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	-236.168898308 Hartree
Dipole Moment	1.2143 Debye
Server	batch (624934)
CPU time	151.6 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	5.6568801	0.18869320922
b	2.0342407	0.06785496585
c	1.7453973	0.05822018711

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy	Actions
1	-	2	-	-10.48598 Ha
2	-	2	-	-10.41622 Ha
3	-	2	-	-10.39905 Ha
4	-	2	-	-10.39718 Ha
5	-	2	-	-10.35426 Ha
6	-	2	-	-10.35046 Ha
7	-	2	-	-1.05639 Ha
8	-	2	-	-0.9702 Ha
9	-	2	-	-0.88182 Ha
10	-	2	-	-0.87192 Ha
11	-	2	-	-0.81328 Ha
12	-	2	-	-0.75022 Ha
13	-	2	-	-0.70089 Ha
14	-	2	-	-0.64856 Ha
15	-	2	-	-0.63263 Ha
16	-	2	-	-0.61575 Ha
17	-	2	-	-0.59286 Ha
18	-	2	-	-0.58994 Ha
19	-	2	-	-0.56224 Ha
20	-	2	-	-0.55165 Ha
21	-	2	-	-0.55101 Ha
22	-	2	-	-0.53385 Ha
23	-	2	-	-0.5279 Ha
24	-	2	-	-0.52237 Ha
25	-	0	-	-0.2969 Ha
26	-	0	-	-0.10013 Ha
27	-	0	-	-0.08015 Ha
28	-	0	-	-0.05385 Ha
29	-	0	-	-0.05011 Ha
30	-	0	-	-0.03481 Ha
31	-	0	-	-0.02315 Ha
32	-	0	-	-0.01401 Ha
33	-	0	-	-0.01137 Ha
34	-	0	-	0.0024 Ha
35	-	0	-	0.00806 Ha
36	-	0	-	0.02243 Ha
37	-	0	-	0.02589 Ha
38	-	0	-	0.03383 Ha
39	-	0	-	0.04192 Ha
40	-	0	-	0.04987 Ha
41	-	0	-	0.06288 Ha
42	-	0	-	0.12538 Ha
43	-	0	-	0.16105 Ha
44	-	0	-	0.28982 Ha
45	-	0	-	0.30109 Ha
46	-	0	-	0.30847 Ha
47	-	0	-	0.34567 Ha
48	-	0	-	0.36011 Ha
49	-	0	-	0.36984 Ha
50	-	0	-	0.39567 Ha
51	-	0	-	0.4008 Ha
52	-	0	-	0.43324 Ha
53	-	0	-	0.4566 Ha
54	-	0	-	0.49147 Ha
55	-	0	-	0.51989 Ha
56	-	0	-	0.5537 Ha
57	-	0	-	0.57208 Ha
58	-	0	-	0.58278 Ha
59	-	0	-	0.61127 Ha
60	-	0	-	0.63386 Ha
61	-	0	-	0.67303 Ha
62	-	0	-	0.67845 Ha
63	-	0	-	0.68908 Ha
64	-	0	-	0.69676 Ha
65	-	0	-	0.72385 Ha
66	-	0	-	0.73444 Ha
67	-	0	-	0.74095 Ha
68	-	0	-	0.75295 Ha
69	-	0	-	0.76146 Ha
70	-	0	-	0.78151 Ha
71	-	0	-	0.80468 Ha
72	-	0	-	0.80859 Ha
73	-	0	-	0.83864 Ha
74	-	0	-	0.85426 Ha
75	-	0	-	0.97097 Ha
76	-	0	-	0.99475 Ha
77	-	0	-	1.0764 Ha
78	-	0	-	1.1063 Ha
79	-	0	-	1.22822 Ha
80	-	0	-	1.29959 Ha
81	-	0	-	1.34931 Ha
82	-	0	-	1.37404 Ha
83	-	0	-	1.40283 Ha
84	-	0	-	1.45254 Ha
85	-	0	-	1.515 Ha
86	-	0	-	1.60557 Ha
87	-	0	-	1.61151 Ha
88	-	0	-	1.64407 Ha
89	-	0	-	1.68307 Ha
90	-	0	-	1.71953 Ha
91	-	0	-	1.7686 Ha
92	-	0	-	1.80535 Ha
93	-	0	-	1.85992 Ha
94	-	0	-	1.86302 Ha
95	-	0	-	1.91386 Ha
96	-	0	-	1.94814 Ha
97	-	0	-	2.01591 Ha
98	-	0	-	2.04552 Ha
99	-	0	-	2.06499 Ha
100	-	0	-	2.07985 Ha
101	-	0	-	2.1204 Ha
102	-	0	-	2.15117 Ha
103	-	0	-	2.18026 Ha
104	-	0	-	2.20956 Ha
105	-	0	-	2.29194 Ha
106	-	0	-	2.35436 Ha
107	-	0	-	2.36284 Ha
108	-	0	-	2.44421 Ha
109	-	0	-	2.56991 Ha
110	-	0	-	2.67984 Ha
111	-	0	-	3.91328 Ha
112	-	0	-	3.99383 Ha
113	-	0	-	4.10126 Ha
114	-	0	-	4.11222 Ha
115	-	0	-	4.26585 Ha
116	-	0	-	4.34709 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.70224
2	C	-0.31271
3	C	-0.65405
4	H	0.27642
5	H	0.31385
6	H	0.26778
7	C	0.23992
8	C	-0.55655
9	C	-0.68495
10	H	0.27769
11	H	0.25444
12	H	0.25841
13	H	0.28839
14	H	0.34401
15	H	0.27568
16	H	0.31145
17	H	0.27356
