WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C7H12
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-273.967994357 Hartree
Dipole Moment	0.2149 Debye
Server	chem344 (759494)
CPU time	47.8 sec

Rotational Constants

Molecular Orbitals

Display Range		- / 129
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-10.18003 Hartree
2	-	2	-10.17839 Hartree
3	-	2	-10.17776 Hartree
4	-	2	-10.17565 Hartree
5	-	2	-10.17509 Hartree
6	-	2	-10.17411 Hartree
7	-	2	-10.16859 Hartree
8	-	2	-0.82705 Hartree
9	-	2	-0.75739 Hartree
10	-	2	-0.73187 Hartree
11	-	2	-0.67173 Hartree
12	-	2	-0.61098 Hartree
13	-	2	-0.58060 Hartree
14	-	2	-0.49860 Hartree
15	-	2	-0.46802 Hartree
16	-	2	-0.43892 Hartree
17	-	2	-0.42207 Hartree
18	-	2	-0.42079 Hartree
19	-	2	-0.40136 Hartree
20	-	2	-0.38512 Hartree
21	-	2	-0.36666 Hartree
22	-	2	-0.36376 Hartree
23	-	2	-0.35489 Hartree
24	-	2	-0.32126 Hartree
25	-	2	-0.30907 Hartree
26	-	2	-0.29697 Hartree
27	-	2	-0.22437 Hartree
28	-	0	0.03652 Hartree
29	-	0	0.09247 Hartree
30	-	0	0.11780 Hartree
31	-	0	0.13156 Hartree
32	-	0	0.13457 Hartree
33	-	0	0.15651 Hartree
34	-	0	0.17048 Hartree
35	-	0	0.17225 Hartree
36	-	0	0.17915 Hartree
37	-	0	0.18664 Hartree
38	-	0	0.18786 Hartree
39	-	0	0.19834 Hartree
40	-	0	0.20736 Hartree
41	-	0	0.21791 Hartree
42	-	0	0.25193 Hartree
43	-	0	0.26702 Hartree
44	-	0	0.27540 Hartree
45	-	0	0.28070 Hartree
46	-	0	0.34736 Hartree
47	-	0	0.44720 Hartree
48	-	0	0.51200 Hartree
49	-	0	0.52959 Hartree
50	-	0	0.53252 Hartree
51	-	0	0.55146 Hartree
52	-	0	0.56482 Hartree
53	-	0	0.57351 Hartree
54	-	0	0.58914 Hartree
55	-	0	0.62210 Hartree
56	-	0	0.64034 Hartree
57	-	0	0.65795 Hartree
58	-	0	0.67840 Hartree
59	-	0	0.70669 Hartree
60	-	0	0.72065 Hartree
61	-	0	0.73712 Hartree
62	-	0	0.75350 Hartree
63	-	0	0.78665 Hartree
64	-	0	0.79531 Hartree
65	-	0	0.82547 Hartree
66	-	0	0.84977 Hartree
67	-	0	0.85482 Hartree
68	-	0	0.86555 Hartree
69	-	0	0.88363 Hartree
70	-	0	0.90141 Hartree
71	-	0	0.91026 Hartree
72	-	0	0.91949 Hartree
73	-	0	0.93499 Hartree
74	-	0	0.94759 Hartree
75	-	0	0.95142 Hartree
76	-	0	0.96066 Hartree
77	-	0	0.96872 Hartree
78	-	0	0.98017 Hartree
79	-	0	1.02901 Hartree
80	-	0	1.11146 Hartree
81	-	0	1.17512 Hartree
82	-	0	1.18560 Hartree
83	-	0	1.26974 Hartree
84	-	0	1.38772 Hartree
85	-	0	1.43032 Hartree
86	-	0	1.45251 Hartree
87	-	0	1.48773 Hartree
88	-	0	1.50386 Hartree
89	-	0	1.63635 Hartree
90	-	0	1.64351 Hartree
91	-	0	1.69297 Hartree
92	-	0	1.75700 Hartree
93	-	0	1.82482 Hartree
94	-	0	1.83863 Hartree
95	-	0	1.86686 Hartree
96	-	0	1.89858 Hartree
97	-	0	1.91788 Hartree
98	-	0	1.93871 Hartree
99	-	0	1.95320 Hartree
100	-	0	1.96702 Hartree
101	-	0	1.98308 Hartree
102	-	0	2.00933 Hartree
103	-	0	2.12719 Hartree
104	-	0	2.14915 Hartree
105	-	0	2.16226 Hartree
106	-	0	2.19432 Hartree
107	-	0	2.23670 Hartree
108	-	0	2.27065 Hartree
109	-	0	2.33804 Hartree
110	-	0	2.35539 Hartree
111	-	0	2.38440 Hartree
112	-	0	2.40110 Hartree
113	-	0	2.41249 Hartree
114	-	0	2.46011 Hartree
115	-	0	2.50176 Hartree
116	-	0	2.57377 Hartree
117	-	0	2.57795 Hartree
118	-	0	2.67827 Hartree
119	-	0	2.70292 Hartree
120	-	0	2.72457 Hartree
121	-	0	2.94528 Hartree
122	-	0	3.05888 Hartree
123	-	0	4.11692 Hartree
124	-	0	4.19708 Hartree
125	-	0	4.20931 Hartree
126	-	0	4.31696 Hartree
127	-	0	4.44418 Hartree
128	-	0	4.49041 Hartree
129	-	0	4.61581 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.45560
2	C	-0.48153
3	C	-0.22750
4	C	-0.02327
5	C	-0.47805
6	C	-0.45407
7	H	0.23676
8	H	0.22788
9	H	0.23639
10	H	0.23920
11	C	-0.68515
12	H	0.23493
13	H	0.23397
14	H	0.23337
15	H	0.22100
16	H	0.23613
17	H	0.24169
18	H	0.22748
19	H	0.23637

Natural Atomic Orbitals

Display Range		- / 129
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999338643	-10.039266001 Hartree
2	C1 Val(2S)	1.032627998	-0.222808686 Hartree
3	C1 Ryd(3S)	0.000604002	1.421499725 Hartree
4	C1 Ryd(4S)	0.000020990	4.288815416 Hartree
5	C1 Val(2p)	1.187446160	-0.066722796 Hartree
6	C1 Ryd(3p)	0.003734896	0.815111454 Hartree
7	C1 Val(2p)	1.029705950	-0.055662377 Hartree
8	C1 Ryd(3p)	0.001572069	0.626204164 Hartree
9	C1 Val(2p)	1.195000035	-0.066939766 Hartree
10	C1 Ryd(3p)	0.002019028	0.739302455 Hartree
11	C1 Ryd(3d)	0.000504149	2.125830625 Hartree
12	C1 Ryd(3d)	0.000259074	1.975573372 Hartree
13	C1 Ryd(3d)	0.000464369	2.051082899 Hartree
14	C1 Ryd(3d)	0.001024581	2.182862325 Hartree
15	C1 Ryd(3d)	0.001281678	2.229933731 Hartree
16	C2 Cor(1S)	1.999299043	-10.040878513 Hartree
17	C2 Val(2S)	1.033607587	-0.220339545 Hartree
18	C2 Ryd(3S)	0.000611031	1.417943413 Hartree
19	C2 Ryd(4S)	0.000021406	4.314728961 Hartree
20	C2 Val(2p)	1.074657942	-0.057199403 Hartree
21	C2 Ryd(3p)	0.001769312	0.624445725 Hartree
22	C2 Val(2p)	1.137489543	-0.064902443 Hartree
23	C2 Ryd(3p)	0.003109744	0.704780287 Hartree
24	C2 Val(2p)	1.225403462	-0.071182590 Hartree
25	C2 Ryd(3p)	0.001920996	0.794557551 Hartree
26	C2 Ryd(3d)	0.000536433	2.113947075 Hartree
27	C2 Ryd(3d)	0.000630357	1.974981571 Hartree
28	C2 Ryd(3d)	0.000840682	2.133979757 Hartree
29	C2 Ryd(3d)	0.000812499	2.258727329 Hartree
30	C2 Ryd(3d)	0.000821309	2.150431901 Hartree
31	C3 Cor(1S)	1.998920761	-10.018958383 Hartree
32	C3 Val(2S)	0.952874882	-0.145934554 Hartree
33	C3 Ryd(3S)	0.000783162	1.085389161 Hartree
34	C3 Ryd(4S)	0.000048813	4.156097722 Hartree
35	C3 Val(2p)	1.063086233	-0.017767593 Hartree
36	C3 Ryd(3p)	0.003416665	0.902377834 Hartree
37	C3 Val(2p)	1.170570317	-0.027772822 Hartree
38	C3 Ryd(3p)	0.003456878	0.888055611 Hartree
39	C3 Val(2p)	1.029471479	-0.083650812 Hartree
40	C3 Ryd(3p)	0.001903700	0.644482264 Hartree
41	C3 Ryd(3d)	0.000876743	2.398769675 Hartree
42	C3 Ryd(3d)	0.000415808	1.951177989 Hartree
43	C3 Ryd(3d)	0.000567996	1.916315601 Hartree
44	C3 Ryd(3d)	0.000670496	2.379007011 Hartree
45	C3 Ryd(3d)	0.000439719	2.248010490 Hartree
46	C4 Cor(1S)	1.998973750	-10.029973860 Hartree
47	C4 Val(2S)	0.886538361	-0.130505119 Hartree
48	C4 Ryd(3S)	0.000752842	1.005485946 Hartree
49	C4 Ryd(4S)	0.000049004	4.261818324 Hartree
50	C4 Val(2p)	1.051261903	-0.027547988 Hartree
51	C4 Ryd(3p)	0.003660190	1.067773010 Hartree
52	C4 Val(2p)	1.076041707	-0.023785426 Hartree
53	C4 Ryd(3p)	0.003701239	0.892714455 Hartree
54	C4 Val(2p)	0.996544073	-0.076249876 Hartree
55	C4 Ryd(3p)	0.002645106	0.711285122 Hartree
56	C4 Ryd(3d)	0.000748434	2.435989514 Hartree
57	C4 Ryd(3d)	0.000481853	1.938441505 Hartree
58	C4 Ryd(3d)	0.000798697	1.996036105 Hartree
59	C4 Ryd(3d)	0.000730913	2.436077979 Hartree
60	C4 Ryd(3d)	0.000341515	2.277031257 Hartree
61	C5 Cor(1S)	1.999254970	-10.039151771 Hartree
62	C5 Val(2S)	1.028412371	-0.218348307 Hartree
63	C5 Ryd(3S)	0.000642940	1.458552244 Hartree
64	C5 Ryd(4S)	0.000022416	4.304021036 Hartree
65	C5 Val(2p)	1.081059912	-0.062424327 Hartree
66	C5 Ryd(3p)	0.002573709	0.724074573 Hartree
67	C5 Val(2p)	1.129498293	-0.062838423 Hartree
68	C5 Ryd(3p)	0.001922483	0.634135095 Hartree
69	C5 Val(2p)	1.229078563	-0.074290248 Hartree
70	C5 Ryd(3p)	0.001945790	0.818781839 Hartree
71	C5 Ryd(3d)	0.000803478	2.166756675 Hartree
72	C5 Ryd(3d)	0.000547060	2.008802665 Hartree
73	C5 Ryd(3d)	0.000860485	2.077645559 Hartree
74	C5 Ryd(3d)	0.000592524	2.257857282 Hartree
75	C5 Ryd(3d)	0.000834638	2.169359566 Hartree
76	C6 Cor(1S)	1.999339785	-10.039574887 Hartree
77	C6 Val(2S)	1.031274494	-0.222412974 Hartree
78	C6 Ryd(3S)	0.000627578	1.426176625 Hartree
79	C6 Ryd(4S)	0.000020738	4.295220235 Hartree
80	C6 Val(2p)	1.058525675	-0.057234370 Hartree
81	C6 Ryd(3p)	0.001902133	0.653987634 Hartree
82	C6 Val(2p)	1.154605163	-0.065330966 Hartree
83	C6 Ryd(3p)	0.003425317	0.783982574 Hartree
84	C6 Val(2p)	1.198613201	-0.067763250 Hartree
85	C6 Ryd(3p)	0.002203792	0.750732992 Hartree
86	C6 Ryd(3d)	0.000801285	2.127639427 Hartree
87	C6 Ryd(3d)	0.000372371	1.991831852 Hartree
88	C6 Ryd(3d)	0.000363263	2.038085028 Hartree
89	C6 Ryd(3d)	0.000718129	2.187801285 Hartree
90	C6 Ryd(3d)	0.001273691	2.231498282 Hartree
91	H7 Val(1S)	0.761981523	0.101982587 Hartree
92	H7 Ryd(2S)	0.001254323	0.651737416 Hartree
93	H8 Val(1S)	0.770419834	0.095408502 Hartree
94	H8 Ryd(2S)	0.001697362	0.672245210 Hartree
95	H9 Val(1S)	0.761837203	0.088853278 Hartree
96	H9 Ryd(2S)	0.001775788	0.676837180 Hartree
97	H10 Val(1S)	0.759306303	0.093450837 Hartree
98	H10 Ryd(2S)	0.001497269	0.670609307 Hartree
99	C11 Cor(1S)	1.999371181	-10.040688994 Hartree
100	C11 Val(2S)	1.095099191	-0.242573656 Hartree
101	C11 Ryd(3S)	0.000258884	1.297106738 Hartree
102	C11 Ryd(4S)	0.000013689	4.238870069 Hartree
103	C11 Val(2p)	1.096288929	-0.061318888 Hartree
104	C11 Ryd(3p)	0.000943712	0.542317649 Hartree
105	C11 Val(2p)	1.249681806	-0.076550732 Hartree
106	C11 Ryd(3p)	0.002634299	0.694197415 Hartree
107	C11 Val(2p)	1.237305755	-0.077247281 Hartree
108	C11 Ryd(3p)	0.000213112	0.646772616 Hartree
109	C11 Ryd(3d)	0.000633112	2.110992765 Hartree
110	C11 Ryd(3d)	0.000630202	1.939337897 Hartree
111	C11 Ryd(3d)	0.000762845	2.048453729 Hartree
112	C11 Ryd(3d)	0.000697202	2.218286805 Hartree
113	C11 Ryd(3d)	0.000618118	2.129736368 Hartree
114	H12 Val(1S)	0.764086232	0.094428685 Hartree
115	H12 Ryd(2S)	0.000982372	0.665898753 Hartree
116	H13 Val(1S)	0.764736699	0.085228241 Hartree
117	H13 Ryd(2S)	0.001288860	0.665124022 Hartree
118	H14 Val(1S)	0.765336480	0.085376442 Hartree
119	H14 Ryd(2S)	0.001297613	0.668115527 Hartree
120	H15 Val(1S)	0.777667573	0.101294365 Hartree
121	H15 Ryd(2S)	0.001337314	0.616802509 Hartree
122	H16 Val(1S)	0.762208979	0.091792318 Hartree
123	H16 Ryd(2S)	0.001662100	0.671512807 Hartree
124	H17 Val(1S)	0.757025251	0.097987513 Hartree
125	H17 Ryd(2S)	0.001280263	0.659073347 Hartree
126	H18 Val(1S)	0.770797102	0.095675657 Hartree
127	H18 Ryd(2S)	0.001722045	0.672220744 Hartree
128	H19 Val(1S)	0.762405302	0.102498106 Hartree
129	H19 Ryd(2S)	0.001219718	0.652045613 Hartree

Natural Hybrid Orbitals

Display Range		- / 129
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(26.65%)p2.75(73.30%)d0.00(0.04%)	0.992936270	-0.084922016 Hartree
2	BD(1)C2(C1) 2s(27.23%)p2.67(72.73%)d0.00(0.04%)	1.004827137	-0.088238119 Hartree
3	BD(1)C1(C6) 1s(26.84%)p2.72(73.12%)d0.00(0.04%)	0.999759669	-0.086653519 Hartree
4	BD(1)C6(C1) 6s(26.90%)p2.72(73.06%)d0.00(0.04%)	1.001658239	-0.087518727 Hartree
5	BD(1)C1(H18) 1s(22.76%)p3.39(77.17%)d0.00(0.07%)	1.225570566	-0.112630297 Hartree
6	BD(1)H18(C1) 18s(100.00%)	0.770791058	0.097302295 Hartree
7	BD(1)C1(H19) 1s(23.69%)p3.22(76.24%)d0.00(0.07%)	1.231152237	-0.112271023 Hartree
8	BD(1)H19(C1) 19s(100.00%)	0.762403463	0.103402013 Hartree
9	BD(1)C2(C3) 2s(27.27%)p2.67(72.69%)d0.00(0.05%)	1.010364823	-0.078076884 Hartree
10	BD(1)C3(C2) 3s(32.60%)p2.07(67.36%)d0.00(0.04%)	0.987621371	-0.068039040 Hartree
11	BD(1)C2(H16) 2s(22.46%)p3.45(77.48%)d0.00(0.07%)	1.228107337	-0.116335719 Hartree
12	BD(1)H16(C2) 16s(100.00%)	0.762201272	0.093637525 Hartree
13	BD(1)C2(H17) 2s(23.03%)p3.34(76.91%)d0.00(0.07%)	1.231849662	-0.114641148 Hartree
14	BD(1)H17(C2) 17s(100.00%)	0.757022526	0.099091646 Hartree
15	BD(1)C3(C4) 3s(38.79%)p1.58(61.17%)d0.00(0.04%)	0.986370219	0.002855612 Hartree
16	BD(1)C4(C3) 4s(38.21%)p1.62(61.75%)d0.00(0.03%)	1.014385359	-0.016434207 Hartree
17	BD(2)C3(C4) 3s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.029373552	-0.084525078 Hartree
18	BD(2)C4(C3) 4s(0.00%)p1.00(99.92%)d0.00(0.07%)	0.996426591	-0.076773499 Hartree
19	BD(1)C3(H15) 3s(28.58%)p2.50(71.36%)d0.00(0.06%)	1.216817166	-0.108769260 Hartree
20	BD(1)H15(C3) 15s(100.00%)	0.777662542	0.102684120 Hartree
21	BD(1)C4(C5) 4s(30.55%)p2.27(69.41%)d0.00(0.04%)	0.998038303	-0.075243125 Hartree
22	BD(1)C5(C4) 5s(27.49%)p2.64(72.47%)d0.00(0.05%)	1.004807499	-0.077615165 Hartree
23	BD(1)C4(C11) 4s(31.19%)p2.21(68.78%)d0.00(0.04%)	1.003890562	-0.081512535 Hartree
24	BD(1)C11(C4) 11s(29.08%)p2.44(70.88%)d0.00(0.04%)	0.995426988	-0.077462460 Hartree
25	BD(1)C5(C6) 5s(27.45%)p2.64(72.51%)d0.00(0.04%)	1.007976412	-0.090026254 Hartree
26	BD(1)C6(C5) 6s(26.66%)p2.75(73.30%)d0.00(0.04%)	0.988778606	-0.083495188 Hartree
27	BD(1)C5(H9) 5s(22.22%)p3.50(77.71%)d0.00(0.07%)	1.227963136	-0.118449452 Hartree
28	BD(1)H9(C5) 9s(100.00%)	0.761828558	0.090805035 Hartree
29	BD(1)C5(H10) 5s(22.82%)p3.38(77.11%)d0.00(0.07%)	1.230905765	-0.116450754 Hartree
30	BD(1)H10(C5) 10s(100.00%)	0.759301458	0.094912522 Hartree
31	BD(1)C6(H7) 6s(23.65%)p3.22(76.28%)d0.00(0.07%)	1.231440527	-0.112819985 Hartree
32	BD(1)H7(C6) 7s(100.00%)	0.761979610	0.102903742 Hartree
33	BD(1)C6(H8) 6s(22.73%)p3.40(77.20%)d0.00(0.07%)	1.225833366	-0.113170862 Hartree
34	BD(1)H8(C6) 8s(100.00%)	0.770413987	0.097008014 Hartree
35	BD(1)C11(H12) 11s(24.29%)p3.12(75.65%)d0.00(0.06%)	1.231654971	-0.120614078 Hartree
36	BD(1)H12(C11) 12s(100.00%)	0.764085771	0.094875171 Hartree
37	BD(1)C11(H13) 11s(23.29%)p3.29(76.64%)d0.00(0.06%)	1.227492562	-0.121798483 Hartree
38	BD(1)H13(C11) 13s(100.00%)	0.764733578	0.086393283 Hartree
39	BD(1)C11(H14) 11s(23.32%)p3.29(76.62%)d0.00(0.06%)	1.227346061	-0.121972565 Hartree
40	BD(1)H14(C11) 14s(100.00%)	0.765333250	0.086562553 Hartree
41	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999338801	-10.039089157 Hartree
42	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999299171	-10.040760824 Hartree
43	CR(1)C3 s(100.00%)p0.00(0.00%)	1.998926963	-10.019430142 Hartree
44	CR(1)C4 s(100.00%)	1.998975511	-10.030345156 Hartree
45	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999255387	-10.039055220 Hartree
46	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999339946	-10.039390196 Hartree
47	CR(1)C11 s(100.00%)p0.00(0.00%)	1.999372096	-10.040524614 Hartree
48	RY*(1)C1 s(2.45%)p36.56(89.76%)d3.17(7.78%)	0.003699907	1.109455954 Hartree
49	RY*(2)C1 s(2.17%)p33.44(72.50%)d11.68(25.33%)	0.001346458	1.031959107 Hartree
50	RY*(3)C1 s(0.14%)p99.99(93.55%)d43.85(6.30%)	0.000953181	0.728151628 Hartree
51	RY*(4)C1 s(71.35%)p0.12(8.56%)d0.28(20.09%)	0.000392600	1.534196846 Hartree
52	RY*(5)C1 s(3.69%)p0.45(1.66%)d25.62(94.64%)	0.000248262	1.859404707 Hartree
53	RY*(6)C1 s(0.75%)p6.31(4.74%)d99.99(94.51%)	0.000096270	2.191119383 Hartree
54	RY*(7)C1 s(22.07%)p0.71(15.72%)d2.82(62.21%)	0.000081892	2.118175396 Hartree
55	RY*(8)C1 s(7.51%)p1.22(9.15%)d11.09(83.34%)	0.000018736	1.945602990 Hartree
56	RY*(9)C1 s(0.62%)p3.28(2.03%)d99.99(97.35%)	0.000006366	2.036409855 Hartree
57	RY*(10)C1 s(89.28%)p0.03(2.49%)d0.09(8.24%)	0.000002406	3.885906688 Hartree
58	RY*(1)C2 s(0.63%)p99.99(90.49%)d14.18(8.89%)	0.003193254	0.944935327 Hartree
59	RY*(2)C2 s(3.73%)p21.23(79.26%)d4.55(17.00%)	0.001642669	1.025456547 Hartree
60	RY*(3)C2 s(3.06%)p27.79(85.03%)d3.89(11.91%)	0.001413376	0.835720213 Hartree
61	RY*(4)C2 s(9.48%)p0.10(0.96%)d9.44(89.56%)	0.000438730	1.936831330 Hartree
62	RY*(5)C2 s(71.23%)p0.06(4.30%)d0.34(24.47%)	0.000261677	1.570719928 Hartree
63	RY*(6)C2 s(5.80%)p1.09(6.30%)d15.15(87.89%)	0.000080902	2.175240625 Hartree
64	RY*(7)C2 s(17.03%)p0.97(16.58%)d3.90(66.39%)	0.000029354	2.254858366 Hartree
65	RY*(8)C2 s(2.90%)p2.25(6.51%)d31.27(90.59%)	0.000007887	2.063533690 Hartree
66	RY*(9)C2 s(4.01%)p1.76(7.08%)d22.14(88.90%)	0.000003966	1.887147740 Hartree
67	RY*(10)C2 s(82.14%)p0.04(3.69%)d0.17(14.18%)	0.000011400	3.777630005 Hartree
68	RY*(1)C3 s(0.24%)p99.99(90.57%)d37.72(9.19%)	0.004038028	1.256302119 Hartree
69	RY*(2)C3 s(6.73%)p12.21(82.11%)d1.66(11.16%)	0.002034833	0.827836051 Hartree
70	RY*(3)C3 s(4.69%)p18.55(87.04%)d1.76(8.27%)	0.001737188	0.813362931 Hartree
71	RY*(4)C3 s(82.98%)p0.12(10.35%)d0.08(6.67%)	0.000326400	1.109121067 Hartree
72	RY*(5)C3 s(5.42%)p0.75(4.09%)d16.68(90.49%)	0.000141967	2.270705408 Hartree
73	RY*(6)C3 s(0.14%)p99.99(15.41%)d99.99(84.45%)	0.000057897	1.821645682 Hartree
74	RY*(7)C3 s(94.12%)p0.01(1.04%)d0.05(4.85%)	0.000020297	4.106190903 Hartree
75	RY*(8)C3 s(1.32%)p0.34(0.45%)d74.36(98.23%)	0.000008273	1.879099029 Hartree
76	RY*(9)C3 s(4.12%)p2.07(8.51%)d21.19(87.36%)	0.000015279	2.169292318 Hartree
77	RY*(10)C3 s(0.26%)p2.33(0.61%)d99.99(99.13%)	0.000014219	2.299951593 Hartree
78	RY*(1)C4 s(1.97%)p45.81(90.07%)d4.05(7.96%)	0.004006676	1.235650585 Hartree
79	RY*(2)C4 s(7.67%)p11.54(88.55%)d0.49(3.78%)	0.003505581	0.930485715 Hartree
80	RY*(3)C4 s(0.06%)p99.99(84.56%)d99.99(15.39%)	0.002994219	0.927044032 Hartree
81	RY*(4)C4 s(58.85%)p0.05(3.10%)d0.65(38.05%)	0.000338056	1.473241432 Hartree
82	RY*(5)C4 s(5.80%)p0.81(4.70%)d15.42(89.49%)	0.000296963	2.173311550 Hartree
83	RY*(6)C4 s(26.88%)p0.14(3.77%)d2.58(69.35%)	0.000233396	1.690586966 Hartree
84	RY*(7)C4 s(5.45%)p1.60(8.70%)d15.74(85.84%)	0.000103725	2.336241662 Hartree
85	RY*(8)C4 s(0.87%)p16.73(14.62%)d96.70(84.51%)	0.000037896	1.850736445 Hartree
86	RY*(9)C4 s(84.35%)p0.01(1.12%)d0.17(14.54%)	0.000028560	3.988020698 Hartree
87	RY*(10)C4 s(8.15%)p0.11(0.94%)d11.15(90.91%)	0.000008189	2.409580386 Hartree
88	RY*(1)C5 s(0.18%)p99.99(90.88%)d48.93(8.93%)	0.003286414	0.968680295 Hartree
89	RY*(2)C5 s(4.85%)p15.95(77.28%)d3.69(17.87%)	0.001799990	1.094228177 Hartree
90	RY*(3)C5 s(3.86%)p21.44(82.82%)d3.45(13.32%)	0.001215784	0.864989559 Hartree
91	RY*(4)C5 s(27.90%)p0.09(2.39%)d2.50(69.71%)	0.000425325	1.857441193 Hartree
92	RY*(5)C5 s(55.17%)p0.08(4.44%)d0.73(40.40%)	0.000279822	1.652487109 Hartree
93	RY*(6)C5 s(3.41%)p2.97(10.12%)d25.37(86.47%)	0.000070385	2.095507819 Hartree
94	RY*(7)C5 s(20.62%)p0.80(16.45%)d3.05(62.94%)	0.000036023	2.332469521 Hartree
95	RY*(8)C5 s(9.56%)p0.30(2.82%)d9.16(87.61%)	0.000015920	2.215360512 Hartree
96	RY*(9)C5 s(2.74%)p3.29(9.01%)d32.27(88.26%)	0.000006495	2.010213393 Hartree
97	RY*(10)C5 s(71.73%)p0.06(4.00%)d0.34(24.27%)	0.000005274	3.513152724 Hartree
98	RY*(1)C6 s(2.01%)p44.97(90.47%)d3.74(7.52%)	0.003788290	1.106540264 Hartree
99	RY*(2)C6 s(2.28%)p31.88(72.80%)d10.91(24.92%)	0.001372576	1.028389536 Hartree
100	RY*(3)C6 s(0.06%)p99.99(93.34%)d99.99(6.61%)	0.001000127	0.732673212 Hartree
101	RY*(4)C6 s(75.81%)p0.11(8.52%)d0.21(15.67%)	0.000411252	1.516639218 Hartree
102	RY*(5)C6 s(0.69%)p2.03(1.41%)d99.99(97.90%)	0.000252887	1.878796526 Hartree
103	RY*(6)C6 s(0.87%)p7.37(6.44%)d99.99(92.69%)	0.000095863	2.184418708 Hartree
104	RY*(7)C6 s(22.25%)p0.63(13.92%)d2.87(63.83%)	0.000069819	2.197561111 Hartree
105	RY*(8)C6 s(0.42%)p1.47(0.62%)d99.99(98.95%)	0.000007098	2.041523555 Hartree
106	RY*(9)C6 s(10.68%)p0.88(9.41%)d7.48(79.91%)	0.000015619	1.961131904 Hartree
107	RY*(10)C6 s(84.97%)p0.04(3.24%)d0.14(11.79%)	0.000002401	3.823360410 Hartree
108	RY*(1)H7 s(100.00%)	0.001256235	0.650816260 Hartree
109	RY*(1)H8 s(100.00%)	0.001703208	0.670645698 Hartree
110	RY*(1)H9 s(100.00%)	0.001784433	0.674885423 Hartree
111	RY*(1)H10 s(100.00%)	0.001502114	0.669147622 Hartree
112	RY*(1)C11 s(0.03%)p99.99(90.71%)d99.99(9.27%)	0.002663444	0.845500393 Hartree
113	RY*(2)C11 s(0.22%)p99.99(32.57%)d99.99(67.21%)	0.000620550	1.649588369 Hartree
114	RY*(3)C11 s(27.22%)p2.63(71.52%)d0.05(1.26%)	0.000485239	0.766944122 Hartree
115	RY*(4)C11 s(60.81%)p0.40(24.28%)d0.25(14.91%)	0.000040608	1.483793959 Hartree
116	RY*(5)C11 s(0.74%)p86.66(64.47%)d46.76(34.79%)	0.000011149	1.098044426 Hartree
117	RY*(6)C11 s(0.25%)p37.12(9.28%)d99.99(90.47%)	0.000006241	1.970285732 Hartree
118	RY*(7)C11 s(95.42%)p0.02(2.18%)d0.03(2.40%)	0.000007396	3.990115621 Hartree
119	RY*(8)C11 s(0.15%)p16.04(2.42%)d99.99(97.43%)	0.000003938	1.889817281 Hartree
120	RY*(9)C11 s(14.06%)p0.18(2.50%)d5.93(83.44%)	0.000011829	2.034567274 Hartree
121	RY*(10)C11 s(1.11%)p0.26(0.29%)d88.51(98.59%)	0.000008968	2.121407521 Hartree
122	RY*(1)H12 s(100.00%)	0.000982832	0.665452267 Hartree
123	RY*(1)H13 s(100.00%)	0.001291981	0.663958980 Hartree
124	RY*(1)H14 s(100.00%)	0.001300843	0.666929415 Hartree
125	RY*(1)H15 s(100.00%)	0.001342345	0.615412755 Hartree
126	RY*(1)H16 s(100.00%)	0.001669808	0.669667601 Hartree
127	RY*(1)H17 s(100.00%)	0.001282987	0.657969214 Hartree
128	RY*(1)H18 s(100.00%)	0.001728090	0.670594106 Hartree
129	RY*(1)H19 s(100.00%)	0.001221557	0.651141706 Hartree

Natural Bond Orbitals

Display Range		- / 129
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	1, 2	1.984216231	-0.572186793 Hartree
2	BD(1)C1-C6	3, 4	1.985561536	-0.572720183 Hartree
3	BD(1)C1-H18	5, 6	1.981953613	-0.474523380 Hartree
4	BD(1)C1-H19	7, 8	1.982952339	-0.478423399 Hartree
5	BD(1)C2-C3	9, 10	1.981379612	-0.593587734 Hartree
6	BD(1)C2-H16	11, 12	1.972027572	-0.474598456 Hartree
7	BD(1)C2-H17	13, 14	1.975901099	-0.476885476 Hartree
8	BD(1)C3-C4	15, 16	1.981261116	-0.712263821 Hartree
9	BD(2)C3-C4	17, 18	1.944176991	-0.243256608 Hartree
10	BD(1)C3-H15	19, 20	1.979421056	-0.491331793 Hartree
11	BD(1)C4-C5	21, 22	1.976306054	-0.591194203 Hartree
12	BD(1)C4-C11	23, 24	1.982569008	-0.600765739 Hartree
13	BD(1)C5-C6	25, 26	1.984089355	-0.573738588 Hartree
14	BD(1)C5-H9	27, 28	1.971953688	-0.475758703 Hartree
15	BD(1)C5-H10	29, 30	1.976255387	-0.478049300 Hartree
16	BD(1)C6-H7	31, 32	1.982928859	-0.478591477 Hartree
17	BD(1)C6-H8	33, 34	1.981876487	-0.474762599 Hartree
18	BD(1)C11-H12	35, 36	1.990357020	-0.487852312 Hartree
19	BD(1)C11-H13	37, 38	1.981567115	-0.484650167 Hartree
20	BD(1)C11-H14	39, 40	1.981754201	-0.484727725 Hartree
21	CR(1)C1	41	1.999338801	-10.039089157 Hartree
22	CR(1)C2	42	1.999299171	-10.040760824 Hartree
23	CR(1)C3	43	1.998926963	-10.019430142 Hartree
24	CR(1)C4	44	1.998975511	-10.030345156 Hartree
25	CR(1)C5	45	1.999255387	-10.039055220 Hartree
26	CR(1)C6	46	1.999339946	-10.039390196 Hartree
27	CR(1)C11	47	1.999372096	-10.040524614 Hartree
28	RY*(1)C1	48	0.003699907	1.109455954 Hartree
29	RY*(2)C1	49	0.001346458	1.031959107 Hartree
30	RY*(3)C1	50	0.000953181	0.728151628 Hartree
31	RY*(4)C1	51	0.000392600	1.534196846 Hartree
32	RY*(5)C1	52	0.000248262	1.859404707 Hartree
33	RY*(6)C1	53	0.000096270	2.191119383 Hartree
34	RY*(7)C1	54	0.000081892	2.118175396 Hartree
35	RY*(8)C1	55	0.000018736	1.945602990 Hartree
36	RY*(9)C1	56	0.000006366	2.036409855 Hartree
37	RY*(10)C1	57	0.000002406	3.885906688 Hartree
38	RY*(1)C2	58	0.003193254	0.944935327 Hartree
39	RY*(2)C2	59	0.001642669	1.025456547 Hartree
40	RY*(3)C2	60	0.001413376	0.835720213 Hartree
41	RY*(4)C2	61	0.000438730	1.936831330 Hartree
42	RY*(5)C2	62	0.000261677	1.570719928 Hartree
43	RY*(6)C2	63	0.000080902	2.175240625 Hartree
44	RY*(7)C2	64	0.000029354	2.254858366 Hartree
45	RY*(8)C2	65	0.000007887	2.063533690 Hartree
46	RY*(9)C2	66	0.000003966	1.887147740 Hartree
47	RY*(10)C2	67	0.000011400	3.777630005 Hartree
48	RY*(1)C3	68	0.004038028	1.256302119 Hartree
49	RY*(2)C3	69	0.002034833	0.827836051 Hartree
50	RY*(3)C3	70	0.001737188	0.813362931 Hartree
51	RY*(4)C3	71	0.000326400	1.109121067 Hartree
52	RY*(5)C3	72	0.000141967	2.270705408 Hartree
53	RY*(6)C3	73	0.000057897	1.821645682 Hartree
54	RY*(7)C3	74	0.000020297	4.106190903 Hartree
55	RY*(8)C3	75	0.000008273	1.879099029 Hartree
56	RY*(9)C3	76	0.000015279	2.169292318 Hartree
57	RY*(10)C3	77	0.000014219	2.299951593 Hartree
58	RY*(1)C4	78	0.004006676	1.235650585 Hartree
59	RY*(2)C4	79	0.003505581	0.930485715 Hartree
60	RY*(3)C4	80	0.002994219	0.927044032 Hartree
61	RY*(4)C4	81	0.000338056	1.473241432 Hartree
62	RY*(5)C4	82	0.000296963	2.173311550 Hartree
63	RY*(6)C4	83	0.000233396	1.690586966 Hartree
64	RY*(7)C4	84	0.000103725	2.336241662 Hartree
65	RY*(8)C4	85	0.000037896	1.850736445 Hartree
66	RY*(9)C4	86	0.000028560	3.988020698 Hartree
67	RY*(10)C4	87	0.000008189	2.409580386 Hartree
68	RY*(1)C5	88	0.003286414	0.968680295 Hartree
69	RY*(2)C5	89	0.001799990	1.094228177 Hartree
70	RY*(3)C5	90	0.001215784	0.864989559 Hartree
71	RY*(4)C5	91	0.000425325	1.857441193 Hartree
72	RY*(5)C5	92	0.000279822	1.652487109 Hartree
73	RY*(6)C5	93	0.000070385	2.095507819 Hartree
74	RY*(7)C5	94	0.000036023	2.332469521 Hartree
75	RY*(8)C5	95	0.000015920	2.215360512 Hartree
76	RY*(9)C5	96	0.000006495	2.010213393 Hartree
77	RY*(10)C5	97	0.000005274	3.513152724 Hartree
78	RY*(1)C6	98	0.003788290	1.106540264 Hartree
79	RY*(2)C6	99	0.001372576	1.028389536 Hartree
80	RY*(3)C6	100	0.001000127	0.732673212 Hartree
81	RY*(4)C6	101	0.000411252	1.516639218 Hartree
82	RY*(5)C6	102	0.000252887	1.878796526 Hartree
83	RY*(6)C6	103	0.000095863	2.184418708 Hartree
84	RY*(7)C6	104	0.000069819	2.197561111 Hartree
85	RY*(8)C6	105	0.000007098	2.041523555 Hartree
86	RY*(9)C6	106	0.000015619	1.961131904 Hartree
87	RY*(10)C6	107	0.000002401	3.823360410 Hartree
88	RY*(1)H7	108	0.001256235	0.650816260 Hartree
89	RY*(1)H8	109	0.001703208	0.670645698 Hartree
90	RY*(1)H9	110	0.001784433	0.674885423 Hartree
91	RY*(1)H10	111	0.001502114	0.669147622 Hartree
92	RY*(1)C11	112	0.002663444	0.845500393 Hartree
93	RY*(2)C11	113	0.000620550	1.649588369 Hartree
94	RY*(3)C11	114	0.000485239	0.766944122 Hartree
95	RY*(4)C11	115	0.000040608	1.483793959 Hartree
96	RY*(5)C11	116	0.000011149	1.098044426 Hartree
97	RY*(6)C11	117	0.000006241	1.970285732 Hartree
98	RY*(7)C11	118	0.000007396	3.990115621 Hartree
99	RY*(8)C11	119	0.000003938	1.889817281 Hartree
100	RY*(9)C11	120	0.000011829	2.034567274 Hartree
101	RY*(10)C11	121	0.000008968	2.121407521 Hartree
102	RY*(1)H12	122	0.000982832	0.665452267 Hartree
103	RY*(1)H13	123	0.001291981	0.663958980 Hartree
104	RY*(1)H14	124	0.001300843	0.666929415 Hartree
105	RY*(1)H15	125	0.001342345	0.615412755 Hartree
106	RY*(1)H16	126	0.001669808	0.669667601 Hartree
107	RY*(1)H17	127	0.001282987	0.657969214 Hartree
108	RY*(1)H18	128	0.001728090	0.670594106 Hartree
109	RY*(1)H19	129	0.001221557	0.651141706 Hartree
110	BD*(1)C1-C2		0.013547175	0.399026658 Hartree
111	BD*(1)C1-C6		0.015856371	0.398547937 Hartree
112	BD*(1)C1-H18		0.014408010	0.459195379 Hartree
113	BD*(1)C1-H19		0.010603361	0.469554389 Hartree
114	BD*(1)C2-C3		0.016606582	0.447471811 Hartree
115	BD*(1)C2-H16		0.018281037	0.451900261 Hartree
116	BD*(1)C2-H17		0.012971088	0.461335974 Hartree
117	BD*(1)C3-C4		0.019494461	0.698685226 Hartree
118	BD*(2)C3-C4		0.081623152	0.081958031 Hartree
119	BD*(1)C3-H15		0.015058652	0.485246653 Hartree
120	BD*(1)C4-C5		0.026539747	0.438335914 Hartree
121	BD*(1)C4-C11		0.016748541	0.441790745 Hartree
122	BD*(1)C5-C6		0.012665663	0.400217146 Hartree
123	BD*(1)C5-H9		0.017838006	0.448114285 Hartree
124	BD*(1)C5-H10		0.013951836	0.456511068 Hartree
125	BD*(1)C6-H7		0.010491279	0.468675234 Hartree
126	BD*(1)C6-H8		0.014370866	0.458599751 Hartree
127	BD*(1)C11-H12		0.005383722	0.462113405 Hartree
128	BD*(1)C11-H13		0.010659025	0.449244966 Hartree
129	BD*(1)C11-H14		0.010925109	0.449317714 Hartree

Quote