WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C6H14
Symmetry	C2
Basis	6-31G(d)
RB3LYP Energy	-237.084095285 Hartree
Dipole Moment	0.0255 Debye
Server	batch (116423)
CPU time	12.8 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.441377
2	C	-0.247968
3	C	-0.247530
4	C	-0.247530
5	C	-0.247968
6	C	-0.441377
7	H	0.140701
8	H	0.141034
9	H	0.140650
10	H	0.128647
11	H	0.134920
12	H	0.125164
13	H	0.125759
14	H	0.125759
15	H	0.125164
16	H	0.134920
17	H	0.128647
18	H	0.140701
19	H	0.141034
20	H	0.140650

Molecular Orbitals

Display Range		- / 118
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-10.17549 Hartree
2	-	2	-10.17549 Hartree
3	-	2	-10.17400 Hartree
4	-	2	-10.17380 Hartree
5	-	2	-10.16992 Hartree
6	-	2	-10.16992 Hartree
7	-	2	-0.79891 Hartree
8	-	2	-0.75958 Hartree
9	-	2	-0.70325 Hartree
10	-	2	-0.63219 Hartree
11	-	2	-0.59198 Hartree
12	-	2	-0.55818 Hartree
13	-	2	-0.46179 Hartree
14	-	2	-0.45036 Hartree
15	-	2	-0.42958 Hartree
16	-	2	-0.40670 Hartree
17	-	2	-0.40457 Hartree
18	-	2	-0.38563 Hartree
19	-	2	-0.35956 Hartree
20	-	2	-0.35241 Hartree
21	-	2	-0.34225 Hartree
22	-	2	-0.32733 Hartree
23	-	2	-0.31671 Hartree
24	-	2	-0.30960 Hartree
25	-	2	-0.30578 Hartree
26	-	0	0.09331 Hartree
27	-	0	0.10605 Hartree
28	-	0	0.12280 Hartree
29	-	0	0.12727 Hartree
30	-	0	0.13830 Hartree
31	-	0	0.16360 Hartree
32	-	0	0.16574 Hartree
33	-	0	0.17926 Hartree
34	-	0	0.18184 Hartree
35	-	0	0.18280 Hartree
36	-	0	0.19623 Hartree
37	-	0	0.19974 Hartree
38	-	0	0.20253 Hartree
39	-	0	0.21603 Hartree
40	-	0	0.24499 Hartree
41	-	0	0.25509 Hartree
42	-	0	0.26711 Hartree
43	-	0	0.27508 Hartree
44	-	0	0.27744 Hartree
45	-	0	0.49545 Hartree
46	-	0	0.50220 Hartree
47	-	0	0.52206 Hartree
48	-	0	0.54782 Hartree
49	-	0	0.55456 Hartree
50	-	0	0.56156 Hartree
51	-	0	0.58659 Hartree
52	-	0	0.61220 Hartree
53	-	0	0.63283 Hartree
54	-	0	0.63816 Hartree
55	-	0	0.68866 Hartree
56	-	0	0.70821 Hartree
57	-	0	0.71184 Hartree
58	-	0	0.76295 Hartree
59	-	0	0.78874 Hartree
60	-	0	0.81508 Hartree
61	-	0	0.85824 Hartree
62	-	0	0.86813 Hartree
63	-	0	0.87742 Hartree
64	-	0	0.88664 Hartree
65	-	0	0.90293 Hartree
66	-	0	0.91256 Hartree
67	-	0	0.91897 Hartree
68	-	0	0.92297 Hartree
69	-	0	0.93747 Hartree
70	-	0	0.94796 Hartree
71	-	0	0.95829 Hartree
72	-	0	0.97021 Hartree
73	-	0	0.98705 Hartree
74	-	0	1.00009 Hartree
75	-	0	1.01849 Hartree
76	-	0	1.05267 Hartree
77	-	0	1.11869 Hartree
78	-	0	1.23247 Hartree
79	-	0	1.42043 Hartree
80	-	0	1.42412 Hartree
81	-	0	1.44381 Hartree
82	-	0	1.45363 Hartree
83	-	0	1.55823 Hartree
84	-	0	1.58378 Hartree
85	-	0	1.66601 Hartree
86	-	0	1.74486 Hartree
87	-	0	1.77041 Hartree
88	-	0	1.82502 Hartree
89	-	0	1.86962 Hartree
90	-	0	1.91568 Hartree
91	-	0	1.92196 Hartree
92	-	0	1.94325 Hartree
93	-	0	1.97667 Hartree
94	-	0	1.98766 Hartree
95	-	0	1.99929 Hartree
96	-	0	2.04097 Hartree
97	-	0	2.07889 Hartree
98	-	0	2.17154 Hartree
99	-	0	2.19002 Hartree
100	-	0	2.24416 Hartree
101	-	0	2.27453 Hartree
102	-	0	2.33089 Hartree
103	-	0	2.33371 Hartree
104	-	0	2.36709 Hartree
105	-	0	2.37582 Hartree
106	-	0	2.42471 Hartree
107	-	0	2.45606 Hartree
108	-	0	2.54623 Hartree
109	-	0	2.61503 Hartree
110	-	0	2.67869 Hartree
111	-	0	2.72657 Hartree
112	-	0	2.81697 Hartree
113	-	0	4.11259 Hartree
114	-	0	4.18871 Hartree
115	-	0	4.29174 Hartree
116	-	0	4.37204 Hartree
117	-	0	4.47209 Hartree
118	-	0	4.54973 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.67328
2	C	-0.45810
3	C	-0.45545
4	C	-0.45545
5	C	-0.45810
6	C	-0.67328
7	H	0.23147
8	H	0.22435
9	H	0.22407
10	H	0.22529
11	H	0.22687
12	H	0.22395
13	H	0.23082
14	H	0.23082
15	H	0.22395
16	H	0.22687
17	H	0.22529
18	H	0.23147
19	H	0.22435
20	H	0.22407

Natural Atomic Orbitals

Display Range		- / 118
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997211	-10.169896023 Hartree
2	C1 Val(2s)	1.106271078	-0.176146611 Hartree
3	C1 Ryd(3s)	0.000287583	1.283532926 Hartree
4	C1 Ryd(4s)	0.000027886	4.252573786 Hartree
5	C1 Val(2p)	1.231151694	-0.069728685 Hartree
6	C1 Ryd(3p)	0.001185537	0.662515693 Hartree
7	C1 Val(2p)	1.090079704	-0.044613715 Hartree
8	C1 Ryd(3p)	0.000799881	0.577584096 Hartree
9	C1 Val(2p)	1.237659434	-0.070962284 Hartree
10	C1 Ryd(3p)	0.001649359	0.694758801 Hartree
11	C1 Ryd(3d)	0.000465595	1.932582025 Hartree
12	C1 Ryd(3d)	0.000651455	1.967594275 Hartree
13	C1 Ryd(3d)	0.000980072	2.032564027 Hartree
14	C1 Ryd(3d)	0.001108325	2.216559632 Hartree
15	C1 Ryd(3d)	0.000963362	2.093169169 Hartree
16	C2 Cor(1s)	1.999997165	-10.175455251 Hartree
17	C2 Val(2s)	1.040880457	-0.152437840 Hartree
18	C2 Ryd(3s)	0.000780453	1.380443098 Hartree
19	C2 Ryd(4s)	0.000041957	4.330778721 Hartree
20	C2 Val(2p)	1.202113443	-0.062615222 Hartree
21	C2 Ryd(3p)	0.002060171	0.753162047 Hartree
22	C2 Val(2p)	1.054033386	-0.037915098 Hartree
23	C2 Ryd(3p)	0.001752737	0.726869943 Hartree
24	C2 Val(2p)	1.150991190	-0.051669290 Hartree
25	C2 Ryd(3p)	0.001357004	0.677100821 Hartree
26	C2 Ryd(3d)	0.000425022	1.974605027 Hartree
27	C2 Ryd(3d)	0.000522973	2.007388402 Hartree
28	C2 Ryd(3d)	0.000774451	2.088816659 Hartree
29	C2 Ryd(3d)	0.001256339	2.250801171 Hartree
30	C2 Ryd(3d)	0.001110923	2.157100105 Hartree
31	C3 Cor(1s)	1.999997205	-10.173881284 Hartree
32	C3 Val(2s)	1.037274705	-0.148610995 Hartree
33	C3 Ryd(3s)	0.000777892	1.431073328 Hartree
34	C3 Ryd(4s)	0.000040632	4.328101780 Hartree
35	C3 Val(2p)	1.201453244	-0.063012819 Hartree
36	C3 Ryd(3p)	0.002455976	0.793283452 Hartree
37	C3 Val(2p)	1.057139475	-0.034739190 Hartree
38	C3 Ryd(3p)	0.001929693	0.738868020 Hartree
39	C3 Val(2p)	1.148031973	-0.053327567 Hartree
40	C3 Ryd(3p)	0.002263031	0.741352670 Hartree
41	C3 Ryd(3d)	0.000406935	1.991768105 Hartree
42	C3 Ryd(3d)	0.000465402	2.006702955 Hartree
43	C3 Ryd(3d)	0.000847029	2.110476823 Hartree
44	C3 Ryd(3d)	0.001286692	2.255237880 Hartree
45	C3 Ryd(3d)	0.001076023	2.154191047 Hartree
46	C4 Cor(1s)	1.999997205	-10.173881284 Hartree
47	C4 Val(2s)	1.037274705	-0.148610995 Hartree
48	C4 Ryd(3s)	0.000777892	1.431073328 Hartree
49	C4 Ryd(4s)	0.000040632	4.328101780 Hartree
50	C4 Val(2p)	1.201453244	-0.063012819 Hartree
51	C4 Ryd(3p)	0.002455976	0.793283452 Hartree
52	C4 Val(2p)	1.057139475	-0.034739190 Hartree
53	C4 Ryd(3p)	0.001929693	0.738868020 Hartree
54	C4 Val(2p)	1.148031973	-0.053327567 Hartree
55	C4 Ryd(3p)	0.002263031	0.741352670 Hartree
56	C4 Ryd(3d)	0.000406935	1.991768105 Hartree
57	C4 Ryd(3d)	0.000465402	2.006702955 Hartree
58	C4 Ryd(3d)	0.000847029	2.110476823 Hartree
59	C4 Ryd(3d)	0.001286692	2.255237880 Hartree
60	C4 Ryd(3d)	0.001076023	2.154191047 Hartree
61	C5 Cor(1s)	1.999997165	-10.175455251 Hartree
62	C5 Val(2s)	1.040880457	-0.152437840 Hartree
63	C5 Ryd(3s)	0.000780453	1.380443097 Hartree
64	C5 Ryd(4s)	0.000041957	4.330778721 Hartree
65	C5 Val(2p)	1.202113443	-0.062615222 Hartree
66	C5 Ryd(3p)	0.002060171	0.753162047 Hartree
67	C5 Val(2p)	1.054033386	-0.037915098 Hartree
68	C5 Ryd(3p)	0.001752737	0.726869943 Hartree
69	C5 Val(2p)	1.150991190	-0.051669290 Hartree
70	C5 Ryd(3p)	0.001357004	0.677100821 Hartree
71	C5 Ryd(3d)	0.000425022	1.974605027 Hartree
72	C5 Ryd(3d)	0.000522973	2.007388402 Hartree
73	C5 Ryd(3d)	0.000774451	2.088816659 Hartree
74	C5 Ryd(3d)	0.001256339	2.250801171 Hartree
75	C5 Ryd(3d)	0.001110923	2.157100105 Hartree
76	C6 Cor(1s)	1.999997211	-10.169896023 Hartree
77	C6 Val(2s)	1.106271078	-0.176146611 Hartree
78	C6 Ryd(3s)	0.000287583	1.283532926 Hartree
79	C6 Ryd(4s)	0.000027886	4.252573786 Hartree
80	C6 Val(2p)	1.231151694	-0.069728685 Hartree
81	C6 Ryd(3p)	0.001185537	0.662515693 Hartree
82	C6 Val(2p)	1.090079704	-0.044613715 Hartree
83	C6 Ryd(3p)	0.000799881	0.577584096 Hartree
84	C6 Val(2p)	1.237659434	-0.070962284 Hartree
85	C6 Ryd(3p)	0.001649359	0.694758801 Hartree
86	C6 Ryd(3d)	0.000465595	1.932582025 Hartree
87	C6 Ryd(3d)	0.000651455	1.967594275 Hartree
88	C6 Ryd(3d)	0.000980072	2.032564027 Hartree
89	C6 Ryd(3d)	0.001108325	2.216559632 Hartree
90	C6 Ryd(3d)	0.000963362	2.093169169 Hartree
91	H7 Val(1s)	0.767726438	0.108424890 Hartree
92	H7 Ryd(2s)	0.000800004	0.660704163 Hartree
93	H8 Val(1s)	0.774579877	0.103846329 Hartree
94	H8 Ryd(2s)	0.001065949	0.674574245 Hartree
95	H9 Val(1s)	0.774849379	0.103715357 Hartree
96	H9 Ryd(2s)	0.001083185	0.675901120 Hartree
97	H10 Val(1s)	0.773031538	0.106094317 Hartree
98	H10 Ryd(2s)	0.001682603	0.683163669 Hartree
99	H11 Val(1s)	0.771713625	0.110009102 Hartree
100	H11 Ryd(2s)	0.001415751	0.718222937 Hartree
101	H12 Val(1s)	0.774276722	0.104200517 Hartree
102	H12 Ryd(2s)	0.001769434	0.693375197 Hartree
103	H13 Val(1s)	0.767628351	0.108151424 Hartree
104	H13 Ryd(2s)	0.001555388	0.684870755 Hartree
105	H14 Val(1s)	0.767628351	0.108151424 Hartree
106	H14 Ryd(2s)	0.001555388	0.684870755 Hartree
107	H15 Val(1s)	0.774276722	0.104200517 Hartree
108	H15 Ryd(2s)	0.001769434	0.693375197 Hartree
109	H16 Val(1s)	0.771713625	0.110009102 Hartree
110	H16 Ryd(2s)	0.001415751	0.718222937 Hartree
111	H17 Val(1s)	0.773031538	0.106094317 Hartree
112	H17 Ryd(2s)	0.001682603	0.683163669 Hartree
113	H18 Val(1s)	0.767726438	0.108424890 Hartree
114	H18 Ryd(2s)	0.000800004	0.660704163 Hartree
115	H19 Val(1s)	0.774579877	0.103846329 Hartree
116	H19 Ryd(2s)	0.001065949	0.674574245 Hartree
117	H20 Val(1s)	0.774849379	0.103715357 Hartree
118	H20 Ryd(2s)	0.001083185	0.675901120 Hartree

Natural Hybrid Orbitals

Display Range		- / 118
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997211	-10.169896023 Hartree
2	CR(1)C2 s(100.00%)	1.999997165	-10.175455251 Hartree
3	CR(1)C3 s(100.00%)	1.999997205	-10.173881284 Hartree
4	CR(1)C4 s(100.00%)	1.999997205	-10.173881284 Hartree
5	CR(1)C5 s(100.00%)	1.999997165	-10.175455251 Hartree
6	CR(1)C6 s(100.00%)	1.999997211	-10.169896023 Hartree
7	BD(1)C1(C2) 1s(28.86%)p2.46(71.09%)d0.00(0.05%)	0.992654703	-0.047774550 Hartree
8	BD(1)C2(C1) 2s(27.24%)p2.67(72.71%)d0.00(0.05%)	1.003688686	-0.050036311 Hartree
9	BD(1)C1(H18) 1s(23.91%)p3.18(76.01%)d0.00(0.09%)	1.227923203	-0.098260077 Hartree
10	BD(1)H18(C1) 18s(100.00%)	0.767726323	0.108650921 Hartree
11	BD(1)C1(H19) 1s(23.61%)p3.23(76.31%)d0.00(0.09%)	1.224610268	-0.099205264 Hartree
12	BD(1)H19(C1) 19s(100.00%)	0.774578563	0.104606773 Hartree
13	BD(1)C1(H20) 1s(23.62%)p3.23(76.29%)d0.00(0.09%)	1.224570712	-0.099362232 Hartree
14	BD(1)H20(C1) 20s(100.00%)	0.774847959	0.104504984 Hartree
15	BD(1)C2(C3) 2s(27.54%)p2.63(72.41%)d0.00(0.05%)	1.001065536	-0.046904897 Hartree
16	BD(1)C3(C2) 3s(27.52%)p2.63(72.43%)d0.00(0.05%)	1.000668813	-0.047251796 Hartree
17	BD(1)C2(H16) 2s(22.74%)p3.39(77.17%)d0.00(0.09%)	1.224080331	-0.094908549 Hartree
18	BD(1)H16(C2) 16s(100.00%)	0.771709608	0.111350009 Hartree
19	BD(1)C2(H17) 2s(22.51%)p3.44(77.40%)d0.00(0.09%)	1.223276877	-0.095740823 Hartree
20	BD(1)H17(C2) 17s(100.00%)	0.773025438	0.107736027 Hartree
21	BD(1)C3(C4) 3s(27.79%)p2.60(72.16%)d0.00(0.05%)	0.998295973	-0.044169779 Hartree
22	BD(1)C4(C3) 4s(27.79%)p2.60(72.16%)d0.00(0.05%)	0.998295973	-0.044169779 Hartree
23	BD(1)C3(H14) 3s(22.39%)p3.46(77.52%)d0.00(0.09%)	1.226316320	-0.095168611 Hartree
24	BD(1)H14(C3) 14s(100.00%)	0.767624513	0.109454438 Hartree
25	BD(1)C3(H15) 3s(22.31%)p3.48(77.60%)d0.00(0.09%)	1.222895461	-0.096410805 Hartree
26	BD(1)H15(C3) 15s(100.00%)	0.774269148	0.106019121 Hartree
27	BD(1)C4(C5) 4s(27.52%)p2.63(72.43%)d0.00(0.05%)	1.000668813	-0.047251796 Hartree
28	BD(1)C5(C4) 5s(27.54%)p2.63(72.41%)d0.00(0.05%)	1.001065536	-0.046904897 Hartree
29	BD(1)C4(H12) 4s(22.31%)p3.48(77.60%)d0.00(0.09%)	1.222895461	-0.096410805 Hartree
30	BD(1)H12(C4) 12s(100.00%)	0.774269148	0.106019121 Hartree
31	BD(1)C4(H13) 4s(22.39%)p3.46(77.52%)d0.00(0.09%)	1.226316320	-0.095168611 Hartree
32	BD(1)H13(C4) 13s(100.00%)	0.767624513	0.109454438 Hartree
33	BD(1)C5(C6) 5s(27.24%)p2.67(72.71%)d0.00(0.05%)	1.003688686	-0.050036311 Hartree
34	BD(1)C6(C5) 6s(28.86%)p2.46(71.09%)d0.00(0.05%)	0.992654703	-0.047774550 Hartree
35	BD(1)C5(H10) 5s(22.51%)p3.44(77.40%)d0.00(0.09%)	1.223276877	-0.095740823 Hartree
36	BD(1)H10(C5) 10s(100.00%)	0.773025438	0.107736027 Hartree
37	BD(1)C5(H11) 5s(22.74%)p3.39(77.17%)d0.00(0.09%)	1.224080331	-0.094908549 Hartree
38	BD(1)H11(C5) 11s(100.00%)	0.771709608	0.111350009 Hartree
39	BD(1)C6(H7) 6s(23.91%)p3.18(76.01%)d0.00(0.09%)	1.227923203	-0.098260077 Hartree
40	BD(1)H7(C6) 7s(100.00%)	0.767726323	0.108650921 Hartree
41	BD(1)C6(H8) 6s(23.61%)p3.23(76.31%)d0.00(0.09%)	1.224610268	-0.099205264 Hartree
42	BD(1)H8(C6) 8s(100.00%)	0.774578563	0.104606773 Hartree
43	BD(1)C6(H9) 6s(23.62%)p3.23(76.29%)d0.00(0.09%)	1.224570712	-0.099362232 Hartree
44	BD(1)H9(C6) 9s(100.00%)	0.774847959	0.104504984 Hartree
45	RY(1)C1 s(1.57%)p54.81(86.18%)d7.79(12.25%)	0.001978875	0.938980272 Hartree
46	RY(2)C1 s(0.01%)p1.00(79.58%)d0.26(20.41%)	0.001304322	0.992066303 Hartree
47	RY(3)C1 s(84.38%)p0.03(2.66%)d0.15(12.96%)	0.000150777	1.720902537 Hartree
48	RY(4)C1 s(8.37%)p10.79(90.31%)d0.16(1.32%)	0.000074099	0.706848880 Hartree
49	RY(5)C1 s(0.30%)p10.78(3.20%)d99.99(96.50%)	0.000007383	1.824660533 Hartree
50	RY(6)C1 s(13.34%)p0.86(11.42%)d5.64(75.24%)	0.000004731	1.784056165 Hartree
51	RY(7)C1 s(66.02%)p0.10(6.51%)d0.42(27.46%)	0.000001069	3.320434725 Hartree
52	RY(8)C1 s(9.43%)p0.03(0.32%)d9.57(90.25%)	0.000000077	2.184498752 Hartree
53	RY(9)C1 s(0.30%)p38.90(11.80%)d99.99(87.89%)	0.000000474	1.953490123 Hartree
54	RY(10)C1 s(16.29%)p0.51(8.32%)d4.63(75.39%)	0.000000271	2.270646968 Hartree
55	RY(1)C2 s(0.22%)p99.99(86.42%)d61.89(13.37%)	0.002690234	1.088494457 Hartree
56	RY(2)C2 s(11.77%)p6.80(80.07%)d0.69(8.16%)	0.002013278	0.950743387 Hartree
57	RY(3)C2 s(6.41%)p10.82(69.38%)d3.77(24.21%)	0.000852844	1.071418625 Hartree
58	RY(4)C2 s(0.02%)p2.22(0.03%)d99.99(99.95%)	0.000200392	1.878260622 Hartree
59	RY(5)C2 s(34.35%)p0.16(5.61%)d1.75(60.04%)	0.000150411	2.344110953 Hartree
60	RY(6)C2 s(0.35%)p27.57(9.64%)d99.99(90.01%)	0.000056036	2.081994587 Hartree
61	RY(7)C2 s(62.93%)p0.47(29.82%)d0.12(7.24%)	0.000019166	1.181546121 Hartree
62	RY(8)C2 s(66.51%)p0.09(6.04%)d0.41(27.45%)	0.000005683	3.453869533 Hartree
63	RY(9)C2 s(2.20%)p6.01(13.24%)d38.39(84.55%)	0.000000196	1.945615368 Hartree
64	RY(10)C2 s(15.21%)p0.00(0.05%)d5.57(84.74%)	0.000000835	2.333965470 Hartree
65	RY(1)C3 s(0.01%)p1.00(91.23%)d0.10(8.76%)	0.003605541	1.088503652 Hartree
66	RY(2)C3 s(11.60%)p6.67(77.35%)d0.95(11.05%)	0.002110654	0.992317886 Hartree
67	RY(3)C3 s(1.70%)p46.33(78.60%)d11.62(19.70%)	0.000990663	0.999288714 Hartree
68	RY(4)C3 s(50.72%)p0.10(4.96%)d0.87(44.32%)	0.000259694	1.758583568 Hartree
69	RY(5)C3 s(30.94%)p0.02(0.52%)d2.22(68.55%)	0.000176647	2.081688379 Hartree
70	RY(6)C3 s(4.46%)p5.52(24.62%)d15.91(70.92%)	0.000078164	1.766182035 Hartree
71	RY(7)C3 s(15.40%)p0.72(11.08%)d4.77(73.51%)	0.000039165	2.103776560 Hartree
72	RY(8)C3 s(33.63%)p0.08(2.73%)d1.89(63.64%)	0.000008981	2.552629530 Hartree
73	RY(9)C3 s(2.25%)p1.37(3.09%)d42.09(94.66%)	0.000001984	2.088229701 Hartree
74	RY(10)C3 s(49.29%)p0.12(6.11%)d0.90(44.60%)	0.000000646	3.103166456 Hartree
75	RY(1)C4 s(0.01%)p1.00(91.23%)d0.10(8.76%)	0.003605541	1.088503652 Hartree
76	RY(2)C4 s(11.60%)p6.67(77.35%)d0.95(11.05%)	0.002110654	0.992317886 Hartree
77	RY(3)C4 s(1.70%)p46.33(78.60%)d11.62(19.70%)	0.000990663	0.999288714 Hartree
78	RY(4)C4 s(50.72%)p0.10(4.96%)d0.87(44.32%)	0.000259694	1.758583568 Hartree
79	RY(5)C4 s(30.94%)p0.02(0.52%)d2.22(68.55%)	0.000176647	2.081688379 Hartree
80	RY(6)C4 s(4.46%)p5.52(24.62%)d15.91(70.92%)	0.000078164	1.766182035 Hartree
81	RY(7)C4 s(15.40%)p0.72(11.08%)d4.77(73.51%)	0.000039165	2.103776560 Hartree
82	RY(8)C4 s(33.63%)p0.08(2.73%)d1.89(63.64%)	0.000008981	2.552629529 Hartree
83	RY(9)C4 s(2.25%)p1.37(3.09%)d42.09(94.66%)	0.000001984	2.088229702 Hartree
84	RY(10)C4 s(49.29%)p0.12(6.11%)d0.90(44.60%)	0.000000646	3.103166456 Hartree
85	RY(1)C5 s(0.22%)p99.99(86.42%)d61.89(13.37%)	0.002690234	1.088494457 Hartree
86	RY(2)C5 s(11.77%)p6.80(80.07%)d0.69(8.16%)	0.002013278	0.950743387 Hartree
87	RY(3)C5 s(6.41%)p10.82(69.38%)d3.77(24.21%)	0.000852844	1.071418625 Hartree
88	RY(4)C5 s(0.02%)p2.22(0.03%)d99.99(99.95%)	0.000200392	1.878260622 Hartree
89	RY(5)C5 s(34.35%)p0.16(5.61%)d1.75(60.04%)	0.000150411	2.344110953 Hartree
90	RY(6)C5 s(0.35%)p27.57(9.64%)d99.99(90.01%)	0.000056036	2.081994587 Hartree
91	RY(7)C5 s(62.93%)p0.47(29.82%)d0.12(7.24%)	0.000019166	1.181546121 Hartree
92	RY(8)C5 s(66.51%)p0.09(6.04%)d0.41(27.45%)	0.000005683	3.453869536 Hartree
93	RY(9)C5 s(2.20%)p6.01(13.24%)d38.39(84.55%)	0.000000196	1.945615369 Hartree
94	RY(10)C5 s(15.21%)p0.00(0.05%)d5.57(84.74%)	0.000000835	2.333965467 Hartree
95	RY(1)C6 s(1.57%)p54.81(86.18%)d7.79(12.25%)	0.001978875	0.938980272 Hartree
96	RY(2)C6 s(0.01%)p1.00(79.58%)d0.26(20.41%)	0.001304322	0.992066303 Hartree
97	RY(3)C6 s(84.38%)p0.03(2.66%)d0.15(12.96%)	0.000150777	1.720902536 Hartree
98	RY(4)C6 s(8.37%)p10.79(90.31%)d0.16(1.32%)	0.000074099	0.706848880 Hartree
99	RY(5)C6 s(0.30%)p10.78(3.20%)d99.99(96.50%)	0.000007383	1.824660532 Hartree
100	RY(6)C6 s(13.34%)p0.86(11.42%)d5.64(75.24%)	0.000004731	1.784056166 Hartree
101	RY(7)C6 s(66.02%)p0.10(6.51%)d0.42(27.46%)	0.000001069	3.320434737 Hartree
102	RY(8)C6 s(9.43%)p0.03(0.32%)d9.57(90.25%)	0.000000077	2.184498748 Hartree
103	RY(9)C6 s(0.30%)p38.90(11.80%)d99.99(87.89%)	0.000000474	1.953490125 Hartree
104	RY(10)C6 s(16.29%)p0.51(8.32%)d4.63(75.39%)	0.000000271	2.270646959 Hartree
105	RY(1)H7 s(100.00%)	0.000800119	0.660478132 Hartree
106	RY(1)H8 s(100.00%)	0.001067263	0.673813801 Hartree
107	RY(1)H9 s(100.00%)	0.001084605	0.675111494 Hartree
108	RY(1)H10 s(100.00%)	0.001688703	0.681521960 Hartree
109	RY(1)H11 s(100.00%)	0.001419769	0.716882029 Hartree
110	RY(1)H12 s(100.00%)	0.001777008	0.691556594 Hartree
111	RY(1)H13 s(100.00%)	0.001559226	0.683567740 Hartree
112	RY(1)H14 s(100.00%)	0.001559226	0.683567740 Hartree
113	RY(1)H15 s(100.00%)	0.001777008	0.691556594 Hartree
114	RY(1)H16 s(100.00%)	0.001419769	0.716882029 Hartree
115	RY(1)H17 s(100.00%)	0.001688703	0.681521960 Hartree
116	RY(1)H18 s(100.00%)	0.000800119	0.660478132 Hartree
117	RY(1)H19 s(100.00%)	0.001067263	0.673813801 Hartree
118	RY(1)H20 s(100.00%)	0.001084605	0.675111494 Hartree

Natural Bond Orbitals

Display Range		- / 118
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	3432	1.999997211	-10.169896023 Hartree
2	CR(1)C2	3433	1.999997165	-10.175455251 Hartree
3	CR(1)C3	3434	1.999997205	-10.173881284 Hartree
4	CR(1)C4	3435	1.999997205	-10.173881284 Hartree
5	CR(1)C5	3436	1.999997165	-10.175455251 Hartree
6	CR(1)C6	3437	1.999997211	-10.169896023 Hartree
7	BD(1)C1-C2	3438, 3439	1.990278432	-0.500183966 Hartree
8	BD(1)C1-H18	3440, 3441	1.990699256	-0.454513632 Hartree
9	BD(1)C1-H19	3442, 3443	1.991206671	-0.453967794 Hartree
10	BD(1)C1-H20	3444, 3445	1.991280102	-0.453917317 Hartree
11	BD(1)C2-C3	3446, 3447	1.986085587	-0.495584441 Hartree
12	BD(1)C2-H16	3448, 3449	1.981499277	-0.447955538 Hartree
13	BD(1)C2-H17	3450, 3451	1.981703112	-0.446654550 Hartree
14	BD(1)C3-C4	3452, 3453	1.984644954	-0.495116446 Hartree
15	BD(1)C3-H14	3454, 3455	1.981507036	-0.445064075 Hartree
16	BD(1)C3-H15	3456, 3457	1.981722623	-0.445688023 Hartree
17	BD(1)C4-C5	3458, 3459	1.986085587	-0.495584441 Hartree
18	BD(1)C4-H12	3460, 3461	1.981722623	-0.445688023 Hartree
19	BD(1)C4-H13	3462, 3463	1.981507036	-0.445064075 Hartree
20	BD(1)C5-C6	3464, 3465	1.990278432	-0.500183966 Hartree
21	BD(1)C5-H10	3466, 3467	1.981703112	-0.446654550 Hartree
22	BD(1)C5-H11	3468, 3469	1.981499277	-0.447955538 Hartree
23	BD(1)C6-H7	3470, 3471	1.990699256	-0.454513632 Hartree
24	BD(1)C6-H8	3472, 3473	1.991206671	-0.453967794 Hartree
25	BD(1)C6-H9	3474, 3475	1.991280102	-0.453917317 Hartree
26	BD*(1)C1-C2		0.006064957	0.402373106 Hartree
27	BD*(1)C1-H18		0.004950270	0.464904475 Hartree
28	BD*(1)C1-H19		0.007982160	0.459369303 Hartree
29	BD*(1)C1-H20		0.008138570	0.459060069 Hartree
30	BD*(1)C2-C3		0.015648761	0.401427748 Hartree
31	BD*(1)C2-H16		0.014290662	0.464396998 Hartree
32	BD*(1)C2-H17		0.014599203	0.458649754 Hartree
33	BD*(1)C3-C4		0.011946992	0.406776887 Hartree
34	BD*(1)C3-H14		0.012433797	0.459349902 Hartree
35	BD*(1)C3-H15		0.015441986	0.455296339 Hartree
36	BD*(1)C4-C5		0.015648761	0.401427748 Hartree
37	BD*(1)C4-H12		0.015441986	0.455296339 Hartree
38	BD*(1)C4-H13		0.012433797	0.459349902 Hartree
39	BD*(1)C5-C6		0.006064957	0.402373106 Hartree
40	BD*(1)C5-H10		0.014599203	0.458649754 Hartree
41	BD*(1)C5-H11		0.014290662	0.464396998 Hartree
42	BD*(1)C6-H7		0.004950270	0.464904475 Hartree
43	BD*(1)C6-H8		0.007982160	0.459369303 Hartree
44	BD*(1)C6-H9		0.008138570	0.459060069 Hartree
45	RY(1)C1	3476	0.001978875	0.938980272 Hartree
46	RY(2)C1	3477	0.001304322	0.992066303 Hartree
47	RY(3)C1	3478	0.000150777	1.720902537 Hartree
48	RY(4)C1	3479	0.000074099	0.706848880 Hartree
49	RY(5)C1	3480	0.000007383	1.824660533 Hartree
50	RY(6)C1	3481	0.000004731	1.784056165 Hartree
51	RY(7)C1	3482	0.000001069	3.320434725 Hartree
52	RY(8)C1	3483	0.000000077	2.184498752 Hartree
53	RY(9)C1	3484	0.000000474	1.953490123 Hartree
54	RY(10)C1	3485	0.000000271	2.270646968 Hartree
55	RY(1)C2	3486	0.002690234	1.088494457 Hartree
56	RY(2)C2	3487	0.002013278	0.950743387 Hartree
57	RY(3)C2	3488	0.000852844	1.071418625 Hartree
58	RY(4)C2	3489	0.000200392	1.878260622 Hartree
59	RY(5)C2	3490	0.000150411	2.344110953 Hartree
60	RY(6)C2	3491	0.000056036	2.081994587 Hartree
61	RY(7)C2	3492	0.000019166	1.181546121 Hartree
62	RY(8)C2	3493	0.000005683	3.453869533 Hartree
63	RY(9)C2	3494	0.000000196	1.945615368 Hartree
64	RY(10)C2	3495	0.000000835	2.333965470 Hartree
65	RY(1)C3	3496	0.003605541	1.088503652 Hartree
66	RY(2)C3	3497	0.002110654	0.992317886 Hartree
67	RY(3)C3	3498	0.000990663	0.999288714 Hartree
68	RY(4)C3	3499	0.000259694	1.758583568 Hartree
69	RY(5)C3	3500	0.000176647	2.081688379 Hartree
70	RY(6)C3	3501	0.000078164	1.766182035 Hartree
71	RY(7)C3	3502	0.000039165	2.103776560 Hartree
72	RY(8)C3	3503	0.000008981	2.552629530 Hartree
73	RY(9)C3	3504	0.000001984	2.088229701 Hartree
74	RY(10)C3	3505	0.000000646	3.103166456 Hartree
75	RY(1)C4	3506	0.003605541	1.088503652 Hartree
76	RY(2)C4	3507	0.002110654	0.992317886 Hartree
77	RY(3)C4	3508	0.000990663	0.999288714 Hartree
78	RY(4)C4	3509	0.000259694	1.758583568 Hartree
79	RY(5)C4	3510	0.000176647	2.081688379 Hartree
80	RY(6)C4	3511	0.000078164	1.766182035 Hartree
81	RY(7)C4	3512	0.000039165	2.103776560 Hartree
82	RY(8)C4	3513	0.000008981	2.552629529 Hartree
83	RY(9)C4	3514	0.000001984	2.088229702 Hartree
84	RY(10)C4	3515	0.000000646	3.103166456 Hartree
85	RY(1)C5	3516	0.002690234	1.088494457 Hartree
86	RY(2)C5	3517	0.002013278	0.950743387 Hartree
87	RY(3)C5	3518	0.000852844	1.071418625 Hartree
88	RY(4)C5	3519	0.000200392	1.878260622 Hartree
89	RY(5)C5	3520	0.000150411	2.344110953 Hartree
90	RY(6)C5	3521	0.000056036	2.081994587 Hartree
91	RY(7)C5	3522	0.000019166	1.181546121 Hartree
92	RY(8)C5	3523	0.000005683	3.453869536 Hartree
93	RY(9)C5	3524	0.000000196	1.945615369 Hartree
94	RY(10)C5	3525	0.000000835	2.333965467 Hartree
95	RY(1)C6	3526	0.001978875	0.938980272 Hartree
96	RY(2)C6	3527	0.001304322	0.992066303 Hartree
97	RY(3)C6	3528	0.000150777	1.720902536 Hartree
98	RY(4)C6	3529	0.000074099	0.706848880 Hartree
99	RY(5)C6	3530	0.000007383	1.824660532 Hartree
100	RY(6)C6	3531	0.000004731	1.784056166 Hartree
101	RY(7)C6	3532	0.000001069	3.320434737 Hartree
102	RY(8)C6	3533	0.000000077	2.184498748 Hartree
103	RY(9)C6	3534	0.000000474	1.953490125 Hartree
104	RY(10)C6	3535	0.000000271	2.270646959 Hartree
105	RY(1)H7	3536	0.000800119	0.660478132 Hartree
106	RY(1)H8	3537	0.001067263	0.673813801 Hartree
107	RY(1)H9	3538	0.001084605	0.675111494 Hartree
108	RY(1)H10	3539	0.001688703	0.681521960 Hartree
109	RY(1)H11	3540	0.001419769	0.716882029 Hartree
110	RY(1)H12	3541	0.001777008	0.691556594 Hartree
111	RY(1)H13	3542	0.001559226	0.683567740 Hartree
112	RY(1)H14	3543	0.001559226	0.683567740 Hartree
113	RY(1)H15	3544	0.001777008	0.691556594 Hartree
114	RY(1)H16	3545	0.001419769	0.716882029 Hartree
115	RY(1)H17	3546	0.001688703	0.681521960 Hartree
116	RY(1)H18	3547	0.000800119	0.660478132 Hartree
117	RY(1)H19	3548	0.001067263	0.673813801 Hartree
118	RY(1)H20	3549	0.001084605	0.675111494 Hartree

Quote