WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₇H₇(2)
Symmetry	C2V
Basis	6-31G(d)
UB3LYP Energy	-270.915143324 Hartree
Dipole Moment	0.1336 Debye
Server	batch (294463)
CPU time	16.8 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	5.5319939	0.18452745399
b	2.6969264	0.08995978144
c	1.8130423	0.06047658144

Partial Charges

Atom	Symbol	Charge
1	C	-0.124599
2	C	-0.135168
3	C	-0.124599
4	C	-0.186545
5	C	0.230012
6	C	-0.186545
7	H	0.126569
8	C	-0.408166
9	H	0.145993
10	H	0.145993
11	H	0.126569
12	H	0.130150
13	H	0.130186
14	H	0.130150

Molecular Orbitals

Display Range		- / 238
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	1	-10.19653 Hartree
2	A1	1	-10.19096 Hartree
3	A1	1	-10.19065 Hartree
4	B2	1	-10.19016 Hartree
5	A1	1	-10.19014 Hartree
6	B2	1	-10.18802 Hartree
7	A1	1	-10.18798 Hartree
8	A1	1	-0.85312 Hartree
9	A1	1	-0.77167 Hartree
10	B2	1	-0.74442 Hartree
11	A1	1	-0.67444 Hartree
12	B2	1	-0.60216 Hartree
13	A1	1	-0.57752 Hartree
14	A1	1	-0.50858 Hartree
15	B2	1	-0.46275 Hartree
16	A1	1	-0.46037 Hartree
17	B2	1	-0.41930 Hartree
18	A1	1	-0.41365 Hartree
19	B2	1	-0.39362 Hartree
20	B1	1	-0.37247 Hartree
21	A1	1	-0.35151 Hartree
22	B2	1	-0.33469 Hartree
23	B1	1	-0.28968 Hartree
24	A2	1	-0.25539 Hartree
25	B1	1	-0.17906 Hartree
26	A2	0	0.00074 Hartree
27	B1	0	0.02478 Hartree
28	A1	0	0.09486 Hartree
29	A1	0	0.12670 Hartree
30	B2	0	0.13268 Hartree
31	A1	0	0.16409 Hartree
32	B1	0	0.16466 Hartree
33	B2	0	0.18103 Hartree
34	B2	0	0.18892 Hartree
35	A1	0	0.19181 Hartree
36	A1	0	0.25664 Hartree
37	B2	0	0.30603 Hartree
38	A1	0	0.31689 Hartree
39	B2	0	0.34476 Hartree
40	A1	0	0.36521 Hartree
41	B2	0	0.46205 Hartree
42	A1	0	0.50855 Hartree
43	B1	0	0.51210 Hartree
44	A1	0	0.54390 Hartree
45	B1	0	0.55185 Hartree
46	B2	0	0.55310 Hartree
47	A1	0	0.57523 Hartree
48	A1	0	0.59338 Hartree
49	A2	0	0.59665 Hartree
50	B2	0	0.61290 Hartree
51	A1	0	0.61959 Hartree
52	B2	0	0.63047 Hartree
53	B1	0	0.63396 Hartree
54	A1	0	0.64761 Hartree
55	A2	0	0.66385 Hartree
56	B1	0	0.70402 Hartree
57	B1	0	0.77267 Hartree
58	A1	0	0.83015 Hartree
59	B2	0	0.83167 Hartree
60	A1	0	0.83886 Hartree
61	B2	0	0.85001 Hartree
62	B2	0	0.86920 Hartree
63	A1	0	0.91112 Hartree
64	A1	0	0.93207 Hartree
65	B2	0	0.94022 Hartree
66	A1	0	0.94801 Hartree
67	B2	0	1.00282 Hartree
68	A1	0	1.00383 Hartree
69	B2	0	1.06913 Hartree
70	A1	0	1.10169 Hartree
71	B2	0	1.15664 Hartree
72	A1	0	1.16706 Hartree
73	A1	0	1.24564 Hartree
74	A2	0	1.25286 Hartree
75	B1	0	1.33415 Hartree
76	B2	0	1.37311 Hartree
77	B1	0	1.43868 Hartree
78	A1	0	1.44566 Hartree
79	B2	0	1.46243 Hartree
80	A2	0	1.47228 Hartree
81	B1	0	1.48999 Hartree
82	A2	0	1.51087 Hartree
83	A2	0	1.66259 Hartree
84	A1	0	1.75373 Hartree
85	B2	0	1.79196 Hartree
86	A1	0	1.85255 Hartree
87	A1	0	1.89227 Hartree
88	B1	0	1.93471 Hartree
89	A1	0	1.93801 Hartree
90	B2	0	1.97257 Hartree
91	B2	0	1.99074 Hartree
92	A1	0	2.03654 Hartree
93	A1	0	2.07569 Hartree
94	A2	0	2.14548 Hartree
95	B2	0	2.16092 Hartree
96	A1	0	2.18223 Hartree
97	B1	0	2.22851 Hartree
98	A2	0	2.28479 Hartree
99	B1	0	2.31760 Hartree
100	B2	0	2.32414 Hartree
101	A1	0	2.36758 Hartree
102	B1	0	2.43613 Hartree
103	A1	0	2.57024 Hartree
104	B2	0	2.58600 Hartree
105	A2	0	2.64165 Hartree
106	A1	0	2.71464 Hartree
107	A1	0	2.73789 Hartree
108	B2	0	2.75397 Hartree
109	B2	0	2.81469 Hartree
110	A1	0	2.88690 Hartree
111	B2	0	3.08799 Hartree
112	A1	0	3.39962 Hartree
113	A1	0	4.07374 Hartree
114	A1	0	4.09432 Hartree
115	B2	0	4.12028 Hartree
116	A1	0	4.16054 Hartree
117	B2	0	4.32593 Hartree
118	A1	0	4.38934 Hartree
119	A1	0	4.69434 Hartree
120	A1	1	-10.19905 Hartree
121	A1	1	-10.18982 Hartree
122	B2	1	-10.18977 Hartree
123	A1	1	-10.18717 Hartree
124	B2	1	-10.18672 Hartree
125	A1	1	-10.18671 Hartree
126	A1	1	-10.18048 Hartree
127	A1	1	-0.84915 Hartree
128	A1	1	-0.76340 Hartree
129	B2	1	-0.74136 Hartree
130	A1	1	-0.65599 Hartree
131	B2	1	-0.60008 Hartree
132	A1	1	-0.57240 Hartree
133	A1	1	-0.50527 Hartree
134	B2	1	-0.45952 Hartree
135	A1	1	-0.45795 Hartree
136	B2	1	-0.41850 Hartree
137	A1	1	-0.41041 Hartree
138	B2	1	-0.38888 Hartree
139	B1	1	-0.36091 Hartree
140	A1	1	-0.34893 Hartree
141	B2	1	-0.33380 Hartree
142	B1	1	-0.26411 Hartree
143	A2	1	-0.24623 Hartree
144	B1	0	-0.07609 Hartree
145	A2	0	0.00920 Hartree
146	B1	0	0.04694 Hartree
147	A1	0	0.09637 Hartree
148	A1	0	0.13337 Hartree
149	B2	0	0.13381 Hartree
150	A1	0	0.16817 Hartree
151	B1	0	0.17436 Hartree
152	B2	0	0.18276 Hartree
153	B2	0	0.19160 Hartree
154	A1	0	0.19459 Hartree
155	A1	0	0.25933 Hartree
156	B2	0	0.30637 Hartree
157	A1	0	0.31885 Hartree
158	B2	0	0.34705 Hartree
159	A1	0	0.36866 Hartree
160	B2	0	0.46322 Hartree
161	A1	0	0.51169 Hartree
162	B1	0	0.52669 Hartree
163	A1	0	0.54690 Hartree
164	B2	0	0.55405 Hartree
165	A1	0	0.57838 Hartree
166	B1	0	0.58086 Hartree
167	A1	0	0.59515 Hartree
168	A2	0	0.60123 Hartree
169	B2	0	0.61314 Hartree
170	A1	0	0.62296 Hartree
171	B2	0	0.63379 Hartree
172	B1	0	0.65806 Hartree
173	A1	0	0.66127 Hartree
174	A2	0	0.66811 Hartree
175	B1	0	0.70699 Hartree
176	B1	0	0.77483 Hartree
177	A1	0	0.83280 Hartree
178	B2	0	0.83562 Hartree
179	A1	0	0.84236 Hartree
180	B2	0	0.85112 Hartree
181	B2	0	0.87104 Hartree
182	A1	0	0.91393 Hartree
183	A1	0	0.93880 Hartree
184	B2	0	0.94147 Hartree
185	A1	0	0.95263 Hartree
186	B2	0	1.00397 Hartree
187	A1	0	1.01576 Hartree
188	B2	0	1.07260 Hartree
189	A1	0	1.10475 Hartree
190	B2	0	1.15951 Hartree
191	A1	0	1.17006 Hartree
192	A1	0	1.24977 Hartree
193	A2	0	1.25770 Hartree
194	B1	0	1.35028 Hartree
195	B2	0	1.37417 Hartree
196	B1	0	1.44365 Hartree
197	A1	0	1.44806 Hartree
198	B2	0	1.46468 Hartree
199	A2	0	1.47901 Hartree
200	B1	0	1.49901 Hartree
201	A2	0	1.51477 Hartree
202	A2	0	1.70946 Hartree
203	A1	0	1.76227 Hartree
204	B2	0	1.79292 Hartree
205	A1	0	1.85946 Hartree
206	A1	0	1.89532 Hartree
207	A1	0	1.94480 Hartree
208	B1	0	1.95875 Hartree
209	B2	0	1.97304 Hartree
210	B2	0	1.99700 Hartree
211	A1	0	2.04181 Hartree
212	A1	0	2.08996 Hartree
213	A2	0	2.14983 Hartree
214	B2	0	2.15982 Hartree
215	A1	0	2.20079 Hartree
216	B1	0	2.23621 Hartree
217	A2	0	2.29026 Hartree
218	B1	0	2.32245 Hartree
219	B2	0	2.33152 Hartree
220	A1	0	2.38533 Hartree
221	B1	0	2.44933 Hartree
222	A1	0	2.57634 Hartree
223	B2	0	2.58993 Hartree
224	A2	0	2.64675 Hartree
225	A1	0	2.71694 Hartree
226	A1	0	2.73931 Hartree
227	B2	0	2.75621 Hartree
228	B2	0	2.81613 Hartree
229	A1	0	2.89086 Hartree
230	B2	0	3.08922 Hartree
231	A1	0	3.40093 Hartree
232	A1	0	4.08000 Hartree
233	A1	0	4.10205 Hartree
234	B2	0	4.12262 Hartree
235	A1	0	4.17613 Hartree
236	B2	0	4.32827 Hartree
237	A1	0	4.39276 Hartree
238	A1	0	4.69708 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.06835
2	C	-0.23641
3	C	-0.06835
4	C	-0.21254
5	C	0.00877
6	C	-0.21254
7	H	0.12004
8	C	-0.53551
9	H	0.11375
10	H	0.11375
11	H	0.12004
12	H	0.11772
13	H	0.12190
14	H	0.11772

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.17307
2	C	0.00772
3	C	-0.17307
4	C	0.00792
5	C	-0.13591
6	C	0.00792
7	H	0.11309
8	C	0.19069
9	H	0.09288
10	H	0.09288
11	H	0.11309
12	H	0.12087
13	H	0.11414
14	H	0.12087

Natural Atomic Orbitals

Display Range		- / 119
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	0.999998151	-10.188035071 Hartree
2	C1 Val(2s)	0.480783891	-0.084913293 Hartree
3	C1 Ryd(3s)	0.000254929	1.310914767 Hartree
4	C1 Ryd(4s)	0.000025484	3.964138738 Hartree
5	C1 Val(2p)	0.455479584	-0.089381114 Hartree
6	C1 Ryd(3p)	0.000194615	0.627966555 Hartree
7	C1 Val(2p)	0.578865769	-0.026058969 Hartree
8	C1 Ryd(3p)	0.002474077	1.030213952 Hartree
9	C1 Val(2p)	0.546149229	-0.000807586 Hartree
10	C1 Ryd(3p)	0.002183549	0.801295096 Hartree
11	C1 Ryd(3d)	0.000221373	1.836067143 Hartree
12	C1 Ryd(3d)	0.000406273	1.918519172 Hartree
13	C1 Ryd(3d)	0.000490172	2.362607424 Hartree
14	C1 Ryd(3d)	0.000445425	2.230843991 Hartree
15	C1 Ryd(3d)	0.000376174	2.401150182 Hartree
16	C2 Cor(1s)	0.999998236	-10.190883347 Hartree
17	C2 Val(2s)	0.491311850	-0.104224443 Hartree
18	C2 Ryd(3s)	0.000206470	1.285459101 Hartree
19	C2 Ryd(4s)	0.000024740	3.977931503 Hartree
20	C2 Val(2p)	0.609895511	-0.122049168 Hartree
21	C2 Ryd(3p)	0.000962799	0.619243900 Hartree
22	C2 Val(2p)	0.529432747	0.005227439 Hartree
23	C2 Ryd(3p)	0.001926830	0.696841279 Hartree
24	C2 Val(2p)	0.598612037	-0.040029543 Hartree
25	C2 Ryd(3p)	0.002439729	1.125714616 Hartree
26	C2 Ryd(3d)	0.000229028	1.937135626 Hartree
27	C2 Ryd(3d)	0.000152886	1.791687835 Hartree
28	C2 Ryd(3d)	0.000398959	2.383263397 Hartree
29	C2 Ryd(3d)	0.000270528	2.346478837 Hartree
30	C2 Ryd(3d)	0.000550678	2.232284377 Hartree
31	C3 Cor(1s)	0.999998151	-10.188035071 Hartree
32	C3 Val(2s)	0.480783891	-0.084913293 Hartree
33	C3 Ryd(3s)	0.000254929	1.310914767 Hartree
34	C3 Ryd(4s)	0.000025484	3.964138738 Hartree
35	C3 Val(2p)	0.455479584	-0.089381114 Hartree
36	C3 Ryd(3p)	0.000194615	0.627966555 Hartree
37	C3 Val(2p)	0.578865769	-0.026058969 Hartree
38	C3 Ryd(3p)	0.002474077	1.030213952 Hartree
39	C3 Val(2p)	0.546149229	-0.000807586 Hartree
40	C3 Ryd(3p)	0.002183549	0.801295096 Hartree
41	C3 Ryd(3d)	0.000221373	1.836067143 Hartree
42	C3 Ryd(3d)	0.000406273	1.918519172 Hartree
43	C3 Ryd(3d)	0.000490172	2.362607424 Hartree
44	C3 Ryd(3d)	0.000445425	2.230843991 Hartree
45	C3 Ryd(3d)	0.000376174	2.401150182 Hartree
46	C4 Cor(1s)	0.999998253	-10.190087259 Hartree
47	C4 Val(2s)	0.485995896	-0.094253251 Hartree
48	C4 Ryd(3s)	0.000234682	1.214528236 Hartree
49	C4 Ryd(4s)	0.000033029	4.080230588 Hartree
50	C4 Val(2p)	0.596521959	-0.119546999 Hartree
51	C4 Ryd(3p)	0.000617677	0.623443159 Hartree
52	C4 Val(2p)	0.575152027	-0.027269931 Hartree
53	C4 Ryd(3p)	0.002200880	1.027113715 Hartree
54	C4 Val(2p)	0.548348659	-0.004325333 Hartree
55	C4 Ryd(3p)	0.001830590	0.845748335 Hartree
56	C4 Ryd(3d)	0.000135383	1.825781967 Hartree
57	C4 Ryd(3d)	0.000241957	1.909845863 Hartree
58	C4 Ryd(3d)	0.000510222	2.362423435 Hartree
59	C4 Ryd(3d)	0.000361230	2.227078858 Hartree
60	C4 Ryd(3d)	0.000355528	2.424072610 Hartree
61	C5 Cor(1s)	0.999998255	-10.196470177 Hartree
62	C5 Val(2s)	0.445412337	-0.056869767 Hartree
63	C5 Ryd(3s)	0.000121955	1.006543515 Hartree
64	C5 Ryd(4s)	0.000041159	4.292594987 Hartree
65	C5 Val(2p)	0.448224829	-0.081470716 Hartree
66	C5 Ryd(3p)	0.000067255	0.696907132 Hartree
67	C5 Val(2p)	0.541782267	-0.005358746 Hartree
68	C5 Ryd(3p)	0.002296760	1.091139261 Hartree
69	C5 Val(2p)	0.548511983	-0.013379445 Hartree
70	C5 Ryd(3p)	0.002641018	1.155923097 Hartree
71	C5 Ryd(3d)	0.000268775	1.922943191 Hartree
72	C5 Ryd(3d)	0.000797309	1.928627427 Hartree
73	C5 Ryd(3d)	0.000405879	2.487335854 Hartree
74	C5 Ryd(3d)	0.000306045	2.319670530 Hartree
75	C5 Ryd(3d)	0.000351296	2.424443719 Hartree
76	C6 Cor(1s)	0.999998253	-10.190087259 Hartree
77	C6 Val(2s)	0.485995896	-0.094253251 Hartree
78	C6 Ryd(3s)	0.000234682	1.214528236 Hartree
79	C6 Ryd(4s)	0.000033029	4.080230588 Hartree
80	C6 Val(2p)	0.596521959	-0.119546999 Hartree
81	C6 Ryd(3p)	0.000617677	0.623443159 Hartree
82	C6 Val(2p)	0.575152027	-0.027269931 Hartree
83	C6 Ryd(3p)	0.002200880	1.027113715 Hartree
84	C6 Val(2p)	0.548348659	-0.004325333 Hartree
85	C6 Ryd(3p)	0.001830590	0.845748335 Hartree
86	C6 Ryd(3d)	0.000135383	1.825781967 Hartree
87	C6 Ryd(3d)	0.000241957	1.909845863 Hartree
88	C6 Ryd(3d)	0.000510222	2.362423435 Hartree
89	C6 Ryd(3d)	0.000361230	2.227078858 Hartree
90	C6 Ryd(3d)	0.000355528	2.424072610 Hartree
91	H7 Val(1s)	0.379432809	0.107264078 Hartree
92	H7 Ryd(2s)	0.000528363	0.589509858 Hartree
93	C8 Cor(1s)	0.999998223	-10.190622678 Hartree
94	C8 Val(2s)	0.549824782	-0.184534043 Hartree
95	C8 Ryd(3s)	0.000109929	1.318921275 Hartree
96	C8 Ryd(4s)	0.000019355	3.762345189 Hartree
97	C8 Val(2p)	0.828932787	-0.177795249 Hartree
98	C8 Ryd(3p)	0.002628160	0.564282679 Hartree
99	C8 Val(2p)	0.607364710	-0.052247829 Hartree
100	C8 Ryd(3p)	0.001360561	0.986268152 Hartree
101	C8 Val(2p)	0.542706049	-0.012244636 Hartree
102	C8 Ryd(3p)	0.001041735	0.550280113 Hartree
103	C8 Ryd(3d)	0.000006999	1.659864331 Hartree
104	C8 Ryd(3d)	0.000196021	1.874235772 Hartree
105	C8 Ryd(3d)	0.000624324	2.278962788 Hartree
106	C8 Ryd(3d)	0.000341219	2.021783906 Hartree
107	C8 Ryd(3d)	0.000356917	2.304437442 Hartree
108	H9 Val(1s)	0.385890360	0.097363507 Hartree
109	H9 Ryd(2s)	0.000356885	0.624595482 Hartree
110	H10 Val(1s)	0.385890360	0.097363507 Hartree
111	H10 Ryd(2s)	0.000356885	0.624595482 Hartree
112	H11 Val(1s)	0.379432809	0.107264078 Hartree
113	H11 Ryd(2s)	0.000528363	0.589509858 Hartree
114	H12 Val(1s)	0.381850385	0.109557572 Hartree
115	H12 Ryd(2s)	0.000430811	0.578726969 Hartree
116	H13 Val(1s)	0.377713805	0.110716544 Hartree
117	H13 Ryd(2s)	0.000381711	0.577895814 Hartree
118	H14 Val(1s)	0.381850385	0.109557572 Hartree
119	H14 Ryd(2s)	0.000430811	0.578726969 Hartree

Natural Hybrid Orbitals

Display Range		- / 238
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	0.999998151	-10.188035071 Hartree
2	CR(1)C2 s(100.00%)	0.999998236	-10.190883347 Hartree
3	CR(1)C3 s(100.00%)	0.999998151	-10.188035071 Hartree
4	CR(1)C4 s(100.00%)	0.999998253	-10.190087259 Hartree
5	CR(1)C5 s(100.00%)	0.999998255	-10.196470177 Hartree
6	CR(1)C6 s(100.00%)	0.999998253	-10.190087259 Hartree
7	CR(1)C8 s(100.00%)	0.999998223	-10.190622678 Hartree
8	LP(1)C2 s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.610405189	-0.124223473 Hartree
9	BD(1)C1(C2) 1s(35.08%)p1.85(64.86%)d0.00(0.06%)	0.497205413	0.002046876 Hartree
10	BD(1)C2(C1) 2s(35.27%)p1.83(64.68%)d0.00(0.06%)	0.500890402	-0.002986300 Hartree
11	BD(1)C1(C6) 1s(35.80%)p1.79(64.14%)d0.00(0.07%)	0.495249791	0.013063951 Hartree
12	BD(1)C6(C1) 6s(36.36%)p1.75(63.58%)d0.00(0.06%)	0.501999042	0.005413850 Hartree
13	BD(2)C1(C6) 1s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.455570060	-0.089175237 Hartree
14	BD(2)C6(C1) 6s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.596832392	-0.120055355 Hartree
15	BD(1)C1(H14) 1s(29.05%)p2.44(70.87%)d0.00(0.08%)	0.615861589	-0.108105894 Hartree
16	BD(1)H14(C1) 14s(100.00%)	0.381849656	0.110076673 Hartree
17	BD(1)C2(C3) 2s(35.27%)p1.83(64.68%)d0.00(0.06%)	0.500890402	-0.002986300 Hartree
18	BD(1)C3(C2) 3s(35.08%)p1.85(64.86%)d0.00(0.06%)	0.497205413	0.002046876 Hartree
19	BD(1)C2(H13) 2s(29.42%)p2.40(70.51%)d0.00(0.07%)	0.619962993	-0.115459268 Hartree
20	BD(1)H13(C2) 13s(100.00%)	0.377713569	0.112195716 Hartree
21	BD(1)C3(C4) 3s(35.80%)p1.79(64.14%)d0.00(0.07%)	0.495249791	0.013063951 Hartree
22	BD(1)C4(C3) 4s(36.36%)p1.75(63.58%)d0.00(0.06%)	0.501999042	0.005413850 Hartree
23	BD(2)C3(C4) 3s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.455570060	-0.089175237 Hartree
24	BD(2)C4(C3) 4s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.596832392	-0.120055355 Hartree
25	BD(1)C3(H12) 3s(29.05%)p2.44(70.87%)d0.00(0.08%)	0.615861589	-0.108105894 Hartree
26	BD(1)H12(C3) 12s(100.00%)	0.381849656	0.110076673 Hartree
27	BD(1)C4(C5) 4s(34.66%)p1.88(65.28%)d0.00(0.06%)	0.491529443	-0.001961586 Hartree
28	BD(1)C5(C4) 5s(32.92%)p2.04(67.03%)d0.00(0.05%)	0.508335278	-0.017411742 Hartree
29	BD(1)C4(H11) 4s(28.91%)p2.46(71.02%)d0.00(0.07%)	0.618023557	-0.113451965 Hartree
30	BD(1)H11(C4) 11s(100.00%)	0.379431787	0.108919412 Hartree
31	BD(1)C5(C6) 5s(32.92%)p2.04(67.03%)d0.00(0.05%)	0.508335278	-0.017411742 Hartree
32	BD(1)C6(C5) 6s(34.66%)p1.88(65.28%)d0.00(0.06%)	0.491529443	-0.001961586 Hartree
33	BD(1)C5(C8) 5s(34.05%)p1.94(65.90%)d0.00(0.05%)	0.520089777	-0.033820434 Hartree
34	BD(1)C8(C5) 8s(38.02%)p1.63(61.92%)d0.00(0.07%)	0.479574679	0.003740845 Hartree
35	BD(2)C5(C8) 5s(0.00%)p1.00(99.83%)d0.00(0.17%)	0.447465856	-0.077944805 Hartree
36	BD(2)C8(C5) 8s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.830659470	-0.180091367 Hartree
37	BD(1)C6(H7) 6s(28.91%)p2.46(71.02%)d0.00(0.07%)	0.618023557	-0.113451965 Hartree
38	BD(1)H7(C6) 7s(100.00%)	0.379431787	0.108919412 Hartree
39	BD(1)C8(H9) 8s(30.97%)p2.23(68.95%)d0.00(0.07%)	0.611285862	-0.116185557 Hartree
40	BD(1)H9(C8) 9s(100.00%)	0.385893641	0.099941131 Hartree
41	BD(1)C8(H10) 8s(30.97%)p2.23(68.95%)d0.00(0.07%)	0.611285862	-0.116185557 Hartree
42	BD(1)H10(C8) 10s(100.00%)	0.385893641	0.099941131 Hartree
43	RY(1)C1 s(0.06%)p99.99(92.89%)d99.99(7.05%)	0.002357357	1.265466519 Hartree
44	RY(2)C1 s(0.33%)p99.99(98.73%)d2.85(0.94%)	0.001224930	0.718389150 Hartree
45	RY(3)C1 s(0.00%)p1.00(2.40%)d40.70(97.60%)	0.000581806	1.921367624 Hartree
46	RY(4)C1 s(0.00%)p1.00(87.87%)d0.14(12.13%)	0.000147496	0.742810186 Hartree
47	RY(5)C1 s(96.50%)p0.00(0.22%)d0.03(3.28%)	0.000067832	1.045485506 Hartree
48	RY(6)C1 s(1.74%)p0.63(1.10%)d55.92(97.16%)	0.000058254	2.334612925 Hartree
49	RY(7)C1 s(99.62%)p0.00(0.04%)d0.00(0.34%)	0.000021869	4.230304089 Hartree
50	RY(8)C1 s(0.39%)p17.61(6.92%)d99.99(92.69%)	0.000001487	2.155761484 Hartree
51	RY(9)C1 s(0.00%)p1.00(9.81%)d9.20(90.19%)	0.000002483	1.718169182 Hartree
52	RY(10)C1 s(1.43%)p0.17(0.24%)d68.97(98.33%)	0.000000178	2.332359698 Hartree
53	RY(1)C2 s(0.18%)p99.99(92.27%)d41.60(7.55%)	0.002253797	1.271593181 Hartree
54	RY(2)C2 s(0.00%)p1.00(98.71%)d0.01(1.29%)	0.001048617	0.719251151 Hartree
55	RY(3)C2 s(0.00%)p1.00(92.69%)d0.08(7.31%)	0.000605296	0.679416410 Hartree
56	RY(4)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000229028	1.937135626 Hartree
57	RY(5)C2 s(0.00%)p1.00(1.36%)d72.66(98.64%)	0.000056553	2.347043346 Hartree
58	RY(6)C2 s(97.46%)p0.00(0.08%)d0.03(2.46%)	0.000050244	1.032327016 Hartree
59	RY(7)C2 s(95.05%)p0.00(0.04%)d0.05(4.90%)	0.000019837	4.120574853 Hartree
60	RY(8)C2 s(0.00%)p1.00(7.33%)d12.64(92.67%)	0.000000710	1.733689630 Hartree
61	RY(9)C2 s(0.17%)p42.85(7.41%)d99.99(92.42%)	0.000001670	2.153562034 Hartree
62	RY(10)C2 s(7.19%)p0.04(0.26%)d12.87(92.55%)	0.000000054	2.386026849 Hartree
63	RY(1)C3 s(0.06%)p99.99(92.89%)d99.99(7.05%)	0.002357357	1.265466519 Hartree
64	RY(2)C3 s(0.33%)p99.99(98.73%)d2.85(0.94%)	0.001224930	0.718389150 Hartree
65	RY(3)C3 s(0.00%)p1.00(2.40%)d40.70(97.60%)	0.000581806	1.921367624 Hartree
66	RY(4)C3 s(0.00%)p1.00(87.87%)d0.14(12.13%)	0.000147496	0.742810186 Hartree
67	RY(5)C3 s(96.50%)p0.00(0.22%)d0.03(3.28%)	0.000067832	1.045485506 Hartree
68	RY(6)C3 s(1.74%)p0.63(1.10%)d55.92(97.16%)	0.000058254	2.334612925 Hartree
69	RY(7)C3 s(99.62%)p0.00(0.04%)d0.00(0.34%)	0.000021869	4.230304089 Hartree
70	RY(8)C3 s(0.39%)p17.61(6.92%)d99.99(92.69%)	0.000001487	2.155761484 Hartree
71	RY(9)C3 s(0.00%)p1.00(9.81%)d9.20(90.19%)	0.000002483	1.718169182 Hartree
72	RY(10)C3 s(1.43%)p0.17(0.24%)d68.97(98.33%)	0.000000178	2.332359698 Hartree
73	RY(1)C4 s(0.10%)p99.99(92.46%)d75.84(7.44%)	0.002284069	1.273710031 Hartree
74	RY(2)C4 s(0.37%)p99.99(96.48%)d8.53(3.15%)	0.001047867	0.795066111 Hartree
75	RY(3)C4 s(0.00%)p1.00(97.60%)d0.02(2.40%)	0.000448431	0.635662291 Hartree
76	RY(4)C4 s(0.00%)p1.00(0.01%)d99.99(99.99%)	0.000223627	1.941557845 Hartree
77	RY(5)C4 s(84.96%)p0.02(1.42%)d0.16(13.62%)	0.000085410	1.219184346 Hartree
78	RY(6)C4 s(24.77%)p0.06(1.56%)d2.97(73.67%)	0.000038288	2.534069584 Hartree
79	RY(7)C4 s(77.06%)p0.02(1.63%)d0.28(21.31%)	0.000012569	3.592032435 Hartree
80	RY(8)C4 s(0.00%)p1.00(2.42%)d40.30(97.58%)	0.000012526	1.782359208 Hartree
81	RY(9)C4 s(9.29%)p0.70(6.51%)d9.07(84.20%)	0.000002065	2.403344980 Hartree
82	RY(10)C4 s(3.52%)p0.02(0.06%)d27.43(96.42%)	0.000000434	2.347939476 Hartree
83	RY(1)C5 s(1.05%)p89.34(94.12%)d4.59(4.83%)	0.002558424	1.268085383 Hartree
84	RY(2)C5 s(0.00%)p1.00(94.48%)d0.06(5.52%)	0.002331442	1.209219304 Hartree
85	RY(3)C5 s(0.00%)p1.00(0.21%)d99.99(99.79%)	0.001557011	1.924528553 Hartree
86	RY(4)C5 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000268775	1.922943191 Hartree
87	RY(5)C5 s(69.21%)p0.05(3.47%)d0.39(27.32%)	0.000089065	1.852451850 Hartree
88	RY(6)C5 s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.000066525	0.697480096 Hartree
89	RY(7)C5 s(0.00%)p1.00(5.56%)d16.98(94.44%)	0.000065345	2.364373310 Hartree
90	RY(8)C5 s(79.62%)p0.00(0.06%)d0.26(20.32%)	0.000052999	2.501038540 Hartree
91	RY(9)C5 s(49.09%)p0.05(2.33%)d0.99(48.58%)	0.000013017	3.252793127 Hartree
92	RY(10)C5 s(1.14%)p0.02(0.02%)d86.78(98.84%)	0.000000074	2.322725410 Hartree
93	RY(1)C6 s(0.10%)p99.99(92.46%)d75.84(7.44%)	0.002284069	1.273710031 Hartree
94	RY(2)C6 s(0.37%)p99.99(96.48%)d8.53(3.15%)	0.001047867	0.795066111 Hartree
95	RY(3)C6 s(0.00%)p1.00(97.60%)d0.02(2.40%)	0.000448431	0.635662291 Hartree
96	RY(4)C6 s(0.00%)p1.00(0.01%)d99.99(99.99%)	0.000223627	1.941557845 Hartree
97	RY(5)C6 s(84.96%)p0.02(1.42%)d0.16(13.62%)	0.000085410	1.219184346 Hartree
98	RY(6)C6 s(24.77%)p0.06(1.56%)d2.97(73.67%)	0.000038288	2.534069584 Hartree
99	RY(7)C6 s(77.06%)p0.02(1.63%)d0.28(21.31%)	0.000012569	3.592032433 Hartree
100	RY(8)C6 s(0.00%)p1.00(2.42%)d40.30(97.58%)	0.000012526	1.782359208 Hartree
101	RY(9)C6 s(9.29%)p0.70(6.51%)d9.07(84.20%)	0.000002065	2.403344982 Hartree
102	RY(10)C6 s(3.52%)p0.02(0.06%)d27.43(96.42%)	0.000000434	2.347939476 Hartree
103	RY(1)H7 s(100.00%)	0.000529385	0.587854523 Hartree
104	RY(1)C8 s(0.00%)p1.00(92.14%)d0.09(7.86%)	0.001467767	1.146942408 Hartree
105	RY(2)C8 s(0.00%)p1.00(90.06%)d0.11(9.94%)	0.001096341	0.671837416 Hartree
106	RY(3)C8 s(31.50%)p2.16(67.99%)d0.02(0.52%)	0.000102297	0.692057422 Hartree
107	RY(4)C8 s(53.71%)p0.23(12.16%)d0.64(34.13%)	0.000026243	2.083487911 Hartree
108	RY(5)C8 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000006999	1.659864331 Hartree
109	RY(6)C8 s(75.38%)p0.26(19.23%)d0.07(5.40%)	0.000004309	2.218320491 Hartree
110	RY(7)C8 s(0.00%)p1.00(9.96%)d9.04(90.04%)	0.000001157	1.768977153 Hartree
111	RY(8)C8 s(0.00%)p1.00(7.94%)d11.59(92.06%)	0.000001070	2.113803069 Hartree
112	RY(9)C8 s(30.29%)p0.01(0.16%)d2.30(69.56%)	0.000001372	2.744870941 Hartree
113	RY(10)C8 s(9.17%)p0.06(0.56%)d9.85(90.27%)	0.000000120	2.203120384 Hartree
114	RY(1)H9 s(100.00%)	0.000353604	0.622017858 Hartree
115	RY(1)H10 s(100.00%)	0.000353604	0.622017858 Hartree
116	RY(1)H11 s(100.00%)	0.000529385	0.587854523 Hartree
117	RY(1)H12 s(100.00%)	0.000431540	0.578207868 Hartree
118	RY(1)H13 s(100.00%)	0.000381948	0.576416643 Hartree
119	RY(1)H14 s(100.00%)	0.000431540	0.578207868 Hartree
120	CR(1)C1 s(100.00%)	0.999998205	-10.189715073 Hartree
121	CR(1)C2 s(100.00%)	0.999998083	-10.187193331 Hartree
122	CR(1)C3 s(100.00%)	0.999998205	-10.189715073 Hartree
123	CR(1)C4 s(100.00%)	0.999998120	-10.186715026 Hartree
124	CR(1)C5 s(100.00%)	0.999998329	-10.199009165 Hartree
125	CR(1)C6 s(100.00%)	0.999998120	-10.186715026 Hartree
126	CR(1)C8 s(100.00%)	0.999997843	-10.180455892 Hartree
127	LP(1)C2 s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.504732190	-0.003582511 Hartree
128	BD(1)C1(C2) 1s(35.08%)p1.85(64.86%)d0.00(0.06%)	0.493288134	0.009079549 Hartree
129	BD(1)C2(C1) 2s(35.27%)p1.83(64.68%)d0.00(0.06%)	0.502483142	0.007346269 Hartree
130	BD(1)C1(C6) 1s(35.80%)p1.79(64.14%)d0.00(0.07%)	0.494887896	0.016692205 Hartree
131	BD(1)C6(C1) 6s(36.36%)p1.75(63.58%)d0.00(0.06%)	0.543020326	-0.108488213 Hartree
132	BD(2)C1(C6) 1s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.398532813	-0.077440605 Hartree
133	BD(2)C6(C1) 6s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.618826316	-0.112460784 Hartree
134	BD(1)C1(H14) 1s(29.05%)p2.44(70.87%)d0.00(0.08%)	0.378711544	0.111504536 Hartree
135	BD(1)H14(C1) 14s(100.00%)	0.493288134	0.009079549 Hartree
136	BD(1)C2(C3) 2s(35.27%)p1.83(64.68%)d0.00(0.06%)	0.504732190	-0.003582511 Hartree
137	BD(1)C3(C2) 3s(35.08%)p1.85(64.86%)d0.00(0.06%)	0.612516878	-0.103914178 Hartree
138	BD(1)C2(H13) 2s(29.42%)p2.40(70.51%)d0.00(0.07%)	0.385448975	0.108529084 Hartree
139	BD(1)H13(C2) 13s(100.00%)	0.502483142	0.007346269 Hartree
140	BD(1)C3(C4) 3s(35.80%)p1.79(64.14%)d0.00(0.07%)	0.494887896	0.016692205 Hartree
141	BD(1)C4(C3) 4s(36.36%)p1.75(63.58%)d0.00(0.06%)	0.543020326	-0.108488213 Hartree
142	BD(2)C3(C4) 3s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.398532813	-0.077440605 Hartree
143	BD(2)C4(C3) 4s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.618826316	-0.112460784 Hartree
144	BD(1)C3(H12) 3s(29.05%)p2.44(70.87%)d0.00(0.08%)	0.378711544	0.111504536 Hartree
145	BD(1)H12(C3) 12s(100.00%)	0.483193598	0.009318317 Hartree
146	BD(1)C4(C5) 4s(34.66%)p1.88(65.28%)d0.00(0.06%)	0.516438165	-0.024200237 Hartree
147	BD(1)C5(C4) 5s(32.92%)p2.04(67.03%)d0.00(0.05%)	0.611505597	-0.103642720 Hartree
148	BD(1)C4(H11) 4s(28.91%)p2.46(71.02%)d0.00(0.07%)	0.386353794	0.105696075 Hartree
149	BD(1)H11(C4) 11s(100.00%)	0.516438165	-0.024200237 Hartree
150	BD(1)C5(C6) 5s(32.92%)p2.04(67.03%)d0.00(0.05%)	0.483193598	0.009318317 Hartree
151	BD(1)C6(C5) 6s(34.66%)p1.88(65.28%)d0.00(0.06%)	0.538580436	-0.042965532 Hartree
152	BD(1)C5(C8) 5s(34.05%)p1.94(65.90%)d0.00(0.05%)	0.460398717	0.038516235 Hartree
153	BD(1)C8(C5) 8s(38.02%)p1.63(61.92%)d0.00(0.07%)	0.559060821	-0.105907067 Hartree
154	BD(2)C5(C8) 5s(0.00%)p1.00(99.83%)d0.00(0.17%)	0.165948580	-0.043799779 Hartree
155	BD(2)C8(C5) 8s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.611505597	-0.103642720 Hartree
156	BD(1)C6(H7) 6s(28.91%)p2.46(71.02%)d0.00(0.07%)	0.386353794	0.105696075 Hartree
157	BD(1)H7(C6) 7s(100.00%)	0.590637384	-0.083898371 Hartree
158	BD(1)C8(H9) 8s(30.97%)p2.23(68.95%)d0.00(0.07%)	0.406752362	0.090181345 Hartree
159	BD(1)H9(C8) 9s(100.00%)	0.590637384	-0.083898371 Hartree
160	BD(1)C8(H10) 8s(30.97%)p2.23(68.95%)d0.00(0.07%)	0.406752362	0.090181345 Hartree
161	BD(1)H10(C8) 10s(100.00%)	0.389330068	-0.075906556 Hartree
162	RY(1)C1 s(0.06%)p99.99(92.89%)d99.99(7.05%)	0.002321994	1.269413333 Hartree
163	RY(2)C1 s(0.33%)p99.99(98.73%)d2.85(0.94%)	0.001183685	0.721647311 Hartree
164	RY(3)C1 s(0.00%)p1.00(2.40%)d40.70(97.60%)	0.000188208	0.838175594 Hartree
165	RY(4)C1 s(0.00%)p1.00(87.87%)d0.14(12.13%)	0.000165187	1.820150651 Hartree
166	RY(5)C1 s(96.50%)p0.00(0.22%)d0.03(3.28%)	0.000067820	1.046365287 Hartree
167	RY(6)C1 s(1.74%)p0.63(1.10%)d55.92(97.16%)	0.000056901	2.326185307 Hartree
168	RY(7)C1 s(99.62%)p0.00(0.04%)d0.00(0.34%)	0.000022287	4.195142903 Hartree
169	RY(8)C1 s(0.39%)p17.61(6.92%)d99.99(92.69%)	0.000001446	2.149795543 Hartree
170	RY(9)C1 s(0.00%)p1.00(9.81%)d9.20(90.19%)	0.000000178	2.354197304 Hartree
171	RY(10)C1 s(1.43%)p0.17(0.24%)d68.97(98.33%)	0.000000000	1.708480912 Hartree
172	RY(1)C2 s(0.18%)p99.99(92.27%)d41.60(7.55%)	0.002254891	1.271934389 Hartree
173	RY(2)C2 s(0.00%)p1.00(98.71%)d0.01(1.29%)	0.001085410	0.717844524 Hartree
174	RY(3)C2 s(0.00%)p1.00(92.69%)d0.08(7.31%)	0.000281633	1.954313817 Hartree
175	RY(4)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000103399	0.735073680 Hartree
176	RY(5)C2 s(0.00%)p1.00(1.36%)d72.66(98.64%)	0.000057201	2.353402987 Hartree
177	RY(6)C2 s(97.46%)p0.00(0.08%)d0.03(2.46%)	0.000053161	0.996446690 Hartree
178	RY(7)C2 s(95.05%)p0.00(0.04%)d0.05(4.90%)	0.000019074	4.245711395 Hartree
179	RY(8)C2 s(0.00%)p1.00(7.33%)d12.64(92.67%)	0.000001670	2.165771092 Hartree
180	RY(9)C2 s(0.17%)p42.85(7.41%)d99.99(92.42%)	0.000000000	1.707567243 Hartree
181	RY(10)C2 s(7.19%)p0.04(0.26%)d12.87(92.55%)	0.000000068	2.330333918 Hartree
182	RY(1)C3 s(0.06%)p99.99(92.89%)d99.99(7.05%)	0.002321994	1.269413333 Hartree
183	RY(2)C3 s(0.33%)p99.99(98.73%)d2.85(0.94%)	0.001183685	0.721647311 Hartree
184	RY(3)C3 s(0.00%)p1.00(2.40%)d40.70(97.60%)	0.000188208	0.838175594 Hartree
185	RY(4)C3 s(0.00%)p1.00(87.87%)d0.14(12.13%)	0.000165187	1.820150651 Hartree
186	RY(5)C3 s(96.50%)p0.00(0.22%)d0.03(3.28%)	0.000067820	1.046365287 Hartree
187	RY(6)C3 s(1.74%)p0.63(1.10%)d55.92(97.16%)	0.000056901	2.326185306 Hartree
188	RY(7)C3 s(99.62%)p0.00(0.04%)d0.00(0.34%)	0.000022287	4.195142903 Hartree
189	RY(8)C3 s(0.39%)p17.61(6.92%)d99.99(92.69%)	0.000001446	2.149795544 Hartree
190	RY(9)C3 s(0.00%)p1.00(9.81%)d9.20(90.19%)	0.000000178	2.354197305 Hartree
191	RY(10)C3 s(1.43%)p0.17(0.24%)d68.97(98.33%)	0.000000000	1.708480912 Hartree
192	RY(1)C4 s(0.10%)p99.99(92.46%)d75.84(7.44%)	0.002280169	1.277981936 Hartree
193	RY(2)C4 s(0.37%)p99.99(96.48%)d8.53(3.15%)	0.001048395	0.787029148 Hartree
194	RY(3)C4 s(0.00%)p1.00(97.60%)d0.02(2.40%)	0.000351336	1.850157021 Hartree
195	RY(4)C4 s(0.00%)p1.00(0.01%)d99.99(99.99%)	0.000145941	0.844253445 Hartree
196	RY(5)C4 s(84.96%)p0.02(1.42%)d0.16(13.62%)	0.000084747	1.265650513 Hartree
197	RY(6)C4 s(24.77%)p0.06(1.56%)d2.97(73.67%)	0.000037970	2.382774014 Hartree
198	RY(7)C4 s(77.06%)p0.02(1.63%)d0.28(21.31%)	0.000014463	3.761188280 Hartree
199	RY(8)C4 s(0.00%)p1.00(2.42%)d40.30(97.58%)	0.000002271	2.394804564 Hartree
200	RY(9)C4 s(9.29%)p0.70(6.51%)d9.07(84.20%)	0.000000419	2.342360938 Hartree
201	RY(10)C4 s(3.52%)p0.02(0.06%)d27.43(96.42%)	0.000000000	1.707417060 Hartree
202	RY(1)C5 s(1.05%)p89.34(94.12%)d4.59(4.83%)	0.002546821	1.277377928 Hartree
203	RY(2)C5 s(0.00%)p1.00(94.48%)d0.06(5.52%)	0.002228882	1.220711508 Hartree
204	RY(3)C5 s(0.00%)p1.00(0.21%)d99.99(99.79%)	0.000229779	1.914033239 Hartree
205	RY(4)C5 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000166909	1.148156481 Hartree
206	RY(5)C5 s(69.21%)p0.05(3.47%)d0.39(27.32%)	0.000087973	1.652629630 Hartree
207	RY(6)C5 s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.000064558	2.350778829 Hartree
208	RY(7)C5 s(0.00%)p1.00(5.56%)d16.98(94.44%)	0.000052710	2.772158196 Hartree
209	RY(8)C5 s(79.62%)p0.00(0.06%)d0.26(20.32%)	0.000011277	3.126081696 Hartree
210	RY(9)C5 s(49.09%)p0.05(2.33%)d0.99(48.58%)	0.000000187	2.348713605 Hartree
211	RY(10)C5 s(1.14%)p0.02(0.02%)d86.78(98.84%)	0.000000000	1.469102410 Hartree
212	RY(1)C6 s(0.10%)p99.99(92.46%)d75.84(7.44%)	0.002280169	1.277981936 Hartree
213	RY(2)C6 s(0.37%)p99.99(96.48%)d8.53(3.15%)	0.001048395	0.787029148 Hartree
214	RY(3)C6 s(0.00%)p1.00(97.60%)d0.02(2.40%)	0.000351336	1.850157021 Hartree
215	RY(4)C6 s(0.00%)p1.00(0.01%)d99.99(99.99%)	0.000145941	0.844253445 Hartree
216	RY(5)C6 s(84.96%)p0.02(1.42%)d0.16(13.62%)	0.000084747	1.265650513 Hartree
217	RY(6)C6 s(24.77%)p0.06(1.56%)d2.97(73.67%)	0.000037970	2.382774015 Hartree
218	RY(7)C6 s(77.06%)p0.02(1.63%)d0.28(21.31%)	0.000014463	3.761188280 Hartree
219	RY(8)C6 s(0.00%)p1.00(2.42%)d40.30(97.58%)	0.000002271	2.394804562 Hartree
220	RY(9)C6 s(9.29%)p0.70(6.51%)d9.07(84.20%)	0.000000419	2.342360938 Hartree
221	RY(10)C6 s(3.52%)p0.02(0.06%)d27.43(96.42%)	0.000000000	1.707417060 Hartree
222	RY(1)H7 s(100.00%)	0.000560977	0.588445189 Hartree
223	RY(1)C8 s(0.00%)p1.00(92.14%)d0.09(7.86%)	0.001478501	1.150063979 Hartree
224	RY(2)C8 s(0.00%)p1.00(90.06%)d0.11(9.94%)	0.000114229	0.716039291 Hartree
225	RY(3)C8 s(31.50%)p2.16(67.99%)d0.02(0.52%)	0.000064962	0.618175784 Hartree
226	RY(4)C8 s(53.71%)p0.23(12.16%)d0.64(34.13%)	0.000021274	2.253055534 Hartree
227	RY(5)C8 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000006227	1.710136961 Hartree
228	RY(6)C8 s(75.38%)p0.26(19.23%)d0.07(5.40%)	0.000005114	1.903138711 Hartree
229	RY(7)C8 s(0.00%)p1.00(9.96%)d9.04(90.04%)	0.000001373	3.013652885 Hartree
230	RY(8)C8 s(0.00%)p1.00(7.94%)d11.59(92.06%)	0.000001206	2.127640633 Hartree
231	RY(9)C8 s(30.29%)p0.01(0.16%)d2.30(69.56%)	0.000000000	1.911017603 Hartree
232	RY(10)C8 s(9.17%)p0.06(0.56%)d9.85(90.27%)	0.000000307	2.184173636 Hartree
233	RY(1)H9 s(100.00%)	0.000372363	0.623383447 Hartree
234	RY(1)H10 s(100.00%)	0.000372363	0.623383447 Hartree
235	RY(1)H11 s(100.00%)	0.000560977	0.588445189 Hartree
236	RY(1)H12 s(100.00%)	0.000421173	0.577931262 Hartree
237	RY(1)H13 s(100.00%)	0.000407443	0.577070233 Hartree
238	RY(1)H14 s(100.00%)	0.000421173	0.577931262 Hartree

Natural Bond Orbitals

Display Range		- / 238
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1255	0.999998151	-10.188035071 Hartree
2	CR(1)C2	1256	0.999998236	-10.190883347 Hartree
3	CR(1)C3	1257	0.999998151	-10.188035071 Hartree
4	CR(1)C4	1258	0.999998253	-10.190087259 Hartree
5	CR(1)C5	1259	0.999998255	-10.196470177 Hartree
6	CR(1)C6	1260	0.999998253	-10.190087259 Hartree
7	CR(1)C8	1261	0.999998223	-10.190622678 Hartree
8	LP(1)C2	1262	0.610405189	-0.124223473 Hartree
9	BD(1)C1-C2	1263, 1264	0.990823673	-0.577531406 Hartree
10	BD(1)C1-C6	1265, 1266	0.991119531	-0.584619900 Hartree
11	BD(2)C1-C6	1267, 1268	0.887186649	-0.248726222 Hartree
12	BD(1)C1-H14	1269, 1270	0.991502311	-0.479573699 Hartree
13	BD(1)C2-C3	1271, 1272	0.990823673	-0.577531406 Hartree
14	BD(1)C2-H13	1273, 1274	0.992108225	-0.484301590 Hartree
15	BD(1)C3-C4	1275, 1276	0.991119531	-0.584619900 Hartree
16	BD(2)C3-C4	1277, 1278	0.887186649	-0.248726222 Hartree
17	BD(1)C3-H12	1279, 1280	0.991502311	-0.479573699 Hartree
18	BD(1)C4-C5	1281, 1282	0.987975674	-0.567077829 Hartree
19	BD(1)C4-H11	1283, 1284	0.991547666	-0.481167344 Hartree
20	BD(1)C5-C6	1285, 1286	0.987975674	-0.567077829 Hartree
21	BD(1)C5-C8	1287, 1288	0.993446695	-0.588191867 Hartree
22	BD(2)C5-C8	1289, 1290	0.993320830	-0.270138013 Hartree
23	BD(1)C6-H7	1291, 1292	0.991547666	-0.481167344 Hartree
24	BD(1)C8-H9	1293, 1294	0.995108462	-0.491885227 Hartree
25	BD(1)C8-H10	1295, 1296	0.995108462	-0.491885227 Hartree
26	BD*(1)C1-C2		0.007272142	0.576591981 Hartree
27	BD*(1)C1-C6		0.006129303	0.603097701 Hartree
28	BD*(2)C1-C6		0.165215803	0.039495630 Hartree
29	BD*(1)C1-H14		0.006208934	0.481544478 Hartree
30	BD*(1)C2-C3		0.007272142	0.576591981 Hartree
31	BD*(1)C2-H13		0.005568337	0.481038037 Hartree
32	BD*(1)C3-C4		0.006129303	0.603097701 Hartree
33	BD*(2)C3-C4		0.165215803	0.039495630 Hartree
34	BD*(1)C3-H12		0.006208934	0.481544478 Hartree
35	BD*(1)C4-C5		0.011889048	0.547704501 Hartree
36	BD*(1)C4-H11		0.005907678	0.476634791 Hartree
37	BD*(1)C5-C6		0.011889048	0.547704501 Hartree
38	BD*(1)C5-C8		0.006217761	0.558112278 Hartree
39	BD*(2)C5-C8		0.284804497	0.012101841 Hartree
40	BD*(1)C6-H7		0.005907678	0.476634791 Hartree
41	BD*(1)C8-H9		0.002071042	0.475640801 Hartree
42	BD*(1)C8-H10		0.002071042	0.475640801 Hartree
43	RY(1)C1	1297	0.002357357	1.265466519 Hartree
44	RY(2)C1	1298	0.001224930	0.718389150 Hartree
45	RY(3)C1	1299	0.000581806	1.921367624 Hartree
46	RY(4)C1	1300	0.000147496	0.742810186 Hartree
47	RY(5)C1	1301	0.000067832	1.045485506 Hartree
48	RY(6)C1	1302	0.000058254	2.334612925 Hartree
49	RY(7)C1	1303	0.000021869	4.230304089 Hartree
50	RY(8)C1	1304	0.000001487	2.155761484 Hartree
51	RY(9)C1	1305	0.000002483	1.718169182 Hartree
52	RY(10)C1	1306	0.000000178	2.332359698 Hartree
53	RY(1)C2	1307	0.002253797	1.271593181 Hartree
54	RY(2)C2	1308	0.001048617	0.719251151 Hartree
55	RY(3)C2	1309	0.000605296	0.679416410 Hartree
56	RY(4)C2	1310	0.000229028	1.937135626 Hartree
57	RY(5)C2	1311	0.000056553	2.347043346 Hartree
58	RY(6)C2	1312	0.000050244	1.032327016 Hartree
59	RY(7)C2	1313	0.000019837	4.120574853 Hartree
60	RY(8)C2	1314	0.000000710	1.733689630 Hartree
61	RY(9)C2	1315	0.000001670	2.153562034 Hartree
62	RY(10)C2	1316	0.000000054	2.386026849 Hartree
63	RY(1)C3	1317	0.002357357	1.265466519 Hartree
64	RY(2)C3	1318	0.001224930	0.718389150 Hartree
65	RY(3)C3	1319	0.000581806	1.921367624 Hartree
66	RY(4)C3	1320	0.000147496	0.742810186 Hartree
67	RY(5)C3	1321	0.000067832	1.045485506 Hartree
68	RY(6)C3	1322	0.000058254	2.334612925 Hartree
69	RY(7)C3	1323	0.000021869	4.230304089 Hartree
70	RY(8)C3	1324	0.000001487	2.155761484 Hartree
71	RY(9)C3	1325	0.000002483	1.718169182 Hartree
72	RY(10)C3	1326	0.000000178	2.332359698 Hartree
73	RY(1)C4	1327	0.002284069	1.273710031 Hartree
74	RY(2)C4	1328	0.001047867	0.795066111 Hartree
75	RY(3)C4	1329	0.000448431	0.635662291 Hartree
76	RY(4)C4	1330	0.000223627	1.941557845 Hartree
77	RY(5)C4	1331	0.000085410	1.219184346 Hartree
78	RY(6)C4	1332	0.000038288	2.534069584 Hartree
79	RY(7)C4	1333	0.000012569	3.592032435 Hartree
80	RY(8)C4	1334	0.000012526	1.782359208 Hartree
81	RY(9)C4	1335	0.000002065	2.403344980 Hartree
82	RY(10)C4	1336	0.000000434	2.347939476 Hartree
83	RY(1)C5	1337	0.002558424	1.268085383 Hartree
84	RY(2)C5	1338	0.002331442	1.209219304 Hartree
85	RY(3)C5	1339	0.001557011	1.924528553 Hartree
86	RY(4)C5	1340	0.000268775	1.922943191 Hartree
87	RY(5)C5	1341	0.000089065	1.852451850 Hartree
88	RY(6)C5	1342	0.000066525	0.697480096 Hartree
89	RY(7)C5	1343	0.000065345	2.364373310 Hartree
90	RY(8)C5	1344	0.000052999	2.501038540 Hartree
91	RY(9)C5	1345	0.000013017	3.252793127 Hartree
92	RY(10)C5	1346	0.000000074	2.322725410 Hartree
93	RY(1)C6	1347	0.002284069	1.273710031 Hartree
94	RY(2)C6	1348	0.001047867	0.795066111 Hartree
95	RY(3)C6	1349	0.000448431	0.635662291 Hartree
96	RY(4)C6	1350	0.000223627	1.941557845 Hartree
97	RY(5)C6	1351	0.000085410	1.219184346 Hartree
98	RY(6)C6	1352	0.000038288	2.534069584 Hartree
99	RY(7)C6	1353	0.000012569	3.592032433 Hartree
100	RY(8)C6	1354	0.000012526	1.782359208 Hartree
101	RY(9)C6	1355	0.000002065	2.403344982 Hartree
102	RY(10)C6	1356	0.000000434	2.347939476 Hartree
103	RY(1)H7	1357	0.000529385	0.587854523 Hartree
104	RY(1)C8	1358	0.001467767	1.146942408 Hartree
105	RY(2)C8	1359	0.001096341	0.671837416 Hartree
106	RY(3)C8	1360	0.000102297	0.692057422 Hartree
107	RY(4)C8	1361	0.000026243	2.083487911 Hartree
108	RY(5)C8	1362	0.000006999	1.659864331 Hartree
109	RY(6)C8	1363	0.000004309	2.218320491 Hartree
110	RY(7)C8	1364	0.000001157	1.768977153 Hartree
111	RY(8)C8	1365	0.000001070	2.113803069 Hartree
112	RY(9)C8	1366	0.000001372	2.744870941 Hartree
113	RY(10)C8	1367	0.000000120	2.203120384 Hartree
114	RY(1)H9	1368	0.000353604	0.622017858 Hartree
115	RY(1)H10	1369	0.000353604	0.622017858 Hartree
116	RY(1)H11	1370	0.000529385	0.587854523 Hartree
117	RY(1)H12	1371	0.000431540	0.578207868 Hartree
118	RY(1)H13	1372	0.000381948	0.576416643 Hartree
119	RY(1)H14	1373	0.000431540	0.578207868 Hartree
120	CR(1)C1	1374	0.999998205	-10.189715073 Hartree
121	CR(1)C2	1375	0.999998083	-10.187193331 Hartree
122	CR(1)C3	1376	0.999998205	-10.189715073 Hartree
123	CR(1)C4	1377	0.999998120	-10.186715026 Hartree
124	CR(1)C5	1378	0.999998329	-10.199009165 Hartree
125	CR(1)C6	1379	0.999998120	-10.186715026 Hartree
126	CR(1)C8	1380	0.999997843	-10.180455892 Hartree
127	LP(1)C2	1381	0.990680599	-0.574551017 Hartree
128	BD(1)C1-C2	1382, 1383	0.991102685	-0.582031990 Hartree
129	BD(1)C1-C6	1384, 1385	0.831928094	-0.237071468 Hartree
130	BD(2)C1-C6	1386, 1387	0.991435690	-0.481192372 Hartree
131	BD(1)C1-H14	1388, 1389	0.990680599	-0.574551017 Hartree
132	BD(1)C2-C3	1390, 1391	0.992155357	-0.479682836 Hartree
133	BD(1)C2-H13	1392, 1393	0.991102685	-0.582031990 Hartree
134	BD(1)C3-C4	1394, 1395	0.831928094	-0.237071468 Hartree
135	BD(2)C3-C4	1396, 1397	0.991435690	-0.481192372 Hartree
136	BD(1)C3-H12	1398, 1399	0.987748079	-0.564751462 Hartree
137	BD(1)C4-C5	1400, 1401	0.991698907	-0.477439422 Hartree
138	BD(1)C4-H11	1402, 1403	0.987748079	-0.564751462 Hartree
139	BD(1)C5-C6	1404, 1405	0.992894474	-0.576254875 Hartree
140	BD(1)C5-C8	1406, 1407	0.717872922	-0.204493595 Hartree
141	BD(2)C5-C8	1408, 1409	0.991698907	-0.477439422 Hartree
142	BD(1)C6-H7	1410, 1411	0.995185633	-0.478622172 Hartree
143	BD(1)C8-H9	1412, 1413	0.995185633	-0.478622172 Hartree
144	BD(1)C8-H10	1414, 1415	0.389330068	-0.075906556 Hartree
145	BD*(1)C1-C2		0.007339725	0.580048055 Hartree
146	BD*(1)C1-C6		0.006268352	0.606070463 Hartree
147	BD*(2)C1-C6		0.109625044	0.051142650 Hartree
148	BD*(1)C1-H14		0.006102171	0.480236124 Hartree
149	BD*(1)C2-C3		0.007339725	0.580048055 Hartree
150	BD*(1)C2-H13		0.005810495	0.484297743 Hartree
151	BD*(1)C3-C4		0.006268352	0.606070463 Hartree
152	BD*(2)C3-C4		0.109625044	0.051142650 Hartree
153	BD*(1)C3-H12		0.006102171	0.480236124 Hartree
154	BD*(1)C4-C5		0.011883684	0.549869542 Hartree
155	BD*(1)C4-H11		0.006160484	0.479492777 Hartree
156	BD*(1)C5-C6		0.011883684	0.549869542 Hartree
157	BD*(1)C5-C8		0.006084679	0.571805578 Hartree
158	BD*(2)C5-C8		0.007136480	0.054786749 Hartree
159	BD*(1)C6-H7		0.006160484	0.479492777 Hartree
160	BD*(1)C8-H9		0.002204113	0.484905146 Hartree
161	BD*(1)C8-H10		0.002204113	0.484905146 Hartree
162	RY(1)C1	1416	0.002321994	1.269413333 Hartree
163	RY(2)C1	1417	0.001183685	0.721647311 Hartree
164	RY(3)C1	1418	0.000188208	0.838175594 Hartree
165	RY(4)C1	1419	0.000165187	1.820150651 Hartree
166	RY(5)C1	1420	0.000067820	1.046365287 Hartree
167	RY(6)C1	1421	0.000056901	2.326185307 Hartree
168	RY(7)C1	1422	0.000022287	4.195142903 Hartree
169	RY(8)C1	1423	0.000001446	2.149795543 Hartree
170	RY(9)C1	1424	0.000000178	2.354197304 Hartree
171	RY(10)C1	1425	0.000000000	1.708480912 Hartree
172	RY(1)C2	1426	0.002254891	1.271934389 Hartree
173	RY(2)C2	1427	0.001085410	0.717844524 Hartree
174	RY(3)C2	1428	0.000281633	1.954313817 Hartree
175	RY(4)C2	1429	0.000103399	0.735073680 Hartree
176	RY(5)C2	1430	0.000057201	2.353402987 Hartree
177	RY(6)C2	1431	0.000053161	0.996446690 Hartree
178	RY(7)C2	1432	0.000019074	4.245711395 Hartree
179	RY(8)C2	1433	0.000001670	2.165771092 Hartree
180	RY(9)C2	1434	0.000000000	1.707567243 Hartree
181	RY(10)C2	1435	0.000000068	2.330333918 Hartree
182	RY(1)C3	1436	0.002321994	1.269413333 Hartree
183	RY(2)C3	1437	0.001183685	0.721647311 Hartree
184	RY(3)C3	1438	0.000188208	0.838175594 Hartree
185	RY(4)C3	1439	0.000165187	1.820150651 Hartree
186	RY(5)C3	1440	0.000067820	1.046365287 Hartree
187	RY(6)C3	1441	0.000056901	2.326185306 Hartree
188	RY(7)C3	1442	0.000022287	4.195142903 Hartree
189	RY(8)C3	1443	0.000001446	2.149795544 Hartree
190	RY(9)C3	1444	0.000000178	2.354197305 Hartree
191	RY(10)C3	1445	0.000000000	1.708480912 Hartree
192	RY(1)C4	1446	0.002280169	1.277981936 Hartree
193	RY(2)C4	1447	0.001048395	0.787029148 Hartree
194	RY(3)C4	1448	0.000351336	1.850157021 Hartree
195	RY(4)C4	1449	0.000145941	0.844253445 Hartree
196	RY(5)C4	1450	0.000084747	1.265650513 Hartree
197	RY(6)C4	1451	0.000037970	2.382774014 Hartree
198	RY(7)C4	1452	0.000014463	3.761188280 Hartree
199	RY(8)C4	1453	0.000002271	2.394804564 Hartree
200	RY(9)C4	1454	0.000000419	2.342360938 Hartree
201	RY(10)C4	1455	0.000000000	1.707417060 Hartree
202	RY(1)C5	1456	0.002546821	1.277377928 Hartree
203	RY(2)C5	1457	0.002228882	1.220711508 Hartree
204	RY(3)C5	1458	0.000229779	1.914033239 Hartree
205	RY(4)C5	1459	0.000166909	1.148156481 Hartree
206	RY(5)C5	1460	0.000087973	1.652629630 Hartree
207	RY(6)C5	1461	0.000064558	2.350778829 Hartree
208	RY(7)C5	1462	0.000052710	2.772158196 Hartree
209	RY(8)C5	1463	0.000011277	3.126081696 Hartree
210	RY(9)C5	1464	0.000000187	2.348713605 Hartree
211	RY(10)C5	1465	0.000000000	1.469102410 Hartree
212	RY(1)C6	1466	0.002280169	1.277981936 Hartree
213	RY(2)C6	1467	0.001048395	0.787029148 Hartree
214	RY(3)C6	1468	0.000351336	1.850157021 Hartree
215	RY(4)C6	1469	0.000145941	0.844253445 Hartree
216	RY(5)C6	1470	0.000084747	1.265650513 Hartree
217	RY(6)C6	1471	0.000037970	2.382774015 Hartree
218	RY(7)C6	1472	0.000014463	3.761188280 Hartree
219	RY(8)C6	1473	0.000002271	2.394804562 Hartree
220	RY(9)C6	1474	0.000000419	2.342360938 Hartree
221	RY(10)C6	1475	0.000000000	1.707417060 Hartree
222	RY(1)H7	1476	0.000560977	0.588445189 Hartree
223	RY(1)C8	1477	0.001478501	1.150063979 Hartree
224	RY(2)C8	1478	0.000114229	0.716039291 Hartree
225	RY(3)C8	1479	0.000064962	0.618175784 Hartree
226	RY(4)C8	1480	0.000021274	2.253055534 Hartree
227	RY(5)C8	1481	0.000006227	1.710136961 Hartree
228	RY(6)C8	1482	0.000005114	1.903138711 Hartree
229	RY(7)C8	1483	0.000001373	3.013652885 Hartree
230	RY(8)C8	1484	0.000001206	2.127640633 Hartree
231	RY(9)C8	1485	0.000000000	1.911017603 Hartree
232	RY(10)C8	1486	0.000000307	2.184173636 Hartree
233	RY(1)H9	1487	0.000372363	0.623383447 Hartree
234	RY(1)H10	1488	0.000372363	0.623383447 Hartree
235	RY(1)H11	1489	0.000560977	0.588445189 Hartree
236	RY(1)H12	1490	0.000421173	0.577931262 Hartree
237	RY(1)H13	1491	0.000407443	0.577070233 Hartree
238	RY(1)H14	1492	0.000421173	0.577931262 Hartree

Quote

THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13

WebMO Job Summary

286693: C7H7 benzyl radical, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote