WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C6H14N(1-)
Symmetry	C2
Basis	6-31G(d)
RB3LYP Energy	-291.77242675 Hartree
Dipole Moment	1.2461 Debye
Server	batch (114205)
CPU time	69.8 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	0.138226
2	C	-0.405011
3	H	0.097356
4	H	0.099285
5	H	0.056790
6	C	-0.417473
7	H	0.105398
8	H	0.047195
9	H	0.089334
10	N	-0.608444
11	C	0.138226
12	C	-0.405011
13	H	0.097356
14	H	0.099285
15	H	0.056790
16	C	-0.417473
17	H	0.105398
18	H	0.047195
19	H	0.089334
20	H	-0.006878
21	H	-0.006878

Molecular Orbitals

Display Range		- / 133
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-14.00946 Hartree
2	-	2	-10.00446 Hartree
3	-	2	-10.00445 Hartree
4	-	2	-9.99435 Hartree
5	-	2	-9.99435 Hartree
6	-	2	-9.99162 Hartree
7	-	2	-9.99162 Hartree
8	-	2	-0.64907 Hartree
9	-	2	-0.58287 Hartree
10	-	2	-0.50537 Hartree
11	-	2	-0.49922 Hartree
12	-	2	-0.49876 Hartree
13	-	2	-0.38525 Hartree
14	-	2	-0.33363 Hartree
15	-	2	-0.27874 Hartree
16	-	2	-0.26205 Hartree
17	-	2	-0.24660 Hartree
18	-	2	-0.22221 Hartree
19	-	2	-0.22107 Hartree
20	-	2	-0.22051 Hartree
21	-	2	-0.20577 Hartree
22	-	2	-0.20485 Hartree
23	-	2	-0.16034 Hartree
24	-	2	-0.15485 Hartree
25	-	2	-0.14917 Hartree
26	-	2	-0.13398 Hartree
27	-	2	-0.11765 Hartree
28	-	2	0.00829 Hartree
29	-	2	0.07006 Hartree
30	-	0	0.25321 Hartree
31	-	0	0.27081 Hartree
32	-	0	0.29637 Hartree
33	-	0	0.29850 Hartree
34	-	0	0.31287 Hartree
35	-	0	0.31642 Hartree
36	-	0	0.31945 Hartree
37	-	0	0.32749 Hartree
38	-	0	0.34401 Hartree
39	-	0	0.35034 Hartree
40	-	0	0.35182 Hartree
41	-	0	0.36055 Hartree
42	-	0	0.38183 Hartree
43	-	0	0.39903 Hartree
44	-	0	0.40936 Hartree
45	-	0	0.42340 Hartree
46	-	0	0.42851 Hartree
47	-	0	0.46695 Hartree
48	-	0	0.48084 Hartree
49	-	0	0.53876 Hartree
50	-	0	0.68142 Hartree
51	-	0	0.69066 Hartree
52	-	0	0.69355 Hartree
53	-	0	0.72708 Hartree
54	-	0	0.73425 Hartree
55	-	0	0.75193 Hartree
56	-	0	0.77473 Hartree
57	-	0	0.79802 Hartree
58	-	0	0.80578 Hartree
59	-	0	0.81510 Hartree
60	-	0	0.88362 Hartree
61	-	0	0.89478 Hartree
62	-	0	0.91318 Hartree
63	-	0	0.91599 Hartree
64	-	0	0.92282 Hartree
65	-	0	0.95653 Hartree
66	-	0	0.97264 Hartree
67	-	0	1.01024 Hartree
68	-	0	1.01865 Hartree
69	-	0	1.04767 Hartree
70	-	0	1.04942 Hartree
71	-	0	1.06842 Hartree
72	-	0	1.06912 Hartree
73	-	0	1.07830 Hartree
74	-	0	1.08460 Hartree
75	-	0	1.08936 Hartree
76	-	0	1.09923 Hartree
77	-	0	1.11920 Hartree
78	-	0	1.12331 Hartree
79	-	0	1.13985 Hartree
80	-	0	1.14878 Hartree
81	-	0	1.18448 Hartree
82	-	0	1.19814 Hartree
83	-	0	1.22643 Hartree
84	-	0	1.23332 Hartree
85	-	0	1.24684 Hartree
86	-	0	1.44275 Hartree
87	-	0	1.50081 Hartree
88	-	0	1.55994 Hartree
89	-	0	1.62144 Hartree
90	-	0	1.63156 Hartree
91	-	0	1.73064 Hartree
92	-	0	1.75652 Hartree
93	-	0	1.81080 Hartree
94	-	0	1.87138 Hartree
95	-	0	1.90146 Hartree
96	-	0	1.95586 Hartree
97	-	0	1.97745 Hartree
98	-	0	2.00016 Hartree
99	-	0	2.02516 Hartree
100	-	0	2.08412 Hartree
101	-	0	2.11648 Hartree
102	-	0	2.14438 Hartree
103	-	0	2.19010 Hartree
104	-	0	2.21322 Hartree
105	-	0	2.21891 Hartree
106	-	0	2.25239 Hartree
107	-	0	2.29102 Hartree
108	-	0	2.32485 Hartree
109	-	0	2.34833 Hartree
110	-	0	2.38558 Hartree
111	-	0	2.38821 Hartree
112	-	0	2.41676 Hartree
113	-	0	2.42028 Hartree
114	-	0	2.43546 Hartree
115	-	0	2.43954 Hartree
116	-	0	2.48637 Hartree
117	-	0	2.58375 Hartree
118	-	0	2.61403 Hartree
119	-	0	2.70044 Hartree
120	-	0	2.72971 Hartree
121	-	0	2.73174 Hartree
122	-	0	2.84337 Hartree
123	-	0	2.89708 Hartree
124	-	0	2.96902 Hartree
125	-	0	3.09915 Hartree
126	-	0	3.16639 Hartree
127	-	0	4.14587 Hartree
128	-	0	4.36799 Hartree
129	-	0	4.36885 Hartree
130	-	0	4.46822 Hartree
131	-	0	4.47332 Hartree
132	-	0	4.71238 Hartree
133	-	0	4.78040 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.03120
2	C	-0.65586
3	H	0.21116
4	H	0.20434
5	H	0.18165
6	C	-0.68563
7	H	0.20883
8	H	0.17423
9	H	0.19783
10	N	-0.87556
11	C	-0.03120
12	C	-0.65586
13	H	0.21116
14	H	0.20434
15	H	0.18165
16	C	-0.68563
17	H	0.20883
18	H	0.17423
19	H	0.19783
20	H	0.13244
21	H	0.13244

Natural Atomic Orbitals

Display Range		- / 133
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999996722	-10.004425459 Hartree
2	C1 Val(2s)	0.941555251	0.083513031 Hartree
3	C1 Ryd(3s)	0.002572368	1.629116604 Hartree
4	C1 Ryd(4s)	0.000061065	4.626034616 Hartree
5	C1 Val(2p)	1.051635647	0.156190864 Hartree
6	C1 Ryd(3p)	0.003222153	0.971431086 Hartree
7	C1 Val(2p)	0.958618088	0.185355083 Hartree
8	C1 Ryd(3p)	0.002694779	0.987623605 Hartree
9	C1 Val(2p)	1.058960910	0.163792899 Hartree
10	C1 Ryd(3p)	0.005571927	1.014433887 Hartree
11	C1 Ryd(3d)	0.001489297	2.232198194 Hartree
12	C1 Ryd(3d)	0.001695895	2.390745585 Hartree
13	C1 Ryd(3d)	0.001347299	2.549965269 Hartree
14	C1 Ryd(3d)	0.000996452	2.473820884 Hartree
15	C1 Ryd(3d)	0.000783858	2.231394900 Hartree
16	C2 Cor(1s)	1.999997173	-9.994322458 Hartree
17	C2 Val(2s)	1.109063435	-0.000222555 Hartree
18	C2 Ryd(3s)	0.000485668	1.562826639 Hartree
19	C2 Ryd(4s)	0.000019804	4.338294785 Hartree
20	C2 Val(2p)	1.217779198	0.103581737 Hartree
21	C2 Ryd(3p)	0.001679537	0.862886770 Hartree
22	C2 Val(2p)	1.139263301	0.120205298 Hartree
23	C2 Ryd(3p)	0.001683686	0.821029124 Hartree
24	C2 Val(2p)	1.180122504	0.110884851 Hartree
25	C2 Ryd(3p)	0.001458019	0.807285783 Hartree
26	C2 Ryd(3d)	0.000200592	2.081855480 Hartree
27	C2 Ryd(3d)	0.001268604	2.292563804 Hartree
28	C2 Ryd(3d)	0.000935980	2.332901127 Hartree
29	C2 Ryd(3d)	0.001424334	2.351096306 Hartree
30	C2 Ryd(3d)	0.000481694	2.097240230 Hartree
31	H3 Val(1s)	0.786285744	0.265060346 Hartree
32	H3 Ryd(2s)	0.002558404	0.831449122 Hartree
33	H4 Val(1s)	0.792139493	0.259920699 Hartree
34	H4 Ryd(2s)	0.003521154	0.850234402 Hartree
35	H5 Val(1s)	0.816269012	0.236835068 Hartree
36	H5 Ryd(2s)	0.002078417	0.833935259 Hartree
37	C6 Cor(1s)	1.999997118	-9.991589920 Hartree
38	C6 Val(2s)	1.122367670	-0.003913181 Hartree
39	C6 Ryd(3s)	0.000850449	1.519939081 Hartree
40	C6 Ryd(4s)	0.000015708	4.364815282 Hartree
41	C6 Val(2p)	1.158341100	0.117080044 Hartree
42	C6 Ryd(3p)	0.001859637	0.748767492 Hartree
43	C6 Val(2p)	1.194792273	0.109132149 Hartree
44	C6 Ryd(3p)	0.002376155	0.885316980 Hartree
45	C6 Val(2p)	1.199439447	0.108931949 Hartree
46	C6 Ryd(3p)	0.001325038	0.852550070 Hartree
47	C6 Ryd(3d)	0.000417828	2.103238450 Hartree
48	C6 Ryd(3d)	0.001222364	2.344797260 Hartree
49	C6 Ryd(3d)	0.001489474	2.342097087 Hartree
50	C6 Ryd(3d)	0.000995949	2.305955241 Hartree
51	C6 Ryd(3d)	0.000136735	2.066502584 Hartree
52	H7 Val(1s)	0.790186843	0.266227001 Hartree
53	H7 Ryd(2s)	0.000979506	0.881242329 Hartree
54	H8 Val(1s)	0.821627748	0.233228793 Hartree
55	H8 Ryd(2s)	0.004145323	0.835638389 Hartree
56	H9 Val(1s)	0.798371075	0.257298738 Hartree
57	H9 Ryd(2s)	0.003802018	0.843449074 Hartree
58	N10 Cor(1s)	1.999998517	-14.009436691 Hartree
59	N10 Val(2s)	1.409046860	-0.117456950 Hartree
60	N10 Ryd(3s)	0.002874478	1.685262241 Hartree
61	N10 Ryd(4s)	0.000041219	4.040867849 Hartree
62	N10 Val(2p)	1.748534101	0.099556279 Hartree
63	N10 Ryd(3p)	0.005680130	1.183852969 Hartree
64	N10 Val(2p)	1.129721036	0.161588236 Hartree
65	N10 Ryd(3p)	0.005483807	1.361759461 Hartree
66	N10 Val(2p)	1.563683808	0.093691639 Hartree
67	N10 Ryd(3p)	0.003888103	1.197812591 Hartree
68	N10 Ryd(3d)	0.000066244	2.265468491 Hartree
69	N10 Ryd(3d)	0.001663518	2.200552718 Hartree
70	N10 Ryd(3d)	0.002068219	2.720644743 Hartree
71	N10 Ryd(3d)	0.000986428	2.536399125 Hartree
72	N10 Ryd(3d)	0.001822042	2.247277749 Hartree
73	C11 Cor(1s)	1.999996722	-10.004425459 Hartree
74	C11 Val(2s)	0.941555251	0.083513031 Hartree
75	C11 Ryd(3s)	0.002572368	1.629116604 Hartree
76	C11 Ryd(4s)	0.000061065	4.626034616 Hartree
77	C11 Val(2p)	1.051635647	0.156190864 Hartree
78	C11 Ryd(3p)	0.003222153	0.971431086 Hartree
79	C11 Val(2p)	0.958618088	0.185355083 Hartree
80	C11 Ryd(3p)	0.002694779	0.987623605 Hartree
81	C11 Val(2p)	1.058960910	0.163792899 Hartree
82	C11 Ryd(3p)	0.005571927	1.014433887 Hartree
83	C11 Ryd(3d)	0.001489297	2.232198194 Hartree
84	C11 Ryd(3d)	0.001695895	2.390745585 Hartree
85	C11 Ryd(3d)	0.001347299	2.549965269 Hartree
86	C11 Ryd(3d)	0.000996452	2.473820884 Hartree
87	C11 Ryd(3d)	0.000783858	2.231394900 Hartree
88	C12 Cor(1s)	1.999997173	-9.994322458 Hartree
89	C12 Val(2s)	1.109063435	-0.000222555 Hartree
90	C12 Ryd(3s)	0.000485668	1.562826640 Hartree
91	C12 Ryd(4s)	0.000019804	4.338294784 Hartree
92	C12 Val(2p)	1.217779198	0.103581737 Hartree
93	C12 Ryd(3p)	0.001679537	0.862886770 Hartree
94	C12 Val(2p)	1.139263301	0.120205298 Hartree
95	C12 Ryd(3p)	0.001683686	0.821029124 Hartree
96	C12 Val(2p)	1.180122504	0.110884851 Hartree
97	C12 Ryd(3p)	0.001458019	0.807285783 Hartree
98	C12 Ryd(3d)	0.000200592	2.081855480 Hartree
99	C12 Ryd(3d)	0.001268604	2.292563804 Hartree
100	C12 Ryd(3d)	0.000935980	2.332901127 Hartree
101	C12 Ryd(3d)	0.001424334	2.351096306 Hartree
102	C12 Ryd(3d)	0.000481694	2.097240230 Hartree
103	H13 Val(1s)	0.786285744	0.265060346 Hartree
104	H13 Ryd(2s)	0.002558404	0.831449122 Hartree
105	H14 Val(1s)	0.792139493	0.259920699 Hartree
106	H14 Ryd(2s)	0.003521154	0.850234402 Hartree
107	H15 Val(1s)	0.816269012	0.236835068 Hartree
108	H15 Ryd(2s)	0.002078417	0.833935259 Hartree
109	C16 Cor(1s)	1.999997118	-9.991589920 Hartree
110	C16 Val(2s)	1.122367670	-0.003913181 Hartree
111	C16 Ryd(3s)	0.000850449	1.519939081 Hartree
112	C16 Ryd(4s)	0.000015708	4.364815282 Hartree
113	C16 Val(2p)	1.158341100	0.117080044 Hartree
114	C16 Ryd(3p)	0.001859637	0.748767492 Hartree
115	C16 Val(2p)	1.194792273	0.109132149 Hartree
116	C16 Ryd(3p)	0.002376155	0.885316980 Hartree
117	C16 Val(2p)	1.199439447	0.108931949 Hartree
118	C16 Ryd(3p)	0.001325038	0.852550070 Hartree
119	C16 Ryd(3d)	0.000417828	2.103238450 Hartree
120	C16 Ryd(3d)	0.001222364	2.344797259 Hartree
121	C16 Ryd(3d)	0.001489474	2.342097087 Hartree
122	C16 Ryd(3d)	0.000995949	2.305955241 Hartree
123	C16 Ryd(3d)	0.000136735	2.066502584 Hartree
124	H17 Val(1s)	0.790186843	0.266227001 Hartree
125	H17 Ryd(2s)	0.000979506	0.881242329 Hartree
126	H18 Val(1s)	0.821627748	0.233228793 Hartree
127	H18 Ryd(2s)	0.004145323	0.835638389 Hartree
128	H19 Val(1s)	0.798371075	0.257298738 Hartree
129	H19 Ryd(2s)	0.003802018	0.843449074 Hartree
130	H20 Val(1s)	0.860472708	0.245065742 Hartree
131	H20 Ryd(2s)	0.007091115	0.947402636 Hartree
132	H21 Val(1s)	0.860472708	0.245065742 Hartree
133	H21 Ryd(2s)	0.007091115	0.947402636 Hartree

Natural Hybrid Orbitals

Display Range		- / 133
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999996722	-10.004425459 Hartree
2	CR(1)C2 s(100.00%)	1.999997173	-9.994322458 Hartree
3	CR(1)C6 s(100.00%)	1.999997118	-9.991589920 Hartree
4	CR(1)N10 s(100.00%)	1.999998517	-14.009436691 Hartree
5	CR(1)C11 s(100.00%)	1.999996722	-10.004425459 Hartree
6	CR(1)C12 s(100.00%)	1.999997173	-9.994322458 Hartree
7	CR(1)C16 s(100.00%)	1.999997118	-9.991589920 Hartree
8	LP(1)N10 s(40.16%)p1.49(59.76%)d0.00(0.07%)	1.888887376	-0.039829522 Hartree
9	LP(2)N10 s(0.00%)p1.00(99.91%)d0.00(0.09%)	1.750913596	0.098313198 Hartree
10	BD(1)C1(C2) 1s(24.76%)p3.04(75.17%)d0.00(0.06%)	0.972054585	0.148462829 Hartree
11	BD(1)C2(C1) 2s(30.35%)p2.29(69.61%)d0.00(0.04%)	1.037232809	0.122649279 Hartree
12	BD(1)C1(C6) 1s(24.91%)p3.01(75.03%)d0.00(0.06%)	0.974099458	0.142907737 Hartree
13	BD(1)C6(C1) 6s(29.80%)p2.35(70.16%)d0.00(0.04%)	1.075668634	0.113775518 Hartree
14	BD(1)C1(N10) 1s(28.70%)p2.48(71.22%)d0.00(0.08%)	0.884203962	0.220630322 Hartree
15	BD(1)N10(C1) 10s(29.96%)p2.33(69.90%)d0.00(0.14%)	1.111678396	0.098177744 Hartree
16	BD(1)C1(H21) 1s(21.68%)p3.61(78.21%)d0.00(0.10%)	1.185040538	0.097270351 Hartree
17	BD(1)H21(C1) 21s(100.00%)	0.860190834	0.254681093 Hartree
18	BD(1)C2(H3) 2s(23.42%)p3.27(76.49%)d0.00(0.09%)	1.213026721	0.076629673 Hartree
19	BD(1)H3(C2) 3s(100.00%)	0.786281923	0.266346117 Hartree
20	BD(1)C2(H4) 2s(23.01%)p3.34(76.91%)d0.00(0.09%)	1.213655348	0.074327756 Hartree
21	BD(1)H4(C2) 4s(100.00%)	0.792119554	0.262836931 Hartree
22	BD(1)C2(H5) 2s(23.19%)p3.31(76.71%)d0.00(0.10%)	1.186433514	0.074345595 Hartree
23	BD(1)H5(C2) 5s(100.00%)	0.816264882	0.238114627 Hartree
24	BD(1)C6(H7) 6s(23.56%)p3.24(76.35%)d0.00(0.09%)	1.209611853	0.078742841 Hartree
25	BD(1)H7(C6) 7s(100.00%)	0.790186053	0.266807360 Hartree
26	BD(1)C6(H8) 6s(23.31%)p3.29(76.60%)d0.00(0.09%)	1.187413843	0.074976980 Hartree
27	BD(1)H8(C6) 8s(100.00%)	0.821599902	0.236518209 Hartree
28	BD(1)C6(H9) 6s(23.30%)p3.29(76.61%)d0.00(0.09%)	1.206603734	0.076294013 Hartree
29	BD(1)H9(C6) 9s(100.00%)	0.798355093	0.259890531 Hartree
30	BD(1)N10(C11) 10s(29.96%)p2.33(69.90%)d0.00(0.14%)	1.111678396	0.098177744 Hartree
31	BD(1)C11(N10) 11s(28.70%)p2.48(71.22%)d0.00(0.08%)	0.884203962	0.220630322 Hartree
32	BD(1)C11(C12) 11s(24.76%)p3.04(75.17%)d0.00(0.06%)	0.972054585	0.148462829 Hartree
33	BD(1)C12(C11) 12s(30.35%)p2.29(69.61%)d0.00(0.04%)	1.037232809	0.122649279 Hartree
34	BD(1)C11(C16) 11s(24.91%)p3.01(75.03%)d0.00(0.06%)	0.974099458	0.142907737 Hartree
35	BD(1)C16(C11) 16s(29.80%)p2.35(70.16%)d0.00(0.04%)	1.075668634	0.113775518 Hartree
36	BD(1)C11(H20) 11s(21.68%)p3.61(78.21%)d0.00(0.10%)	1.185040538	0.097270351 Hartree
37	BD(1)H20(C11) 20s(100.00%)	0.860190834	0.254681093 Hartree
38	BD(1)C12(H13) 12s(23.42%)p3.27(76.49%)d0.00(0.09%)	1.213026721	0.076629673 Hartree
39	BD(1)H13(C12) 13s(100.00%)	0.786281923	0.266346117 Hartree
40	BD(1)C12(H14) 12s(23.01%)p3.34(76.91%)d0.00(0.09%)	1.213655348	0.074327756 Hartree
41	BD(1)H14(C12) 14s(100.00%)	0.792119554	0.262836931 Hartree
42	BD(1)C12(H15) 12s(23.19%)p3.31(76.71%)d0.00(0.10%)	1.186433514	0.074345595 Hartree
43	BD(1)H15(C12) 15s(100.00%)	0.816264882	0.238114627 Hartree
44	BD(1)C16(H17) 16s(23.56%)p3.24(76.35%)d0.00(0.09%)	1.209611853	0.078742841 Hartree
45	BD(1)H17(C16) 17s(100.00%)	0.790186053	0.266807360 Hartree
46	BD(1)C16(H18) 16s(23.31%)p3.29(76.60%)d0.00(0.09%)	1.187413843	0.074976980 Hartree
47	BD(1)H18(C16) 18s(100.00%)	0.821599902	0.236518209 Hartree
48	BD(1)C16(H19) 16s(23.30%)p3.29(76.61%)d0.00(0.09%)	1.206603734	0.076294013 Hartree
49	BD(1)H19(C16) 19s(100.00%)	0.798355093	0.259890531 Hartree
50	RY(1)C1 s(4.86%)p15.67(76.18%)d3.90(18.96%)	0.006152329	1.179828838 Hartree
51	RY(2)C1 s(6.59%)p13.17(86.83%)d1.00(6.58%)	0.003861878	1.266573639 Hartree
52	RY(3)C1 s(30.63%)p0.73(22.25%)d1.54(47.12%)	0.002941533	1.816544218 Hartree
53	RY(4)C1 s(5.11%)p14.30(73.13%)d4.26(21.76%)	0.001674588	1.370373235 Hartree
54	RY(5)C1 s(1.71%)p10.87(18.61%)d46.53(79.68%)	0.000677845	2.141104710 Hartree
55	RY(6)C1 s(4.63%)p1.02(4.70%)d19.59(90.67%)	0.000239412	2.372068366 Hartree
56	RY(7)C1 s(6.17%)p0.11(0.69%)d15.09(93.14%)	0.000135693	2.372883427 Hartree
57	RY(8)C1 s(4.61%)p1.62(7.48%)d19.06(87.91%)	0.000085310	2.260146792 Hartree
58	RY(9)C1 s(74.38%)p0.10(7.11%)d0.25(18.52%)	0.000025365	3.392042776 Hartree
59	RY(10)C1 s(61.25%)p0.06(3.39%)d0.58(35.36%)	0.000012492	2.914779265 Hartree
60	RY(1)C2 s(1.97%)p46.95(92.65%)d2.72(5.38%)	0.002766073	1.006210949 Hartree
61	RY(2)C2 s(1.95%)p44.62(86.88%)d5.74(11.17%)	0.001579855	1.038796967 Hartree
62	RY(3)C2 s(45.90%)p1.03(47.28%)d0.15(6.82%)	0.000699892	1.240438314 Hartree
63	RY(4)C2 s(26.71%)p0.94(25.00%)d1.81(48.29%)	0.000268632	1.724490942 Hartree
64	RY(5)C2 s(1.24%)p7.87(9.80%)d71.47(88.96%)	0.000156947	2.135103285 Hartree
65	RY(6)C2 s(35.02%)p0.47(16.55%)d1.38(48.43%)	0.000022848	2.499490595 Hartree
66	RY(7)C2 s(4.51%)p2.44(10.99%)d18.73(84.49%)	0.000013572	1.882857157 Hartree
67	RY(8)C2 s(7.03%)p0.41(2.91%)d12.81(90.06%)	0.000007627	2.226510803 Hartree
68	RY(9)C2 s(64.57%)p0.07(4.28%)d0.48(31.15%)	0.000000814	3.280304547 Hartree
69	RY(10)C2 s(11.12%)p0.35(3.94%)d7.64(84.94%)	0.000001701	2.500273516 Hartree
70	RY(1)H3 s(100.00%)	0.002562225	0.830163350 Hartree
71	RY(1)H4 s(100.00%)	0.003541093	0.847318169 Hartree
72	RY(1)H5 s(100.00%)	0.002082547	0.832655700 Hartree
73	RY(1)C6 s(16.68%)p4.89(81.54%)d0.11(1.78%)	0.003156662	1.006951718 Hartree
74	RY(2)C6 s(9.96%)p8.13(81.01%)d0.91(9.03%)	0.001829620	1.042870294 Hartree
75	RY(3)C6 s(3.28%)p22.66(74.26%)d6.85(22.46%)	0.000940291	1.194023480 Hartree
76	RY(4)C6 s(28.18%)p1.04(29.18%)d1.51(42.64%)	0.000191139	1.658233027 Hartree
77	RY(5)C6 s(31.38%)p0.15(4.84%)d2.03(63.78%)	0.000183112	2.132999802 Hartree
78	RY(6)C6 s(10.44%)p1.40(14.66%)d7.17(74.89%)	0.000018634	1.993504011 Hartree
79	RY(7)C6 s(1.99%)p1.67(3.31%)d47.67(94.70%)	0.000007958	2.067559817 Hartree
80	RY(8)C6 s(1.66%)p4.56(7.57%)d54.70(90.77%)	0.000003063	2.198903092 Hartree
81	RY(9)C6 s(95.25%)p0.01(1.39%)d0.04(3.36%)	0.000000243	4.045598700 Hartree
82	RY(10)C6 s(1.23%)p2.05(2.51%)d78.57(96.27%)	0.000001042	2.180777196 Hartree
83	RY(1)H7 s(100.00%)	0.000980296	0.880661970 Hartree
84	RY(1)H8 s(100.00%)	0.004173170	0.832348973 Hartree
85	RY(1)H9 s(100.00%)	0.003818000	0.840857281 Hartree
86	RY(1)N10 s(0.00%)p1.00(99.41%)d0.01(0.59%)	0.005201544	1.172131185 Hartree
87	RY(2)N10 s(19.44%)p3.97(77.24%)d0.17(3.32%)	0.004373692	1.132923286 Hartree
88	RY(3)N10 s(0.00%)p1.00(95.86%)d0.04(4.14%)	0.002525822	1.471280282 Hartree
89	RY(4)N10 s(64.61%)p0.21(13.55%)d0.34(21.83%)	0.000176509	2.131113188 Hartree
90	RY(5)N10 s(10.08%)p0.24(2.38%)d8.68(87.53%)	0.000044021	2.443495777 Hartree
91	RY(6)N10 s(0.00%)p1.00(4.10%)d23.39(95.90%)	0.000043170	2.596601676 Hartree
92	RY(7)N10 s(37.56%)p0.14(5.34%)d1.52(57.10%)	0.000019528	2.585863929 Hartree
93	RY(8)N10 s(26.13%)p0.04(1.17%)d2.78(72.69%)	0.000012154	2.755327177 Hartree
94	RY(9)N10 s(0.00%)p1.00(0.90%)d99.99(99.10%)	0.000004879	2.215524153 Hartree
95	RY(10)N10 s(42.10%)p0.01(0.58%)d1.36(57.32%)	0.000000912	2.918177323 Hartree
96	RY(1)C11 s(4.86%)p15.67(76.18%)d3.90(18.96%)	0.006152329	1.179828838 Hartree
97	RY(2)C11 s(6.59%)p13.17(86.83%)d1.00(6.58%)	0.003861878	1.266573639 Hartree
98	RY(3)C11 s(30.63%)p0.73(22.25%)d1.54(47.12%)	0.002941533	1.816544218 Hartree
99	RY(4)C11 s(5.11%)p14.30(73.13%)d4.26(21.76%)	0.001674588	1.370373235 Hartree
100	RY(5)C11 s(1.71%)p10.87(18.61%)d46.53(79.68%)	0.000677845	2.141104710 Hartree
101	RY(6)C11 s(4.63%)p1.02(4.70%)d19.59(90.67%)	0.000239412	2.372068366 Hartree
102	RY(7)C11 s(6.17%)p0.11(0.69%)d15.09(93.14%)	0.000135693	2.372883427 Hartree
103	RY(8)C11 s(4.61%)p1.62(7.48%)d19.06(87.91%)	0.000085310	2.260146792 Hartree
104	RY(9)C11 s(74.38%)p0.10(7.11%)d0.25(18.52%)	0.000025365	3.392042778 Hartree
105	RY(10)C11 s(61.25%)p0.06(3.39%)d0.58(35.36%)	0.000012492	2.914779263 Hartree
106	RY(1)C12 s(1.97%)p46.95(92.65%)d2.72(5.38%)	0.002766073	1.006210949 Hartree
107	RY(2)C12 s(1.95%)p44.62(86.88%)d5.74(11.17%)	0.001579855	1.038796967 Hartree
108	RY(3)C12 s(45.90%)p1.03(47.28%)d0.15(6.82%)	0.000699892	1.240438314 Hartree
109	RY(4)C12 s(26.71%)p0.94(25.00%)d1.81(48.29%)	0.000268632	1.724490943 Hartree
110	RY(5)C12 s(1.24%)p7.87(9.80%)d71.47(88.96%)	0.000156947	2.135103285 Hartree
111	RY(6)C12 s(35.02%)p0.47(16.55%)d1.38(48.43%)	0.000022848	2.499490598 Hartree
112	RY(7)C12 s(4.51%)p2.44(10.99%)d18.73(84.49%)	0.000013572	1.882857159 Hartree
113	RY(8)C12 s(7.03%)p0.41(2.91%)d12.81(90.06%)	0.000007627	2.226510804 Hartree
114	RY(9)C12 s(64.57%)p0.07(4.28%)d0.48(31.15%)	0.000000814	3.280304550 Hartree
115	RY(10)C12 s(11.12%)p0.35(3.94%)d7.64(84.94%)	0.000001701	2.500273508 Hartree
116	RY(1)H13 s(100.00%)	0.002562225	0.830163350 Hartree
117	RY(1)H14 s(100.00%)	0.003541093	0.847318169 Hartree
118	RY(1)H15 s(100.00%)	0.002082547	0.832655700 Hartree
119	RY(1)C16 s(16.68%)p4.89(81.54%)d0.11(1.78%)	0.003156662	1.006951718 Hartree
120	RY(2)C16 s(9.96%)p8.13(81.01%)d0.91(9.03%)	0.001829620	1.042870294 Hartree
121	RY(3)C16 s(3.28%)p22.66(74.26%)d6.85(22.46%)	0.000940291	1.194023480 Hartree
122	RY(4)C16 s(28.18%)p1.04(29.18%)d1.51(42.64%)	0.000191139	1.658233028 Hartree
123	RY(5)C16 s(31.38%)p0.15(4.84%)d2.03(63.78%)	0.000183112	2.132999801 Hartree
124	RY(6)C16 s(10.44%)p1.40(14.66%)d7.17(74.89%)	0.000018634	1.993504010 Hartree
125	RY(7)C16 s(1.99%)p1.67(3.31%)d47.67(94.70%)	0.000007958	2.067559817 Hartree
126	RY(8)C16 s(1.66%)p4.56(7.57%)d54.70(90.77%)	0.000003063	2.198903092 Hartree
127	RY(9)C16 s(95.25%)p0.01(1.39%)d0.04(3.36%)	0.000000243	4.045598700 Hartree
128	RY(10)C16 s(1.23%)p2.05(2.51%)d78.57(96.27%)	0.000001042	2.180777196 Hartree
129	RY(1)H17 s(100.00%)	0.000980296	0.880661970 Hartree
130	RY(1)H18 s(100.00%)	0.004173170	0.832348973 Hartree
131	RY(1)H19 s(100.00%)	0.003818000	0.840857281 Hartree
132	RY(1)H20 s(100.00%)	0.007372989	0.937787285 Hartree
133	RY(1)H21 s(100.00%)	0.007372989	0.937787285 Hartree

Natural Bond Orbitals

Display Range		- / 133
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	2308	1.999996722	-10.004425459 Hartree
2	CR(1)C2	2309	1.999997173	-9.994322458 Hartree
3	CR(1)C6	2310	1.999997118	-9.991589920 Hartree
4	CR(1)N10	2311	1.999998517	-14.009436691 Hartree
5	CR(1)C11	2312	1.999996722	-10.004425459 Hartree
6	CR(1)C12	2313	1.999997173	-9.994322458 Hartree
7	CR(1)C16	2314	1.999997118	-9.991589920 Hartree
8	LP(1)N10	2315	1.888887376	-0.039829522 Hartree
9	LP(2)N10	2316	1.750913596	0.098313198 Hartree
10	BD(1)C1-C2	2317, 2318	1.983518119	-0.304169610 Hartree
11	BD(1)C1-C6	2319, 2320	1.986275313	-0.295100331 Hartree
12	BD(1)C1-N10	2321, 2322	1.979384596	-0.365693119 Hartree
13	BD(1)C1-H21	2323, 2324	1.972987381	-0.241309183 Hartree
14	BD(1)C2-H3	2325, 2326	1.990925732	-0.281497200 Hartree
15	BD(1)C2-H4	2327, 2328	1.991070794	-0.279835845 Hartree
16	BD(1)C2-H5	2329, 2330	1.993306578	-0.290451203 Hartree
17	BD(1)C6-H7	2331, 2332	1.990547728	-0.282080633 Hartree
18	BD(1)C6-H8	2333, 2334	1.992901972	-0.287163739 Hartree
19	BD(1)C6-H9	2335, 2336	1.992156587	-0.280530462 Hartree
20	BD(1)N10-C11	2337, 2338	1.979384596	-0.365693119 Hartree
21	BD(1)C11-C12	2339, 2340	1.983518119	-0.304169610 Hartree
22	BD(1)C11-C16	2341, 2342	1.986275313	-0.295100331 Hartree
23	BD(1)C11-H20	2343, 2344	1.972987381	-0.241309183 Hartree
24	BD(1)C12-H13	2345, 2346	1.990925732	-0.281497200 Hartree
25	BD(1)C12-H14	2347, 2348	1.991070794	-0.279835845 Hartree
26	BD(1)C12-H15	2349, 2350	1.993306578	-0.290451203 Hartree
27	BD(1)C16-H17	2351, 2352	1.990547728	-0.282080633 Hartree
28	BD(1)C16-H18	2353, 2354	1.992901972	-0.287163739 Hartree
29	BD(1)C16-H19	2355, 2356	1.992156587	-0.280530462 Hartree
30	BD*(1)C1-C2		0.025769276	0.575281717 Hartree
31	BD*(1)C1-C6		0.063492779	0.551783587 Hartree
32	BD*(1)C1-N10		0.016497762	0.684501185 Hartree
33	BD*(1)C1-H21		0.072243992	0.593260627 Hartree
34	BD*(1)C2-H3		0.008382912	0.624472990 Hartree
35	BD*(1)C2-H4		0.014704108	0.617000533 Hartree
36	BD*(1)C2-H5		0.009391818	0.602911425 Hartree
37	BD*(1)C6-H7		0.009250178	0.627630834 Hartree
38	BD*(1)C6-H8		0.016111772	0.598658928 Hartree
39	BD*(1)C6-H9		0.012802240	0.616715006 Hartree
40	BD*(1)N10-C11		0.016497762	0.684501185 Hartree
41	BD*(1)C11-C12		0.025769276	0.575281717 Hartree
42	BD*(1)C11-C16		0.063492779	0.551783587 Hartree
43	BD*(1)C11-H20		0.072243992	0.593260627 Hartree
44	BD*(1)C12-H13		0.008382912	0.624472990 Hartree
45	BD*(1)C12-H14		0.014704108	0.617000533 Hartree
46	BD*(1)C12-H15		0.009391818	0.602911425 Hartree
47	BD*(1)C16-H17		0.009250178	0.627630834 Hartree
48	BD*(1)C16-H18		0.016111772	0.598658928 Hartree
49	BD*(1)C16-H19		0.012802240	0.616715006 Hartree
50	RY(1)C1	2357	0.006152329	1.179828838 Hartree
51	RY(2)C1	2358	0.003861878	1.266573639 Hartree
52	RY(3)C1	2359	0.002941533	1.816544218 Hartree
53	RY(4)C1	2360	0.001674588	1.370373235 Hartree
54	RY(5)C1	2361	0.000677845	2.141104710 Hartree
55	RY(6)C1	2362	0.000239412	2.372068366 Hartree
56	RY(7)C1	2363	0.000135693	2.372883427 Hartree
57	RY(8)C1	2364	0.000085310	2.260146792 Hartree
58	RY(9)C1	2365	0.000025365	3.392042776 Hartree
59	RY(10)C1	2366	0.000012492	2.914779265 Hartree
60	RY(1)C2	2367	0.002766073	1.006210949 Hartree
61	RY(2)C2	2368	0.001579855	1.038796967 Hartree
62	RY(3)C2	2369	0.000699892	1.240438314 Hartree
63	RY(4)C2	2370	0.000268632	1.724490942 Hartree
64	RY(5)C2	2371	0.000156947	2.135103285 Hartree
65	RY(6)C2	2372	0.000022848	2.499490595 Hartree
66	RY(7)C2	2373	0.000013572	1.882857157 Hartree
67	RY(8)C2	2374	0.000007627	2.226510803 Hartree
68	RY(9)C2	2375	0.000000814	3.280304547 Hartree
69	RY(10)C2	2376	0.000001701	2.500273516 Hartree
70	RY(1)H3	2377	0.002562225	0.830163350 Hartree
71	RY(1)H4	2378	0.003541093	0.847318169 Hartree
72	RY(1)H5	2379	0.002082547	0.832655700 Hartree
73	RY(1)C6	2380	0.003156662	1.006951718 Hartree
74	RY(2)C6	2381	0.001829620	1.042870294 Hartree
75	RY(3)C6	2382	0.000940291	1.194023480 Hartree
76	RY(4)C6	2383	0.000191139	1.658233027 Hartree
77	RY(5)C6	2384	0.000183112	2.132999802 Hartree
78	RY(6)C6	2385	0.000018634	1.993504011 Hartree
79	RY(7)C6	2386	0.000007958	2.067559817 Hartree
80	RY(8)C6	2387	0.000003063	2.198903092 Hartree
81	RY(9)C6	2388	0.000000243	4.045598700 Hartree
82	RY(10)C6	2389	0.000001042	2.180777196 Hartree
83	RY(1)H7	2390	0.000980296	0.880661970 Hartree
84	RY(1)H8	2391	0.004173170	0.832348973 Hartree
85	RY(1)H9	2392	0.003818000	0.840857281 Hartree
86	RY(1)N10	2393	0.005201544	1.172131185 Hartree
87	RY(2)N10	2394	0.004373692	1.132923286 Hartree
88	RY(3)N10	2395	0.002525822	1.471280282 Hartree
89	RY(4)N10	2396	0.000176509	2.131113188 Hartree
90	RY(5)N10	2397	0.000044021	2.443495777 Hartree
91	RY(6)N10	2398	0.000043170	2.596601676 Hartree
92	RY(7)N10	2399	0.000019528	2.585863929 Hartree
93	RY(8)N10	2400	0.000012154	2.755327177 Hartree
94	RY(9)N10	2401	0.000004879	2.215524153 Hartree
95	RY(10)N10	2402	0.000000912	2.918177323 Hartree
96	RY(1)C11	2403	0.006152329	1.179828838 Hartree
97	RY(2)C11	2404	0.003861878	1.266573639 Hartree
98	RY(3)C11	2405	0.002941533	1.816544218 Hartree
99	RY(4)C11	2406	0.001674588	1.370373235 Hartree
100	RY(5)C11	2407	0.000677845	2.141104710 Hartree
101	RY(6)C11	2408	0.000239412	2.372068366 Hartree
102	RY(7)C11	2409	0.000135693	2.372883427 Hartree
103	RY(8)C11	2410	0.000085310	2.260146792 Hartree
104	RY(9)C11	2411	0.000025365	3.392042778 Hartree
105	RY(10)C11	2412	0.000012492	2.914779263 Hartree
106	RY(1)C12	2413	0.002766073	1.006210949 Hartree
107	RY(2)C12	2414	0.001579855	1.038796967 Hartree
108	RY(3)C12	2415	0.000699892	1.240438314 Hartree
109	RY(4)C12	2416	0.000268632	1.724490943 Hartree
110	RY(5)C12	2417	0.000156947	2.135103285 Hartree
111	RY(6)C12	2418	0.000022848	2.499490598 Hartree
112	RY(7)C12	2419	0.000013572	1.882857159 Hartree
113	RY(8)C12	2420	0.000007627	2.226510804 Hartree
114	RY(9)C12	2421	0.000000814	3.280304550 Hartree
115	RY(10)C12	2422	0.000001701	2.500273508 Hartree
116	RY(1)H13	2423	0.002562225	0.830163350 Hartree
117	RY(1)H14	2424	0.003541093	0.847318169 Hartree
118	RY(1)H15	2425	0.002082547	0.832655700 Hartree
119	RY(1)C16	2426	0.003156662	1.006951718 Hartree
120	RY(2)C16	2427	0.001829620	1.042870294 Hartree
121	RY(3)C16	2428	0.000940291	1.194023480 Hartree
122	RY(4)C16	2429	0.000191139	1.658233028 Hartree
123	RY(5)C16	2430	0.000183112	2.132999801 Hartree
124	RY(6)C16	2431	0.000018634	1.993504010 Hartree
125	RY(7)C16	2432	0.000007958	2.067559817 Hartree
126	RY(8)C16	2433	0.000003063	2.198903092 Hartree
127	RY(9)C16	2434	0.000000243	4.045598700 Hartree
128	RY(10)C16	2435	0.000001042	2.180777196 Hartree
129	RY(1)H17	2436	0.000980296	0.880661970 Hartree
130	RY(1)H18	2437	0.004173170	0.832348973 Hartree
131	RY(1)H19	2438	0.003818000	0.840857281 Hartree
132	RY(1)H20	2439	0.007372989	0.937787285 Hartree
133	RY(1)H21	2440	0.007372989	0.937787285 Hartree

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