WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₁₅H₁₂O
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-654.03793819 Hartree
Dipole Moment	3.0506 Debye
Server	batch (360723)
CPU time	267.1 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	1.7079101	0.05696974872
b	0.1984937	0.00662103714
c	0.1784855	0.00595363543

Partial Charges

Atom	Symbol	Charge
1	C	-0.131849
2	C	-0.123548
3	C	-0.131407
4	C	-0.170396
5	C	0.169248
6	C	-0.186052
7	H	0.141842
8	C	-0.153797
9	C	-0.202416
10	C	0.377538
11	C	0.068750
12	C	-0.153542
13	C	-0.134315
14	C	-0.118473
15	C	-0.137525
16	C	-0.172933
17	H	0.134872
18	H	0.133859
19	H	0.135658
20	H	0.136834
21	H	0.162999
22	O	-0.491833
23	H	0.135564
24	H	0.168088
25	H	0.132460
26	H	0.135962
27	H	0.136770
28	H	0.137643

Molecular Orbitals

Display Range		- / 264
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.12321 Hartree
2	-	2	-10.26754 Hartree
3	-	2	-10.20838 Hartree
4	-	2	-10.20710 Hartree
5	-	2	-10.20164 Hartree
6	-	2	-10.20127 Hartree
7	-	2	-10.20072 Hartree
8	-	2	-10.20037 Hartree
9	-	2	-10.20003 Hartree
10	-	2	-10.19941 Hartree
11	-	2	-10.19901 Hartree
12	-	2	-10.19811 Hartree
13	-	2	-10.19673 Hartree
14	-	2	-10.19453 Hartree
15	-	2	-10.19218 Hartree
16	-	2	-10.19181 Hartree
17	-	2	-1.02232 Hartree
18	-	2	-0.86642 Hartree
19	-	2	-0.85820 Hartree
20	-	2	-0.80231 Hartree
21	-	2	-0.76452 Hartree
22	-	2	-0.75445 Hartree
23	-	2	-0.74972 Hartree
24	-	2	-0.73779 Hartree
25	-	2	-0.65883 Hartree
26	-	2	-0.62265 Hartree
27	-	2	-0.61354 Hartree
28	-	2	-0.60628 Hartree
29	-	2	-0.57698 Hartree
30	-	2	-0.53975 Hartree
31	-	2	-0.52339 Hartree
32	-	2	-0.51331 Hartree
33	-	2	-0.48133 Hartree
34	-	2	-0.46704 Hartree
35	-	2	-0.45710 Hartree
36	-	2	-0.45312 Hartree
37	-	2	-0.44053 Hartree
38	-	2	-0.42930 Hartree
39	-	2	-0.42536 Hartree
40	-	2	-0.41729 Hartree
41	-	2	-0.41592 Hartree
42	-	2	-0.39948 Hartree
43	-	2	-0.38019 Hartree
44	-	2	-0.37852 Hartree
45	-	2	-0.36206 Hartree
46	-	2	-0.35694 Hartree
47	-	2	-0.35289 Hartree
48	-	2	-0.34777 Hartree
49	-	2	-0.34202 Hartree
50	-	2	-0.30293 Hartree
51	-	2	-0.26018 Hartree
52	-	2	-0.25710 Hartree
53	-	2	-0.25374 Hartree
54	-	2	-0.24387 Hartree
55	-	2	-0.23196 Hartree
56	-	0	-0.07694 Hartree
57	-	0	-0.02335 Hartree
58	-	0	-0.00819 Hartree
59	-	0	-0.00429 Hartree
60	-	0	0.03389 Hartree
61	-	0	0.08134 Hartree
62	-	0	0.09079 Hartree
63	-	0	0.09313 Hartree
64	-	0	0.10546 Hartree
65	-	0	0.13261 Hartree
66	-	0	0.14523 Hartree
67	-	0	0.15443 Hartree
68	-	0	0.16170 Hartree
69	-	0	0.16433 Hartree
70	-	0	0.16885 Hartree
71	-	0	0.17812 Hartree
72	-	0	0.18442 Hartree
73	-	0	0.18691 Hartree
74	-	0	0.19941 Hartree
75	-	0	0.22212 Hartree
76	-	0	0.25201 Hartree
77	-	0	0.26261 Hartree
78	-	0	0.27292 Hartree
79	-	0	0.29238 Hartree
80	-	0	0.29662 Hartree
81	-	0	0.30273 Hartree
82	-	0	0.31355 Hartree
83	-	0	0.33269 Hartree
84	-	0	0.33947 Hartree
85	-	0	0.35383 Hartree
86	-	0	0.37979 Hartree
87	-	0	0.41889 Hartree
88	-	0	0.42257 Hartree
89	-	0	0.46810 Hartree
90	-	0	0.49815 Hartree
91	-	0	0.51015 Hartree
92	-	0	0.51918 Hartree
93	-	0	0.53646 Hartree
94	-	0	0.53870 Hartree
95	-	0	0.54188 Hartree
96	-	0	0.54477 Hartree
97	-	0	0.54903 Hartree
98	-	0	0.55833 Hartree
99	-	0	0.56168 Hartree
100	-	0	0.57141 Hartree
101	-	0	0.57490 Hartree
102	-	0	0.58033 Hartree
103	-	0	0.58102 Hartree
104	-	0	0.58819 Hartree
105	-	0	0.59012 Hartree
106	-	0	0.59742 Hartree
107	-	0	0.60553 Hartree
108	-	0	0.60790 Hartree
109	-	0	0.61256 Hartree
110	-	0	0.61575 Hartree
111	-	0	0.62208 Hartree
112	-	0	0.63059 Hartree
113	-	0	0.64040 Hartree
114	-	0	0.64571 Hartree
115	-	0	0.65355 Hartree
116	-	0	0.65841 Hartree
117	-	0	0.68885 Hartree
118	-	0	0.70313 Hartree
119	-	0	0.72055 Hartree
120	-	0	0.73443 Hartree
121	-	0	0.76350 Hartree
122	-	0	0.77880 Hartree
123	-	0	0.78990 Hartree
124	-	0	0.80110 Hartree
125	-	0	0.81824 Hartree
126	-	0	0.82916 Hartree
127	-	0	0.83168 Hartree
128	-	0	0.83563 Hartree
129	-	0	0.84102 Hartree
130	-	0	0.84679 Hartree
131	-	0	0.86145 Hartree
132	-	0	0.86802 Hartree
133	-	0	0.88827 Hartree
134	-	0	0.90309 Hartree
135	-	0	0.90674 Hartree
136	-	0	0.91660 Hartree
137	-	0	0.92958 Hartree
138	-	0	0.93571 Hartree
139	-	0	0.95253 Hartree
140	-	0	0.96800 Hartree
141	-	0	0.97452 Hartree
142	-	0	0.99503 Hartree
143	-	0	1.00438 Hartree
144	-	0	1.02339 Hartree
145	-	0	1.03063 Hartree
146	-	0	1.05728 Hartree
147	-	0	1.07170 Hartree
148	-	0	1.08163 Hartree
149	-	0	1.11322 Hartree
150	-	0	1.13527 Hartree
151	-	0	1.14395 Hartree
152	-	0	1.16391 Hartree
153	-	0	1.17021 Hartree
154	-	0	1.18239 Hartree
155	-	0	1.21448 Hartree
156	-	0	1.22221 Hartree
157	-	0	1.24065 Hartree
158	-	0	1.25013 Hartree
159	-	0	1.26424 Hartree
160	-	0	1.29666 Hartree
161	-	0	1.30077 Hartree
162	-	0	1.34366 Hartree
163	-	0	1.35545 Hartree
164	-	0	1.40727 Hartree
165	-	0	1.42234 Hartree
166	-	0	1.42819 Hartree
167	-	0	1.43026 Hartree
168	-	0	1.43689 Hartree
169	-	0	1.44808 Hartree
170	-	0	1.45805 Hartree
171	-	0	1.46848 Hartree
172	-	0	1.48191 Hartree
173	-	0	1.48424 Hartree
174	-	0	1.48685 Hartree
175	-	0	1.50237 Hartree
176	-	0	1.50808 Hartree
177	-	0	1.51148 Hartree
178	-	0	1.57744 Hartree
179	-	0	1.58732 Hartree
180	-	0	1.67414 Hartree
181	-	0	1.72803 Hartree
182	-	0	1.76798 Hartree
183	-	0	1.78474 Hartree
184	-	0	1.78707 Hartree
185	-	0	1.80989 Hartree
186	-	0	1.81241 Hartree
187	-	0	1.82554 Hartree
188	-	0	1.82918 Hartree
189	-	0	1.86335 Hartree
190	-	0	1.88789 Hartree
191	-	0	1.89281 Hartree
192	-	0	1.90689 Hartree
193	-	0	1.91496 Hartree
194	-	0	1.92925 Hartree
195	-	0	1.95860 Hartree
196	-	0	1.96679 Hartree
197	-	0	1.98366 Hartree
198	-	0	2.00869 Hartree
199	-	0	2.03475 Hartree
200	-	0	2.04571 Hartree
201	-	0	2.05938 Hartree
202	-	0	2.08042 Hartree
203	-	0	2.09011 Hartree
204	-	0	2.13128 Hartree
205	-	0	2.13457 Hartree
206	-	0	2.13938 Hartree
207	-	0	2.14360 Hartree
208	-	0	2.15353 Hartree
209	-	0	2.16996 Hartree
210	-	0	2.17835 Hartree
211	-	0	2.21279 Hartree
212	-	0	2.24442 Hartree
213	-	0	2.25760 Hartree
214	-	0	2.27629 Hartree
215	-	0	2.28988 Hartree
216	-	0	2.30203 Hartree
217	-	0	2.30490 Hartree
218	-	0	2.31532 Hartree
219	-	0	2.37599 Hartree
220	-	0	2.38528 Hartree
221	-	0	2.44053 Hartree
222	-	0	2.47817 Hartree
223	-	0	2.50148 Hartree
224	-	0	2.53777 Hartree
225	-	0	2.57532 Hartree
226	-	0	2.58375 Hartree
227	-	0	2.59597 Hartree
228	-	0	2.61114 Hartree
229	-	0	2.64653 Hartree
230	-	0	2.65029 Hartree
231	-	0	2.65339 Hartree
232	-	0	2.68417 Hartree
233	-	0	2.70757 Hartree
234	-	0	2.73085 Hartree
235	-	0	2.74181 Hartree
236	-	0	2.74992 Hartree
237	-	0	2.75099 Hartree
238	-	0	2.75985 Hartree
239	-	0	2.81955 Hartree
240	-	0	2.89703 Hartree
241	-	0	2.91141 Hartree
242	-	0	2.96377 Hartree
243	-	0	2.97889 Hartree
244	-	0	3.09328 Hartree
245	-	0	3.14478 Hartree
246	-	0	3.22249 Hartree
247	-	0	3.40858 Hartree
248	-	0	3.43017 Hartree
249	-	0	3.96235 Hartree
250	-	0	4.07224 Hartree
251	-	0	4.08337 Hartree
252	-	0	4.09166 Hartree
253	-	0	4.10869 Hartree
254	-	0	4.11274 Hartree
255	-	0	4.13538 Hartree
256	-	0	4.18366 Hartree
257	-	0	4.28436 Hartree
258	-	0	4.31957 Hartree
259	-	0	4.32337 Hartree
260	-	0	4.36451 Hartree
261	-	0	4.42768 Hartree
262	-	0	4.54967 Hartree
263	-	0	4.69784 Hartree
264	-	0	4.73445 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.23479
2	C	-0.22083
3	C	-0.23382
4	C	-0.19875
5	C	-0.08840
6	C	-0.19785
7	H	0.24064
8	C	-0.13565
9	C	-0.31343
10	C	0.52288
11	C	-0.13634
12	C	-0.18473
13	C	-0.23654
14	C	-0.21517
15	C	-0.23847
16	C	-0.20672
17	H	0.23416
18	H	0.24012
19	H	0.23984
20	H	0.24144
21	H	0.25999
22	O	-0.56747
23	H	0.22027
24	H	0.25128
25	H	0.23430
26	H	0.24117
27	H	0.24061
28	H	0.24226

Natural Atomic Orbitals

Display Range		- / 264
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999996345	-10.199075127 Hartree
2	C1 Val(2s)	0.967704581	-0.098923109 Hartree
3	C1 Ryd(3s)	0.000504472	1.317563677 Hartree
4	C1 Ryd(4s)	0.000050650	3.939891358 Hartree
5	C1 Val(2p)	1.142890595	-0.028668435 Hartree
6	C1 Ryd(3p)	0.004705980	0.943679985 Hartree
7	C1 Val(2p)	1.113081415	-0.022410967 Hartree
8	C1 Ryd(3p)	0.004517883	0.865342203 Hartree
9	C1 Val(2p)	0.997221819	-0.106971193 Hartree
10	C1 Ryd(3p)	0.000647701	0.622131284 Hartree
11	C1 Ryd(3d)	0.001034024	2.341663136 Hartree
12	C1 Ryd(3d)	0.000433700	1.859627594 Hartree
13	C1 Ryd(3d)	0.000476902	1.909036595 Hartree
14	C1 Ryd(3d)	0.000805238	2.368698362 Hartree
15	C1 Ryd(3d)	0.000716461	2.223682646 Hartree
16	C2 Cor(1s)	1.999996373	-10.201527159 Hartree
17	C2 Val(2s)	0.971611773	-0.103322889 Hartree
18	C2 Ryd(3s)	0.000436454	1.288558505 Hartree
19	C2 Ryd(4s)	0.000048709	3.963088688 Hartree
20	C2 Val(2p)	1.178278846	-0.042990964 Hartree
21	C2 Ryd(3p)	0.004865579	1.061380389 Hartree
22	C2 Val(2p)	1.074605886	-0.010179280 Hartree
23	C2 Ryd(3p)	0.003978232	0.741883764 Hartree
24	C2 Val(2p)	0.982770969	-0.107488896 Hartree
25	C2 Ryd(3p)	0.000758551	0.617319474 Hartree
26	C2 Ryd(3d)	0.000918447	2.350256876 Hartree
27	C2 Ryd(3d)	0.000374334	1.818412798 Hartree
28	C2 Ryd(3d)	0.000519137	1.946843304 Hartree
29	C2 Ryd(3d)	0.000941317	2.347701268 Hartree
30	C2 Ryd(3d)	0.000728719	2.212276418 Hartree
31	C3 Cor(1s)	1.999996356	-10.200119321 Hartree
32	C3 Val(2s)	0.967756208	-0.100053035 Hartree
33	C3 Ryd(3s)	0.000525235	1.292310312 Hartree
34	C3 Ryd(4s)	0.000051841	3.964988965 Hartree
35	C3 Val(2p)	1.062094097	-0.002265108 Hartree
36	C3 Ryd(3p)	0.004115044	0.702348474 Hartree
37	C3 Val(2p)	1.191491540	-0.049855928 Hartree
38	C3 Ryd(3p)	0.005120438	1.105021724 Hartree
39	C3 Val(2p)	0.998549182	-0.108152386 Hartree
40	C3 Ryd(3p)	0.000639777	0.624426525 Hartree
41	C3 Ryd(3d)	0.000813547	2.365355817 Hartree
42	C3 Ryd(3d)	0.000551084	1.946498172 Hartree
43	C3 Ryd(3d)	0.000388667	1.819505474 Hartree
44	C3 Ryd(3d)	0.001021195	2.347331853 Hartree
45	C3 Ryd(3d)	0.000706364	2.218587394 Hartree
46	C4 Cor(1s)	1.999996388	-10.201184456 Hartree
47	C4 Val(2s)	0.956605754	-0.091249745 Hartree
48	C4 Ryd(3s)	0.000469870	1.259445882 Hartree
49	C4 Ryd(4s)	0.000063267	4.028154650 Hartree
50	C4 Val(2p)	1.143033921	-0.032813460 Hartree
51	C4 Ryd(3p)	0.003752661	1.016552214 Hartree
52	C4 Val(2p)	1.103486271	-0.016945735 Hartree
53	C4 Ryd(3p)	0.003906845	0.895632257 Hartree
54	C4 Val(2p)	0.983511532	-0.108468039 Hartree
55	C4 Ryd(3p)	0.000520580	0.629333586 Hartree
56	C4 Ryd(3d)	0.001028617	2.375507850 Hartree
57	C4 Ryd(3d)	0.000454052	1.859520805 Hartree
58	C4 Ryd(3d)	0.000423534	1.912071185 Hartree
59	C4 Ryd(3d)	0.000795677	2.389835916 Hartree
60	C4 Ryd(3d)	0.000699927	2.238171277 Hartree
61	C5 Cor(1s)	1.999996593	-10.208313154 Hartree
62	C5 Val(2s)	0.887849397	-0.062421191 Hartree
63	C5 Ryd(3s)	0.000237271	1.046624092 Hartree
64	C5 Ryd(4s)	0.000082781	4.257211288 Hartree
65	C5 Val(2p)	1.078388904	-0.015766308 Hartree
66	C5 Ryd(3p)	0.005069953	1.188540846 Hartree
67	C5 Val(2p)	1.093374065	-0.016971733 Hartree
68	C5 Ryd(3p)	0.004749903	1.128473555 Hartree
69	C5 Val(2p)	1.015054451	-0.103160439 Hartree
70	C5 Ryd(3p)	0.000443700	0.698280543 Hartree
71	C5 Ryd(3d)	0.000783569	2.488183847 Hartree
72	C5 Ryd(3d)	0.000558964	1.918250935 Hartree
73	C5 Ryd(3d)	0.000535569	1.957493889 Hartree
74	C5 Ryd(3d)	0.000778156	2.466921164 Hartree
75	C5 Ryd(3d)	0.000501515	2.296621045 Hartree
76	C6 Cor(1s)	1.999996422	-10.200291754 Hartree
77	C6 Val(2s)	0.960517442	-0.093454886 Hartree
78	C6 Ryd(3s)	0.000494582	1.231165929 Hartree
79	C6 Ryd(4s)	0.000067262	4.054439744 Hartree
80	C6 Val(2p)	1.057793727	-0.000730214 Hartree
81	C6 Ryd(3p)	0.003120931	0.765910938 Hartree
82	C6 Val(2p)	1.186173307	-0.049384072 Hartree
83	C6 Ryd(3p)	0.004906140	1.116592128 Hartree
84	C6 Val(2p)	0.980736319	-0.108270602 Hartree
85	C6 Ryd(3p)	0.000615524	0.627955226 Hartree
86	C6 Ryd(3d)	0.000828252	2.366862614 Hartree
87	C6 Ryd(3d)	0.000539015	1.942394760 Hartree
88	C6 Ryd(3d)	0.000357639	1.823805253 Hartree
89	C6 Ryd(3d)	0.001007489	2.385834861 Hartree
90	C6 Ryd(3d)	0.000700873	2.231173393 Hartree
91	H7 Val(1s)	0.758364006	0.101394645 Hartree
92	H7 Ryd(2s)	0.000991273	0.590486440 Hartree
93	C8 Cor(1s)	1.999996397	-10.207081354 Hartree
94	C8 Val(2s)	0.964355682	-0.092990234 Hartree
95	C8 Ryd(3s)	0.001273574	1.194005298 Hartree
96	C8 Ryd(4s)	0.000060030	4.073309430 Hartree
97	C8 Val(2p)	1.051892553	0.010486288 Hartree
98	C8 Ryd(3p)	0.004060146	0.863303054 Hartree
99	C8 Val(2p)	1.204225192	-0.055972647 Hartree
100	C8 Ryd(3p)	0.005963097	1.125227498 Hartree
101	C8 Val(2p)	0.899863259	-0.106525785 Hartree
102	C8 Ryd(3p)	0.000352687	0.628098737 Hartree
103	C8 Ryd(3d)	0.000777476	2.377722622 Hartree
104	C8 Ryd(3d)	0.000746269	1.951011891 Hartree
105	C8 Ryd(3d)	0.000289963	1.796790135 Hartree
106	C8 Ryd(3d)	0.001106428	2.434615483 Hartree
107	C8 Ryd(3d)	0.000688086	2.225830721 Hartree
108	C9 Cor(1s)	1.999996410	-10.192160162 Hartree
109	C9 Val(2s)	0.988468588	-0.105548553 Hartree
110	C9 Ryd(3s)	0.001157592	1.085423926 Hartree
111	C9 Ryd(4s)	0.000083566	4.188658013 Hartree
112	C9 Val(2p)	1.079311175	-0.013456524 Hartree
113	C9 Ryd(3p)	0.002833930	0.874005197 Hartree
114	C9 Val(2p)	1.184226667	-0.046440949 Hartree
115	C9 Ryd(3p)	0.003525380	1.117130841 Hartree
116	C9 Val(2p)	1.049605391	-0.113586142 Hartree
117	C9 Ryd(3p)	0.000934910	0.637407745 Hartree
118	C9 Ryd(3d)	0.000780757	2.424471948 Hartree
119	C9 Ryd(3d)	0.000349732	1.938928994 Hartree
120	C9 Ryd(3d)	0.000332491	1.820494921 Hartree
121	C9 Ryd(3d)	0.001138809	2.387297965 Hartree
122	C9 Ryd(3d)	0.000688622	2.250408894 Hartree
123	C10 Cor(1s)	1.999995614	-10.267507407 Hartree
124	C10 Val(2s)	0.842144501	-0.081797904 Hartree
125	C10 Ryd(3s)	0.003876867	1.399286004 Hartree
126	C10 Ryd(4s)	0.000186107	3.651648092 Hartree
127	C10 Val(2p)	1.010057977	-0.002112076 Hartree
128	C10 Ryd(3p)	0.005238204	1.014114213 Hartree
129	C10 Val(2p)	0.808431258	0.051478983 Hartree
130	C10 Ryd(3p)	0.018591772	0.939718749 Hartree
131	C10 Val(2p)	0.780325907	-0.104100941 Hartree
132	C10 Ryd(3p)	0.000627605	0.636196227 Hartree
133	C10 Ryd(3d)	0.003336708	2.527500801 Hartree
134	C10 Ryd(3d)	0.000578766	1.893705522 Hartree
135	C10 Ryd(3d)	0.001927298	2.108079721 Hartree
136	C10 Ryd(3d)	0.001418906	2.493522332 Hartree
137	C10 Ryd(3d)	0.000383148	2.321965478 Hartree
138	C11 Cor(1s)	1.999996635	-10.198095533 Hartree
139	C11 Val(2s)	0.913391520	-0.069544990 Hartree
140	C11 Ryd(3s)	0.000930936	1.077616111 Hartree
141	C11 Ryd(4s)	0.000072823	4.250699833 Hartree
142	C11 Val(2p)	1.092193073	-0.023131306 Hartree
143	C11 Ryd(3p)	0.005017924	1.203910330 Hartree
144	C11 Val(2p)	1.087685649	-0.011600036 Hartree
145	C11 Ryd(3p)	0.004992154	1.161900806 Hartree
146	C11 Val(2p)	1.028498214	-0.099251211 Hartree
147	C11 Ryd(3p)	0.000548838	0.710929817 Hartree
148	C11 Ryd(3d)	0.000787217	2.471552652 Hartree
149	C11 Ryd(3d)	0.000354992	1.934920547 Hartree
150	C11 Ryd(3d)	0.000540952	1.991697161 Hartree
151	C11 Ryd(3d)	0.000827723	2.457749835 Hartree
152	C11 Ryd(3d)	0.000505666	2.281930079 Hartree
153	C12 Cor(1s)	1.999996338	-10.191822046 Hartree
154	C12 Val(2s)	0.963918965	-0.083098136 Hartree
155	C12 Ryd(3s)	0.000599437	1.214448368 Hartree
156	C12 Ryd(4s)	0.000063353	4.088682128 Hartree
157	C12 Val(2p)	1.049981675	0.009734100 Hartree
158	C12 Ryd(3p)	0.004202395	0.779476216 Hartree
159	C12 Val(2p)	1.203487665	-0.042907539 Hartree
160	C12 Ryd(3p)	0.005386468	1.134592307 Hartree
161	C12 Val(2p)	0.953008552	-0.096425533 Hartree
162	C12 Ryd(3p)	0.000640131	0.643495226 Hartree
163	C12 Ryd(3d)	0.000842950	2.383383529 Hartree
164	C12 Ryd(3d)	0.000513267	1.969002431 Hartree
165	C12 Ryd(3d)	0.000428736	1.849842191 Hartree
166	C12 Ryd(3d)	0.000979078	2.377678827 Hartree
167	C12 Ryd(3d)	0.000679206	2.221432069 Hartree
168	C13 Cor(1s)	1.999996344	-10.194490246 Hartree
169	C13 Val(2s)	0.968986750	-0.094652209 Hartree
170	C13 Ryd(3s)	0.000505424	1.307289298 Hartree
171	C13 Ryd(4s)	0.000054627	3.962754918 Hartree
172	C13 Val(2p)	1.154411439	-0.028033945 Hartree
173	C13 Ryd(3p)	0.004765631	0.980161006 Hartree
174	C13 Val(2p)	1.097023652	-0.014366180 Hartree
175	C13 Ryd(3p)	0.004173821	0.830551659 Hartree
176	C13 Val(2p)	1.002436377	-0.101652279 Hartree
177	C13 Ryd(3p)	0.000718836	0.637061439 Hartree
178	C13 Ryd(3d)	0.000985840	2.346490319 Hartree
179	C13 Ryd(3d)	0.000461156	1.871531641 Hartree
180	C13 Ryd(3d)	0.000491065	1.946411466 Hartree
181	C13 Ryd(3d)	0.000843310	2.362563604 Hartree
182	C13 Ryd(3d)	0.000681450	2.207837979 Hartree
183	C14 Cor(1s)	1.999996381	-10.199337481 Hartree
184	C14 Val(2s)	0.972302306	-0.100621106 Hartree
185	C14 Ryd(3s)	0.000449644	1.268335418 Hartree
186	C14 Ryd(4s)	0.000051396	3.989137934 Hartree
187	C14 Val(2p)	1.168924341	-0.038087643 Hartree
188	C14 Ryd(3p)	0.004800327	1.035350139 Hartree
189	C14 Val(2p)	1.084085069	-0.011852620 Hartree
190	C14 Ryd(3p)	0.003979792	0.772865296 Hartree
191	C14 Val(2p)	0.976347913	-0.102371923 Hartree
192	C14 Ryd(3p)	0.000728009	0.621314308 Hartree
193	C14 Ryd(3d)	0.000971825	2.335843073 Hartree
194	C14 Ryd(3d)	0.000401131	1.852004914 Hartree
195	C14 Ryd(3d)	0.000518586	1.961728742 Hartree
196	C14 Ryd(3d)	0.000884206	2.343460149 Hartree
197	C14 Ryd(3d)	0.000725519	2.194871176 Hartree
198	C15 Cor(1s)	1.999996359	-10.196754467 Hartree
199	C15 Val(2s)	0.966998321	-0.097104564 Hartree
200	C15 Ryd(3s)	0.000558295	1.274749044 Hartree
201	C15 Ryd(4s)	0.000051773	3.988184263 Hartree
202	C15 Val(2p)	1.058052783	-0.000164447 Hartree
203	C15 Ryd(3p)	0.004097486	0.695332993 Hartree
204	C15 Val(2p)	1.190486172	-0.048487147 Hartree
205	C15 Ryd(3p)	0.005122789	1.105318601 Hartree
206	C15 Val(2p)	1.008853775	-0.103985341 Hartree
207	C15 Ryd(3p)	0.000816921	0.635175538 Hartree
208	C15 Ryd(3d)	0.000790531	2.361608229 Hartree
209	C15 Ryd(3d)	0.000516176	1.971077806 Hartree
210	C15 Ryd(3d)	0.000421203	1.846692133 Hartree
211	C15 Ryd(3d)	0.001019845	2.335186301 Hartree
212	C15 Ryd(3d)	0.000682792	2.199873793 Hartree
213	C16 Cor(1s)	1.999996413	-10.200645585 Hartree
214	C16 Val(2s)	0.957609504	-0.090213188 Hartree
215	C16 Ryd(3s)	0.000451755	1.299070307 Hartree
216	C16 Ryd(4s)	0.000061025	3.986312851 Hartree
217	C16 Val(2p)	1.152668795	-0.037456428 Hartree
218	C16 Ryd(3p)	0.003610830	1.050660821 Hartree
219	C16 Val(2p)	1.095617197	-0.014804585 Hartree
220	C16 Ryd(3p)	0.003721302	0.858293140 Hartree
221	C16 Val(2p)	0.988896574	-0.106245939 Hartree
222	C16 Ryd(3p)	0.000663823	0.652476101 Hartree
223	C16 Ryd(3d)	0.000966977	2.375673206 Hartree
224	C16 Ryd(3d)	0.000463548	1.867491848 Hartree
225	C16 Ryd(3d)	0.000509291	1.957124498 Hartree
226	C16 Ryd(3d)	0.000822014	2.372646713 Hartree
227	C16 Ryd(3d)	0.000664563	2.214100146 Hartree
228	H17 Val(1s)	0.764897789	0.099128655 Hartree
229	H17 Ryd(2s)	0.000944000	0.641700354 Hartree
230	H18 Val(1s)	0.759058822	0.103773272 Hartree
231	H18 Ryd(2s)	0.000824290	0.570951460 Hartree
232	H19 Val(1s)	0.759366558	0.103781377 Hartree
233	H19 Ryd(2s)	0.000793458	0.571091704 Hartree
234	H20 Val(1s)	0.757748945	0.108313120 Hartree
235	H20 Ryd(2s)	0.000812217	0.574719792 Hartree
236	H21 Val(1s)	0.738117283	0.129832820 Hartree
237	H21 Ryd(2s)	0.001890621	0.615269965 Hartree
238	O22 Cor(1s)	1.999997799	-19.123108759 Hartree
239	O22 Val(2s)	1.700697420	-0.650335219 Hartree
240	O22 Ryd(3s)	0.000264446	2.038808058 Hartree
241	O22 Ryd(4s)	0.000039389	3.642657561 Hartree
242	O22 Val(2p)	1.881052346	-0.240235112 Hartree
243	O22 Ryd(3p)	0.002471487	1.260171634 Hartree
244	O22 Val(2p)	1.583050354	-0.260805000 Hartree
245	O22 Ryd(3p)	0.000226019	1.308243472 Hartree
246	O22 Val(2p)	1.387541536	-0.226025005 Hartree
247	O22 Ryd(3p)	0.000627066	1.047447326 Hartree
248	O22 Ryd(3d)	0.003221895	2.194784795 Hartree
249	O22 Ryd(3d)	0.000029834	1.836766872 Hartree
250	O22 Ryd(3d)	0.003559310	2.018437651 Hartree
251	O22 Ryd(3d)	0.003584205	2.456275140 Hartree
252	O22 Ryd(3d)	0.001109888	2.102572092 Hartree
253	H23 Val(1s)	0.778743130	0.094040816 Hartree
254	H23 Ryd(2s)	0.000983897	0.744412562 Hartree
255	H24 Val(1s)	0.746135926	0.111614350 Hartree
256	H24 Ryd(2s)	0.002582026	0.656720758 Hartree
257	H25 Val(1s)	0.764747591	0.097724352 Hartree
258	H25 Ryd(2s)	0.000952176	0.638507616 Hartree
259	H26 Val(1s)	0.758014230	0.102002471 Hartree
260	H26 Ryd(2s)	0.000811790	0.568816669 Hartree
261	H27 Val(1s)	0.758606638	0.101900018 Hartree
262	H27 Ryd(2s)	0.000782624	0.568436439 Hartree
263	H28 Val(1s)	0.756930687	0.103617935 Hartree
264	H28 Ryd(2s)	0.000807725	0.569852235 Hartree

Natural Hybrid Orbitals

Display Range		- / 264
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999996345	-10.199075127 Hartree
2	CR(1)C2 s(100.00%)	1.999996373	-10.201527159 Hartree
3	CR(1)C3 s(100.00%)	1.999996356	-10.200119321 Hartree
4	CR(1)C4 s(100.00%)	1.999996388	-10.201184456 Hartree
5	CR(1)C5 s(100.00%)	1.999996593	-10.208313154 Hartree
6	CR(1)C6 s(100.00%)	1.999996422	-10.200291754 Hartree
7	CR(1)C8 s(100.00%)	1.999996397	-10.207081354 Hartree
8	CR(1)C9 s(100.00%)	1.999996410	-10.192160162 Hartree
9	CR(1)C10 s(100.00%)	1.999995614	-10.267507407 Hartree
10	CR(1)C11 s(100.00%)	1.999996635	-10.198095533 Hartree
11	CR(1)C12 s(100.00%)	1.999996338	-10.191822046 Hartree
12	CR(1)C13 s(100.00%)	1.999996344	-10.194490246 Hartree
13	CR(1)C14 s(100.00%)	1.999996381	-10.199337481 Hartree
14	CR(1)C15 s(100.00%)	1.999996359	-10.196754467 Hartree
15	CR(1)C16 s(100.00%)	1.999996413	-10.200645585 Hartree
16	CR(1)O22 s(100.00%)	1.999997799	-19.123108759 Hartree
17	LP(1)O22 s(58.49%)p0.71(41.47%)d0.00(0.05%)	1.978829945	-0.536353256 Hartree
18	LP(2)O22 s(0.00%)p1.00(99.83%)d0.00(0.17%)	1.884792539	-0.242708146 Hartree
19	BD(1)C1(C2) 1s(35.31%)p1.83(64.63%)d0.00(0.06%)	0.998894032	-0.006928368 Hartree
20	BD(1)C2(C1) 2s(35.42%)p1.82(64.52%)d0.00(0.06%)	0.997174282	-0.006169248 Hartree
21	BD(2)C1(C2) 1s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.995010978	-0.109033535 Hartree
22	BD(2)C2(C1) 2s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.981708622	-0.110033556 Hartree
23	BD(1)C1(C6) 1s(35.42%)p1.82(64.51%)d0.00(0.07%)	0.994105950	-0.002122791 Hartree
24	BD(1)C6(C1) 6s(35.80%)p1.79(64.14%)d0.00(0.06%)	1.000189560	-0.005284482 Hartree
25	BD(1)C1(H28) 1s(29.20%)p2.42(70.73%)d0.00(0.07%)	1.238372015	-0.120933159 Hartree
26	BD(1)H28(C1) 28s(100.00%)	0.756928980	0.104430411 Hartree
27	BD(1)C2(C3) 2s(35.25%)p1.84(64.69%)d0.00(0.07%)	0.996752527	-0.008022462 Hartree
28	BD(1)C3(C2) 3s(35.24%)p1.84(64.70%)d0.00(0.06%)	0.999484099	-0.009560815 Hartree
29	BD(1)C2(H27) 2s(29.27%)p2.41(70.66%)d0.00(0.08%)	1.237074459	-0.121901021 Hartree
30	BD(1)H27(C2) 27s(100.00%)	0.758604978	0.102700948 Hartree
31	BD(1)C3(C4) 3s(35.57%)p1.81(64.36%)d0.00(0.07%)	0.993043169	-0.001366244 Hartree
32	BD(1)C4(C3) 4s(35.98%)p1.78(63.96%)d0.00(0.06%)	1.000954698	-0.003692372 Hartree
33	BD(2)C3(C4) 3s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.995431470	-0.109961349 Hartree
34	BD(2)C4(C3) 4s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.980887785	-0.109808214 Hartree
35	BD(1)C3(H26) 3s(29.12%)p2.43(70.81%)d0.00(0.07%)	1.237377468	-0.121494728 Hartree
36	BD(1)H26(C3) 26s(100.00%)	0.758012525	0.102813574 Hartree
37	BD(1)C4(C5) 4s(35.06%)p1.85(64.87%)d0.00(0.07%)	0.978545165	0.000615770 Hartree
38	BD(1)C5(C4) 5s(33.95%)p1.94(66.00%)d0.00(0.05%)	1.020706034	-0.022444331 Hartree
39	BD(1)C4(H25) 4s(28.88%)p2.46(71.04%)d0.00(0.08%)	1.230576720	-0.120177873 Hartree
40	BD(1)H25(C4) 25s(100.00%)	0.764745398	0.098645523 Hartree
41	BD(1)C5(C6) 5s(33.52%)p1.98(66.43%)d0.00(0.05%)	1.020718891	-0.020912135 Hartree
42	BD(1)C6(C5) 6s(35.25%)p1.83(64.68%)d0.00(0.07%)	0.975288708	0.000436802 Hartree
43	BD(2)C5(C6) 5s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.013442927	-0.104545253 Hartree
44	BD(2)C6(C5) 6s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.977322481	-0.109176867 Hartree
45	BD(1)C5(C8) 5s(32.46%)p2.08(67.49%)d0.00(0.05%)	1.021499293	-0.043703186 Hartree
46	BD(1)C8(C5) 8s(34.40%)p1.91(65.54%)d0.00(0.06%)	0.977779426	-0.023267547 Hartree
47	BD(1)C6(H7) 6s(28.87%)p2.46(71.05%)d0.00(0.08%)	1.236845206	-0.120833321 Hartree
48	BD(1)H7(C6) 7s(100.00%)	0.758361103	0.102445355 Hartree
49	BD(1)C8(C9) 8s(38.00%)p1.63(61.94%)d0.00(0.06%)	1.000211716	0.019578508 Hartree
50	BD(1)C9(C8) 9s(38.11%)p1.62(61.83%)d0.00(0.06%)	0.993501712	0.024771311 Hartree
51	BD(2)C8(C9) 8s(0.00%)p1.00(99.93%)d0.00(0.06%)	0.895908753	-0.105891738 Hartree
52	BD(2)C9(C8) 9s(0.01%)p1.00(99.95%)d0.00(0.04%)	1.048464546	-0.114575058 Hartree
53	BD(1)C8(H24) 8s(27.59%)p2.62(72.33%)d0.00(0.08%)	1.250275515	-0.117345927 Hartree
54	BD(1)H24(C8) 24s(100.00%)	0.746113160	0.114633749 Hartree
55	BD(1)C9(C10) 9s(32.20%)p2.10(67.73%)d0.00(0.06%)	1.043417425	-0.056413686 Hartree
56	BD(1)C10(C9) 10s(34.77%)p1.87(65.17%)d0.00(0.06%)	0.994825188	-0.051803658 Hartree
57	BD(1)C9(H23) 9s(29.64%)p2.37(70.28%)d0.00(0.08%)	1.219933493	-0.116125200 Hartree
58	BD(1)H23(C9) 23s(100.00%)	0.778739979	0.095161080 Hartree
59	BD(1)C10(C11) 10s(34.41%)p1.90(65.53%)d0.00(0.06%)	0.980108305	-0.046552363 Hartree
60	BD(1)C11(C10) 11s(30.92%)p2.23(69.03%)d0.00(0.05%)	1.063980282	-0.067983363 Hartree
61	BD(1)C10(O22) 10s(30.67%)p2.26(69.17%)d0.01(0.16%)	0.693076457	0.087889760 Hartree
62	BD(1)O22(C10) 22s(41.47%)p1.40(58.24%)d0.01(0.29%)	1.310099456	-0.369750470 Hartree
63	BD(2)C10(O22) 10s(0.02%)p99.99(99.77%)d13.40(0.21%)	0.780598418	-0.101010888 Hartree
64	BD(2)O22(C10) 22s(0.02%)p99.99(99.72%)d16.50(0.26%)	1.390737203	-0.226045908 Hartree
65	BD(1)C11(C12) 11s(34.08%)p1.93(65.87%)d0.00(0.05%)	1.020270959	-0.012672790 Hartree
66	BD(1)C12(C11) 12s(34.61%)p1.89(65.32%)d0.00(0.07%)	0.974341232	0.009730113 Hartree
67	BD(1)C11(C16) 11s(34.96%)p1.86(64.99%)d0.00(0.05%)	1.014350129	-0.012981490 Hartree
68	BD(1)C16(C11) 16s(35.29%)p1.83(64.64%)d0.00(0.07%)	0.984647431	0.001232724 Hartree
69	BD(2)C11(C16) 11s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.025331820	-0.101949395 Hartree
70	BD(2)C16(C11) 16s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.980480957	-0.109161817 Hartree
71	BD(1)C12(C13) 12s(35.81%)p1.79(64.13%)d0.00(0.06%)	0.997801115	0.005106683 Hartree
72	BD(1)C13(C12) 13s(35.58%)p1.81(64.36%)d0.00(0.07%)	0.996767416	0.003932981 Hartree
73	BD(2)C12(C13) 12s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.943960378	-0.098409936 Hartree
74	BD(2)C13(C12) 13s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.996367210	-0.105031237 Hartree
75	BD(1)C12(H21) 12s(29.52%)p2.39(70.41%)d0.00(0.07%)	1.258804972	-0.111915381 Hartree
76	BD(1)H21(C12) 21s(100.00%)	0.738105180	0.132043000 Hartree
77	BD(1)C13(C14) 13s(35.15%)p1.84(64.79%)d0.00(0.06%)	0.996938959	-0.003650846 Hartree
78	BD(1)C14(C13) 14s(35.38%)p1.82(64.56%)d0.00(0.06%)	0.999989305	-0.005119831 Hartree
79	BD(1)C13(H20) 13s(29.21%)p2.42(70.72%)d0.00(0.07%)	1.238218485	-0.116190239 Hartree
80	BD(1)H20(C13) 20s(100.00%)	0.757747020	0.109175647 Hartree
81	BD(1)C14(C15) 14s(35.41%)p1.82(64.53%)d0.00(0.07%)	0.997020033	-0.003672273 Hartree
82	BD(1)C15(C14) 15s(35.38%)p1.82(64.56%)d0.00(0.06%)	0.999270355	-0.004943734 Hartree
83	BD(2)C14(C15) 14s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.973576189	-0.107042243 Hartree
84	BD(2)C15(C14) 15s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.002792706	-0.107626821 Hartree
85	BD(1)C14(H19) 14s(29.15%)p2.43(70.78%)d0.00(0.08%)	1.236479715	-0.119254414 Hartree
86	BD(1)H19(C14) 19s(100.00%)	0.759364876	0.104586686 Hartree
87	BD(1)C15(C16) 15s(35.38%)p1.82(64.56%)d0.00(0.07%)	0.991222398	-0.000374303 Hartree
88	BD(1)C16(C15) 16s(35.78%)p1.79(64.16%)d0.00(0.06%)	1.003410428	-0.004798701 Hartree
89	BD(1)C15(H18) 15s(29.18%)p2.42(70.74%)d0.00(0.07%)	1.236579933	-0.118816070 Hartree
90	BD(1)H18(C15) 18s(100.00%)	0.759057106	0.104586106 Hartree
91	BD(1)C16(H17) 16s(28.85%)p2.46(71.07%)d0.00(0.08%)	1.230483220	-0.119503101 Hartree
92	BD(1)H17(C16) 17s(100.00%)	0.764895792	0.100007340 Hartree
93	RY(1)C1 s(0.07%)p99.99(92.70%)d99.99(7.24%)	0.004687488	1.261187772 Hartree
94	RY(2)C1 s(0.28%)p99.99(98.68%)d3.71(1.04%)	0.002418158	0.710363207 Hartree
95	RY(3)C1 s(0.00%)p1.00(0.17%)d99.99(99.83%)	0.000614707	1.937339168 Hartree
96	RY(4)C1 s(0.00%)p1.00(89.42%)d0.12(10.58%)	0.000383881	0.709224237 Hartree
97	RY(5)C1 s(94.44%)p0.00(0.12%)d0.06(5.43%)	0.000139233	1.084471324 Hartree
98	RY(6)C1 s(4.22%)p0.30(1.26%)d22.41(94.53%)	0.000115071	2.287868801 Hartree
99	RY(7)C1 s(98.51%)p0.00(0.03%)d0.01(1.46%)	0.000045263	4.200627679 Hartree
100	RY(8)C1 s(0.31%)p22.53(7.10%)d99.99(92.59%)	0.000003185	2.152226589 Hartree
101	RY(9)C1 s(0.26%)p36.57(9.34%)d99.99(90.41%)	0.000000711	1.770602997 Hartree
102	RY(10)C1 s(1.97%)p0.69(1.37%)d48.98(96.66%)	0.000000749	2.259449216 Hartree
103	RY(1)C2 s(0.18%)p99.99(92.18%)d41.90(7.63%)	0.004572572	1.264956073 Hartree
104	RY(2)C2 s(0.00%)p1.00(98.88%)d0.01(1.12%)	0.002171977	0.706302484 Hartree
105	RY(3)C2 s(0.00%)p1.00(1.72%)d57.31(98.28%)	0.000626636	1.912088443 Hartree
106	RY(4)C2 s(0.00%)p1.00(88.89%)d0.12(11.11%)	0.000486158	0.719092368 Hartree
107	RY(5)C2 s(2.04%)p0.57(1.17%)d47.41(96.79%)	0.000117402	2.315392624 Hartree
108	RY(6)C2 s(96.16%)p0.00(0.10%)d0.04(3.74%)	0.000109655	1.024082425 Hartree
109	RY(7)C2 s(98.33%)p0.00(0.01%)d0.02(1.66%)	0.000039043	4.206919622 Hartree
110	RY(8)C2 s(0.08%)p94.21(7.37%)d99.99(92.55%)	0.000002962	2.137556359 Hartree
111	RY(9)C2 s(0.00%)p1.00(9.44%)d9.60(90.56%)	0.000000503	1.709517151 Hartree
112	RY(10)C2 s(3.28%)p0.13(0.41%)d29.38(96.31%)	0.000000156	2.333958192 Hartree
113	RY(1)C3 s(0.08%)p99.99(92.77%)d87.64(7.14%)	0.004736633	1.259287231 Hartree
114	RY(2)C3 s(0.38%)p99.99(98.57%)d2.81(1.05%)	0.002423747	0.714250817 Hartree
115	RY(3)C3 s(0.00%)p1.00(0.06%)d99.99(99.94%)	0.000629898	1.939702340 Hartree
116	RY(4)C3 s(0.00%)p1.00(89.13%)d0.12(10.87%)	0.000366139	0.711060171 Hartree
117	RY(5)C3 s(95.02%)p0.00(0.20%)d0.05(4.78%)	0.000164248	1.067527255 Hartree
118	RY(6)C3 s(3.68%)p0.35(1.28%)d25.83(95.04%)	0.000117034	2.293708052 Hartree
119	RY(7)C3 s(97.78%)p0.00(0.05%)d0.02(2.17%)	0.000044587	4.199460416 Hartree
120	RY(8)C3 s(0.42%)p16.82(7.11%)d99.99(92.47%)	0.000003552	2.161505303 Hartree
121	RY(9)C3 s(0.00%)p1.00(10.82%)d8.24(89.17%)	0.000001890	1.695880329 Hartree
122	RY(10)C3 s(2.71%)p0.07(0.18%)d35.85(97.11%)	0.000000286	2.326049473 Hartree
123	RY(1)C4 s(0.02%)p99.99(92.67%)d99.99(7.32%)	0.004390234	1.279700952 Hartree
124	RY(2)C4 s(0.28%)p99.99(97.19%)d8.95(2.53%)	0.002076373	0.826443093 Hartree
125	RY(3)C4 s(0.00%)p1.00(8.84%)d10.31(91.16%)	0.000607584	1.818091268 Hartree
126	RY(4)C4 s(0.00%)p1.00(82.67%)d0.21(17.33%)	0.000401145	0.808148689 Hartree
127	RY(5)C4 s(93.43%)p0.01(0.78%)d0.06(5.79%)	0.000166327	1.096089741 Hartree
128	RY(6)C4 s(13.90%)p0.13(1.82%)d6.06(84.28%)	0.000083978	2.475492448 Hartree
129	RY(7)C4 s(71.12%)p0.03(2.11%)d0.38(26.77%)	0.000037400	3.575927023 Hartree
130	RY(8)C4 s(19.61%)p0.28(5.56%)d3.82(74.83%)	0.000014456	2.653530197 Hartree
131	RY(9)C4 s(0.12%)p70.39(8.52%)d99.99(91.36%)	0.000009953	1.731994396 Hartree
132	RY(10)C4 s(1.59%)p0.01(0.02%)d61.76(98.39%)	0.000000691	2.322393526 Hartree
133	RY(1)C5 s(0.58%)p99.99(94.98%)d7.63(4.44%)	0.005445081	1.245785525 Hartree
134	RY(2)C5 s(0.97%)p95.82(93.10%)d6.10(5.92%)	0.004634603	1.301969049 Hartree
135	RY(3)C5 s(0.00%)p1.00(4.40%)d21.73(95.60%)	0.000681621	1.867193146 Hartree
136	RY(4)C5 s(0.01%)p1.00(25.24%)d2.96(74.75%)	0.000560025	1.608372932 Hartree
137	RY(5)C5 s(0.12%)p99.99(70.31%)d99.99(29.58%)	0.000282562	1.049163346 Hartree
138	RY(6)C5 s(42.76%)p0.09(3.83%)d1.25(53.41%)	0.000187491	2.143223380 Hartree
139	RY(7)C5 s(72.39%)p0.02(1.25%)d0.36(26.36%)	0.000149644	1.595686255 Hartree
140	RY(8)C5 s(62.10%)p0.03(1.66%)d0.58(36.23%)	0.000075509	3.571885167 Hartree
141	RY(9)C5 s(16.98%)p0.31(5.27%)d4.58(77.75%)	0.000022793	2.688129711 Hartree
142	RY(10)C5 s(4.15%)p0.01(0.06%)d23.09(95.79%)	0.000001723	2.368477926 Hartree
143	RY(1)C6 s(0.01%)p99.99(93.14%)d99.99(6.85%)	0.004745188	1.275071476 Hartree
144	RY(2)C6 s(0.20%)p99.99(96.86%)d14.76(2.94%)	0.002023450	0.803719601 Hartree
145	RY(3)C6 s(0.00%)p1.00(9.95%)d9.05(90.05%)	0.000660548	1.803432831 Hartree
146	RY(4)C6 s(0.00%)p1.00(84.06%)d0.19(15.94%)	0.000469847	0.797469986 Hartree
147	RY(5)C6 s(88.37%)p0.01(0.90%)d0.12(10.73%)	0.000173233	1.170078735 Hartree
148	RY(6)C6 s(15.20%)p0.14(2.10%)d5.44(82.69%)	0.000082245	2.384625907 Hartree
149	RY(7)C6 s(82.57%)p0.01(1.24%)d0.20(16.19%)	0.000035740	3.753254439 Hartree
150	RY(8)C6 s(0.01%)p1.00(6.04%)d15.56(93.96%)	0.000015124	1.747273244 Hartree
151	RY(9)C6 s(11.54%)p0.50(5.80%)d7.16(82.66%)	0.000006358	2.461717749 Hartree
152	RY(10)C6 s(2.17%)p0.04(0.09%)d45.08(97.74%)	0.000000814	2.332508970 Hartree
153	RY(1)H7 s(100.00%)	0.000994176	0.589435731 Hartree
154	RY(1)C8 s(1.63%)p57.61(94.11%)d2.61(4.26%)	0.006347825	1.203321982 Hartree
155	RY(2)C8 s(0.46%)p99.99(97.46%)d4.55(2.08%)	0.003715310	0.923229341 Hartree
156	RY(3)C8 s(0.01%)p99.99(21.11%)d99.99(78.88%)	0.000757568	1.658778490 Hartree
157	RY(4)C8 s(93.58%)p0.03(2.88%)d0.04(3.54%)	0.000328205	1.160317013 Hartree
158	RY(5)C8 s(0.53%)p99.99(68.82%)d57.36(30.65%)	0.000136051	1.092508011 Hartree
159	RY(6)C8 s(8.79%)p1.28(11.27%)d9.09(79.94%)	0.000096122	2.249442519 Hartree
160	RY(7)C8 s(58.85%)p0.03(1.71%)d0.67(39.44%)	0.000069523	3.228473751 Hartree
161	RY(8)C8 s(32.44%)p0.08(2.57%)d2.00(64.99%)	0.000013616	3.046788532 Hartree
162	RY(9)C8 s(0.06%)p3.98(0.22%)d99.99(99.72%)	0.000012403	1.782867840 Hartree
163	RY(10)C8 s(3.65%)p0.03(0.11%)d26.39(96.24%)	0.000002409	2.306111714 Hartree
164	RY(1)C9 s(2.04%)p44.88(91.75%)d3.04(6.21%)	0.003915456	1.209754349 Hartree
165	RY(2)C9 s(1.10%)p87.29(96.22%)d2.43(2.68%)	0.002359851	0.966954452 Hartree
166	RY(3)C9 s(10.89%)p7.71(84.00%)d0.47(5.11%)	0.000796201	0.731693127 Hartree
167	RY(4)C9 s(81.16%)p0.14(11.56%)d0.09(7.28%)	0.000642843	1.119775289 Hartree
168	RY(5)C9 s(0.21%)p20.55(4.22%)d99.99(95.58%)	0.000191855	1.900533524 Hartree
169	RY(6)C9 s(23.70%)p0.20(4.69%)d3.02(71.61%)	0.000131571	2.544149392 Hartree
170	RY(7)C9 s(3.16%)p1.27(4.00%)d29.39(92.84%)	0.000049643	2.364700201 Hartree
171	RY(8)C9 s(70.55%)p0.03(2.14%)d0.39(27.31%)	0.000021067	3.600276502 Hartree
172	RY(9)C9 s(7.10%)p0.22(1.59%)d12.86(91.31%)	0.000010246	1.995000310 Hartree
173	RY(10)C9 s(0.13%)p0.35(0.05%)d99.99(99.82%)	0.000001700	2.274701764 Hartree
174	RY(1)C10 s(11.70%)p7.51(87.84%)d0.04(0.46%)	0.016650776	0.867014599 Hartree
175	RY(2)C10 s(0.02%)p99.99(76.98%)d99.99(23.00%)	0.005690164	1.328289354 Hartree
176	RY(3)C10 s(0.14%)p99.99(24.12%)d99.99(75.74%)	0.002532264	2.168026413 Hartree
177	RY(4)C10 s(0.10%)p99.99(13.58%)d99.99(86.32%)	0.001909113	1.918601646 Hartree
178	RY(5)C10 s(57.00%)p0.15(8.65%)d0.60(34.35%)	0.000784371	1.935820878 Hartree
179	RY(6)C10 s(0.09%)p24.73(2.25%)d99.99(97.65%)	0.000593216	1.882805197 Hartree
180	RY(7)C10 s(92.22%)p0.00(0.04%)d0.08(7.73%)	0.000163701	3.385780759 Hartree
181	RY(8)C10 s(23.78%)p1.83(43.49%)d1.38(32.73%)	0.000122697	1.524163799 Hartree
182	RY(9)C10 s(6.93%)p6.25(43.31%)d7.18(49.76%)	0.000066329	1.611533314 Hartree
183	RY(10)C10 s(8.15%)p0.01(0.09%)d11.27(91.77%)	0.000004024	2.338646391 Hartree
184	RY(1)C11 s(1.29%)p74.95(96.89%)d1.41(1.82%)	0.005037132	1.145490281 Hartree
185	RY(2)C11 s(1.74%)p52.53(91.57%)d3.84(6.69%)	0.004988192	1.400910704 Hartree
186	RY(3)C11 s(72.24%)p0.07(5.11%)d0.31(22.65%)	0.000737288	1.364617268 Hartree
187	RY(4)C11 s(4.94%)p0.02(0.10%)d19.23(94.96%)	0.000677933	1.905033201 Hartree
188	RY(5)C11 s(3.93%)p22.33(87.67%)d2.14(8.40%)	0.000527404	0.822935278 Hartree
189	RY(6)C11 s(0.05%)p99.99(8.08%)d99.99(91.87%)	0.000231543	1.830119693 Hartree
190	RY(7)C11 s(15.86%)p0.21(3.33%)d5.10(80.81%)	0.000111480	2.204520608 Hartree
191	RY(8)C11 s(88.42%)p0.01(1.06%)d0.12(10.52%)	0.000070172	4.026061804 Hartree
192	RY(9)C11 s(8.55%)p0.74(6.28%)d9.96(85.17%)	0.000031876	2.472030201 Hartree
193	RY(10)C11 s(3.03%)p0.02(0.05%)d32.04(96.93%)	0.000001471	2.363247628 Hartree
194	RY(1)C12 s(0.01%)p1.00(95.13%)d0.05(4.86%)	0.005325601	1.249485987 Hartree
195	RY(2)C12 s(0.22%)p99.99(97.60%)d9.66(2.17%)	0.003076168	0.811648667 Hartree
196	RY(3)C12 s(0.00%)p1.00(23.45%)d3.26(76.55%)	0.000632378	1.630769548 Hartree
197	RY(4)C12 s(0.11%)p99.99(67.33%)d99.99(32.56%)	0.000400391	1.021765613 Hartree
198	RY(5)C12 s(84.83%)p0.01(0.64%)d0.17(14.52%)	0.000213628	1.205772925 Hartree
199	RY(6)C12 s(14.70%)p0.07(1.01%)d5.73(84.29%)	0.000107484	2.255090306 Hartree
200	RY(7)C12 s(86.62%)p0.01(0.90%)d0.14(12.48%)	0.000037780	3.901266191 Hartree
201	RY(8)C12 s(10.25%)p0.50(5.16%)d8.25(84.59%)	0.000022654	2.496161511 Hartree
202	RY(9)C12 s(0.23%)p38.87(8.92%)d99.99(90.85%)	0.000006264	1.746896613 Hartree
203	RY(10)C12 s(3.08%)p0.01(0.04%)d31.49(96.88%)	0.000001831	2.325967347 Hartree
204	RY(1)C13 s(0.08%)p99.99(92.43%)d93.29(7.49%)	0.004634223	1.270070387 Hartree
205	RY(2)C13 s(0.20%)p99.99(98.75%)d5.20(1.05%)	0.002333528	0.718192630 Hartree
206	RY(3)C13 s(0.01%)p99.99(2.95%)d99.99(97.04%)	0.000585367	1.907039275 Hartree
207	RY(4)C13 s(0.07%)p99.99(86.08%)d99.99(13.85%)	0.000356474	0.757094927 Hartree
208	RY(5)C13 s(96.02%)p0.00(0.41%)d0.04(3.57%)	0.000159480	1.059980733 Hartree
209	RY(6)C13 s(3.25%)p0.29(0.95%)d29.43(95.79%)	0.000124911	2.343153337 Hartree
210	RY(7)C13 s(97.81%)p0.00(0.09%)d0.02(2.10%)	0.000046452	4.199680577 Hartree
211	RY(8)C13 s(0.56%)p12.47(7.02%)d99.99(92.41%)	0.000004397	2.097588356 Hartree
212	RY(9)C13 s(0.02%)p99.99(10.80%)d99.99(89.18%)	0.000001801	1.734560884 Hartree
213	RY(10)C13 s(2.03%)p0.34(0.70%)d47.97(97.27%)	0.000000677	2.347526953 Hartree
214	RY(1)C14 s(0.20%)p99.99(92.16%)d38.81(7.64%)	0.004586816	1.268343813 Hartree
215	RY(2)C14 s(0.00%)p1.00(98.89%)d0.01(1.11%)	0.002183557	0.709776011 Hartree
216	RY(3)C14 s(0.00%)p1.00(1.51%)d65.19(98.49%)	0.000646838	1.917914532 Hartree
217	RY(4)C14 s(0.00%)p1.00(88.23%)d0.13(11.76%)	0.000399885	0.727588116 Hartree
218	RY(5)C14 s(84.78%)p0.00(0.26%)d0.18(14.96%)	0.000128163	1.191968705 Hartree
219	RY(6)C14 s(13.91%)p0.08(1.05%)d6.11(85.04%)	0.000117185	2.154592737 Hartree
220	RY(7)C14 s(98.43%)p0.00(0.01%)d0.02(1.56%)	0.000038890	4.207379109 Hartree
221	RY(8)C14 s(0.03%)p99.99(7.09%)d99.99(92.88%)	0.000002986	2.136927368 Hartree
222	RY(9)C14 s(0.07%)p99.99(10.08%)d99.99(89.85%)	0.000000117	1.717894951 Hartree
223	RY(10)C14 s(2.65%)p0.34(0.90%)d36.35(96.45%)	0.000000384	2.324681275 Hartree
224	RY(1)C15 s(0.09%)p99.99(92.86%)d82.72(7.05%)	0.004806697	1.258678224 Hartree
225	RY(2)C15 s(0.36%)p99.99(98.53%)d3.03(1.10%)	0.002421936	0.715428905 Hartree
226	RY(3)C15 s(0.00%)p1.00(0.46%)d99.99(99.53%)	0.000589792	1.937654823 Hartree
227	RY(4)C15 s(0.02%)p99.99(89.76%)d99.99(10.23%)	0.000433255	0.708393254 Hartree
228	RY(5)C15 s(93.60%)p0.00(0.19%)d0.07(6.20%)	0.000187136	1.092838093 Hartree
229	RY(6)C15 s(5.31%)p0.25(1.35%)d17.56(93.34%)	0.000114819	2.270736803 Hartree
230	RY(7)C15 s(98.05%)p0.00(0.03%)d0.02(1.92%)	0.000044382	4.201293559 Hartree
231	RY(8)C15 s(0.20%)p34.95(6.98%)d99.99(92.82%)	0.000003351	2.169385584 Hartree
232	RY(9)C15 s(1.37%)p2.86(3.92%)d69.10(94.70%)	0.000001326	2.087628312 Hartree
233	RY(10)C15 s(1.06%)p5.74(6.08%)d87.65(92.86%)	0.000000778	1.953180575 Hartree
234	RY(1)C16 s(0.11%)p99.99(92.75%)d66.40(7.15%)	0.004337352	1.276586530 Hartree
235	RY(2)C16 s(0.05%)p99.99(97.91%)d38.01(2.04%)	0.001897799	0.834818002 Hartree
236	RY(3)C16 s(0.30%)p17.70(5.29%)d99.99(94.41%)	0.000678137	1.865094048 Hartree
237	RY(4)C16 s(0.45%)p99.99(86.60%)d28.63(12.94%)	0.000460302	0.761859861 Hartree
238	RY(5)C16 s(95.09%)p0.01(0.59%)d0.05(4.32%)	0.000147999	1.071371719 Hartree
239	RY(6)C16 s(6.56%)p0.27(1.80%)d13.96(91.63%)	0.000101815	2.392026643 Hartree
240	RY(7)C16 s(56.98%)p0.05(3.12%)d0.70(39.90%)	0.000047822	3.300032579 Hartree
241	RY(8)C16 s(39.23%)p0.10(4.02%)d1.45(56.75%)	0.000021326	3.051317248 Hartree
242	RY(9)C16 s(0.21%)p37.46(7.73%)d99.99(92.06%)	0.000010533	1.754207493 Hartree
243	RY(10)C16 s(1.09%)p0.33(0.35%)d90.50(98.56%)	0.000002074	2.310046262 Hartree
244	RY(1)H17 s(100.00%)	0.000945996	0.640821670 Hartree
245	RY(1)H18 s(100.00%)	0.000826006	0.570138625 Hartree
246	RY(1)H19 s(100.00%)	0.000795140	0.570286395 Hartree
247	RY(1)H20 s(100.00%)	0.000814142	0.573857264 Hartree
248	RY(1)H21 s(100.00%)	0.001902724	0.613059784 Hartree
249	RY(1)O22 s(0.01%)p99.99(99.01%)d94.50(0.98%)	0.002183021	1.219588585 Hartree
250	RY(2)O22 s(0.00%)p1.00(96.55%)d0.04(3.44%)	0.000552701	1.045341715 Hartree
251	RY(3)O22 s(43.86%)p1.02(44.75%)d0.26(11.39%)	0.000125898	1.992831918 Hartree
252	RY(4)O22 s(49.57%)p0.83(40.93%)d0.19(9.50%)	0.000060538	1.417297446 Hartree
253	RY(5)O22 s(81.84%)p0.02(1.25%)d0.21(16.91%)	0.000042977	3.060422279 Hartree
254	RY(6)O22 s(8.63%)p0.13(1.16%)d10.46(90.21%)	0.000024374	2.247912597 Hartree
255	RY(7)O22 s(4.44%)p0.07(0.30%)d21.47(95.27%)	0.000023028	1.921682122 Hartree
256	RY(8)O22 s(10.35%)p0.21(2.19%)d8.45(87.46%)	0.000002022	2.677454399 Hartree
257	RY(9)O22 s(0.35%)p17.72(6.27%)d99.99(93.38%)	0.000000898	2.165018861 Hartree
258	RY(10)O22 s(0.97%)p8.55(8.34%)d93.06(90.69%)	0.000000594	2.156072124 Hartree
259	RY(1)H23 s(100.00%)	0.000987047	0.743292299 Hartree
260	RY(1)H24 s(100.00%)	0.002604793	0.653701359 Hartree
261	RY(1)H25 s(100.00%)	0.000954370	0.637586446 Hartree
262	RY(1)H26 s(100.00%)	0.000813496	0.568005566 Hartree
263	RY(1)H27 s(100.00%)	0.000784285	0.567635509 Hartree
264	RY(1)H28 s(100.00%)	0.000809433	0.569039759 Hartree

Natural Bond Orbitals

Display Range		- / 264
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	143	1.999996345	-10.199075127 Hartree
2	CR(1)C2	144	1.999996373	-10.201527159 Hartree
3	CR(1)C3	145	1.999996356	-10.200119321 Hartree
4	CR(1)C4	146	1.999996388	-10.201184456 Hartree
5	CR(1)C5	147	1.999996593	-10.208313154 Hartree
6	CR(1)C6	148	1.999996422	-10.200291754 Hartree
7	CR(1)C8	149	1.999996397	-10.207081354 Hartree
8	CR(1)C9	150	1.999996410	-10.192160162 Hartree
9	CR(1)C10	151	1.999995614	-10.267507407 Hartree
10	CR(1)C11	152	1.999996635	-10.198095533 Hartree
11	CR(1)C12	153	1.999996338	-10.191822046 Hartree
12	CR(1)C13	154	1.999996344	-10.194490246 Hartree
13	CR(1)C14	155	1.999996381	-10.199337481 Hartree
14	CR(1)C15	156	1.999996359	-10.196754467 Hartree
15	CR(1)C16	157	1.999996413	-10.200645585 Hartree
16	CR(1)O22	158	1.999997799	-19.123108759 Hartree
17	LP(1)O22	159	1.978829945	-0.536353256 Hartree
18	LP(2)O22	160	1.884792539	-0.242708146 Hartree
19	BD(1)C1-C2	161, 162	1.981565725	-0.590189392 Hartree
20	BD(2)C1-C2	163, 164	1.652471273	-0.250008926 Hartree
21	BD(1)C1-C6	165, 166	1.981354529	-0.590639127 Hartree
22	BD(1)C1-H28	167, 168	1.983252057	-0.490245321 Hartree
23	BD(1)C2-C3	169, 170	1.981524989	-0.589148844 Hartree
24	BD(1)C2-H27	171, 172	1.983798449	-0.492256639 Hartree
25	BD(1)C3-C4	173, 174	1.981069830	-0.592255977 Hartree
26	BD(2)C3-C4	175, 176	1.678849536	-0.252365358 Hartree
27	BD(1)C3-H26	177, 178	1.983363591	-0.491006905 Hartree
28	BD(1)C4-C5	179, 180	1.975619146	-0.585052157 Hartree
29	BD(1)C4-H25	181, 182	1.982250540	-0.492197107 Hartree
30	BD(1)C5-C6	183, 184	1.976188927	-0.583911242 Hartree
31	BD(2)C5-C6	185, 186	1.616911865	-0.245339283 Hartree
32	BD(1)C5-C8	187, 188	1.977808421	-0.568562602 Hartree
33	BD(1)C6-H7	189, 190	1.982785348	-0.489145434 Hartree
34	BD(1)C8-C9	191, 192	1.982888155	-0.612746679 Hartree
35	BD(2)C8-C9	193, 194	1.838690113	-0.265931240 Hartree
36	BD(1)C8-H24	195, 196	1.976784272	-0.477261676 Hartree
37	BD(1)C9-C10	197, 198	1.981391772	-0.566652682 Hartree
38	BD(1)C9-H23	199, 200	1.980562915	-0.494861820 Hartree
39	BD(1)C10-C11	201, 202	1.980166289	-0.560364774 Hartree
40	BD(1)C10-O22	203, 204	1.995057053	-0.876486364 Hartree
41	BD(2)C10-O22	205, 206	1.965212560	-0.354056526 Hartree
42	BD(1)C11-C12	207, 208	1.974897319	-0.577302437 Hartree
43	BD(1)C11-C16	209, 210	1.977376725	-0.586797943 Hartree
44	BD(2)C11-C16	211, 212	1.638721902	-0.245824859 Hartree
45	BD(1)C12-C13	213, 214	1.981171772	-0.585481190 Hartree
46	BD(2)C12-C13	215, 216	1.652850187	-0.244090111 Hartree
47	BD(1)C12-H21	217, 218	1.981350500	-0.475021263 Hartree
48	BD(1)C13-C14	219, 220	1.981869135	-0.585646397 Hartree
49	BD(1)C13-H20	221, 222	1.983494061	-0.485315566 Hartree
50	BD(1)C14-C15	223, 224	1.981689306	-0.587892638 Hartree
51	BD(2)C14-C15	225, 226	1.652916909	-0.247758697 Hartree
52	BD(1)C14-H19	227, 228	1.983864268	-0.489638759 Hartree
53	BD(1)C15-C16	229, 230	1.980489251	-0.587891868 Hartree
54	BD(1)C15-H18	231, 232	1.983544689	-0.488604454 Hartree
55	BD(1)C16-H17	233, 234	1.981809028	-0.492621768 Hartree
56	BD*(1)C1-C2		0.014502588	0.577091776 Hartree
57	BD*(2)C1-C2		0.324248327	0.030941835 Hartree
58	BD*(1)C1-C6		0.012940981	0.583231854 Hartree
59	BD*(1)C1-H28		0.012048938	0.473742573 Hartree
60	BD*(1)C2-C3		0.014711636	0.571565568 Hartree
61	BD*(1)C2-H27		0.011880988	0.473056565 Hartree
62	BD*(1)C3-C4		0.012928037	0.587197360 Hartree
63	BD*(2)C3-C4		0.297469719	0.032595795 Hartree
64	BD*(1)C3-H26		0.012026402	0.472325750 Hartree
65	BD*(1)C4-C5		0.023632052	0.563223596 Hartree
66	BD*(1)C4-H25		0.013071578	0.470664757 Hartree
67	BD*(1)C5-C6		0.019818673	0.563435909 Hartree
68	BD*(2)C5-C6		0.373853543	0.031617163 Hartree
69	BD*(1)C5-C8		0.021470298	0.501591869 Hartree
70	BD*(1)C6-H7		0.012420962	0.470757468 Hartree
71	BD*(1)C8-C9		0.010825272	0.657096499 Hartree
72	BD*(2)C8-C9		0.105683187	0.045464444 Hartree
73	BD*(1)C8-H24		0.019604403	0.474549498 Hartree
74	BD*(1)C9-C10		0.056850841	0.458435338 Hartree
75	BD*(1)C9-H23		0.018110558	0.473897699 Hartree
76	BD*(1)C10-C11		0.063922299	0.445829048 Hartree
77	BD*(1)C10-O22		0.008118860	0.594625654 Hartree
78	BD*(2)C10-O22		0.206123061	0.026999730 Hartree
79	BD*(1)C11-C12		0.019714872	0.574359760 Hartree
80	BD*(1)C11-C16		0.021620835	0.575049177 Hartree
81	BD*(2)C11-C16		0.367090875	0.034713647 Hartree
82	BD*(1)C12-C13		0.013396759	0.594520854 Hartree
83	BD*(2)C12-C13		0.287477401	0.040648937 Hartree
84	BD*(1)C12-H21		0.015559651	0.495148882 Hartree
85	BD*(1)C13-C14		0.015059130	0.576875721 Hartree
86	BD*(1)C13-H20		0.012471443	0.478300975 Hartree
87	BD*(1)C14-C15		0.014601082	0.579276630 Hartree
88	BD*(2)C14-C15		0.323451985	0.033089633 Hartree
89	BD*(1)C14-H19		0.011980323	0.474971032 Hartree
90	BD*(1)C15-C16		0.014143574	0.582718864 Hartree
91	BD*(1)C15-H18		0.012092351	0.474374491 Hartree
92	BD*(1)C16-H17		0.013569985	0.473126007 Hartree
93	RY(1)C1	235	0.004687488	1.261187772 Hartree
94	RY(2)C1	236	0.002418158	0.710363207 Hartree
95	RY(3)C1	237	0.000614707	1.937339168 Hartree
96	RY(4)C1	238	0.000383881	0.709224237 Hartree
97	RY(5)C1	239	0.000139233	1.084471324 Hartree
98	RY(6)C1	240	0.000115071	2.287868801 Hartree
99	RY(7)C1	241	0.000045263	4.200627679 Hartree
100	RY(8)C1	242	0.000003185	2.152226589 Hartree
101	RY(9)C1	243	0.000000711	1.770602997 Hartree
102	RY(10)C1	244	0.000000749	2.259449216 Hartree
103	RY(1)C2	245	0.004572572	1.264956073 Hartree
104	RY(2)C2	246	0.002171977	0.706302484 Hartree
105	RY(3)C2	247	0.000626636	1.912088443 Hartree
106	RY(4)C2	248	0.000486158	0.719092368 Hartree
107	RY(5)C2	249	0.000117402	2.315392624 Hartree
108	RY(6)C2	250	0.000109655	1.024082425 Hartree
109	RY(7)C2	251	0.000039043	4.206919622 Hartree
110	RY(8)C2	252	0.000002962	2.137556359 Hartree
111	RY(9)C2	253	0.000000503	1.709517151 Hartree
112	RY(10)C2	254	0.000000156	2.333958192 Hartree
113	RY(1)C3	255	0.004736633	1.259287231 Hartree
114	RY(2)C3	256	0.002423747	0.714250817 Hartree
115	RY(3)C3	257	0.000629898	1.939702340 Hartree
116	RY(4)C3	258	0.000366139	0.711060171 Hartree
117	RY(5)C3	259	0.000164248	1.067527255 Hartree
118	RY(6)C3	260	0.000117034	2.293708052 Hartree
119	RY(7)C3	261	0.000044587	4.199460416 Hartree
120	RY(8)C3	262	0.000003552	2.161505303 Hartree
121	RY(9)C3	263	0.000001890	1.695880329 Hartree
122	RY(10)C3	264	0.000000286	2.326049473 Hartree
123	RY(1)C4	265	0.004390234	1.279700952 Hartree
124	RY(2)C4	266	0.002076373	0.826443093 Hartree
125	RY(3)C4	267	0.000607584	1.818091268 Hartree
126	RY(4)C4	268	0.000401145	0.808148689 Hartree
127	RY(5)C4	269	0.000166327	1.096089741 Hartree
128	RY(6)C4	270	0.000083978	2.475492448 Hartree
129	RY(7)C4	271	0.000037400	3.575927023 Hartree
130	RY(8)C4	272	0.000014456	2.653530197 Hartree
131	RY(9)C4	273	0.000009953	1.731994396 Hartree
132	RY(10)C4	274	0.000000691	2.322393526 Hartree
133	RY(1)C5	275	0.005445081	1.245785525 Hartree
134	RY(2)C5	276	0.004634603	1.301969049 Hartree
135	RY(3)C5	277	0.000681621	1.867193146 Hartree
136	RY(4)C5	278	0.000560025	1.608372932 Hartree
137	RY(5)C5	279	0.000282562	1.049163346 Hartree
138	RY(6)C5	280	0.000187491	2.143223380 Hartree
139	RY(7)C5	281	0.000149644	1.595686255 Hartree
140	RY(8)C5	282	0.000075509	3.571885167 Hartree
141	RY(9)C5	283	0.000022793	2.688129711 Hartree
142	RY(10)C5	284	0.000001723	2.368477926 Hartree
143	RY(1)C6	285	0.004745188	1.275071476 Hartree
144	RY(2)C6	286	0.002023450	0.803719601 Hartree
145	RY(3)C6	287	0.000660548	1.803432831 Hartree
146	RY(4)C6	288	0.000469847	0.797469986 Hartree
147	RY(5)C6	289	0.000173233	1.170078735 Hartree
148	RY(6)C6	290	0.000082245	2.384625907 Hartree
149	RY(7)C6	291	0.000035740	3.753254439 Hartree
150	RY(8)C6	292	0.000015124	1.747273244 Hartree
151	RY(9)C6	293	0.000006358	2.461717749 Hartree
152	RY(10)C6	294	0.000000814	2.332508970 Hartree
153	RY(1)H7	295	0.000994176	0.589435731 Hartree
154	RY(1)C8	296	0.006347825	1.203321982 Hartree
155	RY(2)C8	297	0.003715310	0.923229341 Hartree
156	RY(3)C8	298	0.000757568	1.658778490 Hartree
157	RY(4)C8	299	0.000328205	1.160317013 Hartree
158	RY(5)C8	300	0.000136051	1.092508011 Hartree
159	RY(6)C8	301	0.000096122	2.249442519 Hartree
160	RY(7)C8	302	0.000069523	3.228473751 Hartree
161	RY(8)C8	303	0.000013616	3.046788532 Hartree
162	RY(9)C8	304	0.000012403	1.782867840 Hartree
163	RY(10)C8	305	0.000002409	2.306111714 Hartree
164	RY(1)C9	306	0.003915456	1.209754349 Hartree
165	RY(2)C9	307	0.002359851	0.966954452 Hartree
166	RY(3)C9	308	0.000796201	0.731693127 Hartree
167	RY(4)C9	309	0.000642843	1.119775289 Hartree
168	RY(5)C9	310	0.000191855	1.900533524 Hartree
169	RY(6)C9	311	0.000131571	2.544149392 Hartree
170	RY(7)C9	312	0.000049643	2.364700201 Hartree
171	RY(8)C9	313	0.000021067	3.600276502 Hartree
172	RY(9)C9	314	0.000010246	1.995000310 Hartree
173	RY(10)C9	315	0.000001700	2.274701764 Hartree
174	RY(1)C10	316	0.016650776	0.867014599 Hartree
175	RY(2)C10	317	0.005690164	1.328289354 Hartree
176	RY(3)C10	318	0.002532264	2.168026413 Hartree
177	RY(4)C10	319	0.001909113	1.918601646 Hartree
178	RY(5)C10	320	0.000784371	1.935820878 Hartree
179	RY(6)C10	321	0.000593216	1.882805197 Hartree
180	RY(7)C10	322	0.000163701	3.385780759 Hartree
181	RY(8)C10	323	0.000122697	1.524163799 Hartree
182	RY(9)C10	324	0.000066329	1.611533314 Hartree
183	RY(10)C10	325	0.000004024	2.338646391 Hartree
184	RY(1)C11	326	0.005037132	1.145490281 Hartree
185	RY(2)C11	327	0.004988192	1.400910704 Hartree
186	RY(3)C11	328	0.000737288	1.364617268 Hartree
187	RY(4)C11	329	0.000677933	1.905033201 Hartree
188	RY(5)C11	330	0.000527404	0.822935278 Hartree
189	RY(6)C11	331	0.000231543	1.830119693 Hartree
190	RY(7)C11	332	0.000111480	2.204520608 Hartree
191	RY(8)C11	333	0.000070172	4.026061804 Hartree
192	RY(9)C11	334	0.000031876	2.472030201 Hartree
193	RY(10)C11	335	0.000001471	2.363247628 Hartree
194	RY(1)C12	336	0.005325601	1.249485987 Hartree
195	RY(2)C12	337	0.003076168	0.811648667 Hartree
196	RY(3)C12	338	0.000632378	1.630769548 Hartree
197	RY(4)C12	339	0.000400391	1.021765613 Hartree
198	RY(5)C12	340	0.000213628	1.205772925 Hartree
199	RY(6)C12	341	0.000107484	2.255090306 Hartree
200	RY(7)C12	342	0.000037780	3.901266191 Hartree
201	RY(8)C12	343	0.000022654	2.496161511 Hartree
202	RY(9)C12	344	0.000006264	1.746896613 Hartree
203	RY(10)C12	345	0.000001831	2.325967347 Hartree
204	RY(1)C13	346	0.004634223	1.270070387 Hartree
205	RY(2)C13	347	0.002333528	0.718192630 Hartree
206	RY(3)C13	348	0.000585367	1.907039275 Hartree
207	RY(4)C13	349	0.000356474	0.757094927 Hartree
208	RY(5)C13	350	0.000159480	1.059980733 Hartree
209	RY(6)C13	351	0.000124911	2.343153337 Hartree
210	RY(7)C13	352	0.000046452	4.199680577 Hartree
211	RY(8)C13	353	0.000004397	2.097588356 Hartree
212	RY(9)C13	354	0.000001801	1.734560884 Hartree
213	RY(10)C13	355	0.000000677	2.347526953 Hartree
214	RY(1)C14	356	0.004586816	1.268343813 Hartree
215	RY(2)C14	357	0.002183557	0.709776011 Hartree
216	RY(3)C14	358	0.000646838	1.917914532 Hartree
217	RY(4)C14	359	0.000399885	0.727588116 Hartree
218	RY(5)C14	360	0.000128163	1.191968705 Hartree
219	RY(6)C14	361	0.000117185	2.154592737 Hartree
220	RY(7)C14	362	0.000038890	4.207379109 Hartree
221	RY(8)C14	363	0.000002986	2.136927368 Hartree
222	RY(9)C14	364	0.000000117	1.717894951 Hartree
223	RY(10)C14	365	0.000000384	2.324681275 Hartree
224	RY(1)C15	366	0.004806697	1.258678224 Hartree
225	RY(2)C15	367	0.002421936	0.715428905 Hartree
226	RY(3)C15	368	0.000589792	1.937654823 Hartree
227	RY(4)C15	369	0.000433255	0.708393254 Hartree
228	RY(5)C15	370	0.000187136	1.092838093 Hartree
229	RY(6)C15	371	0.000114819	2.270736803 Hartree
230	RY(7)C15	372	0.000044382	4.201293559 Hartree
231	RY(8)C15	373	0.000003351	2.169385584 Hartree
232	RY(9)C15	374	0.000001326	2.087628312 Hartree
233	RY(10)C15	375	0.000000778	1.953180575 Hartree
234	RY(1)C16	376	0.004337352	1.276586530 Hartree
235	RY(2)C16	377	0.001897799	0.834818002 Hartree
236	RY(3)C16	378	0.000678137	1.865094048 Hartree
237	RY(4)C16	379	0.000460302	0.761859861 Hartree
238	RY(5)C16	380	0.000147999	1.071371719 Hartree
239	RY(6)C16	381	0.000101815	2.392026643 Hartree
240	RY(7)C16	382	0.000047822	3.300032579 Hartree
241	RY(8)C16	383	0.000021326	3.051317248 Hartree
242	RY(9)C16	384	0.000010533	1.754207493 Hartree
243	RY(10)C16	385	0.000002074	2.310046262 Hartree
244	RY(1)H17	386	0.000945996	0.640821670 Hartree
245	RY(1)H18	387	0.000826006	0.570138625 Hartree
246	RY(1)H19	388	0.000795140	0.570286395 Hartree
247	RY(1)H20	389	0.000814142	0.573857264 Hartree
248	RY(1)H21	390	0.001902724	0.613059784 Hartree
249	RY(1)O22	391	0.002183021	1.219588585 Hartree
250	RY(2)O22	392	0.000552701	1.045341715 Hartree
251	RY(3)O22	393	0.000125898	1.992831918 Hartree
252	RY(4)O22	394	0.000060538	1.417297446 Hartree
253	RY(5)O22	395	0.000042977	3.060422279 Hartree
254	RY(6)O22	396	0.000024374	2.247912597 Hartree
255	RY(7)O22	397	0.000023028	1.921682122 Hartree
256	RY(8)O22	398	0.000002022	2.677454399 Hartree
257	RY(9)O22	399	0.000000898	2.165018861 Hartree
258	RY(10)O22	400	0.000000594	2.156072124 Hartree
259	RY(1)H23	401	0.000987047	0.743292299 Hartree
260	RY(1)H24	402	0.002604793	0.653701359 Hartree
261	RY(1)H25	403	0.000954370	0.637586446 Hartree
262	RY(1)H26	404	0.000813496	0.568005566 Hartree
263	RY(1)H27	405	0.000784285	0.567635509 Hartree
264	RY(1)H28	406	0.000809433	0.569039759 Hartree

Quote

IT IS NOT EASY TO DESCRIBE THE SEA WITH THE MOUTH -- KOKYU

WebMO Job Summary

351359: C15H12O chalcone C1, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote