WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₉H₁₁O₂(1+)
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-499.767136441 Hartree
Dipole Moment	4.1413 Debye
Server	batch (526765)
CPU time	332.5 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	4.4264015	0.14764886113
b	0.4688841	0.01564029006
c	0.4263000	0.01421983738

Molecular Orbitals

Display Range		- / 187
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.39418 Hartree
2	-	2	-19.34806 Hartree
3	-	2	-10.46586 Hartree
4	-	2	-10.43236 Hartree
5	-	2	-10.40328 Hartree
6	-	2	-10.37474 Hartree
7	-	2	-10.37471 Hartree
8	-	2	-10.36970 Hartree
9	-	2	-10.36434 Hartree
10	-	2	-10.35302 Hartree
11	-	2	-10.34814 Hartree
12	-	2	-1.28034 Hartree
13	-	2	-1.23568 Hartree
14	-	2	-1.02721 Hartree
15	-	2	-0.95610 Hartree
16	-	2	-0.92143 Hartree
17	-	2	-0.89747 Hartree
18	-	2	-0.86248 Hartree
19	-	2	-0.80209 Hartree
20	-	2	-0.77966 Hartree
21	-	2	-0.74539 Hartree
22	-	2	-0.70003 Hartree
23	-	2	-0.69697 Hartree
24	-	2	-0.67452 Hartree
25	-	2	-0.64619 Hartree
26	-	2	-0.63480 Hartree
27	-	2	-0.61707 Hartree
28	-	2	-0.60943 Hartree
29	-	2	-0.59039 Hartree
30	-	2	-0.58957 Hartree
31	-	2	-0.56261 Hartree
32	-	2	-0.55420 Hartree
33	-	2	-0.54930 Hartree
34	-	2	-0.52729 Hartree
35	-	2	-0.52676 Hartree
36	-	2	-0.51383 Hartree
37	-	2	-0.48266 Hartree
38	-	2	-0.47853 Hartree
39	-	2	-0.42120 Hartree
40	-	2	-0.39404 Hartree
41	-	0	-0.25087 Hartree
42	-	0	-0.16036 Hartree
43	-	0	-0.12028 Hartree
44	-	0	-0.07825 Hartree
45	-	0	-0.04593 Hartree
46	-	0	-0.03467 Hartree
47	-	0	-0.02428 Hartree
48	-	0	-0.01897 Hartree
49	-	0	-0.00519 Hartree
50	-	0	0.00715 Hartree
51	-	0	0.00894 Hartree
52	-	0	0.02200 Hartree
53	-	0	0.02370 Hartree
54	-	0	0.03439 Hartree
55	-	0	0.04070 Hartree
56	-	0	0.04378 Hartree
57	-	0	0.06627 Hartree
58	-	0	0.09037 Hartree
59	-	0	0.10860 Hartree
60	-	0	0.12991 Hartree
61	-	0	0.16294 Hartree
62	-	0	0.19763 Hartree
63	-	0	0.21574 Hartree
64	-	0	0.22894 Hartree
65	-	0	0.31010 Hartree
66	-	0	0.31904 Hartree
67	-	0	0.33260 Hartree
68	-	0	0.34661 Hartree
69	-	0	0.36131 Hartree
70	-	0	0.37115 Hartree
71	-	0	0.38212 Hartree
72	-	0	0.40161 Hartree
73	-	0	0.40689 Hartree
74	-	0	0.41118 Hartree
75	-	0	0.41658 Hartree
76	-	0	0.42526 Hartree
77	-	0	0.43642 Hartree
78	-	0	0.44464 Hartree
79	-	0	0.44864 Hartree
80	-	0	0.45935 Hartree
81	-	0	0.50334 Hartree
82	-	0	0.51088 Hartree
83	-	0	0.52154 Hartree
84	-	0	0.52491 Hartree
85	-	0	0.56752 Hartree
86	-	0	0.60048 Hartree
87	-	0	0.62767 Hartree
88	-	0	0.64026 Hartree
89	-	0	0.66987 Hartree
90	-	0	0.68340 Hartree
91	-	0	0.69194 Hartree
92	-	0	0.69216 Hartree
93	-	0	0.69893 Hartree
94	-	0	0.71721 Hartree
95	-	0	0.72151 Hartree
96	-	0	0.73240 Hartree
97	-	0	0.74667 Hartree
98	-	0	0.76576 Hartree
99	-	0	0.79315 Hartree
100	-	0	0.80147 Hartree
101	-	0	0.81665 Hartree
102	-	0	0.82227 Hartree
103	-	0	0.82738 Hartree
104	-	0	0.82931 Hartree
105	-	0	0.87441 Hartree
106	-	0	0.89570 Hartree
107	-	0	0.89794 Hartree
108	-	0	0.93080 Hartree
109	-	0	0.99541 Hartree
110	-	0	1.01925 Hartree
111	-	0	1.05010 Hartree
112	-	0	1.06933 Hartree
113	-	0	1.07285 Hartree
114	-	0	1.11974 Hartree
115	-	0	1.13231 Hartree
116	-	0	1.16655 Hartree
117	-	0	1.20351 Hartree
118	-	0	1.20476 Hartree
119	-	0	1.21573 Hartree
120	-	0	1.23032 Hartree
121	-	0	1.28373 Hartree
122	-	0	1.28752 Hartree
123	-	0	1.29770 Hartree
124	-	0	1.33228 Hartree
125	-	0	1.33523 Hartree
126	-	0	1.37785 Hartree
127	-	0	1.43376 Hartree
128	-	0	1.44226 Hartree
129	-	0	1.53033 Hartree
130	-	0	1.58218 Hartree
131	-	0	1.61975 Hartree
132	-	0	1.64191 Hartree
133	-	0	1.70339 Hartree
134	-	0	1.70406 Hartree
135	-	0	1.72818 Hartree
136	-	0	1.74073 Hartree
137	-	0	1.75276 Hartree
138	-	0	1.79853 Hartree
139	-	0	1.80543 Hartree
140	-	0	1.81524 Hartree
141	-	0	1.82355 Hartree
142	-	0	1.87058 Hartree
143	-	0	1.89532 Hartree
144	-	0	1.91397 Hartree
145	-	0	1.91874 Hartree
146	-	0	1.94971 Hartree
147	-	0	1.96079 Hartree
148	-	0	1.97665 Hartree
149	-	0	1.99650 Hartree
150	-	0	2.04576 Hartree
151	-	0	2.06841 Hartree
152	-	0	2.09862 Hartree
153	-	0	2.09914 Hartree
154	-	0	2.10269 Hartree
155	-	0	2.14583 Hartree
156	-	0	2.15414 Hartree
157	-	0	2.16388 Hartree
158	-	0	2.19407 Hartree
159	-	0	2.23442 Hartree
160	-	0	2.32917 Hartree
161	-	0	2.34765 Hartree
162	-	0	2.38277 Hartree
163	-	0	2.41619 Hartree
164	-	0	2.47655 Hartree
165	-	0	2.50009 Hartree
166	-	0	2.51884 Hartree
167	-	0	2.53369 Hartree
168	-	0	2.60200 Hartree
169	-	0	2.62778 Hartree
170	-	0	2.67023 Hartree
171	-	0	2.74334 Hartree
172	-	0	2.78851 Hartree
173	-	0	2.82458 Hartree
174	-	0	2.95348 Hartree
175	-	0	3.07166 Hartree
176	-	0	3.25273 Hartree
177	-	0	3.80592 Hartree
178	-	0	3.87375 Hartree
179	-	0	3.92596 Hartree
180	-	0	3.95980 Hartree
181	-	0	4.02142 Hartree
182	-	0	4.09009 Hartree
183	-	0	4.11280 Hartree
184	-	0	4.15524 Hartree
185	-	0	4.22000 Hartree
186	-	0	4.34212 Hartree
187	-	0	4.59703 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.33459
2	O	-0.45878
3	C	0.43951
4	C	-0.31874
5	C	-0.11630
6	C	-0.20510
7	C	-0.13872
8	C	-0.25910
9	H	0.28241
10	H	0.27433
11	C	0.37791
12	O	-0.43796
13	C	-0.31732
14	H	0.25601
15	H	0.25600
16	H	0.22473
17	H	0.22390
18	H	0.26279
19	H	0.27143
20	H	0.25989
21	H	0.22882
22	H	0.22885

Natural Atomic Orbitals

Display Range		- / 187
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999993815	-10.374701479 Hartree
2	C1 Val(2s)	1.127148703	-0.363017951 Hartree
3	C1 Ryd(3s)	0.001149451	1.013744763 Hartree
4	C1 Ryd(4s)	0.000023064	4.083161478 Hartree
5	C1 Val(2p)	0.951711080	-0.215998148 Hartree
6	C1 Ryd(3p)	0.002577481	0.573136411 Hartree
7	C1 Val(2p)	1.002517384	-0.211286081 Hartree
8	C1 Ryd(3p)	0.002903378	0.461891467 Hartree
9	C1 Val(2p)	1.239766301	-0.233900390 Hartree
10	C1 Ryd(3p)	0.000266533	0.468362090 Hartree
11	C1 Ryd(3d)	0.002015842	2.096290312 Hartree
12	C1 Ryd(3d)	0.000469822	1.638618095 Hartree
13	C1 Ryd(3d)	0.001878062	2.020858752 Hartree
14	C1 Ryd(3d)	0.000828852	1.810474124 Hartree
15	C1 Ryd(3d)	0.001337929	1.969887889 Hartree
16	O2 Cor(1s)	1.999997683	-19.347999205 Hartree
17	O2 Val(2s)	1.585943907	-0.856884331 Hartree
18	O2 Ryd(3s)	0.000845714	2.151253821 Hartree
19	O2 Ryd(4s)	0.000040049	3.430116992 Hartree
20	O2 Val(2p)	1.398566892	-0.446459791 Hartree
21	O2 Ryd(3p)	0.000762718	1.270534043 Hartree
22	O2 Val(2p)	1.723775741	-0.472249644 Hartree
23	O2 Ryd(3p)	0.002670810	1.148561764 Hartree
24	O2 Val(2p)	1.735529314	-0.462729501 Hartree
25	O2 Ryd(3p)	0.002002399	0.911051298 Hartree
26	O2 Ryd(3d)	0.002394718	2.290543842 Hartree
27	O2 Ryd(3d)	0.000830842	1.815062854 Hartree
28	O2 Ryd(3d)	0.001750079	1.697150162 Hartree
29	O2 Ryd(3d)	0.002135945	2.188246796 Hartree
30	O2 Ryd(3d)	0.001533040	2.002042932 Hartree
31	C3 Cor(1s)	1.999995409	-10.432324536 Hartree
32	C3 Val(2s)	0.848764395	-0.247183333 Hartree
33	C3 Ryd(3s)	0.001588286	1.056163280 Hartree
34	C3 Ryd(4s)	0.000140006	3.771791033 Hartree
35	C3 Val(2p)	0.781937904	-0.142285880 Hartree
36	C3 Ryd(3p)	0.006794499	0.819971475 Hartree
37	C3 Val(2p)	1.058245773	-0.169786541 Hartree
38	C3 Ryd(3p)	0.005661470	0.813172500 Hartree
39	C3 Val(2p)	0.850240628	-0.275338748 Hartree
40	C3 Ryd(3p)	0.000398091	0.491362527 Hartree
41	C3 Ryd(3d)	0.001717992	2.377510802 Hartree
42	C3 Ryd(3d)	0.002061747	1.833042515 Hartree
43	C3 Ryd(3d)	0.000767211	1.763742875 Hartree
44	C3 Ryd(3d)	0.001659752	2.284742971 Hartree
45	C3 Ryd(3d)	0.000518730	2.178626520 Hartree
46	C4 Cor(1s)	1.999996211	-10.352993073 Hartree
47	C4 Val(2s)	0.973859231	-0.259550562 Hartree
48	C4 Ryd(3s)	0.000727347	1.056160413 Hartree
49	C4 Ryd(4s)	0.000064608	3.926806761 Hartree
50	C4 Val(2p)	1.136203491	-0.185747455 Hartree
51	C4 Ryd(3p)	0.003761712	0.790776148 Hartree
52	C4 Val(2p)	1.142883767	-0.193937450 Hartree
53	C4 Ryd(3p)	0.004291893	0.853124422 Hartree
54	C4 Val(2p)	1.052782053	-0.269348427 Hartree
55	C4 Ryd(3p)	0.000764772	0.479225339 Hartree
56	C4 Ryd(3d)	0.000948968	2.201867127 Hartree
57	C4 Ryd(3d)	0.000445810	1.719841954 Hartree
58	C4 Ryd(3d)	0.000360014	1.690106758 Hartree
59	C4 Ryd(3d)	0.000856014	2.269435997 Hartree
60	C4 Ryd(3d)	0.000789716	2.114205419 Hartree
61	C5 Cor(1s)	1.999996293	-10.374667896 Hartree
62	C5 Val(2s)	0.966540459	-0.260605363 Hartree
63	C5 Ryd(3s)	0.000616235	1.158095435 Hartree
64	C5 Ryd(4s)	0.000051103	3.822419444 Hartree
65	C5 Val(2p)	1.068366008	-0.168177821 Hartree
66	C5 Ryd(3p)	0.003635496	0.639897508 Hartree
67	C5 Val(2p)	1.177375438	-0.206805237 Hartree
68	C5 Ryd(3p)	0.004970947	0.950496128 Hartree
69	C5 Val(2p)	0.890775594	-0.269452389 Hartree
70	C5 Ryd(3p)	0.000335244	0.462056021 Hartree
71	C5 Ryd(3d)	0.000953733	2.195433502 Hartree
72	C5 Ryd(3d)	0.000760617	1.763376317 Hartree
73	C5 Ryd(3d)	0.000295796	1.638714033 Hartree
74	C5 Ryd(3d)	0.000888739	2.254050262 Hartree
75	C5 Ryd(3d)	0.000739253	2.104037282 Hartree
76	C6 Cor(1s)	1.999996536	-10.369677387 Hartree
77	C6 Val(2s)	0.897563792	-0.239922839 Hartree
78	C6 Ryd(3s)	0.000522368	0.869272132 Hartree
79	C6 Ryd(4s)	0.000097547	4.084652363 Hartree
80	C6 Val(2p)	1.081434232	-0.197641752 Hartree
81	C6 Ryd(3p)	0.005345966	1.054865998 Hartree
82	C6 Val(2p)	1.108609892	-0.191751158 Hartree
83	C6 Ryd(3p)	0.004621546	0.945553905 Hartree
84	C6 Val(2p)	1.103054507	-0.277649077 Hartree
85	C6 Ryd(3p)	0.000779401	0.531113350 Hartree
86	C6 Ryd(3d)	0.000640410	2.342631813 Hartree
87	C6 Ryd(3d)	0.000410814	1.750798784 Hartree
88	C6 Ryd(3d)	0.000627525	1.748327825 Hartree
89	C6 Ryd(3d)	0.000863905	2.323713697 Hartree
90	C6 Ryd(3d)	0.000532424	2.141011779 Hartree
91	C7 Cor(1s)	1.999996193	-10.364310199 Hartree
92	C7 Val(2s)	0.968997572	-0.251210838 Hartree
93	C7 Ryd(3s)	0.000554816	1.151540156 Hartree
94	C7 Ryd(4s)	0.000051434	3.843485720 Hartree
95	C7 Val(2p)	1.132635301	-0.177273838 Hartree
96	C7 Ryd(3p)	0.004896382	0.777697148 Hartree
97	C7 Val(2p)	1.120141861	-0.180650503 Hartree
98	C7 Ryd(3p)	0.004405856	0.820511331 Hartree
99	C7 Val(2p)	0.902920608	-0.261113002 Hartree
100	C7 Ryd(3p)	0.000546816	0.472818559 Hartree
101	C7 Ryd(3d)	0.001017264	2.212041056 Hartree
102	C7 Ryd(3d)	0.000682487	1.730388183 Hartree
103	C7 Ryd(3d)	0.000325538	1.689463101 Hartree
104	C7 Ryd(3d)	0.000811904	2.248684699 Hartree
105	C7 Ryd(3d)	0.000735925	2.116291622 Hartree
106	C8 Cor(1s)	1.999996145	-10.348115272 Hartree
107	C8 Val(2s)	0.980279433	-0.255321310 Hartree
108	C8 Ryd(3s)	0.000874454	1.068823412 Hartree
109	C8 Ryd(4s)	0.000060659	3.929040975 Hartree
110	C8 Val(2p)	1.074239584	-0.159276210 Hartree
111	C8 Ryd(3p)	0.005211222	0.646016433 Hartree
112	C8 Val(2p)	1.188380873	-0.200595897 Hartree
113	C8 Ryd(3p)	0.004992626	0.941645050 Hartree
114	C8 Val(2p)	1.001001677	-0.259070327 Hartree
115	C8 Ryd(3p)	0.000596972	0.478720247 Hartree
116	C8 Ryd(3d)	0.001076328	2.217098663 Hartree
117	C8 Ryd(3d)	0.000445634	1.772894536 Hartree
118	C8 Ryd(3d)	0.000445507	1.651507897 Hartree
119	C8 Ryd(3d)	0.000725375	2.226146937 Hartree
120	C8 Ryd(3d)	0.000768678	2.115736071 Hartree
121	H9 Val(1s)	0.716655794	-0.011863351 Hartree
122	H9 Ryd(2s)	0.000932734	0.453127117 Hartree
123	H10 Val(1s)	0.724634094	-0.022923300 Hartree
124	H10 Ryd(2s)	0.001034688	0.450504860 Hartree
125	C11 Cor(1s)	1.999995536	-10.465826142 Hartree
126	C11 Val(2s)	0.939193011	-0.320713067 Hartree
127	C11 Ryd(3s)	0.003685646	0.948898713 Hartree
128	C11 Ryd(4s)	0.000190702	3.570482548 Hartree
129	C11 Val(2p)	0.914120754	-0.177661712 Hartree
130	C11 Ryd(3p)	0.002277534	0.553447020 Hartree
131	C11 Val(2p)	0.994406447	-0.217393242 Hartree
132	C11 Ryd(3p)	0.006695512	0.785396447 Hartree
133	C11 Val(2p)	0.753345174	-0.312208959 Hartree
134	C11 Ryd(3p)	0.001033352	0.400238780 Hartree
135	C11 Ryd(3d)	0.002012026	2.208900679 Hartree
136	C11 Ryd(3d)	0.001745842	1.771848407 Hartree
137	C11 Ryd(3d)	0.000784270	1.657668370 Hartree
138	C11 Ryd(3d)	0.001923197	2.266264292 Hartree
139	C11 Ryd(3d)	0.000677422	2.054150248 Hartree
140	O12 Cor(1s)	1.999997703	-19.394122920 Hartree
141	O12 Val(2s)	1.589476785	-0.906240444 Hartree
142	O12 Ryd(3s)	0.000900283	1.776607795 Hartree
143	O12 Ryd(4s)	0.000048403	3.481337341 Hartree
144	O12 Val(2p)	1.416052176	-0.485768873 Hartree
145	O12 Ryd(3p)	0.000938394	1.324882752 Hartree
146	O12 Val(2p)	1.740786704	-0.521770579 Hartree
147	O12 Ryd(3p)	0.002725725	1.008321767 Hartree
148	O12 Val(2p)	1.676132671	-0.504244620 Hartree
149	O12 Ryd(3p)	0.001717357	0.826766708 Hartree
150	O12 Ryd(3d)	0.002840565	2.306078652 Hartree
151	O12 Ryd(3d)	0.000361866	1.746310139 Hartree
152	O12 Ryd(3d)	0.002635035	1.685770828 Hartree
153	O12 Ryd(3d)	0.001786670	2.057609781 Hartree
154	O12 Ryd(3d)	0.001560567	1.945959857 Hartree
155	C13 Cor(1s)	1.999993756	-10.403243818 Hartree
156	C13 Val(2s)	1.139009531	-0.395187778 Hartree
157	C13 Ryd(3s)	0.001046647	0.975738468 Hartree
158	C13 Ryd(4s)	0.000024544	4.057379124 Hartree
159	C13 Val(2p)	0.686861898	-0.220099713 Hartree
160	C13 Ryd(3p)	0.002324030	0.415972828 Hartree
161	C13 Val(2p)	1.215529966	-0.257763329 Hartree
162	C13 Ryd(3p)	0.002227454	0.443296886 Hartree
163	C13 Val(2p)	1.263643353	-0.262980841 Hartree
164	C13 Ryd(3p)	0.000319678	0.438220215 Hartree
165	C13 Ryd(3d)	0.000703536	1.806180707 Hartree
166	C13 Ryd(3d)	0.001255788	1.822056045 Hartree
167	C13 Ryd(3d)	0.000888513	1.791985771 Hartree
168	C13 Ryd(3d)	0.001964359	2.036691712 Hartree
169	C13 Ryd(3d)	0.001524042	1.944407644 Hartree
170	H14 Val(1s)	0.743446368	-0.045553245 Hartree
171	H14 Ryd(2s)	0.000541933	0.469344158 Hartree
172	H15 Val(1s)	0.743456856	-0.045567655 Hartree
173	H15 Ryd(2s)	0.000542287	0.469352639 Hartree
174	H16 Val(1s)	0.774447809	-0.077264063 Hartree
175	H16 Ryd(2s)	0.000817344	0.516966687 Hartree
176	H17 Val(1s)	0.774554831	-0.104316246 Hartree
177	H17 Ryd(2s)	0.001543698	0.458172291 Hartree
178	H18 Val(1s)	0.736345111	-0.043279925 Hartree
179	H18 Ryd(2s)	0.000869440	0.437950565 Hartree
180	H19 Val(1s)	0.727894159	-0.029720593 Hartree
181	H19 Ryd(2s)	0.000671072	0.495897979 Hartree
182	H20 Val(1s)	0.739834740	-0.012602882 Hartree
183	H20 Ryd(2s)	0.000277360	0.485349900 Hartree
184	H21 Val(1s)	0.770118080	-0.047484723 Hartree
185	H21 Ryd(2s)	0.001059430	0.527780873 Hartree
186	H22 Val(1s)	0.770086699	-0.047451088 Hartree
187	H22 Ryd(2s)	0.001059066	0.527667735 Hartree

Natural Hybrid Orbitals

Display Range		- / 187
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999993815	-10.374701479 Hartree
2	CR(1)O2 s(100.00%)	1.999997683	-19.347999205 Hartree
3	CR(1)C3 s(100.00%)	1.999995409	-10.432324536 Hartree
4	CR(1)C4 s(100.00%)	1.999996211	-10.352993073 Hartree
5	CR(1)C5 s(100.00%)	1.999996293	-10.374667896 Hartree
6	CR(1)C6 s(100.00%)	1.999996536	-10.369677387 Hartree
7	CR(1)C7 s(100.00%)	1.999996193	-10.364310199 Hartree
8	CR(1)C8 s(100.00%)	1.999996145	-10.348115272 Hartree
9	CR(1)C11 s(100.00%)	1.999995536	-10.465826142 Hartree
10	CR(1)O12 s(100.00%)	1.999997703	-19.394122920 Hartree
11	CR(1)C13 s(100.00%)	1.999993756	-10.403243818 Hartree
12	LP(1)O2 s(36.24%)p1.76(63.67%)d0.00(0.09%)	1.963042177	-0.622798009 Hartree
13	LP(2)O2 s(0.00%)p1.00(99.87%)d0.00(0.13%)	1.737848284	-0.463868476 Hartree
14	LP(1)O12 s(34.66%)p1.88(65.25%)d0.00(0.09%)	1.962294805	-0.662652300 Hartree
15	LP(2)O12 s(0.00%)p1.00(99.84%)d0.00(0.16%)	1.678801889	-0.505161761 Hartree
16	BD(1)C1(O2) 1s(18.24%)p4.47(81.50%)d0.01(0.26%)	0.600854337	-0.175642253 Hartree
17	BD(1)O2(C1) 2s(28.24%)p2.54(71.64%)d0.00(0.12%)	1.399495789	-0.568354941 Hartree
18	BD(1)C1(H20) 1s(27.10%)p2.69(72.81%)d0.00(0.09%)	1.256872730	-0.266170600 Hartree
19	BD(1)H20(C1) 20s(100.00%)	0.739834503	-0.012272094 Hartree
20	BD(1)C1(H21) 1s(27.37%)p2.65(72.54%)d0.00(0.10%)	1.235980280	-0.274745716 Hartree
21	BD(1)H21(C1) 21s(100.00%)	0.770113278	-0.046040158 Hartree
22	BD(1)C1(H22) 1s(27.36%)p2.65(72.54%)d0.00(0.10%)	1.236004341	-0.274740239 Hartree
23	BD(1)H22(C1) 22s(100.00%)	0.770081895	-0.046006196 Hartree
24	BD(1)O2(C3) 2s(35.47%)p1.81(64.37%)d0.00(0.16%)	1.352079826	-0.582406731 Hartree
25	BD(1)C3(O2) 3s(26.62%)p2.75(73.19%)d0.01(0.19%)	0.665678719	-0.139129908 Hartree
26	BD(1)C3(C4) 3s(37.55%)p1.66(62.40%)d0.00(0.05%)	1.011682881	-0.202810069 Hartree
27	BD(1)C4(C3) 4s(32.95%)p2.03(66.97%)d0.00(0.08%)	1.000986584	-0.187821401 Hartree
28	BD(1)C3(C8) 3s(35.62%)p1.81(64.33%)d0.00(0.05%)	1.017097275	-0.202416637 Hartree
29	BD(1)C8(C3) 8s(32.68%)p2.06(67.24%)d0.00(0.08%)	0.982729455	-0.180206697 Hartree
30	BD(1)C4(C5) 4s(36.48%)p1.74(63.45%)d0.00(0.07%)	0.994400294	-0.153372063 Hartree
31	BD(1)C5(C4) 5s(36.52%)p1.74(63.42%)d0.00(0.06%)	0.994562807	-0.157458904 Hartree
32	BD(2)C4(C5) 4s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.053319830	-0.268902937 Hartree
33	BD(2)C5(C4) 5s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.891000495	-0.268279617 Hartree
34	BD(1)C4(H19) 4s(30.49%)p2.28(69.44%)d0.00(0.07%)	1.262355844	-0.280305273 Hartree
35	BD(1)H19(C4) 19s(100.00%)	0.727892826	-0.028969874 Hartree
36	BD(1)C5(C6) 5s(33.96%)p1.94(65.97%)d0.00(0.07%)	0.965874271	-0.173297933 Hartree
37	BD(1)C6(C5) 6s(33.25%)p2.01(66.70%)d0.00(0.05%)	1.028406779	-0.201237095 Hartree
38	BD(1)C5(H18) 5s(29.44%)p2.39(70.49%)d0.00(0.07%)	1.256261860	-0.288281090 Hartree
39	BD(1)H18(C5) 18s(100.00%)	0.736342256	-0.042218693 Hartree
40	BD(1)C6(C7) 6s(33.78%)p1.96(66.18%)d0.00(0.04%)	1.037903350	-0.205380337 Hartree
41	BD(1)C7(C6) 7s(33.21%)p2.01(66.73%)d0.00(0.07%)	0.960857452	-0.165866470 Hartree
42	BD(1)C6(C11) 6s(32.89%)p2.04(67.05%)d0.00(0.06%)	1.023066541	-0.216048457 Hartree
43	BD(1)C11(C6) 11s(40.24%)p1.48(59.69%)d0.00(0.06%)	0.978825129	-0.197169764 Hartree
44	BD(2)C6(C11) 6s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.103143230	-0.277705424 Hartree
45	BD(2)C11(C6) 11s(0.00%)p1.00(99.91%)d0.00(0.09%)	0.753249308	-0.311064170 Hartree
46	BD(1)C7(C8) 7s(36.68%)p1.72(63.25%)d0.00(0.07%)	0.997566538	-0.147103851 Hartree
47	BD(1)C8(C7) 8s(36.74%)p1.72(63.19%)d0.00(0.07%)	0.992153896	-0.143593536 Hartree
48	BD(2)C7(C8) 7s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.903281165	-0.260379397 Hartree
49	BD(2)C8(C7) 8s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.001616658	-0.258898668 Hartree
50	BD(1)C7(H10) 7s(30.03%)p2.33(69.90%)d0.00(0.07%)	1.267750236	-0.279676700 Hartree
51	BD(1)H10(C7) 10s(100.00%)	0.724630292	-0.021677994 Hartree
52	BD(1)C8(H9) 8s(30.52%)p2.27(69.41%)d0.00(0.06%)	1.273177648	-0.272855139 Hartree
53	BD(1)H9(C8) 9s(100.00%)	0.716652410	-0.010671754 Hartree
54	BD(1)C11(O12) 11s(27.09%)p2.68(72.68%)d0.01(0.23%)	0.638572784	-0.146107170 Hartree
55	BD(1)O12(C11) 12s(36.73%)p1.72(63.09%)d0.00(0.18%)	1.367588110	-0.633167215 Hartree
56	BD(1)C11(H17) 11s(32.77%)p2.05(67.14%)d0.00(0.09%)	1.238676214	-0.339319003 Hartree
57	BD(1)H17(C11) 17s(100.00%)	0.774531043	-0.101397902 Hartree
58	BD(1)O12(C13) 12s(28.56%)p2.50(71.32%)d0.00(0.12%)	1.423194591	-0.614724409 Hartree
59	BD(1)C13(O12) 13s(17.20%)p4.80(82.53%)d0.02(0.27%)	0.573894823	-0.207049241 Hartree
60	BD(1)C13(H14) 13s(27.53%)p2.63(72.37%)d0.00(0.10%)	1.253195678	-0.296444473 Hartree
61	BD(1)H14(C13) 14s(100.00%)	0.743445050	-0.044777031 Hartree
62	BD(1)C13(H15) 13s(27.53%)p2.63(72.37%)d0.00(0.10%)	1.253193061	-0.296450044 Hartree
63	BD(1)H15(C13) 15s(100.00%)	0.743455536	-0.044790812 Hartree
64	BD(1)C13(H16) 13s(27.84%)p2.59(72.06%)d0.00(0.10%)	1.232392299	-0.302662780 Hartree
65	BD(1)H16(C13) 16s(100.00%)	0.774445354	-0.076248097 Hartree
66	RY(1)C1 s(20.00%)p2.90(58.01%)d1.10(21.98%)	0.850314679	-0.276289986 Hartree
67	RY(2)C1 s(2.15%)p44.43(95.49%)d1.10(2.36%)	0.001934112	0.980786003 Hartree
68	RY(3)C1 s(0.00%)p1.00(10.30%)d8.71(89.70%)	0.001449503	0.576275565 Hartree
69	RY(4)C1 s(8.57%)p1.63(13.99%)d9.04(77.44%)	0.001007461	1.733873462 Hartree
70	RY(5)C1 s(0.00%)p1.00(88.10%)d0.14(11.90%)	0.000280314	1.661729968 Hartree
71	RY(6)C1 s(8.07%)p0.14(1.17%)d11.25(90.77%)	0.000184616	0.599567305 Hartree
72	RY(7)C1 s(64.28%)p0.06(3.81%)d0.50(31.91%)	0.000019707	2.012186639 Hartree
73	RY(8)C1 s(0.00%)p1.00(1.73%)d56.92(98.27%)	0.000003871	3.106829836 Hartree
74	RY(9)C1 s(53.93%)p0.37(19.74%)d0.49(26.33%)	0.000000799	1.788204168 Hartree
75	RY(10)C1 s(42.94%)p0.19(8.28%)d1.14(48.78%)	0.000001696	1.148299680 Hartree
76	RY(1)O2 s(17.73%)p4.24(75.27%)d0.39(7.00%)	0.000000114	2.495768993 Hartree
77	RY(2)O2 s(0.00%)p1.00(97.61%)d0.02(2.39%)	0.003066465	1.006255398 Hartree
78	RY(3)O2 s(20.50%)p3.04(62.27%)d0.84(17.23%)	0.002048269	0.905496315 Hartree
79	RY(4)O2 s(0.00%)p1.00(0.20%)d99.99(99.80%)	0.000696247	1.782097412 Hartree
80	RY(5)O2 s(52.91%)p0.85(44.73%)d0.04(2.36%)	0.000204925	1.806083107 Hartree
81	RY(6)O2 s(22.86%)p0.36(8.17%)d3.02(68.97%)	0.000177854	1.992444342 Hartree
82	RY(7)O2 s(70.05%)p0.03(2.00%)d0.40(27.95%)	0.000071886	2.291372810 Hartree
83	RY(8)O2 s(10.51%)p0.63(6.61%)d7.88(82.88%)	0.000020612	3.222529515 Hartree
84	RY(9)O2 s(0.00%)p1.00(2.33%)d41.99(97.67%)	0.000012543	2.252283937 Hartree
85	RY(10)O2 s(5.49%)p0.23(1.27%)d16.99(93.24%)	0.000011239	1.712831113 Hartree
86	RY(1)C3 s(2.04%)p46.48(94.96%)d1.47(3.00%)	0.000006052	1.932275445 Hartree
87	RY(2)C3 s(0.31%)p99.99(82.48%)d56.34(17.21%)	0.006707703	0.834428773 Hartree
88	RY(3)C3 s(0.00%)p1.00(1.26%)d78.47(98.74%)	0.003648928	1.149430767 Hartree
89	RY(4)C3 s(45.52%)p0.04(1.80%)d1.16(52.69%)	0.002196309	1.832083205 Hartree
90	RY(5)C3 s(0.00%)p1.00(0.55%)d99.99(99.45%)	0.001751461	1.762274595 Hartree
91	RY(6)C3 s(0.08%)p99.99(97.95%)d24.18(1.97%)	0.000658218	1.742116318 Hartree
92	RY(7)C3 s(28.57%)p0.49(13.88%)d2.01(57.55%)	0.000298483	0.518181526 Hartree
93	RY(8)C3 s(63.22%)p0.05(3.20%)d0.53(33.58%)	0.000293876	1.650116838 Hartree
94	RY(9)C3 s(48.81%)p0.07(3.40%)d0.98(47.79%)	0.000131855	2.569938551 Hartree
95	RY(10)C3 s(11.66%)p0.05(0.63%)d7.52(87.71%)	0.000032367	3.073886241 Hartree
96	RY(1)C4 s(0.14%)p99.99(92.74%)d50.79(7.12%)	0.000003729	2.243721781 Hartree
97	RY(2)C4 s(0.11%)p99.99(99.09%)d7.28(0.80%)	0.003871392	1.109443551 Hartree
98	RY(3)C4 s(0.00%)p1.00(95.36%)d0.05(4.64%)	0.002344871	0.682143680 Hartree
99	RY(4)C4 s(0.00%)p1.00(2.27%)d43.14(97.73%)	0.000702879	0.521223142 Hartree
100	RY(5)C4 s(83.76%)p0.00(0.14%)d0.19(16.10%)	0.000307259	1.739776984 Hartree
101	RY(6)C4 s(56.32%)p0.02(1.14%)d0.76(42.54%)	0.000299833	1.135090756 Hartree
102	RY(7)C4 s(28.76%)p0.05(1.37%)d2.43(69.86%)	0.000058729	3.074261240 Hartree
103	RY(8)C4 s(0.00%)p1.00(2.43%)d40.13(97.57%)	0.000046204	2.418230647 Hartree
104	RY(9)C4 s(29.01%)p0.19(5.60%)d2.25(65.40%)	0.000022682	1.627765723 Hartree
105	RY(10)C4 s(1.96%)p0.04(0.07%)d50.01(97.97%)	0.000021443	2.593034601 Hartree
106	RY(1)C5 s(0.03%)p99.99(93.26%)d99.99(6.71%)	0.000001552	2.182397794 Hartree
107	RY(2)C5 s(0.27%)p99.99(97.61%)d7.70(2.11%)	0.004739191	1.121067566 Hartree
108	RY(3)C5 s(0.00%)p1.00(8.14%)d11.28(91.86%)	0.002341913	0.638731115 Hartree
109	RY(4)C5 s(0.00%)p1.00(82.19%)d0.22(17.81%)	0.000845705	1.669449089 Hartree
110	RY(5)C5 s(88.26%)p0.01(0.57%)d0.13(11.17%)	0.000312896	0.645193053 Hartree
111	RY(6)C5 s(18.89%)p0.11(1.99%)d4.19(79.12%)	0.000228853	1.077464049 Hartree
112	RY(7)C5 s(61.60%)p0.04(2.68%)d0.58(35.72%)	0.000069649	2.144762004 Hartree
113	RY(8)C5 s(19.70%)p0.20(3.93%)d3.88(76.37%)	0.000040141	3.226292521 Hartree
114	RY(9)C5 s(0.00%)p1.00(9.73%)d9.28(90.27%)	0.000014502	2.614249346 Hartree
115	RY(10)C5 s(11.31%)p0.01(0.09%)d7.83(88.59%)	0.000008152	1.548331560 Hartree
116	RY(1)C6 s(0.46%)p99.99(96.42%)d6.76(3.12%)	0.000004228	2.285312361 Hartree
117	RY(2)C6 s(0.88%)p99.99(92.59%)d7.40(6.53%)	0.006029972	1.083473924 Hartree
118	RY(3)C6 s(0.00%)p1.00(92.25%)d0.08(7.75%)	0.004144794	1.140522566 Hartree
119	RY(4)C6 s(0.00%)p1.00(3.85%)d24.99(96.15%)	0.000780817	0.628199188 Hartree
120	RY(5)C6 s(92.85%)p0.02(2.18%)d0.05(4.97%)	0.000598473	1.699262624 Hartree
121	RY(6)C6 s(0.00%)p1.00(3.92%)d24.50(96.08%)	0.000408852	0.948814411 Hartree
122	RY(7)C6 s(54.91%)p0.04(2.24%)d0.78(42.85%)	0.000349726	1.702833601 Hartree
123	RY(8)C6 s(8.88%)p0.30(2.63%)d9.96(88.49%)	0.000147492	3.180320787 Hartree
124	RY(9)C6 s(36.49%)p0.11(3.86%)d1.63(59.65%)	0.000095011	2.273340081 Hartree
125	RY(10)C6 s(5.61%)p0.03(0.14%)d16.81(94.25%)	0.000023958	2.945307974 Hartree
126	RY(1)C7 s(0.41%)p99.99(94.18%)d13.13(5.41%)	0.000005331	2.183272979 Hartree
127	RY(2)C7 s(0.53%)p99.99(96.60%)d5.38(2.86%)	0.004847825	1.053648780 Hartree
128	RY(3)C7 s(0.00%)p1.00(47.45%)d1.11(52.55%)	0.002910071	0.692003474 Hartree
129	RY(4)C7 s(87.24%)p0.02(1.45%)d0.13(11.31%)	0.001029422	1.155833979 Hartree
130	RY(5)C7 s(0.00%)p1.00(41.28%)d1.42(58.72%)	0.000165803	1.094560376 Hartree
131	RY(6)C7 s(17.23%)p0.10(1.67%)d4.71(81.09%)	0.000159889	1.185128513 Hartree
132	RY(7)C7 s(80.85%)p0.02(1.37%)d0.22(17.78%)	0.000087337	2.145770271 Hartree
133	RY(8)C7 s(10.77%)p0.43(4.63%)d7.86(84.60%)	0.000032818	3.646057226 Hartree
134	RY(9)C7 s(0.00%)p1.00(11.34%)d7.82(88.66%)	0.000026268	2.327292611 Hartree
135	RY(10)C7 s(3.05%)p0.07(0.22%)d31.77(96.73%)	0.000004973	1.550973552 Hartree
136	RY(1)C8 s(0.04%)p99.99(95.30%)d99.99(4.66%)	0.000003970	2.194431029 Hartree
137	RY(2)C8 s(0.04%)p99.99(97.62%)d60.10(2.34%)	0.004915463	1.054365983 Hartree
138	RY(3)C8 s(0.00%)p1.00(78.17%)d0.28(21.83%)	0.003113124	0.667240398 Hartree
139	RY(4)C8 s(92.41%)p0.00(0.08%)d0.08(7.51%)	0.000572815	0.749686853 Hartree
140	RY(5)C8 s(0.00%)p1.00(19.58%)d4.11(80.42%)	0.000364753	1.045849171 Hartree
141	RY(6)C8 s(8.01%)p0.21(1.69%)d11.28(90.31%)	0.000274045	1.521685180 Hartree
142	RY(7)C8 s(93.18%)p0.00(0.07%)d0.07(6.75%)	0.000092804	2.104858600 Hartree
143	RY(8)C8 s(0.00%)p1.00(2.31%)d42.24(97.69%)	0.000047551	3.972741539 Hartree
144	RY(9)C8 s(5.08%)p1.01(5.13%)d17.66(89.79%)	0.000026272	1.631578946 Hartree
145	RY(10)C8 s(1.30%)p0.20(0.27%)d75.49(98.43%)	0.000013152	2.076926293 Hartree
146	RY(1)H9 s(100.00%)	0.000001384	2.203987555 Hartree
147	RY(1)H10 s(100.00%)	0.000936117	0.451935519 Hartree
148	RY(1)C11 s(0.97%)p98.27(95.39%)d3.75(3.64%)	0.001038490	0.449259554 Hartree
149	RY(2)C11 s(40.00%)p0.52(20.76%)d0.98(39.24%)	0.004922446	0.859229860 Hartree
150	RY(3)C11 s(0.00%)p1.00(4.88%)d19.48(95.12%)	0.003057858	1.346489383 Hartree
151	RY(4)C11 s(0.00%)p1.00(94.88%)d0.05(5.12%)	0.002778526	1.756125451 Hartree
152	RY(5)C11 s(27.53%)p1.54(42.32%)d1.10(30.16%)	0.000860965	0.467105790 Hartree
153	RY(6)C11 s(3.84%)p8.81(33.84%)d16.23(62.32%)	0.000727542	1.462979319 Hartree
154	RY(7)C11 s(72.40%)p0.04(3.13%)d0.34(24.47%)	0.000221379	1.621371539 Hartree
155	RY(8)C11 s(48.76%)p0.10(4.82%)d0.95(46.42%)	0.000131418	2.148989623 Hartree
156	RY(9)C11 s(0.00%)p1.00(0.33%)d99.99(99.67%)	0.000042375	2.848345927 Hartree
157	RY(10)C11 s(6.41%)p0.04(0.23%)d14.57(93.37%)	0.000019842	1.605380345 Hartree
158	RY(1)O12 s(13.03%)p6.22(81.07%)d0.45(5.90%)	0.000005104	2.066961394 Hartree
159	RY(2)O12 s(0.00%)p1.00(98.88%)d0.01(1.12%)	0.003026589	0.977853263 Hartree
160	RY(3)O12 s(20.10%)p3.31(66.60%)d0.66(13.29%)	0.001709561	0.830814687 Hartree
161	RY(4)O12 s(0.00%)p1.00(0.95%)d99.99(99.05%)	0.000691131	1.581175278 Hartree
162	RY(5)O12 s(64.76%)p0.52(33.78%)d0.02(1.46%)	0.000333820	1.757472662 Hartree
163	RY(6)O12 s(9.96%)p1.23(12.22%)d7.82(77.83%)	0.000228147	1.691356232 Hartree
164	RY(7)O12 s(38.40%)p0.06(2.27%)d1.55(59.33%)	0.000060434	2.083720393 Hartree
165	RY(8)O12 s(51.49%)p0.08(3.95%)d0.87(44.57%)	0.000027214	2.593447037 Hartree
166	RY(9)O12 s(0.00%)p1.00(0.33%)d99.99(99.67%)	0.000004467	2.810150184 Hartree
167	RY(10)O12 s(2.31%)p0.19(0.45%)d42.15(97.24%)	0.000001684	1.671477941 Hartree
168	RY(1)C13 s(15.46%)p4.19(64.72%)d1.28(19.82%)	0.000000760	2.159859110 Hartree
169	RY(2)C13 s(4.83%)p18.95(91.55%)d0.75(3.61%)	0.002150938	0.817067173 Hartree
170	RY(3)C13 s(0.00%)p1.00(11.48%)d7.71(88.52%)	0.001363824	0.506288698 Hartree
171	RY(4)C13 s(20.03%)p0.38(7.70%)d3.61(72.27%)	0.000865520	1.682979059 Hartree
172	RY(5)C13 s(0.00%)p1.00(85.17%)d0.17(14.83%)	0.000148617	1.716627054 Hartree
173	RY(6)C13 s(34.64%)p0.34(11.69%)d1.55(53.67%)	0.000110280	0.640086185 Hartree
174	RY(7)C13 s(63.54%)p0.20(12.85%)d0.37(23.62%)	0.000006627	1.495471023 Hartree
175	RY(8)C13 s(0.00%)p1.00(3.46%)d27.91(96.54%)	0.000000351	2.590807824 Hartree
176	RY(9)C13 s(56.86%)p0.21(11.82%)d0.55(31.32%)	0.000000131	1.723959287 Hartree
177	RY(10)C13 s(4.54%)p0.05(0.22%)d20.99(95.24%)	0.000001003	2.685180424 Hartree
178	RY(1)H14 s(100.00%)	0.000000188	1.840037550 Hartree
179	RY(1)H15 s(100.00%)	0.000543251	0.468567944 Hartree
180	RY(1)H16 s(100.00%)	0.000543607	0.468575795 Hartree
181	RY(1)H17 s(100.00%)	0.000819800	0.515950720 Hartree
182	RY(1)H18 s(100.00%)	0.001567486	0.455253947 Hartree
183	RY(1)H19 s(100.00%)	0.000872295	0.436889333 Hartree
184	RY(1)H20 s(100.00%)	0.000672405	0.495147260 Hartree
185	RY(1)H21 s(100.00%)	0.000277597	0.485019113 Hartree
186	RY(1)H22 s(100.00%)	0.001064232	0.526336309 Hartree
187		0.001063869	0.526222844 Hartree

Natural Bond Orbitals

Display Range		- / 187
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999993815	-10.374701479 Hartree
2	CR(1)O2	2	1.999997683	-19.347999205 Hartree
3	CR(1)C3	3	1.999995409	-10.432324536 Hartree
4	CR(1)C4	4	1.999996211	-10.352993073 Hartree
5	CR(1)C5	5	1.999996293	-10.374667896 Hartree
6	CR(1)C6	6	1.999996536	-10.369677387 Hartree
7	CR(1)C7	7	1.999996193	-10.364310199 Hartree
8	CR(1)C8	8	1.999996145	-10.348115272 Hartree
9	CR(1)C11	9	1.999995536	-10.465826142 Hartree
10	CR(1)O12	10	1.999997703	-19.394122920 Hartree
11	CR(1)C13	11	1.999993756	-10.403243818 Hartree
12	LP(1)O2	12	1.963042177	-0.622798009 Hartree
13	LP(2)O2	13	1.737848284	-0.463868476 Hartree
14	LP(1)O12	14	1.962294805	-0.662652300 Hartree
15	LP(2)O12	15	1.678801889	-0.505161761 Hartree
16	BD(1)C1-O2	16, 17	1.991120952	-0.866086003 Hartree
17	BD(1)C1-H20	18, 19	1.991168554	-0.626789558 Hartree
18	BD(1)C1-H21	20, 21	1.993618050	-0.635509186 Hartree
19	BD(1)C1-H22	22, 23	1.993609680	-0.635488952 Hartree
20	BD(1)O2-C3	24, 25	1.993597434	-0.992187677 Hartree
21	BD(1)C3-C4	26, 27	1.982802651	-0.764133365 Hartree
22	BD(1)C3-C8	28, 29	1.976282367	-0.751995378 Hartree
23	BD(1)C4-C5	30, 31	1.978587856	-0.761967715 Hartree
24	BD(2)C4-C5	32, 33	1.720284560	-0.414917859 Hartree
25	BD(1)C4-H19	34, 35	1.978361683	-0.643910898 Hartree
26	BD(1)C5-C6	36, 37	1.973880027	-0.746708649 Hartree
27	BD(1)C5-H18	38, 39	1.981095162	-0.651831821 Hartree
28	BD(1)C6-C7	40, 41	1.974565733	-0.740328897 Hartree
29	BD(1)C6-C11	42, 43	1.980234318	-0.798313210 Hartree
30	BD(2)C6-C11	44, 45	1.572393205	-0.427433557 Hartree
31	BD(1)C7-C8	46, 47	1.980087203	-0.759196879 Hartree
32	BD(2)C7-C8	48, 49	1.732657243	-0.409976284 Hartree
33	BD(1)C7-H10	50, 51	1.980808782	-0.640763640 Hartree
34	BD(1)C8-H9	52, 53	1.978684859	-0.630554805 Hartree
35	BD(1)C11-O12	54, 55	1.993797091	-1.051274017 Hartree
36	BD(1)C11-H17	56, 57	1.988042748	-0.706501365 Hartree
37	BD(1)O12-C13	58, 59	1.989606332	-0.897995703 Hartree
38	BD(1)C13-H14	60, 61	1.989379318	-0.655887043 Hartree
39	BD(1)C13-H15	62, 63	1.989382675	-0.655887636 Hartree
40	BD(1)C13-H16	64, 65	1.996719007	-0.667079223 Hartree
41	LV(1)C3	64, 65	0.850314679	-0.276289986 Hartree
42	BD*(1)C1-O2		0.009229175	0.122088809 Hartree
43	BD*(1)C1-H20		0.005538678	0.348346864 Hartree
44	BD*(1)C1-H21		0.012475508	0.314723312 Hartree
45	BD*(1)C1-H22		0.012476555	0.314742517 Hartree
46	BD*(1)O2-C3		0.024161110	0.270651039 Hartree
47	BD*(1)C3-C4		0.029866814	0.373501895 Hartree
48	BD*(1)C3-C8		0.023544363	0.369372043 Hartree
49	BD*(1)C4-C5		0.010375245	0.451136747 Hartree
50	BD*(2)C4-C5		0.224035765	-0.122264694 Hartree
51	BD*(1)C4-H19		0.011886987	0.334635752 Hartree
52	BD*(1)C5-C6		0.020401022	0.372173621 Hartree
53	BD*(1)C5-H18		0.011508954	0.321332037 Hartree
54	BD*(1)C6-C7		0.024195069	0.369082091 Hartree
55	BD*(1)C6-C11		0.021657351	0.385094988 Hartree
56	BD*(2)C6-C11		0.283999333	-0.161336037 Hartree
57	BD*(1)C7-C8		0.009633231	0.468499491 Hartree
58	BD*(2)C7-C8		0.172240580	-0.109301781 Hartree
59	BD*(1)C7-H10		0.011571746	0.339408946 Hartree
60	BD*(1)C8-H9		0.011145199	0.347027911 Hartree
61	BD*(1)C11-O12		0.012363803	0.271999632 Hartree
62	BD*(1)C11-H17		0.025164510	0.265784460 Hartree
63	BD*(1)O12-C13		0.007483082	0.076222053 Hartree
64	BD*(1)C13-H14		0.007261409	0.314665540 Hartree
65	BD*(1)C13-H15		0.007265922	0.314646780 Hartree
66	BD*(1)C13-H16		0.010118646	0.288168347 Hartree
67	RY(1)C1	66	0.001934112	0.980786003 Hartree
68	RY(2)C1	67	0.001449503	0.576275565 Hartree
69	RY(3)C1	68	0.001007461	1.733873462 Hartree
70	RY(4)C1	69	0.000280314	1.661729968 Hartree
71	RY(5)C1	70	0.000184616	0.599567305 Hartree
72	RY(6)C1	71	0.000019707	2.012186639 Hartree
73	RY(7)C1	72	0.000003871	3.106829836 Hartree
74	RY(8)C1	73	0.000000799	1.788204168 Hartree
75	RY(9)C1	74	0.000001696	1.148299680 Hartree
76	RY(10)C1	75	0.000000114	2.495768993 Hartree
77	RY(1)O2	76	0.003066465	1.006255398 Hartree
78	RY(2)O2	77	0.002048269	0.905496315 Hartree
79	RY(3)O2	78	0.000696247	1.782097412 Hartree
80	RY(4)O2	79	0.000204925	1.806083107 Hartree
81	RY(5)O2	80	0.000177854	1.992444342 Hartree
82	RY(6)O2	81	0.000071886	2.291372810 Hartree
83	RY(7)O2	82	0.000020612	3.222529515 Hartree
84	RY(8)O2	83	0.000012543	2.252283937 Hartree
85	RY(9)O2	84	0.000011239	1.712831113 Hartree
86	RY(10)O2	85	0.000006052	1.932275445 Hartree
87	RY(1)C3	86	0.006707703	0.834428773 Hartree
88	RY(2)C3	87	0.003648928	1.149430767 Hartree
89	RY(3)C3	88	0.002196309	1.832083205 Hartree
90	RY(4)C3	89	0.001751461	1.762274595 Hartree
91	RY(5)C3	90	0.000658218	1.742116318 Hartree
92	RY(6)C3	91	0.000298483	0.518181526 Hartree
93	RY(7)C3	92	0.000293876	1.650116838 Hartree
94	RY(8)C3	93	0.000131855	2.569938551 Hartree
95	RY(9)C3	94	0.000032367	3.073886241 Hartree
96	RY(10)C3	95	0.000003729	2.243721781 Hartree
97	RY(1)C4	96	0.003871392	1.109443551 Hartree
98	RY(2)C4	97	0.002344871	0.682143680 Hartree
99	RY(3)C4	98	0.000702879	0.521223142 Hartree
100	RY(4)C4	99	0.000307259	1.739776984 Hartree
101	RY(5)C4	100	0.000299833	1.135090756 Hartree
102	RY(6)C4	101	0.000058729	3.074261240 Hartree
103	RY(7)C4	102	0.000046204	2.418230647 Hartree
104	RY(8)C4	103	0.000022682	1.627765723 Hartree
105	RY(9)C4	104	0.000021443	2.593034601 Hartree
106	RY(10)C4	105	0.000001552	2.182397794 Hartree
107	RY(1)C5	106	0.004739191	1.121067566 Hartree
108	RY(2)C5	107	0.002341913	0.638731115 Hartree
109	RY(3)C5	108	0.000845705	1.669449089 Hartree
110	RY(4)C5	109	0.000312896	0.645193053 Hartree
111	RY(5)C5	110	0.000228853	1.077464049 Hartree
112	RY(6)C5	111	0.000069649	2.144762004 Hartree
113	RY(7)C5	112	0.000040141	3.226292521 Hartree
114	RY(8)C5	113	0.000014502	2.614249346 Hartree
115	RY(9)C5	114	0.000008152	1.548331560 Hartree
116	RY(10)C5	115	0.000004228	2.285312361 Hartree
117	RY(1)C6	116	0.006029972	1.083473924 Hartree
118	RY(2)C6	117	0.004144794	1.140522566 Hartree
119	RY(3)C6	118	0.000780817	0.628199188 Hartree
120	RY(4)C6	119	0.000598473	1.699262624 Hartree
121	RY(5)C6	120	0.000408852	0.948814411 Hartree
122	RY(6)C6	121	0.000349726	1.702833601 Hartree
123	RY(7)C6	122	0.000147492	3.180320787 Hartree
124	RY(8)C6	123	0.000095011	2.273340081 Hartree
125	RY(9)C6	124	0.000023958	2.945307974 Hartree
126	RY(10)C6	125	0.000005331	2.183272979 Hartree
127	RY(1)C7	126	0.004847825	1.053648780 Hartree
128	RY(2)C7	127	0.002910071	0.692003474 Hartree
129	RY(3)C7	128	0.001029422	1.155833979 Hartree
130	RY(4)C7	129	0.000165803	1.094560376 Hartree
131	RY(5)C7	130	0.000159889	1.185128513 Hartree
132	RY(6)C7	131	0.000087337	2.145770271 Hartree
133	RY(7)C7	132	0.000032818	3.646057226 Hartree
134	RY(8)C7	133	0.000026268	2.327292611 Hartree
135	RY(9)C7	134	0.000004973	1.550973552 Hartree
136	RY(10)C7	135	0.000003970	2.194431029 Hartree
137	RY(1)C8	136	0.004915463	1.054365983 Hartree
138	RY(2)C8	137	0.003113124	0.667240398 Hartree
139	RY(3)C8	138	0.000572815	0.749686853 Hartree
140	RY(4)C8	139	0.000364753	1.045849171 Hartree
141	RY(5)C8	140	0.000274045	1.521685180 Hartree
142	RY(6)C8	141	0.000092804	2.104858600 Hartree
143	RY(7)C8	142	0.000047551	3.972741539 Hartree
144	RY(8)C8	143	0.000026272	1.631578946 Hartree
145	RY(9)C8	144	0.000013152	2.076926293 Hartree
146	RY(10)C8	145	0.000001384	2.203987555 Hartree
147	RY(1)H9	146	0.000936117	0.451935519 Hartree
148	RY(1)H10	147	0.001038490	0.449259554 Hartree
149	RY(1)C11	148	0.004922446	0.859229860 Hartree
150	RY(2)C11	149	0.003057858	1.346489383 Hartree
151	RY(3)C11	150	0.002778526	1.756125451 Hartree
152	RY(4)C11	151	0.000860965	0.467105790 Hartree
153	RY(5)C11	152	0.000727542	1.462979319 Hartree
154	RY(6)C11	153	0.000221379	1.621371539 Hartree
155	RY(7)C11	154	0.000131418	2.148989623 Hartree
156	RY(8)C11	155	0.000042375	2.848345927 Hartree
157	RY(9)C11	156	0.000019842	1.605380345 Hartree
158	RY(10)C11	157	0.000005104	2.066961394 Hartree
159	RY(1)O12	158	0.003026589	0.977853263 Hartree
160	RY(2)O12	159	0.001709561	0.830814687 Hartree
161	RY(3)O12	160	0.000691131	1.581175278 Hartree
162	RY(4)O12	161	0.000333820	1.757472662 Hartree
163	RY(5)O12	162	0.000228147	1.691356232 Hartree
164	RY(6)O12	163	0.000060434	2.083720393 Hartree
165	RY(7)O12	164	0.000027214	2.593447037 Hartree
166	RY(8)O12	165	0.000004467	2.810150184 Hartree
167	RY(9)O12	166	0.000001684	1.671477941 Hartree
168	RY(10)O12	167	0.000000760	2.159859110 Hartree
169	RY(1)C13	168	0.002150938	0.817067173 Hartree
170	RY(2)C13	169	0.001363824	0.506288698 Hartree
171	RY(3)C13	170	0.000865520	1.682979059 Hartree
172	RY(4)C13	171	0.000148617	1.716627054 Hartree
173	RY(5)C13	172	0.000110280	0.640086185 Hartree
174	RY(6)C13	173	0.000006627	1.495471023 Hartree
175	RY(7)C13	174	0.000000351	2.590807824 Hartree
176	RY(8)C13	175	0.000000131	1.723959287 Hartree
177	RY(9)C13	176	0.000001003	2.685180424 Hartree
178	RY(10)C13	177	0.000000188	1.840037550 Hartree
179	RY(1)H14	178	0.000543251	0.468567944 Hartree
180	RY(1)H15	179	0.000543607	0.468575795 Hartree
181	RY(1)H16	180	0.000819800	0.515950720 Hartree
182	RY(1)H17	181	0.001567486	0.455253947 Hartree
183	RY(1)H18	182	0.000872295	0.436889333 Hartree
184	RY(1)H19	183	0.000672405	0.495147260 Hartree
185	RY(1)H20	184	0.000277597	0.485019113 Hartree
186	RY(1)H21	185	0.001064232	0.526336309 Hartree
187	RY(1)H22	186	0.001063869	0.526222844 Hartree

Quote

A leading authority is anyone who has guessed right more than once. -- Frank A. Clark

WebMO Job Summary

513725: C9H11O2(+1), Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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