WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit
Stoichiometry	C₇H₈O
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-346.87709232 Hartree
Dipole Moment	1.3349 Debye
Server	batch (202849)
CPU time	491.3 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	5.0700275	0.16911791357
b	1.5656008	0.05222282143
c	1.2053931	0.04020758588

Partial Charges

Atom	Symbol	Charge
1	C	-0.143430
2	O	-0.445090
3	C	0.304038
4	C	0.088845
5	C	-0.311017
6	C	-0.090259
7	C	-0.056878
8	C	-0.160833
9	H	0.089531
10	H	0.082916
11	H	0.079845
12	H	0.081182
13	H	0.084518
14	H	0.135423
15	H	0.130604
16	H	0.130605

Molecular Orbitals

Display Range		- / 264
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.15784 Hartree
2	-	2	-10.23519 Hartree
3	-	2	-10.22712 Hartree
4	-	2	-10.17655 Hartree
5	-	2	-10.17526 Hartree
6	-	2	-10.17363 Hartree
7	-	2	-10.16959 Hartree
8	-	2	-10.16746 Hartree
9	-	2	-1.07188 Hartree
10	-	2	-0.85724 Hartree
11	-	2	-0.76245 Hartree
12	-	2	-0.75131 Hartree
13	-	2	-0.70070 Hartree
14	-	2	-0.61499 Hartree
15	-	2	-0.59588 Hartree
16	-	2	-0.54284 Hartree
17	-	2	-0.49074 Hartree
18	-	2	-0.48513 Hartree
19	-	2	-0.47532 Hartree
20	-	2	-0.45117 Hartree
21	-	2	-0.42923 Hartree
22	-	2	-0.41940 Hartree
23	-	2	-0.38468 Hartree
24	-	2	-0.37265 Hartree
25	-	2	-0.36373 Hartree
26	-	2	-0.33410 Hartree
27	-	2	-0.32786 Hartree
28	-	2	-0.25926 Hartree
29	-	2	-0.22839 Hartree
30	-	0	-0.01617 Hartree
31	-	0	-0.00167 Hartree
32	-	0	0.00060 Hartree
33	-	0	0.01419 Hartree
34	-	0	0.02236 Hartree
35	-	0	0.03508 Hartree
36	-	0	0.03911 Hartree
37	-	0	0.04434 Hartree
38	-	0	0.05015 Hartree
39	-	0	0.06969 Hartree
40	-	0	0.07254 Hartree
41	-	0	0.07415 Hartree
42	-	0	0.08772 Hartree
43	-	0	0.09153 Hartree
44	-	0	0.10937 Hartree
45	-	0	0.11597 Hartree
46	-	0	0.12678 Hartree
47	-	0	0.13007 Hartree
48	-	0	0.13364 Hartree
49	-	0	0.14308 Hartree
50	-	0	0.14814 Hartree
51	-	0	0.15203 Hartree
52	-	0	0.15213 Hartree
53	-	0	0.15748 Hartree
54	-	0	0.17604 Hartree
55	-	0	0.17889 Hartree
56	-	0	0.18326 Hartree
57	-	0	0.19731 Hartree
58	-	0	0.20322 Hartree
59	-	0	0.20544 Hartree
60	-	0	0.20998 Hartree
61	-	0	0.21386 Hartree
62	-	0	0.22060 Hartree
63	-	0	0.22603 Hartree
64	-	0	0.23237 Hartree
65	-	0	0.24135 Hartree
66	-	0	0.24305 Hartree
67	-	0	0.25435 Hartree
68	-	0	0.25978 Hartree
69	-	0	0.27015 Hartree
70	-	0	0.27446 Hartree
71	-	0	0.28331 Hartree
72	-	0	0.31149 Hartree
73	-	0	0.32107 Hartree
74	-	0	0.33161 Hartree
75	-	0	0.34873 Hartree
76	-	0	0.35538 Hartree
77	-	0	0.36878 Hartree
78	-	0	0.38289 Hartree
79	-	0	0.41803 Hartree
80	-	0	0.43702 Hartree
81	-	0	0.46931 Hartree
82	-	0	0.48692 Hartree
83	-	0	0.49816 Hartree
84	-	0	0.51588 Hartree
85	-	0	0.51781 Hartree
86	-	0	0.52246 Hartree
87	-	0	0.53091 Hartree
88	-	0	0.53131 Hartree
89	-	0	0.53550 Hartree
90	-	0	0.55297 Hartree
91	-	0	0.57321 Hartree
92	-	0	0.57710 Hartree
93	-	0	0.58686 Hartree
94	-	0	0.59629 Hartree
95	-	0	0.61071 Hartree
96	-	0	0.61851 Hartree
97	-	0	0.63276 Hartree
98	-	0	0.63925 Hartree
99	-	0	0.64653 Hartree
100	-	0	0.64815 Hartree
101	-	0	0.67529 Hartree
102	-	0	0.68068 Hartree
103	-	0	0.69504 Hartree
104	-	0	0.70675 Hartree
105	-	0	0.72463 Hartree
106	-	0	0.72719 Hartree
107	-	0	0.74286 Hartree
108	-	0	0.76965 Hartree
109	-	0	0.77021 Hartree
110	-	0	0.78637 Hartree
111	-	0	0.79054 Hartree
112	-	0	0.80195 Hartree
113	-	0	0.81763 Hartree
114	-	0	0.82934 Hartree
115	-	0	0.83882 Hartree
116	-	0	0.84718 Hartree
117	-	0	0.85099 Hartree
118	-	0	0.86460 Hartree
119	-	0	0.87185 Hartree
120	-	0	0.89157 Hartree
121	-	0	0.91122 Hartree
122	-	0	0.97239 Hartree
123	-	0	0.99901 Hartree
124	-	0	1.00318 Hartree
125	-	0	1.04710 Hartree
126	-	0	1.05296 Hartree
127	-	0	1.10185 Hartree
128	-	0	1.12674 Hartree
129	-	0	1.14796 Hartree
130	-	0	1.15431 Hartree
131	-	0	1.17308 Hartree
132	-	0	1.19201 Hartree
133	-	0	1.22466 Hartree
134	-	0	1.23790 Hartree
135	-	0	1.24382 Hartree
136	-	0	1.28996 Hartree
137	-	0	1.30397 Hartree
138	-	0	1.30868 Hartree
139	-	0	1.32418 Hartree
140	-	0	1.34465 Hartree
141	-	0	1.35142 Hartree
142	-	0	1.36348 Hartree
143	-	0	1.38633 Hartree
144	-	0	1.40681 Hartree
145	-	0	1.43388 Hartree
146	-	0	1.48550 Hartree
147	-	0	1.50990 Hartree
148	-	0	1.51523 Hartree
149	-	0	1.53575 Hartree
150	-	0	1.56608 Hartree
151	-	0	1.57286 Hartree
152	-	0	1.58777 Hartree
153	-	0	1.62829 Hartree
154	-	0	1.64687 Hartree
155	-	0	1.66545 Hartree
156	-	0	1.67249 Hartree
157	-	0	1.77838 Hartree
158	-	0	1.79506 Hartree
159	-	0	1.80309 Hartree
160	-	0	1.83230 Hartree
161	-	0	1.89528 Hartree
162	-	0	1.91202 Hartree
163	-	0	1.93077 Hartree
164	-	0	1.99824 Hartree
165	-	0	2.05321 Hartree
166	-	0	2.05868 Hartree
167	-	0	2.16012 Hartree
168	-	0	2.16017 Hartree
169	-	0	2.22821 Hartree
170	-	0	2.24501 Hartree
171	-	0	2.24724 Hartree
172	-	0	2.30191 Hartree
173	-	0	2.32107 Hartree
174	-	0	2.34725 Hartree
175	-	0	2.37661 Hartree
176	-	0	2.39072 Hartree
177	-	0	2.40988 Hartree
178	-	0	2.50298 Hartree
179	-	0	2.62387 Hartree
180	-	0	2.63476 Hartree
181	-	0	2.63746 Hartree
182	-	0	2.64114 Hartree
183	-	0	2.66192 Hartree
184	-	0	2.67231 Hartree
185	-	0	2.74425 Hartree
186	-	0	2.75209 Hartree
187	-	0	2.75726 Hartree
188	-	0	2.77895 Hartree
189	-	0	2.79867 Hartree
190	-	0	2.84207 Hartree
191	-	0	2.84566 Hartree
192	-	0	2.85384 Hartree
193	-	0	2.87594 Hartree
194	-	0	2.89808 Hartree
195	-	0	2.98077 Hartree
196	-	0	2.98711 Hartree
197	-	0	3.05465 Hartree
198	-	0	3.05944 Hartree
199	-	0	3.10748 Hartree
200	-	0	3.12003 Hartree
201	-	0	3.13209 Hartree
202	-	0	3.17550 Hartree
203	-	0	3.17952 Hartree
204	-	0	3.22270 Hartree
205	-	0	3.25376 Hartree
206	-	0	3.26556 Hartree
207	-	0	3.27830 Hartree
208	-	0	3.29314 Hartree
209	-	0	3.30658 Hartree
210	-	0	3.32092 Hartree
211	-	0	3.34796 Hartree
212	-	0	3.35044 Hartree
213	-	0	3.38268 Hartree
214	-	0	3.39750 Hartree
215	-	0	3.40194 Hartree
216	-	0	3.44079 Hartree
217	-	0	3.47451 Hartree
218	-	0	3.48814 Hartree
219	-	0	3.56064 Hartree
220	-	0	3.57664 Hartree
221	-	0	3.58905 Hartree
222	-	0	3.59586 Hartree
223	-	0	3.60132 Hartree
224	-	0	3.60313 Hartree
225	-	0	3.62737 Hartree
226	-	0	3.66254 Hartree
227	-	0	3.74064 Hartree
228	-	0	3.74904 Hartree
229	-	0	3.75854 Hartree
230	-	0	3.76981 Hartree
231	-	0	3.82505 Hartree
232	-	0	3.85387 Hartree
233	-	0	3.88511 Hartree
234	-	0	3.91516 Hartree
235	-	0	3.93732 Hartree
236	-	0	3.94853 Hartree
237	-	0	3.95796 Hartree
238	-	0	3.97953 Hartree
239	-	0	4.04453 Hartree
240	-	0	4.12863 Hartree
241	-	0	4.16629 Hartree
242	-	0	4.25203 Hartree
243	-	0	4.44622 Hartree
244	-	0	4.54626 Hartree
245	-	0	4.63029 Hartree
246	-	0	4.81049 Hartree
247	-	0	4.84215 Hartree
248	-	0	5.03290 Hartree
249	-	0	5.26960 Hartree
250	-	0	5.49988 Hartree
251	-	0	5.89783 Hartree
252	-	0	6.98282 Hartree
253	-	0	7.03677 Hartree
254	-	0	7.07898 Hartree
255	-	0	7.44360 Hartree
256	-	0	7.51239 Hartree
257	-	0	23.67073 Hartree
258	-	0	23.98736 Hartree
259	-	0	24.00436 Hartree
260	-	0	24.00963 Hartree
261	-	0	24.10870 Hartree
262	-	0	24.11429 Hartree
263	-	0	24.14357 Hartree
264	-	0	50.04768 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.20523
2	O	-0.55024
3	C	0.32623
4	C	-0.29459
5	C	-0.18376
6	C	-0.23753
7	C	-0.18692
8	C	-0.24431
9	H	0.21717
10	H	0.20557
11	H	0.20601
12	H	0.20395
13	H	0.21110
14	H	0.19142
15	H	0.17057
16	H	0.17057

Natural Atomic Orbitals

Display Range		- / 264
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999985089	-10.226997885 Hartree
2	C1 Val(2s)	1.085259067	-0.204371431 Hartree
3	C1 Ryd(3s)	0.001711141	0.998749639 Hartree
4	C1 Ryd(4s)	0.000084544	13.269698761 Hartree
5	C1 Ryd(5s)	0.000007798	7.560772928 Hartree
6	C1 Val(2p)	0.949834073	-0.094775349 Hartree
7	C1 Ryd(3p)	0.001966411	0.968836985 Hartree
8	C1 Ryd(4p)	0.000225080	2.807542046 Hartree
9	C1 Ryd(5p)	0.000081285	2.301921257 Hartree
10	C1 Val(2p)	0.974156379	-0.089621469 Hartree
11	C1 Ryd(3p)	0.003213245	0.778599154 Hartree
12	C1 Ryd(4p)	0.000106108	1.180466109 Hartree
13	C1 Ryd(5p)	0.000058917	2.111290634 Hartree
14	C1 Val(2p)	1.181514550	-0.115482919 Hartree
15	C1 Ryd(3p)	0.000270965	0.719461217 Hartree
16	C1 Ryd(4p)	0.000067331	1.114168583 Hartree
17	C1 Ryd(5p)	0.000022735	2.027165083 Hartree
18	C1 Ryd(3d)	0.001673672	2.285984639 Hartree
19	C1 Ryd(4d)	0.000059694	3.026252927 Hartree
20	C1 Ryd(3d)	0.000740003	1.660927310 Hartree
21	C1 Ryd(4d)	0.000061263	2.602896480 Hartree
22	C1 Ryd(3d)	0.001773159	2.096472017 Hartree
23	C1 Ryd(4d)	0.000017678	2.814920427 Hartree
24	C1 Ryd(3d)	0.001133628	1.860270107 Hartree
25	C1 Ryd(4d)	0.000086796	2.861642917 Hartree
26	C1 Ryd(3d)	0.001075756	2.105995839 Hartree
27	C1 Ryd(4d)	0.000042261	2.960595650 Hartree
28	O2 Cor(1s)	1.999993484	-19.157744840 Hartree
29	O2 Val(2s)	1.593259523	-0.709774850 Hartree
30	O2 Ryd(3s)	0.002206010	1.812551808 Hartree
31	O2 Ryd(4s)	0.000078858	1.716548818 Hartree
32	O2 Ryd(5s)	0.000000222	49.000796086 Hartree
33	O2 Val(2p)	1.385129476	-0.291122091 Hartree
34	O2 Ryd(3p)	0.001851539	1.183470969 Hartree
35	O2 Ryd(4p)	0.000611398	1.009031209 Hartree
36	O2 Ryd(5p)	0.000005708	5.086416280 Hartree
37	O2 Val(2p)	1.703635104	-0.322116053 Hartree
38	O2 Ryd(3p)	0.003883483	0.813358233 Hartree
39	O2 Ryd(4p)	0.000379373	1.021443257 Hartree
40	O2 Ryd(5p)	0.000017735	5.151381551 Hartree
41	O2 Val(2p)	1.844512044	-0.314940940 Hartree
42	O2 Ryd(3p)	0.003836355	0.515373541 Hartree
43	O2 Ryd(4p)	0.000156833	0.885470360 Hartree
44	O2 Ryd(5p)	0.000002552	4.964210476 Hartree
45	O2 Ryd(3d)	0.003473358	2.334477840 Hartree
46	O2 Ryd(4d)	0.000044027	7.242185915 Hartree
47	O2 Ryd(3d)	0.000412027	1.829785448 Hartree
48	O2 Ryd(4d)	0.000042471	6.967391620 Hartree
49	O2 Ryd(3d)	0.002025516	1.753676819 Hartree
50	O2 Ryd(4d)	0.000016314	6.917336229 Hartree
51	O2 Ryd(3d)	0.002428864	2.129758048 Hartree
52	O2 Ryd(4d)	0.000058502	7.193663093 Hartree
53	O2 Ryd(3d)	0.002172638	1.944208544 Hartree
54	O2 Ryd(4d)	0.000004989	6.979394985 Hartree
55	C3 Cor(1s)	1.999985052	-10.235066652 Hartree
56	C3 Val(2s)	0.831368940	-0.063620870 Hartree
57	C3 Ryd(3s)	0.001014203	1.533655791 Hartree
58	C3 Ryd(4s)	0.000243088	1.562832900 Hartree
59	C3 Ryd(5s)	0.000013296	17.452275725 Hartree
60	C3 Val(2p)	0.775550435	0.004742146 Hartree
61	C3 Ryd(3p)	0.006798413	1.251041411 Hartree
62	C3 Ryd(4p)	0.000278606	1.158451073 Hartree
63	C3 Ryd(5p)	0.000135655	3.477884910 Hartree
64	C3 Val(2p)	1.068443052	-0.017868314 Hartree
65	C3 Ryd(3p)	0.005275329	1.276425648 Hartree
66	C3 Ryd(4p)	0.000443862	0.537799790 Hartree
67	C3 Ryd(5p)	0.000189306	3.125840784 Hartree
68	C3 Val(2p)	0.976776142	-0.115988220 Hartree
69	C3 Ryd(3p)	0.000792931	0.591733703 Hartree
70	C3 Ryd(4p)	0.000319125	0.302574623 Hartree
71	C3 Ryd(5p)	0.000019722	2.759586383 Hartree
72	C3 Ryd(3d)	0.001085437	2.910792634 Hartree
73	C3 Ryd(4d)	0.000347617	3.635319649 Hartree
74	C3 Ryd(3d)	0.001365276	2.243849324 Hartree
75	C3 Ryd(4d)	0.000084953	2.412770574 Hartree
76	C3 Ryd(3d)	0.000542306	2.177461508 Hartree
77	C3 Ryd(4d)	0.000036047	2.435785850 Hartree
78	C3 Ryd(3d)	0.001066340	2.856426891 Hartree
79	C3 Ryd(4d)	0.000456399	3.555743011 Hartree
80	C3 Ryd(3d)	0.000783383	2.743912373 Hartree
81	C3 Ryd(4d)	0.000352426	3.082050747 Hartree
82	C4 Cor(1s)	1.999985211	-10.173553111 Hartree
83	C4 Val(2s)	0.952621056	-0.088535348 Hartree
84	C4 Ryd(3s)	0.001176152	0.867646817 Hartree
85	C4 Ryd(4s)	0.000137209	2.061320191 Hartree
86	C4 Ryd(5s)	0.000005443	20.499314870 Hartree
87	C4 Val(2p)	1.125686975	-0.035959516 Hartree
88	C4 Ryd(3p)	0.003041713	1.109479102 Hartree
89	C4 Ryd(4p)	0.000438529	1.053174716 Hartree
90	C4 Ryd(5p)	0.000074618	3.340161559 Hartree
91	C4 Val(2p)	1.123771127	-0.034063185 Hartree
92	C4 Ryd(3p)	0.004239609	1.140535100 Hartree
93	C4 Ryd(4p)	0.000277403	0.911381144 Hartree
94	C4 Ryd(5p)	0.000068814	3.337098099 Hartree
95	C4 Val(2p)	1.075867509	-0.115631496 Hartree
96	C4 Ryd(3p)	0.001951275	0.488456365 Hartree
97	C4 Ryd(4p)	0.000500721	0.471195789 Hartree
98	C4 Ryd(5p)	0.000002982	2.659598763 Hartree
99	C4 Ryd(3d)	0.000732097	2.425947733 Hartree
100	C4 Ryd(4d)	0.000494672	3.732067496 Hartree
101	C4 Ryd(3d)	0.000303179	1.483902064 Hartree
102	C4 Ryd(4d)	0.000072182	2.983727951 Hartree
103	C4 Ryd(3d)	0.000527616	1.497245016 Hartree
104	C4 Ryd(4d)	0.000026997	2.980685662 Hartree
105	C4 Ryd(3d)	0.000991246	2.518082592 Hartree
106	C4 Ryd(4d)	0.000151330	3.747979771 Hartree
107	C4 Ryd(3d)	0.001380973	2.074926338 Hartree
108	C4 Ryd(4d)	0.000066598	3.416150871 Hartree
109	C5 Cor(1s)	1.999986153	-10.176408143 Hartree
110	C5 Val(2s)	0.952382135	-0.086529537 Hartree
111	C5 Ryd(3s)	0.001176240	1.239974208 Hartree
112	C5 Ryd(4s)	0.000021703	4.346524483 Hartree
113	C5 Ryd(5s)	0.000003379	16.543041705 Hartree
114	C5 Val(2p)	1.061746168	-0.008684390 Hartree
115	C5 Ryd(3p)	0.003769019	0.832245140 Hartree
116	C5 Ryd(4p)	0.000208948	0.923444456 Hartree
117	C5 Ryd(5p)	0.000084328	3.141136680 Hartree
118	C5 Val(2p)	1.162721481	-0.037605290 Hartree
119	C5 Ryd(3p)	0.006399772	1.264843195 Hartree
120	C5 Ryd(4p)	0.000146216	0.658458111 Hartree
121	C5 Ryd(5p)	0.000043114	3.475466378 Hartree
122	C5 Val(2p)	0.989145021	-0.106727357 Hartree
123	C5 Ryd(3p)	0.001087847	0.516333433 Hartree
124	C5 Ryd(4p)	0.000402778	0.492116595 Hartree
125	C5 Ryd(5p)	0.000002537	2.595139958 Hartree
126	C5 Ryd(3d)	0.000817716	2.470298585 Hartree
127	C5 Ryd(4d)	0.000280034	3.596908432 Hartree
128	C5 Ryd(3d)	0.000363746	1.655493405 Hartree
129	C5 Ryd(4d)	0.000068624	2.854801689 Hartree
130	C5 Ryd(3d)	0.000339710	1.615885328 Hartree
131	C5 Ryd(4d)	0.000051777	2.780453839 Hartree
132	C5 Ryd(3d)	0.000741531	2.528689080 Hartree
133	C5 Ryd(4d)	0.000421172	3.639054528 Hartree
134	C5 Ryd(3d)	0.001238515	2.130157990 Hartree
135	C5 Ryd(4d)	0.000114607	3.244980303 Hartree
136	C6 Cor(1s)	1.999986163	-10.167378915 Hartree
137	C6 Val(2s)	0.952369701	-0.080905576 Hartree
138	C6 Ryd(3s)	0.001083205	1.432819586 Hartree
139	C6 Ryd(4s)	0.000014823	7.815248510 Hartree
140	C6 Ryd(5s)	0.000004433	13.905286442 Hartree
141	C6 Val(2p)	1.167460699	-0.036559728 Hartree
142	C6 Ryd(3p)	0.005917175	1.260707397 Hartree
143	C6 Ryd(4p)	0.000303521	0.545003113 Hartree
144	C6 Ryd(5p)	0.000041221	3.548413931 Hartree
145	C6 Val(2p)	1.063084938	-0.009171190 Hartree
146	C6 Ryd(3p)	0.004078994	0.772488878 Hartree
147	C6 Ryd(4p)	0.000333398	0.982618989 Hartree
148	C6 Ryd(5p)	0.000104925	3.195101348 Hartree
149	C6 Val(2p)	1.035982207	-0.104350697 Hartree
150	C6 Ryd(3p)	0.001922283	0.495422883 Hartree
151	C6 Ryd(4p)	0.000508833	0.440480653 Hartree
152	C6 Ryd(5p)	0.000003028	2.646566726 Hartree
153	C6 Ryd(3d)	0.000918205	2.438088608 Hartree
154	C6 Ryd(4d)	0.000230233	3.588918944 Hartree
155	C6 Ryd(3d)	0.000374679	1.612156096 Hartree
156	C6 Ryd(4d)	0.000051229	2.792616439 Hartree
157	C6 Ryd(3d)	0.000262357	1.652414220 Hartree
158	C6 Ryd(4d)	0.000057228	2.854723897 Hartree
159	C6 Ryd(3d)	0.000657045	2.503084885 Hartree
160	C6 Ryd(4d)	0.000436129	3.600349536 Hartree
161	C6 Ryd(3d)	0.001238621	2.098233818 Hartree
162	C6 Ryd(4d)	0.000106718	3.231166124 Hartree
163	C7 Cor(1s)	1.999986238	-10.175136794 Hartree
164	C7 Val(2s)	0.954513741	-0.085808012 Hartree
165	C7 Ryd(3s)	0.000981490	1.261613318 Hartree
166	C7 Ryd(4s)	0.000008485	0.904933034 Hartree
167	C7 Ryd(5s)	0.000004461	20.314964489 Hartree
168	C7 Val(2p)	1.104613434	-0.019683859 Hartree
169	C7 Ryd(3p)	0.004775572	1.045594939 Hartree
170	C7 Ryd(4p)	0.000252599	0.470604737 Hartree
171	C7 Ryd(5p)	0.000085318	3.434817131 Hartree
172	C7 Val(2p)	1.122045268	-0.024848186 Hartree
173	C7 Ryd(3p)	0.005020468	1.124824346 Hartree
174	C7 Ryd(4p)	0.000204251	0.471219959 Hartree
175	C7 Ryd(5p)	0.000070443	3.516779305 Hartree
176	C7 Val(2p)	0.988261201	-0.105764029 Hartree
177	C7 Ryd(3p)	0.001081324	0.526292881 Hartree
178	C7 Ryd(4p)	0.000494788	0.342323706 Hartree
179	C7 Ryd(5p)	0.000003873	2.718026820 Hartree
180	C7 Ryd(3d)	0.000609736	2.543643377 Hartree
181	C7 Ryd(4d)	0.000518637	3.649654947 Hartree
182	C7 Ryd(3d)	0.000472659	1.615111669 Hartree
183	C7 Ryd(4d)	0.000049426	2.856704048 Hartree
184	C7 Ryd(3d)	0.000318088	1.606046606 Hartree
185	C7 Ryd(4d)	0.000055277	2.844755660 Hartree
186	C7 Ryd(3d)	0.000972274	2.420543049 Hartree
187	C7 Ryd(4d)	0.000191072	3.610821543 Hartree
188	C7 Ryd(3d)	0.001234488	2.105858487 Hartree
189	C7 Ryd(4d)	0.000097157	3.261835324 Hartree
190	C8 Cor(1s)	1.999985602	-10.169502272 Hartree
191	C8 Val(2s)	0.954423431	-0.084094478 Hartree
192	C8 Ryd(3s)	0.001303625	1.492636112 Hartree
193	C8 Ryd(4s)	0.000057426	4.079863299 Hartree
194	C8 Ryd(5s)	0.000005297	17.673129416 Hartree
195	C8 Val(2p)	1.076410154	-0.015032911 Hartree
196	C8 Ryd(3p)	0.004669290	0.987231979 Hartree
197	C8 Ryd(4p)	0.000345840	1.022901074 Hartree
198	C8 Ryd(5p)	0.000100828	3.212772205 Hartree
199	C8 Val(2p)	1.158975126	-0.043381674 Hartree
200	C8 Ryd(3p)	0.005507337	1.310472894 Hartree
201	C8 Ryd(4p)	0.000229564	0.581349505 Hartree
202	C8 Ryd(5p)	0.000056534	3.564910546 Hartree
203	C8 Val(2p)	1.035507663	-0.107420271 Hartree
204	C8 Ryd(3p)	0.001394298	0.522887242 Hartree
205	C8 Ryd(4p)	0.000442356	0.399767165 Hartree
206	C8 Ryd(5p)	0.000012488	2.684509649 Hartree
207	C8 Ryd(3d)	0.001065341	2.464809229 Hartree
208	C8 Ryd(4d)	0.000328556	3.779449813 Hartree
209	C8 Ryd(3d)	0.000263070	1.451330341 Hartree
210	C8 Ryd(4d)	0.000093526	3.047528514 Hartree
211	C8 Ryd(3d)	0.000597959	1.415933661 Hartree
212	C8 Ryd(4d)	0.000038399	2.997787950 Hartree
213	C8 Ryd(3d)	0.000594374	2.411154023 Hartree
214	C8 Ryd(4d)	0.000382672	3.751827212 Hartree
215	C8 Ryd(3d)	0.001438134	2.040898361 Hartree
216	C8 Ryd(4d)	0.000083703	3.414305451 Hartree
217	H9 Val(1s)	0.780397850	0.066486292 Hartree
218	H9 Ryd(2s)	0.001385723	0.674825334 Hartree
219	H9 Ryd(3s)	0.000188996	2.368003508 Hartree
220	H9 Ryd(2p)	0.000125913	2.261409608 Hartree
221	H9 Ryd(2p)	0.000598643	2.577129258 Hartree
222	H9 Ryd(2p)	0.000135022	1.821833899 Hartree
223	H10 Val(1s)	0.792509550	0.064623488 Hartree
224	H10 Ryd(2s)	0.000965479	0.751792798 Hartree
225	H10 Ryd(3s)	0.000104568	2.312466836 Hartree
226	H10 Ryd(2p)	0.000324012	2.386723608 Hartree
227	H10 Ryd(2p)	0.000396841	2.434178168 Hartree
228	H10 Ryd(2p)	0.000132445	1.807125848 Hartree
229	H11 Val(1s)	0.792139097	0.067097965 Hartree
230	H11 Ryd(2s)	0.000910761	0.738601195 Hartree
231	H11 Ryd(3s)	0.000098378	2.288984498 Hartree
232	H11 Ryd(2p)	0.000627094	2.601097784 Hartree
233	H11 Ryd(2p)	0.000070413	2.226570441 Hartree
234	H11 Ryd(2p)	0.000145849	1.813799880 Hartree
235	H12 Val(1s)	0.793897645	0.062057322 Hartree
236	H12 Ryd(2s)	0.001186059	0.701526014 Hartree
237	H12 Ryd(3s)	0.000105329	2.327507209 Hartree
238	H12 Ryd(2p)	0.000101894	2.236614556 Hartree
239	H12 Ryd(2p)	0.000624091	2.570167343 Hartree
240	H12 Ryd(2p)	0.000138574	1.803771281 Hartree
241	H13 Val(1s)	0.786832259	0.059798072 Hartree
242	H13 Ryd(2s)	0.001009012	0.684387030 Hartree
243	H13 Ryd(3s)	0.000156130	2.355025069 Hartree
244	H13 Ryd(2p)	0.000287124	2.397358128 Hartree
245	H13 Ryd(2p)	0.000412842	2.461489703 Hartree
246	H13 Ryd(2p)	0.000200300	1.817947902 Hartree
247	H14 Val(1s)	0.807547222	0.029201939 Hartree
248	H14 Ryd(2s)	0.000341502	0.517174545 Hartree
249	H14 Ryd(3s)	0.000020938	2.294010806 Hartree
250	H14 Ryd(2p)	0.000442264	2.551677122 Hartree
251	H14 Ryd(2p)	0.000162382	2.060369731 Hartree
252	H14 Ryd(2p)	0.000063561	1.835921500 Hartree
253	H15 Val(1s)	0.827279284	0.014654135 Hartree
254	H15 Ryd(2s)	0.001433495	0.456315340 Hartree
255	H15 Ryd(3s)	0.000056142	2.353819071 Hartree
256	H15 Ryd(2p)	0.000071670	1.948285036 Hartree
257	H15 Ryd(2p)	0.000195500	2.168105936 Hartree
258	H15 Ryd(2p)	0.000392248	2.383744408 Hartree
259	H16 Val(1s)	0.827278583	0.014653582 Hartree
260	H16 Ryd(2s)	0.001433520	0.456315580 Hartree
261	H16 Ryd(3s)	0.000056144	2.353815651 Hartree
262	H16 Ryd(2p)	0.000071671	1.948284111 Hartree
263	H16 Ryd(2p)	0.000195491	2.168087971 Hartree
264	H16 Ryd(2p)	0.000392254	2.383765769 Hartree

Natural Hybrid Orbitals

Display Range		- / 264
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999985089	-10.226997885 Hartree
2	CR(1)O2 s(100.00%)	1.999993484	-19.157744840 Hartree
3	CR(1)C3 s(100.00%)	1.999985052	-10.235066652 Hartree
4	CR(1)C4 s(100.00%)	1.999985211	-10.173553111 Hartree
5	CR(1)C5 s(100.00%)	1.999986153	-10.176408143 Hartree
6	CR(1)C6 s(100.00%)	1.999986163	-10.167378915 Hartree
7	CR(1)C7 s(100.00%)	1.999986238	-10.175136794 Hartree
8	CR(1)C8 s(100.00%)	1.999985602	-10.169502272 Hartree
9	LP(1)O2 s(38.34%)p1.61(61.55%)d0.00(0.10%)	1.963771593	-0.485103616 Hartree
10	LP(2)O2 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.846952398	-0.316583157 Hartree
11	BD(1)C1(O2) 1s(21.37%)p3.67(78.43%)d0.01(0.21%)	0.633732794	-0.041952544 Hartree
12	BD(1)O2(C1) 2s(28.20%)p2.54(71.59%)d0.01(0.21%)	1.367424084	-0.412718675 Hartree
13	BD(1)C1(H14) 1s(25.61%)p2.90(74.29%)d0.00(0.10%)	1.192796004	-0.141936024 Hartree
14	BD(1)H14(C1) 14s(99.94%)p0.00(0.06%)	0.808087819	0.030198447 Hartree
15	BD(1)C1(H15) 1s(26.57%)p2.76(73.33%)d0.00(0.10%)	1.186455116	-0.149892327 Hartree
16	BD(1)H15(C1) 15s(99.94%)p0.00(0.06%)	0.827745823	0.016870439 Hartree
17	BD(1)C1(H16) 1s(26.57%)p2.76(73.33%)d0.00(0.10%)	1.186455511	-0.149892902 Hartree
18	BD(1)H16(C1) 16s(99.94%)p0.00(0.06%)	0.827745121	0.016869905 Hartree
19	BD(1)O2(C3) 2s(33.48%)p1.98(66.31%)d0.01(0.21%)	1.362296841	-0.423819837 Hartree
20	BD(1)C3(O2) 3s(24.97%)p3.00(74.89%)d0.01(0.14%)	0.659491901	-0.004854374 Hartree
21	BD(1)C3(C4) 3s(38.15%)p1.62(61.78%)d0.00(0.07%)	1.009098259	-0.028740042 Hartree
22	BD(1)C4(C3) 4s(34.81%)p1.87(65.06%)d0.00(0.13%)	0.997880796	-0.015100219 Hartree
23	BD(2)C3(C4) 3s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.977228537	-0.116493046 Hartree
24	BD(2)C4(C3) 4s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.077103780	-0.117033739 Hartree
25	BD(1)C3(C8) 3s(36.60%)p1.73(63.33%)d0.00(0.07%)	1.011742448	-0.027163478 Hartree
26	BD(1)C8(C3) 8s(34.69%)p1.88(65.18%)d0.00(0.14%)	0.983676576	-0.009328006 Hartree
27	BD(1)C4(C5) 4s(36.65%)p1.73(63.24%)d0.00(0.11%)	1.006312195	-0.010622601 Hartree
28	BD(1)C5(C4) 5s(35.80%)p1.79(64.08%)d0.00(0.12%)	0.982864139	-0.002870995 Hartree
29	BD(1)C4(H13) 4s(28.42%)p2.52(71.53%)d0.00(0.05%)	1.204018675	-0.113722057 Hartree
30	BD(1)H13(C4) 13s(99.94%)p0.00(0.06%)	0.787347560	0.061741685 Hartree
31	BD(1)C5(C6) 5s(36.49%)p1.74(63.40%)d0.00(0.11%)	1.000812272	-0.003547562 Hartree
32	BD(1)C6(C5) 6s(35.97%)p1.78(63.91%)d0.00(0.12%)	0.993485685	0.000407793 Hartree
33	BD(2)C5(C6) 5s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.989931979	-0.107785464 Hartree
34	BD(2)C6(C5) 6s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.037268135	-0.105943062 Hartree
35	BD(1)C5(H12) 5s(27.60%)p2.62(72.36%)d0.00(0.05%)	1.200090489	-0.108527716 Hartree
36	BD(1)H12(C5) 12s(99.93%)p0.00(0.07%)	0.794450002	0.063709988 Hartree
37	BD(1)C6(C7) 6s(35.66%)p1.80(64.22%)d0.00(0.12%)	0.994654994	-0.003527102 Hartree
38	BD(1)C7(C6) 7s(36.13%)p1.76(63.76%)d0.00(0.11%)	0.999602653	-0.005608307 Hartree
39	BD(1)C6(H11) 6s(28.26%)p2.54(71.70%)d0.00(0.04%)	1.202046221	-0.104215767 Hartree
40	BD(1)H11(C6) 11s(99.94%)p0.00(0.06%)	0.792665859	0.068605514 Hartree
41	BD(1)C7(C8) 7s(35.99%)p1.78(63.89%)d0.00(0.12%)	0.987097394	0.000819766 Hartree
42	BD(1)C8(C7) 8s(36.89%)p1.71(63.00%)d0.00(0.11%)	1.002553762	-0.004081093 Hartree
43	BD(2)C7(C8) 7s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.989248246	-0.107083899 Hartree
44	BD(2)C8(C7) 8s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.036751794	-0.108719838 Hartree
45	BD(1)C7(H10) 7s(27.75%)p2.60(72.20%)d0.00(0.04%)	1.201306409	-0.107288473 Hartree
46	BD(1)H10(C7) 10s(99.93%)p0.00(0.07%)	0.793062091	0.066251562 Hartree
47	BD(1)C8(H9) 8s(28.31%)p2.53(71.65%)d0.00(0.04%)	1.210268812	-0.109996975 Hartree
48	BD(1)H9(C8) 9s(99.93%)p0.00(0.07%)	0.780939629	0.068279589 Hartree
49	RY(1)C1 s(22.93%)p2.22(50.93%)d1.14(26.15%)	0.002380976	1.509917029 Hartree
50	RY(2)C1 s(0.22%)p99.99(95.00%)d21.40(4.78%)	0.001430640	0.963095377 Hartree
51	RY(3)C1 s(0.00%)p1.00(8.26%)d11.11(91.74%)	0.001305786	1.548964675 Hartree
52	RY(4)C1 s(0.00%)p1.00(87.43%)d0.14(12.57%)	0.000246567	0.716063751 Hartree
53	RY(5)C1 s(5.57%)p8.91(49.59%)d8.06(44.84%)	0.000243881	2.775976641 Hartree
54	RY(6)C1 s(10.19%)p1.82(18.59%)d6.99(71.22%)	0.000132024	1.903744455 Hartree
55	RY(7)C1 s(0.00%)p1.00(11.87%)d7.42(88.13%)	0.000022262	1.885571299 Hartree
56	RY(8)C1 s(7.98%)p5.18(41.31%)d6.35(50.71%)	0.000016437	2.484350880 Hartree
57	RY(9)C1 s(35.37%)p1.45(51.36%)d0.38(13.27%)	0.000011333	3.738432831 Hartree
58	RY(10)C1 s(30.53%)p1.95(59.43%)d0.33(10.04%)	0.000007107	5.310064734 Hartree
59	RY(11)C1 s(7.50%)p4.06(30.48%)d8.27(62.02%)	0.000001852	3.322437080 Hartree
60	RY(12)C1 s(28.01%)p1.81(50.81%)d0.76(21.18%)	0.000002250	0.744281109 Hartree
61	RY(13)C1 s(25.19%)p1.46(36.77%)d1.51(38.05%)	0.000001091	3.196400004 Hartree
62	RY(14)C1 s(0.00%)p1.00(50.70%)d0.97(49.30%)	0.000000000	1.738655459 Hartree
63	RY(15)C1 s(0.00%)p1.00(82.21%)d0.22(17.79%)	0.000000000	1.713922321 Hartree
64	RY(16)C1 s(14.09%)p1.39(19.62%)d4.71(66.29%)	0.000000006	2.731949183 Hartree
65	RY(17)C1 s(0.00%)p1.00(12.94%)d6.73(87.06%)	0.000000000	3.220308170 Hartree
66	RY(18)C1 s(26.53%)p0.86(22.86%)d1.91(50.61%)	0.000000075	7.270899406 Hartree
67	RY(19)C1 s(0.00%)p1.00(46.72%)d1.14(53.28%)	0.000000908	2.209214792 Hartree
68	RY(20)C1 s(65.08%)p0.19(12.28%)d0.35(22.64%)	0.000000264	5.312514321 Hartree
69	RY(21)C1 s(16.30%)p2.85(46.43%)d2.29(37.27%)	0.000000635	2.475433523 Hartree
70	RY(22)C1 s(4.41%)p3.41(15.03%)d18.28(80.56%)	0.000000022	3.321856300 Hartree
71	RY(1)O2 s(13.71%)p6.11(83.71%)d0.19(2.58%)	0.004251910	0.727674211 Hartree
72	RY(2)O2 s(0.00%)p1.00(98.44%)d0.02(1.56%)	0.003832503	0.615372111 Hartree
73	RY(3)O2 s(6.88%)p10.81(74.39%)d2.72(18.73%)	0.000782182	1.372366897 Hartree
74	RY(4)O2 s(4.68%)p19.52(91.34%)d0.85(3.98%)	0.000313431	0.958608593 Hartree
75	RY(5)O2 s(4.73%)p13.92(65.89%)d6.21(29.38%)	0.000253215	1.914554563 Hartree
76	RY(6)O2 s(0.00%)p1.00(4.94%)d19.26(95.06%)	0.000147865	3.183222805 Hartree
77	RY(7)O2 s(9.27%)p1.81(16.81%)d7.97(73.91%)	0.000064024	2.862316948 Hartree
78	RY(8)O2 s(0.00%)p1.00(45.71%)d1.19(54.29%)	0.000057798	2.136310288 Hartree
79	RY(9)O2 s(70.62%)p0.33(23.43%)d0.08(5.94%)	0.000041757	1.767032914 Hartree
80	RY(10)O2 s(9.80%)p0.75(7.36%)d8.45(82.84%)	0.000024193	2.697347919 Hartree
81	RY(11)O2 s(0.00%)p1.00(44.90%)d1.23(55.10%)	0.000013548	1.322314208 Hartree
82	RY(12)O2 s(42.22%)p0.17(7.31%)d1.20(50.48%)	0.000007577	1.849502187 Hartree
83	RY(13)O2 s(26.03%)p1.20(31.28%)d1.64(42.69%)	0.000006420	1.803681781 Hartree
84	RY(14)O2 s(2.54%)p14.53(36.96%)d23.77(60.49%)	0.000001673	6.793471457 Hartree
85	RY(15)O2 s(6.50%)p11.90(77.38%)d2.48(16.12%)	0.000001464	5.022612587 Hartree
86	RY(16)O2 s(94.67%)p0.01(0.76%)d0.05(4.58%)	0.000000005	47.201812160 Hartree
87	RY(17)O2 s(0.00%)p1.00(14.67%)d5.82(85.33%)	0.000000000	4.818658498 Hartree
88	RY(18)O2 s(4.34%)p16.63(72.21%)d5.40(23.45%)	0.000000304	5.240550325 Hartree
89	RY(19)O2 s(0.00%)p1.00(1.02%)d96.70(98.98%)	0.000000000	6.727327903 Hartree
90	RY(20)O2 s(0.00%)p1.00(90.43%)d0.11(9.57%)	0.000000000	5.031681496 Hartree
91	RY(21)O2 s(0.69%)p14.58(10.07%)d99.99(89.23%)	0.000000100	6.433267634 Hartree
92	RY(22)O2 s(3.29%)p0.50(1.64%)d28.87(95.07%)	0.000000034	7.972514998 Hartree
93	RY(1)C3 s(0.33%)p99.99(95.15%)d13.58(4.51%)	0.006438398	1.378300560 Hartree
94	RY(2)C3 s(0.14%)p99.99(92.12%)d55.23(7.74%)	0.003850584	1.574973750 Hartree
95	RY(3)C3 s(46.18%)p0.23(10.48%)d0.94(43.34%)	0.001889729	1.770392432 Hartree
96	RY(4)C3 s(0.00%)p1.00(13.04%)d6.67(86.96%)	0.001603901	1.752071156 Hartree
97	RY(5)C3 s(0.00%)p1.00(9.85%)d9.15(90.15%)	0.000635326	2.023353300 Hartree
98	RY(6)C3 s(29.96%)p0.53(15.99%)d1.80(54.05%)	0.000494371	2.496633758 Hartree
99	RY(7)C3 s(0.00%)p1.00(76.69%)d0.30(23.31%)	0.000382159	1.157733017 Hartree
100	RY(8)C3 s(4.49%)p7.33(32.90%)d13.94(62.61%)	0.000336562	3.620425947 Hartree
101	RY(9)C3 s(29.28%)p0.74(21.70%)d1.67(49.02%)	0.000214333	3.020079177 Hartree
102	RY(10)C3 s(4.96%)p10.68(53.03%)d8.46(42.01%)	0.000153189	2.412183154 Hartree
103	RY(11)C3 s(0.00%)p1.00(61.62%)d0.62(38.38%)	0.000086579	1.241722661 Hartree
104	RY(12)C3 s(25.42%)p1.82(46.33%)d1.11(28.25%)	0.000080502	2.832861419 Hartree
105	RY(13)C3 s(13.65%)p2.49(33.99%)d3.84(52.36%)	0.000023341	2.556238983 Hartree
106	RY(14)C3 s(0.24%)p99.99(34.39%)d99.99(65.37%)	0.000020235	2.756324812 Hartree
107	RY(15)C3 s(21.16%)p1.82(38.46%)d1.91(40.38%)	0.000007491	1.910303820 Hartree
108	RY(16)C3 s(15.04%)p3.26(49.03%)d2.39(35.93%)	0.000002047	2.618049218 Hartree
109	RY(17)C3 s(65.11%)p0.30(19.59%)d0.23(15.30%)	0.000000892	11.533251370 Hartree
110	RY(18)C3 s(9.99%)p1.27(12.69%)d7.74(77.32%)	0.000001258	4.010975608 Hartree
111	RY(19)C3 s(0.00%)p1.00(53.96%)d0.85(46.04%)	0.000000000	2.101066579 Hartree
112	RY(20)C3 s(0.00%)p1.00(51.42%)d0.94(48.58%)	0.000000000	2.363080309 Hartree
113	RY(21)C3 s(0.00%)p1.00(33.47%)d1.99(66.53%)	0.000000000	2.285239934 Hartree
114	RY(22)C3 s(34.31%)p1.29(44.14%)d0.63(21.55%)	0.000000248	5.653470021 Hartree
115	RY(1)C4 s(0.30%)p99.99(92.47%)d24.52(7.24%)	0.004543062	1.361861390 Hartree
116	RY(2)C4 s(0.00%)p1.00(91.74%)d0.09(8.26%)	0.001500807	0.362887763 Hartree
117	RY(3)C4 s(2.06%)p45.85(94.61%)d1.61(3.33%)	0.001271517	1.703390005 Hartree
118	RY(4)C4 s(53.43%)p0.13(6.69%)d0.75(39.88%)	0.000638945	1.324204185 Hartree
119	RY(5)C4 s(0.00%)p1.00(10.56%)d8.47(89.44%)	0.000520315	1.991593759 Hartree
120	RY(6)C4 s(7.00%)p10.52(73.62%)d2.77(19.38%)	0.000281469	1.095392127 Hartree
121	RY(7)C4 s(28.74%)p0.70(20.04%)d1.78(51.23%)	0.000159130	2.187791885 Hartree
122	RY(8)C4 s(13.19%)p2.29(30.23%)d4.29(56.58%)	0.000132930	2.087028108 Hartree
123	RY(9)C4 s(0.00%)p1.00(9.79%)d9.21(90.21%)	0.000119024	0.983410897 Hartree
124	RY(10)C4 s(8.36%)p3.14(26.21%)d7.83(65.44%)	0.000039690	4.008082652 Hartree
125	RY(11)C4 s(6.04%)p7.38(44.56%)d8.18(49.40%)	0.000032033	2.159711826 Hartree
126	RY(12)C4 s(38.23%)p1.01(38.59%)d0.61(23.17%)	0.000023245	2.121770950 Hartree
127	RY(13)C4 s(11.34%)p3.17(35.98%)d4.65(52.69%)	0.000011335	2.528160587 Hartree
128	RY(14)C4 s(0.00%)p1.00(5.68%)d16.60(94.32%)	0.000008535	2.458869493 Hartree
129	RY(15)C4 s(34.82%)p1.08(37.75%)d0.79(27.43%)	0.000005516	3.558160772 Hartree
130	RY(16)C4 s(41.12%)p0.46(19.08%)d0.97(39.79%)	0.000001995	8.547723093 Hartree
131	RY(17)C4 s(5.45%)p2.96(16.10%)d14.40(78.45%)	0.000002673	4.299044543 Hartree
132	RY(18)C4 s(17.31%)p2.32(40.21%)d2.45(42.47%)	0.000000107	5.406564305 Hartree
133	RY(19)C4 s(0.00%)p1.00(76.09%)d0.31(23.91%)	0.000000000	2.467631306 Hartree
134	RY(20)C4 s(0.00%)p1.00(82.30%)d0.22(17.70%)	0.000000000	1.099190072 Hartree
135	RY(21)C4 s(0.00%)p1.00(23.88%)d3.19(76.12%)	0.000000000	3.202630611 Hartree
136	RY(22)C4 s(32.74%)p0.73(24.04%)d1.32(43.23%)	0.000000255	9.827266750 Hartree
137	RY(1)C5 s(0.07%)p99.99(93.42%)d91.75(6.51%)	0.005867657	1.348936279 Hartree
138	RY(2)C5 s(0.64%)p99.99(98.75%)d0.95(0.61%)	0.001772941	1.319771536 Hartree
139	RY(3)C5 s(0.00%)p1.00(77.32%)d0.29(22.68%)	0.001002173	0.468664100 Hartree
140	RY(4)C5 s(0.00%)p1.00(3.62%)d26.62(96.38%)	0.000499947	2.496675258 Hartree
141	RY(5)C5 s(50.41%)p0.07(3.31%)d0.92(46.27%)	0.000489564	2.013447264 Hartree
142	RY(6)C5 s(0.83%)p29.62(24.57%)d89.93(74.60%)	0.000208789	3.151393535 Hartree
143	RY(7)C5 s(2.51%)p8.82(22.17%)d29.97(75.32%)	0.000095156	2.510037074 Hartree
144	RY(8)C5 s(29.26%)p0.73(21.26%)d1.69(49.48%)	0.000041807	2.417572947 Hartree
145	RY(9)C5 s(27.93%)p1.97(54.94%)d0.61(17.14%)	0.000030162	2.164014045 Hartree
146	RY(10)C5 s(0.00%)p1.00(43.29%)d1.31(56.71%)	0.000025509	1.097688557 Hartree
147	RY(11)C5 s(58.42%)p0.49(28.34%)d0.23(13.23%)	0.000016264	1.776087946 Hartree
148	RY(12)C5 s(0.75%)p35.05(26.42%)d96.60(72.82%)	0.000013036	2.826423901 Hartree
149	RY(13)C5 s(10.35%)p2.04(21.11%)d6.62(68.53%)	0.000005736	5.027896829 Hartree
150	RY(14)C5 s(6.27%)p10.37(65.04%)d4.57(28.69%)	0.000003956	2.696697285 Hartree
151	RY(15)C5 s(8.30%)p4.08(33.84%)d6.97(57.87%)	0.000002330	3.021042876 Hartree
152	RY(16)C5 s(0.00%)p1.00(57.55%)d0.74(42.45%)	0.000002432	1.216117099 Hartree
153	RY(17)C5 s(70.55%)p0.23(16.53%)d0.18(12.92%)	0.000000438	12.563503548 Hartree
154	RY(18)C5 s(16.70%)p2.66(44.36%)d2.33(38.94%)	0.000001308	3.904337916 Hartree
155	RY(19)C5 s(0.00%)p1.00(22.39%)d3.47(77.61%)	0.000000000	1.405224230 Hartree
156	RY(20)C5 s(0.00%)p1.00(0.14%)d99.99(99.86%)	0.000000000	3.326719141 Hartree
157	RY(21)C5 s(0.00%)p1.00(95.73%)d0.04(4.27%)	0.000000000	2.500194062 Hartree
158	RY(22)C5 s(17.11%)p2.70(46.11%)d2.15(36.78%)	0.000000034	3.276187254 Hartree
159	RY(1)C6 s(0.24%)p99.99(92.95%)d28.02(6.80%)	0.005588196	1.394094857 Hartree
160	RY(2)C6 s(0.07%)p99.99(99.44%)d7.46(0.49%)	0.001718431	1.380571252 Hartree
161	RY(3)C6 s(0.00%)p1.00(83.47%)d0.20(16.53%)	0.001522579	0.395169813 Hartree
162	RY(4)C6 s(45.02%)p0.06(2.56%)d1.16(52.42%)	0.000423461	2.195704767 Hartree
163	RY(5)C6 s(0.00%)p1.00(0.07%)d99.99(99.93%)	0.000367995	2.660946036 Hartree
164	RY(6)C6 s(0.53%)p94.04(50.05%)d92.87(49.42%)	0.000269230	2.144085259 Hartree
165	RY(7)C6 s(7.85%)p3.04(23.88%)d8.69(68.26%)	0.000091901	3.535122326 Hartree
166	RY(8)C6 s(37.68%)p0.36(13.62%)d1.29(48.70%)	0.000041507	2.493595141 Hartree
167	RY(9)C6 s(4.15%)p16.80(69.70%)d6.31(26.16%)	0.000033482	2.040259097 Hartree
168	RY(10)C6 s(48.10%)p0.91(43.58%)d0.17(8.33%)	0.000012062	2.693101943 Hartree
169	RY(11)C6 s(0.16%)p51.48(8.38%)d99.99(91.46%)	0.000009912	2.606652706 Hartree
170	RY(12)C6 s(16.85%)p3.32(55.91%)d1.62(27.24%)	0.000005614	3.769131162 Hartree
171	RY(13)C6 s(0.00%)p1.00(61.54%)d0.63(38.46%)	0.000002511	0.811146249 Hartree
172	RY(14)C6 s(30.96%)p1.23(38.22%)d1.00(30.82%)	0.000001980	1.631675766 Hartree
173	RY(15)C6 s(0.00%)p1.00(99.65%)d0.00(0.35%)	0.000000000	2.790256241 Hartree
174	RY(16)C6 s(0.00%)p1.00(39.60%)d1.53(60.40%)	0.000000000	1.162254089 Hartree
175	RY(17)C6 s(0.00%)p1.00(9.47%)d9.56(90.53%)	0.000000000	2.894789903 Hartree
176	RY(18)C6 s(0.00%)p1.00(6.24%)d15.02(93.76%)	0.000000624	1.781410978 Hartree
177	RY(19)C6 s(4.14%)p5.40(22.34%)d17.77(73.52%)	0.000000995	3.009676349 Hartree
178	RY(20)C6 s(12.35%)p2.01(24.78%)d5.09(62.87%)	0.000000078	3.413110407 Hartree
179	RY(21)C6 s(76.05%)p0.10(7.74%)d0.21(16.21%)	0.000000048	13.957861337 Hartree
180	RY(22)C6 s(15.95%)p2.95(47.02%)d2.32(37.03%)	0.000000189	4.633586289 Hartree
181	RY(1)C7 s(0.07%)p99.99(93.02%)d97.01(6.91%)	0.005581874	1.382427648 Hartree
182	RY(2)C7 s(0.01%)p99.99(99.58%)d29.33(0.41%)	0.001684045	1.351358685 Hartree
183	RY(3)C7 s(0.00%)p1.00(78.13%)d0.28(21.87%)	0.000865781	0.458918026 Hartree
184	RY(4)C7 s(0.00%)p1.00(2.88%)d33.75(97.12%)	0.000568235	2.177176458 Hartree
185	RY(5)C7 s(46.72%)p0.08(3.91%)d1.06(49.38%)	0.000474076	2.082607338 Hartree
186	RY(6)C7 s(0.06%)p99.99(40.86%)d99.99(59.09%)	0.000257979	2.580726726 Hartree
187	RY(7)C7 s(3.63%)p5.28(19.17%)d21.25(77.20%)	0.000083042	2.514609734 Hartree
188	RY(8)C7 s(0.00%)p1.00(47.61%)d1.10(52.39%)	0.000053931	1.482143930 Hartree
189	RY(9)C7 s(42.42%)p0.08(3.55%)d1.27(54.03%)	0.000045837	1.602000266 Hartree
190	RY(10)C7 s(1.14%)p68.37(77.83%)d18.48(21.03%)	0.000032357	1.578970286 Hartree
191	RY(11)C7 s(2.91%)p11.32(32.91%)d22.08(64.18%)	0.000016672	3.359181711 Hartree
192	RY(12)C7 s(28.40%)p0.47(13.40%)d2.05(58.20%)	0.000008344	2.596123339 Hartree
193	RY(13)C7 s(28.03%)p2.04(57.20%)d0.53(14.78%)	0.000003893	6.484412023 Hartree
194	RY(14)C7 s(5.44%)p6.76(36.79%)d10.62(57.78%)	0.000002761	3.491130592 Hartree
195	RY(15)C7 s(0.00%)p1.00(97.63%)d0.02(2.37%)	0.000000000	2.776141978 Hartree
196	RY(16)C7 s(60.77%)p0.19(11.32%)d0.46(27.92%)	0.000000126	3.041590372 Hartree
197	RY(17)C7 s(12.67%)p3.39(43.00%)d3.50(44.33%)	0.000000762	3.915529353 Hartree
198	RY(18)C7 s(42.41%)p0.56(23.87%)d0.79(33.72%)	0.000000611	8.052012100 Hartree
199	RY(19)C7 s(0.00%)p1.00(8.74%)d10.45(91.26%)	0.000000000	2.454358333 Hartree
200	RY(20)C7 s(0.00%)p1.00(2.29%)d42.76(97.71%)	0.000000000	2.426248905 Hartree
201	RY(21)C7 s(25.44%)p1.72(43.77%)d1.21(30.78%)	0.000000060	6.086764727 Hartree
202	RY(22)C7 s(0.00%)p1.00(62.77%)d0.59(37.23%)	0.000000443	0.735593671 Hartree
203	RY(1)C8 s(0.07%)p99.99(93.39%)d91.91(6.54%)	0.005852098	1.397134716 Hartree
204	RY(2)C8 s(0.71%)p99.99(96.41%)d4.08(2.89%)	0.002284666	1.145103329 Hartree
205	RY(3)C8 s(0.00%)p1.00(81.64%)d0.22(18.36%)	0.001042929	0.443096957 Hartree
206	RY(4)C8 s(52.36%)p0.08(4.08%)d0.83(43.56%)	0.000651271	2.173552123 Hartree
207	RY(5)C8 s(0.00%)p1.00(11.12%)d8.00(88.88%)	0.000408861	2.354626382 Hartree
208	RY(6)C8 s(2.45%)p26.11(64.07%)d13.65(33.48%)	0.000316109	1.549853398 Hartree
209	RY(7)C8 s(2.16%)p19.37(41.76%)d26.02(56.08%)	0.000198341	3.398060795 Hartree
210	RY(8)C8 s(0.00%)p1.00(34.16%)d1.93(65.84%)	0.000141946	1.011280796 Hartree
211	RY(9)C8 s(38.59%)p0.88(33.80%)d0.72(27.61%)	0.000073896	3.062318460 Hartree
212	RY(10)C8 s(59.45%)p0.26(15.62%)d0.42(24.93%)	0.000032368	1.603048073 Hartree
213	RY(11)C8 s(6.92%)p6.97(48.18%)d6.49(44.90%)	0.000024502	2.228479904 Hartree
214	RY(12)C8 s(12.84%)p2.24(28.82%)d4.54(58.34%)	0.000023394	4.426409918 Hartree
215	RY(13)C8 s(10.51%)p4.85(51.01%)d3.66(38.48%)	0.000014978	1.433477361 Hartree
216	RY(14)C8 s(3.21%)p21.51(68.94%)d8.69(27.86%)	0.000004228	1.530120795 Hartree
217	RY(15)C8 s(13.52%)p2.00(27.09%)d4.39(59.39%)	0.000004228	2.741706673 Hartree
218	RY(16)C8 s(5.28%)p2.09(11.05%)d15.85(83.67%)	0.000001783	3.620112031 Hartree
219	RY(17)C8 s(37.90%)p1.01(38.18%)d0.63(23.91%)	0.000000321	10.052124852 Hartree
220	RY(18)C8 s(3.74%)p13.25(49.55%)d12.49(46.71%)	0.000000089	3.132993505 Hartree
221	RY(19)C8 s(50.42%)p0.20(10.17%)d0.78(39.42%)	0.000000038	9.427601340 Hartree
222	RY(20)C8 s(0.00%)p1.00(11.86%)d7.43(88.14%)	0.000000000	2.146074715 Hartree
223	RY(21)C8 s(0.00%)p1.00(12.87%)d6.77(87.13%)	0.000000000	3.114830546 Hartree
224	RY(22)C8 s(0.00%)p1.00(66.45%)d0.50(33.55%)	0.000000000	2.297645550 Hartree
225	RY(1)H9 s(97.66%)p0.02(2.34%)	0.001417452	0.735365389 Hartree
226	RY(2)H9 s(69.63%)p0.44(30.37%)	0.000263798	2.657733026 Hartree
227	RY(3)H9 s(0.00%)p1.00(100.00%)	0.000135022	1.821833899 Hartree
228	RY(4)H9 s(0.29%)p99.99(99.71%)	0.000049140	2.219063053 Hartree
229	RY(5)H9 s(32.49%)p2.08(67.51%)	0.000027105	2.267412944 Hartree
230	RY(1)H10 s(94.18%)p0.06(5.82%)	0.001020792	0.930873259 Hartree
231	RY(2)H10 s(66.16%)p0.51(33.84%)	0.000152458	2.479470130 Hartree
232	RY(3)H10 s(0.00%)p1.00(100.00%)	0.000132445	1.807125848 Hartree
233	RY(4)H10 s(0.37%)p99.99(99.63%)	0.000042703	2.203761078 Hartree
234	RY(5)H10 s(39.35%)p1.54(60.65%)	0.000022406	2.269428868 Hartree
235	RY(1)H11 s(92.43%)p0.08(7.57%)	0.000980221	0.965449384 Hartree
236	RY(2)H11 s(0.00%)p1.00(100.00%)	0.000145849	1.813799880 Hartree
237	RY(3)H11 s(69.44%)p0.44(30.56%)	0.000138766	2.416280424 Hartree
238	RY(4)H11 s(0.09%)p99.99(99.91%)	0.000040618	2.207059361 Hartree
239	RY(5)H11 s(38.10%)p1.62(61.90%)	0.000020278	2.264957200 Hartree
240	RY(1)H12 s(95.09%)p0.05(4.91%)	0.001243966	0.859145775 Hartree
241	RY(2)H12 s(65.36%)p0.53(34.64%)	0.000154659	2.522951737 Hartree
242	RY(3)H12 s(0.00%)p1.00(100.00%)	0.000138574	1.803771282 Hartree
243	RY(4)H12 s(0.19%)p99.99(99.81%)	0.000044246	2.200581829 Hartree
244	RY(5)H12 s(39.43%)p1.54(60.57%)	0.000022146	2.251483116 Hartree
245	RY(1)H13 s(97.93%)p0.02(2.07%)	0.001028940	0.750775364 Hartree
246	RY(2)H13 s(61.47%)p0.63(38.53%)	0.000235939	2.663224688 Hartree
247	RY(3)H13 s(0.00%)p1.00(100.00%)	0.000200300	1.817947902 Hartree
248	RY(4)H13 s(0.37%)p99.99(99.63%)	0.000049043	2.221893467 Hartree
249	RY(5)H13 s(40.30%)p1.48(59.70%)	0.000035885	2.260422798 Hartree
250	RY(1)H14 s(99.31%)p0.01(0.69%)	0.000343777	0.543681715 Hartree
251	RY(2)H14 s(0.00%)p1.00(100.00%)	0.000063561	1.835921551 Hartree
252	RY(3)H14 s(7.37%)p12.57(92.63%)	0.000061707	2.270013742 Hartree
253	RY(4)H14 s(92.24%)p0.08(7.76%)	0.000018198	2.404143743 Hartree
254	RY(5)H14 s(1.15%)p86.29(98.85%)	0.000002807	2.204396446 Hartree
255	RY(1)H15 s(99.41%)p0.01(0.59%)	0.001456264	0.465664407 Hartree
256	RY(2)H15 s(33.94%)p1.95(66.06%)	0.000099219	2.102931060 Hartree
257	RY(3)H15 s(8.51%)p10.75(91.49%)	0.000068493	2.270125907 Hartree
258	RY(4)H15 s(29.10%)p2.44(70.90%)	0.000042441	2.217354430 Hartree
259	RY(5)H15 s(29.09%)p2.44(70.91%)	0.000016100	2.251977682 Hartree
260	RY(1)H16 s(99.41%)p0.01(0.59%)	0.001456289	0.465663508 Hartree
261	RY(2)H16 s(33.94%)p1.95(66.06%)	0.000099220	2.102940108 Hartree
262	RY(3)H16 s(8.51%)p10.75(91.49%)	0.000068492	2.270106185 Hartree
263	RY(4)H16 s(29.10%)p2.44(70.90%)	0.000042442	2.217352979 Hartree
264	RY(5)H16 s(29.09%)p2.44(70.91%)	0.000016100	2.251989979 Hartree

Natural Bond Orbitals

Display Range		- / 264
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999985089	-10.226997885 Hartree
2	CR(1)O2	2	1.999993484	-19.157744840 Hartree
3	CR(1)C3	3	1.999985052	-10.235066652 Hartree
4	CR(1)C4	4	1.999985211	-10.173553111 Hartree
5	CR(1)C5	5	1.999986153	-10.176408143 Hartree
6	CR(1)C6	6	1.999986163	-10.167378915 Hartree
7	CR(1)C7	7	1.999986238	-10.175136794 Hartree
8	CR(1)C8	8	1.999985602	-10.169502272 Hartree
9	LP(1)O2	9	1.963771593	-0.485103616 Hartree
10	LP(2)O2	10	1.846952398	-0.316583157 Hartree
11	BD(1)C1-O2	11, 12	1.992540859	-0.736035186 Hartree
12	BD(1)C1-H14	13, 14	1.991737335	-0.501528177 Hartree
13	BD(1)C1-H15	15, 16	1.994677634	-0.504466908 Hartree
14	BD(1)C1-H16	17, 18	1.994677621	-0.504466734 Hartree
15	BD(1)O2-C3	19, 20	1.991745374	-0.794530925 Hartree
16	BD(1)C3-C4	21, 22	1.978483062	-0.608643635 Hartree
17	BD(2)C3-C4	23, 24	1.665638277	-0.259116276 Hartree
18	BD(1)C3-C8	25, 26	1.973060190	-0.599246606 Hartree
19	BD(1)C4-C5	27, 28	1.975093558	-0.589993950 Hartree
20	BD(1)C4-H13	29, 30	1.977254747	-0.488622399 Hartree
21	BD(1)C5-C6	31, 32	1.979258769	-0.589610259 Hartree
22	BD(2)C5-C6	33, 34	1.690678760	-0.248393088 Hartree
23	BD(1)C5-H12	35, 36	1.980553896	-0.480430204 Hartree
24	BD(1)C6-C7	37, 38	1.978799115	-0.585662845 Hartree
25	BD(1)C6-H11	39, 40	1.980694479	-0.477002472 Hartree
26	BD(1)C7-C8	41, 42	1.976797962	-0.592285782 Hartree
27	BD(2)C7-C8	43, 44	1.704423604	-0.250648672 Hartree
28	BD(1)C7-H10	45, 46	1.980603754	-0.479646580 Hartree
29	BD(1)C8-H9	47, 48	1.977973283	-0.477960159 Hartree
30	BD*(1)C1-O2		0.008616018	0.281363967 Hartree
31	BD*(1)C1-H14		0.009146488	0.389790600 Hartree
32	BD*(1)C1-H15		0.019523304	0.371445020 Hartree
33	BD*(1)C1-H16		0.019523011	0.371443737 Hartree
34	BD*(1)O2-C3		0.030043368	0.365856714 Hartree
35	BD*(1)C3-C4		0.028495993	0.564803374 Hartree
36	BD*(2)C3-C4		0.388694040	0.025589492 Hartree
37	BD*(1)C3-C8		0.022358834	0.562755122 Hartree
38	BD*(1)C4-C5		0.014082776	0.576500354 Hartree
39	BD*(1)C4-H13		0.014111488	0.436642027 Hartree
40	BD*(1)C5-C6		0.015039188	0.586470490 Hartree
41	BD*(2)C5-C6		0.336521355	0.034664563 Hartree
42	BD*(1)C5-H12		0.013986595	0.435612475 Hartree
43	BD*(1)C6-C7		0.015458531	0.576527436 Hartree
44	BD*(1)C6-H11		0.014017602	0.441392219 Hartree
45	BD*(1)C7-C8		0.012853194	0.589024456 Hartree
46	BD*(2)C7-C8		0.321576436	0.034844935 Hartree
47	BD*(1)C7-H10		0.013764747	0.438609670 Hartree
48	BD*(1)C8-H9		0.013235158	0.436242773 Hartree
49	RY(1)C1	49	0.002380976	1.509917029 Hartree
50	RY(2)C1	50	0.001430640	0.963095377 Hartree
51	RY(3)C1	51	0.001305786	1.548964675 Hartree
52	RY(4)C1	52	0.000246567	0.716063751 Hartree
53	RY(5)C1	53	0.000243881	2.775976641 Hartree
54	RY(6)C1	54	0.000132024	1.903744455 Hartree
55	RY(7)C1	55	0.000022262	1.885571299 Hartree
56	RY(8)C1	56	0.000016437	2.484350880 Hartree
57	RY(9)C1	57	0.000011333	3.738432831 Hartree
58	RY(10)C1	58	0.000007107	5.310064734 Hartree
59	RY(11)C1	59	0.000001852	3.322437080 Hartree
60	RY(12)C1	60	0.000002250	0.744281109 Hartree
61	RY(13)C1	61	0.000001091	3.196400004 Hartree
62	RY(14)C1	62	0.000000000	1.738655459 Hartree
63	RY(15)C1	63	0.000000000	1.713922321 Hartree
64	RY(16)C1	64	0.000000006	2.731949183 Hartree
65	RY(17)C1	65	0.000000000	3.220308170 Hartree
66	RY(18)C1	66	0.000000075	7.270899406 Hartree
67	RY(19)C1	67	0.000000908	2.209214792 Hartree
68	RY(20)C1	68	0.000000264	5.312514321 Hartree
69	RY(21)C1	69	0.000000635	2.475433523 Hartree
70	RY(22)C1	70	0.000000022	3.321856300 Hartree
71	RY(1)O2	71	0.004251910	0.727674211 Hartree
72	RY(2)O2	72	0.003832503	0.615372111 Hartree
73	RY(3)O2	73	0.000782182	1.372366897 Hartree
74	RY(4)O2	74	0.000313431	0.958608593 Hartree
75	RY(5)O2	75	0.000253215	1.914554563 Hartree
76	RY(6)O2	76	0.000147865	3.183222805 Hartree
77	RY(7)O2	77	0.000064024	2.862316948 Hartree
78	RY(8)O2	78	0.000057798	2.136310288 Hartree
79	RY(9)O2	79	0.000041757	1.767032914 Hartree
80	RY(10)O2	80	0.000024193	2.697347919 Hartree
81	RY(11)O2	81	0.000013548	1.322314208 Hartree
82	RY(12)O2	82	0.000007577	1.849502187 Hartree
83	RY(13)O2	83	0.000006420	1.803681781 Hartree
84	RY(14)O2	84	0.000001673	6.793471457 Hartree
85	RY(15)O2	85	0.000001464	5.022612587 Hartree
86	RY(16)O2	86	0.000000005	47.201812160 Hartree
87	RY(17)O2	87	0.000000000	4.818658498 Hartree
88	RY(18)O2	88	0.000000304	5.240550325 Hartree
89	RY(19)O2	89	0.000000000	6.727327903 Hartree
90	RY(20)O2	90	0.000000000	5.031681496 Hartree
91	RY(21)O2	91	0.000000100	6.433267634 Hartree
92	RY(22)O2	92	0.000000034	7.972514998 Hartree
93	RY(1)C3	93	0.006438398	1.378300560 Hartree
94	RY(2)C3	94	0.003850584	1.574973750 Hartree
95	RY(3)C3	95	0.001889729	1.770392432 Hartree
96	RY(4)C3	96	0.001603901	1.752071156 Hartree
97	RY(5)C3	97	0.000635326	2.023353300 Hartree
98	RY(6)C3	98	0.000494371	2.496633758 Hartree
99	RY(7)C3	99	0.000382159	1.157733017 Hartree
100	RY(8)C3	100	0.000336562	3.620425947 Hartree
101	RY(9)C3	101	0.000214333	3.020079177 Hartree
102	RY(10)C3	102	0.000153189	2.412183154 Hartree
103	RY(11)C3	103	0.000086579	1.241722661 Hartree
104	RY(12)C3	104	0.000080502	2.832861419 Hartree
105	RY(13)C3	105	0.000023341	2.556238983 Hartree
106	RY(14)C3	106	0.000020235	2.756324812 Hartree
107	RY(15)C3	107	0.000007491	1.910303820 Hartree
108	RY(16)C3	108	0.000002047	2.618049218 Hartree
109	RY(17)C3	109	0.000000892	11.533251370 Hartree
110	RY(18)C3	110	0.000001258	4.010975608 Hartree
111	RY(19)C3	111	0.000000000	2.101066579 Hartree
112	RY(20)C3	112	0.000000000	2.363080309 Hartree
113	RY(21)C3	113	0.000000000	2.285239934 Hartree
114	RY(22)C3	114	0.000000248	5.653470021 Hartree
115	RY(1)C4	115	0.004543062	1.361861390 Hartree
116	RY(2)C4	116	0.001500807	0.362887763 Hartree
117	RY(3)C4	117	0.001271517	1.703390005 Hartree
118	RY(4)C4	118	0.000638945	1.324204185 Hartree
119	RY(5)C4	119	0.000520315	1.991593759 Hartree
120	RY(6)C4	120	0.000281469	1.095392127 Hartree
121	RY(7)C4	121	0.000159130	2.187791885 Hartree
122	RY(8)C4	122	0.000132930	2.087028108 Hartree
123	RY(9)C4	123	0.000119024	0.983410897 Hartree
124	RY(10)C4	124	0.000039690	4.008082652 Hartree
125	RY(11)C4	125	0.000032033	2.159711826 Hartree
126	RY(12)C4	126	0.000023245	2.121770950 Hartree
127	RY(13)C4	127	0.000011335	2.528160587 Hartree
128	RY(14)C4	128	0.000008535	2.458869493 Hartree
129	RY(15)C4	129	0.000005516	3.558160772 Hartree
130	RY(16)C4	130	0.000001995	8.547723093 Hartree
131	RY(17)C4	131	0.000002673	4.299044543 Hartree
132	RY(18)C4	132	0.000000107	5.406564305 Hartree
133	RY(19)C4	133	0.000000000	2.467631306 Hartree
134	RY(20)C4	134	0.000000000	1.099190072 Hartree
135	RY(21)C4	135	0.000000000	3.202630611 Hartree
136	RY(22)C4	136	0.000000255	9.827266750 Hartree
137	RY(1)C5	137	0.005867657	1.348936279 Hartree
138	RY(2)C5	138	0.001772941	1.319771536 Hartree
139	RY(3)C5	139	0.001002173	0.468664100 Hartree
140	RY(4)C5	140	0.000499947	2.496675258 Hartree
141	RY(5)C5	141	0.000489564	2.013447264 Hartree
142	RY(6)C5	142	0.000208789	3.151393535 Hartree
143	RY(7)C5	143	0.000095156	2.510037074 Hartree
144	RY(8)C5	144	0.000041807	2.417572947 Hartree
145	RY(9)C5	145	0.000030162	2.164014045 Hartree
146	RY(10)C5	146	0.000025509	1.097688557 Hartree
147	RY(11)C5	147	0.000016264	1.776087946 Hartree
148	RY(12)C5	148	0.000013036	2.826423901 Hartree
149	RY(13)C5	149	0.000005736	5.027896829 Hartree
150	RY(14)C5	150	0.000003956	2.696697285 Hartree
151	RY(15)C5	151	0.000002330	3.021042876 Hartree
152	RY(16)C5	152	0.000002432	1.216117099 Hartree
153	RY(17)C5	153	0.000000438	12.563503548 Hartree
154	RY(18)C5	154	0.000001308	3.904337916 Hartree
155	RY(19)C5	155	0.000000000	1.405224230 Hartree
156	RY(20)C5	156	0.000000000	3.326719141 Hartree
157	RY(21)C5	157	0.000000000	2.500194062 Hartree
158	RY(22)C5	158	0.000000034	3.276187254 Hartree
159	RY(1)C6	159	0.005588196	1.394094857 Hartree
160	RY(2)C6	160	0.001718431	1.380571252 Hartree
161	RY(3)C6	161	0.001522579	0.395169813 Hartree
162	RY(4)C6	162	0.000423461	2.195704767 Hartree
163	RY(5)C6	163	0.000367995	2.660946036 Hartree
164	RY(6)C6	164	0.000269230	2.144085259 Hartree
165	RY(7)C6	165	0.000091901	3.535122326 Hartree
166	RY(8)C6	166	0.000041507	2.493595141 Hartree
167	RY(9)C6	167	0.000033482	2.040259097 Hartree
168	RY(10)C6	168	0.000012062	2.693101943 Hartree
169	RY(11)C6	169	0.000009912	2.606652706 Hartree
170	RY(12)C6	170	0.000005614	3.769131162 Hartree
171	RY(13)C6	171	0.000002511	0.811146249 Hartree
172	RY(14)C6	172	0.000001980	1.631675766 Hartree
173	RY(15)C6	173	0.000000000	2.790256241 Hartree
174	RY(16)C6	174	0.000000000	1.162254089 Hartree
175	RY(17)C6	175	0.000000000	2.894789903 Hartree
176	RY(18)C6	176	0.000000624	1.781410978 Hartree
177	RY(19)C6	177	0.000000995	3.009676349 Hartree
178	RY(20)C6	178	0.000000078	3.413110407 Hartree
179	RY(21)C6	179	0.000000048	13.957861337 Hartree
180	RY(22)C6	180	0.000000189	4.633586289 Hartree
181	RY(1)C7	181	0.005581874	1.382427648 Hartree
182	RY(2)C7	182	0.001684045	1.351358685 Hartree
183	RY(3)C7	183	0.000865781	0.458918026 Hartree
184	RY(4)C7	184	0.000568235	2.177176458 Hartree
185	RY(5)C7	185	0.000474076	2.082607338 Hartree
186	RY(6)C7	186	0.000257979	2.580726726 Hartree
187	RY(7)C7	187	0.000083042	2.514609734 Hartree
188	RY(8)C7	188	0.000053931	1.482143930 Hartree
189	RY(9)C7	189	0.000045837	1.602000266 Hartree
190	RY(10)C7	190	0.000032357	1.578970286 Hartree
191	RY(11)C7	191	0.000016672	3.359181711 Hartree
192	RY(12)C7	192	0.000008344	2.596123339 Hartree
193	RY(13)C7	193	0.000003893	6.484412023 Hartree
194	RY(14)C7	194	0.000002761	3.491130592 Hartree
195	RY(15)C7	195	0.000000000	2.776141978 Hartree
196	RY(16)C7	196	0.000000126	3.041590372 Hartree
197	RY(17)C7	197	0.000000762	3.915529353 Hartree
198	RY(18)C7	198	0.000000611	8.052012100 Hartree
199	RY(19)C7	199	0.000000000	2.454358333 Hartree
200	RY(20)C7	200	0.000000000	2.426248905 Hartree
201	RY(21)C7	201	0.000000060	6.086764727 Hartree
202	RY(22)C7	202	0.000000443	0.735593671 Hartree
203	RY(1)C8	203	0.005852098	1.397134716 Hartree
204	RY(2)C8	204	0.002284666	1.145103329 Hartree
205	RY(3)C8	205	0.001042929	0.443096957 Hartree
206	RY(4)C8	206	0.000651271	2.173552123 Hartree
207	RY(5)C8	207	0.000408861	2.354626382 Hartree
208	RY(6)C8	208	0.000316109	1.549853398 Hartree
209	RY(7)C8	209	0.000198341	3.398060795 Hartree
210	RY(8)C8	210	0.000141946	1.011280796 Hartree
211	RY(9)C8	211	0.000073896	3.062318460 Hartree
212	RY(10)C8	212	0.000032368	1.603048073 Hartree
213	RY(11)C8	213	0.000024502	2.228479904 Hartree
214	RY(12)C8	214	0.000023394	4.426409918 Hartree
215	RY(13)C8	215	0.000014978	1.433477361 Hartree
216	RY(14)C8	216	0.000004228	1.530120795 Hartree
217	RY(15)C8	217	0.000004228	2.741706673 Hartree
218	RY(16)C8	218	0.000001783	3.620112031 Hartree
219	RY(17)C8	219	0.000000321	10.052124852 Hartree
220	RY(18)C8	220	0.000000089	3.132993505 Hartree
221	RY(19)C8	221	0.000000038	9.427601340 Hartree
222	RY(20)C8	222	0.000000000	2.146074715 Hartree
223	RY(21)C8	223	0.000000000	3.114830546 Hartree
224	RY(22)C8	224	0.000000000	2.297645550 Hartree
225	RY(1)H9	225	0.001417452	0.735365389 Hartree
226	RY(2)H9	226	0.000263798	2.657733026 Hartree
227	RY(3)H9	227	0.000135022	1.821833899 Hartree
228	RY(4)H9	228	0.000049140	2.219063053 Hartree
229	RY(5)H9	229	0.000027105	2.267412944 Hartree
230	RY(1)H10	230	0.001020792	0.930873259 Hartree
231	RY(2)H10	231	0.000152458	2.479470130 Hartree
232	RY(3)H10	232	0.000132445	1.807125848 Hartree
233	RY(4)H10	233	0.000042703	2.203761078 Hartree
234	RY(5)H10	234	0.000022406	2.269428868 Hartree
235	RY(1)H11	235	0.000980221	0.965449384 Hartree
236	RY(2)H11	236	0.000145849	1.813799880 Hartree
237	RY(3)H11	237	0.000138766	2.416280424 Hartree
238	RY(4)H11	238	0.000040618	2.207059361 Hartree
239	RY(5)H11	239	0.000020278	2.264957200 Hartree
240	RY(1)H12	240	0.001243966	0.859145775 Hartree
241	RY(2)H12	241	0.000154659	2.522951737 Hartree
242	RY(3)H12	242	0.000138574	1.803771282 Hartree
243	RY(4)H12	243	0.000044246	2.200581829 Hartree
244	RY(5)H12	244	0.000022146	2.251483116 Hartree
245	RY(1)H13	245	0.001028940	0.750775364 Hartree
246	RY(2)H13	246	0.000235939	2.663224688 Hartree
247	RY(3)H13	247	0.000200300	1.817947902 Hartree
248	RY(4)H13	248	0.000049043	2.221893467 Hartree
249	RY(5)H13	249	0.000035885	2.260422798 Hartree
250	RY(1)H14	250	0.000343777	0.543681715 Hartree
251	RY(2)H14	251	0.000063561	1.835921551 Hartree
252	RY(3)H14	252	0.000061707	2.270013742 Hartree
253	RY(4)H14	253	0.000018198	2.404143743 Hartree
254	RY(5)H14	254	0.000002807	2.204396446 Hartree
255	RY(1)H15	255	0.001456264	0.465664407 Hartree
256	RY(2)H15	256	0.000099219	2.102931060 Hartree
257	RY(3)H15	257	0.000068493	2.270125907 Hartree
258	RY(4)H15	258	0.000042441	2.217354430 Hartree
259	RY(5)H15	259	0.000016100	2.251977682 Hartree
260	RY(1)H16	260	0.001456289	0.465663508 Hartree
261	RY(2)H16	261	0.000099220	2.102940108 Hartree
262	RY(3)H16	262	0.000068492	2.270106185 Hartree
263	RY(4)H16	263	0.000042442	2.217352979 Hartree
264	RY(5)H16	264	0.000016100	2.251989979 Hartree

Quote

... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE

WebMO Job Summary

200460: Anisole 180, 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