WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₁₃H₂₀O
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-582.631914941 Hartree
Dipole Moment	2.8443 Debye
Server	batch (526845)
CPU time	1387.2 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	1.1434779	0.03814231711
b	0.3960055	0.01320932163
c	0.3378451	0.01126929951

Molecular Orbitals

Display Range		- / 250
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.12669 Hartree
2	-	2	-10.26920 Hartree
3	-	2	-10.20353 Hartree
4	-	2	-10.20154 Hartree
5	-	2	-10.20000 Hartree
6	-	2	-10.19048 Hartree
7	-	2	-10.18946 Hartree
8	-	2	-10.18543 Hartree
9	-	2	-10.18421 Hartree
10	-	2	-10.18037 Hartree
11	-	2	-10.17838 Hartree
12	-	2	-10.17775 Hartree
13	-	2	-10.17269 Hartree
14	-	2	-10.17170 Hartree
15	-	2	-1.02543 Hartree
16	-	2	-0.85427 Hartree
17	-	2	-0.79514 Hartree
18	-	2	-0.78544 Hartree
19	-	2	-0.75498 Hartree
20	-	2	-0.73194 Hartree
21	-	2	-0.68737 Hartree
22	-	2	-0.68465 Hartree
23	-	2	-0.67193 Hartree
24	-	2	-0.62480 Hartree
25	-	2	-0.58158 Hartree
26	-	2	-0.55060 Hartree
27	-	2	-0.52885 Hartree
28	-	2	-0.49800 Hartree
29	-	2	-0.47649 Hartree
30	-	2	-0.46069 Hartree
31	-	2	-0.45926 Hartree
32	-	2	-0.45115 Hartree
33	-	2	-0.44022 Hartree
34	-	2	-0.43506 Hartree
35	-	2	-0.42257 Hartree
36	-	2	-0.41201 Hartree
37	-	2	-0.40426 Hartree
38	-	2	-0.39769 Hartree
39	-	2	-0.39264 Hartree
40	-	2	-0.38996 Hartree
41	-	2	-0.37900 Hartree
42	-	2	-0.37524 Hartree
43	-	2	-0.36164 Hartree
44	-	2	-0.35909 Hartree
45	-	2	-0.35594 Hartree
46	-	2	-0.35370 Hartree
47	-	2	-0.34562 Hartree
48	-	2	-0.31911 Hartree
49	-	2	-0.30944 Hartree
50	-	2	-0.30407 Hartree
51	-	2	-0.26043 Hartree
52	-	2	-0.24091 Hartree
53	-	2	-0.23389 Hartree
54	-	0	-0.04745 Hartree
55	-	0	0.02550 Hartree
56	-	0	0.06570 Hartree
57	-	0	0.08432 Hartree
58	-	0	0.10339 Hartree
59	-	0	0.11589 Hartree
60	-	0	0.11954 Hartree
61	-	0	0.12418 Hartree
62	-	0	0.12927 Hartree
63	-	0	0.13846 Hartree
64	-	0	0.14689 Hartree
65	-	0	0.15258 Hartree
66	-	0	0.15504 Hartree
67	-	0	0.15980 Hartree
68	-	0	0.16986 Hartree
69	-	0	0.17249 Hartree
70	-	0	0.18126 Hartree
71	-	0	0.18673 Hartree
72	-	0	0.18994 Hartree
73	-	0	0.19511 Hartree
74	-	0	0.20183 Hartree
75	-	0	0.20943 Hartree
76	-	0	0.21042 Hartree
77	-	0	0.23128 Hartree
78	-	0	0.23633 Hartree
79	-	0	0.24022 Hartree
80	-	0	0.24376 Hartree
81	-	0	0.25429 Hartree
82	-	0	0.26835 Hartree
83	-	0	0.27381 Hartree
84	-	0	0.28191 Hartree
85	-	0	0.30667 Hartree
86	-	0	0.31905 Hartree
87	-	0	0.34862 Hartree
88	-	0	0.37501 Hartree
89	-	0	0.39833 Hartree
90	-	0	0.43747 Hartree
91	-	0	0.48472 Hartree
92	-	0	0.50126 Hartree
93	-	0	0.51054 Hartree
94	-	0	0.52058 Hartree
95	-	0	0.52340 Hartree
96	-	0	0.54210 Hartree
97	-	0	0.54635 Hartree
98	-	0	0.55050 Hartree
99	-	0	0.56717 Hartree
100	-	0	0.58344 Hartree
101	-	0	0.58782 Hartree
102	-	0	0.59869 Hartree
103	-	0	0.61478 Hartree
104	-	0	0.62110 Hartree
105	-	0	0.63256 Hartree
106	-	0	0.63324 Hartree
107	-	0	0.65371 Hartree
108	-	0	0.67429 Hartree
109	-	0	0.68301 Hartree
110	-	0	0.69575 Hartree
111	-	0	0.70118 Hartree
112	-	0	0.70686 Hartree
113	-	0	0.72756 Hartree
114	-	0	0.73428 Hartree
115	-	0	0.73919 Hartree
116	-	0	0.74364 Hartree
117	-	0	0.76117 Hartree
118	-	0	0.78435 Hartree
119	-	0	0.79482 Hartree
120	-	0	0.81685 Hartree
121	-	0	0.81980 Hartree
122	-	0	0.82829 Hartree
123	-	0	0.83606 Hartree
124	-	0	0.84751 Hartree
125	-	0	0.85151 Hartree
126	-	0	0.86234 Hartree
127	-	0	0.87171 Hartree
128	-	0	0.88440 Hartree
129	-	0	0.88720 Hartree
130	-	0	0.89556 Hartree
131	-	0	0.89744 Hartree
132	-	0	0.90848 Hartree
133	-	0	0.91543 Hartree
134	-	0	0.91809 Hartree
135	-	0	0.91863 Hartree
136	-	0	0.93005 Hartree
137	-	0	0.93417 Hartree
138	-	0	0.94322 Hartree
139	-	0	0.95978 Hartree
140	-	0	0.96684 Hartree
141	-	0	0.97208 Hartree
142	-	0	0.97403 Hartree
143	-	0	0.99211 Hartree
144	-	0	0.99692 Hartree
145	-	0	1.01108 Hartree
146	-	0	1.02024 Hartree
147	-	0	1.03185 Hartree
148	-	0	1.05004 Hartree
149	-	0	1.07383 Hartree
150	-	0	1.10058 Hartree
151	-	0	1.13217 Hartree
152	-	0	1.16113 Hartree
153	-	0	1.17620 Hartree
154	-	0	1.19952 Hartree
155	-	0	1.23927 Hartree
156	-	0	1.26158 Hartree
157	-	0	1.30531 Hartree
158	-	0	1.33770 Hartree
159	-	0	1.36048 Hartree
160	-	0	1.37221 Hartree
161	-	0	1.40227 Hartree
162	-	0	1.42331 Hartree
163	-	0	1.43596 Hartree
164	-	0	1.46307 Hartree
165	-	0	1.48945 Hartree
166	-	0	1.50291 Hartree
167	-	0	1.52522 Hartree
168	-	0	1.56008 Hartree
169	-	0	1.59427 Hartree
170	-	0	1.64692 Hartree
171	-	0	1.65760 Hartree
172	-	0	1.67379 Hartree
173	-	0	1.71205 Hartree
174	-	0	1.72368 Hartree
175	-	0	1.74329 Hartree
176	-	0	1.75892 Hartree
177	-	0	1.78381 Hartree
178	-	0	1.80879 Hartree
179	-	0	1.81839 Hartree
180	-	0	1.82578 Hartree
181	-	0	1.84386 Hartree
182	-	0	1.85677 Hartree
183	-	0	1.87088 Hartree
184	-	0	1.88533 Hartree
185	-	0	1.89711 Hartree
186	-	0	1.91465 Hartree
187	-	0	1.92341 Hartree
188	-	0	1.92444 Hartree
189	-	0	1.94517 Hartree
190	-	0	1.95766 Hartree
191	-	0	1.98034 Hartree
192	-	0	2.00269 Hartree
193	-	0	2.01200 Hartree
194	-	0	2.02420 Hartree
195	-	0	2.05069 Hartree
196	-	0	2.09485 Hartree
197	-	0	2.10472 Hartree
198	-	0	2.11128 Hartree
199	-	0	2.12692 Hartree
200	-	0	2.14700 Hartree
201	-	0	2.16617 Hartree
202	-	0	2.18439 Hartree
203	-	0	2.19298 Hartree
204	-	0	2.22454 Hartree
205	-	0	2.23472 Hartree
206	-	0	2.25188 Hartree
207	-	0	2.26709 Hartree
208	-	0	2.27941 Hartree
209	-	0	2.28765 Hartree
210	-	0	2.31119 Hartree
211	-	0	2.34455 Hartree
212	-	0	2.36234 Hartree
213	-	0	2.37291 Hartree
214	-	0	2.38963 Hartree
215	-	0	2.39903 Hartree
216	-	0	2.40845 Hartree
217	-	0	2.41758 Hartree
218	-	0	2.43861 Hartree
219	-	0	2.45860 Hartree
220	-	0	2.50225 Hartree
221	-	0	2.55605 Hartree
222	-	0	2.61868 Hartree
223	-	0	2.63165 Hartree
224	-	0	2.64594 Hartree
225	-	0	2.68451 Hartree
226	-	0	2.69498 Hartree
227	-	0	2.71898 Hartree
228	-	0	2.73086 Hartree
229	-	0	2.76078 Hartree
230	-	0	2.80484 Hartree
231	-	0	2.87175 Hartree
232	-	0	2.93877 Hartree
233	-	0	2.95877 Hartree
234	-	0	2.98748 Hartree
235	-	0	3.07022 Hartree
236	-	0	3.13974 Hartree
237	-	0	3.96520 Hartree
238	-	0	4.12609 Hartree
239	-	0	4.18371 Hartree
240	-	0	4.18681 Hartree
241	-	0	4.21758 Hartree
242	-	0	4.23224 Hartree
243	-	0	4.32173 Hartree
244	-	0	4.33623 Hartree
245	-	0	4.37968 Hartree
246	-	0	4.40819 Hartree
247	-	0	4.52700 Hartree
248	-	0	4.54158 Hartree
249	-	0	4.58711 Hartree
250	-	0	4.75484 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.03791
2	C	-0.45410
3	C	-0.48559
4	C	-0.21736
5	C	-0.01710
6	C	-0.30389
7	C	-0.11520
8	C	-0.34754
9	C	0.54764
10	C	-0.76644
11	H	0.24815
12	H	0.25612
13	H	0.24808
14	O	-0.55639
15	H	0.22694
16	H	0.24931
17	H	0.25367
18	C	-0.69330
19	H	0.23935
20	H	0.24443
21	H	0.23773
22	H	0.22717
23	H	0.24214
24	H	0.24868
25	H	0.23494
26	H	0.24038
27	C	-0.69062
28	H	0.23896
29	H	0.23496
30	H	0.24012
31	C	-0.67559
32	H	0.23843
33	H	0.23492
34	H	0.22890

Natural Atomic Orbitals

Display Range		- / 250
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999993453	-10.201473214 Hartree
2	C1 Val(2s)	0.912869626	-0.119114963 Hartree
3	C1 Ryd(3s)	0.000346897	1.987073288 Hartree
4	C1 Ryd(4s)	0.000029689	4.163102856 Hartree
5	C1 Val(2p)	1.038597181	-0.051017550 Hartree
6	C1 Ryd(3p)	0.002122264	0.897331381 Hartree
7	C1 Val(2p)	1.027050199	-0.049675969 Hartree
8	C1 Ryd(3p)	0.002822467	0.931275370 Hartree
9	C1 Val(2p)	1.047423366	-0.050724565 Hartree
10	C1 Ryd(3p)	0.002960786	0.933547561 Hartree
11	C1 Ryd(3d)	0.000766471	2.204751513 Hartree
12	C1 Ryd(3d)	0.000572662	2.088488713 Hartree
13	C1 Ryd(3d)	0.000653134	2.134492931 Hartree
14	C1 Ryd(3d)	0.000749603	2.226035235 Hartree
15	C1 Ryd(3d)	0.000949862	2.309953067 Hartree
16	C2 Cor(1s)	1.999994107	-10.180333403 Hartree
17	C2 Val(2s)	1.025543031	-0.148083887 Hartree
18	C2 Ryd(3s)	0.000891520	1.539427881 Hartree
19	C2 Ryd(4s)	0.000036104	4.285377992 Hartree
20	C2 Val(2p)	1.071006646	-0.048124175 Hartree
21	C2 Ryd(3p)	0.002348148	0.710276648 Hartree
22	C2 Val(2p)	1.145935591	-0.061801128 Hartree
23	C2 Ryd(3p)	0.003268873	0.845616544 Hartree
24	C2 Val(2p)	1.197796313	-0.072752728 Hartree
25	C2 Ryd(3p)	0.003104938	0.819356165 Hartree
26	C2 Ryd(3d)	0.001051304	2.171997403 Hartree
27	C2 Ryd(3d)	0.000396753	2.024250816 Hartree
28	C2 Ryd(3d)	0.000428017	2.027157924 Hartree
29	C2 Ryd(3d)	0.000703964	2.140109371 Hartree
30	C2 Ryd(3d)	0.001596902	2.214233052 Hartree
31	C3 Cor(1s)	1.999994006	-10.184166783 Hartree
32	C3 Val(2s)	1.033992018	-0.149817787 Hartree
33	C3 Ryd(3s)	0.000502147	1.451640391 Hartree
34	C3 Ryd(4s)	0.000037778	4.351311436 Hartree
35	C3 Val(2p)	1.171791947	-0.063415818 Hartree
36	C3 Ryd(3p)	0.002801326	0.716282459 Hartree
37	C3 Val(2p)	1.052389919	-0.040843431 Hartree
38	C3 Ryd(3p)	0.002321171	0.672642023 Hartree
39	C3 Val(2p)	1.215814777	-0.075451156 Hartree
40	C3 Ryd(3p)	0.001825566	0.791647377 Hartree
41	C3 Ryd(3d)	0.000809038	2.257888594 Hartree
42	C3 Ryd(3d)	0.000926546	2.103724187 Hartree
43	C3 Ryd(3d)	0.000559928	2.011468043 Hartree
44	C3 Ryd(3d)	0.000664374	2.090156337 Hartree
45	C3 Ryd(3d)	0.001159581	2.148381960 Hartree
46	C4 Cor(1s)	1.999996440	-10.177740673 Hartree
47	C4 Val(2s)	0.956738775	-0.077189980 Hartree
48	C4 Ryd(3s)	0.000759236	1.089196984 Hartree
49	C4 Ryd(4s)	0.000067859	4.214722799 Hartree
50	C4 Val(2p)	1.091830556	0.008413243 Hartree
51	C4 Ryd(3p)	0.002409591	0.712051474 Hartree
52	C4 Val(2p)	1.134780165	-0.025423173 Hartree
53	C4 Ryd(3p)	0.003979040	1.083119539 Hartree
54	C4 Val(2p)	1.021155573	-0.088296170 Hartree
55	C4 Ryd(3p)	0.001935865	0.653170741 Hartree
56	C4 Ryd(3d)	0.000920930	2.330212377 Hartree
57	C4 Ryd(3d)	0.000834975	2.043309983 Hartree
58	C4 Ryd(3d)	0.000183693	1.878118304 Hartree
59	C4 Ryd(3d)	0.001016942	2.343981013 Hartree
60	C4 Ryd(3d)	0.000753540	2.167128770 Hartree
61	C5 Cor(1s)	1.999996445	-10.190431967 Hartree
62	C5 Val(2s)	0.887113066	-0.060201120 Hartree
63	C5 Ryd(3s)	0.000952024	1.051939170 Hartree
64	C5 Ryd(4s)	0.000054016	4.327266911 Hartree
65	C5 Val(2p)	1.083559115	0.003332572 Hartree
66	C5 Ryd(3p)	0.003408687	0.958048386 Hartree
67	C5 Val(2p)	1.021517294	-0.005005677 Hartree
68	C5 Ryd(3p)	0.003567028	1.140198623 Hartree
69	C5 Val(2p)	1.010505844	-0.083232440 Hartree
70	C5 Ryd(3p)	0.003049384	0.735680012 Hartree
71	C5 Ryd(3d)	0.000782284	2.368972906 Hartree
72	C5 Ryd(3d)	0.000870257	2.065090755 Hartree
73	C5 Ryd(3d)	0.000243674	1.978133764 Hartree
74	C5 Ryd(3d)	0.000868825	2.412803197 Hartree
75	C5 Ryd(3d)	0.000607554	2.217754242 Hartree
76	C6 Cor(1s)	1.999993369	-10.199951065 Hartree
77	C6 Val(2s)	0.963989810	-0.123806958 Hartree
78	C6 Ryd(3s)	0.001237564	1.720505905 Hartree
79	C6 Ryd(4s)	0.000035409	4.363837781 Hartree
80	C6 Val(2p)	1.054491767	-0.051728751 Hartree
81	C6 Ryd(3p)	0.004816287	0.894614948 Hartree
82	C6 Val(2p)	1.058703677	-0.054877872 Hartree
83	C6 Ryd(3p)	0.002135384	0.811677548 Hartree
84	C6 Val(2p)	1.209370477	-0.088494543 Hartree
85	C6 Ryd(3p)	0.005010649	1.048463622 Hartree
86	C6 Ryd(3d)	0.000804485	2.253005168 Hartree
87	C6 Ryd(3d)	0.000549381	2.131437293 Hartree
88	C6 Ryd(3d)	0.000504133	1.998074576 Hartree
89	C6 Ryd(3d)	0.000805419	2.252601783 Hartree
90	C6 Ryd(3d)	0.001444473	2.279678239 Hartree
91	C7 Cor(1s)	1.999995428	-10.203479386 Hartree
92	C7 Val(2s)	0.974952634	-0.105843418 Hartree
93	C7 Ryd(3s)	0.002422324	1.146327959 Hartree
94	C7 Ryd(4s)	0.000065054	4.335689161 Hartree
95	C7 Val(2p)	1.046712302	0.001725766 Hartree
96	C7 Ryd(3p)	0.004692299	0.860943835 Hartree
97	C7 Val(2p)	0.880882808	-0.102494653 Hartree
98	C7 Ryd(3p)	0.002379585	0.743863330 Hartree
99	C7 Val(2p)	1.194991099	-0.052786009 Hartree
100	C7 Ryd(3p)	0.004379086	1.079740361 Hartree
101	C7 Ryd(3d)	0.000709664	2.005640220 Hartree
102	C7 Ryd(3d)	0.000791164	2.351448741 Hartree
103	C7 Ryd(3d)	0.000306060	1.861352339 Hartree
104	C7 Ryd(3d)	0.000677140	2.366283211 Hartree
105	C7 Ryd(3d)	0.001246066	2.199823131 Hartree
106	C8 Cor(1s)	1.999996332	-10.189441820 Hartree
107	C8 Val(2s)	0.998962961	-0.110313574 Hartree
108	C8 Ryd(3s)	0.001298438	1.052000303 Hartree
109	C8 Ryd(4s)	0.000087969	4.223762681 Hartree
110	C8 Val(2p)	1.084897901	-0.016831543 Hartree
111	C8 Ryd(3p)	0.003167655	0.789626491 Hartree
112	C8 Val(2p)	1.061013738	-0.111135931 Hartree
113	C8 Ryd(3p)	0.000973808	0.658767859 Hartree
114	C8 Val(2p)	1.189433173	-0.050923867 Hartree
115	C8 Ryd(3p)	0.004303142	1.091320293 Hartree
116	C8 Ryd(3d)	0.000349769	1.962029279 Hartree
117	C8 Ryd(3d)	0.000821717	2.366047780 Hartree
118	C8 Ryd(3d)	0.000369023	1.847417519 Hartree
119	C8 Ryd(3d)	0.000700627	2.341497370 Hartree
120	C8 Ryd(3d)	0.001166112	2.210563940 Hartree
121	C9 Cor(1s)	1.999996063	-10.269164778 Hartree
122	C9 Val(2s)	0.857381089	-0.103214799 Hartree
123	C9 Ryd(3s)	0.004106498	1.249088929 Hartree
124	C9 Ryd(4s)	0.000197130	3.764004041 Hartree
125	C9 Val(2p)	1.002748470	-0.011661533 Hartree
126	C9 Ryd(3p)	0.004518832	0.871846546 Hartree
127	C9 Val(2p)	0.753443043	-0.099816401 Hartree
128	C9 Ryd(3p)	0.001872823	0.631416145 Hartree
129	C9 Val(2p)	0.802286990	0.052035350 Hartree
130	C9 Ryd(3p)	0.018174613	0.817665792 Hartree
131	C9 Ryd(3d)	0.000529112	1.901962389 Hartree
132	C9 Ryd(3d)	0.003308087	2.493124984 Hartree
133	C9 Ryd(3d)	0.001808828	2.136166075 Hartree
134	C9 Ryd(3d)	0.000495949	2.230403019 Hartree
135	C9 Ryd(3d)	0.001488364	2.404393233 Hartree
136	C10 Cor(1s)	1.999994403	-10.185390656 Hartree
137	C10 Val(2s)	1.138625177	-0.204685719 Hartree
138	C10 Ryd(3s)	0.000256225	1.359852746 Hartree
139	C10 Ryd(4s)	0.000021129	4.175530158 Hartree
140	C10 Val(2p)	1.170245438	-0.082234746 Hartree
141	C10 Ryd(3p)	0.001457654	0.614391345 Hartree
142	C10 Val(2p)	1.236455634	-0.095622374 Hartree
143	C10 Ryd(3p)	0.000141155	0.627241255 Hartree
144	C10 Val(2p)	1.213486725	-0.086546787 Hartree
145	C10 Ryd(3p)	0.001628098	0.621876198 Hartree
146	C10 Ryd(3d)	0.000162337	1.769680104 Hartree
147	C10 Ryd(3d)	0.001125818	2.210916374 Hartree
148	C10 Ryd(3d)	0.001330300	2.145637365 Hartree
149	C10 Ryd(3d)	0.001268220	2.184613820 Hartree
150	C10 Ryd(3d)	0.000245607	1.919082146 Hartree
151	H11 Val(1s)	0.751096701	0.083597664 Hartree
152	H11 Ryd(2s)	0.000757217	0.656166076 Hartree
153	H12 Val(1s)	0.742280249	0.111147240 Hartree
154	H12 Ryd(2s)	0.001599553	0.651312290 Hartree
155	H13 Val(1s)	0.751156062	0.083649598 Hartree
156	H13 Ryd(2s)	0.000765163	0.656167176 Hartree
157	O14 Cor(1s)	1.999997898	-19.126597511 Hartree
158	O14 Val(2s)	1.699675518	-0.651948272 Hartree
159	O14 Ryd(3s)	0.000416905	1.909699749 Hartree
160	O14 Ryd(4s)	0.000030658	3.618981629 Hartree
161	O14 Val(2p)	1.879196025	-0.242194380 Hartree
162	O14 Ryd(3p)	0.002700378	1.201471190 Hartree
163	O14 Val(2p)	1.372656996	-0.228413908 Hartree
164	O14 Ryd(3p)	0.000437763	1.037826834 Hartree
165	O14 Val(2p)	1.589014529	-0.265953512 Hartree
166	O14 Ryd(3p)	0.000237297	1.259212072 Hartree
167	O14 Ryd(3d)	0.000112963	1.843172285 Hartree
168	O14 Ryd(3d)	0.003200674	2.164943966 Hartree
169	O14 Ryd(3d)	0.003649122	2.054827414 Hartree
170	O14 Ryd(3d)	0.000150247	1.874886771 Hartree
171	O14 Ryd(3d)	0.004910979	2.588983677 Hartree
172	H15 Val(1s)	0.771981234	0.092264764 Hartree
173	H15 Ryd(2s)	0.001083182	0.616271367 Hartree
174	H16 Val(1s)	0.748304692	0.114279993 Hartree
175	H16 Ryd(2s)	0.002383828	0.689379686 Hartree
176	H17 Val(1s)	0.744176305	0.095712554 Hartree
177	H17 Ryd(2s)	0.002150581	0.714228990 Hartree
178	C18 Cor(1s)	1.999994416	-10.178342055 Hartree
179	C18 Val(2s)	1.100276662	-0.175992560 Hartree
180	C18 Ryd(3s)	0.000243373	1.319731793 Hartree
181	C18 Ryd(4s)	0.000023492	4.267455606 Hartree
182	C18 Val(2p)	1.208828655	-0.072352949 Hartree
183	C18 Ryd(3p)	0.001939722	0.650060588 Hartree
184	C18 Val(2p)	1.135622849	-0.058973334 Hartree
185	C18 Ryd(3p)	0.001442910	0.629451194 Hartree
186	C18 Val(2p)	1.240347198	-0.082850033 Hartree
187	C18 Ryd(3p)	0.000342735	0.653712751 Hartree
188	C18 Ryd(3d)	0.001094328	2.233391308 Hartree
189	C18 Ryd(3d)	0.001430159	2.161315287 Hartree
190	C18 Ryd(3d)	0.000200825	1.806300097 Hartree
191	C18 Ryd(3d)	0.000515447	2.069577267 Hartree
192	C18 Ryd(3d)	0.000997839	2.123570450 Hartree
193	H19 Val(1s)	0.759766282	0.105446584 Hartree
194	H19 Ryd(2s)	0.000887693	0.676580007 Hartree
195	H20 Val(1s)	0.754564528	0.102970197 Hartree
196	H20 Ryd(2s)	0.001002097	0.715013123 Hartree
197	H21 Val(1s)	0.760988394	0.095357793 Hartree
198	H21 Ryd(2s)	0.001285005	0.678287061 Hartree
199	H22 Val(1s)	0.771550687	0.108790677 Hartree
200	H22 Ryd(2s)	0.001276586	0.623042358 Hartree
201	H23 Val(1s)	0.756415054	0.100652522 Hartree
202	H23 Ryd(2s)	0.001440500	0.708825844 Hartree
203	H24 Val(1s)	0.750085089	0.105761689 Hartree
204	H24 Ryd(2s)	0.001230749	0.662839317 Hartree
205	H25 Val(1s)	0.763483761	0.103135593 Hartree
206	H25 Ryd(2s)	0.001574011	0.692818119 Hartree
207	H26 Val(1s)	0.758164653	0.106690884 Hartree
208	H26 Ryd(2s)	0.001455478	0.678862176 Hartree
209	C27 Cor(1s)	1.999994386	-10.171664701 Hartree
210	C27 Val(2s)	1.094487394	-0.172938030 Hartree
211	C27 Ryd(3s)	0.000621050	1.454562787 Hartree
212	C27 Ryd(4s)	0.000019259	4.163082177 Hartree
213	C27 Val(2p)	1.250195666	-0.080830131 Hartree
214	C27 Ryd(3p)	0.002162616	0.779175859 Hartree
215	C27 Val(2p)	1.245722400	-0.078812402 Hartree
216	C27 Ryd(3p)	0.002139412	0.762341316 Hartree
217	C27 Val(2p)	1.089303405	-0.052065738 Hartree
218	C27 Ryd(3p)	0.001643932	0.589756382 Hartree
219	C27 Ryd(3d)	0.001125184	2.108921192 Hartree
220	C27 Ryd(3d)	0.000509233	1.962988944 Hartree
221	C27 Ryd(3d)	0.000888188	2.069875695 Hartree
222	C27 Ryd(3d)	0.000867232	2.033659130 Hartree
223	C27 Ryd(3d)	0.000937404	2.193955326 Hartree
224	H28 Val(1s)	0.760113219	0.109924098 Hartree
225	H28 Ryd(2s)	0.000929551	0.735640311 Hartree
226	H29 Val(1s)	0.764066994	0.102429259 Hartree
227	H29 Ryd(2s)	0.000969762	0.686525155 Hartree
228	H30 Val(1s)	0.759044329	0.109193552 Hartree
229	H30 Ryd(2s)	0.000830801	0.720827590 Hartree
230	C31 Cor(1s)	1.999994327	-10.172650135 Hartree
231	C31 Val(2s)	1.093779846	-0.173450301 Hartree
232	C31 Ryd(3s)	0.000539968	1.460452531 Hartree
233	C31 Ryd(4s)	0.000021214	4.178378156 Hartree
234	C31 Val(2p)	1.227875751	-0.075839433 Hartree
235	C31 Ryd(3p)	0.002166139	0.730941251 Hartree
236	C31 Val(2p)	1.137841209	-0.061639142 Hartree
237	C31 Ryd(3p)	0.001805386	0.645494850 Hartree
238	C31 Val(2p)	1.205080994	-0.073673085 Hartree
239	C31 Ryd(3p)	0.002170374	0.706271121 Hartree
240	C31 Ryd(3d)	0.000862834	2.093552756 Hartree
241	C31 Ryd(3d)	0.000351611	1.942265428 Hartree
242	C31 Ryd(3d)	0.000489280	2.019574151 Hartree
243	C31 Ryd(3d)	0.001035368	2.112541387 Hartree
244	C31 Ryd(3d)	0.001572415	2.199222122 Hartree
245	H32 Val(1s)	0.760452831	0.108458931 Hartree
246	H32 Ryd(2s)	0.001121477	0.726604188 Hartree
247	H33 Val(1s)	0.764127713	0.101888970 Hartree
248	H33 Ryd(2s)	0.000951996	0.683192472 Hartree
249	H34 Val(1s)	0.770116500	0.098118404 Hartree
250	H34 Ryd(2s)	0.000981605	0.690085844 Hartree

Natural Hybrid Orbitals

Display Range		- / 250
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999993453	-10.201473214 Hartree
2	CR(1)C2 s(100.00%)	1.999994107	-10.180333403 Hartree
3	CR(1)C3 s(100.00%)	1.999994006	-10.184166783 Hartree
4	CR(1)C4 s(100.00%)	1.999996440	-10.177740673 Hartree
5	CR(1)C5 s(100.00%)	1.999996445	-10.190431967 Hartree
6	CR(1)C6 s(100.00%)	1.999993369	-10.199951065 Hartree
7	CR(1)C7 s(100.00%)	1.999995428	-10.203479386 Hartree
8	CR(1)C8 s(100.00%)	1.999996332	-10.189441820 Hartree
9	CR(1)C9 s(100.00%)	1.999996063	-10.269164778 Hartree
10	CR(1)C10 s(100.00%)	1.999994403	-10.185390656 Hartree
11	CR(1)O14 s(100.00%)	1.999997898	-19.126597511 Hartree
12	CR(1)C18 s(100.00%)	1.999994416	-10.178342055 Hartree
13	CR(1)C27 s(100.00%)	1.999994386	-10.171664701 Hartree
14	CR(1)C31 s(100.00%)	1.999994327	-10.172650135 Hartree
15	LP(1)O14 s(57.74%)p0.73(42.21%)d0.00(0.05%)	1.978235554	-0.534979321 Hartree
16	LP(2)O14 s(0.01%)p1.00(99.82%)d0.00(0.17%)	1.887009518	-0.244478383 Hartree
17	BD(1)C1(C2) 1s(25.28%)p2.95(74.67%)d0.00(0.05%)	1.015218205	-0.063192614 Hartree
18	BD(1)C2(C1) 2s(27.71%)p2.61(72.24%)d0.00(0.05%)	0.983341293	-0.053115067 Hartree
19	BD(1)C1(C6) 1s(24.19%)p3.13(75.76%)d0.00(0.05%)	0.975071247	-0.064085936 Hartree
20	BD(1)C6(C1) 6s(26.53%)p2.77(73.43%)d0.00(0.04%)	1.015233038	-0.071043973 Hartree
21	BD(1)C1(C27) 1s(25.05%)p2.99(74.90%)d0.00(0.05%)	1.017966272	-0.069410153 Hartree
22	BD(1)C27(C1) 27s(28.82%)p2.47(71.12%)d0.00(0.06%)	0.980808839	-0.054607057 Hartree
23	BD(1)C1(C31) 1s(25.45%)p2.93(74.50%)d0.00(0.05%)	1.019917855	-0.066504537 Hartree
24	BD(1)C31(C1) 31s(29.26%)p2.42(70.69%)d0.00(0.06%)	0.974880405	-0.051590179 Hartree
25	BD(1)C2(C3) 2s(26.99%)p2.70(72.96%)d0.00(0.05%)	0.995998912	-0.052385903 Hartree
26	BD(1)C3(C2) 3s(27.42%)p2.65(72.53%)d0.00(0.05%)	0.999822441	-0.052366005 Hartree
27	BD(1)C2(H25) 2s(22.33%)p3.47(77.58%)d0.00(0.09%)	1.231233870	-0.105125689 Hartree
28	BD(1)H25(C2) 25s(100.00%)	0.763479137	0.104573324 Hartree
29	BD(1)C2(H26) 2s(22.90%)p3.36(77.02%)d0.00(0.09%)	1.234898572	-0.105566229 Hartree
30	BD(1)H26(C2) 26s(100.00%)	0.758160807	0.108001512 Hartree
31	BD(1)C3(C4) 3s(27.31%)p2.66(72.63%)d0.00(0.06%)	1.008437789	-0.043804443 Hartree
32	BD(1)C4(C3) 4s(32.82%)p2.04(67.12%)d0.00(0.06%)	0.988609908	-0.031349311 Hartree
33	BD(1)C3(H23) 3s(22.47%)p3.45(77.45%)d0.00(0.08%)	1.233536316	-0.109303575 Hartree
34	BD(1)H23(C3) 23s(100.00%)	0.756407598	0.102496553 Hartree
35	BD(1)C3(H24) 3s(22.78%)p3.39(77.14%)d0.00(0.08%)	1.237226573	-0.107136179 Hartree
36	BD(1)H24(C3) 24s(100.00%)	0.750082344	0.106881289 Hartree
37	BD(1)C4(C5) 4s(38.97%)p1.56(60.96%)d0.00(0.07%)	0.983858361	0.054859412 Hartree
38	BD(1)C5(C4) 5s(38.34%)p1.61(61.60%)d0.00(0.06%)	1.014968198	0.037574150 Hartree
39	BD(2)C4(C5) 4s(0.03%)p99.99(99.90%)d2.97(0.07%)	1.014953183	-0.092688330 Hartree
40	BD(2)C5(C4) 5s(0.01%)p99.99(99.92%)d6.46(0.07%)	1.007558146	-0.088484551 Hartree
41	BD(1)C4(H22) 4s(28.11%)p2.55(71.80%)d0.00(0.08%)	1.222137715	-0.096739092 Hartree
42	BD(1)H22(C4) 22s(100.00%)	0.771545111	0.110271534 Hartree
43	BD(1)C5(C6) 5s(30.32%)p2.30(69.62%)d0.00(0.05%)	0.974209564	-0.039472435 Hartree
44	BD(1)C6(C5) 6s(26.42%)p2.78(73.53%)d0.00(0.05%)	1.022149812	-0.058355042 Hartree
45	BD(1)C5(C18) 5s(31.22%)p2.20(68.73%)d0.00(0.05%)	1.009130221	-0.047659275 Hartree
46	BD(1)C18(C5) 18s(29.14%)p2.43(70.80%)d0.00(0.06%)	0.988277085	-0.044768206 Hartree
47	BD(1)C6(C7) 6s(25.92%)p2.86(74.02%)d0.00(0.06%)	1.010109648	-0.057398092 Hartree
48	BD(1)C7(C6) 7s(33.76%)p1.96(66.19%)d0.00(0.06%)	0.985183281	-0.047038382 Hartree
49	BD(1)C6(H17) 6s(21.15%)p3.72(78.77%)d0.00(0.08%)	1.242402545	-0.119484172 Hartree
50	BD(1)H17(C6) 17s(100.00%)	0.744161984	0.098229914 Hartree
51	BD(1)C7(C8) 7s(38.38%)p1.60(61.55%)d0.00(0.07%)	0.995513992	0.028871054 Hartree
52	BD(1)C8(C7) 8s(38.94%)p1.57(60.99%)d0.00(0.07%)	0.998922577	0.025219295 Hartree
53	BD(2)C7(C8) 7s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.871898142	-0.104493752 Hartree
54	BD(2)C8(C7) 8s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.058303496	-0.114083866 Hartree
55	BD(1)C7(H16) 7s(27.84%)p2.59(72.07%)d0.00(0.09%)	1.249681852	-0.120308366 Hartree
56	BD(1)H16(C7) 16s(100.00%)	0.748283042	0.117317399 Hartree
57	BD(1)C8(C9) 8s(31.85%)p2.14(68.08%)d0.00(0.06%)	1.054076165	-0.063874814 Hartree
58	BD(1)C9(C8) 9s(34.77%)p1.87(65.17%)d0.00(0.06%)	0.991114694	-0.054440923 Hartree
59	BD(1)C8(H15) 8s(29.16%)p2.43(70.76%)d0.00(0.08%)	1.227137330	-0.118951572 Hartree
60	BD(1)H15(C8) 15s(100.00%)	0.771975542	0.093739598 Hartree
61	BD(1)C9(C10) 9s(34.12%)p1.93(65.82%)d0.00(0.06%)	0.993507333	-0.073409392 Hartree
62	BD(1)C10(C9) 10s(27.45%)p2.64(72.49%)d0.00(0.06%)	1.051907253	-0.083273196 Hartree
63	BD(1)C9(O14) 9s(30.98%)p2.22(68.85%)d0.01(0.17%)	0.687628595	0.097122513 Hartree
64	BD(1)O14(C9) 14s(42.23%)p1.36(57.47%)d0.01(0.31%)	1.320383925	-0.378733693 Hartree
65	BD(2)C9(O14) 9s(0.00%)p1.00(99.78%)d0.00(0.22%)	0.751619951	-0.102204197 Hartree
66	BD(2)O14(C9) 14s(0.00%)p1.00(99.73%)d0.00(0.27%)	1.367711341	-0.227379798 Hartree
67	BD(1)C10(H11) 10s(23.72%)p3.21(76.20%)d0.00(0.08%)	1.229340482	-0.124813062 Hartree
68	BD(1)H11(C10) 11s(100.00%)	0.751096357	0.083991446 Hartree
69	BD(1)C10(H12) 10s(25.08%)p2.98(74.84%)d0.00(0.08%)	1.252722130	-0.120068048 Hartree
70	BD(1)H12(C10) 12s(100.00%)	0.742279098	0.111883122 Hartree
71	BD(1)C10(H13) 10s(23.73%)p3.21(76.19%)d0.00(0.08%)	1.229385391	-0.124788655 Hartree
72	BD(1)H13(C10) 13s(100.00%)	0.751155706	0.084049927 Hartree
73	BD(1)C18(H19) 18s(24.09%)p3.15(75.83%)d0.00(0.08%)	1.235182490	-0.107530375 Hartree
74	BD(1)H19(C18) 19s(100.00%)	0.759765842	0.105888294 Hartree
75	BD(1)C18(H20) 18s(23.59%)p3.24(76.33%)d0.00(0.08%)	1.235882376	-0.110547558 Hartree
76	BD(1)H20(C18) 20s(100.00%)	0.754562239	0.103994603 Hartree
77	BD(1)C18(H21) 18s(23.16%)p3.31(76.76%)d0.00(0.08%)	1.230459373	-0.110460158 Hartree
78	BD(1)H21(C18) 21s(100.00%)	0.760985120	0.096565243 Hartree
79	BD(1)C27(H28) 27s(23.90%)p3.18(76.01%)d0.00(0.09%)	1.236429289	-0.105016121 Hartree
80	BD(1)H28(C27) 28s(100.00%)	0.760112723	0.110399022 Hartree
81	BD(1)C27(H29) 27s(23.39%)p3.27(76.52%)d0.00(0.09%)	1.231343019	-0.105384517 Hartree
82	BD(1)H29(C27) 29s(100.00%)	0.764066381	0.102952274 Hartree
83	BD(1)C27(H30) 27s(23.81%)p3.20(76.11%)d0.00(0.09%)	1.236350579	-0.105159215 Hartree
84	BD(1)H30(C27) 30s(100.00%)	0.759043891	0.109640679 Hartree
85	BD(1)C31(H32) 31s(23.84%)p3.19(76.07%)d0.00(0.09%)	1.237134817	-0.105699221 Hartree
86	BD(1)H32(C31) 32s(100.00%)	0.760451496	0.109239014 Hartree
87	BD(1)C31(H33) 31s(23.44%)p3.26(76.47%)d0.00(0.09%)	1.230999569	-0.106440911 Hartree
88	BD(1)H33(C31) 33s(100.00%)	0.764127162	0.102384536 Hartree
89	BD(1)C31(H34) 31s(23.39%)p3.27(76.52%)d0.00(0.09%)	1.226629787	-0.106377485 Hartree
90	BD(1)H34(C31) 34s(100.00%)	0.770115791	0.098677317 Hartree
91	RY(1)C1 s(1.00%)p95.38(94.99%)d4.03(4.01%)	0.003652141	1.122324072 Hartree
92	RY(2)C1 s(0.57%)p99.99(94.27%)d9.01(5.15%)	0.002636890	1.025675264 Hartree
93	RY(3)C1 s(0.15%)p99.99(87.28%)d85.21(12.57%)	0.001598386	1.079312488 Hartree
94	RY(4)C1 s(2.95%)p0.02(0.07%)d32.84(96.98%)	0.000406161	2.025311214 Hartree
95	RY(5)C1 s(1.57%)p0.09(0.13%)d62.48(98.29%)	0.000395071	2.014959821 Hartree
96	RY(6)C1 s(17.54%)p0.42(7.44%)d4.28(75.02%)	0.000321379	2.123160232 Hartree
97	RY(7)C1 s(41.84%)p0.01(0.50%)d1.38(57.66%)	0.000298060	2.190108738 Hartree
98	RY(8)C1 s(4.48%)p2.24(10.04%)d19.06(85.48%)	0.000232356	2.083416315 Hartree
99	RY(9)C1 s(30.49%)p0.17(5.25%)d2.11(64.26%)	0.000175041	2.110220863 Hartree
100	RY(10)C1 s(99.43%)p0.00(0.20%)d0.00(0.37%)	0.000025144	4.094223101 Hartree
101	RY(1)C2 s(0.13%)p99.99(93.27%)d52.00(6.61%)	0.004367850	1.141528885 Hartree
102	RY(2)C2 s(6.08%)p13.57(82.52%)d1.87(11.40%)	0.002321298	0.960563505 Hartree
103	RY(3)C2 s(19.67%)p3.56(70.04%)d0.52(10.28%)	0.001045389	1.055329180 Hartree
104	RY(4)C2 s(64.04%)p0.28(18.06%)d0.28(17.90%)	0.000551372	1.520185239 Hartree
105	RY(5)C2 s(5.52%)p0.09(0.52%)d17.03(93.96%)	0.000189502	1.978620705 Hartree
106	RY(6)C2 s(8.33%)p2.01(16.75%)d9.00(74.92%)	0.000087211	2.020536839 Hartree
107	RY(7)C2 s(10.49%)p0.77(8.04%)d7.77(81.47%)	0.000048357	2.253594259 Hartree
108	RY(8)C2 s(3.43%)p0.34(1.18%)d27.78(95.39%)	0.000014789	2.012506294 Hartree
109	RY(9)C2 s(20.79%)p0.26(5.35%)d3.55(73.85%)	0.000007649	2.465782394 Hartree
110	RY(10)C2 s(61.59%)p0.07(4.48%)d0.55(33.93%)	0.000002041	3.354587467 Hartree
111	RY(1)C3 s(0.14%)p99.99(92.57%)d50.80(7.29%)	0.003001789	0.978046234 Hartree
112	RY(2)C3 s(2.30%)p33.96(78.01%)d8.57(19.70%)	0.001592249	1.056810600 Hartree
113	RY(3)C3 s(2.39%)p37.26(89.20%)d3.51(8.40%)	0.001243451	0.789944045 Hartree
114	RY(4)C3 s(4.86%)p0.45(2.16%)d19.13(92.97%)	0.000406634	1.941747427 Hartree
115	RY(5)C3 s(65.21%)p0.03(1.72%)d0.51(33.06%)	0.000225452	1.800703757 Hartree
116	RY(6)C3 s(18.44%)p0.18(3.30%)d4.25(78.26%)	0.000058108	2.441836127 Hartree
117	RY(7)C3 s(54.23%)p0.16(8.62%)d0.69(37.15%)	0.000022485	2.732008024 Hartree
118	RY(8)C3 s(29.80%)p0.18(5.44%)d2.17(64.77%)	0.000011520	2.553697271 Hartree
119	RY(9)C3 s(3.33%)p1.06(3.53%)d28.00(93.14%)	0.000006669	2.106276468 Hartree
120	RY(10)C3 s(19.33%)p0.81(15.69%)d3.36(64.98%)	0.000004641	2.177154864 Hartree
121	RY(1)C4 s(1.04%)p86.83(90.09%)d8.55(8.87%)	0.003922324	1.252247743 Hartree
122	RY(2)C4 s(4.30%)p19.66(84.51%)d2.60(11.19%)	0.001943434	0.811051781 Hartree
123	RY(3)C4 s(11.71%)p7.08(82.98%)d0.45(5.31%)	0.001399168	0.819907621 Hartree
124	RY(4)C4 s(67.19%)p0.13(9.02%)d0.35(23.79%)	0.000282827	1.458663185 Hartree
125	RY(5)C4 s(23.40%)p0.35(8.28%)d2.92(68.32%)	0.000144687	2.212813507 Hartree
126	RY(6)C4 s(0.25%)p50.21(12.60%)d99.99(87.14%)	0.000067587	1.849084766 Hartree
127	RY(7)C4 s(45.80%)p0.11(5.10%)d1.07(49.09%)	0.000026691	3.031276700 Hartree
128	RY(8)C4 s(0.43%)p1.27(0.54%)d99.99(99.03%)	0.000009965	1.880418882 Hartree
129	RY(9)C4 s(9.56%)p0.44(4.24%)d9.01(86.19%)	0.000007145	2.146250710 Hartree
130	RY(10)C4 s(36.38%)p0.08(2.84%)d1.67(60.77%)	0.000003748	3.036718332 Hartree
131	RY(1)C5 s(1.16%)p78.91(91.45%)d6.38(7.39%)	0.003679698	1.273787579 Hartree
132	RY(2)C5 s(0.58%)p99.99(88.89%)d18.20(10.53%)	0.003398761	0.887371207 Hartree
133	RY(3)C5 s(2.85%)p32.06(91.36%)d2.03(5.79%)	0.002935212	1.055864542 Hartree
134	RY(4)C5 s(83.99%)p0.02(1.59%)d0.17(14.43%)	0.000587370	1.321735153 Hartree
135	RY(5)C5 s(5.99%)p0.76(4.58%)d14.92(89.42%)	0.000274984	2.237685760 Hartree
136	RY(6)C5 s(9.30%)p0.24(2.26%)d9.51(88.44%)	0.000193654	2.053500686 Hartree
137	RY(7)C5 s(2.76%)p2.95(8.15%)d32.30(89.09%)	0.000083701	2.190896053 Hartree
138	RY(8)C5 s(21.07%)p0.42(8.76%)d3.33(70.17%)	0.000054601	2.312498796 Hartree
139	RY(9)C5 s(69.42%)p0.04(2.90%)d0.40(27.68%)	0.000016911	3.570959480 Hartree
140	RY(10)C5 s(2.98%)p0.06(0.18%)d32.45(96.83%)	0.000008031	2.344524157 Hartree
141	RY(1)C6 s(1.07%)p88.87(95.22%)d3.46(3.71%)	0.006776083	1.156049629 Hartree
142	RY(2)C6 s(1.41%)p65.92(92.66%)d4.22(5.93%)	0.003624587	1.007103315 Hartree
143	RY(3)C6 s(0.46%)p99.99(93.06%)d13.98(6.48%)	0.001661653	0.957673213 Hartree
144	RY(4)C6 s(85.20%)p0.04(3.09%)d0.14(11.71%)	0.000810579	1.752686888 Hartree
145	RY(5)C6 s(5.68%)p0.10(0.56%)d16.52(93.77%)	0.000505093	2.092815261 Hartree
146	RY(6)C6 s(0.12%)p8.81(1.06%)d99.99(98.82%)	0.000274219	2.062151154 Hartree
147	RY(7)C6 s(5.62%)p1.07(6.01%)d15.73(88.37%)	0.000260545	2.122120026 Hartree
148	RY(8)C6 s(21.69%)p0.18(3.97%)d3.43(74.35%)	0.000063317	2.599173313 Hartree
149	RY(9)C6 s(0.39%)p8.26(3.20%)d99.99(96.42%)	0.000016024	2.212664840 Hartree
150	RY(10)C6 s(78.36%)p0.02(1.42%)d0.26(20.22%)	0.000011768	3.778832380 Hartree
151	RY(1)C7 s(2.08%)p45.06(93.87%)d1.94(4.05%)	0.005820277	1.110673166 Hartree
152	RY(2)C7 s(1.81%)p51.68(93.76%)d2.44(4.42%)	0.003041867	1.002659116 Hartree
153	RY(3)C7 s(0.46%)p99.99(90.17%)d20.15(9.37%)	0.002433380	0.848861815 Hartree
154	RY(4)C7 s(94.76%)p0.04(4.21%)d0.01(1.03%)	0.001208398	1.219757406 Hartree
155	RY(5)C7 s(16.07%)p0.28(4.43%)d4.95(79.51%)	0.000182703	2.549400393 Hartree
156	RY(6)C7 s(0.13%)p71.84(9.28%)d99.99(90.59%)	0.000122774	1.890398464 Hartree
157	RY(7)C7 s(2.41%)p1.02(2.47%)d39.54(95.13%)	0.000077556	2.283261696 Hartree
158	RY(8)C7 s(3.79%)p0.09(0.36%)d25.26(95.85%)	0.000021252	2.020549652 Hartree
159	RY(9)C7 s(17.64%)p0.01(0.18%)d4.66(82.18%)	0.000014101	2.578568033 Hartree
160	RY(10)C7 s(60.86%)p0.03(1.56%)d0.62(37.59%)	0.000007709	3.430553675 Hartree
161	RY(1)C8 s(2.70%)p34.06(91.88%)d2.01(5.43%)	0.004820462	1.191538743 Hartree
162	RY(2)C8 s(4.67%)p19.46(90.97%)d0.93(4.36%)	0.002626895	0.909719061 Hartree
163	RY(3)C8 s(0.44%)p99.99(85.98%)d30.98(13.58%)	0.000705220	0.799283980 Hartree
164	RY(4)C8 s(90.41%)p0.07(6.21%)d0.04(3.38%)	0.000642420	1.094315307 Hartree
165	RY(5)C8 s(16.16%)p0.14(2.33%)d5.05(81.52%)	0.000150627	2.560537205 Hartree
166	RY(6)C8 s(0.01%)p99.99(12.06%)d99.99(87.93%)	0.000099881	1.787225126 Hartree
167	RY(7)C8 s(0.94%)p8.09(7.59%)d97.55(91.47%)	0.000031620	2.170317906 Hartree
168	RY(8)C8 s(79.50%)p0.02(1.50%)d0.24(19.00%)	0.000017755	3.885638463 Hartree
169	RY(9)C8 s(1.35%)p0.83(1.13%)d72.18(97.52%)	0.000008425	1.946734642 Hartree
170	RY(10)C8 s(3.87%)p0.15(0.59%)d24.71(95.55%)	0.000003157	2.180209125 Hartree
171	RY(1)C9 s(13.16%)p6.59(86.66%)d0.01(0.18%)	0.016903662	0.798908371 Hartree
172	RY(2)C9 s(0.20%)p99.99(63.23%)d99.99(36.57%)	0.005815884	1.436255553 Hartree
173	RY(3)C9 s(0.00%)p1.00(45.16%)d1.21(54.84%)	0.002159792	1.432038009 Hartree
174	RY(4)C9 s(1.31%)p27.36(35.89%)d47.87(62.79%)	0.001947082	1.956456502 Hartree
175	RY(5)C9 s(34.30%)p0.13(4.62%)d1.78(61.09%)	0.000693390	1.951268034 Hartree
176	RY(6)C9 s(0.13%)p99.99(20.62%)d99.99(79.25%)	0.000659596	1.659663255 Hartree
177	RY(7)C9 s(68.32%)p0.06(3.92%)d0.41(27.76%)	0.000175916	1.857112175 Hartree
178	RY(8)C9 s(77.78%)p0.07(5.82%)d0.21(16.40%)	0.000125076	3.610117407 Hartree
179	RY(9)C9 s(0.02%)p99.99(34.32%)d99.99(65.66%)	0.000007354	1.524091357 Hartree
180	RY(10)C9 s(4.92%)p0.03(0.14%)d19.30(94.94%)	0.000001504	2.244435106 Hartree
181	RY(1)C10 s(0.20%)p99.99(94.67%)d25.21(5.13%)	0.002023468	0.796317364 Hartree
182	RY(2)C10 s(35.36%)p1.45(51.15%)d0.38(13.49%)	0.000657436	1.053234323 Hartree
183	RY(3)C10 s(0.00%)p1.00(37.06%)d1.70(62.94%)	0.000280944	1.549362937 Hartree
184	RY(4)C10 s(20.65%)p2.14(44.10%)d1.71(35.25%)	0.000082980	1.317673780 Hartree
185	RY(5)C10 s(0.04%)p99.99(28.51%)d99.99(71.45%)	0.000017684	1.558376005 Hartree
186	RY(6)C10 s(15.45%)p0.31(4.79%)d5.16(79.77%)	0.000017509	2.050965536 Hartree
187	RY(7)C10 s(53.50%)p0.01(0.28%)d0.86(46.22%)	0.000010235	3.202039044 Hartree
188	RY(8)C10 s(68.71%)p0.07(4.97%)d0.38(26.33%)	0.000003113	2.477705219 Hartree
189	RY(9)C10 s(0.32%)p99.99(34.07%)d99.99(65.62%)	0.000000523	1.447928271 Hartree
190	RY(10)C10 s(5.80%)p0.12(0.69%)d16.12(93.51%)	0.000000370	2.159072366 Hartree
191	RY(1)H11 s(100.00%)	0.000757561	0.655772294 Hartree
192	RY(1)H12 s(100.00%)	0.001600704	0.650576408 Hartree
193	RY(1)H13 s(100.00%)	0.000765519	0.655766846 Hartree
194	RY(1)O14 s(0.12%)p99.99(98.96%)d7.71(0.92%)	0.002474417	1.169361131 Hartree
195	RY(2)O14 s(0.00%)p1.00(94.24%)d0.06(5.76%)	0.000335193	1.047554307 Hartree
196	RY(3)O14 s(43.69%)p0.86(37.76%)d0.42(18.55%)	0.000156766	1.993622301 Hartree
197	RY(4)O14 s(40.30%)p0.57(23.16%)d0.91(36.54%)	0.000037533	1.908510865 Hartree
198	RY(5)O14 s(82.39%)p0.05(3.96%)d0.17(13.65%)	0.000021588	2.652826756 Hartree
199	RY(6)O14 s(12.41%)p2.14(26.56%)d4.92(61.02%)	0.000014143	1.772988026 Hartree
200	RY(7)O14 s(0.01%)p1.00(1.35%)d72.92(98.64%)	0.000008015	1.824013301 Hartree
201	RY(8)O14 s(14.96%)p0.54(8.10%)d5.14(76.94%)	0.000001581	3.174018289 Hartree
202	RY(9)O14 s(0.06%)p79.12(4.69%)d99.99(95.25%)	0.000000102	2.009509479 Hartree
203	RY(10)O14 s(6.08%)p0.33(1.99%)d15.13(91.93%)	0.000000378	1.998662253 Hartree
204	RY(1)H15 s(100.00%)	0.001088874	0.614796533 Hartree
205	RY(1)H16 s(100.00%)	0.002405478	0.686342280 Hartree
206	RY(1)H17 s(100.00%)	0.002164902	0.711711629 Hartree
207	RY(1)C18 s(0.11%)p99.99(93.01%)d63.66(6.89%)	0.002386806	0.840164477 Hartree
208	RY(2)C18 s(1.14%)p32.59(37.00%)d54.49(61.86%)	0.000637200	1.576846567 Hartree
209	RY(3)C18 s(32.94%)p1.91(62.91%)d0.13(4.16%)	0.000382170	0.907232482 Hartree
210	RY(4)C18 s(42.76%)p0.56(23.93%)d0.78(33.30%)	0.000050173	1.754214882 Hartree
211	RY(5)C18 s(14.02%)p2.66(37.33%)d3.47(48.65%)	0.000019666	1.776200669 Hartree
212	RY(6)C18 s(50.91%)p0.13(6.83%)d0.83(42.26%)	0.000010564	2.197108620 Hartree
213	RY(7)C18 s(21.84%)p0.82(17.99%)d2.75(60.16%)	0.000009170	2.234601891 Hartree
214	RY(8)C18 s(29.87%)p0.17(4.96%)d2.18(65.17%)	0.000004626	2.672862138 Hartree
215	RY(9)C18 s(5.57%)p0.25(1.40%)d16.71(93.03%)	0.000002011	2.077980317 Hartree
216	RY(10)C18 s(0.87%)p17.10(14.93%)d96.44(84.20%)	0.000002485	1.860491719 Hartree
217	RY(1)H19 s(100.00%)	0.000888133	0.676138296 Hartree
218	RY(1)H20 s(100.00%)	0.001004386	0.713988717 Hartree
219	RY(1)H21 s(100.00%)	0.001288279	0.677079612 Hartree
220	RY(1)H22 s(100.00%)	0.001282162	0.621561501 Hartree
221	RY(1)H23 s(100.00%)	0.001447956	0.706981813 Hartree
222	RY(1)H24 s(100.00%)	0.001233495	0.661719717 Hartree
223	RY(1)H25 s(100.00%)	0.001578636	0.691380388 Hartree
224	RY(1)H26 s(100.00%)	0.001459324	0.677551548 Hartree
225	RY(1)C27 s(0.01%)p99.99(90.14%)d99.99(9.85%)	0.002374515	0.925039396 Hartree
226	RY(2)C27 s(0.18%)p99.99(91.60%)d45.94(8.22%)	0.002182915	0.930346017 Hartree
227	RY(3)C27 s(61.44%)p0.60(36.90%)d0.03(1.66%)	0.000934207	1.194406032 Hartree
228	RY(4)C27 s(38.28%)p1.57(60.19%)d0.04(1.53%)	0.000117382	1.024035293 Hartree
229	RY(5)C27 s(0.04%)p99.99(7.63%)d99.99(92.32%)	0.000039505	1.911790175 Hartree
230	RY(6)C27 s(0.91%)p0.57(0.51%)d99.99(98.58%)	0.000014058	2.051871493 Hartree
231	RY(7)C27 s(0.55%)p2.00(1.10%)d99.99(98.34%)	0.000011681	1.903600067 Hartree
232	RY(8)C27 s(2.81%)p2.15(6.05%)d32.43(91.14%)	0.000007973	2.139949527 Hartree
233	RY(9)C27 s(4.25%)p0.89(3.76%)d21.65(91.99%)	0.000006500	2.148140527 Hartree
234	RY(10)C27 s(91.60%)p0.03(2.36%)d0.07(6.04%)	0.000001913	3.874660886 Hartree
235	RY(1)H28 s(100.00%)	0.000930047	0.735165387 Hartree
236	RY(1)H29 s(100.00%)	0.000970376	0.686002141 Hartree
237	RY(1)H30 s(100.00%)	0.000831239	0.720380463 Hartree
238	RY(1)C31 s(0.27%)p99.99(89.87%)d35.99(9.86%)	0.002564256	0.914532775 Hartree
239	RY(2)C31 s(0.03%)p99.99(91.13%)d99.99(8.84%)	0.002473512	0.905051082 Hartree
240	RY(3)C31 s(64.87%)p0.52(33.46%)d0.03(1.67%)	0.000778690	1.243016374 Hartree
241	RY(4)C31 s(34.10%)p1.79(61.12%)d0.14(4.78%)	0.000078274	1.093315612 Hartree
242	RY(5)C31 s(2.41%)p3.02(7.26%)d37.54(90.33%)	0.000018984	2.039634036 Hartree
243	RY(6)C31 s(0.48%)p1.08(0.52%)d99.99(99.00%)	0.000012930	1.973685986 Hartree
244	RY(7)C31 s(0.46%)p3.56(1.64%)d99.99(97.91%)	0.000011604	1.899473837 Hartree
245	RY(8)C31 s(1.03%)p3.94(4.05%)d92.38(94.92%)	0.000004996	2.106107066 Hartree
246	RY(9)C31 s(32.20%)p0.23(7.25%)d1.88(60.54%)	0.000003474	2.586902353 Hartree
247	RY(10)C31 s(64.22%)p0.06(3.96%)d0.50(31.82%)	0.000001089	3.312480468 Hartree
248	RY(1)H32 s(100.00%)	0.001122812	0.725824105 Hartree
249	RY(1)H33 s(100.00%)	0.000952547	0.682696907 Hartree
250	RY(1)H34 s(100.00%)	0.000982314	0.689526932 Hartree

Natural Bond Orbitals

Display Range		- / 250
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999993453	-10.201473214 Hartree
2	CR(1)C2	2	1.999994107	-10.180333403 Hartree
3	CR(1)C3	3	1.999994006	-10.184166783 Hartree
4	CR(1)C4	4	1.999996440	-10.177740673 Hartree
5	CR(1)C5	5	1.999996445	-10.190431967 Hartree
6	CR(1)C6	6	1.999993369	-10.199951065 Hartree
7	CR(1)C7	7	1.999995428	-10.203479386 Hartree
8	CR(1)C8	8	1.999996332	-10.189441820 Hartree
9	CR(1)C9	9	1.999996063	-10.269164778 Hartree
10	CR(1)C10	10	1.999994403	-10.185390656 Hartree
11	CR(1)O14	11	1.999997898	-19.126597511 Hartree
12	CR(1)C18	12	1.999994416	-10.178342055 Hartree
13	CR(1)C27	13	1.999994386	-10.171664701 Hartree
14	CR(1)C31	14	1.999994327	-10.172650135 Hartree
15	LP(1)O14	15	1.978235554	-0.534979321 Hartree
16	LP(2)O14	16	1.887009518	-0.244478383 Hartree
17	BD(1)C1-C2	17, 18	1.971540818	-0.496632909 Hartree
18	BD(1)C1-C6	19, 20	1.952609750	-0.488496521 Hartree
19	BD(1)C1-C27	21, 22	1.977248354	-0.499036126 Hartree
20	BD(1)C1-C31	23, 24	1.977491278	-0.500468954 Hartree
21	BD(1)C2-C3	25, 26	1.983528093	-0.504230040 Hartree
22	BD(1)C2-H25	27, 28	1.981590569	-0.452942537 Hartree
23	BD(1)C2-H26	29, 30	1.981215620	-0.454973021 Hartree
24	BD(1)C3-C4	31, 32	1.980978963	-0.520224168 Hartree
25	BD(1)C3-H23	33, 34	1.971394080	-0.455296424 Hartree
26	BD(1)C3-H24	35, 36	1.974682440	-0.455905601 Hartree
27	BD(1)C4-C5	37, 38	1.981244143	-0.599380211 Hartree
28	BD(2)C4-C5	39, 40	1.945175318	-0.253360232 Hartree
29	BD(1)C4-H22	41, 42	1.978596316	-0.466845869 Hartree
30	BD(1)C5-C6	43, 44	1.962899558	-0.512141854 Hartree
31	BD(1)C5-C18	45, 46	1.982153200	-0.522592507 Hartree
32	BD(1)C6-C7	47, 48	1.974554935	-0.533781185 Hartree
33	BD(1)C6-H17	49, 50	1.964137424	-0.455988480 Hartree
34	BD(1)C7-C8	51, 52	1.983214667	-0.615769016 Hartree
35	BD(2)C7-C8	53, 54	1.881188249	-0.267877670 Hartree
36	BD(1)C7-H16	55, 56	1.976435178	-0.479050657 Hartree
37	BD(1)C8-C9	57, 58	1.983253482	-0.565985068 Hartree
38	BD(1)C8-H15	59, 60	1.981525227	-0.488388272 Hartree
39	BD(1)C9-C10	61, 62	1.991490920	-0.550679129 Hartree
40	BD(1)C9-O14	63, 64	1.996335038	-0.887696883 Hartree
41	BD(2)C9-O14	65, 66	1.976250090	-0.358554511 Hartree
42	BD(1)C10-H11	67, 68	1.974582884	-0.477589465 Hartree
43	BD(1)C10-H12	69, 70	1.990577011	-0.472232637 Hartree
44	BD(1)C10-H13	71, 72	1.974676879	-0.477594497 Hartree
45	BD(1)C18-H19	73, 74	1.989592456	-0.462409534 Hartree
46	BD(1)C18-H20	75, 76	1.980122304	-0.460681091 Hartree
47	BD(1)C18-H21	77, 78	1.981144455	-0.460378084 Hartree
48	BD(1)C27-H28	79, 80	1.990209746	-0.458901438 Hartree
49	BD(1)C27-H29	81, 82	1.989125691	-0.457573834 Hartree
50	BD(1)C27-H30	83, 84	1.989174035	-0.457978596 Hartree
51	BD(1)C31-H32	85, 86	1.990329308	-0.458668676 Hartree
52	BD(1)C31-H33	87, 88	1.989034570	-0.458403309 Hartree
53	BD(1)C31-H34	89, 90	1.989985071	-0.459376569 Hartree
54	BD*(1)C1-C2		0.027018681	0.380325229 Hartree
55	BD*(1)C1-C6		0.037694536	0.353366612 Hartree
56	BD*(1)C1-C27		0.021526758	0.375018916 Hartree
57	BD*(1)C1-C31		0.017306983	0.382374238 Hartree
58	BD*(1)C2-C3		0.012293260	0.399478131 Hartree
59	BD*(1)C2-H25		0.013122437	0.452390173 Hartree
60	BD*(1)C2-H26		0.011843759	0.457408304 Hartree
61	BD*(1)C3-C4		0.016068734	0.445070414 Hartree
62	BD*(1)C3-H23		0.018549835	0.448489402 Hartree
63	BD*(1)C3-H24		0.012626477	0.455650711 Hartree
64	BD*(1)C4-C5		0.017582416	0.691813773 Hartree
65	BD*(2)C4-C5		0.077336010	0.072187351 Hartree
66	BD*(1)C4-H22		0.015086509	0.480378311 Hartree
67	BD*(1)C5-C6		0.033459818	0.414314378 Hartree
68	BD*(1)C5-C18		0.015254106	0.430165027 Hartree
69	BD*(1)C6-C7		0.020737994	0.429344710 Hartree
70	BD*(1)C6-H17		0.022427105	0.434734223 Hartree
71	BD*(1)C7-C8		0.011221902	0.669859365 Hartree
72	BD*(2)C7-C8		0.049013388	0.049300052 Hartree
73	BD*(1)C7-H16		0.021529716	0.476059690 Hartree
74	BD*(1)C8-C9		0.061937377	0.447669331 Hartree
75	BD*(1)C8-H15		0.017587646	0.463176297 Hartree
76	BD*(1)C9-C10		0.053923667	0.393996541 Hartree
77	BD*(1)C9-O14		0.011677482	0.606085702 Hartree
78	BD*(2)C9-O14		0.143081201	0.028970515 Hartree
79	BD*(1)C10-H11		0.005853956	0.436767848 Hartree
80	BD*(1)C10-H12		0.004424216	0.464047711 Hartree
81	BD*(1)C10-H13		0.005864218	0.436855769 Hartree
82	BD*(1)C18-H19		0.005355876	0.460767453 Hartree
83	BD*(1)C18-H20		0.010322310	0.454128136 Hartree
84	BD*(1)C18-H21		0.010300038	0.446483168 Hartree
85	BD*(1)C27-H28		0.006332266	0.464284340 Hartree
86	BD*(1)C27-H29		0.006283708	0.455141591 Hartree
87	BD*(1)C27-H30		0.006220436	0.462460059 Hartree
88	BD*(1)C31-H32		0.007257005	0.462208469 Hartree
89	BD*(1)C31-H33		0.006092162	0.454346934 Hartree
90	BD*(1)C31-H34		0.006760507	0.451676400 Hartree
91	RY(1)C1	91	0.003652141	1.122324072 Hartree
92	RY(2)C1	92	0.002636890	1.025675264 Hartree
93	RY(3)C1	93	0.001598386	1.079312488 Hartree
94	RY(4)C1	94	0.000406161	2.025311214 Hartree
95	RY(5)C1	95	0.000395071	2.014959821 Hartree
96	RY(6)C1	96	0.000321379	2.123160232 Hartree
97	RY(7)C1	97	0.000298060	2.190108738 Hartree
98	RY(8)C1	98	0.000232356	2.083416315 Hartree
99	RY(9)C1	99	0.000175041	2.110220863 Hartree
100	RY(10)C1	100	0.000025144	4.094223101 Hartree
101	RY(1)C2	101	0.004367850	1.141528885 Hartree
102	RY(2)C2	102	0.002321298	0.960563505 Hartree
103	RY(3)C2	103	0.001045389	1.055329180 Hartree
104	RY(4)C2	104	0.000551372	1.520185239 Hartree
105	RY(5)C2	105	0.000189502	1.978620705 Hartree
106	RY(6)C2	106	0.000087211	2.020536839 Hartree
107	RY(7)C2	107	0.000048357	2.253594259 Hartree
108	RY(8)C2	108	0.000014789	2.012506294 Hartree
109	RY(9)C2	109	0.000007649	2.465782394 Hartree
110	RY(10)C2	110	0.000002041	3.354587467 Hartree
111	RY(1)C3	111	0.003001789	0.978046234 Hartree
112	RY(2)C3	112	0.001592249	1.056810600 Hartree
113	RY(3)C3	113	0.001243451	0.789944045 Hartree
114	RY(4)C3	114	0.000406634	1.941747427 Hartree
115	RY(5)C3	115	0.000225452	1.800703757 Hartree
116	RY(6)C3	116	0.000058108	2.441836127 Hartree
117	RY(7)C3	117	0.000022485	2.732008024 Hartree
118	RY(8)C3	118	0.000011520	2.553697271 Hartree
119	RY(9)C3	119	0.000006669	2.106276468 Hartree
120	RY(10)C3	120	0.000004641	2.177154864 Hartree
121	RY(1)C4	121	0.003922324	1.252247743 Hartree
122	RY(2)C4	122	0.001943434	0.811051781 Hartree
123	RY(3)C4	123	0.001399168	0.819907621 Hartree
124	RY(4)C4	124	0.000282827	1.458663185 Hartree
125	RY(5)C4	125	0.000144687	2.212813507 Hartree
126	RY(6)C4	126	0.000067587	1.849084766 Hartree
127	RY(7)C4	127	0.000026691	3.031276700 Hartree
128	RY(8)C4	128	0.000009965	1.880418882 Hartree
129	RY(9)C4	129	0.000007145	2.146250710 Hartree
130	RY(10)C4	130	0.000003748	3.036718332 Hartree
131	RY(1)C5	131	0.003679698	1.273787579 Hartree
132	RY(2)C5	132	0.003398761	0.887371207 Hartree
133	RY(3)C5	133	0.002935212	1.055864542 Hartree
134	RY(4)C5	134	0.000587370	1.321735153 Hartree
135	RY(5)C5	135	0.000274984	2.237685760 Hartree
136	RY(6)C5	136	0.000193654	2.053500686 Hartree
137	RY(7)C5	137	0.000083701	2.190896053 Hartree
138	RY(8)C5	138	0.000054601	2.312498796 Hartree
139	RY(9)C5	139	0.000016911	3.570959480 Hartree
140	RY(10)C5	140	0.000008031	2.344524157 Hartree
141	RY(1)C6	141	0.006776083	1.156049629 Hartree
142	RY(2)C6	142	0.003624587	1.007103315 Hartree
143	RY(3)C6	143	0.001661653	0.957673213 Hartree
144	RY(4)C6	144	0.000810579	1.752686888 Hartree
145	RY(5)C6	145	0.000505093	2.092815261 Hartree
146	RY(6)C6	146	0.000274219	2.062151154 Hartree
147	RY(7)C6	147	0.000260545	2.122120026 Hartree
148	RY(8)C6	148	0.000063317	2.599173313 Hartree
149	RY(9)C6	149	0.000016024	2.212664840 Hartree
150	RY(10)C6	150	0.000011768	3.778832380 Hartree
151	RY(1)C7	151	0.005820277	1.110673166 Hartree
152	RY(2)C7	152	0.003041867	1.002659116 Hartree
153	RY(3)C7	153	0.002433380	0.848861815 Hartree
154	RY(4)C7	154	0.001208398	1.219757406 Hartree
155	RY(5)C7	155	0.000182703	2.549400393 Hartree
156	RY(6)C7	156	0.000122774	1.890398464 Hartree
157	RY(7)C7	157	0.000077556	2.283261696 Hartree
158	RY(8)C7	158	0.000021252	2.020549652 Hartree
159	RY(9)C7	159	0.000014101	2.578568033 Hartree
160	RY(10)C7	160	0.000007709	3.430553675 Hartree
161	RY(1)C8	161	0.004820462	1.191538743 Hartree
162	RY(2)C8	162	0.002626895	0.909719061 Hartree
163	RY(3)C8	163	0.000705220	0.799283980 Hartree
164	RY(4)C8	164	0.000642420	1.094315307 Hartree
165	RY(5)C8	165	0.000150627	2.560537205 Hartree
166	RY(6)C8	166	0.000099881	1.787225126 Hartree
167	RY(7)C8	167	0.000031620	2.170317906 Hartree
168	RY(8)C8	168	0.000017755	3.885638463 Hartree
169	RY(9)C8	169	0.000008425	1.946734642 Hartree
170	RY(10)C8	170	0.000003157	2.180209125 Hartree
171	RY(1)C9	171	0.016903662	0.798908371 Hartree
172	RY(2)C9	172	0.005815884	1.436255553 Hartree
173	RY(3)C9	173	0.002159792	1.432038009 Hartree
174	RY(4)C9	174	0.001947082	1.956456502 Hartree
175	RY(5)C9	175	0.000693390	1.951268034 Hartree
176	RY(6)C9	176	0.000659596	1.659663255 Hartree
177	RY(7)C9	177	0.000175916	1.857112175 Hartree
178	RY(8)C9	178	0.000125076	3.610117407 Hartree
179	RY(9)C9	179	0.000007354	1.524091357 Hartree
180	RY(10)C9	180	0.000001504	2.244435106 Hartree
181	RY(1)C10	181	0.002023468	0.796317364 Hartree
182	RY(2)C10	182	0.000657436	1.053234323 Hartree
183	RY(3)C10	183	0.000280944	1.549362937 Hartree
184	RY(4)C10	184	0.000082980	1.317673780 Hartree
185	RY(5)C10	185	0.000017684	1.558376005 Hartree
186	RY(6)C10	186	0.000017509	2.050965536 Hartree
187	RY(7)C10	187	0.000010235	3.202039044 Hartree
188	RY(8)C10	188	0.000003113	2.477705219 Hartree
189	RY(9)C10	189	0.000000523	1.447928271 Hartree
190	RY(10)C10	190	0.000000370	2.159072366 Hartree
191	RY(1)H11	191	0.000757561	0.655772294 Hartree
192	RY(1)H12	192	0.001600704	0.650576408 Hartree
193	RY(1)H13	193	0.000765519	0.655766846 Hartree
194	RY(1)O14	194	0.002474417	1.169361131 Hartree
195	RY(2)O14	195	0.000335193	1.047554307 Hartree
196	RY(3)O14	196	0.000156766	1.993622301 Hartree
197	RY(4)O14	197	0.000037533	1.908510865 Hartree
198	RY(5)O14	198	0.000021588	2.652826756 Hartree
199	RY(6)O14	199	0.000014143	1.772988026 Hartree
200	RY(7)O14	200	0.000008015	1.824013301 Hartree
201	RY(8)O14	201	0.000001581	3.174018289 Hartree
202	RY(9)O14	202	0.000000102	2.009509479 Hartree
203	RY(10)O14	203	0.000000378	1.998662253 Hartree
204	RY(1)H15	204	0.001088874	0.614796533 Hartree
205	RY(1)H16	205	0.002405478	0.686342280 Hartree
206	RY(1)H17	206	0.002164902	0.711711629 Hartree
207	RY(1)C18	207	0.002386806	0.840164477 Hartree
208	RY(2)C18	208	0.000637200	1.576846567 Hartree
209	RY(3)C18	209	0.000382170	0.907232482 Hartree
210	RY(4)C18	210	0.000050173	1.754214882 Hartree
211	RY(5)C18	211	0.000019666	1.776200669 Hartree
212	RY(6)C18	212	0.000010564	2.197108620 Hartree
213	RY(7)C18	213	0.000009170	2.234601891 Hartree
214	RY(8)C18	214	0.000004626	2.672862138 Hartree
215	RY(9)C18	215	0.000002011	2.077980317 Hartree
216	RY(10)C18	216	0.000002485	1.860491719 Hartree
217	RY(1)H19	217	0.000888133	0.676138296 Hartree
218	RY(1)H20	218	0.001004386	0.713988717 Hartree
219	RY(1)H21	219	0.001288279	0.677079612 Hartree
220	RY(1)H22	220	0.001282162	0.621561501 Hartree
221	RY(1)H23	221	0.001447956	0.706981813 Hartree
222	RY(1)H24	222	0.001233495	0.661719717 Hartree
223	RY(1)H25	223	0.001578636	0.691380388 Hartree
224	RY(1)H26	224	0.001459324	0.677551548 Hartree
225	RY(1)C27	225	0.002374515	0.925039396 Hartree
226	RY(2)C27	226	0.002182915	0.930346017 Hartree
227	RY(3)C27	227	0.000934207	1.194406032 Hartree
228	RY(4)C27	228	0.000117382	1.024035293 Hartree
229	RY(5)C27	229	0.000039505	1.911790175 Hartree
230	RY(6)C27	230	0.000014058	2.051871493 Hartree
231	RY(7)C27	231	0.000011681	1.903600067 Hartree
232	RY(8)C27	232	0.000007973	2.139949527 Hartree
233	RY(9)C27	233	0.000006500	2.148140527 Hartree
234	RY(10)C27	234	0.000001913	3.874660886 Hartree
235	RY(1)H28	235	0.000930047	0.735165387 Hartree
236	RY(1)H29	236	0.000970376	0.686002141 Hartree
237	RY(1)H30	237	0.000831239	0.720380463 Hartree
238	RY(1)C31	238	0.002564256	0.914532775 Hartree
239	RY(2)C31	239	0.002473512	0.905051082 Hartree
240	RY(3)C31	240	0.000778690	1.243016374 Hartree
241	RY(4)C31	241	0.000078274	1.093315612 Hartree
242	RY(5)C31	242	0.000018984	2.039634036 Hartree
243	RY(6)C31	243	0.000012930	1.973685986 Hartree
244	RY(7)C31	244	0.000011604	1.899473837 Hartree
245	RY(8)C31	245	0.000004996	2.106107066 Hartree
246	RY(9)C31	246	0.000003474	2.586902353 Hartree
247	RY(10)C31	247	0.000001089	3.312480468 Hartree
248	RY(1)H32	248	0.001122812	0.725824105 Hartree
249	RY(1)H33	249	0.000952547	0.682696907 Hartree
250	RY(1)H34	250	0.000982314	0.689526932 Hartree

Quote

ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. -- TIMOTHY FERRIS, "GALAXIES"