WebMO Job Summary

Overview

Quantity	Value
Route	#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₁₄H₁₂O₂
Symmetry	C1
Basis	6-31G(d)
RHF Energy	-686.858161326 Hartree
MP2 Energy	-688.98764429701 Hartree
Dipole Moment	3.0139 Debye
Server	batch (273025)
CPU time	618.1 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	0.9525794	0.03177462857
b	0.3450835	0.01151074654
c	0.3180733	0.01060978325

Partial Charges

Atom	Symbol	Charge
1	C	0.086629
2	C	0.541624
3	C	-0.103117
4	C	-0.168995
5	C	-0.216864
6	C	-0.178064
7	C	-0.224925
8	C	-0.160925
9	H	0.244049
10	H	0.204195
11	H	0.208880
12	H	0.206427
13	H	0.247509
14	O	-0.582770
15	C	-0.056034
16	C	-0.233310
17	C	-0.196055
18	C	-0.201634
19	C	-0.196682
20	C	-0.207667
21	H	0.244414
22	H	0.208735
23	H	0.205472
24	H	0.204214
25	H	0.212330
26	O	-0.753359
27	H	0.450483
28	H	0.215440

Molecular Orbitals

Display Range		- / 264
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-20.58719 Hartree
2	-	2	-20.55293 Hartree
3	-	2	-11.33777 Hartree
4	-	2	-11.30567 Hartree
5	-	2	-11.25180 Hartree
6	-	2	-11.24626 Hartree
7	-	2	-11.24475 Hartree
8	-	2	-11.24356 Hartree
9	-	2	-11.24240 Hartree
10	-	2	-11.24228 Hartree
11	-	2	-11.24201 Hartree
12	-	2	-11.24121 Hartree
13	-	2	-11.24054 Hartree
14	-	2	-11.23899 Hartree
15	-	2	-11.23679 Hartree
16	-	2	-11.23612 Hartree
17	-	2	-1.38800 Hartree
18	-	2	-1.36889 Hartree
19	-	2	-1.15687 Hartree
20	-	2	-1.15236 Hartree
21	-	2	-1.05494 Hartree
22	-	2	-1.02917 Hartree
23	-	2	-1.01695 Hartree
24	-	2	-1.01482 Hartree
25	-	2	-0.95625 Hartree
26	-	2	-0.86064 Hartree
27	-	2	-0.83117 Hartree
28	-	2	-0.82752 Hartree
29	-	2	-0.81007 Hartree
30	-	2	-0.75498 Hartree
31	-	2	-0.71649 Hartree
32	-	2	-0.71045 Hartree
33	-	2	-0.68628 Hartree
34	-	2	-0.66091 Hartree
35	-	2	-0.64722 Hartree
36	-	2	-0.63463 Hartree
37	-	2	-0.62494 Hartree
38	-	2	-0.61079 Hartree
39	-	2	-0.59982 Hartree
40	-	2	-0.59313 Hartree
41	-	2	-0.58871 Hartree
42	-	2	-0.58445 Hartree
43	-	2	-0.54987 Hartree
44	-	2	-0.53143 Hartree
45	-	2	-0.51651 Hartree
46	-	2	-0.51186 Hartree
47	-	2	-0.50212 Hartree
48	-	2	-0.49451 Hartree
49	-	2	-0.49087 Hartree
50	-	2	-0.48241 Hartree
51	-	2	-0.46166 Hartree
52	-	2	-0.41525 Hartree
53	-	2	-0.34050 Hartree
54	-	2	-0.33709 Hartree
55	-	2	-0.33337 Hartree
56	-	2	-0.32748 Hartree
57	-	0	0.08598 Hartree
58	-	0	0.13111 Hartree
59	-	0	0.13795 Hartree
60	-	0	0.14593 Hartree
61	-	0	0.20711 Hartree
62	-	0	0.21753 Hartree
63	-	0	0.23902 Hartree
64	-	0	0.24345 Hartree
65	-	0	0.27705 Hartree
66	-	0	0.29707 Hartree
67	-	0	0.30417 Hartree
68	-	0	0.30708 Hartree
69	-	0	0.31473 Hartree
70	-	0	0.32740 Hartree
71	-	0	0.33277 Hartree
72	-	0	0.33790 Hartree
73	-	0	0.35192 Hartree
74	-	0	0.36762 Hartree
75	-	0	0.38208 Hartree
76	-	0	0.39549 Hartree
77	-	0	0.43457 Hartree
78	-	0	0.44384 Hartree
79	-	0	0.46514 Hartree
80	-	0	0.46765 Hartree
81	-	0	0.47376 Hartree
82	-	0	0.47869 Hartree
83	-	0	0.48851 Hartree
84	-	0	0.50896 Hartree
85	-	0	0.51722 Hartree
86	-	0	0.53839 Hartree
87	-	0	0.56479 Hartree
88	-	0	0.59253 Hartree
89	-	0	0.67466 Hartree
90	-	0	0.69038 Hartree
91	-	0	0.71712 Hartree
92	-	0	0.73619 Hartree
93	-	0	0.74457 Hartree
94	-	0	0.74837 Hartree
95	-	0	0.75835 Hartree
96	-	0	0.77067 Hartree
97	-	0	0.77189 Hartree
98	-	0	0.77761 Hartree
99	-	0	0.78185 Hartree
100	-	0	0.80057 Hartree
101	-	0	0.80953 Hartree
102	-	0	0.81790 Hartree
103	-	0	0.81971 Hartree
104	-	0	0.82536 Hartree
105	-	0	0.83035 Hartree
106	-	0	0.83489 Hartree
107	-	0	0.83665 Hartree
108	-	0	0.83892 Hartree
109	-	0	0.84117 Hartree
110	-	0	0.86299 Hartree
111	-	0	0.87762 Hartree
112	-	0	0.88562 Hartree
113	-	0	0.89036 Hartree
114	-	0	0.90858 Hartree
115	-	0	0.91714 Hartree
116	-	0	0.94159 Hartree
117	-	0	0.95206 Hartree
118	-	0	0.98533 Hartree
119	-	0	0.99708 Hartree
120	-	0	1.01389 Hartree
121	-	0	1.02991 Hartree
122	-	0	1.04308 Hartree
123	-	0	1.06554 Hartree
124	-	0	1.08577 Hartree
125	-	0	1.09926 Hartree
126	-	0	1.10362 Hartree
127	-	0	1.10974 Hartree
128	-	0	1.11164 Hartree
129	-	0	1.11529 Hartree
130	-	0	1.11949 Hartree
131	-	0	1.14298 Hartree
132	-	0	1.14467 Hartree
133	-	0	1.15370 Hartree
134	-	0	1.16618 Hartree
135	-	0	1.17149 Hartree
136	-	0	1.18560 Hartree
137	-	0	1.19832 Hartree
138	-	0	1.20366 Hartree
139	-	0	1.21216 Hartree
140	-	0	1.22806 Hartree
141	-	0	1.24591 Hartree
142	-	0	1.25398 Hartree
143	-	0	1.27257 Hartree
144	-	0	1.29684 Hartree
145	-	0	1.31367 Hartree
146	-	0	1.31845 Hartree
147	-	0	1.32870 Hartree
148	-	0	1.36074 Hartree
149	-	0	1.37337 Hartree
150	-	0	1.38542 Hartree
151	-	0	1.39892 Hartree
152	-	0	1.40723 Hartree
153	-	0	1.43024 Hartree
154	-	0	1.44814 Hartree
155	-	0	1.46073 Hartree
156	-	0	1.48778 Hartree
157	-	0	1.50362 Hartree
158	-	0	1.53876 Hartree
159	-	0	1.55045 Hartree
160	-	0	1.55825 Hartree
161	-	0	1.63503 Hartree
162	-	0	1.66316 Hartree
163	-	0	1.67188 Hartree
164	-	0	1.68131 Hartree
165	-	0	1.70269 Hartree
166	-	0	1.70682 Hartree
167	-	0	1.71293 Hartree
168	-	0	1.72168 Hartree
169	-	0	1.73644 Hartree
170	-	0	1.75403 Hartree
171	-	0	1.76127 Hartree
172	-	0	1.77047 Hartree
173	-	0	1.78141 Hartree
174	-	0	1.78517 Hartree
175	-	0	1.79205 Hartree
176	-	0	1.80232 Hartree
177	-	0	1.86455 Hartree
178	-	0	1.91492 Hartree
179	-	0	1.97791 Hartree
180	-	0	2.00882 Hartree
181	-	0	2.02724 Hartree
182	-	0	2.05999 Hartree
183	-	0	2.08279 Hartree
184	-	0	2.09946 Hartree
185	-	0	2.11461 Hartree
186	-	0	2.12485 Hartree
187	-	0	2.14275 Hartree
188	-	0	2.16374 Hartree
189	-	0	2.17089 Hartree
190	-	0	2.19358 Hartree
191	-	0	2.21553 Hartree
192	-	0	2.22907 Hartree
193	-	0	2.24766 Hartree
194	-	0	2.26086 Hartree
195	-	0	2.29644 Hartree
196	-	0	2.30200 Hartree
197	-	0	2.31569 Hartree
198	-	0	2.33202 Hartree
199	-	0	2.36057 Hartree
200	-	0	2.37884 Hartree
201	-	0	2.38544 Hartree
202	-	0	2.40446 Hartree
203	-	0	2.42682 Hartree
204	-	0	2.44939 Hartree
205	-	0	2.45885 Hartree
206	-	0	2.46481 Hartree
207	-	0	2.47009 Hartree
208	-	0	2.47762 Hartree
209	-	0	2.48247 Hartree
210	-	0	2.50334 Hartree
211	-	0	2.52617 Hartree
212	-	0	2.57069 Hartree
213	-	0	2.61012 Hartree
214	-	0	2.61944 Hartree
215	-	0	2.63100 Hartree
216	-	0	2.63269 Hartree
217	-	0	2.63545 Hartree
218	-	0	2.64931 Hartree
219	-	0	2.69398 Hartree
220	-	0	2.71119 Hartree
221	-	0	2.74828 Hartree
222	-	0	2.80924 Hartree
223	-	0	2.87331 Hartree
224	-	0	2.89791 Hartree
225	-	0	2.91860 Hartree
226	-	0	2.92616 Hartree
227	-	0	2.93038 Hartree
228	-	0	2.94502 Hartree
229	-	0	2.96788 Hartree
230	-	0	2.98929 Hartree
231	-	0	3.00082 Hartree
232	-	0	3.02767 Hartree
233	-	0	3.06146 Hartree
234	-	0	3.08475 Hartree
235	-	0	3.09809 Hartree
236	-	0	3.10075 Hartree
237	-	0	3.11117 Hartree
238	-	0	3.11740 Hartree
239	-	0	3.15898 Hartree
240	-	0	3.21901 Hartree
241	-	0	3.25074 Hartree
242	-	0	3.26423 Hartree
243	-	0	3.37171 Hartree
244	-	0	3.39807 Hartree
245	-	0	3.45405 Hartree
246	-	0	3.53444 Hartree
247	-	0	3.78032 Hartree
248	-	0	3.80049 Hartree
249	-	0	4.26566 Hartree
250	-	0	4.47880 Hartree
251	-	0	4.51260 Hartree
252	-	0	4.51496 Hartree
253	-	0	4.54030 Hartree
254	-	0	4.54736 Hartree
255	-	0	4.57246 Hartree
256	-	0	4.59474 Hartree
257	-	0	4.69728 Hartree
258	-	0	4.75853 Hartree
259	-	0	4.76248 Hartree
260	-	0	4.80142 Hartree
261	-	0	4.85768 Hartree
262	-	0	5.04082 Hartree
263	-	0	5.13425 Hartree
264	-	0	5.17022 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	0.07101
2	C	0.68091
3	C	-0.19254
4	C	-0.15493
5	C	-0.25079
6	C	-0.18899
7	C	-0.25128
8	C	-0.15787
9	H	0.24568
10	H	0.23275
11	H	0.23285
12	H	0.23391
13	H	0.25511
14	O	-0.66208
15	C	-0.08812
16	C	-0.23882
17	C	-0.21786
18	C	-0.22990
19	C	-0.21524
20	C	-0.22168
21	H	0.25070
22	H	0.23444
23	H	0.23279
24	H	0.23206
25	H	0.23638
26	O	-0.79950
27	H	0.49419
28	H	0.23679

Natural Atomic Orbitals

Display Range		- / 264
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.998967172	-11.169514203 Hartree
2	C1 Val(2S)	0.958583611	-0.227878824 Hartree
3	C1 Ryd(3S)	0.002526342	1.706312997 Hartree
4	C1 Ryd(4S)	0.000064455	4.802989736 Hartree
5	C1 Val(2p)	1.036956064	-0.062070585 Hartree
6	C1 Ryd(3p)	0.002776569	0.870263380 Hartree
7	C1 Val(2p)	1.079321411	-0.065083741 Hartree
8	C1 Ryd(3p)	0.007067228	1.250708225 Hartree
9	C1 Val(2p)	0.828883085	-0.015162282 Hartree
10	C1 Ryd(3p)	0.004201773	0.924885786 Hartree
11	C1 Ryd(3d)	0.001419447	2.517425598 Hartree
12	C1 Ryd(3d)	0.002613861	2.648975256 Hartree
13	C1 Ryd(3d)	0.002130685	2.556742467 Hartree
14	C1 Ryd(3d)	0.001663328	2.453306444 Hartree
15	C1 Ryd(3d)	0.001815930	2.395707932 Hartree
16	C2 Cor(1S)	1.999232915	-11.198306011 Hartree
17	C2 Val(2S)	0.846611469	-0.138151872 Hartree
18	C2 Ryd(3S)	0.005816467	1.456738384 Hartree
19	C2 Ryd(4S)	0.000158434	4.256749105 Hartree
20	C2 Val(2p)	0.903957188	0.002759173 Hartree
21	C2 Ryd(3p)	0.005117541	1.142152863 Hartree
22	C2 Val(2p)	0.776732028	0.058422781 Hartree
23	C2 Ryd(3p)	0.015501904	1.075365541 Hartree
24	C2 Val(2p)	0.750273296	0.017793546 Hartree
25	C2 Ryd(3p)	0.006620316	0.995340440 Hartree
26	C2 Ryd(3d)	0.002777106	2.745926131 Hartree
27	C2 Ryd(3d)	0.001733791	2.572888792 Hartree
28	C2 Ryd(3d)	0.001556872	2.727868328 Hartree
29	C2 Ryd(3d)	0.001504023	2.685650734 Hartree
30	C2 Ryd(3d)	0.001494892	2.489323134 Hartree
31	C3 Cor(1S)	1.998920468	-11.078489758 Hartree
32	C3 Val(2S)	0.898865913	-0.126911012 Hartree
33	C3 Ryd(3S)	0.000824984	1.267739658 Hartree
34	C3 Ryd(4S)	0.000041311	4.566589889 Hartree
35	C3 Val(2p)	1.098093635	-0.047909616 Hartree
36	C3 Ryd(3p)	0.005894197	1.352482734 Hartree
37	C3 Val(2p)	1.098366458	-0.040652876 Hartree
38	C3 Ryd(3p)	0.005981772	1.424342109 Hartree
39	C3 Val(2p)	1.078035478	-0.063764803 Hartree
40	C3 Ryd(3p)	0.003198995	1.045720045 Hartree
41	C3 Ryd(3d)	0.001394659	2.727761739 Hartree
42	C3 Ryd(3d)	0.000588360	2.490242838 Hartree
43	C3 Ryd(3d)	0.000699177	2.379914426 Hartree
44	C3 Ryd(3d)	0.000929404	2.735816720 Hartree
45	C3 Ryd(3d)	0.000709918	2.498309397 Hartree
46	C4 Cor(1S)	1.999072810	-11.079831971 Hartree
47	C4 Val(2S)	0.952594965	-0.150161256 Hartree
48	C4 Ryd(3S)	0.000758662	1.458570469 Hartree
49	C4 Ryd(4S)	0.000022836	4.387673164 Hartree
50	C4 Val(2p)	1.034988749	-0.009250987 Hartree
51	C4 Ryd(3p)	0.005773761	0.958454987 Hartree
52	C4 Val(2p)	1.197470173	-0.045431458 Hartree
53	C4 Ryd(3p)	0.006987190	1.378853693 Hartree
54	C4 Val(2p)	0.950628519	-0.032296587 Hartree
55	C4 Ryd(3p)	0.001935055	0.894555364 Hartree
56	C4 Ryd(3d)	0.001094272	2.667393162 Hartree
57	C4 Ryd(3d)	0.000754093	2.505749229 Hartree
58	C4 Ryd(3d)	0.000786457	2.271671857 Hartree
59	C4 Ryd(3d)	0.001331925	2.621701486 Hartree
60	C4 Ryd(3d)	0.000729838	2.431233079 Hartree
61	C5 Cor(1S)	1.999086743	-11.078001798 Hartree
62	C5 Val(2S)	0.956925394	-0.162670602 Hartree
63	C5 Ryd(3S)	0.000733155	1.445503775 Hartree
64	C5 Ryd(4S)	0.000020491	4.373308990 Hartree
65	C5 Val(2p)	1.153181419	-0.039329909 Hartree
66	C5 Ryd(3p)	0.005816220	1.229339219 Hartree
67	C5 Val(2p)	1.070925040	-0.017642292 Hartree
68	C5 Ryd(3p)	0.006403224	0.955241902 Hartree
69	C5 Val(2p)	1.050615222	-0.055808516 Hartree
70	C5 Ryd(3p)	0.002420772	0.946333122 Hartree
71	C5 Ryd(3d)	0.001153742	2.648864707 Hartree
72	C5 Ryd(3d)	0.000900682	2.337978497 Hartree
73	C5 Ryd(3d)	0.000749409	2.348192771 Hartree
74	C5 Ryd(3d)	0.001201042	2.638566102 Hartree
75	C5 Ryd(3d)	0.000656218	2.408213862 Hartree
76	C6 Cor(1S)	1.999083431	-11.087548010 Hartree
77	C6 Val(2S)	0.961984497	-0.170642207 Hartree
78	C6 Ryd(3S)	0.000627012	1.459030857 Hartree
79	C6 Ryd(4S)	0.000016784	4.347618102 Hartree
80	C6 Val(2p)	1.119386822	-0.036160255 Hartree
81	C6 Ryd(3p)	0.005737276	1.144803596 Hartree
82	C6 Val(2p)	1.113327135	-0.028630944 Hartree
83	C6 Ryd(3p)	0.006240445	1.090311301 Hartree
84	C6 Val(2p)	0.975455272	-0.043429712 Hartree
85	C6 Ryd(3p)	0.002302341	0.870052005 Hartree
86	C6 Ryd(3d)	0.001391978	2.596378456 Hartree
87	C6 Ryd(3d)	0.000752924	2.397364862 Hartree
88	C6 Ryd(3d)	0.000771412	2.318340676 Hartree
89	C6 Ryd(3d)	0.001112789	2.615157612 Hartree
90	C6 Ryd(3d)	0.000796270	2.408446680 Hartree
91	C7 Cor(1S)	1.999091768	-11.078841192 Hartree
92	C7 Val(2S)	0.955842237	-0.163325656 Hartree
93	C7 Ryd(3S)	0.000775705	1.426311433 Hartree
94	C7 Ryd(4S)	0.000020889	4.392249105 Hartree
95	C7 Val(2p)	1.054853131	-0.020515073 Hartree
96	C7 Ryd(3p)	0.005930947	0.908385719 Hartree
97	C7 Val(2p)	1.184573089	-0.040757281 Hartree
98	C7 Ryd(3p)	0.006532699	1.337470006 Hartree
99	C7 Val(2p)	1.036551530	-0.053815178 Hartree
100	C7 Ryd(3p)	0.002468363	0.890607756 Hartree
101	C7 Ryd(3d)	0.001113853	2.632284591 Hartree
102	C7 Ryd(3d)	0.000701041	2.490624239 Hartree
103	C7 Ryd(3d)	0.000795960	2.231103456 Hartree
104	C7 Ryd(3d)	0.001308641	2.610826281 Hartree
105	C7 Ryd(3d)	0.000718029	2.417129331 Hartree
106	C8 Cor(1S)	1.999072042	-11.082337159 Hartree
107	C8 Val(2S)	0.948954264	-0.149929626 Hartree
108	C8 Ryd(3S)	0.000676522	1.510870652 Hartree
109	C8 Ryd(4S)	0.000018819	4.336580407 Hartree
110	C8 Val(2p)	1.150438386	-0.043204762 Hartree
111	C8 Ryd(3p)	0.005255899	1.299977824 Hartree
112	C8 Val(2p)	1.063676605	-0.009039149 Hartree
113	C8 Ryd(3p)	0.005871874	1.024845422 Hartree
114	C8 Val(2p)	0.977215647	-0.040051456 Hartree
115	C8 Ryd(3p)	0.001946732	0.988319598 Hartree
116	C8 Ryd(3d)	0.001105159	2.707580686 Hartree
117	C8 Ryd(3d)	0.000901634	2.355036674 Hartree
118	C8 Ryd(3d)	0.000819285	2.377242811 Hartree
119	C8 Ryd(3d)	0.001240374	2.653101991 Hartree
120	C8 Ryd(3d)	0.000671783	2.433183730 Hartree
121	H9 Val(1S)	0.752904083	0.215351100 Hartree
122	H9 Ryd(2S)	0.001420865	0.904688844 Hartree
123	H10 Val(1S)	0.766775951	0.194388521 Hartree
124	H10 Ryd(2S)	0.000476184	0.715386954 Hartree
125	H11 Val(1S)	0.766683562	0.191295061 Hartree
126	H11 Ryd(2S)	0.000463435	0.710083880 Hartree
127	H12 Val(1S)	0.765599893	0.196728113 Hartree
128	H12 Ryd(2S)	0.000487797	0.716642527 Hartree
129	H13 Val(1S)	0.743837397	0.220045911 Hartree
130	H13 Ryd(2S)	0.001053086	0.745627034 Hartree
131	O14 Cor(1S)	1.999787586	-20.278642258 Hartree
132	O14 Val(2S)	1.696773049	-1.131988123 Hartree
133	O14 Ryd(3S)	0.000299852	2.724298504 Hartree
134	O14 Ryd(4S)	0.000053501	3.334867985 Hartree
135	O14 Val(2p)	1.775167006	-0.393491633 Hartree
136	O14 Ryd(3p)	0.003030008	1.489858012 Hartree
137	O14 Val(2p)	1.590006237	-0.389200115 Hartree
138	O14 Ryd(3p)	0.000500298	1.582864055 Hartree
139	O14 Val(2p)	1.577312196	-0.351170419 Hartree
140	O14 Ryd(3p)	0.000925276	1.460956066 Hartree
141	O14 Ryd(3d)	0.003910564	2.267469699 Hartree
142	O14 Ryd(3d)	0.001259206	2.219455190 Hartree
143	O14 Ryd(3d)	0.005412516	2.582286918 Hartree
144	O14 Ryd(3d)	0.004141340	2.456858169 Hartree
145	O14 Ryd(3d)	0.003498103	2.207654629 Hartree
146	C15 Cor(1S)	1.998981096	-11.087609903 Hartree
147	C15 Val(2S)	0.888775102	-0.132189936 Hartree
148	C15 Ryd(3S)	0.001125380	1.273479409 Hartree
149	C15 Ryd(4S)	0.000037816	4.680541424 Hartree
150	C15 Val(2p)	1.037539297	-0.050623741 Hartree
151	C15 Ryd(3p)	0.005417939	1.224201819 Hartree
152	C15 Val(2p)	1.075650831	-0.043928813 Hartree
153	C15 Ryd(3p)	0.004826811	1.253969682 Hartree
154	C15 Val(2p)	1.066204532	-0.047676505 Hartree
155	C15 Ryd(3p)	0.004866110	1.212999164 Hartree
156	C15 Ryd(3d)	0.001015577	2.569508826 Hartree
157	C15 Ryd(3d)	0.000926663	2.614295867 Hartree
158	C15 Ryd(3d)	0.001018362	2.630070848 Hartree
159	C15 Ryd(3d)	0.000890265	2.479105717 Hartree
160	C15 Ryd(3d)	0.000847141	2.456568144 Hartree
161	C16 Cor(1S)	1.999020332	-11.079880097 Hartree
162	C16 Val(2S)	0.944993678	-0.153693257 Hartree
163	C16 Ryd(3S)	0.000765309	1.450155981 Hartree
164	C16 Ryd(4S)	0.000025508	4.412062593 Hartree
165	C16 Val(2p)	1.062610212	-0.048353943 Hartree
166	C16 Ryd(3p)	0.004111517	1.048456721 Hartree
167	C16 Val(2p)	1.072257240	-0.030629084 Hartree
168	C16 Ryd(3p)	0.005353826	0.980311263 Hartree
169	C16 Val(2p)	1.140230447	-0.056704220 Hartree
170	C16 Ryd(3p)	0.004886867	1.208150328 Hartree
171	C16 Ryd(3d)	0.000830564	2.605451866 Hartree
172	C16 Ryd(3d)	0.000968820	2.536207758 Hartree
173	C16 Ryd(3d)	0.001038478	2.577614811 Hartree
174	C16 Ryd(3d)	0.000850796	2.458255583 Hartree
175	C16 Ryd(3d)	0.000878025	2.311947446 Hartree
176	C17 Cor(1S)	1.999084720	-11.084131590 Hartree
177	C17 Val(2S)	0.955098852	-0.165387791 Hartree
178	C17 Ryd(3S)	0.000728566	1.437815136 Hartree
179	C17 Ryd(4S)	0.000019707	4.372556589 Hartree
180	C17 Val(2p)	1.037275314	-0.037185919 Hartree
181	C17 Ryd(3p)	0.004072741	0.917894663 Hartree
182	C17 Val(2p)	1.153567484	-0.046068476 Hartree
183	C17 Ryd(3p)	0.005669821	1.262897156 Hartree
184	C17 Val(2p)	1.052549424	-0.032463323 Hartree
185	C17 Ryd(3p)	0.005066602	0.931000952 Hartree
186	C17 Ryd(3d)	0.000971517	2.471698927 Hartree
187	C17 Ryd(3d)	0.000794967	2.637833683 Hartree
188	C17 Ryd(3d)	0.001058619	2.518390130 Hartree
189	C17 Ryd(3d)	0.000979439	2.334843842 Hartree
190	C17 Ryd(3d)	0.000924089	2.396055313 Hartree
191	C18 Cor(1S)	1.999080216	-11.082541999 Hartree
192	C18 Val(2S)	0.958843181	-0.167395180 Hartree
193	C18 Ryd(3S)	0.000640953	1.447578341 Hartree
194	C18 Ryd(4S)	0.000016902	4.359677628 Hartree
195	C18 Val(2p)	1.098671714	-0.050013083 Hartree
196	C18 Ryd(3p)	0.004042557	1.111134353 Hartree
197	C18 Val(2p)	1.079640288	-0.030085354 Hartree
198	C18 Ryd(3p)	0.005532658	0.998342254 Hartree
199	C18 Val(2p)	1.073802861	-0.035552026 Hartree
200	C18 Ryd(3p)	0.004922404	0.998972474 Hartree
201	C18 Ryd(3d)	0.001040280	2.491180200 Hartree
202	C18 Ryd(3d)	0.001004835	2.521067344 Hartree
203	C18 Ryd(3d)	0.000956161	2.594038206 Hartree
204	C18 Ryd(3d)	0.000832021	2.369070363 Hartree
205	C18 Ryd(3d)	0.000872312	2.375120218 Hartree
206	C19 Cor(1S)	1.999092457	-11.083068538 Hartree
207	C19 Val(2S)	0.956944580	-0.164821513 Hartree
208	C19 Ryd(3S)	0.000749187	1.430388041 Hartree
209	C19 Ryd(4S)	0.000020023	4.381731572 Hartree
210	C19 Val(2p)	1.044082127	-0.037004822 Hartree
211	C19 Ryd(3p)	0.004078940	0.949128449 Hartree
212	C19 Val(2p)	1.068063336	-0.026902206 Hartree
213	C19 Ryd(3p)	0.005679035	0.974408047 Hartree
214	C19 Val(2p)	1.126741026	-0.045379454 Hartree
215	C19 Ryd(3p)	0.005033262	1.196138530 Hartree
216	C19 Ryd(3d)	0.000855430	2.581957606 Hartree
217	C19 Ryd(3d)	0.000975279	2.515138279 Hartree
218	C19 Ryd(3d)	0.001117592	2.524700686 Hartree
219	C19 Ryd(3d)	0.000884074	2.436649124 Hartree
220	C19 Ryd(3d)	0.000922969	2.303296049 Hartree
221	C20 Cor(1S)	1.999026452	-11.076906375 Hartree
222	C20 Val(2S)	0.948793090	-0.153068769 Hartree
223	C20 Ryd(3S)	0.000781996	1.453172937 Hartree
224	C20 Ryd(4S)	0.000020257	4.389364488 Hartree
225	C20 Val(2p)	1.041305913	-0.039422268 Hartree
226	C20 Ryd(3p)	0.003496046	0.995761371 Hartree
227	C20 Val(2p)	1.166726945	-0.050346555 Hartree
228	C20 Ryd(3p)	0.005575912	1.280811710 Hartree
229	C20 Val(2p)	1.046779439	-0.027221055 Hartree
230	C20 Ryd(3p)	0.004579183	0.951450976 Hartree
231	C20 Ryd(3d)	0.000976216	2.497772563 Hartree
232	C20 Ryd(3d)	0.000763972	2.665395280 Hartree
233	C20 Ryd(3d)	0.000991301	2.570430216 Hartree
234	C20 Ryd(3d)	0.000963011	2.352870291 Hartree
235	C20 Ryd(3d)	0.000897449	2.409062493 Hartree
236	H21 Val(1S)	0.748195607	0.211620504 Hartree
237	H21 Ryd(2S)	0.001100247	0.768062622 Hartree
238	H22 Val(1S)	0.765082049	0.194741199 Hartree
239	H22 Ryd(2S)	0.000473181	0.713337133 Hartree
240	H23 Val(1S)	0.766747655	0.192367271 Hartree
241	H23 Ryd(2S)	0.000461014	0.711567375 Hartree
242	H24 Val(1S)	0.767452758	0.189675325 Hartree
243	H24 Ryd(2S)	0.000482586	0.710639239 Hartree
244	H25 Val(1S)	0.762629559	0.189316455 Hartree
245	H25 Ryd(2S)	0.000995129	0.775892330 Hartree
246	O26 Cor(1S)	1.999827945	-20.388016870 Hartree
247	O26 Val(2S)	1.684427649	-1.151408849 Hartree
248	O26 Ryd(3S)	0.001044529	1.917304101 Hartree
249	O26 Ryd(4S)	0.000033884	3.933867915 Hartree
250	O26 Val(2p)	1.742564898	-0.446663651 Hartree
251	O26 Ryd(3p)	0.001218825	1.469044656 Hartree
252	O26 Val(2p)	1.875231605	-0.480263803 Hartree
253	O26 Ryd(3p)	0.002034031	1.379973717 Hartree
254	O26 Val(2p)	1.483964989	-0.359263634 Hartree
255	O26 Ryd(3p)	0.001857113	1.444681312 Hartree
256	O26 Ryd(3d)	0.001750238	2.244208026 Hartree
257	O26 Ryd(3d)	0.002316741	2.710174355 Hartree
258	O26 Ryd(3d)	0.000729790	2.537018586 Hartree
259	O26 Ryd(3d)	0.001980181	2.356114113 Hartree
260	O26 Ryd(3d)	0.000513796	2.498415812 Hartree
261	H27 Val(1S)	0.504728988	0.287029541 Hartree
262	H27 Ryd(2S)	0.001077011	0.786722926 Hartree
263	H28 Val(1S)	0.761424520	0.170802282 Hartree
264	H28 Ryd(2S)	0.001780942	0.798816566 Hartree

Natural Hybrid Orbitals

Display Range		- / 264
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(26.09%)p2.83(73.76%)d0.01(0.14%)	1.038461329	-0.113886073 Hartree
2	BD(1)C2(C1) 2s(33.42%)p1.99(66.45%)d0.00(0.14%)	0.989520022	-0.097557933 Hartree
3	BD(1)C1(C15) 1s(28.62%)p2.49(71.26%)d0.00(0.12%)	0.985546175	-0.071830301 Hartree
4	BD(1)C15(C1) 15s(30.48%)p2.28(69.41%)d0.00(0.10%)	1.019842646	-0.099540726 Hartree
5	BD(1)C1(O26) 1s(20.62%)p3.83(79.02%)d0.02(0.36%)	0.656076037	0.012979807 Hartree
6	BD(1)O26(C1) 26s(31.34%)p2.19(68.52%)d0.00(0.13%)	1.350247982	-0.544354260 Hartree
7	BD(1)C1(H28) 1s(24.72%)p3.04(75.14%)d0.01(0.14%)	1.233979630	-0.160959258 Hartree
8	BD(1)H28(C1) 28s(100.00%)	0.761411371	0.173687018 Hartree
9	BD(1)C2(C3) 2s(36.08%)p1.77(63.80%)d0.00(0.12%)	0.976857125	-0.052036378 Hartree
10	BD(1)C3(C2) 3s(30.49%)p2.28(69.40%)d0.00(0.10%)	1.052960700	-0.097192275 Hartree
11	BD(1)C2(O14) 2s(30.16%)p2.31(69.66%)d0.01(0.19%)	0.677555744	0.118767192 Hartree
12	BD(1)O14(C2) 14s(42.59%)p1.34(56.98%)d0.01(0.43%)	1.324535727	-0.600945867 Hartree
13	BD(2)C2(O14) 2s(0.24%)p99.99(99.45%)d1.33(0.31%)	0.644695589	0.009096354 Hartree
14	BD(2)O14(C2) 14s(0.36%)p99.99(99.19%)d1.26(0.45%)	1.430263723	-0.294522185 Hartree
15	BD(1)C3(C4) 3s(34.24%)p1.92(65.68%)d0.00(0.08%)	1.024489583	-0.047161103 Hartree
16	BD(1)C4(C3) 4s(34.13%)p1.93(65.78%)d0.00(0.09%)	0.970013330	-0.002103615 Hartree
17	BD(1)C3(C8) 3s(35.20%)p1.84(64.71%)d0.00(0.08%)	1.022370938	-0.047302022 Hartree
18	BD(1)C8(C3) 8s(34.15%)p1.93(65.76%)d0.00(0.09%)	0.974327841	-0.004722499 Hartree
19	BD(2)C3(C8) 3s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.077216339	-0.072807124 Hartree
20	BD(2)C8(C3) 8s(0.01%)p1.00(99.91%)d0.00(0.08%)	0.930056472	-0.042204339 Hartree
21	BD(1)C4(C5) 4s(35.56%)p1.81(64.35%)d0.00(0.09%)	0.999413297	-0.021574813 Hartree
22	BD(1)C5(C4) 5s(35.21%)p1.84(64.70%)d0.00(0.09%)	0.994807922	-0.019414934 Hartree
23	BD(2)C4(C5) 4s(0.00%)p1.00(99.91%)d0.00(0.09%)	0.923688254	-0.040273581 Hartree
24	BD(2)C5(C4) 5s(0.00%)p1.00(99.92%)d0.00(0.08%)	1.019901755	-0.063284167 Hartree
25	BD(1)C4(H13) 4s(30.26%)p2.30(69.65%)d0.00(0.10%)	1.249405899	-0.146770406 Hartree
26	BD(1)H13(C4) 13s(100.00%)	0.743833397	0.221544531 Hartree
27	BD(1)C5(C6) 5s(34.94%)p1.86(64.97%)d0.00(0.09%)	0.996672293	-0.026357038 Hartree
28	BD(1)C6(C5) 6s(35.09%)p1.85(64.82%)d0.00(0.09%)	0.999655346	-0.028440292 Hartree
29	BD(1)C5(H12) 5s(29.81%)p2.35(70.09%)d0.00(0.10%)	1.228976711	-0.139587657 Hartree
30	BD(1)H12(C5) 12s(100.00%)	0.765598830	0.197487438 Hartree
31	BD(1)C6(C7) 6s(35.14%)p1.84(64.77%)d0.00(0.09%)	0.998745694	-0.027488902 Hartree
32	BD(1)C7(C6) 7s(35.09%)p1.85(64.82%)d0.00(0.09%)	0.997403951	-0.027057044 Hartree
33	BD(2)C6(C7) 6s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.952475420	-0.052096073 Hartree
34	BD(2)C7(C6) 7s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.023151789	-0.064406797 Hartree
35	BD(1)C6(H11) 6s(29.71%)p2.36(70.19%)d0.00(0.11%)	1.227729870	-0.144215327 Hartree
36	BD(1)H11(C6) 11s(100.00%)	0.766682655	0.191994641 Hartree
37	BD(1)C7(C8) 7s(35.14%)p1.84(64.77%)d0.00(0.09%)	0.992356760	-0.020525725 Hartree
38	BD(1)C8(C7) 8s(35.41%)p1.82(64.50%)d0.00(0.09%)	1.002137353	-0.025987038 Hartree
39	BD(1)C7(H10) 7s(29.72%)p2.36(70.18%)d0.00(0.10%)	1.227568363	-0.139394072 Hartree
40	BD(1)H10(C7) 10s(100.00%)	0.766775003	0.195104545 Hartree
41	BD(1)C8(H9) 8s(30.38%)p2.29(69.52%)d0.00(0.10%)	1.240567617	-0.142297216 Hartree
42	BD(1)H9(C8) 9s(100.00%)	0.752901852	0.216516771 Hartree
43	BD(1)C15(C16) 15s(34.87%)p1.87(65.05%)d0.00(0.08%)	1.018146249	-0.047106833 Hartree
44	BD(1)C16(C15) 16s(34.66%)p1.88(65.25%)d0.00(0.09%)	0.978545454	-0.012535538 Hartree
45	BD(2)C15(C16) 15s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.014355533	-0.065554361 Hartree
46	BD(2)C16(C15) 16s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.012222990	-0.067224688 Hartree
47	BD(1)C15(C20) 15s(34.59%)p1.89(65.33%)d0.00(0.08%)	1.020579559	-0.048031168 Hartree
48	BD(1)C20(C15) 20s(34.46%)p1.90(65.45%)d0.00(0.09%)	0.974078612	-0.009103846 Hartree
49	BD(1)C16(C17) 16s(35.49%)p1.82(64.43%)d0.00(0.09%)	1.004681991	-0.032869745 Hartree
50	BD(1)C17(C16) 17s(35.08%)p1.85(64.83%)d0.00(0.09%)	0.989093786	-0.021438844 Hartree
51	BD(1)C16(H25) 16s(29.80%)p2.35(70.10%)d0.00(0.10%)	1.231943611	-0.150079678 Hartree
52	BD(1)H25(C16) 25s(100.00%)	0.762626389	0.190658774 Hartree
53	BD(1)C17(C18) 17s(35.25%)p1.83(64.66%)d0.00(0.09%)	0.999692078	-0.029183912 Hartree
54	BD(1)C18(C17) 18s(35.09%)p1.85(64.82%)d0.00(0.09%)	0.996176599	-0.025665677 Hartree
55	BD(2)C17(C18) 17s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.991408705	-0.060611222 Hartree
56	BD(2)C18(C17) 18s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.997764830	-0.060877326 Hartree
57	BD(1)C17(H24) 17s(29.62%)p2.37(70.28%)d0.00(0.10%)	1.226759349	-0.143226804 Hartree
58	BD(1)H24(C17) 24s(100.00%)	0.767451867	0.190368804 Hartree
59	BD(1)C18(C19) 18s(35.02%)p1.85(64.89%)d0.00(0.09%)	0.998001492	-0.027254395 Hartree
60	BD(1)C19(C18) 19s(35.08%)p1.85(64.83%)d0.00(0.09%)	0.997997093	-0.027779046 Hartree
61	BD(1)C18(H23) 18s(29.84%)p2.35(70.06%)d0.00(0.10%)	1.227662409	-0.142496005 Hartree
62	BD(1)H23(C18) 23s(100.00%)	0.766746758	0.193063863 Hartree
63	BD(1)C19(C20) 19s(35.17%)p1.84(64.74%)d0.00(0.09%)	0.991691848	-0.019899592 Hartree
64	BD(1)C20(C19) 20s(35.49%)p1.82(64.42%)d0.00(0.09%)	1.002321546	-0.027514028 Hartree
65	BD(2)C19(C20) 19s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.985594161	-0.057451269 Hartree
66	BD(2)C20(C19) 20s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.989057512	-0.058396140 Hartree
67	BD(1)C19(H22) 19s(29.70%)p2.36(70.19%)d0.00(0.10%)	1.229061908	-0.142054644 Hartree
68	BD(1)H22(C19) 22s(100.00%)	0.765081137	0.195444377 Hartree
69	BD(1)C20(H21) 20s(30.00%)p2.33(69.90%)d0.00(0.10%)	1.245357587	-0.148457330 Hartree
70	BD(1)H21(C20) 21s(100.00%)	0.748192010	0.213043364 Hartree
71	BD(1)O26(H27) 26s(20.60%)p3.85(79.24%)d0.01(0.16%)	1.489787610	-0.525523963 Hartree
72	BD(1)H27(O26) 27s(100.00%)	0.504724013	0.289512226 Hartree
73	CR(1)C1 s(100.00%)p0.00(0.00%)	1.998973969	-11.169680673 Hartree
74	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999235524	-11.198310279 Hartree
75	CR(1)C3 s(100.00%)p0.00(0.00%)	1.998918508	-11.079081223 Hartree
76	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999076367	-11.080266973 Hartree
77	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999089538	-11.078473567 Hartree
78	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999086132	-11.088031927 Hartree
79	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999094649	-11.079308482 Hartree
80	CR(1)C8 s(100.00%)p0.00(0.00%)	1.999074797	-11.082793711 Hartree
81	CR(1)O14 s(100.00%)p0.00(0.00%)	1.999785959	-20.279990965 Hartree
82	CR(1)C15 s(100.00%)p0.00(0.00%)	1.998977857	-11.087918674 Hartree
83	CR(1)C16 s(100.00%)p0.00(0.00%)	1.999023757	-11.080355075 Hartree
84	CR(1)C17 s(100.00%)p0.00(0.00%)	1.999087633	-11.084594550 Hartree
85	CR(1)C18 s(100.00%)p0.00(0.00%)	1.999082943	-11.083035564 Hartree
86	CR(1)C19 s(100.00%)p0.00(0.00%)	1.999095310	-11.083523547 Hartree
87	CR(1)C20 s(100.00%)p0.00(0.00%)	1.999030069	-11.077375476 Hartree
88	CR(1)O26 s(100.00%)p0.00(0.00%)	1.999828499	-20.388233426 Hartree
89	LP(1)O14 s(57.00%)p0.75(42.93%)d0.00(0.07%)	1.978871080	-0.933635479 Hartree
90	LP(2)O14 s(0.00%)p1.00(99.77%)d0.00(0.23%)	1.923921182	-0.441393471 Hartree
91	LP(1)O26 s(48.02%)p1.08(51.92%)d0.00(0.06%)	1.985473579	-0.861909154 Hartree
92	LP(2)O26 s(0.00%)p1.00(99.91%)d0.00(0.09%)	1.969827167	-0.506595925 Hartree
93	RY*(1)C1 s(0.08%)p99.99(98.96%)d11.34(0.96%)	0.008610095	1.287184947 Hartree
94	RY*(2)C1 s(19.34%)p3.32(64.20%)d0.85(16.46%)	0.002656425	1.298531566 Hartree
95	RY*(3)C1 s(23.21%)p0.21(4.90%)d3.10(71.88%)	0.001861773	2.191197131 Hartree
96	RY*(4)C1 s(0.03%)p99.99(48.51%)d99.99(51.46%)	0.000921763	1.850267568 Hartree
97	RY*(5)C1 s(3.46%)p5.24(18.13%)d22.65(78.41%)	0.000730192	2.074636244 Hartree
98	RY*(6)C1 s(35.61%)p0.89(31.51%)d0.92(32.88%)	0.000534429	1.701346537 Hartree
99	RY*(7)C1 s(3.31%)p7.47(24.73%)d21.73(71.96%)	0.000404006	2.093127119 Hartree
100	RY*(8)C1 s(1.98%)p1.97(3.91%)d47.53(94.11%)	0.000183764	2.446600589 Hartree
101	RY*(9)C1 s(89.07%)p0.02(1.72%)d0.10(9.21%)	0.000035740	4.485640752 Hartree
102	RY*(10)C1 s(23.84%)p0.18(4.26%)d3.02(71.90%)	0.000015632	2.662452230 Hartree
103	RY*(1)C2 s(13.69%)p6.30(86.22%)d0.01(0.09%)	0.017801612	1.061642670 Hartree
104	RY*(2)C2 s(2.80%)p29.57(82.72%)d5.18(14.49%)	0.004823473	1.395183703 Hartree
105	RY*(3)C2 s(12.03%)p2.83(33.99%)d4.49(53.98%)	0.003845366	2.046508302 Hartree
106	RY*(4)C2 s(1.42%)p37.71(53.57%)d31.69(45.01%)	0.002242150	1.819989823 Hartree
107	RY*(5)C2 s(53.06%)p0.28(14.78%)d0.61(32.17%)	0.001225392	1.882197007 Hartree
108	RY*(6)C2 s(12.37%)p1.25(15.49%)d5.83(72.15%)	0.000843656	2.018927229 Hartree
109	RY*(7)C2 s(29.89%)p0.10(2.96%)d2.25(67.16%)	0.000227227	2.894349364 Hartree
110	RY*(8)C2 s(7.92%)p1.20(9.52%)d10.43(82.57%)	0.000130247	2.304834889 Hartree
111	RY*(9)C2 s(64.21%)p0.02(1.37%)d0.54(34.42%)	0.000060678	3.944669116 Hartree
112	RY*(10)C2 s(2.74%)p0.02(0.04%)d35.51(97.22%)	0.000024437	2.742260010 Hartree
113	RY*(1)C3 s(1.25%)p75.64(94.69%)d3.24(4.06%)	0.007198421	1.577329554 Hartree
114	RY*(2)C3 s(2.39%)p40.44(96.80%)d0.34(0.81%)	0.006427677	1.389715622 Hartree
115	RY*(3)C3 s(3.54%)p26.27(92.93%)d1.00(3.54%)	0.001175918	1.013239703 Hartree
116	RY*(4)C3 s(1.48%)p0.70(1.03%)d66.07(97.49%)	0.000857642	2.213748347 Hartree
117	RY*(5)C3 s(81.50%)p0.08(6.69%)d0.14(11.81%)	0.000514740	1.444327902 Hartree
118	RY*(6)C3 s(0.84%)p1.75(1.47%)d99.99(97.68%)	0.000158355	2.268803925 Hartree
119	RY*(7)C3 s(9.84%)p0.21(2.03%)d8.96(88.13%)	0.000134596	2.636488501 Hartree
120	RY*(8)C3 s(2.55%)p1.58(4.03%)d36.59(93.42%)	0.000073150	2.773238623 Hartree
121	RY*(9)C3 s(92.52%)p0.00(0.45%)d0.08(7.03%)	0.000030948	4.339748626 Hartree
122	RY*(10)C3 s(4.15%)p0.03(0.12%)d23.08(95.73%)	0.000017214	2.818094437 Hartree
123	RY*(1)C4 s(0.10%)p99.99(97.18%)d26.92(2.72%)	0.006988718	1.452600334 Hartree
124	RY*(2)C4 s(0.58%)p99.99(98.25%)d2.00(1.17%)	0.004365884	1.003518905 Hartree
125	RY*(3)C4 s(0.01%)p1.00(26.86%)d2.72(73.13%)	0.000994697	1.876549069 Hartree
126	RY*(4)C4 s(0.03%)p99.99(68.65%)d99.99(31.32%)	0.000546533	1.267697545 Hartree
127	RY*(5)C4 s(93.18%)p0.01(0.56%)d0.07(6.26%)	0.000272892	1.416834144 Hartree
128	RY*(6)C4 s(1.87%)p0.39(0.73%)d52.05(97.40%)	0.000102730	2.724618666 Hartree
129	RY*(7)C4 s(2.21%)p1.35(2.99%)d42.90(94.80%)	0.000031422	2.515908294 Hartree
130	RY*(8)C4 s(95.33%)p0.00(0.15%)d0.05(4.52%)	0.000015595	4.426900869 Hartree
131	RY*(9)C4 s(5.48%)p0.66(3.64%)d16.59(90.88%)	0.000003747	2.315656571 Hartree
132	RY*(10)C4 s(1.26%)p1.04(1.31%)d77.42(97.43%)	0.000009942	2.549589220 Hartree
133	RY*(1)C5 s(0.74%)p99.99(95.03%)d5.74(4.24%)	0.006085278	1.478904579 Hartree
134	RY*(2)C5 s(0.14%)p99.99(99.49%)d2.67(0.37%)	0.003557693	0.897092990 Hartree
135	RY*(3)C5 s(0.03%)p72.05(2.46%)d99.99(97.50%)	0.000719918	2.215102383 Hartree
136	RY*(4)C5 s(0.16%)p99.99(91.69%)d49.88(8.15%)	0.000570351	0.939341172 Hartree
137	RY*(5)C5 s(94.58%)p0.00(0.47%)d0.05(4.95%)	0.000252814	1.407457639 Hartree
138	RY*(6)C5 s(0.17%)p2.80(0.48%)d99.99(99.35%)	0.000120918	2.713491080 Hartree
139	RY*(7)C5 s(0.18%)p17.25(3.16%)d99.99(96.66%)	0.000008658	2.296192518 Hartree
140	RY*(8)C5 s(99.85%)p0.00(0.08%)d0.00(0.07%)	0.000013442	4.443783029 Hartree
141	RY*(9)C5 s(3.57%)p1.34(4.80%)d25.64(91.63%)	0.000004762	2.515776485 Hartree
142	RY*(10)C5 s(0.62%)p4.30(2.66%)d99.99(96.73%)	0.000006719	2.398065316 Hartree
143	RY*(1)C6 s(0.94%)p99.99(94.70%)d4.64(4.36%)	0.006003959	1.472466477 Hartree
144	RY*(2)C6 s(0.00%)p1.00(99.68%)d0.00(0.32%)	0.003463584	0.885011579 Hartree
145	RY*(3)C6 s(0.00%)p1.00(1.10%)d90.16(98.90%)	0.000921351	2.225528916 Hartree
146	RY*(4)C6 s(0.00%)p1.00(93.80%)d0.07(6.20%)	0.000572049	0.909555725 Hartree
147	RY*(5)C6 s(93.40%)p0.00(0.25%)d0.07(6.35%)	0.000183410	1.472344829 Hartree
148	RY*(6)C6 s(0.04%)p11.00(0.43%)d99.99(99.54%)	0.000119327	2.707733557 Hartree
149	RY*(7)C6 s(0.95%)p0.09(0.08%)d99.99(98.96%)	0.000013477	2.596499504 Hartree
150	RY*(8)C6 s(99.90%)p0.00(0.10%)d0.00(0.00%)	0.000009655	4.364590102 Hartree
151	RY*(9)C6 s(4.50%)p1.11(5.00%)d20.12(90.50%)	0.000006725	2.511036761 Hartree
152	RY*(10)C6 s(0.33%)p15.88(5.18%)d99.99(94.50%)	0.000000388	2.076598092 Hartree
153	RY*(1)C7 s(1.02%)p92.86(94.95%)d3.94(4.03%)	0.006340003	1.478913601 Hartree
154	RY*(2)C7 s(0.12%)p99.99(99.51%)d2.97(0.37%)	0.003582595	0.899643318 Hartree
155	RY*(3)C7 s(0.12%)p75.00(8.90%)d99.99(90.98%)	0.000743878	2.123957621 Hartree
156	RY*(4)C7 s(0.03%)p99.99(85.73%)d99.99(14.24%)	0.000614840	1.028586655 Hartree
157	RY*(5)C7 s(94.88%)p0.01(0.57%)d0.05(4.55%)	0.000272971	1.387515925 Hartree
158	RY*(6)C7 s(1.03%)p0.49(0.51%)d95.31(98.46%)	0.000114453	2.706004615 Hartree
159	RY*(7)C7 s(99.78%)p0.00(0.09%)d0.00(0.13%)	0.000011481	4.449209169 Hartree
160	RY*(8)C7 s(0.03%)p99.99(4.88%)d99.99(95.09%)	0.000002586	2.103487985 Hartree
161	RY*(9)C7 s(2.82%)p1.58(4.45%)d32.91(92.73%)	0.000007195	2.610616548 Hartree
162	RY*(10)C7 s(0.21%)p3.30(0.71%)d99.99(99.08%)	0.000012370	2.522494219 Hartree
163	RY*(1)C8 s(0.31%)p99.99(96.13%)d11.39(3.56%)	0.005842758	1.509402564 Hartree
164	RY*(2)C8 s(0.30%)p99.99(99.18%)d1.73(0.52%)	0.003637043	1.007356498 Hartree
165	RY*(3)C8 s(0.01%)p99.99(33.14%)d99.99(66.84%)	0.001095370	1.790158114 Hartree
166	RY*(4)C8 s(1.83%)p34.30(62.66%)d19.44(35.51%)	0.000667552	1.362761110 Hartree
167	RY*(5)C8 s(93.58%)p0.01(1.21%)d0.06(5.21%)	0.000257860	1.465005338 Hartree
168	RY*(6)C8 s(0.49%)p1.81(0.89%)d99.99(98.61%)	0.000116375	2.752883151 Hartree
169	RY*(7)C8 s(1.73%)p1.92(3.33%)d54.79(94.94%)	0.000040376	2.549066872 Hartree
170	RY*(8)C8 s(99.60%)p0.00(0.08%)d0.00(0.32%)	0.000012893	4.388460055 Hartree
171	RY*(9)C8 s(1.61%)p1.33(2.15%)d59.70(96.24%)	0.000012346	2.378458246 Hartree
172	RY*(10)C8 s(0.59%)p2.58(1.53%)d99.99(97.88%)	0.000018368	2.456630499 Hartree
173	RY*(1)H9 s(100.00%)	0.001423097	0.903523173 Hartree
174	RY*(1)H10 s(100.00%)	0.000477133	0.714670931 Hartree
175	RY*(1)H11 s(100.00%)	0.000464342	0.709384299 Hartree
176	RY*(1)H12 s(100.00%)	0.000488860	0.715883201 Hartree
177	RY*(1)H13 s(100.00%)	0.001057087	0.744128414 Hartree
178	RY*(1)O14 s(0.46%)p99.99(97.53%)d4.37(2.01%)	0.003782016	1.598624623 Hartree
179	RY*(2)O14 s(31.26%)p1.33(41.47%)d0.87(27.27%)	0.000367577	2.268253944 Hartree
180	RY*(3)O14 s(32.14%)p1.70(54.75%)d0.41(13.11%)	0.000332074	1.837488729 Hartree
181	RY*(4)O14 s(19.16%)p3.00(57.54%)d1.22(23.30%)	0.000096879	1.497236395 Hartree
182	RY*(5)O14 s(15.45%)p0.58(8.92%)d4.89(75.63%)	0.000062686	2.286112534 Hartree
183	RY*(6)O14 s(78.43%)p0.01(1.06%)d0.26(20.51%)	0.000020708	2.974993567 Hartree
184	RY*(7)O14 s(0.43%)p4.39(1.88%)d99.99(97.70%)	0.000005157	2.167128485 Hartree
185	RY*(8)O14 s(7.03%)p3.37(23.67%)d9.85(69.29%)	0.000013221	2.799472277 Hartree
186	RY*(9)O14 s(5.32%)p2.28(12.14%)d15.50(82.54%)	0.000014003	2.493863973 Hartree
187	RY*(10)O14 s(10.37%)p0.21(2.17%)d8.44(87.47%)	0.000004751	2.409390121 Hartree
188	RY*(1)C15 s(2.67%)p35.03(93.49%)d1.44(3.84%)	0.006884834	1.529366858 Hartree
189	RY*(2)C15 s(0.95%)p99.99(97.79%)d1.33(1.26%)	0.004584080	1.306527524 Hartree
190	RY*(3)C15 s(3.95%)p22.80(90.07%)d1.52(5.98%)	0.002759951	1.051755678 Hartree
191	RY*(4)C15 s(1.61%)p0.33(0.54%)d60.88(97.86%)	0.000961553	2.236989496 Hartree
192	RY*(5)C15 s(87.39%)p0.06(5.63%)d0.08(6.98%)	0.000579442	1.359804201 Hartree
193	RY*(6)C15 s(0.09%)p13.09(1.12%)d99.99(98.79%)	0.000183729	2.792310702 Hartree
194	RY*(7)C15 s(1.54%)p4.21(6.49%)d59.64(91.97%)	0.000148425	2.183251949 Hartree
195	RY*(8)C15 s(3.11%)p1.60(4.96%)d29.57(91.93%)	0.000068507	2.631425886 Hartree
196	RY*(9)C15 s(0.20%)p0.28(0.06%)d99.99(99.74%)	0.000021474	2.642738045 Hartree
197	RY*(10)C15 s(98.55%)p0.00(0.13%)d0.01(1.32%)	0.000029083	4.646693426 Hartree
198	RY*(1)C16 s(0.40%)p99.99(96.20%)d8.44(3.40%)	0.006475286	1.472859174 Hartree
199	RY*(2)C16 s(0.20%)p99.99(98.96%)d4.18(0.84%)	0.003791703	0.963000313 Hartree
200	RY*(3)C16 s(0.02%)p99.99(56.72%)d99.99(43.26%)	0.000979696	1.466236295 Hartree
201	RY*(4)C16 s(0.69%)p58.92(40.56%)d85.34(58.75%)	0.000727591	1.698064457 Hartree
202	RY*(5)C16 s(93.36%)p0.01(0.53%)d0.07(6.11%)	0.000262729	1.419163519 Hartree
203	RY*(6)C16 s(0.61%)p1.42(0.87%)d99.99(98.51%)	0.000102152	2.744606940 Hartree
204	RY*(7)C16 s(0.30%)p4.21(1.25%)d99.99(98.46%)	0.000020071	2.466568135 Hartree
205	RY*(8)C16 s(99.75%)p0.00(0.08%)d0.00(0.17%)	0.000016684	4.488828342 Hartree
206	RY*(9)C16 s(2.00%)p0.85(1.70%)d48.27(96.30%)	0.000016828	2.591635018 Hartree
207	RY*(10)C16 s(2.72%)p1.26(3.42%)d34.47(93.86%)	0.000011076	2.251456280 Hartree
208	RY*(1)C17 s(0.85%)p99.99(95.07%)d4.81(4.08%)	0.006264847	1.469689305 Hartree
209	RY*(2)C17 s(0.14%)p99.99(99.50%)d2.61(0.36%)	0.003654262	0.890135172 Hartree
210	RY*(3)C17 s(0.00%)p1.00(6.22%)d15.08(93.78%)	0.000877613	2.161879611 Hartree
211	RY*(4)C17 s(0.16%)p99.99(88.35%)d72.64(11.49%)	0.000629142	0.984211028 Hartree
212	RY*(5)C17 s(94.58%)p0.01(0.51%)d0.05(4.91%)	0.000244558	1.403480212 Hartree
213	RY*(6)C17 s(0.56%)p0.88(0.49%)d99.99(98.95%)	0.000117410	2.702128092 Hartree
214	RY*(7)C17 s(2.63%)p0.85(2.23%)d36.17(95.14%)	0.000007102	2.663584009 Hartree
215	RY*(8)C17 s(99.91%)p0.00(0.08%)d0.00(0.01%)	0.000011872	4.435317557 Hartree
216	RY*(9)C17 s(1.12%)p4.16(4.66%)d84.15(94.22%)	0.000005472	2.250955284 Hartree
217	RY*(10)C17 s(0.11%)p29.36(3.19%)d99.99(96.70%)	0.000008031	2.293424355 Hartree
218	RY*(1)C18 s(0.93%)p99.99(94.78%)d4.59(4.28%)	0.005984364	1.472138585 Hartree
219	RY*(2)C18 s(0.00%)p1.00(99.66%)d0.00(0.34%)	0.003426875	0.885618060 Hartree
220	RY*(3)C18 s(0.00%)p1.00(3.94%)d24.39(96.06%)	0.000816315	2.188949559 Hartree
221	RY*(4)C18 s(0.01%)p99.99(91.20%)d99.99(8.78%)	0.000650892	0.948666661 Hartree
222	RY*(5)C18 s(93.61%)p0.00(0.26%)d0.07(6.13%)	0.000185641	1.465336333 Hartree
223	RY*(6)C18 s(0.02%)p23.30(0.45%)d99.99(99.53%)	0.000116959	2.710937810 Hartree
224	RY*(7)C18 s(0.10%)p14.12(1.35%)d99.99(98.56%)	0.000015275	2.490059530 Hartree
225	RY*(8)C18 s(4.00%)p1.01(4.05%)d23.01(91.96%)	0.000003425	2.485120547 Hartree
226	RY*(9)C18 s(1.49%)p3.04(4.52%)d63.15(93.99%)	0.000001393	2.218132032 Hartree
227	RY*(10)C18 s(99.90%)p0.00(0.10%)d0.00(0.00%)	0.000009932	4.374963590 Hartree
228	RY*(1)C19 s(0.99%)p96.38(94.94%)d4.14(4.08%)	0.006286904	1.472557682 Hartree
229	RY*(2)C19 s(0.19%)p99.99(99.48%)d1.79(0.33%)	0.003668288	0.892863594 Hartree
230	RY*(3)C19 s(0.01%)p1.00(1.69%)d58.31(98.31%)	0.000865946	2.223695450 Hartree
231	RY*(4)C19 s(0.14%)p99.99(92.49%)d54.11(7.37%)	0.000572531	0.927859030 Hartree
232	RY*(5)C19 s(94.56%)p0.01(0.64%)d0.05(4.80%)	0.000258581	1.398244646 Hartree
233	RY*(6)C19 s(0.90%)p0.54(0.48%)d99.99(98.61%)	0.000115021	2.701333702 Hartree
234	RY*(7)C19 s(0.09%)p18.37(1.72%)d99.99(98.18%)	0.000011820	2.434434686 Hartree
235	RY*(8)C19 s(99.86%)p0.00(0.09%)d0.00(0.05%)	0.000011172	4.437359282 Hartree
236	RY*(9)C19 s(2.18%)p1.52(3.31%)d43.39(94.51%)	0.000005888	2.549320809 Hartree
237	RY*(10)C19 s(1.14%)p4.78(5.47%)d81.60(93.39%)	0.000002847	2.229399067 Hartree
238	RY*(1)C20 s(0.15%)p99.99(96.42%)d22.57(3.43%)	0.006174034	1.472479273 Hartree
239	RY*(2)C20 s(0.50%)p99.99(98.75%)d1.51(0.75%)	0.003747571	0.967067009 Hartree
240	RY*(3)C20 s(0.00%)p1.00(39.38%)d1.54(60.62%)	0.000883592	1.702420477 Hartree
241	RY*(4)C20 s(0.02%)p99.99(56.77%)d99.99(43.21%)	0.000612376	1.458775666 Hartree
242	RY*(5)C20 s(96.80%)p0.01(0.56%)d0.03(2.65%)	0.000245216	1.384183814 Hartree
243	RY*(6)C20 s(0.28%)p3.35(0.95%)d99.99(98.77%)	0.000101565	2.728395229 Hartree
244	RY*(7)C20 s(11.10%)p0.30(3.36%)d7.71(85.54%)	0.000032586	2.670916563 Hartree
245	RY*(8)C20 s(90.29%)p0.00(0.20%)d0.11(9.51%)	0.000012687	4.365570678 Hartree
246	RY*(9)C20 s(0.37%)p8.54(3.13%)d99.99(96.50%)	0.000007411	2.213365804 Hartree
247	RY*(10)C20 s(0.54%)p1.47(0.79%)d99.99(98.67%)	0.000014817	2.576799614 Hartree
248	RY*(1)H21 s(100.00%)	0.001103844	0.766639762 Hartree
249	RY*(1)H22 s(100.00%)	0.000474094	0.712633955 Hartree
250	RY*(1)H23 s(100.00%)	0.000461911	0.710870784 Hartree
251	RY*(1)H24 s(100.00%)	0.000483477	0.709945759 Hartree
252	RY*(1)H25 s(100.00%)	0.000998299	0.774550011 Hartree
253	RY*(1)O26 s(2.59%)p36.98(95.84%)d0.61(1.57%)	0.002157044	1.388118416 Hartree
254	RY*(2)O26 s(24.00%)p2.85(68.33%)d0.32(7.67%)	0.001591507	1.552530434 Hartree
255	RY*(3)O26 s(43.11%)p1.22(52.70%)d0.10(4.19%)	0.000430950	1.954393298 Hartree
256	RY*(4)O26 s(19.22%)p3.60(69.28%)d0.60(11.49%)	0.000065995	1.612775474 Hartree
257	RY*(5)O26 s(98.40%)p0.01(1.08%)d0.01(0.52%)	0.000009556	3.982517931 Hartree
258	RY*(6)O26 s(2.95%)p0.24(0.72%)d32.66(96.33%)	0.000016642	2.186963557 Hartree
259	RY*(7)O26 s(7.40%)p0.83(6.18%)d11.67(86.41%)	0.000014726	2.571860158 Hartree
260	RY*(8)O26 s(0.39%)p5.66(2.21%)d99.99(97.39%)	0.000017704	2.487649897 Hartree
261	RY*(9)O26 s(0.06%)p13.99(0.81%)d99.99(99.13%)	0.000013532	2.347643022 Hartree
262	RY*(10)O26 s(1.90%)p1.71(3.25%)d49.98(94.85%)	0.000013723	2.407350328 Hartree
263	RY*(1)H27 s(100.00%)	0.001081986	0.784240241 Hartree
264	RY*(1)H28 s(100.00%)	0.001794091	0.795931831 Hartree

Natural Bond Orbitals

Display Range		- / 264
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	552, 553	1.974531895	-0.839134106 Hartree
2	BD(1)C1-C15	554, 555	1.972970550	-0.833792607 Hartree
3	BD(1)C1-O26	556, 557	1.993927536	-1.078749240 Hartree
4	BD(1)C1-H28	558, 559	1.974358323	-0.694727425 Hartree
5	BD(1)C2-C3	560, 561	1.980643612	-0.872758811 Hartree
6	BD(1)C2-O14	562, 563	1.995231763	-1.346178858 Hartree
7	BD(2)C2-O14	564, 565	1.981268414	-0.509204791 Hartree
8	BD(1)C3-C4	566, 567	1.975132501	-0.902844645 Hartree
9	BD(1)C3-C8	568, 569	1.976385489	-0.910968871 Hartree
10	BD(2)C3-C8	570, 571	1.645471376	-0.298732814 Hartree
11	BD(1)C4-C5	572, 573	1.981316448	-0.916077281 Hartree
12	BD(2)C4-C5	574, 575	1.651873558	-0.298541368 Hartree
13	BD(1)C4-H13	576, 577	1.982637093	-0.694509080 Hartree
14	BD(1)C5-C6	578, 579	1.982039917	-0.913151677 Hartree
15	BD(1)C5-H12	580, 581	1.984491036	-0.697903678 Hartree
16	BD(1)C6-C7	582, 583	1.982101457	-0.914975187 Hartree
17	BD(2)C6-C7	584, 585	1.653654701	-0.301129098 Hartree
18	BD(1)C6-H11	586, 587	1.984804337	-0.704732961 Hartree
19	BD(1)C7-C8	588, 589	1.980878582	-0.914574731 Hartree
20	BD(1)C7-H10	590, 591	1.984467946	-0.698325907 Hartree
21	BD(1)C8-H9	592, 593	1.982190857	-0.704073042 Hartree
22	BD(1)C15-C16	594, 595	1.975782145	-0.918366945 Hartree
23	BD(2)C15-C16	596, 597	1.676405850	-0.311957637 Hartree
24	BD(1)C15-C20	598, 599	1.974884556	-0.912583494 Hartree
25	BD(1)C16-C17	600, 601	1.980243868	-0.915298809 Hartree
26	BD(1)C16-H25	602, 603	1.982974869	-0.705683791 Hartree
27	BD(1)C17-C18	604, 605	1.981793807	-0.916100785 Hartree
28	BD(2)C17-C18	606, 607	1.667541567	-0.305116664 Hartree
29	BD(1)C17-H24	608, 609	1.984520136	-0.703005795 Hartree
30	BD(1)C18-C19	610, 611	1.981943274	-0.913469297 Hartree
31	BD(1)C18-H23	612, 613	1.984661869	-0.702578903 Hartree
32	BD(1)C19-C20	614, 615	1.980563381	-0.914972337 Hartree
33	BD(2)C19-C20	616, 617	1.663715772	-0.303397492 Hartree
34	BD(1)C19-H22	618, 619	1.984498880	-0.700878597 Hartree
35	BD(1)C20-H21	620, 621	1.982669243	-0.697147226 Hartree
36	BD(1)O26-H27	622, 623	1.989441307	-0.936282064 Hartree
37	CR(1)C1	624	1.998973969	-11.169680673 Hartree
38	CR(1)C2	625	1.999235524	-11.198310279 Hartree
39	CR(1)C3	626	1.998918508	-11.079081223 Hartree
40	CR(1)C4	627	1.999076367	-11.080266973 Hartree
41	CR(1)C5	628	1.999089538	-11.078473567 Hartree
42	CR(1)C6	629	1.999086132	-11.088031927 Hartree
43	CR(1)C7	630	1.999094649	-11.079308482 Hartree
44	CR(1)C8	631	1.999074797	-11.082793711 Hartree
45	CR(1)O14	632	1.999785958	-20.279990954 Hartree
46	CR(1)C15	633	1.998977857	-11.087918674 Hartree
47	CR(1)C16	634	1.999023757	-11.080355075 Hartree
48	CR(1)C17	635	1.999087633	-11.084594550 Hartree
49	CR(1)C18	636	1.999082943	-11.083035564 Hartree
50	CR(1)C19	637	1.999095310	-11.083523547 Hartree
51	CR(1)C20	638	1.999030069	-11.077375476 Hartree
52	CR(1)O26	639	1.999828499	-20.388233426 Hartree
53	LP(1)O14	640	1.978871079	-0.933635479 Hartree
54	LP(2)O14	641	1.923921182	-0.441393471 Hartree
55	LP(1)O26	642	1.985473579	-0.861909154 Hartree
56	LP(2)O26	643	1.969827167	-0.506595925 Hartree
57	RY*(1)C1	644	0.008610095	1.287184947 Hartree
58	RY*(2)C1	645	0.002656425	1.298531566 Hartree
59	RY*(3)C1	646	0.001861773	2.191197131 Hartree
60	RY*(4)C1	647	0.000921763	1.850267568 Hartree
61	RY*(5)C1	648	0.000730192	2.074636244 Hartree
62	RY*(6)C1	649	0.000534429	1.701346537 Hartree
63	RY*(7)C1	650	0.000404006	2.093127119 Hartree
64	RY*(8)C1	651	0.000183764	2.446600589 Hartree
65	RY*(9)C1	652	0.000035740	4.485640752 Hartree
66	RY*(10)C1	653	0.000015632	2.662452230 Hartree
67	RY*(1)C2	654	0.017801612	1.061642670 Hartree
68	RY*(2)C2	655	0.004823473	1.395183703 Hartree
69	RY*(3)C2	656	0.003845366	2.046508302 Hartree
70	RY*(4)C2	657	0.002242150	1.819989823 Hartree
71	RY*(5)C2	658	0.001225392	1.882197007 Hartree
72	RY*(6)C2	659	0.000843656	2.018927229 Hartree
73	RY*(7)C2	660	0.000227227	2.894349364 Hartree
74	RY*(8)C2	661	0.000130247	2.304834889 Hartree
75	RY*(9)C2	662	0.000060678	3.944669116 Hartree
76	RY*(10)C2	663	0.000024437	2.742260010 Hartree
77	RY*(1)C3	664	0.007198421	1.577329554 Hartree
78	RY*(2)C3	665	0.006427677	1.389715622 Hartree
79	RY*(3)C3	666	0.001175918	1.013239703 Hartree
80	RY*(4)C3	667	0.000857642	2.213748347 Hartree
81	RY*(5)C3	668	0.000514740	1.444327902 Hartree
82	RY*(6)C3	669	0.000158355	2.268803925 Hartree
83	RY*(7)C3	670	0.000134596	2.636488501 Hartree
84	RY*(8)C3	671	0.000073150	2.773238623 Hartree
85	RY*(9)C3	672	0.000030948	4.339748626 Hartree
86	RY*(10)C3	673	0.000017214	2.818094437 Hartree
87	RY*(1)C4	674	0.006988718	1.452600334 Hartree
88	RY*(2)C4	675	0.004365884	1.003518905 Hartree
89	RY*(3)C4	676	0.000994697	1.876549069 Hartree
90	RY*(4)C4	677	0.000546533	1.267697545 Hartree
91	RY*(5)C4	678	0.000272892	1.416834144 Hartree
92	RY*(6)C4	679	0.000102730	2.724618666 Hartree
93	RY*(7)C4	680	0.000031422	2.515908294 Hartree
94	RY*(8)C4	681	0.000015595	4.426900869 Hartree
95	RY*(9)C4	682	0.000003747	2.315656571 Hartree
96	RY*(10)C4	683	0.000009942	2.549589220 Hartree
97	RY*(1)C5	684	0.006085278	1.478904579 Hartree
98	RY*(2)C5	685	0.003557693	0.897092990 Hartree
99	RY*(3)C5	686	0.000719918	2.215102383 Hartree
100	RY*(4)C5	687	0.000570351	0.939341172 Hartree
101	RY*(5)C5	688	0.000252814	1.407457639 Hartree
102	RY*(6)C5	689	0.000120918	2.713491080 Hartree
103	RY*(7)C5	690	0.000008658	2.296192518 Hartree
104	RY*(8)C5	691	0.000013442	4.443783029 Hartree
105	RY*(9)C5	692	0.000004762	2.515776485 Hartree
106	RY*(10)C5	693	0.000006719	2.398065316 Hartree
107	RY*(1)C6	694	0.006003959	1.472466477 Hartree
108	RY*(2)C6	695	0.003463584	0.885011579 Hartree
109	RY*(3)C6	696	0.000921351	2.225528916 Hartree
110	RY*(4)C6	697	0.000572049	0.909555725 Hartree
111	RY*(5)C6	698	0.000183410	1.472344829 Hartree
112	RY*(6)C6	699	0.000119327	2.707733557 Hartree
113	RY*(7)C6	700	0.000013477	2.596499504 Hartree
114	RY*(8)C6	701	0.000009655	4.364590102 Hartree
115	RY*(9)C6	702	0.000006725	2.511036761 Hartree
116	RY*(10)C6	703	0.000000388	2.076598092 Hartree
117	RY*(1)C7	704	0.006340003	1.478913601 Hartree
118	RY*(2)C7	705	0.003582595	0.899643318 Hartree
119	RY*(3)C7	706	0.000743878	2.123957621 Hartree
120	RY*(4)C7	707	0.000614840	1.028586655 Hartree
121	RY*(5)C7	708	0.000272971	1.387515925 Hartree
122	RY*(6)C7	709	0.000114453	2.706004615 Hartree
123	RY*(7)C7	710	0.000011481	4.449209169 Hartree
124	RY*(8)C7	711	0.000002586	2.103487985 Hartree
125	RY*(9)C7	712	0.000007195	2.610616548 Hartree
126	RY*(10)C7	713	0.000012370	2.522494219 Hartree
127	RY*(1)C8	714	0.005842758	1.509402564 Hartree
128	RY*(2)C8	715	0.003637043	1.007356498 Hartree
129	RY*(3)C8	716	0.001095370	1.790158114 Hartree
130	RY*(4)C8	717	0.000667552	1.362761110 Hartree
131	RY*(5)C8	718	0.000257860	1.465005338 Hartree
132	RY*(6)C8	719	0.000116375	2.752883151 Hartree
133	RY*(7)C8	720	0.000040376	2.549066872 Hartree
134	RY*(8)C8	721	0.000012893	4.388460055 Hartree
135	RY*(9)C8	722	0.000012346	2.378458246 Hartree
136	RY*(10)C8	723	0.000018368	2.456630499 Hartree
137	RY*(1)H9	724	0.001423097	0.903523173 Hartree
138	RY*(1)H10	725	0.000477133	0.714670931 Hartree
139	RY*(1)H11	726	0.000464342	0.709384299 Hartree
140	RY*(1)H12	727	0.000488860	0.715883201 Hartree
141	RY*(1)H13	728	0.001057087	0.744128414 Hartree
142	RY*(1)O14	729	0.003782016	1.598624623 Hartree
143	RY*(2)O14	730	0.000367577	2.268253944 Hartree
144	RY*(3)O14	731	0.000332074	1.837488729 Hartree
145	RY*(4)O14	732	0.000096879	1.497236395 Hartree
146	RY*(5)O14	733	0.000062686	2.286112534 Hartree
147	RY*(6)O14	734	0.000020708	2.974993567 Hartree
148	RY*(7)O14	735	0.000005157	2.167128485 Hartree
149	RY*(8)O14	736	0.000013221	2.799472277 Hartree
150	RY*(9)O14	737	0.000014003	2.493863973 Hartree
151	RY*(10)O14	738	0.000004751	2.409390121 Hartree
152	RY*(1)C15	739	0.006884834	1.529366858 Hartree
153	RY*(2)C15	740	0.004584080	1.306527524 Hartree
154	RY*(3)C15	741	0.002759951	1.051755678 Hartree
155	RY*(4)C15	742	0.000961553	2.236989496 Hartree
156	RY*(5)C15	743	0.000579442	1.359804201 Hartree
157	RY*(6)C15	744	0.000183729	2.792310702 Hartree
158	RY*(7)C15	745	0.000148425	2.183251949 Hartree
159	RY*(8)C15	746	0.000068507	2.631425886 Hartree
160	RY*(9)C15	747	0.000021474	2.642738045 Hartree
161	RY*(10)C15	748	0.000029083	4.646693426 Hartree
162	RY*(1)C16	749	0.006475286	1.472859174 Hartree
163	RY*(2)C16	750	0.003791703	0.963000313 Hartree
164	RY*(3)C16	751	0.000979696	1.466236295 Hartree
165	RY*(4)C16	752	0.000727591	1.698064457 Hartree
166	RY*(5)C16	753	0.000262729	1.419163519 Hartree
167	RY*(6)C16	754	0.000102152	2.744606940 Hartree
168	RY*(7)C16	755	0.000020071	2.466568135 Hartree
169	RY*(8)C16	756	0.000016684	4.488828342 Hartree
170	RY*(9)C16	757	0.000016828	2.591635018 Hartree
171	RY*(10)C16	758	0.000011076	2.251456280 Hartree
172	RY*(1)C17	759	0.006264847	1.469689305 Hartree
173	RY*(2)C17	760	0.003654262	0.890135172 Hartree
174	RY*(3)C17	761	0.000877613	2.161879611 Hartree
175	RY*(4)C17	762	0.000629142	0.984211028 Hartree
176	RY*(5)C17	763	0.000244558	1.403480212 Hartree
177	RY*(6)C17	764	0.000117410	2.702128092 Hartree
178	RY*(7)C17	765	0.000007102	2.663584009 Hartree
179	RY*(8)C17	766	0.000011872	4.435317557 Hartree
180	RY*(9)C17	767	0.000005472	2.250955284 Hartree
181	RY*(10)C17	768	0.000008031	2.293424355 Hartree
182	RY*(1)C18	769	0.005984364	1.472138585 Hartree
183	RY*(2)C18	770	0.003426875	0.885618060 Hartree
184	RY*(3)C18	771	0.000816315	2.188949559 Hartree
185	RY*(4)C18	772	0.000650892	0.948666661 Hartree
186	RY*(5)C18	773	0.000185641	1.465336333 Hartree
187	RY*(6)C18	774	0.000116959	2.710937810 Hartree
188	RY*(7)C18	775	0.000015275	2.490059530 Hartree
189	RY*(8)C18	776	0.000003425	2.485120547 Hartree
190	RY*(9)C18	777	0.000001393	2.218132032 Hartree
191	RY*(10)C18	778	0.000009932	4.374963590 Hartree
192	RY*(1)C19	779	0.006286904	1.472557682 Hartree
193	RY*(2)C19	780	0.003668288	0.892863594 Hartree
194	RY*(3)C19	781	0.000865946	2.223695450 Hartree
195	RY*(4)C19	782	0.000572531	0.927859030 Hartree
196	RY*(5)C19	783	0.000258581	1.398244646 Hartree
197	RY*(6)C19	784	0.000115021	2.701333702 Hartree
198	RY*(7)C19	785	0.000011820	2.434434686 Hartree
199	RY*(8)C19	786	0.000011172	4.437359282 Hartree
200	RY*(9)C19	787	0.000005888	2.549320809 Hartree
201	RY*(10)C19	788	0.000002847	2.229399067 Hartree
202	RY*(1)C20	789	0.006174034	1.472479273 Hartree
203	RY*(2)C20	790	0.003747571	0.967067009 Hartree
204	RY*(3)C20	791	0.000883592	1.702420477 Hartree
205	RY*(4)C20	792	0.000612376	1.458775666 Hartree
206	RY*(5)C20	793	0.000245216	1.384183814 Hartree
207	RY*(6)C20	794	0.000101565	2.728395229 Hartree
208	RY*(7)C20	795	0.000032586	2.670916563 Hartree
209	RY*(8)C20	796	0.000012687	4.365570678 Hartree
210	RY*(9)C20	797	0.000007411	2.213365804 Hartree
211	RY*(10)C20	798	0.000014817	2.576799614 Hartree
212	RY*(1)H21	799	0.001103844	0.766639762 Hartree
213	RY*(1)H22	800	0.000474094	0.712633955 Hartree
214	RY*(1)H23	801	0.000461911	0.710870784 Hartree
215	RY*(1)H24	802	0.000483477	0.709945759 Hartree
216	RY*(1)H25	803	0.000998299	0.774550011 Hartree
217	RY*(1)O26	804	0.002157044	1.388118416 Hartree
218	RY*(2)O26	805	0.001591507	1.552530434 Hartree
219	RY*(3)O26	806	0.000430950	1.954393298 Hartree
220	RY*(4)O26	807	0.000065995	1.612775474 Hartree
221	RY*(5)O26	808	0.000009556	3.982517931 Hartree
222	RY*(6)O26	809	0.000016642	2.186963557 Hartree
223	RY*(7)O26	810	0.000014726	2.571860158 Hartree
224	RY*(8)O26	811	0.000017704	2.487649897 Hartree
225	RY*(9)O26	812	0.000013532	2.347643022 Hartree
226	RY*(10)O26	813	0.000013723	2.407350328 Hartree
227	RY*(1)H27	814	0.001081986	0.784240241 Hartree
228	RY*(1)H28	815	0.001794091	0.795931831 Hartree
229	BD*(1)C1-C2		0.053449456	0.627690100 Hartree
230	BD*(1)C1-C15		0.032418270	0.662421580 Hartree
231	BD*(1)C1-O26		0.012396483	0.547374787 Hartree
232	BD*(1)C1-H28		0.021032678	0.707455185 Hartree
233	BD*(1)C2-C3		0.049174212	0.723530157 Hartree
234	BD*(1)C2-O14		0.006859706	0.864000183 Hartree
235	BD*(2)C2-O14		0.093690897	0.223778959 Hartree
236	BD*(1)C3-C4		0.019370411	0.853579927 Hartree
237	BD*(1)C3-C8		0.020313289	0.858944351 Hartree
238	BD*(2)C3-C8		0.361801435	0.183721351 Hartree
239	BD*(1)C4-C5		0.012904770	0.875087535 Hartree
240	BD*(2)C4-C5		0.291716451	0.194983620 Hartree
241	BD*(1)C4-H13		0.010602203	0.769283205 Hartree
242	BD*(1)C5-C6		0.014287722	0.858354347 Hartree
243	BD*(1)C5-H12		0.010084506	0.755803459 Hartree
244	BD*(1)C6-C7		0.014048187	0.860429241 Hartree
245	BD*(2)C6-C7		0.321972508	0.184626228 Hartree
246	BD*(1)C6-H11		0.009608188	0.752512275 Hartree
247	BD*(1)C7-C8		0.013615530	0.868061968 Hartree
248	BD*(1)C7-H10		0.009875418	0.754036380 Hartree
249	BD*(1)C8-H9		0.011278611	0.778292596 Hartree
250	BD*(1)C15-C16		0.020909557	0.858724574 Hartree
251	BD*(2)C15-C16		0.350172673	0.179178589 Hartree
252	BD*(1)C15-C20		0.019773614	0.855448479 Hartree
253	BD*(1)C16-C17		0.013531907	0.860990220 Hartree
254	BD*(1)C16-H25		0.011595131	0.746262887 Hartree
255	BD*(1)C17-C18		0.014074869	0.861251195 Hartree
256	BD*(2)C17-C18		0.321631968	0.183628116 Hartree
257	BD*(1)C17-H24		0.009691080	0.750147795 Hartree
258	BD*(1)C18-C19		0.014055310	0.858435856 Hartree
259	BD*(1)C18-H23		0.009747298	0.753146760 Hartree
260	BD*(1)C19-C20		0.013450013	0.867558717 Hartree
261	BD*(2)C19-C20		0.310935901	0.187550082 Hartree
262	BD*(1)C19-H22		0.009644165	0.754268330 Hartree
263	BD*(1)C20-H21		0.010880353	0.761733260 Hartree
264	BD*(1)O26-H27		0.005070316	0.700270327 Hartree

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There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5

WebMO Job Summary

265156: R-Benzoin (Conformer 3), Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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