WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C5H12
Symmetry	TD
Basis	6-31G(d)
RB3LYP Energy	-197.7730891 Hartree
Dipole Moment	0.0000 Debye
Server	batch (116130)
CPU time	3.9 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.435227
2	C	0.102546
3	C	-0.435227
4	H	0.136530
5	H	0.136530
6	H	0.136530
7	C	-0.435227
8	H	0.136530
9	H	0.136530
10	H	0.136530
11	C	-0.435227
12	H	0.136530
13	H	0.136530
14	H	0.136530
15	H	0.136530
16	H	0.136530
17	H	0.136530

Molecular Orbitals

Display Range		- / 99
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-10.19249 Hartree
2	T2	2	-10.16773 Hartree
3	T2	2	-10.16773 Hartree
4	T2	2	-10.16773 Hartree
5	A1	2	-10.16772 Hartree
6	A1	2	-0.81200 Hartree
7	T2	2	-0.67738 Hartree
8	T2	2	-0.67738 Hartree
9	T2	2	-0.67738 Hartree
10	A1	2	-0.52742 Hartree
11	T2	2	-0.44111 Hartree
12	T2	2	-0.44111 Hartree
13	T2	2	-0.44111 Hartree
14	E	2	-0.39450 Hartree
15	E	2	-0.39450 Hartree
16	T1	2	-0.35855 Hartree
17	T1	2	-0.35855 Hartree
18	T1	2	-0.35855 Hartree
19	T2	2	-0.31470 Hartree
20	T2	2	-0.31470 Hartree
21	T2	2	-0.31470 Hartree
22	A1	0	0.07578 Hartree
23	T2	0	0.13960 Hartree
24	T2	0	0.13960 Hartree
25	T2	0	0.13960 Hartree
26	T2	0	0.16452 Hartree
27	T2	0	0.16452 Hartree
28	T2	0	0.16452 Hartree
29	E	0	0.17945 Hartree
30	E	0	0.17945 Hartree
31	A1	0	0.21840 Hartree
32	T1	0	0.22619 Hartree
33	T1	0	0.22619 Hartree
34	T1	0	0.22619 Hartree
35	T2	0	0.25165 Hartree
36	T2	0	0.25165 Hartree
37	T2	0	0.25165 Hartree
38	T2	0	0.51372 Hartree
39	T2	0	0.51372 Hartree
40	T2	0	0.51372 Hartree
41	E	0	0.51594 Hartree
42	E	0	0.51594 Hartree
43	A1	0	0.62074 Hartree
44	T2	0	0.65802 Hartree
45	T2	0	0.65802 Hartree
46	T2	0	0.65802 Hartree
47	T2	0	0.74473 Hartree
48	T2	0	0.74473 Hartree
49	T2	0	0.74473 Hartree
50	T1	0	0.87031 Hartree
51	T1	0	0.87031 Hartree
52	T1	0	0.87031 Hartree
53	T1	0	0.90489 Hartree
54	T1	0	0.90489 Hartree
55	T1	0	0.90489 Hartree
56	A1	0	0.90943 Hartree
57	T2	0	0.92843 Hartree
58	T2	0	0.92843 Hartree
59	T2	0	0.92843 Hartree
60	E	0	0.95315 Hartree
61	E	0	0.95315 Hartree
62	A1	0	0.95404 Hartree
63	T2	0	0.99236 Hartree
64	T2	0	0.99236 Hartree
65	T2	0	0.99236 Hartree
66	E	0	1.40600 Hartree
67	E	0	1.40600 Hartree
68	T2	0	1.48672 Hartree
69	T2	0	1.48672 Hartree
70	T2	0	1.48672 Hartree
71	A1	0	1.70037 Hartree
72	T1	0	1.73273 Hartree
73	T1	0	1.73273 Hartree
74	T1	0	1.73273 Hartree
75	T2	0	1.86791 Hartree
76	T2	0	1.86791 Hartree
77	T2	0	1.86791 Hartree
78	E	0	2.08698 Hartree
79	E	0	2.08698 Hartree
80	T2	0	2.10917 Hartree
81	T2	0	2.10917 Hartree
82	T2	0	2.10917 Hartree
83	A1	0	2.24295 Hartree
84	T2	0	2.24880 Hartree
85	T2	0	2.24880 Hartree
86	T2	0	2.24880 Hartree
87	T1	0	2.26986 Hartree
88	T1	0	2.26986 Hartree
89	T1	0	2.26986 Hartree
90	E	0	2.58866 Hartree
91	E	0	2.58866 Hartree
92	T2	0	2.71282 Hartree
93	T2	0	2.71282 Hartree
94	T2	0	2.71282 Hartree
95	A1	0	4.16007 Hartree
96	T2	0	4.31166 Hartree
97	T2	0	4.31166 Hartree
98	T2	0	4.31166 Hartree
99	A1	0	4.66404 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.67146
2	C	-0.06476
3	C	-0.67146
4	H	0.22922
5	H	0.22922
6	H	0.22922
7	C	-0.67146
8	H	0.22922
9	H	0.22922
10	H	0.22922
11	C	-0.67146
12	H	0.22922
13	H	0.22922
14	H	0.22922
15	H	0.22922
16	H	0.22922
17	H	0.22922

Natural Atomic Orbitals

Display Range		- / 99
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997128	-10.167703474 Hartree
2	C1 Val(2s)	1.096858762	-0.168811163 Hartree
3	C1 Ryd(3s)	0.000639868	1.392162941 Hartree
4	C1 Ryd(4s)	0.000020915	4.175958806 Hartree
5	C1 Val(2p)	1.187928986	-0.063754409 Hartree
6	C1 Ryd(3p)	0.001913577	0.687119122 Hartree
7	C1 Val(2p)	1.187928986	-0.063754409 Hartree
8	C1 Ryd(3p)	0.001913577	0.687119122 Hartree
9	C1 Val(2p)	1.187928986	-0.063754409 Hartree
10	C1 Ryd(3p)	0.001913577	0.687119122 Hartree
11	C1 Ryd(3d)	0.001407069	2.198552606 Hartree
12	C1 Ryd(3d)	0.001407069	2.198552606 Hartree
13	C1 Ryd(3d)	0.001407069	2.198552606 Hartree
14	C1 Ryd(3d)	0.000094727	1.850777587 Hartree
15	C1 Ryd(3d)	0.000094727	1.850777587 Hartree
16	C2 Cor(1s)	1.999996725	-10.192449250 Hartree
17	C2 Val(2s)	0.924522284	-0.119652608 Hartree
18	C2 Ryd(3s)	0.000119842	3.625811145 Hartree
19	C2 Ryd(4s)	0.000000006	2.459485161 Hartree
20	C2 Val(2p)	1.043501088	-0.042011365 Hartree
21	C2 Ryd(3p)	0.001968320	0.814272211 Hartree
22	C2 Val(2p)	1.043501088	-0.042011365 Hartree
23	C2 Ryd(3p)	0.001968320	0.814272211 Hartree
24	C2 Val(2p)	1.043501088	-0.042011365 Hartree
25	C2 Ryd(3p)	0.001968320	0.814272211 Hartree
26	C2 Ryd(3d)	0.000980215	2.316828302 Hartree
27	C2 Ryd(3d)	0.000980215	2.316828302 Hartree
28	C2 Ryd(3d)	0.000980215	2.316828302 Hartree
29	C2 Ryd(3d)	0.000386416	1.966956536 Hartree
30	C2 Ryd(3d)	0.000386416	1.966956536 Hartree
31	C3 Cor(1s)	1.999997128	-10.167703474 Hartree
32	C3 Val(2s)	1.096858762	-0.168811163 Hartree
33	C3 Ryd(3s)	0.000639868	1.392162941 Hartree
34	C3 Ryd(4s)	0.000020915	4.175958806 Hartree
35	C3 Val(2p)	1.187928986	-0.063754409 Hartree
36	C3 Ryd(3p)	0.001913577	0.687119122 Hartree
37	C3 Val(2p)	1.187928986	-0.063754409 Hartree
38	C3 Ryd(3p)	0.001913577	0.687119122 Hartree
39	C3 Val(2p)	1.187928986	-0.063754409 Hartree
40	C3 Ryd(3p)	0.001913577	0.687119122 Hartree
41	C3 Ryd(3d)	0.001407069	2.198552606 Hartree
42	C3 Ryd(3d)	0.001407069	2.198552606 Hartree
43	C3 Ryd(3d)	0.001407069	2.198552606 Hartree
44	C3 Ryd(3d)	0.000094727	1.850777587 Hartree
45	C3 Ryd(3d)	0.000094727	1.850777587 Hartree
46	H4 Val(1s)	0.769808069	0.105510324 Hartree
47	H4 Ryd(2s)	0.000976876	0.683774342 Hartree
48	H5 Val(1s)	0.769808069	0.105510324 Hartree
49	H5 Ryd(2s)	0.000976876	0.683774342 Hartree
50	H6 Val(1s)	0.769808069	0.105510324 Hartree
51	H6 Ryd(2s)	0.000976876	0.683774342 Hartree
52	C7 Cor(1s)	1.999997128	-10.167703474 Hartree
53	C7 Val(2s)	1.096858762	-0.168811163 Hartree
54	C7 Ryd(3s)	0.000639868	1.392162941 Hartree
55	C7 Ryd(4s)	0.000020915	4.175958806 Hartree
56	C7 Val(2p)	1.187928986	-0.063754409 Hartree
57	C7 Ryd(3p)	0.001913577	0.687119122 Hartree
58	C7 Val(2p)	1.187928986	-0.063754409 Hartree
59	C7 Ryd(3p)	0.001913577	0.687119122 Hartree
60	C7 Val(2p)	1.187928986	-0.063754409 Hartree
61	C7 Ryd(3p)	0.001913577	0.687119122 Hartree
62	C7 Ryd(3d)	0.001407069	2.198552606 Hartree
63	C7 Ryd(3d)	0.001407069	2.198552606 Hartree
64	C7 Ryd(3d)	0.001407069	2.198552606 Hartree
65	C7 Ryd(3d)	0.000094727	1.850777587 Hartree
66	C7 Ryd(3d)	0.000094727	1.850777587 Hartree
67	H8 Val(1s)	0.769808069	0.105510324 Hartree
68	H8 Ryd(2s)	0.000976876	0.683774342 Hartree
69	H9 Val(1s)	0.769808069	0.105510324 Hartree
70	H9 Ryd(2s)	0.000976876	0.683774342 Hartree
71	H10 Val(1s)	0.769808069	0.105510324 Hartree
72	H10 Ryd(2s)	0.000976876	0.683774342 Hartree
73	C11 Cor(1s)	1.999997128	-10.167703474 Hartree
74	C11 Val(2s)	1.096858762	-0.168811163 Hartree
75	C11 Ryd(3s)	0.000639868	1.392162941 Hartree
76	C11 Ryd(4s)	0.000020915	4.175958806 Hartree
77	C11 Val(2p)	1.187928986	-0.063754409 Hartree
78	C11 Ryd(3p)	0.001913577	0.687119122 Hartree
79	C11 Val(2p)	1.187928986	-0.063754409 Hartree
80	C11 Ryd(3p)	0.001913577	0.687119122 Hartree
81	C11 Val(2p)	1.187928986	-0.063754409 Hartree
82	C11 Ryd(3p)	0.001913577	0.687119122 Hartree
83	C11 Ryd(3d)	0.001407069	2.198552606 Hartree
84	C11 Ryd(3d)	0.001407069	2.198552606 Hartree
85	C11 Ryd(3d)	0.001407069	2.198552606 Hartree
86	C11 Ryd(3d)	0.000094727	1.850777587 Hartree
87	C11 Ryd(3d)	0.000094727	1.850777587 Hartree
88	H12 Val(1s)	0.769808069	0.105510324 Hartree
89	H12 Ryd(2s)	0.000976876	0.683774342 Hartree
90	H13 Val(1s)	0.769808069	0.105510324 Hartree
91	H13 Ryd(2s)	0.000976876	0.683774342 Hartree
92	H14 Val(1s)	0.769808069	0.105510324 Hartree
93	H14 Ryd(2s)	0.000976876	0.683774342 Hartree
94	H15 Val(1s)	0.769808069	0.105510324 Hartree
95	H15 Ryd(2s)	0.000976876	0.683774342 Hartree
96	H16 Val(1s)	0.769808069	0.105510324 Hartree
97	H16 Ryd(2s)	0.000976876	0.683774342 Hartree
98	H17 Val(1s)	0.769808069	0.105510324 Hartree
99	H17 Ryd(2s)	0.000976876	0.683774342 Hartree

Natural Hybrid Orbitals

Display Range		- / 99
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997128	-10.167703474 Hartree
2	CR(1)C2 s(100.00%)	1.999996725	-10.192449250 Hartree
3	CR(1)C3 s(100.00%)	1.999997128	-10.167703474 Hartree
4	CR(1)C7 s(100.00%)	1.999997128	-10.167703474 Hartree
5	CR(1)C11 s(100.00%)	1.999997128	-10.167703474 Hartree
6	BD(1)C1(C2) 1s(29.43%)p2.40(70.51%)d0.00(0.05%)	0.984487934	-0.048212118 Hartree
7	BD(1)C2(C1) 2s(25.00%)p3.00(74.95%)d0.00(0.05%)	1.014175005	-0.059246784 Hartree
8	BD(1)C1(H15) 1s(23.50%)p3.25(76.41%)d0.00(0.09%)	1.227032068	-0.099181206 Hartree
9	BD(1)H15(C1) 15s(100.00%)	0.769807510	0.106007415 Hartree
10	BD(1)C1(H16) 1s(23.50%)p3.25(76.41%)d0.00(0.09%)	1.227032068	-0.099181206 Hartree
11	BD(1)H16(C1) 16s(100.00%)	0.769807510	0.106007415 Hartree
12	BD(1)C1(H17) 1s(23.50%)p3.25(76.41%)d0.00(0.09%)	1.227032068	-0.099181206 Hartree
13	BD(1)H17(C1) 17s(100.00%)	0.769807510	0.106007415 Hartree
14	BD(1)C2(C3) 2s(25.00%)p3.00(74.95%)d0.00(0.05%)	1.014175005	-0.059246784 Hartree
15	BD(1)C3(C2) 3s(29.43%)p2.40(70.51%)d0.00(0.05%)	0.984487934	-0.048212118 Hartree
16	BD(1)C2(C7) 2s(25.00%)p3.00(74.95%)d0.00(0.05%)	1.014175005	-0.059246784 Hartree
17	BD(1)C7(C2) 7s(29.43%)p2.40(70.51%)d0.00(0.05%)	0.984487934	-0.048212118 Hartree
18	BD(1)C2(C11) 2s(25.00%)p3.00(74.95%)d0.00(0.05%)	1.014175005	-0.059246784 Hartree
19	BD(1)C11(C2) 11s(29.43%)p2.40(70.51%)d0.00(0.05%)	0.984487934	-0.048212118 Hartree
20	BD(1)C3(H4) 3s(23.50%)p3.25(76.41%)d0.00(0.09%)	1.227032068	-0.099181206 Hartree
21	BD(1)H4(C3) 4s(100.00%)	0.769807510	0.106007415 Hartree
22	BD(1)C3(H5) 3s(23.50%)p3.25(76.41%)d0.00(0.09%)	1.227032068	-0.099181206 Hartree
23	BD(1)H5(C3) 5s(100.00%)	0.769807510	0.106007415 Hartree
24	BD(1)C3(H6) 3s(23.50%)p3.25(76.41%)d0.00(0.09%)	1.227032068	-0.099181206 Hartree
25	BD(1)H6(C3) 6s(100.00%)	0.769807510	0.106007415 Hartree
26	BD(1)C7(H8) 7s(23.50%)p3.25(76.41%)d0.00(0.09%)	1.227032068	-0.099181206 Hartree
27	BD(1)H8(C7) 8s(100.00%)	0.769807510	0.106007415 Hartree
28	BD(1)C7(H9) 7s(23.50%)p3.25(76.41%)d0.00(0.09%)	1.227032068	-0.099181206 Hartree
29	BD(1)H9(C7) 9s(100.00%)	0.769807510	0.106007415 Hartree
30	BD(1)C7(H10) 7s(23.50%)p3.25(76.41%)d0.00(0.09%)	1.227032068	-0.099181206 Hartree
31	BD(1)H10(C7) 10s(100.00%)	0.769807510	0.106007415 Hartree
32	BD(1)C11(H12) 11s(23.50%)p3.25(76.41%)d0.00(0.09%)	1.227032068	-0.099181206 Hartree
33	BD(1)H12(C11) 12s(100.00%)	0.769807510	0.106007415 Hartree
34	BD(1)C11(H13) 11s(23.50%)p3.25(76.41%)d0.00(0.09%)	1.227032068	-0.099181206 Hartree
35	BD(1)H13(C11) 13s(100.00%)	0.769807510	0.106007415 Hartree
36	BD(1)C11(H14) 11s(23.50%)p3.25(76.41%)d0.00(0.09%)	1.227032068	-0.099181206 Hartree
37	BD(1)H14(C11) 14s(100.00%)	0.769807510	0.106007415 Hartree
38	RY(1)C1 s(0.00%)p1.00(89.36%)d0.12(10.64%)	0.002433900	0.923099313 Hartree
39	RY(2)C1 s(0.00%)p1.00(89.36%)d0.12(10.64%)	0.002433900	0.923099313 Hartree
40	RY(3)C1 s(67.88%)p0.45(30.68%)d0.02(1.45%)	0.000922136	1.196602715 Hartree
41	RY(4)C1 s(33.46%)p1.99(66.52%)d0.00(0.01%)	0.000050658	1.017505131 Hartree
42	RY(5)C1 s(0.00%)p1.00(2.15%)d45.41(97.85%)	0.000013118	1.855966345 Hartree
43	RY(6)C1 s(0.00%)p1.00(2.15%)d45.41(97.85%)	0.000013118	1.855966345 Hartree
44	RY(7)C1 s(1.34%)p0.26(0.35%)d73.29(98.31%)	0.000004821	2.172969061 Hartree
45	RY(8)C1 s(0.00%)p1.00(8.60%)d10.62(91.40%)	0.000001052	2.001037718 Hartree
46	RY(9)C1 s(0.00%)p1.00(8.60%)d10.62(91.40%)	0.000001052	2.001037718 Hartree
47	RY(10)C1 s(97.38%)p0.03(2.47%)d0.00(0.15%)	0.000000002	3.965089791 Hartree
48	RY(1)C2 s(0.00%)p1.00(94.26%)d0.06(5.74%)	0.002068987	0.938043621 Hartree
49	RY(2)C2 s(0.00%)p1.00(94.26%)d0.06(5.74%)	0.002068987	0.938043621 Hartree
50	RY(3)C2 s(0.00%)p1.00(94.26%)d0.06(5.74%)	0.002068987	0.938043621 Hartree
51	RY(4)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000386416	1.966956536 Hartree
52	RY(5)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000386416	1.966956536 Hartree
53	RY(6)C2 s(0.00%)p1.00(5.80%)d16.23(94.20%)	0.000321392	2.190157166 Hartree
54	RY(7)C2 s(0.00%)p1.00(5.80%)d16.23(94.20%)	0.000321392	2.190157166 Hartree
55	RY(8)C2 s(0.00%)p1.00(5.80%)d16.23(94.20%)	0.000321392	2.190157166 Hartree
56	RY(9)C2 s(100.00%)	0.000119842	3.625810750 Hartree
57	RY(10)C2 s(100.00%)	0.000000006	2.459485163 Hartree
58	RY(1)C3 s(0.00%)p1.00(89.36%)d0.12(10.64%)	0.002433900	0.923099313 Hartree
59	RY(2)C3 s(0.00%)p1.00(89.36%)d0.12(10.64%)	0.002433900	0.923099313 Hartree
60	RY(3)C3 s(67.88%)p0.45(30.68%)d0.02(1.45%)	0.000922136	1.196602715 Hartree
61	RY(4)C3 s(33.46%)p1.99(66.52%)d0.00(0.01%)	0.000050658	1.017505132 Hartree
62	RY(5)C3 s(0.00%)p1.00(2.15%)d45.41(97.85%)	0.000013118	1.855966345 Hartree
63	RY(6)C3 s(0.00%)p1.00(2.15%)d45.41(97.85%)	0.000013118	1.855966345 Hartree
64	RY(7)C3 s(1.34%)p0.26(0.35%)d73.29(98.31%)	0.000004821	2.172969061 Hartree
65	RY(8)C3 s(0.00%)p1.00(8.60%)d10.62(91.40%)	0.000001052	2.001037718 Hartree
66	RY(9)C3 s(0.00%)p1.00(8.60%)d10.62(91.40%)	0.000001052	2.001037719 Hartree
67	RY(10)C3 s(97.38%)p0.03(2.47%)d0.00(0.15%)	0.000000002	3.965089791 Hartree
68	RY(1)H4 s(100.00%)	0.000977435	0.683277252 Hartree
69	RY(1)H5 s(100.00%)	0.000977435	0.683277252 Hartree
70	RY(1)H6 s(100.00%)	0.000977435	0.683277252 Hartree
71	RY(1)C7 s(0.00%)p1.00(89.36%)d0.12(10.64%)	0.002433900	0.923099313 Hartree
72	RY(2)C7 s(0.00%)p1.00(89.36%)d0.12(10.64%)	0.002433900	0.923099313 Hartree
73	RY(3)C7 s(67.88%)p0.45(30.68%)d0.02(1.45%)	0.000922136	1.196602715 Hartree
74	RY(4)C7 s(33.46%)p1.99(66.52%)d0.00(0.01%)	0.000050658	1.017505131 Hartree
75	RY(5)C7 s(0.00%)p1.00(2.15%)d45.41(97.85%)	0.000013118	1.855966345 Hartree
76	RY(6)C7 s(0.00%)p1.00(2.15%)d45.41(97.85%)	0.000013118	1.855966345 Hartree
77	RY(7)C7 s(1.34%)p0.26(0.35%)d73.29(98.31%)	0.000004821	2.172969061 Hartree
78	RY(8)C7 s(0.00%)p1.00(8.60%)d10.62(91.40%)	0.000001052	2.001037718 Hartree
79	RY(9)C7 s(0.00%)p1.00(8.60%)d10.62(91.40%)	0.000001052	2.001037719 Hartree
80	RY(10)C7 s(97.38%)p0.03(2.47%)d0.00(0.15%)	0.000000002	3.965089791 Hartree
81	RY(1)H8 s(100.00%)	0.000977435	0.683277252 Hartree
82	RY(1)H9 s(100.00%)	0.000977435	0.683277252 Hartree
83	RY(1)H10 s(100.00%)	0.000977435	0.683277252 Hartree
84	RY(1)C11 s(0.00%)p1.00(89.36%)d0.12(10.64%)	0.002433900	0.923099313 Hartree
85	RY(2)C11 s(0.00%)p1.00(89.36%)d0.12(10.64%)	0.002433900	0.923099313 Hartree
86	RY(3)C11 s(67.88%)p0.45(30.68%)d0.02(1.45%)	0.000922136	1.196602715 Hartree
87	RY(4)C11 s(33.46%)p1.99(66.52%)d0.00(0.01%)	0.000050658	1.017505131 Hartree
88	RY(5)C11 s(0.00%)p1.00(2.15%)d45.41(97.85%)	0.000013118	1.855966345 Hartree
89	RY(6)C11 s(0.00%)p1.00(2.15%)d45.41(97.85%)	0.000013118	1.855966345 Hartree
90	RY(7)C11 s(1.34%)p0.26(0.35%)d73.29(98.31%)	0.000004821	2.172969061 Hartree
91	RY(8)C11 s(0.00%)p1.00(8.60%)d10.62(91.40%)	0.000001052	2.001037718 Hartree
92	RY(9)C11 s(0.00%)p1.00(8.60%)d10.62(91.40%)	0.000001052	2.001037719 Hartree
93	RY(10)C11 s(97.38%)p0.03(2.47%)d0.00(0.15%)	0.000000002	3.965089791 Hartree
94	RY(1)H12 s(100.00%)	0.000977435	0.683277252 Hartree
95	RY(1)H13 s(100.00%)	0.000977435	0.683277252 Hartree
96	RY(1)H14 s(100.00%)	0.000977435	0.683277252 Hartree
97	RY(1)H15 s(100.00%)	0.000977435	0.683277252 Hartree
98	RY(1)H16 s(100.00%)	0.000977435	0.683277252 Hartree
99	RY(1)H17 s(100.00%)	0.000977435	0.683277252 Hartree

Natural Bond Orbitals

Display Range		- / 99
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	2432	1.999997128	-10.167703474 Hartree
2	CR(1)C2	2433	1.999996725	-10.192449250 Hartree
3	CR(1)C3	2434	1.999997128	-10.167703474 Hartree
4	CR(1)C7	2435	1.999997128	-10.167703474 Hartree
5	CR(1)C11	2436	1.999997128	-10.167703474 Hartree
6	BD(1)C1-C2	2437, 2438	1.977190932	-0.492937150 Hartree
7	BD(1)C1-H15	2439, 2440	1.990454046	-0.453346680 Hartree
8	BD(1)C1-H16	2441, 2442	1.990454046	-0.453346680 Hartree
9	BD(1)C1-H17	2443, 2444	1.990454046	-0.453346680 Hartree
10	BD(1)C2-C3	2445, 2446	1.977190932	-0.492937150 Hartree
11	BD(1)C2-C7	2447, 2448	1.977190932	-0.492937150 Hartree
12	BD(1)C2-C11	2449, 2450	1.977190932	-0.492937150 Hartree
13	BD(1)C3-H4	2451, 2452	1.990454046	-0.453346680 Hartree
14	BD(1)C3-H5	2453, 2454	1.990454046	-0.453346680 Hartree
15	BD(1)C3-H6	2455, 2456	1.990454046	-0.453346680 Hartree
16	BD(1)C7-H8	2457, 2458	1.990454046	-0.453346680 Hartree
17	BD(1)C7-H9	2459, 2460	1.990454046	-0.453346680 Hartree
18	BD(1)C7-H10	2461, 2462	1.990454046	-0.453346680 Hartree
19	BD(1)C11-H12	2463, 2464	1.990454046	-0.453346680 Hartree
20	BD(1)C11-H13	2465, 2466	1.990454046	-0.453346680 Hartree
21	BD(1)C11-H14	2467, 2468	1.990454046	-0.453346680 Hartree
22	BD*(1)C1-C2		0.021472006	0.385478249 Hartree
23	BD*(1)C1-H15		0.006385532	0.460172888 Hartree
24	BD*(1)C1-H16		0.006385532	0.460172888 Hartree
25	BD*(1)C1-H17		0.006385532	0.460172888 Hartree
26	BD*(1)C2-C3		0.021472006	0.385478249 Hartree
27	BD*(1)C2-C7		0.021472006	0.385478249 Hartree
28	BD*(1)C2-C11		0.021472006	0.385478249 Hartree
29	BD*(1)C3-H4		0.006385532	0.460172888 Hartree
30	BD*(1)C3-H5		0.006385532	0.460172888 Hartree
31	BD*(1)C3-H6		0.006385532	0.460172888 Hartree
32	BD*(1)C7-H8		0.006385532	0.460172888 Hartree
33	BD*(1)C7-H9		0.006385532	0.460172888 Hartree
34	BD*(1)C7-H10		0.006385532	0.460172888 Hartree
35	BD*(1)C11-H12		0.006385532	0.460172888 Hartree
36	BD*(1)C11-H13		0.006385532	0.460172888 Hartree
37	BD*(1)C11-H14		0.006385532	0.460172888 Hartree
38	RY(1)C1	2469	0.002433900	0.923099313 Hartree
39	RY(2)C1	2470	0.002433900	0.923099313 Hartree
40	RY(3)C1	2471	0.000922136	1.196602715 Hartree
41	RY(4)C1	2472	0.000050658	1.017505131 Hartree
42	RY(5)C1	2473	0.000013118	1.855966345 Hartree
43	RY(6)C1	2474	0.000013118	1.855966345 Hartree
44	RY(7)C1	2475	0.000004821	2.172969061 Hartree
45	RY(8)C1	2476	0.000001052	2.001037718 Hartree
46	RY(9)C1	2477	0.000001052	2.001037718 Hartree
47	RY(10)C1	2478	0.000000002	3.965089791 Hartree
48	RY(1)C2	2479	0.002068987	0.938043621 Hartree
49	RY(2)C2	2480	0.002068987	0.938043621 Hartree
50	RY(3)C2	2481	0.002068987	0.938043621 Hartree
51	RY(4)C2	2482	0.000386416	1.966956536 Hartree
52	RY(5)C2	2483	0.000386416	1.966956536 Hartree
53	RY(6)C2	2484	0.000321392	2.190157166 Hartree
54	RY(7)C2	2485	0.000321392	2.190157166 Hartree
55	RY(8)C2	2486	0.000321392	2.190157166 Hartree
56	RY(9)C2	2487	0.000119842	3.625810750 Hartree
57	RY(10)C2	2488	0.000000006	2.459485163 Hartree
58	RY(1)C3	2489	0.002433900	0.923099313 Hartree
59	RY(2)C3	2490	0.002433900	0.923099313 Hartree
60	RY(3)C3	2491	0.000922136	1.196602715 Hartree
61	RY(4)C3	2492	0.000050658	1.017505132 Hartree
62	RY(5)C3	2493	0.000013118	1.855966345 Hartree
63	RY(6)C3	2494	0.000013118	1.855966345 Hartree
64	RY(7)C3	2495	0.000004821	2.172969061 Hartree
65	RY(8)C3	2496	0.000001052	2.001037718 Hartree
66	RY(9)C3	2497	0.000001052	2.001037719 Hartree
67	RY(10)C3	2498	0.000000002	3.965089791 Hartree
68	RY(1)H4	2499	0.000977435	0.683277252 Hartree
69	RY(1)H5	2500	0.000977435	0.683277252 Hartree
70	RY(1)H6	2501	0.000977435	0.683277252 Hartree
71	RY(1)C7	2502	0.002433900	0.923099313 Hartree
72	RY(2)C7	2503	0.002433900	0.923099313 Hartree
73	RY(3)C7	2504	0.000922136	1.196602715 Hartree
74	RY(4)C7	2505	0.000050658	1.017505131 Hartree
75	RY(5)C7	2506	0.000013118	1.855966345 Hartree
76	RY(6)C7	2507	0.000013118	1.855966345 Hartree
77	RY(7)C7	2508	0.000004821	2.172969061 Hartree
78	RY(8)C7	2509	0.000001052	2.001037718 Hartree
79	RY(9)C7	2510	0.000001052	2.001037719 Hartree
80	RY(10)C7	2511	0.000000002	3.965089791 Hartree
81	RY(1)H8	2512	0.000977435	0.683277252 Hartree
82	RY(1)H9	2513	0.000977435	0.683277252 Hartree
83	RY(1)H10	2514	0.000977435	0.683277252 Hartree
84	RY(1)C11	2515	0.002433900	0.923099313 Hartree
85	RY(2)C11	2516	0.002433900	0.923099313 Hartree
86	RY(3)C11	2517	0.000922136	1.196602715 Hartree
87	RY(4)C11	2518	0.000050658	1.017505131 Hartree
88	RY(5)C11	2519	0.000013118	1.855966345 Hartree
89	RY(6)C11	2520	0.000013118	1.855966345 Hartree
90	RY(7)C11	2521	0.000004821	2.172969061 Hartree
91	RY(8)C11	2522	0.000001052	2.001037718 Hartree
92	RY(9)C11	2523	0.000001052	2.001037719 Hartree
93	RY(10)C11	2524	0.000000002	3.965089791 Hartree
94	RY(1)H12	2525	0.000977435	0.683277252 Hartree
95	RY(1)H13	2526	0.000977435	0.683277252 Hartree
96	RY(1)H14	2527	0.000977435	0.683277252 Hartree
97	RY(1)H15	2528	0.000977435	0.683277252 Hartree
98	RY(1)H16	2529	0.000977435	0.683277252 Hartree
99	RY(1)H17	2530	0.000977435	0.683277252 Hartree

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