WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₈H₉NO₂
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-515.480286679 Hartree
Dipole Moment	2.0466 Debye
Server	batch (294457)
CPU time	193.8 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	3.6044854	0.12023269111
b	0.5427574	0.01810443810
c	0.4731081	0.01578118753

Partial Charges

Atom	Symbol	Charge
1	C	-0.540303
2	C	0.601822
3	N	-0.710590
4	C	0.349138
5	C	-0.201110
6	C	-0.163153
7	C	0.355655
8	C	-0.209657
9	C	-0.167150
10	H	0.189829
11	H	0.122922
12	O	-0.647581
13	H	0.407419
14	H	0.141125
15	H	0.122017
16	H	0.327355
17	O	-0.498309
18	H	0.189196
19	H	0.142179
20	H	0.189196

Molecular Orbitals

Display Range		- / 183
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.17685 Hartree
2	-	2	-19.11350 Hartree
3	-	2	-14.37671 Hartree
4	-	2	-10.29325 Hartree
5	-	2	-10.24607 Hartree
6	-	2	-10.23046 Hartree
7	-	2	-10.19604 Hartree
8	-	2	-10.19599 Hartree
9	-	2	-10.18962 Hartree
10	-	2	-10.18805 Hartree
11	-	2	-10.18510 Hartree
12	-	2	-1.05633 Hartree
13	-	2	-1.03382 Hartree
14	-	2	-0.93903 Hartree
15	-	2	-0.84443 Hartree
16	-	2	-0.75907 Hartree
17	-	2	-0.74970 Hartree
18	-	2	-0.71843 Hartree
19	-	2	-0.63236 Hartree
20	-	2	-0.62684 Hartree
21	-	2	-0.57054 Hartree
22	-	2	-0.54431 Hartree
23	-	2	-0.53801 Hartree
24	-	2	-0.48228 Hartree
25	-	2	-0.46002 Hartree
26	-	2	-0.45175 Hartree
27	-	2	-0.44225 Hartree
28	-	2	-0.42287 Hartree
29	-	2	-0.42017 Hartree
30	-	2	-0.40759 Hartree
31	-	2	-0.40159 Hartree
32	-	2	-0.39562 Hartree
33	-	2	-0.38497 Hartree
34	-	2	-0.37557 Hartree
35	-	2	-0.34227 Hartree
36	-	2	-0.33760 Hartree
37	-	2	-0.28483 Hartree
38	-	2	-0.25256 Hartree
39	-	2	-0.24944 Hartree
40	-	2	-0.20128 Hartree
41	-	0	-0.00249 Hartree
42	-	0	-0.00168 Hartree
43	-	0	0.05480 Hartree
44	-	0	0.06113 Hartree
45	-	0	0.07217 Hartree
46	-	0	0.10006 Hartree
47	-	0	0.12625 Hartree
48	-	0	0.14539 Hartree
49	-	0	0.16368 Hartree
50	-	0	0.17239 Hartree
51	-	0	0.17579 Hartree
52	-	0	0.17702 Hartree
53	-	0	0.20305 Hartree
54	-	0	0.22366 Hartree
55	-	0	0.23612 Hartree
56	-	0	0.25797 Hartree
57	-	0	0.30025 Hartree
58	-	0	0.31956 Hartree
59	-	0	0.33657 Hartree
60	-	0	0.34472 Hartree
61	-	0	0.37533 Hartree
62	-	0	0.41816 Hartree
63	-	0	0.49568 Hartree
64	-	0	0.51291 Hartree
65	-	0	0.52057 Hartree
66	-	0	0.53203 Hartree
67	-	0	0.53496 Hartree
68	-	0	0.54334 Hartree
69	-	0	0.55986 Hartree
70	-	0	0.57790 Hartree
71	-	0	0.58256 Hartree
72	-	0	0.59009 Hartree
73	-	0	0.59447 Hartree
74	-	0	0.61594 Hartree
75	-	0	0.62093 Hartree
76	-	0	0.62837 Hartree
77	-	0	0.62906 Hartree
78	-	0	0.65631 Hartree
79	-	0	0.67073 Hartree
80	-	0	0.68437 Hartree
81	-	0	0.70422 Hartree
82	-	0	0.73543 Hartree
83	-	0	0.75790 Hartree
84	-	0	0.77186 Hartree
85	-	0	0.80357 Hartree
86	-	0	0.81938 Hartree
87	-	0	0.82473 Hartree
88	-	0	0.84430 Hartree
89	-	0	0.85565 Hartree
90	-	0	0.87180 Hartree
91	-	0	0.88519 Hartree
92	-	0	0.89209 Hartree
93	-	0	0.90435 Hartree
94	-	0	0.91067 Hartree
95	-	0	0.94612 Hartree
96	-	0	0.95135 Hartree
97	-	0	0.96087 Hartree
98	-	0	0.96990 Hartree
99	-	0	0.98778 Hartree
100	-	0	0.99432 Hartree
101	-	0	1.02644 Hartree
102	-	0	1.04110 Hartree
103	-	0	1.06419 Hartree
104	-	0	1.13718 Hartree
105	-	0	1.16039 Hartree
106	-	0	1.18363 Hartree
107	-	0	1.23318 Hartree
108	-	0	1.23872 Hartree
109	-	0	1.24277 Hartree
110	-	0	1.28643 Hartree
111	-	0	1.31248 Hartree
112	-	0	1.33784 Hartree
113	-	0	1.35160 Hartree
114	-	0	1.36168 Hartree
115	-	0	1.38028 Hartree
116	-	0	1.45180 Hartree
117	-	0	1.45642 Hartree
118	-	0	1.46195 Hartree
119	-	0	1.50110 Hartree
120	-	0	1.51353 Hartree
121	-	0	1.53967 Hartree
122	-	0	1.58173 Hartree
123	-	0	1.67372 Hartree
124	-	0	1.70863 Hartree
125	-	0	1.73399 Hartree
126	-	0	1.75322 Hartree
127	-	0	1.78614 Hartree
128	-	0	1.80812 Hartree
129	-	0	1.80967 Hartree
130	-	0	1.82111 Hartree
131	-	0	1.84175 Hartree
132	-	0	1.87002 Hartree
133	-	0	1.87066 Hartree
134	-	0	1.91219 Hartree
135	-	0	1.94030 Hartree
136	-	0	1.94425 Hartree
137	-	0	1.96758 Hartree
138	-	0	1.97873 Hartree
139	-	0	2.03289 Hartree
140	-	0	2.05003 Hartree
141	-	0	2.06049 Hartree
142	-	0	2.12777 Hartree
143	-	0	2.13178 Hartree
144	-	0	2.14249 Hartree
145	-	0	2.20845 Hartree
146	-	0	2.21483 Hartree
147	-	0	2.25668 Hartree
148	-	0	2.27741 Hartree
149	-	0	2.30870 Hartree
150	-	0	2.31951 Hartree
151	-	0	2.33186 Hartree
152	-	0	2.34589 Hartree
153	-	0	2.40189 Hartree
154	-	0	2.42475 Hartree
155	-	0	2.44764 Hartree
156	-	0	2.49979 Hartree
157	-	0	2.53722 Hartree
158	-	0	2.58713 Hartree
159	-	0	2.64434 Hartree
160	-	0	2.64993 Hartree
161	-	0	2.67869 Hartree
162	-	0	2.70614 Hartree
163	-	0	2.72867 Hartree
164	-	0	2.75488 Hartree
165	-	0	2.82035 Hartree
166	-	0	2.88435 Hartree
167	-	0	2.94310 Hartree
168	-	0	2.96471 Hartree
