WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit
Stoichiometry	C₇H₆O
Symmetry	CS
Basis	6-311+G(2d,p)
RB3LYP Energy	-345.678067073 Hartree
Dipole Moment	3.5418 Debye
Server	batch (127020)
CPU time	415.4 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	5.2718849	0.17585115167
b	1.5653959	0.05221598670
c	1.2069984	0.04026113292

Partial Charges

Atom	Symbol	Charge
1	C	-0.113743
2	C	-0.030709
3	C	-0.149522
4	C	-0.484735
5	C	0.724793
6	C	-0.155907
7	H	0.122953
8	C	0.038635
9	O	-0.402922
10	H	0.080466
11	H	0.093626
12	H	0.091228
13	H	0.092856
14	H	0.092982

Molecular Orbitals

Display Range		- / 252
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.12587 Hartree
2	-	2	-10.26500 Hartree
3	-	2	-10.20019 Hartree
4	-	2	-10.19884 Hartree
5	-	2	-10.19718 Hartree
6	-	2	-10.19512 Hartree
7	-	2	-10.19454 Hartree
8	-	2	-10.19377 Hartree
9	-	2	-1.05552 Hartree
10	-	2	-0.88264 Hartree
11	-	2	-0.78460 Hartree
12	-	2	-0.77156 Hartree
13	-	2	-0.66460 Hartree
14	-	2	-0.63083 Hartree
15	-	2	-0.58608 Hartree
16	-	2	-0.53640 Hartree
17	-	2	-0.49668 Hartree
18	-	2	-0.47523 Hartree
19	-	2	-0.45375 Hartree
20	-	2	-0.44550 Hartree
21	-	2	-0.43986 Hartree
22	-	2	-0.41969 Hartree
23	-	2	-0.38104 Hartree
24	-	2	-0.37839 Hartree
25	-	2	-0.36655 Hartree
26	-	2	-0.28021 Hartree
27	-	2	-0.27718 Hartree
28	-	2	-0.26892 Hartree
29	-	0	-0.07918 Hartree
30	-	0	-0.03403 Hartree
31	-	0	-0.00351 Hartree
32	-	0	0.01185 Hartree
33	-	0	0.01376 Hartree
34	-	0	0.02276 Hartree
35	-	0	0.03653 Hartree
36	-	0	0.04138 Hartree
37	-	0	0.04831 Hartree
38	-	0	0.05480 Hartree
39	-	0	0.07146 Hartree
40	-	0	0.07446 Hartree
41	-	0	0.07579 Hartree
42	-	0	0.08260 Hartree
43	-	0	0.10329 Hartree
44	-	0	0.11893 Hartree
45	-	0	0.12669 Hartree
46	-	0	0.13051 Hartree
47	-	0	0.13092 Hartree
48	-	0	0.13555 Hartree
49	-	0	0.13789 Hartree
50	-	0	0.14988 Hartree
51	-	0	0.15289 Hartree
52	-	0	0.16030 Hartree
53	-	0	0.17721 Hartree
54	-	0	0.18015 Hartree
55	-	0	0.18844 Hartree
56	-	0	0.18913 Hartree
57	-	0	0.19569 Hartree
58	-	0	0.20274 Hartree
59	-	0	0.20866 Hartree
60	-	0	0.22053 Hartree
61	-	0	0.22345 Hartree
62	-	0	0.22697 Hartree
63	-	0	0.23062 Hartree
64	-	0	0.25024 Hartree
65	-	0	0.25951 Hartree
66	-	0	0.26479 Hartree
67	-	0	0.27110 Hartree
68	-	0	0.28046 Hartree
69	-	0	0.29406 Hartree
70	-	0	0.30259 Hartree
71	-	0	0.30668 Hartree
72	-	0	0.32218 Hartree
73	-	0	0.33061 Hartree
74	-	0	0.34711 Hartree
75	-	0	0.39201 Hartree
76	-	0	0.41859 Hartree
77	-	0	0.44241 Hartree
78	-	0	0.44980 Hartree
79	-	0	0.48147 Hartree
80	-	0	0.48345 Hartree
81	-	0	0.50277 Hartree
82	-	0	0.50609 Hartree
83	-	0	0.51122 Hartree
84	-	0	0.51562 Hartree
85	-	0	0.51764 Hartree
86	-	0	0.52101 Hartree
87	-	0	0.52590 Hartree
88	-	0	0.55613 Hartree
89	-	0	0.57588 Hartree
90	-	0	0.58479 Hartree
91	-	0	0.60369 Hartree
92	-	0	0.60961 Hartree
93	-	0	0.62600 Hartree
94	-	0	0.62657 Hartree
95	-	0	0.63085 Hartree
96	-	0	0.64189 Hartree
97	-	0	0.66376 Hartree
98	-	0	0.66967 Hartree
99	-	0	0.68254 Hartree
100	-	0	0.69148 Hartree
101	-	0	0.71376 Hartree
102	-	0	0.71941 Hartree
103	-	0	0.74637 Hartree
104	-	0	0.75812 Hartree
105	-	0	0.76451 Hartree
106	-	0	0.76602 Hartree
107	-	0	0.78530 Hartree
108	-	0	0.79202 Hartree
109	-	0	0.79900 Hartree
110	-	0	0.80894 Hartree
111	-	0	0.82079 Hartree
112	-	0	0.82498 Hartree
113	-	0	0.82733 Hartree
114	-	0	0.86978 Hartree
115	-	0	0.89972 Hartree
116	-	0	0.90843 Hartree
117	-	0	0.94403 Hartree
118	-	0	0.99889 Hartree
119	-	0	1.02174 Hartree
120	-	0	1.02358 Hartree
121	-	0	1.05070 Hartree
122	-	0	1.07502 Hartree
123	-	0	1.11497 Hartree
124	-	0	1.12536 Hartree
125	-	0	1.14075 Hartree
126	-	0	1.16544 Hartree
127	-	0	1.17161 Hartree
128	-	0	1.20796 Hartree
129	-	0	1.22191 Hartree
130	-	0	1.24112 Hartree
131	-	0	1.25335 Hartree
132	-	0	1.26025 Hartree
133	-	0	1.29975 Hartree
134	-	0	1.30626 Hartree
135	-	0	1.31466 Hartree
136	-	0	1.31542 Hartree
137	-	0	1.32595 Hartree
138	-	0	1.36541 Hartree
139	-	0	1.43636 Hartree
140	-	0	1.44824 Hartree
141	-	0	1.47456 Hartree
142	-	0	1.48978 Hartree
143	-	0	1.52827 Hartree
144	-	0	1.52965 Hartree
145	-	0	1.54943 Hartree
146	-	0	1.58725 Hartree
147	-	0	1.60328 Hartree
148	-	0	1.62127 Hartree
149	-	0	1.65096 Hartree
150	-	0	1.66488 Hartree
151	-	0	1.71553 Hartree
152	-	0	1.74602 Hartree
153	-	0	1.76440 Hartree
154	-	0	1.78378 Hartree
155	-	0	1.85561 Hartree
156	-	0	1.90386 Hartree
157	-	0	1.92962 Hartree
158	-	0	1.95892 Hartree
159	-	0	2.05761 Hartree
160	-	0	2.06224 Hartree
161	-	0	2.12367 Hartree
162	-	0	2.16033 Hartree
163	-	0	2.21589 Hartree
164	-	0	2.31266 Hartree
165	-	0	2.31657 Hartree
166	-	0	2.35103 Hartree
167	-	0	2.47829 Hartree
168	-	0	2.52530 Hartree
169	-	0	2.58399 Hartree
170	-	0	2.61992 Hartree
171	-	0	2.64076 Hartree
172	-	0	2.65560 Hartree
173	-	0	2.68377 Hartree
174	-	0	2.71626 Hartree
175	-	0	2.71689 Hartree
176	-	0	2.72552 Hartree
177	-	0	2.74160 Hartree
178	-	0	2.75403 Hartree
179	-	0	2.81953 Hartree
180	-	0	2.82352 Hartree
181	-	0	2.82998 Hartree
182	-	0	2.86311 Hartree
183	-	0	2.87121 Hartree
184	-	0	2.89479 Hartree
185	-	0	2.96202 Hartree
186	-	0	3.06458 Hartree
187	-	0	3.06555 Hartree
188	-	0	3.09268 Hartree
189	-	0	3.10335 Hartree
190	-	0	3.11244 Hartree
191	-	0	3.13150 Hartree
192	-	0	3.14915 Hartree
193	-	0	3.24703 Hartree
194	-	0	3.26033 Hartree
195	-	0	3.26921 Hartree
196	-	0	3.27445 Hartree
197	-	0	3.28677 Hartree
198	-	0	3.30711 Hartree
199	-	0	3.31199 Hartree
200	-	0	3.35221 Hartree
201	-	0	3.37415 Hartree
202	-	0	3.40673 Hartree
203	-	0	3.42272 Hartree
204	-	0	3.44648 Hartree
205	-	0	3.45234 Hartree
206	-	0	3.46704 Hartree
207	-	0	3.53111 Hartree
208	-	0	3.54837 Hartree
209	-	0	3.55896 Hartree
210	-	0	3.56695 Hartree
211	-	0	3.57366 Hartree
212	-	0	3.60306 Hartree
213	-	0	3.60498 Hartree
214	-	0	3.61077 Hartree
215	-	0	3.67140 Hartree
216	-	0	3.70926 Hartree
217	-	0	3.72938 Hartree
218	-	0	3.74927 Hartree
219	-	0	3.75339 Hartree
220	-	0	3.82379 Hartree
221	-	0	3.85275 Hartree
222	-	0	3.89019 Hartree
223	-	0	3.89531 Hartree
224	-	0	3.91731 Hartree
225	-	0	3.93485 Hartree
226	-	0	3.95677 Hartree
227	-	0	4.01909 Hartree
228	-	0	4.05837 Hartree
229	-	0	4.10225 Hartree
230	-	0	4.18295 Hartree
231	-	0	4.51795 Hartree
232	-	0	4.56075 Hartree
233	-	0	4.64910 Hartree
234	-	0	4.80361 Hartree
235	-	0	4.89510 Hartree
236	-	0	5.03522 Hartree
237	-	0	5.23050 Hartree
238	-	0	5.28648 Hartree
239	-	0	6.04062 Hartree
240	-	0	6.78831 Hartree
241	-	0	6.85463 Hartree
242	-	0	7.00952 Hartree
243	-	0	7.21338 Hartree
244	-	0	7.24562 Hartree
245	-	0	23.66186 Hartree
246	-	0	23.94090 Hartree
247	-	0	23.99102 Hartree
248	-	0	24.03898 Hartree
249	-	0	24.09926 Hartree
250	-	0	24.12567 Hartree
251	-	0	24.16201 Hartree
252	-	0	49.98840 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.20277
2	C	-0.17331
3	C	-0.20981
4	C	-0.16323
5	C	-0.17394
6	C	-0.15076
7	H	0.22946
8	C	0.42914
9	O	-0.53703
10	H	0.10760
11	H	0.21077
12	H	0.21150
13	H	0.21004
14	H	0.21234

Natural Atomic Orbitals

Display Range		- / 252
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999987098	-10.193840644 Hartree
2	C1 Val(2s)	0.955557908	-0.107146901 Hartree
3	C1 Ryd(3s)	0.000924337	1.136068174 Hartree
4	C1 Ryd(4s)	0.000015055	3.790846378 Hartree
5	C1 Ryd(5s)	0.000005743	17.579894282 Hartree
6	C1 Val(2p)	1.123479296	-0.050148716 Hartree
7	C1 Ryd(3p)	0.005091631	1.004935845 Hartree
8	C1 Ryd(4p)	0.000134866	0.466320411 Hartree
9	C1 Ryd(5p)	0.000083476	3.528611301 Hartree
10	C1 Val(2p)	1.113604098	-0.044520106 Hartree
11	C1 Ryd(3p)	0.004795779	0.927388306 Hartree
12	C1 Ryd(4p)	0.000255573	0.801654138 Hartree
13	C1 Ryd(5p)	0.000106608	3.505204782 Hartree
14	C1 Val(2p)	0.992207546	-0.126047717 Hartree
15	C1 Ryd(3p)	0.001006892	0.541798259 Hartree
16	C1 Ryd(4p)	0.000310132	0.296255246 Hartree
17	C1 Ryd(5p)	0.000014854	2.700087643 Hartree
18	C1 Ryd(3d)	0.000882568	2.226223733 Hartree
19	C1 Ryd(4d)	0.000739616	3.810281956 Hartree
20	C1 Ryd(3d)	0.000334717	1.296906838 Hartree
21	C1 Ryd(4d)	0.000043787	3.119546706 Hartree
22	C1 Ryd(3d)	0.000356066	1.301150189 Hartree
23	C1 Ryd(4d)	0.000053749	3.136886606 Hartree
24	C1 Ryd(3d)	0.001046391	2.154168413 Hartree
25	C1 Ryd(4d)	0.000324048	3.778260665 Hartree
26	C1 Ryd(3d)	0.001377524	1.824176348 Hartree
27	C1 Ryd(4d)	0.000029764	3.450971091 Hartree
28	C2 Cor(1s)	1.999987380	-10.198711508 Hartree
29	C2 Val(2s)	0.959464621	-0.112683302 Hartree
30	C2 Ryd(3s)	0.000889804	1.146670110 Hartree
31	C2 Ryd(4s)	0.000016579	3.459964774 Hartree
32	C2 Ryd(5s)	0.000004524	19.877439037 Hartree
33	C2 Val(2p)	1.065356108	-0.033995719 Hartree
34	C2 Ryd(3p)	0.003396651	0.778155972 Hartree
35	C2 Ryd(4p)	0.000230671	0.846284738 Hartree
36	C2 Ryd(5p)	0.000125777	3.425414332 Hartree
37	C2 Val(2p)	1.167737754	-0.063829464 Hartree
38	C2 Ryd(3p)	0.006302608	1.125701122 Hartree
39	C2 Ryd(4p)	0.000192801	0.325811965 Hartree
40	C2 Ryd(5p)	0.000049157	3.632149935 Hartree
41	C2 Val(2p)	0.962874159	-0.127739617 Hartree
42	C2 Ryd(3p)	0.000974592	0.548559129 Hartree
43	C2 Ryd(4p)	0.000315338	0.266085075 Hartree
44	C2 Ryd(5p)	0.000015494	2.700113792 Hartree
45	C2 Ryd(3d)	0.001092497	2.132768174 Hartree
46	C2 Ryd(4d)	0.000383098	3.751822870 Hartree
47	C2 Ryd(3d)	0.000251419	1.265976423 Hartree
48	C2 Ryd(4d)	0.000115075	3.179307445 Hartree
49	C2 Ryd(3d)	0.000404474	1.282510998 Hartree
50	C2 Ryd(4d)	0.000022444	3.073547869 Hartree
51	C2 Ryd(3d)	0.000968589	2.229591481 Hartree
52	C2 Ryd(4d)	0.000677607	3.802456300 Hartree
53	C2 Ryd(3d)	0.001432735	1.802359174 Hartree
54	C2 Ryd(4d)	0.000031616	3.438513553 Hartree
55	C3 Cor(1s)	1.999987122	-10.195061929 Hartree
56	C3 Val(2s)	0.954332016	-0.108480451 Hartree
57	C3 Ryd(3s)	0.000982313	1.198220807 Hartree
58	C3 Ryd(4s)	0.000014186	3.626810936 Hartree
59	C3 Ryd(5s)	0.000004827	17.033841640 Hartree
60	C3 Val(2p)	1.165856545	-0.063315974 Hartree
61	C3 Ryd(3p)	0.006477045	1.156159586 Hartree
62	C3 Ryd(4p)	0.000176994	0.372983030 Hartree
63	C3 Ryd(5p)	0.000057768	3.626630879 Hartree
64	C3 Val(2p)	1.072638578	-0.037201446 Hartree
65	C3 Ryd(3p)	0.003739427	0.816195337 Hartree
66	C3 Ryd(4p)	0.000215308	0.774158168 Hartree
67	C3 Ryd(5p)	0.000120284	3.369384589 Hartree
68	C3 Val(2p)	0.998413532	-0.127729365 Hartree
69	C3 Ryd(3p)	0.001111540	0.542793576 Hartree
70	C3 Ryd(4p)	0.000344225	0.296838622 Hartree
71	C3 Ryd(5p)	0.000017924	2.709482154 Hartree
72	C3 Ryd(3d)	0.001014049	2.148516901 Hartree
73	C3 Ryd(4d)	0.000437452	3.782083735 Hartree
74	C3 Ryd(3d)	0.000400759	1.257298215 Hartree
75	C3 Ryd(4d)	0.000022925	3.100611842 Hartree
76	C3 Ryd(3d)	0.000194029	1.248953787 Hartree
77	C3 Ryd(4d)	0.000126428	3.191262802 Hartree
78	C3 Ryd(3d)	0.001023463	2.206032880 Hartree
79	C3 Ryd(4d)	0.000608867	3.798187318 Hartree
80	C3 Ryd(3d)	0.001464900	1.784505409 Hartree
81	C3 Ryd(4d)	0.000027517	3.456101092 Hartree
82	C4 Cor(1s)	1.999986461	-10.200047207 Hartree
83	C4 Val(2s)	0.945846661	-0.104066219 Hartree
84	C4 Ryd(3s)	0.000904260	1.091083992 Hartree
85	C4 Ryd(4s)	0.000044797	5.948612631 Hartree
86	C4 Ryd(5s)	0.000003170	17.883003611 Hartree
87	C4 Val(2p)	1.117697019	-0.048349653 Hartree
88	C4 Ryd(3p)	0.004436192	0.932763556 Hartree
89	C4 Ryd(4p)	0.000354034	0.753180336 Hartree
90	C4 Ryd(5p)	0.000116923	3.523079221 Hartree
91	C4 Val(2p)	1.116414953	-0.050606710 Hartree
92	C4 Ryd(3p)	0.005261222	0.959353862 Hartree
93	C4 Ryd(4p)	0.000189767	0.667308234 Hartree
94	C4 Ryd(5p)	0.000135494	3.612059827 Hartree
95	C4 Val(2p)	0.965136681	-0.129581448 Hartree
96	C4 Ryd(3p)	0.001098811	0.517949327 Hartree
97	C4 Ryd(4p)	0.000305117	0.312958801 Hartree
98	C4 Ryd(5p)	0.000021453	2.711844918 Hartree
99	C4 Ryd(3d)	0.000894487	2.207883348 Hartree
100	C4 Ryd(4d)	0.000715455	3.877380527 Hartree
101	C4 Ryd(3d)	0.000396356	1.280557986 Hartree
102	C4 Ryd(4d)	0.000043887	3.148296320 Hartree
103	C4 Ryd(3d)	0.000358295	1.273741913 Hartree
104	C4 Ryd(4d)	0.000064812	3.142884129 Hartree
105	C4 Ryd(3d)	0.001091963	2.147540643 Hartree
106	C4 Ryd(4d)	0.000295506	3.802938260 Hartree
107	C4 Ryd(3d)	0.001394499	1.857986846 Hartree
108	C4 Ryd(4d)	0.000026508	3.486905682 Hartree
109	C5 Cor(1s)	1.999987070	-10.197076080 Hartree
110	C5 Val(2s)	0.921641486	-0.091059801 Hartree
111	C5 Ryd(3s)	0.001061624	1.012866204 Hartree
112	C5 Ryd(4s)	0.000226608	3.591753804 Hartree
113	C5 Ryd(5s)	0.000005070	17.168449190 Hartree
114	C5 Val(2p)	1.100905941	-0.042850424 Hartree
115	C5 Ryd(3p)	0.004414333	1.046579478 Hartree
116	C5 Ryd(4p)	0.000344356	1.636360154 Hartree
117	C5 Ryd(5p)	0.000082031	3.344466795 Hartree
118	C5 Val(2p)	1.092926295	-0.056199151 Hartree
119	C5 Ryd(3p)	0.006335755	1.119759251 Hartree
120	C5 Ryd(4p)	0.000264600	1.861738106 Hartree
121	C5 Ryd(5p)	0.000148452	3.469387730 Hartree
122	C5 Val(2p)	1.039352524	-0.125503703 Hartree
123	C5 Ryd(3p)	0.000780328	0.555874840 Hartree
124	C5 Ryd(4p)	0.000116964	0.604084696 Hartree
125	C5 Ryd(5p)	0.000080002	2.487043804 Hartree
126	C5 Ryd(3d)	0.000770961	2.686555765 Hartree
127	C5 Ryd(4d)	0.000746993	3.623500933 Hartree
128	C5 Ryd(3d)	0.000292508	1.175293510 Hartree
129	C5 Ryd(4d)	0.000178570	3.443780793 Hartree
130	C5 Ryd(3d)	0.000254305	1.159033224 Hartree
131	C5 Ryd(4d)	0.000087601	3.458816354 Hartree
132	C5 Ryd(3d)	0.001010552	2.694060054 Hartree
133	C5 Ryd(4d)	0.000816097	3.645127320 Hartree
134	C5 Ryd(3d)	0.001064994	2.150537389 Hartree
135	C5 Ryd(4d)	0.000045724	3.698402538 Hartree
136	C6 Cor(1s)	1.999986497	-10.194318495 Hartree
137	C6 Val(2s)	0.949350855	-0.096866938 Hartree
138	C6 Ryd(3s)	0.001129833	1.563011851 Hartree
139	C6 Ryd(4s)	0.000071637	15.766502112 Hartree
140	C6 Ryd(5s)	0.000011543	2.357660166 Hartree
141	C6 Val(2p)	1.170405601	-0.056128398 Hartree
142	C6 Ryd(3p)	0.005992675	1.139971193 Hartree
143	C6 Ryd(4p)	0.000258393	0.936004433 Hartree
144	C6 Ryd(5p)	0.000068234	3.474319628 Hartree
145	C6 Val(2p)	1.072587407	-0.030531524 Hartree
146	C6 Ryd(3p)	0.004409341	0.872631662 Hartree
147	C6 Ryd(4p)	0.000177576	1.242300472 Hartree
148	C6 Ryd(5p)	0.000166438	3.233118605 Hartree
149	C6 Val(2p)	0.939427478	-0.121438857 Hartree
150	C6 Ryd(3p)	0.000825116	0.537923104 Hartree
151	C6 Ryd(4p)	0.000289349	0.397641997 Hartree
152	C6 Ryd(5p)	0.000029897	2.650865337 Hartree
153	C6 Ryd(3d)	0.001212729	2.179255977 Hartree
154	C6 Ryd(4d)	0.000493536	3.801328184 Hartree
155	C6 Ryd(3d)	0.000457470	1.246419212 Hartree
156	C6 Ryd(4d)	0.000025149	3.142104384 Hartree
157	C6 Ryd(3d)	0.000266380	1.226042245 Hartree
158	C6 Ryd(4d)	0.000128839	3.215178852 Hartree
159	C6 Ryd(3d)	0.001037648	2.182592495 Hartree
160	C6 Ryd(4d)	0.000512577	3.857806393 Hartree
161	C6 Ryd(3d)	0.001412459	1.799152716 Hartree
162	C6 Ryd(4d)	0.000024092	3.493323670 Hartree
163	H7 Val(1s)	0.768201906	0.064799856 Hartree
164	H7 Ryd(2s)	0.001163721	0.915271482 Hartree
165	H7 Ryd(3s)	0.000173032	2.271259687 Hartree
166	H7 Ryd(2p)	0.000700830	2.530206122 Hartree
167	H7 Ryd(2p)	0.000180644	2.342209934 Hartree
168	H7 Ryd(2p)	0.000117564	1.812434062 Hartree
169	C8 Cor(1s)	1.999985289	-10.264897836 Hartree
170	C8 Val(2s)	0.913627963	-0.136846673 Hartree
171	C8 Ryd(3s)	0.008349261	0.901425143 Hartree
172	C8 Ryd(4s)	0.000048510	17.683959168 Hartree
173	C8 Ryd(5s)	0.000008656	1.063404557 Hartree
174	C8 Val(2p)	0.902178428	-0.015710199 Hartree
175	C8 Ryd(3p)	0.011727691	1.223330544 Hartree
176	C8 Ryd(4p)	0.000194391	1.362801519 Hartree
177	C8 Ryd(5p)	0.000086437	2.463857385 Hartree
178	C8 Val(2p)	0.998010565	-0.039378754 Hartree
179	C8 Ryd(3p)	0.004886123	1.140153154 Hartree
180	C8 Ryd(5p)	0.000116591	1.699017770 Hartree
181	C8 Ryd(4p)	0.000150658	2.594425555 Hartree
182	C8 Val(2p)	0.723816203	-0.129613587 Hartree
183	C8 Ryd(3p)	0.000597639	0.813476415 Hartree
184	C8 Ryd(4p)	0.000130397	0.622324349 Hartree
185	C8 Ryd(5p)	0.000007087	2.021510284 Hartree
186	C8 Ryd(3d)	0.001578470	2.675962779 Hartree
187	C8 Ryd(4d)	0.000550729	3.121869966 Hartree
188	C8 Ryd(3d)	0.001012536	2.320187761 Hartree
189	C8 Ryd(4d)	0.000089951	2.031625997 Hartree
190	C8 Ryd(3d)	0.000601603	2.258766672 Hartree
191	C8 Ryd(4d)	0.000059927	2.116364399 Hartree
192	C8 Ryd(3d)	0.002215576	2.642591905 Hartree
193	C8 Ryd(4d)	0.000189293	3.064028342 Hartree
194	C8 Ryd(3d)	0.000531022	2.519493288 Hartree
195	C8 Ryd(4d)	0.000112798	2.578850011 Hartree
196	O9 Cor(1s)	1.999995410	-19.125153827 Hartree
197	O9 Val(2s)	1.703843992	-0.682438927 Hartree
198	O9 Ryd(3s)	0.000549399	2.681474518 Hartree
199	O9 Ryd(4s)	0.000049126	1.347794652 Hartree
200	O9 Ryd(5s)	0.000000525	47.878687812 Hartree
201	O9 Val(2p)	1.623788198	-0.282819033 Hartree
202	O9 Ryd(3p)	0.000849945	0.716782061 Hartree
203	O9 Ryd(4p)	0.000191098	1.365266463 Hartree
204	O9 Ryd(5p)	0.000031453	5.511101317 Hartree
205	O9 Val(2p)	1.828585356	-0.274658536 Hartree
206	O9 Ryd(3p)	0.003679459	0.797844253 Hartree
207	O9 Ryd(4p)	0.000091133	1.267100263 Hartree
208	O9 Ryd(5p)	0.000005026	5.106187293 Hartree
209	O9 Val(2p)	1.357504226	-0.258566356 Hartree
210	O9 Ryd(3p)	0.000955399	0.485175015 Hartree
211	O9 Ryd(5p)	0.000012399	1.143924654 Hartree
212	O9 Ryd(4p)	0.000012860	4.747596629 Hartree
213	O9 Ryd(3d)	0.005151196	2.077806015 Hartree
214	O9 Ryd(4d)	0.000030859	7.064704097 Hartree
215	O9 Ryd(3d)	0.003733381	1.789851004 Hartree
216	O9 Ryd(4d)	0.000007377	6.935041959 Hartree
217	O9 Ryd(3d)	0.000772458	1.644935368 Hartree
218	O9 Ryd(4d)	0.000000291	6.771569533 Hartree
219	O9 Ryd(3d)	0.005282480	2.050092997 Hartree
220	O9 Ryd(4d)	0.000040232	7.109854707 Hartree
221	O9 Ryd(3d)	0.001865611	1.848312234 Hartree
222	O9 Ryd(4d)	0.000001727	6.903971346 Hartree
223	H10 Val(1s)	0.888636266	-0.019792187 Hartree
224	H10 Ryd(2s)	0.002478425	0.534585121 Hartree
225	H10 Ryd(3s)	0.000079239	2.329280865 Hartree
226	H10 Ryd(2p)	0.000565893	2.479671668 Hartree
227	H10 Ryd(2p)	0.000564078	2.317993196 Hartree
228	H10 Ryd(2p)	0.000074872	1.748105923 Hartree
229	H11 Val(1s)	0.786998237	0.041260778 Hartree
230	H11 Ryd(2s)	0.001081854	0.917659104 Hartree
231	H11 Ryd(3s)	0.000188269	2.289295434 Hartree
232	H11 Ryd(2p)	0.000462241	2.436547861 Hartree
233	H11 Ryd(2p)	0.000351515	2.403778992 Hartree
234	H11 Ryd(2p)	0.000143476	1.799447776 Hartree
235	H12 Val(1s)	0.786558457	0.044972181 Hartree
236	H12 Ryd(2s)	0.000871290	0.823001254 Hartree
237	H12 Ryd(3s)	0.000097937	2.346275483 Hartree
238	H12 Ryd(2p)	0.000693722	2.518213084 Hartree
239	H12 Ryd(2p)	0.000142722	2.310242951 Hartree
240	H12 Ryd(2p)	0.000136916	1.793301192 Hartree
241	H13 Val(1s)	0.788280197	0.044612485 Hartree
242	H13 Ryd(2s)	0.000634837	0.879248743 Hartree
243	H13 Ryd(3s)	0.000077031	2.289780175 Hartree
244	H13 Ryd(2p)	0.000100164	2.277275979 Hartree
245	H13 Ryd(2p)	0.000739113	2.523723825 Hartree
246	H13 Ryd(2p)	0.000127191	1.784270226 Hartree
247	H14 Val(1s)	0.785778124	0.048033290 Hartree
248	H14 Ryd(2s)	0.000842079	0.842373953 Hartree
249	H14 Ryd(3s)	0.000102449	2.340137839 Hartree
250	H14 Ryd(2p)	0.000443772	2.424584038 Hartree
251	H14 Ryd(2p)	0.000353276	2.401334582 Hartree
252	H14 Ryd(2p)	0.000136253	1.800529769 Hartree

Natural Hybrid Orbitals

Display Range		- / 252
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999987098	-10.193840644 Hartree
2	CR(1)C2 s(100.00%)	1.999987380	-10.198711508 Hartree
3	CR(1)C3 s(100.00%)	1.999987122	-10.195061929 Hartree
4	CR(1)C4 s(100.00%)	1.999986461	-10.200047207 Hartree
5	CR(1)C5 s(100.00%)	1.999987070	-10.197076080 Hartree
6	CR(1)C6 s(100.00%)	1.999986497	-10.194318495 Hartree
7	CR(1)C8 s(100.00%)	1.999985289	-10.264897836 Hartree
8	CR(1)O9 s(100.00%)	1.999995410	-19.125153827 Hartree
9	LP(1)O9 s(58.77%)p0.70(41.15%)d0.00(0.08%)	1.985013937	-0.571403074 Hartree
10	LP(2)O9 s(0.02%)p99.99(99.74%)d10.42(0.24%)	1.880095425	-0.276173996 Hartree
11	BD(1)C1(C2) 1s(35.72%)p1.80(64.16%)d0.00(0.12%)	0.996704028	-0.029963944 Hartree
12	BD(1)C2(C1) 2s(35.92%)p1.78(63.95%)d0.00(0.13%)	0.998572477	-0.031397732 Hartree
13	BD(1)C1(C6) 1s(36.17%)p1.76(63.71%)d0.00(0.12%)	0.993617963	-0.022056508 Hartree
14	BD(1)C6(C1) 6s(36.23%)p1.76(63.64%)d0.00(0.13%)	0.999057689	-0.022359234 Hartree
15	BD(2)C1(C6) 1s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.993062385	-0.127279452 Hartree
16	BD(2)C6(C1) 6s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.940005980	-0.121983056 Hartree
17	BD(1)C1(H14) 1s(27.96%)p2.58(72.00%)d0.00(0.04%)	1.209320757	-0.131680842 Hartree
18	BD(1)H14(C1) 14s(99.93%)p0.00(0.07%)	0.786352792	0.049397359 Hartree
19	BD(1)C2(C3) 2s(36.06%)p1.77(63.81%)d0.00(0.13%)	0.995439784	-0.028753299 Hartree
20	BD(1)C3(C2) 3s(35.88%)p1.78(63.99%)d0.00(0.13%)	0.999143904	-0.029838043 Hartree
21	BD(2)C2(C3) 2s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.963666249	-0.128722150 Hartree
22	BD(2)C3(C2) 3s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.999283687	-0.128917472 Hartree
23	BD(1)C2(H13) 2s(27.87%)p2.59(72.10%)d0.00(0.04%)	1.205730349	-0.132064554 Hartree
24	BD(1)H13(C2) 13s(99.93%)p0.00(0.07%)	0.788883364	0.045721026 Hartree
25	BD(1)C3(C4) 3s(35.93%)p1.78(63.93%)d0.00(0.13%)	0.992653800	-0.027129373 Hartree
26	BD(1)C4(C3) 4s(36.21%)p1.76(63.67%)d0.00(0.12%)	1.000136565	-0.030589697 Hartree
27	BD(1)C3(H12) 3s(28.03%)p2.57(71.93%)d0.00(0.04%)	1.208389625	-0.133441011 Hartree
28	BD(1)H12(C3) 12s(99.93%)p0.00(0.07%)	0.787154830	0.046311130 Hartree
29	BD(1)C4(C5) 4s(35.80%)p1.79(64.07%)d0.00(0.12%)	0.977744360	-0.019366381 Hartree
30	BD(1)C5(C4) 5s(34.81%)p1.87(65.12%)d0.00(0.08%)	1.019390299	-0.039866297 Hartree
31	BD(2)C4(C5) 4s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.965797664	-0.130241632 Hartree
32	BD(2)C5(C4) 5s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.039536224	-0.126166610 Hartree
33	BD(1)C4(H11) 4s(27.83%)p2.59(72.14%)d0.00(0.04%)	1.208091786	-0.135892865 Hartree
34	BD(1)H11(C4) 11s(99.93%)p0.00(0.07%)	0.787614768	0.043342033 Hartree
35	BD(1)C5(C6) 5s(34.99%)p1.86(64.94%)d0.00(0.07%)	1.023639870	-0.041310442 Hartree
36	BD(1)C6(C5) 6s(35.24%)p1.83(64.63%)d0.00(0.13%)	0.973868148	-0.013880808 Hartree
37	BD(1)C5(C8) 5s(30.09%)p2.32(69.85%)d0.00(0.06%)	1.075237164	-0.097657466 Hartree
38	BD(1)C8(C5) 8s(37.39%)p1.67(62.52%)d0.00(0.09%)	0.967349480	-0.067324782 Hartree
39	BD(1)C6(H7) 6s(28.38%)p2.52(71.58%)d0.00(0.04%)	1.225726230	-0.129705381 Hartree
40	BD(1)H7(C6) 7s(99.93%)p0.00(0.07%)	0.768820471	0.066804437 Hartree
41	BD(1)C8(O9) 8s(32.73%)p2.05(67.13%)d0.00(0.14%)	0.693644860	0.074180562 Hartree
42	BD(1)O9(C8) 9s(41.18%)p1.42(58.35%)d0.01(0.47%)	1.304809974	-0.390523846 Hartree
43	BD(2)C8(O9) 8s(0.00%)p1.00(99.85%)d0.00(0.15%)	0.724865102	-0.129089413 Hartree
44	BD(2)O9(C8) 9s(0.00%)p1.00(99.67%)d0.00(0.33%)	1.362253190	-0.260179361 Hartree
45	BD(1)C8(H10) 8s(30.12%)p2.32(69.79%)d0.00(0.08%)	1.165333123	-0.159963801 Hartree
46	BD(1)H10(C8) 10s(99.91%)p0.00(0.09%)	0.889451400	-0.014526631 Hartree
47	RY(1)C1 s(0.07%)p99.99(85.19%)d99.99(14.73%)	0.006219156	1.352748925 Hartree
48	RY(2)C1 s(0.02%)p99.99(98.60%)d92.34(1.39%)	0.001495958	1.346205127 Hartree
49	RY(3)C1 s(0.00%)p1.00(82.01%)d0.22(17.99%)	0.000859016	0.381583396 Hartree
50	RY(4)C1 s(35.31%)p0.21(7.41%)d1.62(57.27%)	0.000538554	1.941480827 Hartree
51	RY(5)C1 s(0.00%)p1.00(3.05%)d31.80(96.95%)	0.000400170	2.305478450 Hartree
52	RY(6)C1 s(2.30%)p13.32(30.63%)d29.15(67.07%)	0.000329451	2.662737212 Hartree
53	RY(7)C1 s(8.02%)p2.39(19.15%)d9.08(72.83%)	0.000100439	2.395076592 Hartree
54	RY(8)C1 s(43.44%)p0.11(4.87%)d1.19(51.69%)	0.000051300	2.138020781 Hartree
55	RY(9)C1 s(3.05%)p27.33(83.36%)d4.45(13.59%)	0.000034236	1.489650661 Hartree
56	RY(10)C1 s(2.74%)p18.23(49.99%)d17.24(47.27%)	0.000016076	3.744867492 Hartree
57	RY(11)C1 s(26.35%)p1.40(36.87%)d1.40(36.78%)	0.000011732	2.910732289 Hartree
58	RY(12)C1 s(24.08%)p0.22(5.30%)d2.93(70.62%)	0.000007462	2.972579003 Hartree
59	RY(13)C1 s(0.00%)p1.00(27.21%)d2.67(72.79%)	0.000006172	0.878609633 Hartree
60	RY(14)C1 s(42.77%)p0.83(35.51%)d0.51(21.73%)	0.000003720	4.745332853 Hartree
61	RY(15)C1 s(28.66%)p1.61(46.15%)d0.88(25.19%)	0.000001155	3.197871638 Hartree
62	RY(16)C1 s(3.19%)p9.53(30.36%)d20.85(66.45%)	0.000001716	2.912521787 Hartree
63	RY(17)C1 s(0.00%)p1.00(97.86%)d0.02(2.14%)	0.000000000	2.704623057 Hartree
64	RY(18)C1 s(31.42%)p1.29(40.67%)d0.89(27.91%)	0.000000064	6.618612730 Hartree
65	RY(19)C1 s(0.00%)p1.00(4.32%)d22.13(95.68%)	0.000000000	2.449819177 Hartree
66	RY(20)C1 s(0.00%)p1.00(5.20%)d18.21(94.80%)	0.000000000	2.705103856 Hartree
67	RY(21)C1 s(48.72%)p0.54(26.08%)d0.52(25.19%)	0.000000515	9.538453477 Hartree
68	RY(22)C1 s(0.00%)p1.00(80.38%)d0.24(19.62%)	0.000000000	0.968645655 Hartree
69	RY(1)C2 s(0.20%)p99.99(85.83%)d68.64(13.97%)	0.006053751	1.346677046 Hartree
70	RY(2)C2 s(0.04%)p99.99(97.76%)d52.00(2.20%)	0.001389202	1.340414758 Hartree
71	RY(3)C2 s(0.00%)p1.00(80.43%)d0.24(19.57%)	0.000878053	0.412159888 Hartree
72	RY(4)C2 s(31.37%)p0.19(5.93%)d2.00(62.70%)	0.000581285	1.965671479 Hartree
73	RY(5)C2 s(0.00%)p1.00(0.66%)d99.99(99.34%)	0.000426940	2.508892242 Hartree
74	RY(6)C2 s(0.09%)p99.99(35.73%)d99.99(64.18%)	0.000387795	2.279183158 Hartree
75	RY(7)C2 s(7.52%)p2.08(15.63%)d10.21(76.85%)	0.000087520	3.188993022 Hartree
76	RY(8)C2 s(47.53%)p0.44(20.72%)d0.67(31.75%)	0.000034184	1.886907242 Hartree
77	RY(9)C2 s(2.48%)p34.27(84.86%)d5.12(12.67%)	0.000032890	2.012072429 Hartree
78	RY(10)C2 s(21.95%)p2.15(47.24%)d1.40(30.82%)	0.000015090	3.349356718 Hartree
79	RY(11)C2 s(1.62%)p13.40(21.65%)d47.49(76.73%)	0.000012500	2.990178509 Hartree
80	RY(12)C2 s(70.71%)p0.10(6.98%)d0.32(22.31%)	0.000011446	3.528191759 Hartree
81	RY(13)C2 s(4.16%)p12.86(53.54%)d10.16(42.30%)	0.000001641	1.620731332 Hartree
82	RY(14)C2 s(0.00%)p1.00(92.84%)d0.08(7.16%)	0.000001752	0.513399755 Hartree
83	RY(15)C2 s(23.68%)p0.58(13.72%)d2.64(62.60%)	0.000002658	3.338908590 Hartree
84	RY(16)C2 s(0.94%)p73.07(68.61%)d32.44(30.46%)	0.000000048	2.595731877 Hartree
85	RY(17)C2 s(83.81%)p0.02(1.67%)d0.17(14.53%)	0.000000072	17.401755696 Hartree
86	RY(18)C2 s(0.00%)p1.00(0.18%)d99.99(99.82%)	0.000000000	1.931519744 Hartree
87	RY(19)C2 s(0.00%)p1.00(22.82%)d3.38(77.18%)	0.000000000	1.166643286 Hartree
88	RY(20)C2 s(0.00%)p1.00(3.10%)d31.28(96.90%)	0.000000000	3.094309433 Hartree
89	RY(21)C2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	2.690158917 Hartree
90	RY(22)C2 s(4.05%)p9.94(40.29%)d13.73(55.66%)	0.000000506	2.912037021 Hartree
91	RY(1)C3 s(0.09%)p99.99(86.48%)d99.99(13.44%)	0.006294535	1.355506967 Hartree
92	RY(2)C3 s(0.36%)p99.99(96.87%)d7.79(2.78%)	0.001560416	1.306742914 Hartree
93	RY(3)C3 s(0.00%)p1.00(83.53%)d0.20(16.47%)	0.000974183	0.384415330 Hartree
94	RY(4)C3 s(35.85%)p0.20(7.22%)d1.59(56.94%)	0.000543680	2.109049992 Hartree
95	RY(5)C3 s(0.00%)p1.00(0.58%)d99.99(99.42%)	0.000372498	2.657449830 Hartree
96	RY(6)C3 s(1.70%)p16.29(27.72%)d41.48(70.58%)	0.000341448	2.635525936 Hartree
97	RY(7)C3 s(20.25%)p0.75(15.25%)d3.18(64.50%)	0.000127312	1.753003673 Hartree
98	RY(8)C3 s(26.78%)p0.35(9.43%)d2.38(63.79%)	0.000057226	2.136210262 Hartree
99	RY(9)C3 s(2.93%)p28.12(82.50%)d4.97(14.57%)	0.000032903	1.902078904 Hartree
100	RY(10)C3 s(8.82%)p7.33(64.62%)d3.01(26.55%)	0.000021238	2.884851854 Hartree
101	RY(11)C3 s(9.49%)p3.83(36.36%)d5.71(54.15%)	0.000009586	2.470461539 Hartree
102	RY(12)C3 s(7.08%)p1.20(8.50%)d11.93(84.42%)	0.000009141	4.002443077 Hartree
103	RY(13)C3 s(84.30%)p0.14(12.14%)d0.04(3.57%)	0.000003817	3.956819814 Hartree
104	RY(14)C3 s(0.00%)p1.00(85.69%)d0.17(14.31%)	0.000000000	0.708703851 Hartree
105	RY(15)C3 s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.000000000	2.747890283 Hartree
106	RY(16)C3 s(0.00%)p1.00(25.05%)d2.99(74.95%)	0.000000994	0.928007588 Hartree
107	RY(17)C3 s(3.28%)p10.44(34.22%)d19.07(62.50%)	0.000001743	2.317456999 Hartree
108	RY(18)C3 s(0.00%)p1.00(4.82%)d19.73(95.18%)	0.000000000	3.010904997 Hartree
109	RY(19)C3 s(56.08%)p0.48(26.64%)d0.31(17.28%)	0.000000107	10.964624801 Hartree
110	RY(20)C3 s(0.00%)p1.00(0.42%)d99.99(99.58%)	0.000000000	1.911057228 Hartree
111	RY(21)C3 s(22.66%)p2.04(46.11%)d1.38(31.24%)	0.000000683	4.150039175 Hartree
112	RY(22)C3 s(20.50%)p2.25(46.10%)d1.63(33.40%)	0.000000376	5.186406959 Hartree
113	RY(1)C4 s(0.11%)p99.99(88.05%)d99.99(11.85%)	0.006592183	1.365742444 Hartree
114	RY(2)C4 s(0.42%)p99.99(89.60%)d24.02(9.98%)	0.001802263	0.973978492 Hartree
115	RY(3)C4 s(0.00%)p1.00(84.06%)d0.19(15.94%)	0.001019668	0.413957629 Hartree
116	RY(4)C4 s(34.77%)p0.23(8.07%)d1.64(57.16%)	0.000679254	1.819151970 Hartree
117	RY(5)C4 s(0.00%)p1.00(4.52%)d21.13(95.48%)	0.000557393	2.062170095 Hartree
118	RY(6)C4 s(7.78%)p6.89(53.64%)d4.96(38.58%)	0.000301253	3.122878674 Hartree
119	RY(7)C4 s(1.83%)p44.85(81.97%)d8.86(16.20%)	0.000208259	1.668293124 Hartree
120	RY(8)C4 s(7.89%)p3.98(31.43%)d7.70(60.69%)	0.000116503	1.981135003 Hartree
121	RY(9)C4 s(17.55%)p0.76(13.38%)d3.94(69.07%)	0.000070173	1.857661302 Hartree
122	RY(10)C4 s(0.00%)p1.00(22.28%)d3.49(77.72%)	0.000050687	0.977721193 Hartree
123	RY(11)C4 s(27.14%)p1.33(36.10%)d1.35(36.76%)	0.000045611	3.354064151 Hartree
124	RY(12)C4 s(8.18%)p5.40(44.17%)d5.83(47.65%)	0.000018194	2.706660849 Hartree
125	RY(13)C4 s(20.45%)p1.05(21.43%)d2.84(58.12%)	0.000008045	2.953481033 Hartree
126	RY(14)C4 s(18.74%)p2.60(48.80%)d1.73(32.45%)	0.000004743	3.134211189 Hartree
127	RY(15)C4 s(24.66%)p0.66(16.21%)d2.40(59.13%)	0.000002454	4.389530950 Hartree
128	RY(16)C4 s(39.61%)p0.51(20.33%)d1.01(40.06%)	0.000000920	7.692069576 Hartree
129	RY(17)C4 s(75.80%)p0.11(8.49%)d0.21(15.71%)	0.000000081	12.638535618 Hartree
130	RY(18)C4 s(0.00%)p1.00(0.21%)d99.99(99.79%)	0.000000000	2.909100185 Hartree
131	RY(19)C4 s(0.00%)p1.00(2.22%)d44.05(97.78%)	0.000000000	2.768603955 Hartree
132	RY(20)C4 s(0.00%)p1.00(89.09%)d0.12(10.91%)	0.000000000	0.450783763 Hartree
133	RY(21)C4 s(0.00%)p1.00(97.67%)d0.02(2.33%)	0.000000000	2.806556757 Hartree
134	RY(22)C4 s(15.25%)p2.52(38.45%)d3.04(46.30%)	0.000000261	3.076512559 Hartree
135	RY(1)C5 s(2.69%)p32.94(88.59%)d3.24(8.72%)	0.008365235	1.221878052 Hartree
136	RY(2)C5 s(2.33%)p34.02(79.33%)d7.86(18.34%)	0.003572445	1.558928298 Hartree
137	RY(3)C5 s(62.55%)p0.19(12.16%)d0.40(25.28%)	0.000953146	1.184280130 Hartree
138	RY(4)C5 s(0.00%)p1.00(85.05%)d0.18(14.95%)	0.000800946	0.482826595 Hartree
139	RY(5)C5 s(4.04%)p4.19(16.93%)d19.54(79.02%)	0.000613776	2.566400836 Hartree
140	RY(6)C5 s(0.00%)p1.00(0.83%)d99.99(99.17%)	0.000518636	2.292425952 Hartree
141	RY(7)C5 s(20.02%)p2.16(43.18%)d1.84(36.79%)	0.000446283	3.613157601 Hartree
142	RY(8)C5 s(0.00%)p1.00(23.97%)d3.17(76.03%)	0.000286996	1.679668661 Hartree
143	RY(9)C5 s(23.40%)p1.49(34.96%)d1.78(41.63%)	0.000235562	3.780368808 Hartree
144	RY(10)C5 s(8.67%)p6.59(57.16%)d3.94(34.17%)	0.000148590	3.484954351 Hartree
145	RY(11)C5 s(11.09%)p1.55(17.20%)d6.46(71.70%)	0.000089188	2.960917065 Hartree
146	RY(12)C5 s(24.68%)p2.45(60.48%)d0.60(14.84%)	0.000062059	1.556978397 Hartree
147	RY(13)C5 s(24.00%)p1.78(42.84%)d1.38(33.17%)	0.000033519	1.772829386 Hartree
148	RY(14)C5 s(7.43%)p3.19(23.73%)d9.26(68.84%)	0.000016845	3.298403603 Hartree
149	RY(15)C5 s(12.15%)p3.30(40.12%)d3.93(47.74%)	0.000005579	3.046814027 Hartree
150	RY(16)C5 s(2.74%)p28.88(79.02%)d6.67(18.24%)	0.000000725	3.189150513 Hartree
151	RY(17)C5 s(4.42%)p0.06(0.28%)d21.55(95.29%)	0.000001497	3.516026557 Hartree
152	RY(18)C5 s(0.00%)p1.00(2.67%)d36.51(97.33%)	0.000000000	2.281497408 Hartree
153	RY(19)C5 s(0.00%)p1.00(79.91%)d0.25(20.09%)	0.000000000	0.783108719 Hartree
154	RY(20)C5 s(0.00%)p1.00(9.34%)d9.70(90.66%)	0.000000000	2.787810693 Hartree
155	RY(21)C5 s(0.00%)p1.00(98.25%)d0.02(1.75%)	0.000000000	2.577252099 Hartree
156	RY(22)C5 s(89.88%)p0.05(4.10%)d0.07(6.02%)	0.000000092	15.987181916 Hartree
157	RY(1)C6 s(0.39%)p99.99(88.79%)d28.09(10.82%)	0.006318426	1.376486677 Hartree
158	RY(2)C6 s(1.45%)p62.62(90.86%)d5.30(7.69%)	0.002707356	0.984807552 Hartree
159	RY(3)C6 s(0.00%)p1.00(79.43%)d0.26(20.57%)	0.001025676	0.555744083 Hartree
160	RY(4)C6 s(43.91%)p0.17(7.65%)d1.10(48.44%)	0.000619644	2.669463166 Hartree
161	RY(5)C6 s(0.00%)p1.00(4.58%)d20.84(95.42%)	0.000380047	2.233852619 Hartree
162	RY(6)C6 s(5.79%)p3.47(20.09%)d12.80(74.12%)	0.000373522	2.510360842 Hartree
163	RY(7)C6 s(10.70%)p5.88(62.93%)d2.46(26.37%)	0.000294032	3.108996888 Hartree
164	RY(8)C6 s(7.54%)p5.34(40.25%)d6.93(52.21%)	0.000151782	1.566432692 Hartree
165	RY(9)C6 s(16.24%)p2.62(42.48%)d2.54(41.29%)	0.000132892	3.454582241 Hartree
166	RY(10)C6 s(15.27%)p1.96(29.86%)d3.59(54.88%)	0.000047970	3.780648670 Hartree
167	RY(11)C6 s(0.00%)p1.00(29.84%)d2.35(70.16%)	0.000037976	1.337659003 Hartree
168	RY(12)C6 s(1.36%)p34.51(46.77%)d38.27(51.87%)	0.000014240	2.715498287 Hartree
169	RY(13)C6 s(13.25%)p2.46(32.62%)d4.09(54.13%)	0.000004445	3.684575813 Hartree
170	RY(14)C6 s(39.42%)p0.86(34.04%)d0.67(26.55%)	0.000003319	4.730888814 Hartree
171	RY(15)C6 s(15.47%)p0.64(9.88%)d4.83(74.66%)	0.000001704	3.331252481 Hartree
172	RY(16)C6 s(25.76%)p1.49(38.32%)d1.39(35.92%)	0.000000501	5.238947173 Hartree
173	RY(17)C6 s(0.00%)p1.00(5.17%)d18.34(94.83%)	0.000000000	1.743415362 Hartree
174	RY(18)C6 s(0.00%)p1.00(4.93%)d19.27(95.07%)	0.000000000	2.860251639 Hartree
175	RY(19)C6 s(61.34%)p0.34(20.70%)d0.29(17.96%)	0.000000544	5.715291726 Hartree
176	RY(20)C6 s(42.28%)p0.83(34.91%)d0.54(22.81%)	0.000000130	3.013165098 Hartree
177	RY(21)C6 s(0.00%)p1.00(76.22%)d0.31(23.78%)	0.000000000	0.910941528 Hartree
178	RY(22)C6 s(0.00%)p1.00(99.88%)d0.00(0.12%)	0.000000000	2.774855096 Hartree
179	RY(1)H7 s(98.68%)p0.01(1.32%)	0.001180676	0.939443007 Hartree
180	RY(2)H7 s(51.70%)p0.93(48.30%)	0.000315931	2.726950914 Hartree
181	RY(3)H7 s(0.00%)p1.00(100.00%)	0.000117564	1.812434062 Hartree
182	RY(4)H7 s(2.53%)p38.51(97.47%)	0.000081469	2.301051991 Hartree
183	RY(5)H7 s(47.17%)p1.12(52.83%)	0.000021585	2.089496732 Hartree
184	RY(1)C8 s(16.47%)p5.04(83.03%)d0.03(0.50%)	0.011394247	1.094477323 Hartree
185	RY(2)C8 s(35.95%)p0.44(15.66%)d1.35(48.40%)	0.004042777	1.853035403 Hartree
186	RY(3)C8 s(3.77%)p18.64(70.34%)d6.86(25.89%)	0.001989580	1.378975177 Hartree
187	RY(4)C8 s(0.00%)p1.00(2.78%)d35.01(97.22%)	0.001279319	1.697265818 Hartree
188	RY(5)C8 s(0.54%)p27.45(14.82%)d99.99(84.64%)	0.000308194	2.291888970 Hartree
189	RY(6)C8 s(3.65%)p7.02(25.63%)d19.38(70.72%)	0.000270312	2.575938240 Hartree
190	RY(7)C8 s(27.04%)p1.15(30.99%)d1.55(41.97%)	0.000172063	1.338093659 Hartree
191	RY(8)C8 s(0.00%)p1.00(62.09%)d0.61(37.91%)	0.000138842	0.609481917 Hartree
192	RY(9)C8 s(0.00%)p1.00(46.37%)d1.16(53.63%)	0.000032079	0.900753271 Hartree
193	RY(10)C8 s(36.08%)p0.55(19.79%)d1.22(44.13%)	0.000021605	3.420017447 Hartree
194	RY(11)C8 s(50.21%)p0.71(35.54%)d0.28(14.25%)	0.000016491	13.531980032 Hartree
195	RY(12)C8 s(0.67%)p99.99(92.26%)d10.57(7.07%)	0.000007299	2.989422331 Hartree
196	RY(13)C8 s(7.77%)p5.17(40.18%)d6.70(52.05%)	0.000006997	2.695790038 Hartree
197	RY(14)C8 s(3.17%)p8.93(28.32%)d21.60(68.51%)	0.000002730	2.826691393 Hartree
198	RY(15)C8 s(18.42%)p3.38(62.28%)d1.05(19.30%)	0.000002002	2.195687689 Hartree
199	RY(16)C8 s(0.00%)p1.00(98.42%)d0.02(1.58%)	0.000000000	2.292418192 Hartree
200	RY(17)C8 s(0.00%)p1.00(6.05%)d15.54(93.95%)	0.000000000	3.048369650 Hartree
201	RY(18)C8 s(0.00%)p1.00(2.86%)d33.99(97.14%)	0.000000000	2.746443361 Hartree
202	RY(19)C8 s(21.45%)p2.19(46.88%)d1.48(31.67%)	0.000000557	3.631458735 Hartree
203	RY(20)C8 s(39.60%)p0.64(25.46%)d0.88(34.94%)	0.000000087	2.344518931 Hartree
204	RY(21)C8 s(0.00%)p1.00(81.59%)d0.23(18.41%)	0.000000000	0.888999494 Hartree
205	RY(22)C8 s(34.97%)p0.27(9.37%)d1.59(55.66%)	0.000000756	2.528368113 Hartree
206	RY(1)O9 s(0.00%)p1.00(98.34%)d0.02(1.66%)	0.003573658	0.830922805 Hartree
207	RY(2)O9 s(0.00%)p1.00(96.24%)d0.04(3.76%)	0.000736041	0.524325858 Hartree
208	RY(3)O9 s(31.49%)p2.13(67.01%)d0.05(1.50%)	0.000404477	1.114487842 Hartree
209	RY(4)O9 s(12.47%)p1.36(16.94%)d5.66(70.59%)	0.000088138	2.641970192 Hartree
210	RY(5)O9 s(2.21%)p17.65(38.97%)d26.64(58.82%)	0.000019880	1.919257443 Hartree
211	RY(6)O9 s(46.30%)p0.72(33.32%)d0.44(20.38%)	0.000014739	2.597148647 Hartree
212	RY(7)O9 s(0.00%)p1.00(27.94%)d2.58(72.06%)	0.000006993	1.474846176 Hartree
213	RY(8)O9 s(24.54%)p1.22(29.83%)d1.86(45.62%)	0.000007749	1.842669287 Hartree
214	RY(9)O9 s(5.29%)p17.86(94.47%)d0.05(0.24%)	0.000004939	4.236544942 Hartree
215	RY(10)O9 s(65.37%)p0.34(22.14%)d0.19(12.49%)	0.000001661	2.303475186 Hartree
216	RY(11)O9 s(12.28%)p6.08(74.65%)d1.06(13.07%)	0.000001222	7.692077640 Hartree
217	RY(12)O9 s(0.00%)p1.00(73.68%)d0.36(26.32%)	0.000002167	1.152569262 Hartree
218	RY(13)O9 s(10.99%)p3.33(36.55%)d4.77(52.46%)	0.000000246	4.577062060 Hartree
219	RY(14)O9 s(27.51%)p0.16(4.52%)d2.47(67.96%)	0.000000006	17.158131656 Hartree
220	RY(15)O9 s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.000000000	4.979790337 Hartree
221	RY(16)O9 s(46.29%)p0.30(13.88%)d0.86(39.83%)	0.000000014	25.705078014 Hartree
222	RY(17)O9 s(0.00%)p1.00(1.63%)d60.52(98.37%)	0.000000000	1.834066359 Hartree
223	RY(18)O9 s(0.00%)p1.00(0.80%)d99.99(99.20%)	0.000000000	6.760466909 Hartree
224	RY(19)O9 s(0.00%)p1.00(0.07%)d99.99(99.93%)	0.000000000	6.793642263 Hartree
225	RY(20)O9 s(10.14%)p1.10(11.17%)d7.76(78.69%)	0.000000084	9.218711998 Hartree
226	RY(21)O9 s(0.72%)p78.95(56.83%)d58.97(42.45%)	0.000000665	3.286605102 Hartree
227	RY(22)O9 s(4.43%)p0.48(2.13%)d21.10(93.44%)	0.000000003	8.601021633 Hartree
228	RY(1)H10 s(98.44%)p0.02(1.56%)	0.002600553	0.565405358 Hartree
229	RY(2)H10 s(23.87%)p3.19(76.13%)	0.000165458	2.603358837 Hartree
230	RY(3)H10 s(0.00%)p1.00(100.00%)	0.000074872	1.748105923 Hartree
231	RY(4)H10 s(43.43%)p1.30(56.57%)	0.000062963	2.239880965 Hartree
232	RY(5)H10 s(34.34%)p1.91(65.66%)	0.000043526	2.247620134 Hartree
233	RY(1)H11 s(99.11%)p0.01(0.89%)	0.001092796	0.937249711 Hartree
234	RY(2)H11 s(61.93%)p0.61(38.07%)	0.000292579	2.701276528 Hartree
235	RY(3)H11 s(0.00%)p1.00(100.00%)	0.000143476	1.799447776 Hartree
236	RY(4)H11 s(3.38%)p28.61(96.62%)	0.000060351	2.245094287 Hartree
237	RY(5)H11 s(35.65%)p1.80(64.35%)	0.000021623	2.161579611 Hartree
238	RY(1)H12 s(90.99%)p0.10(9.01%)	0.000948841	1.080808516 Hartree
239	RY(2)H12 s(59.42%)p0.68(40.58%)	0.000162211	2.488193902 Hartree
240	RY(3)H12 s(0.00%)p1.00(100.00%)	0.000136916	1.793301192 Hartree
241	RY(4)H12 s(0.31%)p99.99(99.69%)	0.000077266	2.273781767 Hartree
242	RY(5)H12 s(49.34%)p1.03(50.66%)	0.000020980	2.153609638 Hartree
243	RY(1)H13 s(84.90%)p0.18(15.10%)	0.000736257	1.281543321 Hartree
244	RY(2)H13 s(0.00%)p1.00(100.00%)	0.000127191	1.784270226 Hartree
245	RY(3)H13 s(64.78%)p0.54(35.22%)	0.000119488	2.307283992 Hartree
246	RY(4)H13 s(0.21%)p99.99(99.79%)	0.000072213	2.261545200 Hartree
247	RY(5)H13 s(50.18%)p0.99(49.82%)	0.000020021	2.118547668 Hartree
248	RY(1)H14 s(91.85%)p0.09(8.15%)	0.000909545	1.082021354 Hartree
249	RY(2)H14 s(60.85%)p0.64(39.15%)	0.000161979	2.493405237 Hartree
250	RY(3)H14 s(0.00%)p1.00(100.00%)	0.000136253	1.800529769 Hartree
251	RY(4)H14 s(1.52%)p64.59(98.48%)	0.000072262	2.245702750 Hartree
252	RY(5)H14 s(45.84%)p1.18(54.16%)	0.000023123	2.185937002 Hartree

Natural Bond Orbitals

Display Range		- / 252
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999987098	-10.193840644 Hartree
2	CR(1)C2	2	1.999987380	-10.198711508 Hartree
3	CR(1)C3	3	1.999987122	-10.195061929 Hartree
4	CR(1)C4	4	1.999986461	-10.200047207 Hartree
5	CR(1)C5	5	1.999987070	-10.197076080 Hartree
6	CR(1)C6	6	1.999986497	-10.194318495 Hartree
7	CR(1)C8	7	1.999985289	-10.264897836 Hartree
8	CR(1)O9	8	1.999995410	-19.125153827 Hartree
9	LP(1)O9	9	1.985013937	-0.571403074 Hartree
10	LP(2)O9	10	1.880095425	-0.276173996 Hartree
11	BD(1)C1-C2	11, 12	1.979332473	-0.609392047 Hartree
12	BD(1)C1-C6	13, 14	1.978598890	-0.610161235 Hartree
13	BD(2)C1-C6	15, 16	1.654782351	-0.267547231 Hartree
14	BD(1)C1-H14	17, 18	1.981008241	-0.497289180 Hartree
15	BD(1)C2-C3	19, 20	1.978986698	-0.611547759 Hartree
16	BD(2)C2-C3	21, 22	1.648687934	-0.269596017 Hartree
17	BD(1)C2-H13	23, 24	1.980919637	-0.500566093 Hartree
18	BD(1)C3-C4	25, 26	1.978422119	-0.612160665 Hartree
19	BD(1)C3-H12	27, 28	1.981105504	-0.499573790 Hartree
20	BD(1)C4-C5	29, 30	1.975435636	-0.610844045 Hartree
21	BD(2)C4-C5	31, 32	1.635890649	-0.269014084 Hartree
22	BD(1)C4-H11	33, 34	1.979639781	-0.502843452 Hartree
23	BD(1)C5-C6	35, 36	1.972952137	-0.604824904 Hartree
24	BD(1)C5-C8	37, 38	1.981696379	-0.594163386 Hartree
25	BD(1)C6-H7	39, 40	1.979268120	-0.491224047 Hartree
26	BD(1)C8-O9	41, 42	1.995279670	-0.920000591 Hartree
27	BD(2)C8-O9	43, 44	1.979869215	-0.389872309 Hartree
28	BD(1)C8-H10	45, 46	1.986963384	-0.513322525 Hartree
29	BD*(1)C1-C2		0.015944032	0.548030372 Hartree
30	BD*(1)C1-C6		0.014076762	0.565745493 Hartree
31	BD*(2)C1-C6		0.278286015	0.018284723 Hartree
32	BD*(1)C1-H14		0.014665308	0.415005698 Hartree
33	BD*(1)C2-C3		0.015596990	0.552956417 Hartree
34	BD*(2)C2-C3		0.314262002	0.011956394 Hartree
35	BD*(1)C2-H13		0.013694075	0.414222564 Hartree
36	BD*(1)C3-C4		0.014368245	0.554441595 Hartree
37	BD*(1)C3-H12		0.014438950	0.412443908 Hartree
38	BD*(1)C4-C5		0.021699023	0.551611368 Hartree
39	BD*(2)C4-C5		0.369443239	0.012605841 Hartree
40	BD*(1)C4-H11		0.016066774	0.410292620 Hartree
41	BD*(1)C5-C6		0.024555881	0.549633654 Hartree
42	BD*(1)C5-C8		0.060890265	0.429181138 Hartree
43	BD*(1)C6-H7		0.015278581	0.428323103 Hartree
44	BD*(1)C8-O9		0.003175164	0.603657307 Hartree
45	BD*(2)C8-O9		0.107249077	0.000603536 Hartree
46	BD*(1)C8-H10		0.067821139	0.338832093 Hartree
47	RY(1)C1	47	0.006219156	1.352748925 Hartree
48	RY(2)C1	48	0.001495958	1.346205127 Hartree
49	RY(3)C1	49	0.000859016	0.381583396 Hartree
50	RY(4)C1	50	0.000538554	1.941480827 Hartree
51	RY(5)C1	51	0.000400170	2.305478450 Hartree
52	RY(6)C1	52	0.000329451	2.662737212 Hartree
53	RY(7)C1	53	0.000100439	2.395076592 Hartree
54	RY(8)C1	54	0.000051300	2.138020781 Hartree
55	RY(9)C1	55	0.000034236	1.489650661 Hartree
56	RY(10)C1	56	0.000016076	3.744867492 Hartree
57	RY(11)C1	57	0.000011732	2.910732289 Hartree
58	RY(12)C1	58	0.000007462	2.972579003 Hartree
59	RY(13)C1	59	0.000006172	0.878609633 Hartree
60	RY(14)C1	60	0.000003720	4.745332853 Hartree
61	RY(15)C1	61	0.000001155	3.197871638 Hartree
62	RY(16)C1	62	0.000001716	2.912521787 Hartree
63	RY(17)C1	63	0.000000000	2.704623057 Hartree
64	RY(18)C1	64	0.000000064	6.618612730 Hartree
65	RY(19)C1	65	0.000000000	2.449819177 Hartree
66	RY(20)C1	66	0.000000000	2.705103856 Hartree
67	RY(21)C1	67	0.000000515	9.538453477 Hartree
68	RY(22)C1	68	0.000000000	0.968645655 Hartree
69	RY(1)C2	69	0.006053751	1.346677046 Hartree
70	RY(2)C2	70	0.001389202	1.340414758 Hartree
71	RY(3)C2	71	0.000878053	0.412159888 Hartree
72	RY(4)C2	72	0.000581285	1.965671479 Hartree
73	RY(5)C2	73	0.000426940	2.508892242 Hartree
74	RY(6)C2	74	0.000387795	2.279183158 Hartree
75	RY(7)C2	75	0.000087520	3.188993022 Hartree
76	RY(8)C2	76	0.000034184	1.886907242 Hartree
77	RY(9)C2	77	0.000032890	2.012072429 Hartree
78	RY(10)C2	78	0.000015090	3.349356718 Hartree
79	RY(11)C2	79	0.000012500	2.990178509 Hartree
80	RY(12)C2	80	0.000011446	3.528191759 Hartree
81	RY(13)C2	81	0.000001641	1.620731332 Hartree
82	RY(14)C2	82	0.000001752	0.513399755 Hartree
83	RY(15)C2	83	0.000002658	3.338908590 Hartree
84	RY(16)C2	84	0.000000048	2.595731877 Hartree
85	RY(17)C2	85	0.000000072	17.401755696 Hartree
86	RY(18)C2	86	0.000000000	1.931519744 Hartree
87	RY(19)C2	87	0.000000000	1.166643286 Hartree
88	RY(20)C2	88	0.000000000	3.094309433 Hartree
89	RY(21)C2	89	0.000000000	2.690158917 Hartree
90	RY(22)C2	90	0.000000506	2.912037021 Hartree
91	RY(1)C3	91	0.006294535	1.355506967 Hartree
92	RY(2)C3	92	0.001560416	1.306742914 Hartree
93	RY(3)C3	93	0.000974183	0.384415330 Hartree
94	RY(4)C3	94	0.000543680	2.109049992 Hartree
95	RY(5)C3	95	0.000372498	2.657449830 Hartree
96	RY(6)C3	96	0.000341448	2.635525936 Hartree
97	RY(7)C3	97	0.000127312	1.753003673 Hartree
98	RY(8)C3	98	0.000057226	2.136210262 Hartree
99	RY(9)C3	99	0.000032903	1.902078904 Hartree
100	RY(10)C3	100	0.000021238	2.884851854 Hartree
101	RY(11)C3	101	0.000009586	2.470461539 Hartree
102	RY(12)C3	102	0.000009141	4.002443077 Hartree
103	RY(13)C3	103	0.000003817	3.956819814 Hartree
104	RY(14)C3	104	0.000000000	0.708703851 Hartree
105	RY(15)C3	105	0.000000000	2.747890283 Hartree
106	RY(16)C3	106	0.000000994	0.928007588 Hartree
107	RY(17)C3	107	0.000001743	2.317456999 Hartree
108	RY(18)C3	108	0.000000000	3.010904997 Hartree
109	RY(19)C3	109	0.000000107	10.964624801 Hartree
110	RY(20)C3	110	0.000000000	1.911057228 Hartree
111	RY(21)C3	111	0.000000683	4.150039175 Hartree
112	RY(22)C3	112	0.000000376	5.186406959 Hartree
113	RY(1)C4	113	0.006592183	1.365742444 Hartree
114	RY(2)C4	114	0.001802263	0.973978492 Hartree
115	RY(3)C4	115	0.001019668	0.413957629 Hartree
116	RY(4)C4	116	0.000679254	1.819151970 Hartree
117	RY(5)C4	117	0.000557393	2.062170095 Hartree
118	RY(6)C4	118	0.000301253	3.122878674 Hartree
119	RY(7)C4	119	0.000208259	1.668293124 Hartree
120	RY(8)C4	120	0.000116503	1.981135003 Hartree
121	RY(9)C4	121	0.000070173	1.857661302 Hartree
122	RY(10)C4	122	0.000050687	0.977721193 Hartree
123	RY(11)C4	123	0.000045611	3.354064151 Hartree
124	RY(12)C4	124	0.000018194	2.706660849 Hartree
125	RY(13)C4	125	0.000008045	2.953481033 Hartree
126	RY(14)C4	126	0.000004743	3.134211189 Hartree
127	RY(15)C4	127	0.000002454	4.389530950 Hartree
128	RY(16)C4	128	0.000000920	7.692069576 Hartree
129	RY(17)C4	129	0.000000081	12.638535618 Hartree
130	RY(18)C4	130	0.000000000	2.909100185 Hartree
131	RY(19)C4	131	0.000000000	2.768603955 Hartree
132	RY(20)C4	132	0.000000000	0.450783763 Hartree
133	RY(21)C4	133	0.000000000	2.806556757 Hartree
134	RY(22)C4	134	0.000000261	3.076512559 Hartree
135	RY(1)C5	135	0.008365235	1.221878052 Hartree
136	RY(2)C5	136	0.003572445	1.558928298 Hartree
137	RY(3)C5	137	0.000953146	1.184280130 Hartree
138	RY(4)C5	138	0.000800946	0.482826595 Hartree
139	RY(5)C5	139	0.000613776	2.566400836 Hartree
140	RY(6)C5	140	0.000518636	2.292425952 Hartree
141	RY(7)C5	141	0.000446283	3.613157601 Hartree
142	RY(8)C5	142	0.000286996	1.679668661 Hartree
143	RY(9)C5	143	0.000235562	3.780368808 Hartree
144	RY(10)C5	144	0.000148590	3.484954351 Hartree
145	RY(11)C5	145	0.000089188	2.960917065 Hartree
146	RY(12)C5	146	0.000062059	1.556978397 Hartree
147	RY(13)C5	147	0.000033519	1.772829386 Hartree
148	RY(14)C5	148	0.000016845	3.298403603 Hartree
149	RY(15)C5	149	0.000005579	3.046814027 Hartree
150	RY(16)C5	150	0.000000725	3.189150513 Hartree
151	RY(17)C5	151	0.000001497	3.516026557 Hartree
152	RY(18)C5	152	0.000000000	2.281497408 Hartree
153	RY(19)C5	153	0.000000000	0.783108719 Hartree
154	RY(20)C5	154	0.000000000	2.787810693 Hartree
155	RY(21)C5	155	0.000000000	2.577252099 Hartree
156	RY(22)C5	156	0.000000092	15.987181916 Hartree
157	RY(1)C6	157	0.006318426	1.376486677 Hartree
158	RY(2)C6	158	0.002707356	0.984807552 Hartree
159	RY(3)C6	159	0.001025676	0.555744083 Hartree
160	RY(4)C6	160	0.000619644	2.669463166 Hartree
161	RY(5)C6	161	0.000380047	2.233852619 Hartree
162	RY(6)C6	162	0.000373522	2.510360842 Hartree
163	RY(7)C6	163	0.000294032	3.108996888 Hartree
164	RY(8)C6	164	0.000151782	1.566432692 Hartree
165	RY(9)C6	165	0.000132892	3.454582241 Hartree
166	RY(10)C6	166	0.000047970	3.780648670 Hartree
167	RY(11)C6	167	0.000037976	1.337659003 Hartree
168	RY(12)C6	168	0.000014240	2.715498287 Hartree
169	RY(13)C6	169	0.000004445	3.684575813 Hartree
170	RY(14)C6	170	0.000003319	4.730888814 Hartree
171	RY(15)C6	171	0.000001704	3.331252481 Hartree
172	RY(16)C6	172	0.000000501	5.238947173 Hartree
173	RY(17)C6	173	0.000000000	1.743415362 Hartree
174	RY(18)C6	174	0.000000000	2.860251639 Hartree
175	RY(19)C6	175	0.000000544	5.715291726 Hartree
176	RY(20)C6	176	0.000000130	3.013165098 Hartree
177	RY(21)C6	177	0.000000000	0.910941528 Hartree
178	RY(22)C6	178	0.000000000	2.774855096 Hartree
179	RY(1)H7	179	0.001180676	0.939443007 Hartree
180	RY(2)H7	180	0.000315931	2.726950914 Hartree
181	RY(3)H7	181	0.000117564	1.812434062 Hartree
182	RY(4)H7	182	0.000081469	2.301051991 Hartree
183	RY(5)H7	183	0.000021585	2.089496732 Hartree
184	RY(1)C8	184	0.011394247	1.094477323 Hartree
185	RY(2)C8	185	0.004042777	1.853035403 Hartree
186	RY(3)C8	186	0.001989580	1.378975177 Hartree
187	RY(4)C8	187	0.001279319	1.697265818 Hartree
188	RY(5)C8	188	0.000308194	2.291888970 Hartree
189	RY(6)C8	189	0.000270312	2.575938240 Hartree
190	RY(7)C8	190	0.000172063	1.338093659 Hartree
191	RY(8)C8	191	0.000138842	0.609481917 Hartree
192	RY(9)C8	192	0.000032079	0.900753271 Hartree
193	RY(10)C8	193	0.000021605	3.420017447 Hartree
194	RY(11)C8	194	0.000016491	13.531980032 Hartree
195	RY(12)C8	195	0.000007299	2.989422331 Hartree
196	RY(13)C8	196	0.000006997	2.695790038 Hartree
197	RY(14)C8	197	0.000002730	2.826691393 Hartree
198	RY(15)C8	198	0.000002002	2.195687689 Hartree
199	RY(16)C8	199	0.000000000	2.292418192 Hartree
200	RY(17)C8	200	0.000000000	3.048369650 Hartree
201	RY(18)C8	201	0.000000000	2.746443361 Hartree
202	RY(19)C8	202	0.000000557	3.631458735 Hartree
203	RY(20)C8	203	0.000000087	2.344518931 Hartree
204	RY(21)C8	204	0.000000000	0.888999494 Hartree
205	RY(22)C8	205	0.000000756	2.528368113 Hartree
206	RY(1)O9	206	0.003573658	0.830922805 Hartree
207	RY(2)O9	207	0.000736041	0.524325858 Hartree
208	RY(3)O9	208	0.000404477	1.114487842 Hartree
209	RY(4)O9	209	0.000088138	2.641970192 Hartree
210	RY(5)O9	210	0.000019880	1.919257443 Hartree
211	RY(6)O9	211	0.000014739	2.597148647 Hartree
212	RY(7)O9	212	0.000006993	1.474846176 Hartree
213	RY(8)O9	213	0.000007749	1.842669287 Hartree
214	RY(9)O9	214	0.000004939	4.236544942 Hartree
215	RY(10)O9	215	0.000001661	2.303475186 Hartree
216	RY(11)O9	216	0.000001222	7.692077640 Hartree
217	RY(12)O9	217	0.000002167	1.152569262 Hartree
218	RY(13)O9	218	0.000000246	4.577062060 Hartree
219	RY(14)O9	219	0.000000006	17.158131656 Hartree
220	RY(15)O9	220	0.000000000	4.979790337 Hartree
221	RY(16)O9	221	0.000000014	25.705078014 Hartree
222	RY(17)O9	222	0.000000000	1.834066359 Hartree
223	RY(18)O9	223	0.000000000	6.760466909 Hartree
224	RY(19)O9	224	0.000000000	6.793642263 Hartree
225	RY(20)O9	225	0.000000084	9.218711998 Hartree
226	RY(21)O9	226	0.000000665	3.286605102 Hartree
227	RY(22)O9	227	0.000000003	8.601021633 Hartree
228	RY(1)H10	228	0.002600553	0.565405358 Hartree
229	RY(2)H10	229	0.000165458	2.603358837 Hartree
230	RY(3)H10	230	0.000074872	1.748105923 Hartree
231	RY(4)H10	231	0.000062963	2.239880965 Hartree
232	RY(5)H10	232	0.000043526	2.247620134 Hartree
233	RY(1)H11	233	0.001092796	0.937249711 Hartree
234	RY(2)H11	234	0.000292579	2.701276528 Hartree
235	RY(3)H11	235	0.000143476	1.799447776 Hartree
236	RY(4)H11	236	0.000060351	2.245094287 Hartree
237	RY(5)H11	237	0.000021623	2.161579611 Hartree
238	RY(1)H12	238	0.000948841	1.080808516 Hartree
239	RY(2)H12	239	0.000162211	2.488193902 Hartree
240	RY(3)H12	240	0.000136916	1.793301192 Hartree
241	RY(4)H12	241	0.000077266	2.273781767 Hartree
242	RY(5)H12	242	0.000020980	2.153609638 Hartree
243	RY(1)H13	243	0.000736257	1.281543321 Hartree
244	RY(2)H13	244	0.000127191	1.784270226 Hartree
245	RY(3)H13	245	0.000119488	2.307283992 Hartree
246	RY(4)H13	246	0.000072213	2.261545200 Hartree
247	RY(5)H13	247	0.000020021	2.118547668 Hartree
248	RY(1)H14	248	0.000909545	1.082021354 Hartree
249	RY(2)H14	249	0.000161979	2.493405237 Hartree
250	RY(3)H14	250	0.000136253	1.800529769 Hartree
251	RY(4)H14	251	0.000072262	2.245702750 Hartree
252	RY(5)H14	252	0.000023123	2.185937002 Hartree

Quote

WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808)

WebMO Job Summary

124581: Benzaldehyde, 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