WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₇H₇NO
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-400.934700279 Hartree
Dipole Moment	3.0621 Debye
Server	batch (370389)
CPU time	37.5 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	3.7348019	0.12457958165
b	1.2628923	0.04212555274
c	0.9492461	0.03166344165

Partial Charges

Atom	Symbol	Charge
1	C	-0.519144
2	C	0.416300
3	C	0.223582
4	C	-0.145535
5	C	-0.103851
6	C	-0.134584
7	C	0.039203
8	N	-0.475056
9	H	0.147353
10	H	0.146677
11	H	0.151679
12	H	0.172601
13	O	-0.448369
14	H	0.169486
15	H	0.179830
16	H	0.179830

Molecular Orbitals

Display Range		- / 149
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.13908 Hartree
2	-	2	-14.34390 Hartree
3	-	2	-10.27566 Hartree
4	-	2	-10.23499 Hartree
5	-	2	-10.23399 Hartree
6	-	2	-10.21980 Hartree
7	-	2	-10.21417 Hartree
8	-	2	-10.20877 Hartree
9	-	2	-10.18072 Hartree
10	-	2	-1.03809 Hartree
11	-	2	-0.95321 Hartree
12	-	2	-0.81500 Hartree
13	-	2	-0.78170 Hartree
14	-	2	-0.73460 Hartree
15	-	2	-0.65188 Hartree
16	-	2	-0.63866 Hartree
17	-	2	-0.56426 Hartree
18	-	2	-0.51340 Hartree
19	-	2	-0.49496 Hartree
20	-	2	-0.46878 Hartree
21	-	2	-0.45033 Hartree
22	-	2	-0.44228 Hartree
23	-	2	-0.42630 Hartree
24	-	2	-0.41170 Hartree
25	-	2	-0.40160 Hartree
26	-	2	-0.39148 Hartree
27	-	2	-0.37267 Hartree
28	-	2	-0.35500 Hartree
29	-	2	-0.29821 Hartree
30	-	2	-0.27715 Hartree
31	-	2	-0.27034 Hartree
32	-	2	-0.24459 Hartree
33	-	0	-0.06433 Hartree
34	-	0	-0.02924 Hartree
35	-	0	0.03381 Hartree
36	-	0	0.09122 Hartree
37	-	0	0.12920 Hartree
38	-	0	0.13760 Hartree
39	-	0	0.14713 Hartree
40	-	0	0.16029 Hartree
41	-	0	0.16561 Hartree
42	-	0	0.17578 Hartree
43	-	0	0.18726 Hartree
44	-	0	0.22619 Hartree
45	-	0	0.23516 Hartree
46	-	0	0.28373 Hartree
47	-	0	0.30224 Hartree
48	-	0	0.30918 Hartree
49	-	0	0.33503 Hartree
50	-	0	0.36126 Hartree
51	-	0	0.44279 Hartree
52	-	0	0.47105 Hartree
53	-	0	0.50452 Hartree
54	-	0	0.51327 Hartree
55	-	0	0.53769 Hartree
56	-	0	0.56695 Hartree
57	-	0	0.57507 Hartree
58	-	0	0.57885 Hartree
59	-	0	0.58255 Hartree
60	-	0	0.59274 Hartree
61	-	0	0.59566 Hartree
62	-	0	0.61692 Hartree
63	-	0	0.63465 Hartree
64	-	0	0.64965 Hartree
65	-	0	0.65492 Hartree
66	-	0	0.68697 Hartree
67	-	0	0.70034 Hartree
68	-	0	0.72881 Hartree
69	-	0	0.74179 Hartree
70	-	0	0.80927 Hartree
71	-	0	0.81463 Hartree
72	-	0	0.82582 Hartree
73	-	0	0.82888 Hartree
74	-	0	0.85871 Hartree
75	-	0	0.87746 Hartree
76	-	0	0.89037 Hartree
77	-	0	0.91024 Hartree
78	-	0	0.91308 Hartree
79	-	0	0.91522 Hartree
80	-	0	0.95057 Hartree
81	-	0	0.97152 Hartree
82	-	0	0.98747 Hartree
83	-	0	1.02350 Hartree
84	-	0	1.03277 Hartree
85	-	0	1.06179 Hartree
86	-	0	1.08385 Hartree
87	-	0	1.15580 Hartree
88	-	0	1.21833 Hartree
89	-	0	1.22795 Hartree
90	-	0	1.23636 Hartree
91	-	0	1.28738 Hartree
92	-	0	1.31643 Hartree
93	-	0	1.42027 Hartree
94	-	0	1.42223 Hartree
95	-	0	1.42332 Hartree
96	-	0	1.45758 Hartree
97	-	0	1.46495 Hartree
98	-	0	1.47974 Hartree
99	-	0	1.50476 Hartree
100	-	0	1.55587 Hartree
101	-	0	1.64026 Hartree
102	-	0	1.66802 Hartree
103	-	0	1.70089 Hartree
104	-	0	1.75741 Hartree
105	-	0	1.78593 Hartree
106	-	0	1.82029 Hartree
107	-	0	1.83656 Hartree
108	-	0	1.86790 Hartree
109	-	0	1.89183 Hartree
110	-	0	1.91187 Hartree
111	-	0	1.93787 Hartree
112	-	0	1.99195 Hartree
113	-	0	2.04080 Hartree
114	-	0	2.05651 Hartree
115	-	0	2.08927 Hartree
116	-	0	2.14881 Hartree
117	-	0	2.15299 Hartree
118	-	0	2.17976 Hartree
119	-	0	2.18614 Hartree
120	-	0	2.24646 Hartree
121	-	0	2.27114 Hartree
122	-	0	2.28813 Hartree
123	-	0	2.29952 Hartree
124	-	0	2.31796 Hartree
125	-	0	2.38635 Hartree
126	-	0	2.45499 Hartree
127	-	0	2.49692 Hartree
128	-	0	2.58559 Hartree
129	-	0	2.59032 Hartree
130	-	0	2.60247 Hartree
131	-	0	2.65425 Hartree
132	-	0	2.69799 Hartree
133	-	0	2.70008 Hartree
134	-	0	2.72131 Hartree
135	-	0	2.79801 Hartree
136	-	0	2.85805 Hartree
137	-	0	2.96741 Hartree
138	-	0	2.98860 Hartree
139	-	0	3.18526 Hartree
140	-	0	3.39136 Hartree
141	-	0	3.94792 Hartree
142	-	0	4.04792 Hartree
143	-	0	4.10259 Hartree
144	-	0	4.17786 Hartree
145	-	0	4.21769 Hartree
146	-	0	4.26454 Hartree
147	-	0	4.34466 Hartree
148	-	0	4.48266 Hartree
149	-	0	4.62658 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.76524
2	C	0.56053
3	C	0.10241
4	C	-0.22245
5	C	-0.20247
6	C	-0.25702
7	C	0.02255
8	N	-0.44678
9	H	0.22630
10	H	0.24479
11	H	0.24573
12	H	0.26368
13	O	-0.54331
14	H	0.25089
15	H	0.26020
16	H	0.26020

Natural Atomic Orbitals

Display Range		- / 149
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999368133	-10.051842556 Hartree
2	C1 Val(2S)	1.129980994	-0.269108941 Hartree
3	C1 Ryd(3S)	0.000368580	1.321237761 Hartree
4	C1 Ryd(4S)	0.000014324	4.235071206 Hartree
5	C1 Val(2p)	1.114734445	-0.087505164 Hartree
6	C1 Ryd(3p)	0.001170260	0.534371101 Hartree
7	C1 Val(2p)	1.260558942	-0.086001056 Hartree
8	C1 Ryd(3p)	0.002681733	0.754081109 Hartree
9	C1 Val(2p)	1.253116948	-0.093259211 Hartree
10	C1 Ryd(3p)	0.000147881	0.627824157 Hartree
11	C1 Ryd(3d)	0.000407902	2.094668079 Hartree
12	C1 Ryd(3d)	0.000435640	1.986922366 Hartree
13	C1 Ryd(3d)	0.000654713	1.975975135 Hartree
14	C1 Ryd(3d)	0.000946496	2.282747661 Hartree
15	C1 Ryd(3d)	0.000655587	2.140846582 Hartree
16	C2 Cor(1S)	1.999313120	-10.148817830 Hartree
17	C2 Val(2S)	0.860243738	-0.173793455 Hartree
18	C2 Ryd(3S)	0.004821899	1.291696835 Hartree
19	C2 Ryd(4S)	0.000216663	3.672162587 Hartree
20	C2 Val(2p)	0.924931043	-0.024251350 Hartree
21	C2 Ryd(3p)	0.011268846	0.963829112 Hartree
22	C2 Val(2p)	0.883747999	-0.012450002 Hartree
23	C2 Ryd(3p)	0.011833452	0.734644113 Hartree
24	C2 Val(2p)	0.735557452	-0.110944781 Hartree
25	C2 Ryd(3p)	0.001299014	0.621125148 Hartree
26	C2 Ryd(3d)	0.001291569	2.495306346 Hartree
27	C2 Ryd(3d)	0.000948269	2.039946514 Hartree
28	C2 Ryd(3d)	0.000918635	2.072182675 Hartree
29	C2 Ryd(3d)	0.002825349	2.618039102 Hartree
30	C2 Ryd(3d)	0.000255176	2.341826502 Hartree
31	C3 Cor(1S)	1.999009611	-10.094042695 Hartree
32	C3 Val(2S)	0.883716279	-0.159843753 Hartree
33	C3 Ryd(3S)	0.002525850	0.992135935 Hartree
34	C3 Ryd(4S)	0.000144059	4.046753306 Hartree
35	C3 Val(2p)	1.014733511	-0.039826172 Hartree
36	C3 Ryd(3p)	0.009847378	0.979700615 Hartree
37	C3 Val(2p)	1.006546179	-0.058459805 Hartree
38	C3 Ryd(3p)	0.005968484	1.091076799 Hartree
39	C3 Val(2p)	0.970642257	-0.119867456 Hartree
40	C3 Ryd(3p)	0.000585306	0.664834917 Hartree
41	C3 Ryd(3d)	0.000901013	2.575179304 Hartree
42	C3 Ryd(3d)	0.000754363	2.014827210 Hartree
43	C3 Ryd(3d)	0.000504499	1.973307733 Hartree
44	C3 Ryd(3d)	0.001427931	2.588856546 Hartree
45	C3 Ryd(3d)	0.000278740	2.380160781 Hartree
46	C4 Cor(1S)	1.999031506	-10.059389240 Hartree
47	C4 Val(2S)	0.971543419	-0.185130440 Hartree
48	C4 Ryd(3S)	0.000757336	1.099892157 Hartree
49	C4 Ryd(4S)	0.000058308	4.104764522 Hartree
50	C4 Val(2p)	1.136299113	-0.063085102 Hartree
51	C4 Ryd(3p)	0.004960159	0.868055509 Hartree
52	C4 Val(2p)	1.149851275	-0.062411236 Hartree
53	C4 Ryd(3p)	0.005031374	1.002528550 Hartree
54	C4 Val(2p)	0.951910994	-0.118414714 Hartree
55	C4 Ryd(3p)	0.000290730	0.611430177 Hartree
56	C4 Ryd(3d)	0.000797495	2.387656070 Hartree
57	C4 Ryd(3d)	0.000366426	1.884833208 Hartree
58	C4 Ryd(3d)	0.000446997	1.847004988 Hartree
59	C4 Ryd(3d)	0.000689129	2.420278944 Hartree
60	C4 Ryd(3d)	0.000413113	2.297137991 Hartree
61	C5 Cor(1S)	1.999099171	-10.072844273 Hartree
62	C5 Val(2S)	0.969763575	-0.195372369 Hartree
63	C5 Ryd(3S)	0.000618234	1.181564723 Hartree
64	C5 Ryd(4S)	0.000045623	3.975047604 Hartree
65	C5 Val(2p)	1.195861684	-0.076747001 Hartree
66	C5 Ryd(3p)	0.005412483	1.082690257 Hartree
67	C5 Val(2p)	1.071647405	-0.058795540 Hartree
68	C5 Ryd(3p)	0.004524904	0.691204012 Hartree
69	C5 Val(2p)	0.952292243	-0.124613730 Hartree
70	C5 Ryd(3p)	0.000329821	0.598442054 Hartree
71	C5 Ryd(3d)	0.000701819	2.369992870 Hartree
72	C5 Ryd(3d)	0.000395904	1.782339209 Hartree
73	C5 Ryd(3d)	0.000503609	1.913326210 Hartree
74	C5 Ryd(3d)	0.000850650	2.350157436 Hartree
75	C5 Ryd(3d)	0.000421733	2.263072387 Hartree
76	C6 Cor(1S)	1.999087933	-10.068929183 Hartree
77	C6 Val(2S)	0.981639755	-0.202608353 Hartree
78	C6 Ryd(3S)	0.000591623	1.109989240 Hartree
79	C6 Ryd(4S)	0.000042427	4.055860001 Hartree
80	C6 Val(2p)	1.081329877	-0.064223666 Hartree
81	C6 Ryd(3p)	0.004329788	0.703127089 Hartree
82	C6 Val(2p)	1.195409829	-0.075513463 Hartree
83	C6 Ryd(3p)	0.004232350	1.074760862 Hartree
84	C6 Val(2p)	0.987049957	-0.125389417 Hartree
85	C6 Ryd(3p)	0.000568515	0.602328176 Hartree
86	C6 Ryd(3d)	0.000661128	2.369717917 Hartree
87	C6 Ryd(3d)	0.000420041	1.911089596 Hartree
88	C6 Ryd(3d)	0.000389416	1.788542982 Hartree
89	C6 Ryd(3d)	0.000835616	2.355587267 Hartree
90	C6 Ryd(3d)	0.000433021	2.259844619 Hartree
91	C7 Cor(1S)	1.999210101	-10.099307678 Hartree
92	C7 Val(2S)	0.934524798	-0.184256035 Hartree
93	C7 Ryd(3S)	0.001416387	1.126771277 Hartree
94	C7 Ryd(4S)	0.000087387	3.825855453 Hartree
95	C7 Val(2p)	1.103831566	-0.052128061 Hartree
96	C7 Ryd(3p)	0.007564308	0.807839466 Hartree
97	C7 Val(2p)	0.982562017	-0.033763664 Hartree
98	C7 Ryd(3p)	0.008348450	0.843125885 Hartree
99	C7 Val(2p)	0.934876575	-0.123284308 Hartree
100	C7 Ryd(3p)	0.000906652	0.584712351 Hartree
101	C7 Ryd(3d)	0.001627626	2.505423273 Hartree
102	C7 Ryd(3d)	0.000505560	1.869506600 Hartree
103	C7 Ryd(3d)	0.000682235	2.036803037 Hartree
104	C7 Ryd(3d)	0.000947394	2.441408173 Hartree
105	C7 Ryd(3d)	0.000359773	2.325689943 Hartree
106	N8 Cor(1S)	1.999415832	-14.146559755 Hartree
107	N8 Val(2S)	1.367427496	-0.516976755 Hartree
108	N8 Ryd(3S)	0.000676595	1.899182557 Hartree
109	N8 Ryd(4S)	0.000017421	3.890447650 Hartree
110	N8 Val(2p)	1.666437221	-0.219966959 Hartree
111	N8 Ryd(3p)	0.006092536	0.942498360 Hartree
112	N8 Val(2p)	1.248148003	-0.169491884 Hartree
113	N8 Ryd(3p)	0.002983653	1.269455199 Hartree
114	N8 Val(2p)	1.144628620	-0.182325230 Hartree
115	N8 Ryd(3p)	0.000610943	0.836591027 Hartree
116	N8 Ryd(3d)	0.002965407	2.316559365 Hartree
117	N8 Ryd(3d)	0.002417120	1.763400247 Hartree
118	N8 Ryd(3d)	0.000487965	1.762196291 Hartree
119	N8 Ryd(3d)	0.002467078	2.128402859 Hartree
120	N8 Ryd(3d)	0.002007716	2.098327579 Hartree
121	H9 Val(1S)	0.772640782	0.078854646 Hartree
122	H9 Ryd(2S)	0.001058314	0.558853318 Hartree
123	H10 Val(1S)	0.754327925	0.078586888 Hartree
124	H10 Ryd(2S)	0.000879264	0.546185165 Hartree
125	H11 Val(1S)	0.753485427	0.080523781 Hartree
126	H11 Ryd(2S)	0.000786826	0.544900012 Hartree
127	H12 Val(1S)	0.734402429	0.101948320 Hartree
128	H12 Ryd(2S)	0.001920016	0.583502498 Hartree
129	O13 Cor(1S)	1.999800311	-18.870625268 Hartree
130	O13 Val(2S)	1.696453673	-0.887611039 Hartree
131	O13 Ryd(3S)	0.000377782	1.892297059 Hartree
132	O13 Ryd(4S)	0.000058873	3.508199929 Hartree
133	O13 Val(2p)	1.757918816	-0.275169817 Hartree
134	O13 Ryd(3p)	0.001810765	1.225350990 Hartree
135	O13 Val(2p)	1.727371629	-0.280842073 Hartree
136	O13 Ryd(3p)	0.001367784	1.243842513 Hartree
137	O13 Val(2p)	1.343770954	-0.237466829 Hartree
138	O13 Ryd(3p)	0.000364150	1.018419242 Hartree
139	O13 Ryd(3d)	0.004353169	2.363841476 Hartree
140	O13 Ryd(3d)	0.001888765	1.833711987 Hartree
141	O13 Ryd(3d)	0.002509424	1.839968370 Hartree
142	O13 Ryd(3d)	0.003997083	2.050162031 Hartree
143	O13 Ryd(3d)	0.001268957	2.042993126 Hartree
144	H14 Val(1S)	0.747563572	0.097920211 Hartree
145	H14 Ryd(2S)	0.001550211	0.650247061 Hartree
146	H15 Val(1S)	0.739014178	0.086056299 Hartree
147	H15 Ryd(2S)	0.000786269	0.661886144 Hartree
148	H16 Val(1S)	0.739014178	0.086056299 Hartree
149	H16 Ryd(2S)	0.000786269	0.661886144 Hartree

Natural Hybrid Orbitals

Display Range		- / 149
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(26.65%)p2.75(73.30%)d0.00(0.05%)	1.037959882	-0.115598521 Hartree
2	BD(1)C2(C1) 2s(35.66%)p1.80(64.29%)d0.00(0.05%)	1.004250321	-0.115426390 Hartree
3	BD(1)C1(H14) 1s(25.10%)p2.98(74.85%)d0.00(0.06%)	1.246695654	-0.131768918 Hartree
4	BD(1)H14(C1) 14s(100.00%)	0.747562409	0.098650387 Hartree
5	BD(1)C1(H15) 1s(24.11%)p3.14(75.83%)d0.00(0.06%)	1.238626531	-0.136630674 Hartree
6	BD(1)H15(C1) 15s(100.00%)	0.739013763	0.086493900 Hartree
7	BD(1)C1(H16) 1s(24.11%)p3.14(75.83%)d0.00(0.06%)	1.238626531	-0.136630674 Hartree
8	BD(1)H16(C1) 16s(100.00%)	0.739013763	0.086493900 Hartree
9	BD(1)C2(C3) 2s(33.98%)p1.94(65.96%)d0.00(0.06%)	0.986743724	-0.101399596 Hartree
10	BD(1)C3(C2) 3s(31.58%)p2.17(68.37%)d0.00(0.04%)	1.070854911	-0.130128864 Hartree
11	BD(1)C2(O13) 2s(30.27%)p2.30(69.61%)d0.00(0.12%)	0.684799768	0.032946655 Hartree
12	BD(1)O13(C2) 13s(42.86%)p1.33(56.80%)d0.01(0.34%)	1.321929707	-0.504778669 Hartree
13	BD(2)C2(O13) 2s(0.00%)p1.00(99.83%)d0.00(0.17%)	0.736279755	-0.109359555 Hartree
14	BD(2)O13(C2) 13s(0.00%)p1.00(99.67%)d0.00(0.33%)	1.348270751	-0.238308526 Hartree
15	BD(1)C3(C4) 3s(37.63%)p1.66(62.33%)d0.00(0.04%)	1.009010372	-0.083910519 Hartree
16	BD(1)C4(C3) 4s(33.79%)p1.96(66.17%)d0.00(0.04%)	1.003437977	-0.068189023 Hartree
17	BD(2)C3(C4) 3s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.970614854	-0.120144427 Hartree
18	BD(2)C4(C3) 4s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.952228581	-0.117619660 Hartree
19	BD(1)C3(N8) 3s(30.77%)p2.25(69.17%)d0.00(0.06%)	0.829274406	-0.031771857 Hartree
20	BD(1)N8(C3) 8s(35.68%)p1.80(64.14%)d0.01(0.18%)	1.177164619	-0.271445690 Hartree
21	BD(1)C4(C5) 4s(35.09%)p1.85(64.87%)d0.00(0.04%)	0.996509570	-0.068922288 Hartree
22	BD(1)C5(C4) 5s(35.05%)p1.85(64.91%)d0.00(0.04%)	0.998601314	-0.072121447 Hartree
23	BD(1)C4(H12) 4s(31.08%)p2.22(68.87%)d0.00(0.05%)	1.261201629	-0.156729075 Hartree
24	BD(1)H12(C4) 12s(100.00%)	0.734389682	0.104203594 Hartree
25	BD(1)C5(C6) 5s(34.84%)p1.87(65.12%)d0.00(0.04%)	0.999717065	-0.077432809 Hartree
26	BD(1)C6(C5) 6s(34.98%)p1.86(64.97%)d0.00(0.04%)	0.997713319	-0.075216548 Hartree
27	BD(2)C5(C6) 5s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.952706155	-0.124699964 Hartree
28	BD(2)C6(C5) 6s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.987572950	-0.125862758 Hartree
29	BD(1)C5(H11) 5s(30.07%)p2.32(69.87%)d0.00(0.05%)	1.243293476	-0.163012182 Hartree
30	BD(1)H11(C5) 11s(100.00%)	0.753483409	0.081401954 Hartree
31	BD(1)C6(C7) 6s(34.49%)p1.90(65.47%)d0.00(0.04%)	1.024280147	-0.087016324 Hartree
32	BD(1)C7(C6) 7s(38.10%)p1.62(61.85%)d0.00(0.05%)	0.988118372	-0.076093277 Hartree
33	BD(1)C6(H10) 6s(30.49%)p2.28(69.46%)d0.00(0.05%)	1.240655610	-0.161433689 Hartree
34	BD(1)H10(C6) 10s(100.00%)	0.754325539	0.079542976 Hartree
35	BD(1)C7(N8) 7s(31.18%)p2.20(68.75%)d0.00(0.06%)	0.808504069	-0.014776786 Hartree
36	BD(1)N8(C7) 8s(35.91%)p1.78(63.90%)d0.01(0.19%)	1.192047241	-0.279496320 Hartree
37	BD(2)C7(N8) 7s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.935218460	-0.122689490 Hartree
38	BD(2)N8(C7) 8s(0.00%)p1.00(99.77%)d0.00(0.23%)	1.147370265	-0.181839792 Hartree
39	BD(1)C7(H9) 7s(30.69%)p2.26(69.25%)d0.00(0.06%)	1.231390747	-0.151945845 Hartree
40	BD(1)H9(C7) 9s(100.00%)	0.772631811	0.080689674 Hartree
41	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999367540	-10.051856839 Hartree
42	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999314472	-10.148904197 Hartree
43	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999011134	-10.094484975 Hartree
44	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999035114	-10.059868039 Hartree
45	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999102241	-10.073162008 Hartree
46	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999090993	-10.069393649 Hartree
47	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999214129	-10.099647341 Hartree
48	CR(1)N8 s(100.00%)	1.999415678	-14.147144053 Hartree
49	CR(1)O13 s(100.00%)p0.00(0.00%)	1.999798850	-18.871891932 Hartree
50	LP(1)N8 s(28.34%)p2.52(71.52%)d0.01(0.14%)	1.922716135	-0.347815552 Hartree
51	LP(1)O13 s(57.08%)p0.75(42.87%)d0.00(0.05%)	1.978340678	-0.680009144 Hartree
52	LP(2)O13 s(0.03%)p99.99(99.76%)d7.89(0.21%)	1.891650588	-0.256807879 Hartree
53	RY*(1)C1 s(1.29%)p75.31(96.91%)d1.40(1.81%)	0.002474758	0.812639878 Hartree
54	RY*(2)C1 s(24.74%)p2.71(67.05%)d0.33(8.21%)	0.000919069	0.867826063 Hartree
55	RY*(3)C1 s(0.00%)p1.00(46.60%)d1.15(53.40%)	0.000296899	1.433455783 Hartree
56	RY*(4)C1 s(54.97%)p0.45(24.98%)d0.36(20.05%)	0.000175005	1.342591439 Hartree
57	RY*(5)C1 s(2.12%)p3.38(7.16%)d42.83(90.72%)	0.000059941	2.074775656 Hartree
58	RY*(6)C1 s(98.72%)p0.01(0.67%)d0.01(0.62%)	0.000007519	4.151149755 Hartree
59	RY*(7)C1 s(0.00%)p1.00(52.64%)d0.90(47.36%)	0.000004133	1.247233020 Hartree
60	RY*(8)C1 s(0.00%)p1.00(0.83%)d99.99(99.17%)	0.000010713	1.905642194 Hartree
61	RY*(9)C1 s(15.10%)p0.19(2.89%)d5.43(82.01%)	0.000013172	2.005054389 Hartree
62	RY*(10)C1 s(3.09%)p0.15(0.48%)d31.19(96.43%)	0.000005230	2.098145678 Hartree
63	RY*(1)C2 s(13.49%)p6.40(86.27%)d0.02(0.24%)	0.017822013	0.792965362 Hartree
64	RY*(2)C2 s(0.29%)p99.99(65.08%)d99.99(34.63%)	0.004851227	1.448740487 Hartree
65	RY*(3)C2 s(0.00%)p1.00(55.93%)d0.79(44.07%)	0.001951889	1.312771339 Hartree
66	RY*(4)C2 s(5.75%)p5.68(32.71%)d10.69(61.53%)	0.001644539	2.019657566 Hartree
67	RY*(5)C2 s(63.52%)p0.15(9.56%)d0.42(26.91%)	0.000884887	1.551605793 Hartree
68	RY*(6)C2 s(0.00%)p1.00(6.02%)d15.62(93.98%)	0.000469701	1.864890644 Hartree
69	RY*(7)C2 s(38.54%)p0.06(2.45%)d1.53(59.01%)	0.000302699	2.163665153 Hartree
70	RY*(8)C2 s(71.17%)p0.06(4.01%)d0.35(24.82%)	0.000121879	3.773052627 Hartree
71	RY*(9)C2 s(0.00%)p1.00(38.22%)d1.62(61.78%)	0.000022026	1.554007128 Hartree
72	RY*(10)C2 s(7.32%)p0.01(0.05%)d12.65(92.63%)	0.000013328	2.341288502 Hartree
73	RY*(1)C3 s(9.06%)p9.76(88.46%)d0.27(2.48%)	0.009291790	0.923725702 Hartree
74	RY*(2)C3 s(2.94%)p30.78(90.41%)d2.26(6.65%)	0.005606192	1.203013157 Hartree
75	RY*(3)C3 s(55.04%)p0.24(13.31%)d0.58(31.66%)	0.001293095	1.597276312 Hartree
76	RY*(4)C3 s(0.00%)p1.00(11.47%)d7.72(88.53%)	0.001117442	1.927008037 Hartree
77	RY*(5)C3 s(29.92%)p0.05(1.55%)d2.29(68.53%)	0.000510993	2.351010134 Hartree
78	RY*(6)C3 s(0.00%)p1.00(86.51%)d0.16(13.49%)	0.000488523	0.854852947 Hartree
79	RY*(7)C3 s(0.00%)p1.00(2.04%)d48.04(97.96%)	0.000265606	1.871385847 Hartree
80	RY*(8)C3 s(34.95%)p0.09(3.03%)d1.77(62.02%)	0.000153227	2.869989968 Hartree
81	RY*(9)C3 s(60.76%)p0.06(3.35%)d0.59(35.89%)	0.000069981	3.290696981 Hartree
82	RY*(10)C3 s(7.35%)p0.00(0.01%)d12.60(92.64%)	0.000022936	2.406274821 Hartree
83	RY*(1)C4 s(0.13%)p99.99(95.13%)d36.74(4.74%)	0.004921846	1.223263018 Hartree
84	RY*(2)C4 s(0.99%)p97.72(96.29%)d2.77(2.73%)	0.003695550	0.793723950 Hartree
85	RY*(3)C4 s(0.00%)p1.00(2.75%)d35.32(97.25%)	0.000485007	1.893818738 Hartree
86	RY*(4)C4 s(98.45%)p0.01(1.31%)d0.00(0.24%)	0.000410894	1.001252344 Hartree
87	RY*(5)C4 s(0.00%)p1.00(85.70%)d0.17(14.30%)	0.000298946	0.750123652 Hartree
88	RY*(6)C4 s(0.06%)p11.56(0.66%)d99.99(99.28%)	0.000103063	2.414373863 Hartree
89	RY*(7)C4 s(7.66%)p0.82(6.25%)d11.25(86.09%)	0.000059760	2.355523294 Hartree
90	RY*(8)C4 s(62.74%)p0.01(0.35%)d0.59(36.91%)	0.000046727	3.583921441 Hartree
91	RY*(9)C4 s(0.00%)p1.00(11.59%)d7.63(88.41%)	0.000002614	1.698530929 Hartree
92	RY*(10)C4 s(30.02%)p0.00(0.11%)d2.33(69.87%)	0.000010097	2.791948240 Hartree
93	RY*(1)C5 s(0.26%)p99.99(91.55%)d31.42(8.19%)	0.004928446	1.260655621 Hartree
94	RY*(2)C5 s(0.08%)p99.99(98.76%)d13.81(1.16%)	0.002824837	0.680929047 Hartree
95	RY*(3)C5 s(0.00%)p1.00(2.43%)d40.14(97.57%)	0.000609793	1.887878208 Hartree
96	RY*(4)C5 s(98.81%)p0.00(0.18%)d0.01(1.01%)	0.000305428	1.028446560 Hartree
97	RY*(5)C5 s(0.00%)p1.00(81.95%)d0.22(18.05%)	0.000203198	0.782519523 Hartree
98	RY*(6)C5 s(0.75%)p1.61(1.20%)d99.99(98.05%)	0.000099423	2.366502290 Hartree
99	RY*(7)C5 s(72.06%)p0.00(0.02%)d0.39(27.92%)	0.000046297	3.691932128 Hartree
100	RY*(8)C5 s(1.18%)p7.01(8.29%)d76.51(90.53%)	0.000017274	2.162355957 Hartree
101	RY*(9)C5 s(0.00%)p1.00(15.67%)d5.38(84.33%)	0.000002431	1.623795976 Hartree
102	RY*(10)C5 s(26.90%)p0.00(0.09%)d2.71(73.01%)	0.000011480	2.704876947 Hartree
103	RY*(1)C6 s(0.53%)p99.99(91.27%)d15.34(8.19%)	0.004084131	1.250458500 Hartree
104	RY*(2)C6 s(0.20%)p99.99(98.50%)d6.35(1.30%)	0.002241316	0.708640549 Hartree
105	RY*(3)C6 s(0.00%)p1.00(21.33%)d3.69(78.67%)	0.000567803	1.628756837 Hartree
106	RY*(4)C6 s(98.98%)p0.01(0.80%)d0.00(0.22%)	0.000331996	0.965091827 Hartree
107	RY*(5)C6 s(0.00%)p1.00(66.74%)d0.50(33.26%)	0.000286904	1.004092230 Hartree
108	RY*(6)C6 s(0.07%)p19.52(1.28%)d99.99(98.65%)	0.000093049	2.352710490 Hartree
109	RY*(7)C6 s(57.33%)p0.00(0.04%)d0.74(42.63%)	0.000044094	3.425505228 Hartree
110	RY*(8)C6 s(0.34%)p23.44(7.98%)d99.99(91.68%)	0.000051203	2.206000705 Hartree
111	RY*(9)C6 s(0.00%)p1.00(11.97%)d7.35(88.03%)	0.000000272	1.669585028 Hartree
112	RY*(10)C6 s(42.59%)p0.01(0.23%)d1.34(57.18%)	0.000007490	3.002265240 Hartree
113	RY*(1)C7 s(2.91%)p30.21(87.98%)d3.13(9.11%)	0.007222770	0.867191285 Hartree
114	RY*(2)C7 s(1.06%)p88.07(93.56%)d5.06(5.37%)	0.005067374	1.026145915 Hartree
115	RY*(3)C7 s(0.00%)p1.00(27.81%)d2.60(72.19%)	0.001320035	1.680472504 Hartree
116	RY*(4)C7 s(36.61%)p0.24(8.89%)d1.49(54.50%)	0.000578167	1.770646066 Hartree
117	RY*(5)C7 s(0.00%)p1.00(61.01%)d0.64(38.99%)	0.000432470	1.097044811 Hartree
118	RY*(6)C7 s(51.84%)p0.03(1.60%)d0.90(46.56%)	0.000266893	1.667870778 Hartree
119	RY*(7)C7 s(47.31%)p0.06(2.94%)d1.05(49.74%)	0.000096948	3.394425516 Hartree
120	RY*(8)C7 s(33.15%)p0.15(5.09%)d1.86(61.75%)	0.000016474	2.570291043 Hartree
121	RY*(9)C7 s(0.00%)p1.00(11.24%)d7.90(88.76%)	0.000000058	1.712909855 Hartree
122	RY*(10)C7 s(27.14%)p0.00(0.08%)d2.68(72.78%)	0.000003861	2.552550677 Hartree
123	RY*(1)N8 s(4.20%)p22.55(94.71%)d0.26(1.09%)	0.004865497	0.898786794 Hartree
124	RY*(2)N8 s(0.17%)p99.99(99.77%)d0.31(0.05%)	0.002015765	1.268865600 Hartree
125	RY*(3)N8 s(0.00%)p1.00(0.21%)d99.99(99.79%)	0.000395037	1.763686753 Hartree
126	RY*(4)N8 s(0.00%)p1.00(96.27%)d0.04(3.73%)	0.000363728	0.842180578 Hartree
127	RY*(5)N8 s(21.34%)p0.05(1.14%)d3.63(77.52%)	0.000224244	2.252568971 Hartree
128	RY*(6)N8 s(63.35%)p0.03(1.74%)d0.55(34.91%)	0.000097342	1.992496433 Hartree
129	RY*(7)N8 s(12.80%)p0.21(2.63%)d6.61(84.57%)	0.000055688	2.033002058 Hartree
130	RY*(8)N8 s(9.18%)p0.02(0.17%)d9.87(90.64%)	0.000029431	2.403351575 Hartree
131	RY*(9)N8 s(0.00%)p1.00(3.75%)d25.67(96.25%)	0.000015618	1.755834796 Hartree
132	RY*(10)N8 s(89.03%)p0.00(0.27%)d0.12(10.70%)	0.000007319	3.688708401 Hartree
133	RY*(1)H9 s(100.00%)	0.001067284	0.557018290 Hartree
134	RY*(1)H10 s(100.00%)	0.000881650	0.545229076 Hartree
135	RY*(1)H11 s(100.00%)	0.000788844	0.544021840 Hartree
136	RY*(1)H12 s(100.00%)	0.001932764	0.581247224 Hartree
137	RY*(1)O13 s(0.21%)p99.99(99.73%)d0.28(0.06%)	0.002645864	1.206970222 Hartree
138	RY*(2)O13 s(0.00%)p1.00(97.67%)d0.02(2.33%)	0.000245789	1.025009949 Hartree
139	RY*(3)O13 s(23.88%)p1.83(43.62%)d1.36(32.50%)	0.000228773	1.892766725 Hartree
140	RY*(4)O13 s(84.78%)p0.02(1.32%)d0.16(13.90%)	0.000066629	2.320709022 Hartree
141	RY*(5)O13 s(30.74%)p0.03(1.02%)d2.22(68.23%)	0.000059022	2.371232961 Hartree
142	RY*(6)O13 s(36.43%)p1.10(39.95%)d0.65(23.62%)	0.000043826	1.629993790 Hartree
143	RY*(7)O13 s(0.00%)p1.00(0.40%)d99.99(99.60%)	0.000006159	1.827169626 Hartree
144	RY*(8)O13 s(0.00%)p1.00(2.25%)d43.40(97.75%)	0.000010593	1.840761721 Hartree
145	RY*(9)O13 s(18.49%)p0.80(14.76%)d3.61(66.74%)	0.000009494	2.914298390 Hartree
146	RY*(10)O13 s(5.50%)p0.03(0.16%)d17.16(94.34%)	0.000005410	1.989955442 Hartree
147	RY*(1)H14 s(100.00%)	0.001551373	0.649516885 Hartree
148	RY*(1)H15 s(100.00%)	0.000786684	0.661448543 Hartree
149	RY*(1)H16 s(100.00%)	0.000786684	0.661448543 Hartree

Natural Bond Orbitals

Display Range		- / 149
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	152, 153	1.990845129	-0.631226443 Hartree
2	BD(1)C1-H14	154, 155	1.988872176	-0.498513609 Hartree
3	BD(1)C1-H15	156, 157	1.971643351	-0.499030682 Hartree
4	BD(1)C1-H16	158, 159	1.971643351	-0.499030682 Hartree
5	BD(1)C2-C3	160, 161	1.980921656	-0.650592726 Hartree
6	BD(1)C2-O13	162, 163	1.996239440	-1.069172003 Hartree
7	BD(2)C2-O13	164, 165	1.970839122	-0.368915239 Hartree
8	BD(1)C3-C4	166, 167	1.980952323	-0.709216524 Hartree
9	BD(2)C3-C4	168, 169	1.598693520	-0.260640859 Hartree
10	BD(1)C3-N8	170, 171	1.984154400	-0.828469788 Hartree
11	BD(1)C4-C5	172, 173	1.980498854	-0.711425747 Hartree
12	BD(1)C4-H12	174, 175	1.979739564	-0.530487855 Hartree
13	BD(1)C5-C6	176, 177	1.981541352	-0.712288852 Hartree
14	BD(2)C5-C6	178, 179	1.632434508	-0.265957738 Hartree
15	BD(1)C5-H11	180, 181	1.983710354	-0.541648945 Hartree
16	BD(1)C6-C7	182, 183	1.986742036	-0.715884229 Hartree
17	BD(1)C6-H10	184, 185	1.982420857	-0.542081200 Hartree
18	BD(1)C7-N8	186, 187	1.986190536	-0.829985109 Hartree
19	BD(2)C7-N8	188, 189	1.717809851	-0.304161840 Hartree
20	BD(1)C7-H9	190, 191	1.983229349	-0.534639545 Hartree
21	CR(1)C1	192	1.999367540	-10.051856839 Hartree
22	CR(1)C2	193	1.999314472	-10.148904197 Hartree
23	CR(1)C3	194	1.999011134	-10.094484975 Hartree
24	CR(1)C4	195	1.999035114	-10.059868039 Hartree
25	CR(1)C5	196	1.999102241	-10.073162008 Hartree
26	CR(1)C6	197	1.999090993	-10.069393649 Hartree
27	CR(1)C7	198	1.999214129	-10.099647341 Hartree
28	CR(1)N8	199	1.999415678	-14.147144053 Hartree
29	CR(1)O13	200	1.999798850	-18.871891932 Hartree
30	LP(1)N8	201	1.922716135	-0.347815552 Hartree
31	LP(1)O13	202	1.978340678	-0.680009144 Hartree
32	LP(2)O13	203	1.891650588	-0.256807879 Hartree
33	RY*(1)C1	204	0.002474758	0.812639878 Hartree
34	RY*(2)C1	205	0.000919069	0.867826063 Hartree
35	RY*(3)C1	206	0.000296899	1.433455783 Hartree
36	RY*(4)C1	207	0.000175005	1.342591439 Hartree
37	RY*(5)C1	208	0.000059941	2.074775656 Hartree
38	RY*(6)C1	209	0.000007519	4.151149755 Hartree
39	RY*(7)C1	210	0.000004133	1.247233020 Hartree
40	RY*(8)C1	211	0.000010713	1.905642194 Hartree
41	RY*(9)C1	212	0.000013172	2.005054389 Hartree
42	RY*(10)C1	213	0.000005230	2.098145678 Hartree
43	RY*(1)C2	214	0.017822013	0.792965362 Hartree
44	RY*(2)C2	215	0.004851227	1.448740487 Hartree
45	RY*(3)C2	216	0.001951889	1.312771339 Hartree
46	RY*(4)C2	217	0.001644539	2.019657566 Hartree
47	RY*(5)C2	218	0.000884887	1.551605793 Hartree
48	RY*(6)C2	219	0.000469701	1.864890644 Hartree
49	RY*(7)C2	220	0.000302699	2.163665153 Hartree
50	RY*(8)C2	221	0.000121879	3.773052627 Hartree
51	RY*(9)C2	222	0.000022026	1.554007128 Hartree
52	RY*(10)C2	223	0.000013328	2.341288502 Hartree
53	RY*(1)C3	224	0.009291790	0.923725702 Hartree
54	RY*(2)C3	225	0.005606192	1.203013157 Hartree
55	RY*(3)C3	226	0.001293095	1.597276312 Hartree
56	RY*(4)C3	227	0.001117442	1.927008037 Hartree
57	RY*(5)C3	228	0.000510993	2.351010134 Hartree
58	RY*(6)C3	229	0.000488523	0.854852947 Hartree
59	RY*(7)C3	230	0.000265606	1.871385847 Hartree
60	RY*(8)C3	231	0.000153227	2.869989968 Hartree
61	RY*(9)C3	232	0.000069981	3.290696981 Hartree
62	RY*(10)C3	233	0.000022936	2.406274821 Hartree
63	RY*(1)C4	234	0.004921846	1.223263018 Hartree
64	RY*(2)C4	235	0.003695550	0.793723950 Hartree
65	RY*(3)C4	236	0.000485007	1.893818738 Hartree
66	RY*(4)C4	237	0.000410894	1.001252344 Hartree
67	RY*(5)C4	238	0.000298946	0.750123652 Hartree
68	RY*(6)C4	239	0.000103063	2.414373863 Hartree
69	RY*(7)C4	240	0.000059760	2.355523294 Hartree
70	RY*(8)C4	241	0.000046727	3.583921441 Hartree
71	RY*(9)C4	242	0.000002614	1.698530929 Hartree
72	RY*(10)C4	243	0.000010097	2.791948240 Hartree
73	RY*(1)C5	244	0.004928446	1.260655621 Hartree
74	RY*(2)C5	245	0.002824837	0.680929047 Hartree
75	RY*(3)C5	246	0.000609793	1.887878208 Hartree
76	RY*(4)C5	247	0.000305428	1.028446560 Hartree
77	RY*(5)C5	248	0.000203198	0.782519523 Hartree
78	RY*(6)C5	249	0.000099423	2.366502290 Hartree
79	RY*(7)C5	250	0.000046297	3.691932128 Hartree
80	RY*(8)C5	251	0.000017274	2.162355957 Hartree
81	RY*(9)C5	252	0.000002431	1.623795976 Hartree
82	RY*(10)C5	253	0.000011480	2.704876947 Hartree
83	RY*(1)C6	254	0.004084131	1.250458500 Hartree
84	RY*(2)C6	255	0.002241316	0.708640549 Hartree
85	RY*(3)C6	256	0.000567803	1.628756837 Hartree
86	RY*(4)C6	257	0.000331996	0.965091827 Hartree
87	RY*(5)C6	258	0.000286904	1.004092230 Hartree
88	RY*(6)C6	259	0.000093049	2.352710490 Hartree
89	RY*(7)C6	260	0.000044094	3.425505228 Hartree
90	RY*(8)C6	261	0.000051203	2.206000705 Hartree
91	RY*(9)C6	262	0.000000272	1.669585028 Hartree
92	RY*(10)C6	263	0.000007490	3.002265240 Hartree
93	RY*(1)C7	264	0.007222770	0.867191285 Hartree
94	RY*(2)C7	265	0.005067374	1.026145915 Hartree
95	RY*(3)C7	266	0.001320035	1.680472504 Hartree
96	RY*(4)C7	267	0.000578167	1.770646066 Hartree
97	RY*(5)C7	268	0.000432470	1.097044811 Hartree
98	RY*(6)C7	269	0.000266893	1.667870778 Hartree
99	RY*(7)C7	270	0.000096948	3.394425516 Hartree
100	RY*(8)C7	271	0.000016474	2.570291043 Hartree
101	RY*(9)C7	272	0.000000058	1.712909855 Hartree
102	RY*(10)C7	273	0.000003861	2.552550677 Hartree
103	RY*(1)N8	274	0.004865497	0.898786794 Hartree
104	RY*(2)N8	275	0.002015765	1.268865600 Hartree
105	RY*(3)N8	276	0.000395037	1.763686753 Hartree
106	RY*(4)N8	277	0.000363728	0.842180578 Hartree
107	RY*(5)N8	278	0.000224244	2.252568971 Hartree
108	RY*(6)N8	279	0.000097342	1.992496433 Hartree
109	RY*(7)N8	280	0.000055688	2.033002058 Hartree
110	RY*(8)N8	281	0.000029431	2.403351575 Hartree
111	RY*(9)N8	282	0.000015618	1.755834796 Hartree
112	RY*(10)N8	283	0.000007319	3.688708401 Hartree
113	RY*(1)H9	284	0.001067284	0.557018290 Hartree
114	RY*(1)H10	285	0.000881650	0.545229076 Hartree
115	RY*(1)H11	286	0.000788844	0.544021840 Hartree
116	RY*(1)H12	287	0.001932764	0.581247224 Hartree
117	RY*(1)O13	288	0.002645864	1.206970222 Hartree
118	RY*(2)O13	289	0.000245789	1.025009949 Hartree
119	RY*(3)O13	290	0.000228773	1.892766725 Hartree
120	RY*(4)O13	291	0.000066629	2.320709022 Hartree
121	RY*(5)O13	292	0.000059022	2.371232961 Hartree
122	RY*(6)O13	293	0.000043826	1.629993790 Hartree
123	RY*(7)O13	294	0.000006159	1.827169626 Hartree
124	RY*(8)O13	295	0.000010593	1.840761721 Hartree
125	RY*(9)O13	296	0.000009494	2.914298390 Hartree
126	RY*(10)O13	297	0.000005410	1.989955442 Hartree
127	RY*(1)H14	298	0.001551373	0.649516885 Hartree
128	RY*(1)H15	299	0.000786684	0.661448543 Hartree
129	RY*(1)H16	300	0.000786684	0.661448543 Hartree
130	BD*(1)C1-C2		0.051365073	0.400201532 Hartree
131	BD*(1)C1-H14		0.005385887	0.465395077 Hartree
132	BD*(1)C1-H15		0.005996943	0.448893907 Hartree
133	BD*(1)C1-H16		0.005996943	0.448893907 Hartree
134	BD*(1)C2-C3		0.076676978	0.419064267 Hartree
135	BD*(1)C2-O13		0.010490035	0.597339989 Hartree
136	BD*(2)C2-O13		0.113711384	0.021247159 Hartree
137	BD*(1)C3-C4		0.031496024	0.557116981 Hartree
138	BD*(2)C3-C4		0.324149914	0.022876772 Hartree
139	BD*(1)C3-N8		0.022284624	0.525252241 Hartree
140	BD*(1)C4-C5		0.014612028	0.570382012 Hartree
141	BD*(1)C4-H12		0.015851747	0.477962374 Hartree
142	BD*(1)C5-C6		0.015889031	0.559639495 Hartree
143	BD*(2)C5-C6		0.307844596	0.015395016 Hartree
144	BD*(1)C5-H11		0.013066531	0.460038717 Hartree
145	BD*(1)C6-C7		0.025656481	0.552774629 Hartree
146	BD*(1)C6-H10		0.012560292	0.460190488 Hartree
147	BD*(1)C7-N8		0.014360773	0.535712003 Hartree
148	BD*(2)C7-N8		0.364778874	-0.000367442 Hartree
149	BD*(1)C7-H9		0.020793209	0.463383374 Hartree

Quote

GOD DOES NOT PLAY WITH DICE. -- A. EINSTEIN

WebMO Job Summary

360616: C7H7ON anti 2-acetylpyridine, 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