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	-582.620539399 Hartree
Dipole Moment	3.6590 Debye
Server	batch (526834)
CPU time	2830.3 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	2.2723402	0.07579711028
b	0.1647848	0.00549662927
c	0.1570388	0.00523825052

Molecular Orbitals

Display Range		- / 250
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.11877 Hartree
2	-	2	-10.26165 Hartree
3	-	2	-10.21076 Hartree
4	-	2	-10.20132 Hartree
5	-	2	-10.19375 Hartree
6	-	2	-10.19310 Hartree
7	-	2	-10.19149 Hartree
8	-	2	-10.19052 Hartree
9	-	2	-10.18961 Hartree
10	-	2	-10.18453 Hartree
11	-	2	-10.18294 Hartree
12	-	2	-10.18065 Hartree
13	-	2	-10.18002 Hartree
14	-	2	-10.17910 Hartree
15	-	2	-1.01690 Hartree
16	-	2	-0.83531 Hartree
17	-	2	-0.81280 Hartree
18	-	2	-0.78723 Hartree
19	-	2	-0.75270 Hartree
20	-	2	-0.73326 Hartree
21	-	2	-0.69546 Hartree
22	-	2	-0.69306 Hartree
23	-	2	-0.67888 Hartree
24	-	2	-0.62503 Hartree
25	-	2	-0.59150 Hartree
26	-	2	-0.53593 Hartree
27	-	2	-0.52339 Hartree
28	-	2	-0.51080 Hartree
29	-	2	-0.47959 Hartree
30	-	2	-0.46614 Hartree
31	-	2	-0.46377 Hartree
32	-	2	-0.44312 Hartree
33	-	2	-0.43804 Hartree
34	-	2	-0.43268 Hartree
35	-	2	-0.42992 Hartree
36	-	2	-0.42070 Hartree
37	-	2	-0.41509 Hartree
38	-	2	-0.40282 Hartree
39	-	2	-0.38602 Hartree
40	-	2	-0.38296 Hartree
41	-	2	-0.38072 Hartree
42	-	2	-0.37579 Hartree
43	-	2	-0.37411 Hartree
44	-	2	-0.37021 Hartree
45	-	2	-0.36204 Hartree
46	-	2	-0.35230 Hartree
47	-	2	-0.34674 Hartree
48	-	2	-0.33674 Hartree
49	-	2	-0.32393 Hartree
50	-	2	-0.30917 Hartree
51	-	2	-0.23698 Hartree
52	-	2	-0.23491 Hartree
53	-	2	-0.22174 Hartree
54	-	0	-0.06012 Hartree
55	-	0	0.02523 Hartree
56	-	0	0.03595 Hartree
57	-	0	0.08140 Hartree
58	-	0	0.09307 Hartree
59	-	0	0.09886 Hartree
60	-	0	0.10432 Hartree
61	-	0	0.11246 Hartree
62	-	0	0.12287 Hartree
63	-	0	0.12895 Hartree
64	-	0	0.13922 Hartree
65	-	0	0.14393 Hartree
66	-	0	0.15748 Hartree
67	-	0	0.15974 Hartree
68	-	0	0.16385 Hartree
69	-	0	0.16887 Hartree
70	-	0	0.17262 Hartree
71	-	0	0.17636 Hartree
72	-	0	0.18318 Hartree
73	-	0	0.18747 Hartree
74	-	0	0.19100 Hartree
75	-	0	0.20430 Hartree
76	-	0	0.21971 Hartree
77	-	0	0.22746 Hartree
78	-	0	0.23709 Hartree
79	-	0	0.23785 Hartree
80	-	0	0.25111 Hartree
81	-	0	0.25319 Hartree
82	-	0	0.26499 Hartree
83	-	0	0.28403 Hartree
84	-	0	0.32314 Hartree
85	-	0	0.33553 Hartree
86	-	0	0.33946 Hartree
87	-	0	0.37231 Hartree
88	-	0	0.40931 Hartree
89	-	0	0.45068 Hartree
90	-	0	0.46040 Hartree
91	-	0	0.48966 Hartree
92	-	0	0.49811 Hartree
93	-	0	0.50901 Hartree
94	-	0	0.51543 Hartree
95	-	0	0.52533 Hartree
96	-	0	0.53495 Hartree
97	-	0	0.54747 Hartree
98	-	0	0.55310 Hartree
99	-	0	0.55770 Hartree
100	-	0	0.56640 Hartree
101	-	0	0.57893 Hartree
102	-	0	0.58606 Hartree
103	-	0	0.59581 Hartree
104	-	0	0.59876 Hartree
105	-	0	0.61117 Hartree
106	-	0	0.62907 Hartree
107	-	0	0.63506 Hartree
108	-	0	0.64641 Hartree
109	-	0	0.65925 Hartree
110	-	0	0.66513 Hartree
111	-	0	0.68844 Hartree
112	-	0	0.69283 Hartree
113	-	0	0.70161 Hartree
114	-	0	0.71304 Hartree
115	-	0	0.72768 Hartree
116	-	0	0.73149 Hartree
117	-	0	0.74054 Hartree
118	-	0	0.74456 Hartree
119	-	0	0.74871 Hartree
120	-	0	0.77547 Hartree
121	-	0	0.78412 Hartree
122	-	0	0.80353 Hartree
123	-	0	0.82384 Hartree
124	-	0	0.82826 Hartree
125	-	0	0.83334 Hartree
126	-	0	0.83921 Hartree
127	-	0	0.84244 Hartree
128	-	0	0.86475 Hartree
129	-	0	0.87285 Hartree
130	-	0	0.87874 Hartree
131	-	0	0.88913 Hartree
132	-	0	0.89329 Hartree
133	-	0	0.89535 Hartree
134	-	0	0.90081 Hartree
135	-	0	0.90569 Hartree
136	-	0	0.91500 Hartree
137	-	0	0.92128 Hartree
138	-	0	0.92756 Hartree
139	-	0	0.94444 Hartree
140	-	0	0.94860 Hartree
141	-	0	0.95141 Hartree
142	-	0	0.95879 Hartree
143	-	0	0.96931 Hartree
144	-	0	0.97896 Hartree
145	-	0	0.99172 Hartree
146	-	0	1.01435 Hartree
147	-	0	1.03348 Hartree
148	-	0	1.03958 Hartree
149	-	0	1.04987 Hartree
150	-	0	1.07828 Hartree
151	-	0	1.12605 Hartree
152	-	0	1.16556 Hartree
153	-	0	1.17431 Hartree
154	-	0	1.17566 Hartree
155	-	0	1.21953 Hartree
156	-	0	1.23422 Hartree
157	-	0	1.27998 Hartree
158	-	0	1.29480 Hartree
159	-	0	1.31760 Hartree
160	-	0	1.35195 Hartree
161	-	0	1.36070 Hartree
162	-	0	1.37320 Hartree
163	-	0	1.40427 Hartree
164	-	0	1.41329 Hartree
165	-	0	1.42615 Hartree
166	-	0	1.43497 Hartree
167	-	0	1.44777 Hartree
168	-	0	1.46825 Hartree
169	-	0	1.48042 Hartree
170	-	0	1.50125 Hartree
171	-	0	1.54062 Hartree
172	-	0	1.61462 Hartree
173	-	0	1.62440 Hartree
174	-	0	1.67095 Hartree
175	-	0	1.69842 Hartree
176	-	0	1.71476 Hartree
177	-	0	1.74709 Hartree
178	-	0	1.79881 Hartree
179	-	0	1.80973 Hartree
180	-	0	1.81187 Hartree
181	-	0	1.82321 Hartree
182	-	0	1.84334 Hartree
183	-	0	1.84495 Hartree
184	-	0	1.85363 Hartree
185	-	0	1.86760 Hartree
186	-	0	1.90020 Hartree
187	-	0	1.90222 Hartree
188	-	0	1.92138 Hartree
189	-	0	1.92849 Hartree
190	-	0	1.93237 Hartree
191	-	0	1.94574 Hartree
192	-	0	1.97371 Hartree
193	-	0	1.98964 Hartree
194	-	0	2.01675 Hartree
195	-	0	2.02346 Hartree
196	-	0	2.04500 Hartree
197	-	0	2.05222 Hartree
198	-	0	2.06757 Hartree
199	-	0	2.07674 Hartree
200	-	0	2.11064 Hartree
201	-	0	2.13421 Hartree
202	-	0	2.15811 Hartree
203	-	0	2.17458 Hartree
204	-	0	2.19569 Hartree
205	-	0	2.22127 Hartree
206	-	0	2.22798 Hartree
207	-	0	2.27307 Hartree
208	-	0	2.27610 Hartree
209	-	0	2.29024 Hartree
210	-	0	2.30619 Hartree
211	-	0	2.34616 Hartree
212	-	0	2.36157 Hartree
213	-	0	2.37060 Hartree
214	-	0	2.38754 Hartree
215	-	0	2.40070 Hartree
216	-	0	2.41003 Hartree
217	-	0	2.42221 Hartree
218	-	0	2.44207 Hartree
219	-	0	2.48420 Hartree
220	-	0	2.49420 Hartree
221	-	0	2.51920 Hartree
222	-	0	2.52951 Hartree
223	-	0	2.56377 Hartree
224	-	0	2.61096 Hartree
225	-	0	2.64626 Hartree
226	-	0	2.68549 Hartree
227	-	0	2.69537 Hartree
228	-	0	2.72916 Hartree
229	-	0	2.82342 Hartree
230	-	0	2.87025 Hartree
231	-	0	2.89645 Hartree
232	-	0	2.95090 Hartree
233	-	0	2.98207 Hartree
234	-	0	3.05815 Hartree
235	-	0	3.11235 Hartree
236	-	0	3.15902 Hartree
237	-	0	3.96892 Hartree
238	-	0	4.08324 Hartree
239	-	0	4.10666 Hartree
240	-	0	4.15227 Hartree
241	-	0	4.21186 Hartree
242	-	0	4.22177 Hartree
243	-	0	4.24352 Hartree
244	-	0	4.28243 Hartree
245	-	0	4.31168 Hartree
246	-	0	4.33958 Hartree
247	-	0	4.47614 Hartree
248	-	0	4.50565 Hartree
249	-	0	4.56522 Hartree
250	-	0	4.59234 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.69205
2	C	-0.00951
3	C	-0.23076
4	C	-0.47105
5	C	-0.47193
6	C	0.05595
7	C	-0.27252
8	C	-0.15169
9	C	-0.33500
10	C	0.53556
11	C	-0.76437
12	H	0.25470
13	H	0.24663
14	H	0.24655
15	O	-0.56428
16	H	0.22369
17	H	0.24372
18	H	0.22787
19	C	-0.70765
20	H	0.24508
21	H	0.24584
22	H	0.24568
23	H	0.24432
24	H	0.23911
25	H	0.24494
26	H	0.22977
27	H	0.21853
28	C	-0.69967
29	H	0.23395
30	H	0.24006
31	H	0.23940
32	H	0.23663
33	H	0.23606
34	H	0.23643

Natural Atomic Orbitals

Display Range		- / 250
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994497	-10.180619104 Hartree
2	C1 Val(2s)	1.104385705	-0.180390450 Hartree
3	C1 Ryd(3s)	0.000196576	1.278327292 Hartree
4	C1 Ryd(4s)	0.000025919	4.252852083 Hartree
5	C1 Val(2p)	1.154561786	-0.064872093 Hartree
6	C1 Ryd(3p)	0.001293700	0.585742949 Hartree
7	C1 Val(2p)	1.192013518	-0.072337793 Hartree
8	C1 Ryd(3p)	0.002058406	0.655977669 Hartree
9	C1 Val(2p)	1.233107542	-0.083499988 Hartree
10	C1 Ryd(3p)	0.000193627	0.636545793 Hartree
11	C1 Ryd(3d)	0.000745431	2.127760709 Hartree
12	C1 Ryd(3d)	0.001497217	2.163970504 Hartree
13	C1 Ryd(3d)	0.000399715	1.860627791 Hartree
14	C1 Ryd(3d)	0.000806763	2.108202627 Hartree
15	C1 Ryd(3d)	0.000773283	2.051656824 Hartree
16	C2 Cor(1s)	1.999996597	-10.193703800 Hartree
17	C2 Val(2s)	0.897266166	-0.069154113 Hartree
18	C2 Ryd(3s)	0.000379281	1.001413471 Hartree
19	C2 Ryd(4s)	0.000074475	4.322909535 Hartree
20	C2 Val(2p)	1.078952308	0.007756477 Hartree
21	C2 Ryd(3p)	0.002593640	0.849084137 Hartree
22	C2 Val(2p)	1.034809117	-0.006814068 Hartree
23	C2 Ryd(3p)	0.003651630	1.040072694 Hartree
24	C2 Val(2p)	0.986040568	-0.081796021 Hartree
25	C2 Ryd(3p)	0.002355073	0.705720919 Hartree
26	C2 Ryd(3d)	0.000812697	2.400261016 Hartree
27	C2 Ryd(3d)	0.000884717	1.993530731 Hartree
28	C2 Ryd(3d)	0.000371150	1.947076723 Hartree
29	C2 Ryd(3d)	0.000838534	2.372551514 Hartree
30	C2 Ryd(3d)	0.000487124	2.200142988 Hartree
31	C3 Cor(1s)	1.999996101	-10.179078935 Hartree
32	C3 Val(2s)	0.955788605	-0.080616015 Hartree
33	C3 Ryd(3s)	0.001039395	1.120377780 Hartree
34	C3 Ryd(4s)	0.000061740	4.232187276 Hartree
35	C3 Val(2p)	1.058320203	0.018364613 Hartree
36	C3 Ryd(3p)	0.002224307	0.777027365 Hartree
37	C3 Val(2p)	1.163400576	-0.035412756 Hartree
38	C3 Ryd(3p)	0.004028413	1.039381115 Hartree
39	C3 Val(2p)	1.039551005	-0.089798283 Hartree
40	C3 Ryd(3p)	0.002743635	0.680808296 Hartree
41	C3 Ryd(3d)	0.000729263	2.319271518 Hartree
42	C3 Ryd(3d)	0.000773817	2.008698503 Hartree
43	C3 Ryd(3d)	0.000279450	1.849809170 Hartree
44	C3 Ryd(3d)	0.001168328	2.367290541 Hartree
45	C3 Ryd(3d)	0.000651980	2.181065628 Hartree
46	C4 Cor(1s)	1.999994068	-10.191449763 Hartree
47	C4 Val(2s)	1.039193972	-0.157139621 Hartree
48	C4 Ryd(3s)	0.000764579	1.416760686 Hartree
49	C4 Ryd(4s)	0.000033193	4.350101271 Hartree
50	C4 Val(2p)	1.079406123	-0.052815501 Hartree
51	C4 Ryd(3p)	0.002591892	0.761843882 Hartree
52	C4 Val(2p)	1.213053005	-0.077500220 Hartree
53	C4 Ryd(3p)	0.003551506	0.852629374 Hartree
54	C4 Val(2p)	1.127479092	-0.067927751 Hartree
55	C4 Ryd(3p)	0.000878785	0.649626419 Hartree
56	C4 Ryd(3d)	0.000621485	2.124714478 Hartree
57	C4 Ryd(3d)	0.001091183	2.190101908 Hartree
58	C4 Ryd(3d)	0.000788136	2.001526882 Hartree
59	C4 Ryd(3d)	0.000906173	2.153677552 Hartree
60	C4 Ryd(3d)	0.000694770	2.071686437 Hartree
61	C5 Cor(1s)	1.999994141	-10.193054470 Hartree
62	C5 Val(2s)	1.040360310	-0.161786869 Hartree
63	C5 Ryd(3s)	0.000677113	1.448226705 Hartree
64	C5 Ryd(4s)	0.000036303	4.315204015 Hartree
65	C5 Val(2p)	1.063493004	-0.053631626 Hartree
66	C5 Ryd(3p)	0.002044704	0.747327311 Hartree
67	C5 Val(2p)	1.221985052	-0.085813445 Hartree
68	C5 Ryd(3p)	0.004444969	0.884721615 Hartree
69	C5 Val(2p)	1.133843086	-0.072470482 Hartree
70	C5 Ryd(3p)	0.000917615	0.656866073 Hartree
71	C5 Ryd(3d)	0.000599581	2.096613774 Hartree
72	C5 Ryd(3d)	0.000959713	2.170397862 Hartree
73	C5 Ryd(3d)	0.000881876	2.008144872 Hartree
74	C5 Ryd(3d)	0.000997935	2.204065419 Hartree
75	C5 Ryd(3d)	0.000697950	2.063336555 Hartree
76	C6 Cor(1s)	1.999996202	-10.210720896 Hartree
77	C6 Val(2s)	0.900001008	-0.083957944 Hartree
78	C6 Ryd(3s)	0.000700984	1.066899695 Hartree
79	C6 Ryd(4s)	0.000062547	4.329462532 Hartree
80	C6 Val(2p)	1.058903683	-0.005494181 Hartree
81	C6 Ryd(3p)	0.003159082	0.940074137 Hartree
82	C6 Val(2p)	1.046696980	-0.013274226 Hartree
83	C6 Ryd(3p)	0.003453102	1.035744653 Hartree
84	C6 Val(2p)	0.924492588	-0.095305219 Hartree
85	C6 Ryd(3p)	0.003196913	0.719259689 Hartree
86	C6 Ryd(3d)	0.000855603	2.404171421 Hartree
87	C6 Ryd(3d)	0.000700498	1.971565447 Hartree
88	C6 Ryd(3d)	0.000508696	1.934766441 Hartree
89	C6 Ryd(3d)	0.000832637	2.380989314 Hartree
90	C6 Ryd(3d)	0.000488299	2.225079719 Hartree
91	C7 Cor(1s)	1.999996465	-10.190498595 Hartree
92	C7 Val(2s)	0.956113621	-0.081425110 Hartree
93	C7 Ryd(3s)	0.000820386	1.227121398 Hartree
94	C7 Ryd(4s)	0.000054522	4.023338966 Hartree
95	C7 Val(2p)	1.065890731	0.004210532 Hartree
96	C7 Ryd(3p)	0.002693456	0.814354273 Hartree
97	C7 Val(2p)	1.191407898	-0.048014220 Hartree
98	C7 Ryd(3p)	0.005401210	1.095075970 Hartree
99	C7 Val(2p)	1.045959380	-0.102234497 Hartree
100	C7 Ryd(3p)	0.000613127	0.639390518 Hartree
101	C7 Ryd(3d)	0.000779872	2.359048130 Hartree
102	C7 Ryd(3d)	0.000624371	1.988261466 Hartree
103	C7 Ryd(3d)	0.000381045	1.830390883 Hartree
104	C7 Ryd(3d)	0.001102546	2.401165683 Hartree
105	C7 Ryd(3d)	0.000682529	2.198852464 Hartree
106	C8 Cor(1s)	1.999996442	-10.201275232 Hartree
107	C8 Val(2s)	0.971032105	-0.090654729 Hartree
108	C8 Ryd(3s)	0.001160906	1.132292419 Hartree
109	C8 Ryd(4s)	0.000054931	4.099171420 Hartree
110	C8 Val(2p)	1.058802093	0.007530833 Hartree
111	C8 Ryd(3p)	0.004500896	0.864740084 Hartree
112	C8 Val(2p)	1.204529586	-0.046343323 Hartree
113	C8 Ryd(3p)	0.005032077	1.056308398 Hartree
114	C8 Val(2p)	0.902541035	-0.098457625 Hartree
115	C8 Ryd(3p)	0.000337636	0.636736000 Hartree
116	C8 Ryd(3d)	0.000805063	2.394745615 Hartree
117	C8 Ryd(3d)	0.000757516	1.978335499 Hartree
118	C8 Ryd(3d)	0.000398125	1.827588831 Hartree
119	C8 Ryd(3d)	0.001058209	2.384994872 Hartree
120	C8 Ryd(3d)	0.000685123	2.189829250 Hartree
121	C9 Cor(1s)	1.999996463	-10.184515236 Hartree
122	C9 Val(2s)	0.998555756	-0.106935172 Hartree
123	C9 Ryd(3s)	0.001297974	1.047879859 Hartree
124	C9 Ryd(4s)	0.000085320	4.209058950 Hartree
125	C9 Val(2p)	1.074481770	-0.013085957 Hartree
126	C9 Ryd(3p)	0.003278937	0.803295367 Hartree
127	C9 Val(2p)	1.186213145	-0.039471401 Hartree
128	C9 Ryd(3p)	0.003975760	1.094656942 Hartree
129	C9 Val(2p)	1.062539396	-0.106065610 Hartree
130	C9 Ryd(3p)	0.001280658	0.639623464 Hartree
131	C9 Ryd(3d)	0.000766652	2.386944663 Hartree
132	C9 Ryd(3d)	0.000330369	1.967627679 Hartree
133	C9 Ryd(3d)	0.000375675	1.842686054 Hartree
134	C9 Ryd(3d)	0.001159466	2.350656933 Hartree
135	C9 Ryd(3d)	0.000659310	2.203556498 Hartree
136	C10 Cor(1s)	1.999996083	-10.261619404 Hartree
137	C10 Val(2s)	0.856047695	-0.095266152 Hartree
138	C10 Ryd(3s)	0.003965566	1.271017099 Hartree
139	C10 Ryd(4s)	0.000192900	3.748434072 Hartree
140	C10 Val(2p)	0.996205986	-0.004056227 Hartree
141	C10 Ryd(3p)	0.004771913	0.849521505 Hartree
142	C10 Val(2p)	0.810382865	0.055793966 Hartree
143	C10 Ryd(3p)	0.017919396	0.854308742 Hartree
144	C10 Val(2p)	0.765471737	-0.093110674 Hartree
145	C10 Ryd(3p)	0.001839227	0.631870925 Hartree
146	C10 Ryd(3d)	0.003089467	2.490270544 Hartree
147	C10 Ryd(3d)	0.000584829	1.933343561 Hartree
148	C10 Ryd(3d)	0.001782700	2.124001545 Hartree
149	C10 Ryd(3d)	0.001707041	2.404480315 Hartree
150	C10 Ryd(3d)	0.000478132	2.239067357 Hartree
151	C11 Cor(1s)	1.999994410	-10.179981624 Hartree
152	C11 Val(2s)	1.138179377	-0.198985707 Hartree
153	C11 Ryd(3s)	0.000255203	1.366899504 Hartree
154	C11 Ryd(4s)	0.000021018	4.176632020 Hartree
155	C11 Val(2p)	1.186616198	-0.078846686 Hartree
156	C11 Ryd(3p)	0.001536659	0.635094059 Hartree
157	C11 Val(2p)	1.192871712	-0.078367849 Hartree
158	C11 Ryd(3p)	0.001458647	0.604548006 Hartree
159	C11 Val(2p)	1.239114126	-0.090251303 Hartree
160	C11 Ryd(3p)	0.000186479	0.636429765 Hartree
161	C11 Ryd(3d)	0.001124611	2.207214366 Hartree
162	C11 Ryd(3d)	0.000268335	1.797522022 Hartree
163	C11 Ryd(3d)	0.001316771	2.150866441 Hartree
164	C11 Ryd(3d)	0.000555865	2.020850465 Hartree
165	C11 Ryd(3d)	0.000868235	2.081539507 Hartree
166	H12 Val(1s)	0.743683595	0.115310152 Hartree
167	H12 Ryd(2s)	0.001619864	0.656137905 Hartree
168	H13 Val(1s)	0.752596472	0.088431375 Hartree
169	H13 Ryd(2s)	0.000772970	0.660072191 Hartree
170	H14 Val(1s)	0.752671758	0.088362766 Hartree
171	H14 Ryd(2s)	0.000773635	0.660087376 Hartree
172	O15 Cor(1s)	1.999997916	-19.118680532 Hartree
173	O15 Val(2s)	1.700438334	-0.645340399 Hartree
174	O15 Ryd(3s)	0.000417773	1.912181133 Hartree
175	O15 Ryd(4s)	0.000030337	3.617397044 Hartree
176	O15 Val(2p)	1.862518558	-0.235637660 Hartree
177	O15 Ryd(3p)	0.002540369	1.208651950 Hartree
178	O15 Val(2p)	1.601171881	-0.257712910 Hartree
179	O15 Ryd(3p)	0.000338930	1.269187417 Hartree
180	O15 Val(2p)	1.384477321	-0.221421255 Hartree
181	O15 Ryd(3p)	0.000527274	1.041828885 Hartree
182	O15 Ryd(3d)	0.003200021	2.204493368 Hartree
183	O15 Ryd(3d)	0.000200775	1.856461390 Hartree
184	O15 Ryd(3d)	0.003488982	2.044482094 Hartree
185	O15 Ryd(3d)	0.003722042	2.394915667 Hartree
186	O15 Ryd(3d)	0.001205046	2.062388045 Hartree
187	H16 Val(1s)	0.775246799	0.095419599 Hartree
188	H16 Ryd(2s)	0.001061935	0.613527283 Hartree
189	H17 Val(1s)	0.753834196	0.116380036 Hartree
190	H17 Ryd(2s)	0.002450036	0.709514062 Hartree
191	H18 Val(1s)	0.770759935	0.096108764 Hartree
192	H18 Ryd(2s)	0.001374729	0.634537314 Hartree
193	C19 Cor(1s)	1.999994337	-10.189577325 Hartree
194	C19 Val(2s)	1.101287628	-0.187501626 Hartree
195	C19 Ryd(3s)	0.000207519	1.307640480 Hartree
196	C19 Ryd(4s)	0.000023700	4.262990116 Hartree
197	C19 Val(2p)	1.257772650	-0.093591663 Hartree
198	C19 Ryd(3p)	0.002492229	0.703603220 Hartree
199	C19 Val(2p)	1.098827743	-0.061915844 Hartree
200	C19 Ryd(3p)	0.000951765	0.542868830 Hartree
201	C19 Val(2p)	1.241680265	-0.095031894 Hartree
202	C19 Ryd(3p)	0.000235024	0.641899116 Hartree
203	C19 Ryd(3d)	0.000610263	2.072749418 Hartree
204	C19 Ryd(3d)	0.001115741	2.036008822 Hartree
205	C19 Ryd(3d)	0.000659158	1.933441447 Hartree
206	C19 Ryd(3d)	0.000941053	2.184355722 Hartree
207	C19 Ryd(3d)	0.000848972	2.073005762 Hartree
208	H20 Val(1s)	0.754321056	0.106458143 Hartree
209	H20 Ryd(2s)	0.000600321	0.728139677 Hartree
210	H21 Val(1s)	0.753245909	0.088685403 Hartree
211	H21 Ryd(2s)	0.000912624	0.707075310 Hartree
212	H22 Val(1s)	0.753194950	0.087498985 Hartree
213	H22 Ryd(2s)	0.001125931	0.668343729 Hartree
214	H23 Val(1s)	0.753759666	0.095457630 Hartree
215	H23 Ryd(2s)	0.001915483	0.674212512 Hartree
216	H24 Val(1s)	0.759404399	0.097845661 Hartree
217	H24 Ryd(2s)	0.001485099	0.690378171 Hartree
218	H25 Val(1s)	0.753330319	0.099554505 Hartree
219	H25 Ryd(2s)	0.001733821	0.667716277 Hartree
220	H26 Val(1s)	0.769055828	0.101462465 Hartree
221	H26 Ryd(2s)	0.001172654	0.789815864 Hartree
222	H27 Val(1s)	0.780005468	0.100341769 Hartree
223	H27 Ryd(2s)	0.001464389	0.646856774 Hartree
224	C28 Cor(1s)	1.999994410	-10.182909085 Hartree
225	C28 Val(2s)	1.101353578	-0.180387799 Hartree
226	C28 Ryd(3s)	0.000205423	1.297165278 Hartree
227	C28 Ryd(4s)	0.000024730	4.259207986 Hartree
228	C28 Val(2p)	1.238299647	-0.084110256 Hartree
229	C28 Ryd(3p)	0.002123121	0.679295290 Hartree
230	C28 Val(2p)	1.113894469	-0.055869521 Hartree
231	C28 Ryd(3p)	0.001007602	0.564082454 Hartree
232	C28 Val(2p)	1.238343431	-0.087073008 Hartree
233	C28 Ryd(3p)	0.000236718	0.645597993 Hartree
234	C28 Ryd(3d)	0.000960877	2.156272198 Hartree
235	C28 Ryd(3d)	0.001392292	2.129130703 Hartree
236	C28 Ryd(3d)	0.000510890	1.893659917 Hartree
237	C28 Ryd(3d)	0.000570581	2.079992787 Hartree
238	C28 Ryd(3d)	0.000748759	2.042798067 Hartree
239	H29 Val(1s)	0.765376930	0.103738543 Hartree
240	H29 Ryd(2s)	0.000669160	0.723985044 Hartree
241	H30 Val(1s)	0.758733761	0.092166536 Hartree
242	H30 Ryd(2s)	0.001209125	0.668642698 Hartree
243	H31 Val(1s)	0.759426447	0.091429181 Hartree
244	H31 Ryd(2s)	0.001169523	0.668697633 Hartree
245	H32 Val(1s)	0.762531533	0.102490261 Hartree
246	H32 Ryd(2s)	0.000840558	0.673559161 Hartree
247	H33 Val(1s)	0.762698274	0.092714806 Hartree
248	H33 Ryd(2s)	0.001246138	0.669840720 Hartree
249	H34 Val(1s)	0.762300474	0.093105222 Hartree
250	H34 Ryd(2s)	0.001267650	0.669760980 Hartree

Natural Hybrid Orbitals

Display Range		- / 250
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994497	-10.180619104 Hartree
2	CR(1)C2 s(100.00%)	1.999996597	-10.193703800 Hartree
3	CR(1)C3 s(100.00%)	1.999996101	-10.179078935 Hartree
4	CR(1)C4 s(100.00%)	1.999994068	-10.191449763 Hartree
5	CR(1)C5 s(100.00%)	1.999994141	-10.193054470 Hartree
6	CR(1)C6 s(100.00%)	1.999996202	-10.210720896 Hartree
7	CR(1)C7 s(100.00%)	1.999996465	-10.190498595 Hartree
8	CR(1)C8 s(100.00%)	1.999996442	-10.201275232 Hartree
9	CR(1)C9 s(100.00%)	1.999996463	-10.184515236 Hartree
10	CR(1)C10 s(100.00%)	1.999996083	-10.261619404 Hartree
11	CR(1)C11 s(100.00%)	1.999994410	-10.179981624 Hartree
12	CR(1)O15 s(100.00%)	1.999997916	-19.118680532 Hartree
13	CR(1)C19 s(100.00%)	1.999994337	-10.189577325 Hartree
14	CR(1)C28 s(100.00%)	1.999994410	-10.182909085 Hartree
15	LP(1)O15 s(57.95%)p0.72(42.00%)d0.00(0.05%)	1.978194428	-0.528973109 Hartree
16	LP(2)O15 s(0.01%)p99.99(99.82%)d14.29(0.17%)	1.887638723	-0.237433116 Hartree
17	BD(1)C1(C2) 1s(29.31%)p2.41(70.63%)d0.00(0.06%)	0.995214268	-0.049932232 Hartree
18	BD(1)C2(C1) 2s(30.41%)p2.29(69.54%)d0.00(0.05%)	1.001672791	-0.046149889 Hartree
19	BD(1)C1(H32) 1s(24.23%)p3.12(75.68%)d0.00(0.08%)	1.233330538	-0.109895439 Hartree
20	BD(1)H32(C1) 32s(100.00%)	0.762531177	0.102886518 Hartree
21	BD(1)C1(H33) 1s(23.21%)p3.30(76.70%)d0.00(0.08%)	1.229795381	-0.112350005 Hartree
22	BD(1)H33(C1) 33s(100.00%)	0.762695061	0.093909311 Hartree
23	BD(1)C1(H34) 1s(23.22%)p3.30(76.69%)d0.00(0.08%)	1.230234320	-0.112342069 Hartree
24	BD(1)H34(C1) 34s(100.00%)	0.762297128	0.094324484 Hartree
25	BD(1)C2(C3) 2s(38.74%)p1.58(61.20%)d0.00(0.05%)	1.011621477	0.039203985 Hartree
26	BD(1)C3(C2) 3s(39.83%)p1.51(60.10%)d0.00(0.07%)	0.989351056	0.051705134 Hartree
27	BD(2)C2(C3) 2s(0.01%)p1.00(99.92%)d0.00(0.07%)	0.984816342	-0.085749630 Hartree
28	BD(2)C3(C2) 3s(0.02%)p99.99(99.91%)d3.26(0.07%)	1.037088859	-0.094051551 Hartree
29	BD(1)C2(C28) 2s(30.78%)p2.25(69.17%)d0.00(0.05%)	1.001283208	-0.048929536 Hartree
30	BD(1)C28(C2) 28s(29.16%)p2.43(70.78%)d0.00(0.06%)	1.001609447	-0.051193239 Hartree
31	BD(1)C3(C4) 3s(33.19%)p2.01(66.76%)d0.00(0.05%)	0.982169765	-0.032901371 Hartree
32	BD(1)C4(C3) 4s(28.07%)p2.56(71.87%)d0.00(0.05%)	1.013009668	-0.047600432 Hartree
33	BD(1)C3(H27) 3s(26.94%)p2.71(72.97%)d0.00(0.09%)	1.212856435	-0.095763526 Hartree
34	BD(1)H27(C3) 27s(100.00%)	0.779999209	0.101903177 Hartree
35	BD(1)C4(C5) 4s(26.12%)p2.83(73.83%)d0.00(0.05%)	0.987072995	-0.066693976 Hartree
36	BD(1)C5(C4) 5s(26.43%)p2.78(73.53%)d0.00(0.04%)	1.000141435	-0.070939915 Hartree
37	BD(1)C4(H25) 4s(22.43%)p3.45(77.48%)d0.00(0.09%)	1.236453380	-0.113628896 Hartree
38	BD(1)H25(C4) 25s(100.00%)	0.753323093	0.101352409 Hartree
39	BD(1)C4(H26) 4s(23.39%)p3.27(76.53%)d0.00(0.08%)	1.226783240	-0.110729651 Hartree
40	BD(1)H26(C4) 26s(100.00%)	0.769053069	0.102566838 Hartree
41	BD(1)C5(C6) 5s(28.13%)p2.55(71.81%)d0.00(0.06%)	0.993463155	-0.053510031 Hartree
42	BD(1)C6(C5) 6s(31.10%)p2.21(68.85%)d0.00(0.05%)	1.003044129	-0.053058581 Hartree
43	BD(1)C5(H23) 5s(22.41%)p3.46(77.50%)d0.00(0.09%)	1.235685438	-0.117287636 Hartree
44	BD(1)H23(C5) 23s(100.00%)	0.753750350	0.097497723 Hartree
45	BD(1)C5(H24) 5s(23.02%)p3.34(76.89%)d0.00(0.08%)	1.234736169	-0.115312234 Hartree
46	BD(1)H24(C5) 24s(100.00%)	0.759400179	0.099209310 Hartree
47	BD(1)C6(C7) 6s(37.83%)p1.64(62.11%)d0.00(0.06%)	1.002454058	0.023006295 Hartree
48	BD(1)C7(C6) 7s(38.74%)p1.58(61.20%)d0.00(0.07%)	0.996491693	0.025567357 Hartree
49	BD(2)C6(C7) 6s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.921271741	-0.098046189 Hartree
50	BD(2)C7(C6) 7s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.044028798	-0.105252839 Hartree
51	BD(1)C6(C19) 6s(31.00%)p2.22(68.95%)d0.00(0.05%)	1.005858542	-0.061744252 Hartree
52	BD(1)C19(C6) 19s(28.84%)p2.47(71.10%)d0.00(0.06%)	0.996216108	-0.059006271 Hartree
53	BD(1)C7(C8) 7s(33.91%)p1.95(66.03%)d0.00(0.06%)	0.999153003	-0.021291528 Hartree
54	BD(1)C8(C7) 8s(34.35%)p1.91(65.59%)d0.00(0.06%)	0.997592754	-0.019307309 Hartree
55	BD(1)C7(H18) 7s(27.33%)p2.66(72.59%)d0.00(0.08%)	1.223456611	-0.109633990 Hartree
56	BD(1)H18(C7) 18s(100.00%)	0.770753717	0.097644347 Hartree
57	BD(1)C8(C9) 8s(37.55%)p1.66(62.39%)d0.00(0.06%)	1.003551362	0.022160861 Hartree
58	BD(1)C9(C8) 9s(38.19%)p1.62(61.75%)d0.00(0.06%)	0.990069729	0.027930974 Hartree
59	BD(2)C8(C9) 8s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.895308514	-0.100574045 Hartree
60	BD(2)C9(C8) 9s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.061238659	-0.109200810 Hartree
61	BD(1)C8(H17) 8s(28.09%)p2.56(71.83%)d0.00(0.08%)	1.244123582	-0.112921930 Hartree
62	BD(1)H17(C8) 17s(100.00%)	0.753812868	0.119307465 Hartree
63	BD(1)C9(C10) 9s(32.45%)p2.08(67.49%)d0.00(0.06%)	1.051048330	-0.054184004 Hartree
64	BD(1)C10(C9) 10s(34.98%)p1.86(64.95%)d0.00(0.06%)	0.992292621	-0.045732513 Hartree
65	BD(1)C9(H16) 9s(29.33%)p2.41(70.59%)d0.00(0.08%)	1.223466990	-0.112555611 Hartree
66	BD(1)H16(C9) 16s(100.00%)	0.775241702	0.096807277 Hartree
67	BD(1)C10(C11) 10s(33.95%)p1.94(65.99%)d0.00(0.06%)	0.992758051	-0.066965118 Hartree
68	BD(1)C11(C10) 11s(27.50%)p2.63(72.43%)d0.00(0.06%)	1.052613842	-0.077701237 Hartree
69	BD(1)C10(O15) 10s(30.93%)p2.23(68.90%)d0.01(0.17%)	0.689239304	0.101147374 Hartree
70	BD(1)O15(C10) 15s(42.01%)p1.37(57.68%)d0.01(0.30%)	1.318914971	-0.370221856 Hartree
71	BD(2)C10(O15) 10s(0.00%)p1.00(99.78%)d0.00(0.22%)	0.761665037	-0.095709920 Hartree
72	BD(2)O15(C10) 15s(0.00%)p1.00(99.73%)d0.00(0.27%)	1.376436586	-0.220460479 Hartree
73	BD(1)C11(H12) 11s(25.02%)p2.99(74.91%)d0.00(0.08%)	1.251434199	-0.114417847 Hartree
74	BD(1)H12(C11) 12s(100.00%)	0.743682465	0.116038257 Hartree
75	BD(1)C11(H13) 11s(23.73%)p3.21(76.19%)d0.00(0.08%)	1.228649011	-0.119130990 Hartree
76	BD(1)H13(C11) 13s(100.00%)	0.752596125	0.088826284 Hartree
77	BD(1)C11(H14) 11s(23.73%)p3.21(76.19%)d0.00(0.08%)	1.228581592	-0.119128235 Hartree
78	BD(1)H14(C11) 14s(100.00%)	0.752671411	0.088757809 Hartree
79	BD(1)C19(H20) 19s(24.77%)p3.03(75.15%)d0.00(0.08%)	1.241269553	-0.117978752 Hartree
80	BD(1)H20(C19) 20s(100.00%)	0.754320927	0.106699717 Hartree
81	BD(1)C19(H21) 19s(23.22%)p3.30(76.70%)d0.00(0.08%)	1.232567172	-0.121842136 Hartree
82	BD(1)H21(C19) 21s(100.00%)	0.753244402	0.089515131 Hartree
83	BD(1)C19(H22) 19s(23.14%)p3.32(76.77%)d0.00(0.08%)	1.234219777	-0.122425441 Hartree
84	BD(1)H22(C19) 22s(100.00%)	0.753192614	0.088526134 Hartree
85	BD(1)C28(H29) 28s(24.53%)p3.07(75.39%)d0.00(0.08%)	1.230919033	-0.110455601 Hartree
86	BD(1)H29(C28) 29s(100.00%)	0.765376772	0.104002079 Hartree
87	BD(1)C28(H30) 28s(23.15%)p3.32(76.77%)d0.00(0.08%)	1.232347623	-0.114734785 Hartree
88	BD(1)H30(C28) 30s(100.00%)	0.758730803	0.093317325 Hartree
89	BD(1)C28(H31) 28s(23.14%)p3.32(76.78%)d0.00(0.08%)	1.231482733	-0.114651356 Hartree
90	BD(1)H31(C28) 31s(100.00%)	0.759423835	0.092509950 Hartree
91	RY(1)C1 s(0.35%)p99.99(92.18%)d21.39(7.47%)	0.002614905	0.828327049 Hartree
92	RY(2)C1 s(0.02%)p99.99(25.70%)d99.99(74.28%)	0.000541749	1.741029310 Hartree
93	RY(3)C1 s(40.75%)p1.35(55.13%)d0.10(4.11%)	0.000257386	0.972286182 Hartree
94	RY(4)C1 s(53.94%)p0.71(38.29%)d0.14(7.78%)	0.000040250	1.574933913 Hartree
95	RY(5)C1 s(0.39%)p99.99(45.85%)d99.99(53.76%)	0.000018218	1.324582826 Hartree
96	RY(6)C1 s(4.92%)p0.62(3.03%)d18.70(92.05%)	0.000006466	2.058607318 Hartree
97	RY(7)C1 s(85.42%)p0.04(3.41%)d0.13(11.17%)	0.000002898	3.415383987 Hartree
98	RY(8)C1 s(9.16%)p0.38(3.52%)d9.53(87.32%)	0.000002040	2.222194154 Hartree
99	RY(9)C1 s(0.46%)p46.39(21.27%)d99.99(78.27%)	0.000000512	1.677514935 Hartree
100	RY(10)C1 s(4.60%)p2.59(11.92%)d18.16(83.48%)	0.000000259	1.890223986 Hartree
101	RY(1)C2 s(0.02%)p99.99(92.67%)d99.99(7.31%)	0.004071856	1.214260690 Hartree
102	RY(2)C2 s(1.35%)p62.62(84.81%)d10.22(13.84%)	0.002715362	0.909600915 Hartree
103	RY(3)C2 s(6.31%)p13.69(86.41%)d1.15(7.28%)	0.002519071	0.935917972 Hartree
104	RY(4)C2 s(9.73%)p0.13(1.29%)d9.15(88.98%)	0.000359279	2.220553429 Hartree
105	RY(5)C2 s(0.01%)p0.00(0.00%)d1.00(99.99%)	0.000200543	1.894227866 Hartree
106	RY(6)C2 s(58.04%)p0.07(3.84%)d0.66(38.11%)	0.000142606	2.578616710 Hartree
107	RY(7)C2 s(35.72%)p0.19(6.80%)d1.61(57.47%)	0.000075000	2.691528885 Hartree
108	RY(8)C2 s(2.02%)p8.07(16.31%)d40.42(81.67%)	0.000035278	1.814068619 Hartree
109	RY(9)C2 s(49.57%)p0.10(5.01%)d0.92(45.42%)	0.000003319	1.830210971 Hartree
110	RY(10)C2 s(37.30%)p0.08(3.01%)d1.60(59.69%)	0.000000347	2.735395017 Hartree
111	RY(1)C3 s(2.26%)p39.92(90.15%)d3.36(7.59%)	0.004514316	1.192698500 Hartree
112	RY(2)C3 s(2.92%)p30.39(88.64%)d2.89(8.44%)	0.002775869	0.834259773 Hartree
113	RY(3)C3 s(0.90%)p99.99(91.49%)d8.50(7.61%)	0.001449146	0.871782232 Hartree
114	RY(4)C3 s(82.59%)p0.04(3.01%)d0.17(14.40%)	0.000329312	1.305080225 Hartree
115	RY(5)C3 s(22.18%)p0.26(5.78%)d3.25(72.04%)	0.000105265	2.437633765 Hartree
116	RY(6)C3 s(6.03%)p1.88(11.33%)d13.70(82.63%)	0.000066968	1.871381522 Hartree
117	RY(7)C3 s(21.20%)p0.30(6.41%)d3.42(72.39%)	0.000032561	2.527391780 Hartree
118	RY(8)C3 s(17.10%)p0.06(0.94%)d4.79(81.96%)	0.000008892	2.389549235 Hartree
119	RY(9)C3 s(41.17%)p0.05(1.99%)d1.38(56.84%)	0.000008042	2.987021070 Hartree
120	RY(10)C3 s(3.69%)p0.14(0.50%)d25.96(95.81%)	0.000004233	2.142667966 Hartree
121	RY(1)C4 s(0.02%)p99.99(94.81%)d99.99(5.17%)	0.004525735	1.059013491 Hartree
122	RY(2)C4 s(5.87%)p13.73(80.59%)d2.31(13.54%)	0.001859876	0.948950210 Hartree
123	RY(3)C4 s(36.15%)p0.69(25.05%)d1.07(38.81%)	0.000563999	1.506045873 Hartree
124	RY(4)C4 s(1.31%)p29.33(38.54%)d45.77(60.15%)	0.000352305	1.450564781 Hartree
125	RY(5)C4 s(43.37%)p0.33(14.35%)d0.97(42.28%)	0.000246806	1.641231327 Hartree
126	RY(6)C4 s(15.59%)p0.87(13.59%)d4.54(70.83%)	0.000119356	2.083071951 Hartree
127	RY(7)C4 s(14.44%)p1.71(24.63%)d4.22(60.92%)	0.000046883	2.014853080 Hartree
128	RY(8)C4 s(15.50%)p0.38(5.84%)d5.08(78.66%)	0.000012893	2.349270984 Hartree
129	RY(9)C4 s(2.92%)p0.19(0.56%)d33.04(96.52%)	0.000004063	2.026541266 Hartree
130	RY(10)C4 s(64.81%)p0.04(2.34%)d0.51(32.85%)	0.000002695	3.476395787 Hartree
131	RY(1)C5 s(0.02%)p99.99(95.11%)d99.99(4.87%)	0.005001407	1.068942758 Hartree
132	RY(2)C5 s(6.82%)p11.07(75.47%)d2.60(17.71%)	0.001642937	1.019627829 Hartree
133	RY(3)C5 s(54.68%)p0.32(17.44%)d0.51(27.88%)	0.000476893	1.524408006 Hartree
134	RY(4)C5 s(1.42%)p32.68(46.53%)d36.55(52.04%)	0.000369286	1.398286137 Hartree
135	RY(5)C5 s(30.81%)p0.11(3.28%)d2.14(65.91%)	0.000251769	2.003637305 Hartree
136	RY(6)C5 s(6.63%)p4.15(27.50%)d9.93(65.86%)	0.000119841	1.806424027 Hartree
137	RY(7)C5 s(14.66%)p1.74(25.56%)d4.08(59.78%)	0.000034012	2.117989799 Hartree
138	RY(8)C5 s(6.10%)p0.48(2.94%)d14.91(90.96%)	0.000009075	2.132244381 Hartree
139	RY(9)C5 s(56.38%)p0.03(1.88%)d0.74(41.74%)	0.000004581	3.261697422 Hartree
140	RY(10)C5 s(22.48%)p0.20(4.55%)d3.25(72.98%)	0.000003211	2.244993933 Hartree
141	RY(1)C6 s(0.11%)p99.99(92.66%)d66.89(7.23%)	0.004136643	1.211208895 Hartree
142	RY(2)C6 s(0.38%)p99.99(89.49%)d26.30(10.12%)	0.003556142	0.885598484 Hartree
143	RY(3)C6 s(5.85%)p15.03(87.98%)d1.05(6.17%)	0.002547255	0.984137883 Hartree
144	RY(4)C6 s(56.78%)p0.01(0.30%)d0.76(42.91%)	0.000482106	1.654981599 Hartree
145	RY(5)C6 s(12.19%)p0.35(4.30%)d6.85(83.51%)	0.000268486	2.082973688 Hartree
146	RY(6)C6 s(21.50%)p0.11(2.44%)d3.54(76.06%)	0.000211904	2.060514679 Hartree
147	RY(7)C6 s(8.59%)p1.55(13.31%)d9.09(78.10%)	0.000100909	1.801168419 Hartree
148	RY(8)C6 s(0.41%)p19.07(7.86%)d99.99(91.73%)	0.000086520	2.178016727 Hartree
149	RY(9)C6 s(92.96%)p0.02(1.66%)d0.06(5.38%)	0.000030075	3.947784973 Hartree
150	RY(10)C6 s(1.28%)p0.13(0.16%)d77.02(98.56%)	0.000004109	2.193438861 Hartree
151	RY(1)C7 s(1.41%)p65.92(93.26%)d3.76(5.32%)	0.005754322	1.206240331 Hartree
152	RY(2)C7 s(0.01%)p1.00(95.21%)d0.05(4.78%)	0.002374819	0.913411609 Hartree
153	RY(3)C7 s(0.05%)p99.99(41.49%)d99.99(58.45%)	0.000739876	1.410670997 Hartree
154	RY(4)C7 s(1.90%)p29.52(56.22%)d21.98(41.87%)	0.000209981	1.207592002 Hartree
155	RY(5)C7 s(86.52%)p0.04(3.55%)d0.11(9.92%)	0.000172191	1.542963723 Hartree
156	RY(6)C7 s(62.27%)p0.04(2.45%)d0.57(35.28%)	0.000070981	2.783391390 Hartree
157	RY(7)C7 s(4.77%)p1.04(4.98%)d18.94(90.26%)	0.000053704	2.225401325 Hartree
158	RY(8)C7 s(40.91%)p0.06(2.63%)d1.38(56.46%)	0.000010479	3.212627686 Hartree
159	RY(9)C7 s(0.02%)p22.80(0.42%)d99.99(99.56%)	0.000005752	1.795477930 Hartree
160	RY(10)C7 s(2.15%)p0.01(0.02%)d45.59(97.84%)	0.000002485	2.262370463 Hartree
161	RY(1)C8 s(0.86%)p99.99(94.99%)d4.81(4.15%)	0.005798799	1.172035216 Hartree
162	RY(2)C8 s(0.04%)p99.99(97.81%)d50.50(2.14%)	0.003859239	0.903084525 Hartree
163	RY(3)C8 s(0.01%)p1.00(12.80%)d6.81(87.19%)	0.000837225	1.774516339 Hartree
164	RY(4)C8 s(89.89%)p0.03(2.28%)d0.09(7.83%)	0.000390853	1.208642909 Hartree
165	RY(5)C8 s(50.47%)p0.03(1.34%)d0.95(48.19%)	0.000106490	2.863003467 Hartree
166	RY(6)C8 s(1.92%)p1.26(2.41%)d49.93(95.68%)	0.000073125	2.318738695 Hartree
167	RY(7)C8 s(0.03%)p99.99(82.79%)d99.99(17.18%)	0.000045304	0.866338497 Hartree
168	RY(8)C8 s(50.59%)p0.04(1.99%)d0.94(47.42%)	0.000005129	3.412655833 Hartree
169	RY(9)C8 s(6.16%)p0.02(0.10%)d15.22(93.74%)	0.000002636	2.296205199 Hartree
170	RY(10)C8 s(0.05%)p77.29(3.75%)d99.99(96.20%)	0.000000288	1.732239288 Hartree
171	RY(1)C9 s(3.17%)p28.76(91.25%)d1.76(5.57%)	0.004693543	1.183485356 Hartree
172	RY(2)C9 s(4.67%)p19.57(91.36%)d0.85(3.97%)	0.002570548	0.911460191 Hartree
173	RY(3)C9 s(0.01%)p1.00(96.47%)d0.04(3.52%)	0.000890362	0.654677933 Hartree
174	RY(4)C9 s(89.09%)p0.07(6.14%)d0.05(4.76%)	0.000632392	1.116208350 Hartree
175	RY(5)C9 s(0.00%)p1.00(2.00%)d49.11(98.00%)	0.000203131	1.904911632 Hartree
176	RY(6)C9 s(18.42%)p0.17(3.14%)d4.26(78.44%)	0.000141919	2.542846894 Hartree
177	RY(7)C9 s(33.52%)p0.14(4.69%)d1.84(61.79%)	0.000024350	2.909205286 Hartree
178	RY(8)C9 s(43.88%)p0.08(3.46%)d1.20(52.66%)	0.000014483	3.140994979 Hartree
179	RY(9)C9 s(0.00%)p1.00(1.57%)d62.74(98.43%)	0.000004482	1.812541827 Hartree
180	RY(10)C9 s(7.27%)p0.02(0.13%)d12.73(92.60%)	0.000001272	2.352105274 Hartree
181	RY(1)C10 s(12.92%)p6.72(86.89%)d0.01(0.19%)	0.016728166	0.806183614 Hartree
182	RY(2)C10 s(0.20%)p99.99(64.05%)d99.99(35.75%)	0.005875883	1.427046448 Hartree
183	RY(3)C10 s(0.00%)p1.00(40.23%)d1.49(59.77%)	0.002161452	1.508971869 Hartree
184	RY(4)C10 s(1.44%)p24.34(35.10%)d44.02(63.46%)	0.001907640	1.969684729 Hartree
185	RY(5)C10 s(0.00%)p1.00(30.19%)d2.31(69.81%)	0.000807123	1.546220090 Hartree
186	RY(6)C10 s(33.49%)p0.13(4.35%)d1.86(62.16%)	0.000686858	1.981105995 Hartree
187	RY(7)C10 s(73.19%)p0.04(3.11%)d0.32(23.70%)	0.000157160	2.023443312 Hartree
188	RY(8)C10 s(74.55%)p0.09(6.53%)d0.25(18.92%)	0.000130440	3.436776097 Hartree
189	RY(9)C10 s(0.00%)p1.00(29.80%)d2.36(70.20%)	0.000028050	1.569394233 Hartree
190	RY(10)C10 s(4.34%)p0.03(0.12%)d22.02(95.54%)	0.000001670	2.248110370 Hartree
191	RY(1)C11 s(0.22%)p99.99(94.64%)d23.14(5.14%)	0.002009396	0.800233254 Hartree
192	RY(2)C11 s(35.51%)p1.43(50.87%)d0.38(13.62%)	0.000654484	1.059092973 Hartree
193	RY(3)C11 s(0.00%)p1.00(37.90%)d1.64(62.10%)	0.000294599	1.533453086 Hartree
194	RY(4)C11 s(20.03%)p2.22(44.40%)d1.78(35.57%)	0.000083239	1.317455619 Hartree
195	RY(5)C11 s(0.00%)p1.00(27.91%)d2.58(72.08%)	0.000021546	1.578629921 Hartree
196	RY(6)C11 s(15.46%)p0.31(4.79%)d5.16(79.75%)	0.000017690	2.055673321 Hartree
197	RY(7)C11 s(53.89%)p0.01(0.33%)d0.85(45.77%)	0.000010186	3.208455750 Hartree
198	RY(8)C11 s(69.23%)p0.07(4.86%)d0.37(25.91%)	0.000003079	2.496354448 Hartree
199	RY(9)C11 s(0.01%)p1.00(34.28%)d1.92(65.71%)	0.000000028	1.442475435 Hartree
200	RY(10)C11 s(5.67%)p0.05(0.29%)d16.60(94.04%)	0.000000346	2.169699114 Hartree
201	RY(1)H12 s(100.00%)	0.001620994	0.655409800 Hartree
202	RY(1)H13 s(100.00%)	0.000773316	0.659677283 Hartree
203	RY(1)H14 s(100.00%)	0.000773981	0.659692333 Hartree
204	RY(1)O15 s(0.13%)p99.99(98.91%)d7.15(0.96%)	0.002433112	1.177697557 Hartree
205	RY(2)O15 s(0.00%)p1.00(94.38%)d0.06(5.62%)	0.000424147	1.050468991 Hartree
206	RY(3)O15 s(42.50%)p0.92(39.23%)d0.43(18.28%)	0.000153042	1.998204409 Hartree
207	RY(4)O15 s(41.47%)p0.54(22.60%)d0.87(35.94%)	0.000038905	1.937603018 Hartree
208	RY(5)O15 s(82.43%)p0.04(2.92%)d0.18(14.65%)	0.000019580	2.657249199 Hartree
209	RY(6)O15 s(11.77%)p2.33(27.40%)d5.17(60.82%)	0.000014671	1.751366866 Hartree
210	RY(7)O15 s(0.00%)p1.00(1.26%)d78.55(98.74%)	0.000007698	1.831467620 Hartree
211	RY(8)O15 s(15.15%)p0.51(7.71%)d5.09(77.14%)	0.000001344	3.164040520 Hartree
212	RY(9)O15 s(0.00%)p1.00(4.64%)d20.57(95.36%)	0.000000106	2.012658887 Hartree
213	RY(10)O15 s(6.56%)p0.26(1.73%)d13.97(91.70%)	0.000000331	2.028206265 Hartree
214	RY(1)H16 s(100.00%)	0.001067031	0.612139606 Hartree
215	RY(1)H17 s(100.00%)	0.002471364	0.706586634 Hartree
216	RY(1)H18 s(100.00%)	0.001380947	0.633001731 Hartree
217	RY(1)C19 s(0.24%)p99.99(92.76%)d29.79(7.00%)	0.002404705	0.830784872 Hartree
218	RY(2)C19 s(0.14%)p99.99(33.92%)d99.99(65.94%)	0.000535818	1.600103095 Hartree
219	RY(3)C19 s(24.39%)p3.00(73.25%)d0.10(2.36%)	0.000345325	0.785895110 Hartree
220	RY(4)C19 s(67.69%)p0.38(25.60%)d0.10(6.71%)	0.000052890	1.694944722 Hartree
221	RY(5)C19 s(9.79%)p2.07(20.28%)d7.15(69.93%)	0.000018646	1.743185024 Hartree
222	RY(6)C19 s(13.71%)p1.12(15.36%)d5.17(70.93%)	0.000009208	2.057500868 Hartree
223	RY(7)C19 s(2.25%)p13.74(30.97%)d29.63(66.78%)	0.000006071	1.559644378 Hartree
224	RY(8)C19 s(31.27%)p0.08(2.47%)d2.12(66.26%)	0.000003503	2.788895670 Hartree
225	RY(9)C19 s(46.64%)p0.07(3.25%)d1.07(50.11%)	0.000004169	2.614771704 Hartree
226	RY(10)C19 s(3.92%)p0.61(2.41%)d23.89(93.67%)	0.000000766	2.066049061 Hartree
227	RY(1)H20 s(100.00%)	0.000600451	0.727898102 Hartree
228	RY(1)H21 s(100.00%)	0.000914131	0.706245583 Hartree
229	RY(1)H22 s(100.00%)	0.001128267	0.667316580 Hartree
230	RY(1)H23 s(100.00%)	0.001924798	0.672172419 Hartree
231	RY(1)H24 s(100.00%)	0.001489320	0.689014522 Hartree
232	RY(1)H25 s(100.00%)	0.001741047	0.665918373 Hartree
233	RY(1)H26 s(100.00%)	0.001175413	0.788711491 Hartree
234	RY(1)H27 s(100.00%)	0.001470648	0.645295367 Hartree
235	RY(1)C28 s(0.40%)p99.99(91.34%)d20.57(8.26%)	0.002368143	0.846787533 Hartree
236	RY(2)C28 s(0.05%)p99.99(27.68%)d99.99(72.27%)	0.000521852	1.700375388 Hartree
237	RY(3)C28 s(27.60%)p2.53(69.88%)d0.09(2.52%)	0.000319672	0.815629074 Hartree
238	RY(4)C28 s(65.89%)p0.43(28.28%)d0.09(5.83%)	0.000052750	1.573158860 Hartree
239	RY(5)C28 s(0.25%)p99.99(60.78%)d99.99(38.97%)	0.000032746	1.145133895 Hartree
240	RY(6)C28 s(21.04%)p0.23(4.94%)d3.52(74.02%)	0.000008563	2.155605845 Hartree
241	RY(7)C28 s(19.52%)p0.13(2.58%)d3.99(77.90%)	0.000004723	2.533249735 Hartree
242	RY(8)C28 s(7.07%)p1.25(8.87%)d11.89(84.06%)	0.000002609	1.927665396 Hartree
243	RY(9)C28 s(56.34%)p0.08(4.73%)d0.69(38.93%)	0.000002014	3.095033737 Hartree
244	RY(10)C28 s(1.85%)p0.66(1.21%)d52.47(96.94%)	0.000000210	1.938157604 Hartree
245	RY(1)H29 s(100.00%)	0.000669318	0.723721508 Hartree
246	RY(1)H30 s(100.00%)	0.001212083	0.667491910 Hartree
247	RY(1)H31 s(100.00%)	0.001172136	0.667616864 Hartree
248	RY(1)H32 s(100.00%)	0.000840914	0.673162904 Hartree
249	RY(1)H33 s(100.00%)	0.001249352	0.668646215 Hartree
250	RY(1)H34 s(100.00%)	0.001270996	0.668541718 Hartree

Natural Bond Orbitals

Display Range		- / 250
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	465	1.999994497	-10.180619104 Hartree
2	CR(1)C2	466	1.999996597	-10.193703800 Hartree
3	CR(1)C3	467	1.999996101	-10.179078935 Hartree
4	CR(1)C4	468	1.999994068	-10.191449763 Hartree
5	CR(1)C5	469	1.999994141	-10.193054470 Hartree
6	CR(1)C6	470	1.999996202	-10.210720896 Hartree
7	CR(1)C7	471	1.999996465	-10.190498595 Hartree
8	CR(1)C8	472	1.999996442	-10.201275232 Hartree
9	CR(1)C9	473	1.999996463	-10.184515236 Hartree
10	CR(1)C10	474	1.999996083	-10.261619404 Hartree
11	CR(1)C11	475	1.999994410	-10.179981624 Hartree
12	CR(1)O15	476	1.999997916	-19.118680532 Hartree
13	CR(1)C19	477	1.999994337	-10.189577325 Hartree
14	CR(1)C28	478	1.999994410	-10.182909085 Hartree
15	LP(1)O15	479	1.978194428	-0.528973109 Hartree
16	LP(2)O15	480	1.887638723	-0.237433116 Hartree
17	BD(1)C1-C2	481, 482	1.981108360	-0.522442287 Hartree
18	BD(1)C1-H32	483, 484	1.990597162	-0.465538187 Hartree
19	BD(1)C1-H33	485, 486	1.981942261	-0.463187129 Hartree
20	BD(1)C1-H34	487, 488	1.981960496	-0.463072215 Hartree
21	BD(1)C2-C3	489, 490	1.982602539	-0.602082632 Hartree
22	BD(2)C2-C3	491, 492	1.941963801	-0.252542394 Hartree
23	BD(1)C2-C28	493, 494	1.982631664	-0.526970895 Hartree
24	BD(1)C3-C4	495, 496	1.979919399	-0.524436942 Hartree
25	BD(1)C3-H27	497, 498	1.976803088	-0.463782936 Hartree
26	BD(1)C4-C5	499, 500	1.964803727	-0.501903083 Hartree
27	BD(1)C4-H25	501, 502	1.974005330	-0.458164273 Hartree
28	BD(1)C4-H26	503, 504	1.981143501	-0.466675210 Hartree
29	BD(1)C5-C6	505, 506	1.976425061	-0.530889960 Hartree
30	BD(1)C5-H23	507, 508	1.973593244	-0.462259358 Hartree
31	BD(1)C5-H24	509, 510	1.981875878	-0.464701550 Hartree
32	BD(1)C6-C7	511, 512	1.981775791	-0.608957605 Hartree
33	BD(2)C6-C7	513, 514	1.844576507	-0.258991539 Hartree
34	BD(1)C6-C19	515, 516	1.982800289	-0.539422961 Hartree
35	BD(1)C7-C8	517, 518	1.980101582	-0.566159122 Hartree
36	BD(1)C7-H18	519, 520	1.977207621	-0.474703261 Hartree
37	BD(1)C8-C9	521, 522	1.983351276	-0.604985604 Hartree
38	BD(2)C8-C9	523, 524	1.830224236	-0.258596052 Hartree
39	BD(1)C8-H17	525, 526	1.975483118	-0.477842492 Hartree
40	BD(1)C9-C10	527, 528	1.984443136	-0.564223462 Hartree
41	BD(1)C9-H16	529, 530	1.982187553	-0.484416048 Hartree
42	BD(1)C10-C11	531, 532	1.991372789	-0.543653950 Hartree
43	BD(1)C10-O15	533, 534	1.996284398	-0.877584878 Hartree
44	BD(2)C10-O15	535, 536	1.973552299	-0.350448093 Hartree
45	BD(1)C11-H12	537, 538	1.990706548	-0.466920887 Hartree
46	BD(1)C11-H13	539, 540	1.975357486	-0.472304666 Hartree
47	BD(1)C11-H14	541, 542	1.975365535	-0.472323326 Hartree
48	BD(1)C19-H20	543, 544	1.989573551	-0.475796747 Hartree
49	BD(1)C19-H21	545, 546	1.976192269	-0.472499860 Hartree
50	BD(1)C19-H22	547, 548	1.978116693	-0.471402780 Hartree
51	BD(1)C28-H29	549, 550	1.989662836	-0.470297451 Hartree
52	BD(1)C28-H30	551, 552	1.980839562	-0.464607330 Hartree
53	BD(1)C28-H31	553, 554	1.980929197	-0.464882440 Hartree
54	BD*(1)C1-C2		0.015778699	0.426360166 Hartree
55	BD*(1)C1-H32		0.005264553	0.458529266 Hartree
56	BD*(1)C1-H33		0.010548180	0.444746436 Hartree
57	BD*(1)C1-H34		0.010570952	0.445054630 Hartree
58	BD*(1)C2-C3		0.018369994	0.692991751 Hartree
59	BD*(2)C2-C3		0.079941400	0.072741213 Hartree
60	BD*(1)C2-C28		0.020260991	0.426848120 Hartree
61	BD*(1)C3-C4		0.015260033	0.443935139 Hartree
62	BD*(1)C3-H27		0.016052557	0.469922586 Hartree
63	BD*(1)C4-C5		0.022410704	0.364269192 Hartree
64	BD*(1)C4-H25		0.015771143	0.445887786 Hartree
65	BD*(1)C4-H26		0.014692808	0.458512398 Hartree
66	BD*(1)C5-C6		0.020082223	0.424321347 Hartree
67	BD*(1)C5-H23		0.015842545	0.442469445 Hartree
68	BD*(1)C5-H24		0.012260469	0.448598627 Hartree
69	BD*(1)C6-C7		0.017169960	0.657531257 Hartree
70	BD*(2)C6-C7		0.120724032	0.055692511 Hartree
71	BD*(1)C6-C19		0.019274361	0.418672438 Hartree
72	BD*(1)C7-C8		0.016644175	0.525560285 Hartree
73	BD*(1)C7-H18		0.017002706	0.462713618 Hartree
74	BD*(1)C8-C9		0.010269814	0.655077439 Hartree
75	BD*(2)C8-C9		0.126322938	0.048821196 Hartree
76	BD*(1)C8-H17		0.022453333	0.484228027 Hartree
77	BD*(1)C9-C10		0.058897815	0.464306945 Hartree
78	BD*(1)C9-H16		0.016521139	0.468667714 Hartree
79	BD*(1)C10-C11		0.053999103	0.398987595 Hartree
80	BD*(1)C10-O15		0.011869877	0.608510396 Hartree
81	BD*(2)C10-O15		0.164549324	0.034277694 Hartree
82	BD*(1)C11-H12		0.004410116	0.468541297 Hartree
83	BD*(1)C11-H13		0.005887650	0.441999960 Hartree
84	BD*(1)C11-H14		0.005887468	0.441952900 Hartree
85	BD*(1)C19-H20		0.006016929	0.464517712 Hartree
86	BD*(1)C19-H21		0.009619305	0.440172854 Hartree
87	BD*(1)C19-H22		0.009295698	0.437503473 Hartree
88	BD*(1)C28-H29		0.006632968	0.463843930 Hartree
89	BD*(1)C28-H30		0.010238864	0.443189870 Hartree
90	BD*(1)C28-H31		0.009977371	0.442741034 Hartree
91	RY(1)C1	555	0.002614905	0.828327049 Hartree
92	RY(2)C1	556	0.000541749	1.741029310 Hartree
93	RY(3)C1	557	0.000257386	0.972286182 Hartree
94	RY(4)C1	558	0.000040250	1.574933913 Hartree
95	RY(5)C1	559	0.000018218	1.324582826 Hartree
96	RY(6)C1	560	0.000006466	2.058607318 Hartree
97	RY(7)C1	561	0.000002898	3.415383987 Hartree
98	RY(8)C1	562	0.000002040	2.222194154 Hartree
99	RY(9)C1	563	0.000000512	1.677514935 Hartree
100	RY(10)C1	564	0.000000259	1.890223986 Hartree
101	RY(1)C2	565	0.004071856	1.214260690 Hartree
102	RY(2)C2	566	0.002715362	0.909600915 Hartree
103	RY(3)C2	567	0.002519071	0.935917972 Hartree
104	RY(4)C2	568	0.000359279	2.220553429 Hartree
105	RY(5)C2	569	0.000200543	1.894227866 Hartree
106	RY(6)C2	570	0.000142606	2.578616710 Hartree
107	RY(7)C2	571	0.000075000	2.691528885 Hartree
108	RY(8)C2	572	0.000035278	1.814068619 Hartree
109	RY(9)C2	573	0.000003319	1.830210971 Hartree
110	RY(10)C2	574	0.000000347	2.735395017 Hartree
111	RY(1)C3	575	0.004514316	1.192698500 Hartree
112	RY(2)C3	576	0.002775869	0.834259773 Hartree
113	RY(3)C3	577	0.001449146	0.871782232 Hartree
114	RY(4)C3	578	0.000329312	1.305080225 Hartree
115	RY(5)C3	579	0.000105265	2.437633765 Hartree
116	RY(6)C3	580	0.000066968	1.871381522 Hartree
117	RY(7)C3	581	0.000032561	2.527391780 Hartree
118	RY(8)C3	582	0.000008892	2.389549235 Hartree
119	RY(9)C3	583	0.000008042	2.987021070 Hartree
120	RY(10)C3	584	0.000004233	2.142667966 Hartree
121	RY(1)C4	585	0.004525735	1.059013491 Hartree
122	RY(2)C4	586	0.001859876	0.948950210 Hartree
123	RY(3)C4	587	0.000563999	1.506045873 Hartree
124	RY(4)C4	588	0.000352305	1.450564781 Hartree
125	RY(5)C4	589	0.000246806	1.641231327 Hartree
126	RY(6)C4	590	0.000119356	2.083071951 Hartree
127	RY(7)C4	591	0.000046883	2.014853080 Hartree
128	RY(8)C4	592	0.000012893	2.349270984 Hartree
129	RY(9)C4	593	0.000004063	2.026541266 Hartree
130	RY(10)C4	594	0.000002695	3.476395787 Hartree
131	RY(1)C5	595	0.005001407	1.068942758 Hartree
132	RY(2)C5	596	0.001642937	1.019627829 Hartree
133	RY(3)C5	597	0.000476893	1.524408006 Hartree
134	RY(4)C5	598	0.000369286	1.398286137 Hartree
135	RY(5)C5	599	0.000251769	2.003637305 Hartree
136	RY(6)C5	600	0.000119841	1.806424027 Hartree
137	RY(7)C5	601	0.000034012	2.117989799 Hartree
138	RY(8)C5	602	0.000009075	2.132244381 Hartree
139	RY(9)C5	603	0.000004581	3.261697422 Hartree
140	RY(10)C5	604	0.000003211	2.244993933 Hartree
141	RY(1)C6	605	0.004136643	1.211208895 Hartree
142	RY(2)C6	606	0.003556142	0.885598484 Hartree
143	RY(3)C6	607	0.002547255	0.984137883 Hartree
144	RY(4)C6	608	0.000482106	1.654981599 Hartree
145	RY(5)C6	609	0.000268486	2.082973688 Hartree
146	RY(6)C6	610	0.000211904	2.060514679 Hartree
147	RY(7)C6	611	0.000100909	1.801168419 Hartree
148	RY(8)C6	612	0.000086520	2.178016727 Hartree
149	RY(9)C6	613	0.000030075	3.947784973 Hartree
150	RY(10)C6	614	0.000004109	2.193438861 Hartree
151	RY(1)C7	615	0.005754322	1.206240331 Hartree
152	RY(2)C7	616	0.002374819	0.913411609 Hartree
153	RY(3)C7	617	0.000739876	1.410670997 Hartree
154	RY(4)C7	618	0.000209981	1.207592002 Hartree
155	RY(5)C7	619	0.000172191	1.542963723 Hartree
156	RY(6)C7	620	0.000070981	2.783391390 Hartree
157	RY(7)C7	621	0.000053704	2.225401325 Hartree
158	RY(8)C7	622	0.000010479	3.212627686 Hartree
159	RY(9)C7	623	0.000005752	1.795477930 Hartree
160	RY(10)C7	624	0.000002485	2.262370463 Hartree
161	RY(1)C8	625	0.005798799	1.172035216 Hartree
162	RY(2)C8	626	0.003859239	0.903084525 Hartree
163	RY(3)C8	627	0.000837225	1.774516339 Hartree
164	RY(4)C8	628	0.000390853	1.208642909 Hartree
165	RY(5)C8	629	0.000106490	2.863003467 Hartree
166	RY(6)C8	630	0.000073125	2.318738695 Hartree
167	RY(7)C8	631	0.000045304	0.866338497 Hartree
168	RY(8)C8	632	0.000005129	3.412655833 Hartree
169	RY(9)C8	633	0.000002636	2.296205199 Hartree
170	RY(10)C8	634	0.000000288	1.732239288 Hartree
171	RY(1)C9	635	0.004693543	1.183485356 Hartree
172	RY(2)C9	636	0.002570548	0.911460191 Hartree
173	RY(3)C9	637	0.000890362	0.654677933 Hartree
174	RY(4)C9	638	0.000632392	1.116208350 Hartree
175	RY(5)C9	639	0.000203131	1.904911632 Hartree
176	RY(6)C9	640	0.000141919	2.542846894 Hartree
177	RY(7)C9	641	0.000024350	2.909205286 Hartree
178	RY(8)C9	642	0.000014483	3.140994979 Hartree
179	RY(9)C9	643	0.000004482	1.812541827 Hartree
180	RY(10)C9	644	0.000001272	2.352105274 Hartree
181	RY(1)C10	645	0.016728166	0.806183614 Hartree
182	RY(2)C10	646	0.005875883	1.427046448 Hartree
183	RY(3)C10	647	0.002161452	1.508971869 Hartree
184	RY(4)C10	648	0.001907640	1.969684729 Hartree
185	RY(5)C10	649	0.000807123	1.546220090 Hartree
186	RY(6)C10	650	0.000686858	1.981105995 Hartree
187	RY(7)C10	651	0.000157160	2.023443312 Hartree
188	RY(8)C10	652	0.000130440	3.436776097 Hartree
189	RY(9)C10	653	0.000028050	1.569394233 Hartree
190	RY(10)C10	654	0.000001670	2.248110370 Hartree
191	RY(1)C11	655	0.002009396	0.800233254 Hartree
192	RY(2)C11	656	0.000654484	1.059092973 Hartree
193	RY(3)C11	657	0.000294599	1.533453086 Hartree
194	RY(4)C11	658	0.000083239	1.317455619 Hartree
195	RY(5)C11	659	0.000021546	1.578629921 Hartree
196	RY(6)C11	660	0.000017690	2.055673321 Hartree
197	RY(7)C11	661	0.000010186	3.208455750 Hartree
198	RY(8)C11	662	0.000003079	2.496354448 Hartree
199	RY(9)C11	663	0.000000028	1.442475435 Hartree
200	RY(10)C11	664	0.000000346	2.169699114 Hartree
201	RY(1)H12	665	0.001620994	0.655409800 Hartree
202	RY(1)H13	666	0.000773316	0.659677283 Hartree
203	RY(1)H14	667	0.000773981	0.659692333 Hartree
204	RY(1)O15	668	0.002433112	1.177697557 Hartree
205	RY(2)O15	669	0.000424147	1.050468991 Hartree
206	RY(3)O15	670	0.000153042	1.998204409 Hartree
207	RY(4)O15	671	0.000038905	1.937603018 Hartree
208	RY(5)O15	672	0.000019580	2.657249199 Hartree
209	RY(6)O15	673	0.000014671	1.751366866 Hartree
210	RY(7)O15	674	0.000007698	1.831467620 Hartree
211	RY(8)O15	675	0.000001344	3.164040520 Hartree
212	RY(9)O15	676	0.000000106	2.012658887 Hartree
213	RY(10)O15	677	0.000000331	2.028206265 Hartree
214	RY(1)H16	678	0.001067031	0.612139606 Hartree
215	RY(1)H17	679	0.002471364	0.706586634 Hartree
216	RY(1)H18	680	0.001380947	0.633001731 Hartree
217	RY(1)C19	681	0.002404705	0.830784872 Hartree
218	RY(2)C19	682	0.000535818	1.600103095 Hartree
219	RY(3)C19	683	0.000345325	0.785895110 Hartree
220	RY(4)C19	684	0.000052890	1.694944722 Hartree
221	RY(5)C19	685	0.000018646	1.743185024 Hartree
222	RY(6)C19	686	0.000009208	2.057500868 Hartree
223	RY(7)C19	687	0.000006071	1.559644378 Hartree
224	RY(8)C19	688	0.000003503	2.788895670 Hartree
225	RY(9)C19	689	0.000004169	2.614771704 Hartree
226	RY(10)C19	690	0.000000766	2.066049061 Hartree
227	RY(1)H20	691	0.000600451	0.727898102 Hartree
228	RY(1)H21	692	0.000914131	0.706245583 Hartree
229	RY(1)H22	693	0.001128267	0.667316580 Hartree
230	RY(1)H23	694	0.001924798	0.672172419 Hartree
231	RY(1)H24	695	0.001489320	0.689014522 Hartree
232	RY(1)H25	696	0.001741047	0.665918373 Hartree
233	RY(1)H26	697	0.001175413	0.788711491 Hartree
234	RY(1)H27	698	0.001470648	0.645295367 Hartree
235	RY(1)C28	699	0.002368143	0.846787533 Hartree
236	RY(2)C28	700	0.000521852	1.700375388 Hartree
237	RY(3)C28	701	0.000319672	0.815629074 Hartree
238	RY(4)C28	702	0.000052750	1.573158860 Hartree
239	RY(5)C28	703	0.000032746	1.145133895 Hartree
240	RY(6)C28	704	0.000008563	2.155605845 Hartree
241	RY(7)C28	705	0.000004723	2.533249735 Hartree
242	RY(8)C28	706	0.000002609	1.927665396 Hartree
243	RY(9)C28	707	0.000002014	3.095033737 Hartree
244	RY(10)C28	708	0.000000210	1.938157604 Hartree
245	RY(1)H29	709	0.000669318	0.723721508 Hartree
246	RY(1)H30	710	0.001212083	0.667491910 Hartree
247	RY(1)H31	711	0.001172136	0.667616864 Hartree
248	RY(1)H32	712	0.000840914	0.673162904 Hartree
249	RY(1)H33	713	0.001249352	0.668646215 Hartree
250	RY(1)H34	714	0.001270996	0.668541718 Hartree

Quote

IT MATTERS NOT HOW DEEP YOU PLOW, BUT HOW LONG YOU STAY IN THE FURROW.

WebMO Job Summary

513794: t-t pseudoionone C13H20O, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote