WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₈H₁₁N
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-366.215195175 Hartree
Dipole Moment	1.8559 Debye
Server	batch (154346)
CPU time	550.1 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	3.4861227	0.11628453642
b	1.2208986	0.04072479368
c	0.9164794	0.03057046218

Partial Charges

Atom	Symbol	Charge
1	C	-0.309454
2	H	0.162637
3	H	0.151993
4	H	0.148589
5	N	-0.469811
6	C	0.362225
7	C	-0.194365
8	C	-0.136574
9	C	-0.137197
10	C	-0.136574
11	C	-0.194365
12	H	0.119743
13	H	0.121128
14	H	0.117390
15	H	0.121128
16	H	0.119743
17	C	-0.309454
18	H	0.162637
19	H	0.148589
20	H	0.151993

Molecular Orbitals

Display Range		- / 157
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-14.34692 Hartree
2	-	2	-10.21814 Hartree
3	-	2	-10.21431 Hartree
4	-	2	-10.21430 Hartree
5	-	2	-10.17700 Hartree
6	-	2	-10.17698 Hartree
7	-	2	-10.17216 Hartree
8	-	2	-10.17216 Hartree
9	-	2	-10.16746 Hartree
10	-	2	-0.93994 Hartree
11	-	2	-0.82936 Hartree
12	-	2	-0.73830 Hartree
13	-	2	-0.73467 Hartree
14	-	2	-0.71421 Hartree
15	-	2	-0.65185 Hartree
16	-	2	-0.58965 Hartree
17	-	2	-0.56680 Hartree
18	-	2	-0.52131 Hartree
19	-	2	-0.47109 Hartree
20	-	2	-0.46713 Hartree
21	-	2	-0.45941 Hartree
22	-	2	-0.43998 Hartree
23	-	2	-0.41219 Hartree
24	-	2	-0.41017 Hartree
25	-	2	-0.40231 Hartree
26	-	2	-0.39089 Hartree
27	-	2	-0.37751 Hartree
28	-	2	-0.35385 Hartree
29	-	2	-0.34515 Hartree
30	-	2	-0.32536 Hartree
31	-	2	-0.27578 Hartree
32	-	2	-0.23628 Hartree
33	-	2	-0.18435 Hartree
34	-	0	0.01342 Hartree
35	-	0	0.02686 Hartree
36	-	0	0.08725 Hartree
37	-	0	0.10947 Hartree
38	-	0	0.12096 Hartree
39	-	0	0.12860 Hartree
40	-	0	0.15644 Hartree
41	-	0	0.16076 Hartree
42	-	0	0.16660 Hartree
43	-	0	0.17260 Hartree
44	-	0	0.18180 Hartree
45	-	0	0.18589 Hartree
46	-	0	0.18924 Hartree
47	-	0	0.20655 Hartree
48	-	0	0.22668 Hartree
49	-	0	0.25343 Hartree
50	-	0	0.28582 Hartree
51	-	0	0.32014 Hartree
52	-	0	0.32964 Hartree
53	-	0	0.35075 Hartree
54	-	0	0.37650 Hartree
55	-	0	0.46888 Hartree
56	-	0	0.49752 Hartree
57	-	0	0.52348 Hartree
58	-	0	0.53472 Hartree
59	-	0	0.54035 Hartree
60	-	0	0.54426 Hartree
61	-	0	0.57019 Hartree
62	-	0	0.59309 Hartree
63	-	0	0.59596 Hartree
64	-	0	0.60367 Hartree
65	-	0	0.61301 Hartree
66	-	0	0.62277 Hartree
67	-	0	0.62874 Hartree
68	-	0	0.63176 Hartree
69	-	0	0.64087 Hartree
70	-	0	0.69070 Hartree
71	-	0	0.69722 Hartree
72	-	0	0.71920 Hartree
73	-	0	0.74570 Hartree
74	-	0	0.76690 Hartree
75	-	0	0.81282 Hartree
76	-	0	0.82246 Hartree
77	-	0	0.84029 Hartree
78	-	0	0.84732 Hartree
79	-	0	0.85074 Hartree
80	-	0	0.85892 Hartree
81	-	0	0.86225 Hartree
82	-	0	0.87815 Hartree
83	-	0	0.91280 Hartree
84	-	0	0.92585 Hartree
85	-	0	0.94542 Hartree
86	-	0	0.95066 Hartree
87	-	0	0.96485 Hartree
88	-	0	0.97661 Hartree
89	-	0	0.97906 Hartree
90	-	0	1.02962 Hartree
91	-	0	1.05367 Hartree
92	-	0	1.06198 Hartree
93	-	0	1.10397 Hartree
94	-	0	1.12453 Hartree
95	-	0	1.20012 Hartree
96	-	0	1.20472 Hartree
97	-	0	1.24787 Hartree
98	-	0	1.26860 Hartree
99	-	0	1.31929 Hartree
100	-	0	1.35466 Hartree
101	-	0	1.38490 Hartree
102	-	0	1.43872 Hartree
103	-	0	1.45654 Hartree
104	-	0	1.48409 Hartree
105	-	0	1.50274 Hartree
106	-	0	1.50541 Hartree
107	-	0	1.53157 Hartree
108	-	0	1.59174 Hartree
109	-	0	1.59578 Hartree
110	-	0	1.79496 Hartree
111	-	0	1.79496 Hartree
112	-	0	1.84337 Hartree
113	-	0	1.87652 Hartree
114	-	0	1.89997 Hartree
115	-	0	1.92992 Hartree
116	-	0	1.95063 Hartree
117	-	0	1.95627 Hartree
118	-	0	1.96772 Hartree
119	-	0	2.00274 Hartree
120	-	0	2.04712 Hartree
121	-	0	2.07121 Hartree
122	-	0	2.10315 Hartree
123	-	0	2.14864 Hartree
124	-	0	2.15205 Hartree
125	-	0	2.15461 Hartree
126	-	0	2.16282 Hartree
127	-	0	2.20550 Hartree
128	-	0	2.21032 Hartree
129	-	0	2.26277 Hartree
130	-	0	2.27770 Hartree
131	-	0	2.30126 Hartree
132	-	0	2.32199 Hartree
133	-	0	2.33274 Hartree
134	-	0	2.41962 Hartree
135	-	0	2.49943 Hartree
136	-	0	2.58042 Hartree
137	-	0	2.58587 Hartree
138	-	0	2.60193 Hartree
139	-	0	2.61232 Hartree
140	-	0	2.65725 Hartree
141	-	0	2.68143 Hartree
142	-	0	2.75290 Hartree
143	-	0	2.77144 Hartree
144	-	0	2.80880 Hartree
145	-	0	2.90605 Hartree
146	-	0	2.93303 Hartree
147	-	0	3.19103 Hartree
148	-	0	3.42656 Hartree
149	-	0	4.05397 Hartree
150	-	0	4.10040 Hartree
151	-	0	4.13077 Hartree
152	-	0	4.16510 Hartree
153	-	0	4.26750 Hartree
154	-	0	4.32613 Hartree
155	-	0	4.34559 Hartree
156	-	0	4.43248 Hartree
157	-	0	4.72600 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.46419
2	H	0.22671
3	H	0.23101
4	H	0.21174
5	N	-0.45458
6	C	0.17296
7	C	-0.29499
8	C	-0.21893
9	C	-0.27851
10	C	-0.21893
11	C	-0.29499
12	H	0.23511
13	H	0.23599
14	H	0.23522
15	H	0.23599
16	H	0.23511
17	C	-0.46419
18	H	0.22671
19	H	0.21174
20	H	0.23101

Natural Atomic Orbitals

Display Range		- / 157
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999996883	-10.214282244 Hartree
2	C1 Val(2s)	1.083190300	-0.188632003 Hartree
3	C1 Ryd(3s)	0.000767184	1.223429824 Hartree
4	C1 Ryd(4s)	0.000028597	4.240886279 Hartree
5	C1 Val(2p)	1.231944166	-0.092098807 Hartree
6	C1 Ryd(3p)	0.000901775	0.627751611 Hartree
7	C1 Val(2p)	1.147842836	-0.084297973 Hartree
8	C1 Ryd(3p)	0.002425848	0.752779779 Hartree
9	C1 Val(2p)	0.989596989	-0.056270714 Hartree
10	C1 Ryd(3p)	0.001828660	0.558211992 Hartree
11	C1 Ryd(3d)	0.000410549	1.854187679 Hartree
12	C1 Ryd(3d)	0.001897360	2.120488186 Hartree
13	C1 Ryd(3d)	0.000946365	2.095221031 Hartree
14	C1 Ryd(3d)	0.001544531	2.179848277 Hartree
15	C1 Ryd(3d)	0.000866347	2.095973910 Hartree
16	H2 Val(1s)	0.771852712	0.089095957 Hartree
17	H2 Ryd(2s)	0.001434354	0.688755109 Hartree
18	H3 Val(1s)	0.768354171	0.087555406 Hartree
19	H3 Ryd(2s)	0.000634761	0.657911329 Hartree
20	H4 Val(1s)	0.785565927	0.081455650 Hartree
21	H4 Ryd(2s)	0.002692059	0.662506696 Hartree
22	N5 Cor(1s)	1.999999700	-14.346878839 Hartree
23	N5 Val(2s)	1.184347681	-0.377426749 Hartree
24	N5 Ryd(3s)	0.000613814	1.946344360 Hartree
25	N5 Ryd(4s)	0.000013521	3.755617738 Hartree
26	N5 Val(2p)	1.729289910	-0.220331175 Hartree
27	N5 Ryd(3p)	0.004547386	0.918359088 Hartree
28	N5 Val(2p)	1.272271879	-0.176280596 Hartree
29	N5 Ryd(3p)	0.001055633	1.109047945 Hartree
30	N5 Val(2p)	1.257167089	-0.180921807 Hartree
31	N5 Ryd(3p)	0.001468280	1.377907864 Hartree
32	N5 Ryd(3d)	0.000576291	1.956436310 Hartree
33	N5 Ryd(3d)	0.000515033	1.977052416 Hartree
34	N5 Ryd(3d)	0.000673065	2.378416216 Hartree
35	N5 Ryd(3d)	0.001170774	2.341803847 Hartree
36	N5 Ryd(3d)	0.000865906	2.309015125 Hartree
37	C6 Cor(1s)	1.999997616	-10.218114877 Hartree
38	C6 Val(2s)	0.831435760	-0.032473748 Hartree
39	C6 Ryd(3s)	0.000890976	1.034847377 Hartree
40	C6 Ryd(4s)	0.000075450	4.195257766 Hartree
41	C6 Val(2p)	0.979597612	-0.088750049 Hartree
42	C6 Ryd(3p)	0.001137898	0.689946241 Hartree
43	C6 Val(2p)	0.898092600	0.035522372 Hartree
44	C6 Ryd(3p)	0.003964506	1.086693788 Hartree
45	C6 Val(2p)	1.101498958	-0.003891409 Hartree
46	C6 Ryd(3p)	0.005669687	1.060417749 Hartree
47	C6 Ryd(3d)	0.001567899	1.991255222 Hartree
48	C6 Ryd(3d)	0.000597411	1.938826115 Hartree
49	C6 Ryd(3d)	0.000853794	2.530284778 Hartree
50	C6 Ryd(3d)	0.000802018	2.387048066 Hartree
51	C6 Ryd(3d)	0.000858178	2.412101839 Hartree
52	C7 Cor(1s)	1.999997825	-10.172158000 Hartree
53	C7 Val(2s)	0.948772034	-0.069132818 Hartree
54	C7 Ryd(3s)	0.000545643	1.225771467 Hartree
55	C7 Ryd(4s)	0.000067009	4.126967785 Hartree
56	C7 Val(2p)	1.077657219	-0.091047602 Hartree
57	C7 Ryd(3p)	0.001115675	0.650299902 Hartree
58	C7 Val(2p)	1.103598381	-0.000470924 Hartree
59	C7 Ryd(3p)	0.003270477	0.917216469 Hartree
60	C7 Val(2p)	1.152536952	-0.018565568 Hartree
61	C7 Ryd(3p)	0.004144067	1.060169001 Hartree
62	C7 Ryd(3d)	0.000456602	1.929766449 Hartree
63	C7 Ryd(3d)	0.000334877	1.855084674 Hartree
64	C7 Ryd(3d)	0.001010819	2.389251392 Hartree
65	C7 Ryd(3d)	0.000649356	2.366781101 Hartree
66	C7 Ryd(3d)	0.000837761	2.357784410 Hartree
67	C8 Cor(1s)	1.999997913	-10.176948256 Hartree
68	C8 Val(2s)	0.958809682	-0.070737744 Hartree
69	C8 Ryd(3s)	0.000487984	1.336260099 Hartree
70	C8 Ryd(4s)	0.000056488	3.986456973 Hartree
71	C8 Val(2p)	0.988834153	-0.083858677 Hartree
72	C8 Ryd(3p)	0.000615986	0.638682716 Hartree
73	C8 Val(2p)	1.091304156	0.011292075 Hartree
74	C8 Ryd(3p)	0.004136789	0.807692546 Hartree
75	C8 Val(2p)	1.166152829	-0.017661918 Hartree
76	C8 Ryd(3p)	0.004974179	1.044232886 Hartree
77	C8 Ryd(3d)	0.000605532	1.935806676 Hartree
78	C8 Ryd(3d)	0.000392121	1.851409602 Hartree
79	C8 Ryd(3d)	0.000961355	2.380121567 Hartree
80	C8 Ryd(3d)	0.000678580	2.349203549 Hartree
81	C8 Ryd(3d)	0.000921465	2.312415002 Hartree
82	C9 Cor(1s)	1.999997886	-10.167458504 Hartree
83	C9 Val(2s)	0.959819515	-0.068338532 Hartree
84	C9 Ryd(3s)	0.000396466	1.315859745 Hartree
85	C9 Ryd(4s)	0.000052303	4.007557930 Hartree
86	C9 Val(2p)	1.050899817	-0.082596708 Hartree
87	C9 Ryd(3p)	0.001268908	0.642315706 Hartree
88	C9 Val(2p)	1.195526762	-0.024481472 Hartree
89	C9 Ryd(3p)	0.004959283	1.128145894 Hartree
90	C9 Val(2p)	1.058480621	0.022909910 Hartree
91	C9 Ryd(3p)	0.003718338	0.705080800 Hartree
92	C9 Ryd(3d)	0.000349920	1.826628886 Hartree
93	C9 Ryd(3d)	0.000485550	1.963548308 Hartree
94	C9 Ryd(3d)	0.000792000	2.406982400 Hartree
95	C9 Ryd(3d)	0.000996767	2.206940574 Hartree
96	C9 Ryd(3d)	0.000766702	2.421275606 Hartree
97	C10 Cor(1s)	1.999997913	-10.176948256 Hartree
98	C10 Val(2s)	0.958809682	-0.070737744 Hartree
99	C10 Ryd(3s)	0.000487984	1.336260099 Hartree
100	C10 Ryd(4s)	0.000056488	3.986456975 Hartree
101	C10 Val(2p)	0.988834153	-0.083858677 Hartree
102	C10 Ryd(3p)	0.000615986	0.638682716 Hartree
103	C10 Val(2p)	1.091304156	0.011292075 Hartree
104	C10 Ryd(3p)	0.004136789	0.807692546 Hartree
105	C10 Val(2p)	1.166152829	-0.017661918 Hartree
106	C10 Ryd(3p)	0.004974179	1.044232886 Hartree
107	C10 Ryd(3d)	0.000605532	1.935806676 Hartree
108	C10 Ryd(3d)	0.000392121	1.851409602 Hartree
109	C10 Ryd(3d)	0.000961355	2.380121567 Hartree
110	C10 Ryd(3d)	0.000678580	2.349203549 Hartree
111	C10 Ryd(3d)	0.000921465	2.312415002 Hartree
112	C11 Cor(1s)	1.999997825	-10.172158000 Hartree
113	C11 Val(2s)	0.948772034	-0.069132818 Hartree
114	C11 Ryd(3s)	0.000545643	1.225771467 Hartree
115	C11 Ryd(4s)	0.000067009	4.126967784 Hartree
116	C11 Val(2p)	1.077657219	-0.091047602 Hartree
117	C11 Ryd(3p)	0.001115675	0.650299902 Hartree
118	C11 Val(2p)	1.103598381	-0.000470924 Hartree
119	C11 Ryd(3p)	0.003270477	0.917216469 Hartree
120	C11 Val(2p)	1.152536952	-0.018565568 Hartree
121	C11 Ryd(3p)	0.004144067	1.060169001 Hartree
122	C11 Ryd(3d)	0.000456602	1.929766449 Hartree
123	C11 Ryd(3d)	0.000334877	1.855084674 Hartree
124	C11 Ryd(3d)	0.001010819	2.389251392 Hartree
125	C11 Ryd(3d)	0.000649356	2.366781101 Hartree
126	C11 Ryd(3d)	0.000837761	2.357784410 Hartree
127	H12 Val(1s)	0.764017522	0.112301816 Hartree
128	H12 Ryd(2s)	0.000874294	0.667992682 Hartree
129	H13 Val(1s)	0.763163784	0.114805078 Hartree
130	H13 Ryd(2s)	0.000844775	0.596714999 Hartree
131	H14 Val(1s)	0.764011279	0.118241206 Hartree
132	H14 Ryd(2s)	0.000768240	0.596633369 Hartree
133	H15 Val(1s)	0.763163784	0.114805078 Hartree
134	H15 Ryd(2s)	0.000844775	0.596714999 Hartree
135	H16 Val(1s)	0.764017522	0.112301816 Hartree
136	H16 Ryd(2s)	0.000874294	0.667992682 Hartree
137	C17 Cor(1s)	1.999996883	-10.214282244 Hartree
138	C17 Val(2s)	1.083190300	-0.188632003 Hartree
139	C17 Ryd(3s)	0.000767184	1.223429824 Hartree
140	C17 Ryd(4s)	0.000028597	4.240886279 Hartree
141	C17 Val(2p)	1.231944166	-0.092098807 Hartree
142	C17 Ryd(3p)	0.000901775	0.627751611 Hartree
143	C17 Val(2p)	1.147842836	-0.084297973 Hartree
144	C17 Ryd(3p)	0.002425848	0.752779779 Hartree
145	C17 Val(2p)	0.989596989	-0.056270714 Hartree
146	C17 Ryd(3p)	0.001828660	0.558211992 Hartree
147	C17 Ryd(3d)	0.000410549	1.854187679 Hartree
148	C17 Ryd(3d)	0.001897360	2.120488186 Hartree
149	C17 Ryd(3d)	0.000946365	2.095221031 Hartree
150	C17 Ryd(3d)	0.001544531	2.179848277 Hartree
151	C17 Ryd(3d)	0.000866347	2.095973910 Hartree
152	H18 Val(1s)	0.771852712	0.089095957 Hartree
153	H18 Ryd(2s)	0.001434354	0.688755109 Hartree
154	H19 Val(1s)	0.785565927	0.081455650 Hartree
155	H19 Ryd(2s)	0.002692059	0.662506696 Hartree
156	H20 Val(1s)	0.768354171	0.087555406 Hartree
157	H20 Ryd(2s)	0.000634761	0.657911329 Hartree

Natural Hybrid Orbitals

Display Range		- / 157
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999996883	-10.214282244 Hartree
2	CR(1)N5 s(100.00%)	1.999999700	-14.346878839 Hartree
3	CR(1)C6 s(100.00%)	1.999997616	-10.218114877 Hartree
4	CR(1)C7 s(100.00%)	1.999997825	-10.172158000 Hartree
5	CR(1)C8 s(100.00%)	1.999997913	-10.176948256 Hartree
6	CR(1)C9 s(100.00%)	1.999997886	-10.167458504 Hartree
7	CR(1)C10 s(100.00%)	1.999997913	-10.176948256 Hartree
8	CR(1)C11 s(100.00%)	1.999997825	-10.172158000 Hartree
9	CR(1)C17 s(100.00%)	1.999996883	-10.214282244 Hartree
10	LP(1)N5 s(2.97%)p32.62(97.01%)d0.01(0.02%)	1.749074860	-0.228140999 Hartree
11	BD(1)C1(H2) 1s(25.12%)p2.98(74.79%)d0.00(0.09%)	1.233702565	-0.126225884 Hartree
12	BD(1)H2(C1) 2s(100.00%)	0.771844006	0.091066165 Hartree
13	BD(1)C1(H3) 1s(24.89%)p3.01(75.02%)d0.00(0.09%)	1.227425722	-0.123892827 Hartree
14	BD(1)H3(C1) 3s(100.00%)	0.768353903	0.087896363 Hartree
15	BD(1)C1(H4) 1s(25.28%)p2.95(74.63%)d0.00(0.09%)	1.233005030	-0.128356810 Hartree
16	BD(1)H4(C1) 4s(100.00%)	0.785526949	0.085494561 Hartree
17	BD(1)C1(N5) 1s(24.75%)p3.03(75.11%)d0.01(0.14%)	0.764976412	-0.015081402 Hartree
18	BD(1)N5(C1) 5s(30.90%)p2.23(69.05%)d0.00(0.06%)	1.236552373	-0.248127347 Hartree
19	BD(1)N5(C6) 5s(35.13%)p1.84(64.80%)d0.00(0.07%)	1.224069654	-0.225334346 Hartree
20	BD(1)C6(N5) 6s(29.53%)p2.38(70.37%)d0.00(0.10%)	0.791228271	0.031447170 Hartree
21	BD(1)N5(C17) 5s(30.90%)p2.23(69.05%)d0.00(0.06%)	1.236552373	-0.248127347 Hartree
22	BD(1)C17(N5) 17s(24.75%)p3.03(75.11%)d0.01(0.14%)	0.764976412	-0.015081402 Hartree
23	BD(1)C6(C7) 6s(35.17%)p1.84(64.78%)d0.00(0.05%)	1.020901897	-0.010042957 Hartree
24	BD(1)C7(C6) 7s(34.55%)p1.89(65.38%)d0.00(0.07%)	0.975087311	0.010555155 Hartree
25	BD(2)C6(C7) 6s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.980194324	-0.089924278 Hartree
26	BD(2)C7(C6) 7s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.078276724	-0.091876435 Hartree
27	BD(1)C6(C11) 6s(35.17%)p1.84(64.78%)d0.00(0.05%)	1.020901813	-0.010042105 Hartree
28	BD(1)C11(C6) 11s(34.55%)p1.89(65.38%)d0.00(0.07%)	0.975081936	0.010557071 Hartree
29	BD(1)C7(C8) 7s(36.40%)p1.75(63.54%)d0.00(0.06%)	1.004508050	0.018047214 Hartree
30	BD(1)C8(C7) 8s(35.63%)p1.80(64.30%)d0.00(0.06%)	0.987301376	0.023644877 Hartree
31	BD(1)C7(H16) 7s(28.95%)p2.45(70.97%)d0.00(0.08%)	1.229340571	-0.100709978 Hartree
32	BD(1)H16(C7) 16s(100.00%)	0.764017186	0.112661450 Hartree
33	BD(1)C8(C9) 8s(35.78%)p1.79(64.16%)d0.00(0.06%)	1.002321189	0.017161990 Hartree
34	BD(1)C9(C8) 9s(35.22%)p1.84(64.72%)d0.00(0.06%)	0.993350298	0.022879390 Hartree
35	BD(2)C8(C9) 8s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.988986589	-0.084873248 Hartree
36	BD(2)C9(C8) 9s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.051285877	-0.084004438 Hartree
37	BD(1)C8(H15) 8s(28.50%)p2.51(71.42%)d0.00(0.08%)	1.231815637	-0.100040751 Hartree
38	BD(1)H15(C8) 15s(100.00%)	0.763162979	0.115355420 Hartree
39	BD(1)C9(C10) 9s(35.22%)p1.84(64.72%)d0.00(0.06%)	0.993349004	0.022880041 Hartree
40	BD(1)C10(C9) 10s(35.78%)p1.79(64.16%)d0.00(0.06%)	1.002320741	0.017162980 Hartree
41	BD(1)C9(H14) 9s(29.48%)p2.39(70.45%)d0.00(0.07%)	1.232336405	-0.097558398 Hartree
42	BD(1)H14(C9) 14s(100.00%)	0.764010614	0.118739989 Hartree
43	BD(1)C10(C11) 10s(35.63%)p1.80(64.30%)d0.00(0.06%)	0.987301495	0.023644953 Hartree
44	BD(1)C11(C10) 11s(36.40%)p1.75(63.54%)d0.00(0.06%)	1.004508891	0.018046928 Hartree
45	BD(2)C10(C11) 10s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.988988132	-0.084794521 Hartree
46	BD(2)C11(C10) 11s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.078290805	-0.091802415 Hartree
47	BD(1)C10(H13) 10s(28.50%)p2.51(71.42%)d0.00(0.08%)	1.231814184	-0.100040061 Hartree
48	BD(1)H13(C10) 13s(100.00%)	0.763162979	0.115355420 Hartree
49	BD(1)C11(H12) 11s(28.95%)p2.45(70.97%)d0.00(0.08%)	1.229352766	-0.100711012 Hartree
50	BD(1)H12(C11) 12s(100.00%)	0.764017186	0.112661450 Hartree
51	BD(1)C17(H18) 17s(25.12%)p2.98(74.79%)d0.00(0.09%)	1.233702565	-0.126225884 Hartree
52	BD(1)H18(C17) 18s(100.00%)	0.771844006	0.091066165 Hartree
53	BD(1)C17(H19) 17s(25.28%)p2.95(74.63%)d0.00(0.09%)	1.233005030	-0.128356810 Hartree
54	BD(1)H19(C17) 19s(100.00%)	0.785526949	0.085494561 Hartree
55	BD(1)C17(H20) 17s(24.89%)p3.01(75.02%)d0.00(0.09%)	1.227425722	-0.123892827 Hartree
56	BD(1)H20(C17) 20s(100.00%)	0.768353903	0.087896363 Hartree
57	RY(1)C1 s(0.01%)p99.99(89.28%)d99.99(10.70%)	0.002238086	0.935413629 Hartree
58	RY(2)C1 s(5.04%)p7.65(38.58%)d11.18(56.38%)	0.001733752	1.507293242 Hartree
59	RY(3)C1 s(31.73%)p1.82(57.67%)d0.33(10.60%)	0.000597912	0.894537436 Hartree
60	RY(4)C1 s(6.99%)p8.49(59.31%)d4.82(33.70%)	0.000389766	1.218664445 Hartree
61	RY(5)C1 s(17.83%)p1.35(24.07%)d3.26(58.09%)	0.000083912	1.676009220 Hartree
62	RY(6)C1 s(2.01%)p2.34(4.71%)d46.37(93.28%)	0.000018971	2.096314168 Hartree
63	RY(7)C1 s(7.25%)p0.68(4.94%)d12.12(87.81%)	0.000011814	1.923073645 Hartree
64	RY(8)C1 s(45.55%)p0.11(5.02%)d1.08(49.42%)	0.000003827	2.723397567 Hartree
65	RY(9)C1 s(39.30%)p0.02(0.87%)d1.52(59.83%)	0.000002643	2.843720306 Hartree
66	RY(10)C1 s(44.23%)p0.36(16.00%)d0.90(39.76%)	0.000001095	1.902612333 Hartree
67	RY(1)H2 s(100.00%)	0.001443060	0.686784901 Hartree
68	RY(1)H3 s(100.00%)	0.000635030	0.657570372 Hartree
69	RY(1)H4 s(100.00%)	0.002731036	0.658467785 Hartree
70	RY(1)N5 s(4.32%)p21.99(94.91%)d0.18(0.77%)	0.004553155	0.920005737 Hartree
71	RY(2)N5 s(0.00%)p1.00(83.21%)d0.20(16.79%)	0.001710727	1.661301113 Hartree
72	RY(3)N5 s(8.00%)p6.28(50.21%)d5.22(41.79%)	0.000851819	1.801900186 Hartree
73	RY(4)N5 s(73.83%)p0.23(17.12%)d0.12(9.05%)	0.000422298	1.963954741 Hartree
74	RY(5)N5 s(8.83%)p0.05(0.40%)d10.27(90.76%)	0.000345216	1.962919023 Hartree
75	RY(6)N5 s(0.00%)p1.00(0.20%)d99.99(99.80%)	0.000273089	1.966289085 Hartree
76	RY(7)N5 s(9.48%)p3.68(34.90%)d5.87(55.63%)	0.000080430	1.945724080 Hartree
77	RY(8)N5 s(0.00%)p1.00(16.65%)d5.01(83.35%)	0.000077398	2.103607320 Hartree
78	RY(9)N5 s(76.58%)p0.01(1.10%)d0.29(22.32%)	0.000009717	3.284563205 Hartree
79	RY(10)N5 s(19.07%)p0.07(1.41%)d4.17(79.53%)	0.000003151	2.454506128 Hartree
80	RY(1)C6 s(0.00%)p1.00(93.84%)d0.07(6.16%)	0.006035834	1.182588728 Hartree
81	RY(2)C6 s(1.54%)p54.32(83.42%)d9.80(15.05%)	0.003671381	1.334052483 Hartree
82	RY(3)C6 s(8.78%)p3.66(32.14%)d6.73(59.08%)	0.002355817	1.519606836 Hartree
83	RY(4)C6 s(0.24%)p8.44(2.02%)d99.99(97.74%)	0.000726191	1.909123747 Hartree
84	RY(5)C6 s(12.61%)p3.89(49.13%)d3.03(38.26%)	0.000443927	1.368289894 Hartree
85	RY(6)C6 s(76.43%)p0.27(20.67%)d0.04(2.91%)	0.000375381	0.950624147 Hartree
86	RY(7)C6 s(0.00%)p1.00(6.19%)d15.16(93.81%)	0.000100534	2.408768568 Hartree
87	RY(8)C6 s(45.46%)p0.20(9.24%)d1.00(45.30%)	0.000082802	3.005876715 Hartree
88	RY(9)C6 s(53.71%)p0.06(3.06%)d0.81(43.23%)	0.000022246	3.294579534 Hartree
89	RY(10)C6 s(1.36%)p0.30(0.41%)d72.28(98.23%)	0.000002330	2.342137627 Hartree
90	RY(1)C7 s(0.05%)p99.99(92.73%)d99.99(7.22%)	0.003936310	1.285023462 Hartree
91	RY(2)C7 s(0.78%)p99.99(96.42%)d3.58(2.80%)	0.002088128	0.895021249 Hartree
92	RY(3)C7 s(0.26%)p99.99(93.65%)d23.67(6.09%)	0.000873701	0.705201282 Hartree
93	RY(4)C7 s(0.12%)p22.22(2.57%)d99.99(97.32%)	0.000556712	1.927768893 Hartree
94	RY(5)C7 s(97.32%)p0.01(0.78%)d0.02(1.90%)	0.000194033	1.151856040 Hartree
95	RY(6)C7 s(11.85%)p0.28(3.28%)d7.16(84.87%)	0.000072940	2.514487791 Hartree
96	RY(7)C7 s(85.49%)p0.01(1.08%)d0.16(13.43%)	0.000028953	3.907165991 Hartree
97	RY(8)C7 s(0.18%)p20.02(3.52%)d99.99(96.31%)	0.000019883	1.803135126 Hartree
98	RY(9)C7 s(2.88%)p2.11(6.07%)d31.61(91.05%)	0.000012295	2.338918946 Hartree
99	RY(10)C7 s(1.17%)p0.03(0.04%)d84.08(98.79%)	0.000001260	2.335281001 Hartree
100	RY(1)C8 s(0.08%)p99.99(92.83%)d84.89(7.09%)	0.004743078	1.276042263 Hartree
101	RY(2)C8 s(0.38%)p99.99(98.27%)d3.52(1.35%)	0.002241107	0.742631763 Hartree
102	RY(3)C8 s(0.01%)p1.00(0.07%)d99.99(99.92%)	0.000841452	1.969311758 Hartree
103	RY(4)C8 s(0.03%)p99.99(89.05%)d99.99(10.92%)	0.000367582	0.735156721 Hartree
104	RY(5)C8 s(80.95%)p0.00(0.08%)d0.23(18.97%)	0.000155699	1.289797213 Hartree
105	RY(6)C8 s(17.79%)p0.09(1.62%)d4.53(80.59%)	0.000107432	2.140748814 Hartree
106	RY(7)C8 s(94.93%)p0.00(0.31%)d0.05(4.76%)	0.000043958	4.171604535 Hartree
107	RY(8)C8 s(2.50%)p2.97(7.43%)d36.08(90.08%)	0.000003366	2.129669664 Hartree
108	RY(9)C8 s(0.07%)p99.99(9.65%)d99.99(90.28%)	0.000002121	1.804823498 Hartree
109	RY(10)C8 s(3.33%)p0.26(0.87%)d28.76(95.80%)	0.000000712	2.365636256 Hartree
110	RY(1)C9 s(0.07%)p99.99(92.60%)d99.99(7.33%)	0.004645366	1.271339389 Hartree
111	RY(2)C9 s(0.00%)p1.00(98.55%)d0.01(1.45%)	0.001936831	0.729809469 Hartree
112	RY(3)C9 s(0.01%)p1.00(90.26%)d0.11(9.73%)	0.000826954	0.733771869 Hartree
113	RY(4)C9 s(0.00%)p1.00(2.65%)d36.78(97.35%)	0.000557750	1.926938076 Hartree
114	RY(5)C9 s(0.00%)p1.00(1.49%)d66.00(98.51%)	0.000105566	2.369304484 Hartree
115	RY(6)C9 s(97.43%)p0.00(0.02%)d0.03(2.55%)	0.000082146	1.505542596 Hartree
116	RY(7)C9 s(94.76%)p0.00(0.37%)d0.05(4.87%)	0.000032236	3.673414318 Hartree
117	RY(8)C9 s(5.38%)p1.29(6.97%)d16.28(87.64%)	0.000002636	2.287874054 Hartree
118	RY(9)C9 s(0.41%)p15.66(6.42%)d99.99(93.17%)	0.000001090	1.829358893 Hartree
119	RY(10)C9 s(2.03%)p0.41(0.83%)d47.97(97.14%)	0.000000794	2.280279304 Hartree
120	RY(1)C10 s(0.08%)p99.99(92.83%)d84.90(7.09%)	0.004743063	1.276039989 Hartree
121	RY(2)C10 s(0.38%)p99.99(98.27%)d3.51(1.35%)	0.002241061	0.742615866 Hartree
122	RY(3)C10 s(0.01%)p99.99(1.14%)d99.99(98.85%)	0.000844339	1.954448218 Hartree
123	RY(4)C10 s(0.03%)p99.99(88.02%)d99.99(11.94%)	0.000364999	0.749417032 Hartree
124	RY(5)C10 s(80.95%)p0.00(0.08%)d0.23(18.97%)	0.000155700	1.289779733 Hartree
125	RY(6)C10 s(17.79%)p0.09(1.62%)d4.53(80.60%)	0.000107432	2.140764259 Hartree
126	RY(7)C10 s(94.93%)p0.00(0.31%)d0.05(4.76%)	0.000043958	4.171623009 Hartree
127	RY(8)C10 s(2.50%)p2.97(7.41%)d36.07(90.09%)	0.000003365	2.130259046 Hartree
128	RY(9)C10 s(0.07%)p99.99(9.62%)d99.99(90.31%)	0.000002118	1.804736789 Hartree
129	RY(10)C10 s(3.33%)p0.26(0.87%)d28.76(95.80%)	0.000000712	2.365658062 Hartree
130	RY(1)C11 s(0.05%)p99.99(92.73%)d99.99(7.22%)	0.003935854	1.285001584 Hartree
131	RY(2)C11 s(0.78%)p99.99(96.41%)d3.57(2.80%)	0.002088355	0.895072364 Hartree
132	RY(3)C11 s(0.33%)p99.99(94.18%)d16.71(5.49%)	0.000864409	0.700267006 Hartree
133	RY(4)C11 s(0.02%)p87.75(2.06%)d99.99(97.92%)	0.000544485	1.932554679 Hartree
134	RY(5)C11 s(97.34%)p0.01(0.77%)d0.02(1.89%)	0.000194042	1.151843077 Hartree
135	RY(6)C11 s(11.85%)p0.28(3.28%)d7.16(84.87%)	0.000072940	2.514487901 Hartree
136	RY(7)C11 s(85.49%)p0.01(1.08%)d0.16(13.43%)	0.000028954	3.907151409 Hartree
137	RY(8)C11 s(0.18%)p19.99(3.51%)d99.99(96.31%)	0.000019882	1.803182260 Hartree
138	RY(9)C11 s(2.88%)p2.11(6.07%)d31.61(91.05%)	0.000012293	2.338937794 Hartree
139	RY(10)C11 s(1.18%)p0.03(0.04%)d84.07(98.79%)	0.000001260	2.335287090 Hartree
140	RY(1)H12 s(100.00%)	0.000874629	0.667633049 Hartree
141	RY(1)H13 s(100.00%)	0.000845581	0.596164658 Hartree
142	RY(1)H14 s(100.00%)	0.000768905	0.596134586 Hartree
143	RY(1)H15 s(100.00%)	0.000845581	0.596164658 Hartree
144	RY(1)H16 s(100.00%)	0.000874629	0.667633049 Hartree
145	RY(1)C17 s(0.01%)p99.99(89.28%)d99.99(10.70%)	0.002238086	0.935413629 Hartree
146	RY(2)C17 s(5.04%)p7.65(38.58%)d11.18(56.38%)	0.001733752	1.507293242 Hartree
147	RY(3)C17 s(31.73%)p1.82(57.67%)d0.33(10.60%)	0.000597912	0.894537436 Hartree
148	RY(4)C17 s(6.99%)p8.49(59.31%)d4.82(33.70%)	0.000389766	1.218664445 Hartree
149	RY(5)C17 s(17.83%)p1.35(24.07%)d3.26(58.09%)	0.000083912	1.676009220 Hartree
150	RY(6)C17 s(2.01%)p2.34(4.71%)d46.37(93.28%)	0.000018971	2.096314168 Hartree
151	RY(7)C17 s(7.25%)p0.68(4.94%)d12.12(87.81%)	0.000011814	1.923073645 Hartree
152	RY(8)C17 s(45.55%)p0.11(5.02%)d1.08(49.42%)	0.000003827	2.723397584 Hartree
153	RY(9)C17 s(39.30%)p0.02(0.87%)d1.52(59.83%)	0.000002643	2.843720288 Hartree
154	RY(10)C17 s(44.23%)p0.36(16.00%)d0.90(39.76%)	0.000001095	1.902612334 Hartree
155	RY(1)H18 s(100.00%)	0.001443060	0.686784901 Hartree
156	RY(1)H19 s(100.00%)	0.002731036	0.658467785 Hartree
157	RY(1)H20 s(100.00%)	0.000635030	0.657570372 Hartree

Natural Bond Orbitals

Display Range		- / 157
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999996883	-10.214282244 Hartree
2	CR(1)N5	2	1.999999700	-14.346878839 Hartree
3	CR(1)C6	3	1.999997616	-10.218114877 Hartree
4	CR(1)C7	4	1.999997825	-10.172158000 Hartree
5	CR(1)C8	5	1.999997913	-10.176948256 Hartree
6	CR(1)C9	6	1.999997886	-10.167458504 Hartree
7	CR(1)C10	7	1.999997913	-10.176948256 Hartree
8	CR(1)C11	8	1.999997825	-10.172158000 Hartree
9	CR(1)C17	9	1.999996883	-10.214282244 Hartree
10	LP(1)N5	10	1.749074860	-0.228140999 Hartree
11	BD(1)C1-H2	11, 12	1.990372047	-0.480989174 Hartree
12	BD(1)C1-H3	13, 14	1.990403857	-0.486507990 Hartree
13	BD(1)C1-H4	15, 16	1.993620809	-0.479087118 Hartree
14	BD(1)C1-N5	17, 18	1.988097809	-0.629402376 Hartree
15	BD(1)N5-C6	19, 20	1.985427118	-0.672433472 Hartree
16	BD(1)N5-C17	21, 22	1.988097809	-0.629402376 Hartree
17	BD(1)C6-C7	23, 24	1.974523775	-0.568371665 Hartree
18	BD(2)C6-C7	25, 26	1.633261336	-0.227851160 Hartree
19	BD(1)C6-C11	27, 28	1.974521831	-0.568369006 Hartree
20	BD(1)C7-C8	29, 30	1.978659789	-0.565963631 Hartree
21	BD(1)C7-H16	31, 32	1.980977698	-0.471370956 Hartree
22	BD(1)C8-C9	33, 34	1.980590121	-0.562100286 Hartree
23	BD(2)C8-C9	35, 36	1.676735171	-0.224366751 Hartree
24	BD(1)C8-H15	37, 38	1.982860557	-0.468001224 Hartree
25	BD(1)C9-C10	39, 40	1.980589663	-0.562102034 Hartree
26	BD(1)C9-H14	41, 42	1.983978257	-0.466239670 Hartree
27	BD(1)C10-C11	43, 44	1.978661440	-0.565964411 Hartree
28	BD(2)C10-C11	45, 46	1.716396592	-0.229523491 Hartree
29	BD(1)C10-H13	47, 48	1.982859872	-0.468001061 Hartree
30	BD(1)C11-H12	49, 50	1.980987253	-0.471374084 Hartree
31	BD(1)C17-H18	51, 52	1.990372047	-0.480989174 Hartree
32	BD(1)C17-H19	53, 54	1.993620809	-0.479087118 Hartree
33	BD(1)C17-H20	55, 56	1.990403857	-0.486507990 Hartree
34	BD*(1)C1-H2		0.015174524	0.445829455 Hartree
35	BD*(1)C1-H3		0.005375768	0.450511526 Hartree
36	BD*(1)C1-H4		0.024911170	0.436224869 Hartree
37	BD*(1)C1-N5		0.013430976	0.366193627 Hartree
38	BD*(1)N5-C6		0.029870807	0.478546295 Hartree
39	BD*(1)N5-C17		0.013430976	0.366193627 Hartree
40	BD*(1)C6-C7		0.021465433	0.568883863 Hartree
41	BD*(2)C6-C7		0.425209712	0.046050447 Hartree
42	BD*(1)C6-C11		0.021461918	0.568883973 Hartree
43	BD*(1)C7-C8		0.013149637	0.607655721 Hartree
44	BD*(1)C7-H16		0.012380060	0.483322427 Hartree
45	BD*(1)C8-C9		0.015081366	0.602141665 Hartree
46	BD*(2)C8-C9		0.363537295	0.055489065 Hartree
47	BD*(1)C8-H15		0.012118060	0.483315892 Hartree
48	BD*(1)C9-C10		0.015080082	0.602145054 Hartree
49	BD*(1)C9-H14		0.012368762	0.487421260 Hartree
50	BD*(1)C10-C11		0.013148947	0.607656291 Hartree
51	BD*(2)C10-C11		0.350882345	0.052926556 Hartree
52	BD*(1)C10-H13		0.012117291	0.483316420 Hartree
53	BD*(1)C11-H12		0.012382699	0.483324522 Hartree
54	BD*(1)C17-H18		0.015174524	0.445829455 Hartree
55	BD*(1)C17-H19		0.024911170	0.436224869 Hartree
56	BD*(1)C17-H20		0.005375768	0.450511526 Hartree
57	RY(1)C1	57	0.002238086	0.935413629 Hartree
58	RY(2)C1	58	0.001733752	1.507293242 Hartree
59	RY(3)C1	59	0.000597912	0.894537436 Hartree
60	RY(4)C1	60	0.000389766	1.218664445 Hartree
61	RY(5)C1	61	0.000083912	1.676009220 Hartree
62	RY(6)C1	62	0.000018971	2.096314168 Hartree
63	RY(7)C1	63	0.000011814	1.923073645 Hartree
64	RY(8)C1	64	0.000003827	2.723397567 Hartree
65	RY(9)C1	65	0.000002643	2.843720306 Hartree
66	RY(10)C1	66	0.000001095	1.902612333 Hartree
67	RY(1)H2	67	0.001443060	0.686784901 Hartree
68	RY(1)H3	68	0.000635030	0.657570372 Hartree
69	RY(1)H4	69	0.002731036	0.658467785 Hartree
70	RY(1)N5	70	0.004553155	0.920005737 Hartree
71	RY(2)N5	71	0.001710727	1.661301113 Hartree
72	RY(3)N5	72	0.000851819	1.801900186 Hartree
73	RY(4)N5	73	0.000422298	1.963954741 Hartree
74	RY(5)N5	74	0.000345216	1.962919023 Hartree
75	RY(6)N5	75	0.000273089	1.966289085 Hartree
76	RY(7)N5	76	0.000080430	1.945724080 Hartree
77	RY(8)N5	77	0.000077398	2.103607320 Hartree
78	RY(9)N5	78	0.000009717	3.284563205 Hartree
79	RY(10)N5	79	0.000003151	2.454506128 Hartree
80	RY(1)C6	80	0.006035834	1.182588728 Hartree
81	RY(2)C6	81	0.003671381	1.334052483 Hartree
82	RY(3)C6	82	0.002355817	1.519606836 Hartree
83	RY(4)C6	83	0.000726191	1.909123747 Hartree
84	RY(5)C6	84	0.000443927	1.368289894 Hartree
85	RY(6)C6	85	0.000375381	0.950624147 Hartree
86	RY(7)C6	86	0.000100534	2.408768568 Hartree
87	RY(8)C6	87	0.000082802	3.005876715 Hartree
88	RY(9)C6	88	0.000022246	3.294579534 Hartree
89	RY(10)C6	89	0.000002330	2.342137627 Hartree
90	RY(1)C7	90	0.003936310	1.285023462 Hartree
91	RY(2)C7	91	0.002088128	0.895021249 Hartree
92	RY(3)C7	92	0.000873701	0.705201282 Hartree
93	RY(4)C7	93	0.000556712	1.927768893 Hartree
94	RY(5)C7	94	0.000194033	1.151856040 Hartree
95	RY(6)C7	95	0.000072940	2.514487791 Hartree
96	RY(7)C7	96	0.000028953	3.907165991 Hartree
97	RY(8)C7	97	0.000019883	1.803135126 Hartree
98	RY(9)C7	98	0.000012295	2.338918946 Hartree
99	RY(10)C7	99	0.000001260	2.335281001 Hartree
100	RY(1)C8	100	0.004743078	1.276042263 Hartree
101	RY(2)C8	101	0.002241107	0.742631763 Hartree
102	RY(3)C8	102	0.000841452	1.969311758 Hartree
103	RY(4)C8	103	0.000367582	0.735156721 Hartree
104	RY(5)C8	104	0.000155699	1.289797213 Hartree
105	RY(6)C8	105	0.000107432	2.140748814 Hartree
106	RY(7)C8	106	0.000043958	4.171604535 Hartree
107	RY(8)C8	107	0.000003366	2.129669664 Hartree
108	RY(9)C8	108	0.000002121	1.804823498 Hartree
109	RY(10)C8	109	0.000000712	2.365636256 Hartree
110	RY(1)C9	110	0.004645366	1.271339389 Hartree
111	RY(2)C9	111	0.001936831	0.729809469 Hartree
112	RY(3)C9	112	0.000826954	0.733771869 Hartree
113	RY(4)C9	113	0.000557750	1.926938076 Hartree
114	RY(5)C9	114	0.000105566	2.369304484 Hartree
115	RY(6)C9	115	0.000082146	1.505542596 Hartree
116	RY(7)C9	116	0.000032236	3.673414318 Hartree
117	RY(8)C9	117	0.000002636	2.287874054 Hartree
118	RY(9)C9	118	0.000001090	1.829358893 Hartree
119	RY(10)C9	119	0.000000794	2.280279304 Hartree
120	RY(1)C10	120	0.004743063	1.276039989 Hartree
121	RY(2)C10	121	0.002241061	0.742615866 Hartree
122	RY(3)C10	122	0.000844339	1.954448218 Hartree
123	RY(4)C10	123	0.000364999	0.749417032 Hartree
124	RY(5)C10	124	0.000155700	1.289779733 Hartree
125	RY(6)C10	125	0.000107432	2.140764259 Hartree
126	RY(7)C10	126	0.000043958	4.171623009 Hartree
127	RY(8)C10	127	0.000003365	2.130259046 Hartree
128	RY(9)C10	128	0.000002118	1.804736789 Hartree
129	RY(10)C10	129	0.000000712	2.365658062 Hartree
130	RY(1)C11	130	0.003935854	1.285001584 Hartree
131	RY(2)C11	131	0.002088355	0.895072364 Hartree
132	RY(3)C11	132	0.000864409	0.700267006 Hartree
133	RY(4)C11	133	0.000544485	1.932554679 Hartree
134	RY(5)C11	134	0.000194042	1.151843077 Hartree
135	RY(6)C11	135	0.000072940	2.514487901 Hartree
136	RY(7)C11	136	0.000028954	3.907151409 Hartree
137	RY(8)C11	137	0.000019882	1.803182260 Hartree
138	RY(9)C11	138	0.000012293	2.338937794 Hartree
139	RY(10)C11	139	0.000001260	2.335287090 Hartree
140	RY(1)H12	140	0.000874629	0.667633049 Hartree
141	RY(1)H13	141	0.000845581	0.596164658 Hartree
142	RY(1)H14	142	0.000768905	0.596134586 Hartree
143	RY(1)H15	143	0.000845581	0.596164658 Hartree
144	RY(1)H16	144	0.000874629	0.667633049 Hartree
145	RY(1)C17	145	0.002238086	0.935413629 Hartree
146	RY(2)C17	146	0.001733752	1.507293242 Hartree
147	RY(3)C17	147	0.000597912	0.894537436 Hartree
148	RY(4)C17	148	0.000389766	1.218664445 Hartree
149	RY(5)C17	149	0.000083912	1.676009220 Hartree
150	RY(6)C17	150	0.000018971	2.096314168 Hartree
151	RY(7)C17	151	0.000011814	1.923073645 Hartree
152	RY(8)C17	152	0.000003827	2.723397584 Hartree
153	RY(9)C17	153	0.000002643	2.843720288 Hartree
154	RY(10)C17	154	0.000001095	1.902612334 Hartree
155	RY(1)H18	155	0.001443060	0.686784901 Hartree
156	RY(1)H19	156	0.002731036	0.658467785 Hartree
157	RY(1)H20	157	0.000635030	0.657570372 Hartree

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WebMO Job Summary

151902: C8H11N dimethylaniline, 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

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