WebMO Job Summary

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	-236.168912657 Hartree
Dipole Moment	2.6756 Debye
Server	batch (624935)
CPU time	145.7 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	5.2421541	0.17485943893
b	2.2391461	0.07468987429
c	1.8918136	0.06310410918

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy	Actions
1	-	2	-	-10.48356 Ha
2	-	2	-	-10.42277 Ha
3	-	2	-	-10.40694 Ha
4	-	2	-	-10.38898 Ha
5	-	2	-	-10.35027 Ha
6	-	2	-	-10.34829 Ha
7	-	2	-	-1.05465 Ha
8	-	2	-	-0.96725 Ha
9	-	2	-	-0.90187 Ha
10	-	2	-	-0.86162 Ha
11	-	2	-	-0.78994 Ha
12	-	2	-	-0.75916 Ha
13	-	2	-	-0.69217 Ha
14	-	2	-	-0.65065 Ha
15	-	2	-	-0.63239 Ha
16	-	2	-	-0.62495 Ha
17	-	2	-	-0.5983 Ha
18	-	2	-	-0.59122 Ha
19	-	2	-	-0.58032 Ha
20	-	2	-	-0.56714 Ha
21	-	2	-	-0.54198 Ha
22	-	2	-	-0.52518 Ha
23	-	2	-	-0.51973 Ha
24	-	2	-	-0.50839 Ha
25	-	0	-	-0.28205 Ha
26	-	0	-	-0.09798 Ha
27	-	0	-	-0.07687 Ha
28	-	0	-	-0.07043 Ha
29	-	0	-	-0.05961 Ha
30	-	0	-	-0.03843 Ha
31	-	0	-	-0.03176 Ha
32	-	0	-	-0.01888 Ha
33	-	0	-	-0.01497 Ha
34	-	0	-	0.00318 Ha
35	-	0	-	0.00864 Ha
36	-	0	-	0.01182 Ha
37	-	0	-	0.03229 Ha
38	-	0	-	0.03951 Ha
39	-	0	-	0.04806 Ha
40	-	0	-	0.06617 Ha
41	-	0	-	0.07544 Ha
42	-	0	-	0.11301 Ha
43	-	0	-	0.13671 Ha
44	-	0	-	0.28568 Ha
45	-	0	-	0.29247 Ha
46	-	0	-	0.30749 Ha
47	-	0	-	0.34622 Ha
48	-	0	-	0.35356 Ha
49	-	0	-	0.38452 Ha
50	-	0	-	0.41922 Ha
51	-	0	-	0.42474 Ha
52	-	0	-	0.44098 Ha
53	-	0	-	0.45307 Ha
54	-	0	-	0.49584 Ha
55	-	0	-	0.53713 Ha
56	-	0	-	0.54847 Ha
57	-	0	-	0.56346 Ha
58	-	0	-	0.59874 Ha
59	-	0	-	0.61049 Ha
60	-	0	-	0.62915 Ha
61	-	0	-	0.64738 Ha
62	-	0	-	0.65231 Ha
63	-	0	-	0.69018 Ha
64	-	0	-	0.69954 Ha
65	-	0	-	0.72475 Ha
66	-	0	-	0.73466 Ha
67	-	0	-	0.73881 Ha
68	-	0	-	0.74752 Ha
69	-	0	-	0.76151 Ha
70	-	0	-	0.77987 Ha
71	-	0	-	0.78662 Ha
72	-	0	-	0.81217 Ha
73	-	0	-	0.81882 Ha
74	-	0	-	0.84123 Ha
75	-	0	-	0.9129 Ha
76	-	0	-	0.95734 Ha
77	-	0	-	1.05399 Ha
78	-	0	-	1.14801 Ha
79	-	0	-	1.21755 Ha
80	-	0	-	1.30087 Ha
81	-	0	-	1.31423 Ha
82	-	0	-	1.39657 Ha
83	-	0	-	1.48315 Ha
84	-	0	-	1.51743 Ha
85	-	0	-	1.53635 Ha
86	-	0	-	1.55045 Ha
87	-	0	-	1.67733 Ha
88	-	0	-	1.71167 Ha
89	-	0	-	1.71348 Ha
90	-	0	-	1.76448 Ha
91	-	0	-	1.79771 Ha
92	-	0	-	1.84295 Ha
93	-	0	-	1.86423 Ha
94	-	0	-	1.88417 Ha
95	-	0	-	1.91089 Ha
96	-	0	-	1.92948 Ha
97	-	0	-	1.98496 Ha
98	-	0	-	2.05877 Ha
99	-	0	-	2.07915 Ha
100	-	0	-	2.09574 Ha
101	-	0	-	2.11054 Ha
102	-	0	-	2.15317 Ha
103	-	0	-	2.23365 Ha
104	-	0	-	2.25517 Ha
105	-	0	-	2.27819 Ha
106	-	0	-	2.29378 Ha
107	-	0	-	2.43073 Ha
108	-	0	-	2.48502 Ha
109	-	0	-	2.53667 Ha
110	-	0	-	2.57676 Ha
111	-	0	-	3.90143 Ha
112	-	0	-	3.98126 Ha
113	-	0	-	4.12536 Ha
114	-	0	-	4.14063 Ha
115	-	0	-	4.22253 Ha
116	-	0	-	4.37511 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.68785
2	C	-0.19540
3	C	-0.69101
4	H	0.25616
5	H	0.27744
6	H	0.26030
7	C	-0.48562
8	C	0.16532
9	C	-0.76589
10	H	0.30073
11	H	0.33206
12	H	0.28098
13	H	0.28116
14	H	0.30307
15	H	0.28978
16	H	0.28478
17	H	0.25442
18	H	0.26094
19	H	0.27865

					Show all
Orbital	Description	Occupancy	Spin	Energy	Actions
1	C1 Cor(1s)	1.999994277	-	-10.350229285 Hartree
2	C1 Val(2s)	1.112140378	-	-0.358299997 Hartree
3	C1 Ryd(3s)	0.000481119	-	1.149698906 Hartree
4	C1 Ryd(4s)	0.000027889	-	4.077532675 Hartree
5	C1 Val(2p)	1.244549212	-	-0.252538933 Hartree
6	C1 Ryd(3p)	0.002725842	-	0.533468866 Hartree
7	C1 Val(2p)	1.050939718	-	-0.225384902 Hartree
8	C1 Ryd(3p)	0.001923732	-	0.430151144 Hartree
9	C1 Val(2p)	1.268927898	-	-0.254343735 Hartree
10	C1 Ryd(3p)	0.001823451	-	0.510631029 Hartree
11	C1 Ryd(3d)	0.000987225	-	1.942755308 Hartree
12	C1 Ryd(3d)	0.001354101	-	1.952424940 Hartree
13	C1 Ryd(3d)	0.000299169	-	1.733023092 Hartree
14	C1 Ryd(3d)	0.000576410	-	1.851538524 Hartree
15	C1 Ryd(3d)	0.001100089	-	1.911449525 Hartree
16	C2 Cor(1s)	1.999993743	-	-10.422721256 Hartree
17	C2 Val(2s)	1.027999939	-	-0.389251374 Hartree
18	C2 Ryd(3s)	0.001442916	-	1.358068554 Hartree
19	C2 Ryd(4s)	0.000035680	-	4.094042760 Hartree
20	C2 Val(2p)	0.960009009	-	-0.277206870 Hartree
21	C2 Ryd(3p)	0.002671189	-	0.614861350 Hartree
22	C2 Val(2p)	1.069734913	-	-0.264525171 Hartree
23	C2 Ryd(3p)	0.001742543	-	0.558826537 Hartree
24	C2 Val(2p)	1.126011939	-	-0.286590048 Hartree
25	C2 Ryd(3p)	0.001139505	-	0.625749053 Hartree
26	C2 Ryd(3d)	0.000895068	-	2.006797707 Hartree
27	C2 Ryd(3d)	0.001484754	-	1.927929674 Hartree
28	C2 Ryd(3d)	0.000476304	-	1.768840881 Hartree
29	C2 Ryd(3d)	0.000984884	-	1.913763163 Hartree
30	C2 Ryd(3d)	0.000781976	-	1.933230126 Hartree
31	C3 Cor(1s)	1.999994313	-	-10.348258436 Hartree
32	C3 Val(2s)	1.112079899	-	-0.357072791 Hartree
33	C3 Ryd(3s)	0.000489152	-	1.150195448 Hartree
34	C3 Ryd(4s)	0.000028074	-	4.078421333 Hartree
35	C3 Val(2p)	1.121177251	-	-0.234829338 Hartree
36	C3 Ryd(3p)	0.002246458	-	0.462445667 Hartree
37	C3 Val(2p)	1.170487734	-	-0.239278561 Hartree
38	C3 Ryd(3p)	0.002328363	-	0.492698176 Hartree
39	C3 Val(2p)	1.275834368	-	-0.254173508 Hartree
40	C3 Ryd(3p)	0.002035390	-	0.525631545 Hartree
41	C3 Ryd(3d)	0.001015975	-	1.967189456 Hartree
42	C3 Ryd(3d)	0.001347627	-	1.983299305 Hartree
43	C3 Ryd(3d)	0.000383668	-	1.721909878 Hartree
44	C3 Ryd(3d)	0.000521372	-	1.832765552 Hartree
45	C3 Ryd(3d)	0.001041828	-	1.901334301 Hartree
46	H4 Val(1s)	0.743276080	-	-0.052419918 Hartree
47	H4 Ryd(2s)	0.000566359	-	0.519424493 Hartree
48	H5 Val(1s)	0.721934157	-	-0.035267748 Hartree
49	H5 Ryd(2s)	0.000628279	-	0.517126944 Hartree
50	H6 Val(1s)	0.738938930	-	-0.043023951 Hartree
51	H6 Ryd(2s)	0.000763307	-	0.525286358 Hartree
52	C7 Cor(1s)	1.999993768	-	-10.406895646 Hartree
53	C7 Val(2s)	1.073995954	-	-0.384401195 Hartree
54	C7 Ryd(3s)	0.001215060	-	1.158808974 Hartree
55	C7 Ryd(4s)	0.000040727	-	4.087896401 Hartree
56	C7 Val(2p)	1.033154820	-	-0.283352724 Hartree
57	C7 Ryd(3p)	0.003747940	-	0.466043756 Hartree
58	C7 Val(2p)	1.259854564	-	-0.301074157 Hartree
59	C7 Ryd(3p)	0.005980895	-	0.752727889 Hartree
60	C7 Val(2p)	1.099919180	-	-0.282107728 Hartree
61	C7 Ryd(3p)	0.002808831	-	0.420394667 Hartree
62	C7 Ryd(3d)	0.000551593	-	1.780447078 Hartree
63	C7 Ryd(3d)	0.001052508	-	2.038529259 Hartree
64	C7 Ryd(3d)	0.001319509	-	1.981293933 Hartree
65	C7 Ryd(3d)	0.000734896	-	1.825314397 Hartree
66	C7 Ryd(3d)	0.001248452	-	1.744786136 Hartree
67	C8 Cor(1s)	1.999995104	-	-10.483525295 Hartree
68	C8 Val(2s)	1.044297826	-	-0.410503773 Hartree
69	C8 Ryd(3s)	0.000841988	-	0.966721963 Hartree
70	C8 Ryd(4s)	0.000068877	-	4.073560996 Hartree
71	C8 Val(2p)	0.769288889	-	-0.273582042 Hartree
72	C8 Ryd(3p)	0.001836526	-	0.468733255 Hartree
73	C8 Val(2p)	1.075738724	-	-0.301874675 Hartree
74	C8 Ryd(3p)	0.002761046	-	0.654329996 Hartree
75	C8 Val(2p)	0.933616217	-	-0.305927643 Hartree
76	C8 Ryd(3p)	0.001550909	-	0.488964851 Hartree
77	C8 Ryd(3d)	0.000733326	-	1.909992182 Hartree
78	C8 Ryd(3d)	0.000819670	-	1.995553002 Hartree
79	C8 Ryd(3d)	0.001162593	-	1.838931435 Hartree
80	C8 Ryd(3d)	0.001220923	-	1.845373031 Hartree
81	C8 Ryd(3d)	0.000745793	-	1.748353241 Hartree
82	C9 Cor(1s)	1.999994291	-	-10.388942603 Hartree
83	C9 Val(2s)	1.126771854	-	-0.403195976 Hartree
84	C9 Ryd(3s)	0.000547920	-	1.065532607 Hartree
85	C9 Ryd(4s)	0.000019641	-	4.034309909 Hartree
86	C9 Val(2p)	1.144688515	-	-0.286944636 Hartree
87	C9 Ryd(3p)	0.001781118	-	0.399842224 Hartree
88	C9 Val(2p)	1.205584838	-	-0.284266001 Hartree
89	C9 Ryd(3p)	0.002414214	-	0.433841292 Hartree
90	C9 Val(2p)	1.277418851	-	-0.297726744 Hartree
91	C9 Ryd(3p)	0.002428160	-	0.483419022 Hartree
92	C9 Ryd(3d)	0.001091340	-	1.931306155 Hartree
93	C9 Ryd(3d)	0.000469697	-	1.738146116 Hartree
94	C9 Ryd(3d)	0.000943243	-	1.765838636 Hartree
95	C9 Ryd(3d)	0.000453747	-	1.814403320 Hartree
96	C9 Ryd(3d)	0.001281666	-	1.954046666 Hartree
97	H10 Val(1s)	0.698786929	-	-0.068069985 Hartree
98	H10 Ryd(2s)	0.000479329	-	0.478934613 Hartree
99	H11 Val(1s)	0.667587033	-	-0.088309468 Hartree
100	H11 Ryd(2s)	0.000357091	-	0.490116608 Hartree
101	H12 Val(1s)	0.718422208	-	-0.069644308 Hartree
102	H12 Ryd(2s)	0.000596296	-	0.508454995 Hartree
103	H13 Val(1s)	0.717759283	-	-0.089600482 Hartree
104	H13 Ryd(2s)	0.001077406	-	0.404433585 Hartree
105	H14 Val(1s)	0.696169665	-	-0.060226145 Hartree
106	H14 Ryd(2s)	0.000764852	-	0.484512364 Hartree
107	H15 Val(1s)	0.709336954	-	-0.064768656 Hartree
108	H15 Ryd(2s)	0.000884064	-	0.489005838 Hartree
109	H16 Val(1s)	0.713306339	-	-0.085386310 Hartree
110	H16 Ryd(2s)	0.001916073	-	0.531385487 Hartree
111	H17 Val(1s)	0.745032749	-	-0.054389450 Hartree
112	H17 Ryd(2s)	0.000552193	-	0.540751615 Hartree
113	H18 Val(1s)	0.738301025	-	-0.043159314 Hartree
114	H18 Ryd(2s)	0.000761343	-	0.522718870 Hartree
115	H19 Val(1s)	0.720719931	-	-0.036459692 Hartree
116	H19 Ryd(2s)	0.000629580	-	0.516065330 Hartree

					Show all
Orbital	Description	Occupancy	Spin	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994277	-	-10.350229285 Hartree
2	CR(1)C2 s(100.00%)	1.999993743	-	-10.422721256 Hartree
3	CR(1)C3 s(100.00%)	1.999994313	-	-10.348258436 Hartree
4	CR(1)C7 s(100.00%)	1.999993768	-	-10.406895646 Hartree
5	CR(1)C8 s(100.00%)	1.999995104	-	-10.483525295 Hartree
6	CR(1)C9 s(100.00%)	1.999994291	-	-10.388942603 Hartree
7	BD(1)C1(C2) 1s(27.10%)p2.69(72.83%)d0.00(0.07%)	0.924539114	-	-0.227595354 Hartree
8	BD(1)C2(C1) 2s(28.34%)p2.53(71.61%)d0.00(0.05%)	1.050788216	-	-0.278282824 Hartree
9	BD(1)C1(H17) 1s(24.34%)p3.11(75.57%)d0.00(0.09%)	1.245701145	-	-0.281158590 Hartree
10	BD(1)H17(C1) 17s(100.00%)	0.745032734	-	-0.054306484 Hartree
11	BD(1)C1(H18) 1s(24.53%)p3.07(75.39%)d0.00(0.09%)	1.256319586	-	-0.281738394 Hartree
12	BD(1)H18(C1) 18s(100.00%)	0.738300241	-	-0.042552092 Hartree
13	BD(1)C1(H19) 1s(24.01%)p3.16(75.91%)d0.00(0.09%)	1.256121901	-	-0.280488075 Hartree
14	BD(1)H19(C1) 19s(100.00%)	0.720719508	-	-0.036007034 Hartree
15	BD(1)C2(C3) 2s(28.60%)p2.49(71.35%)d0.00(0.05%)	1.052393764	-	-0.278154665 Hartree
16	BD(1)C3(C2) 3s(27.18%)p2.68(72.75%)d0.00(0.07%)	0.926200569	-	-0.225978361 Hartree
17	BD(1)C2(C7) 2s(17.67%)p4.66(82.25%)d0.00(0.08%)	0.853433025	-	-0.310424546 Hartree
18	BD(1)C7(C2) 7s(18.44%)p4.42(81.44%)d0.01(0.11%)	0.926378451	-	-0.305902381 Hartree
19	BD(1)C2(H16) 2s(25.36%)p2.94(74.54%)d0.00(0.10%)	1.231781740	-	-0.339590851 Hartree
20	BD(1)H16(C2) 16s(100.00%)	0.713294561	-	-0.082970546 Hartree
21	BD(1)C3(H4) 3s(24.29%)p3.11(75.62%)d0.00(0.09%)	1.247315949	-	-0.280113028 Hartree
22	BD(1)H4(C3) 4s(100.00%)	0.743276067	-	-0.052343141 Hartree
23	BD(1)C3(H5) 3s(24.06%)p3.15(75.86%)d0.00(0.09%)	1.256867045	-	-0.279040858 Hartree
24	BD(1)H5(C3) 5s(100.00%)	0.721933776	-	-0.034839060 Hartree
25	BD(1)C3(H6) 3s(24.44%)p3.09(75.47%)d0.00(0.09%)	1.255402334	-	-0.280403422 Hartree
26	BD(1)H6(C3) 6s(100.00%)	0.738938168	-	-0.042426187 Hartree
27	BD(1)C7(C8) 7s(28.55%)p2.50(71.35%)d0.00(0.09%)	0.983566696	-	-0.254478137 Hartree
28	BD(1)C8(C7) 8s(35.65%)p1.80(64.28%)d0.00(0.07%)	1.015271272	-	-0.276431891 Hartree
29	BD(1)C7(H14) 7s(26.13%)p2.82(73.79%)d0.00(0.08%)	1.284547225	-	-0.334317255 Hartree
30	BD(1)H14(C7) 14s(100.00%)	0.696167493	-	-0.059177523 Hartree
31	BD(1)C7(H15) 7s(26.75%)p2.73(73.17%)d0.00(0.08%)	1.281956001	-	-0.334770696 Hartree
32	BD(1)H15(C7) 15s(100.00%)	0.709333148	-	-0.063406491 Hartree
33	BD(1)C8(C9) 8s(34.89%)p1.86(65.05%)d0.00(0.06%)	1.033629628	-	-0.298507256 Hartree
34	BD(1)C9(C8) 9s(27.84%)p2.59(72.08%)d0.00(0.08%)	0.966511323	-	-0.262949676 Hartree
35	BD(1)C8(H13) 8s(28.70%)p2.48(71.21%)d0.00(0.10%)	1.280186137	-	-0.370498430 Hartree
36	BD(1)H13(C8) 13s(100.00%)	0.717750676	-	-0.087643563 Hartree
37	BD(1)C9(H10) 9s(24.67%)p3.05(75.25%)d0.00(0.08%)	1.274265021	-	-0.327617002 Hartree
38	BD(1)H10(C9) 10s(100.00%)	0.698786518	-	-0.067618757 Hartree
39	BD(1)C9(H11) 9s(21.81%)p3.58(78.10%)d0.00(0.09%)	1.247979571	-	-0.334115251 Hartree
40	BD(1)H11(C9) 11s(100.00%)	0.667587020	-	-0.088227107 Hartree
41	BD(1)C9(H12) 9s(25.70%)p2.89(74.22%)d0.00(0.08%)	1.272437058	-	-0.325625310 Hartree
42	BD(1)H12(C9) 12s(100.00%)	0.718421399	-	-0.069020696 Hartree
43	RY(1)C1 s(0.06%)p99.99(94.44%)d84.63(5.50%)	0.498431391	-	-0.329728089 Hartree
44	RY(2)C1 s(1.46%)p59.52(86.88%)d7.99(11.66%)	0.002817770	-	0.648901170 Hartree
45	RY(3)C1 s(72.28%)p0.30(21.40%)d0.09(6.33%)	0.001867924	-	0.741663148 Hartree
46	RY(4)C1 s(23.58%)p3.13(73.90%)d0.11(2.52%)	0.000341358	-	1.175820764 Hartree
47	RY(5)C1 s(1.28%)p3.42(4.38%)d73.72(94.34%)	0.000120881	-	0.864200463 Hartree
48	RY(6)C1 s(3.95%)p0.10(0.41%)d24.24(95.65%)	0.000014309	-	1.917248455 Hartree
49	RY(7)C1 s(37.45%)p0.13(5.05%)d1.53(57.49%)	0.000006029	-	1.819861918 Hartree
50	RY(8)C1 s(49.37%)p0.07(3.69%)d0.95(46.94%)	0.000003180	-	2.238879102 Hartree
51	RY(9)C1 s(9.98%)p0.89(8.92%)d8.12(81.09%)	0.000000629	-	2.950099910 Hartree
52	RY(10)C1 s(0.61%)p2.00(1.23%)d99.99(98.16%)	0.000001589	-	2.012234804 Hartree
53	RY(1)C2 s(22.22%)p3.03(67.35%)d0.47(10.43%)	0.000000818	-	1.704177122 Hartree
54	RY(2)C2 s(0.00%)p1.00(97.64%)d0.02(2.36%)	0.002724958	-	1.045753115 Hartree
55	RY(3)C2 s(1.74%)p34.01(59.31%)d22.33(38.95%)	0.001544384	-	0.613433092 Hartree
56	RY(4)C2 s(6.59%)p1.83(12.04%)d12.35(81.38%)	0.000967703	-	1.205154372 Hartree
57	RY(5)C2 s(0.60%)p1.05(0.62%)d99.99(98.78%)	0.000732120	-	1.725835237 Hartree
58	RY(6)C2 s(54.64%)p0.20(11.11%)d0.63(34.26%)	0.000405966	-	1.725757433 Hartree
59	RY(7)C2 s(0.00%)p1.00(1.98%)d49.62(98.02%)	0.000337093	-	1.574652284 Hartree
60	RY(8)C2 s(10.03%)p0.84(8.39%)d8.14(81.58%)	0.000223583	-	1.995262415 Hartree
61	RY(9)C2 s(16.94%)p2.39(40.50%)d2.51(42.56%)	0.000074150	-	1.971186772 Hartree
62	RY(10)C2 s(87.28%)p0.01(1.31%)d0.13(11.41%)	0.000003499	-	1.201279657 Hartree
63	RY(1)C3 s(0.10%)p99.99(94.50%)d52.82(5.40%)	0.000000417	-	3.732674851 Hartree
64	RY(2)C3 s(1.31%)p66.98(87.72%)d8.37(10.97%)	0.002830335	-	0.647035048 Hartree
65	RY(3)C3 s(69.52%)p0.35(24.43%)d0.09(6.05%)	0.001910462	-	0.735888965 Hartree
66	RY(4)C3 s(25.95%)p2.73(70.78%)d0.13(3.27%)	0.000344155	-	1.154443209 Hartree
67	RY(5)C3 s(0.41%)p10.82(4.49%)d99.99(95.10%)	0.000121837	-	0.910003111 Hartree
68	RY(6)C3 s(0.45%)p0.65(0.29%)d99.99(99.27%)	0.000013493	-	1.905845673 Hartree
69	RY(7)C3 s(34.70%)p0.06(1.91%)d1.83(63.39%)	0.000005938	-	1.757855310 Hartree
70	RY(8)C3 s(18.68%)p0.47(8.76%)d3.89(72.56%)	0.000002542	-	2.284678232 Hartree
71	RY(9)C3 s(45.84%)p0.12(5.29%)d1.07(48.86%)	0.000001351	-	2.167102807 Hartree
72	RY(10)C3 s(3.07%)p0.69(2.13%)d30.91(94.81%)	0.000000443	-	2.834619649 Hartree
73	RY(1)H4 s(100.00%)	0.000000709	-	1.698600128 Hartree
74	RY(1)H5 s(100.00%)	0.000566372	-	0.519347716 Hartree
75	RY(1)H6 s(100.00%)	0.000628659	-	0.516698256 Hartree
76	RY(1)C7 s(0.30%)p99.99(94.44%)d17.60(5.26%)	0.000764069	-	0.524688594 Hartree
77	RY(2)C7 s(6.39%)p12.88(82.35%)d1.76(11.25%)	0.005473193	-	0.947967237 Hartree
78	RY(3)C7 s(52.74%)p0.86(45.43%)d0.03(1.83%)	0.002292989	-	0.628191843 Hartree
79	RY(4)C7 s(18.02%)p2.37(42.78%)d2.18(39.20%)	0.000888358	-	0.926780562 Hartree
80	RY(5)C7 s(3.62%)p3.93(14.22%)d22.68(82.15%)	0.000252964	-	1.049400977 Hartree
81	RY(6)C7 s(21.80%)p0.24(5.15%)d3.35(73.05%)	0.000134260	-	1.487805982 Hartree
82	RY(7)C7 s(1.28%)p5.25(6.72%)d71.79(92.00%)	0.000093585	-	2.030481962 Hartree
83	RY(8)C7 s(6.48%)p0.89(5.78%)d13.54(87.74%)	0.000022883	-	1.843100722 Hartree
84	RY(9)C7 s(1.76%)p0.97(1.71%)d54.74(96.52%)	0.000011617	-	1.746003063 Hartree
85	RY(10)C7 s(87.73%)p0.02(1.64%)d0.12(10.63%)	0.000005203	-	1.965139984 Hartree
86	RY(1)C8 s(4.04%)p20.16(81.37%)d3.62(14.60%)	0.000001503	-	3.609902824 Hartree
87	RY(2)C8 s(0.46%)p99.99(97.29%)d4.86(2.24%)	0.003287443	-	0.976410993 Hartree
88	RY(3)C8 s(16.46%)p0.16(2.64%)d4.92(80.90%)	0.001718009	-	0.503478380 Hartree
89	RY(4)C8 s(12.00%)p5.56(66.75%)d1.77(21.25%)	0.001094175	-	1.574246689 Hartree
90	RY(5)C8 s(35.89%)p0.03(0.90%)d1.76(63.21%)	0.000409906	-	0.819956711 Hartree
91	RY(6)C8 s(17.46%)p0.36(6.26%)d4.37(76.28%)	0.000318943	-	1.884753241 Hartree
92	RY(7)C8 s(7.59%)p1.50(11.37%)d10.67(81.04%)	0.000219305	-	1.999092300 Hartree
93	RY(8)C8 s(8.97%)p3.04(27.26%)d7.11(63.77%)	0.000057795	-	1.697850250 Hartree
94	RY(9)C8 s(8.63%)p0.47(4.07%)d10.12(87.30%)	0.000044526	-	1.308906265 Hartree
95	RY(10)C8 s(88.59%)p0.03(2.31%)d0.10(9.10%)	0.000013492	-	1.584105340 Hartree
96	RY(1)C9 s(1.12%)p84.83(94.87%)d3.59(4.02%)	0.000001285	-	3.624991315 Hartree
97	RY(2)C9 s(5.93%)p13.20(78.28%)d2.66(15.79%)	0.003567888	-	0.587388138 Hartree
98	RY(3)C9 s(5.07%)p17.61(89.39%)d1.09(5.54%)	0.000746303	-	0.727814202 Hartree
99	RY(4)C9 s(47.32%)p0.04(1.96%)d1.07(50.73%)	0.000315261	-	0.551483469 Hartree
100	RY(5)C9 s(13.68%)p1.54(21.12%)d4.77(65.21%)	0.000032629	-	2.144258821 Hartree
101	RY(6)C9 s(31.00%)p0.01(0.29%)d2.22(68.71%)	0.000024165	-	1.438492203 Hartree
102	RY(7)C9 s(0.32%)p6.79(2.18%)d99.99(97.49%)	0.000006011	-	1.524316540 Hartree
103	RY(8)C9 s(2.71%)p0.31(0.83%)d35.60(96.46%)	0.000006846	-	1.878386887 Hartree
104	RY(9)C9 s(22.06%)p0.20(4.47%)d3.33(73.47%)	0.000002045	-	1.721890251 Hartree
105	RY(10)C9 s(70.77%)p0.10(6.98%)d0.31(22.25%)	0.000000574	-	2.186001329 Hartree
106	RY(1)H10 s(100.00%)	0.000000108	-	2.838827987 Hartree
107	RY(1)H11 s(100.00%)	0.000479740	-	0.478483385 Hartree
108	RY(1)H12 s(100.00%)	0.000357105	-	0.490034247 Hartree
109	RY(1)H13 s(100.00%)	0.000597105	-	0.507831383 Hartree
110	RY(1)H14 s(100.00%)	0.001086014	-	0.402476666 Hartree
111	RY(1)H15 s(100.00%)	0.000767024	-	0.483463742 Hartree
112	RY(1)H16 s(100.00%)	0.000887870	-	0.487643674 Hartree
113	RY(1)H17 s(100.00%)	0.001927851	-	0.528969723 Hartree
114	RY(1)H18 s(100.00%)	0.000552208	-	0.540668649 Hartree
115	RY(1)H19 s(100.00%)	0.000762127	-	0.522111648 Hartree
116		0.000630003	-	0.515612673 Hartree

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy	Actions
1	CR(1)C1	116	1.999994277	-	-10.350229285 Hartree
2	CR(1)C2	117	1.999993743	-	-10.422721256 Hartree
3	CR(1)C3	118	1.999994313	-	-10.348258436 Hartree
4	CR(1)C7	119	1.999993768	-	-10.406895646 Hartree
5	CR(1)C8	120	1.999995104	-	-10.483525295 Hartree
6	CR(1)C9	121	1.999994291	-	-10.388942603 Hartree
7	BD(1)C1-C2	122, 123	1.963608416	-	-0.705781449 Hartree
8	BD(1)C1-H17	124, 125	1.986395910	-	-0.632987297 Hartree
9	BD(1)C1-H18	126, 127	1.988330565	-	-0.627902204 Hartree
10	BD(1)C1-H19	128, 129	1.971439133	-	-0.624031799 Hartree
11	BD(1)C2-C3	130, 131	1.967172513	-	-0.706167730 Hartree
12	BD(1)C2-C7	132, 133	1.747566095	-	-0.635165067 Hartree
13	BD(1)C2-H16	134, 135	1.925317985	-	-0.671511669 Hartree
14	BD(1)C3-H4	136, 137	1.986530488	-	-0.630926441 Hartree
15	BD(1)C3-H5	138, 139	1.973481774	-	-0.622936568 Hartree
16	BD(1)C3-H6	140, 141	1.988090125	-	-0.626459539 Hartree
17	BD(1)C7-C8	142, 143	1.988266749	-	-0.810765842 Hartree
18	BD(1)C7-H14	144, 145	1.970737386	-	-0.678778344 Hartree
19	BD(1)C7-H15	146, 147	1.979879304	-	-0.680498046 Hartree
20	BD(1)C8-C9	148, 149	1.991329331	-	-0.793253595 Hartree
21	BD(1)C8-H13	150, 151	1.982428670	-	-0.725785905 Hartree
22	BD(1)C9-H10	152, 153	1.967282643	-	-0.666455225 Hartree
23	BD(1)C9-H11	154, 155	1.911598275	-	-0.659692342 Hartree
24	BD(1)C9-H12	156, 157	1.984346680	-	-0.669946082 Hartree
25	LV(1)C8	156, 157	0.498431391	-	-0.329728089 Hartree
26	BD*(1)C1-C2		0.011718914	-	0.199903271 Hartree
27	BD*(1)C1-H17		0.004337969	-	0.297522223 Hartree
28	BD*(1)C1-H18		0.006289263	-	0.303611717 Hartree
29	BD*(1)C1-H19		0.005402275	-	0.307536689 Hartree
30	BD*(1)C2-C3		0.011421819	-	0.202034705 Hartree
31	BD*(1)C2-C7		0.032245381	-	0.018838140 Hartree
32	BD*(1)C2-H16		0.019758317	-	0.248950273 Hartree
33	BD*(1)C3-H4		0.004061529	-	0.298470273 Hartree
34	BD*(1)C3-H5		0.005319048	-	0.309056650 Hartree
35	BD*(1)C3-H6		0.006250377	-	0.303629929 Hartree
36	BD*(1)C7-C8		0.010571220	-	0.279855815 Hartree
37	BD*(1)C7-H14		0.009977331	-	0.285283566 Hartree
38	BD*(1)C7-H15		0.011409844	-	0.282320859 Hartree
39	BD*(1)C8-C9		0.008811620	-	0.231796663 Hartree
40	BD*(1)C8-H13		0.015508143	-	0.267643912 Hartree
41	BD*(1)C9-H10		0.005768896	-	0.271219466 Hartree
42	BD*(1)C9-H11		0.003968315	-	0.237349985 Hartree
43	BD*(1)C9-H12		0.006511776	-	0.275300075 Hartree
44	RY(1)C1	158	0.002817770	-	0.648901170 Hartree
45	RY(2)C1	159	0.001867924	-	0.741663148 Hartree
46	RY(3)C1	160	0.000341358	-	1.175820764 Hartree
47	RY(4)C1	161	0.000120881	-	0.864200463 Hartree
48	RY(5)C1	162	0.000014309	-	1.917248455 Hartree
49	RY(6)C1	163	0.000006029	-	1.819861918 Hartree
50	RY(7)C1	164	0.000003180	-	2.238879102 Hartree
51	RY(8)C1	165	0.000000629	-	2.950099910 Hartree
52	RY(9)C1	166	0.000001589	-	2.012234804 Hartree
53	RY(10)C1	167	0.000000818	-	1.704177122 Hartree
54	RY(1)C2	168	0.002724958	-	1.045753115 Hartree
55	RY(2)C2	169	0.001544384	-	0.613433092 Hartree
56	RY(3)C2	170	0.000967703	-	1.205154372 Hartree
57	RY(4)C2	171	0.000732120	-	1.725835237 Hartree
58	RY(5)C2	172	0.000405966	-	1.725757433 Hartree
59	RY(6)C2	173	0.000337093	-	1.574652284 Hartree
60	RY(7)C2	174	0.000223583	-	1.995262415 Hartree
61	RY(8)C2	175	0.000074150	-	1.971186772 Hartree
62	RY(9)C2	176	0.000003499	-	1.201279657 Hartree
63	RY(10)C2	177	0.000000417	-	3.732674851 Hartree
64	RY(1)C3	178	0.002830335	-	0.647035048 Hartree
65	RY(2)C3	179	0.001910462	-	0.735888965 Hartree
66	RY(3)C3	180	0.000344155	-	1.154443209 Hartree
67	RY(4)C3	181	0.000121837	-	0.910003111 Hartree
68	RY(5)C3	182	0.000013493	-	1.905845673 Hartree
69	RY(6)C3	183	0.000005938	-	1.757855310 Hartree
70	RY(7)C3	184	0.000002542	-	2.284678232 Hartree
71	RY(8)C3	185	0.000001351	-	2.167102807 Hartree
72	RY(9)C3	186	0.000000443	-	2.834619649 Hartree
73	RY(10)C3	187	0.000000709	-	1.698600128 Hartree
74	RY(1)H4	188	0.000566372	-	0.519347716 Hartree
75	RY(1)H5	189	0.000628659	-	0.516698256 Hartree
76	RY(1)H6	190	0.000764069	-	0.524688594 Hartree
77	RY(1)C7	191	0.005473193	-	0.947967237 Hartree
78	RY(2)C7	192	0.002292989	-	0.628191843 Hartree
79	RY(3)C7	193	0.000888358	-	0.926780562 Hartree
80	RY(4)C7	194	0.000252964	-	1.049400977 Hartree
81	RY(5)C7	195	0.000134260	-	1.487805982 Hartree
82	RY(6)C7	196	0.000093585	-	2.030481962 Hartree
83	RY(7)C7	197	0.000022883	-	1.843100722 Hartree
84	RY(8)C7	198	0.000011617	-	1.746003063 Hartree
85	RY(9)C7	199	0.000005203	-	1.965139984 Hartree
86	RY(10)C7	200	0.000001503	-	3.609902824 Hartree
87	RY(1)C8	201	0.003287443	-	0.976410993 Hartree
88	RY(2)C8	202	0.001718009	-	0.503478380 Hartree
89	RY(3)C8	203	0.001094175	-	1.574246689 Hartree
90	RY(4)C8	204	0.000409906	-	0.819956711 Hartree
91	RY(5)C8	205	0.000318943	-	1.884753241 Hartree
92	RY(6)C8	206	0.000219305	-	1.999092300 Hartree
93	RY(7)C8	207	0.000057795	-	1.697850250 Hartree
94	RY(8)C8	208	0.000044526	-	1.308906265 Hartree
95	RY(9)C8	209	0.000013492	-	1.584105340 Hartree
96	RY(10)C8	210	0.000001285	-	3.624991315 Hartree
97	RY(1)C9	211	0.003567888	-	0.587388138 Hartree
98	RY(2)C9	212	0.000746303	-	0.727814202 Hartree
99	RY(3)C9	213	0.000315261	-	0.551483469 Hartree
100	RY(4)C9	214	0.000032629	-	2.144258821 Hartree
101	RY(5)C9	215	0.000024165	-	1.438492203 Hartree
102	RY(6)C9	216	0.000006011	-	1.524316540 Hartree
103	RY(7)C9	217	0.000006846	-	1.878386887 Hartree
104	RY(8)C9	218	0.000002045	-	1.721890251 Hartree
105	RY(9)C9	219	0.000000574	-	2.186001329 Hartree
106	RY(10)C9	220	0.000000108	-	2.838827987 Hartree
107	RY(1)H10	221	0.000479740	-	0.478483385 Hartree
108	RY(1)H11	222	0.000357105	-	0.490034247 Hartree
109	RY(1)H12	223	0.000597105	-	0.507831383 Hartree
110	RY(1)H13	224	0.001086014	-	0.402476666 Hartree
111	RY(1)H14	225	0.000767024	-	0.483463742 Hartree
112	RY(1)H15	226	0.000887870	-	0.487643674 Hartree
113	RY(1)H16	227	0.001927851	-	0.528969723 Hartree
114	RY(1)H17	228	0.000552208	-	0.540668649 Hartree
115	RY(1)H18	229	0.000762127	-	0.522111648 Hartree
116	RY(1)H19	230	0.000630003	-	0.515612673 Hartree

I DO NOT DEFINE TIME, SPACE, PLACE, AND MOTION, AS BEING WELL KNOWN TO ALL. -- NEWTON (1642-1726), PRINCIPIA