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	-236.147253216 Hartree
Dipole Moment	4.8447 Debye
Server	batch (624937)
CPU time	134.7 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	5.7451190	0.19163654210
b	2.2308331	0.07441258245
c	1.7795726	0.05936015242

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy	Actions
1	-	2	-	-10.48247 Ha
2	-	2	-	-10.441 Ha
3	-	2	-	-10.43589 Ha
4	-	2	-	-10.38002 Ha
5	-	2	-	-10.32737 Ha
6	-	2	-	-10.32625 Ha
7	-	2	-	-1.07928 Ha
8	-	2	-	-0.96719 Ha
9	-	2	-	-0.86017 Ha
10	-	2	-	-0.84825 Ha
11	-	2	-	-0.82858 Ha
12	-	2	-	-0.75484 Ha
13	-	2	-	-0.70983 Ha
14	-	2	-	-0.68139 Ha
15	-	2	-	-0.64278 Ha
16	-	2	-	-0.6138 Ha
17	-	2	-	-0.61176 Ha
18	-	2	-	-0.58823 Ha
19	-	2	-	-0.57406 Ha
20	-	2	-	-0.54096 Ha
21	-	2	-	-0.52573 Ha
22	-	2	-	-0.50847 Ha
23	-	2	-	-0.49836 Ha
24	-	2	-	-0.49674 Ha
25	-	0	-	-0.25869 Ha
26	-	0	-	-0.1194 Ha
27	-	0	-	-0.09924 Ha
28	-	0	-	-0.08892 Ha
29	-	0	-	-0.07257 Ha
30	-	0	-	-0.05199 Ha
31	-	0	-	-0.02517 Ha
32	-	0	-	-0.01409 Ha
33	-	0	-	0.00593 Ha
34	-	0	-	0.00743 Ha
35	-	0	-	0.01921 Ha
36	-	0	-	0.03089 Ha
37	-	0	-	0.03519 Ha
38	-	0	-	0.04391 Ha
39	-	0	-	0.06259 Ha
40	-	0	-	0.07641 Ha
41	-	0	-	0.08983 Ha
42	-	0	-	0.09371 Ha
43	-	0	-	0.10633 Ha
44	-	0	-	0.26865 Ha
45	-	0	-	0.29624 Ha
46	-	0	-	0.31545 Ha
47	-	0	-	0.3442 Ha
48	-	0	-	0.35765 Ha
49	-	0	-	0.35923 Ha
50	-	0	-	0.39119 Ha
51	-	0	-	0.40852 Ha
52	-	0	-	0.45357 Ha
53	-	0	-	0.46185 Ha
54	-	0	-	0.49685 Ha
55	-	0	-	0.53859 Ha
56	-	0	-	0.55132 Ha
57	-	0	-	0.55754 Ha
58	-	0	-	0.57858 Ha
59	-	0	-	0.6247 Ha
60	-	0	-	0.64439 Ha
61	-	0	-	0.64743 Ha
62	-	0	-	0.65773 Ha
63	-	0	-	0.68375 Ha
64	-	0	-	0.71636 Ha
65	-	0	-	0.7338 Ha
66	-	0	-	0.74239 Ha
67	-	0	-	0.75484 Ha
68	-	0	-	0.76114 Ha
69	-	0	-	0.76967 Ha
70	-	0	-	0.78485 Ha
71	-	0	-	0.7983 Ha
72	-	0	-	0.82668 Ha
73	-	0	-	0.83448 Ha
74	-	0	-	0.86588 Ha
75	-	0	-	0.9478 Ha
76	-	0	-	1.00386 Ha
77	-	0	-	1.04333 Ha
78	-	0	-	1.22015 Ha
79	-	0	-	1.2659 Ha
80	-	0	-	1.28909 Ha
81	-	0	-	1.37821 Ha
82	-	0	-	1.40564 Ha
83	-	0	-	1.46304 Ha
84	-	0	-	1.51328 Ha
85	-	0	-	1.53405 Ha
86	-	0	-	1.61063 Ha
87	-	0	-	1.63427 Ha
88	-	0	-	1.66419 Ha
89	-	0	-	1.69002 Ha
90	-	0	-	1.72898 Ha
91	-	0	-	1.78633 Ha
92	-	0	-	1.7942 Ha
93	-	0	-	1.82657 Ha
94	-	0	-	1.86648 Ha
95	-	0	-	1.89547 Ha
96	-	0	-	1.92224 Ha
97	-	0	-	1.95966 Ha
98	-	0	-	2.04489 Ha
99	-	0	-	2.08808 Ha
100	-	0	-	2.10278 Ha
101	-	0	-	2.11969 Ha
102	-	0	-	2.17211 Ha
103	-	0	-	2.20459 Ha
104	-	0	-	2.30733 Ha
105	-	0	-	2.3431 Ha
106	-	0	-	2.38585 Ha
107	-	0	-	2.39223 Ha
108	-	0	-	2.42735 Ha
109	-	0	-	2.53429 Ha
110	-	0	-	2.55931 Ha
111	-	0	-	3.86577 Ha
112	-	0	-	4.01161 Ha
113	-	0	-	4.09553 Ha
114	-	0	-	4.13565 Ha
115	-	0	-	4.18045 Ha
116	-	0	-	4.40227 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.69373
2	C	-0.25332
3	C	-0.69106
4	H	0.24408
5	H	0.27201
6	H	0.24871
7	C	-0.43875
8	C	-0.40617
9	C	-0.14712
10	H	0.29244
11	H	0.29006
12	H	0.30383
13	H	0.29709
14	H	0.34438
15	H	0.31604
16	H	0.26263
17	H	0.23784
