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	-515.479673118 Hartree
Dipole Moment	4.6824 Debye
Server	batch (116451)
CPU time	40.4 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	3.6000922	0.12008614973
b	0.5428619	0.01810792385
c	0.4731120	0.01578131762

Partial Charges

Atom	Symbol	Charge
1	C	-0.540347
2	C	0.601660
3	N	-0.711188
4	C	0.350802
5	C	-0.201666
6	C	-0.198088
7	C	0.354542
8	C	-0.174702
9	C	-0.166688
10	H	0.190144
11	H	0.144788
12	O	-0.645500
13	H	0.405562
14	H	0.119473
15	H	0.121013
16	H	0.326497
17	O	-0.496508
18	H	0.189394
19	H	0.189394
20	H	0.141421

Molecular Orbitals

Display Range		- / 183
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.17701 Hartree
2	-	2	-19.11309 Hartree
3	-	2	-14.37659 Hartree
4	-	2	-10.29300 Hartree
5	-	2	-10.24614 Hartree
6	-	2	-10.23067 Hartree
7	-	2	-10.19754 Hartree
8	-	2	-10.19588 Hartree
9	-	2	-10.19390 Hartree
10	-	2	-10.18390 Hartree
11	-	2	-10.18330 Hartree
12	-	2	-1.05644 Hartree
13	-	2	-1.03353 Hartree
14	-	2	-0.93894 Hartree
15	-	2	-0.84447 Hartree
16	-	2	-0.75904 Hartree
17	-	2	-0.74966 Hartree
18	-	2	-0.71809 Hartree
19	-	2	-0.64037 Hartree
20	-	2	-0.61336 Hartree
21	-	2	-0.58164 Hartree
22	-	2	-0.54539 Hartree
23	-	2	-0.52843 Hartree
24	-	2	-0.48404 Hartree
25	-	2	-0.46332 Hartree
26	-	2	-0.45152 Hartree
27	-	2	-0.44163 Hartree
28	-	2	-0.42596 Hartree
29	-	2	-0.41714 Hartree
30	-	2	-0.40759 Hartree
31	-	2	-0.40208 Hartree
32	-	2	-0.39134 Hartree
33	-	2	-0.38485 Hartree
34	-	2	-0.37699 Hartree
35	-	2	-0.34176 Hartree
36	-	2	-0.33763 Hartree
37	-	2	-0.28471 Hartree
38	-	2	-0.25233 Hartree
39	-	2	-0.24901 Hartree
40	-	2	-0.20128 Hartree
41	-	0	-0.00274 Hartree
42	-	0	-0.00132 Hartree
43	-	0	0.05490 Hartree
44	-	0	0.06281 Hartree
45	-	0	0.06743 Hartree
46	-	0	0.09852 Hartree
47	-	0	0.12738 Hartree
48	-	0	0.14555 Hartree
49	-	0	0.16541 Hartree
50	-	0	0.17252 Hartree
51	-	0	0.17449 Hartree
52	-	0	0.17724 Hartree
53	-	0	0.20319 Hartree
54	-	0	0.22368 Hartree
55	-	0	0.23546 Hartree
56	-	0	0.26078 Hartree
57	-	0	0.30266 Hartree
58	-	0	0.31948 Hartree
59	-	0	0.32364 Hartree
60	-	0	0.35610 Hartree
61	-	0	0.37338 Hartree
62	-	0	0.41680 Hartree
63	-	0	0.49939 Hartree
64	-	0	0.51290 Hartree
65	-	0	0.51524 Hartree
66	-	0	0.53202 Hartree
67	-	0	0.53550 Hartree
68	-	0	0.54335 Hartree
69	-	0	0.56484 Hartree
70	-	0	0.57881 Hartree
71	-	0	0.58140 Hartree
72	-	0	0.58771 Hartree
73	-	0	0.59775 Hartree
74	-	0	0.61362 Hartree
75	-	0	0.62202 Hartree
76	-	0	0.62421 Hartree
77	-	0	0.62759 Hartree
78	-	0	0.65609 Hartree
79	-	0	0.67381 Hartree
80	-	0	0.68537 Hartree
81	-	0	0.70372 Hartree
82	-	0	0.73635 Hartree
83	-	0	0.75809 Hartree
84	-	0	0.77181 Hartree
85	-	0	0.80372 Hartree
86	-	0	0.81728 Hartree
87	-	0	0.82424 Hartree
88	-	0	0.84739 Hartree
89	-	0	0.85476 Hartree
90	-	0	0.87305 Hartree
91	-	0	0.88552 Hartree
92	-	0	0.88993 Hartree
93	-	0	0.90313 Hartree
94	-	0	0.91474 Hartree
95	-	0	0.94222 Hartree
96	-	0	0.95109 Hartree
97	-	0	0.96059 Hartree
98	-	0	0.96423 Hartree
99	-	0	0.98664 Hartree
100	-	0	1.00650 Hartree
101	-	0	1.02828 Hartree
102	-	0	1.04173 Hartree
103	-	0	1.06292 Hartree
104	-	0	1.13403 Hartree
105	-	0	1.16113 Hartree
106	-	0	1.17744 Hartree
107	-	0	1.23554 Hartree
108	-	0	1.23871 Hartree
109	-	0	1.25050 Hartree
110	-	0	1.28645 Hartree
111	-	0	1.30234 Hartree
112	-	0	1.33491 Hartree
113	-	0	1.35731 Hartree
114	-	0	1.36352 Hartree
115	-	0	1.37868 Hartree
116	-	0	1.45054 Hartree
117	-	0	1.45712 Hartree
118	-	0	1.46731 Hartree
119	-	0	1.50224 Hartree
120	-	0	1.51372 Hartree
121	-	0	1.53697 Hartree
122	-	0	1.57347 Hartree
123	-	0	1.67525 Hartree
124	-	0	1.71260 Hartree
125	-	0	1.73398 Hartree
126	-	0	1.75014 Hartree
127	-	0	1.78971 Hartree
128	-	0	1.80844 Hartree
129	-	0	1.81005 Hartree
130	-	0	1.82238 Hartree
131	-	0	1.84051 Hartree
132	-	0	1.86995 Hartree
133	-	0	1.87350 Hartree
134	-	0	1.91370 Hartree
135	-	0	1.94048 Hartree
136	-	0	1.94346 Hartree
137	-	0	1.96032 Hartree
138	-	0	1.98032 Hartree
139	-	0	2.03287 Hartree
140	-	0	2.04984 Hartree
141	-	0	2.06867 Hartree
142	-	0	2.11880 Hartree
143	-	0	2.13509 Hartree
144	-	0	2.14242 Hartree
145	-	0	2.20818 Hartree
146	-	0	2.21496 Hartree
147	-	0	2.25679 Hartree
148	-	0	2.27420 Hartree
149	-	0	2.30861 Hartree
150	-	0	2.31975 Hartree
151	-	0	2.33865 Hartree
152	-	0	2.34117 Hartree
153	-	0	2.40818 Hartree
154	-	0	2.42001 Hartree
155	-	0	2.44609 Hartree
156	-	0	2.50102 Hartree
157	-	0	2.53775 Hartree
158	-	0	2.59057 Hartree
159	-	0	2.62871 Hartree
160	-	0	2.65052 Hartree
161	-	0	2.69173 Hartree
162	-	0	2.70590 Hartree
163	-	0	2.72828 Hartree
164	-	0	2.75655 Hartree
165	-	0	2.81485 Hartree
166	-	0	2.88427 Hartree
167	-	0	2.94794 Hartree
168	-	0	2.96426 Hartree
169	-	0	2.98732 Hartree
170	-	0	3.07537 Hartree
171	-	0	3.29402 Hartree
172	-	0	3.43520 Hartree
173	-	0	3.93847 Hartree
174	-	0	4.03762 Hartree
175	-	0	4.09052 Hartree
176	-	0	4.11868 Hartree
177	-	0	4.12480 Hartree
178	-	0	4.17626 Hartree
179	-	0	4.23403 Hartree
180	-	0	4.33082 Hartree
181	-	0	4.40853 Hartree
182	-	0	4.53690 Hartree
183	-	0	4.77611 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.76265
2	C	0.68992
3	N	-0.62757
4	C	0.12604
5	C	-0.25032
6	C	-0.30895
7	C	0.31237
8	C	-0.27337
9	C	-0.24201
10	H	0.27970
11	H	0.25269
12	O	-0.68833
13	H	0.48497
14	H	0.23355
15	H	0.23097
16	H	0.41604
17	O	-0.62052
18	H	0.26175
19	H	0.26175
20	H	0.22397

Natural Atomic Orbitals

Display Range		- / 183
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997129	-10.195861616 Hartree
2	C1 Val(2s)	1.137475599	-0.213937127 Hartree
3	C1 Ryd(3s)	0.000301076	1.404501445 Hartree
4	C1 Ryd(4s)	0.000016799	4.115947051 Hartree
5	C1 Val(2p)	1.208069804	-0.098820745 Hartree
6	C1 Ryd(3p)	0.001639947	0.611485024 Hartree
7	C1 Val(2p)	1.146109290	-0.085388014 Hartree
8	C1 Ryd(3p)	0.001159398	0.608182633 Hartree
9	C1 Val(2p)	1.263153790	-0.105518210 Hartree
10	C1 Ryd(3p)	0.000505674	0.607310543 Hartree
11	C1 Ryd(3d)	0.001242072	2.195461266 Hartree
12	C1 Ryd(3d)	0.001366220	2.154383843 Hartree
13	C1 Ryd(3d)	0.000164622	1.754185670 Hartree
14	C1 Ryd(3d)	0.000434508	2.024854526 Hartree
15	C1 Ryd(3d)	0.001009176	2.076523483 Hartree
16	C2 Cor(1s)	1.999996911	-10.292975841 Hartree
17	C2 Val(2s)	0.783171003	-0.079569493 Hartree
18	C2 Ryd(3s)	0.003480131	1.342805946 Hartree
19	C2 Ryd(4s)	0.000314179	3.458816451 Hartree
20	C2 Val(2p)	0.842599659	0.031828901 Hartree
21	C2 Ryd(3p)	0.006980246	0.758063391 Hartree
22	C2 Val(2p)	0.842248291	0.034180771 Hartree
23	C2 Ryd(3p)	0.016329072	0.869186233 Hartree
24	C2 Val(2p)	0.803597626	-0.111109714 Hartree
25	C2 Ryd(3p)	0.002024017	0.597770794 Hartree
26	C2 Ryd(3d)	0.002602501	2.555596005 Hartree
27	C2 Ryd(3d)	0.001606033	1.974920263 Hartree
28	C2 Ryd(3d)	0.001933626	2.079930937 Hartree
29	C2 Ryd(3d)	0.002782150	2.449053324 Hartree
30	C2 Ryd(3d)	0.000416384	2.294061011 Hartree
31	N3 Cor(1s)	1.999999815	-14.376539644 Hartree
32	N3 Val(2s)	1.252391891	-0.424031515 Hartree
33	N3 Ryd(3s)	0.000616838	1.634108850 Hartree
34	N3 Ryd(4s)	0.000036042	3.971691841 Hartree
35	N3 Val(2p)	1.315915421	-0.216178347 Hartree
36	N3 Ryd(3p)	0.001542961	1.222345024 Hartree
37	N3 Val(2p)	1.379496569	-0.233630798 Hartree
38	N3 Ryd(3p)	0.002568148	1.362949387 Hartree
39	N3 Val(2p)	1.668809320	-0.257506563 Hartree
40	N3 Ryd(3p)	0.002234674	0.789375026 Hartree
41	N3 Ryd(3d)	0.000767611	2.394656484 Hartree
42	N3 Ryd(3d)	0.000609604	1.890290576 Hartree
43	N3 Ryd(3d)	0.000155934	1.738116063 Hartree
44	N3 Ryd(3d)	0.001233941	2.438976109 Hartree
45	N3 Ryd(3d)	0.001188314	2.203743895 Hartree
46	C4 Cor(1s)	1.999997439	-10.230638903 Hartree
47	C4 Val(2s)	0.836937158	-0.054768010 Hartree
48	C4 Ryd(3s)	0.000658619	1.022887846 Hartree
49	C4 Ryd(4s)	0.000083576	4.208455668 Hartree
50	C4 Val(2p)	0.945519407	0.003198973 Hartree
51	C4 Ryd(3p)	0.005558771	1.068531622 Hartree
52	C4 Val(2p)	1.032985034	-0.004491192 Hartree
53	C4 Ryd(3p)	0.004806205	1.040981089 Hartree
54	C4 Val(2p)	1.041888098	-0.106950184 Hartree
55	C4 Ryd(3p)	0.001330583	0.672431484 Hartree
56	C4 Ryd(3d)	0.001126179	2.478159425 Hartree
57	C4 Ryd(3d)	0.000966577	1.938105742 Hartree
58	C4 Ryd(3d)	0.000830398	1.948559076 Hartree
59	C4 Ryd(3d)	0.000747452	2.513328516 Hartree
60	C4 Ryd(3d)	0.000524282	2.341166978 Hartree
61	C5 Cor(1s)	1.999997839	-10.197504190 Hartree
62	C5 Val(2s)	0.949960497	-0.090875876 Hartree
63	C5 Ryd(3s)	0.000530930	1.286767930 Hartree
64	C5 Ryd(4s)	0.000072598	4.035845657 Hartree
65	C5 Val(2p)	1.058563278	-0.005289776 Hartree
66	C5 Ryd(3p)	0.003340381	0.731320943 Hartree
67	C5 Val(2p)	1.188425893	-0.055199023 Hartree
68	C5 Ryd(3p)	0.004727261	1.123682546 Hartree
69	C5 Val(2p)	1.040636693	-0.110022816 Hartree
70	C5 Ryd(3p)	0.000592890	0.618648567 Hartree
71	C5 Ryd(3d)	0.000690246	2.386798755 Hartree
72	C5 Ryd(3d)	0.000650992	1.939525978 Hartree
73	C5 Ryd(3d)	0.000316824	1.795503266 Hartree
74	C5 Ryd(3d)	0.001031059	2.374444402 Hartree
75	C5 Ryd(3d)	0.000784099	2.269451750 Hartree
76	C6 Cor(1s)	1.999997800	-10.193907728 Hartree
77	C6 Val(2s)	0.960471102	-0.095573401 Hartree
78	C6 Ryd(3s)	0.000536592	1.225183897 Hartree
79	C6 Ryd(4s)	0.000084822	4.085016916 Hartree
80	C6 Val(2p)	1.173333454	-0.046395075 Hartree
81	C6 Ryd(3p)	0.004795194	1.032127733 Hartree
82	C6 Val(2p)	1.087806199	-0.018853696 Hartree
83	C6 Ryd(3p)	0.003801008	0.815027227 Hartree
84	C6 Val(2p)	1.073861367	-0.110774467 Hartree
85	C6 Ryd(3p)	0.000757438	0.620970935 Hartree
86	C6 Ryd(3d)	0.000793379	2.374831461 Hartree
87	C6 Ryd(3d)	0.000391435	1.821351371 Hartree
88	C6 Ryd(3d)	0.000573506	1.916364131 Hartree
89	C6 Ryd(3d)	0.000942047	2.367622719 Hartree
90	C6 Ryd(3d)	0.000807357	2.271581658 Hartree
91	C7 Cor(1s)	1.999997428	-10.246108167 Hartree
92	C7 Val(2s)	0.836286041	-0.070890003 Hartree
93	C7 Ryd(3s)	0.001081081	1.237296990 Hartree
94	C7 Ryd(4s)	0.000118996	3.976688272 Hartree
95	C7 Val(2p)	0.872964907	-0.004925195 Hartree
96	C7 Ryd(3p)	0.003534820	0.890384216 Hartree
97	C7 Val(2p)	0.968760514	0.005433601 Hartree
98	C7 Ryd(3p)	0.007103046	0.932179657 Hartree
99	C7 Val(2p)	0.990983415	-0.106498440 Hartree
100	C7 Ryd(3p)	0.000688194	0.651430148 Hartree
101	C7 Ryd(3d)	0.001673921	2.453615667 Hartree
102	C7 Ryd(3d)	0.001509466	1.951232987 Hartree
103	C7 Ryd(3d)	0.001065107	1.956936011 Hartree
104	C7 Ryd(3d)	0.001317596	2.471350996 Hartree
105	C7 Ryd(3d)	0.000549924	2.332963408 Hartree
106	C8 Cor(1s)	1.999997754	-10.183686308 Hartree
107	C8 Val(2s)	0.965479349	-0.085646869 Hartree
108	C8 Ryd(3s)	0.000540908	1.278240641 Hartree
109	C8 Ryd(4s)	0.000070796	4.054367940 Hartree
110	C8 Val(2p)	1.056595278	0.006162828 Hartree
111	C8 Ryd(3p)	0.003941969	0.743276414 Hartree
112	C8 Val(2p)	1.205133442	-0.042174326 Hartree
113	C8 Ryd(3p)	0.005130579	1.133645949 Hartree
114	C8 Val(2p)	1.032251381	-0.097387346 Hartree
115	C8 Ryd(3p)	0.000756960	0.633399049 Hartree
116	C8 Ryd(3d)	0.000749608	2.391393951 Hartree
117	C8 Ryd(3d)	0.000533050	1.954608118 Hartree
118	C8 Ryd(3d)	0.000424963	1.805797655 Hartree
119	C8 Ryd(3d)	0.000991776	2.384635422 Hartree
120	C8 Ryd(3d)	0.000771217	2.274961441 Hartree
121	C9 Cor(1s)	1.999997654	-10.183480421 Hartree
122	C9 Val(2s)	0.961193063	-0.076896368 Hartree
123	C9 Ryd(3s)	0.000584086	1.291139828 Hartree
124	C9 Ryd(4s)	0.000063160	4.058752680 Hartree
125	C9 Val(2p)	1.199012694	-0.032164655 Hartree
126	C9 Ryd(3p)	0.004398965	1.104272128 Hartree
127	C9 Val(2p)	1.074425743	0.004477168 Hartree
128	C9 Ryd(3p)	0.004302657	0.853263055 Hartree
129	C9 Val(2p)	0.993868009	-0.093333973 Hartree
130	C9 Ryd(3p)	0.000650162	0.639975292 Hartree
131	C9 Ryd(3d)	0.000787824	2.417710623 Hartree
132	C9 Ryd(3d)	0.000466557	1.834993338 Hartree
133	C9 Ryd(3d)	0.000511712	1.922849661 Hartree
134	C9 Ryd(3d)	0.000984284	2.399070255 Hartree
135	C9 Ryd(3d)	0.000761348	2.290329480 Hartree
136	H10 Val(1s)	0.718775275	0.149822240 Hartree
137	H10 Ryd(2s)	0.001529685	0.687021204 Hartree
138	H11 Val(1s)	0.746288986	0.115524001 Hartree
139	H11 Ryd(2s)	0.001021484	0.602540140 Hartree
140	O12 Cor(1s)	1.999998596	-19.176982716 Hartree
141	O12 Val(2s)	1.662617749	-0.731074058 Hartree
142	O12 Ryd(3s)	0.000299900	2.176541605 Hartree
143	O12 Ryd(4s)	0.000028097	3.517249215 Hartree
144	O12 Val(2p)	1.417665726	-0.284878830 Hartree
145	O12 Ryd(3p)	0.001813774	1.232633360 Hartree
146	O12 Val(2p)	1.717950881	-0.317999637 Hartree
147	O12 Ryd(3p)	0.001196333	1.161158015 Hartree
148	O12 Val(2p)	1.876297316	-0.309275231 Hartree
149	O12 Ryd(3p)	0.001339988	0.960409189 Hartree
150	O12 Ryd(3d)	0.003143613	2.528069864 Hartree
151	O12 Ryd(3d)	0.000137054	1.846364213 Hartree
152	O12 Ryd(3d)	0.002448832	1.825662992 Hartree
153	O12 Ryd(3d)	0.001630030	2.101916323 Hartree
154	O12 Ryd(3d)	0.001764178	2.163938270 Hartree
155	H13 Val(1s)	0.513595367	0.128620452 Hartree
156	H13 Ryd(2s)	0.001431926	0.652156684 Hartree
157	H14 Val(1s)	0.765453390	0.081637334 Hartree
158	H14 Ryd(2s)	0.000994489	0.594205581 Hartree
159	H15 Val(1s)	0.768034294	0.080955818 Hartree
160	H15 Ryd(2s)	0.000994834	0.593532151 Hartree
161	H16 Val(1s)	0.582297210	0.121499488 Hartree
162	H16 Ryd(2s)	0.001664142	0.641551808 Hartree
163	O17 Cor(1s)	1.999998952	-19.112927430 Hartree
164	O17 Val(2s)	1.699634102	-0.644039418 Hartree
165	O17 Ryd(3s)	0.000462469	1.957727339 Hartree
166	O17 Ryd(4s)	0.000051084	3.673394486 Hartree
167	O17 Val(2p)	1.819365243	-0.236290543 Hartree
168	O17 Ryd(3p)	0.001523146	1.245192213 Hartree
169	O17 Val(2p)	1.612974842	-0.252777167 Hartree
170	O17 Ryd(3p)	0.000517921	1.363247071 Hartree
171	O17 Val(2p)	1.472797138	-0.223198984 Hartree
172	O17 Ryd(3p)	0.000831424	1.045935065 Hartree
173	O17 Ryd(3d)	0.003630921	2.308763403 Hartree
174	O17 Ryd(3d)	0.000536115	1.861513306 Hartree
175	O17 Ryd(3d)	0.003347530	1.997014119 Hartree
176	O17 Ryd(3d)	0.003720156	2.320635128 Hartree
177	O17 Ryd(3d)	0.001130102	2.091930098 Hartree
178	H18 Val(1s)	0.737421665	0.094164231 Hartree
179	H18 Ryd(2s)	0.000828617	0.645763908 Hartree
180	H19 Val(1s)	0.737421665	0.094164231 Hartree
181	H19 Ryd(2s)	0.000828617	0.645763908 Hartree
182	H20 Val(1s)	0.775152774	0.070487677 Hartree
183	H20 Ryd(2s)	0.000872988	0.657573502 Hartree

Natural Hybrid Orbitals

Display Range		- / 183
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997129	-10.195861616 Hartree
2	CR(1)C2 s(100.00%)	1.999996911	-10.292975841 Hartree
3	CR(1)N3 s(100.00%)	1.999999815	-14.376539644 Hartree
4	CR(1)C4 s(100.00%)	1.999997439	-10.230638903 Hartree
5	CR(1)C5 s(100.00%)	1.999997839	-10.197504190 Hartree
6	CR(1)C6 s(100.00%)	1.999997800	-10.193907728 Hartree
7	CR(1)C7 s(100.00%)	1.999997428	-10.246108167 Hartree
8	CR(1)C8 s(100.00%)	1.999997754	-10.183686308 Hartree
9	CR(1)C9 s(100.00%)	1.999997654	-10.183480421 Hartree
10	CR(1)O12 s(100.00%)	1.999998596	-19.176982716 Hartree
11	CR(1)O17 s(100.00%)	1.999998952	-19.112927430 Hartree
12	LP(1)N3 s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.669117049	-0.257857332 Hartree
13	LP(1)O12 s(45.40%)p1.20(54.52%)d0.00(0.08%)	1.980003913	-0.513214919 Hartree
14	LP(2)O12 s(0.00%)p1.00(99.87%)d0.00(0.13%)	1.878898102	-0.311346624 Hartree
15	LP(1)O17 s(58.95%)p0.70(41.00%)d0.00(0.04%)	1.975061862	-0.529785988 Hartree
16	LP(2)O17 s(0.01%)p1.00(99.80%)d0.00(0.19%)	1.860704206	-0.234827757 Hartree
17	BD(1)C1(C2) 1s(27.05%)p2.69(72.88%)d0.00(0.07%)	1.045850469	-0.096115295 Hartree
18	BD(1)C2(C1) 2s(35.59%)p1.81(64.35%)d0.00(0.06%)	0.997070536	-0.088389240 Hartree
19	BD(1)C1(H18) 1s(23.99%)p3.17(75.93%)d0.00(0.08%)	1.245869942	-0.130499386 Hartree
20	BD(1)H18(C1) 18s(100.00%)	0.737421492	0.094450762 Hartree
21	BD(1)C1(H19) 1s(23.99%)p3.17(75.93%)d0.00(0.08%)	1.245869942	-0.130499386 Hartree
22	BD(1)H19(C1) 19s(100.00%)	0.737421492	0.094450762 Hartree
23	BD(1)C1(H20) 1s(24.95%)p3.00(74.96%)d0.00(0.08%)	1.221649795	-0.130661348 Hartree
24	BD(1)H20(C1) 20s(100.00%)	0.775151923	0.071088189 Hartree
25	BD(1)C2(N3) 2s(31.30%)p2.19(68.57%)d0.00(0.13%)	0.774441036	0.021241269 Hartree
26	BD(1)N3(C2) 3s(37.07%)p1.70(62.86%)d0.00(0.06%)	1.295940025	-0.283338979 Hartree
27	BD(1)C2(O17) 2s(33.00%)p2.03(66.84%)d0.00(0.15%)	0.702115081	0.086017765 Hartree
28	BD(1)O17(C2) 17s(41.02%)p1.43(58.67%)d0.01(0.31%)	1.305453133	-0.365623734 Hartree
29	BD(2)C2(O17) 2s(0.00%)p1.00(99.75%)d0.00(0.25%)	0.803570749	-0.108913465 Hartree
30	BD(2)O17(C2) 17s(0.00%)p1.00(99.73%)d0.00(0.27%)	1.476664070	-0.223494454 Hartree
31	BD(1)N3(C4) 3s(36.60%)p1.73(63.35%)d0.00(0.06%)	1.237122381	-0.265367323 Hartree
32	BD(1)C4(N3) 4s(27.97%)p2.57(71.93%)d0.00(0.10%)	0.778464874	-0.002420144 Hartree
33	BD(1)N3(H16) 3s(26.22%)p2.81(73.70%)d0.00(0.08%)	1.417719023	-0.318612561 Hartree
34	BD(1)H16(N3) 16s(100.00%)	0.582280362	0.124945841 Hartree
35	BD(1)C4(C5) 4s(35.35%)p1.83(64.60%)d0.00(0.05%)	1.012728269	-0.018983622 Hartree
36	BD(1)C5(C4) 5s(35.34%)p1.83(64.59%)d0.00(0.07%)	0.981938370	-0.006073282 Hartree
37	BD(2)C4(C5) 4s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.041986779	-0.107646324 Hartree
38	BD(2)C5(C4) 5s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.040927185	-0.110191769 Hartree
39	BD(1)C4(C9) 4s(36.54%)p1.74(63.42%)d0.00(0.04%)	1.027077415	-0.023620707 Hartree
40	BD(1)C9(C4) 9s(33.91%)p1.95(66.02%)d0.00(0.07%)	0.968760842	0.008893644 Hartree
41	BD(1)C5(C6) 5s(36.14%)p1.77(63.80%)d0.00(0.06%)	0.993654040	-0.003550920 Hartree
42	BD(1)C6(C5) 6s(36.31%)p1.75(63.63%)d0.00(0.06%)	0.993112093	-0.001169452 Hartree
43	BD(1)C5(H15) 5s(28.43%)p2.51(71.50%)d0.00(0.08%)	1.225517704	-0.126070835 Hartree
44	BD(1)H15(C5) 15s(100.00%)	0.768033180	0.081596374 Hartree
45	BD(1)C6(C7) 6s(34.88%)p1.87(65.05%)d0.00(0.07%)	1.006168876	-0.016539657 Hartree
46	BD(1)C7(C6) 7s(37.63%)p1.66(62.32%)d0.00(0.05%)	1.001063335	-0.018826237 Hartree
47	BD(2)C6(C7) 6s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.074353370	-0.111498070 Hartree
48	BD(2)C7(C6) 7s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.991252278	-0.107357938 Hartree
49	BD(1)C6(H14) 6s(28.72%)p2.48(71.20%)d0.00(0.07%)	1.226904487	-0.126334636 Hartree
50	BD(1)H14(C6) 14s(100.00%)	0.765452333	0.082268533 Hartree
51	BD(1)C7(C8) 7s(36.96%)p1.70(62.99%)d0.00(0.05%)	1.007679530	-0.016614633 Hartree
52	BD(1)C8(C7) 8s(34.43%)p1.90(65.50%)d0.00(0.07%)	0.992419523	-0.004573254 Hartree
53	BD(1)C7(O12) 7s(25.17%)p2.97(74.66%)d0.01(0.17%)	0.673963433	-0.020163187 Hartree
54	BD(1)O12(C7) 12s(34.28%)p1.91(65.57%)d0.00(0.14%)	1.343767895	-0.414112560 Hartree
55	BD(1)C8(C9) 8s(36.23%)p1.76(63.71%)d0.00(0.06%)	0.994134560	0.011096078 Hartree
56	BD(1)C9(C8) 9s(35.77%)p1.79(64.17%)d0.00(0.06%)	0.992211272	0.012462399 Hartree
57	BD(2)C8(C9) 8s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.032799991	-0.098013521 Hartree
58	BD(2)C9(C8) 9s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.994289326	-0.093431607 Hartree
59	BD(1)C8(H11) 8s(29.25%)p2.42(70.68%)d0.00(0.07%)	1.245118293	-0.111236979 Hartree
60	BD(1)H11(C8) 11s(100.00%)	0.746287340	0.116330632 Hartree
61	BD(1)C9(H10) 9s(30.25%)p2.30(69.68%)d0.00(0.07%)	1.278003921	-0.109626266 Hartree
62	BD(1)H10(C9) 10s(100.00%)	0.718765472	0.151868977 Hartree
63	BD(1)O12(H13) 12s(20.27%)p3.92(79.54%)d0.01(0.20%)	1.483051112	-0.406463034 Hartree
64	BD(1)H13(O12) 13s(100.00%)	0.513585758	0.131523493 Hartree
65	RY(1)C1 s(3.25%)p29.40(95.42%)d0.41(1.33%)	0.001840791	0.691490623 Hartree
66	RY(2)C1 s(32.99%)p1.45(47.68%)d0.59(19.32%)	0.000688674	1.159213173 Hartree
67	RY(3)C1 s(0.00%)p1.00(84.90%)d0.18(15.10%)	0.000556116	0.773355592 Hartree
68	RY(4)C1 s(0.00%)p1.00(10.31%)d8.70(89.69%)	0.000178187	1.856341524 Hartree
69	RY(5)C1 s(2.81%)p13.17(37.03%)d21.40(60.16%)	0.000088622	1.559266973 Hartree
70	RY(6)C1 s(66.83%)p0.19(12.45%)d0.31(20.72%)	0.000032952	2.231205352 Hartree
71	RY(7)C1 s(2.95%)p0.77(2.25%)d32.18(94.80%)	0.000017357	2.030416046 Hartree
72	RY(8)C1 s(77.60%)p0.04(3.33%)d0.25(19.07%)	0.000003812	3.109795067 Hartree
73	RY(9)C1 s(0.00%)p1.00(4.89%)d19.46(95.11%)	0.000001065	1.881205516 Hartree
74	RY(10)C1 s(13.60%)p0.15(2.01%)d6.20(84.39%)	0.000000254	2.244656936 Hartree
75	RY(1)C2 s(11.16%)p7.93(88.48%)d0.03(0.36%)	0.016116919	0.805095017 Hartree
76	RY(2)C2 s(3.36%)p18.54(62.27%)d10.23(34.37%)	0.007822703	1.377452104 Hartree
77	RY(3)C2 s(0.00%)p1.00(22.07%)d3.53(77.93%)	0.004256133	1.786156906 Hartree
78	RY(4)C2 s(2.81%)p12.97(36.51%)d21.56(60.68%)	0.002026019	1.941348192 Hartree
79	RY(5)C2 s(0.00%)p1.00(54.41%)d0.84(45.59%)	0.001174417	1.224202414 Hartree
80	RY(6)C2 s(42.04%)p0.08(3.57%)d1.29(54.38%)	0.000941290	1.765719298 Hartree
81	RY(7)C2 s(87.57%)p0.06(4.95%)d0.09(7.48%)	0.000200978	3.772118510 Hartree
82	RY(8)C2 s(52.80%)p0.08(4.34%)d0.81(42.87%)	0.000188034	1.746128984 Hartree
83	RY(9)C2 s(0.00%)p1.00(23.76%)d3.21(76.24%)	0.000160003	1.640066426 Hartree
84	RY(10)C2 s(0.36%)p0.33(0.12%)d99.99(99.52%)	0.000001021	2.287290644 Hartree
85	RY(1)N3 s(7.80%)p11.06(86.24%)d0.77(5.97%)	0.002918966	1.492726312 Hartree
86	RY(2)N3 s(0.00%)p1.00(89.64%)d0.12(10.36%)	0.002245871	0.870716267 Hartree
87	RY(3)N3 s(15.44%)p4.87(75.16%)d0.61(9.40%)	0.001636128	1.441708697 Hartree
88	RY(4)N3 s(0.00%)p1.00(5.55%)d17.02(94.45%)	0.000432900	1.828814053 Hartree
89	RY(5)N3 s(40.98%)p0.19(7.74%)d1.25(51.28%)	0.000283998	2.096052335 Hartree
90	RY(6)N3 s(24.44%)p0.78(19.03%)d2.31(56.53%)	0.000087608	1.800665224 Hartree
91	RY(7)N3 s(29.78%)p0.28(8.31%)d2.08(61.91%)	0.000033866	2.666971739 Hartree
92	RY(8)N3 s(0.00%)p1.00(4.82%)d19.73(95.18%)	0.000013711	1.718602114 Hartree
93	RY(9)N3 s(53.34%)p0.05(2.85%)d0.82(43.81%)	0.000012549	2.827748128 Hartree
94	RY(10)N3 s(28.34%)p0.03(0.76%)d2.50(70.90%)	0.000003193	2.896077357 Hartree
95	RY(1)C4 s(0.01%)p99.99(95.91%)d99.99(4.08%)	0.006473003	1.163269934 Hartree
96	RY(2)C4 s(2.54%)p33.87(85.88%)d4.57(11.58%)	0.003518719	1.273377717 Hartree
97	RY(3)C4 s(0.00%)p1.00(49.71%)d1.01(50.29%)	0.001933625	1.316465907 Hartree
98	RY(4)C4 s(0.00%)p1.00(1.34%)d73.73(98.66%)	0.000737259	1.915591530 Hartree
99	RY(5)C4 s(79.27%)p0.10(7.92%)d0.16(12.81%)	0.000387465	1.091964421 Hartree
100	RY(6)C4 s(0.00%)p1.00(48.99%)d1.04(51.01%)	0.000357992	1.327735005 Hartree
101	RY(7)C4 s(36.47%)p0.10(3.67%)d1.64(59.86%)	0.000167820	2.792973562 Hartree
102	RY(8)C4 s(24.65%)p0.14(3.36%)d2.92(71.99%)	0.000099098	2.746378008 Hartree
103	RY(9)C4 s(56.12%)p0.06(3.26%)d0.72(40.62%)	0.000024430	3.227747283 Hartree
104	RY(10)C4 s(1.08%)p0.05(0.06%)d91.63(98.87%)	0.000005592	2.366764461 Hartree
105	RY(1)C5 s(0.06%)p99.99(93.76%)d98.87(6.18%)	0.004516533	1.249459877 Hartree
106	RY(2)C5 s(0.29%)p99.99(97.47%)d7.64(2.23%)	0.002187242	0.776752845 Hartree
107	RY(3)C5 s(0.00%)p1.00(1.12%)d88.29(98.88%)	0.000790937	1.924725033 Hartree
108	RY(4)C5 s(0.00%)p1.00(91.14%)d0.10(8.86%)	0.000467529	0.695057226 Hartree
109	RY(5)C5 s(98.14%)p0.00(0.47%)d0.01(1.40%)	0.000181218	1.111352717 Hartree
110	RY(6)C5 s(12.35%)p0.16(1.95%)d6.94(85.70%)	0.000072572	2.564073650 Hartree
111	RY(7)C5 s(84.16%)p0.01(1.13%)d0.17(14.70%)	0.000034765	3.819832978 Hartree
112	RY(8)C5 s(4.15%)p1.27(5.29%)d21.80(90.56%)	0.000019720	2.373192805 Hartree
113	RY(9)C5 s(0.00%)p1.00(7.78%)d11.85(92.22%)	0.000011748	1.734064504 Hartree
114	RY(10)C5 s(0.94%)p0.04(0.04%)d99.99(99.03%)	0.000004078	2.297977474 Hartree
115	RY(1)C6 s(0.14%)p99.99(94.45%)d37.49(5.41%)	0.004189019	1.200270586 Hartree
116	RY(2)C6 s(0.37%)p99.99(97.85%)d4.82(1.78%)	0.002594183	0.775055031 Hartree
117	RY(3)C6 s(0.00%)p1.00(10.81%)d8.25(89.19%)	0.000727905	1.799099766 Hartree
118	RY(4)C6 s(0.00%)p1.00(83.06%)d0.20(16.94%)	0.000481646	0.808132109 Hartree
119	RY(5)C6 s(77.88%)p0.01(0.40%)d0.28(21.72%)	0.000243112	1.396853172 Hartree
120	RY(6)C6 s(21.45%)p0.03(0.70%)d3.63(77.86%)	0.000082141	2.025390445 Hartree
121	RY(7)C6 s(58.71%)p0.03(1.88%)d0.67(39.40%)	0.000060540	3.472766507 Hartree
122	RY(8)C6 s(0.00%)p1.00(6.17%)d15.20(93.83%)	0.000020824	1.752178165 Hartree
123	RY(9)C6 s(39.06%)p0.12(4.83%)d1.44(56.11%)	0.000015416	2.933261180 Hartree
124	RY(10)C6 s(2.48%)p0.00(0.01%)d39.34(97.51%)	0.000001287	2.351016262 Hartree
125	RY(1)C7 s(3.21%)p29.54(94.82%)d0.61(1.97%)	0.006197495	0.936380266 Hartree
126	RY(2)C7 s(2.45%)p32.39(79.29%)d7.46(18.26%)	0.002569831	1.233979630 Hartree
127	RY(3)C7 s(0.00%)p1.00(1.85%)d53.08(98.15%)	0.001991121	1.949896981 Hartree
128	RY(4)C7 s(33.93%)p0.07(2.32%)d1.88(63.75%)	0.001264878	2.033262199 Hartree
129	RY(5)C7 s(0.00%)p1.00(0.71%)d99.99(99.29%)	0.000762607	1.923235336 Hartree
130	RY(6)C7 s(14.55%)p1.37(19.95%)d4.50(65.50%)	0.000507657	1.934778062 Hartree
131	RY(7)C7 s(0.00%)p1.00(97.49%)d0.03(2.51%)	0.000240176	0.687326327 Hartree
132	RY(8)C7 s(77.36%)p0.01(0.41%)d0.29(22.23%)	0.000112493	2.534747135 Hartree
133	RY(9)C7 s(63.01%)p0.05(3.12%)d0.54(33.88%)	0.000031418	3.250802740 Hartree
134	RY(10)C7 s(5.73%)p0.02(0.13%)d16.43(94.14%)	0.000000778	2.355751634 Hartree
135	RY(1)C8 s(0.11%)p99.99(94.30%)d49.10(5.59%)	0.004792787	1.237008895 Hartree
136	RY(2)C8 s(0.03%)p99.99(98.18%)d53.08(1.79%)	0.002570146	0.786948238 Hartree
137	RY(3)C8 s(0.00%)p1.00(2.97%)d32.70(97.03%)	0.000624894	1.915237139 Hartree
138	RY(4)C8 s(0.00%)p1.00(93.64%)d0.07(6.36%)	0.000513572	0.693005126 Hartree
139	RY(5)C8 s(98.46%)p0.00(0.04%)d0.02(1.50%)	0.000210893	1.121692280 Hartree
140	RY(6)C8 s(6.85%)p0.31(2.14%)d13.29(91.01%)	0.000104912	2.465952915 Hartree
141	RY(7)C8 s(82.98%)p0.00(0.20%)d0.20(16.82%)	0.000040362	3.917242919 Hartree
142	RY(8)C8 s(0.00%)p1.00(3.44%)d28.05(96.56%)	0.000027897	1.786188733 Hartree
143	RY(9)C8 s(7.31%)p0.63(4.61%)d12.05(88.08%)	0.000010884	2.291734512 Hartree
144	RY(10)C8 s(4.35%)p0.15(0.64%)d21.86(95.01%)	0.000002561	2.422997786 Hartree
145	RY(1)C9 s(0.12%)p99.99(94.22%)d45.24(5.65%)	0.004256202	1.257770903 Hartree
146	RY(2)C9 s(0.06%)p99.99(98.88%)d17.51(1.06%)	0.002946463	0.823912428 Hartree
147	RY(3)C9 s(0.00%)p1.00(11.53%)d7.67(88.47%)	0.000672418	1.794300292 Hartree
148	RY(4)C9 s(0.00%)p1.00(83.28%)d0.20(16.72%)	0.000521219	0.828175426 Hartree
149	RY(5)C9 s(54.32%)p0.00(0.09%)d0.84(45.60%)	0.000152549	1.782104290 Hartree
150	RY(6)C9 s(45.28%)p0.01(0.35%)d1.20(54.37%)	0.000107916	1.845320978 Hartree
151	RY(7)C9 s(58.88%)p0.03(2.01%)d0.66(39.11%)	0.000049428	3.403260392 Hartree
152	RY(8)C9 s(37.67%)p0.12(4.33%)d1.54(58.00%)	0.000021577	2.908388091 Hartree
153	RY(9)C9 s(0.00%)p1.00(5.24%)d18.08(94.76%)	0.000013478	1.775440207 Hartree
154	RY(10)C9 s(3.75%)p0.06(0.24%)d25.58(96.00%)	0.000003651	2.377467336 Hartree
155	RY(1)H10 s(100.00%)	0.001539488	0.684974466 Hartree
156	RY(1)H11 s(100.00%)	0.001023131	0.601733509 Hartree
157	RY(1)O12 s(0.00%)p1.00(87.95%)d0.14(12.05%)	0.001307158	1.020537669 Hartree
158	RY(2)O12 s(5.61%)p14.94(83.85%)d1.88(10.54%)	0.001153508	1.247595484 Hartree
159	RY(3)O12 s(70.41%)p0.40(27.96%)d0.02(1.63%)	0.000082616	1.850444048 Hartree
160	RY(4)O12 s(12.68%)p4.81(61.02%)d2.07(26.30%)	0.000031173	1.531248497 Hartree
161	RY(5)O12 s(0.00%)p1.00(0.19%)d99.99(99.81%)	0.000014029	1.738164251 Hartree
162	RY(6)O12 s(8.64%)p2.46(21.25%)d8.12(70.11%)	0.000013092	1.997902320 Hartree
163	RY(7)O12 s(7.52%)p0.50(3.77%)d11.79(88.71%)	0.000005233	2.362632628 Hartree
164	RY(8)O12 s(0.00%)p1.00(11.99%)d7.34(88.01%)	0.000003900	1.875805867 Hartree
165	RY(9)O12 s(63.99%)p0.02(1.54%)d0.54(34.47%)	0.000000618	2.942769928 Hartree
166	RY(10)O12 s(31.21%)p0.03(0.98%)d2.17(67.82%)	0.000001119	2.948751736 Hartree
167	RY(1)H13 s(100.00%)	0.001441534	0.649253642 Hartree
168	RY(1)H14 s(100.00%)	0.000995545	0.593574381 Hartree
169	RY(1)H15 s(100.00%)	0.000995948	0.592891595 Hartree
170	RY(1)H16 s(100.00%)	0.001680990	0.638105455 Hartree
171	RY(1)O17 s(0.72%)p99.99(98.91%)d0.52(0.37%)	0.001499800	1.271603953 Hartree
172	RY(2)O17 s(0.00%)p1.00(97.07%)d0.03(2.93%)	0.000834736	1.041576616 Hartree
173	RY(3)O17 s(4.83%)p18.64(90.04%)d1.06(5.13%)	0.000146805	1.164652610 Hartree
174	RY(4)O17 s(92.09%)p0.01(0.95%)d0.08(6.96%)	0.000094254	2.211059494 Hartree
175	RY(5)O17 s(40.41%)p0.01(0.55%)d1.46(59.04%)	0.000033720	2.713554387 Hartree
176	RY(6)O17 s(30.42%)p0.21(6.27%)d2.08(63.31%)	0.000013585	2.444194156 Hartree
177	RY(7)O17 s(0.00%)p1.00(0.20%)d99.99(99.80%)	0.000012790	1.845399826 Hartree
178	RY(8)O17 s(1.95%)p0.23(0.46%)d50.18(97.60%)	0.000001831	1.923909552 Hartree
179	RY(9)O17 s(0.00%)p1.00(3.00%)d32.36(97.00%)	0.000000612	2.017781517 Hartree
180	RY(10)O17 s(29.59%)p0.11(3.36%)d2.27(67.05%)	0.000000792	3.229045939 Hartree
181	RY(1)H18 s(100.00%)	0.000828790	0.645477377 Hartree
182	RY(1)H19 s(100.00%)	0.000828790	0.645477377 Hartree
183	RY(1)H20 s(100.00%)	0.000873838	0.656972989 Hartree

Natural Bond Orbitals

Display Range		- / 183
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	4280	1.999997129	-10.195861616 Hartree
2	CR(1)C2	4281	1.999996911	-10.292975841 Hartree
3	CR(1)N3	4282	1.999999815	-14.376539644 Hartree
4	CR(1)C4	4283	1.999997439	-10.230638903 Hartree
5	CR(1)C5	4284	1.999997839	-10.197504190 Hartree
6	CR(1)C6	4285	1.999997800	-10.193907728 Hartree
7	CR(1)C7	4286	1.999997428	-10.246108167 Hartree
8	CR(1)C8	4287	1.999997754	-10.183686308 Hartree
9	CR(1)C9	4288	1.999997654	-10.183480421 Hartree
10	CR(1)O12	4289	1.999998596	-19.176982716 Hartree
11	CR(1)O17	4290	1.999998952	-19.112927430 Hartree
12	LP(1)N3	4291	1.669117049	-0.257857332 Hartree
13	LP(1)O12	4292	1.980003913	-0.513214919 Hartree
14	LP(2)O12	4293	1.878898102	-0.311346624 Hartree
15	LP(1)O17	4294	1.975061862	-0.529785988 Hartree
16	LP(2)O17	4295	1.860704206	-0.234827757 Hartree
17	BD(1)C1-C2	4296, 4297	1.986732906	-0.560245663 Hartree
18	BD(1)C1-H18	4298, 4299	1.977993927	-0.480733309 Hartree
19	BD(1)C1-H19	4300, 4301	1.977993927	-0.480733309 Hartree
20	BD(1)C1-H20	4302, 4303	1.989930063	-0.492501993 Hartree
21	BD(1)C2-N3	4304, 4305	1.991719056	-0.724013794 Hartree
22	BD(1)C2-O17	4306, 4307	1.994855362	-0.883633994 Hartree
23	BD(2)C2-O17	4308, 4309	1.992418174	-0.355183573 Hartree
24	BD(1)N3-C4	4310, 4311	1.986809240	-0.691053043 Hartree
25	BD(1)N3-H16	4312, 4313	1.984681726	-0.624087707 Hartree
26	BD(1)C4-C5	4314, 4315	1.975666275	-0.592721553 Hartree
27	BD(2)C4-C5	4316, 4317	1.673925434	-0.249956587 Hartree
28	BD(1)C4-C9	4318, 4319	1.974004969	-0.584423101 Hartree
29	BD(1)C5-C6	4320, 4321	1.974425102	-0.587760748 Hartree
30	BD(1)C5-H15	4322, 4323	1.981142982	-0.494132689 Hartree
31	BD(1)C6-C7	4324, 4325	1.980960099	-0.602983097 Hartree
32	BD(2)C6-C7	4326, 4327	1.661869945	-0.252001101 Hartree
33	BD(1)C6-H14	4328, 4329	1.979997502	-0.494504408 Hartree
34	BD(1)C7-C8	4330, 4331	1.975437997	-0.592483633 Hartree
35	BD(1)C7-O12	4332, 4333	1.994832943	-0.792187296 Hartree
36	BD(1)C8-C9	4334, 4335	1.974289767	-0.577172792 Hartree
37	BD(2)C8-C9	4336, 4337	1.700607121	-0.238109390 Hartree
38	BD(1)C8-H11	4338, 4339	1.979674197	-0.474965946 Hartree
39	BD(1)C9-H10	4340, 4341	1.979359917	-0.468108749 Hartree
40	BD(1)O12-H13	4342, 4343	1.989005612	-0.685890089 Hartree
41	BD*(1)C1-C2		0.056188099	0.375741128 Hartree
42	BD*(1)C1-H18		0.005297507	0.444684686 Hartree
43	BD*(1)C1-H19		0.005297507	0.444684686 Hartree
44	BD*(1)C1-H20		0.006871655	0.432928834 Hartree
45	BD*(1)C2-N3		0.078662005	0.461916084 Hartree
46	BD*(1)C2-O17		0.012712852	0.604028025 Hartree
47	BD*(2)C2-O17		0.287816645	0.022775653 Hartree
48	BD*(1)N3-C4		0.028778014	0.423265576 Hartree
49	BD*(1)N3-H16		0.015317659	0.430420987 Hartree
50	BD*(1)C4-C5		0.019000363	0.567664649 Hartree
51	BD*(2)C4-C5		0.408988529	0.032118495 Hartree
52	BD*(1)C4-C9		0.021833287	0.569696037 Hartree
53	BD*(1)C5-C6		0.012341031	0.583040376 Hartree
54	BD*(1)C5-H15		0.012407902	0.449658228 Hartree
55	BD*(1)C6-C7		0.026272112	0.567617203 Hartree
56	BD*(2)C6-C7		0.403735703	0.033145092 Hartree
57	BD*(1)C6-H14		0.012359318	0.450438305 Hartree
58	BD*(1)C7-C8		0.024661056	0.571295746 Hartree
59	BD*(1)C7-O12		0.022898385	0.357911549 Hartree
60	BD*(1)C8-C9		0.012056066	0.600731269 Hartree
61	BD*(2)C8-C9		0.326482195	0.046664261 Hartree
62	BD*(1)C8-H11		0.011731437	0.480059598 Hartree
63	BD*(1)C9-H10		0.017409476	0.510351461 Hartree
64	BD*(1)O12-H13		0.007631258	0.410950548 Hartree
65	RY(1)C1	4344	0.001840791	0.691490623 Hartree
66	RY(2)C1	4345	0.000688674	1.159213173 Hartree
67	RY(3)C1	4346	0.000556116	0.773355592 Hartree
68	RY(4)C1	4347	0.000178187	1.856341524 Hartree
69	RY(5)C1	4348	0.000088622	1.559266973 Hartree
70	RY(6)C1	4349	0.000032952	2.231205352 Hartree
71	RY(7)C1	4350	0.000017357	2.030416046 Hartree
72	RY(8)C1	4351	0.000003812	3.109795067 Hartree
73	RY(9)C1	4352	0.000001065	1.881205516 Hartree
74	RY(10)C1	4353	0.000000254	2.244656936 Hartree
75	RY(1)C2	4354	0.016116919	0.805095017 Hartree
76	RY(2)C2	4355	0.007822703	1.377452104 Hartree
77	RY(3)C2	4356	0.004256133	1.786156906 Hartree
78	RY(4)C2	4357	0.002026019	1.941348192 Hartree
79	RY(5)C2	4358	0.001174417	1.224202414 Hartree
80	RY(6)C2	4359	0.000941290	1.765719298 Hartree
81	RY(7)C2	4360	0.000200978	3.772118510 Hartree
82	RY(8)C2	4361	0.000188034	1.746128984 Hartree
83	RY(9)C2	4362	0.000160003	1.640066426 Hartree
84	RY(10)C2	4363	0.000001021	2.287290644 Hartree
85	RY(1)N3	4364	0.002918966	1.492726312 Hartree
86	RY(2)N3	4365	0.002245871	0.870716267 Hartree
87	RY(3)N3	4366	0.001636128	1.441708697 Hartree
88	RY(4)N3	4367	0.000432900	1.828814053 Hartree
89	RY(5)N3	4368	0.000283998	2.096052335 Hartree
90	RY(6)N3	4369	0.000087608	1.800665224 Hartree
91	RY(7)N3	4370	0.000033866	2.666971739 Hartree
92	RY(8)N3	4371	0.000013711	1.718602114 Hartree
93	RY(9)N3	4372	0.000012549	2.827748128 Hartree
94	RY(10)N3	4373	0.000003193	2.896077357 Hartree
95	RY(1)C4	4374	0.006473003	1.163269934 Hartree
96	RY(2)C4	4375	0.003518719	1.273377717 Hartree
97	RY(3)C4	4376	0.001933625	1.316465907 Hartree
98	RY(4)C4	4377	0.000737259	1.915591530 Hartree
99	RY(5)C4	4378	0.000387465	1.091964421 Hartree
100	RY(6)C4	4379	0.000357992	1.327735005 Hartree
101	RY(7)C4	4380	0.000167820	2.792973562 Hartree
102	RY(8)C4	4381	0.000099098	2.746378008 Hartree
103	RY(9)C4	4382	0.000024430	3.227747283 Hartree
104	RY(10)C4	4383	0.000005592	2.366764461 Hartree
105	RY(1)C5	4384	0.004516533	1.249459877 Hartree
106	RY(2)C5	4385	0.002187242	0.776752845 Hartree
107	RY(3)C5	4386	0.000790937	1.924725033 Hartree
108	RY(4)C5	4387	0.000467529	0.695057226 Hartree
109	RY(5)C5	4388	0.000181218	1.111352717 Hartree
110	RY(6)C5	4389	0.000072572	2.564073650 Hartree
111	RY(7)C5	4390	0.000034765	3.819832978 Hartree
112	RY(8)C5	4391	0.000019720	2.373192805 Hartree
113	RY(9)C5	4392	0.000011748	1.734064504 Hartree
114	RY(10)C5	4393	0.000004078	2.297977474 Hartree
115	RY(1)C6	4394	0.004189019	1.200270586 Hartree
116	RY(2)C6	4395	0.002594183	0.775055031 Hartree
117	RY(3)C6	4396	0.000727905	1.799099766 Hartree
118	RY(4)C6	4397	0.000481646	0.808132109 Hartree
119	RY(5)C6	4398	0.000243112	1.396853172 Hartree
120	RY(6)C6	4399	0.000082141	2.025390445 Hartree
121	RY(7)C6	4400	0.000060540	3.472766507 Hartree
122	RY(8)C6	4401	0.000020824	1.752178165 Hartree
123	RY(9)C6	4402	0.000015416	2.933261180 Hartree
124	RY(10)C6	4403	0.000001287	2.351016262 Hartree
125	RY(1)C7	4404	0.006197495	0.936380266 Hartree
126	RY(2)C7	4405	0.002569831	1.233979630 Hartree
127	RY(3)C7	4406	0.001991121	1.949896981 Hartree
128	RY(4)C7	4407	0.001264878	2.033262199 Hartree
129	RY(5)C7	4408	0.000762607	1.923235336 Hartree
130	RY(6)C7	4409	0.000507657	1.934778062 Hartree
131	RY(7)C7	4410	0.000240176	0.687326327 Hartree
132	RY(8)C7	4411	0.000112493	2.534747135 Hartree
133	RY(9)C7	4412	0.000031418	3.250802740 Hartree
134	RY(10)C7	4413	0.000000778	2.355751634 Hartree
135	RY(1)C8	4414	0.004792787	1.237008895 Hartree
136	RY(2)C8	4415	0.002570146	0.786948238 Hartree
137	RY(3)C8	4416	0.000624894	1.915237139 Hartree
138	RY(4)C8	4417	0.000513572	0.693005126 Hartree
139	RY(5)C8	4418	0.000210893	1.121692280 Hartree
140	RY(6)C8	4419	0.000104912	2.465952915 Hartree
141	RY(7)C8	4420	0.000040362	3.917242919 Hartree
142	RY(8)C8	4421	0.000027897	1.786188733 Hartree
143	RY(9)C8	4422	0.000010884	2.291734512 Hartree
144	RY(10)C8	4423	0.000002561	2.422997786 Hartree
145	RY(1)C9	4424	0.004256202	1.257770903 Hartree
146	RY(2)C9	4425	0.002946463	0.823912428 Hartree
147	RY(3)C9	4426	0.000672418	1.794300292 Hartree
148	RY(4)C9	4427	0.000521219	0.828175426 Hartree
149	RY(5)C9	4428	0.000152549	1.782104290 Hartree
150	RY(6)C9	4429	0.000107916	1.845320978 Hartree
151	RY(7)C9	4430	0.000049428	3.403260392 Hartree
152	RY(8)C9	4431	0.000021577	2.908388091 Hartree
153	RY(9)C9	4432	0.000013478	1.775440207 Hartree
154	RY(10)C9	4433	0.000003651	2.377467336 Hartree
155	RY(1)H10	4434	0.001539488	0.684974466 Hartree
156	RY(1)H11	4435	0.001023131	0.601733509 Hartree
157	RY(1)O12	4436	0.001307158	1.020537669 Hartree
158	RY(2)O12	4437	0.001153508	1.247595484 Hartree
159	RY(3)O12	4438	0.000082616	1.850444048 Hartree
160	RY(4)O12	4439	0.000031173	1.531248497 Hartree
161	RY(5)O12	4440	0.000014029	1.738164251 Hartree
162	RY(6)O12	4441	0.000013092	1.997902320 Hartree
163	RY(7)O12	4442	0.000005233	2.362632628 Hartree
164	RY(8)O12	4443	0.000003900	1.875805867 Hartree
165	RY(9)O12	4444	0.000000618	2.942769928 Hartree
166	RY(10)O12	4445	0.000001119	2.948751736 Hartree
167	RY(1)H13	4446	0.001441534	0.649253642 Hartree
168	RY(1)H14	4447	0.000995545	0.593574381 Hartree
169	RY(1)H15	4448	0.000995948	0.592891595 Hartree
170	RY(1)H16	4449	0.001680990	0.638105455 Hartree
171	RY(1)O17	4450	0.001499800	1.271603953 Hartree
172	RY(2)O17	4451	0.000834736	1.041576616 Hartree
173	RY(3)O17	4452	0.000146805	1.164652610 Hartree
174	RY(4)O17	4453	0.000094254	2.211059494 Hartree
175	RY(5)O17	4454	0.000033720	2.713554387 Hartree
176	RY(6)O17	4455	0.000013585	2.444194156 Hartree
177	RY(7)O17	4456	0.000012790	1.845399826 Hartree
178	RY(8)O17	4457	0.000001831	1.923909552 Hartree
179	RY(9)O17	4458	0.000000612	2.017781517 Hartree
180	RY(10)O17	4459	0.000000792	3.229045939 Hartree
181	RY(1)H18	4460	0.000828790	0.645477377 Hartree
182	RY(1)H19	4461	0.000828790	0.645477377 Hartree
183	RY(1)H20	4462	0.000873838	0.656972989 Hartree

Quote

MANHOOD BEGINS BY TRYING TO SHAVE FACE, AND ENDS BY TRYING TO SAVE FACE.

WebMO Job Summary

114348: 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