WebMO Job Summary

Overview

Quantity	Value
Route	#N M062X/cc-pVTZ SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₅H₆
Symmetry	CS
Basis	CC-pVTZ
RM062X Energy	-194.078678171 Hartree
Dipole Moment	0.4663 Debye
Server	chem344 (2215475)
CPU time	250.7 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	8.5427891	0.28495677166
b	8.2927966	0.27661791945
c	4.3191933	0.14407278051

Partial Charges

Atom	Symbol	Charge
1	C	-0.215387
2	C	-0.148279
3	C	-0.129110
4	C	-0.129110
5	C	-0.148279
6	H	0.131829
7	H	0.120956
8	H	0.120956
9	H	0.131829
10	H	0.132297
11	H	0.132297

Molecular Orbitals

Display Range		- / 234
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-10.54076 Hartree
2	-	2	-10.53407 Hartree
3	-	2	-10.53383 Hartree
4	-	2	-10.53294 Hartree
5	-	2	-10.53271 Hartree
6	-	2	-0.96228 Hartree
7	-	2	-0.79950 Hartree
8	-	2	-0.79574 Hartree
9	-	2	-0.62908 Hartree
10	-	2	-0.60661 Hartree
11	-	2	-0.58946 Hartree
12	-	2	-0.50681 Hartree
13	-	2	-0.46098 Hartree
14	-	2	-0.43555 Hartree
15	-	2	-0.41781 Hartree
16	-	2	-0.41722 Hartree
17	-	2	-0.36169 Hartree
18	-	2	-0.27638 Hartree
19	-	0	0.01688 Hartree
20	-	0	0.08136 Hartree
21	-	0	0.10974 Hartree
22	-	0	0.11288 Hartree
23	-	0	0.11344 Hartree
24	-	0	0.13479 Hartree
25	-	0	0.13704 Hartree
26	-	0	0.13803 Hartree
27	-	0	0.21191 Hartree
28	-	0	0.22008 Hartree
29	-	0	0.25235 Hartree
30	-	0	0.26517 Hartree
31	-	0	0.30746 Hartree
32	-	0	0.33591 Hartree
33	-	0	0.33739 Hartree
34	-	0	0.36672 Hartree
35	-	0	0.38396 Hartree
36	-	0	0.40631 Hartree
37	-	0	0.42194 Hartree
38	-	0	0.43488 Hartree
39	-	0	0.44228 Hartree
40	-	0	0.44843 Hartree
41	-	0	0.45376 Hartree
42	-	0	0.47247 Hartree
43	-	0	0.47646 Hartree
44	-	0	0.48671 Hartree
45	-	0	0.49791 Hartree
46	-	0	0.51514 Hartree
47	-	0	0.51557 Hartree
48	-	0	0.53550 Hartree
49	-	0	0.55234 Hartree
50	-	0	0.55317 Hartree
51	-	0	0.61797 Hartree
52	-	0	0.63920 Hartree
53	-	0	0.64711 Hartree
54	-	0	0.64781 Hartree
55	-	0	0.71845 Hartree
56	-	0	0.74065 Hartree
57	-	0	0.76200 Hartree
58	-	0	0.77336 Hartree
59	-	0	0.78661 Hartree
60	-	0	0.80986 Hartree
61	-	0	0.85725 Hartree
62	-	0	0.92486 Hartree
63	-	0	0.95180 Hartree
64	-	0	0.97804 Hartree
65	-	0	1.01245 Hartree
66	-	0	1.02175 Hartree
67	-	0	1.03481 Hartree
68	-	0	1.04240 Hartree
69	-	0	1.05808 Hartree
70	-	0	1.06041 Hartree
71	-	0	1.09879 Hartree
72	-	0	1.14855 Hartree
73	-	0	1.16502 Hartree
74	-	0	1.16705 Hartree
75	-	0	1.18328 Hartree
76	-	0	1.21020 Hartree
77	-	0	1.21842 Hartree
78	-	0	1.24179 Hartree
79	-	0	1.24458 Hartree
80	-	0	1.28799 Hartree
81	-	0	1.30018 Hartree
82	-	0	1.30507 Hartree
83	-	0	1.31301 Hartree
84	-	0	1.33430 Hartree
85	-	0	1.35407 Hartree
86	-	0	1.37165 Hartree
87	-	0	1.38354 Hartree
88	-	0	1.39607 Hartree
89	-	0	1.46727 Hartree
90	-	0	1.47511 Hartree
91	-	0	1.47779 Hartree
92	-	0	1.47984 Hartree
93	-	0	1.53088 Hartree
94	-	0	1.56416 Hartree
95	-	0	1.61529 Hartree
96	-	0	1.62306 Hartree
97	-	0	1.78336 Hartree
98	-	0	1.82601 Hartree
99	-	0	1.94629 Hartree
100	-	0	1.98818 Hartree
101	-	0	2.03300 Hartree
102	-	0	2.07189 Hartree
103	-	0	2.16342 Hartree
104	-	0	2.24841 Hartree
105	-	0	2.28854 Hartree
106	-	0	2.31966 Hartree
107	-	0	2.32714 Hartree
108	-	0	2.36170 Hartree
109	-	0	2.40833 Hartree
110	-	0	2.41054 Hartree
111	-	0	2.44052 Hartree
112	-	0	2.48472 Hartree
113	-	0	2.48532 Hartree
114	-	0	2.52750 Hartree
115	-	0	2.61075 Hartree
116	-	0	2.61642 Hartree
117	-	0	2.62147 Hartree
118	-	0	2.63331 Hartree
119	-	0	2.64611 Hartree
120	-	0	2.66575 Hartree
121	-	0	2.70666 Hartree
122	-	0	2.72381 Hartree
123	-	0	2.76008 Hartree
124	-	0	2.80124 Hartree
125	-	0	2.82355 Hartree
126	-	0	2.84297 Hartree
127	-	0	2.86702 Hartree
128	-	0	2.87105 Hartree
129	-	0	2.89049 Hartree
130	-	0	2.91107 Hartree
131	-	0	2.91795 Hartree
132	-	0	2.92917 Hartree
133	-	0	2.93701 Hartree
134	-	0	2.97613 Hartree
135	-	0	3.01046 Hartree
136	-	0	3.02686 Hartree
137	-	0	3.02964 Hartree
138	-	0	3.04997 Hartree
139	-	0	3.06064 Hartree
140	-	0	3.07165 Hartree
141	-	0	3.11519 Hartree
142	-	0	3.14895 Hartree
143	-	0	3.15098 Hartree
144	-	0	3.16731 Hartree
145	-	0	3.17820 Hartree
146	-	0	3.20662 Hartree
147	-	0	3.20994 Hartree
148	-	0	3.23219 Hartree
149	-	0	3.25191 Hartree
150	-	0	3.25738 Hartree
151	-	0	3.26819 Hartree
152	-	0	3.32143 Hartree
153	-	0	3.36782 Hartree
154	-	0	3.36955 Hartree
155	-	0	3.39198 Hartree
156	-	0	3.39688 Hartree
157	-	0	3.41433 Hartree
158	-	0	3.44595 Hartree
159	-	0	3.44702 Hartree
160	-	0	3.54585 Hartree
161	-	0	3.54887 Hartree
162	-	0	3.55487 Hartree
163	-	0	3.55837 Hartree
164	-	0	3.64042 Hartree
165	-	0	3.65260 Hartree
166	-	0	3.66002 Hartree
167	-	0	3.71964 Hartree
168	-	0	3.72470 Hartree
169	-	0	3.75032 Hartree
170	-	0	3.78435 Hartree
171	-	0	3.80447 Hartree
172	-	0	3.81885 Hartree
173	-	0	3.83287 Hartree
174	-	0	3.84737 Hartree
175	-	0	3.86896 Hartree
176	-	0	3.88412 Hartree
177	-	0	3.91315 Hartree
178	-	0	3.94907 Hartree
179	-	0	3.95437 Hartree
180	-	0	3.95463 Hartree
181	-	0	4.03323 Hartree
182	-	0	4.06493 Hartree
183	-	0	4.10033 Hartree
184	-	0	4.11505 Hartree
185	-	0	4.12467 Hartree
186	-	0	4.15441 Hartree
187	-	0	4.16112 Hartree
188	-	0	4.17771 Hartree
189	-	0	4.19117 Hartree
190	-	0	4.19640 Hartree
191	-	0	4.26645 Hartree
192	-	0	4.29492 Hartree
193	-	0	4.32220 Hartree
194	-	0	4.35009 Hartree
195	-	0	4.35423 Hartree
196	-	0	4.38390 Hartree
197	-	0	4.42245 Hartree
198	-	0	4.45311 Hartree
199	-	0	4.49715 Hartree
200	-	0	4.54572 Hartree
201	-	0	4.58854 Hartree
202	-	0	4.60908 Hartree
203	-	0	4.63712 Hartree
204	-	0	4.63888 Hartree
205	-	0	4.64615 Hartree
206	-	0	4.76580 Hartree
207	-	0	4.81497 Hartree
208	-	0	4.82984 Hartree
209	-	0	4.87115 Hartree
210	-	0	4.95210 Hartree
211	-	0	4.98039 Hartree
212	-	0	5.00984 Hartree
213	-	0	5.07814 Hartree
214	-	0	5.08697 Hartree
215	-	0	5.10625 Hartree
216	-	0	5.16341 Hartree
217	-	0	5.23763 Hartree
218	-	0	5.34246 Hartree
219	-	0	5.37821 Hartree
220	-	0	5.37832 Hartree
221	-	0	5.43553 Hartree
222	-	0	5.48661 Hartree
223	-	0	5.55348 Hartree
224	-	0	5.73762 Hartree
225	-	0	5.73926 Hartree
226	-	0	5.82368 Hartree
227	-	0	5.92138 Hartree
228	-	0	6.27230 Hartree
229	-	0	6.33807 Hartree
230	-	0	9.79456 Hartree
231	-	0	11.35439 Hartree
232	-	0	12.86098 Hartree
233	-	0	13.58592 Hartree
234	-	0	13.87412 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.48000
2	C	-0.17662
3	C	-0.23346
4	C	-0.23346
5	C	-0.17662
6	H	0.20431
7	H	0.20791
8	H	0.20791
9	H	0.20431
10	H	0.23787
11	H	0.23787

Natural Atomic Orbitals

Display Range		- / 234
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999454851	-10.397401948 Hartree
2	C1 Val(2S)	1.051166206	-0.278687514 Hartree
3	C1 Ryd(3S)	0.001114433	1.434067457 Hartree
4	C1 Ryd(4S)	0.000017428	5.086350472 Hartree
5	C1 Val(2p)	1.151816391	-0.111127140 Hartree
6	C1 Ryd(3p)	0.003502552	0.860153227 Hartree
7	C1 Ryd(4p)	0.000094919	2.626594548 Hartree
8	C1 Val(2p)	1.055769710	-0.102898483 Hartree
9	C1 Ryd(3p)	0.001309112	1.013267944 Hartree
10	C1 Ryd(4p)	0.000182435	2.625418642 Hartree
11	C1 Val(2p)	1.207979719	-0.116826489 Hartree
12	C1 Ryd(3p)	0.000803052	0.912025413 Hartree
13	C1 Ryd(4p)	0.000130044	2.442951182 Hartree
14	C1 Ryd(3d)	0.000753898	2.397329503 Hartree
15	C1 Ryd(4d)	0.000263035	3.580068369 Hartree
16	C1 Ryd(3d)	0.001706396	1.681845024 Hartree
17	C1 Ryd(4d)	0.000010611	3.530914687 Hartree
18	C1 Ryd(3d)	0.000501593	1.360784553 Hartree
19	C1 Ryd(4d)	0.000022841	2.951282184 Hartree
20	C1 Ryd(3d)	0.000719660	1.594830480 Hartree
21	C1 Ryd(4d)	0.000471484	3.231795878 Hartree
22	C1 Ryd(3d)	0.001682526	2.047180546 Hartree
23	C1 Ryd(4d)	0.000019512	3.572410843 Hartree
24	C1 Ryd(4f)	0.000000047	3.718608837 Hartree
25	C1 Ryd(4f)	0.000169452	4.318284543 Hartree
26	C1 Ryd(4f)	0.000008724	3.630430171 Hartree
27	C1 Ryd(4f)	0.000035847	3.699655145 Hartree
28	C1 Ryd(4f)	0.000001869	3.778425552 Hartree
29	C1 Ryd(4f)	0.000196247	4.184306024 Hartree
30	C1 Ryd(4f)	0.000099089	4.025253454 Hartree
31	C2 Cor(1S)	1.999251557	-10.387254808 Hartree
32	C2 Val(2S)	0.987207870	-0.223895170 Hartree
33	C2 Ryd(3S)	0.001035693	1.620429454 Hartree
34	C2 Ryd(4S)	0.000060447	3.391783634 Hartree
35	C2 Val(2p)	1.040248919	-0.063044177 Hartree
36	C2 Ryd(3p)	0.002885222	1.074625089 Hartree
37	C2 Ryd(4p)	0.000166470	3.246147042 Hartree
38	C2 Val(2p)	1.123255627	-0.050730914 Hartree
39	C2 Ryd(3p)	0.003358950	1.365169754 Hartree
40	C2 Ryd(4p)	0.000122818	2.804715867 Hartree
41	C2 Val(2p)	1.010061630	-0.108535689 Hartree
42	C2 Ryd(3p)	0.002671960	0.668674457 Hartree
43	C2 Ryd(4p)	0.000139905	2.180743729 Hartree
44	C2 Ryd(3d)	0.001025212	2.282847130 Hartree
45	C2 Ryd(4d)	0.000542517	3.792533599 Hartree
46	C2 Ryd(3d)	0.000355730	1.316731131 Hartree
47	C2 Ryd(4d)	0.000145595	3.136065046 Hartree
48	C2 Ryd(3d)	0.000317372	1.301552213 Hartree
49	C2 Ryd(4d)	0.000130859	3.133747844 Hartree
50	C2 Ryd(3d)	0.001236451	2.117886897 Hartree
51	C2 Ryd(4d)	0.000713298	3.767126928 Hartree
52	C2 Ryd(3d)	0.000670098	2.334940062 Hartree
53	C2 Ryd(4d)	0.000063102	3.509667164 Hartree
54	C2 Ryd(4f)	0.000184702	3.370650785 Hartree
55	C2 Ryd(4f)	0.000182639	3.564895111 Hartree
56	C2 Ryd(4f)	0.000238891	3.597190285 Hartree
57	C2 Ryd(4f)	0.000024077	3.466701292 Hartree
58	C2 Ryd(4f)	0.000026065	3.585046154 Hartree
59	C2 Ryd(4f)	0.000189368	4.638465996 Hartree
60	C2 Ryd(4f)	0.000111094	4.621005908 Hartree
61	C3 Cor(1S)	1.999218999	-10.384048932 Hartree
62	C3 Val(2S)	0.993912021	-0.221480808 Hartree
63	C3 Ryd(3S)	0.001170999	1.698407092 Hartree
64	C3 Ryd(4S)	0.000080592	3.228191457 Hartree
65	C3 Val(2p)	1.148378205	-0.070895257 Hartree
66	C3 Ryd(3p)	0.004041584	1.293662060 Hartree
67	C3 Ryd(4p)	0.000109284	3.292640527 Hartree
68	C3 Val(2p)	1.060917973	-0.055255778 Hartree
69	C3 Ryd(3p)	0.003656756	1.201126582 Hartree
70	C3 Ryd(4p)	0.000129857	2.980244279 Hartree
71	C3 Val(2p)	1.013402790	-0.108980938 Hartree
72	C3 Ryd(3p)	0.001330603	0.652662047 Hartree
73	C3 Ryd(4p)	0.000134454	2.125837888 Hartree
74	C3 Ryd(3d)	0.001466070	1.909284578 Hartree
75	C3 Ryd(4d)	0.000890493	3.817102990 Hartree
76	C3 Ryd(3d)	0.000528405	1.205150445 Hartree
77	C3 Ryd(4d)	0.000164548	3.219886355 Hartree
78	C3 Ryd(3d)	0.000223548	1.216190603 Hartree
79	C3 Ryd(4d)	0.000086198	3.116590309 Hartree
80	C3 Ryd(3d)	0.001276579	2.418211460 Hartree
81	C3 Ryd(4d)	0.000512544	3.835413059 Hartree
82	C3 Ryd(3d)	0.000767594	2.235585582 Hartree
83	C3 Ryd(4d)	0.000083871	3.611434758 Hartree
84	C3 Ryd(4f)	0.000202698	3.358871700 Hartree
85	C3 Ryd(4f)	0.000274285	3.680049385 Hartree
86	C3 Ryd(4f)	0.000187002	3.521186707 Hartree
87	C3 Ryd(4f)	0.000009032	3.574872873 Hartree
88	C3 Ryd(4f)	0.000015413	3.425071682 Hartree
89	C3 Ryd(4f)	0.000110123	4.571855450 Hartree
90	C3 Ryd(4f)	0.000178939	4.890899966 Hartree
91	C4 Cor(1S)	1.999218999	-10.384048938 Hartree
92	C4 Val(2S)	0.993912012	-0.221480793 Hartree
93	C4 Ryd(3S)	0.001171000	1.698407037 Hartree
94	C4 Ryd(4S)	0.000080592	3.228191221 Hartree
95	C4 Val(2p)	1.148378223	-0.070895262 Hartree
96	C4 Ryd(3p)	0.004041585	1.293661962 Hartree
97	C4 Ryd(4p)	0.000109284	3.292640671 Hartree
98	C4 Val(2p)	1.060918018	-0.055255793 Hartree
99	C4 Ryd(3p)	0.003656755	1.201126502 Hartree
100	C4 Ryd(4p)	0.000129857	2.980244494 Hartree
101	C4 Val(2p)	1.013402785	-0.108980940 Hartree
102	C4 Ryd(3p)	0.001330602	0.652661994 Hartree
103	C4 Ryd(4p)	0.000134454	2.125838004 Hartree
104	C4 Ryd(3d)	0.001466070	1.909284597 Hartree
105	C4 Ryd(4d)	0.000890494	3.817102869 Hartree
106	C4 Ryd(3d)	0.000528405	1.205150620 Hartree
107	C4 Ryd(4d)	0.000164548	3.219886184 Hartree
108	C4 Ryd(3d)	0.000223548	1.216190772 Hartree
109	C4 Ryd(4d)	0.000086198	3.116590129 Hartree
110	C4 Ryd(3d)	0.001276579	2.418211711 Hartree
111	C4 Ryd(4d)	0.000512544	3.835412865 Hartree
112	C4 Ryd(3d)	0.000767594	2.235585627 Hartree
113	C4 Ryd(4d)	0.000083871	3.611434508 Hartree
114	C4 Ryd(4f)	0.000202698	3.358871693 Hartree
115	C4 Ryd(4f)	0.000274285	3.680049263 Hartree
116	C4 Ryd(4f)	0.000187002	3.521186706 Hartree
117	C4 Ryd(4f)	0.000009032	3.574872888 Hartree
118	C4 Ryd(4f)	0.000015413	3.425071650 Hartree
119	C4 Ryd(4f)	0.000110123	4.571855358 Hartree
120	C4 Ryd(4f)	0.000178939	4.890899829 Hartree
121	C5 Cor(1S)	1.999251557	-10.387254872 Hartree
122	C5 Val(2S)	0.987207913	-0.223895234 Hartree
123	C5 Ryd(3S)	0.001035694	1.620429266 Hartree
124	C5 Ryd(4S)	0.000060447	3.391784899 Hartree
125	C5 Val(2p)	1.040248942	-0.063044151 Hartree
126	C5 Ryd(3p)	0.002885223	1.074625352 Hartree
127	C5 Ryd(4p)	0.000166470	3.246147370 Hartree
128	C5 Val(2p)	1.123255542	-0.050730994 Hartree
129	C5 Ryd(3p)	0.003358952	1.365169364 Hartree
130	C5 Ryd(4p)	0.000122818	2.804715836 Hartree
131	C5 Val(2p)	1.010061638	-0.108535696 Hartree
132	C5 Ryd(3p)	0.002671958	0.668674456 Hartree
133	C5 Ryd(4p)	0.000139905	2.180743823 Hartree
134	C5 Ryd(3d)	0.001025213	2.282846819 Hartree
135	C5 Ryd(4d)	0.000542518	3.792534398 Hartree
136	C5 Ryd(3d)	0.000355729	1.316730580 Hartree
137	C5 Ryd(4d)	0.000145595	3.136065602 Hartree
138	C5 Ryd(3d)	0.000317372	1.301551661 Hartree
139	C5 Ryd(4d)	0.000130859	3.133748020 Hartree
140	C5 Ryd(3d)	0.001236450	2.117886381 Hartree
141	C5 Ryd(4d)	0.000713297	3.767126982 Hartree
142	C5 Ryd(3d)	0.000670098	2.334939102 Hartree
143	C5 Ryd(4d)	0.000063102	3.509667767 Hartree
144	C5 Ryd(4f)	0.000184702	3.370650767 Hartree
145	C5 Ryd(4f)	0.000182639	3.564895139 Hartree
146	C5 Ryd(4f)	0.000238891	3.597189955 Hartree
147	C5 Ryd(4f)	0.000024077	3.466701084 Hartree
148	C5 Ryd(4f)	0.000026065	3.585046277 Hartree
149	C5 Ryd(4f)	0.000189368	4.638465890 Hartree
150	C5 Ryd(4f)	0.000111094	4.621005208 Hartree
151	H6 Val(1S)	0.794114104	0.064162760 Hartree
152	H6 Ryd(2S)	0.000401328	0.931062069 Hartree
153	H6 Ryd(3S)	0.000219688	1.992849048 Hartree
154	H6 Ryd(3p)	0.000048437	4.041352056 Hartree
155	H6 Ryd(2p)	0.000029567	2.551925350 Hartree
156	H6 Ryd(2p)	0.000402451	4.264107952 Hartree
157	H6 Ryd(3p)	0.000039042	4.697943698 Hartree
158	H6 Ryd(3p)	0.000009559	3.846687778 Hartree
159	H6 Ryd(2p)	0.000131197	1.608510511 Hartree
160	H6 Ryd(3d)	0.000085023	4.164948040 Hartree
161	H6 Ryd(3d)	0.000007671	3.537926004 Hartree
162	H6 Ryd(3d)	0.000062387	3.987968123 Hartree
163	H6 Ryd(3d)	0.000069163	4.164267798 Hartree
164	H6 Ryd(3d)	0.000074691	3.845685935 Hartree
165	H7 Val(1S)	0.790459131	0.066408910 Hartree
166	H7 Ryd(2S)	0.000454328	1.024259666 Hartree
167	H7 Ryd(3S)	0.000212669	1.985023644 Hartree
168	H7 Ryd(3p)	0.000301186	4.232515041 Hartree
169	H7 Ryd(2p)	0.000045103	4.023585476 Hartree
170	H7 Ryd(3p)	0.000149698	4.136998277 Hartree
171	H7 Ryd(2p)	0.000040166	3.125202970 Hartree
172	H7 Ryd(3p)	0.000010231	3.852683077 Hartree
173	H7 Ryd(2p)	0.000114353	1.558876588 Hartree
174	H7 Ryd(3d)	0.000083679	4.170769915 Hartree
175	H7 Ryd(3d)	0.000033172	3.860492962 Hartree
176	H7 Ryd(3d)	0.000032161	3.663055290 Hartree
177	H7 Ryd(3d)	0.000064866	4.174536556 Hartree
178	H7 Ryd(3d)	0.000091116	3.885970837 Hartree
179	H8 Val(1S)	0.790459141	0.066408903 Hartree
180	H8 Ryd(2S)	0.000454328	1.024259383 Hartree
181	H8 Ryd(3S)	0.000212669	1.985023613 Hartree
182	H8 Ryd(3p)	0.000301186	4.232515105 Hartree
183	H8 Ryd(2p)	0.000045103	4.023585342 Hartree
184	H8 Ryd(3p)	0.000149698	4.136998310 Hartree
185	H8 Ryd(2p)	0.000040166	3.125202756 Hartree
186	H8 Ryd(3p)	0.000010231	3.852683103 Hartree
187	H8 Ryd(2p)	0.000114353	1.558876545 Hartree
188	H8 Ryd(3d)	0.000083679	4.170769944 Hartree
189	H8 Ryd(3d)	0.000033172	3.860492974 Hartree
190	H8 Ryd(3d)	0.000032161	3.663055277 Hartree
191	H8 Ryd(3d)	0.000064866	4.174536554 Hartree
192	H8 Ryd(3d)	0.000091116	3.885970809 Hartree
193	H9 Val(1S)	0.794114142	0.064162928 Hartree
194	H9 Ryd(2S)	0.000401328	0.931062054 Hartree
195	H9 Ryd(3S)	0.000219688	1.992848813 Hartree
196	H9 Ryd(3p)	0.000048437	4.041351559 Hartree
197	H9 Ryd(2p)	0.000029567	2.551926074 Hartree
198	H9 Ryd(2p)	0.000402452	4.264106531 Hartree
199	H9 Ryd(3p)	0.000039042	4.697950280 Hartree
200	H9 Ryd(3p)	0.000009559	3.846687317 Hartree
201	H9 Ryd(2p)	0.000131197	1.608511714 Hartree
202	H9 Ryd(3d)	0.000085024	4.164948204 Hartree
203	H9 Ryd(3d)	0.000007671	3.537926072 Hartree
204	H9 Ryd(3d)	0.000062387	3.987968657 Hartree
205	H9 Ryd(3d)	0.000069164	4.164268144 Hartree
206	H9 Ryd(3d)	0.000074691	3.845686080 Hartree
207	H10 Val(1S)	0.759646450	0.038278749 Hartree
208	H10 Ryd(2S)	0.001004941	0.751463273 Hartree
209	H10 Ryd(3S)	0.000138285	1.976742520 Hartree
210	H10 Ryd(2p)	0.000208969	3.141372069 Hartree
211	H10 Ryd(3p)	0.000110524	3.797856934 Hartree
212	H10 Ryd(2p)	0.000083520	2.805106226 Hartree
213	H10 Ryd(3p)	0.000151896	2.931595017 Hartree
214	H10 Ryd(2p)	0.000254816	3.317801021 Hartree
215	H10 Ryd(3p)	0.000086101	4.271469663 Hartree
216	H10 Ryd(3d)	0.000008785	3.792169802 Hartree
217	H10 Ryd(3d)	0.000187589	4.190682114 Hartree
218	H10 Ryd(3d)	0.000057436	3.847795443 Hartree
219	H10 Ryd(3d)	0.000088203	3.789479126 Hartree
220	H10 Ryd(3d)	0.000098836	4.131250480 Hartree
221	H11 Val(1S)	0.759646450	0.038278749 Hartree
222	H11 Ryd(2S)	0.001004941	0.751463273 Hartree
223	H11 Ryd(3S)	0.000138285	1.976742520 Hartree
224	H11 Ryd(2p)	0.000208969	3.141372070 Hartree
225	H11 Ryd(3p)	0.000110524	3.797856933 Hartree
226	H11 Ryd(2p)	0.000083520	2.805106228 Hartree
227	H11 Ryd(3p)	0.000151896	2.931595015 Hartree
228	H11 Ryd(2p)	0.000254816	3.317801022 Hartree
229	H11 Ryd(3p)	0.000086101	4.271469663 Hartree
230	H11 Ryd(3d)	0.000008785	3.792169802 Hartree
231	H11 Ryd(3d)	0.000187589	4.190682114 Hartree
232	H11 Ryd(3d)	0.000057436	3.847795443 Hartree
233	H11 Ryd(3d)	0.000088203	3.789479126 Hartree
234	H11 Ryd(3d)	0.000098836	4.131250480 Hartree

Natural Hybrid Orbitals

Display Range		- / 234
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(28.12%)p2.55(71.83%)d0.00(0.05%)	1.030915984	-0.132105781 Hartree
2	BD(1)C2(C1)	0.962100750	-0.093986142 Hartree
3	BD(1)C1(C5) 1s(28.12%)p2.55(71.83%)d0.00(0.05%)	1.030916038	-0.132105807 Hartree
4	BD(1)C5(C1)	0.962100683	-0.093986102 Hartree
5	BD(1)C1(H10) 1s(21.88%)p3.56(78.00%)d0.01(0.11%)	1.205253384	-0.164744110 Hartree
6	BD(1)H10(C1)	0.760321297	0.038439450 Hartree
7	BD(1)C1(H11) 1s(21.88%)p3.56(78.00%)d0.01(0.11%)	1.205253384	-0.164744110 Hartree
8	BD(1)H11(C1)	0.760321297	0.038439450 Hartree
9	BD(1)C2(C3) 2s(37.57%)p1.66(62.31%)d0.00(0.10%)	0.991968503	-0.064878862 Hartree
10	BD(1)C3(C2)	1.004780216	-0.072650108 Hartree
11	BD(2)C2(C3) 2s(0.00%)p1.00(99.93%)d0.00(0.05%)	1.011389258	-0.110207098 Hartree
12	BD(2)C3(C2)	1.014532108	-0.110593217 Hartree
13	BD(1)C2(H9) 2s(31.07%)p2.22(68.86%)d0.00(0.04%)	1.202349007	-0.151311580 Hartree
14	BD(1)H9(C2)	0.794640499	0.065868348 Hartree
15	BD(1)C3(C4) 3s(32.18%)p2.10(67.73%)d0.00(0.08%)	0.997631885	-0.094945314 Hartree
16	BD(1)C4(C3)	0.997631928	-0.094945325 Hartree
17	BD(1)C3(H8) 3s(30.38%)p2.29(69.56%)d0.00(0.04%)	1.206729937	-0.152577706 Hartree
18	BD(1)H8(C3)	0.790968311	0.068177220 Hartree
19	BD(1)C4(C5) 4s(37.35%)p1.67(62.53%)d0.00(0.10%)	1.004780215	-0.072650101 Hartree
20	BD(1)C5(C4)	0.991968507	-0.064878883 Hartree
21	BD(2)C4(C5) 4s(0.00%)p1.00(99.93%)d0.00(0.05%)	1.014532103	-0.110593216 Hartree
22	BD(2)C5(C4)	1.011389265	-0.110207101 Hartree
23	BD(1)C4(H7) 4s(30.38%)p2.29(69.56%)d0.00(0.04%)	1.206729950	-0.152577712 Hartree
24	BD(1)H7(C4)	0.790968302	0.068177227 Hartree
25	BD(1)C5(H6) 5s(31.07%)p2.22(68.86%)d0.00(0.04%)	1.202349052	-0.151311725 Hartree
26	BD(1)H6(C5)	0.794640461	0.065868181 Hartree
27	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999452349	-10.397522573 Hartree
28	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999255838	-10.387459145 Hartree
29	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999221536	-10.384366207 Hartree
30	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999221536	-10.384366214 Hartree
31	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999255838	-10.387459209 Hartree
32	RY*(1)C1 s(8.52%)p9.85(83.99%)d0.86(7.29%)	0.003823701	1.461735415 Hartree
33	RY*(2)C1 s(0.00%)p1.00(61.28%)d0.62(38.19%)	0.001245913	1.061653348 Hartree
34	RY*(3)C1 s(20.98%)p0.08(1.70%)d3.02(63.38%)	0.001143648	1.650715868 Hartree
35	RY*(4)C1 s(0.00%)p1.00(93.96%)d0.04(4.19%)	0.000724924	1.219411352 Hartree
36	RY*(5)C1 s(0.00%)p0.00(0.00%)d1.00(99.64%)	0.000526302	1.837211637 Hartree
37	RY*(6)C1 s(0.00%)p1.00(14.64%)d5.02(73.44%)	0.000520099	3.176620099 Hartree
38	RY*(7)C1 s(33.09%)p0.33(10.83%)d1.61(53.29%)	0.000111981	2.196745152 Hartree
39	RY*(8)C1 s(20.04%)p1.63(32.76%)d2.01(40.19%)	0.000046513	2.070755970 Hartree
40	RY*(9)C1 s(0.00%)p1.00(0.43%)d99.99(51.01%)	0.000051884	3.930799843 Hartree
41	RY*(10)C1 s(0.00%)p1.00(5.93%)d9.04(53.59%)	0.000005881	3.669968107 Hartree
42	RY*(11)C1 s(0.00%)p1.00(38.38%)d1.61(61.62%)	0.000000000	1.445115486 Hartree
43	RY*(12)C1 s(0.00%)p1.00(0.13%)d99.99(99.87%)	0.000000000	3.485849244 Hartree
44	RY*(13)C1 s(0.00%)p1.00(84.95%)d0.18(15.05%)	0.000000367	1.675912602 Hartree
45	RY*(14)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	2.495991038 Hartree
46	RY*(15)C1 s(18.30%)p3.00(54.97%)d1.46(26.72%)	0.000002075	2.099454256 Hartree
47	RY*(16)C1 s(1.69%)p5.26(8.91%)d52.79(89.40%)	0.000000058	2.882874031 Hartree
48	RY*(17)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	2.597374667 Hartree
49	RY*(18)C1 s(0.78%)p1.20(0.94%)d99.99(98.27%)	0.000000138	3.707307504 Hartree
50	RY*(19)C1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	3.719608418 Hartree
51	RY*(20)C1 s(0.03%)p0.32(0.01%)d99.99(5.88%)	0.000001681	4.073737557 Hartree
52	RY*(21)C1 s(0.00%)p1.00(0.14%)d18.91(2.68%)	0.000000116	3.591170507 Hartree
53	RY*(22)C1 s(0.00%)p1.00(0.33%)d0.61(0.20%)	0.000000000	3.674081032 Hartree
54	RY*(23)C1 s(0.00%)p0.00(0.00%)d1.00(0.36%)	0.000000000	3.757289613 Hartree
55	RY*(24)C1 s(0.44%)p10.83(4.81%)d29.21(12.96%)	0.000002224	3.842893027 Hartree
56	RY*(25)C1 s(96.11%)p0.01(1.27%)d0.03(2.47%)	0.000005037	4.964239711 Hartree
57	RY*(1)C2 s(8.86%)p7.92(70.17%)d2.27(20.16%)	0.003868411	1.918926020 Hartree
58	RY*(2)C2 s(0.00%)p1.00(90.92%)d0.09(8.44%)	0.002221367	0.593884811 Hartree
59	RY*(3)C2 s(25.21%)p1.99(50.26%)d0.94(23.72%)	0.001466744	2.574010999 Hartree
60	RY*(4)C2 s(9.30%)p2.21(20.57%)d6.80(63.18%)	0.000842985	2.263744631 Hartree
61	RY*(5)C2 s(1.28%)p24.10(30.75%)d50.31(64.19%)	0.000461181	1.772638739 Hartree
62	RY*(6)C2 s(0.00%)p1.00(5.41%)d16.37(88.51%)	0.000447268	2.078080011 Hartree
63	RY*(7)C2 s(25.98%)p0.47(12.10%)d1.75(45.48%)	0.000126050	2.740414335 Hartree
64	RY*(8)C2 s(3.14%)p8.83(27.76%)d19.74(62.05%)	0.000055360	2.665911346 Hartree
65	RY*(9)C2 s(23.97%)p0.57(13.59%)d2.03(48.73%)	0.000044470	2.885126869 Hartree
66	RY*(10)C2 s(19.76%)p0.94(18.60%)d3.12(61.62%)	0.000002318	2.906970699 Hartree
67	RY*(11)C2 s(0.00%)p1.00(0.29%)d99.99(99.71%)	0.000000000	1.338627768 Hartree
68	RY*(12)C2 s(0.00%)p1.00(4.21%)d22.74(95.79%)	0.000000000	2.334260763 Hartree
69	RY*(13)C2 s(14.30%)p3.89(55.62%)d2.09(29.88%)	0.000007578	2.845959858 Hartree
70	RY*(14)C2 s(0.00%)p1.00(0.76%)d99.99(99.24%)	0.000000000	3.320450055 Hartree
71	RY*(15)C2 s(0.99%)p92.43(91.26%)d7.60(7.51%)	0.000003795	2.189262268 Hartree
72	RY*(16)C2 s(0.00%)p1.00(97.72%)d0.02(2.15%)	0.000000000	2.205993270 Hartree
73	RY*(17)C2 s(61.06%)p0.01(0.58%)d0.62(37.82%)	0.000000091	3.667037162 Hartree
74	RY*(18)C2 s(0.25%)p7.24(1.80%)d99.99(97.74%)	0.000000354	3.836838347 Hartree
75	RY*(19)C2 s(0.00%)p1.00(0.19%)d3.07(0.57%)	0.000000000	3.346902904 Hartree
76	RY*(20)C2 s(0.28%)p0.90(0.25%)d4.97(1.39%)	0.000000699	3.467292746 Hartree
77	RY*(21)C2 s(0.84%)p2.24(1.89%)d4.63(3.91%)	0.000001547	3.650107016 Hartree
78	RY*(22)C2 s(0.00%)p1.00(0.02%)d99.99(4.34%)	0.000000000	3.387213304 Hartree
79	RY*(23)C2 s(0.00%)p1.00(0.56%)d2.15(1.20%)	0.000000000	3.556171176 Hartree
80	RY*(24)C2 s(2.49%)p0.61(1.52%)d8.63(21.52%)	0.000004914	3.955973630 Hartree
81	RY*(25)C2 s(2.37%)p1.46(3.45%)d4.60(10.89%)	0.000005650	4.361925918 Hartree
82	RY*(1)C3 s(6.94%)p10.52(73.00%)d2.87(19.95%)	0.005157037	1.894577181 Hartree
83	RY*(2)C3 s(23.58%)p1.86(43.87%)d1.30(30.67%)	0.001535514	2.551797673 Hartree
84	RY*(3)C3 s(0.00%)p1.00(73.46%)d0.35(25.87%)	0.001424389	0.789287191 Hartree
85	RY*(4)C3 s(11.25%)p3.75(42.20%)d3.88(43.69%)	0.001324012	1.703170575 Hartree
86	RY*(5)C3 s(1.30%)p14.95(19.37%)d55.24(71.55%)	0.000698130	2.268604106 Hartree
87	RY*(6)C3 s(0.00%)p1.00(17.12%)d4.62(79.09%)	0.000141192	2.658183966 Hartree
88	RY*(7)C3 s(35.26%)p0.48(16.80%)d1.26(44.58%)	0.000147334	2.355257498 Hartree
89	RY*(8)C3 s(20.69%)p0.16(3.26%)d2.83(58.59%)	0.000068894	2.556960476 Hartree
90	RY*(9)C3 s(1.92%)p3.01(5.78%)d43.03(82.76%)	0.000030389	3.667362424 Hartree
91	RY*(10)C3 s(7.41%)p1.60(11.87%)d1.91(14.16%)	0.000021756	3.620691529 Hartree
92	RY*(11)C3 s(0.00%)p1.00(2.49%)d39.10(97.51%)	0.000000000	1.790065584 Hartree
93	RY*(12)C3 s(3.14%)p26.88(84.40%)d1.00(3.13%)	0.000000165	2.609199542 Hartree
94	RY*(13)C3 s(0.00%)p1.00(5.58%)d16.92(94.42%)	0.000000000	1.522127121 Hartree
95	RY*(14)C3 s(0.00%)p1.00(3.02%)d32.10(96.98%)	0.000000000	2.519494527 Hartree
96	RY*(15)C3 s(7.13%)p11.35(80.87%)d1.31(9.37%)	0.000006801	3.211366864 Hartree
97	RY*(16)C3 s(0.00%)p1.00(96.51%)d0.04(3.49%)	0.000000000	2.291545671 Hartree
98	RY*(17)C3 s(64.07%)p0.04(2.47%)d0.45(28.52%)	0.000002215	3.357470928 Hartree
99	RY*(18)C3 s(0.88%)p0.43(0.38%)d99.99(98.54%)	0.000000665	3.733259243 Hartree
100	RY*(19)C3 s(0.00%)p1.00(0.03%)d0.62(0.02%)	0.000000000	3.360385723 Hartree
101	RY*(20)C3 s(1.06%)p0.19(0.21%)d5.12(5.44%)	0.000000738	3.530036983 Hartree
102	RY*(21)C3 s(0.39%)p1.30(0.51%)d6.15(2.41%)	0.000000313	3.512873318 Hartree
103	RY*(22)C3 s(0.00%)p1.00(0.08%)d4.75(0.38%)	0.000000000	3.573431188 Hartree
104	RY*(23)C3 s(0.00%)p1.00(1.77%)d1.24(2.19%)	0.000000000	3.392225209 Hartree
105	RY*(24)C3 s(10.38%)p1.26(13.08%)d6.85(71.11%)	0.000005623	3.318225234 Hartree
106	RY*(25)C3 s(4.68%)p0.46(2.13%)d3.27(15.31%)	0.000000609	4.267300919 Hartree
107	RY*(1)C4 s(6.94%)p10.52(73.00%)d2.87(19.95%)	0.005157038	1.894577455 Hartree
108	RY*(2)C4 s(23.58%)p1.86(43.87%)d1.30(30.67%)	0.001535514	2.551797797 Hartree
109	RY*(3)C4 s(0.00%)p1.00(73.46%)d0.35(25.87%)	0.001424388	0.789287283 Hartree
110	RY*(4)C4 s(11.25%)p3.75(42.20%)d3.88(43.69%)	0.001324011	1.703170517 Hartree
111	RY*(5)C4 s(1.30%)p14.95(19.37%)d55.24(71.55%)	0.000698130	2.268603782 Hartree
112	RY*(6)C4 s(0.00%)p1.00(17.12%)d4.62(79.09%)	0.000141192	2.658183699 Hartree
113	RY*(7)C4 s(35.26%)p0.48(16.80%)d1.26(44.58%)	0.000147334	2.355257137 Hartree
114	RY*(8)C4 s(20.70%)p0.16(3.26%)d2.83(58.59%)	0.000068894	2.556961079 Hartree
115	RY*(9)C4 s(1.92%)p3.01(5.78%)d43.03(82.76%)	0.000030389	3.667361208 Hartree
116	RY*(10)C4 s(7.41%)p1.60(11.87%)d1.91(14.16%)	0.000021756	3.620691773 Hartree
117	RY*(11)C4 s(0.00%)p1.00(2.49%)d39.10(97.51%)	0.000000000	1.790065927 Hartree
118	RY*(12)C4 s(3.14%)p26.88(84.40%)d1.00(3.13%)	0.000000165	2.609199967 Hartree
119	RY*(13)C4 s(0.00%)p1.00(5.58%)d16.92(94.42%)	0.000000000	1.522127265 Hartree
120	RY*(14)C4 s(0.00%)p1.00(3.02%)d32.10(96.98%)	0.000000000	2.519494234 Hartree
121	RY*(15)C4 s(7.13%)p11.35(80.87%)d1.31(9.37%)	0.000006801	3.211367967 Hartree
122	RY*(16)C4 s(0.00%)p1.00(96.51%)d0.04(3.49%)	0.000000000	2.291545698 Hartree
123	RY*(17)C4 s(64.07%)p0.04(2.47%)d0.45(28.52%)	0.000002215	3.357469359 Hartree
124	RY*(18)C4 s(0.88%)p0.43(0.38%)d99.99(98.54%)	0.000000665	3.733259161 Hartree
125	RY*(19)C4 s(0.00%)p1.00(0.03%)d0.62(0.02%)	0.000000000	3.360385718 Hartree
126	RY*(20)C4 s(1.06%)p0.19(0.21%)d5.12(5.44%)	0.000000738	3.530036789 Hartree
127	RY*(21)C4 s(0.39%)p1.30(0.51%)d6.15(2.41%)	0.000000313	3.512873196 Hartree
128	RY*(22)C4 s(0.00%)p1.00(0.08%)d4.75(0.38%)	0.000000000	3.573431206 Hartree
129	RY*(23)C4 s(0.00%)p1.00(1.77%)d1.24(2.19%)	0.000000000	3.392225181 Hartree
130	RY*(24)C4 s(10.38%)p1.26(13.08%)d6.85(71.11%)	0.000005623	3.318224492 Hartree
131	RY*(25)C4 s(4.68%)p0.46(2.13%)d3.27(15.31%)	0.000000609	4.267302107 Hartree
132	RY*(1)C5 s(8.86%)p7.92(70.17%)d2.27(20.16%)	0.003868412	1.918925994 Hartree
133	RY*(2)C5 s(0.00%)p1.00(90.92%)d0.09(8.44%)	0.002221367	0.593884773 Hartree
134	RY*(3)C5 s(25.21%)p1.99(50.26%)d0.94(23.72%)	0.001466744	2.574010289 Hartree
135	RY*(4)C5 s(9.30%)p2.21(20.57%)d6.80(63.18%)	0.000842985	2.263743991 Hartree
136	RY*(5)C5 s(1.28%)p24.10(30.75%)d50.31(64.19%)	0.000461181	1.772639024 Hartree
137	RY*(6)C5 s(0.00%)p1.00(5.41%)d16.37(88.51%)	0.000447268	2.078079848 Hartree
138	RY*(7)C5 s(25.98%)p0.47(12.10%)d1.75(45.48%)	0.000126050	2.740416793 Hartree
139	RY*(8)C5 s(3.14%)p8.83(27.76%)d19.74(62.05%)	0.000055360	2.665913435 Hartree
140	RY*(9)C5 s(23.97%)p0.57(13.59%)d2.03(48.73%)	0.000044470	2.885125942 Hartree
141	RY*(10)C5 s(19.76%)p0.94(18.60%)d3.12(61.62%)	0.000002318	2.906969288 Hartree
142	RY*(11)C5 s(0.00%)p1.00(0.29%)d99.99(99.71%)	0.000000000	1.338627268 Hartree
143	RY*(12)C5 s(0.00%)p1.00(4.21%)d22.74(95.79%)	0.000000000	2.334261184 Hartree
144	RY*(13)C5 s(14.30%)p3.89(55.62%)d2.09(29.88%)	0.000007578	2.845959046 Hartree
145	RY*(14)C5 s(0.00%)p1.00(0.76%)d99.99(99.24%)	0.000000000	3.320449751 Hartree
146	RY*(15)C5 s(0.99%)p92.43(91.26%)d7.60(7.51%)	0.000003795	2.189262867 Hartree
147	RY*(16)C5 s(0.00%)p1.00(97.72%)d0.02(2.15%)	0.000000000	2.205993494 Hartree
148	RY*(17)C5 s(61.06%)p0.01(0.58%)d0.62(37.82%)	0.000000091	3.667037359 Hartree
149	RY*(18)C5 s(0.25%)p7.24(1.80%)d99.99(97.74%)	0.000000354	3.836838404 Hartree
150	RY*(19)C5 s(0.00%)p1.00(0.19%)d3.07(0.57%)	0.000000000	3.346902915 Hartree
151	RY*(20)C5 s(0.28%)p0.90(0.25%)d4.97(1.39%)	0.000000699	3.467292957 Hartree
152	RY*(21)C5 s(0.84%)p2.24(1.89%)d4.63(3.91%)	0.000001547	3.650106461 Hartree
153	RY*(22)C5 s(0.00%)p1.00(0.02%)d99.99(4.34%)	0.000000000	3.387213139 Hartree
154	RY*(23)C5 s(0.00%)p1.00(0.56%)d2.15(1.20%)	0.000000000	3.556171303 Hartree
155	RY*(24)C5 s(2.49%)p0.61(1.52%)d8.63(21.52%)	0.000004914	3.955973637 Hartree
156	RY*(25)C5 s(2.37%)p1.46(3.45%)d4.60(10.89%)	0.000005650	4.361924906 Hartree
157	RY*(1)H6 s(91.18%)p0.04(3.37%)d0.06(5.44%)	0.000438465	1.129290545 Hartree
158	RY*(2)H6 s(82.61%)p0.11(8.86%)d0.10(8.52%)	0.000259837	2.515065061 Hartree
159	RY*(3)H6 s(0.00%)p1.00(68.74%)d0.45(31.26%)	0.000198521	1.841336522 Hartree
160	RY*(4)H6 s(0.20%)p84.24(16.97%)d99.99(82.82%)	0.000071743	3.234211413 Hartree
161	RY*(5)H6 s(16.11%)p2.27(36.50%)d2.94(47.39%)	0.000048683	3.289398662 Hartree
162	RY*(6)H6 s(2.67%)p26.97(72.00%)d9.49(25.33%)	0.000007127	4.758119156 Hartree
163	RY*(7)H6 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000003404	3.611979337 Hartree
164	RY*(8)H6 s(1.10%)p88.21(96.85%)d1.87(2.05%)	0.000002768	3.988839239 Hartree
165	RY*(9)H6 s(0.17%)p99.99(68.61%)d99.99(31.22%)	0.000007031	3.515716250 Hartree
166	RY*(10)H6 s(0.00%)p1.00(0.28%)d99.99(99.72%)	0.000006898	3.543914426 Hartree
167	RY*(11)H6 s(0.00%)p1.00(30.98%)d2.23(69.02%)	0.000001991	3.983862131 Hartree
168	RY*(12)H6 s(2.73%)p1.80(4.89%)d33.88(92.38%)	0.000003274	4.069472855 Hartree
169	RY*(13)H6 s(3.30%)p27.88(91.88%)d1.46(4.83%)	0.000004108	4.152323343 Hartree
170	RY*(1)H7 s(92.81%)p0.04(3.59%)d0.04(3.60%)	0.000488734	1.204247259 Hartree
171	RY*(2)H7 s(74.25%)p0.14(10.38%)d0.21(15.37%)	0.000269656	2.679373798 Hartree
172	RY*(3)H7 s(0.00%)p1.00(67.31%)d0.49(32.69%)	0.000184176	1.878217915 Hartree
173	RY*(4)H7 s(1.88%)p12.89(24.21%)d39.37(73.91%)	0.000075337	2.919719450 Hartree
174	RY*(5)H7 s(19.86%)p1.23(24.53%)d2.80(55.61%)	0.000065349	3.261968484 Hartree
175	RY*(6)H7 s(0.80%)p90.40(72.35%)d33.55(26.85%)	0.000017526	4.323158011 Hartree
176	RY*(7)H7 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000510	3.546244058 Hartree
177	RY*(8)H7 s(1.41%)p69.15(97.55%)d0.74(1.04%)	0.000003160	3.818044015 Hartree
178	RY*(9)H7 s(3.02%)p0.94(2.84%)d31.14(94.14%)	0.000002010	4.124741216 Hartree
179	RY*(10)H7 s(0.00%)p1.00(20.25%)d3.94(79.75%)	0.000001311	3.954383192 Hartree
180	RY*(11)H7 s(0.00%)p1.00(12.44%)d7.04(87.56%)	0.000003921	3.556262752 Hartree
181	RY*(12)H7 s(3.04%)p24.20(73.52%)d7.72(23.44%)	0.000008610	4.246881161 Hartree
182	RY*(13)H7 s(2.99%)p30.43(90.98%)d2.02(6.03%)	0.000003261	4.178960673 Hartree
183	RY*(1)H8 s(92.81%)p0.04(3.59%)d0.04(3.60%)	0.000488734	1.204247024 Hartree
184	RY*(2)H8 s(74.25%)p0.14(10.38%)d0.21(15.37%)	0.000269656	2.679373474 Hartree
185	RY*(3)H8 s(0.00%)p1.00(67.31%)d0.49(32.69%)	0.000184175	1.878217917 Hartree
186	RY*(4)H8 s(1.88%)p12.89(24.21%)d39.37(73.91%)	0.000075337	2.919719464 Hartree
187	RY*(5)H8 s(19.86%)p1.23(24.53%)d2.80(55.61%)	0.000065349	3.261968464 Hartree
188	RY*(6)H8 s(0.80%)p90.40(72.35%)d33.55(26.85%)	0.000017526	4.323158247 Hartree
189	RY*(7)H8 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000510	3.546243999 Hartree
190	RY*(8)H8 s(1.41%)p69.15(97.55%)d0.74(1.04%)	0.000003160	3.818043976 Hartree
191	RY*(9)H8 s(3.02%)p0.94(2.84%)d31.14(94.14%)	0.000002010	4.124740987 Hartree
192	RY*(10)H8 s(0.00%)p1.00(20.25%)d3.94(79.75%)	0.000001311	3.954383281 Hartree
193	RY*(11)H8 s(0.00%)p1.00(12.44%)d7.04(87.56%)	0.000003921	3.556262702 Hartree
194	RY*(12)H8 s(3.04%)p24.20(73.52%)d7.72(23.44%)	0.000008610	4.246881117 Hartree
195	RY*(13)H8 s(2.99%)p30.43(90.98%)d2.02(6.03%)	0.000003261	4.178960746 Hartree
196	RY*(1)H9 s(91.18%)p0.04(3.37%)d0.06(5.44%)	0.000438465	1.129290708 Hartree
197	RY*(2)H9 s(82.61%)p0.11(8.86%)d0.10(8.52%)	0.000259837	2.515064071 Hartree
198	RY*(3)H9 s(0.00%)p1.00(68.74%)d0.45(31.26%)	0.000198521	1.841336423 Hartree
199	RY*(4)H9 s(0.20%)p84.24(16.97%)d99.99(82.82%)	0.000071743	3.234218862 Hartree
200	RY*(5)H9 s(16.11%)p2.27(36.51%)d2.94(47.39%)	0.000048683	3.289394928 Hartree
201	RY*(6)H9 s(2.67%)p26.97(72.00%)d9.49(25.33%)	0.000007127	4.758125379 Hartree
202	RY*(7)H9 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000003405	3.611979754 Hartree
203	RY*(8)H9 s(1.10%)p88.21(96.85%)d1.87(2.05%)	0.000002768	3.988838966 Hartree
204	RY*(9)H9 s(0.17%)p99.99(68.61%)d99.99(31.22%)	0.000007031	3.515714741 Hartree
205	RY*(10)H9 s(0.00%)p1.00(0.28%)d99.99(99.72%)	0.000006898	3.543914491 Hartree
206	RY*(11)H9 s(0.00%)p1.00(30.98%)d2.23(69.02%)	0.000001991	3.983863092 Hartree
207	RY*(12)H9 s(2.73%)p1.80(4.89%)d33.88(92.38%)	0.000003274	4.069474270 Hartree
208	RY*(13)H9 s(3.30%)p27.88(91.88%)d1.46(4.83%)	0.000004108	4.152320395 Hartree
209	RY*(1)H10 s(92.18%)p0.06(5.51%)d0.03(2.31%)	0.001086034	0.772658490 Hartree
210	RY*(2)H10 s(0.00%)p1.00(84.39%)d0.18(15.61%)	0.000274921	1.794444077 Hartree
211	RY*(3)H10 s(33.46%)p1.17(39.13%)d0.82(27.42%)	0.000237540	2.158852020 Hartree
212	RY*(4)H10 s(54.23%)p0.42(22.78%)d0.42(22.99%)	0.000115958	2.404892790 Hartree
213	RY*(5)H10 s(3.14%)p4.37(13.71%)d26.51(83.15%)	0.000050679	3.891050827 Hartree
214	RY*(6)H10 s(0.00%)p1.00(11.29%)d7.86(88.71%)	0.000024881	4.301221672 Hartree
215	RY*(7)H10 s(5.26%)p16.62(87.32%)d1.41(7.42%)	0.000001620	3.074164056 Hartree
216	RY*(8)H10 s(0.29%)p99.99(95.81%)d13.58(3.90%)	0.000004624	4.634733014 Hartree
217	RY*(9)H10 s(0.00%)p1.00(6.74%)d13.84(93.26%)	0.000001337	3.364927469 Hartree
218	RY*(10)H10 s(4.33%)p1.47(6.35%)d20.61(89.31%)	0.000001384	4.607894737 Hartree
219	RY*(11)H10 s(4.59%)p15.60(71.63%)d5.18(23.78%)	0.000004186	4.249879951 Hartree
220	RY*(12)H10 s(0.00%)p1.00(97.58%)d0.02(2.42%)	0.000000499	3.916073269 Hartree
221	RY*(13)H10 s(2.62%)p22.02(57.69%)d15.15(39.69%)	0.000001390	3.573830613 Hartree
222	RY*(1)H11 s(92.18%)p0.06(5.51%)d0.03(2.31%)	0.001086034	0.772658490 Hartree
223	RY*(2)H11 s(0.00%)p1.00(84.39%)d0.18(15.61%)	0.000274921	1.794444077 Hartree
224	RY*(3)H11 s(33.46%)p1.17(39.13%)d0.82(27.42%)	0.000237540	2.158852019 Hartree
225	RY*(4)H11 s(54.23%)p0.42(22.78%)d0.42(22.99%)	0.000115958	2.404892788 Hartree
226	RY*(5)H11 s(3.14%)p4.37(13.71%)d26.51(83.15%)	0.000050679	3.891050828 Hartree
227	RY*(6)H11 s(0.00%)p1.00(11.29%)d7.86(88.71%)	0.000024881	4.301221672 Hartree
228	RY*(7)H11 s(5.26%)p16.62(87.32%)d1.41(7.42%)	0.000001620	3.074164059 Hartree
229	RY*(8)H11 s(0.29%)p99.99(95.81%)d13.58(3.90%)	0.000004624	4.634733015 Hartree
230	RY*(9)H11 s(0.00%)p1.00(6.74%)d13.84(93.26%)	0.000001337	3.364927469 Hartree
231	RY*(10)H11 s(4.33%)p1.47(6.35%)d20.61(89.31%)	0.000001384	4.607894736 Hartree
232	RY*(11)H11 s(4.59%)p15.60(71.63%)d5.18(23.78%)	0.000004186	4.249879951 Hartree
233	RY*(12)H11 s(0.00%)p1.00(97.58%)d0.02(2.42%)	0.000000499	3.916073270 Hartree
234	RY*(13)H11 s(2.62%)p22.02(57.69%)d15.15(39.69%)	0.000001390	3.573830613 Hartree

Natural Bond Orbitals

Display Range		- / 234
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	1, 2	1.979427969	-0.680209622 Hartree
2	BD(1)C1-C5	3, 4	1.979427959	-0.680209620 Hartree
3	BD(1)C1-H10	5, 6	1.950991374	-0.562058595 Hartree
4	BD(1)C1-H11	7, 8	1.950991374	-0.562058595 Hartree
5	BD(1)C2-C3	9, 10	1.986842722	-0.798921984 Hartree
6	BD(2)C2-C3	11, 12	1.917791493	-0.313874053 Hartree
7	BD(1)C2-H9	13, 14	1.982183144	-0.592480222 Hartree
8	BD(1)C3-C4	15, 16	1.978401604	-0.700789044 Hartree
9	BD(1)C3-H8	17, 18	1.982229290	-0.590486406 Hartree
10	BD(1)C4-C5	19, 20	1.986842726	-0.798922030 Hartree
11	BD(2)C4-C5	21, 22	1.917791491	-0.313874057 Hartree
12	BD(1)C4-H7	23, 24	1.982229290	-0.590486400 Hartree
13	BD(1)C5-H6	25, 26	1.982183142	-0.592480110 Hartree
14	CR(1)C1	27	1.999452349	-10.397522573 Hartree
15	CR(1)C2	28	1.999255838	-10.387459145 Hartree
16	CR(1)C3	29	1.999221536	-10.384366207 Hartree
17	CR(1)C4	30	1.999221536	-10.384366214 Hartree
18	CR(1)C5	31	1.999255838	-10.387459209 Hartree
19	RY*(1)C1	32	0.003823701	1.461735415 Hartree
20	RY*(2)C1	33	0.001245913	1.061653348 Hartree
21	RY*(3)C1	34	0.001143648	1.650715868 Hartree
22	RY*(4)C1	35	0.000724924	1.219411352 Hartree
23	RY*(5)C1	36	0.000526302	1.837211637 Hartree
24	RY*(6)C1	37	0.000520099	3.176620099 Hartree
25	RY*(7)C1	38	0.000111981	2.196745152 Hartree
26	RY*(8)C1	39	0.000046513	2.070755970 Hartree
27	RY*(9)C1	40	0.000051884	3.930799843 Hartree
28	RY*(10)C1	41	0.000005881	3.669968107 Hartree
29	RY*(11)C1	42	0.000000000	1.445115486 Hartree
30	RY*(12)C1	43	0.000000000	3.485849244 Hartree
31	RY*(13)C1	44	0.000000367	1.675912602 Hartree
32	RY*(14)C1	45	0.000000000	2.495991038 Hartree
33	RY*(15)C1	46	0.000002075	2.099454256 Hartree
34	RY*(16)C1	47	0.000000058	2.882874031 Hartree
35	RY*(17)C1	48	0.000000000	2.597374667 Hartree
36	RY*(18)C1	49	0.000000138	3.707307504 Hartree
37	RY*(19)C1	50	0.000000000	3.719608418 Hartree
38	RY*(20)C1	51	0.000001681	4.073737557 Hartree
39	RY*(21)C1	52	0.000000116	3.591170507 Hartree
40	RY*(22)C1	53	0.000000000	3.674081032 Hartree
41	RY*(23)C1	54	0.000000000	3.757289613 Hartree
42	RY*(24)C1	55	0.000002224	3.842893027 Hartree
43	RY*(25)C1	56	0.000005037	4.964239711 Hartree
44	RY*(1)C2	57	0.003868411	1.918926020 Hartree
45	RY*(2)C2	58	0.002221367	0.593884811 Hartree
46	RY*(3)C2	59	0.001466744	2.574010999 Hartree
47	RY*(4)C2	60	0.000842985	2.263744631 Hartree
48	RY*(5)C2	61	0.000461181	1.772638739 Hartree
49	RY*(6)C2	62	0.000447268	2.078080011 Hartree
50	RY*(7)C2	63	0.000126050	2.740414335 Hartree
51	RY*(8)C2	64	0.000055360	2.665911346 Hartree
52	RY*(9)C2	65	0.000044470	2.885126869 Hartree
53	RY*(10)C2	66	0.000002318	2.906970699 Hartree
54	RY*(11)C2	67	0.000000000	1.338627768 Hartree
55	RY*(12)C2	68	0.000000000	2.334260763 Hartree
56	RY*(13)C2	69	0.000007578	2.845959858 Hartree
57	RY*(14)C2	70	0.000000000	3.320450055 Hartree
58	RY*(15)C2	71	0.000003795	2.189262268 Hartree
59	RY*(16)C2	72	0.000000000	2.205993270 Hartree
60	RY*(17)C2	73	0.000000091	3.667037162 Hartree
61	RY*(18)C2	74	0.000000354	3.836838347 Hartree
62	RY*(19)C2	75	0.000000000	3.346902904 Hartree
63	RY*(20)C2	76	0.000000699	3.467292746 Hartree
64	RY*(21)C2	77	0.000001547	3.650107016 Hartree
65	RY*(22)C2	78	0.000000000	3.387213304 Hartree
66	RY*(23)C2	79	0.000000000	3.556171176 Hartree
67	RY*(24)C2	80	0.000004914	3.955973630 Hartree
68	RY*(25)C2	81	0.000005650	4.361925918 Hartree
69	RY*(1)C3	82	0.005157037	1.894577181 Hartree
70	RY*(2)C3	83	0.001535514	2.551797673 Hartree
71	RY*(3)C3	84	0.001424389	0.789287191 Hartree
72	RY*(4)C3	85	0.001324012	1.703170575 Hartree
73	RY*(5)C3	86	0.000698130	2.268604106 Hartree
74	RY*(6)C3	87	0.000141192	2.658183966 Hartree
75	RY*(7)C3	88	0.000147334	2.355257498 Hartree
76	RY*(8)C3	89	0.000068894	2.556960476 Hartree
77	RY*(9)C3	90	0.000030389	3.667362424 Hartree
78	RY*(10)C3	91	0.000021756	3.620691529 Hartree
79	RY*(11)C3	92	0.000000000	1.790065584 Hartree
80	RY*(12)C3	93	0.000000165	2.609199542 Hartree
81	RY*(13)C3	94	0.000000000	1.522127121 Hartree
82	RY*(14)C3	95	0.000000000	2.519494527 Hartree
83	RY*(15)C3	96	0.000006801	3.211366864 Hartree
84	RY*(16)C3	97	0.000000000	2.291545671 Hartree
85	RY*(17)C3	98	0.000002215	3.357470928 Hartree
86	RY*(18)C3	99	0.000000665	3.733259243 Hartree
87	RY*(19)C3	100	0.000000000	3.360385723 Hartree
88	RY*(20)C3	101	0.000000738	3.530036983 Hartree
89	RY*(21)C3	102	0.000000313	3.512873318 Hartree
90	RY*(22)C3	103	0.000000000	3.573431188 Hartree
91	RY*(23)C3	104	0.000000000	3.392225209 Hartree
92	RY*(24)C3	105	0.000005623	3.318225234 Hartree
93	RY*(25)C3	106	0.000000609	4.267300919 Hartree
94	RY*(1)C4	107	0.005157038	1.894577455 Hartree
95	RY*(2)C4	108	0.001535514	2.551797797 Hartree
96	RY*(3)C4	109	0.001424388	0.789287283 Hartree
97	RY*(4)C4	110	0.001324011	1.703170517 Hartree
98	RY*(5)C4	111	0.000698130	2.268603782 Hartree
99	RY*(6)C4	112	0.000141192	2.658183699 Hartree
100	RY*(7)C4	113	0.000147334	2.355257137 Hartree
101	RY*(8)C4	114	0.000068894	2.556961079 Hartree
102	RY*(9)C4	115	0.000030389	3.667361208 Hartree
103	RY*(10)C4	116	0.000021756	3.620691773 Hartree
104	RY*(11)C4	117	0.000000000	1.790065927 Hartree
105	RY*(12)C4	118	0.000000165	2.609199967 Hartree
106	RY*(13)C4	119	0.000000000	1.522127265 Hartree
107	RY*(14)C4	120	0.000000000	2.519494234 Hartree
108	RY*(15)C4	121	0.000006801	3.211367967 Hartree
109	RY*(16)C4	122	0.000000000	2.291545698 Hartree
110	RY*(17)C4	123	0.000002215	3.357469359 Hartree
111	RY*(18)C4	124	0.000000665	3.733259161 Hartree
112	RY*(19)C4	125	0.000000000	3.360385718 Hartree
113	RY*(20)C4	126	0.000000738	3.530036789 Hartree
114	RY*(21)C4	127	0.000000313	3.512873196 Hartree
115	RY*(22)C4	128	0.000000000	3.573431206 Hartree
116	RY*(23)C4	129	0.000000000	3.392225181 Hartree
117	RY*(24)C4	130	0.000005623	3.318224492 Hartree
118	RY*(25)C4	131	0.000000609	4.267302107 Hartree
119	RY*(1)C5	132	0.003868412	1.918925994 Hartree
120	RY*(2)C5	133	0.002221367	0.593884773 Hartree
121	RY*(3)C5	134	0.001466744	2.574010289 Hartree
122	RY*(4)C5	135	0.000842985	2.263743991 Hartree
123	RY*(5)C5	136	0.000461181	1.772639024 Hartree
124	RY*(6)C5	137	0.000447268	2.078079848 Hartree
125	RY*(7)C5	138	0.000126050	2.740416793 Hartree
126	RY*(8)C5	139	0.000055360	2.665913435 Hartree
127	RY*(9)C5	140	0.000044470	2.885125942 Hartree
128	RY*(10)C5	141	0.000002318	2.906969288 Hartree
129	RY*(11)C5	142	0.000000000	1.338627268 Hartree
130	RY*(12)C5	143	0.000000000	2.334261184 Hartree
131	RY*(13)C5	144	0.000007578	2.845959046 Hartree
132	RY*(14)C5	145	0.000000000	3.320449751 Hartree
133	RY*(15)C5	146	0.000003795	2.189262867 Hartree
134	RY*(16)C5	147	0.000000000	2.205993494 Hartree
135	RY*(17)C5	148	0.000000091	3.667037359 Hartree
136	RY*(18)C5	149	0.000000354	3.836838404 Hartree
137	RY*(19)C5	150	0.000000000	3.346902915 Hartree
138	RY*(20)C5	151	0.000000699	3.467292957 Hartree
139	RY*(21)C5	152	0.000001547	3.650106461 Hartree
140	RY*(22)C5	153	0.000000000	3.387213139 Hartree
141	RY*(23)C5	154	0.000000000	3.556171303 Hartree
142	RY*(24)C5	155	0.000004914	3.955973637 Hartree
143	RY*(25)C5	156	0.000005650	4.361924906 Hartree
144	RY*(1)H6	157	0.000438465	1.129290545 Hartree
145	RY*(2)H6	158	0.000259837	2.515065061 Hartree
146	RY*(3)H6	159	0.000198521	1.841336522 Hartree
147	RY*(4)H6	160	0.000071743	3.234211413 Hartree
148	RY*(5)H6	161	0.000048683	3.289398662 Hartree
149	RY*(6)H6	162	0.000007127	4.758119156 Hartree
150	RY*(7)H6	163	0.000003404	3.611979337 Hartree
151	RY*(8)H6	164	0.000002768	3.988839239 Hartree
152	RY*(9)H6	165	0.000007031	3.515716250 Hartree
153	RY*(10)H6	166	0.000006898	3.543914426 Hartree
154	RY*(11)H6	167	0.000001991	3.983862131 Hartree
155	RY*(12)H6	168	0.000003274	4.069472855 Hartree
156	RY*(13)H6	169	0.000004108	4.152323343 Hartree
157	RY*(1)H7	170	0.000488734	1.204247259 Hartree
158	RY*(2)H7	171	0.000269656	2.679373798 Hartree
159	RY*(3)H7	172	0.000184176	1.878217915 Hartree
160	RY*(4)H7	173	0.000075337	2.919719450 Hartree
161	RY*(5)H7	174	0.000065349	3.261968484 Hartree
162	RY*(6)H7	175	0.000017526	4.323158011 Hartree
163	RY*(7)H7	176	0.000000510	3.546244058 Hartree
164	RY*(8)H7	177	0.000003160	3.818044015 Hartree
165	RY*(9)H7	178	0.000002010	4.124741216 Hartree
166	RY*(10)H7	179	0.000001311	3.954383192 Hartree
167	RY*(11)H7	180	0.000003921	3.556262752 Hartree
168	RY*(12)H7	181	0.000008610	4.246881161 Hartree
169	RY*(13)H7	182	0.000003261	4.178960673 Hartree
170	RY*(1)H8	183	0.000488734	1.204247024 Hartree
171	RY*(2)H8	184	0.000269656	2.679373474 Hartree
172	RY*(3)H8	185	0.000184175	1.878217917 Hartree
173	RY*(4)H8	186	0.000075337	2.919719464 Hartree
174	RY*(5)H8	187	0.000065349	3.261968464 Hartree
175	RY*(6)H8	188	0.000017526	4.323158247 Hartree
176	RY*(7)H8	189	0.000000510	3.546243999 Hartree
177	RY*(8)H8	190	0.000003160	3.818043976 Hartree
178	RY*(9)H8	191	0.000002010	4.124740987 Hartree
179	RY*(10)H8	192	0.000001311	3.954383281 Hartree
180	RY*(11)H8	193	0.000003921	3.556262702 Hartree
181	RY*(12)H8	194	0.000008610	4.246881117 Hartree
182	RY*(13)H8	195	0.000003261	4.178960746 Hartree
183	RY*(1)H9	196	0.000438465	1.129290708 Hartree
184	RY*(2)H9	197	0.000259837	2.515064071 Hartree
185	RY*(3)H9	198	0.000198521	1.841336423 Hartree
186	RY*(4)H9	199	0.000071743	3.234218862 Hartree
187	RY*(5)H9	200	0.000048683	3.289394928 Hartree
188	RY*(6)H9	201	0.000007127	4.758125379 Hartree
189	RY*(7)H9	202	0.000003405	3.611979754 Hartree
190	RY*(8)H9	203	0.000002768	3.988838966 Hartree
191	RY*(9)H9	204	0.000007031	3.515714741 Hartree
192	RY*(10)H9	205	0.000006898	3.543914491 Hartree
193	RY*(11)H9	206	0.000001991	3.983863092 Hartree
194	RY*(12)H9	207	0.000003274	4.069474270 Hartree
195	RY*(13)H9	208	0.000004108	4.152320395 Hartree
196	RY*(1)H10	209	0.001086034	0.772658490 Hartree
197	RY*(2)H10	210	0.000274921	1.794444077 Hartree
198	RY*(3)H10	211	0.000237540	2.158852020 Hartree
199	RY*(4)H10	212	0.000115958	2.404892790 Hartree
200	RY*(5)H10	213	0.000050679	3.891050827 Hartree
201	RY*(6)H10	214	0.000024881	4.301221672 Hartree
202	RY*(7)H10	215	0.000001620	3.074164056 Hartree
203	RY*(8)H10	216	0.000004624	4.634733014 Hartree
204	RY*(9)H10	217	0.000001337	3.364927469 Hartree
205	RY*(10)H10	218	0.000001384	4.607894737 Hartree
206	RY*(11)H10	219	0.000004186	4.249879951 Hartree
207	RY*(12)H10	220	0.000000499	3.916073269 Hartree
208	RY*(13)H10	221	0.000001390	3.573830613 Hartree
209	RY*(1)H11	222	0.001086034	0.772658490 Hartree
210	RY*(2)H11	223	0.000274921	1.794444077 Hartree
211	RY*(3)H11	224	0.000237540	2.158852019 Hartree
212	RY*(4)H11	225	0.000115958	2.404892788 Hartree
213	RY*(5)H11	226	0.000050679	3.891050828 Hartree
214	RY*(6)H11	227	0.000024881	4.301221672 Hartree
215	RY*(7)H11	228	0.000001620	3.074164059 Hartree
216	RY*(8)H11	229	0.000004624	4.634733015 Hartree
217	RY*(9)H11	230	0.000001337	3.364927469 Hartree
218	RY*(10)H11	231	0.000001384	4.607894736 Hartree
219	RY*(11)H11	232	0.000004186	4.249879951 Hartree
220	RY*(12)H11	233	0.000000499	3.916073270 Hartree
221	RY*(13)H11	234	0.000001390	3.573830613 Hartree
222	BD*(1)C1-C2		0.013588764	0.454117699 Hartree
223	BD*(1)C1-C5		0.013588762	0.454117711 Hartree
224	BD*(1)C1-H10		0.014583308	0.435753935 Hartree
225	BD*(1)C1-H11		0.014583308	0.435753935 Hartree
226	BD*(1)C2-C3		0.009905996	0.661393014 Hartree
227	BD*(2)C2-C3		0.108129874	0.093073738 Hartree
228	BD*(1)C2-H9		0.014806363	0.507036990 Hartree
229	BD*(1)C3-C4		0.016862209	0.510898405 Hartree
230	BD*(1)C3-H8		0.015468957	0.506085920 Hartree
231	BD*(1)C4-C5		0.009905996	0.661393047 Hartree
232	BD*(2)C4-C5		0.108129877	0.093073740 Hartree
233	BD*(1)C4-H7		0.015468961	0.506085915 Hartree
234	BD*(1)C5-H6		0.014806370	0.507036566 Hartree

Quote

TOM, TOM, THE BURGLAR'S SON STOLE A MACHINE AND AWAY HE RUN THE JOB WAS NEAT, BUT TOM GOT BEAT BY THE TIME HE GOT HOME IT WAS OBSOLETE.

WebMO Job Summary

567496: 8. Cyclopentadiene NBO (C5H6), 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