18	H	0.24849
19	H	0.27254

					Show all
Orbital	Description	Occupancy	Spin	Energy	Actions
1	C1 Cor(1s)	1.999994425	-	-10.327332727 Hartree
2	C1 Val(2s)	1.107144083	-	-0.334562084 Hartree
3	C1 Ryd(3s)	0.000504136	-	1.164706926 Hartree
4	C1 Ryd(4s)	0.000028059	-	4.071834657 Hartree
5	C1 Val(2p)	1.237250652	-	-0.231837452 Hartree
6	C1 Ryd(3p)	0.002627741	-	0.565996770 Hartree
7	C1 Val(2p)	1.083520345	-	-0.205223152 Hartree
8	C1 Ryd(3p)	0.001959793	-	0.470151658 Hartree
9	C1 Val(2p)	1.254628899	-	-0.232506630 Hartree
10	C1 Ryd(3p)	0.001882092	-	0.526865074 Hartree
11	C1 Ryd(3d)	0.001070191	-	1.972836699 Hartree
12	C1 Ryd(3d)	0.000907609	-	1.883454144 Hartree
13	C1 Ryd(3d)	0.000250175	-	1.749286778 Hartree
14	C1 Ryd(3d)	0.000616332	-	1.893399560 Hartree
15	C1 Ryd(3d)	0.001348049	-	2.001552807 Hartree
16	C2 Cor(1s)	1.999993720	-	-10.379974229 Hartree
17	C2 Val(2s)	0.992512674	-	-0.330622435 Hartree
18	C2 Ryd(3s)	0.000857791	-	1.364047952 Hartree
19	C2 Ryd(4s)	0.000047528	-	4.191511642 Hartree
20	C2 Val(2p)	0.987165664	-	-0.230131395 Hartree
21	C2 Ryd(3p)	0.002858579	-	0.584177172 Hartree
22	C2 Val(2p)	1.076750512	-	-0.229954517 Hartree
23	C2 Ryd(3p)	0.001856777	-	0.561364457 Hartree
24	C2 Val(2p)	1.183943369	-	-0.253629603 Hartree
25	C2 Ryd(3p)	0.003229084	-	0.703169492 Hartree
26	C2 Ryd(3d)	0.000724901	-	2.053499296 Hartree
27	C2 Ryd(3d)	0.000834166	-	1.917796541 Hartree
28	C2 Ryd(3d)	0.000470490	-	1.789468095 Hartree
29	C2 Ryd(3d)	0.000862219	-	1.951163124 Hartree
30	C2 Ryd(3d)	0.001215057	-	2.026085271 Hartree
31	C3 Cor(1s)	1.999994385	-	-10.326218280 Hartree
32	C3 Val(2s)	1.109681864	-	-0.335064059 Hartree
33	C3 Ryd(3s)	0.000464732	-	1.170722199 Hartree
34	C3 Ryd(4s)	0.000028023	-	4.077041513 Hartree
35	C3 Val(2p)	1.172092082	-	-0.220565890 Hartree
36	C3 Ryd(3p)	0.002352012	-	0.520863609 Hartree
37	C3 Val(2p)	1.142737179	-	-0.214148076 Hartree
38	C3 Ryd(3p)	0.002200690	-	0.511018875 Hartree
39	C3 Val(2p)	1.255400422	-	-0.230923485 Hartree
40	C3 Ryd(3p)	0.001902886	-	0.529221077 Hartree
41	C3 Ryd(3d)	0.000914403	-	1.976155723 Hartree
42	C3 Ryd(3d)	0.000816412	-	1.885727306 Hartree
43	C3 Ryd(3d)	0.000326876	-	1.749484889 Hartree
44	C3 Ryd(3d)	0.000791350	-	1.882836860 Hartree
45	C3 Ryd(3d)	0.001359810	-	2.005309444 Hartree
46	H4 Val(1s)	0.755265906	-	-0.039152583 Hartree
47	H4 Ryd(2s)	0.000650410	-	0.538007867 Hartree
48	H5 Val(1s)	0.727486213	-	-0.016453731 Hartree
49	H5 Ryd(2s)	0.000502404	-	0.533035049 Hartree
50	H6 Val(1s)	0.750432915	-	-0.034796165 Hartree
51	H6 Ryd(2s)	0.000857302	-	0.536920185 Hartree
52	C7 Cor(1s)	1.999993732	-	-10.440954229 Hartree
53	C7 Val(2s)	1.095920095	-	-0.449294971 Hartree
54	C7 Ryd(3s)	0.001610988	-	1.301159861 Hartree
55	C7 Ryd(4s)	0.000024558	-	3.957888085 Hartree
56	C7 Val(2p)	0.909710066	-	-0.300460213 Hartree
57	C7 Ryd(3p)	0.001949673	-	0.539407537 Hartree
58	C7 Val(2p)	1.194886188	-	-0.329549893 Hartree
59	C7 Ryd(3p)	0.001552596	-	0.602527775 Hartree
60	C7 Val(2p)	1.225817277	-	-0.321430616 Hartree
61	C7 Ryd(3p)	0.001897942	-	0.566138192 Hartree
62	C7 Ryd(3d)	0.001019384	-	1.832040212 Hartree
63	C7 Ryd(3d)	0.000937041	-	1.839685043 Hartree
64	C7 Ryd(3d)	0.000277463	-	1.674375937 Hartree
65	C7 Ryd(3d)	0.001259503	-	1.889151403 Hartree
66	C7 Ryd(3d)	0.001894745	-	1.966004779 Hartree
67	C8 Cor(1s)	1.999993567	-	-10.435851922 Hartree
68	C8 Val(2s)	1.081581254	-	-0.411408634 Hartree
69	C8 Ryd(3s)	0.000815630	-	1.059457240 Hartree
70	C8 Ryd(4s)	0.000034853	-	4.073195912 Hartree
71	C8 Val(2p)	0.962534316	-	-0.309700364 Hartree
72	C8 Ryd(3p)	0.002781858	-	0.469713951 Hartree
73	C8 Val(2p)	1.090026373	-	-0.287321355 Hartree
74	C8 Ryd(3p)	0.002672262	-	0.366892997 Hartree
75	C8 Val(2p)	1.255130980	-	-0.315313684 Hartree
76	C8 Ryd(3p)	0.004986835	-	0.669528505 Hartree
77	C8 Ryd(3d)	0.001616914	-	1.931618499 Hartree
78	C8 Ryd(3d)	0.000602202	-	1.712942544 Hartree
79	C8 Ryd(3d)	0.001269149	-	1.968463104 Hartree
80	C8 Ryd(3d)	0.000942014	-	1.803167350 Hartree
81	C8 Ryd(3d)	0.001178013	-	1.819113984 Hartree
82	C9 Cor(1s)	1.999994401	-	-10.482427113 Hartree
83	C9 Val(2s)	1.128245369	-	-0.460094697 Hartree
84	C9 Ryd(3s)	0.000553449	-	0.944977562 Hartree
85	C9 Ryd(4s)	0.000039854	-	3.952902473 Hartree
86	C9 Val(2p)	0.703961228	-	-0.329217547 Hartree
87	C9 Ryd(3p)	0.002065094	-	0.402975829 Hartree
88	C9 Val(2p)	1.103965001	-	-0.304020756 Hartree
89	C9 Ryd(3p)	0.001329795	-	0.346484947 Hartree
90	C9 Val(2p)	1.197918599	-	-0.328362018 Hartree
91	C9 Ryd(3p)	0.003427599	-	0.619981926 Hartree
92	C9 Ryd(3d)	0.001160171	-	1.834980868 Hartree
93	C9 Ryd(3d)	0.001006765	-	1.679304004 Hartree
94	C9 Ryd(3d)	0.001375665	-	1.875637796 Hartree
95	C9 Ryd(3d)	0.001132271	-	1.833298833 Hartree
96	C9 Ryd(3d)	0.000942573	-	1.779911178 Hartree
97	H10 Val(1s)	0.706966371	-	-0.094881567 Hartree
98	H10 Ryd(2s)	0.000597163	-	0.402104487 Hartree
99	H11 Val(1s)	0.709314072	-	-0.096767933 Hartree
100	H11 Ryd(2s)	0.000622604	-	0.406065507 Hartree
101	H12 Val(1s)	0.695676160	-	-0.067044723 Hartree
102	H12 Ryd(2s)	0.000491975	-	0.426060336 Hartree
103	H13 Val(1s)	0.702201662	-	-0.072939137 Hartree
104	H13 Ryd(2s)	0.000704254	-	0.491404024 Hartree
105	H14 Val(1s)	0.654484094	-	-0.120414243 Hartree
106	H14 Ryd(2s)	0.001140082	-	0.529075680 Hartree
107	H15 Val(1s)	0.682715841	-	-0.064348549 Hartree
108	H15 Ryd(2s)	0.001239988	-	0.440503436 Hartree
109	H16 Val(1s)	0.735462110	-	-0.053498956 Hartree
110	H16 Ryd(2s)	0.001907648	-	0.505922314 Hartree
111	H17 Val(1s)	0.761491987	-	-0.043889705 Hartree
112	H17 Ryd(2s)	0.000667370	-	0.563471184 Hartree
113	H18 Val(1s)	0.750630921	-	-0.036422849 Hartree
114	H18 Ryd(2s)	0.000876655	-	0.537055195 Hartree
115	H19 Val(1s)	0.726963684	-	-0.018069438 Hartree
116	H19 Ryd(2s)	0.000496664	-	0.533489422 Hartree

					Show all
Orbital	Description	Occupancy	Spin	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994425	-	-10.327332727 Hartree
2	CR(1)C2 s(100.00%)	1.999993720	-	-10.379974229 Hartree
3	CR(1)C3 s(100.00%)	1.999994385	-	-10.326218280 Hartree
4	CR(1)C7 s(100.00%)	1.999993732	-	-10.440954229 Hartree
5	CR(1)C8 s(100.00%)	1.999993567	-	-10.435851922 Hartree
6	CR(1)C9 s(100.00%)	1.999994401	-	-10.482427113 Hartree
7	BD(1)C1(C2) 1s(27.74%)p2.60(72.20%)d0.00(0.06%)	0.950066801	-	-0.207567300 Hartree
8	BD(1)C2(C1) 2s(27.51%)p2.63(72.45%)d0.00(0.04%)	1.042914913	-	-0.246366712 Hartree
9	BD(1)C1(H17) 1s(24.18%)p3.13(75.74%)d0.00(0.09%)	1.232863950	-	-0.258530683 Hartree
10	BD(1)H17(C1) 17s(100.00%)	0.761491967	-	-0.043795082 Hartree
11	BD(1)C1(H18) 1s(23.95%)p3.17(75.97%)d0.00(0.09%)	1.245652416	-	-0.261218675 Hartree
12	BD(1)H18(C1) 18s(100.00%)	0.750630124	-	-0.035820147 Hartree
13	BD(1)C1(H19) 1s(24.09%)p3.15(75.82%)d0.00(0.08%)	1.259739301	-	-0.259162835 Hartree
14	BD(1)H19(C1) 19s(100.00%)	0.726963637	-	-0.017919743 Hartree
15	BD(1)C2(C3) 2s(27.19%)p2.68(72.77%)d0.00(0.05%)	1.043697911	-	-0.245467238 Hartree
16	BD(1)C3(C2) 3s(27.64%)p2.62(72.30%)d0.00(0.06%)	0.942007268	-	-0.206095018 Hartree
17	BD(1)C2(C7) 2s(22.78%)p3.39(77.15%)d0.00(0.07%)	0.902709402	-	-0.246260213 Hartree
18	BD(1)C7(C2) 7s(29.02%)p2.44(70.94%)d0.00(0.04%)	1.072122192	-	-0.306447638 Hartree
19	BD(1)C2(H16) 2s(22.54%)p3.43(77.37%)d0.00(0.09%)	1.255191480	-	-0.290495534 Hartree
20	BD(1)H16(C2) 16s(100.00%)	0.735451532	-	-0.051273070 Hartree
21	BD(1)C3(H4) 3s(24.13%)p3.14(75.78%)d0.00(0.09%)	1.238633088	-	-0.258757593 Hartree
22	BD(1)H4(C3) 4s(100.00%)	0.755265847	-	-0.038989024 Hartree
23	BD(1)C3(H5) 3s(24.13%)p3.14(75.79%)d0.00(0.08%)	1.259251892	-	-0.257684323 Hartree
24	BD(1)H5(C3) 5s(100.00%)	0.727486134	-	-0.016258923 Hartree
25	BD(1)C3(H6) 3s(24.05%)p3.15(75.87%)d0.00(0.09%)	1.245898244	-	-0.260277418 Hartree
26	BD(1)H6(C3) 6s(100.00%)	0.750432169	-	-0.034213043 Hartree
27	BD(1)C7(C8) 7s(19.47%)p4.13(80.42%)d0.01(0.11%)	0.884575772	-	-0.341376144 Hartree
28	BD(1)C8(C7) 8s(15.50%)p5.44(84.32%)d0.01(0.18%)	0.826389766	-	-0.315169416 Hartree
29	BD(1)C7(H14) 7s(29.19%)p2.42(70.70%)d0.00(0.11%)	1.189580203	-	-0.390399990 Hartree
30	BD(1)H14(C7) 14s(100.00%)	0.654478714	-	-0.118754751 Hartree
31	BD(1)C7(H15) 7s(22.27%)p3.48(77.62%)d0.00(0.10%)	1.284992737	-	-0.352179154 Hartree
32	BD(1)H15(C7) 15s(100.00%)	0.682706509	-	-0.062144330 Hartree
33	BD(1)C8(C9) 8s(28.76%)p2.47(71.14%)d0.00(0.10%)	0.989522186	-	-0.274877064 Hartree
34	BD(1)C9(C8) 9s(33.49%)p1.98(66.42%)d0.00(0.09%)	1.007720529	-	-0.286725025 Hartree
35	BD(1)C8(H12) 8s(27.78%)p2.60(72.14%)d0.00(0.08%)	1.294046434	-	-0.355297354 Hartree
36	BD(1)H12(C8) 12s(100.00%)	0.695673976	-	-0.066005386 Hartree
37	BD(1)C8(H13) 8s(27.85%)p2.59(72.07%)d0.00(0.08%)	1.288990432	-	-0.354667803 Hartree
38	BD(1)H13(C8) 13s(100.00%)	0.702197893	-	-0.071557267 Hartree
39	BD(1)C9(H10) 9s(31.21%)p2.20(68.69%)d0.00(0.09%)	1.290310446	-	-0.387031426 Hartree
40	BD(1)H10(C9) 10s(100.00%)	0.706963369	-	-0.093689727 Hartree
41	BD(1)C9(H11) 9s(30.98%)p2.23(68.93%)d0.00(0.09%)	1.287891724	-	-0.386509665 Hartree
42	BD(1)H11(C9) 11s(100.00%)	0.709310976	-	-0.095558646 Hartree
43	RY(1)C1 s(0.24%)p99.99(92.38%)d30.21(7.37%)	0.555968886	-	-0.336899847 Hartree
44	RY(2)C1 s(6.28%)p13.76(86.42%)d1.16(7.30%)	0.002606012	-	0.720668078 Hartree
45	RY(3)C1 s(65.24%)p0.36(23.19%)d0.18(11.57%)	0.002288488	-	0.732143386 Hartree
46	RY(4)C1 s(20.79%)p3.71(77.03%)d0.11(2.19%)	0.000361576	-	1.198605715 Hartree
47	RY(5)C1 s(7.60%)p0.83(6.29%)d11.34(86.11%)	0.000123409	-	0.755865939 Hartree
48	RY(6)C1 s(2.78%)p1.12(3.12%)d33.87(94.10%)	0.000019978	-	1.736583066 Hartree
49	RY(7)C1 s(6.67%)p0.52(3.44%)d13.48(89.89%)	0.000007957	-	1.688951123 Hartree
50	RY(8)C1 s(7.35%)p0.33(2.46%)d12.26(90.19%)	0.000005125	-	1.861266308 Hartree
51	RY(9)C1 s(47.20%)p0.10(4.59%)d1.02(48.22%)	0.000001994	-	2.083437061 Hartree
52	RY(10)C1 s(35.89%)p0.04(1.36%)d1.75(62.75%)	0.000000258	-	2.868926265 Hartree
53	RY(1)C2 s(6.43%)p13.76(88.47%)d0.79(5.10%)	0.000000893	-	2.635988306 Hartree
54	RY(2)C2 s(0.38%)p99.99(93.02%)d17.21(6.60%)	0.004520990	-	0.909059984 Hartree
55	RY(3)C2 s(3.85%)p20.49(78.82%)d4.51(17.33%)	0.001814162	-	0.711164430 Hartree
56	RY(4)C2 s(8.64%)p0.44(3.81%)d10.14(87.56%)	0.001129589	-	0.873726798 Hartree
57	RY(5)C2 s(0.02%)p79.93(1.77%)d99.99(98.20%)	0.000533135	-	1.854494625 Hartree
58	RY(6)C2 s(3.49%)p4.52(15.77%)d23.14(80.74%)	0.000337305	-	1.740400432 Hartree
59	RY(7)C2 s(3.12%)p2.90(9.05%)d28.16(87.83%)	0.000183050	-	1.776259482 Hartree
60	RY(8)C2 s(68.57%)p0.05(3.62%)d0.41(27.81%)	0.000165576	-	1.860455871 Hartree
61	RY(9)C2 s(31.19%)p0.18(5.65%)d2.02(63.16%)	0.000112186	-	2.476671190 Hartree
62	RY(10)C2 s(74.30%)p0.00(0.27%)d0.34(25.43%)	0.000014071	-	1.713023774 Hartree
63	RY(1)C3 s(1.21%)p75.24(91.26%)d6.20(7.52%)	0.000005042	-	3.211278204 Hartree
64	RY(2)C3 s(3.89%)p22.55(87.68%)d2.17(8.44%)	0.002629330	-	0.723623099 Hartree
65	RY(3)C3 s(63.77%)p0.42(26.76%)d0.15(9.47%)	0.002152876	-	0.737768393 Hartree
66	RY(4)C3 s(23.41%)p3.05(71.50%)d0.22(5.08%)	0.000350331	-	1.163828008 Hartree
67	RY(5)C3 s(1.48%)p2.95(4.37%)d63.65(94.16%)	0.000111378	-	0.891094336 Hartree
68	RY(6)C3 s(4.97%)p1.25(6.20%)d17.89(88.84%)	0.000016371	-	1.717292128 Hartree
69	RY(7)C3 s(5.70%)p0.86(4.89%)d15.68(89.41%)	0.000012046	-	1.626964498 Hartree
70	RY(8)C3 s(14.38%)p0.16(2.32%)d5.79(83.30%)	0.000003462	-	1.850789531 Hartree
71	RY(9)C3 s(1.00%)p1.12(1.12%)d98.23(97.89%)	0.000000734	-	2.136252182 Hartree
72	RY(10)C3 s(80.24%)p0.05(4.18%)d0.19(15.58%)	0.000001475	-	1.994485918 Hartree
73	RY(1)H4 s(100.00%)	0.000000247	-	3.448396241 Hartree
74	RY(1)H5 s(100.00%)	0.000650470	-	0.537844307 Hartree
75	RY(1)H6 s(100.00%)	0.000502483	-	0.532840241 Hartree
76	RY(1)C7 s(0.10%)p99.99(86.70%)d99.99(13.20%)	0.000858048	-	0.536337062 Hartree
77	RY(2)C7 s(58.76%)p0.29(17.17%)d0.41(24.07%)	0.002936417	-	0.939660057 Hartree
78	RY(3)C7 s(20.39%)p3.36(68.48%)d0.55(11.13%)	0.001740543	-	1.282328296 Hartree
79	RY(4)C7 s(11.92%)p4.93(58.80%)d2.46(29.29%)	0.001566964	-	0.930589148 Hartree
80	RY(5)C7 s(8.35%)p0.97(8.07%)d10.00(83.57%)	0.000731865	-	1.036243053 Hartree
81	RY(6)C7 s(0.58%)p39.40(22.89%)d99.99(76.53%)	0.000338402	-	1.640323870 Hartree
82	RY(7)C7 s(0.50%)p20.04(10.10%)d99.99(89.40%)	0.000090833	-	1.436944853 Hartree
83	RY(8)C7 s(7.90%)p1.67(13.22%)d9.99(78.89%)	0.000041598	-	1.758236822 Hartree
84	RY(9)C7 s(4.75%)p2.51(11.93%)d17.53(83.32%)	0.000031996	-	1.756651115 Hartree
85	RY(10)C7 s(86.80%)p0.03(2.96%)d0.12(10.25%)	0.000007446	-	1.785884894 Hartree
86	RY(1)C8 s(0.17%)p99.99(91.72%)d48.04(8.11%)	0.000000550	-	3.591183947 Hartree
87	RY(2)C8 s(0.75%)p99.99(85.51%)d18.19(13.73%)	0.004377894	-	0.922880925 Hartree
88	RY(3)C8 s(46.69%)p0.99(46.09%)d0.15(7.22%)	0.001994897	-	0.546814383 Hartree
89	RY(4)C8 s(25.84%)p1.31(33.91%)d1.56(40.26%)	0.000386681	-	0.938642080 Hartree
90	RY(5)C8 s(3.05%)p1.38(4.21%)d30.41(92.74%)	0.000237021	-	1.106271702 Hartree
91	RY(6)C8 s(21.28%)p0.73(15.50%)d2.97(63.22%)	0.000128484	-	1.613285818 Hartree
92	RY(7)C8 s(0.35%)p17.07(5.92%)d99.99(93.73%)	0.000076706	-	1.695521265 Hartree
93	RY(8)C8 s(28.36%)p0.33(9.28%)d2.20(62.35%)	0.000012922	-	1.933585936 Hartree
94	RY(9)C8 s(3.80%)p1.25(4.73%)d24.10(91.47%)	0.000005096	-	1.928032220 Hartree
95	RY(10)C8 s(69.83%)p0.05(3.46%)d0.38(26.72%)	0.000002851	-	1.849140039 Hartree
96	RY(1)C9 s(0.01%)p99.99(87.68%)d99.99(12.31%)	0.000001284	-	3.316187318 Hartree
97	RY(2)C9 s(2.42%)p26.82(64.79%)d13.57(32.79%)	0.003322154	-	0.902581583 Hartree
98	RY(3)C9 s(24.03%)p1.93(46.48%)d1.23(29.49%)	0.001119282	-	0.792133522 Hartree
99	RY(4)C9 s(8.23%)p5.37(44.22%)d5.78(47.55%)	0.000504106	-	0.854395413 Hartree
100	RY(5)C9 s(35.18%)p0.30(10.57%)d1.54(54.25%)	0.000154109	-	1.202097460 Hartree
101	RY(6)C9 s(30.11%)p0.80(24.11%)d1.52(45.79%)	0.000080683	-	1.251690048 Hartree
102	RY(7)C9 s(0.89%)p11.27(10.00%)d99.99(89.12%)	0.000038955	-	1.172653609 Hartree
103	RY(8)C9 s(0.52%)p15.21(7.90%)d99.99(91.58%)	0.000009379	-	1.684976607 Hartree
104	RY(9)C9 s(63.33%)p0.01(0.95%)d0.56(35.72%)	0.000002385	-	1.736802996 Hartree
105	RY(10)C9 s(35.40%)p0.11(3.72%)d1.72(60.88%)	0.000000570	-	3.245253092 Hartree
106	RY(1)H10 s(100.00%)	0.000000226	-	2.403342030 Hartree
107	RY(1)H11 s(100.00%)	0.000600166	-	0.400912647 Hartree
108	RY(1)H12 s(100.00%)	0.000625700	-	0.404856220 Hartree
109	RY(1)H13 s(100.00%)	0.000494159	-	0.425020999 Hartree
110	RY(1)H14 s(100.00%)	0.000708023	-	0.490022154 Hartree
111	RY(1)H15 s(100.00%)	0.001145462	-	0.527416188 Hartree
112	RY(1)H16 s(100.00%)	0.001249320	-	0.438299217 Hartree
113	RY(1)H17 s(100.00%)	0.001918227	-	0.503696427 Hartree
114	RY(1)H18 s(100.00%)	0.000667390	-	0.563376561 Hartree
115	RY(1)H19 s(100.00%)	0.000877452	-	0.536452493 Hartree
116		0.000496711	-	0.533339727 Hartree

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy	Actions
1	CR(1)C1	346	1.999994425	-	-10.327332727 Hartree
2	CR(1)C2	347	1.999993720	-	-10.379974229 Hartree
3	CR(1)C3	348	1.999994385	-	-10.326218280 Hartree
4	CR(1)C7	349	1.999993732	-	-10.440954229 Hartree
5	CR(1)C8	350	1.999993567	-	-10.435851922 Hartree
6	CR(1)C9	351	1.999994401	-	-10.482427113 Hartree
7	BD(1)C1-C2	352, 353	1.980271849	-	-0.674668123 Hartree
8	BD(1)C1-H17	354, 355	1.989168351	-	-0.614729333 Hartree
9	BD(1)C1-H18	356, 357	1.989599674	-	-0.609341091 Hartree
10	BD(1)C1-H19	358, 359	1.982489422	-	-0.604683607 Hartree
11	BD(1)C2-C3	360, 361	1.973756178	-	-0.671528558 Hartree
12	BD(1)C2-C7	362, 363	1.946946704	-	-0.710927472 Hartree
13	BD(1)C2-H16	364, 365	1.971834962	-	-0.632605236 Hartree
14	BD(1)C3-H4	366, 367	1.989137820	-	-0.611091837 Hartree
15	BD(1)C3-H5	368, 369	1.982321305	-	-0.603815839 Hartree
16	BD(1)C3-H6	370, 371	1.989787706	-	-0.608679762 Hartree
17	BD(1)C7-C8	372, 373	1.692627491	-	-0.651635579 Hartree
18	BD(1)C7-H14	374, 375	1.824941579	-	-0.698239315 Hartree
19	BD(1)C7-H15	376, 377	1.954092401	-	-0.686602080 Hartree
20	BD(1)C8-C9	378, 379	1.991156947	-	-0.817341236 Hartree
21	BD(1)C8-H12	380, 381	1.979730327	-	-0.702596857 Hartree
22	BD(1)C8-H13	382, 383	1.979204980	-	-0.702567098 Hartree
23	BD(1)C9-H10	384, 385	1.988776235	-	-0.740969715 Hartree
24	BD(1)C9-H11	386, 387	1.988658480	-	-0.740652895 Hartree
25	LV(1)C9	386, 387	0.555968886	-	-0.336899847 Hartree
26	BD*(1)C1-C2		0.012709865	-	0.220734111 Hartree
27	BD*(1)C1-H17		0.005187565	-	0.312403567 Hartree
28	BD*(1)C1-H18		0.006682866	-	0.312302269 Hartree
29	BD*(1)C1-H19		0.004213516	-	0.327601029 Hartree
30	BD*(1)C2-C3		0.011949001	-	0.219966302 Hartree
31	BD*(1)C2-C7		0.027884890	-	0.158219621 Hartree
32	BD*(1)C2-H16		0.018808049	-	0.290836632 Hartree
33	BD*(1)C3-H4		0.004761114	-	0.313345220 Hartree
34	BD*(1)C3-H5		0.004416722	-	0.329872594 Hartree
35	BD*(1)C3-H6		0.006542707	-	0.314189300 Hartree
36	BD*(1)C7-C8		0.018338047	-	-0.004909980 Hartree
37	BD*(1)C7-H14		0.019117338	-	0.189084573 Hartree
38	BD*(1)C7-H15		0.013606846	-	0.272278595 Hartree
39	BD*(1)C8-C9		0.006085767	-	0.255739147 Hartree
40	BD*(1)C8-H12		0.009990083	-	0.281294117 Hartree
41	BD*(1)C8-H13		0.011983345	-	0.276342027 Hartree
42	BD*(1)C9-H10		0.008497581	-	0.260248562 Hartree
43	BD*(1)C9-H11		0.008544220	-	0.258584584 Hartree
44	RY(1)C1	388	0.002606012	-	0.720668078 Hartree
45	RY(2)C1	389	0.002288488	-	0.732143386 Hartree
46	RY(3)C1	390	0.000361576	-	1.198605715 Hartree
47	RY(4)C1	391	0.000123409	-	0.755865939 Hartree
48	RY(5)C1	392	0.000019978	-	1.736583066 Hartree
49	RY(6)C1	393	0.000007957	-	1.688951123 Hartree
50	RY(7)C1	394	0.000005125	-	1.861266308 Hartree
51	RY(8)C1	395	0.000001994	-	2.083437061 Hartree
52	RY(9)C1	396	0.000000258	-	2.868926265 Hartree
53	RY(10)C1	397	0.000000893	-	2.635988306 Hartree
54	RY(1)C2	398	0.004520990	-	0.909059984 Hartree
55	RY(2)C2	399	0.001814162	-	0.711164430 Hartree
56	RY(3)C2	400	0.001129589	-	0.873726798 Hartree
57	RY(4)C2	401	0.000533135	-	1.854494625 Hartree
58	RY(5)C2	402	0.000337305	-	1.740400432 Hartree
59	RY(6)C2	403	0.000183050	-	1.776259482 Hartree
60	RY(7)C2	404	0.000165576	-	1.860455871 Hartree
61	RY(8)C2	405	0.000112186	-	2.476671190 Hartree
62	RY(9)C2	406	0.000014071	-	1.713023774 Hartree
63	RY(10)C2	407	0.000005042	-	3.211278204 Hartree
64	RY(1)C3	408	0.002629330	-	0.723623099 Hartree
65	RY(2)C3	409	0.002152876	-	0.737768393 Hartree
66	RY(3)C3	410	0.000350331	-	1.163828008 Hartree
67	RY(4)C3	411	0.000111378	-	0.891094336 Hartree
68	RY(5)C3	412	0.000016371	-	1.717292128 Hartree
69	RY(6)C3	413	0.000012046	-	1.626964498 Hartree
70	RY(7)C3	414	0.000003462	-	1.850789531 Hartree
71	RY(8)C3	415	0.000000734	-	2.136252182 Hartree
72	RY(9)C3	416	0.000001475	-	1.994485918 Hartree
73	RY(10)C3	417	0.000000247	-	3.448396241 Hartree
74	RY(1)H4	418	0.000650470	-	0.537844307 Hartree
75	RY(1)H5	419	0.000502483	-	0.532840241 Hartree
76	RY(1)H6	420	0.000858048	-	0.536337062 Hartree
77	RY(1)C7	421	0.002936417	-	0.939660057 Hartree
78	RY(2)C7	422	0.001740543	-	1.282328296 Hartree
79	RY(3)C7	423	0.001566964	-	0.930589148 Hartree
80	RY(4)C7	424	0.000731865	-	1.036243053 Hartree
81	RY(5)C7	425	0.000338402	-	1.640323870 Hartree
82	RY(6)C7	426	0.000090833	-	1.436944853 Hartree
83	RY(7)C7	427	0.000041598	-	1.758236822 Hartree
84	RY(8)C7	428	0.000031996	-	1.756651115 Hartree
85	RY(9)C7	429	0.000007446	-	1.785884894 Hartree
86	RY(10)C7	430	0.000000550	-	3.591183947 Hartree
87	RY(1)C8	431	0.004377894	-	0.922880925 Hartree
88	RY(2)C8	432	0.001994897	-	0.546814383 Hartree
89	RY(3)C8	433	0.000386681	-	0.938642080 Hartree
90	RY(4)C8	434	0.000237021	-	1.106271702 Hartree
91	RY(5)C8	435	0.000128484	-	1.613285818 Hartree
92	RY(6)C8	436	0.000076706	-	1.695521265 Hartree
93	RY(7)C8	437	0.000012922	-	1.933585936 Hartree
94	RY(8)C8	438	0.000005096	-	1.928032220 Hartree
95	RY(9)C8	439	0.000002851	-	1.849140039 Hartree
96	RY(10)C8	440	0.000001284	-	3.316187318 Hartree
97	RY(1)C9	441	0.003322154	-	0.902581583 Hartree
98	RY(2)C9	442	0.001119282	-	0.792133522 Hartree
99	RY(3)C9	443	0.000504106	-	0.854395413 Hartree
100	RY(4)C9	444	0.000154109	-	1.202097460 Hartree
101	RY(5)C9	445	0.000080683	-	1.251690048 Hartree
102	RY(6)C9	446	0.000038955	-	1.172653609 Hartree
103	RY(7)C9	447	0.000009379	-	1.684976607 Hartree
104	RY(8)C9	448	0.000002385	-	1.736802996 Hartree
105	RY(9)C9	449	0.000000570	-	3.245253092 Hartree
106	RY(10)C9	450	0.000000226	-	2.403342030 Hartree
107	RY(1)H10	451	0.000600166	-	0.400912647 Hartree
108	RY(1)H11	452	0.000625700	-	0.404856220 Hartree
109	RY(1)H12	453	0.000494159	-	0.425020999 Hartree
110	RY(1)H13	454	0.000708023	-	0.490022154 Hartree
111	RY(1)H14	455	0.001145462	-	0.527416188 Hartree
112	RY(1)H15	456	0.001249320	-	0.438299217 Hartree
113	RY(1)H16	457	0.001918227	-	0.503696427 Hartree
114	RY(1)H17	458	0.000667390	-	0.563376561 Hartree
115	RY(1)H18	459	0.000877452	-	0.536452493 Hartree
116	RY(1)H19	460	0.000496711	-	0.533339727 Hartree

... IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN