WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C6H13(1+)
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-236.188525204 Hartree
Dipole Moment	1.9281 Debye
Server	batch (390442)
CPU time	28.7 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.467442
2	C	-0.205099
3	C	-0.480737
4	H	0.206011
5	H	0.236676
6	H	0.202347
7	C	0.310891
8	C	-0.543647
9	H	0.261251
10	H	0.231206
11	H	0.249135
12	C	-0.543560
13	H	0.233182
14	H	0.245895
15	H	0.260671
16	H	0.218305
17	H	0.192547
18	H	0.182716
19	H	0.209652

Molecular Orbitals

Display Range		- / 116
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-10.49368 Hartree
2	-	2	-10.40150 Hartree
3	-	2	-10.39001 Hartree
4	-	2	-10.38981 Hartree
5	-	2	-10.37426 Hartree
6	-	2	-10.34783 Hartree
7	-	2	-1.05792 Hartree
8	-	2	-0.95804 Hartree
9	-	2	-0.91568 Hartree
10	-	2	-0.86363 Hartree
11	-	2	-0.81964 Hartree
12	-	2	-0.72684 Hartree
13	-	2	-0.67832 Hartree
14	-	2	-0.65240 Hartree
15	-	2	-0.65089 Hartree
16	-	2	-0.60871 Hartree
17	-	2	-0.59582 Hartree
18	-	2	-0.59101 Hartree
19	-	2	-0.57869 Hartree
20	-	2	-0.57301 Hartree
21	-	2	-0.55850 Hartree
22	-	2	-0.53591 Hartree
23	-	2	-0.52593 Hartree
24	-	2	-0.52086 Hartree
25	-	0	-0.30056 Hartree
26	-	0	-0.09885 Hartree
27	-	0	-0.06030 Hartree
28	-	0	-0.05442 Hartree
29	-	0	-0.04388 Hartree
30	-	0	-0.03061 Hartree
31	-	0	-0.02486 Hartree
32	-	0	-0.02081 Hartree
33	-	0	-0.01198 Hartree
34	-	0	0.00040 Hartree
35	-	0	0.01660 Hartree
36	-	0	0.01934 Hartree
37	-	0	0.02315 Hartree
38	-	0	0.03778 Hartree
39	-	0	0.04274 Hartree
40	-	0	0.06197 Hartree
41	-	0	0.07545 Hartree
42	-	0	0.12342 Hartree
43	-	0	0.14554 Hartree
44	-	0	0.29996 Hartree
45	-	0	0.30782 Hartree
46	-	0	0.31155 Hartree
47	-	0	0.33310 Hartree
48	-	0	0.34897 Hartree
49	-	0	0.36268 Hartree
50	-	0	0.41681 Hartree
51	-	0	0.44172 Hartree
52	-	0	0.46283 Hartree
53	-	0	0.48294 Hartree
54	-	0	0.50849 Hartree
55	-	0	0.52902 Hartree
56	-	0	0.54213 Hartree
57	-	0	0.55962 Hartree
58	-	0	0.57729 Hartree
59	-	0	0.60469 Hartree
60	-	0	0.65513 Hartree
61	-	0	0.66951 Hartree
62	-	0	0.67465 Hartree
63	-	0	0.68352 Hartree
64	-	0	0.70306 Hartree
65	-	0	0.71352 Hartree
66	-	0	0.72905 Hartree
67	-	0	0.73865 Hartree
68	-	0	0.74680 Hartree
69	-	0	0.75484 Hartree
70	-	0	0.77115 Hartree
71	-	0	0.77872 Hartree
72	-	0	0.79564 Hartree
73	-	0	0.82584 Hartree
74	-	0	0.85321 Hartree
75	-	0	0.90724 Hartree
76	-	0	1.01638 Hartree
77	-	0	1.08037 Hartree
78	-	0	1.15880 Hartree
79	-	0	1.17595 Hartree
80	-	0	1.21261 Hartree
81	-	0	1.36606 Hartree
82	-	0	1.40148 Hartree
83	-	0	1.46759 Hartree
84	-	0	1.52125 Hartree
85	-	0	1.54288 Hartree
86	-	0	1.61306 Hartree
87	-	0	1.64224 Hartree
88	-	0	1.67724 Hartree
89	-	0	1.70439 Hartree
90	-	0	1.75642 Hartree
91	-	0	1.78939 Hartree
92	-	0	1.82562 Hartree
93	-	0	1.86279 Hartree
94	-	0	1.89084 Hartree
95	-	0	1.94706 Hartree
96	-	0	1.96338 Hartree
97	-	0	1.98935 Hartree
98	-	0	2.06451 Hartree
99	-	0	2.07530 Hartree
100	-	0	2.08781 Hartree
101	-	0	2.10913 Hartree
102	-	0	2.14422 Hartree
103	-	0	2.18636 Hartree
104	-	0	2.21790 Hartree
105	-	0	2.28839 Hartree
106	-	0	2.29574 Hartree
107	-	0	2.39004 Hartree
108	-	0	2.48772 Hartree
109	-	0	2.60967 Hartree
110	-	0	2.64992 Hartree
111	-	0	3.90615 Hartree
112	-	0	4.01633 Hartree
113	-	0	4.05417 Hartree
114	-	0	4.12230 Hartree
115	-	0	4.25386 Hartree
116	-	0	4.37279 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.69604
2	C	-0.33585
3	C	-0.65145
4	H	0.26251
5	H	0.29248
6	H	0.25697
7	C	0.47055
8	C	-0.76797
9	H	0.33085
10	H	0.28528
11	H	0.30910
12	C	-0.77254
13	H	0.28960
14	H	0.30529
15	H	0.32942
16	H	0.30251
17	H	0.26170
18	H	0.25049
19	H	0.27710

Natural Atomic Orbitals

Display Range		- / 116
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994262	-10.347794907 Hartree
2	C1 Val(2s)	1.108746658	-0.353721823 Hartree
3	C1 Ryd(3s)	0.000420527	1.131770832 Hartree
4	C1 Ryd(4s)	0.000026250	4.079752849 Hartree
5	C1 Val(2p)	1.162782790	-0.239814638 Hartree
6	C1 Ryd(3p)	0.002368159	0.505603076 Hartree
7	C1 Val(2p)	1.150901619	-0.234901137 Hartree
8	C1 Ryd(3p)	0.001980547	0.472731554 Hartree
9	C1 Val(2p)	1.262346692	-0.252304128 Hartree
10	C1 Ryd(3p)	0.002374228	0.531326705 Hartree
11	C1 Ryd(3d)	0.001045267	2.030970165 Hartree
12	C1 Ryd(3d)	0.000335055	1.722614271 Hartree
13	C1 Ryd(3d)	0.001361001	2.001914836 Hartree
14	C1 Ryd(3d)	0.000417107	1.768462126 Hartree
15	C1 Ryd(3d)	0.000942731	1.903676670 Hartree
16	C2 Cor(1s)	1.999993587	-10.401453123 Hartree
17	C2 Val(2s)	0.996706419	-0.349197927 Hartree
18	C2 Ryd(3s)	0.000859762	1.341649341 Hartree
19	C2 Ryd(4s)	0.000052256	4.184165851 Hartree
20	C2 Val(2p)	1.044484032	-0.255085904 Hartree
21	C2 Ryd(3p)	0.002204255	0.513626997 Hartree
22	C2 Val(2p)	1.123294046	-0.272423620 Hartree
23	C2 Ryd(3p)	0.003345524	0.636813906 Hartree
24	C2 Val(2p)	1.157831073	-0.285004784 Hartree
25	C2 Ryd(3p)	0.002726513	0.636261229 Hartree
26	C2 Ryd(3d)	0.000679415	2.028656560 Hartree
27	C2 Ryd(3d)	0.000477897	1.777990372 Hartree
28	C2 Ryd(3d)	0.001358198	1.996218417 Hartree
29	C2 Ryd(3d)	0.000905225	1.940634024 Hartree
30	C2 Ryd(3d)	0.000927090	1.903075974 Hartree
31	C3 Cor(1s)	1.999994092	-10.374223529 Hartree
32	C3 Val(2s)	1.136021126	-0.389774614 Hartree
33	C3 Ryd(3s)	0.000501580	1.201502486 Hartree
34	C3 Ryd(4s)	0.000011403	3.971274412 Hartree
35	C3 Val(2p)	1.254178430	-0.275682640 Hartree
36	C3 Ryd(3p)	0.001877660	0.542499069 Hartree
37	C3 Val(2p)	1.147887287	-0.260961068 Hartree
38	C3 Ryd(3p)	0.001980227	0.504788540 Hartree
39	C3 Val(2p)	1.103465599	-0.252421601 Hartree
40	C3 Ryd(3p)	0.001197141	0.436156307 Hartree
41	C3 Ryd(3d)	0.001302720	1.930162965 Hartree
42	C3 Ryd(3d)	0.000313548	1.675156723 Hartree
43	C3 Ryd(3d)	0.001114025	1.964063938 Hartree
44	C3 Ryd(3d)	0.000590119	1.775424899 Hartree
45	C3 Ryd(3d)	0.001011951	1.908450544 Hartree
46	H4 Val(1s)	0.736945613	-0.054500707 Hartree
47	H4 Ryd(2s)	0.000540662	0.509631310 Hartree
48	H5 Val(1s)	0.707001081	-0.041987168 Hartree
49	H5 Ryd(2s)	0.000519862	0.500796422 Hartree
50	H6 Val(1s)	0.742320370	-0.059447140 Hartree
51	H6 Ryd(2s)	0.000709439	0.510808426 Hartree
52	C7 Cor(1s)	1.999995915	-10.493638507 Hartree
53	C7 Val(2s)	0.966722865	-0.373459522 Hartree
54	C7 Ryd(3s)	0.001109836	1.050590797 Hartree
55	C7 Ryd(4s)	0.000018323	3.978983149 Hartree
56	C7 Val(2p)	1.052726576	-0.253044099 Hartree
57	C7 Ryd(3p)	0.002138078	0.658680201 Hartree
58	C7 Val(2p)	0.883173106	-0.273321947 Hartree
59	C7 Ryd(3p)	0.002550064	0.669223236 Hartree
60	C7 Val(2p)	0.615628339	-0.310694715 Hartree
61	C7 Ryd(3p)	0.001245518	0.540192203 Hartree
62	C7 Ryd(3d)	0.001028001	2.020288463 Hartree
63	C7 Ryd(3d)	0.000846033	1.792530211 Hartree
64	C7 Ryd(3d)	0.000739093	1.907855941 Hartree
65	C7 Ryd(3d)	0.000971141	2.023358047 Hartree
66	C7 Ryd(3d)	0.000560886	1.794941854 Hartree
67	C8 Cor(1s)	1.999994326	-10.389780171 Hartree
68	C8 Val(2s)	1.121687477	-0.402050810 Hartree
69	C8 Ryd(3s)	0.000426127	1.097065332 Hartree
70	C8 Ryd(4s)	0.000025845	4.039519441 Hartree
71	C8 Val(2p)	1.160219567	-0.283983423 Hartree
72	C8 Ryd(3p)	0.002511374	0.400039475 Hartree
73	C8 Val(2p)	1.222246579	-0.291935924 Hartree
74	C8 Ryd(3p)	0.002620424	0.450281552 Hartree
75	C8 Val(2p)	1.252670769	-0.304600243 Hartree
76	C8 Ryd(3p)	0.001242867	0.459689946 Hartree
77	C8 Ryd(3d)	0.001017307	1.922949313 Hartree
78	C8 Ryd(3d)	0.001002287	1.938858221 Hartree
79	C8 Ryd(3d)	0.001239532	1.861005889 Hartree
80	C8 Ryd(3d)	0.000561379	1.821888752 Hartree
81	C8 Ryd(3d)	0.000502710	1.715238759 Hartree
82	H9 Val(1s)	0.668783886	-0.093009934 Hartree
83	H9 Ryd(2s)	0.000366702	0.489825947 Hartree
84	H10 Val(1s)	0.714206934	-0.066080654 Hartree
85	H10 Ryd(2s)	0.000514313	0.501151574 Hartree
86	H11 Val(1s)	0.690368956	-0.076647962 Hartree
87	H11 Ryd(2s)	0.000530788	0.490376729 Hartree
88	C12 Cor(1s)	1.999994212	-10.389974590 Hartree
89	C12 Val(2s)	1.119689556	-0.401109373 Hartree
90	C12 Ryd(3s)	0.000470355	1.097636670 Hartree
91	C12 Ryd(4s)	0.000028042	4.059215525 Hartree
92	C12 Val(2p)	1.296710710	-0.300446170 Hartree
93	C12 Ryd(3p)	0.003920124	0.559506538 Hartree
94	C12 Val(2p)	1.122929103	-0.283435949 Hartree
95	C12 Ryd(3p)	0.001576690	0.363778993 Hartree
96	C12 Val(2p)	1.222097073	-0.299170894 Hartree
97	C12 Ryd(3p)	0.000803989	0.437492282 Hartree
98	C12 Ryd(3d)	0.000236023	1.720341436 Hartree
99	C12 Ryd(3d)	0.001304576	1.915955215 Hartree
100	C12 Ryd(3d)	0.001137321	1.984897514 Hartree
101	C12 Ryd(3d)	0.001199446	1.986298385 Hartree
102	C12 Ryd(3d)	0.000439407	1.652687424 Hartree
103	H13 Val(1s)	0.709834208	-0.063293260 Hartree
104	H13 Ryd(2s)	0.000565983	0.484927726 Hartree
105	H14 Val(1s)	0.694274347	-0.078671309 Hartree
106	H14 Ryd(2s)	0.000436353	0.527866558 Hartree
107	H15 Val(1s)	0.670205413	-0.095068940 Hartree
108	H15 Ryd(2s)	0.000369659	0.511482141 Hartree
109	H16 Val(1s)	0.695846827	-0.058543527 Hartree
110	H16 Ryd(2s)	0.001642715	0.488463404 Hartree
111	H17 Val(1s)	0.737775009	-0.046165907 Hartree
112	H17 Ryd(2s)	0.000529394	0.513459054 Hartree
113	H18 Val(1s)	0.748839507	-0.054429935 Hartree
114	H18 Ryd(2s)	0.000675480	0.550534433 Hartree
115	H19 Val(1s)	0.722394551	-0.033682969 Hartree
116	H19 Ryd(2s)	0.000507885	0.518122981 Hartree

Natural Hybrid Orbitals

Display Range		- / 116
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994262	-10.347794907 Hartree
2	CR(1)C2 s(100.00%)	1.999993587	-10.401453123 Hartree
3	CR(1)C3 s(100.00%)	1.999994092	-10.374223529 Hartree
4	CR(1)C7 s(100.00%)	1.999995915	-10.493638507 Hartree
5	CR(1)C8 s(100.00%)	1.999994326	-10.389780171 Hartree
6	CR(1)C12 s(100.00%)	1.999994212	-10.389974590 Hartree
7	BD(1)C1(C2) 1s(27.13%)p2.68(72.81%)d0.00(0.06%)	0.926502584	-0.222138399 Hartree
8	BD(1)C2(C1) 2s(28.66%)p2.49(71.30%)d0.00(0.04%)	1.061132094	-0.275302481 Hartree
9	BD(1)C1(H17) 1s(24.34%)p3.10(75.57%)d0.00(0.08%)	1.252425405	-0.280144666 Hartree
10	BD(1)H17(C1) 17s(100.00%)	0.737774975	-0.046039363 Hartree
11	BD(1)C1(H18) 1s(24.27%)p3.12(75.64%)d0.00(0.09%)	1.245959691	-0.281154952 Hartree
12	BD(1)H18(C1) 18s(100.00%)	0.748839301	-0.054121916 Hartree
13	BD(1)C1(H19) 1s(24.21%)p3.13(75.71%)d0.00(0.08%)	1.265866152	-0.278856747 Hartree
14	BD(1)H19(C1) 19s(100.00%)	0.722394518	-0.033556003 Hartree
15	BD(1)C2(C3) 2s(21.66%)p3.61(78.28%)d0.00(0.06%)	1.011552730	-0.289554024 Hartree
16	BD(1)C3(C2) 3s(24.76%)p3.04(75.17%)d0.00(0.07%)	0.867585105	-0.263260131 Hartree
17	BD(1)C2(C7) 2s(26.84%)p2.72(73.08%)d0.00(0.08%)	0.979578787	-0.259083204 Hartree
18	BD(1)C7(C2) 7s(34.57%)p1.89(65.37%)d0.00(0.06%)	1.031113649	-0.284174507 Hartree
19	BD(1)C2(H16) 2s(22.81%)p3.38(77.10%)d0.00(0.08%)	1.275450918	-0.322020337 Hartree
20	BD(1)H16(C2) 16s(100.00%)	0.695835454	-0.056160058 Hartree
21	BD(1)C3(H4) 3s(26.01%)p2.84(73.90%)d0.00(0.09%)	1.259290275	-0.300394718 Hartree
22	BD(1)H4(C3) 4s(100.00%)	0.736945562	-0.054345981 Hartree
23	BD(1)C3(H5) 3s(23.54%)p3.24(76.38%)d0.00(0.08%)	1.263802813	-0.296996024 Hartree
24	BD(1)H5(C3) 5s(100.00%)	0.707000496	-0.041448954 Hartree
25	BD(1)C3(H6) 3s(25.60%)p2.90(74.31%)d0.00(0.09%)	1.256730321	-0.301879616 Hartree
26	BD(1)H6(C3) 6s(100.00%)	0.742319637	-0.058862898 Hartree
27	BD(1)C7(C8) 7s(32.82%)p2.05(67.13%)d0.00(0.06%)	1.032185556	-0.296619558 Hartree
28	BD(1)C8(C7) 8s(28.43%)p2.51(71.49%)d0.00(0.08%)	0.968501408	-0.264604366 Hartree
29	BD(1)C7(C12) 7s(32.53%)p2.07(67.41%)d0.00(0.06%)	1.030477872	-0.297441762 Hartree
30	BD(1)C12(C7) 12s(28.29%)p2.53(71.63%)d0.00(0.09%)	0.973056896	-0.266185700 Hartree
31	BD(1)C8(H9) 8s(21.69%)p3.61(78.22%)d0.00(0.09%)	1.248705592	-0.337045506 Hartree
32	BD(1)H9(C8) 9s(100.00%)	0.668783881	-0.092962029 Hartree
33	BD(1)C8(H10) 8s(26.00%)p2.84(73.92%)d0.00(0.08%)	1.278073513	-0.327305690 Hartree
34	BD(1)H10(C8) 10s(100.00%)	0.714206327	-0.065538986 Hartree
35	BD(1)C8(H11) 8s(23.87%)p3.19(76.05%)d0.00(0.08%)	1.268416394	-0.332666600 Hartree
36	BD(1)H11(C8) 11s(100.00%)	0.690368458	-0.076149943 Hartree
37	BD(1)C12(H13) 12s(26.03%)p2.84(73.89%)d0.00(0.08%)	1.281958609	-0.327371144 Hartree
38	BD(1)H13(C12) 13s(100.00%)	0.709833591	-0.062745686 Hartree
39	BD(1)C12(H14) 12s(24.03%)p3.16(75.89%)d0.00(0.08%)	1.266099639	-0.331988096 Hartree
40	BD(1)H14(C12) 14s(100.00%)	0.694273987	-0.078248047 Hartree
41	BD(1)C12(H15) 12s(21.64%)p3.62(78.27%)d0.00(0.09%)	1.247354156	-0.337940937 Hartree
42	BD(1)H15(C12) 15s(100.00%)	0.670205383	-0.094945710 Hartree
43	RY(1)C1 s(1.76%)p51.67(91.00%)d4.11(7.24%)	0.427021386	-0.322214322 Hartree
44	RY(2)C1 s(2.33%)p39.61(92.43%)d2.25(5.24%)	0.002563091	0.695244787 Hartree
45	RY(3)C1 s(42.16%)p1.28(54.10%)d0.09(3.74%)	0.002193872	0.677244638 Hartree
46	RY(4)C1 s(38.77%)p1.02(39.50%)d0.56(21.73%)	0.000382695	0.823193793 Hartree
47	RY(5)C1 s(5.75%)p1.15(6.60%)d15.24(87.65%)	0.000123416	1.329627777 Hartree
48	RY(6)C1 s(0.94%)p1.53(1.44%)d99.99(97.62%)	0.000021902	1.641958000 Hartree
49	RY(7)C1 s(6.03%)p0.27(1.61%)d15.33(92.37%)	0.000006019	1.814425696 Hartree
50	RY(8)C1 s(11.40%)p0.23(2.65%)d7.54(85.96%)	0.000002469	2.032982160 Hartree
51	RY(9)C1 s(9.31%)p0.88(8.20%)d8.86(82.49%)	0.000000929	1.920878944 Hartree
52	RY(10)C1 s(81.59%)p0.03(2.75%)d0.19(15.66%)	0.000000302	1.917028262 Hartree
53	RY(1)C2 s(1.37%)p67.83(93.24%)d3.92(5.39%)	0.000000104	3.277792069 Hartree
54	RY(2)C2 s(5.49%)p12.70(69.66%)d4.53(24.85%)	0.005032811	0.920512298 Hartree
55	RY(3)C2 s(18.97%)p1.56(29.64%)d2.71(51.39%)	0.000992014	0.933008767 Hartree
56	RY(4)C2 s(23.54%)p2.51(59.17%)d0.73(17.29%)	0.000731914	1.451576677 Hartree
57	RY(5)C2 s(1.96%)p1.04(2.03%)d49.04(96.01%)	0.000514537	0.977306936 Hartree
58	RY(6)C2 s(2.54%)p10.41(26.43%)d27.99(71.04%)	0.000375284	1.792815481 Hartree
59	RY(7)C2 s(29.90%)p0.04(1.08%)d2.31(69.02%)	0.000216372	1.425307630 Hartree
60	RY(8)C2 s(27.67%)p0.40(11.18%)d2.21(61.15%)	0.000146596	2.101139806 Hartree
61	RY(9)C2 s(4.25%)p1.61(6.84%)d20.93(88.91%)	0.000094563	2.262201576 Hartree
62	RY(10)C2 s(84.33%)p0.01(0.98%)d0.17(14.69%)	0.000028110	1.840897352 Hartree
63	RY(1)C3 s(0.85%)p99.99(88.70%)d12.23(10.44%)	0.000004973	3.238573959 Hartree
64	RY(2)C3 s(11.49%)p6.52(74.93%)d1.18(13.58%)	0.001993200	0.727902882 Hartree
65	RY(3)C3 s(66.71%)p0.27(18.18%)d0.23(15.11%)	0.001500827	0.817353670 Hartree
66	RY(4)C3 s(10.37%)p7.63(79.18%)d1.01(10.45%)	0.000414974	1.242141377 Hartree
67	RY(5)C3 s(10.44%)p1.86(19.36%)d6.73(70.20%)	0.000099917	0.690906492 Hartree
68	RY(6)C3 s(3.91%)p0.65(2.55%)d23.94(93.54%)	0.000017790	1.460144566 Hartree
69	RY(7)C3 s(0.70%)p1.36(0.95%)d99.99(98.35%)	0.000006880	1.916190169 Hartree
70	RY(8)C3 s(0.59%)p6.81(4.04%)d99.99(95.36%)	0.000005705	1.834373524 Hartree
71	RY(9)C3 s(94.15%)p0.01(0.92%)d0.05(4.94%)	0.000002910	1.687914789 Hartree
72	RY(10)C3 s(0.88%)p13.00(11.42%)d99.80(87.70%)	0.000000770	3.766508083 Hartree
73	RY(1)H4 s(100.00%)	0.000001328	1.749734897 Hartree
74	RY(1)H5 s(100.00%)	0.000540713	0.509476584 Hartree
75	RY(1)H6 s(100.00%)	0.000520447	0.500258207 Hartree
76	RY(1)C7 s(0.27%)p99.99(95.16%)d16.85(4.57%)	0.000710172	0.510224184 Hartree
77	RY(2)C7 s(0.09%)p99.99(89.81%)d99.99(10.10%)	0.003305246	0.821526555 Hartree
78	RY(3)C7 s(69.58%)p0.08(5.58%)d0.36(24.84%)	0.001903864	0.840300971 Hartree
79	RY(4)C7 s(19.73%)p0.17(3.44%)d3.89(76.83%)	0.001166554	1.252929959 Hartree
80	RY(5)C7 s(0.29%)p0.89(0.26%)d99.99(99.44%)	0.000718090	1.601750213 Hartree
81	RY(6)C7 s(7.36%)p0.81(5.96%)d11.77(86.68%)	0.000601477	1.666024554 Hartree
82	RY(7)C7 s(0.69%)p12.31(8.53%)d99.99(90.78%)	0.000487045	1.894175748 Hartree
83	RY(8)C7 s(9.80%)p7.43(72.82%)d1.77(17.38%)	0.000405852	1.950177381 Hartree
84	RY(9)C7 s(57.79%)p0.00(0.26%)d0.73(41.95%)	0.000054627	1.043271874 Hartree
85	RY(10)C7 s(34.46%)p0.53(18.29%)d1.37(47.26%)	0.000011385	2.895457658 Hartree
86	RY(1)C8 s(0.00%)p1.00(95.51%)d0.05(4.49%)	0.000005258	2.460959056 Hartree
87	RY(2)C8 s(14.64%)p4.65(68.02%)d1.18(17.34%)	0.003602383	0.594782686 Hartree
88	RY(3)C8 s(19.63%)p3.16(62.02%)d0.93(18.35%)	0.000357260	0.768954140 Hartree
89	RY(4)C8 s(44.09%)p0.55(24.43%)d0.71(31.48%)	0.000185013	0.840194041 Hartree
90	RY(5)C8 s(2.26%)p9.18(20.72%)d34.10(77.02%)	0.000072393	1.851859080 Hartree
91	RY(6)C8 s(9.99%)p0.74(7.41%)d8.27(82.60%)	0.000030536	1.575274883 Hartree
92	RY(7)C8 s(31.01%)p0.23(7.07%)d2.00(61.92%)	0.000019096	1.800342155 Hartree
93	RY(8)C8 s(17.25%)p0.38(6.58%)d4.41(76.17%)	0.000006378	1.646781322 Hartree
94	RY(9)C8 s(58.66%)p0.09(5.52%)d0.61(35.82%)	0.000003081	1.847293840 Hartree
95	RY(10)C8 s(2.47%)p1.24(3.05%)d38.29(94.48%)	0.000000733	2.978988059 Hartree
96	RY(1)H9 s(100.00%)	0.000000465	1.781118237 Hartree
97	RY(1)H10 s(100.00%)	0.000366707	0.489778042 Hartree
98	RY(1)H11 s(100.00%)	0.000514921	0.500609906 Hartree
99	RY(1)C12 s(0.10%)p99.99(94.75%)d49.98(5.15%)	0.000531286	0.489878710 Hartree
100	RY(2)C12 s(33.18%)p1.90(62.88%)d0.12(3.94%)	0.003273889	0.652952422 Hartree
101	RY(3)C12 s(0.07%)p99.99(70.05%)d99.99(29.88%)	0.000447283	0.729904087 Hartree
102	RY(4)C12 s(49.25%)p0.61(30.14%)d0.42(20.62%)	0.000225219	0.869795255 Hartree
103	RY(5)C12 s(0.64%)p31.27(19.94%)d99.99(79.42%)	0.000075533	1.631064635 Hartree
104	RY(6)C12 s(2.87%)p2.91(8.33%)d30.99(88.80%)	0.000029209	1.505044907 Hartree
105	RY(7)C12 s(1.17%)p4.79(5.61%)d79.62(93.22%)	0.000009541	1.632813328 Hartree
106	RY(8)C12 s(48.29%)p0.14(6.82%)d0.93(44.89%)	0.000004837	1.889066169 Hartree
107	RY(9)C12 s(6.82%)p0.02(0.14%)d13.65(93.04%)	0.000004410	1.960498394 Hartree
108	RY(10)C12 s(57.65%)p0.03(1.66%)d0.71(40.70%)	0.000002637	1.772987069 Hartree
109	RY(1)H13 s(100.00%)	0.000000556	3.113007210 Hartree
110	RY(1)H14 s(100.00%)	0.000566599	0.484380152 Hartree
111	RY(1)H15 s(100.00%)	0.000436713	0.527443296 Hartree
112	RY(1)H16 s(100.00%)	0.000369689	0.511358912 Hartree
113	RY(1)H17 s(100.00%)	0.001654088	0.486079935 Hartree
114	RY(1)H18 s(100.00%)	0.000529428	0.513332510 Hartree
115	RY(1)H19 s(100.00%)	0.000675686	0.550226414 Hartree
116		0.000507919	0.517996015 Hartree

Natural Bond Orbitals

Display Range		- / 116
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999994262	-10.347794907 Hartree
2	CR(1)C2	2	1.999993587	-10.401453123 Hartree
3	CR(1)C3	3	1.999994092	-10.374223529 Hartree
4	CR(1)C7	4	1.999995915	-10.493638507 Hartree
5	CR(1)C8	5	1.999994326	-10.389780171 Hartree
6	CR(1)C12	6	1.999994212	-10.389974590 Hartree
7	BD(1)C1-C2	7, 8	1.975116026	-0.701779847 Hartree
8	BD(1)C1-H17	9, 10	1.985696418	-0.628761738 Hartree
9	BD(1)C1-H18	11, 12	1.988855041	-0.631846891 Hartree
10	BD(1)C1-H19	13, 14	1.984535934	-0.623677835 Hartree
11	BD(1)C2-C3	15, 16	1.866749385	-0.671992473 Hartree
12	BD(1)C2-C7	17, 18	1.980619339	-0.789694085 Hartree
13	BD(1)C2-H16	19, 20	1.953080583	-0.654839157 Hartree
14	BD(1)C3-H4	21, 22	1.992206970	-0.652506941 Hartree
15	BD(1)C3-H5	23, 24	1.965722338	-0.638962955 Hartree
16	BD(1)C3-H6	25, 26	1.993101024	-0.651361229 Hartree
17	BD(1)C7-C8	27, 28	1.987229615	-0.791163306 Hartree
18	BD(1)C7-C12	29, 30	1.987141628	-0.791551889 Hartree
19	BD(1)C8-H9	31, 32	1.913630329	-0.664273807 Hartree
20	BD(1)C8-H10	33, 34	1.986383014	-0.670691353 Hartree
21	BD(1)C8-H11	35, 36	1.953094020	-0.667874794 Hartree
22	BD(1)C12-H13	37, 38	1.986202149	-0.670522395 Hartree
23	BD(1)C12-H14	39, 40	1.954462983	-0.669819489 Hartree
24	BD(1)C12-H15	41, 42	1.912994605	-0.664439316 Hartree
25	LV(1)C7	41, 42	0.427021386	-0.322214322 Hartree
26	BD*(1)C1-C2		0.012518652	0.204338967 Hartree
27	BD*(1)C1-H17		0.004503962	0.302577709 Hartree
28	BD*(1)C1-H18		0.005943951	0.296570022 Hartree
29	BD*(1)C1-H19		0.003724737	0.311265084 Hartree
30	BD*(1)C2-C3		0.012388450	0.119178318 Hartree
31	BD*(1)C2-C7		0.030073098	0.246436375 Hartree
32	BD*(1)C2-H16		0.018205789	0.276658762 Hartree
33	BD*(1)C3-H4		0.004028868	0.297766242 Hartree
34	BD*(1)C3-H5		0.005080971	0.300517977 Hartree
35	BD*(1)C3-H6		0.005948934	0.290618715 Hartree
36	BD*(1)C7-C8		0.013457349	0.229939382 Hartree
37	BD*(1)C7-C12		0.016393141	0.227924427 Hartree
38	BD*(1)C8-H9		0.003859144	0.234266272 Hartree
39	BD*(1)C8-H10		0.005896826	0.277846677 Hartree
40	BD*(1)C8-H11		0.005690833	0.259058251 Hartree
41	BD*(1)C12-H13		0.005590051	0.280405566 Hartree
42	BD*(1)C12-H14		0.005910643	0.259583345 Hartree
43	BD*(1)C12-H15		0.004564934	0.231552669 Hartree
44	RY(1)C1	43	0.002563091	0.695244787 Hartree
45	RY(2)C1	44	0.002193872	0.677244638 Hartree
46	RY(3)C1	45	0.000382695	0.823193793 Hartree
47	RY(4)C1	46	0.000123416	1.329627777 Hartree
48	RY(5)C1	47	0.000021902	1.641958000 Hartree
49	RY(6)C1	48	0.000006019	1.814425696 Hartree
50	RY(7)C1	49	0.000002469	2.032982160 Hartree
51	RY(8)C1	50	0.000000929	1.920878944 Hartree
52	RY(9)C1	51	0.000000302	1.917028262 Hartree
53	RY(10)C1	52	0.000000104	3.277792069 Hartree
54	RY(1)C2	53	0.005032811	0.920512298 Hartree
55	RY(2)C2	54	0.000992014	0.933008767 Hartree
56	RY(3)C2	55	0.000731914	1.451576677 Hartree
57	RY(4)C2	56	0.000514537	0.977306936 Hartree
58	RY(5)C2	57	0.000375284	1.792815481 Hartree
59	RY(6)C2	58	0.000216372	1.425307630 Hartree
60	RY(7)C2	59	0.000146596	2.101139806 Hartree
61	RY(8)C2	60	0.000094563	2.262201576 Hartree
62	RY(9)C2	61	0.000028110	1.840897352 Hartree
63	RY(10)C2	62	0.000004973	3.238573959 Hartree
64	RY(1)C3	63	0.001993200	0.727902882 Hartree
65	RY(2)C3	64	0.001500827	0.817353670 Hartree
66	RY(3)C3	65	0.000414974	1.242141377 Hartree
67	RY(4)C3	66	0.000099917	0.690906492 Hartree
68	RY(5)C3	67	0.000017790	1.460144566 Hartree
69	RY(6)C3	68	0.000006880	1.916190169 Hartree
70	RY(7)C3	69	0.000005705	1.834373524 Hartree
71	RY(8)C3	70	0.000002910	1.687914789 Hartree
72	RY(9)C3	71	0.000000770	3.766508083 Hartree
73	RY(10)C3	72	0.000001328	1.749734897 Hartree
74	RY(1)H4	73	0.000540713	0.509476584 Hartree
75	RY(1)H5	74	0.000520447	0.500258207 Hartree
76	RY(1)H6	75	0.000710172	0.510224184 Hartree
77	RY(1)C7	76	0.003305246	0.821526555 Hartree
78	RY(2)C7	77	0.001903864	0.840300971 Hartree
79	RY(3)C7	78	0.001166554	1.252929959 Hartree
80	RY(4)C7	79	0.000718090	1.601750213 Hartree
81	RY(5)C7	80	0.000601477	1.666024554 Hartree
82	RY(6)C7	81	0.000487045	1.894175748 Hartree
83	RY(7)C7	82	0.000405852	1.950177381 Hartree
84	RY(8)C7	83	0.000054627	1.043271874 Hartree
85	RY(9)C7	84	0.000011385	2.895457658 Hartree
86	RY(10)C7	85	0.000005258	2.460959056 Hartree
87	RY(1)C8	86	0.003602383	0.594782686 Hartree
88	RY(2)C8	87	0.000357260	0.768954140 Hartree
89	RY(3)C8	88	0.000185013	0.840194041 Hartree
90	RY(4)C8	89	0.000072393	1.851859080 Hartree
91	RY(5)C8	90	0.000030536	1.575274883 Hartree
92	RY(6)C8	91	0.000019096	1.800342155 Hartree
93	RY(7)C8	92	0.000006378	1.646781322 Hartree
94	RY(8)C8	93	0.000003081	1.847293840 Hartree
95	RY(9)C8	94	0.000000733	2.978988059 Hartree
96	RY(10)C8	95	0.000000465	1.781118237 Hartree
97	RY(1)H9	96	0.000366707	0.489778042 Hartree
98	RY(1)H10	97	0.000514921	0.500609906 Hartree
99	RY(1)H11	98	0.000531286	0.489878710 Hartree
100	RY(1)C12	99	0.003273889	0.652952422 Hartree
101	RY(2)C12	100	0.000447283	0.729904087 Hartree
102	RY(3)C12	101	0.000225219	0.869795255 Hartree
103	RY(4)C12	102	0.000075533	1.631064635 Hartree
104	RY(5)C12	103	0.000029209	1.505044907 Hartree
105	RY(6)C12	104	0.000009541	1.632813328 Hartree
106	RY(7)C12	105	0.000004837	1.889066169 Hartree
107	RY(8)C12	106	0.000004410	1.960498394 Hartree
108	RY(9)C12	107	0.000002637	1.772987069 Hartree
109	RY(10)C12	108	0.000000556	3.113007210 Hartree
110	RY(1)H13	109	0.000566599	0.484380152 Hartree
111	RY(1)H14	110	0.000436713	0.527443296 Hartree
112	RY(1)H15	111	0.000369689	0.511358912 Hartree
113	RY(1)H16	112	0.001654088	0.486079935 Hartree
114	RY(1)H17	113	0.000529428	0.513332510 Hartree
115	RY(1)H18	114	0.000675686	0.550226414 Hartree
116	RY(1)H19	115	0.000507919	0.517996015 Hartree

Quote