WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₁₃H₁₈O₂
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-656.704410555 Hartree
Dipole Moment	1.5678 Debye
Server	batch (114170)
CPU time	542.8 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	1.3572300	0.04527231969
b	0.2543512	0.00848424279
c	0.2422623	0.00808100049

Partial Charges

Atom	Symbol	Charge
1	C	-0.237427
2	C	-0.436592
3	H	0.150585
4	H	0.172691
5	H	0.151907
6	C	0.155011
7	C	-0.186261
8	C	-0.181258
9	C	0.178364
10	C	-0.187814
11	C	-0.179815
12	H	0.152009
13	H	0.126432
14	C	-0.344730
15	C	-0.064549
16	C	-0.440797
17	H	0.142414
18	H	0.138956
19	H	0.139721
20	C	-0.446012
21	H	0.140155
22	H	0.134907
23	H	0.155866
24	H	0.126749
25	H	0.140046
26	H	0.135378
27	H	0.123658
28	H	0.125960
29	C	0.589492
30	O	-0.569862
31	H	0.407074
32	O	-0.469194
33	H	0.156937

Molecular Orbitals

Display Range		- / 261
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.19670 Hartree
2	-	2	-19.13902 Hartree
3	-	2	-10.31919 Hartree
4	-	2	-10.20999 Hartree
5	-	2	-10.19857 Hartree
6	-	2	-10.19291 Hartree
7	-	2	-10.18994 Hartree
8	-	2	-10.18907 Hartree
9	-	2	-10.18657 Hartree
10	-	2	-10.18609 Hartree
11	-	2	-10.18554 Hartree
12	-	2	-10.18416 Hartree
13	-	2	-10.18105 Hartree
14	-	2	-10.17292 Hartree
15	-	2	-10.16906 Hartree
16	-	2	-1.10456 Hartree
17	-	2	-1.01365 Hartree
18	-	2	-0.86017 Hartree
19	-	2	-0.81602 Hartree
20	-	2	-0.79179 Hartree
21	-	2	-0.74211 Hartree
22	-	2	-0.73905 Hartree
23	-	2	-0.68026 Hartree
24	-	2	-0.67859 Hartree
25	-	2	-0.66465 Hartree
26	-	2	-0.60920 Hartree
27	-	2	-0.59715 Hartree
28	-	2	-0.56697 Hartree
29	-	2	-0.55586 Hartree
30	-	2	-0.50590 Hartree
31	-	2	-0.49613 Hartree
32	-	2	-0.47780 Hartree
33	-	2	-0.46972 Hartree
34	-	2	-0.45301 Hartree
35	-	2	-0.44304 Hartree
36	-	2	-0.43781 Hartree
37	-	2	-0.43359 Hartree
38	-	2	-0.42422 Hartree
39	-	2	-0.41609 Hartree
40	-	2	-0.40827 Hartree
41	-	2	-0.40299 Hartree
42	-	2	-0.38374 Hartree
43	-	2	-0.38099 Hartree
44	-	2	-0.37514 Hartree
45	-	2	-0.36374 Hartree
46	-	2	-0.36063 Hartree
47	-	2	-0.35546 Hartree
48	-	2	-0.34080 Hartree
49	-	2	-0.33580 Hartree
50	-	2	-0.32569 Hartree
51	-	2	-0.32187 Hartree
52	-	2	-0.31864 Hartree
53	-	2	-0.31721 Hartree
54	-	2	-0.27464 Hartree
55	-	2	-0.24809 Hartree
56	-	2	-0.23402 Hartree
57	-	0	-0.00886 Hartree
58	-	0	-0.00217 Hartree
59	-	0	0.02140 Hartree
60	-	0	0.07722 Hartree
61	-	0	0.08792 Hartree
62	-	0	0.10084 Hartree
63	-	0	0.11351 Hartree
64	-	0	0.12082 Hartree
65	-	0	0.13146 Hartree
66	-	0	0.13994 Hartree
67	-	0	0.15212 Hartree
68	-	0	0.15598 Hartree
69	-	0	0.15766 Hartree
70	-	0	0.16229 Hartree
71	-	0	0.17063 Hartree
72	-	0	0.17493 Hartree
73	-	0	0.17901 Hartree
74	-	0	0.18716 Hartree
75	-	0	0.19272 Hartree
76	-	0	0.19911 Hartree
77	-	0	0.20802 Hartree
78	-	0	0.21184 Hartree
79	-	0	0.21772 Hartree
80	-	0	0.23814 Hartree
81	-	0	0.24132 Hartree
82	-	0	0.24605 Hartree
83	-	0	0.25528 Hartree
84	-	0	0.26952 Hartree
85	-	0	0.28181 Hartree
86	-	0	0.31257 Hartree
87	-	0	0.32737 Hartree
88	-	0	0.34569 Hartree
89	-	0	0.35632 Hartree
90	-	0	0.36256 Hartree
91	-	0	0.37463 Hartree
92	-	0	0.47506 Hartree
93	-	0	0.49484 Hartree
94	-	0	0.50137 Hartree
95	-	0	0.51182 Hartree
96	-	0	0.51717 Hartree
97	-	0	0.51968 Hartree
98	-	0	0.52909 Hartree
99	-	0	0.54023 Hartree
100	-	0	0.54725 Hartree
101	-	0	0.54898 Hartree
102	-	0	0.57034 Hartree
103	-	0	0.57851 Hartree
104	-	0	0.58857 Hartree
105	-	0	0.59628 Hartree
106	-	0	0.60345 Hartree
107	-	0	0.61474 Hartree
108	-	0	0.62477 Hartree
109	-	0	0.62771 Hartree
110	-	0	0.64341 Hartree
111	-	0	0.65351 Hartree
112	-	0	0.66062 Hartree
113	-	0	0.66713 Hartree
114	-	0	0.69580 Hartree
115	-	0	0.70712 Hartree
116	-	0	0.71298 Hartree
117	-	0	0.72313 Hartree
118	-	0	0.72792 Hartree
119	-	0	0.74159 Hartree
120	-	0	0.75502 Hartree
121	-	0	0.76749 Hartree
122	-	0	0.78747 Hartree
123	-	0	0.80160 Hartree
124	-	0	0.80699 Hartree
125	-	0	0.81687 Hartree
126	-	0	0.82560 Hartree
127	-	0	0.83060 Hartree
128	-	0	0.83869 Hartree
129	-	0	0.84952 Hartree
130	-	0	0.86085 Hartree
131	-	0	0.87750 Hartree
132	-	0	0.88861 Hartree
133	-	0	0.89177 Hartree
134	-	0	0.90047 Hartree
135	-	0	0.90463 Hartree
136	-	0	0.90836 Hartree
137	-	0	0.91559 Hartree
138	-	0	0.92480 Hartree
139	-	0	0.93798 Hartree
140	-	0	0.94080 Hartree
141	-	0	0.94899 Hartree
142	-	0	0.95385 Hartree
143	-	0	0.96126 Hartree
144	-	0	0.97303 Hartree
145	-	0	0.97336 Hartree
146	-	0	0.99490 Hartree
147	-	0	1.00123 Hartree
148	-	0	1.00702 Hartree
149	-	0	1.02251 Hartree
150	-	0	1.02509 Hartree
151	-	0	1.05050 Hartree
152	-	0	1.09027 Hartree
153	-	0	1.10534 Hartree
154	-	0	1.10652 Hartree
155	-	0	1.13034 Hartree
156	-	0	1.15707 Hartree
157	-	0	1.17161 Hartree
158	-	0	1.19908 Hartree
159	-	0	1.20707 Hartree
160	-	0	1.23489 Hartree
161	-	0	1.27199 Hartree
162	-	0	1.30823 Hartree
163	-	0	1.37213 Hartree
164	-	0	1.37923 Hartree
165	-	0	1.40399 Hartree
166	-	0	1.43022 Hartree
167	-	0	1.44477 Hartree
168	-	0	1.45953 Hartree
169	-	0	1.46177 Hartree
170	-	0	1.48417 Hartree
171	-	0	1.49052 Hartree
172	-	0	1.51707 Hartree
173	-	0	1.51990 Hartree
174	-	0	1.52766 Hartree
175	-	0	1.55140 Hartree
176	-	0	1.58815 Hartree
177	-	0	1.63400 Hartree
178	-	0	1.65249 Hartree
179	-	0	1.69444 Hartree
180	-	0	1.72741 Hartree
181	-	0	1.74822 Hartree
182	-	0	1.76589 Hartree
183	-	0	1.78730 Hartree
184	-	0	1.78876 Hartree
185	-	0	1.79572 Hartree
186	-	0	1.81344 Hartree
187	-	0	1.81716 Hartree
188	-	0	1.83964 Hartree
189	-	0	1.84678 Hartree
190	-	0	1.85430 Hartree
191	-	0	1.88328 Hartree
192	-	0	1.89401 Hartree
193	-	0	1.91593 Hartree
194	-	0	1.93626 Hartree
195	-	0	1.95496 Hartree
196	-	0	1.96828 Hartree
197	-	0	1.97707 Hartree
198	-	0	1.98770 Hartree
199	-	0	1.99479 Hartree
200	-	0	2.01808 Hartree
201	-	0	2.02361 Hartree
202	-	0	2.04488 Hartree
203	-	0	2.06479 Hartree
204	-	0	2.08620 Hartree
205	-	0	2.09013 Hartree
206	-	0	2.10720 Hartree
207	-	0	2.13770 Hartree
208	-	0	2.14969 Hartree
209	-	0	2.16672 Hartree
210	-	0	2.18032 Hartree
211	-	0	2.20515 Hartree
212	-	0	2.23957 Hartree
213	-	0	2.25352 Hartree
214	-	0	2.25857 Hartree
215	-	0	2.26596 Hartree
216	-	0	2.28753 Hartree
217	-	0	2.31091 Hartree
218	-	0	2.32109 Hartree
219	-	0	2.33867 Hartree
220	-	0	2.35277 Hartree
221	-	0	2.37951 Hartree
222	-	0	2.38674 Hartree
223	-	0	2.42116 Hartree
224	-	0	2.45942 Hartree
225	-	0	2.48391 Hartree
226	-	0	2.49819 Hartree
227	-	0	2.51241 Hartree
228	-	0	2.53647 Hartree
229	-	0	2.57479 Hartree
230	-	0	2.59926 Hartree
231	-	0	2.62647 Hartree
232	-	0	2.66429 Hartree
233	-	0	2.70003 Hartree
234	-	0	2.70954 Hartree
235	-	0	2.73176 Hartree
236	-	0	2.75154 Hartree
237	-	0	2.78164 Hartree
238	-	0	2.82664 Hartree
239	-	0	2.83946 Hartree
240	-	0	2.86283 Hartree
241	-	0	2.87357 Hartree
242	-	0	2.96563 Hartree
243	-	0	2.98829 Hartree
244	-	0	3.08827 Hartree
245	-	0	3.10248 Hartree
246	-	0	3.41206 Hartree
247	-	0	3.86619 Hartree
248	-	0	4.10692 Hartree
249	-	0	4.12561 Hartree
250	-	0	4.14414 Hartree
251	-	0	4.18490 Hartree
252	-	0	4.21371 Hartree
253	-	0	4.28397 Hartree
254	-	0	4.29021 Hartree
255	-	0	4.31097 Hartree
256	-	0	4.35250 Hartree
257	-	0	4.36627 Hartree
258	-	0	4.49166 Hartree
259	-	0	4.59411 Hartree
260	-	0	4.61790 Hartree
261	-	0	4.74757 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.35940
2	C	-0.66531
3	H	0.23673
4	H	0.24522
5	H	0.23902
6	C	-0.04547
7	C	-0.22085
8	C	-0.22545
9	C	-0.03734
10	C	-0.22444
11	C	-0.22676
12	H	0.25035
13	H	0.23753
14	C	-0.46549
15	C	-0.24414
16	C	-0.67378
17	H	0.23301
18	H	0.22906
19	H	0.22447
20	C	-0.67956
21	H	0.23179
22	H	0.22160
23	H	0.23917
24	H	0.23688
25	H	0.24416
26	H	0.23587
27	H	0.23589
28	H	0.23615
29	C	0.84181
30	O	-0.70650
31	H	0.49692
32	O	-0.60774
33	H	0.26657

Natural Atomic Orbitals

Display Range		- / 261
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999996720	-10.209964496 Hartree
2	C1 Val(2s)	0.997155952	-0.153085456 Hartree
3	C1 Ryd(3s)	0.000595419	1.590882580 Hartree
4	C1 Ryd(4s)	0.000047687	4.429790558 Hartree
5	C1 Val(2p)	1.061595558	-0.063054058 Hartree
6	C1 Ryd(3p)	0.001180459	0.690684223 Hartree
7	C1 Val(2p)	1.074779614	-0.081840615 Hartree
8	C1 Ryd(3p)	0.002012849	0.741993544 Hartree
9	C1 Val(2p)	1.211724762	-0.094164639 Hartree
10	C1 Ryd(3p)	0.006075498	1.033008464 Hartree
11	C1 Ryd(3d)	0.000757000	2.099753453 Hartree
12	C1 Ryd(3d)	0.000527920	2.103177255 Hartree
13	C1 Ryd(3d)	0.000490467	2.137331516 Hartree
14	C1 Ryd(3d)	0.000985148	2.272159873 Hartree
15	C1 Ryd(3d)	0.001471893	2.218781724 Hartree
16	C2 Cor(1s)	1.999997062	-10.181024882 Hartree
17	C2 Val(2s)	1.106477752	-0.184401911 Hartree
18	C2 Ryd(3s)	0.000313610	1.318379958 Hartree
19	C2 Ryd(4s)	0.000024280	4.222009873 Hartree
20	C2 Val(2p)	1.201057231	-0.076582822 Hartree
21	C2 Ryd(3p)	0.001819674	0.698480648 Hartree
22	C2 Val(2p)	1.164022204	-0.072791820 Hartree
23	C2 Ryd(3p)	0.002046343	0.661612715 Hartree
24	C2 Val(2p)	1.184102205	-0.071970878 Hartree
25	C2 Ryd(3p)	0.001241743	0.615288888 Hartree
26	C2 Ryd(3d)	0.000597977	2.016422468 Hartree
27	C2 Ryd(3d)	0.000387728	1.946267130 Hartree
28	C2 Ryd(3d)	0.000580259	2.026744300 Hartree
29	C2 Ryd(3d)	0.001275519	2.147852096 Hartree
30	C2 Ryd(3d)	0.001362935	2.168768552 Hartree
31	H3 Val(1s)	0.762355213	0.101577661 Hartree
32	H3 Ryd(2s)	0.000913821	0.661105023 Hartree
33	H4 Val(1s)	0.753566062	0.113358219 Hartree
34	H4 Ryd(2s)	0.001212354	0.701936080 Hartree
35	H5 Val(1s)	0.760102662	0.103541330 Hartree
36	H5 Ryd(2s)	0.000879994	0.661086938 Hartree
37	C6 Cor(1s)	1.999997540	-10.198535834 Hartree
38	C6 Val(2s)	0.880212798	-0.060346780 Hartree
39	C6 Ryd(3s)	0.000952208	1.126769770 Hartree
40	C6 Ryd(4s)	0.000056815	4.364925193 Hartree
41	C6 Val(2p)	1.043926463	-0.017210907 Hartree
42	C6 Ryd(3p)	0.004843690	1.189137658 Hartree
43	C6 Val(2p)	1.027702945	-0.078630771 Hartree
44	C6 Ryd(3p)	0.002355560	0.803625972 Hartree
45	C6 Val(2p)	1.078546249	-0.019634050 Hartree
46	C6 Ryd(3p)	0.003719814	0.974285131 Hartree
47	C6 Ryd(3d)	0.000534409	2.067329980 Hartree
48	C6 Ryd(3d)	0.000784688	2.392820420 Hartree
49	C6 Ryd(3d)	0.000566071	2.188872595 Hartree
50	C6 Ryd(3d)	0.000598894	2.237623704 Hartree
51	C6 Ryd(3d)	0.000673937	2.231501335 Hartree
52	C7 Cor(1s)	1.999997930	-10.189032108 Hartree
53	C7 Val(2s)	0.950906052	-0.076668281 Hartree
54	C7 Ryd(3s)	0.000474365	1.297279941 Hartree
55	C7 Ryd(4s)	0.000068113	4.031256573 Hartree
56	C7 Val(2p)	1.085608972	-0.002595116 Hartree
57	C7 Ryd(3p)	0.003844031	0.810341522 Hartree
58	C7 Val(2p)	1.025213625	-0.084753008 Hartree
59	C7 Ryd(3p)	0.001343635	0.710100267 Hartree
60	C7 Val(2p)	1.145768569	-0.046496690 Hartree
61	C7 Ryd(3p)	0.004195500	0.994506363 Hartree
62	C7 Ryd(3d)	0.000579208	2.025463868 Hartree
63	C7 Ryd(3d)	0.000889969	2.286800578 Hartree
64	C7 Ryd(3d)	0.000632460	2.071056854 Hartree
65	C7 Ryd(3d)	0.000614998	2.317314342 Hartree
66	C7 Ryd(3d)	0.000712760	2.129014191 Hartree
67	C8 Cor(1s)	1.999997910	-10.186588545 Hartree
68	C8 Val(2s)	0.951324102	-0.075678854 Hartree
69	C8 Ryd(3s)	0.000487177	1.240477399 Hartree
70	C8 Ryd(4s)	0.000073391	4.093584933 Hartree
71	C8 Val(2p)	1.108051331	-0.010069924 Hartree
72	C8 Ryd(3p)	0.004001743	0.904846410 Hartree
73	C8 Val(2p)	1.035427809	-0.085573690 Hartree
74	C8 Ryd(3p)	0.001263207	0.729902823 Hartree
75	C8 Val(2p)	1.117693449	-0.034159044 Hartree
76	C8 Ryd(3p)	0.003723950	0.906007526 Hartree
77	C8 Ryd(3d)	0.000590236	1.987567042 Hartree
78	C8 Ryd(3d)	0.000920523	2.294543361 Hartree
79	C8 Ryd(3d)	0.000655271	2.105680314 Hartree
80	C8 Ryd(3d)	0.000614779	2.277121892 Hartree
81	C8 Ryd(3d)	0.000623584	2.172879368 Hartree
82	C9 Cor(1s)	1.999997777	-10.192863811 Hartree
83	C9 Val(2s)	0.885469345	-0.055186874 Hartree
84	C9 Ryd(3s)	0.000677684	1.125764077 Hartree
85	C9 Ryd(4s)	0.000062800	4.346186931 Hartree
86	C9 Val(2p)	1.070336469	-0.009013667 Hartree
87	C9 Ryd(3p)	0.004971575	1.205765138 Hartree
88	C9 Val(2p)	0.999162237	-0.070653015 Hartree
89	C9 Ryd(3p)	0.002284062	0.791222219 Hartree
90	C9 Val(2p)	1.067773658	-0.013246977 Hartree
91	C9 Ryd(3p)	0.003410243	0.946759214 Hartree
92	C9 Ryd(3d)	0.000600873	2.051866905 Hartree
93	C9 Ryd(3d)	0.000823505	2.375815439 Hartree
94	C9 Ryd(3d)	0.000537920	2.187356511 Hartree
95	C9 Ryd(3d)	0.000587504	2.257842111 Hartree
96	C9 Ryd(3d)	0.000640278	2.230525269 Hartree
97	C10 Cor(1s)	1.999997847	-10.185838135 Hartree
98	C10 Val(2s)	0.952563409	-0.075104339 Hartree
99	C10 Ryd(3s)	0.000454030	1.294378651 Hartree
100	C10 Ryd(4s)	0.000070808	4.067623082 Hartree
101	C10 Val(2p)	1.083431751	0.000991022 Hartree
102	C10 Ryd(3p)	0.003753525	0.818630264 Hartree
103	C10 Val(2p)	1.025435897	-0.082467376 Hartree
104	C10 Ryd(3p)	0.001323693	0.724019404 Hartree
105	C10 Val(2p)	1.149794383	-0.044174173 Hartree
106	C10 Ryd(3p)	0.004198850	1.002144921 Hartree
107	C10 Ryd(3d)	0.000563034	2.030529991 Hartree
108	C10 Ryd(3d)	0.000878901	2.287989656 Hartree
109	C10 Ryd(3d)	0.000624597	2.076119572 Hartree
110	C10 Ryd(3d)	0.000610164	2.320942829 Hartree
111	C10 Ryd(3d)	0.000739573	2.131428664 Hartree
112	C11 Cor(1s)	1.999997821	-10.185767328 Hartree
113	C11 Val(2s)	0.952258830	-0.074320053 Hartree
114	C11 Ryd(3s)	0.000559178	1.243652270 Hartree
115	C11 Ryd(4s)	0.000068948	4.097631406 Hartree
116	C11 Val(2p)	1.115228346	-0.011179765 Hartree
117	C11 Ryd(3p)	0.004108369	0.924167074 Hartree
118	C11 Val(2p)	1.025402981	-0.084207246 Hartree
119	C11 Ryd(3p)	0.001221406	0.740327640 Hartree
120	C11 Val(2p)	1.120694518	-0.032782674 Hartree
121	C11 Ryd(3p)	0.003778601	0.911030324 Hartree
122	C11 Ryd(3d)	0.000602434	1.988179537 Hartree
123	C11 Ryd(3d)	0.000924989	2.295899788 Hartree
124	C11 Ryd(3d)	0.000662752	2.108494240 Hartree
125	C11 Ryd(3d)	0.000616309	2.283320062 Hartree
126	C11 Ryd(3d)	0.000630506	2.176868366 Hartree
127	H12 Val(1s)	0.748069608	0.119705962 Hartree
128	H12 Ryd(2s)	0.001576514	0.642964383 Hartree
129	H13 Val(1s)	0.761465896	0.107464123 Hartree
130	H13 Ryd(2s)	0.001002477	0.599131967 Hartree
131	C14 Cor(1s)	1.999997138	-10.184139791 Hartree
132	C14 Val(2s)	1.026110090	-0.145473861 Hartree
133	C14 Ryd(3s)	0.000676496	1.497067418 Hartree
134	C14 Ryd(4s)	0.000035057	4.322117831 Hartree
135	C14 Val(2p)	1.051414168	-0.038902380 Hartree
136	C14 Ryd(3p)	0.002052567	0.721432562 Hartree
137	C14 Val(2p)	1.170908837	-0.070939512 Hartree
138	C14 Ryd(3p)	0.002754016	0.783176699 Hartree
139	C14 Val(2p)	1.203387005	-0.075414760 Hartree
140	C14 Ryd(3p)	0.004028678	0.864589069 Hartree
141	C14 Ryd(3d)	0.000698637	2.080860676 Hartree
142	C14 Ryd(3d)	0.000430595	2.085276976 Hartree
143	C14 Ryd(3d)	0.000495324	2.016933559 Hartree
144	C14 Ryd(3d)	0.001073841	2.253522146 Hartree
145	C14 Ryd(3d)	0.001425520	2.206817905 Hartree
146	C15 Cor(1s)	1.999996995	-10.189908863 Hartree
147	C15 Val(2s)	0.982253341	-0.139347858 Hartree
148	C15 Ryd(3s)	0.000719963	1.531977045 Hartree
149	C15 Ryd(4s)	0.000049943	4.387781379 Hartree
150	C15 Val(2p)	1.040084982	-0.043470807 Hartree
151	C15 Ryd(3p)	0.001805474	0.782913901 Hartree
152	C15 Val(2p)	1.033313029	-0.040030891 Hartree
153	C15 Ryd(3p)	0.001526146	0.724802170 Hartree
154	C15 Val(2p)	1.177924636	-0.064888095 Hartree
155	C15 Ryd(3p)	0.002519246	0.842433648 Hartree
156	C15 Ryd(3d)	0.000633375	2.096187326 Hartree
157	C15 Ryd(3d)	0.000564093	2.024749664 Hartree
158	C15 Ryd(3d)	0.000529335	2.080066611 Hartree
159	C15 Ryd(3d)	0.000848418	2.271470149 Hartree
160	C15 Ryd(3d)	0.001373577	2.202138518 Hartree
161	C16 Cor(1s)	1.999997182	-10.172893111 Hartree
162	C16 Val(2s)	1.101782735	-0.177057785 Hartree
163	C16 Ryd(3s)	0.000387011	1.372745498 Hartree
164	C16 Ryd(4s)	0.000025159	4.190771213 Hartree
165	C16 Val(2p)	1.088128658	-0.049631547 Hartree
166	C16 Ryd(3p)	0.001096314	0.581368566 Hartree
167	C16 Val(2p)	1.236602182	-0.075893401 Hartree
168	C16 Ryd(3p)	0.002223389	0.732791247 Hartree
169	C16 Val(2p)	1.237797155	-0.076660605 Hartree
170	C16 Ryd(3p)	0.001514169	0.688124908 Hartree
171	C16 Ryd(3d)	0.000748189	2.000475300 Hartree
172	C16 Ryd(3d)	0.000660479	1.983876889 Hartree
173	C16 Ryd(3d)	0.000748657	1.999510592 Hartree
174	C16 Ryd(3d)	0.000935344	2.168732709 Hartree
175	C16 Ryd(3d)	0.001132057	2.127028926 Hartree
176	H17 Val(1s)	0.766133675	0.104356360 Hartree
177	H17 Ryd(2s)	0.000852736	0.669232829 Hartree
178	H18 Val(1s)	0.770054394	0.101823310 Hartree
179	H18 Ryd(2s)	0.000881143	0.675446811 Hartree
180	H19 Val(1s)	0.774328128	0.097878135 Hartree
181	H19 Ryd(2s)	0.001205787	0.682134220 Hartree
182	C20 Cor(1s)	1.999997188	-10.169038198 Hartree
183	C20 Val(2s)	1.101707421	-0.173471985 Hartree
184	C20 Ryd(3s)	0.000446022	1.358492729 Hartree
185	C20 Ryd(4s)	0.000025283	4.199240751 Hartree
186	C20 Val(2p)	1.240667378	-0.071373424 Hartree
187	C20 Ryd(3p)	0.002137648	0.727373292 Hartree
188	C20 Val(2p)	1.105953365	-0.050175848 Hartree
189	C20 Ryd(3p)	0.001338457	0.606925298 Hartree
190	C20 Val(2p)	1.221656120	-0.070634591 Hartree
191	C20 Ryd(3p)	0.001386370	0.673664443 Hartree
192	C20 Ryd(3d)	0.000671069	2.004529675 Hartree
193	C20 Ryd(3d)	0.000507985	1.938788894 Hartree
194	C20 Ryd(3d)	0.000694326	2.027398496 Hartree
195	C20 Ryd(3d)	0.001088744	2.166694680 Hartree
196	C20 Ryd(3d)	0.001278253	2.144432558 Hartree
197	H21 Val(1s)	0.767372221	0.105848725 Hartree
198	H21 Ryd(2s)	0.000840831	0.674259291 Hartree
199	H22 Val(1s)	0.777130240	0.098013389 Hartree
200	H22 Ryd(2s)	0.001264924	0.685575173 Hartree
201	H23 Val(1s)	0.759954852	0.115986634 Hartree
202	H23 Ryd(2s)	0.000872441	0.725872969 Hartree
203	H24 Val(1s)	0.761071253	0.111387125 Hartree
204	H24 Ryd(2s)	0.002050790	0.697421005 Hartree
205	H25 Val(1s)	0.754441398	0.101763381 Hartree
206	H25 Ryd(2s)	0.001395747	0.689796841 Hartree
207	H26 Val(1s)	0.762497981	0.098692393 Hartree
208	H26 Ryd(2s)	0.001635529	0.697259371 Hartree
209	H27 Val(1s)	0.763032722	0.103525764 Hartree
210	H27 Ryd(2s)	0.001073175	0.597872497 Hartree
211	H28 Val(1s)	0.762833073	0.102436664 Hartree
212	H28 Ryd(2s)	0.001018529	0.595610141 Hartree
213	C29 Cor(1s)	1.999996613	-10.319164957 Hartree
214	C29 Val(2s)	0.787528277	-0.111919820 Hartree
215	C29 Ryd(3s)	0.005475538	1.189262929 Hartree
216	C29 Ryd(4s)	0.000466163	3.747265492 Hartree
217	C29 Val(2p)	0.761387500	-0.104417656 Hartree
218	C29 Ryd(3p)	0.004317626	0.649002225 Hartree
219	C29 Val(2p)	0.872747459	-0.030237203 Hartree
220	C29 Ryd(3p)	0.006969472	0.713133838 Hartree
221	C29 Val(2p)	0.688198224	0.050382680 Hartree
222	C29 Ryd(3p)	0.020045455	0.793208731 Hartree
223	C29 Ryd(3d)	0.001051283	2.091615154 Hartree
224	C29 Ryd(3d)	0.002531285	2.206450205 Hartree
225	C29 Ryd(3d)	0.003456979	2.425376027 Hartree
226	C29 Ryd(3d)	0.000920248	2.173411603 Hartree
227	C29 Ryd(3d)	0.003099457	2.516146318 Hartree
228	O30 Cor(1s)	1.999998711	-19.196673960 Hartree
229	O30 Val(2s)	1.691489020	-0.763131026 Hartree
230	O30 Ryd(3s)	0.000877324	1.974154977 Hartree
231	O30 Ryd(4s)	0.000066220	3.749650738 Hartree
232	O30 Val(2p)	1.794685123	-0.328794432 Hartree
233	O30 Ryd(3p)	0.000805427	1.000797770 Hartree
234	O30 Val(2p)	1.509230826	-0.316496769 Hartree
235	O30 Ryd(3p)	0.001236640	1.237326110 Hartree
236	O30 Val(2p)	1.697226289	-0.339127356 Hartree
237	O30 Ryd(3p)	0.001222805	1.065248183 Hartree
238	O30 Ryd(3d)	0.000687533	1.912003027 Hartree
239	O30 Ryd(3d)	0.002586873	1.916292219 Hartree
240	O30 Ryd(3d)	0.002639057	2.293844251 Hartree
241	O30 Ryd(3d)	0.001009150	2.034229410 Hartree
242	O30 Ryd(3d)	0.002739108	2.153945546 Hartree
243	H31 Val(1s)	0.499330496	0.114083481 Hartree
244	H31 Ryd(2s)	0.003750604	0.650048701 Hartree
245	O32 Cor(1s)	1.999998980	-19.138855594 Hartree
246	O32 Val(2s)	1.703855957	-0.668758187 Hartree
247	O32 Ryd(3s)	0.000392243	2.001353757 Hartree
248	O32 Ryd(4s)	0.000057189	3.566943478 Hartree
249	O32 Val(2p)	1.477339554	-0.249305196 Hartree
250	O32 Ryd(3p)	0.000506906	1.100158587 Hartree
251	O32 Val(2p)	1.770867637	-0.259709068 Hartree
252	O32 Ryd(3p)	0.001470416	1.171355653 Hartree
253	O32 Val(2p)	1.638116440	-0.278494151 Hartree
254	O32 Ryd(3p)	0.000748335	1.280145189 Hartree
255	O32 Ryd(3d)	0.000978917	1.910088497 Hartree
256	O32 Ryd(3d)	0.003691124	2.100958434 Hartree
257	O32 Ryd(3d)	0.003940778	2.205822048 Hartree
258	O32 Ryd(3d)	0.000979406	1.891133672 Hartree
259	O32 Ryd(3d)	0.004791789	2.306044815 Hartree
260	H33 Val(1s)	0.731573977	0.103282775 Hartree
261	H33 Ryd(2s)	0.001859987	0.672500438 Hartree

Natural Hybrid Orbitals

Display Range		- / 261
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999996720	-10.209964496 Hartree
2	CR(1)C2 s(100.00%)	1.999997062	-10.181024882 Hartree
3	CR(1)C6 s(100.00%)	1.999997540	-10.198535834 Hartree
4	CR(1)C7 s(100.00%)	1.999997930	-10.189032108 Hartree
5	CR(1)C8 s(100.00%)	1.999997910	-10.186588545 Hartree
6	CR(1)C9 s(100.00%)	1.999997777	-10.192863811 Hartree
7	CR(1)C10 s(100.00%)	1.999997847	-10.185838135 Hartree
8	CR(1)C11 s(100.00%)	1.999997821	-10.185767328 Hartree
9	CR(1)C14 s(100.00%)	1.999997138	-10.184139791 Hartree
10	CR(1)C15 s(100.00%)	1.999996995	-10.189908863 Hartree
11	CR(1)C16 s(100.00%)	1.999997182	-10.172893111 Hartree
12	CR(1)C20 s(100.00%)	1.999997188	-10.169038198 Hartree
13	CR(1)C29 s(100.00%)	1.999996613	-10.319164957 Hartree
14	CR(1)O30 s(100.00%)	1.999998711	-19.196673960 Hartree
15	CR(1)O32 s(100.00%)	1.999998980	-19.138855594 Hartree
16	LP(1)O30 s(45.13%)p1.21(54.79%)d0.00(0.08%)	1.977338411	-0.535932493 Hartree
17	LP(2)O30 s(0.00%)p1.00(99.86%)d0.00(0.14%)	1.814818837	-0.330524821 Hartree
18	LP(1)O32 s(58.03%)p0.72(41.91%)d0.00(0.06%)	1.975047288	-0.547907276 Hartree
19	LP(2)O32 s(0.00%)p1.00(99.78%)d0.00(0.22%)	1.843397173	-0.259013028 Hartree
20	BD(1)C1(C2) 1s(26.65%)p2.75(73.32%)d0.00(0.04%)	1.034889141	-0.084282612 Hartree
21	BD(1)C2(C1) 2s(27.70%)p2.61(72.24%)d0.00(0.06%)	0.950923535	-0.058624023 Hartree
22	BD(1)C1(C6) 1s(26.80%)p2.73(73.14%)d0.00(0.05%)	1.002990694	-0.064635012 Hartree
23	BD(1)C6(C1) 6s(30.92%)p2.23(69.03%)d0.00(0.04%)	0.984717969	-0.060327651 Hartree
24	BD(1)C1(C29) 1s(23.67%)p3.22(76.26%)d0.00(0.07%)	1.055818815	-0.101569049 Hartree
25	BD(1)C29(C1) 29s(39.62%)p1.52(60.32%)d0.00(0.06%)	0.987556182	-0.091982781 Hartree
26	BD(1)C1(H33) 1s(22.87%)p3.37(77.05%)d0.00(0.08%)	1.255268808	-0.127827819 Hartree
27	BD(1)H33(C1) 33s(100.00%)	0.731566220	0.105178175 Hartree
28	BD(1)C2(H3) 2s(23.92%)p3.18(76.00%)d0.00(0.09%)	1.232179811	-0.110257305 Hartree
29	BD(1)H3(C2) 3s(100.00%)	0.762354721	0.102047346 Hartree
30	BD(1)C2(H4) 2s(24.27%)p3.12(75.65%)d0.00(0.09%)	1.243640773	-0.110372042 Hartree
31	BD(1)H4(C2) 4s(100.00%)	0.753564173	0.114295148 Hartree
32	BD(1)C2(H5) 2s(24.09%)p3.15(75.83%)d0.00(0.09%)	1.233731752	-0.109690101 Hartree
33	BD(1)H5(C2) 5s(100.00%)	0.760102404	0.103881545 Hartree
34	BD(1)C6(C7) 6s(34.81%)p1.87(65.14%)d0.00(0.05%)	1.015606476	-0.005214452 Hartree
35	BD(1)C7(C6) 7s(35.62%)p1.81(64.32%)d0.00(0.06%)	0.980996840	0.011875374 Hartree
36	BD(1)C6(C11) 6s(34.21%)p1.92(65.74%)d0.00(0.05%)	1.016098585	-0.006390113 Hartree
37	BD(1)C11(C6) 11s(35.20%)p1.84(64.73%)d0.00(0.07%)	0.981451798	0.013386775 Hartree
38	BD(2)C6(C11) 6s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.016161554	-0.096801675 Hartree
39	BD(2)C11(C6) 11s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.991709604	-0.097108999 Hartree
40	BD(1)C7(C8) 7s(35.74%)p1.80(64.20%)d0.00(0.06%)	0.997829255	0.006549343 Hartree
41	BD(1)C8(C7) 8s(35.74%)p1.80(64.20%)d0.00(0.06%)	0.993414954	0.008949673 Hartree
42	BD(2)C7(C8) 7s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.000548240	-0.099303201 Hartree
43	BD(2)C8(C7) 8s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.004527021	-0.098548455 Hartree
44	BD(1)C7(H28) 7s(28.55%)p2.50(71.38%)d0.00(0.08%)	1.232951516	-0.113492290 Hartree
45	BD(1)H28(C7) 28s(100.00%)	0.762830549	0.103405242 Hartree
46	BD(1)C8(C9) 8s(35.69%)p1.80(64.25%)d0.00(0.06%)	0.987068775	0.011908989 Hartree
47	BD(1)C9(C8) 9s(33.76%)p1.96(66.18%)d0.00(0.05%)	1.010671605	-0.000723990 Hartree
48	BD(1)C8(H27) 8s(28.48%)p2.51(71.44%)d0.00(0.08%)	1.232244044	-0.111468219 Hartree
49	BD(1)H27(C8) 27s(100.00%)	0.763030016	0.104530702 Hartree
50	BD(1)C9(C10) 9s(34.20%)p1.92(65.75%)d0.00(0.05%)	1.013110204	-0.000671004 Hartree
51	BD(1)C10(C9) 10s(35.70%)p1.80(64.23%)d0.00(0.06%)	0.984860382	0.013472308 Hartree
52	BD(2)C9(C10) 9s(0.01%)p1.00(99.95%)d0.00(0.04%)	0.984517685	-0.089475825 Hartree
53	BD(2)C10(C9) 10s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.002639333	-0.097574255 Hartree
54	BD(1)C9(C14) 9s(31.99%)p2.13(67.97%)d0.00(0.04%)	1.016803416	-0.049811218 Hartree
55	BD(1)C14(C9) 14s(27.88%)p2.58(72.06%)d0.00(0.06%)	0.981993182	-0.038598810 Hartree
56	BD(1)C10(C11) 10s(35.68%)p1.80(64.26%)d0.00(0.06%)	0.994242176	0.009429815 Hartree
57	BD(1)C11(C10) 11s(35.75%)p1.80(64.19%)d0.00(0.06%)	0.997444615	0.009267410 Hartree
58	BD(1)C10(H13) 10s(28.53%)p2.50(71.40%)d0.00(0.08%)	1.234349827	-0.110014094 Hartree
59	BD(1)H13(C10) 13s(100.00%)	0.761463161	0.108475240 Hartree
60	BD(1)C11(H12) 11s(28.97%)p2.45(70.96%)d0.00(0.08%)	1.247697241	-0.111137229 Hartree
61	BD(1)H12(C11) 12s(100.00%)	0.748063542	0.121253003 Hartree
62	BD(1)C14(C15) 14s(27.35%)p2.65(72.61%)d0.00(0.04%)	1.007769400	-0.059725311 Hartree
63	BD(1)C15(C14) 15s(25.71%)p2.89(74.24%)d0.00(0.05%)	0.987541787	-0.056511713 Hartree
64	BD(1)C14(H25) 14s(22.33%)p3.47(77.58%)d0.00(0.09%)	1.234373526	-0.107909479 Hartree
65	BD(1)H25(C14) 25s(100.00%)	0.754438156	0.102970568 Hartree
66	BD(1)C14(H26) 14s(22.41%)p3.46(77.51%)d0.00(0.09%)	1.232166110	-0.108838781 Hartree
67	BD(1)H26(C14) 26s(100.00%)	0.762492450	0.100243941 Hartree
68	BD(1)C15(C16) 15s(26.17%)p2.82(73.78%)d0.00(0.05%)	1.008314870	-0.058082400 Hartree
69	BD(1)C16(C15) 16s(29.15%)p2.43(70.80%)d0.00(0.05%)	0.988042296	-0.051922144 Hartree
70	BD(1)C15(C20) 15s(26.27%)p2.80(73.68%)d0.00(0.05%)	1.011238446	-0.058631647 Hartree
71	BD(1)C20(C15) 20s(28.89%)p2.46(71.05%)d0.00(0.05%)	0.988032714	-0.049086274 Hartree
72	BD(1)C15(H24) 15s(21.87%)p3.57(78.04%)d0.00(0.09%)	1.229913594	-0.100120826 Hartree
73	BD(1)H24(C15) 24s(100.00%)	0.761060444	0.113601568 Hartree
74	BD(1)C16(H17) 16s(23.73%)p3.21(76.18%)d0.00(0.09%)	1.229168900	-0.103407213 Hartree
75	BD(1)H17(C16) 17s(100.00%)	0.766133407	0.104701779 Hartree
76	BD(1)C16(H18) 16s(23.72%)p3.21(76.19%)d0.00(0.09%)	1.226535807	-0.103336322 Hartree
77	BD(1)H18(C16) 18s(100.00%)	0.770054022	0.102229084 Hartree
78	BD(1)C16(H19) 16s(23.36%)p3.28(76.55%)d0.00(0.09%)	1.225343817	-0.104972852 Hartree
79	BD(1)H19(C16) 19s(100.00%)	0.774325946	0.098855508 Hartree
80	BD(1)C20(H21) 20s(23.69%)p3.22(76.22%)d0.00(0.09%)	1.227865363	-0.100008489 Hartree
81	BD(1)H21(C20) 21s(100.00%)	0.767371973	0.106180797 Hartree
82	BD(1)C20(H22) 20s(23.26%)p3.30(76.65%)d0.00(0.09%)	1.222371590	-0.101657209 Hartree
83	BD(1)H22(C20) 22s(100.00%)	0.777128001	0.098999015 Hartree
84	BD(1)C20(H23) 20s(24.12%)p3.14(75.79%)d0.00(0.09%)	1.236526056	-0.099006348 Hartree
85	BD(1)H23(C20) 23s(100.00%)	0.759954319	0.116480995 Hartree
86	BD(1)C29(O30) 29s(26.84%)p2.72(72.92%)d0.01(0.24%)	0.689488188	-0.025183494 Hartree
87	BD(1)O30(C29) 30s(34.35%)p1.91(65.49%)d0.00(0.15%)	1.408589655	-0.450824428 Hartree
88	BD(1)C29(O32) 29s(33.54%)p1.98(66.30%)d0.00(0.16%)	0.689720916	0.085907766 Hartree
89	BD(1)O32(C29) 32s(41.94%)p1.38(57.71%)d0.01(0.36%)	1.330454882	-0.401203327 Hartree
90	BD(2)C29(O32) 29s(0.00%)p1.00(99.72%)d0.00(0.28%)	0.750360523	-0.121643134 Hartree
91	BD(2)O32(C29) 32s(0.00%)p1.00(99.70%)d0.00(0.30%)	1.456188695	-0.246151695 Hartree
92	BD(1)O30(H31) 30s(20.47%)p3.87(79.32%)d0.01(0.20%)	1.503217192	-0.431048646 Hartree
93	BD(1)H31(O30) 31s(100.00%)	0.499248428	0.122591388 Hartree
94	RY(1)C1 s(1.30%)p73.80(96.21%)d1.91(2.49%)	0.006128412	1.123480428 Hartree
95	RY(2)C1 s(1.47%)p61.40(90.51%)d5.44(8.01%)	0.001823139	0.911098677 Hartree
96	RY(3)C1 s(2.72%)p23.31(63.40%)d12.45(33.88%)	0.001063804	1.219941196 Hartree
97	RY(4)C1 s(3.29%)p5.21(17.15%)d24.17(79.56%)	0.000470064	1.902335322 Hartree
98	RY(5)C1 s(0.05%)p30.76(1.66%)d99.99(98.28%)	0.000381049	2.044076349 Hartree
99	RY(6)C1 s(76.29%)p0.07(5.21%)d0.24(18.51%)	0.000238710	1.905317529 Hartree
100	RY(7)C1 s(9.48%)p0.13(1.25%)d9.42(89.27%)	0.000156661	2.026610919 Hartree
101	RY(8)C1 s(6.01%)p3.11(18.66%)d12.54(75.33%)	0.000100444	1.923701400 Hartree
102	RY(9)C1 s(0.20%)p29.26(5.93%)d99.99(93.87%)	0.000044559	2.130473043 Hartree
103	RY(10)C1 s(99.19%)p0.00(0.26%)d0.01(0.55%)	0.000025925	4.116698049 Hartree
104	RY(1)C2 s(0.39%)p99.99(95.17%)d11.39(4.44%)	0.002557716	0.809394188 Hartree
105	RY(2)C2 s(1.08%)p82.09(88.62%)d9.54(10.30%)	0.001650947	0.868484008 Hartree
106	RY(3)C2 s(49.45%)p0.65(32.37%)d0.37(18.19%)	0.000361188	1.276096792 Hartree
107	RY(4)C2 s(41.28%)p0.79(32.63%)d0.63(26.09%)	0.000145233	1.501494069 Hartree
108	RY(5)C2 s(1.95%)p14.53(28.30%)d35.82(69.75%)	0.000055197	1.745400302 Hartree
109	RY(6)C2 s(0.28%)p61.78(17.54%)d99.99(82.18%)	0.000047836	1.818104640 Hartree
110	RY(7)C2 s(6.26%)p0.07(0.43%)d14.91(93.31%)	0.000006963	2.061575031 Hartree
111	RY(8)C2 s(0.72%)p0.47(0.33%)d99.99(98.95%)	0.000004392	1.936258167 Hartree
112	RY(9)C2 s(85.20%)p0.04(3.26%)d0.14(11.54%)	0.000001693	3.490461914 Hartree
113	RY(10)C2 s(13.43%)p0.12(1.63%)d6.33(84.94%)	0.000002423	2.297753559 Hartree
114	RY(1)H3 s(100.00%)	0.000914313	0.660635337 Hartree
115	RY(1)H4 s(100.00%)	0.001214244	0.700999151 Hartree
116	RY(1)H5 s(100.00%)	0.000880252	0.660746723 Hartree
117	RY(1)C6 s(1.35%)p68.22(91.88%)d5.03(6.77%)	0.005148176	1.292924844 Hartree
118	RY(2)C6 s(2.06%)p45.21(93.10%)d2.35(4.84%)	0.003545908	1.062054863 Hartree
119	RY(3)C6 s(0.52%)p99.99(92.78%)d12.77(6.70%)	0.002332653	0.922430367 Hartree
120	RY(4)C6 s(62.14%)p0.05(2.94%)d0.56(34.93%)	0.000767263	1.448250225 Hartree
121	RY(5)C6 s(33.43%)p0.03(1.01%)d1.96(65.56%)	0.000655252	1.688163560 Hartree
122	RY(6)C6 s(0.78%)p7.02(5.51%)d99.99(93.70%)	0.000211379	2.379692573 Hartree
123	RY(7)C6 s(0.32%)p17.29(5.59%)d99.99(94.09%)	0.000145142	1.899641950 Hartree
124	RY(8)C6 s(78.14%)p0.02(1.30%)d0.26(20.57%)	0.000055546	3.966503789 Hartree
125	RY(9)C6 s(19.81%)p0.25(5.05%)d3.79(75.14%)	0.000023354	2.659617182 Hartree
126	RY(10)C6 s(1.51%)p0.64(0.97%)d64.60(97.52%)	0.000005284	2.250523787 Hartree
127	RY(1)C7 s(0.22%)p99.99(92.52%)d33.12(7.26%)	0.004669906	1.273804216 Hartree
128	RY(2)C7 s(0.29%)p99.99(96.93%)d9.73(2.78%)	0.002331074	0.784892193 Hartree
129	RY(3)C7 s(0.63%)p7.98(4.99%)d99.99(94.38%)	0.000657494	1.884541371 Hartree
130	RY(4)C7 s(2.13%)p40.53(86.38%)d5.39(11.49%)	0.000544932	0.759792108 Hartree
131	RY(5)C7 s(92.79%)p0.03(2.76%)d0.05(4.45%)	0.000177548	1.102205492 Hartree
132	RY(6)C7 s(7.22%)p0.31(2.23%)d12.53(90.54%)	0.000085407	2.400182600 Hartree
133	RY(7)C7 s(92.27%)p0.01(0.51%)d0.08(7.22%)	0.000042901	4.061544769 Hartree
134	RY(8)C7 s(2.02%)p3.37(6.79%)d45.22(91.20%)	0.000009642	2.148159723 Hartree
135	RY(9)C7 s(0.64%)p10.93(6.98%)d99.99(92.38%)	0.000006016	1.893936404 Hartree
136	RY(10)C7 s(1.89%)p0.03(0.05%)d52.01(98.06%)	0.000001486	2.347933302 Hartree
137	RY(1)C8 s(0.32%)p99.99(92.06%)d23.55(7.62%)	0.004424861	1.284006534 Hartree
138	RY(2)C8 s(0.54%)p99.99(96.17%)d6.12(3.29%)	0.002335026	0.805512880 Hartree
139	RY(3)C8 s(0.41%)p17.61(7.29%)d99.99(92.30%)	0.000619206	1.859364624 Hartree
140	RY(4)C8 s(0.04%)p99.99(85.92%)d99.99(14.04%)	0.000485812	0.792425406 Hartree
141	RY(5)C8 s(89.85%)p0.02(1.38%)d0.10(8.77%)	0.000187909	1.183338243 Hartree
142	RY(6)C8 s(15.64%)p0.11(1.75%)d5.28(82.61%)	0.000082657	2.475414586 Hartree
143	RY(7)C8 s(90.30%)p0.01(0.53%)d0.10(9.16%)	0.000037277	3.953702053 Hartree
144	RY(8)C8 s(0.93%)p7.01(6.50%)d99.85(92.57%)	0.000013397	1.913488683 Hartree
145	RY(9)C8 s(1.07%)p7.88(8.45%)d84.32(90.48%)	0.000007617	2.096021683 Hartree
146	RY(10)C8 s(0.97%)p0.11(0.11%)d99.99(98.92%)	0.000001996	2.333012876 Hartree
147	RY(1)C9 s(0.92%)p99.99(92.95%)d6.70(6.14%)	0.005257213	1.310514879 Hartree
148	RY(2)C9 s(0.81%)p99.99(93.65%)d6.80(5.53%)	0.003240548	1.062074623 Hartree
149	RY(3)C9 s(4.91%)p17.75(87.09%)d1.63(8.00%)	0.002221283	0.922876752 Hartree
150	RY(4)C9 s(0.20%)p4.19(0.86%)d99.99(98.94%)	0.000646173	1.938019776 Hartree
151	RY(5)C9 s(84.99%)p0.03(2.50%)d0.15(12.51%)	0.000412024	1.300118623 Hartree
152	RY(6)C9 s(0.15%)p38.33(5.93%)d99.99(93.92%)	0.000230356	2.358052790 Hartree
153	RY(7)C9 s(7.88%)p1.28(10.10%)d10.40(82.02%)	0.000129446	1.755873651 Hartree
154	RY(8)C9 s(70.93%)p0.03(2.12%)d0.38(26.95%)	0.000068812	3.741211950 Hartree
155	RY(9)C9 s(28.14%)p0.17(4.79%)d2.38(67.07%)	0.000022516	2.847233238 Hartree
156	RY(10)C9 s(1.11%)p0.14(0.15%)d88.89(98.73%)	0.000006871	2.275709035 Hartree
157	RY(1)C10 s(0.15%)p99.99(92.35%)d50.04(7.50%)	0.004611196	1.284246967 Hartree
158	RY(2)C10 s(0.20%)p99.99(97.04%)d14.08(2.77%)	0.002290314	0.792211025 Hartree
159	RY(3)C10 s(0.00%)p1.00(0.20%)d99.99(99.80%)	0.000621949	1.960403727 Hartree
160	RY(4)C10 s(2.72%)p33.38(90.83%)d2.37(6.45%)	0.000489606	0.717154840 Hartree
161	RY(5)C10 s(87.25%)p0.03(2.80%)d0.11(9.95%)	0.000186538	1.188774041 Hartree
162	RY(6)C10 s(13.59%)p0.14(1.97%)d6.21(84.45%)	0.000085887	2.365368658 Hartree
163	RY(7)C10 s(93.25%)p0.00(0.33%)d0.07(6.43%)	0.000041649	4.072070391 Hartree
164	RY(8)C10 s(0.67%)p9.06(6.11%)d99.99(93.21%)	0.000013318	1.852353514 Hartree
165	RY(9)C10 s(0.40%)p18.42(7.45%)d99.99(92.14%)	0.000007323	2.201147898 Hartree
166	RY(10)C10 s(1.85%)p0.58(1.08%)d52.35(97.07%)	0.000003117	2.304007333 Hartree
167	RY(1)C11 s(0.51%)p99.99(92.42%)d13.80(7.07%)	0.004308036	1.275284868 Hartree
168	RY(2)C11 s(0.44%)p99.99(97.26%)d5.24(2.30%)	0.002627487	0.808700626 Hartree
169	RY(3)C11 s(0.13%)p99.99(18.27%)d99.99(81.60%)	0.000674799	1.710562594 Hartree
170	RY(4)C11 s(1.61%)p46.12(74.19%)d15.04(24.20%)	0.000487907	0.953151903 Hartree
171	RY(5)C11 s(91.07%)p0.02(1.82%)d0.08(7.11%)	0.000190915	1.166471636 Hartree
172	RY(6)C11 s(12.17%)p0.11(1.37%)d7.11(86.47%)	0.000086504	2.482398466 Hartree
173	RY(7)C11 s(88.04%)p0.01(0.83%)d0.13(11.13%)	0.000038003	3.931746715 Hartree
174	RY(8)C11 s(4.59%)p1.50(6.88%)d19.28(88.53%)	0.000025307	2.318010638 Hartree
175	RY(9)C11 s(0.71%)p9.71(6.89%)d99.99(92.40%)	0.000014005	1.797219278 Hartree
176	RY(10)C11 s(0.81%)p0.30(0.24%)d99.99(98.94%)	0.000001946	2.309126287 Hartree
177	RY(1)H12 s(100.00%)	0.001582579	0.641417343 Hartree
178	RY(1)H13 s(100.00%)	0.001005212	0.598120849 Hartree
179	RY(1)C14 s(0.23%)p99.99(95.71%)d17.42(4.06%)	0.005496261	1.108399989 Hartree
180	RY(2)C14 s(8.47%)p9.30(78.80%)d1.50(12.73%)	0.002370101	0.971348986 Hartree
181	RY(3)C14 s(20.54%)p2.77(56.79%)d1.10(22.67%)	0.000536967	1.213987098 Hartree
182	RY(4)C14 s(35.51%)p0.37(13.31%)d1.44(51.18%)	0.000411421	1.749383082 Hartree
183	RY(5)C14 s(27.32%)p0.11(3.05%)d2.55(69.64%)	0.000242390	1.941741135 Hartree
184	RY(6)C14 s(6.61%)p5.58(36.86%)d8.55(56.53%)	0.000075229	1.515597520 Hartree
185	RY(7)C14 s(12.09%)p0.72(8.66%)d6.56(79.25%)	0.000029956	2.284579787 Hartree
186	RY(8)C14 s(43.02%)p0.00(0.15%)d1.32(56.83%)	0.000014765	2.855145623 Hartree
187	RY(9)C14 s(6.48%)p0.66(4.31%)d13.76(89.21%)	0.000007011	2.212335489 Hartree
188	RY(10)C14 s(39.76%)p0.07(2.60%)d1.45(57.64%)	0.000004512	2.963617998 Hartree
189	RY(1)C15 s(7.33%)p10.90(79.94%)d1.73(12.72%)	0.002928530	1.176760544 Hartree
190	RY(2)C15 s(0.16%)p99.99(92.77%)d45.59(7.07%)	0.001839604	0.924976522 Hartree
191	RY(3)C15 s(0.23%)p99.99(88.18%)d49.41(11.59%)	0.001227949	0.928868609 Hartree
192	RY(4)C15 s(2.37%)p1.51(3.57%)d39.70(94.06%)	0.000360775	1.989044254 Hartree
193	RY(5)C15 s(1.02%)p3.57(3.62%)d93.88(95.36%)	0.000301653	1.953405630 Hartree
194	RY(6)C15 s(7.27%)p0.31(2.29%)d12.43(90.44%)	0.000162210	2.209276923 Hartree
195	RY(7)C15 s(70.79%)p0.04(2.81%)d0.37(26.39%)	0.000153653	2.248371113 Hartree
196	RY(8)C15 s(7.00%)p0.89(6.23%)d12.39(86.77%)	0.000118595	2.197022774 Hartree
197	RY(9)C15 s(36.89%)p0.47(17.42%)d1.24(45.69%)	0.000040660	1.873547248 Hartree
198	RY(10)C15 s(66.91%)p0.05(3.42%)d0.44(29.67%)	0.000003232	3.428855729 Hartree
199	RY(1)C16 s(0.44%)p99.99(88.88%)d24.38(10.68%)	0.002384876	0.919159172 Hartree
200	RY(2)C16 s(4.38%)p19.04(83.32%)d2.81(12.31%)	0.001842183	0.948503061 Hartree
201	RY(3)C16 s(68.86%)p0.31(21.11%)d0.15(10.03%)	0.000357286	1.380637244 Hartree
202	RY(4)C16 s(21.48%)p3.57(76.72%)d0.08(1.80%)	0.000080258	0.961714517 Hartree
203	RY(5)C16 s(0.62%)p5.59(3.44%)d99.99(95.94%)	0.000010576	1.849588087 Hartree
204	RY(6)C16 s(0.88%)p4.09(3.59%)d99.99(95.53%)	0.000009764	1.817551129 Hartree
205	RY(7)C16 s(8.16%)p1.11(9.08%)d10.15(82.77%)	0.000001699	1.992678292 Hartree
206	RY(8)C16 s(5.94%)p0.18(1.08%)d15.67(92.98%)	0.000002688	2.244315535 Hartree
207	RY(9)C16 s(1.80%)p5.35(9.63%)d49.16(88.57%)	0.000001213	1.989718049 Hartree
208	RY(10)C16 s(87.50%)p0.04(3.42%)d0.10(9.08%)	0.000000135	3.725955954 Hartree
209	RY(1)H17 s(100.00%)	0.000853005	0.668887410 Hartree
210	RY(1)H18 s(100.00%)	0.000881516	0.675041038 Hartree
211	RY(1)H19 s(100.00%)	0.001207970	0.681156847 Hartree
212	RY(1)C20 s(0.36%)p99.99(89.30%)d28.50(10.34%)	0.002264896	0.917213553 Hartree
213	RY(2)C20 s(6.37%)p13.06(83.17%)d1.64(10.46%)	0.001968219	0.933996424 Hartree
214	RY(3)C20 s(66.41%)p0.35(23.23%)d0.16(10.37%)	0.000385849	1.346279511 Hartree
215	RY(4)C20 s(21.51%)p3.55(76.44%)d0.10(2.05%)	0.000099111	0.918811033 Hartree
216	RY(5)C20 s(1.38%)p7.61(10.48%)d64.06(88.15%)	0.000020549	1.868085181 Hartree
217	RY(6)C20 s(1.46%)p0.36(0.52%)d67.18(98.02%)	0.000011294	1.970807973 Hartree
218	RY(7)C20 s(0.87%)p2.54(2.20%)d99.99(96.93%)	0.000006300	1.895530188 Hartree
219	RY(8)C20 s(4.53%)p0.75(3.39%)d20.33(92.08%)	0.000004237	2.050184141 Hartree
220	RY(9)C20 s(15.45%)p0.55(8.49%)d4.92(76.06%)	0.000001722	2.252940996 Hartree
221	RY(10)C20 s(81.71%)p0.04(3.06%)d0.19(15.23%)	0.000000541	3.677794289 Hartree
222	RY(1)H21 s(100.00%)	0.000841079	0.673927220 Hartree
223	RY(1)H22 s(100.00%)	0.001267163	0.684589546 Hartree
224	RY(1)H23 s(100.00%)	0.000872974	0.725378608 Hartree
225	RY(1)H24 s(100.00%)	0.002061599	0.695206563 Hartree
226	RY(1)H25 s(100.00%)	0.001398989	0.688589654 Hartree
227	RY(1)H26 s(100.00%)	0.001641060	0.695707823 Hartree
228	RY(1)H27 s(100.00%)	0.001075881	0.596867559 Hartree
229	RY(1)H28 s(100.00%)	0.001021053	0.594641563 Hartree
230	RY(1)C29 s(6.91%)p13.43(92.80%)d0.04(0.29%)	0.021610942	0.779295489 Hartree
231	RY(2)C29 s(8.02%)p6.45(51.78%)d5.01(40.20%)	0.008973892	1.422253469 Hartree
232	RY(3)C29 s(0.21%)p1.64(0.35%)d99.99(99.44%)	0.003283947	2.128488790 Hartree
233	RY(4)C29 s(25.11%)p0.79(19.87%)d2.19(55.02%)	0.002696668	1.987610987 Hartree
234	RY(5)C29 s(2.24%)p33.62(75.25%)d10.06(22.51%)	0.002181903	0.942806251 Hartree
235	RY(6)C29 s(0.24%)p32.10(7.85%)d99.99(91.91%)	0.001162678	2.304974118 Hartree
236	RY(7)C29 s(70.32%)p0.35(24.61%)d0.07(5.07%)	0.000776673	1.192697188 Hartree
237	RY(8)C29 s(82.81%)p0.11(9.29%)d0.10(7.89%)	0.000241725	3.681350566 Hartree
238	RY(9)C29 s(2.74%)p6.88(18.86%)d28.61(78.40%)	0.000125589	1.791778658 Hartree
239	RY(10)C29 s(1.38%)p0.05(0.07%)d71.16(98.54%)	0.000015140	2.230326650 Hartree
240	RY(1)O30 s(39.39%)p1.43(56.52%)d0.10(4.09%)	0.001291963	1.480244466 Hartree
241	RY(2)O30 s(0.67%)p99.99(90.57%)d13.03(8.76%)	0.000672312	1.008707278 Hartree
242	RY(3)O30 s(41.82%)p0.88(36.71%)d0.51(21.47%)	0.000465263	1.837015197 Hartree
243	RY(4)O30 s(18.78%)p3.35(62.85%)d0.98(18.37%)	0.000058373	1.297662973 Hartree
244	RY(5)O30 s(4.82%)p5.18(24.97%)d14.56(70.21%)	0.000020676	1.997066916 Hartree
245	RY(6)O30 s(2.56%)p0.83(2.13%)d37.23(95.31%)	0.000015890	1.812756096 Hartree
246	RY(7)O30 s(63.12%)p0.05(3.28%)d0.53(33.60%)	0.000008321	3.088983950 Hartree
247	RY(8)O30 s(6.97%)p1.93(13.45%)d11.42(79.59%)	0.000002497	2.117018625 Hartree
248	RY(9)O30 s(0.14%)p64.56(9.05%)d99.99(90.81%)	0.000000781	1.882913954 Hartree
249	RY(10)O30 s(21.76%)p0.05(1.02%)d3.55(77.22%)	0.000001224	2.815903579 Hartree
250	RY(1)H31 s(100.00%)	0.003832673	0.641540794 Hartree
251	RY(1)O32 s(2.26%)p43.02(97.08%)d0.29(0.66%)	0.001902190	1.214410924 Hartree
252	RY(2)O32 s(0.55%)p99.99(94.36%)d9.29(5.10%)	0.000445924	1.092602482 Hartree
253	RY(3)O32 s(82.92%)p0.01(0.56%)d0.20(16.52%)	0.000137572	2.397224327 Hartree
254	RY(4)O32 s(1.53%)p54.55(83.70%)d9.62(14.77%)	0.000079118	1.436832643 Hartree
255	RY(5)O32 s(11.73%)p0.13(1.58%)d7.39(86.70%)	0.000040079	2.104988414 Hartree
256	RY(6)O32 s(84.18%)p0.09(7.64%)d0.10(8.18%)	0.000026440	2.514436162 Hartree
257	RY(7)O32 s(0.58%)p4.35(2.53%)d99.99(96.89%)	0.000011033	1.838454126 Hartree
258	RY(8)O32 s(2.92%)p0.23(0.66%)d33.02(96.42%)	0.000003777	1.999659127 Hartree
259	RY(9)O32 s(4.88%)p0.72(3.51%)d18.77(91.60%)	0.000001346	2.203115895 Hartree
260	RY(10)O32 s(8.49%)p1.09(9.28%)d9.69(82.23%)	0.000001175	2.730288752 Hartree
261	RY(1)H33 s(100.00%)	0.001867745	0.670605038 Hartree

Natural Bond Orbitals

Display Range		- / 261
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999996720	-10.209964496 Hartree
2	CR(1)C2	2	1.999997062	-10.181024882 Hartree
3	CR(1)C6	3	1.999997540	-10.198535834 Hartree
4	CR(1)C7	4	1.999997930	-10.189032108 Hartree
5	CR(1)C8	5	1.999997910	-10.186588545 Hartree
6	CR(1)C9	6	1.999997777	-10.192863811 Hartree
7	CR(1)C10	7	1.999997847	-10.185838135 Hartree
8	CR(1)C11	8	1.999997821	-10.185767328 Hartree
9	CR(1)C14	9	1.999997138	-10.184139791 Hartree
10	CR(1)C15	10	1.999996995	-10.189908863 Hartree
11	CR(1)C16	11	1.999997182	-10.172893111 Hartree
12	CR(1)C20	12	1.999997188	-10.169038198 Hartree
13	CR(1)C29	13	1.999996613	-10.319164957 Hartree
14	CR(1)O30	14	1.999998711	-19.196673960 Hartree
15	CR(1)O32	15	1.999998980	-19.138855594 Hartree
16	LP(1)O30	16	1.977338411	-0.535932493 Hartree
17	LP(2)O30	17	1.814818837	-0.330524821 Hartree
18	LP(1)O32	18	1.975047288	-0.547907276 Hartree
19	LP(2)O32	19	1.843397173	-0.259013028 Hartree
20	BD(1)C1-C2	20, 21	1.971376711	-0.515591983 Hartree
21	BD(1)C1-C6	22, 23	1.959453691	-0.528196873 Hartree
22	BD(1)C1-C29	24, 25	1.971939446	-0.567678174 Hartree
23	BD(1)C1-H33	26, 27	1.970947084	-0.472265438 Hartree
24	BD(1)C2-H3	28, 29	1.988864410	-0.464691319 Hartree
25	BD(1)C2-H4	30, 31	1.989824798	-0.462547415 Hartree
26	BD(1)C2-H5	32, 33	1.988491512	-0.464764357 Hartree
27	BD(1)C6-C7	34, 35	1.975695446	-0.578401954 Hartree
28	BD(1)C6-C11	36, 37	1.974950275	-0.576437772 Hartree
29	BD(2)C6-C11	38, 39	1.653437409	-0.237752669 Hartree
30	BD(1)C7-C8	40, 41	1.978105225	-0.576867169 Hartree
31	BD(2)C7-C8	42, 43	1.676001432	-0.240231087 Hartree
32	BD(1)C7-H28	44, 45	1.982768435	-0.480255093 Hartree
33	BD(1)C8-C9	46, 47	1.975428183	-0.573347975 Hartree
34	BD(1)C8-H27	48, 49	1.982412662	-0.478244343 Hartree
35	BD(1)C9-C10	50, 51	1.976272955	-0.573901708 Hartree
36	BD(2)C9-C10	52, 53	1.644490612	-0.234420703 Hartree
37	BD(1)C9-C14	54, 55	1.978352214	-0.522192033 Hartree
38	BD(1)C10-C11	56, 57	1.978193533	-0.575012349 Hartree
39	BD(1)C10-H13	58, 59	1.982775316	-0.476188811 Hartree
40	BD(1)C11-H12	60, 61	1.981740507	-0.475328535 Hartree
41	BD(1)C14-C15	62, 63	1.969589304	-0.494308457 Hartree
42	BD(1)C14-H25	64, 65	1.976705835	-0.455153534 Hartree
43	BD(1)C14-H26	66, 67	1.981853557	-0.456083917 Hartree
44	BD(1)C15-C16	68, 69	1.983269285	-0.501671486 Hartree
45	BD(1)C15-C20	70, 71	1.984323043	-0.500202613 Hartree
46	BD(1)C15-H24	72, 73	1.971071929	-0.447397757 Hartree
47	BD(1)C16-H17	74, 75	1.989828133	-0.457981978 Hartree
48	BD(1)C16-H18	76, 77	1.990532162	-0.458593899 Hartree
49	BD(1)C16-H19	78, 79	1.990908101	-0.457556746 Hartree
50	BD(1)C20-H21	80, 81	1.989661178	-0.454965111 Hartree
51	BD(1)C20-H22	82, 83	1.990791783	-0.454722301 Hartree
52	BD(1)C20-H23	84, 85	1.989938376	-0.454027586 Hartree
53	BD(1)C29-O30	86, 87	1.996060894	-0.828246448 Hartree
54	BD(1)C29-O32	88, 89	1.997366505	-0.920254460 Hartree
55	BD(2)C29-O32	90, 91	1.992209118	-0.379752010 Hartree
56	BD(1)O30-H31	92, 93	1.986848799	-0.697360543 Hartree
57	BD*(1)C1-C2		0.014435965	0.372685348 Hartree
58	BD*(1)C1-C6		0.028254972	0.403234209 Hartree
59	BD*(1)C1-C29		0.071435551	0.374126344 Hartree
60	BD*(1)C1-H33		0.015887944	0.449615794 Hartree
61	BD*(1)C2-H3		0.005670122	0.456481360 Hartree
62	BD*(1)C2-H4		0.007380147	0.466470521 Hartree
63	BD*(1)C2-H5		0.005342643	0.458955801 Hartree
64	BD*(1)C6-C7		0.020907869	0.585062876 Hartree
65	BD*(1)C6-C11		0.022600109	0.583434434 Hartree
66	BD*(2)C6-C11		0.354433749	0.043841995 Hartree
67	BD*(1)C7-C8		0.013138983	0.592366184 Hartree
68	BD*(2)C7-C8		0.329073830	0.042379431 Hartree
69	BD*(1)C7-H28		0.013013630	0.470168045 Hartree
70	BD*(1)C8-C9		0.022312197	0.584532975 Hartree
71	BD*(1)C8-H27		0.012861398	0.471306826 Hartree
72	BD*(1)C9-C10		0.021697632	0.586703013 Hartree
73	BD*(2)C9-C10		0.342666406	0.047370624 Hartree
74	BD*(1)C9-C14		0.020444385	0.433782005 Hartree
75	BD*(1)C10-C11		0.013493258	0.593709574 Hartree
76	BD*(1)C10-H13		0.013037672	0.474649957 Hartree
77	BD*(1)C11-H12		0.014020276	0.485444309 Hartree
78	BD*(1)C14-C15		0.025721883	0.378071433 Hartree
79	BD*(1)C14-H25		0.012105846	0.450214623 Hartree
80	BD*(1)C14-H26		0.012805004	0.447489077 Hartree
81	BD*(1)C15-C16		0.013087881	0.391666942 Hartree
82	BD*(1)C15-C20		0.014948118	0.392484692 Hartree
83	BD*(1)C15-H24		0.019902109	0.460878499 Hartree
84	BD*(1)C16-H17		0.005474173	0.459276543 Hartree
85	BD*(1)C16-H18		0.006057667	0.457486661 Hartree
86	BD*(1)C16-H19		0.008761661	0.451439403 Hartree
87	BD*(1)C20-H21		0.005576159	0.461137419 Hartree
88	BD*(1)C20-H22		0.008707807	0.452064108 Hartree
89	BD*(1)C20-H23		0.006541999	0.471502233 Hartree
90	BD*(1)C29-O30		0.102016949	0.352238527 Hartree
91	BD*(1)C29-O32		0.022809293	0.604958899 Hartree
92	BD*(2)C29-O32		0.214340100	0.011957181 Hartree
93	BD*(1)O30-H31		0.015616820	0.388903286 Hartree
94	RY(1)C1	94	0.006128412	1.123480428 Hartree
95	RY(2)C1	95	0.001823139	0.911098677 Hartree
96	RY(3)C1	96	0.001063804	1.219941196 Hartree
97	RY(4)C1	97	0.000470064	1.902335322 Hartree
98	RY(5)C1	98	0.000381049	2.044076349 Hartree
99	RY(6)C1	99	0.000238710	1.905317529 Hartree
100	RY(7)C1	100	0.000156661	2.026610919 Hartree
101	RY(8)C1	101	0.000100444	1.923701400 Hartree
102	RY(9)C1	102	0.000044559	2.130473043 Hartree
103	RY(10)C1	103	0.000025925	4.116698049 Hartree
104	RY(1)C2	104	0.002557716	0.809394188 Hartree
105	RY(2)C2	105	0.001650947	0.868484008 Hartree
106	RY(3)C2	106	0.000361188	1.276096792 Hartree
107	RY(4)C2	107	0.000145233	1.501494069 Hartree
108	RY(5)C2	108	0.000055197	1.745400302 Hartree
109	RY(6)C2	109	0.000047836	1.818104640 Hartree
110	RY(7)C2	110	0.000006963	2.061575031 Hartree
111	RY(8)C2	111	0.000004392	1.936258167 Hartree
112	RY(9)C2	112	0.000001693	3.490461914 Hartree
113	RY(10)C2	113	0.000002423	2.297753559 Hartree
114	RY(1)H3	114	0.000914313	0.660635337 Hartree
115	RY(1)H4	115	0.001214244	0.700999151 Hartree
116	RY(1)H5	116	0.000880252	0.660746723 Hartree
117	RY(1)C6	117	0.005148176	1.292924844 Hartree
118	RY(2)C6	118	0.003545908	1.062054863 Hartree
119	RY(3)C6	119	0.002332653	0.922430367 Hartree
120	RY(4)C6	120	0.000767263	1.448250225 Hartree
121	RY(5)C6	121	0.000655252	1.688163560 Hartree
122	RY(6)C6	122	0.000211379	2.379692573 Hartree
123	RY(7)C6	123	0.000145142	1.899641950 Hartree
124	RY(8)C6	124	0.000055546	3.966503789 Hartree
125	RY(9)C6	125	0.000023354	2.659617182 Hartree
126	RY(10)C6	126	0.000005284	2.250523787 Hartree
127	RY(1)C7	127	0.004669906	1.273804216 Hartree
128	RY(2)C7	128	0.002331074	0.784892193 Hartree
129	RY(3)C7	129	0.000657494	1.884541371 Hartree
130	RY(4)C7	130	0.000544932	0.759792108 Hartree
131	RY(5)C7	131	0.000177548	1.102205492 Hartree
132	RY(6)C7	132	0.000085407	2.400182600 Hartree
133	RY(7)C7	133	0.000042901	4.061544769 Hartree
134	RY(8)C7	134	0.000009642	2.148159723 Hartree
135	RY(9)C7	135	0.000006016	1.893936404 Hartree
136	RY(10)C7	136	0.000001486	2.347933302 Hartree
137	RY(1)C8	137	0.004424861	1.284006534 Hartree
138	RY(2)C8	138	0.002335026	0.805512880 Hartree
139	RY(3)C8	139	0.000619206	1.859364624 Hartree
140	RY(4)C8	140	0.000485812	0.792425406 Hartree
141	RY(5)C8	141	0.000187909	1.183338243 Hartree
142	RY(6)C8	142	0.000082657	2.475414586 Hartree
143	RY(7)C8	143	0.000037277	3.953702053 Hartree
144	RY(8)C8	144	0.000013397	1.913488683 Hartree
145	RY(9)C8	145	0.000007617	2.096021683 Hartree
146	RY(10)C8	146	0.000001996	2.333012876 Hartree
147	RY(1)C9	147	0.005257213	1.310514879 Hartree
148	RY(2)C9	148	0.003240548	1.062074623 Hartree
149	RY(3)C9	149	0.002221283	0.922876752 Hartree
150	RY(4)C9	150	0.000646173	1.938019776 Hartree
151	RY(5)C9	151	0.000412024	1.300118623 Hartree
152	RY(6)C9	152	0.000230356	2.358052790 Hartree
153	RY(7)C9	153	0.000129446	1.755873651 Hartree
154	RY(8)C9	154	0.000068812	3.741211950 Hartree
155	RY(9)C9	155	0.000022516	2.847233238 Hartree
156	RY(10)C9	156	0.000006871	2.275709035 Hartree
157	RY(1)C10	157	0.004611196	1.284246967 Hartree
158	RY(2)C10	158	0.002290314	0.792211025 Hartree
159	RY(3)C10	159	0.000621949	1.960403727 Hartree
160	RY(4)C10	160	0.000489606	0.717154840 Hartree
161	RY(5)C10	161	0.000186538	1.188774041 Hartree
162	RY(6)C10	162	0.000085887	2.365368658 Hartree
163	RY(7)C10	163	0.000041649	4.072070391 Hartree
164	RY(8)C10	164	0.000013318	1.852353514 Hartree
165	RY(9)C10	165	0.000007323	2.201147898 Hartree
166	RY(10)C10	166	0.000003117	2.304007333 Hartree
167	RY(1)C11	167	0.004308036	1.275284868 Hartree
168	RY(2)C11	168	0.002627487	0.808700626 Hartree
169	RY(3)C11	169	0.000674799	1.710562594 Hartree
170	RY(4)C11	170	0.000487907	0.953151903 Hartree
171	RY(5)C11	171	0.000190915	1.166471636 Hartree
172	RY(6)C11	172	0.000086504	2.482398466 Hartree
173	RY(7)C11	173	0.000038003	3.931746715 Hartree
174	RY(8)C11	174	0.000025307	2.318010638 Hartree
175	RY(9)C11	175	0.000014005	1.797219278 Hartree
176	RY(10)C11	176	0.000001946	2.309126287 Hartree
177	RY(1)H12	177	0.001582579	0.641417343 Hartree
178	RY(1)H13	178	0.001005212	0.598120849 Hartree
179	RY(1)C14	179	0.005496261	1.108399989 Hartree
180	RY(2)C14	180	0.002370101	0.971348986 Hartree
181	RY(3)C14	181	0.000536967	1.213987098 Hartree
182	RY(4)C14	182	0.000411421	1.749383082 Hartree
183	RY(5)C14	183	0.000242390	1.941741135 Hartree
184	RY(6)C14	184	0.000075229	1.515597520 Hartree
185	RY(7)C14	185	0.000029956	2.284579787 Hartree
186	RY(8)C14	186	0.000014765	2.855145623 Hartree
187	RY(9)C14	187	0.000007011	2.212335489 Hartree
188	RY(10)C14	188	0.000004512	2.963617998 Hartree
189	RY(1)C15	189	0.002928530	1.176760544 Hartree
190	RY(2)C15	190	0.001839604	0.924976522 Hartree
191	RY(3)C15	191	0.001227949	0.928868609 Hartree
192	RY(4)C15	192	0.000360775	1.989044254 Hartree
193	RY(5)C15	193	0.000301653	1.953405630 Hartree
194	RY(6)C15	194	0.000162210	2.209276923 Hartree
195	RY(7)C15	195	0.000153653	2.248371113 Hartree
196	RY(8)C15	196	0.000118595	2.197022774 Hartree
197	RY(9)C15	197	0.000040660	1.873547248 Hartree
198	RY(10)C15	198	0.000003232	3.428855729 Hartree
199	RY(1)C16	199	0.002384876	0.919159172 Hartree
200	RY(2)C16	200	0.001842183	0.948503061 Hartree
201	RY(3)C16	201	0.000357286	1.380637244 Hartree
202	RY(4)C16	202	0.000080258	0.961714517 Hartree
203	RY(5)C16	203	0.000010576	1.849588087 Hartree
204	RY(6)C16	204	0.000009764	1.817551129 Hartree
205	RY(7)C16	205	0.000001699	1.992678292 Hartree
206	RY(8)C16	206	0.000002688	2.244315535 Hartree
207	RY(9)C16	207	0.000001213	1.989718049 Hartree
208	RY(10)C16	208	0.000000135	3.725955954 Hartree
209	RY(1)H17	209	0.000853005	0.668887410 Hartree
210	RY(1)H18	210	0.000881516	0.675041038 Hartree
211	RY(1)H19	211	0.001207970	0.681156847 Hartree
212	RY(1)C20	212	0.002264896	0.917213553 Hartree
213	RY(2)C20	213	0.001968219	0.933996424 Hartree
214	RY(3)C20	214	0.000385849	1.346279511 Hartree
215	RY(4)C20	215	0.000099111	0.918811033 Hartree
216	RY(5)C20	216	0.000020549	1.868085181 Hartree
217	RY(6)C20	217	0.000011294	1.970807973 Hartree
218	RY(7)C20	218	0.000006300	1.895530188 Hartree
219	RY(8)C20	219	0.000004237	2.050184141 Hartree
220	RY(9)C20	220	0.000001722	2.252940996 Hartree
221	RY(10)C20	221	0.000000541	3.677794289 Hartree
222	RY(1)H21	222	0.000841079	0.673927220 Hartree
223	RY(1)H22	223	0.001267163	0.684589546 Hartree
224	RY(1)H23	224	0.000872974	0.725378608 Hartree
225	RY(1)H24	225	0.002061599	0.695206563 Hartree
226	RY(1)H25	226	0.001398989	0.688589654 Hartree
227	RY(1)H26	227	0.001641060	0.695707823 Hartree
228	RY(1)H27	228	0.001075881	0.596867559 Hartree
229	RY(1)H28	229	0.001021053	0.594641563 Hartree
230	RY(1)C29	230	0.021610942	0.779295489 Hartree
231	RY(2)C29	231	0.008973892	1.422253469 Hartree
232	RY(3)C29	232	0.003283947	2.128488790 Hartree
233	RY(4)C29	233	0.002696668	1.987610987 Hartree
234	RY(5)C29	234	0.002181903	0.942806251 Hartree
235	RY(6)C29	235	0.001162678	2.304974118 Hartree
236	RY(7)C29	236	0.000776673	1.192697188 Hartree
237	RY(8)C29	237	0.000241725	3.681350566 Hartree
238	RY(9)C29	238	0.000125589	1.791778658 Hartree
239	RY(10)C29	239	0.000015140	2.230326650 Hartree
240	RY(1)O30	240	0.001291963	1.480244466 Hartree
241	RY(2)O30	241	0.000672312	1.008707278 Hartree
242	RY(3)O30	242	0.000465263	1.837015197 Hartree
243	RY(4)O30	243	0.000058373	1.297662973 Hartree
244	RY(5)O30	244	0.000020676	1.997066916 Hartree
245	RY(6)O30	245	0.000015890	1.812756096 Hartree
246	RY(7)O30	246	0.000008321	3.088983950 Hartree
247	RY(8)O30	247	0.000002497	2.117018625 Hartree
248	RY(9)O30	248	0.000000781	1.882913954 Hartree
249	RY(10)O30	249	0.000001224	2.815903579 Hartree
250	RY(1)H31	250	0.003832673	0.641540794 Hartree
251	RY(1)O32	251	0.001902190	1.214410924 Hartree
252	RY(2)O32	252	0.000445924	1.092602482 Hartree
253	RY(3)O32	253	0.000137572	2.397224327 Hartree
254	RY(4)O32	254	0.000079118	1.436832643 Hartree
255	RY(5)O32	255	0.000040079	2.104988414 Hartree
256	RY(6)O32	256	0.000026440	2.514436162 Hartree
257	RY(7)O32	257	0.000011033	1.838454126 Hartree
258	RY(8)O32	258	0.000003777	1.999659127 Hartree
259	RY(9)O32	259	0.000001346	2.203115895 Hartree
260	RY(10)O32	260	0.000001175	2.730288752 Hartree
261	RY(1)H33	261	0.001867745	0.670605038 Hartree

Quote

... A MOLECULAR SYSTEM ... (PASSES) ... FROM ONE STATE OF EQUILIBRIUM TO ANOTHER ... BY MEANS OF ALL POSSIBLE INTERMEDIATE PATHS, BUT THE PATH MOST ECONOMICAL OF ENERGY WILL BE THE MORE OFTEN TRAVELED. -- HENRY EYRING, 1945