WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C6H12
Symmetry	D3D
Basis	6-31G(d)
RB3LYP Energy	-235.880462531 Hartree
Dipole Moment	0.0000 Debye
Server	batch (203306)
CPU time	5.1 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.254223
2	C	-0.254223
3	C	-0.254223
4	C	-0.254223
5	C	-0.254223
6	C	-0.254223
7	H	0.128149
8	H	0.126074
9	H	0.126074
10	H	0.128149
11	H	0.126074
12	H	0.128149
13	H	0.126074
14	H	0.128149
15	H	0.126074
16	H	0.128149
17	H	0.126074
18	H	0.128149

Molecular Orbitals

Display Range		- / 114
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1G	2	-10.17361 Hartree
2	EU	2	-10.17352 Hartree
3	EU	2	-10.17352 Hartree
4	EG	2	-10.17331 Hartree
5	EG	2	-10.17331 Hartree
6	A2U	2	-10.17320 Hartree
7	A1G	2	-0.81940 Hartree
8	EU	2	-0.73137 Hartree
9	EU	2	-0.73137 Hartree
10	EG	2	-0.59912 Hartree
11	EG	2	-0.59912 Hartree
12	A2U	2	-0.54295 Hartree
13	A1G	2	-0.47080 Hartree
14	A2U	2	-0.43495 Hartree
15	EG	2	-0.42796 Hartree
16	EG	2	-0.42796 Hartree
17	EU	2	-0.37059 Hartree
18	EU	2	-0.37059 Hartree
19	A1U	2	-0.36318 Hartree
20	EU	2	-0.33483 Hartree
21	EU	2	-0.33483 Hartree
22	A1G	2	-0.30981 Hartree
23	EG	2	-0.29195 Hartree
24	EG	2	-0.29195 Hartree
25	A1G	0	0.08775 Hartree
26	A2U	0	0.11314 Hartree
27	EU	0	0.13624 Hartree
28	EU	0	0.13624 Hartree
29	A2U	0	0.16523 Hartree
30	EG	0	0.17407 Hartree
31	EG	0	0.17407 Hartree
32	A1G	0	0.17451 Hartree
33	EG	0	0.18674 Hartree
34	EG	0	0.18674 Hartree
35	EU	0	0.18856 Hartree
36	EU	0	0.18856 Hartree
37	EG	0	0.24118 Hartree
38	EG	0	0.24118 Hartree
39	A2U	0	0.25481 Hartree
40	EU	0	0.27947 Hartree
41	EU	0	0.27947 Hartree
42	A2G	0	0.29342 Hartree
43	A1U	0	0.52129 Hartree
44	A2U	0	0.52270 Hartree
45	A1G	0	0.54553 Hartree
46	EG	0	0.54766 Hartree
47	EG	0	0.54766 Hartree
48	EU	0	0.58922 Hartree
49	EU	0	0.58922 Hartree
50	EG	0	0.64305 Hartree
51	EG	0	0.64305 Hartree
52	A2U	0	0.67290 Hartree
53	EU	0	0.72406 Hartree
54	EU	0	0.72406 Hartree
55	A1G	0	0.75037 Hartree
56	A2G	0	0.75562 Hartree
57	EG	0	0.83331 Hartree
58	EG	0	0.83331 Hartree
59	EU	0	0.86477 Hartree
60	EU	0	0.86477 Hartree
61	A1G	0	0.86613 Hartree
62	A2U	0	0.89162 Hartree
63	EG	0	0.90606 Hartree
64	EG	0	0.90606 Hartree
65	EU	0	0.92984 Hartree
66	EU	0	0.92984 Hartree
67	A2U	0	0.96638 Hartree
68	EG	0	0.97770 Hartree
69	EG	0	0.97770 Hartree
70	A1G	0	1.00619 Hartree
71	A1G	0	1.02054 Hartree
72	EU	0	1.16687 Hartree
73	EU	0	1.16687 Hartree
74	EU	0	1.37300 Hartree
75	EU	0	1.37300 Hartree
76	EU	0	1.40234 Hartree
77	EU	0	1.40234 Hartree
78	A2U	0	1.54858 Hartree
79	A2G	0	1.57855 Hartree
80	EG	0	1.69590 Hartree
81	EG	0	1.69590 Hartree
82	A1U	0	1.73297 Hartree
83	A1G	0	1.73685 Hartree
84	EG	0	1.88892 Hartree
85	EG	0	1.88892 Hartree
86	EG	0	1.90976 Hartree
87	EG	0	1.90976 Hartree
88	EU	0	1.98751 Hartree
89	EU	0	1.98751 Hartree
90	A2U	0	2.01734 Hartree
91	A1G	0	2.03033 Hartree
92	A1U	0	2.08718 Hartree
93	EU	0	2.14393 Hartree
94	EU	0	2.14393 Hartree
95	EG	0	2.27581 Hartree
96	EG	0	2.27581 Hartree
97	EG	0	2.36024 Hartree
98	EG	0	2.36024 Hartree
99	A2U	0	2.38849 Hartree
100	EU	0	2.39152 Hartree
101	EU	0	2.39152 Hartree
102	A1G	0	2.39760 Hartree
103	EG	0	2.60869 Hartree
104	EG	0	2.60869 Hartree
105	A2U	0	2.67312 Hartree
106	EU	0	2.70208 Hartree
107	EU	0	2.70208 Hartree
108	A2G	0	2.77943 Hartree
109	A1G	0	4.12699 Hartree
110	EU	0	4.25614 Hartree
111	EU	0	4.25614 Hartree
112	A2U	0	4.54881 Hartree
113	EG	0	4.55064 Hartree
114	EG	0	4.55064 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.45926
2	C	-0.45926
3	C	-0.45926
4	C	-0.45926
5	C	-0.45926
6	C	-0.45926
7	H	0.23624
8	H	0.22301
9	H	0.22301
10	H	0.23624
11	H	0.22301
12	H	0.23624
13	H	0.22301
14	H	0.23624
15	H	0.22301
16	H	0.23624
17	H	0.22301
18	H	0.23624

Natural Atomic Orbitals

Display Range		- / 114
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999330681	-10.037464530 Hartree
2	C1 Val(2S)	1.034241537	-0.223012022 Hartree
3	C1 Ryd(3S)	0.000639955	1.465842731 Hartree
4	C1 Ryd(4S)	0.000020033	4.284206462 Hartree
5	C1 Val(2p)	1.140089317	-0.062213783 Hartree
6	C1 Ryd(3p)	0.002881480	0.746695507 Hartree
7	C1 Val(2p)	1.068128887	-0.057011457 Hartree
8	C1 Ryd(3p)	0.001965632	0.673922081 Hartree
9	C1 Val(2p)	1.206111030	-0.066957567 Hartree
10	C1 Ryd(3p)	0.002284491	0.773074045 Hartree
11	C1 Ryd(3d)	0.000858066	2.158181801 Hartree
12	C1 Ryd(3d)	0.000384430	2.011228172 Hartree
13	C1 Ryd(3d)	0.000382525	2.000418796 Hartree
14	C1 Ryd(3d)	0.000664572	2.170922650 Hartree
15	C1 Ryd(3d)	0.001273942	2.234673782 Hartree
16	C2 Cor(1S)	1.999330681	-10.037464530 Hartree
17	C2 Val(2S)	1.034241537	-0.223012022 Hartree
18	C2 Ryd(3S)	0.000639955	1.465842731 Hartree
19	C2 Ryd(4S)	0.000020033	4.284206462 Hartree
20	C2 Val(2p)	1.140089317	-0.062213783 Hartree
21	C2 Ryd(3p)	0.002881480	0.746695507 Hartree
22	C2 Val(2p)	1.068128887	-0.057011457 Hartree
23	C2 Ryd(3p)	0.001965632	0.673922081 Hartree
24	C2 Val(2p)	1.206111030	-0.066957567 Hartree
25	C2 Ryd(3p)	0.002284491	0.773074045 Hartree
26	C2 Ryd(3d)	0.000858066	2.158181801 Hartree
27	C2 Ryd(3d)	0.000384430	2.011228172 Hartree
28	C2 Ryd(3d)	0.000382525	2.000418796 Hartree
29	C2 Ryd(3d)	0.000664572	2.170922650 Hartree
30	C2 Ryd(3d)	0.001273942	2.234673782 Hartree
31	C3 Cor(1S)	1.999330681	-10.037464530 Hartree
32	C3 Val(2S)	1.034241537	-0.223012022 Hartree
33	C3 Ryd(3S)	0.000639955	1.465842731 Hartree
34	C3 Ryd(4S)	0.000020033	4.284206462 Hartree
35	C3 Val(2p)	1.032148672	-0.054410294 Hartree
36	C3 Ryd(3p)	0.001507708	0.637535368 Hartree
37	C3 Val(2p)	1.176069532	-0.064814947 Hartree
38	C3 Ryd(3p)	0.003339404	0.783082221 Hartree
39	C3 Val(2p)	1.206111030	-0.066957567 Hartree
40	C3 Ryd(3p)	0.002284491	0.773074045 Hartree
41	C3 Ryd(3d)	0.000567825	2.177293074 Hartree
42	C3 Ryd(3d)	0.000381572	1.995014108 Hartree
43	C3 Ryd(3d)	0.000385383	2.016632859 Hartree
44	C3 Ryd(3d)	0.000954813	2.151811377 Hartree
45	C3 Ryd(3d)	0.001273942	2.234673782 Hartree
46	C4 Cor(1S)	1.999330681	-10.037464530 Hartree
47	C4 Val(2S)	1.034241537	-0.223012022 Hartree
