	-	2	-1.01042 Hartree
17	-	2	-0.98336 Hartree
18	-	2	-0.87220 Hartree
19	-	2	-0.82273 Hartree
20	-	2	-0.80204 Hartree
21	-	2	-0.72192 Hartree
22	-	2	-0.69257 Hartree
23	-	2	-0.66163 Hartree
24	-	2	-0.64234 Hartree
25	-	2	-0.62385 Hartree
26	-	2	-0.60518 Hartree
27	-	2	-0.59990 Hartree
28	-	2	-0.58298 Hartree
29	-	2	-0.57812 Hartree
30	-	2	-0.55460 Hartree
31	-	2	-0.53833 Hartree
32	-	2	-0.50817 Hartree
33	-	2	-0.49744 Hartree
34	-	2	-0.48924 Hartree
35	-	2	-0.48366 Hartree
36	-	2	-0.40927 Hartree
37	-	2	-0.40125 Hartree
38	-	2	-0.33052 Hartree
39	-	2	-0.30982 Hartree
40	-	0	0.07555 Hartree
41	-	0	0.14594 Hartree
42	-	0	0.16084 Hartree
43	-	0	0.22852 Hartree
44	-	0	0.24228 Hartree
45	-	0	0.24790 Hartree
46	-	0	0.26296 Hartree
47	-	0	0.29957 Hartree
48	-	0	0.30548 Hartree
49	-	0	0.31567 Hartree
50	-	0	0.32533 Hartree
51	-	0	0.33908 Hartree
52	-	0	0.35650 Hartree
53	-	0	0.37131 Hartree
54	-	0	0.38664 Hartree
55	-	0	0.39012 Hartree
56	-	0	0.43689 Hartree
57	-	0	0.47289 Hartree
58	-	0	0.48328 Hartree
59	-	0	0.49443 Hartree
60	-	0	0.50785 Hartree
61	-	0	0.54599 Hartree
62	-	0	0.57887 Hartree
63	-	0	0.62320 Hartree
64	-	0	0.66598 Hartree
65	-	0	0.72385 Hartree
66	-	0	0.74223 Hartree
67	-	0	0.74844 Hartree
68	-	0	0.75811 Hartree
69	-	0	0.76485 Hartree
70	-	0	0.77563 Hartree
71	-	0	0.78996 Hartree
72	-	0	0.79686 Hartree
73	-	0	0.81833 Hartree
74	-	0	0.82936 Hartree
75	-	0	0.83235 Hartree
76	-	0	0.83907 Hartree
77	-	0	0.84198 Hartree
78	-	0	0.84283 Hartree
79	-	0	0.85701 Hartree
80	-	0	0.87542 Hartree
81	-	0	0.89045 Hartree
82	-	0	0.91814 Hartree
83	-	0	0.92809 Hartree
84	-	0	0.94974 Hartree
85	-	0	0.96776 Hartree
86	-	0	0.99604 Hartree
87	-	0	1.01232 Hartree
88	-	0	1.07875 Hartree
89	-	0	1.09589 Hartree
90	-	0	1.10646 Hartree
91	-	0	1.11264 Hartree
92	-	0	1.11357 Hartree
93	-	0	1.12584 Hartree
94	-	0	1.13752 Hartree
95	-	0	1.15899 Hartree
96	-	0	1.16791 Hartree
97	-	0	1.18492 Hartree
98	-	0	1.19710 Hartree
99	-	0	1.20305 Hartree
100	-	0	1.21240 Hartree
101	-	0	1.21981 Hartree
102	-	0	1.23647 Hartree
103	-	0	1.24655 Hartree
104	-	0	1.26876 Hartree
105	-	0	1.29331 Hartree
106	-	0	1.30690 Hartree
107	-	0	1.35016 Hartree
108	-	0	1.37656 Hartree
109	-	0	1.39790 Hartree
110	-	0	1.43421 Hartree
111	-	0	1.44898 Hartree
112	-	0	1.49037 Hartree
113	-	0	1.50790 Hartree
114	-	0	1.57262 Hartree
115	-	0	1.58312 Hartree
116	-	0	1.64101 Hartree
117	-	0	1.67711 Hartree
118	-	0	1.68347 Hartree
119	-	0	1.70751 Hartree
120	-	0	1.71196 Hartree
121	-	0	1.75068 Hartree
122	-	0	1.75775 Hartree
123	-	0	1.77263 Hartree
124	-	0	1.79541 Hartree
125	-	0	1.81010 Hartree
126	-	0	1.84593 Hartree
127	-	0	1.95081 Hartree
128	-	0	1.99585 Hartree
129	-	0	2.06382 Hartree
130	-	0	2.08835 Hartree
131	-	0	2.10638 Hartree
132	-	0	2.12010 Hartree
133	-	0	2.15844 Hartree
134	-	0	2.17956 Hartree
135	-	0	2.18918 Hartree
136	-	0	2.21464 Hartree
137	-	0	2.23140 Hartree
138	-	0	2.26300 Hartree
139	-	0	2.28326 Hartree
140	-	0	2.29189 Hartree
141	-	0	2.32014 Hartree
142	-	0	2.34143 Hartree
143	-	0	2.37687 Hartree
144	-	0	2.41679 Hartree
145	-	0	2.44163 Hartree
146	-	0	2.46270 Hartree
147	-	0	2.46694 Hartree
148	-	0	2.47931 Hartree
149	-	0	2.50870 Hartree
150	-	0	2.54249 Hartree
151	-	0	2.60136 Hartree
152	-	0	2.61497 Hartree
153	-	0	2.63078 Hartree
154	-	0	2.63957 Hartree
155	-	0	2.69561 Hartree
156	-	0	2.71846 Hartree
157	-	0	2.74783 Hartree
158	-	0	2.86126 Hartree
159	-	0	2.88365 Hartree
160	-	0	2.88982 Hartree
161	-	0	2.92032 Hartree
162	-	0	2.98070 Hartree
163	-	0	3.01413 Hartree
164	-	0	3.04147 Hartree
165	-	0	3.08400 Hartree
166	-	0	3.10072 Hartree
167	-	0	3.10630 Hartree
168	-	0	3.12599 Hartree
169	-	0	3.26175 Hartree
170	-	0	3.26998 Hartree
171	-	0	3.35193 Hartree
172	-	0	3.43198 Hartree
173	-	0	3.61106 Hartree
174	-	0	3.79644 Hartree
175	-	0	4.40426 Hartree
176	-	0	4.50642 Hartree
177	-	0	4.52446 Hartree
178	-	0	4.54286 Hartree
179	-	0	4.59421 Hartree
180	-	0	4.62213 Hartree
181	-	0	4.70838 Hartree
182	-	0	4.75577 Hartree
183	-	0	4.83709 Hartree
184	-	0	4.96912 Hartree
185	-	0	5.15443 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.72656
2	C	0.65993
3	C	-0.37501
4	C	-0.09292
5	C	-0.11904
6	C	-0.19206
7	C	-0.24298
8	C	-0.20581
9	C	-0.23913
10	C	-0.17444
11	H	0.27309
12	H	0.23382
13	H	0.23179
14	H	0.23187
15	H	0.22599
16	H	0.22650
17	H	0.22592
18	O	-0.65840
19	H	0.24722
20	H	0.23656
21	H	0.23365

Natural Atomic Orbitals

Display Range		- / 185
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999385098	-11.094337115 Hartree
2	C1 Val(2S)	1.126336751	-0.317200767 Hartree
3	C1 Ryd(3S)	0.000273679	1.478138960 Hartree
4	C1 Ryd(4S)	0.000007397	4.650990362 Hartree
5	C1 Val(2p)	1.121085202	-0.079646593 Hartree
6	C1 Ryd(3p)	0.001166874	0.756576831 Hartree
7	C1 Val(2p)	1.254536218	-0.094545737 Hartree
8	C1 Ryd(3p)	0.003043469	0.888222822 Hartree
9	C1 Val(2p)	1.214417570	-0.091887617 Hartree
10	C1 Ryd(3p)	0.000433868	0.821914509 Hartree
11	C1 Ryd(3d)	0.000825125	2.417048432 Hartree
12	C1 Ryd(3d)	0.001217928	2.394301013 Hartree
13	C1 Ryd(3d)	0.001745763	2.440095584 Hartree
14	C1 Ryd(3d)	0.001446198	2.432381858 Hartree
15	C1 Ryd(3d)	0.000635603	2.252620866 Hartree
16	C2 Cor(1S)	1.999284666	-11.200065364 Hartree
17	C2 Val(2S)	0.850681769	-0.146080172 Hartree
18	C2 Ryd(3S)	0.004731114	1.428792685 Hartree
19	C2 Ryd(4S)	0.000129085	4.047055185 Hartree
20	C2 Val(2p)	0.908295482	0.007245234 Hartree
21	C2 Ryd(3p)	0.007389007	1.090870474 Hartree
22	C2 Val(2p)	0.831314237	0.073371848 Hartree
23	C2 Ryd(3p)	0.015403171	0.961510957 Hartree
24	C2 Val(2p)	0.711362757	0.007115202 Hartree
25	C2 Ryd(3p)	0.002426838	0.866894524 Hartree
26	C2 Ryd(3d)	0.002513843	2.767527548 Hartree
27	C2 Ryd(3d)	0.000996359	2.432816051 Hartree
28	C2 Ryd(3d)	0.002144335	2.558888397 Hartree
29	C2 Ryd(3d)	0.002803323	2.844717510 Hartree
30	C2 Ryd(3d)	0.000597464	2.474319631 Hartree
31	C3 Cor(1S)	1.998994108	-11.089585259 Hartree
32	C3 Val(2S)	0.982413453	-0.195504668 Hartree
33	C3 Ryd(3S)	0.001335562	1.317304994 Hartree
34	C3 Ryd(4S)	0.000033751	4.442299256 Hartree
35	C3 Val(2p)	1.138153394	-0.045271348 Hartree
36	C3 Ryd(3p)	0.004538803	1.086931328 Hartree
37	C3 Val(2p)	1.133437284	-0.049691692 Hartree
38	C3 Ryd(3p)	0.005896899	1.235425517 Hartree
39	C3 Val(2p)	1.103012793	-0.089161473 Hartree
40	C3 Ryd(3p)	0.002533857	0.890262817 Hartree
41	C3 Ryd(3d)	0.001681307	2.716322667 Hartree
42	C3 Ryd(3d)	0.000985711	2.253151625 Hartree
43	C3 Ryd(3d)	0.000357239	2.234370687 Hartree
44	C3 Ryd(3d)	0.000996776	2.685131397 Hartree
45	C3 Ryd(3d)	0.000634595	2.504445429 Hartree
46	C4 Cor(1S)	1.999111060	-11.111560277 Hartree
47	C4 Val(2S)	0.954159871	-0.176290128 Hartree
48	C4 Ryd(3S)	0.001472971	1.368045667 Hartree
49	C4 Ryd(4S)	0.000019141	4.380694097 Hartree
50	C4 Val(2p)	1.078006466	-0.019413350 Hartree
51	C4 Ryd(3p)	0.004874193	0.999193740 Hartree
52	C4 Val(2p)	1.156187208	-0.050459786 Hartree
53	C4 Ryd(3p)	0.008308696	1.279964948 Hartree
54	C4 Val(2p)	0.884061276	-0.043297765 Hartree
55	C4 Ryd(3p)	0.001396117	0.868724471 Hartree
56	C4 Ryd(3d)	0.001226060	2.620839184 Hartree
57	C4 Ryd(3d)	0.001456433	2.315770418 Hartree
58	C4 Ryd(3d)	0.000384096	2.135343264 Hartree
59	C4 Ryd(3d)	0.001526173	2.798521920 Hartree
60	C4 Ryd(3d)	0.000730915	2.495287476 Hartree
61	C5 Cor(1S)	1.998984531	-11.081572575 Hartree
62	C5 Val(2S)	0.880312807	-0.112806043 Hartree
63	C5 Ryd(3S)	0.000397275	1.292620548 Hartree
64	C5 Ryd(4S)	0.000042631	4.523419643 Hartree
65	C5 Val(2p)	1.067977874	-0.024311455 Hartree
66	C5 Ryd(3p)	0.007475804	1.398144647 Hartree
67	C5 Val(2p)	1.103047708	-0.034069581 Hartree
68	C5 Ryd(3p)	0.005681021	1.336787351 Hartree
69	C5 Val(2p)	1.048783088	-0.056665488 Hartree
70	C5 Ryd(3p)	0.001843600	0.958618779 Hartree
71	C5 Ryd(3d)	0.001418881	2.794553613 Hartree
72	C5 Ryd(3d)	0.000631895	2.343558017 Hartree
73	C5 Ryd(3d)	0.000689566	2.323010693 Hartree
74	C5 Ryd(3d)	0.001130174	2.743548066 Hartree
75	C5 Ryd(3d)	0.000621283	2.557012504 Hartree
76	C6 Cor(1S)	1.999065212	-11.081385205 Hartree
77	C6 Val(2S)	0.948288015	-0.154446642 Hartree
78	C6 Ryd(3S)	0.000640367	1.510489991 Hartree
79	C6 Ryd(4S)	0.000020030	4.327140561 Hartree
80	C6 Val(2p)	1.052905923	-0.016569791 Hartree
81	C6 Ryd(3p)	0.005293079	0.956481110 Hartree
82	C6 Val(2p)	1.184128558	-0.042467300 Hartree
83	C6 Ryd(3p)	0.006294531	1.370124371 Hartree
84	C6 Val(2p)	0.989189470	-0.051924447 Hartree
85	C6 Ryd(3p)	0.001562110	0.870666590 Hartree
86	C6 Ryd(3d)	0.001124304	2.685479853 Hartree
87	C6 Ryd(3d)	0.000779229	2.383087012 Hartree
88	C6 Ryd(3d)	0.000614995	2.173478677 Hartree
89	C6 Ryd(3d)	0.001418405	2.687848960 Hartree
90	C6 Ryd(3d)	0.000734659	2.514303857 Hartree
91	C7 Cor(1S)	1.999078236	-11.076467824 Hartree
92	C7 Val(2S)	0.954576749	-0.160160558 Hartree
93	C7 Ryd(3S)	0.000752244	1.441850480 Hartree
94	C7 Ryd(4S)	0.000018377	4.374890204 Hartree
95	C7 Val(2p)	1.138538654	-0.031081392 Hartree
96	C7 Ryd(3p)	0.006250815	1.182432942 Hartree
97	C7 Val(2p)	1.101074009	-0.022369959 Hartree
98	C7 Ryd(3p)	0.006713543	1.045872942 Hartree
99	C7 Val(2p)	1.029334098	-0.055142483 Hartree
100	C7 Ryd(3p)	0.001975587	0.895337004 Hartree
101	C7 Ryd(3d)	0.001317353	2.675432372 Hartree
102	C7 Ryd(3d)	0.000755961	2.272258086 Hartree
103	C7 Ryd(3d)	0.000731242	2.266980255 Hartree
104	C7 Ryd(3d)	0.001170763	2.680602411 Hartree
105	C7 Ryd(3d)	0.000688902	2.491392027 Hartree
106	C8 Cor(1S)	1.999078307	-11.081007905 Hartree
107	C8 Val(2S)	0.960420746	-0.164587852 Hartree
108	C8 Ryd(3S)	0.000619329	1.473200414 Hartree
109	C8 Ryd(4S)	0.000015727	4.340966527 Hartree
110	C8 Val(2p)	1.159414806	-0.036205796 Hartree
111	C8 Ryd(3p)	0.006087018	1.253695998 Hartree
112	C8 Val(2p)	1.084370506	-0.017138541 Hartree
113	C8 Ryd(3p)	0.006366369	0.991999504 Hartree
114	C8 Val(2p)	0.982657538	-0.045378554 Hartree
115	C8 Ryd(3p)	0.002003737	0.869156996 Hartree
116	C8 Ryd(3d)	0.001321095	2.657892320 Hartree
117	C8 Ryd(3d)	0.000721905	2.254782092 Hartree
118	C8 Ryd(3d)	0.000747854	2.292902112 Hartree
119	C8 Ryd(3d)	0.001242964	2.666059384 Hartree
120	C8 Ryd(3d)	0.000740464	2.490759225 Hartree
121	C9 Cor(1S)	1.999093990	-11.073701139 Hartree
122	C9 Val(2S)	0.957885151	-0.158468296 Hartree
123	C9 Ryd(3S)	0.000700759	1.451942235 Hartree
124	C9 Ryd(4S)	0.000020635	4.375138453 Hartree
125	C9 Val(2p)	1.057591075	-0.009465250 Hartree
126	C9 Ryd(3p)	0.006138516	0.916097239 Hartree
127	C9 Val(2p)	1.191038815	-0.035872520 Hartree
128	C9 Ryd(3p)	0.006511804	1.363624160 Hartree
129	C9 Val(2p)	1.013480978	-0.047382574 Hartree
130	C9 Ryd(3p)	0.001970436	0.873667127 Hartree
131	C9 Ryd(3d)	0.001173242	2.673753853 Hartree
132	C9 Ryd(3d)	0.000697448	2.395303196 Hartree
133	C9 Ryd(3d)	0.000729816	2.178757819 Hartree
134	C9 Ryd(3d)	0.001370747	2.660091554 Hartree
135	C9 Ryd(3d)	0.000722822	2.496960848 Hartree
136	C10 Cor(1S)	1.999065580	-11.067795266 Hartree
137	C10 Val(2S)	0.957022504	-0.143194876 Hartree
138	C10 Ryd(3S)	0.000752604	1.481258308 Hartree
139	C10 Ryd(4S)	0.000014744	4.370107456 Hartree
140	C10 Val(2p)	1.151029215	-0.028631138 Hartree
141	C10 Ryd(3p)	0.006104685	1.263484239 Hartree
142	C10 Val(2p)	1.085210717	0.001429464 Hartree
143	C10 Ryd(3p)	0.006444996	1.078278942 Hartree
144	C10 Val(2p)	0.962431454	-0.031909996 Hartree
145	C10 Ryd(3p)	0.001665223	0.929771509 Hartree
146	C10 Ryd(3d)	0.001219481	2.722187995 Hartree
147	C10 Ryd(3d)	0.000852265	2.288154682 Hartree
148	C10 Ryd(3d)	0.000726861	2.302755461 Hartree
149	C10 Ryd(3d)	0.001236895	2.708977836 Hartree
150	C10 Ryd(3d)	0.000663026	2.510667927 Hartree
151	H11 Val(1S)	0.725678505	0.259196514 Hartree
152	H11 Ryd(2S)	0.001233537	0.854243143 Hartree
153	H12 Val(1S)	0.765703528	0.202324357 Hartree
154	H12 Ryd(2S)	0.000480293	0.722696701 Hartree
155	H13 Val(1S)	0.767743882	0.194495307 Hartree
156	H13 Ryd(2S)	0.000461952	0.713745494 Hartree
157	H14 Val(1S)	0.767634078	0.193996551 Hartree
158	H14 Ryd(2S)	0.000496916	0.715279043 Hartree
159	H15 Val(1S)	0.773358382	0.181494125 Hartree
160	H15 Ryd(2S)	0.000649666	0.726043761 Hartree
161	H16 Val(1S)	0.772554889	0.164938780 Hartree
162	H16 Ryd(2S)	0.000944666	0.767530963 Hartree
163	H17 Val(1S)	0.773358983	0.168632850 Hartree
164	H17 Ryd(2S)	0.000723819	0.765263690 Hartree
165	O18 Cor(1S)	1.999778742	-20.276804479 Hartree
166	O18 Val(2S)	1.697193367	-1.126941693 Hartree
167	O18 Ryd(3S)	0.000500544	2.415391649 Hartree
168	O18 Ryd(4S)	0.000038423	3.562410949 Hartree
169	O18 Val(2p)	1.779463554	-0.400872944 Hartree
170	O18 Ryd(3p)	0.002656131	1.594926574 Hartree
171	O18 Val(2p)	1.646735190	-0.408763170 Hartree
172	O18 Ryd(3p)	0.000911740	1.645174490 Hartree
173	O18 Val(2p)	1.512639661	-0.311772665 Hartree
174	O18 Ryd(3p)	0.000760490	1.384814741 Hartree
175	O18 Ryd(3d)	0.005232216	2.494528138 Hartree
176	O18 Ryd(3d)	0.000801171	2.164791323 Hartree
177	O18 Ryd(3d)	0.005083906	2.205137330 Hartree
178	O18 Ryd(3d)	0.004892906	2.499539664 Hartree
179	O18 Ryd(3d)	0.001715748	2.320552291 Hartree
180	H19 Val(1S)	0.751756054	0.186010603 Hartree
181	H19 Ryd(2S)	0.001023157	0.810282092 Hartree
182	H20 Val(1S)	0.762850309	0.154411613 Hartree
183	H20 Ryd(2S)	0.000587046	0.814926323 Hartree
184	H21 Val(1S)	0.765765652	0.148762121 Hartree
185	H21 Ryd(2S)	0.000586089	0.824629978 Hartree

Natural Hybrid Orbitals

Display Range		- / 185
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(26.98%)p2.70(72.89%)d0.00(0.12%)	1.038311209	-0.107416551 Hartree
2	BD(1)C2(C1) 2s(33.99%)p1.94(65.87%)d0.00(0.13%)	0.990036630	-0.087859723 Hartree
3	BD(1)C1(H19) 1s(25.04%)p2.99(74.85%)d0.00(0.11%)	1.242730680	-0.150157533 Hartree
4	BD(1)H19(C1) 19s(100.00%)	0.751755604	0.186551785 Hartree
5	BD(1)C1(H20) 1s(24.10%)p3.14(75.78%)d0.00(0.12%)	1.222982226	-0.150514083 Hartree
6	BD(1)H20(C1) 20s(100.00%)	0.762850180	0.154695649 Hartree
7	BD(1)C1(H21) 1s(23.85%)p3.19(76.03%)d0.00(0.12%)	1.219331347	-0.149961809 Hartree
8	BD(1)H21(C1) 21s(100.00%)	0.765765559	0.149003129 Hartree
9	BD(1)C2(C3) 2s(35.24%)p1.83(64.63%)d0.00(0.13%)	0.983480569	-0.060821350 Hartree
10	BD(1)C3(C2) 3s(32.73%)p2.05(67.16%)d0.00(0.11%)	1.049604233	-0.103475893 Hartree
11	BD(1)C2(O18) 2s(30.58%)p2.26(69.23%)d0.01(0.19%)	0.682938506	0.124781817 Hartree
12	BD(1)O18(C2) 18s(42.66%)p1.33(56.90%)d0.01(0.44%)	1.326027532	-0.595519282 Hartree
13	BD(2)C2(O18) 2s(0.08%)p99.99(99.63%)d3.66(0.29%)	0.655249340	0.007712450 Hartree
14	BD(2)O18(C2) 18s(0.11%)p99.99(99.46%)d4.09(0.44%)	1.428555645	-0.288220835 Hartree
15	BD(1)C3(C4) 3s(38.76%)p1.58(61.16%)d0.00(0.08%)	0.994675180	-0.018725384 Hartree
16	BD(1)C4(C3) 4s(38.58%)p1.59(61.35%)d0.00(0.08%)	1.002299195	-0.029935599 Hartree
17	BD(2)C3(C4) 3s(0.25%)p99.99(99.67%)d0.34(0.08%)	1.106881594	-0.096304701 Hartree
18	BD(2)C4(C3) 4s(0.31%)p99.99(99.55%)d0.47(0.15%)	0.871518524	-0.044746340 Hartree
19	BD(1)C3(H17) 3s(28.22%)p2.54(71.67%)d0.00(0.11%)	1.213405979	-0.135403491 Hartree
20	BD(1)H17(C3) 17s(100.00%)	0.773358067	0.169350818 Hartree
21	BD(1)C4(C5) 4s(34.60%)p1.89(65.30%)d0.00(0.10%)	0.991381415	-0.049492034 Hartree
22	BD(1)C5(C4) 5s(31.71%)p2.15(68.19%)d0.00(0.10%)	1.009638771	-0.058749712 Hartree
23	BD(1)C4(H16) 4s(26.50%)p2.77(73.38%)d0.00(0.13%)	1.214076816	-0.139239895 Hartree
24	BD(1)H16(C4) 16s(100.00%)	0.772553736	0.165740450 Hartree
25	BD(1)C5(C6) 5s(33.16%)p2.01(66.75%)d0.00(0.09%)	1.017310158	-0.042742368 Hartree
26	BD(1)C6(C5) 6s(34.85%)p1.87(65.06%)d0.00(0.09%)	0.977748725	-0.013934859 Hartree
27	BD(1)C5(C10) 5s(35.06%)p1.85(64.87%)d0.00(0.08%)	1.032283252	-0.050738702 Hartree
28	BD(1)C10(C5) 10s(33.75%)p1.96(66.15%)d0.00(0.09%)	0.965154659	0.011447767 Hartree
29	BD(2)C5(C10) 5s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.044659888	-0.061732902 Hartree
30	BD(2)C10(C5) 10s(0.01%)p99.99(99.91%)d7.34(0.08%)	0.930865121	-0.031786141 Hartree
31	BD(1)C6(C7) 6s(35.85%)p1.79(64.07%)d0.00(0.09%)	1.002318719	-0.027014396 Hartree
32	BD(1)C7(C6) 7s(35.16%)p1.84(64.75%)d0.00(0.09%)	0.991697662	-0.017217152 Hartree
33	BD(2)C6(C7) 6s(0.00%)p1.00(99.92%)d0.00(0.07%)	0.980578440	-0.057577733 Hartree
34	BD(2)C7(C6) 7s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.013959487	-0.060385540 Hartree
35	BD(1)C6(H15) 6s(29.24%)p2.42(70.66%)d0.00(0.10%)	1.220719222	-0.140919162 Hartree
36	BD(1)H15(C6) 15s(100.00%)	0.773357028	0.182337036 Hartree
37	BD(1)C7(C8) 7s(35.07%)p1.85(64.84%)d0.00(0.09%)	0.999903874	-0.025530039 Hartree
38	BD(1)C8(C7) 8s(34.97%)p1.86(64.94%)d0.00(0.09%)	0.995944741	-0.021959334 Hartree
39	BD(1)C7(H14) 7s(29.72%)p2.36(70.18%)d0.00(0.10%)	1.226649666	-0.138485793 Hartree
40	BD(1)H14(C7) 14s(100.00%)	0.767633149	0.194704660 Hartree
41	BD(1)C8(C9) 8s(35.18%)p1.84(64.73%)d0.00(0.09%)	1.001265561	-0.023447899 Hartree
42	BD(1)C9(C8) 9s(35.04%)p1.85(64.87%)d0.00(0.09%)	0.995254822	-0.019998746 Hartree
43	BD(2)C8(C9) 8s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.971344016	-0.051722175 Hartree
44	BD(2)C9(C8) 9s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.007258931	-0.054879962 Hartree
45	BD(1)C8(H13) 8s(29.80%)p2.35(70.10%)d0.00(0.10%)	1.226889099	-0.139541999 Hartree
46	BD(1)H13(C8) 13s(100.00%)	0.767742971	0.195195720 Hartree
47	BD(1)C9(C10) 9s(35.27%)p1.83(64.64%)d0.00(0.09%)	0.997694172	-0.016626523 Hartree
48	BD(1)C10(C9) 10s(35.06%)p1.85(64.85%)d0.00(0.09%)	0.996440394	-0.012817017 Hartree
49	BD(1)C9(H12) 9s(29.64%)p2.37(70.26%)d0.00(0.10%)	1.228325008	-0.132821325 Hartree
50	BD(1)H12(C9) 12s(100.00%)	0.765702508	0.203068267 Hartree
51	BD(1)C10(H11) 10s(31.13%)p2.21(68.77%)d0.00(0.10%)	1.270768250	-0.141337656 Hartree
52	BD(1)H11(C10) 11s(100.00%)	0.725671197	0.261295670 Hartree
53	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999384783	-11.094352722 Hartree
54	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999286621	-11.200197234 Hartree
55	CR(1)C3 s(100.00%)p0.00(0.00%)	1.998997170	-11.090292321 Hartree
56	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999114910	-11.111994792 Hartree
57	CR(1)C5 s(100.00%)p0.00(0.00%)	1.998983041	-11.082038398 Hartree
58	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999068930	-11.081830193 Hartree
59	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999081163	-11.076945496 Hartree
60	CR(1)C8 s(100.00%)p0.00(0.00%)	1.999081048	-11.081496739 Hartree
61	CR(1)C9 s(100.00%)p0.00(0.00%)	1.999096929	-11.074169162 Hartree
62	CR(1)C10 s(100.00%)p0.00(0.00%)	1.999068103	-11.068280373 Hartree
63	CR(1)O18 s(100.00%)p0.00(0.00%)	1.999777259	-20.278136271 Hartree
64	LP(1)O18 s(57.03%)p0.75(42.90%)d0.00(0.06%)	1.976049737	-0.928995883 Hartree
65	LP(2)O18 s(0.15%)p99.99(99.63%)d1.42(0.22%)	1.923450985	-0.438816930 Hartree
66	RY*(1)C1 s(0.29%)p99.99(97.01%)d9.40(2.70%)	0.002721116	0.965915086 Hartree
67	RY*(2)C1 s(28.67%)p2.39(68.38%)d0.10(2.95%)	0.000597325	1.006189623 Hartree
68	RY*(3)C1 s(0.04%)p99.99(59.21%)d99.99(40.75%)	0.000337645	1.525040855 Hartree
69	RY*(4)C1 s(27.21%)p0.77(20.97%)d1.90(51.82%)	0.000109600	1.817908641 Hartree
70	RY*(5)C1 s(19.40%)p0.27(5.22%)d3.89(75.38%)	0.000023762	2.276712201 Hartree
71	RY*(6)C1 s(94.97%)p0.01(0.69%)d0.05(4.33%)	0.000004338	4.481747384 Hartree
72	RY*(7)C1 s(2.57%)p7.16(18.42%)d30.73(79.01%)	0.000005876	1.998467723 Hartree
73	RY*(8)C1 s(4.43%)p2.22(9.85%)d19.35(85.72%)	0.000003518	2.207550708 Hartree
74	RY*(9)C1 s(20.71%)p0.50(10.32%)d3.33(68.97%)	0.000011124	2.074761081 Hartree
75	RY*(10)C1 s(1.73%)p6.00(10.37%)d50.89(87.90%)	0.000002194	2.152782802 Hartree
76	RY*(1)C2 s(14.79%)p5.76(85.14%)d0.00(0.07%)	0.017027073	0.987593623 Hartree
77	RY*(2)C2 s(0.10%)p99.99(73.72%)d99.99(26.19%)	0.005125260	1.510812697 Hartree
78	RY*(3)C2 s(3.80%)p9.99(37.98%)d15.30(58.21%)	0.003089233	2.043109686 Hartree
79	RY*(4)C2 s(0.06%)p99.99(47.05%)d99.99(52.90%)	0.001997398	1.919304132 Hartree
80	RY*(5)C2 s(26.96%)p0.44(11.96%)d2.27(61.09%)	0.000914056	2.171061152 Hartree
81	RY*(6)C2 s(31.67%)p0.40(12.70%)d1.76(55.63%)	0.000512993	1.742998381 Hartree
82	RY*(7)C2 s(19.45%)p0.21(4.09%)d3.93(76.46%)	0.000261187	2.270722774 Hartree
83	RY*(8)C2 s(86.01%)p0.03(2.98%)d0.13(11.01%)	0.000110370	3.830632078 Hartree
84	RY*(9)C2 s(16.79%)p1.47(24.62%)d3.49(58.59%)	0.000035395	2.282364801 Hartree
85	RY*(10)C2 s(0.48%)p0.87(0.42%)d99.99(99.10%)	0.000008816	2.672764426 Hartree
86	RY*(1)C3 s(0.92%)p99.99(96.92%)d2.36(2.17%)	0.006346088	1.368594440 Hartree
87	RY*(2)C3 s(0.30%)p99.99(97.86%)d6.08(1.84%)	0.003093749	1.060415970 Hartree
88	RY*(3)C3 s(11.14%)p7.38(82.14%)d0.60(6.72%)	0.001135583	1.005136752 Hartree
89	RY*(4)C3 s(79.49%)p0.15(11.58%)d0.11(8.93%)	0.000541105	1.320751414 Hartree
90	RY*(5)C3 s(7.64%)p0.24(1.79%)d11.86(90.57%)	0.000130594	2.509315446 Hartree
91	RY*(6)C3 s(0.86%)p3.69(3.17%)d99.99(95.97%)	0.000098304	2.259230417 Hartree
92	RY*(7)C3 s(3.87%)p0.77(2.98%)d24.04(93.14%)	0.000069870	2.718512951 Hartree
93	RY*(8)C3 s(0.46%)p6.80(3.13%)d99.99(96.41%)	0.000005105	2.104892102 Hartree
94	RY*(9)C3 s(94.73%)p0.01(0.56%)d0.05(4.72%)	0.000010816	4.476765381 Hartree
95	RY*(10)C3 s(0.65%)p0.31(0.20%)d99.99(99.15%)	0.000010163	2.517018193 Hartree
96	RY*(1)C4 s(0.23%)p99.99(97.43%)d10.11(2.34%)	0.008379180	1.341875917 Hartree
97	RY*(2)C4 s(0.75%)p99.99(96.62%)d3.48(2.63%)	0.004282659	1.030035286 Hartree
98	RY*(3)C4 s(1.18%)p32.78(38.69%)d50.93(60.13%)	0.001049516	1.771981209 Hartree
99	RY*(4)C4 s(66.99%)p0.20(13.54%)d0.29(19.46%)	0.000555504	1.493648348 Hartree
100	RY*(5)C4 s(27.61%)p0.90(24.93%)d1.72(47.46%)	0.000161377	1.753710161 Hartree
101	RY*(6)C4 s(0.51%)p47.15(24.16%)d99.99(75.33%)	0.000051289	2.115084449 Hartree
102	RY*(7)C4 s(99.83%)p0.00(0.06%)d0.00(0.11%)	0.000015018	4.427507936 Hartree
103	RY*(8)C4 s(0.14%)p21.85(3.01%)d99.99(96.85%)	0.000014133	2.100401721 Hartree
104	RY*(9)C4 s(1.97%)p1.00(1.96%)d48.85(96.07%)	0.000010587	2.706827833 Hartree
105	RY*(10)C4 s(0.80%)p0.03(0.02%)d99.99(99.18%)	0.000010556	2.495699677 Hartree
106	RY*(1)C5 s(1.57%)p60.85(95.51%)d1.86(2.92%)	0.007568386	1.473126460 Hartree
107	RY*(2)C5 s(0.76%)p99.99(96.43%)d3.67(2.80%)	0.005635798	1.384158098 Hartree
108	RY*(3)C5 s(0.00%)p1.00(87.14%)d0.15(12.86%)	0.001343943	1.136522388 Hartree
109	RY*(4)C5 s(0.03%)p99.99(3.47%)d99.99(96.50%)	0.000811515	2.187295643 Hartree
110	RY*(5)C5 s(9.20%)p0.85(7.82%)d9.02(82.98%)	0.000296012	2.248743589 Hartree
111	RY*(6)C5 s(80.82%)p0.05(3.95%)d0.19(15.23%)	0.000256128	1.593215769 Hartree
112	RY*(7)C5 s(5.05%)p0.50(2.53%)d18.29(92.41%)	0.000145517	2.502008823 Hartree
113	RY*(8)C5 s(2.11%)p1.42(3.00%)d44.90(94.88%)	0.000069768	2.706605434 Hartree
114	RY*(9)C5 s(92.38%)p0.00(0.29%)d0.08(7.33%)	0.000025843	4.306214183 Hartree
115	RY*(10)C5 s(8.15%)p0.01(0.07%)d11.27(91.78%)	0.000010119	2.719960415 Hartree
116	RY*(1)C6 s(0.09%)p99.99(96.14%)d41.49(3.77%)	0.006206825	1.473417018 Hartree
117	RY*(2)C6 s(0.36%)p99.99(98.54%)d3.10(1.11%)	0.003443165	0.968485275 Hartree
118	RY*(3)C6 s(0.09%)p29.55(2.53%)d99.99(97.38%)	0.000921003	2.213104293 Hartree
119	RY*(4)C6 s(0.03%)p99.99(93.41%)d99.99(6.56%)	0.000667637	0.924120258 Hartree
120	RY*(5)C6 s(88.41%)p0.01(0.74%)d0.12(10.85%)	0.000244856	1.482300066 Hartree
121	RY*(6)C6 s(5.99%)p0.18(1.05%)d15.51(92.96%)	0.000091684	2.656215655 Hartree
122	RY*(7)C6 s(99.63%)p0.00(0.04%)d0.00(0.33%)	0.000011978	4.421817355 Hartree
123	RY*(8)C6 s(4.38%)p0.86(3.75%)d20.98(91.87%)	0.000017842	2.617977147 Hartree
124	RY*(9)C6 s(0.10%)p37.44(3.88%)d99.99(96.02%)	0.000005567	2.096810358 Hartree
125	RY*(10)C6 s(0.98%)p0.22(0.22%)d99.99(98.80%)	0.000014295	2.599336514 Hartree
126	RY*(1)C7 s(0.61%)p99.99(95.27%)d6.74(4.12%)	0.006142470	1.474137781 Hartree
127	RY*(2)C7 s(0.36%)p99.99(99.29%)d0.99(0.35%)	0.003714136	0.891343976 Hartree
128	RY*(3)C7 s(0.02%)p99.99(14.26%)d99.99(85.72%)	0.000822796	2.047929568 Hartree
129	RY*(4)C7 s(0.07%)p99.99(80.47%)d99.99(19.46%)	0.000614476	1.101146577 Hartree
130	RY*(5)C7 s(94.34%)p0.01(0.50%)d0.05(5.16%)	0.000247912	1.422080651 Hartree
131	RY*(6)C7 s(0.49%)p1.05(0.51%)d99.99(99.00%)	0.000112782	2.713730449 Hartree
132	RY*(7)C7 s(0.08%)p50.59(3.88%)d99.99(96.05%)	0.000004292	2.189936360 Hartree
133	RY*(8)C7 s(99.81%)p0.00(0.11%)d0.00(0.08%)	0.000010778	4.426238197 Hartree
134	RY*(9)C7 s(3.75%)p1.23(4.60%)d24.44(91.65%)	0.000005917	2.533522177 Hartree
135	RY*(10)C7 s(0.51%)p2.78(1.43%)d99.99(98.06%)	0.000009120	2.500324794 Hartree
136	RY*(1)C8 s(0.90%)p99.99(94.71%)d4.90(4.39%)	0.005973611	1.475917222 Hartree
137	RY*(2)C8 s(0.02%)p99.99(99.65%)d15.09(0.33%)	0.003462801	0.887096063 Hartree
138	RY*(3)C8 s(0.00%)p1.00(0.14%)d99.99(99.86%)	0.000874637	2.244142692 Hartree
139	RY*(4)C8 s(0.00%)p1.00(94.79%)d0.05(5.21%)	0.000649880	0.899767842 Hartree
140	RY*(5)C8 s(91.34%)p0.00(0.26%)d0.09(8.41%)	0.000177502	1.526744164 Hartree
141	RY*(6)C8 s(1.57%)p0.26(0.40%)d62.45(98.03%)	0.000117026	2.702217412 Hartree
142	RY*(7)C8 s(0.33%)p15.10(4.91%)d99.99(94.77%)	0.000002832	2.137155488 Hartree
143	RY*(8)C8 s(99.82%)p0.00(0.10%)d0.00(0.07%)	0.000008730	4.336864519 Hartree
144	RY*(9)C8 s(4.95%)p0.98(4.85%)d18.24(90.21%)	0.000005283	2.493929453 Hartree
145	RY*(10)C8 s(1.13%)p0.45(0.51%)d87.04(98.36%)	0.000011599	2.561429217 Hartree
146	RY*(1)C9 s(1.04%)p91.29(94.89%)d3.91(4.07%)	0.006289719	1.483404245 Hartree
147	RY*(2)C9 s(0.03%)p99.99(99.61%)d11.42(0.36%)	0.003490464	0.907918627 Hartree
148	RY*(3)C9 s(0.01%)p99.99(11.85%)d99.99(88.14%)	0.000817198	2.090628719 Hartree
149	RY*(4)C9 s(0.95%)p86.04(81.45%)d18.59(17.60%)	0.000523203	1.083636601 Hartree
150	RY*(5)C9 s(93.54%)p0.01(1.19%)d0.06(5.27%)	0.000224924	1.426882291 Hartree
151	RY*(6)C9 s(0.10%)p4.90(0.47%)d99.99(99.43%)	0.000120132	2.714948941 Hartree
152	RY*(7)C9 s(99.88%)p0.00(0.11%)d0.00(0.01%)	0.000010793	4.424168651 Hartree
153	RY*(8)C9 s(0.01%)p1.00(5.61%)d16.82(94.38%)	0.000002045	2.082716047 Hartree
154	RY*(9)C9 s(4.02%)p1.18(4.76%)d22.69(91.22%)	0.000006374	2.571766111 Hartree
155	RY*(10)C9 s(0.48%)p0.74(0.35%)d99.99(99.17%)	0.000011520	2.572872190 Hartree
156	RY*(1)C10 s(0.11%)p99.99(96.45%)d30.62(3.44%)	0.006117139	1.484896642 Hartree
157	RY*(2)C10 s(0.32%)p99.99(99.11%)d1.76(0.57%)	0.003991591	0.983093236 Hartree
158	RY*(3)C10 s(0.11%)p99.99(46.25%)d99.99(53.64%)	0.000990785	1.609383013 Hartree
159	RY*(4)C10 s(2.21%)p22.21(49.05%)d22.07(48.74%)	0.000639875	1.550107792 Hartree
160	RY*(5)C10 s(92.71%)p0.01(0.82%)d0.07(6.47%)	0.000218970	1.526642173 Hartree
161	RY*(6)C10 s(0.27%)p4.16(1.13%)d99.99(98.60%)	0.000110165	2.744803786 Hartree
162	RY*(7)C10 s(2.66%)p1.45(3.86%)d35.14(93.48%)	0.000036383	2.558543328 Hartree
163	RY*(8)C10 s(99.80%)p0.00(0.08%)d0.00(0.12%)	0.000010856	4.360318753 Hartree
164	RY*(9)C10 s(0.77%)p2.84(2.20%)d99.99(97.03%)	0.000016057	2.269953796 Hartree
165	RY*(10)C10 s(1.07%)p1.28(1.37%)d91.37(97.56%)	0.000011904	2.540573442 Hartree
166	RY*(1)H11 s(100.00%)	0.001240845	0.852143987 Hartree
167	RY*(1)H12 s(100.00%)	0.000481313	0.721952791 Hartree
168	RY*(1)H13 s(100.00%)	0.000462863	0.713045080 Hartree
169	RY*(1)H14 s(100.00%)	0.000497846	0.714570933 Hartree
170	RY*(1)H15 s(100.00%)	0.000651021	0.725200850 Hartree
171	RY*(1)H16 s(100.00%)	0.000945819	0.766729293 Hartree
172	RY*(1)H17 s(100.00%)	0.000724735	0.764545723 Hartree
173	RY*(1)O18 s(1.09%)p89.16(97.08%)d1.68(1.83%)	0.003578263	1.667111335 Hartree
174	RY*(2)O18 s(45.43%)p0.93(42.11%)d0.27(12.47%)	0.000385761	1.863821006 Hartree
175	RY*(3)O18 s(25.27%)p2.27(57.34%)d0.69(17.40%)	0.000276826	1.692778834 Hartree
176	RY*(4)O18 s(1.58%)p46.39(73.11%)d16.06(25.31%)	0.000214082	1.598175841 Hartree
177	RY*(5)O18 s(1.97%)p1.19(2.35%)d48.48(95.68%)	0.000050873	2.319808372 Hartree
178	RY*(6)O18 s(96.61%)p0.02(1.49%)d0.02(1.90%)	0.000010121	3.266708249 Hartree
179	RY*(7)O18 s(0.15%)p1.54(0.23%)d99.99(99.62%)	0.000006529	2.140869915 Hartree
180	RY*(8)O18 s(21.63%)p0.91(19.74%)d2.71(58.63%)	0.000014014	3.194274272 Hartree
181	RY*(9)O18 s(0.52%)p5.16(2.69%)d99.99(96.79%)	0.000001678	2.180995599 Hartree
182	RY*(10)O18 s(5.80%)p0.86(4.98%)d15.38(89.22%)	0.000004482	2.367257973 Hartree
183	RY*(1)H19 s(100.00%)	0.001023607	0.809740910 Hartree
184	RY*(1)H20 s(100.00%)	0.000587175	0.814642287 Hartree
185	RY*(1)H21 s(100.00%)	0.000586182	0.824388970 Hartree

Natural Bond Orbitals

Display Range		- / 185
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	1020, 1021	1.990067092	-0.841063106 Hartree
2	BD(1)C1-H19	1022, 1023	1.991075093	-0.686179225 Hartree
3	BD(1)C1-H20	1024, 1025	1.981282926	-0.689711794 Hartree
4	BD(1)C1-H21	1026, 1027	1.980686622	-0.690073458 Hartree
5	BD(1)C2-C3	1028, 1029	1.984888966	-0.880545610 Hartree
6	BD(1)C2-O18	1030, 1031	1.996659716	-1.347440848 Hartree
7	BD(2)C2-O18	1032, 1033	1.980943516	-0.500397633 Hartree
8	BD(1)C3-C4	1034, 1035	1.984860323	-0.968593759 Hartree
9	BD(2)C3-C4	1036, 1037	1.900952321	-0.371656691 Hartree
10	BD(1)C3-H17	1038, 1039	1.977604481	-0.696196165 Hartree
11	BD(1)C4-C5	1040, 1041	1.978684351	-0.872578320 Hartree
12	BD(1)C4-H16	1042, 1043	1.977813593	-0.696805967 Hartree
13	BD(1)C5-C6	1044, 1045	1.975847105	-0.899304601 Hartree
14	BD(1)C5-C10	1046, 1047	1.975361379	-0.898874950 Hartree
15	BD(2)C5-C10	1048, 1049	1.623102236	-0.286478502 Hartree
16	BD(1)C6-C7	1050, 1051	1.981123321	-0.916579198 Hartree
17	BD(2)C6-C7	1052, 1053	1.675818985	-0.304908224 Hartree
18	BD(1)C6-H15	1054, 1055	1.984172406	-0.701646763 Hartree
19	BD(1)C7-C8	1056, 1057	1.981645432	-0.910325236 Hartree
20	BD(1)C7-H14	1058, 1059	1.984398993	-0.698085246 Hartree
21	BD(1)C8-C9	1060, 1061	1.982251037	-0.909861067 Hartree
22	BD(2)C8-C9	1062, 1063	1.653768965	-0.296180575 Hartree
23	BD(1)C8-H13	1064, 1065	1.984843364	-0.700304124 Hartree
24	BD(1)C9-C10	1066, 1067	1.980898438	-0.905537752 Hartree
25	BD(1)C9-H12	1068, 1069	1.984157213	-0.691386323 Hartree
26	BD(1)C10-H11	1070, 1071	1.981369105	-0.685838746 Hartree
27	CR(1)C1	1072	1.999384783	-11.094352722 Hartree
28	CR(1)C2	1073	1.999286621	-11.200197234 Hartree
29	CR(1)C3	1074	1.998997170	-11.090292321 Hartree
30	CR(1)C4	1075	1.999114910	-11.111994792 Hartree
31	CR(1)C5	1076	1.998983041	-11.082038398 Hartree
32	CR(1)C6	1077	1.999068930	-11.081830193 Hartree
33	CR(1)C7	1078	1.999081163	-11.076945496 Hartree
34	CR(1)C8	1079	1.999081048	-11.081496739 Hartree
35	CR(1)C9	1080	1.999096929	-11.074169162 Hartree
36	CR(1)C10	1081	1.999068103	-11.068280373 Hartree
37	CR(1)O18	1082	1.999777259	-20.278136271 Hartree
38	LP(1)O18	1083	1.976049737	-0.928995883 Hartree
39	LP(2)O18	1084	1.923450985	-0.438816930 Hartree
40	RY*(1)C1	1085	0.002721116	0.965915086 Hartree
41	RY*(2)C1	1086	0.000597325	1.006189623 Hartree
42	RY*(3)C1	1087	0.000337645	1.525040855 Hartree
43	RY*(4)C1	1088	0.000109600	1.817908641 Hartree
44	RY*(5)C1	1089	0.000023762	2.276712201 Hartree
45	RY*(6)C1	1090	0.000004338	4.481747384 Hartree
46	RY*(7)C1	1091	0.000005876	1.998467723 Hartree
47	RY*(8)C1	1092	0.000003518	2.207550708 Hartree
48	RY*(9)C1	1093	0.000011124	2.074761081 Hartree
49	RY*(10)C1	1094	0.000002194	2.152782802 Hartree
50	RY*(1)C2	1095	0.017027073	0.987593623 Hartree
51	RY*(2)C2	1096	0.005125260	1.510812697 Hartree
52	RY*(3)C2	1097	0.003089233	2.043109686 Hartree
53	RY*(4)C2	1098	0.001997398	1.919304132 Hartree
54	RY*(5)C2	1099	0.000914056	2.171061152 Hartree
55	RY*(6)C2	1100	0.000512993	1.742998381 Hartree
56	RY*(7)C2	1101	0.000261187	2.270722774 Hartree
57	RY*(8)C2	1102	0.000110370	3.830632078 Hartree
58	RY*(9)C2	1103	0.000035395	2.282364801 Hartree
59	RY*(10)C2	1104	0.000008816	2.672764426 Hartree
60	RY*(1)C3	1105	0.006346088	1.368594440 Hartree
61	RY*(2)C3	1106	0.003093749	1.060415970 Hartree
62	RY*(3)C3	1107	0.001135583	1.005136752 Hartree
63	RY*(4)C3	1108	0.000541105	1.320751414 Hartree
64	RY*(5)C3	1109	0.000130594	2.509315446 Hartree
65	RY*(6)C3	1110	0.000098304	2.259230417 Hartree
66	RY*(7)C3	1111	0.000069870	2.718512951 Hartree
67	RY*(8)C3	1112	0.000005105	2.104892102 Hartree
68	RY*(9)C3	1113	0.000010816	4.476765381 Hartree
69	RY*(10)C3	1114	0.000010163	2.517018193 Hartree
70	RY*(1)C4	1115	0.008379180	1.341875917 Hartree
71	RY*(2)C4	1116	0.004282659	1.030035286 Hartree
72	RY*(3)C4	1117	0.001049516	1.771981209 Hartree
73	RY*(4)C4	1118	0.000555504	1.493648348 Hartree
74	RY*(5)C4	1119	0.000161377	1.753710161 Hartree
75	RY*(6)C4	1120	0.000051289	2.115084449 Hartree
76	RY*(7)C4	1121	0.000015018	4.427507936 Hartree
77	RY*(8)C4	1122	0.000014133	2.100401721 Hartree
78	RY*(9)C4	1123	0.000010587	2.706827833 Hartree
79	RY*(10)C4	1124	0.000010556	2.495699677 Hartree
80	RY*(1)C5	1125	0.007568386	1.473126460 Hartree
81	RY*(2)C5	1126	0.005635798	1.384158098 Hartree
82	RY*(3)C5	1127	0.001343943	1.136522388 Hartree
83	RY*(4)C5	1128	0.000811515	2.187295643 Hartree
84	RY*(5)C5	1129	0.000296012	2.248743589 Hartree
85	RY*(6)C5	1130	0.000256128	1.593215769 Hartree
86	RY*(7)C5	1131	0.000145517	2.502008823 Hartree
87	RY*(8)C5	1132	0.000069768	2.706605434 Hartree
88	RY*(9)C5	1133	0.000025843	4.306214183 Hartree
89	RY*(10)C5	1134	0.000010119	2.719960415 Hartree
90	RY*(1)C6	1135	0.006206825	1.473417018 Hartree
91	RY*(2)C6	1136	0.003443165	0.968485275 Hartree
92	RY*(3)C6	1137	0.000921003	2.213104293 Hartree
93	RY*(4)C6	1138	0.000667637	0.924120258 Hartree
94	RY*(5)C6	1139	0.000244856	1.482300066 Hartree
95	RY*(6)C6	1140	0.000091684	2.656215655 Hartree
96	RY*(7)C6	1141	0.000011978	4.421817355 Hartree
97	RY*(8)C6	1142	0.000017842	2.617977147 Hartree
98	RY*(9)C6	1143	0.000005567	2.096810358 Hartree
99	RY*(10)C6	1144	0.000014295	2.599336514 Hartree
100	RY*(1)C7	1145	0.006142470	1.474137781 Hartree
101	RY*(2)C7	1146	0.003714136	0.891343976 Hartree
102	RY*(3)C7	1147	0.000822796	2.047929568 Hartree
103	RY*(4)C7	1148	0.000614476	1.101146577 Hartree
104	RY*(5)C7	1149	0.000247912	1.422080651 Hartree
105	RY*(6)C7	1150	0.000112782	2.713730449 Hartree
106	RY*(7)C7	1151	0.000004292	2.189936360 Hartree
107	RY*(8)C7	1152	0.000010778	4.426238197 Hartree
108	RY*(9)C7	1153	0.000005917	2.533522177 Hartree
109	RY*(10)C7	1154	0.000009120	2.500324794 Hartree
110	RY*(1)C8	1155	0.005973611	1.475917222 Hartree
111	RY*(2)C8	1156	0.003462801	0.887096063 Hartree
112	RY*(3)C8	1157	0.000874637	2.244142692 Hartree
113	RY*(4)C8	1158	0.000649880	0.899767842 Hartree
114	RY*(5)C8	1159	0.000177502	1.526744164 Hartree
115	RY*(6)C8	1160	0.000117026	2.702217412 Hartree
116	RY*(7)C8	1161	0.000002832	2.137155488 Hartree
117	RY*(8)C8	1162	0.000008730	4.336864519 Hartree
118	RY*(9)C8	1163	0.000005283	2.493929453 Hartree
119	RY*(10)C8	1164	0.000011599	2.561429217 Hartree
120	RY*(1)C9	1165	0.006289719	1.483404245 Hartree
121	RY*(2)C9	1166	0.003490464	0.907918627 Hartree
122	RY*(3)C9	1167	0.000817198	2.090628719 Hartree
123	RY*(4)C9	1168	0.000523203	1.083636601 Hartree
124	RY*(5)C9	1169	0.000224924	1.426882291 Hartree
125	RY*(6)C9	1170	0.000120132	2.714948941 Hartree
126	RY*(7)C9	1171	0.000010793	4.424168651 Hartree
127	RY*(8)C9	1172	0.000002045	2.082716047 Hartree
128	RY*(9)C9	1173	0.000006374	2.571766111 Hartree
129	RY*(10)C9	1174	0.000011520	2.572872190 Hartree
130	RY*(1)C10	1175	0.006117139	1.484896642 Hartree
131	RY*(2)C10	1176	0.003991591	0.983093236 Hartree
132	RY*(3)C10	1177	0.000990785	1.609383013 Hartree
133	RY*(4)C10	1178	0.000639875	1.550107792 Hartree
134	RY*(5)C10	1179	0.000218970	1.526642173 Hartree
135	RY*(6)C10	1180	0.000110165	2.744803786 Hartree
136	RY*(7)C10	1181	0.000036383	2.558543328 Hartree
137	RY*(8)C10	1182	0.000010856	4.360318753 Hartree
138	RY*(9)C10	1183	0.000016057	2.269953796 Hartree
139	RY*(10)C10	1184	0.000011904	2.540573442 Hartree
140	RY*(1)H11	1185	0.001240845	0.852143987 Hartree
141	RY*(1)H12	1186	0.000481313	0.721952791 Hartree
142	RY*(1)H13	1187	0.000462863	0.713045080 Hartree
143	RY*(1)H14	1188	0.000497846	0.714570933 Hartree
144	RY*(1)H15	1189	0.000651021	0.725200850 Hartree
145	RY*(1)H16	1190	0.000945819	0.766729293 Hartree
146	RY*(1)H17	1191	0.000724735	0.764545723 Hartree
147	RY*(1)O18	1192	0.003578263	1.667111335 Hartree
148	RY*(2)O18	1193	0.000385761	1.863821006 Hartree
149	RY*(3)O18	1194	0.000276826	1.692778834 Hartree
150	RY*(4)O18	1195	0.000214082	1.598175841 Hartree
151	RY*(5)O18	1196	0.000050873	2.319808372 Hartree
152	RY*(6)O18	1197	0.000010121	3.266708249 Hartree
153	RY*(7)O18	1198	0.000006529	2.140869915 Hartree
154	RY*(8)O18	1199	0.000014014	3.194274272 Hartree
155	RY*(9)O18	1200	0.000001678	2.180995599 Hartree
156	RY*(10)O18	1201	0.000004482	2.367257973 Hartree
157	RY*(1)H19	1202	0.001023607	0.809740910 Hartree
158	RY*(1)H20	1203	0.000587175	0.814642287 Hartree
159	RY*(1)H21	1204	0.000586182	0.824388970 Hartree
160	BD*(1)C1-C2		0.038280746	0.645786831 Hartree
161	BD*(1)C1-H19		0.003411192	0.722573476 Hartree
162	BD*(1)C1-H20		0.004549481	0.693893360 Hartree
163	BD*(1)C1-H21		0.004410283	0.689114779 Hartree
164	BD*(1)C2-C3		0.048195835	0.716248367 Hartree
165	BD*(1)C2-O18		0.012306322	0.876703384 Hartree
166	BD*(2)C2-O18		0.102861469	0.219889248 Hartree
167	BD*(1)C3-C4		0.012114051	0.919932776 Hartree
168	BD*(2)C3-C4		0.077447796	0.230605650 Hartree
169	BD*(1)C3-H17		0.009159564	0.730143492 Hartree
170	BD*(1)C4-C5		0.022335833	0.764336575 Hartree
171	BD*(1)C4-H16		0.008816958	0.723306522 Hartree
172	BD*(1)C5-C6		0.019211777	0.842627374 Hartree
173	BD*(1)C5-C10		0.022076532	0.859584015 Hartree
174	BD*(2)C5-C10		0.352422773	0.192959459 Hartree
175	BD*(1)C6-C7		0.012893058	0.872347650 Hartree
176	BD*(2)C6-C7		0.318718943	0.186944951 Hartree
177	BD*(1)C6-H15		0.009903842	0.743064637 Hartree
178	BD*(1)C7-C8		0.014203182	0.862835863 Hartree
179	BD*(1)C7-H14		0.009883822	0.754304113 Hartree
180	BD*(1)C8-C9		0.014269344	0.866414422 Hartree
181	BD*(2)C8-C9		0.324833983	0.189578438 Hartree
182	BD*(1)C8-H13		0.009788707	0.755957845 Hartree
183	BD*(1)C9-C10		0.013236128	0.876094213 Hartree
184	BD*(1)C9-H12		0.009870303	0.761633265 Hartree
185	BD*(1)C10-H11		0.015070341	0.805796760 Hartree

Quote

THOSE WITH THE GOLD MAKE THE RULES. -- PETER'S GOLDEN RULE

WebMO Job Summary

265159: cis 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

Quote