WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₈H₁₆
Symmetry	C2
Basis	6-31G(d)
RB3LYP Energy	-314.481353389 Hartree
Dipole Moment	0.0135 Debye
Server	batch (397081)
CPU time	31.1 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	2.3222570	0.07746215550
b	1.4620372	0.04876831158
c	1.0529012	0.03512100361

Partial Charges

Atom	Symbol	Charge
1	C	-0.438985
2	C	-0.324970
3	C	0.119807
4	C	0.119807
5	C	-0.324970
6	C	-0.438985
7	H	0.148976
8	H	0.144618
9	H	0.140263
10	H	0.133662
11	H	0.142591
12	C	-0.517357
13	H	0.150498
14	H	0.149883
15	H	0.151013
16	C	-0.517357
17	H	0.151013
18	H	0.150498
19	H	0.149883
20	H	0.142591
21	H	0.133662
22	H	0.144618
23	H	0.140263
24	H	0.148976

Molecular Orbitals

Display Range		- / 152
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-10.17741 Hartree
2	-	2	-10.17733 Hartree
3	-	2	-10.17719 Hartree
4	-	2	-10.17650 Hartree
5	-	2	-10.17207 Hartree
6	-	2	-10.17206 Hartree
7	-	2	-10.17183 Hartree
8	-	2	-10.17183 Hartree
9	-	2	-0.81750 Hartree
10	-	2	-0.76466 Hartree
11	-	2	-0.72939 Hartree
12	-	2	-0.70076 Hartree
13	-	2	-0.65385 Hartree
14	-	2	-0.61570 Hartree
15	-	2	-0.58905 Hartree
16	-	2	-0.48794 Hartree
17	-	2	-0.47284 Hartree
18	-	2	-0.44444 Hartree
19	-	2	-0.42636 Hartree
20	-	2	-0.41917 Hartree
21	-	2	-0.40607 Hartree
22	-	2	-0.38924 Hartree
23	-	2	-0.38776 Hartree
24	-	2	-0.38512 Hartree
25	-	2	-0.36709 Hartree
26	-	2	-0.36097 Hartree
27	-	2	-0.35838 Hartree
28	-	2	-0.34075 Hartree
29	-	2	-0.33477 Hartree
30	-	2	-0.32472 Hartree
31	-	2	-0.29974 Hartree
32	-	2	-0.21551 Hartree
33	-	0	0.03323 Hartree
34	-	0	0.08535 Hartree
35	-	0	0.10493 Hartree
36	-	0	0.12314 Hartree
37	-	0	0.13294 Hartree
38	-	0	0.14252 Hartree
39	-	0	0.15171 Hartree
40	-	0	0.16006 Hartree
41	-	0	0.16701 Hartree
42	-	0	0.17113 Hartree
43	-	0	0.17871 Hartree
44	-	0	0.18628 Hartree
45	-	0	0.19859 Hartree
46	-	0	0.20797 Hartree
47	-	0	0.21288 Hartree
48	-	0	0.22034 Hartree
49	-	0	0.24109 Hartree
50	-	0	0.24797 Hartree
51	-	0	0.25827 Hartree
52	-	0	0.26086 Hartree
53	-	0	0.26898 Hartree
54	-	0	0.27630 Hartree
55	-	0	0.36798 Hartree
56	-	0	0.46508 Hartree
57	-	0	0.49790 Hartree
58	-	0	0.51216 Hartree
59	-	0	0.52104 Hartree
60	-	0	0.53192 Hartree
61	-	0	0.55102 Hartree
62	-	0	0.55596 Hartree
63	-	0	0.58540 Hartree
64	-	0	0.58846 Hartree
65	-	0	0.60849 Hartree
66	-	0	0.61616 Hartree
67	-	0	0.62799 Hartree
68	-	0	0.65314 Hartree
69	-	0	0.67240 Hartree
70	-	0	0.69810 Hartree
71	-	0	0.70209 Hartree
72	-	0	0.73464 Hartree
73	-	0	0.76714 Hartree
74	-	0	0.77443 Hartree
75	-	0	0.80274 Hartree
76	-	0	0.80943 Hartree
77	-	0	0.82469 Hartree
78	-	0	0.84015 Hartree
79	-	0	0.85546 Hartree
80	-	0	0.87997 Hartree
81	-	0	0.88188 Hartree
82	-	0	0.90297 Hartree
83	-	0	0.90708 Hartree
84	-	0	0.91126 Hartree
85	-	0	0.92630 Hartree
86	-	0	0.93597 Hartree
87	-	0	0.94861 Hartree
88	-	0	0.95313 Hartree
89	-	0	0.97074 Hartree
90	-	0	0.97957 Hartree
91	-	0	0.99099 Hartree
92	-	0	0.99552 Hartree
93	-	0	1.01769 Hartree
94	-	0	1.02649 Hartree
95	-	0	1.05875 Hartree
96	-	0	1.06187 Hartree
97	-	0	1.14931 Hartree
98	-	0	1.17485 Hartree
99	-	0	1.23986 Hartree
100	-	0	1.28871 Hartree
101	-	0	1.37738 Hartree
102	-	0	1.42004 Hartree
103	-	0	1.47211 Hartree
104	-	0	1.48173 Hartree
105	-	0	1.48355 Hartree
106	-	0	1.61852 Hartree
107	-	0	1.66035 Hartree
108	-	0	1.68565 Hartree
109	-	0	1.74603 Hartree
110	-	0	1.76005 Hartree
111	-	0	1.78121 Hartree
112	-	0	1.79677 Hartree
113	-	0	1.86468 Hartree
114	-	0	1.87619 Hartree
115	-	0	1.89739 Hartree
116	-	0	1.94539 Hartree
117	-	0	1.94950 Hartree
118	-	0	1.97892 Hartree
119	-	0	2.00997 Hartree
120	-	0	2.02711 Hartree
121	-	0	2.03527 Hartree
122	-	0	2.11418 Hartree
123	-	0	2.12317 Hartree
124	-	0	2.15516 Hartree
125	-	0	2.16185 Hartree
126	-	0	2.16295 Hartree
127	-	0	2.25218 Hartree
128	-	0	2.28358 Hartree
129	-	0	2.30318 Hartree
130	-	0	2.31726 Hartree
131	-	0	2.32450 Hartree
132	-	0	2.35919 Hartree
133	-	0	2.38989 Hartree
134	-	0	2.39163 Hartree
135	-	0	2.41937 Hartree
136	-	0	2.50240 Hartree
137	-	0	2.53299 Hartree
138	-	0	2.54387 Hartree
139	-	0	2.60184 Hartree
140	-	0	2.61427 Hartree
141	-	0	2.68696 Hartree
142	-	0	2.75422 Hartree
143	-	0	2.92570 Hartree
144	-	0	3.09130 Hartree
145	-	0	4.10134 Hartree
146	-	0	4.16002 Hartree
147	-	0	4.22641 Hartree
148	-	0	4.27078 Hartree
149	-	0	4.36473 Hartree
150	-	0	4.43839 Hartree
151	-	0	4.50543 Hartree
152	-	0	4.62915 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.67131
2	C	-0.47789
3	C	-0.02183
4	C	-0.02183
5	C	-0.47789
6	C	-0.67131
7	H	0.22826
8	H	0.22570
9	H	0.23076
10	H	0.23645
11	H	0.23710
12	C	-0.69237
13	H	0.23641
14	H	0.23459
15	H	0.23413
16	C	-0.69237
17	H	0.23413
18	H	0.23641
19	H	0.23459
20	H	0.23710
21	H	0.23645
22	H	0.22570
23	H	0.23076
24	H	0.22826

Natural Atomic Orbitals

Display Range		- / 152
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994562	-10.171793736 Hartree
2	C1 Val(2s)	1.110461328	-0.178479779 Hartree
3	C1 Ryd(3s)	0.000303155	1.317808523 Hartree
4	C1 Ryd(4s)	0.000026865	4.223598389 Hartree
5	C1 Val(2p)	1.103604201	-0.049179579 Hartree
6	C1 Ryd(3p)	0.000705219	0.576591478 Hartree
7	C1 Val(2p)	1.225774147	-0.069917083 Hartree
8	C1 Ryd(3p)	0.001184705	0.677174392 Hartree
9	C1 Val(2p)	1.223637643	-0.070508288 Hartree
10	C1 Ryd(3p)	0.001433757	0.686953614 Hartree
11	C1 Ryd(3d)	0.001085359	2.113959469 Hartree
12	C1 Ryd(3d)	0.000618676	1.992936558 Hartree
13	C1 Ryd(3d)	0.001361390	2.150590396 Hartree
14	C1 Ryd(3d)	0.000446229	1.999536557 Hartree
15	C1 Ryd(3d)	0.000673726	2.001746706 Hartree
16	C2 Cor(1s)	1.999994025	-10.177260661 Hartree
17	C2 Val(2s)	1.036786189	-0.146156656 Hartree
18	C2 Ryd(3s)	0.000548227	1.436504986 Hartree
19	C2 Ryd(4s)	0.000033307	4.349270039 Hartree
20	C2 Val(2p)	1.111235212	-0.051390269 Hartree
21	C2 Ryd(3p)	0.000805618	0.676706688 Hartree
22	C2 Val(2p)	1.187001330	-0.063232971 Hartree
23	C2 Ryd(3p)	0.003475258	0.832997452 Hartree
24	C2 Val(2p)	1.131351393	-0.047519718 Hartree
25	C2 Ryd(3p)	0.002501748	0.715710005 Hartree
26	C2 Ryd(3d)	0.001207260	2.134097704 Hartree
27	C2 Ryd(3d)	0.000762502	2.022036335 Hartree
28	C2 Ryd(3d)	0.001001179	2.221877136 Hartree
29	C2 Ryd(3d)	0.000450712	2.060995122 Hartree
30	C2 Ryd(3d)	0.000735295	2.161557538 Hartree
31	C3 Cor(1s)	1.999996197	-10.176870404 Hartree
32	C3 Val(2s)	0.884610368	-0.045943191 Hartree
33	C3 Ryd(3s)	0.000816011	1.095872418 Hartree
34	C3 Ryd(4s)	0.000060817	4.361790121 Hartree
35	C3 Val(2p)	1.012386226	-0.072989863 Hartree
36	C3 Ryd(3p)	0.003518109	0.748442357 Hartree
37	C3 Val(2p)	1.085796548	0.025227244 Hartree
38	C3 Ryd(3p)	0.001919041	0.893133790 Hartree
39	C3 Val(2p)	1.025581832	0.005860431 Hartree
40	C3 Ryd(3p)	0.003857866	1.121470942 Hartree
41	C3 Ryd(3d)	0.000898575	1.997783276 Hartree
42	C3 Ryd(3d)	0.000211238	1.912943428 Hartree
43	C3 Ryd(3d)	0.000821612	2.427393806 Hartree
44	C3 Ryd(3d)	0.000611325	2.389490567 Hartree
45	C3 Ryd(3d)	0.000748141	2.260575837 Hartree
46	C4 Cor(1s)	1.999996197	-10.176870404 Hartree
47	C4 Val(2s)	0.884610368	-0.045943191 Hartree
48	C4 Ryd(3s)	0.000816011	1.095872418 Hartree
49	C4 Ryd(4s)	0.000060817	4.361790121 Hartree
50	C4 Val(2p)	1.012386226	-0.072989863 Hartree
51	C4 Ryd(3p)	0.003518109	0.748442357 Hartree
52	C4 Val(2p)	1.085796548	0.025227244 Hartree
53	C4 Ryd(3p)	0.001919041	0.893133790 Hartree
54	C4 Val(2p)	1.025581832	0.005860431 Hartree
55	C4 Ryd(3p)	0.003857866	1.121470942 Hartree
56	C4 Ryd(3d)	0.000898575	1.997783276 Hartree
57	C4 Ryd(3d)	0.000211238	1.912943428 Hartree
58	C4 Ryd(3d)	0.000821612	2.427393806 Hartree
59	C4 Ryd(3d)	0.000611325	2.389490567 Hartree
60	C4 Ryd(3d)	0.000748141	2.260575837 Hartree
61	C5 Cor(1s)	1.999994025	-10.177260661 Hartree
62	C5 Val(2s)	1.036786189	-0.146156656 Hartree
63	C5 Ryd(3s)	0.000548227	1.436504986 Hartree
64	C5 Ryd(4s)	0.000033307	4.349270039 Hartree
65	C5 Val(2p)	1.111235212	-0.051390269 Hartree
66	C5 Ryd(3p)	0.000805618	0.676706688 Hartree
67	C5 Val(2p)	1.187001330	-0.063232971 Hartree
68	C5 Ryd(3p)	0.003475258	0.832997452 Hartree
69	C5 Val(2p)	1.131351393	-0.047519718 Hartree
70	C5 Ryd(3p)	0.002501748	0.715710005 Hartree
71	C5 Ryd(3d)	0.001207260	2.134097704 Hartree
72	C5 Ryd(3d)	0.000762502	2.022036335 Hartree
73	C5 Ryd(3d)	0.001001179	2.221877136 Hartree
74	C5 Ryd(3d)	0.000450712	2.060995122 Hartree
75	C5 Ryd(3d)	0.000735295	2.161557538 Hartree
76	C6 Cor(1s)	1.999994562	-10.171793736 Hartree
77	C6 Val(2s)	1.110461328	-0.178479779 Hartree
78	C6 Ryd(3s)	0.000303155	1.317808523 Hartree
79	C6 Ryd(4s)	0.000026865	4.223598389 Hartree
80	C6 Val(2p)	1.103604201	-0.049179579 Hartree
81	C6 Ryd(3p)	0.000705219	0.576591478 Hartree
82	C6 Val(2p)	1.225774147	-0.069917083 Hartree
83	C6 Ryd(3p)	0.001184705	0.677174392 Hartree
84	C6 Val(2p)	1.223637643	-0.070508288 Hartree
85	C6 Ryd(3p)	0.001433757	0.686953614 Hartree
86	C6 Ryd(3d)	0.001085359	2.113959469 Hartree
87	C6 Ryd(3d)	0.000618676	1.992936558 Hartree
88	C6 Ryd(3d)	0.001361390	2.150590396 Hartree
89	C6 Ryd(3d)	0.000446229	1.999536557 Hartree
90	C6 Ryd(3d)	0.000673726	2.001746706 Hartree
91	H7 Val(1s)	0.770785183	0.108891009 Hartree
92	H7 Ryd(2s)	0.000952812	0.695914229 Hartree
93	H8 Val(1s)	0.773424093	0.105840672 Hartree
94	H8 Ryd(2s)	0.000880678	0.700028280 Hartree
95	H9 Val(1s)	0.768234332	0.107042435 Hartree
96	H9 Ryd(2s)	0.001004659	0.662211498 Hartree
97	H10 Val(1s)	0.761980938	0.107376531 Hartree
98	H10 Ryd(2s)	0.001571831	0.688893950 Hartree
99	H11 Val(1s)	0.761647468	0.115526692 Hartree
100	H11 Ryd(2s)	0.001250792	0.755588656 Hartree
101	C12 Cor(1s)	1.999994416	-10.172032917 Hartree
102	C12 Val(2s)	1.098250902	-0.168437037 Hartree
103	C12 Ryd(3s)	0.000193929	1.319116606 Hartree
104	C12 Ryd(4s)	0.000023939	4.274831513 Hartree
105	C12 Val(2p)	1.237619598	-0.076625807 Hartree
106	C12 Ryd(3p)	0.000197253	0.665635883 Hartree
107	C12 Val(2p)	1.197173231	-0.066515519 Hartree
108	C12 Ryd(3p)	0.001672653	0.642387739 Hartree
109	C12 Val(2p)	1.151344728	-0.051370909 Hartree
110	C12 Ryd(3p)	0.001674568	0.625671809 Hartree
111	C12 Ryd(3d)	0.001533880	2.169335221 Hartree
112	C12 Ryd(3d)	0.000274579	1.822588590 Hartree
113	C12 Ryd(3d)	0.001032969	2.237524261 Hartree
114	C12 Ryd(3d)	0.000337685	1.957166739 Hartree
115	C12 Ryd(3d)	0.001047220	2.205640078 Hartree
116	H13 Val(1s)	0.762371961	0.099621205 Hartree
117	H13 Ryd(2s)	0.001213176	0.682103193 Hartree
118	H14 Val(1s)	0.764349815	0.101442067 Hartree
119	H14 Ryd(2s)	0.001055602	0.714846851 Hartree
120	H15 Val(1s)	0.765238569	0.115221147 Hartree
121	H15 Ryd(2s)	0.000632418	0.724868324 Hartree
122	C16 Cor(1s)	1.999994416	-10.172032917 Hartree
123	C16 Val(2s)	1.098250902	-0.168437037 Hartree
124	C16 Ryd(3s)	0.000193929	1.319116606 Hartree
125	C16 Ryd(4s)	0.000023939	4.274831513 Hartree
126	C16 Val(2p)	1.237619598	-0.076625807 Hartree
127	C16 Ryd(3p)	0.000197253	0.665635883 Hartree
128	C16 Val(2p)	1.197173231	-0.066515519 Hartree
129	C16 Ryd(3p)	0.001672653	0.642387739 Hartree
130	C16 Val(2p)	1.151344728	-0.051370909 Hartree
131	C16 Ryd(3p)	0.001674568	0.625671809 Hartree
132	C16 Ryd(3d)	0.001533880	2.169335221 Hartree
133	C16 Ryd(3d)	0.000274579	1.822588590 Hartree
134	C16 Ryd(3d)	0.001032969	2.237524261 Hartree
135	C16 Ryd(3d)	0.000337685	1.957166739 Hartree
136	C16 Ryd(3d)	0.001047220	2.205640078 Hartree
137	H17 Val(1s)	0.765238569	0.115221147 Hartree
138	H17 Ryd(2s)	0.000632418	0.724868324 Hartree
139	H18 Val(1s)	0.762371961	0.099621205 Hartree
140	H18 Ryd(2s)	0.001213176	0.682103193 Hartree
141	H19 Val(1s)	0.764349815	0.101442067 Hartree
142	H19 Ryd(2s)	0.001055602	0.714846851 Hartree
143	H20 Val(1s)	0.761647468	0.115526692 Hartree
144	H20 Ryd(2s)	0.001250792	0.755588656 Hartree
145	H21 Val(1s)	0.761980938	0.107376531 Hartree
146	H21 Ryd(2s)	0.001571831	0.688893950 Hartree
147	H22 Val(1s)	0.773424093	0.105840672 Hartree
148	H22 Ryd(2s)	0.000880678	0.700028280 Hartree
149	H23 Val(1s)	0.768234332	0.107042435 Hartree
150	H23 Ryd(2s)	0.001004659	0.662211498 Hartree
151	H24 Val(1s)	0.770785183	0.108891009 Hartree
152	H24 Ryd(2s)	0.000952812	0.695914229 Hartree

Natural Hybrid Orbitals

Display Range		- / 152
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994562	-10.171793736 Hartree
2	CR(1)C2 s(100.00%)	1.999994025	-10.177260661 Hartree
3	CR(1)C3 s(100.00%)	1.999996197	-10.176870404 Hartree
4	CR(1)C4 s(100.00%)	1.999996197	-10.176870404 Hartree
5	CR(1)C5 s(100.00%)	1.999994025	-10.177260661 Hartree
6	CR(1)C6 s(100.00%)	1.999994562	-10.171793736 Hartree
7	CR(1)C12 s(100.00%)	1.999994416	-10.172032917 Hartree
8	CR(1)C16 s(100.00%)	1.999994416	-10.172032917 Hartree
9	BD(1)C1(C2) 1s(28.29%)p2.53(71.66%)d0.00(0.05%)	0.987212755	-0.052443576 Hartree
10	BD(1)C2(C1) 2s(26.47%)p2.78(73.49%)d0.00(0.05%)	1.007216437	-0.056171694 Hartree
11	BD(1)C1(H22) 1s(23.90%)p3.18(76.01%)d0.00(0.09%)	1.225525387	-0.100138459 Hartree
12	BD(1)H22(C1) 22s(100.00%)	0.773423273	0.106441542 Hartree
13	BD(1)C1(H23) 1s(23.89%)p3.18(76.02%)d0.00(0.09%)	1.227315360	-0.099246525 Hartree
14	BD(1)H23(C1) 23s(100.00%)	0.768233707	0.107569410 Hartree
15	BD(1)C1(H24) 1s(23.91%)p3.18(76.01%)d0.00(0.09%)	1.227906147	-0.099656128 Hartree
16	BD(1)H24(C1) 24s(100.00%)	0.770784309	0.109514653 Hartree
17	BD(1)C2(C3) 2s(27.84%)p2.59(72.10%)d0.00(0.06%)	1.002003625	-0.039937616 Hartree
18	BD(1)C3(C2) 3s(30.34%)p2.29(69.61%)d0.00(0.05%)	0.996767181	-0.030358005 Hartree
19	BD(1)C2(H20) 2s(23.29%)p3.29(76.62%)d0.00(0.08%)	1.231810618	-0.097349046 Hartree
20	BD(1)H20(C2) 20s(100.00%)	0.761645710	0.116425955 Hartree
21	BD(1)C2(H21) 2s(22.37%)p3.47(77.54%)d0.00(0.09%)	1.230329078	-0.097979168 Hartree
22	BD(1)H21(C2) 21s(100.00%)	0.761976163	0.108835595 Hartree
23	BD(1)C3(C4) 3s(39.12%)p1.55(60.82%)d0.00(0.06%)	1.002240361	0.058388131 Hartree
24	BD(1)C4(C3) 4s(39.12%)p1.55(60.82%)d0.00(0.06%)	1.002240361	0.058388131 Hartree
25	BD(2)C3(C4) 3s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.012921205	-0.073341289 Hartree
26	BD(2)C4(C3) 4s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.012921205	-0.073341289 Hartree
27	BD(1)C3(C16) 3s(30.48%)p2.28(69.47%)d0.00(0.05%)	0.998837756	-0.034409333 Hartree
28	BD(1)C16(C3) 16s(29.23%)p2.42(70.71%)d0.00(0.06%)	1.000470941	-0.040528548 Hartree
29	BD(1)C4(C5) 4s(30.34%)p2.29(69.61%)d0.00(0.05%)	0.996767181	-0.030358005 Hartree
30	BD(1)C5(C4) 5s(27.84%)p2.59(72.10%)d0.00(0.06%)	1.002003625	-0.039937616 Hartree
31	BD(1)C4(C12) 4s(30.48%)p2.28(69.47%)d0.00(0.05%)	0.998837756	-0.034409333 Hartree
32	BD(1)C12(C4) 12s(29.23%)p2.42(70.71%)d0.00(0.06%)	1.000470941	-0.040528548 Hartree
33	BD(1)C5(C6) 5s(26.47%)p2.78(73.49%)d0.00(0.05%)	1.007216437	-0.056171694 Hartree
34	BD(1)C6(C5) 6s(28.29%)p2.53(71.66%)d0.00(0.05%)	0.987212755	-0.052443576 Hartree
35	BD(1)C5(H10) 5s(22.37%)p3.47(77.54%)d0.00(0.09%)	1.230329078	-0.097979168 Hartree
36	BD(1)H10(C5) 10s(100.00%)	0.761976163	0.108835595 Hartree
37	BD(1)C5(H11) 5s(23.29%)p3.29(76.62%)d0.00(0.08%)	1.231810618	-0.097349046 Hartree
38	BD(1)H11(C5) 11s(100.00%)	0.761645710	0.116425955 Hartree
39	BD(1)C6(H7) 6s(23.91%)p3.18(76.01%)d0.00(0.09%)	1.227906147	-0.099656128 Hartree
40	BD(1)H7(C6) 7s(100.00%)	0.770784309	0.109514653 Hartree
41	BD(1)C6(H8) 6s(23.90%)p3.18(76.01%)d0.00(0.09%)	1.225525387	-0.100138459 Hartree
42	BD(1)H8(C6) 8s(100.00%)	0.773423273	0.106441542 Hartree
43	BD(1)C6(H9) 6s(23.89%)p3.18(76.02%)d0.00(0.09%)	1.227315360	-0.099246525 Hartree
44	BD(1)H9(C6) 9s(100.00%)	0.768233707	0.107569410 Hartree
45	BD(1)C12(H13) 12s(23.00%)p3.34(76.91%)d0.00(0.08%)	1.229272652	-0.104584793 Hartree
46	BD(1)H13(C12) 13s(100.00%)	0.762368769	0.100813938 Hartree
47	BD(1)C12(H14) 12s(23.16%)p3.31(76.76%)d0.00(0.08%)	1.227685358	-0.102043248 Hartree
48	BD(1)H14(C12) 14s(100.00%)	0.764347937	0.102354552 Hartree
49	BD(1)C12(H15) 12s(24.58%)p3.07(75.34%)d0.00(0.08%)	1.231462867	-0.099948451 Hartree
50	BD(1)H15(C12) 15s(100.00%)	0.765238426	0.115470993 Hartree
51	BD(1)C16(H17) 16s(24.58%)p3.07(75.34%)d0.00(0.08%)	1.231462867	-0.099948451 Hartree
52	BD(1)H17(C16) 17s(100.00%)	0.765238426	0.115470993 Hartree
53	BD(1)C16(H18) 16s(23.00%)p3.34(76.91%)d0.00(0.08%)	1.229272652	-0.104584793 Hartree
54	BD(1)H18(C16) 18s(100.00%)	0.762368769	0.100813938 Hartree
55	BD(1)C16(H19) 16s(23.16%)p3.31(76.76%)d0.00(0.08%)	1.227685358	-0.102043248 Hartree
56	BD(1)H19(C16) 19s(100.00%)	0.764347937	0.102354552 Hartree
57	RY(1)C1 s(2.03%)p42.05(85.25%)d6.28(12.72%)	0.001649193	0.933365536 Hartree
58	RY(2)C1 s(0.01%)p1.00(80.73%)d0.24(19.26%)	0.001334403	0.973681768 Hartree
59	RY(3)C1 s(74.96%)p0.24(17.92%)d0.10(7.12%)	0.000192442	1.401231089 Hartree
60	RY(4)C1 s(21.29%)p2.61(55.59%)d1.09(23.12%)	0.000151050	1.287054333 Hartree
61	RY(5)C1 s(0.72%)p48.26(34.92%)d88.93(64.35%)	0.000012657	1.530571385 Hartree
62	RY(6)C1 s(0.06%)p99.99(17.52%)d99.99(82.42%)	0.000009943	1.797921044 Hartree
63	RY(7)C1 s(5.02%)p0.28(1.43%)d18.63(93.55%)	0.000004333	2.085011817 Hartree
64	RY(8)C1 s(54.99%)p0.01(0.67%)d0.81(44.34%)	0.000000069	2.965033074 Hartree
65	RY(9)C1 s(28.72%)p0.17(4.86%)d2.31(66.42%)	0.000000831	2.584393418 Hartree
66	RY(10)C1 s(12.20%)p0.12(1.42%)d7.08(86.38%)	0.000001827	2.166032576 Hartree
67	RY(1)C2 s(0.12%)p99.99(94.18%)d49.34(5.70%)	0.004093547	1.067131547 Hartree
68	RY(2)C2 s(2.17%)p30.55(66.26%)d14.56(31.57%)	0.001279909	1.126309666 Hartree
69	RY(3)C2 s(45.17%)p0.85(38.24%)d0.37(16.59%)	0.000452410	1.299246947 Hartree
70	RY(4)C2 s(5.40%)p8.07(43.54%)d9.46(51.06%)	0.000270465	1.398884166 Hartree
71	RY(5)C2 s(2.07%)p5.96(12.31%)d41.45(85.62%)	0.000224531	1.914762183 Hartree
72	RY(6)C2 s(24.43%)p0.95(23.14%)d2.15(52.43%)	0.000152481	1.705252260 Hartree
73	RY(7)C2 s(27.57%)p0.50(13.74%)d2.13(58.70%)	0.000041494	2.464854038 Hartree
74	RY(8)C2 s(1.70%)p3.03(5.15%)d54.67(93.14%)	0.000010759	2.107554048 Hartree
75	RY(9)C2 s(37.21%)p0.03(1.13%)d1.66(61.67%)	0.000006142	2.886045522 Hartree
76	RY(10)C2 s(54.19%)p0.05(2.57%)d0.80(43.24%)	0.000003733	2.624850538 Hartree
77	RY(1)C3 s(1.18%)p77.20(90.89%)d6.73(7.93%)	0.004247162	1.192024848 Hartree
78	RY(2)C3 s(2.08%)p42.90(89.37%)d4.10(8.54%)	0.003756698	0.966728295 Hartree
79	RY(3)C3 s(4.41%)p19.50(86.02%)d2.17(9.56%)	0.001987641	1.053864347 Hartree
80	RY(4)C3 s(76.26%)p0.02(1.55%)d0.29(22.19%)	0.000536582	1.446371358 Hartree
81	RY(5)C3 s(0.36%)p5.25(1.89%)d99.99(97.75%)	0.000234982	2.047772146 Hartree
82	RY(6)C3 s(18.71%)p0.52(9.69%)d3.83(71.60%)	0.000158527	2.157578609 Hartree
83	RY(7)C3 s(5.99%)p1.29(7.74%)d14.39(86.27%)	0.000070311	2.363796821 Hartree
84	RY(8)C3 s(7.62%)p1.20(9.18%)d10.91(83.20%)	0.000047048	2.043721707 Hartree
85	RY(9)C3 s(82.25%)p0.05(3.82%)d0.17(13.94%)	0.000028284	3.695441608 Hartree
86	RY(10)C3 s(1.20%)p0.01(0.02%)d82.65(98.79%)	0.000003971	2.233471921 Hartree
87	RY(1)C4 s(1.18%)p77.20(90.89%)d6.73(7.93%)	0.004247162	1.192024848 Hartree
88	RY(2)C4 s(2.08%)p42.90(89.37%)d4.10(8.54%)	0.003756698	0.966728295 Hartree
89	RY(3)C4 s(4.41%)p19.50(86.02%)d2.17(9.56%)	0.001987641	1.053864347 Hartree
90	RY(4)C4 s(76.26%)p0.02(1.55%)d0.29(22.19%)	0.000536582	1.446371358 Hartree
91	RY(5)C4 s(0.36%)p5.25(1.89%)d99.99(97.75%)	0.000234982	2.047772146 Hartree
92	RY(6)C4 s(18.71%)p0.52(9.69%)d3.83(71.60%)	0.000158527	2.157578608 Hartree
93	RY(7)C4 s(5.99%)p1.29(7.74%)d14.39(86.27%)	0.000070311	2.363796821 Hartree
94	RY(8)C4 s(7.62%)p1.20(9.18%)d10.91(83.20%)	0.000047048	2.043721707 Hartree
95	RY(9)C4 s(82.25%)p0.05(3.82%)d0.17(13.94%)	0.000028284	3.695441609 Hartree
96	RY(10)C4 s(1.20%)p0.01(0.02%)d82.65(98.79%)	0.000003971	2.233471921 Hartree
97	RY(1)C5 s(0.12%)p99.99(94.18%)d49.34(5.70%)	0.004093547	1.067131547 Hartree
98	RY(2)C5 s(2.17%)p30.55(66.26%)d14.56(31.57%)	0.001279909	1.126309666 Hartree
99	RY(3)C5 s(45.17%)p0.85(38.24%)d0.37(16.59%)	0.000452410	1.299246947 Hartree
100	RY(4)C5 s(5.40%)p8.07(43.54%)d9.46(51.06%)	0.000270465	1.398884166 Hartree
101	RY(5)C5 s(2.07%)p5.96(12.31%)d41.45(85.62%)	0.000224531	1.914762183 Hartree
102	RY(6)C5 s(24.43%)p0.95(23.14%)d2.15(52.43%)	0.000152481	1.705252260 Hartree
103	RY(7)C5 s(27.57%)p0.50(13.74%)d2.13(58.70%)	0.000041494	2.464854039 Hartree
104	RY(8)C5 s(1.70%)p3.03(5.15%)d54.67(93.14%)	0.000010759	2.107554048 Hartree
105	RY(9)C5 s(37.21%)p0.03(1.13%)d1.66(61.67%)	0.000006142	2.886045534 Hartree
106	RY(10)C5 s(54.19%)p0.05(2.57%)d0.80(43.24%)	0.000003733	2.624850524 Hartree
107	RY(1)C6 s(2.03%)p42.05(85.25%)d6.28(12.72%)	0.001649193	0.933365536 Hartree
108	RY(2)C6 s(0.01%)p1.00(80.73%)d0.24(19.26%)	0.001334403	0.973681768 Hartree
109	RY(3)C6 s(74.96%)p0.24(17.92%)d0.10(7.12%)	0.000192442	1.401231089 Hartree
110	RY(4)C6 s(21.29%)p2.61(55.59%)d1.09(23.12%)	0.000151050	1.287054333 Hartree
111	RY(5)C6 s(0.72%)p48.26(34.92%)d88.93(64.35%)	0.000012657	1.530571386 Hartree
112	RY(6)C6 s(0.06%)p99.99(17.52%)d99.99(82.42%)	0.000009943	1.797921044 Hartree
113	RY(7)C6 s(5.02%)p0.28(1.43%)d18.63(93.55%)	0.000004333	2.085011817 Hartree
114	RY(8)C6 s(54.99%)p0.01(0.67%)d0.81(44.34%)	0.000000069	2.965033076 Hartree
115	RY(9)C6 s(28.72%)p0.17(4.86%)d2.31(66.42%)	0.000000831	2.584393418 Hartree
116	RY(10)C6 s(12.20%)p0.12(1.42%)d7.08(86.38%)	0.000001827	2.166032573 Hartree
117	RY(1)H7 s(100.00%)	0.000953687	0.695290585 Hartree
118	RY(1)H8 s(100.00%)	0.000881498	0.699427409 Hartree
119	RY(1)H9 s(100.00%)	0.001005285	0.661684523 Hartree
120	RY(1)H10 s(100.00%)	0.001576607	0.687434886 Hartree
121	RY(1)H11 s(100.00%)	0.001252550	0.754689392 Hartree
122	RY(1)C12 s(0.66%)p99.99(91.99%)d11.08(7.35%)	0.002412164	0.846536904 Hartree
123	RY(2)C12 s(0.36%)p89.89(32.39%)d99.99(67.25%)	0.000599496	1.635689099 Hartree
124	RY(3)C12 s(24.52%)p2.87(70.42%)d0.21(5.06%)	0.000366997	0.830458580 Hartree
125	RY(4)C12 s(44.52%)p0.58(25.96%)d0.66(29.52%)	0.000054356	1.768374115 Hartree
126	RY(5)C12 s(15.33%)p3.07(47.10%)d2.45(37.58%)	0.000025050	1.407813184 Hartree
127	RY(6)C12 s(13.92%)p0.93(13.02%)d5.25(73.06%)	0.000012012	1.852724472 Hartree
128	RY(7)C12 s(15.43%)p0.29(4.47%)d5.19(80.10%)	0.000007702	2.426413638 Hartree
129	RY(8)C12 s(62.99%)p0.14(8.90%)d0.45(28.11%)	0.000004781	2.892870147 Hartree
130	RY(9)C12 s(2.22%)p0.65(1.46%)d43.29(96.32%)	0.000001008	2.006914594 Hartree
131	RY(10)C12 s(20.07%)p0.23(4.58%)d3.75(75.35%)	0.000001752	2.236259474 Hartree
132	RY(1)H13 s(100.00%)	0.001216369	0.680910460 Hartree
133	RY(1)H14 s(100.00%)	0.001057480	0.713934366 Hartree
134	RY(1)H15 s(100.00%)	0.000632561	0.724618479 Hartree
135	RY(1)C16 s(0.66%)p99.99(91.99%)d11.08(7.35%)	0.002412164	0.846536904 Hartree
136	RY(2)C16 s(0.36%)p89.89(32.39%)d99.99(67.25%)	0.000599496	1.635689099 Hartree
137	RY(3)C16 s(24.52%)p2.87(70.42%)d0.21(5.06%)	0.000366997	0.830458580 Hartree
138	RY(4)C16 s(44.52%)p0.58(25.96%)d0.66(29.52%)	0.000054356	1.768374115 Hartree
139	RY(5)C16 s(15.33%)p3.07(47.10%)d2.45(37.58%)	0.000025050	1.407813184 Hartree
140	RY(6)C16 s(13.92%)p0.93(13.02%)d5.25(73.06%)	0.000012012	1.852724472 Hartree
141	RY(7)C16 s(15.43%)p0.29(4.47%)d5.19(80.10%)	0.000007702	2.426413636 Hartree
142	RY(8)C16 s(62.99%)p0.14(8.90%)d0.45(28.11%)	0.000004781	2.892870148 Hartree
143	RY(9)C16 s(2.22%)p0.65(1.46%)d43.29(96.32%)	0.000001008	2.006914592 Hartree
144	RY(10)C16 s(20.07%)p0.23(4.58%)d3.75(75.35%)	0.000001752	2.236259476 Hartree
145	RY(1)H17 s(100.00%)	0.000632561	0.724618479 Hartree
146	RY(1)H18 s(100.00%)	0.001216369	0.680910460 Hartree
147	RY(1)H19 s(100.00%)	0.001057480	0.713934366 Hartree
148	RY(1)H20 s(100.00%)	0.001252550	0.754689392 Hartree
149	RY(1)H21 s(100.00%)	0.001576607	0.687434886 Hartree
150	RY(1)H22 s(100.00%)	0.000881498	0.699427409 Hartree
151	RY(1)H23 s(100.00%)	0.001005285	0.661684523 Hartree
152	RY(1)H24 s(100.00%)	0.000953687	0.695290585 Hartree

Natural Bond Orbitals

Display Range		- / 152
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999994562	-10.171793736 Hartree
2	CR(1)C2	2	1.999994025	-10.177260661 Hartree
3	CR(1)C3	3	1.999996197	-10.176870404 Hartree
4	CR(1)C4	4	1.999996197	-10.176870404 Hartree
5	CR(1)C5	5	1.999994025	-10.177260661 Hartree
6	CR(1)C6	6	1.999994562	-10.171793736 Hartree
7	CR(1)C12	7	1.999994416	-10.172032917 Hartree
8	CR(1)C16	8	1.999994416	-10.172032917 Hartree
9	BD(1)C1-C2	9, 10	1.982843727	-0.496977884 Hartree
10	BD(1)C1-H22	11, 12	1.991267407	-0.456256784 Hartree
11	BD(1)C1-H23	13, 14	1.989639767	-0.455383033 Hartree
12	BD(1)C1-H24	15, 16	1.991236586	-0.454750972 Hartree
13	BD(1)C2-C3	17, 18	1.975429901	-0.501221674 Hartree
14	BD(1)C2-H20	19, 20	1.981502128	-0.451497896 Hartree
15	BD(1)C2-H21	21, 22	1.978740493	-0.447853539 Hartree
16	BD(1)C3-C4	23, 24	1.979721948	-0.588120582 Hartree
17	BD(2)C3-C4	25, 26	1.930660271	-0.237077206 Hartree
18	BD(1)C3-C16	27, 28	1.982152324	-0.509917737 Hartree
19	BD(1)C4-C5	29, 30	1.975429901	-0.501221674 Hartree
20	BD(1)C4-C12	31, 32	1.982152324	-0.509917737 Hartree
21	BD(1)C5-C6	33, 34	1.982843727	-0.496977884 Hartree
22	BD(1)C5-H10	35, 36	1.978740493	-0.447853539 Hartree
23	BD(1)C5-H11	37, 38	1.981502128	-0.451497896 Hartree
24	BD(1)C6-H7	39, 40	1.991236586	-0.454750972 Hartree
25	BD(1)C6-H8	41, 42	1.991267407	-0.456256784 Hartree
26	BD(1)C6-H9	43, 44	1.989639767	-0.455383033 Hartree
27	BD(1)C12-H13	45, 46	1.980458326	-0.453750316 Hartree
28	BD(1)C12-H14	47, 48	1.982595193	-0.454998785 Hartree
29	BD(1)C12-H15	49, 50	1.989834355	-0.459960536 Hartree
30	BD(1)C16-H17	51, 52	1.989834355	-0.459960536 Hartree
31	BD(1)C16-H18	53, 54	1.980458326	-0.453750316 Hartree
32	BD(1)C16-H19	55, 56	1.982595193	-0.454998785 Hartree
33	BD*(1)C1-C2		0.011585465	0.388362614 Hartree
34	BD*(1)C1-H22		0.007681253	0.462559868 Hartree
35	BD*(1)C1-H23		0.005909300	0.463705918 Hartree
36	BD*(1)C1-H24		0.007453870	0.464609497 Hartree
37	BD*(1)C2-C3		0.023340904	0.430926053 Hartree
38	BD*(1)C2-H20		0.011954200	0.470574805 Hartree
39	BD*(1)C2-H21		0.013564748	0.458709965 Hartree
40	BD*(1)C3-C4		0.024758773	0.704896843 Hartree
41	BD*(2)C3-C4		0.095182140	0.090394629 Hartree
42	BD*(1)C3-C16		0.017156373	0.434979856 Hartree
43	BD*(1)C4-C5		0.023340904	0.430926053 Hartree
44	BD*(1)C4-C12		0.017156373	0.434979856 Hartree
45	BD*(1)C5-C6		0.011585465	0.388362614 Hartree
46	BD*(1)C5-H10		0.013564748	0.458709965 Hartree
47	BD*(1)C5-H11		0.011954200	0.470574805 Hartree
48	BD*(1)C6-H7		0.007453870	0.464609497 Hartree
49	BD*(1)C6-H8		0.007681253	0.462559868 Hartree
50	BD*(1)C6-H9		0.005909300	0.463705918 Hartree
51	BD*(1)C12-H13		0.011183095	0.449979461 Hartree
52	BD*(1)C12-H14		0.009438101	0.455310089 Hartree
53	BD*(1)C12-H15		0.006866938	0.475483077 Hartree
54	BD*(1)C16-H17		0.006866938	0.475483077 Hartree
55	BD*(1)C16-H18		0.011183095	0.449979461 Hartree
56	BD*(1)C16-H19		0.009438101	0.455310089 Hartree
57	RY(1)C1	57	0.001649193	0.933365536 Hartree
58	RY(2)C1	58	0.001334403	0.973681768 Hartree
59	RY(3)C1	59	0.000192442	1.401231089 Hartree
60	RY(4)C1	60	0.000151050	1.287054333 Hartree
61	RY(5)C1	61	0.000012657	1.530571385 Hartree
62	RY(6)C1	62	0.000009943	1.797921044 Hartree
63	RY(7)C1	63	0.000004333	2.085011817 Hartree
64	RY(8)C1	64	0.000000069	2.965033074 Hartree
65	RY(9)C1	65	0.000000831	2.584393418 Hartree
66	RY(10)C1	66	0.000001827	2.166032576 Hartree
67	RY(1)C2	67	0.004093547	1.067131547 Hartree
68	RY(2)C2	68	0.001279909	1.126309666 Hartree
69	RY(3)C2	69	0.000452410	1.299246947 Hartree
70	RY(4)C2	70	0.000270465	1.398884166 Hartree
71	RY(5)C2	71	0.000224531	1.914762183 Hartree
72	RY(6)C2	72	0.000152481	1.705252260 Hartree
73	RY(7)C2	73	0.000041494	2.464854038 Hartree
74	RY(8)C2	74	0.000010759	2.107554048 Hartree
75	RY(9)C2	75	0.000006142	2.886045522 Hartree
76	RY(10)C2	76	0.000003733	2.624850538 Hartree
77	RY(1)C3	77	0.004247162	1.192024848 Hartree
78	RY(2)C3	78	0.003756698	0.966728295 Hartree
79	RY(3)C3	79	0.001987641	1.053864347 Hartree
80	RY(4)C3	80	0.000536582	1.446371358 Hartree
81	RY(5)C3	81	0.000234982	2.047772146 Hartree
82	RY(6)C3	82	0.000158527	2.157578609 Hartree
83	RY(7)C3	83	0.000070311	2.363796821 Hartree
84	RY(8)C3	84	0.000047048	2.043721707 Hartree
85	RY(9)C3	85	0.000028284	3.695441608 Hartree
86	RY(10)C3	86	0.000003971	2.233471921 Hartree
87	RY(1)C4	87	0.004247162	1.192024848 Hartree
88	RY(2)C4	88	0.003756698	0.966728295 Hartree
89	RY(3)C4	89	0.001987641	1.053864347 Hartree
90	RY(4)C4	90	0.000536582	1.446371358 Hartree
91	RY(5)C4	91	0.000234982	2.047772146 Hartree
92	RY(6)C4	92	0.000158527	2.157578608 Hartree
93	RY(7)C4	93	0.000070311	2.363796821 Hartree
94	RY(8)C4	94	0.000047048	2.043721707 Hartree
95	RY(9)C4	95	0.000028284	3.695441609 Hartree
96	RY(10)C4	96	0.000003971	2.233471921 Hartree
97	RY(1)C5	97	0.004093547	1.067131547 Hartree
98	RY(2)C5	98	0.001279909	1.126309666 Hartree
99	RY(3)C5	99	0.000452410	1.299246947 Hartree
100	RY(4)C5	100	0.000270465	1.398884166 Hartree
101	RY(5)C5	101	0.000224531	1.914762183 Hartree
102	RY(6)C5	102	0.000152481	1.705252260 Hartree
103	RY(7)C5	103	0.000041494	2.464854039 Hartree
104	RY(8)C5	104	0.000010759	2.107554048 Hartree
105	RY(9)C5	105	0.000006142	2.886045534 Hartree
106	RY(10)C5	106	0.000003733	2.624850524 Hartree
107	RY(1)C6	107	0.001649193	0.933365536 Hartree
108	RY(2)C6	108	0.001334403	0.973681768 Hartree
109	RY(3)C6	109	0.000192442	1.401231089 Hartree
110	RY(4)C6	110	0.000151050	1.287054333 Hartree
111	RY(5)C6	111	0.000012657	1.530571386 Hartree
112	RY(6)C6	112	0.000009943	1.797921044 Hartree
113	RY(7)C6	113	0.000004333	2.085011817 Hartree
114	RY(8)C6	114	0.000000069	2.965033076 Hartree
115	RY(9)C6	115	0.000000831	2.584393418 Hartree
116	RY(10)C6	116	0.000001827	2.166032573 Hartree
117	RY(1)H7	117	0.000953687	0.695290585 Hartree
118	RY(1)H8	118	0.000881498	0.699427409 Hartree
119	RY(1)H9	119	0.001005285	0.661684523 Hartree
120	RY(1)H10	120	0.001576607	0.687434886 Hartree
121	RY(1)H11	121	0.001252550	0.754689392 Hartree
122	RY(1)C12	122	0.002412164	0.846536904 Hartree
123	RY(2)C12	123	0.000599496	1.635689099 Hartree
124	RY(3)C12	124	0.000366997	0.830458580 Hartree
125	RY(4)C12	125	0.000054356	1.768374115 Hartree
126	RY(5)C12	126	0.000025050	1.407813184 Hartree
127	RY(6)C12	127	0.000012012	1.852724472 Hartree
128	RY(7)C12	128	0.000007702	2.426413638 Hartree
129	RY(8)C12	129	0.000004781	2.892870147 Hartree
130	RY(9)C12	130	0.000001008	2.006914594 Hartree
131	RY(10)C12	131	0.000001752	2.236259474 Hartree
132	RY(1)H13	132	0.001216369	0.680910460 Hartree
133	RY(1)H14	133	0.001057480	0.713934366 Hartree
134	RY(1)H15	134	0.000632561	0.724618479 Hartree
135	RY(1)C16	135	0.002412164	0.846536904 Hartree
136	RY(2)C16	136	0.000599496	1.635689099 Hartree
137	RY(3)C16	137	0.000366997	0.830458580 Hartree
138	RY(4)C16	138	0.000054356	1.768374115 Hartree
139	RY(5)C16	139	0.000025050	1.407813184 Hartree
140	RY(6)C16	140	0.000012012	1.852724472 Hartree
141	RY(7)C16	141	0.000007702	2.426413636 Hartree
142	RY(8)C16	142	0.000004781	2.892870148 Hartree
143	RY(9)C16	143	0.000001008	2.006914592 Hartree
144	RY(10)C16	144	0.000001752	2.236259476 Hartree
145	RY(1)H17	145	0.000632561	0.724618479 Hartree
146	RY(1)H18	146	0.001216369	0.680910460 Hartree
147	RY(1)H19	147	0.001057480	0.713934366 Hartree
148	RY(1)H20	148	0.001252550	0.754689392 Hartree
149	RY(1)H21	149	0.001576607	0.687434886 Hartree
150	RY(1)H22	150	0.000881498	0.699427409 Hartree
151	RY(1)H23	151	0.001005285	0.661684523 Hartree
152	RY(1)H24	152	0.000953687	0.695290585 Hartree

Quote

... FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER

WebMO Job Summary

385896: C8H16 (Z)-3,4-dimethyl-3-hexene C2, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote