WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₈H₈O
Symmetry	CS
Basis	6-311+G(2d,p)
RB3LYP Energy	-385.011768608 Hartree
Dipole Moment	3.2032 Debye
Server	batch (413126)
CPU time	368.5 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	3.7082651	0.12369440928
b	1.2159610	0.04056009308
c	0.9209185	0.03071853462

Partial Charges

Atom	Symbol	Charge
1	C	-0.512082
2	C	0.342266
3	C	0.909933
4	C	-0.753071
5	C	-0.277169
6	C	-0.062844
7	C	-0.187609
8	C	0.081528
9	H	0.127814
10	H	0.090404
11	H	0.090326
12	H	0.087857
13	H	0.095643
14	O	-0.462327
15	H	0.151163
16	H	0.139085
17	H	0.139085

Molecular Orbitals

Display Range		- / 291
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.11437 Hartree
2	-	2	-10.26655 Hartree
3	-	2	-10.19388 Hartree
4	-	2	-10.19294 Hartree
5	-	2	-10.19217 Hartree
6	-	2	-10.18933 Hartree
7	-	2	-10.18745 Hartree
8	-	2	-10.18627 Hartree
9	-	2	-10.17758 Hartree
10	-	2	-1.04875 Hartree
11	-	2	-0.87602 Hartree
12	-	2	-0.78463 Hartree
13	-	2	-0.76526 Hartree
14	-	2	-0.74051 Hartree
15	-	2	-0.64114 Hartree
16	-	2	-0.62108 Hartree
17	-	2	-0.56468 Hartree
18	-	2	-0.52282 Hartree
19	-	2	-0.47966 Hartree
20	-	2	-0.47062 Hartree
21	-	2	-0.45909 Hartree
22	-	2	-0.45292 Hartree
23	-	2	-0.43944 Hartree
24	-	2	-0.42700 Hartree
25	-	2	-0.40164 Hartree
26	-	2	-0.39128 Hartree
27	-	2	-0.37205 Hartree
28	-	2	-0.36438 Hartree
29	-	2	-0.35910 Hartree
30	-	2	-0.27413 Hartree
31	-	2	-0.27060 Hartree
32	-	2	-0.26094 Hartree
33	-	0	-0.07001 Hartree
34	-	0	-0.02777 Hartree
35	-	0	-0.00476 Hartree
36	-	0	0.01086 Hartree
37	-	0	0.02160 Hartree
38	-	0	0.02220 Hartree
39	-	0	0.03669 Hartree
40	-	0	0.04014 Hartree
41	-	0	0.04347 Hartree
42	-	0	0.05132 Hartree
43	-	0	0.06600 Hartree
44	-	0	0.06697 Hartree
45	-	0	0.06852 Hartree
46	-	0	0.08240 Hartree
47	-	0	0.08449 Hartree
48	-	0	0.09913 Hartree
49	-	0	0.10190 Hartree
50	-	0	0.11284 Hartree
51	-	0	0.11533 Hartree
52	-	0	0.13298 Hartree
53	-	0	0.13314 Hartree
54	-	0	0.14214 Hartree
55	-	0	0.14380 Hartree
56	-	0	0.15083 Hartree
57	-	0	0.16177 Hartree
58	-	0	0.16327 Hartree
59	-	0	0.16588 Hartree
60	-	0	0.16866 Hartree
61	-	0	0.17926 Hartree
62	-	0	0.18771 Hartree
63	-	0	0.19344 Hartree
64	-	0	0.19608 Hartree
65	-	0	0.20794 Hartree
66	-	0	0.21092 Hartree
67	-	0	0.21215 Hartree
68	-	0	0.21972 Hartree
69	-	0	0.22297 Hartree
70	-	0	0.23131 Hartree
71	-	0	0.23638 Hartree
72	-	0	0.24321 Hartree
73	-	0	0.24876 Hartree
74	-	0	0.25273 Hartree
75	-	0	0.26256 Hartree
76	-	0	0.27813 Hartree
77	-	0	0.28293 Hartree
78	-	0	0.29698 Hartree
79	-	0	0.29905 Hartree
80	-	0	0.31175 Hartree
81	-	0	0.32040 Hartree
82	-	0	0.32898 Hartree
83	-	0	0.33221 Hartree
84	-	0	0.35456 Hartree
85	-	0	0.37790 Hartree
86	-	0	0.40819 Hartree
87	-	0	0.41410 Hartree
88	-	0	0.43824 Hartree
89	-	0	0.45929 Hartree
90	-	0	0.45990 Hartree
91	-	0	0.47602 Hartree
92	-	0	0.49876 Hartree
93	-	0	0.50282 Hartree
94	-	0	0.50921 Hartree
95	-	0	0.51810 Hartree
96	-	0	0.51996 Hartree
97	-	0	0.52695 Hartree
98	-	0	0.52960 Hartree
99	-	0	0.54609 Hartree
100	-	0	0.54625 Hartree
101	-	0	0.55385 Hartree
102	-	0	0.58441 Hartree
103	-	0	0.59321 Hartree
104	-	0	0.59786 Hartree
105	-	0	0.60089 Hartree
106	-	0	0.61878 Hartree
107	-	0	0.61942 Hartree
108	-	0	0.63253 Hartree
109	-	0	0.64136 Hartree
110	-	0	0.64537 Hartree
111	-	0	0.66123 Hartree
112	-	0	0.67929 Hartree
113	-	0	0.68771 Hartree
114	-	0	0.69293 Hartree
115	-	0	0.70319 Hartree
116	-	0	0.71205 Hartree
117	-	0	0.72079 Hartree
118	-	0	0.74196 Hartree
119	-	0	0.74639 Hartree
120	-	0	0.75615 Hartree
121	-	0	0.77009 Hartree
122	-	0	0.78208 Hartree
123	-	0	0.78767 Hartree
124	-	0	0.80189 Hartree
125	-	0	0.81403 Hartree
126	-	0	0.82646 Hartree
127	-	0	0.82813 Hartree
128	-	0	0.83441 Hartree
129	-	0	0.84625 Hartree
130	-	0	0.85293 Hartree
131	-	0	0.85794 Hartree
132	-	0	0.89980 Hartree
133	-	0	0.96864 Hartree
134	-	0	0.98795 Hartree
135	-	0	0.99924 Hartree
136	-	0	0.99948 Hartree
137	-	0	1.03705 Hartree
138	-	0	1.04973 Hartree
139	-	0	1.07934 Hartree
140	-	0	1.10869 Hartree
141	-	0	1.11239 Hartree
142	-	0	1.13942 Hartree
143	-	0	1.14063 Hartree
144	-	0	1.14938 Hartree
145	-	0	1.16027 Hartree
146	-	0	1.16635 Hartree
147	-	0	1.20240 Hartree
148	-	0	1.20873 Hartree
149	-	0	1.23139 Hartree
150	-	0	1.24890 Hartree
151	-	0	1.27727 Hartree
152	-	0	1.29612 Hartree
153	-	0	1.29840 Hartree
154	-	0	1.31017 Hartree
155	-	0	1.32148 Hartree
156	-	0	1.32794 Hartree
157	-	0	1.33055 Hartree
158	-	0	1.33704 Hartree
159	-	0	1.35360 Hartree
160	-	0	1.40131 Hartree
161	-	0	1.44328 Hartree
162	-	0	1.47558 Hartree
163	-	0	1.49241 Hartree
164	-	0	1.49551 Hartree
165	-	0	1.53390 Hartree
166	-	0	1.55650 Hartree
167	-	0	1.56593 Hartree
168	-	0	1.60942 Hartree
169	-	0	1.62802 Hartree
170	-	0	1.63220 Hartree
171	-	0	1.66737 Hartree
172	-	0	1.69071 Hartree
173	-	0	1.70811 Hartree
174	-	0	1.73141 Hartree
175	-	0	1.77212 Hartree
176	-	0	1.78981 Hartree
177	-	0	1.80733 Hartree
178	-	0	1.84061 Hartree
179	-	0	1.92306 Hartree
180	-	0	1.93471 Hartree
181	-	0	1.96907 Hartree
182	-	0	1.97763 Hartree
183	-	0	2.01617 Hartree
184	-	0	2.04676 Hartree
185	-	0	2.15958 Hartree
186	-	0	2.17650 Hartree
187	-	0	2.21975 Hartree
188	-	0	2.23317 Hartree
189	-	0	2.24336 Hartree
190	-	0	2.32578 Hartree
191	-	0	2.33412 Hartree
192	-	0	2.34746 Hartree
193	-	0	2.37436 Hartree
194	-	0	2.40163 Hartree
195	-	0	2.48571 Hartree
196	-	0	2.55871 Hartree
197	-	0	2.59773 Hartree
198	-	0	2.61701 Hartree
199	-	0	2.63663 Hartree
200	-	0	2.64646 Hartree
201	-	0	2.64653 Hartree
202	-	0	2.66128 Hartree
203	-	0	2.71559 Hartree
204	-	0	2.73725 Hartree
205	-	0	2.75001 Hartree
206	-	0	2.76132 Hartree
207	-	0	2.76907 Hartree
208	-	0	2.79806 Hartree
209	-	0	2.82662 Hartree
210	-	0	2.82945 Hartree
211	-	0	2.83156 Hartree
212	-	0	2.86704 Hartree
213	-	0	2.92651 Hartree
214	-	0	2.94808 Hartree
215	-	0	2.98202 Hartree
216	-	0	3.04096 Hartree
217	-	0	3.05400 Hartree
218	-	0	3.09375 Hartree
219	-	0	3.09805 Hartree
220	-	0	3.11968 Hartree
221	-	0	3.12109 Hartree
222	-	0	3.17138 Hartree
223	-	0	3.19398 Hartree
224	-	0	3.19821 Hartree
225	-	0	3.26249 Hartree
226	-	0	3.27482 Hartree
227	-	0	3.28037 Hartree
228	-	0	3.28631 Hartree
229	-	0	3.30118 Hartree
230	-	0	3.32442 Hartree
231	-	0	3.35390 Hartree
232	-	0	3.35654 Hartree
233	-	0	3.36572 Hartree
234	-	0	3.38654 Hartree
235	-	0	3.42573 Hartree
236	-	0	3.44228 Hartree
237	-	0	3.46246 Hartree
238	-	0	3.46474 Hartree
239	-	0	3.48048 Hartree
240	-	0	3.53691 Hartree
241	-	0	3.54352 Hartree
242	-	0	3.55765 Hartree
243	-	0	3.56663 Hartree
244	-	0	3.59031 Hartree
245	-	0	3.60517 Hartree
246	-	0	3.61201 Hartree
247	-	0	3.63220 Hartree
248	-	0	3.64487 Hartree
249	-	0	3.66375 Hartree
250	-	0	3.68690 Hartree
251	-	0	3.72012 Hartree
252	-	0	3.74424 Hartree
253	-	0	3.75161 Hartree
254	-	0	3.76718 Hartree
255	-	0	3.80843 Hartree
256	-	0	3.86198 Hartree
257	-	0	3.87878 Hartree
258	-	0	3.90874 Hartree
259	-	0	3.92106 Hartree
260	-	0	3.93678 Hartree
261	-	0	3.96610 Hartree
262	-	0	4.03508 Hartree
263	-	0	4.07664 Hartree
264	-	0	4.09929 Hartree
265	-	0	4.15484 Hartree
266	-	0	4.19249 Hartree
267	-	0	4.29716 Hartree
268	-	0	4.38432 Hartree
269	-	0	4.53066 Hartree
270	-	0	4.58272 Hartree
271	-	0	4.65874 Hartree
272	-	0	4.82069 Hartree
273	-	0	4.91349 Hartree
274	-	0	5.07871 Hartree
275	-	0	5.29080 Hartree
276	-	0	5.39809 Hartree
277	-	0	6.05080 Hartree
278	-	0	6.81614 Hartree
279	-	0	6.87441 Hartree
280	-	0	7.05244 Hartree
281	-	0	7.24788 Hartree
282	-	0	7.29687 Hartree
283	-	0	23.66320 Hartree
284	-	0	23.93221 Hartree
285	-	0	23.98712 Hartree
286	-	0	24.00597 Hartree
287	-	0	24.07835 Hartree
288	-	0	24.11532 Hartree
289	-	0	24.15843 Hartree
290	-	0	24.18472 Hartree
291	-	0	50.04862 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.66677
2	C	0.56554
3	C	-0.15354
4	C	-0.17361
5	C	-0.20665
6	C	-0.17755
7	C	-0.20268
8	C	-0.15038
9	H	0.23094
10	H	0.20873
11	H	0.20711
12	H	0.20793
13	H	0.20777
14	O	-0.56439
15	H	0.22825
16	H	0.21965
17	H	0.21965

Natural Atomic Orbitals

Display Range		- / 291
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999278867	-10.037491110 Hartree
2	C1 Val(2S)	1.114533056	-0.273322908 Hartree
3	C1 Ryd(3S)	0.000450172	0.807916596 Hartree
4	C1 Ryd(4S)	0.000251685	1.076166178 Hartree
5	C1 Ryd(5S)	0.000002023	23.235991536 Hartree
6	C1 Val(2p)	1.112660507	-0.113306720 Hartree
7	C1 Ryd(4p)	0.001459687	0.617792927 Hartree
8	C1 Ryd(3p)	0.000222633	0.343004186 Hartree
9	C1 Ryd(5p)	0.000057857	2.864097514 Hartree
10	C1 Val(2p)	1.223398770	-0.113234901 Hartree
11	C1 Ryd(4p)	0.002262435	0.807072398 Hartree
12	C1 Ryd(3p)	0.000227348	0.320555566 Hartree
13	C1 Ryd(5p)	0.000047807	3.055164187 Hartree
14	C1 Val(2p)	1.205653781	-0.114712528 Hartree
15	C1 Ryd(4p)	0.000131709	0.583394417 Hartree
16	C1 Ryd(3p)	0.000021177	0.265304626 Hartree
17	C1 Ryd(5p)	0.000027525	2.976881397 Hartree
18	C1 Ryd(3d)	0.001209142	1.618320534 Hartree
19	C1 Ryd(4d)	0.000083261	3.126688983 Hartree
20	C1 Ryd(3d)	0.000673690	1.517251630 Hartree
21	C1 Ryd(4d)	0.000080026	3.015838194 Hartree
22	C1 Ryd(3d)	0.001259945	1.396231497 Hartree
23	C1 Ryd(4d)	0.000071153	2.893290113 Hartree
24	C1 Ryd(3d)	0.001320681	1.749154414 Hartree
25	C1 Ryd(4d)	0.000151560	3.185551292 Hartree
26	C1 Ryd(3d)	0.001189180	1.656029565 Hartree
27	C1 Ryd(4d)	0.000044456	3.141806749 Hartree
28	C2 Cor(1S)	1.999283380	-10.140295367 Hartree
29	C2 Val(2S)	0.846854786	-0.159867706 Hartree
30	C2 Ryd(3S)	0.004055837	0.922684289 Hartree
31	C2 Ryd(4S)	0.000135089	2.475411261 Hartree
32	C2 Ryd(5S)	0.000033312	20.778017932 Hartree
33	C2 Val(2p)	0.899445073	-0.040759335 Hartree
34	C2 Ryd(4p)	0.011874568	1.341277186 Hartree
35	C2 Ryd(3p)	0.000490338	0.541796358 Hartree
36	C2 Ryd(5p)	0.000133914	2.644794170 Hartree
37	C2 Val(2p)	0.925516393	-0.030174898 Hartree
38	C2 Ryd(4p)	0.009248064	1.181025779 Hartree
39	C2 Ryd(3p)	0.000552542	0.488545183 Hartree
40	C2 Ryd(5p)	0.000156797	2.519330813 Hartree
41	C2 Val(2p)	0.730046778	-0.117989748 Hartree
42	C2 Ryd(4p)	0.000843015	0.717089683 Hartree
43	C2 Ryd(3p)	0.000418328	0.379122960 Hartree
44	C2 Ryd(5p)	0.000186092	2.514096109 Hartree
45	C2 Ryd(4d)	0.000966486	3.425497450 Hartree
46	C2 Ryd(3d)	0.000053627	3.251792105 Hartree
47	C2 Ryd(4d)	0.000825800	2.786243748 Hartree
48	C2 Ryd(3d)	0.000038744	2.469829090 Hartree
49	C2 Ryd(4d)	0.000782937	2.768446093 Hartree
50	C2 Ryd(3d)	0.000111884	2.423556307 Hartree
51	C2 Ryd(3d)	0.002029474	3.277038723 Hartree
52	C2 Ryd(4d)	0.000047995	3.324935196 Hartree
53	C2 Ryd(4d)	0.000207442	2.931370636 Hartree
54	C2 Ryd(3d)	0.000118591	2.715721473 Hartree
55	C3 Cor(1S)	1.998918287	-10.047121514 Hartree
56	C3 Val(2S)	0.909816013	-0.154454517 Hartree
57	C3 Ryd(3S)	0.001190099	1.070097316 Hartree
58	C3 Ryd(4S)	0.000108523	2.733526912 Hartree
59	C3 Ryd(5S)	0.000004272	20.017808728 Hartree
60	C3 Val(2p)	1.101288406	-0.075710338 Hartree
61	C3 Ryd(4p)	0.005485119	1.217166700 Hartree
62	C3 Ryd(3p)	0.000276331	0.601340494 Hartree
63	C3 Ryd(5p)	0.000175648	3.563535160 Hartree
64	C3 Val(2p)	1.086036315	-0.078609530 Hartree
65	C3 Ryd(4p)	0.006693423	1.306415162 Hartree
66	C3 Ryd(3p)	0.000141823	0.644881285 Hartree
67	C3 Ryd(5p)	0.000118585	3.464312568 Hartree
68	C3 Val(2p)	1.036758656	-0.120141687 Hartree
69	C3 Ryd(4p)	0.000740748	0.582569723 Hartree
70	C3 Ryd(3p)	0.000263762	0.444208978 Hartree
71	C3 Ryd(5p)	0.000028943	2.701884171 Hartree
72	C3 Ryd(3d)	0.001031444	1.904873045 Hartree
73	C3 Ryd(4d)	0.000686567	3.760145242 Hartree
74	C3 Ryd(3d)	0.000288376	1.176486522 Hartree
75	C3 Ryd(4d)	0.000245126	3.295734623 Hartree
76	C3 Ryd(3d)	0.000227805	1.128749138 Hartree
77	C3 Ryd(4d)	0.000126245	3.294694826 Hartree
78	C3 Ryd(3d)	0.000845053	2.142050191 Hartree
79	C3 Ryd(4d)	0.000776997	3.713425143 Hartree
80	C3 Ryd(3d)	0.001216521	1.572234398 Hartree
81	C3 Ryd(4d)	0.000054212	3.464137732 Hartree
82	C4 Cor(1S)	1.999076322	-10.044194999 Hartree
83	C4 Val(2S)	0.941178830	-0.174387980 Hartree
84	C4 Ryd(4S)	0.001196669	1.069261288 Hartree
85	C4 Ryd(3S)	0.000106206	0.860732303 Hartree
86	C4 Ryd(5S)	0.000014587	21.703522673 Hartree
87	C4 Val(2p)	1.161169979	-0.068069440 Hartree
88	C4 Ryd(4p)	0.006173968	1.017298369 Hartree
89	C4 Ryd(3p)	0.000289070	0.488371483 Hartree
90	C4 Ryd(5p)	0.000079296	3.471687491 Hartree
91	C4 Val(2p)	1.078670829	-0.065963652 Hartree
92	C4 Ryd(4p)	0.003151970	1.033288420 Hartree
93	C4 Ryd(3p)	0.000476067	0.611698174 Hartree
94	C4 Ryd(5p)	0.000203515	3.407169866 Hartree
95	C4 Val(2p)	0.975363850	-0.124782291 Hartree
96	C4 Ryd(4p)	0.001072864	0.507199992 Hartree
97	C4 Ryd(3p)	0.000467859	0.330563933 Hartree
98	C4 Ryd(5p)	0.000024132	2.785015641 Hartree
99	C4 Ryd(3d)	0.000824076	2.106921358 Hartree
100	C4 Ryd(4d)	0.000587184	3.567615929 Hartree
101	C4 Ryd(3d)	0.000338844	1.374357740 Hartree
102	C4 Ryd(4d)	0.000057203	2.930440327 Hartree
103	C4 Ryd(3d)	0.000251930	1.448175858 Hartree
104	C4 Ryd(4d)	0.000128821	3.011639609 Hartree
105	C4 Ryd(3d)	0.000642505	2.247968450 Hartree
106	C4 Ryd(4d)	0.000620930	3.613709490 Hartree
107	C4 Ryd(3d)	0.001348435	1.836937443 Hartree
108	C4 Ryd(4d)	0.000093022	3.283843276 Hartree
109	C5 Cor(1S)	1.999152325	-10.042291965 Hartree
110	C5 Val(2S)	0.949794542	-0.178685852 Hartree
111	C5 Ryd(3S)	0.001263820	1.339672833 Hartree
112	C5 Ryd(4S)	0.000091514	1.429289120 Hartree
113	C5 Ryd(5S)	0.000003569	20.632798359 Hartree
114	C5 Val(2p)	1.125672974	-0.068035950 Hartree
115	C5 Ryd(4p)	0.006099640	0.963986736 Hartree
116	C5 Ryd(3p)	0.000287507	0.401008853 Hartree
117	C5 Ryd(5p)	0.000123734	3.429555818 Hartree
118	C5 Val(2p)	1.110944637	-0.064619429 Hartree
119	C5 Ryd(4p)	0.005494047	0.956030267 Hartree
120	C5 Ryd(3p)	0.000326817	0.445113054 Hartree
121	C5 Ryd(5p)	0.000137809	3.395224911 Hartree
122	C5 Val(2p)	1.000932533	-0.122665697 Hartree
123	C5 Ryd(4p)	0.001126680	0.503600688 Hartree
124	C5 Ryd(3p)	0.000303980	0.310060555 Hartree
125	C5 Ryd(5p)	0.000021121	2.740480676 Hartree
126	C5 Ryd(3d)	0.000703741	2.240225344 Hartree
127	C5 Ryd(4d)	0.000859946	3.558624284 Hartree
128	C5 Ryd(3d)	0.000260003	1.406328498 Hartree
129	C5 Ryd(4d)	0.000082295	2.941907490 Hartree
130	C5 Ryd(3d)	0.000216451	1.418165170 Hartree
131	C5 Ryd(4d)	0.000111543	2.956926183 Hartree
132	C5 Ryd(3d)	0.000816936	2.101053153 Hartree
133	C5 Ryd(4d)	0.000387934	3.498863871 Hartree
134	C5 Ryd(3d)	0.001347941	1.850294385 Hartree
135	C5 Ryd(4d)	0.000089178	3.239510966 Hartree
136	C6 Cor(1S)	1.999148828	-10.045209572 Hartree
137	C6 Val(2S)	0.954335855	-0.181954495 Hartree
138	C6 Ryd(3S)	0.001282770	0.962369768 Hartree
139	C6 Ryd(4S)	0.000087707	2.064368167 Hartree
140	C6 Ryd(5S)	0.000007521	20.530806859 Hartree
141	C6 Val(2p)	1.067720496	-0.062607345 Hartree
142	C6 Ryd(4p)	0.004584877	0.790215416 Hartree
143	C6 Ryd(3p)	0.000442258	0.478181752 Hartree
144	C6 Ryd(5p)	0.000192381	3.441429288 Hartree
145	C6 Val(2p)	1.166881348	-0.067795259 Hartree
146	C6 Ryd(4p)	0.006906662	1.054979280 Hartree
147	C6 Ryd(3p)	0.000255750	0.390886024 Hartree
148	C6 Ryd(5p)	0.000054170	3.455233071 Hartree
149	C6 Val(2p)	0.969342380	-0.122137558 Hartree
150	C6 Ryd(4p)	0.001013724	0.501147200 Hartree
151	C6 Ryd(3p)	0.000289746	0.312248804 Hartree
152	C6 Ryd(5p)	0.000019190	2.732890658 Hartree
153	C6 Ryd(3d)	0.000793452	2.081839994 Hartree
154	C6 Ryd(4d)	0.000477420	3.482236876 Hartree
155	C6 Ryd(3d)	0.000187805	1.466011216 Hartree
156	C6 Ryd(4d)	0.000135045	2.986069612 Hartree
157	C6 Ryd(3d)	0.000338731	1.368450526 Hartree
158	C6 Ryd(4d)	0.000039784	2.891555898 Hartree
159	C6 Ryd(3d)	0.000835478	2.200039894 Hartree
160	C6 Ryd(4d)	0.000776355	3.529247256 Hartree
161	C6 Ryd(3d)	0.001321946	1.831265134 Hartree
162	C6 Ryd(4d)	0.000082203	3.218332529 Hartree
163	C7 Cor(1S)	1.999149246	-10.040431975 Hartree
164	C7 Val(2S)	0.951459016	-0.176833862 Hartree
165	C7 Ryd(3S)	0.001167874	1.335803142 Hartree
166	C7 Ryd(4S)	0.000090653	1.810594676 Hartree
167	C7 Ryd(5S)	0.000005011	20.242948370 Hartree
168	C7 Val(2p)	1.163105070	-0.066545322 Hartree
169	C7 Ryd(4p)	0.006472416	1.085631853 Hartree
170	C7 Ryd(3p)	0.000263188	0.321419477 Hartree
171	C7 Ryd(5p)	0.000071579	3.449727034 Hartree
172	C7 Val(2p)	1.074536143	-0.060584168 Hartree
173	C7 Ryd(4p)	0.004654783	0.851656820 Hartree
174	C7 Ryd(3p)	0.000387895	0.500068900 Hartree
175	C7 Ryd(5p)	0.000202305	3.419601847 Hartree
176	C7 Val(2p)	0.994882643	-0.120208558 Hartree
177	C7 Ryd(4p)	0.001006001	0.507165385 Hartree
178	C7 Ryd(3p)	0.000314349	0.321496779 Hartree
179	C7 Ryd(5p)	0.000025904	2.731870052 Hartree
180	C7 Ryd(3d)	0.000780205	2.151938749 Hartree
181	C7 Ryd(4d)	0.000545396	3.508172410 Hartree
182	C7 Ryd(3d)	0.000328633	1.385649213 Hartree
183	C7 Ryd(4d)	0.000046208	2.895369339 Hartree
184	C7 Ryd(3d)	0.000212903	1.477328957 Hartree
185	C7 Ryd(4d)	0.000105446	2.984890942 Hartree
186	C7 Ryd(3d)	0.000745812	2.231664515 Hartree
187	C7 Ryd(4d)	0.000728928	3.546079469 Hartree
188	C7 Ryd(3d)	0.001302895	1.862770580 Hartree
189	C7 Ryd(4d)	0.000088020	3.227901995 Hartree
190	C8 Cor(1S)	1.999063348	-10.036391640 Hartree
191	C8 Val(2S)	0.945770726	-0.167100808 Hartree
192	C8 Ryd(3S)	0.001599248	0.992914160 Hartree
193	C8 Ryd(4S)	0.000073828	1.213056095 Hartree
194	C8 Ryd(5S)	0.000016127	21.450991105 Hartree
195	C8 Val(2p)	1.124888859	-0.059183820 Hartree
196	C8 Ryd(4p)	0.005719057	0.909430600 Hartree
197	C8 Ryd(3p)	0.000347300	0.490297945 Hartree
198	C8 Ryd(5p)	0.000126890	3.488891728 Hartree
199	C8 Val(2p)	1.122189020	-0.060438985 Hartree
200	C8 Ryd(4p)	0.005909075	1.118423565 Hartree
201	C8 Ryd(3p)	0.000370726	0.490787070 Hartree
202	C8 Ryd(5p)	0.000153518	3.511623482 Hartree
203	C8 Val(2p)	0.937868423	-0.114453758 Hartree
204	C8 Ryd(4p)	0.000754379	0.523110142 Hartree
205	C8 Ryd(3p)	0.000447552	0.311706028 Hartree
206	C8 Ryd(5p)	0.000015185	2.786586807 Hartree
207	C8 Ryd(3d)	0.000769259	2.194734328 Hartree
208	C8 Ryd(4d)	0.000820334	3.660669554 Hartree
209	C8 Ryd(3d)	0.000302718	1.376610694 Hartree
210	C8 Ryd(4d)	0.000080427	3.022992001 Hartree
211	C8 Ryd(3d)	0.000317326	1.369883984 Hartree
212	C8 Ryd(4d)	0.000116715	3.006993868 Hartree
213	C8 Ryd(3d)	0.000877233	2.092408929 Hartree
214	C8 Ryd(4d)	0.000384684	3.566895741 Hartree
215	C8 Ryd(3d)	0.001338535	1.818964605 Hartree
216	C8 Ryd(4d)	0.000064212	3.329605853 Hartree
217	H9 Val(1S)	0.767195827	0.060510721 Hartree
218	H9 Ryd(2S)	0.001005136	1.297613706 Hartree
219	H9 Ryd(3S)	0.000166517	1.722233793 Hartree
220	H9 Ryd(2p)	0.000251885	2.764794127 Hartree
221	H9 Ryd(2p)	0.000258993	2.755317762 Hartree
222	H9 Ryd(2p)	0.000181770	1.932552960 Hartree
223	H10 Val(1S)	0.789936608	0.040385450 Hartree
224	H10 Ryd(2S)	0.000526098	1.080191840 Hartree
225	H10 Ryd(3S)	0.000150041	1.980960180 Hartree
226	H10 Ryd(2p)	0.000376048	2.853249819 Hartree
227	H10 Ryd(2p)	0.000082038	2.583200815 Hartree
228	H10 Ryd(2p)	0.000199438	1.909826881 Hartree
229	H11 Val(1S)	0.791635812	0.036734264 Hartree
230	H11 Ryd(2S)	0.000442763	1.024903522 Hartree
231	H11 Ryd(3S)	0.000147213	2.006593777 Hartree
232	H11 Ryd(2p)	0.000065245	2.556531639 Hartree
233	H11 Ryd(2p)	0.000400994	2.864173018 Hartree
234	H11 Ryd(2p)	0.000195346	1.904425217 Hartree
235	H12 Val(1S)	0.790722767	0.036393177 Hartree
236	H12 Ryd(2S)	0.000540771	1.080281222 Hartree
237	H12 Ryd(3S)	0.000145621	1.986143728 Hartree
238	H12 Ryd(2p)	0.000248577	2.728936460 Hartree
239	H12 Ryd(2p)	0.000208361	2.704410331 Hartree
240	H12 Ryd(2p)	0.000203299	1.906938210 Hartree
241	H13 Val(1S)	0.790816578	0.034367404 Hartree
242	H13 Ryd(2S)	0.000565322	1.185826442 Hartree
243	H13 Ryd(3S)	0.000155464	1.810720277 Hartree
244	H13 Ryd(2p)	0.000404395	2.909886171 Hartree
245	H13 Ryd(2p)	0.000078418	2.601417293 Hartree
246	H13 Ryd(2p)	0.000210511	1.913307453 Hartree
247	O14 Cor(1S)	1.999756839	-18.846390760 Hartree
248	O14 Val(2S)	1.693440738	-0.889777366 Hartree
249	O14 Ryd(4S)	0.000631170	1.805684986 Hartree
250	O14 Ryd(3S)	0.000113833	1.235723476 Hartree
251	O14 Ryd(5S)	0.000000170	49.518576399 Hartree
252	O14 Val(2p)	1.717518880	-0.288772799 Hartree
253	O14 Ryd(3p)	0.002914279	0.670545020 Hartree
254	O14 Ryd(4p)	0.000109910	1.236495453 Hartree
255	O14 Ryd(5p)	0.000039322	5.335902547 Hartree
256	O14 Val(2p)	1.758945934	-0.283190282 Hartree
257	O14 Ryd(3p)	0.002935025	0.779938266 Hartree
258	O14 Ryd(4p)	0.000055730	1.178423009 Hartree
259	O14 Ryd(5p)	0.000034086	5.269808720 Hartree
260	O14 Val(2p)	1.367782128	-0.250080189 Hartree
261	O14 Ryd(3p)	0.000904905	0.553813122 Hartree
262	O14 Ryd(4p)	0.000033209	0.956893301 Hartree
263	O14 Ryd(5p)	0.000010016	4.970364340 Hartree
264	O14 Ryd(3d)	0.006096175	2.029439148 Hartree
265	O14 Ryd(4d)	0.000021203	6.998877804 Hartree
266	O14 Ryd(3d)	0.003108236	1.572342327 Hartree
267	O14 Ryd(4d)	0.000017912	6.817203451 Hartree
268	O14 Ryd(3d)	0.002363964	1.555608169 Hartree
269	O14 Ryd(4d)	0.000007540	6.797308195 Hartree
270	O14 Ryd(3d)	0.005432029	1.842246193 Hartree
271	O14 Ryd(4d)	0.000090218	7.012744401 Hartree
272	O14 Ryd(3d)	0.002018862	1.752676173 Hartree
273	O14 Ryd(4d)	0.000008941	6.879492218 Hartree
274	H15 Val(1S)	0.769778898	0.038338427 Hartree
275	H15 Ryd(2S)	0.001394126	0.942383691 Hartree
276	H15 Ryd(3S)	0.000095353	1.831709892 Hartree
277	H15 Ryd(2p)	0.000111973	2.032592649 Hartree
278	H15 Ryd(2p)	0.000253351	2.834637594 Hartree
279	H15 Ryd(2p)	0.000114257	1.894380783 Hartree
280	H16 Val(1S)	0.778941183	0.014044532 Hartree
281	H16 Ryd(2S)	0.000852413	0.653734355 Hartree
282	H16 Ryd(3S)	0.000090508	2.161454733 Hartree
283	H16 Ryd(2p)	0.000150660	2.202454899 Hartree
284	H16 Ryd(2p)	0.000127857	2.031293441 Hartree
285	H16 Ryd(2p)	0.000183839	2.500743634 Hartree
286	H17 Val(1S)	0.778941183	0.014044532 Hartree
287	H17 Ryd(2S)	0.000852413	0.653734356 Hartree
288	H17 Ryd(3S)	0.000090508	2.161454733 Hartree
289	H17 Ryd(2p)	0.000150660	2.202454899 Hartree
290	H17 Ryd(2p)	0.000127857	2.031293441 Hartree
291	H17 Ryd(2p)	0.000183839	2.500743634 Hartree

Natural Hybrid Orbitals

Display Range		- / 291
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(28.25%)p2.53(71.61%)d0.00(0.14%)	1.040665656	-0.134985159 Hartree
2	BD(1)C2(C1) 2s(34.23%)p1.92(65.73%)d0.00(0.03%)	1.002353866	-0.134109646 Hartree
3	BD(1)C1(H15) 1s(24.61%)p3.06(75.32%)d0.00(0.07%)	1.222966178	-0.152409841 Hartree
4	BD(1)H15(C1) 15s(99.98%)p0.00(0.02%)	0.769971460	0.040070121 Hartree
5	BD(1)C1(H16) 1s(23.55%)p3.24(76.35%)d0.00(0.11%)	1.199452495	-0.157017591 Hartree
6	BD(1)H16(C1) 16s(99.98%)p0.00(0.02%)	0.779118365	0.015460590 Hartree
7	BD(1)C1(H17) 1s(23.55%)p3.24(76.35%)d0.00(0.11%)	1.199452495	-0.157017591 Hartree
8	BD(1)H17(C1) 17s(99.98%)p0.00(0.02%)	0.779118365	0.015460590 Hartree
9	BD(1)C2(C3) 2s(35.07%)p1.85(64.88%)d0.00(0.05%)	0.982093159	-0.101899385 Hartree
10	BD(1)C3(C2) 3s(30.56%)p2.27(69.38%)d0.00(0.06%)	1.064297274	-0.129172420 Hartree
11	BD(1)C2(O14) 2s(30.60%)p2.26(69.29%)d0.00(0.11%)	0.693915745	0.026068911 Hartree
12	BD(1)O14(C2) 14s(42.75%)p1.33(56.78%)d0.01(0.46%)	1.312318955	-0.500851011 Hartree
13	BD(2)C2(O14) 2s(0.00%)p1.00(99.86%)d0.00(0.14%)	0.731176926	-0.116835122 Hartree
14	BD(2)O14(C2) 14s(0.00%)p1.00(99.61%)d0.00(0.39%)	1.373355571	-0.251752343 Hartree
15	BD(1)C3(C4) 3s(34.92%)p1.86(64.99%)d0.00(0.09%)	1.015619248	-0.084430126 Hartree
16	BD(1)C4(C3) 4s(35.60%)p1.81(64.30%)d0.00(0.10%)	0.982567849	-0.067306477 Hartree
17	BD(2)C3(C4) 3s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.036987733	-0.119600936 Hartree
18	BD(2)C4(C3) 4s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.976107843	-0.125017434 Hartree
19	BD(1)C3(C8) 3s(34.42%)p1.90(65.50%)d0.00(0.08%)	1.020612225	-0.084044892 Hartree
20	BD(1)C8(C3) 8s(34.95%)p1.86(64.94%)d0.00(0.11%)	0.974802618	-0.059405614 Hartree
21	BD(1)C4(C5) 4s(35.99%)p1.78(63.91%)d0.00(0.10%)	1.002936548	-0.077697018 Hartree
22	BD(1)C5(C4) 5s(35.70%)p1.80(64.18%)d0.00(0.12%)	0.991643857	-0.072000225 Hartree
23	BD(1)C4(H13) 4s(28.28%)p2.53(71.67%)d0.00(0.05%)	1.201232716	-0.145544900 Hartree
24	BD(1)H13(C4) 13s(99.96%)p0.00(0.04%)	0.791183091	0.036643134 Hartree
25	BD(1)C5(C6) 5s(35.72%)p1.80(64.17%)d0.00(0.11%)	0.999675492	-0.076881357 Hartree
26	BD(1)C6(C5) 6s(35.76%)p1.79(64.13%)d0.00(0.11%)	0.995884454	-0.074554148 Hartree
27	BD(2)C5(C6) 5s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.001761549	-0.123454959 Hartree
28	BD(2)C6(C5) 6s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.970170987	-0.122836133 Hartree
29	BD(1)C5(H12) 5s(28.46%)p2.51(71.50%)d0.00(0.04%)	1.202506427	-0.143840131 Hartree
30	BD(1)H12(C5) 12s(99.96%)p0.00(0.04%)	0.791078413	0.038444312 Hartree
31	BD(1)C6(C7) 6s(35.72%)p1.80(64.17%)d0.00(0.11%)	0.998760854	-0.075939605 Hartree
32	BD(1)C7(C6) 7s(35.53%)p1.81(64.36%)d0.00(0.11%)	0.997356803	-0.075309786 Hartree
33	BD(1)C6(H11) 6s(28.40%)p2.52(71.56%)d0.00(0.05%)	1.201628769	-0.143385472 Hartree
34	BD(1)H11(C6) 11s(99.96%)p0.00(0.04%)	0.791997694	0.038741897 Hartree
35	BD(1)C7(C8) 7s(35.88%)p1.78(64.01%)d0.00(0.11%)	0.995241105	-0.068824776 Hartree
36	BD(1)C8(C7) 8s(36.06%)p1.77(63.83%)d0.00(0.10%)	0.998871941	-0.069947320 Hartree
37	BD(2)C7(C8) 7s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.995776849	-0.121148711 Hartree
38	BD(2)C8(C7) 8s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.938550818	-0.114506652 Hartree
39	BD(1)C7(H10) 7s(28.47%)p2.51(71.49%)d0.00(0.04%)	1.203740718	-0.141148026 Hartree
40	BD(1)H10(C7) 10s(99.96%)p0.00(0.04%)	0.790290035	0.042469961 Hartree
41	BD(1)C8(H9) 8s(28.87%)p2.46(71.08%)d0.00(0.04%)	1.225251435	-0.140240058 Hartree
42	BD(1)H9(C8) 9s(99.96%)p0.00(0.04%)	0.767553984	0.063241718 Hartree
43	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999275920	-10.037513694 Hartree
44	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999284630	-10.140144941 Hartree
45	CR(1)C3 s(100.00%)	1.998919111	-10.047303581 Hartree
46	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999078751	-10.044469240 Hartree
47	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999155033	-10.042540480 Hartree
48	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999151403	-10.045473911 Hartree
49	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999151836	-10.040688691 Hartree
50	CR(1)C8 s(100.00%)p0.00(0.00%)	1.999065801	-10.036621641 Hartree
51	CR(1)O14 s(100.00%)p0.00(0.00%)	1.999755114	-18.847714194 Hartree
52	LP(1)O14 s(57.17%)p0.75(42.73%)d0.00(0.10%)	1.978963236	-0.690467326 Hartree
53	LP(2)O14 s(0.03%)p99.99(99.69%)d8.24(0.28%)	1.893322488	-0.268734333 Hartree
54	RY*(1)C1 s(7.23%)p12.29(88.91%)d0.53(3.86%)	0.002323747	0.853712312 Hartree
55	RY*(2)C1 s(19.26%)p2.84(54.74%)d1.35(26.00%)	0.001092543	0.890961400 Hartree
56	RY*(3)C1 s(20.25%)p1.36(27.48%)d2.58(52.27%)	0.000549272	0.976287282 Hartree
57	RY*(4)C1 s(0.00%)p1.00(44.38%)d1.25(55.62%)	0.000308057	0.965472519 Hartree
58	RY*(5)C1 s(7.40%)p7.09(52.50%)d5.42(40.10%)	0.000214060	1.004437343 Hartree
59	RY*(6)C1 s(0.00%)p1.00(11.96%)d7.36(88.04%)	0.000174608	1.423780723 Hartree
60	RY*(7)C1 s(14.16%)p3.31(46.94%)d2.75(38.90%)	0.000150800	2.089339662 Hartree
61	RY*(8)C1 s(15.03%)p3.64(54.65%)d2.02(30.32%)	0.000059182	2.038731491 Hartree
62	RY*(9)C1 s(50.05%)p0.37(18.56%)d0.63(31.38%)	0.000025842	0.918856617 Hartree
63	RY*(10)C1 s(0.00%)p1.00(42.24%)d1.37(57.76%)	0.000028423	0.745834623 Hartree
64	RY*(11)C1 s(0.00%)p1.00(77.54%)d0.29(22.46%)	0.000000499	0.588288560 Hartree
65	RY*(12)C1 s(0.00%)p1.00(98.09%)d0.02(1.91%)	0.000000014	3.045888261 Hartree
66	RY*(13)C1 s(45.84%)p0.87(40.06%)d0.31(14.10%)	0.000006037	1.333369454 Hartree
67	RY*(14)C1 s(0.22%)p2.66(0.59%)d99.99(99.19%)	0.000002726	3.440544412 Hartree
68	RY*(15)C1 s(98.84%)p0.01(1.10%)d0.00(0.06%)	0.000000169	22.817431051 Hartree
69	RY*(16)C1 s(0.00%)p1.00(25.88%)d2.86(74.12%)	0.000000140	2.485942638 Hartree
70	RY*(17)C1 s(3.82%)p10.05(38.35%)d15.15(57.83%)	0.000004634	1.077440023 Hartree
71	RY*(18)C1 s(0.00%)p1.00(0.05%)d99.99(99.95%)	0.000000012	3.389202971 Hartree
72	RY*(19)C1 s(3.18%)p27.66(88.04%)d2.76(8.78%)	0.000003118	2.804341538 Hartree
73	RY*(20)C1 s(1.85%)p0.60(1.11%)d52.46(97.04%)	0.000001533	3.528358156 Hartree
74	RY*(21)C1 s(12.03%)p6.77(81.41%)d0.54(6.55%)	0.000009946	0.583789179 Hartree
75	RY*(22)C1 s(0.88%)p6.62(5.80%)d99.99(93.33%)	0.000002026	3.238369989 Hartree
76	RY*(1)C2 s(12.18%)p7.20(87.68%)d0.01(0.14%)	0.015999734	1.010981671 Hartree
77	RY*(2)C2 s(1.91%)p39.10(74.67%)d12.26(23.42%)	0.003996201	1.759109733 Hartree
78	RY*(3)C2 s(12.08%)p3.41(41.25%)d3.86(46.67%)	0.001952238	2.087150408 Hartree
79	RY*(4)C2 s(0.00%)p1.00(39.11%)d1.56(60.89%)	0.001411897	1.691992799 Hartree
80	RY*(5)C2 s(27.09%)p1.36(36.89%)d1.33(36.02%)	0.000719682	1.686864230 Hartree
81	RY*(6)C2 s(0.00%)p1.00(19.51%)d4.12(80.49%)	0.000620496	1.752030092 Hartree
82	RY*(7)C2 s(29.05%)p1.10(31.91%)d1.34(39.05%)	0.000343797	2.447299620 Hartree
83	RY*(8)C2 s(23.20%)p3.02(69.98%)d0.29(6.82%)	0.000281319	1.362272330 Hartree
84	RY*(9)C2 s(12.18%)p1.71(20.79%)d5.50(67.03%)	0.000117558	4.577727352 Hartree
85	RY*(10)C2 s(21.73%)p2.68(58.25%)d0.92(20.03%)	0.000059128	1.409983812 Hartree
86	RY*(11)C2 s(0.00%)p1.00(42.44%)d1.36(57.56%)	0.000042351	1.508617653 Hartree
87	RY*(12)C2 s(53.90%)p0.27(14.46%)d0.59(31.64%)	0.000047525	5.486749499 Hartree
88	RY*(13)C2 s(8.61%)p0.93(8.05%)d9.67(83.34%)	0.000010143	3.395870855 Hartree
89	RY*(14)C2 s(7.01%)p3.33(23.36%)d9.93(69.63%)	0.000011241	3.000331895 Hartree
90	RY*(15)C2 s(63.46%)p0.01(0.57%)d0.57(35.97%)	0.000001869	12.948422216 Hartree
91	RY*(16)C2 s(0.00%)p1.00(0.75%)d99.99(99.25%)	0.000000922	2.981113327 Hartree
92	RY*(17)C2 s(22.72%)p1.48(33.66%)d1.92(43.62%)	0.000004332	5.761140307 Hartree
93	RY*(18)C2 s(0.00%)p1.00(0.84%)d99.99(99.16%)	0.000000328	3.012175463 Hartree
94	RY*(19)C2 s(4.46%)p20.17(90.02%)d1.24(5.52%)	0.000008838	1.825252640 Hartree
95	RY*(20)C2 s(0.51%)p16.88(8.57%)d99.99(90.93%)	0.000002703	3.039069740 Hartree
96	RY*(21)C2 s(0.00%)p1.00(99.71%)d0.00(0.29%)	0.000000655	2.681797491 Hartree
97	RY*(22)C2 s(0.00%)p1.00(97.78%)d0.02(2.22%)	0.000000003	0.429502539 Hartree
98	RY*(1)C3 s(1.65%)p55.60(91.47%)d4.18(6.88%)	0.006934081	1.364350259 Hartree
99	RY*(2)C3 s(1.72%)p54.61(93.81%)d2.61(4.48%)	0.005218166	1.273443415 Hartree
100	RY*(3)C3 s(57.37%)p0.17(9.48%)d0.58(33.15%)	0.001162048	1.486289484 Hartree
101	RY*(4)C3 s(0.00%)p1.00(81.59%)d0.23(18.41%)	0.000917829	0.682582861 Hartree
102	RY*(5)C3 s(12.05%)p0.43(5.19%)d6.87(82.76%)	0.000798114	2.080600691 Hartree
103	RY*(6)C3 s(10.89%)p2.88(31.33%)d5.30(57.77%)	0.000602352	2.606605089 Hartree
104	RY*(7)C3 s(0.00%)p1.00(2.48%)d39.26(97.52%)	0.000468816	2.535275206 Hartree
105	RY*(8)C3 s(0.00%)p1.00(12.33%)d7.11(87.67%)	0.000253127	1.877548303 Hartree
106	RY*(9)C3 s(6.29%)p8.54(53.71%)d6.36(39.99%)	0.000250997	1.913741365 Hartree
107	RY*(10)C3 s(17.24%)p0.67(11.63%)d4.13(71.14%)	0.000111904	3.466475311 Hartree
108	RY*(11)C3 s(41.22%)p0.12(5.12%)d1.30(53.66%)	0.000087557	1.853667771 Hartree
109	RY*(12)C3 s(20.89%)p1.17(24.49%)d2.61(54.62%)	0.000073009	3.237480875 Hartree
110	RY*(13)C3 s(2.18%)p36.14(78.71%)d8.78(19.11%)	0.000075495	2.110877354 Hartree
111	RY*(14)C3 s(0.00%)p1.00(14.58%)d5.86(85.42%)	0.000052156	1.657915850 Hartree
112	RY*(15)C3 s(15.52%)p4.49(69.68%)d0.95(14.80%)	0.000036281	2.720462087 Hartree
113	RY*(16)C3 s(8.44%)p7.06(59.59%)d3.79(31.97%)	0.000044752	2.599566181 Hartree
114	RY*(17)C3 s(0.69%)p91.90(63.35%)d52.16(35.96%)	0.000019033	2.262745481 Hartree
115	RY*(18)C3 s(0.00%)p1.00(10.21%)d8.79(89.79%)	0.000000000	2.594487973 Hartree
116	RY*(19)C3 s(0.00%)p1.00(97.68%)d0.02(2.32%)	0.000000000	2.727840118 Hartree
117	RY*(20)C3 s(96.98%)p0.02(1.80%)d0.01(1.22%)	0.000000960	18.746020947 Hartree
118	RY*(21)C3 s(0.00%)p1.00(81.14%)d0.23(18.86%)	0.000000000	0.548136919 Hartree
119	RY*(22)C3 s(6.98%)p0.11(0.77%)d13.21(92.25%)	0.000001034	3.442678886 Hartree
120	RY*(1)C4 s(1.02%)p89.05(90.92%)d7.89(8.06%)	0.006007352	1.284422703 Hartree
121	RY*(2)C4 s(3.10%)p30.39(94.14%)d0.89(2.77%)	0.001839429	1.441435369 Hartree
122	RY*(3)C4 s(0.00%)p1.00(81.67%)d0.22(18.33%)	0.001049592	0.448855166 Hartree
123	RY*(4)C4 s(36.12%)p0.26(9.21%)d1.51(54.67%)	0.000904384	1.881189290 Hartree
124	RY*(5)C4 s(14.04%)p3.63(50.97%)d2.49(34.99%)	0.000584310	1.597827555 Hartree
125	RY*(6)C4 s(0.00%)p1.00(1.93%)d50.77(98.07%)	0.000433856	2.731087512 Hartree
126	RY*(7)C4 s(12.68%)p2.23(28.25%)d4.66(59.07%)	0.000244747	1.579672976 Hartree
127	RY*(8)C4 s(42.77%)p0.89(38.08%)d0.45(19.15%)	0.000147838	2.247966626 Hartree
128	RY*(9)C4 s(14.63%)p0.50(7.31%)d5.34(78.06%)	0.000150924	1.651346333 Hartree
129	RY*(10)C4 s(0.00%)p1.00(31.91%)d2.13(68.09%)	0.000088082	0.945322661 Hartree
130	RY*(11)C4 s(17.90%)p3.18(56.96%)d1.40(25.14%)	0.000072050	1.598458827 Hartree
131	RY*(12)C4 s(13.61%)p1.92(26.09%)d4.43(60.30%)	0.000045549	3.928594366 Hartree
132	RY*(13)C4 s(30.11%)p0.58(17.57%)d1.74(52.33%)	0.000039036	1.894369958 Hartree
133	RY*(14)C4 s(11.14%)p4.43(49.38%)d3.54(39.48%)	0.000022047	2.193498854 Hartree
134	RY*(15)C4 s(10.78%)p7.07(76.21%)d1.21(13.01%)	0.000017618	3.531367036 Hartree
135	RY*(16)C4 s(0.00%)p1.00(69.94%)d0.43(30.06%)	0.000026129	0.663592969 Hartree
136	RY*(17)C4 s(89.25%)p0.08(6.98%)d0.04(3.78%)	0.000001537	19.480313563 Hartree
137	RY*(18)C4 s(0.00%)p1.00(16.15%)d5.19(83.85%)	0.000000000	1.541676280 Hartree
138	RY*(19)C4 s(2.82%)p16.53(46.58%)d17.96(50.60%)	0.000008052	2.494689874 Hartree
139	RY*(20)C4 s(0.00%)p1.00(94.85%)d0.05(5.15%)	0.000000000	2.796461100 Hartree
140	RY*(21)C4 s(0.00%)p1.00(3.58%)d26.91(96.42%)	0.000000000	3.260632555 Hartree
141	RY*(22)C4 s(0.17%)p8.48(1.46%)d99.99(98.36%)	0.000002722	3.497274248 Hartree
142	RY*(1)C5 s(0.19%)p99.99(89.64%)d54.23(10.17%)	0.006630681	1.240039016 Hartree
143	RY*(2)C5 s(0.33%)p99.99(99.52%)d0.46(0.15%)	0.002188692	1.304654207 Hartree
144	RY*(3)C5 s(0.00%)p1.00(81.04%)d0.23(18.96%)	0.000926292	0.427250924 Hartree
145	RY*(4)C5 s(57.70%)p0.11(6.34%)d0.62(35.96%)	0.000753397	1.830297621 Hartree
146	RY*(5)C5 s(0.92%)p48.56(44.78%)d58.87(54.29%)	0.000583369	1.700362505 Hartree
147	RY*(6)C5 s(0.00%)p1.00(1.51%)d65.17(98.49%)	0.000343273	3.052930856 Hartree
148	RY*(7)C5 s(50.03%)p0.29(14.61%)d0.71(35.36%)	0.000172154	2.354436871 Hartree
149	RY*(8)C5 s(14.37%)p0.36(5.14%)d5.60(80.48%)	0.000113909	1.826155204 Hartree
150	RY*(9)C5 s(38.74%)p0.51(19.88%)d1.07(41.38%)	0.000065057	1.412730782 Hartree
151	RY*(10)C5 s(2.45%)p23.90(58.62%)d15.87(38.93%)	0.000044958	2.898052710 Hartree
152	RY*(11)C5 s(3.35%)p18.60(62.38%)d10.21(34.26%)	0.000012509	2.912978167 Hartree
153	RY*(12)C5 s(6.93%)p7.38(51.14%)d6.05(41.92%)	0.000012889	2.727813216 Hartree
154	RY*(13)C5 s(4.94%)p12.57(62.09%)d6.67(32.97%)	0.000010361	2.169959785 Hartree
155	RY*(14)C5 s(2.43%)p23.25(56.41%)d16.96(41.16%)	0.000018093	1.860510469 Hartree
156	RY*(15)C5 s(0.00%)p1.00(99.18%)d0.01(0.82%)	0.000001222	0.413038659 Hartree
157	RY*(16)C5 s(0.00%)p1.00(9.37%)d9.67(90.63%)	0.000000271	1.409171270 Hartree
158	RY*(17)C5 s(0.00%)p1.00(8.73%)d10.46(91.27%)	0.000009319	1.846947195 Hartree
159	RY*(18)C5 s(0.00%)p1.00(0.45%)d99.99(99.55%)	0.000009957	2.350103796 Hartree
160	RY*(19)C5 s(26.16%)p0.78(20.32%)d2.05(53.52%)	0.000009840	2.537273736 Hartree
161	RY*(20)C5 s(0.00%)p1.00(99.74%)d0.00(0.26%)	0.000002722	2.778815823 Hartree
162	RY*(21)C5 s(89.53%)p0.07(6.01%)d0.05(4.47%)	0.000000793	19.326258551 Hartree
163	RY*(22)C5 s(2.04%)p1.59(3.25%)d46.38(94.71%)	0.000001099	3.361358112 Hartree
164	RY*(1)C6 s(1.35%)p66.76(90.24%)d6.22(8.41%)	0.006510269	1.250079497 Hartree
165	RY*(2)C6 s(0.02%)p99.99(99.37%)d31.85(0.61%)	0.002172056	1.326855815 Hartree
166	RY*(3)C6 s(44.77%)p0.05(2.12%)d1.19(53.10%)	0.000969373	1.656467013 Hartree
167	RY*(4)C6 s(0.00%)p1.00(78.12%)d0.28(21.88%)	0.000820845	0.452404310 Hartree
168	RY*(5)C6 s(0.00%)p1.00(50.66%)d0.97(49.34%)	0.000684334	1.376735647 Hartree
169	RY*(6)C6 s(0.00%)p1.00(0.26%)d99.99(99.74%)	0.000373973	2.981371370 Hartree
170	RY*(7)C6 s(56.99%)p0.27(15.11%)d0.49(27.90%)	0.000163153	2.453438712 Hartree
171	RY*(8)C6 s(37.17%)p0.08(2.98%)d1.61(59.85%)	0.000121300	1.373237301 Hartree
172	RY*(9)C6 s(0.17%)p99.99(73.69%)d99.99(26.14%)	0.000054120	2.763536003 Hartree
173	RY*(10)C6 s(16.72%)p3.12(52.22%)d1.86(31.06%)	0.000039109	2.247065424 Hartree
174	RY*(11)C6 s(13.89%)p1.48(20.54%)d4.72(65.58%)	0.000011858	3.120951195 Hartree
175	RY*(12)C6 s(1.88%)p25.77(48.41%)d26.47(49.71%)	0.000011248	2.186817589 Hartree
176	RY*(13)C6 s(77.65%)p0.23(17.56%)d0.06(4.79%)	0.000000742	17.117135618 Hartree
177	RY*(14)C6 s(0.00%)p1.00(99.29%)d0.01(0.71%)	0.000000111	0.369695583 Hartree
178	RY*(15)C6 s(0.00%)p1.00(99.73%)d0.00(0.27%)	0.000000081	2.774730411 Hartree
179	RY*(16)C6 s(0.00%)p1.00(0.83%)d99.99(99.17%)	0.000000382	1.442346034 Hartree
180	RY*(17)C6 s(0.00%)p1.00(19.36%)d4.17(80.64%)	0.000000009	1.307037555 Hartree
181	RY*(18)C6 s(0.00%)p1.00(2.44%)d39.92(97.56%)	0.000000016	2.931487226 Hartree
182	RY*(19)C6 s(14.18%)p1.89(26.78%)d4.16(59.03%)	0.000005695	3.668789081 Hartree
183	RY*(20)C6 s(7.07%)p12.03(85.09%)d1.11(7.83%)	0.000009389	3.122141290 Hartree
184	RY*(21)C6 s(27.26%)p0.49(13.42%)d2.18(59.33%)	0.000006405	2.454902166 Hartree
185	RY*(22)C6 s(1.01%)p1.92(1.94%)d95.85(97.05%)	0.000002945	3.375065420 Hartree
186	RY*(1)C7 s(0.16%)p99.99(88.58%)d71.59(11.26%)	0.006336840	1.257190448 Hartree
187	RY*(2)C7 s(0.03%)p99.99(99.77%)d5.58(0.19%)	0.002157828	1.339625157 Hartree
188	RY*(3)C7 s(0.00%)p1.00(78.53%)d0.27(21.47%)	0.000791260	0.477294602 Hartree
189	RY*(4)C7 s(47.32%)p0.30(14.37%)d0.81(38.32%)	0.000741459	1.736738693 Hartree
190	RY*(5)C7 s(8.52%)p4.83(41.16%)d5.91(50.32%)	0.000574814	1.791226551 Hartree
191	RY*(6)C7 s(0.00%)p1.00(0.74%)d99.99(99.26%)	0.000332945	2.780838343 Hartree
192	RY*(7)C7 s(50.95%)p0.32(16.38%)d0.64(32.68%)	0.000177119	2.519250331 Hartree
193	RY*(8)C7 s(23.90%)p0.15(3.66%)d3.03(72.44%)	0.000114953	1.813437044 Hartree
194	RY*(9)C7 s(23.38%)p0.93(21.63%)d2.35(54.99%)	0.000063422	1.725903179 Hartree
195	RY*(10)C7 s(3.57%)p15.56(55.58%)d11.44(40.85%)	0.000044423	3.035353784 Hartree
196	RY*(11)C7 s(2.02%)p31.52(63.69%)d16.97(34.29%)	0.000012362	1.007732488 Hartree
197	RY*(12)C7 s(14.87%)p2.27(33.79%)d3.45(51.34%)	0.000011953	2.419250163 Hartree
198	RY*(13)C7 s(0.00%)p1.00(31.41%)d2.18(68.59%)	0.000018791	1.485416387 Hartree
199	RY*(14)C7 s(8.99%)p2.26(20.32%)d7.87(70.70%)	0.000011138	2.599478387 Hartree
200	RY*(15)C7 s(0.00%)p1.00(13.43%)d6.44(86.57%)	0.000000365	1.425020777 Hartree
201	RY*(16)C7 s(0.00%)p1.00(1.52%)d64.70(98.48%)	0.000000263	2.910228592 Hartree
202	RY*(17)C7 s(0.00%)p1.00(92.22%)d0.08(7.78%)	0.000000484	2.656783887 Hartree
203	RY*(18)C7 s(10.03%)p8.12(81.45%)d0.85(8.52%)	0.000008307	3.070858872 Hartree
204	RY*(19)C7 s(0.00%)p1.00(82.18%)d0.22(17.82%)	0.000001130	0.569128232 Hartree
205	RY*(20)C7 s(1.37%)p39.31(53.73%)d32.85(44.90%)	0.000007452	2.040713393 Hartree
206	RY*(21)C7 s(98.99%)p0.00(0.39%)d0.01(0.62%)	0.000003096	20.052608931 Hartree
207	RY*(22)C7 s(6.04%)p0.93(5.63%)d14.62(88.32%)	0.000000811	3.118188369 Hartree
208	RY*(1)C8 s(0.47%)p99.99(92.78%)d14.33(6.75%)	0.007071679	1.294582764 Hartree
209	RY*(2)C8 s(0.25%)p99.99(95.63%)d16.25(4.12%)	0.002982805	1.026408211 Hartree
210	RY*(3)C8 s(60.39%)p0.04(2.34%)d0.62(37.27%)	0.001011402	1.555511461 Hartree
211	RY*(4)C8 s(0.00%)p1.00(75.37%)d0.33(24.63%)	0.000886649	0.559131056 Hartree
212	RY*(5)C8 s(5.35%)p8.77(46.88%)d8.93(47.77%)	0.000617299	2.262172842 Hartree
213	RY*(6)C8 s(0.00%)p1.00(1.29%)d76.80(98.71%)	0.000355580	2.789100413 Hartree
214	RY*(7)C8 s(17.21%)p0.78(13.40%)d4.03(69.40%)	0.000301462	1.672118909 Hartree
215	RY*(8)C8 s(8.72%)p7.58(66.10%)d2.89(25.18%)	0.000199198	1.567788739 Hartree
216	RY*(9)C8 s(24.77%)p1.60(39.70%)d1.43(35.53%)	0.000139323	2.050433934 Hartree
217	RY*(10)C8 s(0.00%)p1.00(73.60%)d0.36(26.40%)	0.000102546	0.858329271 Hartree
218	RY*(11)C8 s(6.68%)p8.58(57.27%)d5.40(36.05%)	0.000058273	3.952239189 Hartree
219	RY*(12)C8 s(42.82%)p0.35(15.19%)d0.98(41.98%)	0.000051128	1.748663907 Hartree
220	RY*(13)C8 s(5.31%)p2.14(11.36%)d15.68(83.33%)	0.000028442	2.599641126 Hartree
221	RY*(14)C8 s(24.10%)p0.62(14.94%)d2.53(60.96%)	0.000007094	2.801970139 Hartree
222	RY*(15)C8 s(0.00%)p1.00(18.67%)d4.36(81.33%)	0.000005363	1.252566531 Hartree
223	RY*(16)C8 s(0.00%)p1.00(1.07%)d92.30(98.93%)	0.000000853	2.453817208 Hartree
224	RY*(17)C8 s(7.86%)p6.95(54.67%)d4.76(37.47%)	0.000006423	1.703259113 Hartree
225	RY*(18)C8 s(4.10%)p20.32(83.28%)d3.08(12.62%)	0.000010768	2.709500889 Hartree
226	RY*(19)C8 s(90.71%)p0.06(5.89%)d0.04(3.40%)	0.000002779	19.858814241 Hartree
227	RY*(20)C8 s(0.00%)p1.00(99.37%)d0.01(0.63%)	0.000000864	2.811996364 Hartree
228	RY*(21)C8 s(0.00%)p1.00(30.67%)d2.26(69.33%)	0.000000055	1.672995577 Hartree
229	RY*(22)C8 s(1.36%)p0.53(0.73%)d71.83(97.91%)	0.000002110	3.509688676 Hartree
230	RY*(1)H9 s(97.37%)p0.03(2.63%)	0.001033624	1.346369155 Hartree
231	RY*(2)H9 s(85.10%)p0.18(14.90%)	0.000189077	2.078042703 Hartree
232	RY*(3)H9 s(0.00%)p1.00(100.00%)	0.000181770	1.932552960 Hartree
233	RY*(4)H9 s(3.71%)p25.95(96.29%)	0.000064115	2.598235585 Hartree
234	RY*(5)H9 s(13.86%)p6.21(86.14%)	0.000037557	2.514580947 Hartree
235	RY*(1)H10 s(98.96%)p0.01(1.04%)	0.000531447	1.150509917 Hartree
236	RY*(2)H10 s(0.00%)p1.00(100.00%)	0.000199438	1.909826881 Hartree
237	RY*(3)H10 s(92.47%)p0.08(7.53%)	0.000160026	2.143650881 Hartree
238	RY*(4)H10 s(0.14%)p99.99(99.86%)	0.000051049	2.552971091 Hartree
239	RY*(5)H10 s(8.47%)p10.81(91.53%)	0.000038277	2.648386254 Hartree
240	RY*(1)H11 s(97.68%)p0.02(2.32%)	0.000452242	1.151366027 Hartree
241	RY*(2)H11 s(0.00%)p1.00(100.00%)	0.000195346	1.904425217 Hartree
242	RY*(3)H11 s(93.91%)p0.06(6.09%)	0.000155258	2.142695716 Hartree
243	RY*(4)H11 s(0.00%)p1.00(100.00%)	0.000048973	2.541793363 Hartree
244	RY*(5)H11 s(8.45%)p10.83(91.55%)	0.000037859	2.614339216 Hartree
245	RY*(1)H12 s(98.93%)p0.01(1.07%)	0.000546420	1.151752942 Hartree
246	RY*(2)H12 s(0.00%)p1.00(100.00%)	0.000203299	1.906938210 Hartree
247	RY*(3)H12 s(92.81%)p0.08(7.19%)	0.000154924	2.142636131 Hartree
248	RY*(4)H12 s(3.42%)p28.27(96.58%)	0.000045358	2.594465292 Hartree
249	RY*(5)H12 s(4.89%)p19.43(95.11%)	0.000040982	2.608866242 Hartree
250	RY*(1)H13 s(98.75%)p0.01(1.25%)	0.000572401	1.234750837 Hartree
251	RY*(2)H13 s(0.00%)p1.00(100.00%)	0.000210511	1.913307453 Hartree
252	RY*(3)H13 s(92.17%)p0.08(7.83%)	0.000165026	2.018174643 Hartree
253	RY*(4)H13 s(3.37%)p28.67(96.63%)	0.000062853	2.635650146 Hartree
254	RY*(5)H13 s(5.76%)p16.37(94.24%)	0.000036807	2.616998829 Hartree
255	RY*(1)O14 s(1.90%)p51.01(96.83%)d0.67(1.27%)	0.004677384	0.885809530 Hartree
256	RY*(2)O14 s(0.00%)p1.00(94.43%)d0.06(5.57%)	0.000776484	0.760211203 Hartree
257	RY*(3)O14 s(59.70%)p0.54(32.18%)d0.14(8.13%)	0.000583269	1.343168376 Hartree
258	RY*(4)O14 s(15.16%)p3.97(60.15%)d1.63(24.69%)	0.000224487	1.259297936 Hartree
259	RY*(5)O14 s(13.63%)p1.80(24.48%)d4.54(61.89%)	0.000130609	2.170215104 Hartree
260	RY*(6)O14 s(0.00%)p1.00(17.33%)d4.77(82.67%)	0.000092825	1.492690079 Hartree
261	RY*(7)O14 s(10.46%)p2.70(28.25%)d5.86(61.29%)	0.000089395	2.165974608 Hartree
262	RY*(8)O14 s(16.67%)p4.74(78.94%)d0.26(4.40%)	0.000035568	1.563613439 Hartree
263	RY*(9)O14 s(2.17%)p12.12(26.36%)d32.87(71.47%)	0.000039023	2.317496350 Hartree
264	RY*(10)O14 s(11.16%)p5.71(63.68%)d2.25(25.16%)	0.000015159	1.997757401 Hartree
265	RY*(11)O14 s(0.00%)p1.00(64.79%)d0.54(35.21%)	0.000002292	1.180220858 Hartree
266	RY*(12)O14 s(0.00%)p1.00(99.34%)d0.01(0.66%)	0.000000002	4.974809279 Hartree
267	RY*(13)O14 s(65.40%)p0.19(12.20%)d0.34(22.40%)	0.000004787	1.566773688 Hartree
268	RY*(14)O14 s(0.07%)p36.45(2.43%)d99.99(97.50%)	0.000000542	6.693941658 Hartree
269	RY*(15)O14 s(0.00%)p1.00(20.02%)d3.99(79.98%)	0.000000105	1.620297332 Hartree
270	RY*(16)O14 s(0.00%)p1.00(3.17%)d30.56(96.83%)	0.000000096	6.491307443 Hartree
271	RY*(17)O14 s(99.94%)p0.00(0.02%)d0.00(0.04%)	0.000000024	49.503136689 Hartree
272	RY*(18)O14 s(0.00%)p1.00(1.30%)d75.98(98.70%)	0.000000533	6.705668864 Hartree
273	RY*(19)O14 s(1.49%)p59.31(88.44%)d6.75(10.07%)	0.000001014	4.572631329 Hartree
274	RY*(20)O14 s(0.00%)p1.00(1.69%)d58.00(98.30%)	0.000000246	6.399842178 Hartree
275	RY*(21)O14 s(2.28%)p36.41(83.05%)d6.43(14.66%)	0.000001793	4.444484155 Hartree
276	RY*(22)O14 s(0.02%)p99.99(2.10%)d99.99(97.89%)	0.000000252	6.662067028 Hartree
277	RY*(1)H15 s(98.07%)p0.02(1.93%)	0.001421006	0.979906500 Hartree
278	RY*(2)H15 s(59.88%)p0.67(40.12%)	0.000122111	2.111939016 Hartree
279	RY*(3)H15 s(0.00%)p1.00(100.00%)	0.000114257	1.894380783 Hartree
280	RY*(4)H15 s(18.88%)p4.30(81.12%)	0.000090364	2.220008770 Hartree
281	RY*(5)H15 s(23.20%)p3.31(76.80%)	0.000028758	2.327737847 Hartree
282	RY*(1)H16 s(96.72%)p0.03(3.28%)	0.000880018	0.750089487 Hartree
283	RY*(2)H16 s(31.82%)p2.14(68.18%)	0.000124978	1.973037378 Hartree
284	RY*(3)H16 s(9.06%)p10.04(90.94%)	0.000126016	2.035567499 Hartree
285	RY*(4)H16 s(56.76%)p0.76(43.24%)	0.000068028	2.200387505 Hartree
286	RY*(5)H16 s(5.67%)p16.64(94.33%)	0.000029055	2.589183135 Hartree
287	RY*(1)H17 s(96.72%)p0.03(3.28%)	0.000880018	0.750089487 Hartree
288	RY*(2)H17 s(31.82%)p2.14(68.18%)	0.000124978	1.973037378 Hartree
289	RY*(3)H17 s(9.06%)p10.04(90.94%)	0.000126016	2.035567499 Hartree
290	RY*(4)H17 s(56.76%)p0.76(43.24%)	0.000068028	2.200387506 Hartree
291	RY*(5)H17 s(5.67%)p16.64(94.33%)	0.000029055	2.589183134 Hartree

Natural Bond Orbitals

Display Range		- / 291
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	281, 282	1.989419068	-0.644814107 Hartree
2	BD(1)C1-H15	283, 284	1.988857559	-0.513531050 Hartree
3	BD(1)C1-H16	285, 286	1.972711899	-0.519121321 Hartree
4	BD(1)C1-H17	287, 288	1.972711899	-0.519121321 Hartree
5	BD(1)C2-C3	289, 290	1.977657154	-0.656754229 Hartree
6	BD(1)C2-O14	291, 292	1.994963143	-1.080531700 Hartree
7	BD(2)C2-O14	293, 294	1.972581868	-0.380061891 Hartree
8	BD(1)C3-C4	295, 296	1.975077670	-0.707975223 Hartree
9	BD(2)C3-C4	297, 298	1.643814215	-0.263479506 Hartree
10	BD(1)C3-C8	299, 300	1.972740474	-0.698356160 Hartree
11	BD(1)C4-C5	301, 302	1.978690327	-0.712631181 Hartree
12	BD(1)C4-H13	303, 304	1.978089761	-0.532212671 Hartree
13	BD(1)C5-C6	305, 306	1.979266819	-0.711965626 Hartree
14	BD(2)C5-C6	307, 308	1.650999057	-0.264017953 Hartree
15	BD(1)C5-H12	309, 310	1.979436893	-0.527552790 Hartree
16	BD(1)C6-C7	311, 312	1.979400442	-0.708945053 Hartree
17	BD(1)C6-H11	313, 314	1.979768300	-0.528723039 Hartree
18	BD(1)C7-C8	315, 316	1.979127865	-0.711187593 Hartree
19	BD(2)C7-C8	317, 318	1.650304809	-0.260547567 Hartree
20	BD(1)C7-H10	319, 320	1.979515009	-0.524627824 Hartree
21	BD(1)C8-H9	321, 322	1.977429376	-0.516381872 Hartree
22	CR(1)C1	323	1.999275920	-10.037513694 Hartree
23	CR(1)C2	324	1.999284630	-10.140144941 Hartree
24	CR(1)C3	325	1.998919111	-10.047303581 Hartree
25	CR(1)C4	326	1.999078751	-10.044469240 Hartree
26	CR(1)C5	327	1.999155033	-10.042540480 Hartree
27	CR(1)C6	328	1.999151403	-10.045473911 Hartree
28	CR(1)C7	329	1.999151836	-10.040688691 Hartree
29	CR(1)C8	330	1.999065801	-10.036621641 Hartree
30	CR(1)O14	331	1.999755114	-18.847714194 Hartree
31	LP(1)O14	332	1.978963236	-0.690467326 Hartree
32	LP(2)O14	333	1.893322488	-0.268734333 Hartree
33	RY*(1)C1	334	0.002323747	0.853712312 Hartree
34	RY*(2)C1	335	0.001092543	0.890961400 Hartree
35	RY*(3)C1	336	0.000549272	0.976287282 Hartree
36	RY*(4)C1	337	0.000308057	0.965472519 Hartree
37	RY*(5)C1	338	0.000214060	1.004437343 Hartree
38	RY*(6)C1	339	0.000174608	1.423780723 Hartree
39	RY*(7)C1	340	0.000150800	2.089339662 Hartree
40	RY*(8)C1	341	0.000059182	2.038731491 Hartree
41	RY*(9)C1	342	0.000025842	0.918856617 Hartree
42	RY*(10)C1	343	0.000028423	0.745834623 Hartree
43	RY*(11)C1	344	0.000000499	0.588288560 Hartree
44	RY*(12)C1	345	0.000000014	3.045888261 Hartree
45	RY*(13)C1	346	0.000006037	1.333369454 Hartree
46	RY*(14)C1	347	0.000002726	3.440544412 Hartree
47	RY*(15)C1	348	0.000000169	22.817431051 Hartree
48	RY*(16)C1	349	0.000000140	2.485942638 Hartree
49	RY*(17)C1	350	0.000004634	1.077440023 Hartree
50	RY*(18)C1	351	0.000000012	3.389202971 Hartree
51	RY*(19)C1	352	0.000003118	2.804341538 Hartree
52	RY*(20)C1	353	0.000001533	3.528358156 Hartree
53	RY*(21)C1	354	0.000009946	0.583789179 Hartree
54	RY*(22)C1	355	0.000002026	3.238369989 Hartree
55	RY*(1)C2	356	0.015999734	1.010981671 Hartree
56	RY*(2)C2	357	0.003996201	1.759109733 Hartree
57	RY*(3)C2	358	0.001952238	2.087150408 Hartree
58	RY*(4)C2	359	0.001411897	1.691992799 Hartree
59	RY*(5)C2	360	0.000719682	1.686864230 Hartree
60	RY*(6)C2	361	0.000620496	1.752030092 Hartree
61	RY*(7)C2	362	0.000343797	2.447299620 Hartree
62	RY*(8)C2	363	0.000281319	1.362272330 Hartree
63	RY*(9)C2	364	0.000117558	4.577727352 Hartree
64	RY*(10)C2	365	0.000059128	1.409983812 Hartree
65	RY*(11)C2	366	0.000042351	1.508617653 Hartree
66	RY*(12)C2	367	0.000047525	5.486749499 Hartree
67	RY*(13)C2	368	0.000010143	3.395870855 Hartree
68	RY*(14)C2	369	0.000011241	3.000331895 Hartree
69	RY*(15)C2	370	0.000001869	12.948422216 Hartree
70	RY*(16)C2	371	0.000000922	2.981113327 Hartree
71	RY*(17)C2	372	0.000004332	5.761140307 Hartree
72	RY*(18)C2	373	0.000000328	3.012175463 Hartree
73	RY*(19)C2	374	0.000008838	1.825252640 Hartree
74	RY*(20)C2	375	0.000002703	3.039069740 Hartree
75	RY*(21)C2	376	0.000000655	2.681797491 Hartree
76	RY*(22)C2	377	0.000000003	0.429502539 Hartree
77	RY*(1)C3	378	0.006934081	1.364350259 Hartree
78	RY*(2)C3	379	0.005218166	1.273443415 Hartree
79	RY*(3)C3	380	0.001162048	1.486289484 Hartree
80	RY*(4)C3	381	0.000917829	0.682582861 Hartree
81	RY*(5)C3	382	0.000798114	2.080600691 Hartree
82	RY*(6)C3	383	0.000602352	2.606605089 Hartree
83	RY*(7)C3	384	0.000468816	2.535275206 Hartree
84	RY*(8)C3	385	0.000253127	1.877548303 Hartree
85	RY*(9)C3	386	0.000250997	1.913741365 Hartree
86	RY*(10)C3	387	0.000111904	3.466475311 Hartree
87	RY*(11)C3	388	0.000087557	1.853667771 Hartree
88	RY*(12)C3	389	0.000073009	3.237480875 Hartree
89	RY*(13)C3	390	0.000075495	2.110877354 Hartree
90	RY*(14)C3	391	0.000052156	1.657915850 Hartree
91	RY*(15)C3	392	0.000036281	2.720462087 Hartree
92	RY*(16)C3	393	0.000044752	2.599566181 Hartree
93	RY*(17)C3	394	0.000019033	2.262745481 Hartree
94	RY*(18)C3	395	0.000000000	2.594487973 Hartree
95	RY*(19)C3	396	0.000000000	2.727840118 Hartree
96	RY*(20)C3	397	0.000000960	18.746020947 Hartree
97	RY*(21)C3	398	0.000000000	0.548136919 Hartree
98	RY*(22)C3	399	0.000001034	3.442678886 Hartree
99	RY*(1)C4	400	0.006007352	1.284422703 Hartree
100	RY*(2)C4	401	0.001839429	1.441435369 Hartree
101	RY*(3)C4	402	0.001049592	0.448855166 Hartree
102	RY*(4)C4	403	0.000904384	1.881189290 Hartree
103	RY*(5)C4	404	0.000584310	1.597827555 Hartree
104	RY*(6)C4	405	0.000433856	2.731087512 Hartree
105	RY*(7)C4	406	0.000244747	1.579672976 Hartree
106	RY*(8)C4	407	0.000147838	2.247966626 Hartree
107	RY*(9)C4	408	0.000150924	1.651346333 Hartree
108	RY*(10)C4	409	0.000088082	0.945322661 Hartree
109	RY*(11)C4	410	0.000072050	1.598458827 Hartree
110	RY*(12)C4	411	0.000045549	3.928594366 Hartree
111	RY*(13)C4	412	0.000039036	1.894369958 Hartree
112	RY*(14)C4	413	0.000022047	2.193498854 Hartree
113	RY*(15)C4	414	0.000017618	3.531367036 Hartree
114	RY*(16)C4	415	0.000026129	0.663592969 Hartree
115	RY*(17)C4	416	0.000001537	19.480313563 Hartree
116	RY*(18)C4	417	0.000000000	1.541676280 Hartree
117	RY*(19)C4	418	0.000008052	2.494689874 Hartree
118	RY*(20)C4	419	0.000000000	2.796461100 Hartree
119	RY*(21)C4	420	0.000000000	3.260632555 Hartree
120	RY*(22)C4	421	0.000002722	3.497274248 Hartree
121	RY*(1)C5	422	0.006630681	1.240039016 Hartree
122	RY*(2)C5	423	0.002188692	1.304654207 Hartree
123	RY*(3)C5	424	0.000926292	0.427250924 Hartree
124	RY*(4)C5	425	0.000753397	1.830297621 Hartree
125	RY*(5)C5	426	0.000583369	1.700362505 Hartree
126	RY*(6)C5	427	0.000343273	3.052930856 Hartree
127	RY*(7)C5	428	0.000172154	2.354436871 Hartree
128	RY*(8)C5	429	0.000113909	1.826155204 Hartree
129	RY*(9)C5	430	0.000065057	1.412730782 Hartree
130	RY*(10)C5	431	0.000044958	2.898052710 Hartree
131	RY*(11)C5	432	0.000012509	2.912978167 Hartree
132	RY*(12)C5	433	0.000012889	2.727813216 Hartree
133	RY*(13)C5	434	0.000010361	2.169959785 Hartree
134	RY*(14)C5	435	0.000018093	1.860510469 Hartree
135	RY*(15)C5	436	0.000001222	0.413038659 Hartree
136	RY*(16)C5	437	0.000000271	1.409171270 Hartree
137	RY*(17)C5	438	0.000009319	1.846947195 Hartree
138	RY*(18)C5	439	0.000009957	2.350103796 Hartree
139	RY*(19)C5	440	0.000009840	2.537273736 Hartree
140	RY*(20)C5	441	0.000002722	2.778815823 Hartree
141	RY*(21)C5	442	0.000000793	19.326258551 Hartree
142	RY*(22)C5	443	0.000001099	3.361358112 Hartree
143	RY*(1)C6	444	0.006510269	1.250079497 Hartree
144	RY*(2)C6	445	0.002172056	1.326855815 Hartree
145	RY*(3)C6	446	0.000969373	1.656467013 Hartree
146	RY*(4)C6	447	0.000820845	0.452404310 Hartree
147	RY*(5)C6	448	0.000684334	1.376735647 Hartree
148	RY*(6)C6	449	0.000373973	2.981371370 Hartree
149	RY*(7)C6	450	0.000163153	2.453438712 Hartree
150	RY*(8)C6	451	0.000121300	1.373237301 Hartree
151	RY*(9)C6	452	0.000054120	2.763536003 Hartree
152	RY*(10)C6	453	0.000039109	2.247065424 Hartree
153	RY*(11)C6	454	0.000011858	3.120951195 Hartree
154	RY*(12)C6	455	0.000011248	2.186817589 Hartree
155	RY*(13)C6	456	0.000000742	17.117135618 Hartree
156	RY*(14)C6	457	0.000000111	0.369695583 Hartree
157	RY*(15)C6	458	0.000000081	2.774730411 Hartree
158	RY*(16)C6	459	0.000000382	1.442346034 Hartree
159	RY*(17)C6	460	0.000000009	1.307037555 Hartree
160	RY*(18)C6	461	0.000000016	2.931487226 Hartree
161	RY*(19)C6	462	0.000005695	3.668789081 Hartree
162	RY*(20)C6	463	0.000009389	3.122141290 Hartree
163	RY*(21)C6	464	0.000006405	2.454902166 Hartree
164	RY*(22)C6	465	0.000002945	3.375065420 Hartree
165	RY*(1)C7	466	0.006336840	1.257190448 Hartree
166	RY*(2)C7	467	0.002157828	1.339625157 Hartree
167	RY*(3)C7	468	0.000791260	0.477294602 Hartree
168	RY*(4)C7	469	0.000741459	1.736738693 Hartree
169	RY*(5)C7	470	0.000574814	1.791226551 Hartree
170	RY*(6)C7	471	0.000332945	2.780838343 Hartree
171	RY*(7)C7	472	0.000177119	2.519250331 Hartree
172	RY*(8)C7	473	0.000114953	1.813437044 Hartree
173	RY*(9)C7	474	0.000063422	1.725903179 Hartree
174	RY*(10)C7	475	0.000044423	3.035353784 Hartree
175	RY*(11)C7	476	0.000012362	1.007732488 Hartree
176	RY*(12)C7	477	0.000011953	2.419250163 Hartree
177	RY*(13)C7	478	0.000018791	1.485416387 Hartree
178	RY*(14)C7	479	0.000011138	2.599478387 Hartree
179	RY*(15)C7	480	0.000000365	1.425020777 Hartree
180	RY*(16)C7	481	0.000000263	2.910228592 Hartree
181	RY*(17)C7	482	0.000000484	2.656783887 Hartree
182	RY*(18)C7	483	0.000008307	3.070858872 Hartree
183	RY*(19)C7	484	0.000001130	0.569128232 Hartree
184	RY*(20)C7	485	0.000007452	2.040713393 Hartree
185	RY*(21)C7	486	0.000003096	20.052608931 Hartree
186	RY*(22)C7	487	0.000000811	3.118188369 Hartree
187	RY*(1)C8	488	0.007071679	1.294582764 Hartree
188	RY*(2)C8	489	0.002982805	1.026408211 Hartree
189	RY*(3)C8	490	0.001011402	1.555511461 Hartree
190	RY*(4)C8	491	0.000886649	0.559131056 Hartree
191	RY*(5)C8	492	0.000617299	2.262172842 Hartree
192	RY*(6)C8	493	0.000355580	2.789100413 Hartree
193	RY*(7)C8	494	0.000301462	1.672118909 Hartree
194	RY*(8)C8	495	0.000199198	1.567788739 Hartree
195	RY*(9)C8	496	0.000139323	2.050433934 Hartree
196	RY*(10)C8	497	0.000102546	0.858329271 Hartree
197	RY*(11)C8	498	0.000058273	3.952239189 Hartree
198	RY*(12)C8	499	0.000051128	1.748663907 Hartree
199	RY*(13)C8	500	0.000028442	2.599641126 Hartree
200	RY*(14)C8	501	0.000007094	2.801970139 Hartree
201	RY*(15)C8	502	0.000005363	1.252566531 Hartree
202	RY*(16)C8	503	0.000000853	2.453817208 Hartree
203	RY*(17)C8	504	0.000006423	1.703259113 Hartree
204	RY*(18)C8	505	0.000010768	2.709500889 Hartree
205	RY*(19)C8	506	0.000002779	19.858814241 Hartree
206	RY*(20)C8	507	0.000000864	2.811996364 Hartree
207	RY*(21)C8	508	0.000000055	1.672995577 Hartree
208	RY*(22)C8	509	0.000002110	3.509688676 Hartree
209	RY*(1)H9	510	0.001033624	1.346369155 Hartree
210	RY*(2)H9	511	0.000189077	2.078042703 Hartree
211	RY*(3)H9	512	0.000181770	1.932552960 Hartree
212	RY*(4)H9	513	0.000064115	2.598235585 Hartree
213	RY*(5)H9	514	0.000037557	2.514580947 Hartree
214	RY*(1)H10	515	0.000531447	1.150509917 Hartree
215	RY*(2)H10	516	0.000199438	1.909826881 Hartree
216	RY*(3)H10	517	0.000160026	2.143650881 Hartree
217	RY*(4)H10	518	0.000051049	2.552971091 Hartree
218	RY*(5)H10	519	0.000038277	2.648386254 Hartree
219	RY*(1)H11	520	0.000452242	1.151366027 Hartree
220	RY*(2)H11	521	0.000195346	1.904425217 Hartree
221	RY*(3)H11	522	0.000155258	2.142695716 Hartree
222	RY*(4)H11	523	0.000048973	2.541793363 Hartree
223	RY*(5)H11	524	0.000037859	2.614339216 Hartree
224	RY*(1)H12	525	0.000546420	1.151752942 Hartree
225	RY*(2)H12	526	0.000203299	1.906938210 Hartree
226	RY*(3)H12	527	0.000154924	2.142636131 Hartree
227	RY*(4)H12	528	0.000045358	2.594465292 Hartree
228	RY*(5)H12	529	0.000040982	2.608866242 Hartree
229	RY*(1)H13	530	0.000572401	1.234750837 Hartree
230	RY*(2)H13	531	0.000210511	1.913307453 Hartree
231	RY*(3)H13	532	0.000165026	2.018174643 Hartree
232	RY*(4)H13	533	0.000062853	2.635650146 Hartree
233	RY*(5)H13	534	0.000036807	2.616998829 Hartree
234	RY*(1)O14	535	0.004677384	0.885809530 Hartree
235	RY*(2)O14	536	0.000776484	0.760211203 Hartree
236	RY*(3)O14	537	0.000583269	1.343168376 Hartree
237	RY*(4)O14	538	0.000224487	1.259297936 Hartree
238	RY*(5)O14	539	0.000130609	2.170215104 Hartree
239	RY*(6)O14	540	0.000092825	1.492690079 Hartree
240	RY*(7)O14	541	0.000089395	2.165974608 Hartree
241	RY*(8)O14	542	0.000035568	1.563613439 Hartree
242	RY*(9)O14	543	0.000039023	2.317496350 Hartree
243	RY*(10)O14	544	0.000015159	1.997757401 Hartree
244	RY*(11)O14	545	0.000002292	1.180220858 Hartree
245	RY*(12)O14	546	0.000000002	4.974809279 Hartree
246	RY*(13)O14	547	0.000004787	1.566773688 Hartree
247	RY*(14)O14	548	0.000000542	6.693941658 Hartree
248	RY*(15)O14	549	0.000000105	1.620297332 Hartree
249	RY*(16)O14	550	0.000000096	6.491307443 Hartree
250	RY*(17)O14	551	0.000000024	49.503136689 Hartree
251	RY*(18)O14	552	0.000000533	6.705668864 Hartree
252	RY*(19)O14	553	0.000001014	4.572631329 Hartree
253	RY*(20)O14	554	0.000000246	6.399842178 Hartree
254	RY*(21)O14	555	0.000001793	4.444484155 Hartree
255	RY*(22)O14	556	0.000000252	6.662067028 Hartree
256	RY*(1)H15	557	0.001421006	0.979906500 Hartree
257	RY*(2)H15	558	0.000122111	2.111939016 Hartree
258	RY*(3)H15	559	0.000114257	1.894380783 Hartree
259	RY*(4)H15	560	0.000090364	2.220008770 Hartree
260	RY*(5)H15	561	0.000028758	2.327737847 Hartree
261	RY*(1)H16	562	0.000880018	0.750089487 Hartree
262	RY*(2)H16	563	0.000124978	1.973037378 Hartree
263	RY*(3)H16	564	0.000126016	2.035567499 Hartree
264	RY*(4)H16	565	0.000068028	2.200387505 Hartree
265	RY*(5)H16	566	0.000029055	2.589183135 Hartree
266	RY*(1)H17	567	0.000880018	0.750089487 Hartree
267	RY*(2)H17	568	0.000124978	1.973037378 Hartree
268	RY*(3)H17	569	0.000126016	2.035567499 Hartree
269	RY*(4)H17	570	0.000068028	2.200387506 Hartree
270	RY*(5)H17	571	0.000029055	2.589183134 Hartree
271	BD*(1)C1-C2		0.053600453	0.375719303 Hartree
272	BD*(1)C1-H15		0.004080079	0.401191330 Hartree
273	BD*(1)C1-H16		0.005858961	0.377564321 Hartree
274	BD*(1)C1-H17		0.005858961	0.377564321 Hartree
275	BD*(1)C2-C3		0.068733278	0.425682424 Hartree
276	BD*(1)C2-O14		0.011271557	0.605749601 Hartree
277	BD*(2)C2-O14		0.131950630	0.011474425 Hartree
278	BD*(1)C3-C4		0.023109427	0.556238620 Hartree
279	BD*(2)C3-C4		0.369281362	0.018861136 Hartree
280	BD*(1)C3-C8		0.022674369	0.554905654 Hartree
281	BD*(1)C4-C5		0.015890077	0.562933938 Hartree
282	BD*(1)C4-H13		0.014326046	0.423310904 Hartree
283	BD*(1)C5-C6		0.016293125	0.560530121 Hartree
284	BD*(2)C5-C6		0.320933479	0.017726861 Hartree
285	BD*(1)C5-H12		0.014147947	0.422156972 Hartree
286	BD*(1)C6-C7		0.016717214	0.557695663 Hartree
287	BD*(1)C6-H11		0.013858164	0.424079464 Hartree
288	BD*(1)C7-C8		0.014985180	0.572415497 Hartree
289	BD*(2)C7-C8		0.284022857	0.024892205 Hartree
290	BD*(1)C7-H10		0.014515743	0.425949759 Hartree
291	BD*(1)C8-H9		0.015376042	0.439383532 Hartree

Quote

SATCHEL PAIGE'S GUIDE TO LONGEVITY 1. AVOID FRIED MEATS, WHICH ANGRY UP THE BLOOD. 2. IF YOUR STOMACH DISPUTES YOU, LIE DOWN AND PACIFY IT WITH COOL THOUGHTS. 3. KEEP THE JUICES FLOWING BY JANGLING AROUND GENTLY AS YOU MOVE. 4. GO VERY LIGHT ON THE VICES, SUCH AS CARRYING ON IN SOCIETY. THE SOCIAL RUMBLE AIN'T RESTFUL. 5. AVOID RUNNING AT ALL TIMES. 6. DON'T LOOK BACK. SOMETHING MAY BE GAINING ON YOU.