18	H	0.25267
19	H	0.27624

					Show all
Orbital	Description	Occupancy	Spin	Energy	Actions
1	C1 Cor(1s)	1.999994285	-	-10.354220991 Hartree
2	C1 Val(2s)	1.109966048	-	-0.359626985 Hartree
3	C1 Ryd(3s)	0.000398617	-	1.101079802 Hartree
4	C1 Ryd(4s)	0.000024792	-	4.083960189 Hartree
5	C1 Val(2p)	1.234696864	-	-0.256537289 Hartree
6	C1 Ryd(3p)	0.002581118	-	0.513521055 Hartree
7	C1 Val(2p)	1.142398600	-	-0.240468613 Hartree
8	C1 Ryd(3p)	0.002132939	-	0.466511320 Hartree
9	C1 Val(2p)	1.203883910	-	-0.247484659 Hartree
10	C1 Ryd(3p)	0.002100651	-	0.482901921 Hartree
11	C1 Ryd(3d)	0.000464891	-	1.804383819 Hartree
12	C1 Ryd(3d)	0.000803271	-	1.822991366 Hartree
13	C1 Ryd(3d)	0.000988919	-	1.963287686 Hartree
14	C1 Ryd(3d)	0.001077137	-	1.952420288 Hartree
15	C1 Ryd(3d)	0.000730713	-	1.838558202 Hartree
16	C2 Cor(1s)	1.999993487	-	-10.416171336 Hartree
17	C2 Val(2s)	1.004723696	-	-0.363900769 Hartree
18	C2 Ryd(3s)	0.001004100	-	1.262702099 Hartree
19	C2 Ryd(4s)	0.000057083	-	4.191094013 Hartree
20	C2 Val(2p)	1.094269793	-	-0.268833182 Hartree
21	C2 Ryd(3p)	0.002159061	-	0.477956690 Hartree
22	C2 Val(2p)	1.030955623	-	-0.279352195 Hartree
23	C2 Ryd(3p)	0.002457053	-	0.569984920 Hartree
24	C2 Val(2p)	1.167484799	-	-0.293321277 Hartree
25	C2 Ryd(3p)	0.004904197	-	0.709700005 Hartree
26	C2 Ryd(3d)	0.000823262	-	1.816474224 Hartree
27	C2 Ryd(3d)	0.000935515	-	1.899937376 Hartree
28	C2 Ryd(3d)	0.000876807	-	1.954660304 Hartree
29	C2 Ryd(3d)	0.001119166	-	2.052460676 Hartree
30	C2 Ryd(3d)	0.000943293	-	1.832057904 Hartree
31	C3 Cor(1s)	1.999993972	-	-10.397143964 Hartree
32	C3 Val(2s)	1.153200530	-	-0.422829665 Hartree
33	C3 Ryd(3s)	0.000617339	-	1.200979491 Hartree
34	C3 Ryd(4s)	0.000003626	-	3.918503351 Hartree
35	C3 Val(2p)	1.284341826	-	-0.299068042 Hartree
36	C3 Ryd(3p)	0.001375099	-	0.531840148 Hartree
37	C3 Val(2p)	1.037032823	-	-0.273218254 Hartree
38	C3 Ryd(3p)	0.001937909	-	0.460050547 Hartree
39	C3 Val(2p)	1.169773765	-	-0.284225125 Hartree
40	C3 Ryd(3p)	0.001316389	-	0.461866882 Hartree
41	C3 Ryd(3d)	0.000583483	-	1.704784085 Hartree
42	C3 Ryd(3d)	0.000942647	-	1.773465494 Hartree
43	C3 Ryd(3d)	0.001138423	-	1.893040583 Hartree
44	C3 Ryd(3d)	0.001006721	-	1.923433297 Hartree
45	C3 Ryd(3d)	0.000787465	-	1.798774749 Hartree
46	H4 Val(1s)	0.723088028	-	-0.065209327 Hartree
47	H4 Ryd(2s)	0.000491786	-	0.472811749 Hartree
48	H5 Val(1s)	0.685642011	-	-0.055072327 Hartree
49	H5 Ryd(2s)	0.000509770	-	0.481808328 Hartree
50	H6 Val(1s)	0.731564907	-	-0.066725163 Hartree
51	H6 Ryd(2s)	0.000656299	-	0.499635188 Hartree
52	C7 Cor(1s)	1.999995346	-	-10.485939946 Hartree
53	C7 Val(2s)	1.039938514	-	-0.400837954 Hartree
54	C7 Ryd(3s)	0.001407766	-	0.978507026 Hartree
55	C7 Ryd(4s)	0.000065729	-	4.047837030 Hartree
56	C7 Val(2p)	1.066900188	-	-0.247894516 Hartree
57	C7 Ryd(3p)	0.001867950	-	0.528735579 Hartree
58	C7 Val(2p)	0.728676765	-	-0.317089791 Hartree
59	C7 Ryd(3p)	0.002142708	-	0.571192430 Hartree
