WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C7H12
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-273.968018643 Hartree
Dipole Moment	0.2152 Debye
Server	batch (522407)
CPU time	154.8 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	4.4693538	0.14908159564
b	2.2450850	0.07488797467
c	1.6054100	0.05355071341

Display Range		- / 129
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-10.18006 Hartree
2	-	2	-10.17840 Hartree
3	-	2	-10.17775 Hartree
4	-	2	-10.17565 Hartree
5	-	2	-10.17508 Hartree
6	-	2	-10.17411 Hartree
7	-	2	-10.16860 Hartree
8	-	2	-0.82704 Hartree
9	-	2	-0.75740 Hartree
10	-	2	-0.73188 Hartree
11	-	2	-0.67173 Hartree
12	-	2	-0.61099 Hartree
13	-	2	-0.58060 Hartree
14	-	2	-0.49859 Hartree
15	-	2	-0.46802 Hartree
16	-	2	-0.43896 Hartree
17	-	2	-0.42207 Hartree
18	-	2	-0.42079 Hartree
19	-	2	-0.40138 Hartree
20	-	2	-0.38512 Hartree
21	-	2	-0.36664 Hartree
22	-	2	-0.36376 Hartree
23	-	2	-0.35488 Hartree
24	-	2	-0.32125 Hartree
25	-	2	-0.30909 Hartree
26	-	2	-0.29695 Hartree
27	-	2	-0.22437 Hartree
28	-	0	0.03651 Hartree
29	-	0	0.09246 Hartree
30	-	0	0.11779 Hartree
31	-	0	0.13157 Hartree
32	-	0	0.13452 Hartree
33	-	0	0.15652 Hartree
34	-	0	0.17050 Hartree
35	-	0	0.17223 Hartree
36	-	0	0.17919 Hartree
37	-	0	0.18661 Hartree
38	-	0	0.18790 Hartree
39	-	0	0.19841 Hartree
40	-	0	0.20736 Hartree
41	-	0	0.21789 Hartree
42	-	0	0.25202 Hartree
43	-	0	0.26695 Hartree
44	-	0	0.27541 Hartree
45	-	0	0.28069 Hartree
46	-	0	0.34738 Hartree
47	-	0	0.44714 Hartree
48	-	0	0.51199 Hartree
49	-	0	0.52956 Hartree
50	-	0	0.53246 Hartree
51	-	0	0.55145 Hartree
52	-	0	0.56490 Hartree
53	-	0	0.57341 Hartree
54	-	0	0.58907 Hartree
55	-	0	0.62213 Hartree
56	-	0	0.64027 Hartree
57	-	0	0.65795 Hartree
58	-	0	0.67846 Hartree
59	-	0	0.70667 Hartree
60	-	0	0.72067 Hartree
61	-	0	0.73707 Hartree
62	-	0	0.75354 Hartree
63	-	0	0.78683 Hartree
64	-	0	0.79530 Hartree
65	-	0	0.82537 Hartree
66	-	0	0.84975 Hartree
67	-	0	0.85480 Hartree
68	-	0	0.86556 Hartree
69	-	0	0.88358 Hartree
70	-	0	0.90145 Hartree
71	-	0	0.91034 Hartree
72	-	0	0.91948 Hartree
73	-	0	0.93499 Hartree
74	-	0	0.94764 Hartree
75	-	0	0.95142 Hartree
76	-	0	0.96065 Hartree
77	-	0	0.96872 Hartree
78	-	0	0.98017 Hartree
79	-	0	1.02893 Hartree
80	-	0	1.11147 Hartree
81	-	0	1.17499 Hartree
82	-	0	1.18558 Hartree
83	-	0	1.26966 Hartree
84	-	0	1.38782 Hartree
85	-	0	1.43035 Hartree
86	-	0	1.45262 Hartree
87	-	0	1.48760 Hartree
88	-	0	1.50387 Hartree
89	-	0	1.63628 Hartree
90	-	0	1.64346 Hartree
91	-	0	1.69308 Hartree
92	-	0	1.75696 Hartree
93	-	0	1.82472 Hartree
94	-	0	1.83863 Hartree
95	-	0	1.86691 Hartree
96	-	0	1.89852 Hartree
97	-	0	1.91780 Hartree
98	-	0	1.93874 Hartree
99	-	0	1.95317 Hartree
100	-	0	1.96703 Hartree
101	-	0	1.98303 Hartree
102	-	0	2.00932 Hartree
103	-	0	2.12725 Hartree
104	-	0	2.14905 Hartree
105	-	0	2.16228 Hartree
106	-	0	2.19434 Hartree
107	-	0	2.23652 Hartree
108	-	0	2.27072 Hartree
109	-	0	2.33815 Hartree
110	-	0	2.35535 Hartree
111	-	0	2.38435 Hartree
112	-	0	2.40103 Hartree
113	-	0	2.41255 Hartree
114	-	0	2.46018 Hartree
115	-	0	2.50175 Hartree
116	-	0	2.57389 Hartree
117	-	0	2.57793 Hartree
118	-	0	2.67816 Hartree
119	-	0	2.70294 Hartree
120	-	0	2.72460 Hartree
121	-	0	2.94528 Hartree
122	-	0	3.05889 Hartree
123	-	0	4.11686 Hartree
124	-	0	4.19713 Hartree
125	-	0	4.20932 Hartree
126	-	0	4.31694 Hartree
127	-	0	4.44421 Hartree
128	-	0	4.49032 Hartree
129	-	0	4.61581 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.45870
2	C	-0.45720
3	C	-0.48142
4	C	-0.02229
5	C	-0.22943
6	C	-0.48474
7	H	0.24327
8	H	0.23769
9	H	0.22260
10	C	-0.69051
11	H	0.23660
12	H	0.23499
13	H	0.23560
14	H	0.24079
15	H	0.23792
16	H	0.22945
17	H	0.23836
18	H	0.22907
19	H	0.23795

Display Range		- / 129
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994252	-10.175065987 Hartree
2	C1 Val(2s)	1.038891105	-0.150241229 Hartree
3	C1 Ryd(3s)	0.000542638	1.446953567 Hartree
4	C1 Ryd(4s)	0.000039582	4.298911768 Hartree
5	C1 Val(2p)	1.186734551	-0.060530992 Hartree
6	C1 Ryd(3p)	0.003684605	0.821449687 Hartree
7	C1 Val(2p)	1.027120035	-0.031991641 Hartree
8	C1 Ryd(3p)	0.001300324	0.631614586 Hartree
9	C1 Val(2p)	1.194349588	-0.062606298 Hartree
10	C1 Ryd(3p)	0.001982178	0.745829815 Hartree
11	C1 Ryd(3d)	0.000554062	2.114366941 Hartree
12	C1 Ryd(3d)	0.000347480	1.965684050 Hartree
13	C1 Ryd(3d)	0.000469110	2.041624222 Hartree
14	C1 Ryd(3d)	0.001138134	2.167828546 Hartree
15	C1 Ryd(3d)	0.001547670	2.211904191 Hartree
16	C2 Cor(1s)	1.999994215	-10.175591854 Hartree
17	C2 Val(2s)	1.037560562	-0.149881246 Hartree
18	C2 Ryd(3s)	0.000566142	1.447053338 Hartree
19	C2 Ryd(4s)	0.000039467	4.308534019 Hartree
20	C2 Val(2p)	1.056322496	-0.037431382 Hartree
21	C2 Ryd(3p)	0.001673451	0.659542990 Hartree
22	C2 Val(2p)	1.153324196	-0.054927067 Hartree
23	C2 Ryd(3p)	0.003324138	0.789228890 Hartree
24	C2 Val(2p)	1.198179784	-0.063809108 Hartree
25	C2 Ryd(3p)	0.002177168	0.757841025 Hartree
26	C2 Ryd(3d)	0.000872374	2.115895207 Hartree
27	C2 Ryd(3d)	0.000371732	1.984256077 Hartree
28	C2 Ryd(3d)	0.000459144	2.026298300 Hartree
29	C2 Ryd(3d)	0.000797824	2.175731734 Hartree
30	C2 Ryd(3d)	0.001539826	2.213612167 Hartree
31	C3 Cor(1s)	1.999994147	-10.178361965 Hartree
32	C3 Val(2s)	1.034913751	-0.145229639 Hartree
33	C3 Ryd(3s)	0.000580692	1.479957136 Hartree
34	C3 Ryd(4s)	0.000037775	4.323542076 Hartree
35	C3 Val(2p)	1.078824627	-0.042407489 Hartree
36	C3 Ryd(3p)	0.002368435	0.728974312 Hartree
37	C3 Val(2p)	1.127824060	-0.048689216 Hartree
38	C3 Ryd(3p)	0.001762161	0.638312782 Hartree
39	C3 Val(2p)	1.229023362	-0.073823531 Hartree
40	C3 Ryd(3p)	0.001932445	0.827622498 Hartree
41	C3 Ryd(3d)	0.000828927	2.154158433 Hartree
42	C3 Ryd(3d)	0.000611770	1.999990955 Hartree
43	C3 Ryd(3d)	0.001047044	2.066026138 Hartree
44	C3 Ryd(3d)	0.000633913	2.239493894 Hartree
45	C3 Ryd(3d)	0.001038107	2.150746840 Hartree
46	C4 Cor(1s)	1.999996670	-10.179999081 Hartree
47	C4 Val(2s)	0.892346691	-0.053941951 Hartree
48	C4 Ryd(3s)	0.000595058	1.029461557 Hartree
49	C4 Ryd(4s)	0.000060981	4.315768891 Hartree
50	C4 Val(2p)	1.048076534	0.006292774 Hartree
51	C4 Ryd(3p)	0.003207776	1.077184641 Hartree
52	C4 Val(2p)	1.072216241	0.016926653 Hartree
53	C4 Ryd(3p)	0.003158060	0.908627807 Hartree
54	C4 Val(2p)	0.996560312	-0.076155595 Hartree
55	C4 Ryd(3p)	0.002663012	0.712316096 Hartree
56	C4 Ryd(3d)	0.000874950	2.423849354 Hartree
57	C4 Ryd(3d)	0.000435274	1.936905234 Hartree
58	C4 Ryd(3d)	0.000745852	1.994623236 Hartree
59	C4 Ryd(3d)	0.000795620	2.410566349 Hartree
60	C4 Ryd(3d)	0.000552538	2.244706163 Hartree
61	C5 Cor(1s)	1.999996528	-10.168589017 Hartree
62	C5 Val(2s)	0.958834588	-0.070452192 Hartree
63	C5 Ryd(3s)	0.000683933	1.087375153 Hartree
64	C5 Ryd(4s)	0.000062740	4.207778722 Hartree
65	C5 Val(2p)	1.060355604	0.009385932 Hartree
66	C5 Ryd(3p)	0.003094124	0.904596089 Hartree
67	C5 Val(2p)	1.168247457	-0.005322121 Hartree
68	C5 Ryd(3p)	0.003197738	0.893267963 Hartree
69	C5 Val(2p)	1.029367128	-0.083541332 Hartree
70	C5 Ryd(3p)	0.001921991	0.646000035 Hartree
71	C5 Ryd(3d)	0.001136324	2.371523319 Hartree
72	C5 Ryd(3d)	0.000339437	1.940555900 Hartree
73	C5 Ryd(3d)	0.000613492	1.906843059 Hartree
74	C5 Ryd(3d)	0.000826903	2.345109894 Hartree
75	C5 Ryd(3d)	0.000754669	2.208604063 Hartree
76	C6 Cor(1s)	1.999994145	-10.177706112 Hartree
77	C6 Val(2s)	1.039947877	-0.147362043 Hartree
78	C6 Ryd(3s)	0.000549712	1.426119203 Hartree
79	C6 Ryd(4s)	0.000038254	4.345709722 Hartree
80	C6 Val(2p)	1.072362458	-0.035438537 Hartree
81	C6 Ryd(3p)	0.001534432	0.629015214 Hartree
82	C6 Val(2p)	1.136122492	-0.052377766 Hartree
83	C6 Ryd(3p)	0.002984916	0.710763768 Hartree
84	C6 Val(2p)	1.225143291	-0.070411392 Hartree
85	C6 Ryd(3p)	0.001910992	0.802916699 Hartree
86	C6 Ryd(3d)	0.000520457	2.103501929 Hartree
87	C6 Ryd(3d)	0.000711132	1.971745181 Hartree
88	C6 Ryd(3d)	0.001029128	2.118989586 Hartree
89	C6 Ryd(3d)	0.000882418	2.252311399 Hartree
90	C6 Ryd(3d)	0.001007803	2.138148196 Hartree
91	H7 Val(1s)	0.755466561	0.110663322 Hartree
92	H7 Ryd(2s)	0.001267368	0.667673923 Hartree
93	H8 Val(1s)	0.760652757	0.104292648 Hartree
94	H8 Ryd(2s)	0.001656017	0.680607328 Hartree
95	H9 Val(1s)	0.776065203	0.114283725 Hartree
96	H9 Ryd(2s)	0.001333627	0.628991637 Hartree
97	C10 Cor(1s)	1.999994476	-10.174074971 Hartree
98	C10 Val(2s)	1.101481698	-0.171710232 Hartree
99	C10 Ryd(3s)	0.000231874	1.300923319 Hartree
100	C10 Ryd(4s)	0.000024249	4.259512391 Hartree
101	C10 Val(2p)	1.094326303	-0.044358599 Hartree
102	C10 Ryd(3p)	0.000780148	0.543782684 Hartree
103	C10 Val(2p)	1.249453536	-0.076634796 Hartree
104	C10 Ryd(3p)	0.002634132	0.699361039 Hartree
105	C10 Val(2p)	1.237186558	-0.077713553 Hartree
106	C10 Ryd(3p)	0.000205707	0.650888313 Hartree
107	C10 Ryd(3d)	0.000676299	2.090890623 Hartree
108	C10 Ryd(3d)	0.000697940	1.935086828 Hartree
109	C10 Ryd(3d)	0.001051713	2.035430672 Hartree
110	C10 Ryd(3d)	0.000888876	2.204222595 Hartree
111	C10 Ryd(3d)	0.000881430	2.110005328 Hartree
112	H11 Val(1s)	0.762451996	0.108007269 Hartree
113	H11 Ryd(2s)	0.000949252	0.676886631 Hartree
114	H12 Val(1s)	0.763728780	0.098501484 Hartree
115	H12 Ryd(2s)	0.001277038	0.678777004 Hartree
116	H13 Val(1s)	0.763131261	0.098309774 Hartree
117	H13 Ryd(2s)	0.001269040	0.675956546 Hartree
118	H14 Val(1s)	0.757721654	0.106139444 Hartree
119	H14 Ryd(2s)	0.001490774	0.679962886 Hartree
120	H15 Val(1s)	0.760310731	0.101310873 Hartree
121	H15 Ryd(2s)	0.001773651	0.686324059 Hartree
122	H16 Val(1s)	0.768866395	0.108114564 Hartree
123	H16 Ryd(2s)	0.001681808	0.681052635 Hartree
124	H17 Val(1s)	0.760401790	0.114769436 Hartree
125	H17 Ryd(2s)	0.001239677	0.659968784 Hartree
126	H18 Val(1s)	0.769218584	0.108416267 Hartree
127	H18 Ryd(2s)	0.001707088	0.681015511 Hartree
128	H19 Val(1s)	0.760844391	0.115299848 Hartree
129	H19 Ryd(2s)	0.001202840	0.660295899 Hartree

Display Range		- / 129
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994252	-10.175065987 Hartree
2	CR(1)C2 s(100.00%)	1.999994215	-10.175591854 Hartree
3	CR(1)C3 s(100.00%)	1.999994147	-10.178361965 Hartree
4	CR(1)C4 s(100.00%)	1.999996670	-10.179999081 Hartree
5	CR(1)C5 s(100.00%)	1.999996528	-10.168589017 Hartree
6	CR(1)C6 s(100.00%)	1.999994145	-10.177706112 Hartree
7	CR(1)C10 s(100.00%)	1.999994476	-10.174074971 Hartree
8	BD(1)C1(C2) 1s(27.04%)p2.70(72.91%)d0.00(0.05%)	0.999536885	-0.048486200 Hartree
9	BD(1)C2(C1) 2s(27.10%)p2.69(72.85%)d0.00(0.05%)	1.001460937	-0.049238671 Hartree
10	BD(1)C1(C6) 1s(26.85%)p2.72(73.10%)d0.00(0.05%)	0.992687534	-0.047046128 Hartree
11	BD(1)C6(C1) 6s(27.46%)p2.64(72.50%)d0.00(0.05%)	1.004641877	-0.049998603 Hartree
12	BD(1)C1(H18) 1s(22.59%)p3.42(77.32%)d0.00(0.09%)	1.227310248	-0.097362137 Hartree
13	BD(1)H18(C1) 18s(100.00%)	0.769212214	0.110096869 Hartree
14	BD(1)C1(H19) 1s(23.47%)p3.26(76.44%)d0.00(0.09%)	1.232876410	-0.096255126 Hartree
15	BD(1)H19(C1) 19s(100.00%)	0.760842397	0.116246317 Hartree
16	BD(1)C2(C3) 2s(26.87%)p2.72(73.08%)d0.00(0.05%)	0.988544077	-0.045789564 Hartree
17	BD(1)C3(C2) 3s(27.68%)p2.61(72.27%)d0.00(0.05%)	1.007779548	-0.051208573 Hartree
18	BD(1)C2(H16) 2s(22.55%)p3.43(77.36%)d0.00(0.09%)	1.227558503	-0.097911342 Hartree
19	BD(1)H16(C2) 16s(100.00%)	0.768860249	0.109765069 Hartree
20	BD(1)C2(H17) 2s(23.43%)p3.27(76.49%)d0.00(0.09%)	1.233180367	-0.096836118 Hartree
21	BD(1)H17(C2) 17s(100.00%)	0.760399720	0.115733392 Hartree
22	BD(1)C3(C4) 3s(27.71%)p2.61(72.24%)d0.00(0.06%)	1.004647889	-0.038824770 Hartree
23	BD(1)C4(C3) 4s(30.60%)p2.27(69.35%)d0.00(0.05%)	0.997815744	-0.032498408 Hartree
24	BD(1)C3(H14) 3s(22.58%)p3.42(77.33%)d0.00(0.08%)	1.232702268	-0.100973261 Hartree
25	BD(1)H14(C3) 14s(100.00%)	0.757716504	0.107656971 Hartree
26	BD(1)C3(H15) 3s(22.02%)p3.54(77.89%)d0.00(0.09%)	1.229713216	-0.103360238 Hartree
27	BD(1)H15(C3) 15s(100.00%)	0.760301581	0.103332506 Hartree
28	BD(1)C4(C5) 4s(38.09%)p1.62(61.86%)d0.00(0.06%)	1.014340826	0.047089343 Hartree
29	BD(1)C5(C4) 5s(39.08%)p1.56(60.85%)d0.00(0.07%)	0.985926071	0.063276281 Hartree
30	BD(2)C4(C5) 4s(0.00%)p1.00(99.92%)d0.00(0.07%)	0.996495557	-0.076981235 Hartree
31	BD(2)C5(C4) 5s(0.00%)p1.00(99.92%)d0.00(0.07%)	1.029338816	-0.084618675 Hartree
32	BD(1)C4(C10) 4s(31.23%)p2.20(68.72%)d0.00(0.05%)	1.003382428	-0.036735056 Hartree
33	BD(1)C10(C4) 10s(29.52%)p2.39(70.43%)d0.00(0.06%)	0.995264512	-0.038861632 Hartree
34	BD(1)C5(C6) 5s(32.70%)p2.06(67.24%)d0.00(0.06%)	0.987548776	-0.024444963 Hartree
35	BD(1)C6(C5) 6s(27.47%)p2.64(72.47%)d0.00(0.06%)	1.010093536	-0.038403530 Hartree
36	BD(1)C5(H9) 5s(28.15%)p2.55(71.77%)d0.00(0.08%)	1.219037258	-0.087611873 Hartree
37	BD(1)H9(C5) 9s(100.00%)	0.776059679	0.115753768 Hartree
38	BD(1)C6(H7) 6s(22.80%)p3.38(77.12%)d0.00(0.08%)	1.233626391	-0.099195596 Hartree
39	BD(1)H7(C6) 7s(100.00%)	0.755463620	0.111817575 Hartree
40	BD(1)C6(H8) 6s(22.26%)p3.49(77.65%)d0.00(0.09%)	1.229848153	-0.101264219 Hartree
41	BD(1)H8(C6) 8s(100.00%)	0.760644555	0.106208451 Hartree
42	BD(1)C10(H11) 10s(24.13%)p3.14(75.79%)d0.00(0.08%)	1.233399324	-0.103387748 Hartree
43	BD(1)H11(C10) 11s(100.00%)	0.762451493	0.108478520 Hartree
44	BD(1)C10(H12) 10s(23.19%)p3.31(76.73%)d0.00(0.08%)	1.229060999	-0.105694143 Hartree
45	BD(1)H12(C10) 12s(100.00%)	0.763725332	0.099737802 Hartree
46	BD(1)C10(H13) 10s(23.15%)p3.32(76.77%)d0.00(0.08%)	1.229206759	-0.105549533 Hartree
47	BD(1)H13(C10) 13s(100.00%)	0.763127933	0.099523959 Hartree
48	RY(1)C1 s(2.25%)p40.15(90.26%)d3.33(7.49%)	0.003690222	1.115183407 Hartree
49	RY(2)C1 s(3.59%)p20.05(72.06%)d6.78(24.35%)	0.001237702	1.035335786 Hartree
50	RY(3)C1 s(0.36%)p99.99(90.16%)d26.64(9.48%)	0.000666757	0.797926141 Hartree
51	RY(4)C1 s(75.46%)p0.08(5.82%)d0.25(18.72%)	0.000300162	1.705321924 Hartree
52	RY(5)C1 s(3.07%)p0.67(2.06%)d30.92(94.87%)	0.000199343	1.902168680 Hartree
53	RY(6)C1 s(10.66%)p0.89(9.49%)d7.49(79.85%)	0.000100868	2.215681318 Hartree
54	RY(7)C1 s(6.38%)p2.14(13.69%)d12.52(79.93%)	0.000080314	2.105831224 Hartree
55	RY(8)C1 s(6.54%)p0.52(3.43%)d13.76(90.02%)	0.000007401	1.919295999 Hartree
56	RY(9)C1 s(12.74%)p0.71(9.02%)d6.14(78.24%)	0.000006066	2.040582593 Hartree
57	RY(10)C1 s(78.99%)p0.05(4.23%)d0.21(16.77%)	0.000001145	3.592619734 Hartree
58	RY(1)C2 s(1.83%)p49.56(90.89%)d3.97(7.28%)	0.003778335	1.112786944 Hartree
59	RY(2)C2 s(3.71%)p19.50(72.26%)d6.49(24.03%)	0.001267188	1.033365585 Hartree
60	RY(3)C2 s(0.15%)p99.99(90.63%)d60.54(9.22%)	0.000714097	0.793671183 Hartree
61	RY(4)C2 s(78.90%)p0.08(6.09%)d0.19(15.01%)	0.000319402	1.671867191 Hartree
62	RY(5)C2 s(0.38%)p4.96(1.87%)d99.99(97.75%)	0.000201130	1.892841433 Hartree
63	RY(6)C2 s(2.39%)p2.79(6.67%)d38.07(90.94%)	0.000090439	2.145241098 Hartree
64	RY(7)C2 s(18.45%)p0.84(15.50%)d3.58(66.05%)	0.000080192	2.299124304 Hartree
65	RY(8)C2 s(8.55%)p0.43(3.66%)d10.27(87.79%)	0.000007338	2.133674357 Hartree
66	RY(9)C2 s(14.32%)p0.47(6.70%)d5.52(78.99%)	0.000005072	1.880042931 Hartree
67	RY(10)C2 s(71.37%)p0.08(5.97%)d0.32(22.67%)	0.000001227	3.499105613 Hartree
68	RY(1)C3 s(0.11%)p99.99(91.43%)d76.99(8.46%)	0.003181066	0.983305997 Hartree
69	RY(2)C3 s(5.46%)p14.05(76.68%)d3.27(17.86%)	0.001707714	1.094175174 Hartree
70	RY(3)C3 s(5.08%)p15.62(79.35%)d3.07(15.57%)	0.001005055	0.943752385 Hartree
71	RY(4)C3 s(15.69%)p0.14(2.19%)d5.23(82.11%)	0.000384883	1.915716292 Hartree
72	RY(5)C3 s(65.54%)p0.06(4.00%)d0.46(30.46%)	0.000230830	1.817540126 Hartree
73	RY(6)C3 s(6.61%)p1.86(12.32%)d12.27(81.07%)	0.000039518	2.037733368 Hartree
74	RY(7)C3 s(36.31%)p0.35(12.85%)d1.40(50.84%)	0.000019062	2.633952058 Hartree
75	RY(8)C3 s(12.11%)p0.08(0.97%)d7.18(86.93%)	0.000008895	2.276418987 Hartree
76	RY(9)C3 s(13.85%)p0.84(11.63%)d5.38(74.52%)	0.000005056	2.226116336 Hartree
77	RY(10)C3 s(39.25%)p0.23(8.84%)d1.32(51.91%)	0.000002068	2.664331307 Hartree
78	RY(1)C4 s(1.56%)p57.57(89.58%)d5.69(8.86%)	0.003626139	1.248096429 Hartree
79	RY(2)C4 s(2.70%)p31.94(86.34%)d4.05(10.96%)	0.003006321	0.936171380 Hartree
80	RY(3)C4 s(6.11%)p14.28(87.23%)d1.09(6.66%)	0.002752610	0.942583198 Hartree
81	RY(4)C4 s(13.11%)p0.06(0.77%)d6.57(86.12%)	0.000347462	2.234233833 Hartree
82	RY(5)C4 s(23.04%)p0.14(3.15%)d3.20(73.82%)	0.000222417	1.853637094 Hartree
83	RY(6)C4 s(50.56%)p0.09(4.49%)d0.89(44.96%)	0.000172456	2.226344149 Hartree
84	RY(7)C4 s(11.20%)p1.01(11.36%)d6.91(77.44%)	0.000073833	2.011037217 Hartree
85	RY(8)C4 s(6.97%)p1.88(13.13%)d11.47(79.90%)	0.000040130	1.872546404 Hartree
86	RY(9)C4 s(69.02%)p0.05(3.42%)d0.40(27.56%)	0.000010962	3.075055230 Hartree
87	RY(10)C4 s(15.82%)p0.04(0.69%)d5.28(83.49%)	0.000002015	2.646551632 Hartree
88	RY(1)C5 s(0.45%)p99.99(90.61%)d20.05(8.94%)	0.003894419	1.253017613 Hartree
89	RY(2)C5 s(2.73%)p31.09(84.98%)d4.49(12.29%)	0.001907837	0.818167283 Hartree
90	RY(3)C5 s(9.74%)p8.79(85.63%)d0.47(4.63%)	0.001288795	0.805901342 Hartree
91	RY(4)C5 s(70.41%)p0.08(5.84%)d0.34(23.75%)	0.000258739	1.475610333 Hartree
92	RY(5)C5 s(24.18%)p0.33(8.02%)d2.80(67.80%)	0.000130859	2.196181383 Hartree
93	RY(6)C5 s(0.40%)p31.81(12.61%)d99.99(86.99%)	0.000064375	1.833108161 Hartree
94	RY(7)C5 s(29.90%)p0.23(6.86%)d2.11(63.24%)	0.000021913	2.702950698 Hartree
95	RY(8)C5 s(7.45%)p0.23(1.70%)d12.20(90.85%)	0.000009960	2.092665211 Hartree
96	RY(9)C5 s(24.02%)p0.11(2.54%)d3.06(73.44%)	0.000006645	2.372478373 Hartree
97	RY(10)C5 s(30.79%)p0.05(1.43%)d2.20(67.78%)	0.000001667	2.945043319 Hartree
98	RY(1)C6 s(0.47%)p99.99(91.13%)d18.01(8.40%)	0.003099782	0.965660551 Hartree
99	RY(2)C6 s(3.51%)p22.02(77.37%)d5.44(19.12%)	0.001550840	1.055305807 Hartree
100	RY(3)C6 s(4.62%)p18.45(85.28%)d2.18(10.09%)	0.001160766	0.832087577 Hartree
101	RY(4)C6 s(6.38%)p0.33(2.12%)d14.33(91.49%)	0.000423030	1.934088917 Hartree
102	RY(5)C6 s(67.37%)p0.04(2.71%)d0.44(29.93%)	0.000212283	1.797405121 Hartree
103	RY(6)C6 s(19.65%)p0.26(5.04%)d3.83(75.31%)	0.000062881	2.439899706 Hartree
104	RY(7)C6 s(63.51%)p0.12(7.60%)d0.45(28.89%)	0.000012906	3.049600384 Hartree
105	RY(8)C6 s(6.19%)p0.14(0.85%)d15.02(92.96%)	0.000006514	2.198580927 Hartree
106	RY(9)C6 s(21.23%)p0.70(14.84%)d3.01(63.93%)	0.000005160	2.349695450 Hartree
107	RY(10)C6 s(7.08%)p1.88(13.31%)d11.25(79.61%)	0.000001242	1.860168669 Hartree
108	RY(1)H7 s(100.00%)	0.001270310	0.666519670 Hartree
109	RY(1)H8 s(100.00%)	0.001664218	0.678691525 Hartree
110	RY(1)H9 s(100.00%)	0.001339151	0.627521594 Hartree
111	RY(1)C10 s(0.01%)p99.99(92.60%)d99.99(7.39%)	0.002605546	0.821606500 Hartree
112	RY(2)C10 s(0.07%)p99.99(32.07%)d99.99(67.86%)	0.000598846	1.661679588 Hartree
113	RY(3)C10 s(39.42%)p1.48(58.21%)d0.06(2.36%)	0.000317282	0.908590214 Hartree
114	RY(4)C10 s(50.82%)p0.64(32.29%)d0.33(16.89%)	0.000031113	1.836874280 Hartree
115	RY(5)C10 s(9.50%)p4.17(39.65%)d5.35(50.85%)	0.000017692	1.535837518 Hartree
116	RY(6)C10 s(68.28%)p0.09(6.19%)d0.37(25.53%)	0.000009674	2.728936614 Hartree
117	RY(7)C10 s(5.95%)p1.30(7.73%)d14.50(86.31%)	0.000004646	2.185888825 Hartree
118	RY(8)C10 s(13.14%)p0.85(11.17%)d5.76(75.69%)	0.000002244	2.252742153 Hartree
119	RY(9)C10 s(6.16%)p2.68(16.51%)d12.55(77.33%)	0.000001072	1.771716440 Hartree
120	RY(10)C10 s(6.66%)p0.58(3.85%)d13.43(89.48%)	0.000000755	2.109307535 Hartree
121	RY(1)H11 s(100.00%)	0.000949755	0.676415379 Hartree
122	RY(1)H12 s(100.00%)	0.001280486	0.677540687 Hartree
123	RY(1)H13 s(100.00%)	0.001272369	0.674742362 Hartree
124	RY(1)H14 s(100.00%)	0.001495924	0.678445359 Hartree
125	RY(1)H15 s(100.00%)	0.001782801	0.684302426 Hartree
126	RY(1)H16 s(100.00%)	0.001687954	0.679402130 Hartree
127	RY(1)H17 s(100.00%)	0.001241748	0.659004828 Hartree
128	RY(1)H18 s(100.00%)	0.001713457	0.679334909 Hartree
129	RY(1)H19 s(100.00%)	0.001204834	0.659349430 Hartree

Display Range		- / 129
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999994252	-10.175065987 Hartree
2	CR(1)C2	2	1.999994215	-10.175591854 Hartree
3	CR(1)C3	3	1.999994147	-10.178361965 Hartree
4	CR(1)C4	4	1.999996670	-10.179999081 Hartree
5	CR(1)C5	5	1.999996528	-10.168589017 Hartree
6	CR(1)C6	6	1.999994145	-10.177706112 Hartree
7	CR(1)C10	7	1.999994476	-10.174074971 Hartree
8	BD(1)C1-C2	8, 9	1.985668922	-0.496073639 Hartree
9	BD(1)C1-C6	10, 11	1.984321262	-0.495899385 Hartree
10	BD(1)C1-H18	12, 13	1.982168858	-0.447117977 Hartree
11	BD(1)C1-H19	14, 15	1.983158615	-0.450153481 Hartree
12	BD(1)C2-C3	16, 17	1.984220093	-0.496957585 Hartree
13	BD(1)C2-H16	18, 19	1.982109643	-0.447395568 Hartree
14	BD(1)C2-H17	20, 21	1.983138304	-0.450375311 Hartree
15	BD(1)C3-C4	22, 23	1.976730174	-0.509508642 Hartree
16	BD(1)C3-H14	24, 25	1.976512863	-0.450435510 Hartree
17	BD(1)C3-H15	26, 27	1.972252835	-0.448741219 Hartree
18	BD(1)C4-C5	28, 29	1.982073398	-0.590090129 Hartree
19	BD(2)C4-C5	30, 31	1.944199769	-0.243292490 Hartree
20	BD(1)C4-C10	32, 33	1.982770479	-0.517257159 Hartree
21	BD(1)C5-C6	34, 35	1.981721562	-0.510514936 Hartree
22	BD(1)C5-H9	36, 37	1.980085693	-0.458900432 Hartree
23	BD(1)C6-H7	38, 39	1.976174630	-0.449297496 Hartree
24	BD(1)C6-H8	40, 41	1.972266879	-0.447509361 Hartree
25	BD(1)C10-H11	42, 43	1.990531389	-0.458297187 Hartree
26	BD(1)C10-H12	44, 45	1.981932478	-0.456280738 Hartree
27	BD(1)C10-H13	46, 47	1.981739007	-0.456229532 Hartree
28	BD*(1)C1-C2		0.015328900	0.398348768 Hartree
29	BD*(1)C1-C6		0.013008150	0.398854653 Hartree
30	BD*(1)C1-H18		0.014353604	0.459852709 Hartree
31	BD*(1)C1-H19		0.010560193	0.470144672 Hartree
32	BD*(1)C2-C3		0.012103532	0.399959448 Hartree
33	BD*(1)C2-H16		0.014309110	0.459249294 Hartree
34	BD*(1)C2-H17		0.010441782	0.469272585 Hartree
35	BD*(1)C3-C4		0.025733459	0.438185464 Hartree
36	BD*(1)C3-H14		0.013905908	0.457119221 Hartree
37	BD*(1)C3-H15		0.017761961	0.448713487 Hartree
38	BD*(1)C4-C5		0.018193499	0.700455752 Hartree
39	BD*(2)C4-C5		0.081634604	0.081692580 Hartree
40	BD*(1)C4-C10		0.015876460	0.441660471 Hartree
41	BD*(1)C5-C6		0.015920750	0.447666443 Hartree
42	BD*(1)C5-H9		0.015011244	0.487042328 Hartree
43	BD*(1)C6-H7		0.012915381	0.461919475 Hartree
44	BD*(1)C6-H8		0.018225829	0.452453592 Hartree
45	BD*(1)C10-H11		0.005319429	0.463387958 Hartree
46	BD*(1)C10-H12		0.010853854	0.450324397 Hartree
47	BD*(1)C10-H13		0.010595685	0.450203957 Hartree
48	RY(1)C1	48	0.003690222	1.115183407 Hartree
49	RY(2)C1	49	0.001237702	1.035335786 Hartree
50	RY(3)C1	50	0.000666757	0.797926141 Hartree
51	RY(4)C1	51	0.000300162	1.705321924 Hartree
52	RY(5)C1	52	0.000199343	1.902168680 Hartree
53	RY(6)C1	53	0.000100868	2.215681318 Hartree
54	RY(7)C1	54	0.000080314	2.105831224 Hartree
55	RY(8)C1	55	0.000007401	1.919295999 Hartree
56	RY(9)C1	56	0.000006066	2.040582593 Hartree
57	RY(10)C1	57	0.000001145	3.592619734 Hartree
58	RY(1)C2	58	0.003778335	1.112786944 Hartree
59	RY(2)C2	59	0.001267188	1.033365585 Hartree
60	RY(3)C2	60	0.000714097	0.793671183 Hartree
61	RY(4)C2	61	0.000319402	1.671867191 Hartree
62	RY(5)C2	62	0.000201130	1.892841433 Hartree
63	RY(6)C2	63	0.000090439	2.145241098 Hartree
64	RY(7)C2	64	0.000080192	2.299124304 Hartree
65	RY(8)C2	65	0.000007338	2.133674357 Hartree
66	RY(9)C2	66	0.000005072	1.880042931 Hartree
67	RY(10)C2	67	0.000001227	3.499105613 Hartree
68	RY(1)C3	68	0.003181066	0.983305997 Hartree
69	RY(2)C3	69	0.001707714	1.094175174 Hartree
70	RY(3)C3	70	0.001005055	0.943752385 Hartree
71	RY(4)C3	71	0.000384883	1.915716292 Hartree
72	RY(5)C3	72	0.000230830	1.817540126 Hartree
73	RY(6)C3	73	0.000039518	2.037733368 Hartree
74	RY(7)C3	74	0.000019062	2.633952058 Hartree
75	RY(8)C3	75	0.000008895	2.276418987 Hartree
76	RY(9)C3	76	0.000005056	2.226116336 Hartree
77	RY(10)C3	77	0.000002068	2.664331307 Hartree
78	RY(1)C4	78	0.003626139	1.248096429 Hartree
79	RY(2)C4	79	0.003006321	0.936171380 Hartree
80	RY(3)C4	80	0.002752610	0.942583198 Hartree
81	RY(4)C4	81	0.000347462	2.234233833 Hartree
82	RY(5)C4	82	0.000222417	1.853637094 Hartree
83	RY(6)C4	83	0.000172456	2.226344149 Hartree
84	RY(7)C4	84	0.000073833	2.011037217 Hartree
85	RY(8)C4	85	0.000040130	1.872546404 Hartree
86	RY(9)C4	86	0.000010962	3.075055230 Hartree
87	RY(10)C4	87	0.000002015	2.646551632 Hartree
88	RY(1)C5	88	0.003894419	1.253017613 Hartree
89	RY(2)C5	89	0.001907837	0.818167283 Hartree
90	RY(3)C5	90	0.001288795	0.805901342 Hartree
91	RY(4)C5	91	0.000258739	1.475610333 Hartree
92	RY(5)C5	92	0.000130859	2.196181383 Hartree
93	RY(6)C5	93	0.000064375	1.833108161 Hartree
94	RY(7)C5	94	0.000021913	2.702950698 Hartree
95	RY(8)C5	95	0.000009960	2.092665211 Hartree
96	RY(9)C5	96	0.000006645	2.372478373 Hartree
97	RY(10)C5	97	0.000001667	2.945043319 Hartree
98	RY(1)C6	98	0.003099782	0.965660551 Hartree
99	RY(2)C6	99	0.001550840	1.055305807 Hartree
100	RY(3)C6	100	0.001160766	0.832087577 Hartree
101	RY(4)C6	101	0.000423030	1.934088917 Hartree
102	RY(5)C6	102	0.000212283	1.797405121 Hartree
103	RY(6)C6	103	0.000062881	2.439899706 Hartree
104	RY(7)C6	104	0.000012906	3.049600384 Hartree
105	RY(8)C6	105	0.000006514	2.198580927 Hartree
106	RY(9)C6	106	0.000005160	2.349695450 Hartree
107	RY(10)C6	107	0.000001242	1.860168669 Hartree
108	RY(1)H7	108	0.001270310	0.666519670 Hartree
109	RY(1)H8	109	0.001664218	0.678691525 Hartree
110	RY(1)H9	110	0.001339151	0.627521594 Hartree
111	RY(1)C10	111	0.002605546	0.821606500 Hartree
112	RY(2)C10	112	0.000598846	1.661679588 Hartree
113	RY(3)C10	113	0.000317282	0.908590214 Hartree
114	RY(4)C10	114	0.000031113	1.836874280 Hartree
115	RY(5)C10	115	0.000017692	1.535837518 Hartree
116	RY(6)C10	116	0.000009674	2.728936614 Hartree
117	RY(7)C10	117	0.000004646	2.185888825 Hartree
118	RY(8)C10	118	0.000002244	2.252742153 Hartree
119	RY(9)C10	119	0.000001072	1.771716440 Hartree
120	RY(10)C10	120	0.000000755	2.109307535 Hartree
121	RY(1)H11	121	0.000949755	0.676415379 Hartree
122	RY(1)H12	122	0.001280486	0.677540687 Hartree
123	RY(1)H13	123	0.001272369	0.674742362 Hartree
124	RY(1)H14	124	0.001495924	0.678445359 Hartree
125	RY(1)H15	125	0.001782801	0.684302426 Hartree
126	RY(1)H16	126	0.001687954	0.679402130 Hartree
127	RY(1)H17	127	0.001241748	0.659004828 Hartree
128	RY(1)H18	128	0.001713457	0.679334909 Hartree
129	RY(1)H19	129	0.001204834	0.659349430 Hartree

THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT; MORE BEAUTIFUL THAN IT IS USEFUL; IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED. -- THOREAU