169	-	0	2.99395 Hartree
170	-	0	3.07067 Hartree
171	-	0	3.29523 Hartree
172	-	0	3.43437 Hartree
173	-	0	3.93840 Hartree
174	-	0	4.03839 Hartree
175	-	0	4.09329 Hartree
176	-	0	4.11618 Hartree
177	-	0	4.12359 Hartree
178	-	0	4.17793 Hartree
179	-	0	4.23558 Hartree
180	-	0	4.33098 Hartree
181	-	0	4.40616 Hartree
182	-	0	4.53784 Hartree
183	-	0	4.77638 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.76861
2	C	0.69331
3	N	-0.62517
4	C	0.12611
5	C	-0.24801
6	C	-0.27583
7	C	0.31305
8	C	-0.30248
9	C	-0.23937
10	H	0.27698
11	H	0.23292
12	O	-0.69124
13	H	0.48622
14	H	0.24990
15	H	0.23006
16	H	0.41599
17	O	-0.62436
18	H	0.26277
19	H	0.22498
20	H	0.26277

Natural Atomic Orbitals

Display Range		- / 183
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994474	-10.196007526 Hartree
2	C1 Val(2s)	1.139399824	-0.215208275 Hartree
3	C1 Ryd(3s)	0.000325829	1.354411265 Hartree
4	C1 Ryd(4s)	0.000019627	4.161329607 Hartree
5	C1 Val(2p)	1.208294779	-0.099413798 Hartree
6	C1 Ryd(3p)	0.001840589	0.607914474 Hartree
7	C1 Val(2p)	1.148669054	-0.086119051 Hartree
8	C1 Ryd(3p)	0.001272644	0.606768936 Hartree
9	C1 Val(2p)	1.264132319	-0.106112545 Hartree
10	C1 Ryd(3p)	0.000495279	0.607335622 Hartree
11	C1 Ryd(3d)	0.001228224	2.193070837 Hartree
12	C1 Ryd(3d)	0.001335765	2.155175693 Hartree
13	C1 Ryd(3d)	0.000167614	1.754298137 Hartree
14	C1 Ryd(3d)	0.000432852	2.023946468 Hartree
15	C1 Ryd(3d)	0.000998703	2.075888325 Hartree
16	C2 Cor(1s)	1.999996279	-10.293215862 Hartree
17	C2 Val(2s)	0.784412586	-0.080056326 Hartree
18	C2 Ryd(3s)	0.003806390	1.298306791 Hartree
19	C2 Ryd(4s)	0.000315477	3.491484371 Hartree
20	C2 Val(2p)	0.841720289	0.033855561 Hartree
21	C2 Ryd(3p)	0.007047862	0.765257674 Hartree
22	C2 Val(2p)	0.837973918	0.038184371 Hartree
23	C2 Ryd(3p)	0.016446546	0.872596638 Hartree
24	C2 Val(2p)	0.803653415	-0.111635205 Hartree
25	C2 Ryd(3p)	0.002017301	0.597084644 Hartree
26	C2 Ryd(3d)	0.002612245	2.564776753 Hartree
27	C2 Ryd(3d)	0.001601929	1.971881249 Hartree
28	C2 Ryd(3d)	0.001962006	2.080476135 Hartree
29	C2 Ryd(3d)	0.002715697	2.454592379 Hartree
30	C2 Ryd(3d)	0.000406472	2.293889956 Hartree
31	N3 Cor(1s)	1.999999754	-14.376662788 Hartree
32	N3 Val(2s)	1.255220598	-0.424755787 Hartree
33	N3 Ryd(3s)	0.000664579	1.602566196 Hartree
34	N3 Ryd(4s)	0.000032473	3.975041805 Hartree
35	N3 Val(2p)	1.311867821	-0.213538509 Hartree
36	N3 Ryd(3p)	0.001228510	1.248593564 Hartree
37	N3 Val(2p)	1.379628737	-0.232245577 Hartree
38	N3 Ryd(3p)	0.002215592	1.381425310 Hartree
39	N3 Val(2p)	1.668149545	-0.257767149 Hartree
40	N3 Ryd(3p)	0.002140344	0.788606858 Hartree
41	N3 Ryd(3d)	0.000807308	2.392456033 Hartree
42	N3 Ryd(3d)	0.000607549	1.892623658 Hartree
43	N3 Ryd(3d)	0.000156941	1.737718431 Hartree
44	N3 Ryd(3d)	0.001249572	2.443727347 Hartree
45	N3 Ryd(3d)	0.001196241	2.201445658 Hartree
46	C4 Cor(1s)	1.999996115	-10.230426798 Hartree
47	C4 Val(2s)	0.839742807	-0.055438786 Hartree
48	C4 Ryd(3s)	0.000795608	1.008755060 Hartree
49	C4 Ryd(4s)	0.000088263	4.205663652 Hartree
50	C4 Val(2p)	0.942268856	0.006898890 Hartree
51	C4 Ryd(3p)	0.006035054	1.080487683 Hartree
52	C4 Val(2p)	1.030655983	-0.000346486 Hartree
53	C4 Ryd(3p)	0.005354768	1.048582302 Hartree
54	C4 Val(2p)	1.043449309	-0.107137760 Hartree
55	C4 Ryd(3p)	0.001304865	0.672046538 Hartree
56	C4 Ryd(3d)	0.001126213	2.482189503 Hartree
57	C4 Ryd(3d)	0.000959101	1.936586129 Hartree
58	C4 Ryd(3d)	0.000836541	1.949055912 Hartree
59	C4 Ryd(3d)	0.000756158	2.515385751 Hartree
60	C4 Ryd(3d)	0.000517022	2.339720777 Hartree
61	C5 Cor(1s)	1.999996400	-10.195957367 Hartree
62	C5 Val(2s)	0.954987812	-0.090848862 Hartree
63	C5 Ryd(3s)	0.000504171	1.343999383 Hartree
64	C5 Ryd(4s)	0.000063433	3.963727347 Hartree
65	C5 Val(2p)	1.056503795	-0.001189192 Hartree
66	C5 Ryd(3p)	0.003512265	0.736007958 Hartree
67	C5 Val(2p)	1.187810237	-0.049004865 Hartree
68	C5 Ryd(3p)	0.004436031	1.146349580 Hartree
69	C5 Val(2p)	1.036236264	-0.108633769 Hartree
70	C5 Ryd(3p)	0.000465692	0.621611765 Hartree
71	C5 Ryd(3d)	0.000711544	2.390035294 Hartree
72	C5 Ryd(3d)	0.000644917	1.943032255 Hartree
73	C5 Ryd(3d)	0.000324986	1.796529065 Hartree
74	C5 Ryd(3d)	0.001037921	2.380810156 Hartree
75	C5 Ryd(3d)	0.000774953	2.270966832 Hartree
76	C6 Cor(1s)	1.999996295	-10.188032487 Hartree
77	C6 Val(2s)	0.965274127	-0.089694111 Hartree
78	C6 Ryd(3s)	0.000648335	1.262361485 Hartree
79	C6 Ryd(4s)	0.000058102	4.033413945 Hartree
80	C6 Val(2p)	1.176263557	-0.031405192 Hartree
81	C6 Ryd(3p)	0.004851748	1.073326219 Hartree
82	C6 Val(2p)	1.079558509	-0.009447602 Hartree
83	C6 Ryd(3p)	0.004354374	0.803620341 Hartree
84	C6 Val(2p)	1.040579785	-0.102185094 Hartree
85	C6 Ryd(3p)	0.000774845	0.626975103 Hartree
86	C6 Ryd(3d)	0.000757269	2.384072503 Hartree
87	C6 Ryd(3d)	0.000446712	1.829911804 Hartree
88	C6 Ryd(3d)	0.000515320	1.920856359 Hartree
89	C6 Ryd(3d)	0.000980131	2.376382679 Hartree
90	C6 Ryd(3d)	0.000770968	2.271726337 Hartree
91	C7 Cor(1s)	1.999995673	-10.246028689 Hartree
92	C7 Val(2s)	0.838798296	-0.071621225 Hartree
93	C7 Ryd(3s)	0.001215832	1.226408961 Hartree
94	C7 Ryd(4s)	0.000117212	3.963630337 Hartree
95	C7 Val(2p)	0.851899399	0.012989624 Hartree
96	C7 Ryd(3p)	0.008428818	0.945427312 Hartree
97	C7 Val(2p)	0.985750811	-0.006543088 Hartree
98	C7 Ryd(3p)	0.002885208	0.887129728 Hartree
99	C7 Val(2p)	0.991083968	-0.106649628 Hartree
100	C7 Ryd(3p)	0.000664290	0.650877656 Hartree
101	C7 Ryd(3d)	0.001461731	2.431691788 Hartree
102	C7 Ryd(3d)	0.001552370	1.970384219 Hartree
103	C7 Ryd(3d)	0.001033330	1.934547831 Hartree
104	C7 Ryd(3d)	0.001521697	2.497937152 Hartree
105	C7 Ryd(3d)	0.000543718	2.331058654 Hartree
106	C8 Cor(1s)	1.999996371	-10.189571715 Hartree
107	C8 Val(2s)	0.966494915	-0.093646838 Hartree
108	C8 Ryd(3s)	0.000520516	1.279898095 Hartree
109	C8 Ryd(4s)	0.000083585	4.031003344 Hartree
110	C8 Val(2p)	1.065506635	-0.001934264 Hartree
111	C8 Ryd(3p)	0.004050469	0.747792733 Hartree
112	C8 Val(2p)	1.191841632	-0.045962312 Hartree
113	C8 Ryd(3p)	0.004346253	1.141681599 Hartree
114	C8 Val(2p)	1.065548098	-0.106613248 Hartree
115	C8 Ryd(3p)	0.000568462	0.628028801 Hartree
116	C8 Ryd(3d)	0.000741940	2.389126637 Hartree
117	C8 Ryd(3d)	0.000591646	1.950148939 Hartree
118	C8 Ryd(3d)	0.000362040	1.798521040 Hartree
119	C8 Ryd(3d)	0.001032343	2.376521940 Hartree
120	C8 Ryd(3d)	0.000790373	2.271196661 Hartree
121	C9 Cor(1s)	1.999996167	-10.185092412 Hartree
122	C9 Val(2s)	0.962619638	-0.079114685 Hartree
123	C9 Ryd(3s)	0.000677603	1.279366853 Hartree
124	C9 Ryd(4s)	0.000055925	4.038068833 Hartree
125	C9 Val(2p)	1.190633960	-0.028868381 Hartree
126	C9 Ryd(3p)	0.004195400	1.114819564 Hartree
127	C9 Val(2p)	1.075243215	0.004248005 Hartree
128	C9 Ryd(3p)	0.004710644	0.861715119 Hartree
129	C9 Val(2p)	0.997089327	-0.095355341 Hartree
130	C9 Ryd(3p)	0.000648773	0.637873928 Hartree
131	C9 Ryd(3d)	0.000813442	2.414871455 Hartree
132	C9 Ryd(3d)	0.000448126	1.833325342 Hartree
133	C9 Ryd(3d)	0.000523123	1.921700707 Hartree
134	C9 Ryd(3d)	0.000966838	2.400380497 Hartree
135	C9 Ryd(3d)	0.000751531	2.284554935 Hartree
136	H10 Val(1s)	0.721327887	0.150930199 Hartree
137	H10 Ryd(2s)	0.001696811	0.678690380 Hartree
138	H11 Val(1s)	0.766074575	0.091702319 Hartree
139	H11 Ryd(2s)	0.001003683	0.595461451 Hartree
140	O12 Cor(1s)	1.999997543	-19.176800461 Hartree
141	O12 Val(2s)	1.664109230	-0.732033536 Hartree
142	O12 Ryd(3s)	0.000360670	2.208525452 Hartree
143	O12 Ryd(4s)	0.000029874	3.461736121 Hartree
144	O12 Val(2p)	1.658497438	-0.312585676 Hartree
145	O12 Ryd(3p)	0.001509996	1.094708211 Hartree
146	O12 Val(2p)	1.478822910	-0.289904120 Hartree
147	O12 Ryd(3p)	0.001417715	1.314128510 Hartree
148	O12 Val(2p)	1.876068616	-0.309219474 Hartree
149	O12 Ryd(3p)	0.001273869	0.960586017 Hartree
150	O12 Ryd(3d)	0.002490939	2.348900011 Hartree
151	O12 Ryd(3d)	0.002265545	1.899944758 Hartree
152	O12 Ryd(3d)	0.000293143	1.774704087 Hartree
153	O12 Ryd(3d)	0.002313259	2.284245968 Hartree
154	O12 Ryd(3d)	0.001784621	2.163632291 Hartree
155	H13 Val(1s)	0.512313069	0.132670457 Hartree
156	H13 Ryd(2s)	0.001469828	0.646494957 Hartree
157	H14 Val(1s)	0.748999089	0.112074917 Hartree
158	H14 Ryd(2s)	0.001099338	0.587735936 Hartree
159	H15 Val(1s)	0.768924323	0.087386074 Hartree
160	H15 Ryd(2s)	0.001019272	0.590101435 Hartree
161	H16 Val(1s)	0.582201748	0.124904056 Hartree
162	H16 Ryd(2s)	0.001805612	0.639128857 Hartree
163	O17 Cor(1s)	1.999997746	-19.113391244 Hartree
164	O17 Val(2s)	1.701019062	-0.645606329 Hartree
165	O17 Ryd(3s)	0.000568597	1.989275617 Hartree
166	O17 Ryd(4s)	0.000052568	3.610732823 Hartree
167	O17 Val(2p)	1.821955897	-0.237103846 Hartree
168	O17 Ryd(3p)	0.001747500	1.238055442 Hartree
169	O17 Val(2p)	1.611245299	-0.253284171 Hartree
170	O17 Ryd(3p)	0.000515550	1.372693772 Hartree
171	O17 Val(2p)	1.473981650	-0.223788546 Hartree
172	O17 Ryd(3p)	0.000828981	1.044804230 Hartree
173	O17 Ryd(3d)	0.003642985	2.301137222 Hartree
174	O17 Ryd(3d)	0.000512477	1.859681241 Hartree
175	O17 Ryd(3d)	0.003315692	1.998948745 Hartree
176	O17 Ryd(3d)	0.003784468	2.322231036 Hartree
177	O17 Ryd(3d)	0.001187281	2.087150814 Hartree
178	H18 Val(1s)	0.736377537	0.094317583 Hartree
179	H18 Ryd(2s)	0.000852733	0.644788193 Hartree
180	H19 Val(1s)	0.774137110	0.071217185 Hartree
181	H19 Ryd(2s)	0.000885940	0.655692851 Hartree
182	H20 Val(1s)	0.736377537	0.094317583 Hartree
183	H20 Ryd(2s)	0.000852733	0.644788193 Hartree

Natural Hybrid Orbitals

Display Range		- / 183
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994474	-10.196007526 Hartree
2	CR(1)C2 s(100.00%)	1.999996279	-10.293215862 Hartree
3	CR(1)N3 s(100.00%)	1.999999754	-14.376662788 Hartree
4	CR(1)C4 s(100.00%)	1.999996115	-10.230426798 Hartree
5	CR(1)C5 s(100.00%)	1.999996400	-10.195957367 Hartree
6	CR(1)C6 s(100.00%)	1.999996295	-10.188032487 Hartree
7	CR(1)C7 s(100.00%)	1.999995673	-10.246028689 Hartree
8	CR(1)C8 s(100.00%)	1.999996371	-10.189571715 Hartree
9	CR(1)C9 s(100.00%)	1.999996167	-10.185092412 Hartree
10	CR(1)O12 s(100.00%)	1.999997543	-19.176800461 Hartree
11	CR(1)O17 s(100.00%)	1.999997746	-19.113391244 Hartree
12	LP(1)N3 s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.668347044	-0.257909988 Hartree
13	LP(1)O12 s(45.42%)p1.20(54.50%)d0.00(0.08%)	1.980264254	-0.513769600 Hartree
14	LP(2)O12 s(0.00%)p1.00(99.87%)d0.00(0.13%)	1.878619753	-0.311233890 Hartree
15	LP(1)O17 s(59.07%)p0.69(40.89%)d0.00(0.05%)	1.975181375	-0.530984756 Hartree
16	LP(2)O17 s(0.01%)p99.99(99.80%)d15.94(0.19%)	1.861647580	-0.235728638 Hartree
17	BD(1)C1(C2) 1s(27.03%)p2.70(72.90%)d0.00(0.07%)	1.048253794	-0.096900190 Hartree
18	BD(1)C2(C1) 2s(35.61%)p1.81(64.33%)d0.00(0.06%)	0.994375983	-0.086072861 Hartree
19	BD(1)C1(H18) 1s(23.99%)p3.17(75.93%)d0.00(0.08%)	1.246881859	-0.131264493 Hartree
20	BD(1)H18(C1) 18s(100.00%)	0.736377369	0.094599612 Hartree
21	BD(1)C1(H19) 1s(24.97%)p3.00(74.95%)d0.00(0.08%)	1.222864413	-0.131039229 Hartree
22	BD(1)H19(C1) 19s(100.00%)	0.774136261	0.071817385 Hartree
23	BD(1)C1(H20) 1s(23.99%)p3.17(75.93%)d0.00(0.08%)	1.246881859	-0.131264493 Hartree
24	BD(1)H20(C1) 20s(100.00%)	0.736377369	0.094599612 Hartree
25	BD(1)C2(N3) 2s(31.27%)p2.19(68.61%)d0.00(0.13%)	0.774845732	0.022553693 Hartree
26	BD(1)N3(C2) 3s(37.07%)p1.70(62.86%)d0.00(0.07%)	1.294223721	-0.281907625 Hartree
27	BD(1)C2(O17) 2s(33.06%)p2.02(66.79%)d0.00(0.15%)	0.700639437	0.087990825 Hartree
28	BD(1)O17(C2) 17s(40.91%)p1.44(58.77%)d0.01(0.32%)	1.306824233	-0.366089860 Hartree
29	BD(2)C2(O17) 2s(0.00%)p1.00(99.75%)d0.00(0.25%)	0.803560637	-0.109236793 Hartree
30	BD(2)O17(C2) 17s(0.00%)p1.00(99.73%)d0.00(0.27%)	1.477787761	-0.224076407 Hartree
31	BD(1)N3(C4) 3s(36.49%)p1.74(63.45%)d0.00(0.06%)	1.237925831	-0.264843921 Hartree
32	BD(1)C4(N3) 4s(28.03%)p2.56(71.87%)d0.00(0.10%)	0.777211765	0.000320233 Hartree
33	BD(1)N3(H16) 3s(26.33%)p2.79(73.58%)d0.00(0.08%)	1.417472730	-0.317368576 Hartree
34	BD(1)H16(N3) 16s(100.00%)	0.582182902	0.128573135 Hartree
35	BD(1)C4(C5) 4s(35.24%)p1.84(64.71%)d0.00(0.05%)	1.014524740	-0.018711486 Hartree
36	BD(1)C5(C4) 5s(35.08%)p1.85(64.85%)d0.00(0.07%)	0.980787707	-0.004849187 Hartree
37	BD(1)C4(C9) 4s(36.60%)p1.73(63.36%)d0.00(0.04%)	1.023770686	-0.019629950 Hartree
38	BD(1)C9(C4) 9s(34.04%)p1.94(65.88%)d0.00(0.07%)	0.971439681	0.009984144 Hartree
39	BD(2)C4(C9) 4s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.043499542	-0.107979638 Hartree
40	BD(2)C9(C4) 9s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.997399852	-0.094792136 Hartree
41	BD(1)C5(C6) 5s(36.34%)p1.75(63.60%)d0.00(0.06%)	0.998494663	0.000557311 Hartree
42	BD(1)C6(C5) 6s(36.00%)p1.78(63.93%)d0.00(0.06%)	0.987137988	0.008594745 Hartree
43	BD(2)C5(C6) 5s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.036502558	-0.108561624 Hartree
44	BD(2)C6(C5) 6s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.041043020	-0.102348501 Hartree
45	BD(1)C5(H15) 5s(28.49%)p2.51(71.43%)d0.00(0.08%)	1.224191726	-0.120463546 Hartree
46	BD(1)H15(C5) 15s(100.00%)	0.768922356	0.088247703 Hartree
47	BD(1)C6(C7) 6s(34.45%)p1.90(65.48%)d0.00(0.07%)	0.996396696	-0.007648533 Hartree
48	BD(1)C7(C6) 7s(36.71%)p1.72(63.24%)d0.00(0.05%)	1.002650522	-0.015631467 Hartree
49	BD(1)C6(H14) 6s(29.48%)p2.39(70.45%)d0.00(0.07%)	1.242248817	-0.113591632 Hartree
50	BD(1)H14(C6) 14s(100.00%)	0.748996663	0.113060277 Hartree
51	BD(1)C7(C8) 7s(37.81%)p1.64(62.14%)d0.00(0.05%)	1.005989373	-0.016997167 Hartree
52	BD(1)C8(C7) 8s(34.78%)p1.87(65.15%)d0.00(0.07%)	1.002274187	-0.011015227 Hartree
53	BD(2)C7(C8) 7s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.991337680	-0.107528594 Hartree
54	BD(2)C8(C7) 8s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.065950178	-0.106839817 Hartree
55	BD(1)C7(O12) 7s(25.27%)p2.95(74.55%)d0.01(0.17%)	0.672428515	-0.017909646 Hartree
56	BD(1)O12(C7) 12s(34.15%)p1.92(65.70%)d0.00(0.15%)	1.345485353	-0.414315529 Hartree
57	BD(1)C8(C9) 8s(36.45%)p1.74(63.49%)d0.00(0.06%)	1.000484312	0.003568453 Hartree
58	BD(1)C9(C8) 9s(35.50%)p1.81(64.43%)d0.00(0.06%)	0.986602049	0.011248483 Hartree
59	BD(1)C8(H11) 8s(28.68%)p2.48(71.24%)d0.00(0.07%)	1.225539162	-0.116985227 Hartree
60	BD(1)H11(C8) 11s(100.00%)	0.766072621	0.092570101 Hartree
61	BD(1)C9(H10) 9s(30.40%)p2.29(69.54%)d0.00(0.07%)	1.274905584	-0.107597129 Hartree
62	BD(1)H10(C9) 10s(100.00%)	0.721314982	0.153299392 Hartree
63	BD(1)O12(H13) 12s(20.38%)p3.90(79.42%)d0.01(0.20%)	1.484214060	-0.405960122 Hartree
64	BD(1)H13(O12) 13s(100.00%)	0.512302612	0.135703260 Hartree
65	RY(1)C1 s(3.00%)p31.91(95.78%)d0.41(1.22%)	0.002146067	0.689119395 Hartree
66	RY(2)C1 s(33.61%)p1.46(48.96%)d0.52(17.43%)	0.000726604	1.128694692 Hartree
67	RY(3)C1 s(0.00%)p1.00(85.81%)d0.17(14.19%)	0.000527199	0.757956614 Hartree
68	RY(4)C1 s(0.00%)p1.00(9.42%)d9.62(90.58%)	0.000184656	1.867200446 Hartree
69	RY(5)C1 s(5.11%)p7.33(37.41%)d11.26(57.49%)	0.000091908	1.552834585 Hartree
70	RY(6)C1 s(65.00%)p0.16(10.36%)d0.38(24.64%)	0.000030853	2.292031252 Hartree
71	RY(7)C1 s(4.85%)p0.46(2.22%)d19.16(92.93%)	0.000017587	2.031381901 Hartree
72	RY(8)C1 s(77.61%)p0.05(3.69%)d0.24(18.69%)	0.000004943	3.110869251 Hartree
73	RY(9)C1 s(0.00%)p1.00(4.88%)d19.50(95.12%)	0.000001179	1.886817063 Hartree
74	RY(10)C1 s(10.84%)p0.16(1.76%)d8.06(87.40%)	0.000000183	2.206848900 Hartree
75	RY(1)C2 s(11.48%)p7.68(88.15%)d0.03(0.37%)	0.016116588	0.808519601 Hartree
76	RY(2)C2 s(3.49%)p18.36(64.14%)d9.26(32.36%)	0.008049940	1.346110648 Hartree
77	RY(3)C2 s(0.00%)p1.00(22.28%)d3.49(77.72%)	0.004287765	1.781277560 Hartree
78	RY(4)C2 s(4.62%)p7.50(34.65%)d13.14(60.73%)	0.002049488	1.961549750 Hartree
79	RY(5)C2 s(0.00%)p1.00(54.91%)d0.82(45.09%)	0.001233731	1.217556173 Hartree
80	RY(6)C2 s(45.25%)p0.10(4.41%)d1.11(50.34%)	0.000946237	1.706717094 Hartree
81	RY(7)C2 s(50.87%)p0.15(7.85%)d0.81(41.28%)	0.000241475	2.625981134 Hartree
82	RY(8)C2 s(83.95%)p0.01(0.98%)d0.18(15.07%)	0.000191720	2.982154453 Hartree
83	RY(9)C2 s(0.00%)p1.00(23.06%)d3.34(76.94%)	0.000152518	1.648209883 Hartree
84	RY(10)C2 s(0.40%)p0.24(0.10%)d99.99(99.51%)	0.000000881	2.277383832 Hartree
85	RY(1)N3 s(9.44%)p8.91(84.13%)d0.68(6.44%)	0.002662710	1.502837494 Hartree
86	RY(2)N3 s(0.00%)p1.00(89.69%)d0.11(10.31%)	0.002261673	0.869683233 Hartree
87	RY(3)N3 s(19.95%)p3.48(69.48%)d0.53(10.58%)	0.001382668	1.483151570 Hartree
88	RY(4)N3 s(0.00%)p1.00(5.53%)d17.10(94.47%)	0.000431433	1.831400700 Hartree
89	RY(5)N3 s(39.86%)p0.32(12.69%)d1.19(47.45%)	0.000276230	2.072947057 Hartree
90	RY(6)N3 s(21.06%)p0.99(20.78%)d2.76(58.16%)	0.000124551	1.809971827 Hartree
91	RY(7)N3 s(24.82%)p0.41(10.26%)d2.62(64.92%)	0.000025012	2.509341455 Hartree
92	RY(8)N3 s(0.00%)p1.00(4.79%)d19.86(95.21%)	0.000014231	1.718007854 Hartree
93	RY(9)N3 s(49.37%)p0.05(2.35%)d0.98(48.27%)	0.000014392	2.838586456 Hartree
94	RY(10)N3 s(35.61%)p0.01(0.42%)d1.80(63.98%)	0.000003586	3.022000302 Hartree
95	RY(1)C4 s(0.03%)p99.99(96.34%)d99.99(3.63%)	0.007071906	1.161601277 Hartree
96	RY(2)C4 s(2.80%)p31.23(87.53%)d3.45(9.66%)	0.003984719	1.261114732 Hartree
97	RY(3)C4 s(0.00%)p1.00(48.95%)d1.04(51.05%)	0.001986236	1.326735429 Hartree
98	RY(4)C4 s(0.00%)p1.00(0.83%)d99.99(99.17%)	0.000694669	1.922867966 Hartree
99	RY(5)C4 s(78.98%)p0.10(7.77%)d0.17(13.26%)	0.000475734	1.123346753 Hartree
100	RY(6)C4 s(0.00%)p1.00(50.25%)d0.99(49.75%)	0.000369370	1.308927064 Hartree
101	RY(7)C4 s(30.65%)p0.09(2.82%)d2.17(66.54%)	0.000167756	2.665984935 Hartree
102	RY(8)C4 s(36.03%)p0.07(2.47%)d1.71(61.50%)	0.000090900	2.913588413 Hartree
103	RY(9)C4 s(50.31%)p0.06(3.09%)d0.93(46.60%)	0.000036973	3.199164859 Hartree
104	RY(10)C4 s(1.33%)p0.04(0.05%)d74.14(98.62%)	0.000005555	2.345118580 Hartree
105	RY(1)C5 s(0.03%)p99.99(93.43%)d99.99(6.55%)	0.004198469	1.265575400 Hartree
106	RY(2)C5 s(0.32%)p99.99(97.60%)d6.55(2.08%)	0.002339351	0.785025154 Hartree
107	RY(3)C5 s(0.00%)p1.00(1.24%)d79.46(98.76%)	0.000772257	1.926992395 Hartree
108	RY(4)C5 s(0.00%)p1.00(89.29%)d0.12(10.71%)	0.000387935	0.716562477 Hartree
109	RY(5)C5 s(99.16%)p0.00(0.33%)d0.01(0.51%)	0.000183286	1.062646141 Hartree
110	RY(6)C5 s(8.62%)p0.23(2.01%)d10.37(89.38%)	0.000085708	2.492606053 Hartree
111	RY(7)C5 s(85.26%)p0.01(1.15%)d0.16(13.59%)	0.000040807	3.904790144 Hartree
112	RY(8)C5 s(5.74%)p0.96(5.50%)d15.46(88.76%)	0.000015742	2.363444149 Hartree
113	RY(9)C5 s(0.00%)p1.00(9.51%)d9.52(90.49%)	0.000009110	1.717546068 Hartree
114	RY(10)C5 s(0.97%)p0.11(0.11%)d99.99(98.93%)	0.000004703	2.341522012 Hartree
115	RY(1)C6 s(0.10%)p99.99(93.84%)d61.84(6.06%)	0.004436480	1.254157735 Hartree
116	RY(2)C6 s(0.16%)p99.99(98.52%)d8.38(1.32%)	0.002911410	0.760077685 Hartree
117	RY(3)C6 s(0.00%)p1.00(33.14%)d2.02(66.86%)	0.000686640	1.503803432 Hartree
118	RY(4)C6 s(0.00%)p1.00(63.77%)d0.57(36.23%)	0.000556886	1.087915422 Hartree
119	RY(5)C6 s(91.86%)p0.00(0.12%)d0.09(8.02%)	0.000253259	1.189984555 Hartree
120	RY(6)C6 s(8.69%)p0.16(1.40%)d10.34(89.91%)	0.000078785	2.253676649 Hartree
121	RY(7)C6 s(94.52%)p0.00(0.03%)d0.06(5.45%)	0.000040792	4.155563330 Hartree
122	RY(8)C6 s(0.00%)p1.00(3.14%)d30.90(96.86%)	0.000030116	1.786187819 Hartree
123	RY(9)C6 s(1.29%)p4.23(5.48%)d72.03(93.23%)	0.000010890	2.185254508 Hartree
124	RY(10)C6 s(3.44%)p0.22(0.75%)d27.85(95.81%)	0.000002004	2.388287561 Hartree
125	RY(1)C7 s(2.18%)p44.15(96.19%)d0.75(1.63%)	0.006627049	0.937299215 Hartree
126	RY(2)C7 s(3.08%)p26.50(81.63%)d4.96(15.29%)	0.002898634	1.194940571 Hartree
127	RY(3)C7 s(0.00%)p1.00(1.47%)d67.04(98.53%)	0.001999845	1.952976563 Hartree
128	RY(4)C7 s(39.49%)p0.06(2.32%)d1.47(58.20%)	0.001365756	1.965402903 Hartree
129	RY(5)C7 s(0.00%)p1.00(0.03%)d99.99(99.97%)	0.000752661	1.930535897 Hartree
130	RY(6)C7 s(15.96%)p1.06(16.86%)d4.21(67.18%)	0.000529262	1.985109747 Hartree
131	RY(7)C7 s(0.00%)p1.00(98.55%)d0.01(1.45%)	0.000243772	0.673176213 Hartree
132	RY(8)C7 s(81.57%)p0.00(0.09%)d0.22(18.34%)	0.000088942	2.887950123 Hartree
133	RY(9)C7 s(51.82%)p0.06(2.86%)d0.87(45.31%)	0.000043952	2.941760761 Hartree
134	RY(10)C7 s(6.11%)p0.02(0.12%)d15.36(93.77%)	0.000000718	2.356184202 Hartree
135	RY(1)C8 s(0.10%)p99.99(94.04%)d61.15(5.87%)	0.004004067	1.227038227 Hartree
136	RY(2)C8 s(0.03%)p99.99(98.26%)d57.24(1.71%)	0.002647406	0.800809047 Hartree
137	RY(3)C8 s(0.00%)p1.00(0.27%)d99.99(99.73%)	0.000682002	1.947083793 Hartree
138	RY(4)C8 s(0.00%)p1.00(92.41%)d0.08(7.59%)	0.000419926	0.687530136 Hartree
139	RY(5)C8 s(85.99%)p0.00(0.08%)d0.16(13.94%)	0.000279642	1.254018004 Hartree
140	RY(6)C8 s(13.29%)p0.02(0.27%)d6.50(86.44%)	0.000091778	2.169484364 Hartree
141	RY(7)C8 s(68.29%)p0.03(1.85%)d0.44(29.86%)	0.000067348	3.656502679 Hartree
142	RY(8)C8 s(30.16%)p0.18(5.57%)d2.13(64.27%)	0.000019664	2.752112542 Hartree
143	RY(9)C8 s(0.00%)p1.00(7.37%)d12.58(92.63%)	0.000018139	1.742311421 Hartree
144	RY(10)C8 s(2.23%)p0.02(0.05%)d43.86(97.72%)	0.000001096	2.360144734 Hartree
145	RY(1)C9 s(0.08%)p99.99(93.59%)d84.13(6.33%)	0.004125868	1.271261176 Hartree
146	RY(2)C9 s(0.09%)p99.99(99.72%)d2.27(0.20%)	0.003216769	0.821460430 Hartree
147	RY(3)C9 s(0.00%)p1.00(24.58%)d3.07(75.42%)	0.000698262	1.614982295 Hartree
148	RY(4)C9 s(0.00%)p1.00(70.89%)d0.41(29.11%)	0.000595588	0.997535872 Hartree
149	RY(5)C9 s(97.62%)p0.00(0.25%)d0.02(2.12%)	0.000182708	1.106335280 Hartree
150	RY(6)C9 s(0.06%)p4.06(0.24%)d99.99(99.70%)	0.000124309	2.419891814 Hartree
151	RY(7)C9 s(96.15%)p0.00(0.02%)d0.04(3.84%)	0.000044174	4.167196580 Hartree
152	RY(8)C9 s(3.89%)p1.62(6.29%)d23.06(89.81%)	0.000023064	2.261484382 Hartree
153	RY(9)C9 s(0.00%)p1.00(4.58%)d20.85(95.42%)	0.000015647	1.779818605 Hartree
154	RY(10)C9 s(2.17%)p0.02(0.04%)d45.11(97.79%)	0.000003988	2.328777035 Hartree
155	RY(1)H10 s(100.00%)	0.001709716	0.676321188 Hartree
156	RY(1)H11 s(100.00%)	0.001005638	0.594593669 Hartree
157	RY(1)O12 s(0.00%)p1.00(87.54%)d0.14(12.46%)	0.001262985	1.025199308 Hartree
158	RY(2)O12 s(5.96%)p14.26(84.94%)d1.53(9.10%)	0.001250294	1.220878068 Hartree
159	RY(3)O12 s(57.77%)p0.72(41.33%)d0.02(0.89%)	0.000070473	1.747318166 Hartree
160	RY(4)O12 s(24.00%)p1.86(44.75%)d1.30(31.24%)	0.000031143	1.858456447 Hartree
161	RY(5)O12 s(0.00%)p1.00(0.36%)d99.99(99.64%)	0.000014381	1.735360471 Hartree
162	RY(6)O12 s(12.34%)p1.46(18.03%)d5.64(69.63%)	0.000014066	2.098640607 Hartree
163	RY(7)O12 s(7.81%)p0.67(5.25%)d11.12(86.94%)	0.000004935	2.384018889 Hartree
164	RY(8)O12 s(0.00%)p1.00(12.23%)d7.18(87.77%)	0.000004054	1.876689498 Hartree
165	RY(9)O12 s(82.90%)p0.06(4.80%)d0.15(12.30%)	0.000001230	3.347376031 Hartree
166	RY(10)O12 s(9.26%)p0.14(1.27%)d9.66(89.47%)	0.000000846	2.218710276 Hartree
167	RY(1)H13 s(100.00%)	0.001480284	0.643462154 Hartree
168	RY(1)H14 s(100.00%)	0.001101764	0.586750577 Hartree
169	RY(1)H15 s(100.00%)	0.001021239	0.589239805 Hartree
170	RY(1)H16 s(100.00%)	0.001824458	0.635459778 Hartree
171	RY(1)O17 s(1.08%)p91.14(98.63%)d0.27(0.29%)	0.001751445	1.278076728 Hartree
172	RY(2)O17 s(0.00%)p1.00(97.28%)d0.03(2.72%)	0.000837252	1.040800726 Hartree
173	RY(3)O17 s(9.54%)p8.73(83.34%)d0.75(7.12%)	0.000147188	1.371427071 Hartree
174	RY(4)O17 s(85.80%)p0.08(6.61%)d0.09(7.58%)	0.000117404	2.054419653 Hartree
175	RY(5)O17 s(41.18%)p0.02(0.62%)d1.41(58.19%)	0.000033493	2.697009457 Hartree
176	RY(6)O17 s(32.89%)p0.21(6.80%)d1.83(60.31%)	0.000013471	2.375486151 Hartree
177	RY(7)O17 s(0.00%)p1.00(0.20%)d99.99(99.80%)	0.000013297	1.846474347 Hartree
178	RY(8)O17 s(0.35%)p0.07(0.03%)d99.99(99.62%)	0.000002222	1.897612089 Hartree
179	RY(9)O17 s(0.00%)p1.00(2.79%)d34.89(97.21%)	0.000000489	2.016447005 Hartree
180	RY(10)O17 s(29.16%)p0.15(4.51%)d2.27(66.33%)	0.000000794	3.244054486 Hartree
181	RY(1)H18 s(100.00%)	0.000852900	0.644506163 Hartree
182	RY(1)H19 s(100.00%)	0.000886789	0.655092651 Hartree
183	RY(1)H20 s(100.00%)	0.000852900	0.644506163 Hartree

Natural Bond Orbitals

Display Range		- / 183
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	486	1.999994474	-10.196007526 Hartree
2	CR(1)C2	487	1.999996279	-10.293215862 Hartree
3	CR(1)N3	488	1.999999754	-14.376662788 Hartree
4	CR(1)C4	489	1.999996115	-10.230426798 Hartree
5	CR(1)C5	490	1.999996400	-10.195957367 Hartree
6	CR(1)C6	491	1.999996295	-10.188032487 Hartree
7	CR(1)C7	492	1.999995673	-10.246028689 Hartree
8	CR(1)C8	493	1.999996371	-10.189571715 Hartree
9	CR(1)C9	494	1.999996167	-10.185092412 Hartree
10	CR(1)O12	495	1.999997543	-19.176800461 Hartree
11	CR(1)O17	496	1.999997746	-19.113391244 Hartree
12	LP(1)N3	497	1.668347044	-0.257909988 Hartree
13	LP(1)O12	498	1.980264254	-0.513769600 Hartree
14	LP(2)O12	499	1.878619753	-0.311233890 Hartree
15	LP(1)O17	500	1.975181375	-0.530984756 Hartree
16	LP(2)O17	501	1.861647580	-0.235728638 Hartree
17	BD(1)C1-C2	502, 503	1.986886681	-0.560710289 Hartree
18	BD(1)C1-H18	504, 505	1.977950056	-0.480948814 Hartree
19	BD(1)C1-H19	506, 507	1.990129740	-0.492773491 Hartree
20	BD(1)C1-H20	508, 509	1.977950056	-0.480948814 Hartree
21	BD(1)C2-N3	510, 511	1.991453202	-0.724076198 Hartree
22	BD(1)C2-O17	512, 513	1.994875562	-0.883256032 Hartree
23	BD(2)C2-O17	514, 515	1.992381338	-0.355532899 Hartree
24	BD(1)N3-C4	516, 517	1.986836296	-0.690743005 Hartree
25	BD(1)N3-H16	518, 519	1.984457482	-0.624241410 Hartree
26	BD(1)C4-C5	520, 521	1.976469201	-0.591025704 Hartree
27	BD(1)C4-C9	522, 523	1.974263921	-0.586548691 Hartree
28	BD(2)C4-C9	524, 525	1.649930081	-0.242658720 Hartree
29	BD(1)C5-C6	526, 527	1.975385664	-0.586014046 Hartree
30	BD(2)C5-C6	528, 529	1.726373644	-0.247781496 Hartree
31	BD(1)C5-H15	530, 531	1.980855857	-0.491771867 Hartree
32	BD(1)C6-C7	532, 533	1.975025968	-0.594014047 Hartree
33	BD(1)C6-H14	534, 535	1.979899357	-0.481661978 Hartree
34	BD(1)C7-C8	536, 537	1.982270547	-0.601794823 Hartree
35	BD(2)C7-C8	538, 539	1.660230003	-0.249990882 Hartree
36	BD(1)C7-O12	540, 541	1.995013536	-0.791772252 Hartree
37	BD(1)C8-C9	542, 543	1.973767536	-0.578933255 Hartree
38	BD(1)C8-H11	544, 545	1.979308476	-0.487840430 Hartree
39	BD(1)C9-H10	546, 547	1.979142057	-0.470309019 Hartree
40	BD(1)O12-H13	548, 549	1.988919112	-0.685766327 Hartree
41	BD*(1)C1-C2		0.055743096	0.377737237 Hartree
42	BD*(1)C1-H18		0.005309172	0.444283934 Hartree
43	BD*(1)C1-H19		0.006870934	0.433551646 Hartree
44	BD*(1)C1-H20		0.005309172	0.444283934 Hartree
45	BD*(1)C2-N3		0.077616251	0.464722267 Hartree
46	BD*(1)C2-O17		0.012588109	0.605156997 Hartree
47	BD*(2)C2-O17		0.288967060	0.022219698 Hartree
48	BD*(1)N3-C4		0.028301300	0.426219317 Hartree
49	BD*(1)N3-H16		0.015198150	0.435445970 Hartree
50	BD*(1)C4-C5		0.018843246	0.567465030 Hartree
51	BD*(1)C4-C9		0.020946446	0.576902885 Hartree
52	BD*(2)C4-C9		0.390969312	0.039886946 Hartree
53	BD*(1)C5-C6		0.010246986	0.595166102 Hartree
54	BD*(2)C5-C6		0.351171934	0.036871370 Hartree
55	BD*(1)C5-H15		0.012258225	0.459556025 Hartree
56	BD*(1)C6-C7		0.024021250	0.570734047 Hartree
57	BD*(1)C6-H14		0.011346122	0.481130623 Hartree
58	BD*(1)C7-C8		0.025993013	0.573782429 Hartree
59	BD*(2)C7-C8		0.397057856	0.035622471 Hartree
60	BD*(1)C7-O12		0.022900333	0.359547076 Hartree
61	BD*(1)C8-C9		0.013318825	0.593750191 Hartree
62	BD*(1)C8-H11		0.012303306	0.463425304 Hartree
63	BD*(1)C9-H10		0.017078510	0.516011281 Hartree
64	BD*(1)O12-H13		0.007597560	0.415509466 Hartree
65	RY(1)C1	550	0.002146067	0.689119395 Hartree
66	RY(2)C1	551	0.000726604	1.128694692 Hartree
67	RY(3)C1	552	0.000527199	0.757956614 Hartree
68	RY(4)C1	553	0.000184656	1.867200446 Hartree
69	RY(5)C1	554	0.000091908	1.552834585 Hartree
70	RY(6)C1	555	0.000030853	2.292031252 Hartree
71	RY(7)C1	556	0.000017587	2.031381901 Hartree
72	RY(8)C1	557	0.000004943	3.110869251 Hartree
73	RY(9)C1	558	0.000001179	1.886817063 Hartree
74	RY(10)C1	559	0.000000183	2.206848900 Hartree
75	RY(1)C2	560	0.016116588	0.808519601 Hartree
76	RY(2)C2	561	0.008049940	1.346110648 Hartree
77	RY(3)C2	562	0.004287765	1.781277560 Hartree
78	RY(4)C2	563	0.002049488	1.961549750 Hartree
79	RY(5)C2	564	0.001233731	1.217556173 Hartree
80	RY(6)C2	565	0.000946237	1.706717094 Hartree
81	RY(7)C2	566	0.000241475	2.625981134 Hartree
82	RY(8)C2	567	0.000191720	2.982154453 Hartree
83	RY(9)C2	568	0.000152518	1.648209883 Hartree
84	RY(10)C2	569	0.000000881	2.277383832 Hartree
85	RY(1)N3	570	0.002662710	1.502837494 Hartree
86	RY(2)N3	571	0.002261673	0.869683233 Hartree
87	RY(3)N3	572	0.001382668	1.483151570 Hartree
88	RY(4)N3	573	0.000431433	1.831400700 Hartree
89	RY(5)N3	574	0.000276230	2.072947057 Hartree
90	RY(6)N3	575	0.000124551	1.809971827 Hartree
91	RY(7)N3	576	0.000025012	2.509341455 Hartree
92	RY(8)N3	577	0.000014231	1.718007854 Hartree
93	RY(9)N3	578	0.000014392	2.838586456 Hartree
94	RY(10)N3	579	0.000003586	3.022000302 Hartree
95	RY(1)C4	580	0.007071906	1.161601277 Hartree
96	RY(2)C4	581	0.003984719	1.261114732 Hartree
97	RY(3)C4	582	0.001986236	1.326735429 Hartree
98	RY(4)C4	583	0.000694669	1.922867966 Hartree
99	RY(5)C4	584	0.000475734	1.123346753 Hartree
100	RY(6)C4	585	0.000369370	1.308927064 Hartree
101	RY(7)C4	586	0.000167756	2.665984935 Hartree
102	RY(8)C4	587	0.000090900	2.913588413 Hartree
103	RY(9)C4	588	0.000036973	3.199164859 Hartree
104	RY(10)C4	589	0.000005555	2.345118580 Hartree
105	RY(1)C5	590	0.004198469	1.265575400 Hartree
106	RY(2)C5	591	0.002339351	0.785025154 Hartree
107	RY(3)C5	592	0.000772257	1.926992395 Hartree
108	RY(4)C5	593	0.000387935	0.716562477 Hartree
109	RY(5)C5	594	0.000183286	1.062646141 Hartree
110	RY(6)C5	595	0.000085708	2.492606053 Hartree
111	RY(7)C5	596	0.000040807	3.904790144 Hartree
112	RY(8)C5	597	0.000015742	2.363444149 Hartree
113	RY(9)C5	598	0.000009110	1.717546068 Hartree
114	RY(10)C5	599	0.000004703	2.341522012 Hartree
115	RY(1)C6	600	0.004436480	1.254157735 Hartree
116	RY(2)C6	601	0.002911410	0.760077685 Hartree
117	RY(3)C6	602	0.000686640	1.503803432 Hartree
118	RY(4)C6	603	0.000556886	1.087915422 Hartree
119	RY(5)C6	604	0.000253259	1.189984555 Hartree
120	RY(6)C6	605	0.000078785	2.253676649 Hartree
121	RY(7)C6	606	0.000040792	4.155563330 Hartree
122	RY(8)C6	607	0.000030116	1.786187819 Hartree
123	RY(9)C6	608	0.000010890	2.185254508 Hartree
124	RY(10)C6	609	0.000002004	2.388287561 Hartree
125	RY(1)C7	610	0.006627049	0.937299215 Hartree
126	RY(2)C7	611	0.002898634	1.194940571 Hartree
127	RY(3)C7	612	0.001999845	1.952976563 Hartree
128	RY(4)C7	613	0.001365756	1.965402903 Hartree
129	RY(5)C7	614	0.000752661	1.930535897 Hartree
130	RY(6)C7	615	0.000529262	1.985109747 Hartree
131	RY(7)C7	616	0.000243772	0.673176213 Hartree
132	RY(8)C7	617	0.000088942	2.887950123 Hartree
133	RY(9)C7	618	0.000043952	2.941760761 Hartree
134	RY(10)C7	619	0.000000718	2.356184202 Hartree
135	RY(1)C8	620	0.004004067	1.227038227 Hartree
136	RY(2)C8	621	0.002647406	0.800809047 Hartree
137	RY(3)C8	622	0.000682002	1.947083793 Hartree
138	RY(4)C8	623	0.000419926	0.687530136 Hartree
139	RY(5)C8	624	0.000279642	1.254018004 Hartree
140	RY(6)C8	625	0.000091778	2.169484364 Hartree
141	RY(7)C8	626	0.000067348	3.656502679 Hartree
142	RY(8)C8	627	0.000019664	2.752112542 Hartree
143	RY(9)C8	628	0.000018139	1.742311421 Hartree
144	RY(10)C8	629	0.000001096	2.360144734 Hartree
145	RY(1)C9	630	0.004125868	1.271261176 Hartree
146	RY(2)C9	631	0.003216769	0.821460430 Hartree
147	RY(3)C9	632	0.000698262	1.614982295 Hartree
148	RY(4)C9	633	0.000595588	0.997535872 Hartree
149	RY(5)C9	634	0.000182708	1.106335280 Hartree
150	RY(6)C9	635	0.000124309	2.419891814 Hartree
151	RY(7)C9	636	0.000044174	4.167196580 Hartree
152	RY(8)C9	637	0.000023064	2.261484382 Hartree
153	RY(9)C9	638	0.000015647	1.779818605 Hartree
154	RY(10)C9	639	0.000003988	2.328777035 Hartree
155	RY(1)H10	640	0.001709716	0.676321188 Hartree
156	RY(1)H11	641	0.001005638	0.594593669 Hartree
157	RY(1)O12	642	0.001262985	1.025199308 Hartree
158	RY(2)O12	643	0.001250294	1.220878068 Hartree
159	RY(3)O12	644	0.000070473	1.747318166 Hartree
160	RY(4)O12	645	0.000031143	1.858456447 Hartree
161	RY(5)O12	646	0.000014381	1.735360471 Hartree
162	RY(6)O12	647	0.000014066	2.098640607 Hartree
163	RY(7)O12	648	0.000004935	2.384018889 Hartree
164	RY(8)O12	649	0.000004054	1.876689498 Hartree
165	RY(9)O12	650	0.000001230	3.347376031 Hartree
166	RY(10)O12	651	0.000000846	2.218710276 Hartree
167	RY(1)H13	652	0.001480284	0.643462154 Hartree
168	RY(1)H14	653	0.001101764	0.586750577 Hartree
169	RY(1)H15	654	0.001021239	0.589239805 Hartree
170	RY(1)H16	655	0.001824458	0.635459778 Hartree
171	RY(1)O17	656	0.001751445	1.278076728 Hartree
172	RY(2)O17	657	0.000837252	1.040800726 Hartree
173	RY(3)O17	658	0.000147188	1.371427071 Hartree
174	RY(4)O17	659	0.000117404	2.054419653 Hartree
175	RY(5)O17	660	0.000033493	2.697009457 Hartree
176	RY(6)O17	661	0.000013471	2.375486151 Hartree
177	RY(7)O17	662	0.000013297	1.846474347 Hartree
178	RY(8)O17	663	0.000002222	1.897612089 Hartree
179	RY(9)O17	664	0.000000489	2.016447005 Hartree
180	RY(10)O17	665	0.000000794	3.244054486 Hartree
181	RY(1)H18	666	0.000852900	0.644506163 Hartree
182	RY(1)H19	667	0.000886789	0.655092651 Hartree
183	RY(1)H20	668	0.000852900	0.644506163 Hartree

Quote

THE ... SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES OF THE UNIVERSE WERE ACCIDENT AND ERROR. -- FRANK HERBERT IN DUNE

WebMO Job Summary

286687: C8H9O2N acetaminophen Cs, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote