WebMO Job Summary

Overview

Quantity	Value
Route	#N MP2/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₅H₁₁(1+)
Symmetry	C1
Basis	6-311+G(2d,p)
RHF Energy	-195.536844249 Hartree
MP2 Energy	-196.29274060696 Hartree
Dipole Moment	1.7498 Debye
Server	chem344 (2272759)
CPU time	141.9 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	7.8538646	0.26197672391
b	3.5412878	0.11812464608
c	2.6068332	0.08695459577

Partial Charges

Atom	Symbol	Charge
1	C	-0.771492
2	C	0.954251
3	C	-0.559102
4	H	0.188775
5	H	0.235441
6	H	0.205728
7	C	-0.327404
8	C	-0.471642
9	H	0.176595
10	H	0.146283
11	H	0.161871
12	H	0.197822
13	H	0.221718
14	H	0.216247
15	H	0.236586
16	H	0.188322

Molecular Orbitals

Display Range		- / 201
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-11.55919 Hartree
2	-	2	-11.43885 Hartree
3	-	2	-11.43506 Hartree
4	-	2	-11.43383 Hartree
5	-	2	-11.38912 Hartree
6	-	2	-1.35407 Hartree
7	-	2	-1.21425 Hartree
8	-	2	-1.17889 Hartree
9	-	2	-1.07660 Hartree
10	-	2	-0.93495 Hartree
11	-	2	-0.85318 Hartree
12	-	2	-0.83459 Hartree
13	-	2	-0.81793 Hartree
14	-	2	-0.76995 Hartree
15	-	2	-0.75104 Hartree
16	-	2	-0.74226 Hartree
17	-	2	-0.73546 Hartree
18	-	2	-0.69950 Hartree
19	-	2	-0.68649 Hartree
20	-	2	-0.67929 Hartree
21	-	0	-0.14508 Hartree
22	-	0	-0.07552 Hartree
23	-	0	-0.04698 Hartree
24	-	0	-0.04475 Hartree
25	-	0	-0.04350 Hartree
26	-	0	-0.02302 Hartree
27	-	0	-0.02099 Hartree
28	-	0	-0.01544 Hartree
29	-	0	-0.00934 Hartree
30	-	0	-0.00654 Hartree
31	-	0	0.01639 Hartree
32	-	0	0.02471 Hartree
33	-	0	0.03525 Hartree
34	-	0	0.03885 Hartree
35	-	0	0.04138 Hartree
36	-	0	0.05043 Hartree
37	-	0	0.06012 Hartree
38	-	0	0.08134 Hartree
39	-	0	0.08748 Hartree
40	-	0	0.10255 Hartree
41	-	0	0.11639 Hartree
42	-	0	0.12329 Hartree
43	-	0	0.13010 Hartree
44	-	0	0.14735 Hartree
45	-	0	0.14970 Hartree
46	-	0	0.16378 Hartree
47	-	0	0.17887 Hartree
48	-	0	0.19228 Hartree
49	-	0	0.19655 Hartree
50	-	0	0.20525 Hartree
51	-	0	0.21328 Hartree
52	-	0	0.23497 Hartree
53	-	0	0.23865 Hartree
54	-	0	0.25394 Hartree
55	-	0	0.28067 Hartree
56	-	0	0.30101 Hartree
57	-	0	0.34893 Hartree
58	-	0	0.36055 Hartree
59	-	0	0.38099 Hartree
60	-	0	0.39706 Hartree
61	-	0	0.41699 Hartree
62	-	0	0.43815 Hartree
63	-	0	0.45720 Hartree
64	-	0	0.47004 Hartree
65	-	0	0.47767 Hartree
66	-	0	0.51503 Hartree
67	-	0	0.52809 Hartree
68	-	0	0.54189 Hartree
69	-	0	0.56699 Hartree
70	-	0	0.57914 Hartree
71	-	0	0.59222 Hartree
72	-	0	0.60071 Hartree
73	-	0	0.61761 Hartree
74	-	0	0.62877 Hartree
75	-	0	0.64749 Hartree
76	-	0	0.65392 Hartree
77	-	0	0.66588 Hartree
78	-	0	0.67132 Hartree
79	-	0	0.67495 Hartree
80	-	0	0.69283 Hartree
81	-	0	0.70560 Hartree
82	-	0	0.73122 Hartree
83	-	0	0.74295 Hartree
84	-	0	0.75480 Hartree
85	-	0	0.77107 Hartree
86	-	0	0.81409 Hartree
87	-	0	0.85493 Hartree
88	-	0	0.87043 Hartree
89	-	0	0.90414 Hartree
90	-	0	0.92816 Hartree
91	-	0	0.94553 Hartree
92	-	0	0.97771 Hartree
93	-	0	0.99966 Hartree
94	-	0	1.02581 Hartree
95	-	0	1.06010 Hartree
96	-	0	1.08367 Hartree
97	-	0	1.12369 Hartree
98	-	0	1.13451 Hartree
99	-	0	1.17173 Hartree
100	-	0	1.20612 Hartree
101	-	0	1.21505 Hartree
102	-	0	1.25633 Hartree
103	-	0	1.28126 Hartree
104	-	0	1.33674 Hartree
105	-	0	1.34449 Hartree
106	-	0	1.35505 Hartree
107	-	0	1.36933 Hartree
108	-	0	1.38661 Hartree
109	-	0	1.42416 Hartree
110	-	0	1.50160 Hartree
111	-	0	1.56527 Hartree
112	-	0	1.56623 Hartree
113	-	0	1.57964 Hartree
114	-	0	1.62997 Hartree
115	-	0	1.69281 Hartree
116	-	0	1.77460 Hartree
117	-	0	1.80036 Hartree
118	-	0	1.83804 Hartree
119	-	0	1.84495 Hartree
120	-	0	1.89498 Hartree
121	-	0	1.90708 Hartree
122	-	0	1.96957 Hartree
123	-	0	1.99678 Hartree
124	-	0	2.01843 Hartree
125	-	0	2.02963 Hartree
126	-	0	2.12066 Hartree
127	-	0	2.19994 Hartree
128	-	0	2.26011 Hartree
129	-	0	2.28087 Hartree
130	-	0	2.29029 Hartree
131	-	0	2.31305 Hartree
132	-	0	2.33220 Hartree
133	-	0	2.36301 Hartree
134	-	0	2.39304 Hartree
135	-	0	2.42340 Hartree
136	-	0	2.44719 Hartree
137	-	0	2.46093 Hartree
138	-	0	2.48095 Hartree
139	-	0	2.49141 Hartree
140	-	0	2.49325 Hartree
141	-	0	2.52323 Hartree
142	-	0	2.53714 Hartree
143	-	0	2.56316 Hartree
144	-	0	2.57253 Hartree
145	-	0	2.62187 Hartree
146	-	0	2.75943 Hartree
147	-	0	2.79043 Hartree
148	-	0	2.80114 Hartree
149	-	0	2.80811 Hartree
150	-	0	2.85589 Hartree
151	-	0	2.87757 Hartree
152	-	0	2.91637 Hartree
153	-	0	2.92706 Hartree
154	-	0	2.97420 Hartree
155	-	0	3.03016 Hartree
156	-	0	3.04086 Hartree
157	-	0	3.06965 Hartree
158	-	0	3.19726 Hartree
159	-	0	3.26523 Hartree
160	-	0	3.30710 Hartree
161	-	0	3.32094 Hartree
162	-	0	3.37401 Hartree
163	-	0	3.41736 Hartree
164	-	0	3.46317 Hartree
165	-	0	3.48371 Hartree
166	-	0	3.50202 Hartree
167	-	0	3.51161 Hartree
168	-	0	3.56236 Hartree
169	-	0	3.58622 Hartree
170	-	0	3.61107 Hartree
171	-	0	3.62155 Hartree
172	-	0	3.64448 Hartree
173	-	0	3.67883 Hartree
174	-	0	3.68444 Hartree
175	-	0	3.71308 Hartree
176	-	0	3.75271 Hartree
177	-	0	3.77022 Hartree
178	-	0	3.78186 Hartree
179	-	0	3.80247 Hartree
180	-	0	3.82291 Hartree
181	-	0	3.85209 Hartree
182	-	0	3.89745 Hartree
183	-	0	3.97407 Hartree
184	-	0	4.06552 Hartree
185	-	0	4.08151 Hartree
186	-	0	4.24459 Hartree
187	-	0	4.38008 Hartree
188	-	0	4.38564 Hartree
189	-	0	4.39618 Hartree
190	-	0	4.45280 Hartree
191	-	0	4.47273 Hartree
192	-	0	4.48139 Hartree
193	-	0	4.53032 Hartree
194	-	0	4.70779 Hartree
195	-	0	4.92759 Hartree
196	-	0	4.99440 Hartree
197	-	0	24.64060 Hartree
198	-	0	24.89299 Hartree
199	-	0	24.95159 Hartree
200	-	0	25.05273 Hartree
201	-	0	25.10362 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.66537
2	C	0.68195
3	C	-0.65178
4	H	0.23298
5	H	0.27534
6	H	0.24913
7	C	-0.49806
8	C	-0.51485
9	H	0.22040
10	H	0.19232
11	H	0.19511
12	H	0.24812
13	H	0.27010
14	H	0.25955
15	H	0.27365
16	H	0.23141

Natural Atomic Orbitals

Display Range		- / 201
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999220963	-11.271811939 Hartree
2	C1 Val(2S)	1.096307465	-0.498713597 Hartree
3	C1 Ryd(4S)	0.000995056	1.042714834 Hartree
4	C1 Ryd(3S)	0.000189962	0.514216565 Hartree
5	C1 Ryd(5S)	0.000002544	24.125080306 Hartree
6	C1 Val(2p)	1.239768077	-0.318171852 Hartree
7	C1 Ryd(4p)	0.005645587	0.683661520 Hartree
8	C1 Ryd(3p)	0.000267537	0.213087405 Hartree
9	C1 Ryd(5p)	0.000026250	3.499366372 Hartree
10	C1 Val(2p)	1.085065563	-0.303288185 Hartree
11	C1 Ryd(4p)	0.002309168	0.589388940 Hartree
12	C1 Ryd(3p)	0.000376765	0.190977444 Hartree
13	C1 Ryd(5p)	0.000074528	3.321588006 Hartree
14	C1 Val(2p)	1.219135172	-0.325452599 Hartree
15	C1 Ryd(4p)	0.000461771	0.499613495 Hartree
16	C1 Ryd(3p)	0.000062773	0.137310025 Hartree
17	C1 Ryd(5p)	0.000020112	3.362096963 Hartree
18	C1 Ryd(3d)	0.000757187	1.451599595 Hartree
19	C1 Ryd(4d)	0.000246533	3.444933141 Hartree
20	C1 Ryd(3d)	0.003946523	1.438556875 Hartree
21	C1 Ryd(4d)	0.000022358	3.400472403 Hartree
22	C1 Ryd(3d)	0.000044162	1.256998218 Hartree
23	C1 Ryd(4d)	0.000136387	3.234600343 Hartree
24	C1 Ryd(3d)	0.006042949	1.706429722 Hartree
25	C1 Ryd(4d)	0.000031350	3.538172289 Hartree
26	C1 Ryd(3d)	0.004195374	1.547527100 Hartree
27	C1 Ryd(4d)	0.000017240	3.483314249 Hartree
28	C2 Cor(1S)	1.999279439	-11.405153340 Hartree
29	C2 Val(2S)	0.970381694	-0.457747349 Hartree
30	C2 Ryd(4S)	0.000682268	1.425261458 Hartree
31	C2 Ryd(3S)	0.000337608	0.730216165 Hartree
32	C2 Ryd(5S)	0.000003264	22.880809047 Hartree
33	C2 Val(2p)	1.011460582	-0.259225404 Hartree
34	C2 Ryd(3p)	0.004905378	0.666508791 Hartree
35	C2 Ryd(4p)	0.000538656	0.856961176 Hartree
36	C2 Ryd(5p)	0.000032732	3.159909371 Hartree
37	C2 Val(2p)	1.006829328	-0.257598494 Hartree
38	C2 Ryd(3p)	0.005957960	0.700060000 Hartree
39	C2 Ryd(4p)	0.000549754	0.798158679 Hartree
40	C2 Ryd(5p)	0.000013652	3.233005498 Hartree
41	C2 Val(2p)	0.309969830	-0.160785215 Hartree
42	C2 Ryd(3p)	0.000354385	0.467709192 Hartree
43	C2 Ryd(4p)	0.000209342	0.717942060 Hartree
44	C2 Ryd(5p)	0.000024368	2.587175406 Hartree
45	C2 Ryd(3d)	0.001325122	2.148199736 Hartree
46	C2 Ryd(4d)	0.000521640	3.451483949 Hartree
47	C2 Ryd(3d)	0.000339821	1.807461950 Hartree
48	C2 Ryd(4d)	0.000061482	2.977694489 Hartree
49	C2 Ryd(3d)	0.000360377	1.803254416 Hartree
50	C2 Ryd(4d)	0.000071546	2.975352584 Hartree
51	C2 Ryd(3d)	0.001274039	2.167652798 Hartree
52	C2 Ryd(4d)	0.000725631	3.474733450 Hartree
53	C2 Ryd(3d)	0.001557113	1.980158802 Hartree
54	C2 Ryd(4d)	0.000281304	3.027558261 Hartree
55	C3 Cor(1S)	1.999228505	-11.273356965 Hartree
56	C3 Val(2S)	1.096542303	-0.499806174 Hartree
57	C3 Ryd(4S)	0.001171545	1.003558542 Hartree
58	C3 Ryd(3S)	0.000115258	0.522694656 Hartree
59	C3 Ryd(5S)	0.000002522	24.179410932 Hartree
60	C3 Val(2p)	1.114123883	-0.304920112 Hartree
61	C3 Ryd(4p)	0.003186800	0.582711547 Hartree
62	C3 Ryd(3p)	0.000295828	0.174627611 Hartree
63	C3 Ryd(5p)	0.000070318	3.381034375 Hartree
64	C3 Val(2p)	1.206625239	-0.315468858 Hartree
65	C3 Ryd(4p)	0.005934623	0.634941499 Hartree
66	C3 Ryd(3p)	0.000264641	0.193343112 Hartree
67	C3 Ryd(5p)	0.000042250	3.504451888 Hartree
68	C3 Val(2p)	1.208842356	-0.324416881 Hartree
69	C3 Ryd(4p)	0.000387869	0.491310232 Hartree
70	C3 Ryd(3p)	0.000042329	0.131848902 Hartree
71	C3 Ryd(5p)	0.000021319	3.375096025 Hartree
72	C3 Ryd(3d)	0.004208662	1.636283185 Hartree
73	C3 Ryd(4d)	0.000087587	3.483008255 Hartree
74	C3 Ryd(3d)	0.000721939	1.368523506 Hartree
75	C3 Ryd(4d)	0.000089175	3.273781408 Hartree
76	C3 Ryd(3d)	0.002371205	1.296678088 Hartree
77	C3 Ryd(4d)	0.000052489	3.242203833 Hartree
78	C3 Ryd(3d)	0.002663611	1.599663689 Hartree
79	C3 Ryd(4d)	0.000193977	3.477693870 Hartree
80	C3 Ryd(3d)	0.004478050	1.614163779 Hartree
81	C3 Ryd(4d)	0.000017331	3.487824187 Hartree
82	H4 Val(1S)	0.765341416	-0.080396451 Hartree
83	H4 Ryd(2S)	0.001058695	0.822800070 Hartree
84	H4 Ryd(3S)	0.000071772	2.020364187 Hartree
85	H4 Ryd(2p)	0.000067768	2.204955000 Hartree
86	H4 Ryd(2p)	0.000369993	2.925618043 Hartree
87	H4 Ryd(2p)	0.000105717	2.080912613 Hartree
88	H5 Val(1S)	0.723125270	-0.099170844 Hartree
89	H5 Ryd(2S)	0.000955601	0.909496047 Hartree
90	H5 Ryd(3S)	0.000057594	1.993103058 Hartree
91	H5 Ryd(2p)	0.000128216	2.125778564 Hartree
92	H5 Ryd(2p)	0.000079561	2.033034039 Hartree
93	H5 Ryd(2p)	0.000312998	2.829946209 Hartree
94	H6 Val(1S)	0.749131479	-0.082638292 Hartree
95	H6 Ryd(2S)	0.001140316	0.879121010 Hartree
96	H6 Ryd(3S)	0.000070394	1.992911161 Hartree
97	H6 Ryd(2p)	0.000255396	2.576844120 Hartree
98	H6 Ryd(2p)	0.000131229	2.271760938 Hartree
99	H6 Ryd(2p)	0.000141521	2.300251726 Hartree
100	C7 Cor(1S)	1.999137942	-11.279363993 Hartree
101	C7 Val(2S)	1.034105346	-0.460307342 Hartree