48	C4 Ryd(3S)	0.000639955	1.465842731 Hartree
49	C4 Ryd(4S)	0.000020033	4.284206462 Hartree
50	C4 Val(2p)	1.140089317	-0.062213783 Hartree
51	C4 Ryd(3p)	0.002881480	0.746695507 Hartree
52	C4 Val(2p)	1.068128887	-0.057011457 Hartree
53	C4 Ryd(3p)	0.001965632	0.673922081 Hartree
54	C4 Val(2p)	1.206111030	-0.066957567 Hartree
55	C4 Ryd(3p)	0.002284491	0.773074045 Hartree
56	C4 Ryd(3d)	0.000858066	2.158181801 Hartree
57	C4 Ryd(3d)	0.000384430	2.011228172 Hartree
58	C4 Ryd(3d)	0.000382525	2.000418796 Hartree
59	C4 Ryd(3d)	0.000664572	2.170922650 Hartree
60	C4 Ryd(3d)	0.001273942	2.234673782 Hartree
61	C5 Cor(1S)	1.999330681	-10.037464530 Hartree
62	C5 Val(2S)	1.034241537	-0.223012022 Hartree
63	C5 Ryd(3S)	0.000639955	1.465842731 Hartree
64	C5 Ryd(4S)	0.000020033	4.284206462 Hartree
65	C5 Val(2p)	1.140089317	-0.062213783 Hartree
66	C5 Ryd(3p)	0.002881480	0.746695507 Hartree
67	C5 Val(2p)	1.068128887	-0.057011457 Hartree
68	C5 Ryd(3p)	0.001965632	0.673922081 Hartree
69	C5 Val(2p)	1.206111030	-0.066957567 Hartree
70	C5 Ryd(3p)	0.002284491	0.773074045 Hartree
71	C5 Ryd(3d)	0.000858066	2.158181801 Hartree
72	C5 Ryd(3d)	0.000384430	2.011228172 Hartree
73	C5 Ryd(3d)	0.000382525	2.000418796 Hartree
74	C5 Ryd(3d)	0.000664572	2.170922650 Hartree
75	C5 Ryd(3d)	0.001273942	2.234673782 Hartree
76	C6 Cor(1S)	1.999330681	-10.037464530 Hartree
77	C6 Val(2S)	1.034241537	-0.223012022 Hartree
78	C6 Ryd(3S)	0.000639955	1.465842731 Hartree
79	C6 Ryd(4S)	0.000020033	4.284206462 Hartree
80	C6 Val(2p)	1.032148672	-0.054410294 Hartree
81	C6 Ryd(3p)	0.001507708	0.637535368 Hartree
82	C6 Val(2p)	1.176069532	-0.064814947 Hartree
83	C6 Ryd(3p)	0.003339404	0.783082221 Hartree
84	C6 Val(2p)	1.206111030	-0.066957567 Hartree
85	C6 Ryd(3p)	0.002284491	0.773074045 Hartree
86	C6 Ryd(3d)	0.000567825	2.177293074 Hartree
87	C6 Ryd(3d)	0.000381572	1.995014108 Hartree
88	C6 Ryd(3d)	0.000385383	2.016632859 Hartree
89	C6 Ryd(3d)	0.000954813	2.151811377 Hartree
90	C6 Ryd(3d)	0.001273942	2.234673782 Hartree
91	H7 Val(1S)	0.762566569	0.103483613 Hartree
92	H7 Ryd(2S)	0.001189084	0.657158710 Hartree
93	H8 Val(1S)	0.775124694	0.092038922 Hartree
94	H8 Ryd(2S)	0.001863074	0.680095863 Hartree
95	H9 Val(1S)	0.775124694	0.092038922 Hartree
96	H9 Ryd(2S)	0.001863074	0.680095863 Hartree
97	H10 Val(1S)	0.762566569	0.103483613 Hartree
98	H10 Ryd(2S)	0.001189084	0.657158710 Hartree
99	H11 Val(1S)	0.775124694	0.092038922 Hartree
100	H11 Ryd(2S)	0.001863074	0.680095863 Hartree
101	H12 Val(1S)	0.762566569	0.103483613 Hartree
102	H12 Ryd(2S)	0.001189084	0.657158710 Hartree
103	H13 Val(1S)	0.775124694	0.092038922 Hartree
104	H13 Ryd(2S)	0.001863074	0.680095863 Hartree
105	H14 Val(1S)	0.762566569	0.103483613 Hartree
106	H14 Ryd(2S)	0.001189084	0.657158710 Hartree
107	H15 Val(1S)	0.775124694	0.092038922 Hartree
108	H15 Ryd(2S)	0.001863074	0.680095863 Hartree
109	H16 Val(1S)	0.762566569	0.103483613 Hartree
110	H16 Ryd(2S)	0.001189084	0.657158710 Hartree
111	H17 Val(1S)	0.775124694	0.092038922 Hartree
112	H17 Ryd(2S)	0.001863074	0.680095863 Hartree
113	H18 Val(1S)	0.762566569	0.103483613 Hartree
114	H18 Ryd(2S)	0.001189084	0.657158710 Hartree

Natural Hybrid Orbitals

Display Range		- / 114
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(26.91%)p2.71(73.05%)d0.00(0.04%)	1.000220318	-0.085663681 Hartree
2	BD(1)C2(C1) 2s(26.91%)p2.71(73.05%)d0.00(0.04%)	1.000220318	-0.085663681 Hartree
3	BD(1)C1(C6) 1s(26.91%)p2.71(73.05%)d0.00(0.04%)	1.000220318	-0.085663681 Hartree
4	BD(1)C6(C1) 6s(26.91%)p2.71(73.05%)d0.00(0.04%)	1.000220318	-0.085663681 Hartree
5	BD(1)C1(H17) 1s(22.57%)p3.43(77.36%)d0.00(0.07%)	1.222136780	-0.111916037 Hartree
6	BD(1)H17(C1) 17s(100.00%)	0.775117106	0.093852319 Hartree
7	BD(1)C1(H18) 1s(23.56%)p3.24(76.37%)d0.00(0.07%)	1.230608622	-0.110574751 Hartree
8	BD(1)H18(C1) 18s(100.00%)	0.762564967	0.104329691 Hartree
9	BD(1)C2(C3) 2s(26.91%)p2.71(73.05%)d0.00(0.04%)	1.000220318	-0.085663681 Hartree
10	BD(1)C3(C2) 3s(26.91%)p2.71(73.05%)d0.00(0.04%)	1.000220318	-0.085663681 Hartree
11	BD(1)C2(H15) 2s(22.57%)p3.43(77.36%)d0.00(0.07%)	1.222136780	-0.111916037 Hartree
12	BD(1)H15(C2) 15s(100.00%)	0.775117106	0.093852319 Hartree
13	BD(1)C2(H16) 2s(23.56%)p3.24(76.37%)d0.00(0.07%)	1.230608622	-0.110574751 Hartree
14	BD(1)H16(C2) 16s(100.00%)	0.762564967	0.104329691 Hartree
15	BD(1)C3(C4) 3s(26.91%)p2.71(73.05%)d0.00(0.04%)	1.000220318	-0.085663681 Hartree
16	BD(1)C4(C3) 4s(26.91%)p2.71(73.05%)d0.00(0.04%)	1.000220318	-0.085663681 Hartree
17	BD(1)C3(H13) 3s(22.57%)p3.43(77.36%)d0.00(0.07%)	1.222136780	-0.111916037 Hartree
18	BD(1)H13(C3) 13s(100.00%)	0.775117106	0.093852319 Hartree
19	BD(1)C3(H14) 3s(23.56%)p3.24(76.37%)d0.00(0.07%)	1.230608622	-0.110574751 Hartree
20	BD(1)H14(C3) 14s(100.00%)	0.762564967	0.104329691 Hartree
21	BD(1)C4(C5) 4s(26.91%)p2.71(73.05%)d0.00(0.04%)	1.000220318	-0.085663681 Hartree
22	BD(1)C5(C4) 5s(26.91%)p2.71(73.05%)d0.00(0.04%)	1.000220318	-0.085663681 Hartree
23	BD(1)C4(H11) 4s(22.57%)p3.43(77.36%)d0.00(0.07%)	1.222136780	-0.111916037 Hartree
24	BD(1)H11(C4) 11s(100.00%)	0.775117106	0.093852319 Hartree
25	BD(1)C4(H12) 4s(23.56%)p3.24(76.37%)d0.00(0.07%)	1.230608622	-0.110574751 Hartree
26	BD(1)H12(C4) 12s(100.00%)	0.762564967	0.104329691 Hartree
27	BD(1)C5(C6) 5s(26.91%)p2.71(73.05%)d0.00(0.04%)	1.000220318	-0.085663681 Hartree
28	BD(1)C6(C5) 6s(26.91%)p2.71(73.05%)d0.00(0.04%)	1.000220318	-0.085663681 Hartree
29	BD(1)C5(H9) 5s(22.57%)p3.43(77.36%)d0.00(0.07%)	1.222136780	-0.111916037 Hartree
30	BD(1)H9(C5) 9s(100.00%)	0.775117106	0.093852319 Hartree
31	BD(1)C5(H10) 5s(23.56%)p3.24(76.37%)d0.00(0.07%)	1.230608622	-0.110574751 Hartree
32	BD(1)H10(C5) 10s(100.00%)	0.762564967	0.104329691 Hartree
33	BD(1)C6(H7) 6s(23.56%)p3.24(76.37%)d0.00(0.07%)	1.230608622	-0.110574751 Hartree
34	BD(1)H7(C6) 7s(100.00%)	0.762564967	0.104329691 Hartree
35	BD(1)C6(H8) 6s(22.57%)p3.43(77.36%)d0.00(0.07%)	1.222136780	-0.111916037 Hartree
36	BD(1)H8(C6) 8s(100.00%)	0.775117106	0.093852319 Hartree
37	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999330778	-10.037295691 Hartree
38	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999330778	-10.037295691 Hartree
39	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999330778	-10.037295691 Hartree
40	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999330778	-10.037295691 Hartree
41	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999330778	-10.037295691 Hartree
42	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999330778	-10.037295691 Hartree
43	RY*(1)C1 s(3.16%)p27.87(88.12%)d2.76(8.72%)	0.003707688	1.131869874 Hartree
44	RY*(2)C1 s(1.63%)p42.31(69.11%)d17.91(29.25%)	0.001319695	1.102819426 Hartree
45	RY*(3)C1 s(0.00%)p1.00(92.69%)d0.08(7.31%)	0.000936610	0.756696314 Hartree
46	RY*(4)C1 s(88.28%)p0.05(4.52%)d0.08(7.20%)	0.000364394	1.575442606 Hartree
47	RY*(5)C1 s(0.00%)p1.00(1.28%)d77.02(98.72%)	0.000247945	1.876243569 Hartree
48	RY*(6)C1 s(0.00%)p1.00(6.09%)d15.43(93.91%)	0.000094885	2.167970463 Hartree
49	RY*(7)C1 s(15.15%)p1.54(23.32%)d4.06(61.53%)	0.000050398	2.089229592 Hartree
50	RY*(8)C1 s(71.44%)p0.06(4.32%)d0.34(24.24%)	0.000003506	3.589058601 Hartree
51	RY*(9)C1 s(19.11%)p0.51(9.70%)d3.73(71.20%)	0.000007053	2.126341896 Hartree
52	RY*(10)C1 s(1.27%)p0.81(1.03%)d77.08(97.70%)	0.000007590	2.087948166 Hartree
53	RY*(1)C2 s(3.16%)p27.87(88.12%)d2.76(8.72%)	0.003707688	1.131869874 Hartree
54	RY*(2)C2 s(1.63%)p42.31(69.11%)d17.91(29.25%)	0.001319695	1.102819426 Hartree
55	RY*(3)C2 s(0.00%)p1.00(92.69%)d0.08(7.31%)	0.000936610	0.756696314 Hartree
56	RY*(4)C2 s(88.28%)p0.05(4.52%)d0.08(7.20%)	0.000364394	1.575442606 Hartree
57	RY*(5)C2 s(0.00%)p1.00(1.28%)d77.02(98.72%)	0.000247945	1.876243569 Hartree
58	RY*(6)C2 s(0.00%)p1.00(6.09%)d15.43(93.91%)	0.000094885	2.167970463 Hartree
59	RY*(7)C2 s(15.15%)p1.54(23.32%)d4.06(61.53%)	0.000050398	2.089229592 Hartree
60	RY*(8)C2 s(71.44%)p0.06(4.32%)d0.34(24.24%)	0.000003506	3.589058601 Hartree
61	RY*(9)C2 s(19.11%)p0.51(9.70%)d3.73(71.20%)	0.000007053	2.126341896 Hartree
62	RY*(10)C2 s(1.27%)p0.81(1.03%)d77.08(97.70%)	0.000007590	2.087948166 Hartree
63	RY*(1)C3 s(3.16%)p27.87(88.12%)d2.76(8.72%)	0.003707688	1.131869874 Hartree
64	RY*(2)C3 s(1.63%)p42.31(69.11%)d17.91(29.25%)	0.001319695	1.102819426 Hartree
65	RY*(3)C3 s(0.00%)p1.00(92.69%)d0.08(7.31%)	0.000936610	0.756696314 Hartree
66	RY*(4)C3 s(88.28%)p0.05(4.52%)d0.08(7.20%)	0.000364394	1.575442606 Hartree
67	RY*(5)C3 s(0.00%)p1.00(1.28%)d77.02(98.72%)	0.000247945	1.876243569 Hartree
68	RY*(6)C3 s(0.00%)p1.00(6.09%)d15.43(93.91%)	0.000094885	2.167970463 Hartree
69	RY*(7)C3 s(15.15%)p1.54(23.32%)d4.06(61.53%)	0.000050398	2.089229592 Hartree
70	RY*(8)C3 s(3.42%)p0.82(2.80%)d27.43(93.78%)	0.000005169	2.136255162 Hartree
71	RY*(9)C3 s(79.37%)p0.06(5.02%)d0.20(15.62%)	0.000001747	3.563284261 Hartree
72	RY*(10)C3 s(9.03%)p0.80(7.22%)d9.27(83.75%)	0.000011233	2.103809240 Hartree
73	RY*(1)C4 s(3.16%)p27.87(88.12%)d2.76(8.72%)	0.003707688	1.131869874 Hartree
74	RY*(2)C4 s(1.63%)p42.31(69.11%)d17.91(29.25%)	0.001319695	1.102819426 Hartree
75	RY*(3)C4 s(0.00%)p1.00(92.69%)d0.08(7.31%)	0.000936610	0.756696314 Hartree
76	RY*(4)C4 s(88.28%)p0.05(4.52%)d0.08(7.20%)	0.000364394	1.575442606 Hartree
77	RY*(5)C4 s(0.00%)p1.00(1.28%)d77.02(98.72%)	0.000247945	1.876243569 Hartree
78	RY*(6)C4 s(0.00%)p1.00(6.09%)d15.43(93.91%)	0.000094885	2.167970463 Hartree
79	RY*(7)C4 s(15.15%)p1.54(23.32%)d4.06(61.53%)	0.000050398	2.089229592 Hartree
80	RY*(8)C4 s(71.44%)p0.06(4.32%)d0.34(24.24%)	0.000003506	3.589058601 Hartree
81	RY*(9)C4 s(19.11%)p0.51(9.70%)d3.73(71.20%)	0.000007053	2.126341896 Hartree
82	RY*(10)C4 s(1.27%)p0.81(1.03%)d77.08(97.70%)	0.000007590	2.087948166 Hartree
83	RY*(1)C5 s(3.16%)p27.87(88.12%)d2.76(8.72%)	0.003707688	1.131869874 Hartree
84	RY*(2)C5 s(1.63%)p42.31(69.11%)d17.91(29.25%)	0.001319695	1.102819426 Hartree
85	RY*(3)C5 s(0.00%)p1.00(92.69%)d0.08(7.31%)	0.000936610	0.756696314 Hartree
86	RY*(4)C5 s(88.28%)p0.05(4.52%)d0.08(7.20%)	0.000364394	1.575442606 Hartree
87	RY*(5)C5 s(0.00%)p1.00(1.28%)d77.02(98.72%)	0.000247945	1.876243569 Hartree
88	RY*(6)C5 s(0.00%)p1.00(6.09%)d15.43(93.91%)	0.000094885	2.167970463 Hartree
89	RY*(7)C5 s(15.15%)p1.54(23.32%)d4.06(61.53%)	0.000050398	2.089229591 Hartree
90	RY*(8)C5 s(71.44%)p0.06(4.32%)d0.34(24.24%)	0.000003506	3.589058601 Hartree
91	RY*(9)C5 s(19.11%)p0.51(9.70%)d3.73(71.20%)	0.000007053	2.126341896 Hartree
92	RY*(10)C5 s(1.27%)p0.81(1.03%)d77.08(97.70%)	0.000007590	2.087948166 Hartree
93	RY*(1)C6 s(3.16%)p27.87(88.12%)d2.76(8.72%)	0.003707688	1.131869874 Hartree
94	RY*(2)C6 s(1.63%)p42.31(69.11%)d17.91(29.25%)	0.001319695	1.102819426 Hartree
95	RY*(3)C6 s(0.00%)p1.00(92.69%)d0.08(7.31%)	0.000936610	0.756696314 Hartree
96	RY*(4)C6 s(88.28%)p0.05(4.52%)d0.08(7.20%)	0.000364394	1.575442606 Hartree
97	RY*(5)C6 s(0.00%)p1.00(1.28%)d77.02(98.72%)	0.000247945	1.876243569 Hartree
98	RY*(6)C6 s(0.00%)p1.00(6.09%)d15.43(93.91%)	0.000094885	2.167970463 Hartree
99	RY*(7)C6 s(15.15%)p1.54(23.32%)d4.06(61.53%)	0.000050398	2.089229592 Hartree
100	RY*(8)C6 s(3.42%)p0.82(2.80%)d27.43(93.78%)	0.000005169	2.136255162 Hartree
101	RY*(9)C6 s(79.37%)p0.06(5.02%)d0.20(15.62%)	0.000001747	3.563284261 Hartree
102	RY*(10)C6 s(9.03%)p0.80(7.22%)d9.27(83.75%)	0.000011233	2.103809240 Hartree
103	RY*(1)H7 s(100.00%)	0.001190686	0.656312632 Hartree
104	RY*(1)H8 s(100.00%)	0.001870661	0.678282467 Hartree
105	RY*(1)H9 s(100.00%)	0.001870661	0.678282467 Hartree
106	RY*(1)H10 s(100.00%)	0.001190686	0.656312632 Hartree
107	RY*(1)H11 s(100.00%)	0.001870661	0.678282467 Hartree
108	RY*(1)H12 s(100.00%)	0.001190686	0.656312632 Hartree
109	RY*(1)H13 s(100.00%)	0.001870661	0.678282467 Hartree
110	RY*(1)H14 s(100.00%)	0.001190686	0.656312632 Hartree
111	RY*(1)H15 s(100.00%)	0.001870661	0.678282467 Hartree
112	RY*(1)H16 s(100.00%)	0.001190686	0.656312632 Hartree
113	RY*(1)H17 s(100.00%)	0.001870661	0.678282467 Hartree
114	RY*(1)H18 s(100.00%)	0.001190686	0.656312632 Hartree

Natural Bond Orbitals

Display Range		- / 114
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	150, 151	1.985419376	-0.569506415 Hartree
2	BD(1)C1-C6	152, 153	1.985419374	-0.569506414 Hartree
3	BD(1)C1-H17	154, 155	1.981858888	-0.473375255 Hartree
4	BD(1)C1-H18	156, 157	1.982606660	-0.476031225 Hartree
5	BD(1)C2-C3	158, 159	1.985419376	-0.569506415 Hartree
6	BD(1)C2-H15	160, 161	1.981858888	-0.473375255 Hartree
7	BD(1)C2-H16	162, 163	1.982606660	-0.476031225 Hartree
8	BD(1)C3-C4	164, 165	1.985419376	-0.569506415 Hartree
9	BD(1)C3-H13	166, 167	1.981858888	-0.473375255 Hartree
10	BD(1)C3-H14	168, 169	1.982606660	-0.476031225 Hartree
11	BD(1)C4-C5	170, 171	1.985419375	-0.569506414 Hartree
12	BD(1)C4-H11	172, 173	1.981858888	-0.473375255 Hartree
13	BD(1)C4-H12	174, 175	1.982606660	-0.476031225 Hartree
14	BD(1)C5-C6	176, 177	1.985419374	-0.569506414 Hartree
15	BD(1)C5-H9	178, 179	1.981858888	-0.473375255 Hartree
16	BD(1)C5-H10	180, 181	1.982606660	-0.476031225 Hartree
17	BD(1)C6-H7	182, 183	1.982606660	-0.476031225 Hartree
18	BD(1)C6-H8	184, 185	1.981858888	-0.473375255 Hartree
19	CR(1)C1	186	1.999330778	-10.037295691 Hartree
20	CR(1)C2	187	1.999330778	-10.037295691 Hartree
21	CR(1)C3	188	1.999330778	-10.037295691 Hartree
22	CR(1)C4	189	1.999330778	-10.037295691 Hartree
23	CR(1)C5	190	1.999330778	-10.037295691 Hartree
24	CR(1)C6	191	1.999330778	-10.037295691 Hartree
25	RY*(1)C1	192	0.003707688	1.131869874 Hartree
26	RY*(2)C1	193	0.001319695	1.102819426 Hartree
27	RY*(3)C1	194	0.000936610	0.756696314 Hartree
28	RY*(4)C1	195	0.000364394	1.575442606 Hartree
29	RY*(5)C1	196	0.000247945	1.876243569 Hartree
30	RY*(6)C1	197	0.000094885	2.167970463 Hartree
31	RY*(7)C1	198	0.000050398	2.089229592 Hartree
32	RY*(8)C1	199	0.000003506	3.589058601 Hartree
33	RY*(9)C1	200	0.000007053	2.126341896 Hartree
34	RY*(10)C1	201	0.000007590	2.087948166 Hartree
35	RY*(1)C2	202	0.003707688	1.131869874 Hartree
36	RY*(2)C2	203	0.001319695	1.102819426 Hartree
37	RY*(3)C2	204	0.000936610	0.756696314 Hartree
38	RY*(4)C2	205	0.000364394	1.575442606 Hartree
39	RY*(5)C2	206	0.000247945	1.876243569 Hartree
40	RY*(6)C2	207	0.000094885	2.167970463 Hartree
41	RY*(7)C2	208	0.000050398	2.089229592 Hartree
42	RY*(8)C2	209	0.000003506	3.589058601 Hartree
43	RY*(9)C2	210	0.000007053	2.126341896 Hartree
44	RY*(10)C2	211	0.000007590	2.087948166 Hartree
45	RY*(1)C3	212	0.003707688	1.131869874 Hartree
46	RY*(2)C3	213	0.001319695	1.102819426 Hartree
47	RY*(3)C3	214	0.000936610	0.756696314 Hartree
48	RY*(4)C3	215	0.000364394	1.575442606 Hartree
49	RY*(5)C3	216	0.000247945	1.876243569 Hartree
50	RY*(6)C3	217	0.000094885	2.167970463 Hartree
51	RY*(7)C3	218	0.000050398	2.089229592 Hartree
52	RY*(8)C3	219	0.000005169	2.136255162 Hartree
53	RY*(9)C3	220	0.000001747	3.563284261 Hartree
54	RY*(10)C3	221	0.000011233	2.103809240 Hartree
55	RY*(1)C4	222	0.003707688	1.131869874 Hartree
56	RY*(2)C4	223	0.001319695	1.102819426 Hartree
57	RY*(3)C4	224	0.000936610	0.756696314 Hartree
58	RY*(4)C4	225	0.000364394	1.575442606 Hartree
59	RY*(5)C4	226	0.000247945	1.876243569 Hartree
60	RY*(6)C4	227	0.000094885	2.167970463 Hartree
61	RY*(7)C4	228	0.000050398	2.089229592 Hartree
62	RY*(8)C4	229	0.000003506	3.589058601 Hartree
63	RY*(9)C4	230	0.000007053	2.126341896 Hartree
64	RY*(10)C4	231	0.000007590	2.087948166 Hartree
65	RY*(1)C5	232	0.003707688	1.131869874 Hartree
66	RY*(2)C5	233	0.001319695	1.102819426 Hartree
67	RY*(3)C5	234	0.000936610	0.756696314 Hartree
68	RY*(4)C5	235	0.000364394	1.575442606 Hartree
69	RY*(5)C5	236	0.000247945	1.876243569 Hartree
70	RY*(6)C5	237	0.000094885	2.167970463 Hartree
71	RY*(7)C5	238	0.000050398	2.089229591 Hartree
72	RY*(8)C5	239	0.000003506	3.589058601 Hartree
73	RY*(9)C5	240	0.000007053	2.126341896 Hartree
74	RY*(10)C5	241	0.000007590	2.087948166 Hartree
75	RY*(1)C6	242	0.003707688	1.131869874 Hartree
76	RY*(2)C6	243	0.001319695	1.102819426 Hartree
77	RY*(3)C6	244	0.000936610	0.756696314 Hartree
78	RY*(4)C6	245	0.000364394	1.575442606 Hartree
79	RY*(5)C6	246	0.000247945	1.876243569 Hartree
80	RY*(6)C6	247	0.000094885	2.167970463 Hartree
81	RY*(7)C6	248	0.000050398	2.089229592 Hartree
82	RY*(8)C6	249	0.000005169	2.136255162 Hartree
83	RY*(9)C6	250	0.000001747	3.563284261 Hartree
84	RY*(10)C6	251	0.000011233	2.103809240 Hartree
85	RY*(1)H7	252	0.001190686	0.656312632 Hartree
86	RY*(1)H8	253	0.001870661	0.678282467 Hartree
87	RY*(1)H9	254	0.001870661	0.678282467 Hartree
88	RY*(1)H10	255	0.001190686	0.656312632 Hartree
89	RY*(1)H11	256	0.001870661	0.678282467 Hartree
90	RY*(1)H12	257	0.001190686	0.656312632 Hartree
91	RY*(1)H13	258	0.001870661	0.678282467 Hartree
92	RY*(1)H14	259	0.001190686	0.656312632 Hartree
93	RY*(1)H15	260	0.001870661	0.678282467 Hartree
94	RY*(1)H16	261	0.001190686	0.656312632 Hartree
95	RY*(1)H17	262	0.001870661	0.678282467 Hartree
96	RY*(1)H18	263	0.001190686	0.656312632 Hartree
97	BD*(1)C1-C2		0.015021259	0.398179053 Hartree
98	BD*(1)C1-C6		0.015021259	0.398179052 Hartree
99	BD*(1)C1-H17		0.015394998	0.455311537 Hartree
100	BD*(1)C1-H18		0.010566928	0.469786165 Hartree
101	BD*(1)C2-C3		0.015021259	0.398179053 Hartree
102	BD*(1)C2-H15		0.015394998	0.455311537 Hartree
103	BD*(1)C2-H16		0.010566928	0.469786165 Hartree
104	BD*(1)C3-C4		0.015021259	0.398179053 Hartree
105	BD*(1)C3-H13		0.015394998	0.455311537 Hartree
106	BD*(1)C3-H14		0.010566928	0.469786165 Hartree
107	BD*(1)C4-C5		0.015021259	0.398179052 Hartree
108	BD*(1)C4-H11		0.015394998	0.455311537 Hartree
109	BD*(1)C4-H12		0.010566928	0.469786165 Hartree
110	BD*(1)C5-C6		0.015021259	0.398179052 Hartree
111	BD*(1)C5-H9		0.015394998	0.455311537 Hartree
112	BD*(1)C5-H10		0.010566928	0.469786165 Hartree
113	BD*(1)C6-H7		0.010566928	0.469786165 Hartree
114	BD*(1)C6-H8		0.015394998	0.455311537 Hartree

Quote