60	C7 Val(2p)	0.912063465	-	-0.312039791 Hartree
61	C7 Ryd(3p)	0.002340264	-	0.610632744 Hartree
62	C7 Ryd(3d)	0.001026468	-	1.844637323 Hartree
63	C7 Ryd(3d)	0.001085414	-	1.915328840 Hartree
64	C7 Ryd(3d)	0.001162426	-	1.844994907 Hartree
65	C7 Ryd(3d)	0.000888941	-	1.977517158 Hartree
66	C7 Ryd(3d)	0.000523002	-	1.693717091 Hartree
67	C8 Cor(1s)	1.999994013	-	-10.399007586 Hartree
68	C8 Val(2s)	1.059304107	-	-0.381247530 Hartree
69	C8 Ryd(3s)	0.000996576	-	1.166400583 Hartree
70	C8 Ryd(4s)	0.000046189	-	4.141278567 Hartree
71	C8 Val(2p)	1.093471730	-	-0.263406260 Hartree
72	C8 Ryd(3p)	0.003285620	-	0.513070367 Hartree
73	C8 Val(2p)	1.162726359	-	-0.292575649 Hartree
74	C8 Ryd(3p)	0.000952012	-	0.444912713 Hartree
75	C8 Val(2p)	1.228078154	-	-0.294217744 Hartree
76	C8 Ryd(3p)	0.003287171	-	0.595974716 Hartree
77	C8 Ryd(3d)	0.000680539	-	1.985409558 Hartree
78	C8 Ryd(3d)	0.001029379	-	1.888471045 Hartree
79	C8 Ryd(3d)	0.001631258	-	1.964867767 Hartree
80	C8 Ryd(3d)	0.000501454	-	1.791123712 Hartree
81	C8 Ryd(3d)	0.000562139	-	1.790131861 Hartree
82	C9 Cor(1s)	1.999994320	-	-10.350429364 Hartree
83	C9 Val(2s)	1.120503414	-	-0.360568954 Hartree
84	C9 Ryd(3s)	0.000338502	-	1.081413597 Hartree
85	C9 Ryd(4s)	0.000021531	-	4.080929689 Hartree
86	C9 Val(2p)	1.078903174	-	-0.228412226 Hartree
87	C9 Ryd(3p)	0.001772896	-	0.445005402 Hartree
88	C9 Val(2p)	1.211806740	-	-0.243628666 Hartree
89	C9 Ryd(3p)	0.001820382	-	0.473212005 Hartree
90	C9 Val(2p)	1.263662980	-	-0.251107696 Hartree
91	C9 Ryd(3p)	0.002076743	-	0.495529183 Hartree
92	C9 Ryd(3d)	0.000970789	-	1.989328136 Hartree
93	C9 Ryd(3d)	0.000517239	-	1.794506620 Hartree
94	C9 Ryd(3d)	0.001349406	-	1.971368873 Hartree
95	C9 Ryd(3d)	0.000426091	-	1.757187149 Hartree
96	C9 Ryd(3d)	0.000787837	-	1.843485384 Hartree
97	H10 Val(1s)	0.721852483	-	-0.028561594 Hartree
98	H10 Ryd(2s)	0.000459873	-	0.503897064 Hartree
99	H11 Val(1s)	0.744894197	-	-0.049074528 Hartree
100	H11 Ryd(2s)	0.000670607	-	0.512305207 Hartree
101	H12 Val(1s)	0.740988416	-	-0.044936277 Hartree
102	H12 Ryd(2s)	0.000606086	-	0.508178993 Hartree
103	H13 Val(1s)	0.710638079	-	-0.064148253 Hartree
104	H13 Ryd(2s)	0.000967485	-	0.519917246 Hartree
105	H14 Val(1s)	0.654948779	-	-0.104977032 Hartree
106	H14 Ryd(2s)	0.001046195	-	0.505767498 Hartree
107	H15 Val(1s)	0.723085065	-	-0.098771063 Hartree
108	H15 Ryd(2s)	0.001237416	-	0.408308663 Hartree
109	H16 Val(1s)	0.687087499	-	-0.055234061 Hartree
110	H16 Ryd(2s)	0.001460012	-	0.448579252 Hartree
111	H17 Val(1s)	0.725959331	-	-0.044823344 Hartree
112	H17 Ryd(2s)	0.000476416	-	0.501605666 Hartree
113	H18 Val(1s)	0.746701518	-	-0.058909428 Hartree
114	H18 Ryd(2s)	0.000624894	-	0.551984449 Hartree
115	H19 Val(1s)	0.723263958	-	-0.040582467 Hartree
116	H19 Ryd(2s)	0.000493491	-	0.511472387 Hartree

					Show all
Orbital	Description	Occupancy	Spin	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994285	-	-10.354220991 Hartree
2	CR(1)C2 s(100.00%)	1.999993487	-	-10.416171336 Hartree
3	CR(1)C3 s(100.00%)	1.999993972	-	-10.397143964 Hartree
4	CR(1)C7 s(100.00%)	1.999995346	-	-10.485939946 Hartree
5	CR(1)C8 s(100.00%)	1.999994013	-	-10.399007586 Hartree
6	CR(1)C9 s(100.00%)	1.999994320	-	-10.350429364 Hartree
7	BD(1)C1(C2) 1s(26.97%)p2.71(72.96%)d0.00(0.07%)	0.924836173	-	-0.226262397 Hartree
8	BD(1)C2(C1) 2s(30.07%)p2.32(69.89%)d0.00(0.04%)	1.067596087	-	-0.286650389 Hartree
9	BD(1)C1(H17) 1s(24.29%)p3.11(75.63%)d0.00(0.08%)	1.259036138	-	-0.286320337 Hartree
10	BD(1)H17(C1) 17s(100.00%)	0.725959303	-	-0.044706196 Hartree
11	BD(1)C1(H18) 1s(24.40%)p3.09(75.52%)d0.00(0.08%)	1.247070838	-	-0.287126208 Hartree
12	BD(1)H18(C1) 18s(100.00%)	0.746701325	-	-0.058611404 Hartree
13	BD(1)C1(H19) 1s(24.31%)p3.11(75.61%)d0.00(0.08%)	1.265932730	-	-0.285241358 Hartree
14	BD(1)H19(C1) 19s(100.00%)	0.723263924	-	-0.040454251 Hartree
15	BD(1)C2(C3) 2s(18.67%)p4.35(81.24%)d0.00(0.09%)	0.957701844	-	-0.304156168 Hartree
16	BD(1)C3(C2) 3s(23.41%)p3.27(76.51%)d0.00(0.08%)	0.849456971	-	-0.296350005 Hartree
17	BD(1)C2(C7) 2s(27.48%)p2.64(72.44%)d0.00(0.08%)	0.990736434	-	-0.263760230 Hartree
18	BD(1)C7(C2) 7s(36.53%)p1.74(63.41%)d0.00(0.07%)	1.015939798	-	-0.275424087 Hartree
19	BD(1)C2(H16) 2s(23.74%)p3.21(76.18%)d0.00(0.08%)	1.287775566	-	-0.333908611 Hartree
20	BD(1)H16(C2) 16s(100.00%)	0.687076979	-	-0.052922989 Hartree
21	BD(1)C3(H4) 3s(27.54%)p2.63(72.37%)d0.00(0.09%)	1.269605249	-	-0.326738073 Hartree
22	BD(1)H4(C3) 4s(100.00%)	0.723087872	-	-0.064936144 Hartree
23	BD(1)C3(H5) 3s(22.01%)p3.54(77.91%)d0.00(0.08%)	1.262774412	-	-0.316975497 Hartree
24	BD(1)H5(C3) 5s(100.00%)	0.685640900	-	-0.054322471 Hartree
25	BD(1)C3(H6) 3s(26.92%)p2.71(72.99%)d0.00(0.09%)	1.268530760	-	-0.324351060 Hartree
26	BD(1)H6(C3) 6s(100.00%)	0.731564188	-	-0.066137585 Hartree
27	BD(1)C7(C8) 7s(35.30%)p1.83(64.64%)d0.00(0.06%)	1.021848522	-	-0.285558205 Hartree
28	BD(1)C8(C7) 8s(27.03%)p2.70(72.89%)d0.00(0.08%)	0.984475329	-	-0.265078557 Hartree
29	BD(1)C7(H15) 7s(27.92%)p2.58(71.97%)d0.00(0.10%)	1.273668994	-	-0.369633856 Hartree
30	BD(1)H15(C7) 15s(100.00%)	0.723075297	-	-0.096718695 Hartree
31	BD(1)C8(C9) 8s(28.97%)p2.45(71.00%)d0.00(0.04%)	1.063397965	-	-0.281465181 Hartree
32	BD(1)C9(C8) 9s(26.07%)p2.83(73.87%)d0.00(0.06%)	0.911717707	-	-0.226589803 Hartree
33	BD(1)C8(H13) 8s(24.91%)p3.01(75.01%)d0.00(0.08%)	1.277460699	-	-0.327607190 Hartree
34	BD(1)H13(C8) 13s(100.00%)	0.710633275	-	-0.062622164 Hartree
35	BD(1)C8(H14) 8s(19.14%)p4.22(80.75%)d0.01(0.11%)	1.224350297	-	-0.338479171 Hartree
36	BD(1)H14(C8) 14s(100.00%)	0.654945094	-	-0.103615051 Hartree
37	BD(1)C9(H10) 9s(24.74%)p3.04(75.18%)d0.00(0.08%)	1.267783593	-	-0.278062441 Hartree
38	BD(1)H10(C9) 10s(100.00%)	0.721852464	-	-0.028464966 Hartree
39	BD(1)C9(H11) 9s(24.61%)p3.06(75.31%)d0.00(0.08%)	1.250012073	-	-0.280224800 Hartree
40	BD(1)H11(C9) 11s(100.00%)	0.744894011	-	-0.048782427 Hartree
41	BD(1)C9(H12) 9s(24.57%)p3.07(75.34%)d0.00(0.08%)	1.251049588	-	-0.279537973 Hartree
42	BD(1)H12(C9) 12s(100.00%)	0.740988208	-	-0.044624372 Hartree
43	RY(1)C1 s(3.93%)p23.29(91.50%)d1.16(4.57%)	0.440274074	-	-0.327774073 Hartree
44	RY(2)C1 s(0.00%)p1.00(93.10%)d0.07(6.90%)	0.002700407	-	0.637750470 Hartree
45	RY(3)C1 s(23.34%)p3.25(75.79%)d0.04(0.86%)	0.002214043	-	0.673279784 Hartree
46	RY(4)C1 s(56.28%)p0.28(15.63%)d0.50(28.08%)	0.000310792	-	0.585833054 Hartree
47	RY(5)C1 s(4.01%)p1.72(6.90%)d22.23(89.09%)	0.000111023	-	1.648957452 Hartree
48	RY(6)C1 s(1.61%)p2.14(3.45%)d58.88(94.93%)	0.000024349	-	1.681867951 Hartree
49	RY(7)C1 s(4.06%)p0.53(2.14%)d23.07(93.80%)	0.000007592	-	1.797569707 Hartree
50	RY(8)C1 s(9.31%)p0.20(1.83%)d9.54(88.86%)	0.000003213	-	1.818105078 Hartree
51	RY(9)C1 s(45.49%)p0.05(2.12%)d1.15(52.39%)	0.000000763	-	1.819858794 Hartree
52	RY(10)C1 s(51.98%)p0.15(7.81%)d0.77(40.20%)	0.000000312	-	2.796138116 Hartree
53	RY(1)C2 s(1.26%)p73.32(92.68%)d4.79(6.05%)	0.000000100	-	2.551087997 Hartree
54	RY(2)C2 s(1.35%)p66.92(90.53%)d6.00(8.11%)	0.005132270	-	0.943715272 Hartree
55	RY(3)C2 s(3.46%)p17.68(61.10%)d10.26(35.44%)	0.001280531	-	0.631284803 Hartree
56	RY(4)C2 s(47.06%)p0.10(4.94%)d1.02(48.00%)	0.000930033	-	0.970640442 Hartree
57	RY(5)C2 s(0.81%)p0.84(0.68%)d99.99(98.50%)	0.000723090	-	1.603820838 Hartree
58	RY(6)C2 s(1.42%)p20.40(28.88%)d49.22(69.70%)	0.000368762	-	1.865960169 Hartree
59	RY(7)C2 s(26.94%)p0.06(1.63%)d2.65(71.43%)	0.000261511	-	1.427244990 Hartree
60	RY(8)C2 s(37.46%)p0.21(8.00%)d1.46(54.53%)	0.000113166	-	2.034742437 Hartree
61	RY(9)C2 s(4.60%)p1.69(7.78%)d19.03(87.61%)	0.000077391	-	2.537046428 Hartree
62	RY(10)C2 s(75.67%)p0.05(4.01%)d0.27(20.32%)	0.000014037	-	1.955113441 Hartree
63	RY(1)C3 s(1.16%)p74.16(86.32%)d10.75(12.52%)	0.000002726	-	2.780527368 Hartree
64	RY(2)C3 s(23.75%)p2.59(61.59%)d0.62(14.67%)	0.001646817	-	0.746371365 Hartree
65	RY(3)C3 s(54.50%)p0.37(20.34%)d0.46(25.17%)	0.001427616	-	0.902680373 Hartree
66	RY(4)C3 s(3.50%)p20.27(70.85%)d7.34(25.65%)	0.000445508	-	1.257883319 Hartree
67	RY(5)C3 s(14.83%)p2.22(32.93%)d3.52(52.25%)	0.000114785	-	0.776569628 Hartree
68	RY(6)C3 s(0.19%)p19.62(3.70%)d99.99(96.12%)	0.000029427	-	1.317583213 Hartree
69	RY(7)C3 s(7.88%)p0.46(3.63%)d11.22(88.49%)	0.000016105	-	1.621226986 Hartree
70	RY(8)C3 s(0.15%)p37.11(5.54%)d99.99(94.31%)	0.000005072	-	1.948445651 Hartree
71	RY(9)C3 s(85.15%)p0.02(2.07%)d0.15(12.78%)	0.000004045	-	1.775933694 Hartree
72	RY(10)C3 s(9.01%)p1.47(13.27%)d8.63(77.72%)	0.000000323	-	3.553426161 Hartree
73	RY(1)H4 s(100.00%)	0.000000955	-	1.751691787 Hartree
74	RY(1)H5 s(100.00%)	0.000491942	-	0.472538566 Hartree
75	RY(1)H6 s(100.00%)	0.000510881	-	0.481058472 Hartree
76	RY(1)C7 s(6.67%)p12.16(81.13%)d1.83(12.20%)	0.000657017	-	0.499047609 Hartree
77	RY(2)C7 s(8.62%)p10.04(86.56%)d0.56(4.82%)	0.004037875	-	0.967819110 Hartree
78	RY(3)C7 s(31.01%)p0.18(5.70%)d2.04(63.29%)	0.001764264	-	0.663764127 Hartree
79	RY(4)C7 s(47.98%)p0.13(6.08%)d0.96(45.95%)	0.001362290	-	1.476627152 Hartree
80	RY(5)C7 s(0.30%)p99.99(53.04%)d99.99(46.66%)	0.000629922	-	1.505022237 Hartree
81	RY(6)C7 s(2.81%)p14.32(40.20%)d20.29(56.99%)	0.000359365	-	1.157340786 Hartree
82	RY(7)C7 s(5.18%)p2.47(12.78%)d15.85(82.04%)	0.000116687	-	1.284505143 Hartree
83	RY(8)C7 s(18.50%)p0.23(4.33%)d4.17(77.17%)	0.000056698	-	1.689268103 Hartree
84	RY(9)C7 s(13.05%)p0.40(5.26%)d6.26(81.69%)	0.000016171	-	2.039463556 Hartree
85	RY(10)C7 s(65.94%)p0.08(5.13%)d0.44(28.92%)	0.000013998	-	1.922765840 Hartree
86	RY(1)C8 s(1.63%)p57.18(93.37%)d3.06(5.00%)	0.000000941	-	3.287052242 Hartree
87	RY(2)C8 s(5.00%)p15.91(79.59%)d3.08(15.41%)	0.004253920	-	0.758798459 Hartree
88	RY(3)C8 s(3.51%)p17.60(61.80%)d9.88(34.69%)	0.001085092	-	0.766891278 Hartree
89	RY(4)C8 s(27.71%)p0.67(18.47%)d1.94(53.82%)	0.000873260	-	0.994626065 Hartree
90	RY(5)C8 s(6.56%)p2.78(18.21%)d11.47(75.23%)	0.000371195	-	1.455880411 Hartree
91	RY(6)C8 s(59.68%)p0.03(2.03%)d0.64(38.28%)	0.000168103	-	1.563068147 Hartree
92	RY(7)C8 s(4.22%)p4.22(17.81%)d18.46(77.97%)	0.000094868	-	2.497331091 Hartree
93	RY(8)C8 s(2.07%)p1.22(2.52%)d46.07(95.41%)	0.000014257	-	1.616875275 Hartree
94	RY(9)C8 s(40.27%)p0.13(5.25%)d1.35(54.47%)	0.000004960	-	1.884817273 Hartree
95	RY(10)C8 s(49.29%)p0.03(1.30%)d1.00(49.42%)	0.000001680	-	1.868254591 Hartree
96	RY(1)C9 s(2.55%)p35.99(91.81%)d2.21(5.64%)	0.000001063	-	2.856281215 Hartree
97	RY(2)C9 s(0.05%)p99.99(89.80%)d99.99(10.15%)	0.002271056	-	0.630956153 Hartree
98	RY(3)C9 s(10.40%)p7.32(76.12%)d1.30(13.48%)	0.001864142	-	0.681193678 Hartree
99	RY(4)C9 s(67.30%)p0.23(15.68%)d0.25(17.02%)	0.000168398	-	0.826417146 Hartree
100	RY(5)C9 s(18.58%)p0.46(8.60%)d3.92(72.83%)	0.000079638	-	1.338456613 Hartree
101	RY(6)C9 s(12.73%)p0.16(2.07%)d6.69(85.20%)	0.000006961	-	1.556401582 Hartree
102	RY(7)C9 s(19.86%)p0.35(6.99%)d3.68(73.15%)	0.000002703	-	2.002604413 Hartree
103	RY(8)C9 s(12.63%)p0.17(2.15%)d6.75(85.22%)	0.000000452	-	2.191252144 Hartree
104	RY(9)C9 s(55.19%)p0.11(6.14%)d0.70(38.67%)	0.000001138	-	1.992141701 Hartree
105	RY(10)C9 s(0.73%)p1.30(0.95%)d99.99(98.32%)	0.000000209	-	2.916801571 Hartree
106	RY(1)H10 s(100.00%)	0.000000067	-	1.776438511 Hartree
107	RY(1)H11 s(100.00%)	0.000459892	-	0.503800435 Hartree
108	RY(1)H12 s(100.00%)	0.000670793	-	0.512013106 Hartree
109	RY(1)H13 s(100.00%)	0.000606294	-	0.507867088 Hartree
110	RY(1)H14 s(100.00%)	0.000972289	-	0.518391157 Hartree
111	RY(1)H15 s(100.00%)	0.001049880	-	0.504405517 Hartree
112	RY(1)H16 s(100.00%)	0.001247183	-	0.406256295 Hartree
113	RY(1)H17 s(100.00%)	0.001470532	-	0.446268180 Hartree
114	RY(1)H18 s(100.00%)	0.000476445	-	0.501488519 Hartree
115	RY(1)H19 s(100.00%)	0.000625087	-	0.551686424 Hartree
116		0.000493525	-	0.511344171 Hartree

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy	Actions
1	CR(1)C1	1	1.999994285	-	-10.354220991 Hartree
2	CR(1)C2	2	1.999993487	-	-10.416171336 Hartree
3	CR(1)C3	3	1.999993972	-	-10.397143964 Hartree
4	CR(1)C7	4	1.999995346	-	-10.485939946 Hartree
5	CR(1)C8	5	1.999994013	-	-10.399007586 Hartree
6	CR(1)C9	6	1.999994320	-	-10.350429364 Hartree
7	BD(1)C1-C2	7, 8	1.978879583	-	-0.717363486 Hartree
8	BD(1)C1-H17	9, 10	1.980712145	-	-0.632125037 Hartree
9	BD(1)C1-H18	11, 12	1.988169301	-	-0.638075146 Hartree
10	BD(1)C1-H19	13, 14	1.985289396	-	-0.630249208 Hartree
11	BD(1)C2-C3	15, 16	1.792560502	-	-0.664408453 Hartree
12	BD(1)C2-C7	17, 18	1.984505899	-	-0.807308386 Hartree
13	BD(1)C2-H16	19, 20	1.957372295	-	-0.668509272 Hartree
14	BD(1)C3-H4	21, 22	1.988497124	-	-0.674737114 Hartree
15	BD(1)C3-H5	23, 24	1.941577113	-	-0.653952057 Hartree
16	BD(1)C3-H6	25, 26	1.994441444	-	-0.672772126 Hartree
17	BD(1)C7-C8	27, 28	1.987806491	-	-0.797532554 Hartree
18	BD(1)C7-H15	29, 30	1.982154481	-	-0.724950063 Hartree
19	BD(1)C8-C9	31, 32	1.968827720	-	-0.701261242 Hartree
20	BD(1)C8-H13	33, 34	1.973252224	-	-0.667830087 Hartree
21	BD(1)C8-H14	35, 36	1.867812431	-	-0.652639383 Hartree
22	BD(1)C9-H10	37, 38	1.986297196	-	-0.624308504 Hartree
23	BD(1)C9-H11	39, 40	1.990117353	-	-0.630872789 Hartree
24	BD(1)C9-H12	41, 42	1.986868625	-	-0.629048069 Hartree
25	LV(1)C7	41, 42	0.440274074	-	-0.327774073 Hartree
26	BD*(1)C1-C2		0.013552677	-	0.204450700 Hartree
27	BD*(1)C1-H17		0.004283295	-	0.301098504 Hartree
28	BD*(1)C1-H18		0.005602862	-	0.292337534 Hartree
29	BD*(1)C1-H19		0.003907258	-	0.304553599 Hartree
30	BD*(1)C2-C3		0.014598314	-	0.063902280 Hartree
31	BD*(1)C2-C7		0.022170333	-	0.268124068 Hartree
32	BD*(1)C2-H16		0.017480250	-	0.281677672 Hartree
33	BD*(1)C3-H4		0.004195997	-	0.283062897 Hartree
34	BD*(1)C3-H5		0.006838199	-	0.282654090 Hartree
35	BD*(1)C3-H6		0.005653505	-	0.282283481 Hartree
36	BD*(1)C7-C8		0.018517361	-	0.246895792 Hartree
37	BD*(1)C7-H15		0.014589811	-	0.258597512 Hartree
38	BD*(1)C8-C9		0.006287952	-	0.193206258 Hartree
39	BD*(1)C8-H13		0.014841750	-	0.277600733 Hartree
40	BD*(1)C8-H14		0.011482960	-	0.210545161 Hartree
41	BD*(1)C9-H10		0.003338861	-	0.317781097 Hartree
42	BD*(1)C9-H11		0.004788730	-	0.301865562 Hartree
43	BD*(1)C9-H12		0.005169171	-	0.304885724 Hartree
44	RY(1)C1	43	0.002700407	-	0.637750470 Hartree
45	RY(2)C1	44	0.002214043	-	0.673279784 Hartree
46	RY(3)C1	45	0.000310792	-	0.585833054 Hartree
47	RY(4)C1	46	0.000111023	-	1.648957452 Hartree
48	RY(5)C1	47	0.000024349	-	1.681867951 Hartree
49	RY(6)C1	48	0.000007592	-	1.797569707 Hartree
50	RY(7)C1	49	0.000003213	-	1.818105078 Hartree
51	RY(8)C1	50	0.000000763	-	1.819858794 Hartree
52	RY(9)C1	51	0.000000312	-	2.796138116 Hartree
53	RY(10)C1	52	0.000000100	-	2.551087997 Hartree
54	RY(1)C2	53	0.005132270	-	0.943715272 Hartree
55	RY(2)C2	54	0.001280531	-	0.631284803 Hartree
56	RY(3)C2	55	0.000930033	-	0.970640442 Hartree
57	RY(4)C2	56	0.000723090	-	1.603820838 Hartree
58	RY(5)C2	57	0.000368762	-	1.865960169 Hartree
59	RY(6)C2	58	0.000261511	-	1.427244990 Hartree
60	RY(7)C2	59	0.000113166	-	2.034742437 Hartree
61	RY(8)C2	60	0.000077391	-	2.537046428 Hartree
62	RY(9)C2	61	0.000014037	-	1.955113441 Hartree
63	RY(10)C2	62	0.000002726	-	2.780527368 Hartree
64	RY(1)C3	63	0.001646817	-	0.746371365 Hartree
65	RY(2)C3	64	0.001427616	-	0.902680373 Hartree
66	RY(3)C3	65	0.000445508	-	1.257883319 Hartree
67	RY(4)C3	66	0.000114785	-	0.776569628 Hartree
68	RY(5)C3	67	0.000029427	-	1.317583213 Hartree
69	RY(6)C3	68	0.000016105	-	1.621226986 Hartree
70	RY(7)C3	69	0.000005072	-	1.948445651 Hartree
71	RY(8)C3	70	0.000004045	-	1.775933694 Hartree
72	RY(9)C3	71	0.000000323	-	3.553426161 Hartree
73	RY(10)C3	72	0.000000955	-	1.751691787 Hartree
74	RY(1)H4	73	0.000491942	-	0.472538566 Hartree
75	RY(1)H5	74	0.000510881	-	0.481058472 Hartree
76	RY(1)H6	75	0.000657017	-	0.499047609 Hartree
77	RY(1)C7	76	0.004037875	-	0.967819110 Hartree
78	RY(2)C7	77	0.001764264	-	0.663764127 Hartree
79	RY(3)C7	78	0.001362290	-	1.476627152 Hartree
80	RY(4)C7	79	0.000629922	-	1.505022237 Hartree
81	RY(5)C7	80	0.000359365	-	1.157340786 Hartree
82	RY(6)C7	81	0.000116687	-	1.284505143 Hartree
83	RY(7)C7	82	0.000056698	-	1.689268103 Hartree
84	RY(8)C7	83	0.000016171	-	2.039463556 Hartree
85	RY(9)C7	84	0.000013998	-	1.922765840 Hartree
86	RY(10)C7	85	0.000000941	-	3.287052242 Hartree
87	RY(1)C8	86	0.004253920	-	0.758798459 Hartree
88	RY(2)C8	87	0.001085092	-	0.766891278 Hartree
89	RY(3)C8	88	0.000873260	-	0.994626065 Hartree
90	RY(4)C8	89	0.000371195	-	1.455880411 Hartree
91	RY(5)C8	90	0.000168103	-	1.563068147 Hartree
92	RY(6)C8	91	0.000094868	-	2.497331091 Hartree
93	RY(7)C8	92	0.000014257	-	1.616875275 Hartree
94	RY(8)C8	93	0.000004960	-	1.884817273 Hartree
95	RY(9)C8	94	0.000001680	-	1.868254591 Hartree
96	RY(10)C8	95	0.000001063	-	2.856281215 Hartree
97	RY(1)C9	96	0.002271056	-	0.630956153 Hartree
98	RY(2)C9	97	0.001864142	-	0.681193678 Hartree
99	RY(3)C9	98	0.000168398	-	0.826417146 Hartree
100	RY(4)C9	99	0.000079638	-	1.338456613 Hartree
101	RY(5)C9	100	0.000006961	-	1.556401582 Hartree
102	RY(6)C9	101	0.000002703	-	2.002604413 Hartree
103	RY(7)C9	102	0.000000452	-	2.191252144 Hartree
104	RY(8)C9	103	0.000001138	-	1.992141701 Hartree
105	RY(9)C9	104	0.000000209	-	2.916801571 Hartree
106	RY(10)C9	105	0.000000067	-	1.776438511 Hartree
107	RY(1)H10	106	0.000459892	-	0.503800435 Hartree
108	RY(1)H11	107	0.000670793	-	0.512013106 Hartree
109	RY(1)H12	108	0.000606294	-	0.507867088 Hartree
110	RY(1)H13	109	0.000972289	-	0.518391157 Hartree
111	RY(1)H14	110	0.001049880	-	0.504405517 Hartree
112	RY(1)H15	111	0.001247183	-	0.406256295 Hartree
113	RY(1)H16	112	0.001470532	-	0.446268180 Hartree
114	RY(1)H17	113	0.000476445	-	0.501488519 Hartree
115	RY(1)H18	114	0.000625087	-	0.551686424 Hartree
116	RY(1)H19	115	0.000493525	-	0.511344171 Hartree

ARSENIC FOR SMELTER FUMES HAVE I BEEN NAMED, I AM AN EVIL POISONOUS SMOKE... BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS