WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₁₃H₁₄O₂
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-654.196342255 Hartree
Dipole Moment	5.1627 Debye
Server	batch (114167)
CPU time	901.8 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	1.0928221	0.03645262150
b	0.2505233	0.00835655779
c	0.2098072	0.00699841488

Partial Charges

Atom	Symbol	Charge
1	C	-0.218773
2	O	-0.499715
3	C	0.388505
4	C	-0.179380
5	C	-0.154179
6	C	0.089413
7	C	-0.185468
8	C	-0.201881
9	H	0.135385
10	H	0.145782
11	C	0.252160
12	C	0.105527
13	C	-0.015629
14	C	-0.219900
15	C	-0.437786
16	H	0.158480
17	H	0.150195
18	H	0.152863
19	C	-0.438473
20	H	0.166062
21	H	0.156279
22	H	0.149843
23	H	0.170259
24	O	-0.469818
25	H	0.165493
26	H	0.145582
27	H	0.175202
28	H	0.157034
29	H	0.156937

Molecular Orbitals

Display Range		- / 253
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.19041 Hartree
2	-	2	-19.12710 Hartree
3	-	2	-10.28069 Hartree
4	-	2	-10.26077 Hartree
5	-	2	-10.25017 Hartree
6	-	2	-10.22453 Hartree
7	-	2	-10.20192 Hartree
8	-	2	-10.19822 Hartree
9	-	2	-10.19650 Hartree
10	-	2	-10.19511 Hartree
11	-	2	-10.19271 Hartree
12	-	2	-10.19113 Hartree
13	-	2	-10.19008 Hartree
14	-	2	-10.18895 Hartree
15	-	2	-10.18385 Hartree
16	-	2	-1.07647 Hartree
17	-	2	-1.02578 Hartree
18	-	2	-0.85910 Hartree
19	-	2	-0.82375 Hartree
20	-	2	-0.77623 Hartree
21	-	2	-0.75394 Hartree
22	-	2	-0.74590 Hartree
23	-	2	-0.71115 Hartree
24	-	2	-0.69610 Hartree
25	-	2	-0.65022 Hartree
26	-	2	-0.62087 Hartree
27	-	2	-0.61266 Hartree
28	-	2	-0.57890 Hartree
29	-	2	-0.54365 Hartree
30	-	2	-0.51129 Hartree
31	-	2	-0.49276 Hartree
32	-	2	-0.48458 Hartree
33	-	2	-0.47837 Hartree
34	-	2	-0.45699 Hartree
35	-	2	-0.45288 Hartree
36	-	2	-0.43711 Hartree
37	-	2	-0.42816 Hartree
38	-	2	-0.42350 Hartree
39	-	2	-0.41466 Hartree
40	-	2	-0.40484 Hartree
41	-	2	-0.39684 Hartree
42	-	2	-0.39104 Hartree
43	-	2	-0.37945 Hartree
44	-	2	-0.37705 Hartree
45	-	2	-0.36398 Hartree
46	-	2	-0.36088 Hartree
47	-	2	-0.35925 Hartree
48	-	2	-0.33319 Hartree
49	-	2	-0.32189 Hartree
50	-	2	-0.27179 Hartree
51	-	2	-0.26932 Hartree
52	-	2	-0.25784 Hartree
53	-	2	-0.24635 Hartree
54	-	2	-0.22810 Hartree
55	-	0	-0.05869 Hartree
56	-	0	-0.00662 Hartree
57	-	0	0.02358 Hartree
58	-	0	0.04494 Hartree
59	-	0	0.08353 Hartree
60	-	0	0.09170 Hartree
61	-	0	0.10338 Hartree
62	-	0	0.11511 Hartree
63	-	0	0.12857 Hartree
64	-	0	0.13370 Hartree
65	-	0	0.14395 Hartree
66	-	0	0.14486 Hartree
67	-	0	0.14905 Hartree
68	-	0	0.15694 Hartree
69	-	0	0.15914 Hartree
70	-	0	0.16385 Hartree
71	-	0	0.18060 Hartree
72	-	0	0.18309 Hartree
73	-	0	0.18413 Hartree
74	-	0	0.19393 Hartree
75	-	0	0.20680 Hartree
76	-	0	0.21060 Hartree
77	-	0	0.23206 Hartree
78	-	0	0.24575 Hartree
79	-	0	0.25910 Hartree
80	-	0	0.26481 Hartree
81	-	0	0.28170 Hartree
82	-	0	0.30193 Hartree
83	-	0	0.32863 Hartree
84	-	0	0.36416 Hartree
85	-	0	0.37677 Hartree
86	-	0	0.40861 Hartree
87	-	0	0.46098 Hartree
88	-	0	0.47633 Hartree
89	-	0	0.48806 Hartree
90	-	0	0.49374 Hartree
91	-	0	0.49997 Hartree
92	-	0	0.51850 Hartree
93	-	0	0.52098 Hartree
94	-	0	0.52875 Hartree
95	-	0	0.53798 Hartree
96	-	0	0.54615 Hartree
97	-	0	0.55802 Hartree
98	-	0	0.55973 Hartree
99	-	0	0.57659 Hartree
100	-	0	0.58249 Hartree
101	-	0	0.59109 Hartree
102	-	0	0.59650 Hartree
103	-	0	0.60648 Hartree
104	-	0	0.61295 Hartree
105	-	0	0.61801 Hartree
106	-	0	0.63174 Hartree
107	-	0	0.63390 Hartree
108	-	0	0.66181 Hartree
109	-	0	0.67055 Hartree
110	-	0	0.67955 Hartree
111	-	0	0.69264 Hartree
112	-	0	0.71094 Hartree
113	-	0	0.73442 Hartree
114	-	0	0.74414 Hartree
115	-	0	0.75512 Hartree
116	-	0	0.76921 Hartree
117	-	0	0.78485 Hartree
118	-	0	0.79262 Hartree
119	-	0	0.82306 Hartree
120	-	0	0.82673 Hartree
121	-	0	0.83803 Hartree
122	-	0	0.83984 Hartree
123	-	0	0.84971 Hartree
124	-	0	0.85346 Hartree
125	-	0	0.85923 Hartree
126	-	0	0.86512 Hartree
127	-	0	0.87702 Hartree
128	-	0	0.87839 Hartree
129	-	0	0.88630 Hartree
130	-	0	0.90180 Hartree
131	-	0	0.90968 Hartree
132	-	0	0.92354 Hartree
133	-	0	0.93172 Hartree
134	-	0	0.93671 Hartree
135	-	0	0.95156 Hartree
136	-	0	0.95605 Hartree
137	-	0	0.97065 Hartree
138	-	0	0.98635 Hartree
139	-	0	0.99073 Hartree
140	-	0	0.99985 Hartree
141	-	0	1.02909 Hartree
142	-	0	1.03058 Hartree
143	-	0	1.06135 Hartree
144	-	0	1.06580 Hartree
145	-	0	1.07562 Hartree
146	-	0	1.12151 Hartree
147	-	0	1.14190 Hartree
148	-	0	1.16067 Hartree
149	-	0	1.18539 Hartree
150	-	0	1.22198 Hartree
151	-	0	1.24225 Hartree
152	-	0	1.26442 Hartree
153	-	0	1.28302 Hartree
154	-	0	1.31992 Hartree
155	-	0	1.32778 Hartree
156	-	0	1.35385 Hartree
157	-	0	1.35626 Hartree
158	-	0	1.36714 Hartree
159	-	0	1.38236 Hartree
160	-	0	1.39551 Hartree
161	-	0	1.43762 Hartree
162	-	0	1.44289 Hartree
163	-	0	1.44813 Hartree
164	-	0	1.45380 Hartree
165	-	0	1.49621 Hartree
166	-	0	1.50398 Hartree
167	-	0	1.51601 Hartree
168	-	0	1.54521 Hartree
169	-	0	1.56151 Hartree
170	-	0	1.61130 Hartree
171	-	0	1.62984 Hartree
172	-	0	1.67426 Hartree
173	-	0	1.68066 Hartree
174	-	0	1.73510 Hartree
175	-	0	1.75534 Hartree
176	-	0	1.76319 Hartree
177	-	0	1.77352 Hartree
178	-	0	1.78845 Hartree
179	-	0	1.81071 Hartree
180	-	0	1.82010 Hartree
181	-	0	1.83326 Hartree
182	-	0	1.86784 Hartree
183	-	0	1.88559 Hartree
184	-	0	1.89786 Hartree
185	-	0	1.92456 Hartree
186	-	0	1.92621 Hartree
187	-	0	1.93832 Hartree
188	-	0	1.96577 Hartree
189	-	0	1.97360 Hartree
190	-	0	1.98552 Hartree
191	-	0	1.99234 Hartree
192	-	0	1.99624 Hartree
193	-	0	2.02306 Hartree
194	-	0	2.03786 Hartree
195	-	0	2.05515 Hartree
196	-	0	2.07148 Hartree
197	-	0	2.07934 Hartree
198	-	0	2.08650 Hartree
199	-	0	2.10978 Hartree
200	-	0	2.11418 Hartree
201	-	0	2.14295 Hartree
202	-	0	2.15041 Hartree
203	-	0	2.18431 Hartree
204	-	0	2.23026 Hartree
205	-	0	2.24119 Hartree
206	-	0	2.24148 Hartree
207	-	0	2.24590 Hartree
208	-	0	2.28126 Hartree
209	-	0	2.29441 Hartree
210	-	0	2.30746 Hartree
211	-	0	2.31815 Hartree
212	-	0	2.33766 Hartree
213	-	0	2.35426 Hartree
214	-	0	2.37469 Hartree
215	-	0	2.42976 Hartree
216	-	0	2.47271 Hartree
217	-	0	2.50162 Hartree
218	-	0	2.52702 Hartree
219	-	0	2.54264 Hartree
220	-	0	2.55334 Hartree
221	-	0	2.60122 Hartree
222	-	0	2.61858 Hartree
223	-	0	2.64769 Hartree
224	-	0	2.66593 Hartree
225	-	0	2.67921 Hartree
226	-	0	2.73811 Hartree
227	-	0	2.76442 Hartree
228	-	0	2.79170 Hartree
229	-	0	2.84402 Hartree
230	-	0	2.86824 Hartree
231	-	0	2.92808 Hartree
232	-	0	2.97032 Hartree
233	-	0	2.98143 Hartree
234	-	0	3.06929 Hartree
235	-	0	3.11280 Hartree
236	-	0	3.22687 Hartree
237	-	0	3.42200 Hartree
238	-	0	3.54724 Hartree
239	-	0	3.98006 Hartree
240	-	0	4.03913 Hartree
241	-	0	4.10577 Hartree
242	-	0	4.11914 Hartree
243	-	0	4.15283 Hartree
244	-	0	4.20933 Hartree
245	-	0	4.27043 Hartree
246	-	0	4.29671 Hartree
247	-	0	4.31642 Hartree
248	-	0	4.34749 Hartree
249	-	0	4.44583 Hartree
250	-	0	4.49291 Hartree
251	-	0	4.67769 Hartree
252	-	0	4.74720 Hartree
253	-	0	4.95702 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.31795
2	O	-0.51396
3	C	0.34342
4	C	-0.27671
5	C	-0.17398
6	C	-0.16983
7	C	-0.17712
8	C	-0.32933
9	H	0.24350
10	H	0.25192
11	C	0.49091
12	C	-0.11181
13	C	0.05815
14	C	-0.32152
15	C	-0.66267
16	H	0.24054
17	H	0.23431
18	H	0.23189
19	C	-0.66145
20	H	0.24500
21	H	0.23443
22	H	0.23399
23	H	0.27327
24	O	-0.52682
25	H	0.26353
26	H	0.25421
27	H	0.23220
28	H	0.20596
29	H	0.20589

Natural Atomic Orbitals

Display Range		- / 253
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999996725	-10.250154923 Hartree
2	C1 Val(2s)	1.104754817	-0.229754912 Hartree
3	C1 Ryd(3s)	0.001202655	1.148035763 Hartree
4	C1 Ryd(4s)	0.000025688	4.199930903 Hartree
5	C1 Val(2p)	1.228756166	-0.115616477 Hartree
6	C1 Ryd(3p)	0.002480753	0.761624045 Hartree
7	C1 Val(2p)	0.745850285	-0.058592864 Hartree
8	C1 Ryd(3p)	0.002697916	0.529424187 Hartree
9	C1 Val(2p)	1.225026197	-0.109891423 Hartree
10	C1 Ryd(3p)	0.000270537	0.583898167 Hartree
11	C1 Ryd(3d)	0.000956903	1.945433914 Hartree
12	C1 Ryd(3d)	0.000763904	1.901392745 Hartree
13	C1 Ryd(3d)	0.001856228	2.019786780 Hartree
14	C1 Ryd(3d)	0.002032894	2.233635233 Hartree
15	C1 Ryd(3d)	0.001274537	2.082102503 Hartree
16	O2 Cor(1s)	1.999998788	-19.190379419 Hartree
17	O2 Val(2s)	1.590084672	-0.708021871 Hartree
18	O2 Ryd(3s)	0.000761530	2.314098820 Hartree
19	O2 Ryd(4s)	0.000035429	3.567160962 Hartree
20	O2 Val(2p)	1.588687490	-0.312601571 Hartree
21	O2 Ryd(3p)	0.002009905	1.224608242 Hartree
22	O2 Val(2p)	1.496716706	-0.298530607 Hartree
23	O2 Ryd(3p)	0.001127545	1.445294298 Hartree
24	O2 Val(2p)	1.824425217	-0.313917886 Hartree
25	O2 Ryd(3p)	0.002108708	1.057373555 Hartree
26	O2 Ryd(3d)	0.001626776	2.247207426 Hartree
27	O2 Ryd(3d)	0.001629147	1.912084142 Hartree
28	O2 Ryd(3d)	0.000694583	1.905473656 Hartree
29	O2 Ryd(3d)	0.002586275	2.512938368 Hartree
30	O2 Ryd(3d)	0.001472111	2.157828151 Hartree
31	C3 Cor(1s)	1.999997125	-10.260742720 Hartree
32	C3 Val(2s)	0.838783709	-0.079857425 Hartree
33	C3 Ryd(3s)	0.001129473	1.204064296 Hartree
34	C3 Ryd(4s)	0.000135137	3.990717053 Hartree
35	C3 Val(2p)	0.802017916	0.014657300 Hartree
36	C3 Ryd(3p)	0.008037443	0.960870259 Hartree
37	C3 Val(2p)	1.043728737	-0.023867719 Hartree
38	C3 Ryd(3p)	0.003823601	0.953819288 Hartree
39	C3 Val(2p)	0.952167738	-0.117813863 Hartree
40	C3 Ryd(3p)	0.000618854	0.645910837 Hartree
41	C3 Ryd(3d)	0.001411643	2.452094817 Hartree
42	C3 Ryd(3d)	0.001725344	1.991272333 Hartree
43	C3 Ryd(3d)	0.000810547	1.918269872 Hartree
44	C3 Ryd(3d)	0.001650294	2.508425084 Hartree
45	C3 Ryd(3d)	0.000541244	2.339188632 Hartree
46	C4 Cor(1s)	1.999997731	-10.191131079 Hartree
47	C4 Val(2s)	0.964678911	-0.092548866 Hartree
48	C4 Ryd(3s)	0.000671137	1.260321509 Hartree
49	C4 Ryd(4s)	0.000074183	4.070935023 Hartree
50	C4 Val(2p)	1.170349561	-0.033275135 Hartree
51	C4 Ryd(3p)	0.005421738	1.013851441 Hartree
52	C4 Val(2p)	1.090300628	-0.021217830 Hartree
53	C4 Ryd(3p)	0.003917097	0.848702908 Hartree
54	C4 Val(2p)	1.037099184	-0.106369372 Hartree
55	C4 Ryd(3p)	0.000815474	0.625397004 Hartree
56	C4 Ryd(3d)	0.000803724	2.379635189 Hartree
57	C4 Ryd(3d)	0.000477271	1.853954424 Hartree
58	C4 Ryd(3d)	0.000403991	1.893802339 Hartree
59	C4 Ryd(3d)	0.000945423	2.381030214 Hartree
60	C4 Ryd(3d)	0.000753840	2.282727579 Hartree
61	C5 Cor(1s)	1.999997785	-10.195045133 Hartree
62	C5 Val(2s)	0.958075036	-0.080504470 Hartree
63	C5 Ryd(3s)	0.000499519	1.262817718 Hartree
64	C5 Ryd(4s)	0.000071995	4.073873615 Hartree
65	C5 Val(2p)	1.052425552	0.009252170 Hartree
66	C5 Ryd(3p)	0.004050910	0.777954748 Hartree
67	C5 Val(2p)	1.213596126	-0.046451843 Hartree
68	C5 Ryd(3p)	0.005680451	1.142550768 Hartree
69	C5 Val(2p)	0.935598396	-0.098843358 Hartree
70	C5 Ryd(3p)	0.000452205	0.628679280 Hartree
71	C5 Ryd(3d)	0.000832791	2.398306180 Hartree
72	C5 Ryd(3d)	0.000614566	1.947817728 Hartree
73	C5 Ryd(3d)	0.000362860	1.806286582 Hartree
74	C5 Ryd(3d)	0.000986116	2.397309681 Hartree
75	C5 Ryd(3d)	0.000734315	2.278915817 Hartree
76	C6 Cor(1s)	1.999998094	-10.192723839 Hartree
77	C6 Val(2s)	0.904297439	-0.061947730 Hartree
78	C6 Ryd(3s)	0.000795400	1.128228236 Hartree
79	C6 Ryd(4s)	0.000068640	4.225931855 Hartree
80	C6 Val(2p)	1.087358387	-0.023915747 Hartree
81	C6 Ryd(3p)	0.004609467	1.189239236 Hartree
82	C6 Val(2p)	1.095779876	-0.012160500 Hartree
83	C6 Ryd(3p)	0.005136960	1.151104419 Hartree
84	C6 Val(2p)	1.068173910	-0.100954124 Hartree
85	C6 Ryd(3p)	0.000719894	0.708607793 Hartree
86	C6 Ryd(3d)	0.000742422	2.489898165 Hartree
87	C6 Ryd(3d)	0.000337421	1.910750540 Hartree
88	C6 Ryd(3d)	0.000517937	1.943123408 Hartree
89	C6 Ryd(3d)	0.000805473	2.489331164 Hartree
90	C6 Ryd(3d)	0.000487901	2.330982250 Hartree
91	C7 Cor(1s)	1.999997860	-10.201875283 Hartree
92	C7 Val(2s)	0.952869652	-0.085141577 Hartree
93	C7 Ryd(3s)	0.000573892	1.293407164 Hartree
94	C7 Ryd(4s)	0.000073770	4.038543876 Hartree
95	C7 Val(2p)	1.154259802	-0.036632339 Hartree
96	C7 Ryd(3p)	0.003552388	1.081695401 Hartree
97	C7 Val(2p)	1.107414209	-0.013781004 Hartree
98	C7 Ryd(3p)	0.004006641	0.873367488 Hartree
99	C7 Val(2p)	0.950386673	-0.106069033 Hartree
100	C7 Ryd(3p)	0.000463967	0.628737791 Hartree
101	C7 Ryd(3d)	0.000999239	2.392296717 Hartree
102	C7 Ryd(3d)	0.000461395	1.844759502 Hartree
103	C7 Ryd(3d)	0.000506733	1.901447059 Hartree
104	C7 Ryd(3d)	0.000815437	2.395371873 Hartree
105	C7 Ryd(3d)	0.000735618	2.279474034 Hartree
106	C8 Cor(1s)	1.999997758	-10.196496714 Hartree
107	C8 Val(2s)	0.960131940	-0.097846196 Hartree
108	C8 Ryd(3s)	0.000525520	1.224083926 Hartree
109	C8 Ryd(4s)	0.000078851	4.096407214 Hartree
110	C8 Val(2p)	1.071785113	-0.015304903 Hartree
111	C8 Ryd(3p)	0.003344273	0.801674410 Hartree
112	C8 Val(2p)	1.203496672	-0.058061749 Hartree
113	C8 Ryd(3p)	0.004157590	1.121208657 Hartree
114	C8 Val(2p)	1.081466425	-0.116077976 Hartree
115	C8 Ryd(3p)	0.000952024	0.627946259 Hartree
116	C8 Ryd(3d)	0.000847480	2.411519214 Hartree
117	C8 Ryd(3d)	0.000455424	1.935179408 Hartree
118	C8 Ryd(3d)	0.000384606	1.796248706 Hartree
119	C8 Ryd(3d)	0.000923665	2.373291854 Hartree
120	C8 Ryd(3d)	0.000784544	2.270147326 Hartree
121	H9 Val(1s)	0.755728692	0.092221284 Hartree
122	H9 Ryd(2s)	0.000773224	0.640051785 Hartree
123	H10 Val(1s)	0.746966485	0.105895959 Hartree
124	H10 Ryd(2s)	0.001110663	0.658760779 Hartree
125	C11 Cor(1s)	1.999996602	-10.280662195 Hartree
126	C11 Val(2s)	0.830863017	-0.066121717 Hartree
127	C11 Ryd(3s)	0.004461761	1.647313621 Hartree
128	C11 Ryd(4s)	0.000190916	3.455000474 Hartree
129	C11 Val(2p)	1.019811262	-0.006190298 Hartree
130	C11 Ryd(3p)	0.003383168	0.926699222 Hartree
131	C11 Val(2p)	0.822488722	0.048226565 Hartree
132	C11 Ryd(3p)	0.016024486	0.926866936 Hartree
133	C11 Val(2p)	0.803255051	-0.107141967 Hartree
134	C11 Ryd(3p)	0.000617792	0.658449708 Hartree
135	C11 Ryd(3d)	0.003492147	2.559196320 Hartree
136	C11 Ryd(3d)	0.000578372	1.902971587 Hartree
137	C11 Ryd(3d)	0.001942711	2.104823899 Hartree
138	C11 Ryd(3d)	0.001617860	2.464371327 Hartree
139	C11 Ryd(3d)	0.000361659	2.380102209 Hartree
140	C12 Cor(1s)	1.999996756	-10.183913902 Hartree
141	C12 Val(2s)	0.913084454	-0.015489995 Hartree
142	C12 Ryd(3s)	0.003507098	1.579126035 Hartree
143	C12 Ryd(4s)	0.000128040	3.454426804 Hartree
144	C12 Val(2p)	1.117801998	0.035084699 Hartree
145	C12 Ryd(3p)	0.003310035	1.414047136 Hartree
146	C12 Val(2p)	1.033107788	-0.013829972 Hartree
147	C12 Ryd(3p)	0.002644567	1.112112882 Hartree
148	C12 Val(2p)	1.035213957	-0.075039421 Hartree
149	C12 Ryd(3p)	0.000410501	0.702748081 Hartree
150	C12 Ryd(3d)	0.000815805	2.695902387 Hartree
151	C12 Ryd(3d)	0.000410984	2.020132540 Hartree
152	C12 Ryd(3d)	0.000244260	1.866983732 Hartree
153	C12 Ryd(3d)	0.000900305	2.342277411 Hartree
154	C12 Ryd(3d)	0.000234401	2.129351424 Hartree
155	C13 Cor(1s)	1.999996857	-10.198104073 Hartree
156	C13 Val(2s)	0.887658197	-0.015699799 Hartree
157	C13 Ryd(3s)	0.003841774	1.459309543 Hartree
158	C13 Ryd(4s)	0.000077378	3.539754140 Hartree
159	C13 Val(2p)	1.089376234	0.044035241 Hartree
160	C13 Ryd(3p)	0.002426262	1.217409946 Hartree
161	C13 Val(2p)	1.036653572	-0.022903380 Hartree
162	C13 Ryd(3p)	0.003094282	1.015081971 Hartree
163	C13 Val(2p)	0.913231209	-0.071964765 Hartree
164	C13 Ryd(3p)	0.002385279	0.735840519 Hartree
165	C13 Ryd(3d)	0.000836500	2.656732438 Hartree
166	C13 Ryd(3d)	0.000804535	2.046576717 Hartree
167	C13 Ryd(3d)	0.000239938	1.877700065 Hartree
168	C13 Ryd(3d)	0.000977073	2.299379889 Hartree
169	C13 Ryd(3d)	0.000246784	2.117131115 Hartree
170	C14 Cor(1s)	1.999996560	-10.224502892 Hartree
171	C14 Val(2s)	0.987223656	-0.145618372 Hartree
172	C14 Ryd(3s)	0.001188501	1.545286465 Hartree
173	C14 Ryd(4s)	0.000036770	4.477170341 Hartree
174	C14 Val(2p)	1.100976419	-0.069310201 Hartree
175	C14 Ryd(3p)	0.001521165	0.680514129 Hartree
176	C14 Val(2p)	1.083540103	-0.071405606 Hartree
177	C14 Ryd(3p)	0.001027514	0.745991472 Hartree
178	C14 Val(2p)	1.140311707	-0.086794938 Hartree
179	C14 Ryd(3p)	0.001386702	0.790183693 Hartree
180	C14 Ryd(3d)	0.001036589	2.190388101 Hartree
181	C14 Ryd(3d)	0.000964008	2.151096659 Hartree
182	C14 Ryd(3d)	0.000864054	2.012476803 Hartree
183	C14 Ryd(3d)	0.000675475	2.134732081 Hartree
184	C14 Ryd(3d)	0.000767183	2.160324984 Hartree
185	C15 Cor(1s)	1.999997144	-10.190053794 Hartree
186	C15 Val(2s)	1.108444336	-0.194773672 Hartree
187	C15 Ryd(3s)	0.000358510	1.297620636 Hartree
188	C15 Ryd(4s)	0.000023684	4.185231221 Hartree
189	C15 Val(2p)	1.241235503	-0.090265433 Hartree
190	C15 Ryd(3p)	0.001470165	0.689213393 Hartree
191	C15 Val(2p)	1.068409498	-0.066816406 Hartree
192	C15 Ryd(3p)	0.000821715	0.560506615 Hartree
193	C15 Val(2p)	1.235717306	-0.089817947 Hartree
194	C15 Ryd(3p)	0.001987653	0.680818293 Hartree
195	C15 Ryd(3d)	0.000968172	2.040748794 Hartree
196	C15 Ryd(3d)	0.001114830	2.065143412 Hartree
197	C15 Ryd(3d)	0.000512322	1.960586687 Hartree
198	C15 Ryd(3d)	0.000627677	2.044269782 Hartree
199	C15 Ryd(3d)	0.000979109	2.068654605 Hartree
200	H16 Val(1s)	0.758683067	0.098487547 Hartree
201	H16 Ryd(2s)	0.000772662	0.649614832 Hartree
202	H17 Val(1s)	0.764766505	0.091191438 Hartree
203	H17 Ryd(2s)	0.000922988	0.655332279 Hartree
204	H18 Val(1s)	0.766900347	0.090760243 Hartree
205	H18 Ryd(2s)	0.001210172	0.666093756 Hartree
206	C19 Cor(1s)	1.999997139	-10.188925952 Hartree
207	C19 Val(2s)	1.109323443	-0.193947138 Hartree
208	C19 Ryd(3s)	0.000357930	1.297881878 Hartree
209	C19 Ryd(4s)	0.000023268	4.186621310 Hartree
210	C19 Val(2p)	1.197166732	-0.085112383 Hartree
211	C19 Ryd(3p)	0.001232717	0.664936077 Hartree
212	C19 Val(2p)	1.252654990	-0.089844396 Hartree
213	C19 Ryd(3p)	0.002023007	0.702466785 Hartree
214	C19 Val(2p)	1.093488727	-0.067514689 Hartree
215	C19 Ryd(3p)	0.000974983	0.567142806 Hartree
216	C19 Ryd(3d)	0.000978056	2.045623849 Hartree
217	C19 Ryd(3d)	0.000896564	2.096841928 Hartree
218	C19 Ryd(3d)	0.000575635	1.938488237 Hartree
219	C19 Ryd(3d)	0.000923256	2.030844182 Hartree
220	C19 Ryd(3d)	0.000830920	2.075268040 Hartree
221	H20 Val(1s)	0.754275586	0.104643752 Hartree
222	H20 Ryd(2s)	0.000721975	0.652676819 Hartree
223	H21 Val(1s)	0.764451241	0.094995781 Hartree
224	H21 Ryd(2s)	0.001115783	0.661062018 Hartree
225	H22 Val(1s)	0.765085221	0.092057379 Hartree
226	H22 Ryd(2s)	0.000924788	0.656731036 Hartree
227	H23 Val(1s)	0.724765575	0.100376934 Hartree
228	H23 Ryd(2s)	0.001964812	0.645039227 Hartree
229	O24 Cor(1s)	1.999999026	-19.126966179 Hartree
230	O24 Val(2s)	1.701294273	-0.649400128 Hartree
231	O24 Ryd(3s)	0.000390541	2.083901628 Hartree
232	O24 Ryd(4s)	0.000027205	3.703159258 Hartree
233	O24 Val(2p)	1.872773516	-0.239743335 Hartree
234	O24 Ryd(3p)	0.002056759	1.239720611 Hartree
235	O24 Val(2p)	1.572324676	-0.258516013 Hartree
236	O24 Ryd(3p)	0.000263814	1.277649165 Hartree
237	O24 Val(2p)	1.365413780	-0.225643433 Hartree
238	O24 Ryd(3p)	0.000696112	1.049988205 Hartree
239	O24 Ryd(3d)	0.003390160	2.225276192 Hartree
240	O24 Ryd(3d)	0.000061993	1.838821030 Hartree
241	O24 Ryd(3d)	0.003562566	2.019193916 Hartree
242	O24 Ryd(3d)	0.003549571	2.453522552 Hartree
243	O24 Ryd(3d)	0.001014713	2.100739129 Hartree
244	H25 Val(1s)	0.734790673	0.124894000 Hartree
245	H25 Ryd(2s)	0.001684099	0.616363333 Hartree
246	H26 Val(1s)	0.744676809	0.108714926 Hartree
247	H26 Ryd(2s)	0.001110624	0.592460047 Hartree
248	H27 Val(1s)	0.767330917	0.083049334 Hartree
249	H27 Ryd(2s)	0.000472614	0.597968807 Hartree
250	H28 Val(1s)	0.792336941	0.059719505 Hartree
251	H28 Ryd(2s)	0.001699734	0.651435220 Hartree
252	H29 Val(1s)	0.792408901	0.059652052 Hartree
253	H29 Ryd(2s)	0.001699670	0.651227001 Hartree

Natural Hybrid Orbitals

Display Range		- / 253
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999996725	-10.250154923 Hartree
2	CR(1)O2 s(100.00%)	1.999998788	-19.190379419 Hartree
3	CR(1)C3 s(100.00%)	1.999997125	-10.260742720 Hartree
4	CR(1)C4 s(100.00%)	1.999997731	-10.191131079 Hartree
5	CR(1)C5 s(100.00%)	1.999997785	-10.195045133 Hartree
6	CR(1)C6 s(100.00%)	1.999998094	-10.192723839 Hartree
7	CR(1)C7 s(100.00%)	1.999997860	-10.201875283 Hartree
8	CR(1)C8 s(100.00%)	1.999997758	-10.196496714 Hartree
9	CR(1)C11 s(100.00%)	1.999996602	-10.280662195 Hartree
10	CR(1)C12 s(100.00%)	1.999996756	-10.183913902 Hartree
11	CR(1)C13 s(100.00%)	1.999996857	-10.198104073 Hartree
12	CR(1)C14 s(100.00%)	1.999996560	-10.224502892 Hartree
13	CR(1)C15 s(100.00%)	1.999997144	-10.190053794 Hartree
14	CR(1)C19 s(100.00%)	1.999997139	-10.188925952 Hartree
15	CR(1)O24 s(100.00%)	1.999999026	-19.126966179 Hartree
16	LP(1)O2 s(38.47%)p1.60(61.45%)d0.00(0.08%)	1.963870743	-0.483604137 Hartree
17	LP(2)O2 s(0.00%)p1.00(99.89%)d0.00(0.11%)	1.827001271	-0.315081156 Hartree
18	LP(1)O24 s(58.96%)p0.70(40.99%)d0.00(0.04%)	1.980267163	-0.539036791 Hartree
19	LP(2)O24 s(0.31%)p99.99(99.51%)d0.57(0.18%)	1.878243158	-0.243750939 Hartree
20	BD(1)C1(O2) 1s(20.30%)p3.92(79.46%)d0.01(0.24%)	0.636749930	-0.041706841 Hartree
21	BD(1)O2(C1) 2s(28.03%)p2.56(71.83%)d0.00(0.14%)	1.363950752	-0.411777922 Hartree
22	BD(1)C1(H27) 1s(26.20%)p2.81(73.70%)d0.00(0.10%)	1.231155236	-0.141330667 Hartree
23	BD(1)H27(C1) 27s(100.00%)	0.767330449	0.083501625 Hartree
24	BD(1)C1(H28) 1s(26.78%)p2.73(73.12%)d0.00(0.10%)	1.222429756	-0.149061682 Hartree
25	BD(1)H28(C1) 28s(100.00%)	0.792321363	0.062265733 Hartree
26	BD(1)C1(H29) 1s(26.78%)p2.73(73.13%)d0.00(0.10%)	1.222377414	-0.149076040 Hartree
27	BD(1)H29(C1) 29s(100.00%)	0.792393354	0.062195297 Hartree
28	BD(1)O2(C3) 2s(33.46%)p1.98(66.40%)d0.00(0.14%)	1.353371306	-0.421058637 Hartree
29	BD(1)C3(O2) 3s(25.33%)p2.94(74.48%)d0.01(0.19%)	0.666483093	-0.007617325 Hartree
30	BD(1)C3(C4) 3s(36.39%)p1.75(63.56%)d0.00(0.05%)	1.014431200	-0.033142961 Hartree
31	BD(1)C4(C3) 4s(33.88%)p1.95(66.05%)d0.00(0.07%)	0.983996442	-0.014637513 Hartree
32	BD(1)C3(C8) 3s(38.06%)p1.63(61.89%)d0.00(0.05%)	1.008047733	-0.033481835 Hartree
33	BD(1)C8(C3) 8s(34.15%)p1.93(65.78%)d0.00(0.07%)	1.001734177	-0.023110399 Hartree
34	BD(2)C3(C8) 3s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.952501542	-0.118442779 Hartree
35	BD(2)C8(C3) 8s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.082028593	-0.116830884 Hartree
36	BD(1)C4(C5) 4s(36.57%)p1.73(63.37%)d0.00(0.06%)	0.997980690	0.006182389 Hartree
37	BD(1)C5(C4) 5s(35.95%)p1.78(63.98%)d0.00(0.06%)	0.991194776	0.008260459 Hartree
38	BD(2)C4(C5) 4s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.037552100	-0.107329821 Hartree
39	BD(2)C5(C4) 5s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.935685764	-0.098877634 Hartree
40	BD(1)C4(H26) 4s(29.47%)p2.39(70.46%)d0.00(0.07%)	1.248126998	-0.121094554 Hartree
41	BD(1)H26(C4) 26s(100.00%)	0.744674533	0.109660905 Hartree
42	BD(1)C5(C6) 5s(34.64%)p1.89(65.30%)d0.00(0.07%)	0.975891155	0.007134288 Hartree
43	BD(1)C6(C5) 6s(33.98%)p1.94(65.97%)d0.00(0.05%)	1.019801256	-0.014912918 Hartree
44	BD(1)C5(H25) 5s(29.32%)p2.41(70.60%)d0.00(0.07%)	1.261355303	-0.117447018 Hartree
45	BD(1)H25(C5) 25s(100.00%)	0.734782109	0.126735665 Hartree
46	BD(1)C6(C7) 6s(34.81%)p1.87(65.14%)d0.00(0.05%)	1.015727764	-0.011555768 Hartree
47	BD(1)C7(C6) 7s(35.39%)p1.82(64.54%)d0.00(0.07%)	0.982504353	0.004669307 Hartree
48	BD(2)C6(C7) 6s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.068181833	-0.101288132 Hartree
49	BD(2)C7(C6) 7s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.950280960	-0.105850466 Hartree
50	BD(1)C6(C11) 6s(31.16%)p2.21(68.79%)d0.00(0.05%)	1.053987313	-0.063060798 Hartree
51	BD(1)C11(C6) 11s(35.97%)p1.78(63.98%)d0.00(0.05%)	0.990392364	-0.047976393 Hartree
52	BD(1)C7(C8) 7s(35.67%)p1.80(64.27%)d0.00(0.06%)	0.988075322	-0.000382110 Hartree
53	BD(1)C8(C7) 8s(36.32%)p1.75(63.62%)d0.00(0.06%)	1.000537593	-0.003816912 Hartree
54	BD(1)C7(H10) 7s(28.86%)p2.46(71.06%)d0.00(0.08%)	1.248428478	-0.123997929 Hartree
55	BD(1)H10(C7) 10s(100.00%)	0.746962110	0.107213828 Hartree
56	BD(1)C8(H9) 8s(29.44%)p2.39(70.49%)d0.00(0.07%)	1.237314476	-0.127857789 Hartree
57	BD(1)H9(C8) 9s(100.00%)	0.755728007	0.092740893 Hartree
58	BD(1)C11(C12) 11s(32.23%)p2.10(67.70%)d0.00(0.07%)	0.982074149	-0.034773816 Hartree
59	BD(1)C12(C11) 12s(46.86%)p1.13(53.10%)d0.00(0.04%)	1.063292864	-0.074421442 Hartree
60	BD(1)C11(O24) 11s(31.58%)p2.16(68.28%)d0.00(0.14%)	0.708287099	0.081154018 Hartree
61	BD(1)O24(C11) 24s(40.71%)p1.45(59.01%)d0.01(0.28%)	1.297401487	-0.361878094 Hartree
62	BD(2)C11(O24) 11s(0.00%)p1.00(99.80%)d0.00(0.20%)	0.803225632	-0.104865538 Hartree
63	BD(2)O24(C11) 24s(0.00%)p1.00(99.73%)d0.00(0.27%)	1.368104054	-0.225618264 Hartree
64	BD(1)C12(C13) 12s(53.00%)p0.89(46.93%)d0.00(0.07%)	0.999680356	0.156614037 Hartree
65	BD(1)C13(C12) 13s(51.64%)p0.94(48.29%)d0.00(0.07%)	1.004957979	0.153055248 Hartree
66	BD(2)C12(C13) 12s(0.03%)p99.99(99.91%)d2.45(0.06%)	1.004833541	-0.064341205 Hartree
67	BD(2)C13(C12) 13s(0.03%)p99.99(99.89%)d2.38(0.07%)	1.003564850	-0.072344629 Hartree
68	BD(3)C12(C13) 12s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.035566555	-0.072509482 Hartree
69	BD(3)C13(C12) 13s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.913560608	-0.069219576 Hartree
70	BD(1)C13(C14) 13s(48.22%)p1.07(51.74%)d0.00(0.04%)	1.008153993	-0.064870396 Hartree
71	BD(1)C14(C13) 14s(25.39%)p2.93(74.53%)d0.00(0.08%)	0.994480067	-0.044385737 Hartree
72	BD(1)C14(C15) 14s(26.45%)p2.78(73.51%)d0.00(0.04%)	1.031965414	-0.089772688 Hartree
73	BD(1)C15(C14) 15s(28.00%)p2.57(71.95%)d0.00(0.06%)	0.959975248	-0.068221965 Hartree
74	BD(1)C14(C19) 14s(26.23%)p2.81(73.73%)d0.00(0.04%)	1.033602136	-0.090440516 Hartree
75	BD(1)C19(C14) 19s(27.76%)p2.60(72.18%)d0.00(0.06%)	0.953289720	-0.067391436 Hartree
76	BD(1)C14(H23) 14s(21.97%)p3.55(77.95%)d0.00(0.08%)	1.255345590	-0.132619503 Hartree
77	BD(1)H23(C14) 23s(100.00%)	0.724750660	0.103068630 Hartree
78	BD(1)C15(H16) 15s(24.27%)p3.12(75.65%)d0.00(0.09%)	1.236702985	-0.118447187 Hartree
79	BD(1)H16(C15) 16s(100.00%)	0.758682934	0.098733102 Hartree
80	BD(1)C15(H17) 15s(23.84%)p3.19(76.07%)d0.00(0.09%)	1.229841942	-0.118079476 Hartree
81	BD(1)H17(C15) 17s(100.00%)	0.764765844	0.091733503 Hartree
82	BD(1)C15(H18) 15s(23.87%)p3.19(76.04%)d0.00(0.09%)	1.232035876	-0.120160200 Hartree
83	BD(1)H18(C15) 18s(100.00%)	0.766898696	0.091618885 Hartree
84	BD(1)C19(H20) 19s(24.41%)p3.09(75.50%)d0.00(0.09%)	1.240919637	-0.116915811 Hartree
85	BD(1)H20(C19) 20s(100.00%)	0.754275464	0.104879247 Hartree
86	BD(1)C19(H21) 19s(23.97%)p3.17(75.94%)d0.00(0.09%)	1.234480712	-0.118760967 Hartree
87	BD(1)H21(C19) 21s(100.00%)	0.764449748	0.095812978 Hartree
88	BD(1)C19(H22) 19s(23.83%)p3.19(76.09%)d0.00(0.09%)	1.228731849	-0.116513288 Hartree
89	BD(1)H22(C19) 22s(100.00%)	0.765084569	0.092595333 Hartree
90	RY(1)C1 s(18.46%)p2.98(54.93%)d1.44(26.61%)	0.001915911	1.059414839 Hartree
91	RY(2)C1 s(1.15%)p79.53(91.26%)d6.62(7.59%)	0.001483803	0.881962845 Hartree
92	RY(3)C1 s(0.00%)p1.00(1.00%)d98.99(99.00%)	0.001260138	1.999824545 Hartree
93	RY(4)C1 s(8.76%)p3.89(34.06%)d6.53(57.18%)	0.000272559	1.504280406 Hartree
94	RY(5)C1 s(1.63%)p52.32(85.25%)d8.05(13.12%)	0.000262065	0.759872188 Hartree
95	RY(6)C1 s(13.25%)p0.16(2.12%)d6.38(84.62%)	0.000035082	2.039727070 Hartree
96	RY(7)C1 s(34.80%)p0.02(0.76%)d1.85(64.44%)	0.000005065	2.802872699 Hartree
97	RY(8)C1 s(0.05%)p49.42(2.29%)d99.99(97.67%)	0.000001077	1.906194952 Hartree
98	RY(9)C1 s(63.62%)p0.42(26.57%)d0.15(9.81%)	0.000001406	1.145540795 Hartree
99	RY(10)C1 s(58.22%)p0.04(2.36%)d0.68(39.42%)	0.000000037	3.272893455 Hartree
100	RY(1)O2 s(18.86%)p3.84(72.35%)d0.47(8.79%)	0.002642943	1.140474372 Hartree
101	RY(2)O2 s(0.00%)p1.00(97.41%)d0.03(2.59%)	0.002162251	1.051277429 Hartree
102	RY(3)O2 s(9.19%)p7.83(72.02%)d2.04(18.79%)	0.000545832	1.891383716 Hartree
103	RY(4)O2 s(0.03%)p4.41(0.11%)d99.99(99.86%)	0.000203182	1.956709379 Hartree
104	RY(5)O2 s(70.28%)p0.38(26.82%)d0.04(2.91%)	0.000120660	2.213725755 Hartree
105	RY(6)O2 s(24.85%)p0.57(14.26%)d2.45(60.90%)	0.000052984	2.489190689 Hartree
106	RY(7)O2 s(45.15%)p0.09(4.10%)d1.12(50.75%)	0.000019893	2.956162602 Hartree
107	RY(8)O2 s(0.02%)p99.99(2.60%)d99.99(97.38%)	0.000012102	1.864726409 Hartree
108	RY(9)O2 s(11.21%)p0.74(8.29%)d7.18(80.50%)	0.000007249	2.426933666 Hartree
109	RY(10)O2 s(20.46%)p0.12(2.46%)d3.77(77.07%)	0.000004928	2.351933520 Hartree
110	RY(1)C3 s(2.12%)p44.54(94.64%)d1.52(3.23%)	0.006014584	0.985339276 Hartree
111	RY(2)C3 s(0.07%)p99.99(84.89%)d99.99(15.03%)	0.004140057	1.231470432 Hartree
112	RY(3)C3 s(0.00%)p1.00(0.40%)d99.99(99.59%)	0.001978200	1.983369378 Hartree
113	RY(4)C3 s(45.33%)p0.04(1.70%)d1.17(52.97%)	0.001440343	1.903275686 Hartree
114	RY(5)C3 s(0.00%)p1.00(1.08%)d91.39(98.92%)	0.000799329	1.903782811 Hartree
115	RY(6)C3 s(0.00%)p1.00(98.55%)d0.01(1.45%)	0.000385211	0.664148584 Hartree
116	RY(7)C3 s(43.53%)p0.14(6.25%)d1.15(50.22%)	0.000209143	1.963065883 Hartree
117	RY(8)C3 s(42.56%)p0.21(8.99%)d1.14(48.45%)	0.000115845	2.649142162 Hartree
118	RY(9)C3 s(58.66%)p0.05(3.13%)d0.65(38.21%)	0.000031995	3.294750976 Hartree
119	RY(10)C3 s(7.93%)p0.06(0.48%)d11.54(91.58%)	0.000003405	2.372090477 Hartree
120	RY(1)C4 s(0.07%)p99.99(95.20%)d64.35(4.73%)	0.004942769	1.188885788 Hartree
121	RY(2)C4 s(0.19%)p99.99(96.64%)d16.32(3.17%)	0.002585110	0.823904105 Hartree
122	RY(3)C4 s(0.00%)p1.00(64.11%)d0.56(35.89%)	0.000637923	1.083226808 Hartree
123	RY(4)C4 s(0.12%)p99.99(32.05%)d99.99(67.82%)	0.000415739	1.507994059 Hartree
124	RY(5)C4 s(98.75%)p0.00(0.26%)d0.01(0.99%)	0.000274560	1.124245664 Hartree
125	RY(6)C4 s(4.35%)p0.57(2.47%)d21.41(93.18%)	0.000110486	2.412358265 Hartree
126	RY(7)C4 s(90.18%)p0.00(0.10%)d0.11(9.72%)	0.000048818	4.068162122 Hartree
127	RY(8)C4 s(0.00%)p1.00(3.84%)d25.01(96.15%)	0.000023963	1.777208665 Hartree
128	RY(9)C4 s(4.78%)p1.07(5.10%)d18.87(90.12%)	0.000013131	2.226476571 Hartree
129	RY(10)C4 s(1.62%)p0.24(0.39%)d60.46(97.99%)	0.000003435	2.381363878 Hartree
130	RY(1)C5 s(0.05%)p99.99(94.87%)d93.87(5.07%)	0.005340224	1.264477094 Hartree
131	RY(2)C5 s(0.12%)p99.99(97.99%)d16.16(1.89%)	0.003037059	0.797575477 Hartree
132	RY(3)C5 s(0.02%)p99.99(25.71%)d99.99(74.27%)	0.000834471	1.603503033 Hartree
133	RY(4)C5 s(0.04%)p99.99(65.16%)d99.99(34.80%)	0.000290138	1.040998030 Hartree
134	RY(5)C5 s(86.67%)p0.01(0.44%)d0.15(12.89%)	0.000165241	1.311132997 Hartree
135	RY(6)C5 s(14.58%)p0.05(0.73%)d5.81(84.69%)	0.000113906	2.344485132 Hartree
136	RY(7)C5 s(64.29%)p0.02(1.61%)d0.53(34.10%)	0.000033272	3.495822857 Hartree
137	RY(8)C5 s(29.59%)p0.15(4.36%)d2.23(66.05%)	0.000025692	2.731948071 Hartree
138	RY(9)C5 s(0.00%)p1.00(9.18%)d9.89(90.82%)	0.000008646	1.732595228 Hartree
139	RY(10)C5 s(4.71%)p0.03(0.12%)d20.18(95.16%)	0.000005190	2.376356603 Hartree
140	RY(1)C6 s(3.40%)p27.97(95.22%)d0.40(1.38%)	0.005089835	1.154981154 Hartree
141	RY(2)C6 s(0.45%)p99.99(92.39%)d15.78(7.16%)	0.004664339	1.362184217 Hartree
142	RY(3)C6 s(0.00%)p1.00(81.67%)d0.22(18.33%)	0.000674096	0.932540419 Hartree
143	RY(4)C6 s(0.03%)p99.99(17.67%)d99.99(82.30%)	0.000622016	1.726004265 Hartree
144	RY(5)C6 s(79.62%)p0.02(1.52%)d0.24(18.87%)	0.000550032	1.439070485 Hartree
145	RY(6)C6 s(0.01%)p1.00(0.66%)d99.99(99.33%)	0.000270283	1.898861301 Hartree
146	RY(7)C6 s(17.55%)p0.17(2.95%)d4.53(79.50%)	0.000161446	2.397258937 Hartree
147	RY(8)C6 s(65.55%)p0.05(3.20%)d0.48(31.25%)	0.000067186	3.372030276 Hartree
148	RY(9)C6 s(30.37%)p0.16(4.81%)d2.13(64.82%)	0.000031779	2.907022966 Hartree
149	RY(10)C6 s(3.05%)p0.01(0.03%)d31.73(96.91%)	0.000001949	2.369082562 Hartree
150	RY(1)C7 s(0.07%)p99.99(92.98%)d99.99(6.95%)	0.004398170	1.284600101 Hartree
151	RY(2)C7 s(0.33%)p99.99(97.26%)d7.34(2.41%)	0.001827869	0.855298848 Hartree
152	RY(3)C7 s(0.01%)p26.06(0.38%)d99.99(99.61%)	0.000802856	1.939129606 Hartree
153	RY(4)C7 s(0.01%)p1.00(91.66%)d0.09(8.34%)	0.000431710	0.692773012 Hartree
154	RY(5)C7 s(83.13%)p0.00(0.21%)d0.20(16.66%)	0.000216942	1.301444758 Hartree
155	RY(6)C7 s(27.91%)p0.07(1.85%)d2.52(70.24%)	0.000076189	2.436585504 Hartree
156	RY(7)C7 s(75.68%)p0.02(1.64%)d0.30(22.67%)	0.000040161	3.641344518 Hartree
157	RY(8)C7 s(11.83%)p0.52(6.11%)d6.93(82.06%)	0.000019485	2.487955393 Hartree
158	RY(9)C7 s(0.00%)p1.00(8.02%)d11.46(91.97%)	0.000011167	1.737123639 Hartree
159	RY(10)C7 s(1.11%)p0.04(0.05%)d89.44(98.85%)	0.000005753	2.336782772 Hartree
160	RY(1)C8 s(0.12%)p99.99(92.84%)d58.63(7.04%)	0.003952357	1.249203547 Hartree
161	RY(2)C8 s(0.14%)p99.99(98.56%)d9.50(1.30%)	0.002124697	0.840323006 Hartree
162	RY(3)C8 s(0.01%)p1.00(87.06%)d0.15(12.94%)	0.000735116	0.775184865 Hartree
163	RY(4)C8 s(0.04%)p99.99(8.87%)d99.99(91.09%)	0.000498370	1.810021203 Hartree
164	RY(5)C8 s(87.52%)p0.00(0.08%)d0.14(12.40%)	0.000237501	1.273685611 Hartree
165	RY(6)C8 s(28.63%)p0.05(1.53%)d2.44(69.85%)	0.000077619	2.762740532 Hartree
166	RY(7)C8 s(30.96%)p0.10(3.02%)d2.13(66.02%)	0.000052192	2.661025959 Hartree
167	RY(8)C8 s(4.02%)p1.02(4.11%)d22.85(91.87%)	0.000019637	1.880273129 Hartree
168	RY(9)C8 s(46.74%)p0.09(4.06%)d1.05(49.20%)	0.000019136	3.050389288 Hartree
169	RY(10)C8 s(1.93%)p0.01(0.03%)d50.84(98.05%)	0.000002662	2.339184995 Hartree
170	RY(1)H9 s(100.00%)	0.000773908	0.639532176 Hartree
171	RY(1)H10 s(100.00%)	0.001115038	0.657442910 Hartree
172	RY(1)C11 s(14.67%)p5.80(85.13%)d0.01(0.20%)	0.013924240	0.852063239 Hartree
173	RY(2)C11 s(3.50%)p13.87(48.56%)d13.69(47.93%)	0.004418984	1.694140760 Hartree
174	RY(3)C11 s(18.29%)p1.84(33.70%)d2.63(48.01%)	0.002767295	2.031314268 Hartree
175	RY(4)C11 s(0.02%)p99.99(17.33%)d99.99(82.64%)	0.002143022	1.844101148 Hartree
176	RY(5)C11 s(8.59%)p0.67(5.74%)d9.97(85.67%)	0.000703970	2.365426435 Hartree
177	RY(6)C11 s(0.04%)p63.17(2.68%)d99.99(97.28%)	0.000555890	1.862628446 Hartree
178	RY(7)C11 s(55.71%)p0.47(26.37%)d0.32(17.92%)	0.000349084	1.602155807 Hartree
179	RY(8)C11 s(92.55%)p0.01(0.49%)d0.08(6.96%)	0.000144890	3.426842907 Hartree
180	RY(9)C11 s(0.10%)p99.99(80.07%)d99.99(19.83%)	0.000097137	0.956533490 Hartree
181	RY(10)C11 s(6.74%)p0.02(0.17%)d13.80(93.09%)	0.000005165	2.365823113 Hartree
182	RY(1)C12 s(34.29%)p1.88(64.59%)d0.03(1.12%)	0.003665160	1.193337707 Hartree
183	RY(2)C12 s(43.64%)p1.24(53.92%)d0.06(2.44%)	0.002744264	1.467066188 Hartree
184	RY(3)C12 s(18.07%)p3.91(70.68%)d0.62(11.25%)	0.001259973	1.493087962 Hartree
185	RY(4)C12 s(0.07%)p99.99(47.44%)d99.99(52.49%)	0.000499222	1.456939612 Hartree
186	RY(5)C12 s(39.77%)p0.19(7.53%)d1.33(52.70%)	0.000096115	2.588227574 Hartree
187	RY(6)C12 s(0.96%)p40.40(38.97%)d62.26(60.06%)	0.000083854	1.554281752 Hartree
188	RY(7)C12 s(59.34%)p0.12(7.05%)d0.57(33.61%)	0.000065789	3.092466125 Hartree
189	RY(8)C12 s(0.01%)p99.99(8.59%)d99.99(91.39%)	0.000013876	1.685960784 Hartree
190	RY(9)C12 s(3.75%)p0.28(1.06%)d25.37(95.19%)	0.000010076	2.291988997 Hartree
191	RY(10)C12 s(0.21%)p1.22(0.26%)d99.99(99.53%)	0.000002546	2.479135133 Hartree
192	RY(1)C13 s(71.12%)p0.38(27.34%)d0.02(1.55%)	0.004316071	1.521089355 Hartree
193	RY(2)C13 s(3.70%)p22.96(84.86%)d3.10(11.45%)	0.003493720	1.001550706 Hartree
194	RY(3)C13 s(0.99%)p86.75(85.93%)d13.21(13.08%)	0.002687521	1.096290208 Hartree
195	RY(4)C13 s(23.80%)p2.97(70.72%)d0.23(5.48%)	0.000989490	1.225816413 Hartree
196	RY(5)C13 s(82.25%)p0.03(2.84%)d0.18(14.91%)	0.000042895	3.303918696 Hartree
197	RY(6)C13 s(15.92%)p0.81(12.84%)d4.47(71.23%)	0.000036549	2.217125870 Hartree
198	RY(7)C13 s(1.70%)p7.90(13.46%)d49.77(84.83%)	0.000019062	2.017226212 Hartree
199	RY(8)C13 s(0.01%)p1.00(0.99%)d99.99(99.01%)	0.000011723	1.775732949 Hartree
200	RY(9)C13 s(0.18%)p2.37(0.42%)d99.99(99.40%)	0.000008325	2.956668747 Hartree
201	RY(10)C13 s(0.44%)p1.71(0.76%)d99.99(98.80%)	0.000006231	1.836343836 Hartree
202	RY(1)C14 s(7.48%)p9.65(72.20%)d2.71(20.32%)	0.002200078	1.284318213 Hartree
203	RY(2)C14 s(23.67%)p2.78(65.89%)d0.44(10.44%)	0.001496208	1.031317443 Hartree
204	RY(3)C14 s(0.00%)p1.00(87.15%)d0.15(12.85%)	0.000860411	0.983509967 Hartree
205	RY(4)C14 s(34.37%)p0.17(5.74%)d1.74(59.89%)	0.000548831	1.764685326 Hartree
206	RY(5)C14 s(1.77%)p1.50(2.66%)d53.87(95.57%)	0.000528037	1.992910724 Hartree
207	RY(6)C14 s(6.54%)p0.15(0.95%)d14.16(92.52%)	0.000271164	2.069559561 Hartree
208	RY(7)C14 s(0.22%)p44.91(9.94%)d99.99(89.84%)	0.000140325	1.912908716 Hartree
209	RY(8)C14 s(53.61%)p0.37(19.85%)d0.49(26.53%)	0.000069101	2.729477296 Hartree
210	RY(9)C14 s(27.43%)p0.74(20.27%)d1.91(52.30%)	0.000010713	2.173159642 Hartree
211	RY(10)C14 s(44.86%)p0.35(15.63%)d0.88(39.50%)	0.000001768	2.930407167 Hartree
212	RY(1)C15 s(2.59%)p33.91(87.98%)d3.63(9.42%)	0.002179705	0.879252767 Hartree
213	RY(2)C15 s(0.41%)p99.99(87.45%)d29.28(12.14%)	0.001448413	0.889499620 Hartree
214	RY(3)C15 s(69.85%)p0.29(20.58%)d0.14(9.58%)	0.000320719	1.310931268 Hartree
215	RY(4)C15 s(21.50%)p2.15(46.14%)d1.51(32.37%)	0.000106654	1.409301312 Hartree
216	RY(5)C15 s(1.34%)p24.93(33.50%)d48.49(65.15%)	0.000040909	1.608064575 Hartree
217	RY(6)C15 s(0.94%)p2.77(2.61%)d99.99(96.45%)	0.000009935	1.989278966 Hartree
218	RY(7)C15 s(9.02%)p0.40(3.62%)d9.69(87.36%)	0.000004091	2.140261337 Hartree
219	RY(8)C15 s(1.75%)p3.75(6.56%)d52.32(91.68%)	0.000002650	1.847669280 Hartree
220	RY(9)C15 s(2.52%)p2.25(5.68%)d36.42(91.80%)	0.000001295	1.948285290 Hartree
221	RY(10)C15 s(90.10%)p0.07(6.16%)d0.04(3.74%)	0.000000060	3.553484393 Hartree
222	RY(1)H16 s(100.00%)	0.000772795	0.649369277 Hartree
223	RY(1)H17 s(100.00%)	0.000923649	0.654790215 Hartree
224	RY(1)H18 s(100.00%)	0.001211823	0.665235114 Hartree
225	RY(1)C19 s(2.62%)p33.57(87.96%)d3.60(9.42%)	0.002204123	0.877627694 Hartree
226	RY(2)C19 s(0.19%)p99.99(85.58%)d73.25(14.22%)	0.001349858	0.922810074 Hartree
227	RY(3)C19 s(68.72%)p0.33(22.39%)d0.13(8.89%)	0.000323162	1.292102317 Hartree
228	RY(4)C19 s(23.07%)p2.26(52.24%)d1.07(24.69%)	0.000108272	1.310441836 Hartree
229	RY(5)C19 s(0.76%)p32.77(24.80%)d98.36(74.44%)	0.000022914	1.744884663 Hartree
230	RY(6)C19 s(1.54%)p1.59(2.44%)d62.29(96.01%)	0.000010903	2.005318664 Hartree
231	RY(7)C19 s(9.44%)p0.79(7.41%)d8.81(83.15%)	0.000004450	2.065674314 Hartree
232	RY(8)C19 s(0.47%)p11.72(5.52%)d99.99(94.01%)	0.000003367	1.820440729 Hartree
233	RY(9)C19 s(3.69%)p1.55(5.73%)d24.58(90.59%)	0.000001202	1.997371037 Hartree
234	RY(10)C19 s(89.53%)p0.07(6.21%)d0.05(4.25%)	0.000000056	3.552606663 Hartree
235	RY(1)H20 s(100.00%)	0.000722097	0.652441324 Hartree
236	RY(1)H21 s(100.00%)	0.001117276	0.660244821 Hartree
237	RY(1)H22 s(100.00%)	0.000925440	0.656193081 Hartree
238	RY(1)H23 s(100.00%)	0.001979726	0.642347530 Hartree
239	RY(1)O24 s(0.16%)p99.99(99.01%)d5.14(0.83%)	0.001849353	1.192667781 Hartree
240	RY(2)O24 s(0.01%)p1.00(97.24%)d0.03(2.76%)	0.000642516	1.039644345 Hartree
241	RY(3)O24 s(63.01%)p0.47(29.69%)d0.12(7.30%)	0.000159974	1.919560286 Hartree
242	RY(4)O24 s(13.08%)p2.52(32.95%)d4.13(53.97%)	0.000063315	1.919146689 Hartree
243	RY(5)O24 s(34.41%)p0.24(8.13%)d1.67(57.46%)	0.000040136	2.549269158 Hartree
244	RY(6)O24 s(50.25%)p0.34(17.19%)d0.65(32.56%)	0.000019239	2.145765955 Hartree
245	RY(7)O24 s(12.98%)p0.36(4.67%)d6.34(82.35%)	0.000019838	1.908384112 Hartree
246	RY(8)O24 s(5.95%)p0.22(1.34%)d15.58(92.71%)	0.000007289	1.948064789 Hartree
247	RY(9)O24 s(20.14%)p0.37(7.53%)d3.59(72.34%)	0.000001595	3.334167680 Hartree
248	RY(10)O24 s(0.03%)p99.99(3.02%)d99.99(96.95%)	0.000000562	2.032282071 Hartree
249	RY(1)H25 s(100.00%)	0.001692663	0.614521669 Hartree
250	RY(1)H26 s(100.00%)	0.001112900	0.591514067 Hartree
251	RY(1)H27 s(100.00%)	0.000473082	0.597516516 Hartree
252	RY(1)H28 s(100.00%)	0.001715312	0.648888992 Hartree
253	RY(1)H29 s(100.00%)	0.001715216	0.648683757 Hartree

Natural Bond Orbitals

Display Range		- / 253
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	882	1.999996725	-10.250154923 Hartree
2	CR(1)O2	883	1.999998788	-19.190379419 Hartree
3	CR(1)C3	884	1.999997125	-10.260742720 Hartree
4	CR(1)C4	885	1.999997731	-10.191131079 Hartree
5	CR(1)C5	886	1.999997785	-10.195045133 Hartree
6	CR(1)C6	887	1.999998094	-10.192723839 Hartree
7	CR(1)C7	888	1.999997860	-10.201875283 Hartree
8	CR(1)C8	889	1.999997758	-10.196496714 Hartree
9	CR(1)C11	890	1.999996602	-10.280662195 Hartree
10	CR(1)C12	891	1.999996756	-10.183913902 Hartree
11	CR(1)C13	892	1.999996857	-10.198104073 Hartree
12	CR(1)C14	893	1.999996560	-10.224502892 Hartree
13	CR(1)C15	894	1.999997144	-10.190053794 Hartree
14	CR(1)C19	895	1.999997139	-10.188925952 Hartree
15	CR(1)O24	896	1.999999026	-19.126966179 Hartree
16	LP(1)O2	897	1.963870743	-0.483604137 Hartree
17	LP(2)O2	898	1.827001271	-0.315081156 Hartree
18	LP(1)O24	899	1.980267163	-0.539036791 Hartree
19	LP(2)O24	900	1.878243158	-0.243750939 Hartree
20	BD(1)C1-O2	901, 902	1.992612764	-0.735238443 Hartree
21	BD(1)C1-H27	903, 904	1.991061244	-0.507104393 Hartree
22	BD(1)C1-H28	905, 906	1.995736975	-0.510368996 Hartree
23	BD(1)C1-H29	907, 908	1.995736579	-0.510377958 Hartree
24	BD(1)O2-C3	909, 910	1.991900380	-0.801595234 Hartree
25	BD(1)C3-C4	911, 912	1.975515944	-0.597834928 Hartree
26	BD(1)C3-C8	913, 914	1.981424041	-0.608905503 Hartree
27	BD(2)C3-C8	915, 916	1.644106529	-0.258139569 Hartree
28	BD(1)C4-C5	917, 918	1.977654362	-0.590332920 Hartree
29	BD(2)C4-C5	919, 920	1.704252796	-0.248351151 Hartree
30	BD(1)C4-H26	921, 922	1.980304605	-0.483513607 Hartree
31	BD(1)C5-C6	923, 924	1.974220955	-0.575715092 Hartree
32	BD(1)C5-H25	925, 926	1.980892601	-0.476753847 Hartree
33	BD(1)C6-C7	927, 928	1.976568132	-0.585921562 Hartree
34	BD(2)C6-C7	929, 930	1.644721809	-0.244287193 Hartree
35	BD(1)C6-C11	931, 932	1.978136383	-0.569254618 Hartree
36	BD(1)C7-C8	933, 934	1.975728180	-0.589888688 Hartree
37	BD(1)C7-H10	935, 936	1.980452478	-0.487202034 Hartree
38	BD(1)C8-H9	937, 938	1.980060960	-0.496354049 Hartree
39	BD(1)C11-C12	939, 940	1.981444104	-0.598418553 Hartree
40	BD(1)C11-O24	941, 942	1.992905605	-0.879225509 Hartree
41	BD(2)C11-O24	943, 944	1.961521973	-0.356290882 Hartree
42	BD(1)C12-C13	945, 946	1.982978019	-0.684897804 Hartree
43	BD(2)C12-C13	947, 948	1.964322991	-0.276368841 Hartree
44	BD(3)C12-C13	949, 950	1.895681018	-0.275181833 Hartree
45	BD(1)C13-C14	951, 952	1.978888945	-0.578093561 Hartree
46	BD(1)C14-C15	953, 954	1.974257640	-0.520420376 Hartree
47	BD(1)C14-C19	955, 956	1.970194262	-0.518449794 Hartree
48	BD(1)C14-H23	957, 958	1.957735719	-0.470825716 Hartree
49	BD(1)C15-H16	959, 960	1.990599695	-0.473520218 Hartree
50	BD(1)C15-H17	961, 962	1.988391669	-0.473452010 Hartree
51	BD(1)C15-H18	963, 964	1.991508296	-0.473366694 Hartree
52	BD(1)C19-H20	965, 966	1.990523880	-0.471182126 Hartree
53	BD(1)C19-H21	967, 968	1.991569976	-0.471644777 Hartree
54	BD(1)C19-H22	969, 970	1.987742874	-0.472178499 Hartree
55	BD*(1)C1-O2		0.008087918	0.281753680 Hartree
56	BD*(1)C1-H27		0.007424442	0.449275351 Hartree
57	BD*(1)C1-H28		0.019014144	0.423573046 Hartree
58	BD*(1)C1-H29		0.019034189	0.423497215 Hartree
59	BD*(1)O2-C3		0.027954020	0.372919272 Hartree
60	BD*(1)C3-C4		0.022911697	0.550054454 Hartree
61	BD*(1)C3-C8		0.028357869	0.552313269 Hartree
62	BD*(2)C3-C8		0.390423606	0.022865906 Hartree
63	BD*(1)C4-C5		0.011521105	0.604775768 Hartree
64	BD*(2)C4-C5		0.268985068	0.042143696 Hartree
65	BD*(1)C4-H26		0.012496925	0.472079959 Hartree
66	BD*(1)C5-C6		0.021471456	0.567936462 Hartree
67	BD*(1)C5-H25		0.015244811	0.486042495 Hartree
68	BD*(1)C6-C7		0.021663986	0.579035101 Hartree
69	BD*(2)C6-C7		0.373740985	0.037148595 Hartree
70	BD*(1)C6-C11		0.066243294	0.458217427 Hartree
71	BD*(1)C7-C8		0.012884735	0.585689666 Hartree
72	BD*(1)C7-H10		0.014938110	0.470417932 Hartree
73	BD*(1)C8-H9		0.012981523	0.461237153 Hartree
74	BD*(1)C11-C12		0.063922909	0.489223295 Hartree
75	BD*(1)C11-O24		0.012782982	0.598501433 Hartree
76	BD*(2)C11-O24		0.209807713	0.025807080 Hartree
77	BD*(1)C12-C13		0.021660316	0.994567089 Hartree
78	BD*(2)C12-C13		0.044075401	0.139683007 Hartree
79	BD*(3)C12-C13		0.053446145	0.133452776 Hartree
80	BD*(1)C13-C14		0.023745116	0.468837428 Hartree
81	BD*(1)C14-C15		0.017683023	0.362425723 Hartree
82	BD*(1)C14-C19		0.016697594	0.360617842 Hartree
83	BD*(1)C14-H23		0.022360531	0.441274843 Hartree
84	BD*(1)C15-H16		0.004786224	0.453806133 Hartree
85	BD*(1)C15-H17		0.006216117	0.447106036 Hartree
86	BD*(1)C15-H18		0.007426276	0.444825379 Hartree
87	BD*(1)C19-H20		0.004671221	0.459145563 Hartree
88	BD*(1)C19-H21		0.007360484	0.448696789 Hartree
89	BD*(1)C19-H22		0.006073545	0.448260544 Hartree
90	RY(1)C1	971	0.001915911	1.059414839 Hartree
91	RY(2)C1	972	0.001483803	0.881962845 Hartree
92	RY(3)C1	973	0.001260138	1.999824545 Hartree
93	RY(4)C1	974	0.000272559	1.504280406 Hartree
94	RY(5)C1	975	0.000262065	0.759872188 Hartree
95	RY(6)C1	976	0.000035082	2.039727070 Hartree
96	RY(7)C1	977	0.000005065	2.802872699 Hartree
97	RY(8)C1	978	0.000001077	1.906194952 Hartree
98	RY(9)C1	979	0.000001406	1.145540795 Hartree
99	RY(10)C1	980	0.000000037	3.272893455 Hartree
100	RY(1)O2	981	0.002642943	1.140474372 Hartree
101	RY(2)O2	982	0.002162251	1.051277429 Hartree
102	RY(3)O2	983	0.000545832	1.891383716 Hartree
103	RY(4)O2	984	0.000203182	1.956709379 Hartree
104	RY(5)O2	985	0.000120660	2.213725755 Hartree
105	RY(6)O2	986	0.000052984	2.489190689 Hartree
106	RY(7)O2	987	0.000019893	2.956162602 Hartree
107	RY(8)O2	988	0.000012102	1.864726409 Hartree
108	RY(9)O2	989	0.000007249	2.426933666 Hartree
109	RY(10)O2	990	0.000004928	2.351933520 Hartree
110	RY(1)C3	991	0.006014584	0.985339276 Hartree
111	RY(2)C3	992	0.004140057	1.231470432 Hartree
112	RY(3)C3	993	0.001978200	1.983369378 Hartree
113	RY(4)C3	994	0.001440343	1.903275686 Hartree
114	RY(5)C3	995	0.000799329	1.903782811 Hartree
115	RY(6)C3	996	0.000385211	0.664148584 Hartree
116	RY(7)C3	997	0.000209143	1.963065883 Hartree
117	RY(8)C3	998	0.000115845	2.649142162 Hartree
118	RY(9)C3	999	0.000031995	3.294750976 Hartree
119	RY(10)C3	1000	0.000003405	2.372090477 Hartree
120	RY(1)C4	1001	0.004942769	1.188885788 Hartree
121	RY(2)C4	1002	0.002585110	0.823904105 Hartree
122	RY(3)C4	1003	0.000637923	1.083226808 Hartree
123	RY(4)C4	1004	0.000415739	1.507994059 Hartree
124	RY(5)C4	1005	0.000274560	1.124245664 Hartree
125	RY(6)C4	1006	0.000110486	2.412358265 Hartree
126	RY(7)C4	1007	0.000048818	4.068162122 Hartree
127	RY(8)C4	1008	0.000023963	1.777208665 Hartree
128	RY(9)C4	1009	0.000013131	2.226476571 Hartree
129	RY(10)C4	1010	0.000003435	2.381363878 Hartree
130	RY(1)C5	1011	0.005340224	1.264477094 Hartree
131	RY(2)C5	1012	0.003037059	0.797575477 Hartree
132	RY(3)C5	1013	0.000834471	1.603503033 Hartree
133	RY(4)C5	1014	0.000290138	1.040998030 Hartree
134	RY(5)C5	1015	0.000165241	1.311132997 Hartree
135	RY(6)C5	1016	0.000113906	2.344485132 Hartree
136	RY(7)C5	1017	0.000033272	3.495822857 Hartree
137	RY(8)C5	1018	0.000025692	2.731948071 Hartree
138	RY(9)C5	1019	0.000008646	1.732595228 Hartree
139	RY(10)C5	1020	0.000005190	2.376356603 Hartree
140	RY(1)C6	1021	0.005089835	1.154981154 Hartree
141	RY(2)C6	1022	0.004664339	1.362184217 Hartree
142	RY(3)C6	1023	0.000674096	0.932540419 Hartree
143	RY(4)C6	1024	0.000622016	1.726004265 Hartree
144	RY(5)C6	1025	0.000550032	1.439070485 Hartree
145	RY(6)C6	1026	0.000270283	1.898861301 Hartree
146	RY(7)C6	1027	0.000161446	2.397258937 Hartree
147	RY(8)C6	1028	0.000067186	3.372030276 Hartree
148	RY(9)C6	1029	0.000031779	2.907022966 Hartree
149	RY(10)C6	1030	0.000001949	2.369082562 Hartree
150	RY(1)C7	1031	0.004398170	1.284600101 Hartree
151	RY(2)C7	1032	0.001827869	0.855298848 Hartree
152	RY(3)C7	1033	0.000802856	1.939129606 Hartree
153	RY(4)C7	1034	0.000431710	0.692773012 Hartree
154	RY(5)C7	1035	0.000216942	1.301444758 Hartree
155	RY(6)C7	1036	0.000076189	2.436585504 Hartree
156	RY(7)C7	1037	0.000040161	3.641344518 Hartree
157	RY(8)C7	1038	0.000019485	2.487955393 Hartree
158	RY(9)C7	1039	0.000011167	1.737123639 Hartree
159	RY(10)C7	1040	0.000005753	2.336782772 Hartree
160	RY(1)C8	1041	0.003952357	1.249203547 Hartree
161	RY(2)C8	1042	0.002124697	0.840323006 Hartree
162	RY(3)C8	1043	0.000735116	0.775184865 Hartree
163	RY(4)C8	1044	0.000498370	1.810021203 Hartree
164	RY(5)C8	1045	0.000237501	1.273685611 Hartree
165	RY(6)C8	1046	0.000077619	2.762740532 Hartree
166	RY(7)C8	1047	0.000052192	2.661025959 Hartree
167	RY(8)C8	1048	0.000019637	1.880273129 Hartree
168	RY(9)C8	1049	0.000019136	3.050389288 Hartree
169	RY(10)C8	1050	0.000002662	2.339184995 Hartree
170	RY(1)H9	1051	0.000773908	0.639532176 Hartree
171	RY(1)H10	1052	0.001115038	0.657442910 Hartree
172	RY(1)C11	1053	0.013924240	0.852063239 Hartree
173	RY(2)C11	1054	0.004418984	1.694140760 Hartree
174	RY(3)C11	1055	0.002767295	2.031314268 Hartree
175	RY(4)C11	1056	0.002143022	1.844101148 Hartree
176	RY(5)C11	1057	0.000703970	2.365426435 Hartree
177	RY(6)C11	1058	0.000555890	1.862628446 Hartree
178	RY(7)C11	1059	0.000349084	1.602155807 Hartree
179	RY(8)C11	1060	0.000144890	3.426842907 Hartree
180	RY(9)C11	1061	0.000097137	0.956533490 Hartree
181	RY(10)C11	1062	0.000005165	2.365823113 Hartree
182	RY(1)C12	1063	0.003665160	1.193337707 Hartree
183	RY(2)C12	1064	0.002744264	1.467066188 Hartree
184	RY(3)C12	1065	0.001259973	1.493087962 Hartree
185	RY(4)C12	1066	0.000499222	1.456939612 Hartree
186	RY(5)C12	1067	0.000096115	2.588227574 Hartree
187	RY(6)C12	1068	0.000083854	1.554281752 Hartree
188	RY(7)C12	1069	0.000065789	3.092466125 Hartree
189	RY(8)C12	1070	0.000013876	1.685960784 Hartree
190	RY(9)C12	1071	0.000010076	2.291988997 Hartree
191	RY(10)C12	1072	0.000002546	2.479135133 Hartree
192	RY(1)C13	1073	0.004316071	1.521089355 Hartree
193	RY(2)C13	1074	0.003493720	1.001550706 Hartree
194	RY(3)C13	1075	0.002687521	1.096290208 Hartree
195	RY(4)C13	1076	0.000989490	1.225816413 Hartree
196	RY(5)C13	1077	0.000042895	3.303918696 Hartree
197	RY(6)C13	1078	0.000036549	2.217125870 Hartree
198	RY(7)C13	1079	0.000019062	2.017226212 Hartree
199	RY(8)C13	1080	0.000011723	1.775732949 Hartree
200	RY(9)C13	1081	0.000008325	2.956668747 Hartree
201	RY(10)C13	1082	0.000006231	1.836343836 Hartree
202	RY(1)C14	1083	0.002200078	1.284318213 Hartree
203	RY(2)C14	1084	0.001496208	1.031317443 Hartree
204	RY(3)C14	1085	0.000860411	0.983509967 Hartree
205	RY(4)C14	1086	0.000548831	1.764685326 Hartree
206	RY(5)C14	1087	0.000528037	1.992910724 Hartree
207	RY(6)C14	1088	0.000271164	2.069559561 Hartree
208	RY(7)C14	1089	0.000140325	1.912908716 Hartree
209	RY(8)C14	1090	0.000069101	2.729477296 Hartree
210	RY(9)C14	1091	0.000010713	2.173159642 Hartree
211	RY(10)C14	1092	0.000001768	2.930407167 Hartree
212	RY(1)C15	1093	0.002179705	0.879252767 Hartree
213	RY(2)C15	1094	0.001448413	0.889499620 Hartree
214	RY(3)C15	1095	0.000320719	1.310931268 Hartree
215	RY(4)C15	1096	0.000106654	1.409301312 Hartree
216	RY(5)C15	1097	0.000040909	1.608064575 Hartree
217	RY(6)C15	1098	0.000009935	1.989278966 Hartree
218	RY(7)C15	1099	0.000004091	2.140261337 Hartree
219	RY(8)C15	1100	0.000002650	1.847669280 Hartree
220	RY(9)C15	1101	0.000001295	1.948285290 Hartree
221	RY(10)C15	1102	0.000000060	3.553484393 Hartree
222	RY(1)H16	1103	0.000772795	0.649369277 Hartree
223	RY(1)H17	1104	0.000923649	0.654790215 Hartree
224	RY(1)H18	1105	0.001211823	0.665235114 Hartree
225	RY(1)C19	1106	0.002204123	0.877627694 Hartree
226	RY(2)C19	1107	0.001349858	0.922810074 Hartree
227	RY(3)C19	1108	0.000323162	1.292102317 Hartree
228	RY(4)C19	1109	0.000108272	1.310441836 Hartree
229	RY(5)C19	1110	0.000022914	1.744884663 Hartree
230	RY(6)C19	1111	0.000010903	2.005318664 Hartree
231	RY(7)C19	1112	0.000004450	2.065674314 Hartree
232	RY(8)C19	1113	0.000003367	1.820440729 Hartree
233	RY(9)C19	1114	0.000001202	1.997371037 Hartree
234	RY(10)C19	1115	0.000000056	3.552606663 Hartree
235	RY(1)H20	1116	0.000722097	0.652441324 Hartree
236	RY(1)H21	1117	0.001117276	0.660244821 Hartree
237	RY(1)H22	1118	0.000925440	0.656193081 Hartree
238	RY(1)H23	1119	0.001979726	0.642347530 Hartree
239	RY(1)O24	1120	0.001849353	1.192667781 Hartree
240	RY(2)O24	1121	0.000642516	1.039644345 Hartree
241	RY(3)O24	1122	0.000159974	1.919560286 Hartree
242	RY(4)O24	1123	0.000063315	1.919146689 Hartree
243	RY(5)O24	1124	0.000040136	2.549269158 Hartree
244	RY(6)O24	1125	0.000019239	2.145765955 Hartree
245	RY(7)O24	1126	0.000019838	1.908384112 Hartree
246	RY(8)O24	1127	0.000007289	1.948064789 Hartree
247	RY(9)O24	1128	0.000001595	3.334167680 Hartree
248	RY(10)O24	1129	0.000000562	2.032282071 Hartree
249	RY(1)H25	1130	0.001692663	0.614521669 Hartree
250	RY(1)H26	1131	0.001112900	0.591514067 Hartree
251	RY(1)H27	1132	0.000473082	0.597516516 Hartree
252	RY(1)H28	1133	0.001715312	0.648888992 Hartree
253	RY(1)H29	1134	0.001715216	0.648683757 Hartree

Quote

POCKETA-POCKETA BARON VON RICHTOFEN SLAUGHTERED THE ALLIES WITH HARDLY A CARE. KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN

WebMO Job Summary

112097: C13H14O2, 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