102	C7 Ryd(4S)	0.001733426	1.034722899 Hartree
103	C7 Ryd(3S)	0.000368174	0.914954841 Hartree
104	C7 Ryd(5S)	0.000005776	23.806806861 Hartree
105	C7 Val(2p)	1.085973980	-0.294411582 Hartree
106	C7 Ryd(4p)	0.003810768	0.745794511 Hartree
107	C7 Ryd(3p)	0.000579044	0.599188734 Hartree
108	C7 Ryd(5p)	0.000171713	3.220305790 Hartree
109	C7 Val(2p)	1.160277525	-0.303400511 Hartree
110	C7 Ryd(4p)	0.004332789	0.585645917 Hartree
111	C7 Ryd(3p)	0.000443962	0.445393450 Hartree
112	C7 Ryd(5p)	0.000089699	3.302564576 Hartree
113	C7 Val(2p)	1.191491708	-0.309872636 Hartree
114	C7 Ryd(4p)	0.001398667	0.580304816 Hartree
115	C7 Ryd(3p)	0.000178924	0.354869505 Hartree
116	C7 Ryd(5p)	0.000035954	3.249372182 Hartree
117	C7 Ryd(3d)	0.004379301	1.814896693 Hartree
118	C7 Ryd(4d)	0.000124366	3.655886948 Hartree
119	C7 Ryd(3d)	0.001565642	1.310408902 Hartree
120	C7 Ryd(4d)	0.000153611	3.305803930 Hartree
121	C7 Ryd(3d)	0.001949001	1.456964852 Hartree
122	C7 Ryd(4d)	0.000075387	3.489339650 Hartree
123	C7 Ryd(3d)	0.001277646	1.603019975 Hartree
124	C7 Ryd(4d)	0.000371571	3.637622174 Hartree
125	C7 Ryd(3d)	0.004001749	1.584431561 Hartree
126	C7 Ryd(4d)	0.000025593	3.565977265 Hartree
127	C8 Cor(1S)	1.999468348	-11.237379931 Hartree
128	C8 Val(2S)	1.080830697	-0.434927087 Hartree
129	C8 Ryd(4S)	0.000793656	0.952017719 Hartree
130	C8 Ryd(3S)	0.000207489	0.567679477 Hartree
131	C8 Ryd(5S)	0.000001275	24.154973177 Hartree
132	C8 Val(2p)	1.061791900	-0.226708032 Hartree
133	C8 Ryd(4p)	0.002706741	0.642543733 Hartree
134	C8 Ryd(3p)	0.000437102	0.198517281 Hartree
135	C8 Ryd(5p)	0.000105032	3.386549071 Hartree
136	C8 Val(2p)	1.165014154	-0.246943013 Hartree
137	C8 Ryd(4p)	0.002173649	0.626776049 Hartree
138	C8 Ryd(3p)	0.000225798	0.189959209 Hartree
139	C8 Ryd(5p)	0.000057790	3.474194555 Hartree
140	C8 Val(2p)	1.189032035	-0.251439414 Hartree
141	C8 Ryd(4p)	0.001135976	0.597900074 Hartree
142	C8 Ryd(3p)	0.000081786	0.159942797 Hartree
143	C8 Ryd(5p)	0.000017418	3.413727322 Hartree
144	C8 Ryd(3d)	0.002468284	1.816250105 Hartree
145	C8 Ryd(4d)	0.000056046	3.401644012 Hartree
146	C8 Ryd(3d)	0.000255672	1.475035090 Hartree
147	C8 Ryd(4d)	0.000150921	3.133966079 Hartree
148	C8 Ryd(3d)	0.003134176	1.695211176 Hartree
149	C8 Ryd(4d)	0.000035842	3.344059023 Hartree
150	C8 Ryd(3d)	0.001220049	1.606939192 Hartree
151	C8 Ryd(4d)	0.000095458	3.237756348 Hartree
152	C8 Ryd(3d)	0.003323012	1.738450538 Hartree
153	C8 Ryd(4d)	0.000026683	3.370357434 Hartree
154	H9 Val(1S)	0.778779140	-0.038834197 Hartree
155	H9 Ryd(2S)	0.000235232	1.045937385 Hartree
156	H9 Ryd(3S)	0.000063983	1.877071866 Hartree
157	H9 Ryd(2p)	0.000273208	2.682166112 Hartree
158	H9 Ryd(2p)	0.000160336	2.478272103 Hartree
159	H9 Ryd(2p)	0.000092013	2.105792031 Hartree
160	H10 Val(1S)	0.806476477	-0.065306510 Hartree
161	H10 Ryd(2S)	0.000541416	0.823620383 Hartree
162	H10 Ryd(3S)	0.000086725	2.096647956 Hartree
163	H10 Ryd(2p)	0.000118680	2.201380113 Hartree
164	H10 Ryd(2p)	0.000261243	2.612703582 Hartree
165	H10 Ryd(2p)	0.000194920	2.440723661 Hartree
166	H11 Val(1S)	0.803655420	-0.063201486 Hartree
167	H11 Ryd(2S)	0.000603653	0.835334337 Hartree
168	H11 Ryd(3S)	0.000079788	2.124981073 Hartree
169	H11 Ryd(2p)	0.000099387	2.190464398 Hartree
170	H11 Ryd(2p)	0.000113971	2.191657606 Hartree
171	H11 Ryd(2p)	0.000337928	2.868463146 Hartree
172	H12 Val(1S)	0.750129805	-0.080448434 Hartree
173	H12 Ryd(2S)	0.001106435	0.924437024 Hartree
174	H12 Ryd(3S)	0.000092752	2.034158320 Hartree
175	H12 Ryd(2p)	0.000080738	2.289881101 Hartree
176	H12 Ryd(2p)	0.000339030	2.737416570 Hartree
177	H12 Ryd(2p)	0.000131888	2.409917163 Hartree
178	H13 Val(1S)	0.728096948	-0.101535306 Hartree
179	H13 Ryd(2S)	0.001150449	0.940294404 Hartree
180	H13 Ryd(3S)	0.000070296	2.036447214 Hartree
181	H13 Ryd(2p)	0.000100986	2.230249463 Hartree
182	H13 Ryd(2p)	0.000168078	2.255609702 Hartree
183	H13 Ryd(2p)	0.000312446	2.824689284 Hartree
184	H14 Val(1S)	0.739005922	-0.081322042 Hartree
185	H14 Ryd(2S)	0.000857747	0.863294815 Hartree
186	H14 Ryd(3S)	0.000062446	2.020468242 Hartree
187	H14 Ryd(2p)	0.000222409	2.446924195 Hartree
188	H14 Ryd(2p)	0.000124961	2.264492557 Hartree
189	H14 Ryd(2p)	0.000175929	2.439134265 Hartree
190	H15 Val(1S)	0.724910999	-0.093864945 Hartree
191	H15 Ryd(2S)	0.000874253	0.855682532 Hartree
192	H15 Ryd(3S)	0.000060604	2.072818252 Hartree
193	H15 Ryd(2p)	0.000129324	2.134439007 Hartree
194	H15 Ryd(2p)	0.000110320	2.207387713 Hartree
195	H15 Ryd(2p)	0.000267735	2.756428241 Hartree
196	H16 Val(1S)	0.766854639	-0.077411189 Hartree
197	H16 Ryd(2S)	0.001133515	0.914313554 Hartree
198	H16 Ryd(3S)	0.000071454	1.941094810 Hartree
199	H16 Ryd(2p)	0.000292228	2.786944226 Hartree
200	H16 Ryd(2p)	0.000147777	2.407041677 Hartree
201	H16 Ryd(2p)	0.000093891	2.064214068 Hartree

Natural Hybrid Orbitals

Display Range		- / 201
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(30.91%)p2.22(68.61%)d0.02(0.48%)	1.001412301	-0.311886774 Hartree
2	BD(1)C2(C1) 2s(32.85%)p2.04(67.03%)d0.00(0.11%)	0.998146759	-0.323400485 Hartree
3	BD(1)C1(H14) 1s(22.99%)p3.34(76.75%)d0.01(0.27%)	1.222970312	-0.371636248 Hartree
4	BD(1)H14(C1) 14s(99.96%)p0.00(0.04%)	0.739301064	-0.079288567 Hartree
5	BD(1)C1(H15) 1s(20.87%)p3.78(78.82%)d0.01(0.31%)	1.209040018	-0.368317383 Hartree
6	BD(1)H15(C1) 15s(99.96%)p0.00(0.04%)	0.725188996	-0.092251070 Hartree
7	BD(1)C1(H16) 1s(25.22%)p2.96(74.56%)d0.01(0.22%)	1.225273889	-0.369138840 Hartree
8	BD(1)H16(C1) 16s(99.96%)p0.00(0.04%)	0.767151147	-0.075179827 Hartree
9	BD(1)C2(C3) 2s(33.09%)p2.02(66.79%)d0.00(0.13%)	1.000605914	-0.323869964 Hartree
10	BD(1)C3(C2) 3s(31.06%)p2.20(68.49%)d0.01(0.45%)	0.996412017	-0.309666016 Hartree
11	BD(1)C2(C7) 2s(33.95%)p1.94(65.94%)d0.00(0.11%)	0.993757562	-0.306478580 Hartree
12	BD(1)C7(C2) 7s(29.31%)p2.40(70.29%)d0.01(0.40%)	1.010205561	-0.310798029 Hartree
13	BD(1)C3(H4) 3s(25.10%)p2.98(74.68%)d0.01(0.23%)	1.224337958	-0.371664510 Hartree
14	BD(1)H4(C3) 4s(99.96%)p0.00(0.04%)	0.765645617	-0.078206784 Hartree
15	BD(1)C3(H5) 3s(20.23%)p3.93(79.45%)d0.02(0.32%)	1.200600384	-0.366612669 Hartree
16	BD(1)H5(C3) 5s(99.96%)p0.00(0.04%)	0.723414289	-0.097555887 Hartree
17	BD(1)C3(H6) 3s(23.63%)p3.22(76.13%)d0.01(0.24%)	1.223055507	-0.372154576 Hartree
18	BD(1)H6(C3) 6s(99.96%)p0.00(0.04%)	0.749429774	-0.080483930 Hartree
19	BD(1)C7(C8) 7s(30.99%)p2.22(68.84%)d0.01(0.16%)	1.073204177	-0.323384123 Hartree
20	BD(1)C8(C7) 8s(28.23%)p2.53(71.53%)d0.01(0.23%)	0.921770735	-0.220808601 Hartree
21	BD(1)C7(H12) 7s(21.64%)p3.61(78.12%)d0.01(0.24%)	1.217356797	-0.359186136 Hartree
22	BD(1)H12(C7) 12s(99.96%)p0.00(0.04%)	0.750450861	-0.077985037 Hartree
23	BD(1)C7(H13) 7s(18.10%)p4.51(81.57%)d0.02(0.32%)	1.187825425	-0.352510046 Hartree
24	BD(1)H13(C7) 13s(99.96%)p0.00(0.04%)	0.728418259	-0.099365832 Hartree
25	BD(1)C8(H9) 8s(24.02%)p3.15(75.77%)d0.01(0.21%)	1.211507722	-0.307070010 Hartree
26	BD(1)H9(C8) 9s(99.96%)p0.00(0.04%)	0.779100380	-0.037267183 Hartree
27	BD(1)C8(H10) 8s(23.95%)p3.17(75.82%)d0.01(0.23%)	1.187130928	-0.305198421 Hartree
28	BD(1)H10(C8) 10s(99.96%)p0.00(0.04%)	0.806830893	-0.063508703 Hartree
29	BD(1)C8(H11) 8s(23.77%)p3.20(75.99%)d0.01(0.23%)	1.189580443	-0.306105894 Hartree
30	BD(1)H11(C8) 11s(99.96%)p0.00(0.04%)	0.803989072	-0.061295420 Hartree
31	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999219049	-11.272146945 Hartree
32	CR(1)C2 s(100.00%)	1.999279527	-11.405071941 Hartree
33	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999226611	-11.273647613 Hartree
34	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999135250	-11.279702905 Hartree
35	CR(1)C8 s(100.00%)p0.00(0.00%)	1.999466362	-11.237267876 Hartree
36	LP*(1)C2 s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.310432905	-0.164207976 Hartree
37	RY*(1)C1 s(2.08%)p45.12(93.72%)d2.02(4.20%)	0.005280932	0.815484839 Hartree
38	RY*(2)C1 s(28.96%)p2.03(58.74%)d0.42(12.29%)	0.000752798	1.048818573 Hartree
39	RY*(3)C1 s(0.80%)p99.77(80.00%)d23.95(19.20%)	0.000396947	0.573473268 Hartree
40	RY*(4)C1 s(5.18%)p14.28(73.95%)d4.03(20.87%)	0.000306220	0.666813330 Hartree
41	RY*(5)C1 s(60.64%)p0.47(28.71%)d0.18(10.64%)	0.000218843	1.020136010 Hartree
42	RY*(6)C1 s(19.98%)p2.20(43.97%)d1.80(36.05%)	0.000167225	1.056035472 Hartree
43	RY*(7)C1 s(3.05%)p12.70(38.80%)d19.03(58.15%)	0.000141263	1.339431932 Hartree
44	RY*(8)C1 s(15.52%)p2.68(41.59%)d2.76(42.89%)	0.000088224	0.931511712 Hartree
45	RY*(9)C1 s(2.94%)p2.24(6.58%)d30.79(90.48%)	0.000059201	1.737695426 Hartree
46	RY*(10)C1 s(2.26%)p41.53(94.05%)d1.63(3.68%)	0.000008072	3.349145693 Hartree
47	RY*(11)C1 s(15.71%)p3.78(59.35%)d1.59(24.94%)	0.000011181	1.583784184 Hartree
48	RY*(12)C1 s(0.33%)p99.99(96.65%)d9.19(3.02%)	0.000000403	3.424676568 Hartree
49	RY*(13)C1 s(96.28%)p0.02(2.10%)d0.02(1.62%)	0.000000486	23.053190209 Hartree
50	RY*(14)C1 s(0.94%)p2.01(1.88%)d99.99(97.19%)	0.000001859	3.676172461 Hartree
51	RY*(15)C1 s(9.25%)p6.26(57.90%)d3.55(32.85%)	0.000004777	1.017608962 Hartree
52	RY*(16)C1 s(0.04%)p81.30(3.38%)d99.99(96.58%)	0.000000176	3.564077269 Hartree
53	RY*(17)C1 s(0.56%)p8.29(4.67%)d99.99(94.77%)	0.000000222	1.194478084 Hartree
54	RY*(18)C1 s(0.21%)p46.33(9.54%)d99.99(90.25%)	0.000001378	2.815706785 Hartree
55	RY*(19)C1 s(16.55%)p4.79(79.26%)d0.25(4.20%)	0.000003772	1.547380870 Hartree
56	RY*(20)C1 s(5.49%)p0.41(2.27%)d16.81(92.25%)	0.000000283	3.526978591 Hartree
57	RY*(21)C1 s(12.21%)p1.82(22.21%)d5.37(65.58%)	0.000007093	1.173162342 Hartree
58	RY*(22)C1 s(1.02%)p1.90(1.94%)d94.90(97.04%)	0.000002432	3.541631247 Hartree
59	RY*(1)C2 s(0.57%)p99.99(98.45%)d1.74(0.99%)	0.006059195	0.742276359 Hartree
60	RY*(2)C2 s(0.01%)p99.99(96.34%)d99.99(3.65%)	0.004833948	0.739193906 Hartree
61	RY*(3)C2 s(16.19%)p1.25(20.22%)d3.93(63.59%)	0.001288775	1.629572530 Hartree
62	RY*(4)C2 s(11.46%)p2.59(29.70%)d5.13(58.84%)	0.001172389	1.886502778 Hartree
63	RY*(5)C2 s(26.13%)p1.06(27.67%)d1.77(46.20%)	0.000906513	1.768551419 Hartree
64	RY*(6)C2 s(56.31%)p0.47(26.37%)d0.31(17.32%)	0.000566973	1.522364114 Hartree
65	RY*(7)C2 s(1.37%)p0.82(1.12%)d71.21(97.51%)	0.000402134	2.430991401 Hartree
66	RY*(8)C2 s(9.92%)p0.98(9.73%)d8.10(80.35%)	0.000197214	1.793728646 Hartree
67	RY*(9)C2 s(18.83%)p2.23(41.94%)d2.08(39.23%)	0.000169556	1.606260149 Hartree
68	RY*(10)C2 s(0.06%)p99.99(18.42%)d99.99(81.52%)	0.000071085	2.581801587 Hartree
69	RY*(11)C2 s(2.83%)p18.01(50.99%)d16.31(46.18%)	0.000078046	1.282610344 Hartree
70	RY*(12)C2 s(0.43%)p51.46(22.16%)d99.99(77.41%)	0.000052009	2.759360978 Hartree
71	RY*(13)C2 s(32.11%)p0.30(9.75%)d1.81(58.14%)	0.000006022	1.662534348 Hartree
72	RY*(14)C2 s(10.49%)p2.82(29.58%)d5.71(59.92%)	0.000011819	1.609918841 Hartree
73	RY*(15)C2 s(2.54%)p33.74(85.80%)d4.58(11.65%)	0.000000564	3.081015256 Hartree
74	RY*(16)C2 s(0.48%)p6.21(2.95%)d99.99(96.57%)	0.000000208	2.381913655 Hartree
75	RY*(17)C2 s(99.38%)p0.00(0.21%)d0.00(0.41%)	0.000002066	22.793584435 Hartree
76	RY*(18)C2 s(1.44%)p24.00(34.54%)d44.49(64.02%)	0.000003107	1.588113272 Hartree
77	RY*(19)C2 s(0.15%)p99.99(99.01%)d5.53(0.84%)	0.000000156	2.905697285 Hartree
78	RY*(20)C2 s(1.48%)p65.45(96.96%)d1.05(1.56%)	0.000002695	0.705538551 Hartree
79	RY*(21)C2 s(0.09%)p99.99(98.13%)d20.37(1.79%)	0.000000302	3.061384161 Hartree
80	RY*(22)C2 s(7.85%)p0.03(0.22%)d11.72(91.94%)	0.000000870	3.486872403 Hartree
81	RY*(1)C3 s(0.11%)p99.99(96.07%)d34.94(3.82%)	0.006587750	0.760930113 Hartree
82	RY*(2)C3 s(3.23%)p16.83(54.33%)d13.14(42.44%)	0.000394946	0.829138098 Hartree
83	RY*(3)C3 s(60.28%)p0.43(26.09%)d0.23(13.63%)	0.000294749	1.445252608 Hartree
84	RY*(4)C3 s(3.12%)p25.38(79.31%)d5.62(17.57%)	0.000248702	0.611752307 Hartree
85	RY*(5)C3 s(4.13%)p20.29(83.88%)d2.90(11.99%)	0.000211101	0.793046428 Hartree
86	RY*(6)C3 s(23.32%)p1.40(32.66%)d1.89(44.02%)	0.000157662	1.052689393 Hartree
87	RY*(7)C3 s(33.41%)p1.05(35.01%)d0.95(31.58%)	0.000105477	1.070476385 Hartree
88	RY*(8)C3 s(5.81%)p9.07(52.66%)d7.15(41.53%)	0.000063377	1.622518233 Hartree
89	RY*(9)C3 s(0.44%)p84.23(36.75%)d99.99(62.81%)	0.000056869	1.180456490 Hartree
90	RY*(10)C3 s(99.24%)p0.00(0.24%)d0.01(0.52%)	0.000000280	23.987691355 Hartree
91	RY*(11)C3 s(25.39%)p2.90(73.56%)d0.04(1.04%)	0.000002400	1.221458901 Hartree
92	RY*(12)C3 s(0.58%)p99.99(96.19%)d5.56(3.23%)	0.000000968	3.408600775 Hartree
93	RY*(13)C3 s(7.19%)p5.87(42.22%)d7.04(50.59%)	0.000004034	1.136089116 Hartree
94	RY*(14)C3 s(3.60%)p1.64(5.90%)d25.14(90.50%)	0.000003070	3.490564955 Hartree
95	RY*(15)C3 s(6.68%)p7.22(48.25%)d6.74(45.07%)	0.000000334	1.014918034 Hartree
96	RY*(16)C3 s(0.34%)p24.01(8.14%)d99.99(91.52%)	0.000001141	3.021223378 Hartree
97	RY*(17)C3 s(0.94%)p9.71(9.10%)d96.03(89.96%)	0.000007354	1.211366342 Hartree
98	RY*(18)C3 s(0.10%)p29.56(2.83%)d99.99(97.07%)	0.000000828	3.373824987 Hartree
99	RY*(19)C3 s(2.36%)p41.28(97.47%)d0.07(0.17%)	0.000001257	2.937737382 Hartree
100	RY*(20)C3 s(1.36%)p1.66(2.26%)d70.88(96.38%)	0.000000477	3.639795914 Hartree
101	RY*(21)C3 s(13.50%)p1.24(16.79%)d5.16(69.71%)	0.000005516	1.378170192 Hartree
102	RY*(22)C3 s(4.85%)p0.32(1.55%)d19.31(93.60%)	0.000000850	3.442928129 Hartree
103	RY*(1)H4 s(97.37%)p0.03(2.63%)	0.001086835	0.899046780 Hartree
104	RY*(2)H4 s(53.93%)p0.85(46.07%)	0.000100691	2.565681367 Hartree
105	RY*(3)H4 s(2.58%)p37.72(97.42%)	0.000100824	2.043289187 Hartree
106	RY*(4)H4 s(12.06%)p7.29(87.94%)	0.000058418	2.241843271 Hartree
107	RY*(5)H4 s(34.09%)p1.93(65.91%)	0.000022976	2.302599641 Hartree
108	RY*(1)H5 s(95.32%)p0.05(4.68%)	0.001001143	0.994282414 Hartree
109	RY*(2)H5 s(34.41%)p1.91(65.59%)	0.000109238	2.500685968 Hartree
110	RY*(3)H5 s(0.29%)p99.99(99.71%)	0.000076883	1.993370725 Hartree
111	RY*(4)H5 s(38.98%)p1.57(61.02%)	0.000024259	2.123102041 Hartree
112	RY*(5)H5 s(31.03%)p2.22(68.97%)	0.000033427	2.278301812 Hartree
113	RY*(1)H6 s(97.45%)p0.03(2.55%)	0.001169869	0.940992402 Hartree
114	RY*(2)H6 s(50.19%)p0.99(49.81%)	0.000107283	2.482995179 Hartree
115	RY*(3)H6 s(2.99%)p32.49(97.01%)	0.000090589	2.145056231 Hartree
116	RY*(4)H6 s(13.87%)p6.21(86.13%)	0.000050419	2.213291430 Hartree
117	RY*(5)H6 s(35.54%)p1.81(64.46%)	0.000022401	2.236399350 Hartree
118	RY*(1)C7 s(0.15%)p99.99(94.64%)d35.57(5.22%)	0.006171135	0.828276953 Hartree
119	RY*(2)C7 s(1.29%)p61.30(79.30%)d15.00(19.41%)	0.001312036	1.032443393 Hartree
120	RY*(3)C7 s(32.30%)p0.87(28.06%)d1.23(39.64%)	0.000977674	1.359629623 Hartree
121	RY*(4)C7 s(20.24%)p3.44(69.69%)d0.50(10.07%)	0.000723529	1.446246690 Hartree
122	RY*(5)C7 s(17.65%)p3.09(54.48%)d1.58(27.87%)	0.000454051	0.922373667 Hartree
123	RY*(6)C7 s(32.01%)p1.71(54.68%)d0.42(13.31%)	0.000221285	1.332267535 Hartree
124	RY*(7)C7 s(25.70%)p1.39(35.80%)d1.50(38.50%)	0.000171296	1.639227341 Hartree
125	RY*(8)C7 s(5.37%)p4.96(26.65%)d12.65(67.97%)	0.000117256	1.582187781 Hartree
126	RY*(9)C7 s(3.10%)p24.44(75.68%)d6.85(21.23%)	0.000055490	2.556283563 Hartree
127	RY*(10)C7 s(20.30%)p1.10(22.42%)d2.82(57.27%)	0.000050426	2.112248671 Hartree
128	RY*(11)C7 s(10.29%)p3.90(40.15%)d4.82(49.56%)	0.000028820	1.559258215 Hartree
129	RY*(12)C7 s(3.91%)p5.71(22.34%)d18.85(73.75%)	0.000034693	3.064996626 Hartree
130	RY*(13)C7 s(21.54%)p3.38(72.78%)d0.26(5.68%)	0.000001834	2.613205997 Hartree
131	RY*(14)C7 s(1.23%)p8.60(10.55%)d71.91(88.22%)	0.000006186	3.154592578 Hartree
132	RY*(15)C7 s(0.09%)p32.54(2.79%)d99.99(97.13%)	0.000000588	1.062616173 Hartree
133	RY*(16)C7 s(91.77%)p0.04(3.80%)d0.05(4.43%)	0.000000486	22.159341962 Hartree
134	RY*(17)C7 s(2.71%)p32.98(89.49%)d2.87(7.80%)	0.000000175	0.654130564 Hartree
135	RY*(18)C7 s(0.19%)p33.96(6.39%)d99.99(93.42%)	0.000000039	3.549078103 Hartree
136	RY*(19)C7 s(1.29%)p63.88(82.59%)d12.46(16.11%)	0.000000961	3.122155625 Hartree
137	RY*(20)C7 s(4.98%)p2.39(11.93%)d16.67(83.08%)	0.000000693	3.379036511 Hartree
138	RY*(21)C7 s(2.94%)p4.78(14.08%)d28.18(82.97%)	0.000003309	1.638551929 Hartree
139	RY*(22)C7 s(0.88%)p3.27(2.89%)d99.99(96.23%)	0.000000096	3.474351706 Hartree
140	RY*(1)C8 s(10.81%)p8.01(86.54%)d0.25(2.66%)	0.003002524	0.868692941 Hartree
141	RY*(2)C8 s(0.35%)p99.99(87.22%)d35.41(12.43%)	0.001279715	0.920922516 Hartree
142	RY*(3)C8 s(30.10%)p2.02(60.73%)d0.30(9.17%)	0.000405465	2.053923387 Hartree
143	RY*(4)C8 s(19.01%)p3.00(57.11%)d1.26(23.88%)	0.000338580	0.945515788 Hartree
144	RY*(5)C8 s(25.92%)p2.27(58.91%)d0.59(15.17%)	0.000185951	0.551441335 Hartree
145	RY*(6)C8 s(1.71%)p26.15(44.78%)d31.25(53.51%)	0.000078635	1.476877745 Hartree
146	RY*(7)C8 s(13.21%)p2.39(31.57%)d4.18(55.22%)	0.000042578	1.727245502 Hartree
147	RY*(8)C8 s(28.11%)p2.48(69.59%)d0.08(2.30%)	0.000003416	0.432232348 Hartree
148	RY*(9)C8 s(11.81%)p4.34(51.20%)d3.13(37.00%)	0.000013052	2.371292609 Hartree
149	RY*(10)C8 s(4.99%)p13.71(68.46%)d5.32(26.55%)	0.000003992	1.977623745 Hartree
150	RY*(11)C8 s(4.57%)p17.07(77.99%)d3.82(17.44%)	0.000008406	0.444811163 Hartree
151	RY*(12)C8 s(0.21%)p99.99(99.49%)d1.45(0.30%)	0.000000316	3.413983969 Hartree
152	RY*(13)C8 s(8.81%)p2.69(23.69%)d7.66(67.50%)	0.000003113	1.515503654 Hartree
153	RY*(14)C8 s(12.22%)p0.68(8.30%)d6.50(79.48%)	0.000001260	3.003386577 Hartree
154	RY*(15)C8 s(0.04%)p57.42(2.18%)d99.99(97.78%)	0.000007881	1.449949240 Hartree
155	RY*(16)C8 s(0.52%)p18.78(9.69%)d99.99(89.79%)	0.000004900	2.946835278 Hartree
156	RY*(17)C8 s(0.64%)p12.23(7.86%)d99.99(91.50%)	0.000000820	1.804748865 Hartree
157	RY*(18)C8 s(0.91%)p5.82(5.29%)d99.99(93.80%)	0.000000201	3.326215605 Hartree
158	RY*(19)C8 s(10.58%)p2.36(24.99%)d6.09(64.43%)	0.000001961	1.750349866 Hartree
159	RY*(20)C8 s(16.05%)p0.62(9.98%)d4.61(73.97%)	0.000007580	2.746330980 Hartree
160	RY*(21)C8 s(99.04%)p0.01(0.66%)d0.00(0.31%)	0.000000103	23.926310167 Hartree
161	RY*(22)C8 s(0.43%)p34.19(14.65%)d99.99(84.92%)	0.000000352	3.509309507 Hartree
162	RY*(1)H9 s(86.60%)p0.15(13.40%)	0.000268593	1.283334563 Hartree
163	RY*(2)H9 s(50.14%)p0.99(49.86%)	0.000092795	2.226235349 Hartree
164	RY*(3)H9 s(1.03%)p96.03(98.97%)	0.000088872	2.097006830 Hartree
165	RY*(4)H9 s(38.92%)p1.57(61.08%)	0.000042854	2.315230919 Hartree
166	RY*(5)H9 s(23.35%)p3.28(76.65%)	0.000010419	2.265864821 Hartree
167	RY*(1)H10 s(97.51%)p0.03(2.49%)	0.000554433	0.901555195 Hartree
168	RY*(2)H10 s(58.37%)p0.71(41.63%)	0.000116997	2.202784291 Hartree
169	RY*(3)H10 s(0.64%)p99.99(99.36%)	0.000087603	2.179120722 Hartree
170	RY*(4)H10 s(19.93%)p4.02(80.07%)	0.000058409	2.513263555 Hartree
171	RY*(5)H10 s(23.59%)p3.24(76.41%)	0.000031126	2.376554126 Hartree
172	RY*(1)H11 s(97.08%)p0.03(2.92%)	0.000621080	0.924176034 Hartree
173	RY*(2)H11 s(55.59%)p0.80(44.41%)	0.000112571	2.241053386 Hartree
174	RY*(3)H11 s(0.12%)p99.99(99.88%)	0.000086313	2.113253762 Hartree
175	RY*(4)H11 s(19.90%)p4.02(80.10%)	0.000051712	2.578183244 Hartree
176	RY*(5)H11 s(27.35%)p2.66(72.65%)	0.000029399	2.352328068 Hartree
177	RY*(1)H12 s(97.56%)p0.03(2.44%)	0.001135407	0.992297355 Hartree
178	RY*(2)H12 s(58.64%)p0.71(41.36%)	0.000128763	2.255541328 Hartree
179	RY*(3)H12 s(0.99%)p99.66(99.01%)	0.000078382	2.399296090 Hartree
180	RY*(4)H12 s(2.54%)p38.36(97.46%)	0.000046705	2.589127887 Hartree
181	RY*(5)H12 s(40.31%)p1.48(59.69%)	0.000040530	2.157084122 Hartree
182	RY*(1)H13 s(96.89%)p0.03(3.11%)	0.001187444	1.007413454 Hartree
183	RY*(2)H13 s(42.23%)p1.37(57.77%)	0.000120412	2.228545410 Hartree
184	RY*(3)H13 s(1.92%)p51.11(98.08%)	0.000099670	2.258763624 Hartree
185	RY*(4)H13 s(9.37%)p9.67(90.63%)	0.000043509	2.555860265 Hartree
186	RY*(5)H13 s(49.63%)p1.01(50.37%)	0.000029908	2.234537839 Hartree
187	RY*(1)H14 s(97.89%)p0.02(2.11%)	0.000875545	0.924896300 Hartree
188	RY*(2)H14 s(35.54%)p1.81(64.46%)	0.000095063	2.293710589 Hartree
189	RY*(3)H14 s(3.84%)p25.07(96.16%)	0.000084056	2.208470969 Hartree
190	RY*(4)H14 s(9.23%)p9.84(90.77%)	0.000053225	2.512858198 Hartree
191	RY*(5)H14 s(53.54%)p0.87(46.46%)	0.000040461	2.092344543 Hartree
192	RY*(1)H15 s(95.98%)p0.04(4.02%)	0.000909807	0.943220350 Hartree
193	RY*(2)H15 s(0.79%)p99.99(99.21%)	0.000090739	2.073762428 Hartree
194	RY*(3)H15 s(34.84%)p1.87(65.16%)	0.000099399	2.474793174 Hartree
195	RY*(4)H15 s(9.74%)p9.27(90.26%)	0.000028836	2.460486595 Hartree
196	RY*(5)H15 s(58.68%)p0.70(41.32%)	0.000035458	2.072879323 Hartree
197	RY*(1)H16 s(97.85%)p0.02(2.15%)	0.001158253	0.969456103 Hartree
198	RY*(2)H16 s(58.52%)p0.71(41.48%)	0.000101372	2.607828142 Hartree
199	RY*(3)H16 s(0.80%)p99.99(99.20%)	0.000092218	2.048705450 Hartree
200	RY*(4)H16 s(3.30%)p29.30(96.70%)	0.000064719	2.248672422 Hartree
201	RY*(5)H16 s(39.57%)p1.53(60.43%)	0.000025795	2.236714856 Hartree

Natural Bond Orbitals

Display Range		- / 201
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	1, 2	1.983229101	-1.129281343 Hartree
2	BD(1)C1-H14	3, 4	1.956964395	-0.874217642 Hartree
3	BD(1)C1-H15	5, 6	1.931024077	-0.859951581 Hartree
4	BD(1)C1-H16	7, 8	1.986876130	-0.888672365 Hartree
5	BD(1)C2-C3	9, 10	1.983970195	-1.128972140 Hartree
6	BD(1)C2-C7	11, 12	1.980907439	-1.124934207 Hartree
7	BD(1)C3-H4	13, 14	1.984321439	-0.888445528 Hartree
8	BD(1)C3-H5	15, 16	1.920824230	-0.854356855 Hartree
9	BD(1)C3-H6	17, 18	1.967204179	-0.879433040 Hartree
10	BD(1)C7-C8	19, 20	1.988342841	-1.005102251 Hartree
11	BD(1)C7-H12	21, 22	1.953935536	-0.859986549 Hartree
12	BD(1)C7-H13	23, 24	1.903865253	-0.832891475 Hartree
13	BD(1)C8-H9	25, 26	1.987591084	-0.835508281 Hartree
14	BD(1)C8-H10	27, 28	1.989396007	-0.844493701 Hartree
15	BD(1)C8-H11	29, 30	1.988572930	-0.841542251 Hartree
16	CR(1)C1	31	1.999219049	-11.272146945 Hartree
17	CR(1)C2	32	1.999279527	-11.405071941 Hartree
18	CR(1)C3	33	1.999226611	-11.273647613 Hartree
19	CR(1)C7	34	1.999135250	-11.279702905 Hartree
20	CR(1)C8	35	1.999466362	-11.237267876 Hartree
21	LP*(1)C2	36	0.310432905	-0.164207976 Hartree
22	RY*(1)C1	37	0.005280932	0.815484839 Hartree
23	RY*(2)C1	38	0.000752798	1.048818573 Hartree
24	RY*(3)C1	39	0.000396947	0.573473268 Hartree
25	RY*(4)C1	40	0.000306220	0.666813330 Hartree
26	RY*(5)C1	41	0.000218843	1.020136010 Hartree
27	RY*(6)C1	42	0.000167225	1.056035472 Hartree
28	RY*(7)C1	43	0.000141263	1.339431932 Hartree
29	RY*(8)C1	44	0.000088224	0.931511712 Hartree
30	RY*(9)C1	45	0.000059201	1.737695426 Hartree
31	RY*(10)C1	46	0.000008072	3.349145693 Hartree
32	RY*(11)C1	47	0.000011181	1.583784184 Hartree
33	RY*(12)C1	48	0.000000403	3.424676568 Hartree
34	RY*(13)C1	49	0.000000486	23.053190209 Hartree
35	RY*(14)C1	50	0.000001859	3.676172461 Hartree
36	RY*(15)C1	51	0.000004777	1.017608962 Hartree
37	RY*(16)C1	52	0.000000176	3.564077269 Hartree
38	RY*(17)C1	53	0.000000222	1.194478084 Hartree
39	RY*(18)C1	54	0.000001378	2.815706785 Hartree
40	RY*(19)C1	55	0.000003772	1.547380870 Hartree
41	RY*(20)C1	56	0.000000283	3.526978591 Hartree
42	RY*(21)C1	57	0.000007093	1.173162342 Hartree
43	RY*(22)C1	58	0.000002432	3.541631247 Hartree
44	RY*(1)C2	59	0.006059195	0.742276359 Hartree
45	RY*(2)C2	60	0.004833948	0.739193906 Hartree
46	RY*(3)C2	61	0.001288775	1.629572530 Hartree
47	RY*(4)C2	62	0.001172389	1.886502778 Hartree
48	RY*(5)C2	63	0.000906513	1.768551419 Hartree
49	RY*(6)C2	64	0.000566973	1.522364114 Hartree
50	RY*(7)C2	65	0.000402134	2.430991401 Hartree
51	RY*(8)C2	66	0.000197214	1.793728646 Hartree
52	RY*(9)C2	67	0.000169556	1.606260149 Hartree
53	RY*(10)C2	68	0.000071085	2.581801587 Hartree
54	RY*(11)C2	69	0.000078046	1.282610344 Hartree
55	RY*(12)C2	70	0.000052009	2.759360978 Hartree
56	RY*(13)C2	71	0.000006022	1.662534348 Hartree
57	RY*(14)C2	72	0.000011819	1.609918841 Hartree
58	RY*(15)C2	73	0.000000564	3.081015256 Hartree
59	RY*(16)C2	74	0.000000208	2.381913655 Hartree
60	RY*(17)C2	75	0.000002066	22.793584435 Hartree
61	RY*(18)C2	76	0.000003107	1.588113272 Hartree
62	RY*(19)C2	77	0.000000156	2.905697285 Hartree
63	RY*(20)C2	78	0.000002695	0.705538551 Hartree
64	RY*(21)C2	79	0.000000302	3.061384161 Hartree
65	RY*(22)C2	80	0.000000870	3.486872403 Hartree
66	RY*(1)C3	81	0.006587750	0.760930113 Hartree
67	RY*(2)C3	82	0.000394946	0.829138098 Hartree
68	RY*(3)C3	83	0.000294749	1.445252608 Hartree
69	RY*(4)C3	84	0.000248702	0.611752307 Hartree
70	RY*(5)C3	85	0.000211101	0.793046428 Hartree
71	RY*(6)C3	86	0.000157662	1.052689393 Hartree
72	RY*(7)C3	87	0.000105477	1.070476385 Hartree
73	RY*(8)C3	88	0.000063377	1.622518233 Hartree
74	RY*(9)C3	89	0.000056869	1.180456490 Hartree
75	RY*(10)C3	90	0.000000280	23.987691355 Hartree
76	RY*(11)C3	91	0.000002400	1.221458901 Hartree
77	RY*(12)C3	92	0.000000968	3.408600775 Hartree
78	RY*(13)C3	93	0.000004034	1.136089116 Hartree
79	RY*(14)C3	94	0.000003070	3.490564955 Hartree
80	RY*(15)C3	95	0.000000334	1.014918034 Hartree
81	RY*(16)C3	96	0.000001141	3.021223378 Hartree
82	RY*(17)C3	97	0.000007354	1.211366342 Hartree
83	RY*(18)C3	98	0.000000828	3.373824987 Hartree
84	RY*(19)C3	99	0.000001257	2.937737382 Hartree
85	RY*(20)C3	100	0.000000477	3.639795914 Hartree
86	RY*(21)C3	101	0.000005516	1.378170192 Hartree
87	RY*(22)C3	102	0.000000850	3.442928129 Hartree
88	RY*(1)H4	103	0.001086835	0.899046780 Hartree
89	RY*(2)H4	104	0.000100691	2.565681367 Hartree
90	RY*(3)H4	105	0.000100824	2.043289187 Hartree
91	RY*(4)H4	106	0.000058418	2.241843271 Hartree
92	RY*(5)H4	107	0.000022976	2.302599641 Hartree
93	RY*(1)H5	108	0.001001143	0.994282414 Hartree
94	RY*(2)H5	109	0.000109238	2.500685968 Hartree
95	RY*(3)H5	110	0.000076883	1.993370725 Hartree
96	RY*(4)H5	111	0.000024259	2.123102041 Hartree
97	RY*(5)H5	112	0.000033427	2.278301812 Hartree
98	RY*(1)H6	113	0.001169869	0.940992402 Hartree
99	RY*(2)H6	114	0.000107283	2.482995179 Hartree
100	RY*(3)H6	115	0.000090589	2.145056231 Hartree
101	RY*(4)H6	116	0.000050419	2.213291430 Hartree
102	RY*(5)H6	117	0.000022401	2.236399350 Hartree
103	RY*(1)C7	118	0.006171135	0.828276953 Hartree
104	RY*(2)C7	119	0.001312036	1.032443393 Hartree
105	RY*(3)C7	120	0.000977674	1.359629623 Hartree
106	RY*(4)C7	121	0.000723529	1.446246690 Hartree
107	RY*(5)C7	122	0.000454051	0.922373667 Hartree
108	RY*(6)C7	123	0.000221285	1.332267535 Hartree
109	RY*(7)C7	124	0.000171296	1.639227341 Hartree
110	RY*(8)C7	125	0.000117256	1.582187781 Hartree
111	RY*(9)C7	126	0.000055490	2.556283563 Hartree
112	RY*(10)C7	127	0.000050426	2.112248671 Hartree
113	RY*(11)C7	128	0.000028820	1.559258215 Hartree
114	RY*(12)C7	129	0.000034693	3.064996626 Hartree
115	RY*(13)C7	130	0.000001834	2.613205997 Hartree
116	RY*(14)C7	131	0.000006186	3.154592578 Hartree
117	RY*(15)C7	132	0.000000588	1.062616173 Hartree
118	RY*(16)C7	133	0.000000486	22.159341962 Hartree
119	RY*(17)C7	134	0.000000175	0.654130564 Hartree
120	RY*(18)C7	135	0.000000039	3.549078103 Hartree
121	RY*(19)C7	136	0.000000961	3.122155625 Hartree
122	RY*(20)C7	137	0.000000693	3.379036511 Hartree
123	RY*(21)C7	138	0.000003309	1.638551929 Hartree
124	RY*(22)C7	139	0.000000096	3.474351706 Hartree
125	RY*(1)C8	140	0.003002524	0.868692941 Hartree
126	RY*(2)C8	141	0.001279715	0.920922516 Hartree
127	RY*(3)C8	142	0.000405465	2.053923387 Hartree
128	RY*(4)C8	143	0.000338580	0.945515788 Hartree
129	RY*(5)C8	144	0.000185951	0.551441335 Hartree
130	RY*(6)C8	145	0.000078635	1.476877745 Hartree
131	RY*(7)C8	146	0.000042578	1.727245502 Hartree
132	RY*(8)C8	147	0.000003416	0.432232348 Hartree
133	RY*(9)C8	148	0.000013052	2.371292609 Hartree
134	RY*(10)C8	149	0.000003992	1.977623745 Hartree
135	RY*(11)C8	150	0.000008406	0.444811163 Hartree
136	RY*(12)C8	151	0.000000316	3.413983969 Hartree
137	RY*(13)C8	152	0.000003113	1.515503654 Hartree
138	RY*(14)C8	153	0.000001260	3.003386577 Hartree
139	RY*(15)C8	154	0.000007881	1.449949240 Hartree
140	RY*(16)C8	155	0.000004900	2.946835278 Hartree
141	RY*(17)C8	156	0.000000820	1.804748865 Hartree
142	RY*(18)C8	157	0.000000201	3.326215605 Hartree
143	RY*(19)C8	158	0.000001961	1.750349866 Hartree
144	RY*(20)C8	159	0.000007580	2.746330980 Hartree
145	RY*(21)C8	160	0.000000103	23.926310167 Hartree
146	RY*(22)C8	161	0.000000352	3.509309507 Hartree
147	RY*(1)H9	162	0.000268593	1.283334563 Hartree
148	RY*(2)H9	163	0.000092795	2.226235349 Hartree
149	RY*(3)H9	164	0.000088872	2.097006830 Hartree
150	RY*(4)H9	165	0.000042854	2.315230919 Hartree
151	RY*(5)H9	166	0.000010419	2.265864821 Hartree
152	RY*(1)H10	167	0.000554433	0.901555195 Hartree
153	RY*(2)H10	168	0.000116997	2.202784291 Hartree
154	RY*(3)H10	169	0.000087603	2.179120722 Hartree
155	RY*(4)H10	170	0.000058409	2.513263555 Hartree
156	RY*(5)H10	171	0.000031126	2.376554126 Hartree
157	RY*(1)H11	172	0.000621080	0.924176034 Hartree
158	RY*(2)H11	173	0.000112571	2.241053386 Hartree
159	RY*(3)H11	174	0.000086313	2.113253762 Hartree
160	RY*(4)H11	175	0.000051712	2.578183244 Hartree
161	RY*(5)H11	176	0.000029399	2.352328068 Hartree
162	RY*(1)H12	177	0.001135407	0.992297355 Hartree
163	RY*(2)H12	178	0.000128763	2.255541328 Hartree
164	RY*(3)H12	179	0.000078382	2.399296090 Hartree
165	RY*(4)H12	180	0.000046705	2.589127887 Hartree
166	RY*(5)H12	181	0.000040530	2.157084122 Hartree
167	RY*(1)H13	182	0.001187444	1.007413454 Hartree
168	RY*(2)H13	183	0.000120412	2.228545410 Hartree
169	RY*(3)H13	184	0.000099670	2.258763624 Hartree
170	RY*(4)H13	185	0.000043509	2.555860265 Hartree
171	RY*(5)H13	186	0.000029908	2.234537839 Hartree
172	RY*(1)H14	187	0.000875545	0.924896300 Hartree
173	RY*(2)H14	188	0.000095063	2.293710589 Hartree
174	RY*(3)H14	189	0.000084056	2.208470969 Hartree
175	RY*(4)H14	190	0.000053225	2.512858198 Hartree
176	RY*(5)H14	191	0.000040461	2.092344543 Hartree
177	RY*(1)H15	192	0.000909807	0.943220350 Hartree
178	RY*(2)H15	193	0.000090739	2.073762428 Hartree
179	RY*(3)H15	194	0.000099399	2.474793174 Hartree
180	RY*(4)H15	195	0.000028836	2.460486595 Hartree
181	RY*(5)H15	196	0.000035458	2.072879323 Hartree
182	RY*(1)H16	197	0.001158253	0.969456103 Hartree
183	RY*(2)H16	198	0.000101372	2.607828142 Hartree
184	RY*(3)H16	199	0.000092218	2.048705450 Hartree
185	RY*(4)H16	200	0.000064719	2.248672422 Hartree
186	RY*(5)H16	201	0.000025795	2.236714856 Hartree
187	BD*(1)C1-C2		0.016329960	0.493994084 Hartree
188	BD*(1)C1-H14		0.005306981	0.423292827 Hartree
189	BD*(1)C1-H15		0.003204937	0.399383127 Hartree
190	BD*(1)C1-H16		0.005548905	0.444353697 Hartree
191	BD*(1)C2-C3		0.013047735	0.495436160 Hartree
192	BD*(1)C2-C7		0.023055683	0.507657598 Hartree
193	BD*(1)C3-H4		0.005662135	0.438574234 Hartree
194	BD*(1)C3-H5		0.003190443	0.390188300 Hartree
195	BD*(1)C3-H6		0.005281101	0.426794534 Hartree
196	BD*(1)C7-C8		0.006632069	0.460909527 Hartree
197	BD*(1)C7-H12		0.013872121	0.422815377 Hartree
198	BD*(1)C7-H13		0.012378430	0.381015597 Hartree
199	BD*(1)C8-H9		0.003017018	0.491171088 Hartree
200	BD*(1)C8-H10		0.004565814	0.475786577 Hartree
201	BD*(1)C8-H11		0.004996585	0.474140936 Hartree

Quote

I HAVE NOT FAILED, I HAVE ONLY DISCOVERED 10,000 WAYS THAT DIDN'T WORK. -- THOMAS A. EDISON

WebMO Job Summary

592182: 1. C5H11(+1) tertiary cation, Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote