WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₇H₇Cl(1+,2)
Symmetry	CS
Basis	6-31G(d)
UB3LYP Energy	-730.838240874 Hartree
Dipole Moment	5.2218 Debye
Server	batch (365845)
CPU time	68.3 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	4.5899077	0.15310284090
b	0.9775951	0.03260906250
c	0.8099166	0.02701590979

Partial Charges

Atom	Symbol	Charge
1	C	-0.508132
2	C	0.195930
3	C	-0.116989
4	C	-0.102002
5	C	-0.063422
6	C	-0.096882
7	C	-0.118942
8	H	0.238772
9	H	0.234967
10	H	0.241691
11	H	0.230672
12	H	0.223503
13	Cl	0.083720
14	H	0.278557
15	H	0.278557

Molecular Orbitals

Display Range		- / 276
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	1	-101.70505 Hartree
2	-	1	-10.45797 Hartree
3	-	1	-10.43960 Hartree
4	-	1	-10.43788 Hartree
5	-	1	-10.42284 Hartree
6	-	1	-10.41590 Hartree
7	-	1	-10.40685 Hartree
8	-	1	-10.40631 Hartree
9	-	1	-9.62142 Hartree
10	-	1	-7.38590 Hartree
11	-	1	-7.37564 Hartree
12	-	1	-7.37491 Hartree
13	-	1	-1.08675 Hartree
14	-	1	-1.03674 Hartree
15	-	1	-0.97368 Hartree
16	-	1	-0.96568 Hartree
17	-	1	-0.87654 Hartree
18	-	1	-0.82106 Hartree
19	-	1	-0.79263 Hartree
20	-	1	-0.72370 Hartree
21	-	1	-0.67678 Hartree
22	-	1	-0.66561 Hartree
23	-	1	-0.65647 Hartree
24	-	1	-0.63659 Hartree
25	-	1	-0.63004 Hartree
26	-	1	-0.58933 Hartree
27	-	1	-0.57994 Hartree
28	-	1	-0.56698 Hartree
29	-	1	-0.55116 Hartree
30	-	1	-0.48262 Hartree
31	-	1	-0.47179 Hartree
32	-	1	-0.46695 Hartree
33	-	1	-0.45640 Hartree
34	-	0	-0.24604 Hartree
35	-	0	-0.21176 Hartree
36	-	0	-0.13461 Hartree
37	-	0	-0.08348 Hartree
38	-	0	-0.08055 Hartree
39	-	0	-0.06162 Hartree
40	-	0	-0.02750 Hartree
41	-	0	-0.02350 Hartree
42	-	0	-0.00824 Hartree
43	-	0	0.00586 Hartree
44	-	0	0.01116 Hartree
45	-	0	0.03256 Hartree
46	-	0	0.08321 Hartree
47	-	0	0.09659 Hartree
48	-	0	0.11574 Hartree
49	-	0	0.12889 Hartree
50	-	0	0.22353 Hartree
51	-	0	0.27205 Hartree
52	-	0	0.28908 Hartree
53	-	0	0.29033 Hartree
54	-	0	0.31295 Hartree
55	-	0	0.31801 Hartree
56	-	0	0.32148 Hartree
57	-	0	0.33892 Hartree
58	-	0	0.34769 Hartree
59	-	0	0.36904 Hartree
60	-	0	0.37838 Hartree
61	-	0	0.39605 Hartree
62	-	0	0.39897 Hartree
63	-	0	0.40685 Hartree
64	-	0	0.41147 Hartree
65	-	0	0.43311 Hartree
66	-	0	0.44753 Hartree
67	-	0	0.46933 Hartree
68	-	0	0.48661 Hartree
69	-	0	0.51067 Hartree
70	-	0	0.55290 Hartree
71	-	0	0.58911 Hartree
72	-	0	0.63463 Hartree
73	-	0	0.64469 Hartree
74	-	0	0.65400 Hartree
75	-	0	0.65812 Hartree
76	-	0	0.68267 Hartree
77	-	0	0.71294 Hartree
78	-	0	0.71918 Hartree
79	-	0	0.72579 Hartree
80	-	0	0.72840 Hartree
81	-	0	0.73878 Hartree
82	-	0	0.79867 Hartree
83	-	0	0.81281 Hartree
84	-	0	0.81910 Hartree
85	-	0	0.82722 Hartree
86	-	0	0.88018 Hartree
87	-	0	0.90952 Hartree
88	-	0	0.92232 Hartree
89	-	0	0.95223 Hartree
90	-	0	0.98800 Hartree
91	-	0	1.01056 Hartree
92	-	0	1.02342 Hartree
93	-	0	1.20373 Hartree
94	-	0	1.20873 Hartree
95	-	0	1.23098 Hartree
96	-	0	1.23363 Hartree
97	-	0	1.25234 Hartree
98	-	0	1.26931 Hartree
99	-	0	1.28308 Hartree
100	-	0	1.31100 Hartree
101	-	0	1.55711 Hartree
102	-	0	1.55898 Hartree
103	-	0	1.63286 Hartree
104	-	0	1.67769 Hartree
105	-	0	1.68276 Hartree
106	-	0	1.68967 Hartree
107	-	0	1.70109 Hartree
108	-	0	1.75276 Hartree
109	-	0	1.81530 Hartree
110	-	0	1.83276 Hartree
111	-	0	1.87993 Hartree
112	-	0	1.89067 Hartree
113	-	0	1.93497 Hartree
114	-	0	1.95229 Hartree
115	-	0	1.98383 Hartree
116	-	0	2.05657 Hartree
117	-	0	2.07381 Hartree
118	-	0	2.09865 Hartree
119	-	0	2.12082 Hartree
120	-	0	2.16114 Hartree
121	-	0	2.33827 Hartree
122	-	0	2.36918 Hartree
123	-	0	2.40021 Hartree
124	-	0	2.46662 Hartree
125	-	0	2.50336 Hartree
126	-	0	2.52076 Hartree
127	-	0	2.52930 Hartree
128	-	0	2.63533 Hartree
129	-	0	2.81829 Hartree
130	-	0	3.14835 Hartree
131	-	0	3.83995 Hartree
132	-	0	3.86429 Hartree
133	-	0	3.90466 Hartree
134	-	0	3.97951 Hartree
135	-	0	4.10374 Hartree
136	-	0	4.11609 Hartree
137	-	0	4.19601 Hartree
138	-	0	4.45613 Hartree
139	-	1	-101.70473 Hartree
140	-	1	-10.45292 Hartree
141	-	1	-10.43773 Hartree
142	-	1	-10.43383 Hartree
143	-	1	-10.42082 Hartree
144	-	1	-10.41509 Hartree
145	-	1	-10.40722 Hartree
146	-	1	-10.40683 Hartree
147	-	1	-9.62113 Hartree
148	-	1	-7.38573 Hartree
149	-	1	-7.37475 Hartree
150	-	1	-7.37462 Hartree
151	-	1	-1.07765 Hartree
152	-	1	-1.03255 Hartree
153	-	1	-0.96555 Hartree
154	-	1	-0.95933 Hartree
155	-	1	-0.87005 Hartree
156	-	1	-0.81549 Hartree
157	-	1	-0.78647 Hartree
158	-	1	-0.72074 Hartree
159	-	1	-0.67320 Hartree
160	-	1	-0.66187 Hartree
161	-	1	-0.64261 Hartree
162	-	1	-0.63599 Hartree
163	-	1	-0.62595 Hartree
164	-	1	-0.58744 Hartree
165	-	1	-0.56535 Hartree
166	-	1	-0.55492 Hartree
167	-	1	-0.54824 Hartree
168	-	1	-0.46736 Hartree
169	-	1	-0.46565 Hartree
170	-	1	-0.45766 Hartree
171	-	0	-0.38842 Hartree
172	-	0	-0.21130 Hartree
173	-	0	-0.19931 Hartree
174	-	0	-0.13365 Hartree
175	-	0	-0.08214 Hartree
176	-	0	-0.06489 Hartree
177	-	0	-0.05963 Hartree
178	-	0	-0.02637 Hartree
179	-	0	-0.01964 Hartree
180	-	0	0.00135 Hartree
181	-	0	0.00925 Hartree
182	-	0	0.01380 Hartree
183	-	0	0.03994 Hartree
184	-	0	0.08652 Hartree
185	-	0	0.09932 Hartree
186	-	0	0.11922 Hartree
187	-	0	0.13155 Hartree
188	-	0	0.22509 Hartree
189	-	0	0.27291 Hartree
190	-	0	0.29542 Hartree
191	-	0	0.29560 Hartree
192	-	0	0.31634 Hartree
193	-	0	0.32338 Hartree
194	-	0	0.32780 Hartree
195	-	0	0.34264 Hartree
196	-	0	0.35294 Hartree
197	-	0	0.38028 Hartree
198	-	0	0.38043 Hartree
199	-	0	0.39901 Hartree
200	-	0	0.40150 Hartree
201	-	0	0.40874 Hartree
202	-	0	0.41776 Hartree
203	-	0	0.44706 Hartree
204	-	0	0.45047 Hartree
205	-	0	0.47476 Hartree
206	-	0	0.49875 Hartree
207	-	0	0.51312 Hartree
208	-	0	0.56432 Hartree
209	-	0	0.59311 Hartree
210	-	0	0.63614 Hartree
211	-	0	0.64770 Hartree
212	-	0	0.65919 Hartree
213	-	0	0.66032 Hartree
214	-	0	0.68345 Hartree
215	-	0	0.71611 Hartree
216	-	0	0.72280 Hartree
217	-	0	0.72903 Hartree
218	-	0	0.73077 Hartree
219	-	0	0.74245 Hartree
220	-	0	0.80163 Hartree
221	-	0	0.81589 Hartree
222	-	0	0.82501 Hartree
223	-	0	0.82851 Hartree
224	-	0	0.88582 Hartree
225	-	0	0.91211 Hartree
226	-	0	0.92411 Hartree
227	-	0	0.95647 Hartree
228	-	0	0.99035 Hartree
229	-	0	1.01293 Hartree
230	-	0	1.03723 Hartree
231	-	0	1.21235 Hartree
232	-	0	1.21274 Hartree
233	-	0	1.23801 Hartree
234	-	0	1.24316 Hartree
235	-	0	1.26580 Hartree
236	-	0	1.28070 Hartree
237	-	0	1.29053 Hartree
238	-	0	1.31713 Hartree
239	-	0	1.56154 Hartree
240	-	0	1.56673 Hartree
241	-	0	1.63941 Hartree
242	-	0	1.68440 Hartree
243	-	0	1.68906 Hartree
244	-	0	1.69349 Hartree
245	-	0	1.70652 Hartree
246	-	0	1.75451 Hartree
247	-	0	1.82124 Hartree
248	-	0	1.83802 Hartree
249	-	0	1.89436 Hartree
250	-	0	1.90265 Hartree
251	-	0	1.94245 Hartree
252	-	0	1.96111 Hartree
253	-	0	1.99802 Hartree
254	-	0	2.05866 Hartree
255	-	0	2.08780 Hartree
256	-	0	2.10471 Hartree
257	-	0	2.12299 Hartree
258	-	0	2.17297 Hartree
259	-	0	2.35497 Hartree
260	-	0	2.37275 Hartree
261	-	0	2.41255 Hartree
262	-	0	2.47152 Hartree
263	-	0	2.50585 Hartree
264	-	0	2.52279 Hartree
265	-	0	2.53123 Hartree
266	-	0	2.64477 Hartree
267	-	0	2.82070 Hartree
268	-	0	3.15127 Hartree
269	-	0	3.84644 Hartree
270	-	0	3.87406 Hartree
271	-	0	3.90659 Hartree
272	-	0	3.98187 Hartree
273	-	0	4.10581 Hartree
274	-	0	4.12200 Hartree
275	-	0	4.20034 Hartree
276	-	0	4.46250 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.26322
2	C	-0.09496
3	C	-0.14291
4	C	-0.08888
5	C	-0.20217
6	C	-0.11189
7	C	-0.11104
8	H	0.14637
9	H	0.14398
10	H	0.14414
11	H	0.14368
12	H	0.14056
13	Cl	0.00697
14	H	0.14468
15	H	0.14468

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.25537
2	C	0.24281
3	C	-0.00259
4	C	-0.13915
5	C	0.18930
6	C	-0.04466
7	C	-0.09938
8	H	0.14545
9	H	0.14176
10	H	0.13296
11	H	0.14463
12	H	0.13607
13	Cl	0.05215
14	H	0.17802
15	H	0.17802

Natural Atomic Orbitals

Display Range		- / 138
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	0.999488625	-10.319532992 Hartree
2	C1 Val(2S)	0.552698022	-0.514126704 Hartree
3	C1 Ryd(3S)	0.000509916	1.083599034 Hartree
4	C1 Ryd(4S)	0.000019295	4.012057793 Hartree
5	C1 Val(2p)	0.492579380	-0.330678857 Hartree
6	C1 Ryd(3p)	0.002687114	0.425052212 Hartree
7	C1 Val(2p)	0.556457549	-0.340886208 Hartree
8	C1 Ryd(3p)	0.002000452	0.481372923 Hartree
9	C1 Val(2p)	0.652746220	-0.331062809 Hartree
10	C1 Ryd(3p)	0.001031555	0.493120595 Hartree
11	C1 Ryd(3d)	0.000709170	1.939373402 Hartree
12	C1 Ryd(3d)	0.000399553	1.574614003 Hartree
13	C1 Ryd(3d)	0.000851202	1.948698203 Hartree
14	C1 Ryd(3d)	0.000534589	1.874318167 Hartree
15	C1 Ryd(3d)	0.000505495	1.832641683 Hartree
16	C2 Cor(1S)	0.999534347	-10.312351318 Hartree
17	C2 Val(2S)	0.472396901	-0.423346198 Hartree
18	C2 Ryd(3S)	0.000429342	0.800948800 Hartree
19	C2 Ryd(4S)	0.000022295	3.978123741 Hartree
20	C2 Val(2p)	0.532850415	-0.286438392 Hartree
21	C2 Ryd(3p)	0.002602029	0.905012768 Hartree
22	C2 Val(2p)	0.542503837	-0.277928453 Hartree
23	C2 Ryd(3p)	0.001845650	0.715626598 Hartree
24	C2 Val(2p)	0.540160411	-0.358321045 Hartree
25	C2 Ryd(3p)	0.000921353	0.463027811 Hartree
26	C2 Ryd(3d)	0.000441790	2.201877077 Hartree
27	C2 Ryd(3d)	0.000346859	1.651587279 Hartree
28	C2 Ryd(3d)	0.000426497	1.661974303 Hartree
29	C2 Ryd(3d)	0.000373725	2.162399522 Hartree
30	C2 Ryd(3d)	0.000102771	2.043051301 Hartree
31	C3 Cor(1S)	0.999528663	-10.277695532 Hartree
32	C3 Val(2S)	0.495237288	-0.409468184 Hartree
33	C3 Ryd(3S)	0.000365029	0.915413977 Hartree
34	C3 Ryd(4S)	0.000020096	3.875089790 Hartree
35	C3 Val(2p)	0.530632122	-0.256762723 Hartree
36	C3 Ryd(3p)	0.002104638	0.569488921 Hartree
37	C3 Val(2p)	0.599342293	-0.276455368 Hartree
38	C3 Ryd(3p)	0.002598185	0.895297060 Hartree
39	C3 Val(2p)	0.511415569	-0.334235788 Hartree
40	C3 Ryd(3p)	0.000204373	0.422481292 Hartree
41	C3 Ryd(3d)	0.000409055	2.153398298 Hartree
42	C3 Ryd(3d)	0.000254464	1.706723220 Hartree
43	C3 Ryd(3d)	0.000230744	1.579181248 Hartree
44	C3 Ryd(3d)	0.000387640	2.184251320 Hartree
45	C3 Ryd(3d)	0.000175686	2.059703237 Hartree
46	C4 Cor(1S)	0.999559429	-10.262407591 Hartree
47	C4 Val(2S)	0.492406381	-0.392691122 Hartree
48	C4 Ryd(3S)	0.000375696	0.996441081 Hartree
49	C4 Ryd(4S)	0.000013894	3.799009969 Hartree
50	C4 Val(2p)	0.575594389	-0.256157782 Hartree
51	C4 Ryd(3p)	0.002807374	0.718208156 Hartree
52	C4 Val(2p)	0.560009314	-0.257117304 Hartree
53	C4 Ryd(3p)	0.002698757	0.695640966 Hartree
54	C4 Val(2p)	0.453748580	-0.305934545 Hartree
55	C4 Ryd(3p)	0.000169295	0.426159676 Hartree
56	C4 Ryd(3d)	0.000397016	2.153512235 Hartree
57	C4 Ryd(3d)	0.000262440	1.665324037 Hartree
58	C4 Ryd(3d)	0.000270853	1.654828108 Hartree
59	C4 Ryd(3d)	0.000349319	2.187214533 Hartree
60	C4 Ryd(3d)	0.000212893	2.076849554 Hartree
61	C5 Cor(1S)	0.999594831	-10.300672891 Hartree
62	C5 Val(2S)	0.516324313	-0.444968621 Hartree
63	C5 Ryd(3S)	0.000242781	0.901352401 Hartree
64	C5 Ryd(4S)	0.000017659	3.859063399 Hartree
65	C5 Val(2p)	0.599369212	-0.274913711 Hartree
66	C5 Ryd(3p)	0.002624692	0.881544752 Hartree
67	C5 Val(2p)	0.527999412	-0.252392329 Hartree
68	C5 Ryd(3p)	0.001920393	0.542206441 Hartree
69	C5 Val(2p)	0.552306355	-0.356358103 Hartree
70	C5 Ryd(3p)	0.000231108	0.407572198 Hartree
71	C5 Ryd(3d)	0.000423289	2.127521837 Hartree
72	C5 Ryd(3d)	0.000235105	1.548428373 Hartree
73	C5 Ryd(3d)	0.000307971	1.670163982 Hartree
74	C5 Ryd(3d)	0.000448825	2.124153671 Hartree
75	C5 Ryd(3d)	0.000125942	2.005410529 Hartree
76	C6 Cor(1S)	0.999565819	-10.273307731 Hartree
77	C6 Val(2S)	0.498907474	-0.406079879 Hartree
78	C6 Ryd(3S)	0.000320960	0.990198715 Hartree
79	C6 Ryd(4S)	0.000018094	3.799499970 Hartree
80	C6 Val(2p)	0.528602889	-0.245718461 Hartree
81	C6 Ryd(3p)	0.002347334	0.522891000 Hartree
82	C6 Val(2p)	0.603778566	-0.268392392 Hartree
83	C6 Ryd(3p)	0.002910915	0.902195776 Hartree
84	C6 Val(2p)	0.473741979	-0.318571752 Hartree
85	C6 Ryd(3p)	0.000175871	0.422245112 Hartree
86	C6 Ryd(3d)	0.000398639	2.162088629 Hartree
87	C6 Ryd(3d)	0.000278881	1.717878464 Hartree
88	C6 Ryd(3d)	0.000258965	1.574306880 Hartree
89	C6 Ryd(3d)	0.000390800	2.156146689 Hartree
90	C6 Ryd(3d)	0.000189027	2.053913310 Hartree
91	C7 Cor(1S)	0.999519470	-10.259100941 Hartree
92	C7 Val(2S)	0.489514678	-0.387564689 Hartree
93	C7 Ryd(3S)	0.000390174	0.950041802 Hartree
94	C7 Ryd(4S)	0.000020719	3.859439364 Hartree
95	C7 Val(2p)	0.582277551	-0.262710755 Hartree
96	C7 Ryd(3p)	0.002778053	0.765863018 Hartree
97	C7 Val(2p)	0.556071479	-0.254079291 Hartree
98	C7 Ryd(3p)	0.002447544	0.695352238 Hartree
99	C7 Val(2p)	0.476251011	-0.311941401 Hartree
100	C7 Ryd(3p)	0.000340153	0.429660016 Hartree
101	C7 Ryd(3d)	0.000396216	2.170181084 Hartree
102	C7 Ryd(3d)	0.000228225	1.661387887 Hartree
103	C7 Ryd(3d)	0.000258990	1.666919901 Hartree
104	C7 Ryd(3d)	0.000353324	2.206603453 Hartree
105	C7 Ryd(3d)	0.000196833	2.092316913 Hartree
106	H8 Val(1S)	0.352964327	-0.063413682 Hartree
107	H8 Ryd(2S)	0.000663335	0.425348719 Hartree
108	H9 Val(1S)	0.355713633	-0.066251744 Hartree
109	H9 Ryd(2S)	0.000308936	0.389833419 Hartree
110	H10 Val(1S)	0.355536674	-0.077725630 Hartree
111	H10 Ryd(2S)	0.000319633	0.384523550 Hartree
112	H11 Val(1S)	0.356026940	-0.064027032 Hartree
113	H11 Ryd(2S)	0.000297805	0.389684698 Hartree
114	H12 Val(1S)	0.359019925	-0.085009175 Hartree
115	H12 Ryd(2S)	0.000420356	0.390028800 Hartree
116	Cl13 Cor(1S)	0.999999949	-100.450300848 Hartree
117	Cl13 Cor(2S)	0.999916290	-10.590141533 Hartree
118	Cl13 Val(3S)	0.927088469	-1.132072723 Hartree
119	Cl13 Ryd(4S)	0.001698075	0.450259622 Hartree
120	Cl13 Ryd(5S)	0.000001543	4.075694614 Hartree
121	Cl13 Cor(2p)	0.999980004	-7.376336013 Hartree
122	Cl13 Val(3p)	0.758850376	-0.441403170 Hartree
123	Cl13 Ryd(4p)	0.001477324	0.367549802 Hartree
124	Cl13 Cor(2p)	0.999980146	-7.374892312 Hartree
125	Cl13 Val(3p)	0.810677401	-0.445486690 Hartree
126	Cl13 Ryd(4p)	0.001389550	0.342459731 Hartree
127	Cl13 Cor(2p)	0.999996760	-7.371774351 Hartree
128	Cl13 Val(3p)	0.986531296	-0.470846988 Hartree
129	Cl13 Ryd(4p)	0.001091037	0.338425447 Hartree
130	Cl13 Ryd(3d)	0.002022687	0.959113777 Hartree
131	Cl13 Ryd(3d)	0.000460808	0.770755289 Hartree
132	Cl13 Ryd(3d)	0.000373911	0.753592570 Hartree
133	Cl13 Ryd(3d)	0.000798406	0.821744979 Hartree
134	Cl13 Ryd(3d)	0.000699428	0.807351113 Hartree
135	H14 Val(1S)	0.354434358	-0.098880164 Hartree
136	H14 Ryd(2S)	0.000882954	0.457520122 Hartree
137	H15 Val(1S)	0.354434358	-0.098880164 Hartree
138	H15 Ryd(2S)	0.000882954	0.457520122 Hartree

Natural Hybrid Orbitals

Display Range		- / 276
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(29.94%)p2.34(70.01%)d0.00(0.05%)	0.492289884	-0.318906176 Hartree
2	BD(1)C2(C1) 2s(32.63%)p2.06(67.34%)d0.00(0.03%)	0.517337404	-0.343113788 Hartree
3	BD(1)C1(Cl13) 1s(20.52%)p3.87(79.32%)d0.01(0.15%)	0.476498132	-0.430746519 Hartree
4	BD(1)Cl13(C1) 13s(15.17%)p5.56(84.33%)d0.03(0.50%)	0.525748231	-0.459298438 Hartree
5	BD(1)C1(H14) 1s(24.77%)p3.03(75.16%)d0.00(0.07%)	0.644116283	-0.372792412 Hartree
6	BD(1)H14(C1) 14s(100.00%)	0.354424882	-0.096805933 Hartree
7	BD(1)C1(H15) 1s(24.77%)p3.03(75.16%)d0.00(0.07%)	0.644116283	-0.372792412 Hartree
8	BD(1)H15(C1) 15s(100.00%)	0.354424882	-0.096805933 Hartree
9	BD(1)C2(C3) 2s(32.56%)p2.07(67.40%)d0.00(0.04%)	0.513255110	-0.324435704 Hartree
10	BD(1)C3(C2) 3s(32.17%)p2.11(67.79%)d0.00(0.05%)	0.485501747	-0.294106250 Hartree
11	BD(1)C2(C7) 2s(34.78%)p1.87(65.19%)d0.00(0.03%)	0.517899892	-0.315563562 Hartree
12	BD(1)C7(C2) 7s(32.34%)p2.09(67.61%)d0.00(0.05%)	0.483457277	-0.271027323 Hartree
13	BD(1)C3(C4) 3s(36.67%)p1.73(63.29%)d0.00(0.04%)	0.504345261	-0.268566107 Hartree
14	BD(1)C4(C3) 4s(35.22%)p1.84(64.73%)d0.00(0.04%)	0.493694943	-0.254640529 Hartree
15	BD(2)C3(C4) 3s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.511587611	-0.333265062 Hartree
16	BD(2)C4(C3) 4s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.453951374	-0.304915413 Hartree
17	BD(1)C3(H12) 3s(31.11%)p2.21(68.84%)d0.00(0.05%)	0.637328816	-0.363999490 Hartree
18	BD(1)H12(C3) 12s(100.00%)	0.359018469	-0.083547028 Hartree
19	BD(1)C4(C5) 4s(32.89%)p2.04(67.07%)d0.00(0.05%)	0.497027536	-0.281237884 Hartree
20	BD(1)C5(C4) 5s(35.03%)p1.85(64.93%)d0.00(0.04%)	0.502233882	-0.290013996 Hartree
21	BD(1)C4(H11) 4s(31.87%)p2.14(68.09%)d0.00(0.05%)	0.639796179	-0.350725173 Hartree
22	BD(1)H11(C4) 11s(100.00%)	0.356025813	-0.063131266 Hartree
23	BD(1)C5(C6) 5s(34.06%)p1.94(65.90%)d0.00(0.04%)	0.502445510	-0.299188691 Hartree
24	BD(1)C6(C5) 6s(32.51%)p2.07(67.44%)d0.00(0.05%)	0.497074420	-0.291802585 Hartree
25	BD(1)C5(H10) 5s(30.88%)p2.24(69.07%)d0.00(0.05%)	0.641159621	-0.367689534 Hartree
26	BD(1)H10(C5) 10s(100.00%)	0.355536261	-0.075791004 Hartree
27	BD(1)C6(C7) 6s(35.98%)p1.78(63.97%)d0.00(0.04%)	0.496162364	-0.256118943 Hartree
28	BD(1)C7(C6) 7s(35.67%)p1.80(64.29%)d0.00(0.04%)	0.502259205	-0.261505681 Hartree
29	BD(2)C6(C7) 6s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.473945027	-0.317893630 Hartree
30	BD(2)C7(C6) 7s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.476457985	-0.310747334 Hartree
31	BD(1)C6(H9) 6s(31.47%)p2.18(68.48%)d0.00(0.05%)	0.640418844	-0.354220394 Hartree
32	BD(1)H9(C6) 9s(100.00%)	0.355712380	-0.065055524 Hartree
33	BD(1)C7(H8) 7s(31.95%)p2.13(68.00%)d0.00(0.04%)	0.644283282	-0.354128275 Hartree
34	BD(1)H8(C7) 8s(100.00%)	0.352959900	-0.061401868 Hartree
35	CR(1)C1 s(100.00%)p0.00(0.00%)	0.999488104	-10.319408059 Hartree
36	CR(1)C2 s(100.00%)p0.00(0.00%)	0.999533890	-10.312723406 Hartree
37	CR(1)C3 s(100.00%)p0.00(0.00%)	0.999529818	-10.278034098 Hartree
38	CR(1)C4 s(100.00%)p0.00(0.00%)	0.999561104	-10.262778672 Hartree
39	CR(1)C5 s(100.00%)p0.00(0.00%)	0.999595479	-10.301003269 Hartree
40	CR(1)C6 s(100.00%)p0.00(0.00%)	0.999567171	-10.273661975 Hartree
41	CR(1)C7 s(100.00%)p0.00(0.00%)	0.999520943	-10.259557234 Hartree
42	CR(1)Cl13 s(100.00%)	0.999999949	-100.450299366 Hartree
43	CR(2)Cl13 s(100.00%)p0.00(0.00%)	0.999916039	-10.590546375 Hartree
44	CR(3)Cl13 s(0.00%)p1.00(100.00%)	0.999980019	-7.376316610 Hartree
45	CR(4)Cl13 s(0.00%)p1.00(100.00%)	0.999980133	-7.374892181 Hartree
46	CR(5)Cl13 s(0.00%)p1.00(100.00%)	0.999996757	-7.371781702 Hartree
47	LP*(1)C2 s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.540277278	-0.358194704 Hartree
48	LP(1)C5 s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.552570965	-0.356653917 Hartree
49	LP(1)Cl13 s(84.96%)p0.18(15.03%)d0.00(0.01%)	0.997712767	-1.070466652 Hartree
50	LP(2)Cl13 s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.987140023	-0.471075897 Hartree
51	LP(3)Cl13 s(0.11%)p99.99(99.86%)d0.33(0.04%)	0.980158365	-0.469828162 Hartree
52	RY*(1)C1 s(0.99%)p90.57(89.27%)d9.89(9.74%)	0.002565530	0.631448439 Hartree
53	RY*(2)C1 s(7.36%)p11.51(84.68%)d1.08(7.96%)	0.002085888	0.607286532 Hartree
54	RY*(3)C1 s(0.00%)p1.00(66.62%)d0.50(33.38%)	0.001455092	0.799158365 Hartree
55	RY*(4)C1 s(0.00%)p1.00(3.66%)d26.34(96.34%)	0.000257976	1.951006309 Hartree
56	RY*(5)C1 s(46.69%)p0.30(13.93%)d0.84(39.38%)	0.000246523	1.335524854 Hartree
57	RY*(6)C1 s(27.21%)p0.16(4.25%)d2.52(68.54%)	0.000069610	1.654901833 Hartree
58	RY*(7)C1 s(0.00%)p1.00(29.82%)d2.35(70.18%)	0.000007789	1.261501141 Hartree
59	RY*(8)C1 s(99.18%)p0.00(0.07%)d0.01(0.75%)	0.000003926	3.990025306 Hartree
60	RY*(9)C1 s(17.32%)p0.45(7.81%)d4.32(74.86%)	0.000010756	1.625400729 Hartree
61	RY*(10)C1 s(1.25%)p0.19(0.24%)d78.84(98.51%)	0.000006358	1.786952518 Hartree
62	RY*(1)C2 s(4.39%)p20.50(89.93%)d1.29(5.68%)	0.002692868	1.000075457 Hartree
63	RY*(2)C2 s(0.28%)p99.99(95.76%)d14.08(3.96%)	0.001849397	0.801040985 Hartree
64	RY*(3)C2 s(0.00%)p1.00(80.85%)d0.24(19.15%)	0.001106956	0.686245253 Hartree
65	RY*(4)C2 s(0.00%)p1.00(2.47%)d39.44(97.53%)	0.000382261	1.626514464 Hartree
66	RY*(5)C2 s(86.69%)p0.04(3.12%)d0.12(10.19%)	0.000336023	0.951179722 Hartree
67	RY*(6)C2 s(7.40%)p0.42(3.08%)d12.10(89.53%)	0.000114026	2.048267966 Hartree
68	RY*(7)C2 s(0.00%)p1.00(16.70%)d4.99(83.30%)	0.000088626	1.463703334 Hartree
69	RY*(8)C2 s(11.21%)p0.68(7.57%)d7.25(81.23%)	0.000054271	2.189497694 Hartree
70	RY*(9)C2 s(89.83%)p0.01(0.48%)d0.11(9.70%)	0.000016387	3.763564008 Hartree
71	RY*(10)C2 s(0.24%)p0.63(0.15%)d99.99(99.61%)	0.000013835	2.049186075 Hartree
72	RY*(1)C3 s(0.09%)p99.99(92.79%)d78.35(7.12%)	0.002525698	1.043223809 Hartree
73	RY*(2)C3 s(1.20%)p79.59(95.49%)d2.76(3.31%)	0.001331939	0.611336134 Hartree
74	RY*(3)C3 s(0.00%)p1.00(28.86%)d2.47(71.14%)	0.000344697	1.326134614 Hartree
75	RY*(4)C3 s(0.00%)p1.00(60.15%)d0.66(39.85%)	0.000171194	0.899485522 Hartree
76	RY*(5)C3 s(95.89%)p0.02(1.81%)d0.02(2.30%)	0.000157961	0.843035014 Hartree
77	RY*(6)C3 s(8.73%)p0.28(2.43%)d10.17(88.84%)	0.000045511	2.185946190 Hartree
78	RY*(7)C3 s(92.89%)p0.01(0.59%)d0.07(6.51%)	0.000011939	3.833517026 Hartree
79	RY*(8)C3 s(0.81%)p8.22(6.66%)d99.99(92.53%)	0.000012225	2.050027501 Hartree
80	RY*(9)C3 s(0.00%)p1.00(11.04%)d8.06(88.96%)	0.000001647	1.481794897 Hartree
81	RY*(10)C3 s(0.42%)p0.73(0.31%)d99.99(99.26%)	0.000009781	2.069881067 Hartree
82	RY*(1)C4 s(0.21%)p99.99(92.81%)d33.94(6.98%)	0.002583658	1.055415800 Hartree
83	RY*(2)C4 s(0.34%)p99.99(98.62%)d3.04(1.04%)	0.001560614	0.507607067 Hartree
84	RY*(3)C4 s(0.00%)p1.00(0.01%)d99.99(99.99%)	0.000323059	1.731656304 Hartree
85	RY*(4)C4 s(0.00%)p1.00(90.17%)d0.11(9.83%)	0.000176216	0.511495613 Hartree
86	RY*(5)C4 s(94.16%)p0.00(0.21%)d0.06(5.63%)	0.000125729	0.991286261 Hartree
87	RY*(6)C4 s(2.76%)p0.47(1.29%)d34.80(95.95%)	0.000045635	2.113712776 Hartree
88	RY*(7)C4 s(99.92%)p0.00(0.02%)d0.00(0.06%)	0.000013040	3.867601778 Hartree
89	RY*(8)C4 s(0.00%)p1.00(9.88%)d9.12(90.12%)	0.000000521	1.502140773 Hartree
90	RY*(9)C4 s(2.49%)p2.85(7.11%)d36.27(90.40%)	0.000008849	1.983120862 Hartree
91	RY*(10)C4 s(0.14%)p0.34(0.05%)d99.99(99.81%)	0.000007177	2.089140411 Hartree
92	RY*(1)C5 s(0.60%)p99.99(90.64%)d14.67(8.76%)	0.002320614	1.084098808 Hartree
93	RY*(2)C5 s(0.02%)p99.99(97.68%)d99.99(2.30%)	0.001135526	0.542084272 Hartree
94	RY*(3)C5 s(0.00%)p1.00(0.04%)d99.99(99.96%)	0.000320824	1.679971221 Hartree
95	RY*(4)C5 s(0.00%)p1.00(84.93%)d0.18(15.07%)	0.000188581	0.544093083 Hartree
96	RY*(5)C5 s(89.51%)p0.00(0.11%)d0.12(10.37%)	0.000108877	0.874266940 Hartree
97	RY*(6)C5 s(0.74%)p3.12(2.30%)d99.99(96.96%)	0.000058954	2.076485971 Hartree
98	RY*(7)C5 s(50.81%)p0.01(0.70%)d0.95(48.49%)	0.000024282	3.009605400 Hartree
99	RY*(8)C5 s(50.54%)p0.00(0.02%)d0.98(49.44%)	0.000001515	2.919410202 Hartree
100	RY*(9)C5 s(7.81%)p1.11(8.65%)d10.70(83.54%)	0.000007087	1.920249374 Hartree
101	RY*(10)C5 s(0.00%)p1.00(15.06%)d5.64(84.94%)	0.000000169	1.402396064 Hartree
102	RY*(1)C6 s(0.41%)p99.99(92.37%)d17.84(7.23%)	0.002577647	1.062640311 Hartree
103	RY*(2)C6 s(0.09%)p99.99(98.62%)d13.98(1.28%)	0.001419377	0.523133440 Hartree
104	RY*(3)C6 s(0.00%)p0.00(0.01%)d1.00(99.99%)	0.000335833	1.719463097 Hartree
105	RY*(4)C6 s(0.00%)p1.00(88.82%)d0.13(11.18%)	0.000173668	0.520856674 Hartree
106	RY*(5)C6 s(92.97%)p0.00(0.07%)d0.07(6.96%)	0.000125084	0.940182003 Hartree
107	RY*(6)C6 s(3.69%)p0.41(1.52%)d25.72(94.80%)	0.000053244	2.113266210 Hartree
108	RY*(7)C6 s(98.32%)p0.00(0.12%)d0.02(1.57%)	0.000014323	3.903707619 Hartree
109	RY*(8)C6 s(0.00%)p1.00(11.23%)d7.91(88.77%)	0.000001167	1.473432563 Hartree
110	RY*(9)C6 s(4.15%)p1.76(7.32%)d21.34(88.53%)	0.000009657	1.955307719 Hartree
111	RY*(10)C6 s(0.41%)p0.22(0.09%)d99.99(99.50%)	0.000008384	2.071002220 Hartree
112	RY*(1)C7 s(0.01%)p99.99(93.59%)d99.99(6.40%)	0.002609053	1.026042830 Hartree
113	RY*(2)C7 s(0.12%)p99.99(98.08%)d14.88(1.80%)	0.001612044	0.579224288 Hartree
114	RY*(3)C7 s(0.00%)p1.00(89.16%)d0.12(10.84%)	0.000357506	0.551016254 Hartree
115	RY*(4)C7 s(0.00%)p1.00(7.94%)d11.59(92.06%)	0.000255793	1.626515214 Hartree
116	RY*(5)C7 s(93.07%)p0.00(0.32%)d0.07(6.62%)	0.000146962	0.935562630 Hartree
117	RY*(6)C7 s(3.68%)p0.37(1.38%)d25.82(94.94%)	0.000042159	2.125221510 Hartree
118	RY*(7)C7 s(79.48%)p0.00(0.34%)d0.25(20.18%)	0.000021310	3.688421851 Hartree
119	RY*(8)C7 s(0.00%)p1.00(2.96%)d32.80(97.04%)	0.000007096	1.579242270 Hartree
120	RY*(9)C7 s(10.72%)p0.59(6.28%)d7.74(83.00%)	0.000009050	2.070323894 Hartree
121	RY*(10)C7 s(12.96%)p0.01(0.11%)d6.71(86.93%)	0.000004756	2.297763706 Hartree
122	RY*(1)H8 s(100.00%)	0.000667762	0.423336904 Hartree
123	RY*(1)H9 s(100.00%)	0.000310189	0.388637199 Hartree
124	RY*(1)H10 s(100.00%)	0.000320045	0.382588924 Hartree
125	RY*(1)H11 s(100.00%)	0.000298932	0.388788933 Hartree
126	RY*(1)H12 s(100.00%)	0.000421811	0.388566653 Hartree
127	RY*(1)Cl13 s(0.00%)p1.00(59.20%)d0.69(40.80%)	0.001303069	0.457008155 Hartree
128	RY*(2)Cl13 s(0.07%)p99.99(52.75%)d99.99(47.18%)	0.000874876	0.511241444 Hartree
129	RY*(3)Cl13 s(32.45%)p1.36(44.13%)d0.72(23.42%)	0.000176165	0.405861023 Hartree
130	RY*(4)Cl13 s(15.46%)p0.56(8.69%)d4.91(75.85%)	0.000014865	0.995279554 Hartree
131	RY*(5)Cl13 s(52.32%)p0.90(46.93%)d0.01(0.75%)	0.000002606	0.323762849 Hartree
132	RY*(6)Cl13 s(98.61%)p0.01(0.60%)d0.01(0.79%)	0.000000196	4.049164423 Hartree
133	RY*(7)Cl13 s(0.00%)p1.00(23.42%)d3.27(76.58%)	0.000009640	0.716922212 Hartree
134	RY*(8)Cl13 s(0.00%)p1.00(17.41%)d4.74(82.59%)	0.000004323	0.689079198 Hartree
135	RY*(9)Cl13 s(0.16%)p99.99(46.76%)d99.99(53.08%)	0.000008999	0.711469823 Hartree
136	RY*(10)Cl13 s(0.68%)p1.37(0.93%)d99.99(98.39%)	0.000006439	0.808409018 Hartree
137	RY*(1)H14 s(100.00%)	0.000892430	0.455445890 Hartree
138	RY*(1)H15 s(100.00%)	0.000892430	0.455445890 Hartree
139	BD(1)C1(C2) 1s(29.94%)p2.34(70.01%)d0.00(0.05%)	0.500069845	-0.321942221 Hartree
140	BD(1)C2(C1) 2s(32.63%)p2.06(67.34%)d0.00(0.03%)	0.509025767	-0.328597419 Hartree
141	BD(1)C1(Cl13) 1s(20.52%)p3.87(79.32%)d0.01(0.15%)	0.476858509	-0.430026094 Hartree
142	BD(1)Cl13(C1) 13s(15.17%)p5.56(84.33%)d0.03(0.50%)	0.525512449	-0.458795183 Hartree
143	BD(1)C1(H14) 1s(24.77%)p3.03(75.16%)d0.00(0.07%)	0.636312272	-0.370184472 Hartree
144	BD(1)H14(C1) 14s(100.00%)	0.321320678	-0.079479195 Hartree
145	BD(1)C1(H15) 1s(24.77%)p3.03(75.16%)d0.00(0.07%)	0.636312272	-0.370184472 Hartree
146	BD(1)H15(C1) 15s(100.00%)	0.321320678	-0.079479195 Hartree
147	BD(1)C2(C3) 2s(32.56%)p2.07(67.40%)d0.00(0.04%)	0.508610413	-0.306209710 Hartree
148	BD(1)C3(C2) 3s(32.17%)p2.11(67.79%)d0.00(0.05%)	0.489675665	-0.286355389 Hartree
149	BD(1)C2(C7) 2s(34.78%)p1.87(65.19%)d0.00(0.03%)	0.510489225	-0.296856701 Hartree
150	BD(1)C7(C2) 7s(32.34%)p2.09(67.61%)d0.00(0.05%)	0.490705076	-0.270125682 Hartree
151	BD(1)C3(C4) 3s(36.67%)p1.73(63.29%)d0.00(0.04%)	0.500455144	-0.262578794 Hartree
152	BD(1)C4(C3) 4s(35.22%)p1.84(64.73%)d0.00(0.04%)	0.497625077	-0.258647733 Hartree
153	BD(2)C3(C4) 3s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.375605293	-0.303315588 Hartree
154	BD(2)C4(C3) 4s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.490164604	-0.313649230 Hartree
155	BD(1)C3(H12) 3s(31.11%)p2.21(68.84%)d0.00(0.05%)	0.633064671	-0.356996945 Hartree
156	BD(1)H12(C3) 12s(100.00%)	0.363491149	-0.085704471 Hartree
157	BD(1)C4(C5) 4s(32.89%)p2.04(67.07%)d0.00(0.05%)	0.506430761	-0.283850875 Hartree
158	BD(1)C5(C4) 5s(35.03%)p1.85(64.93%)d0.00(0.04%)	0.492667499	-0.269707914 Hartree
159	BD(1)C4(H11) 4s(31.87%)p2.14(68.09%)d0.00(0.05%)	0.640988370	-0.352369116 Hartree
160	BD(1)H11(C4) 11s(100.00%)	0.355053809	-0.062745105 Hartree
161	BD(1)C5(C6) 5s(34.06%)p1.94(65.90%)d0.00(0.04%)	0.495079005	-0.278181000 Hartree
162	BD(1)C6(C5) 6s(32.51%)p2.07(67.44%)d0.00(0.05%)	0.504213908	-0.287876353 Hartree
163	BD(1)C5(H10) 5s(30.88%)p2.24(69.07%)d0.00(0.05%)	0.630040881	-0.349566673 Hartree
164	BD(1)H10(C5) 10s(100.00%)	0.366714393	-0.081284067 Hartree
165	BD(1)C6(C7) 6s(35.98%)p1.78(63.97%)d0.00(0.04%)	0.495215984	-0.254495565 Hartree
166	BD(1)C7(C6) 7s(35.67%)p1.80(64.29%)d0.00(0.04%)	0.503269352	-0.262565546 Hartree
167	BD(2)C6(C7) 6s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.403012003	-0.303075258 Hartree
168	BD(2)C7(C6) 7s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.457520199	-0.307267960 Hartree
169	BD(1)C6(H9) 6s(31.47%)p2.18(68.48%)d0.00(0.05%)	0.638368920	-0.350667077 Hartree
170	BD(1)H9(C6) 9s(100.00%)	0.357920578	-0.066196095 Hartree
171	BD(1)C7(H8) 7s(31.95%)p2.13(68.00%)d0.00(0.04%)	0.643709507	-0.352989239 Hartree
172	BD(1)H8(C7) 8s(100.00%)	0.353845988	-0.061867236 Hartree
173	CR(1)C1 s(100.00%)p0.00(0.00%)	0.999486501	-10.319435422 Hartree
174	CR(1)C2 s(100.00%)p0.00(0.00%)	0.999528606	-10.308197411 Hartree
175	CR(1)C3 s(100.00%)p0.00(0.00%)	0.999526763	-10.276203930 Hartree
176	CR(1)C4 s(100.00%)p0.00(0.00%)	0.999561546	-10.263558246 Hartree
177	CR(1)C5 s(100.00%)p0.00(0.00%)	0.999589748	-10.295831464 Hartree
178	CR(1)C6 s(100.00%)p0.00(0.00%)	0.999566863	-10.272920028 Hartree
179	CR(1)C7 s(100.00%)p0.00(0.00%)	0.999520296	-10.259513978 Hartree
180	CR(1)Cl13 s(100.00%)	0.999999948	-100.450007470 Hartree
181	CR(2)Cl13 s(100.00%)p0.00(0.00%)	0.999915951	-10.590233606 Hartree
182	CR(3)Cl13 s(0.00%)p1.00(100.00%)	0.999980110	-7.376158355 Hartree
183	CR(4)Cl13 s(0.00%)p1.00(100.00%)	0.999980218	-7.374722307 Hartree
184	CR(5)Cl13 s(0.00%)p1.00(100.00%)	0.999982198	-7.370632741 Hartree
185	LP*(1)C2 s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.223460379	-0.285845141 Hartree
186	LP(1)C5 s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.189367041	-0.274962333 Hartree
187	LP(1)Cl13 s(84.96%)p0.18(15.03%)d0.00(0.01%)	0.997717503	-1.068007399 Hartree
188	LP(2)Cl13 s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.980704474	-0.469097855 Hartree
189	LP(3)Cl13 s(0.11%)p99.99(99.86%)d0.33(0.04%)	0.941719942	-0.464092705 Hartree
190	RY*(1)C1 s(0.99%)p90.57(89.27%)d9.89(9.74%)	0.002529826	0.636172679 Hartree
191	RY*(2)C1 s(7.36%)p11.51(84.68%)d1.08(7.96%)	0.002045646	0.612201389 Hartree
192	RY*(3)C1 s(0.00%)p1.00(66.62%)d0.50(33.38%)	0.001363126	0.871716221 Hartree
193	RY*(4)C1 s(0.00%)p1.00(3.66%)d26.34(96.34%)	0.000247546	1.351031927 Hartree
194	RY*(5)C1 s(46.69%)p0.30(13.93%)d0.84(39.38%)	0.000071847	1.657368392 Hartree
195	RY*(6)C1 s(27.21%)p0.16(4.25%)d2.52(68.54%)	0.000053979	1.848024660 Hartree
196	RY*(7)C1 s(0.00%)p1.00(29.82%)d2.35(70.18%)	0.000012038	1.608993254 Hartree
197	RY*(8)C1 s(99.18%)p0.00(0.07%)d0.01(0.75%)	0.000003429	3.976330649 Hartree
198	RY*(9)C1 s(17.32%)p0.45(7.81%)d4.32(74.86%)	0.000001246	1.301493485 Hartree
199	RY*(10)C1 s(1.25%)p0.19(0.24%)d78.84(98.51%)	0.000006891	1.794955589 Hartree
200	RY*(1)C2 s(4.39%)p20.50(89.93%)d1.29(5.68%)	0.002713884	1.005653445 Hartree
201	RY*(2)C2 s(0.28%)p99.99(95.76%)d14.08(3.96%)	0.001845050	0.804693010 Hartree
202	RY*(3)C2 s(0.00%)p1.00(80.85%)d0.24(19.15%)	0.000629235	0.907504304 Hartree
203	RY*(4)C2 s(0.00%)p1.00(2.47%)d39.44(97.53%)	0.000319716	0.983172305 Hartree
204	RY*(5)C2 s(86.69%)p0.04(3.12%)d0.12(10.19%)	0.000267773	1.538790975 Hartree
205	RY*(6)C2 s(7.40%)p0.42(3.08%)d12.10(89.53%)	0.000104288	1.401845533 Hartree
206	RY*(7)C2 s(0.00%)p1.00(16.70%)d4.99(83.30%)	0.000109223	2.022912149 Hartree
207	RY*(8)C2 s(11.21%)p0.68(7.57%)d7.25(81.23%)	0.000054964	2.200126882 Hartree
208	RY*(9)C2 s(89.83%)p0.01(0.48%)d0.11(9.70%)	0.000016282	3.777420337 Hartree
209	RY*(10)C2 s(0.24%)p0.63(0.15%)d99.99(99.61%)	0.000012685	2.086860092 Hartree
210	RY*(1)C3 s(0.09%)p99.99(92.79%)d78.35(7.12%)	0.002472330	1.050205276 Hartree
211	RY*(2)C3 s(1.20%)p79.59(95.49%)d2.76(3.31%)	0.001331674	0.611193027 Hartree
212	RY*(3)C3 s(0.00%)p1.00(28.86%)d2.47(71.14%)	0.000157553	0.864457909 Hartree
213	RY*(4)C3 s(0.00%)p1.00(60.15%)d0.66(39.85%)	0.000145469	0.803065677 Hartree
214	RY*(5)C3 s(95.89%)p0.02(1.81%)d0.02(2.30%)	0.000076850	1.514512024 Hartree
215	RY*(6)C3 s(8.73%)p0.28(2.43%)d10.17(88.84%)	0.000046283	2.177008585 Hartree
216	RY*(7)C3 s(92.89%)p0.01(0.59%)d0.07(6.51%)	0.000010940	3.848364297 Hartree
217	RY*(8)C3 s(0.81%)p8.22(6.66%)d99.99(92.53%)	0.000012063	2.031559759 Hartree
218	RY*(9)C3 s(0.00%)p1.00(11.04%)d8.06(88.96%)	0.000011084	2.086033506 Hartree
219	RY*(10)C3 s(0.42%)p0.73(0.31%)d99.99(99.26%)	0.000001011	1.422141330 Hartree
220	RY*(1)C4 s(0.21%)p99.99(92.81%)d33.94(6.98%)	0.002499040	1.062631549 Hartree
221	RY*(2)C4 s(0.34%)p99.99(98.62%)d3.04(1.04%)	0.001539720	0.511094180 Hartree
222	RY*(3)C4 s(0.00%)p1.00(0.01%)d99.99(99.99%)	0.000130261	1.015529362 Hartree
223	RY*(4)C4 s(0.00%)p1.00(90.17%)d0.11(9.83%)	0.000108592	0.646831186 Hartree
224	RY*(5)C4 s(94.16%)p0.00(0.21%)d0.06(5.63%)	0.000046722	2.110908123 Hartree
225	RY*(6)C4 s(2.76%)p0.47(1.29%)d34.80(95.95%)	0.000025567	1.606018990 Hartree
226	RY*(7)C4 s(99.92%)p0.00(0.02%)d0.00(0.06%)	0.000012124	3.849570053 Hartree
227	RY*(8)C4 s(0.00%)p1.00(9.88%)d9.12(90.12%)	0.000011282	2.074093310 Hartree
228	RY*(9)C4 s(2.49%)p2.85(7.11%)d36.27(90.40%)	0.000008781	1.976595398 Hartree
229	RY*(10)C4 s(0.14%)p0.34(0.05%)d99.99(99.81%)	0.000000088	1.488092624 Hartree
230	RY*(1)C5 s(0.60%)p99.99(90.64%)d14.67(8.76%)	0.002326726	1.086328573 Hartree
231	RY*(2)C5 s(0.02%)p99.99(97.68%)d99.99(2.30%)	0.001158233	0.542249297 Hartree
232	RY*(3)C5 s(0.00%)p1.00(0.04%)d99.99(99.96%)	0.000255660	1.690195973 Hartree
233	RY*(4)C5 s(0.00%)p1.00(84.93%)d0.18(15.07%)	0.000103470	0.867806236 Hartree
234	RY*(5)C5 s(89.51%)p0.00(0.11%)d0.12(10.37%)	0.000057604	2.081895664 Hartree
235	RY*(6)C5 s(0.74%)p3.12(2.30%)d99.99(96.96%)	0.000025469	0.586950555 Hartree
236	RY*(7)C5 s(50.81%)p0.01(0.70%)d0.95(48.49%)	0.000010897	3.966680222 Hartree
237	RY*(8)C5 s(50.54%)p0.00(0.02%)d0.98(49.44%)	0.000010270	1.895277162 Hartree
238	RY*(9)C5 s(7.81%)p1.11(8.65%)d10.70(83.54%)	0.000000181	1.430364634 Hartree
239	RY*(10)C5 s(0.00%)p1.00(15.06%)d5.64(84.94%)	0.000008668	2.072838948 Hartree
240	RY*(1)C6 s(0.41%)p99.99(92.37%)d17.84(7.23%)	0.002511934	1.070218701 Hartree
241	RY*(2)C6 s(0.09%)p99.99(98.62%)d13.98(1.28%)	0.001415883	0.525040434 Hartree
242	RY*(3)C6 s(0.00%)p0.00(0.01%)d1.00(99.99%)	0.000126486	0.955582167 Hartree
243	RY*(4)C6 s(0.00%)p1.00(88.82%)d0.13(11.18%)	0.000120144	1.087205295 Hartree
244	RY*(5)C6 s(92.97%)p0.00(0.07%)d0.07(6.96%)	0.000054134	2.116721478 Hartree
245	RY*(6)C6 s(3.69%)p0.41(1.52%)d25.72(94.80%)	0.000013302	3.885135270 Hartree
246	RY*(7)C6 s(98.32%)p0.00(0.12%)d0.02(1.57%)	0.000016691	1.366884038 Hartree
247	RY*(8)C6 s(0.00%)p1.00(11.23%)d7.91(88.77%)	0.000010968	2.077214688 Hartree
248	RY*(9)C6 s(4.15%)p1.76(7.32%)d21.34(88.53%)	0.000009762	1.955889050 Hartree
249	RY*(10)C6 s(0.41%)p0.22(0.09%)d99.99(99.50%)	0.000000027	1.277363132 Hartree
250	RY*(1)C7 s(0.01%)p99.99(93.59%)d99.99(6.40%)	0.002539872	1.028789545 Hartree
251	RY*(2)C7 s(0.12%)p99.99(98.08%)d14.88(1.80%)	0.001613530	0.584534332 Hartree
252	RY*(3)C7 s(0.00%)p1.00(89.16%)d0.12(10.84%)	0.000253627	0.564430984 Hartree
253	RY*(4)C7 s(0.00%)p1.00(7.94%)d11.59(92.06%)	0.000153307	0.955529302 Hartree
254	RY*(5)C7 s(93.07%)p0.00(0.32%)d0.07(6.62%)	0.000043654	2.116820539 Hartree
255	RY*(6)C7 s(3.68%)p0.37(1.38%)d25.82(94.94%)	0.000010278	1.984174268 Hartree
256	RY*(7)C7 s(79.48%)p0.00(0.34%)d0.25(20.18%)	0.000015742	1.630740999 Hartree
257	RY*(8)C7 s(0.00%)p1.00(2.96%)d32.80(97.04%)	0.000017878	3.951474684 Hartree
258	RY*(9)C7 s(10.72%)p0.59(6.28%)d7.74(83.00%)	0.000001697	1.568396812 Hartree
259	RY*(10)C7 s(12.96%)p0.01(0.11%)d6.71(86.93%)	0.000009248	2.105723826 Hartree
260	RY*(1)H8 s(100.00%)	0.000700207	0.423376457 Hartree
261	RY*(1)H9 s(100.00%)	0.000323577	0.388815811 Hartree
262	RY*(1)H10 s(100.00%)	0.000327011	0.383456377 Hartree
263	RY*(1)H11 s(100.00%)	0.000315386	0.388716926 Hartree
264	RY*(1)H12 s(100.00%)	0.000442799	0.388895199 Hartree
265	RY*(1)Cl13 s(0.00%)p1.00(59.20%)d0.69(40.80%)	0.001207996	0.455857469 Hartree
266	RY*(2)Cl13 s(0.07%)p99.99(52.75%)d99.99(47.18%)	0.000906042	0.512202829 Hartree
267	RY*(3)Cl13 s(32.45%)p1.36(44.13%)d0.72(23.42%)	0.000178456	0.406516391 Hartree
268	RY*(4)Cl13 s(15.46%)p0.56(8.69%)d4.91(75.85%)	0.000015287	1.000396702 Hartree
269	RY*(5)Cl13 s(52.32%)p0.90(46.93%)d0.01(0.75%)	0.000002503	0.325726892 Hartree
270	RY*(6)Cl13 s(98.61%)p0.01(0.60%)d0.01(0.79%)	0.000000209	4.042733087 Hartree
271	RY*(7)Cl13 s(0.00%)p1.00(23.42%)d3.27(76.58%)	0.000006276	0.714955733 Hartree
272	RY*(8)Cl13 s(0.00%)p1.00(17.41%)d4.74(82.59%)	0.000000463	0.699134536 Hartree
273	RY*(9)Cl13 s(0.16%)p99.99(46.76%)d99.99(53.08%)	0.000009501	0.712985691 Hartree
274	RY*(10)Cl13 s(0.68%)p1.37(0.93%)d99.99(98.39%)	0.000006983	0.811271160 Hartree
275	RY*(1)H14 s(100.00%)	0.000663911	0.458610059 Hartree
276	RY*(1)H15 s(100.00%)	0.000663911	0.458610059 Hartree

Natural Bond Orbitals

Display Range		- / 276
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	1, 2	0.993522590	-0.874935442 Hartree
2	BD(1)C1-Cl13	3, 4	0.996742404	-0.846906907 Hartree
3	BD(1)C1-H14	5, 6	0.987901673	-0.715683080 Hartree
4	BD(1)C1-H15	7, 8	0.987901673	-0.715683080 Hartree
5	BD(1)C2-C3	9, 10	0.987910236	-0.896068122 Hartree
6	BD(1)C2-C7	11, 12	0.990328283	-0.908323622 Hartree
7	BD(1)C3-C4	13, 14	0.991638215	-0.922321228 Hartree
8	BD(2)C3-C4	15, 16	0.826860672	-0.465510186 Hartree
9	BD(1)C3-H12	17, 18	0.990826074	-0.730575613 Hartree
10	BD(1)C4-C5	19, 20	0.992469813	-0.902875769 Hartree
11	BD(1)C4-H11	21, 22	0.990160296	-0.717387761 Hartree
12	BD(1)C5-C6	23, 24	0.992635903	-0.896918896 Hartree
13	BD(1)C5-H10	25, 26	0.992401510	-0.734936617 Hartree
14	BD(1)C6-C7	27, 28	0.991726367	-0.917998855 Hartree
15	BD(2)C6-C7	29, 30	0.806670556	-0.459198171 Hartree
16	BD(1)C6-H9	31, 32	0.990898798	-0.720816559 Hartree
17	BD(1)C7-H8	33, 34	0.989627835	-0.716692031 Hartree
18	CR(1)C1	35	0.999488104	-10.319408059 Hartree
19	CR(1)C2	36	0.999533890	-10.312723406 Hartree
20	CR(1)C3	37	0.999529818	-10.278034098 Hartree
21	CR(1)C4	38	0.999561104	-10.262778672 Hartree
22	CR(1)C5	39	0.999595479	-10.301003269 Hartree
23	CR(1)C6	40	0.999567171	-10.273661975 Hartree
24	CR(1)C7	41	0.999520943	-10.259557234 Hartree
25	CR(1)Cl13	42	0.999999949	-100.450299366 Hartree
26	CR(2)Cl13	43	0.999916039	-10.590546369 Hartree
27	CR(3)Cl13	44	0.999980019	-7.376316610 Hartree
28	CR(4)Cl13	45	0.999980133	-7.374892181 Hartree
29	CR(5)Cl13	46	0.999996757	-7.371781702 Hartree
30	LP*(1)C2	47	0.540277278	-0.358194704 Hartree
31	LP(1)C5	48	0.552570965	-0.356653917 Hartree
32	LP(1)Cl13	49	0.997712766	-1.070466652 Hartree
33	LP(2)Cl13	50	0.987140023	-0.471075897 Hartree
34	LP(3)Cl13	51	0.980158365	-0.469828162 Hartree
35	RY*(1)C1	52	0.002565530	0.631448439 Hartree
36	RY*(2)C1	53	0.002085888	0.607286532 Hartree
37	RY*(3)C1	54	0.001455092	0.799158365 Hartree
38	RY*(4)C1	55	0.000257976	1.951006309 Hartree
39	RY*(5)C1	56	0.000246523	1.335524854 Hartree
40	RY*(6)C1	57	0.000069610	1.654901833 Hartree
41	RY*(7)C1	58	0.000007789	1.261501141 Hartree
42	RY*(8)C1	59	0.000003926	3.990025306 Hartree
43	RY*(9)C1	60	0.000010756	1.625400729 Hartree
44	RY*(10)C1	61	0.000006358	1.786952518 Hartree
45	RY*(1)C2	62	0.002692868	1.000075457 Hartree
46	RY*(2)C2	63	0.001849397	0.801040985 Hartree
47	RY*(3)C2	64	0.001106956	0.686245253 Hartree
48	RY*(4)C2	65	0.000382261	1.626514464 Hartree
49	RY*(5)C2	66	0.000336023	0.951179722 Hartree
50	RY*(6)C2	67	0.000114026	2.048267966 Hartree
51	RY*(7)C2	68	0.000088626	1.463703334 Hartree
52	RY*(8)C2	69	0.000054271	2.189497694 Hartree
53	RY*(9)C2	70	0.000016387	3.763564008 Hartree
54	RY*(10)C2	71	0.000013835	2.049186075 Hartree
55	RY*(1)C3	72	0.002525698	1.043223809 Hartree
56	RY*(2)C3	73	0.001331939	0.611336134 Hartree
57	RY*(3)C3	74	0.000344697	1.326134614 Hartree
58	RY*(4)C3	75	0.000171194	0.899485522 Hartree
59	RY*(5)C3	76	0.000157961	0.843035014 Hartree
60	RY*(6)C3	77	0.000045511	2.185946190 Hartree
61	RY*(7)C3	78	0.000011939	3.833517026 Hartree
62	RY*(8)C3	79	0.000012225	2.050027501 Hartree
63	RY*(9)C3	80	0.000001647	1.481794897 Hartree
64	RY*(10)C3	81	0.000009781	2.069881067 Hartree
65	RY*(1)C4	82	0.002583658	1.055415800 Hartree
66	RY*(2)C4	83	0.001560614	0.507607067 Hartree
67	RY*(3)C4	84	0.000323059	1.731656304 Hartree
68	RY*(4)C4	85	0.000176216	0.511495613 Hartree
69	RY*(5)C4	86	0.000125729	0.991286261 Hartree
70	RY*(6)C4	87	0.000045635	2.113712776 Hartree
71	RY*(7)C4	88	0.000013040	3.867601778 Hartree
72	RY*(8)C4	89	0.000000521	1.502140773 Hartree
73	RY*(9)C4	90	0.000008849	1.983120862 Hartree
74	RY*(10)C4	91	0.000007177	2.089140411 Hartree
75	RY*(1)C5	92	0.002320614	1.084098808 Hartree
76	RY*(2)C5	93	0.001135526	0.542084272 Hartree
77	RY*(3)C5	94	0.000320824	1.679971221 Hartree
78	RY*(4)C5	95	0.000188581	0.544093083 Hartree
79	RY*(5)C5	96	0.000108877	0.874266940 Hartree
80	RY*(6)C5	97	0.000058954	2.076485971 Hartree
81	RY*(7)C5	98	0.000024282	3.009605400 Hartree
82	RY*(8)C5	99	0.000001515	2.919410202 Hartree
83	RY*(9)C5	100	0.000007087	1.920249374 Hartree
84	RY*(10)C5	101	0.000000169	1.402396064 Hartree
85	RY*(1)C6	102	0.002577647	1.062640311 Hartree
86	RY*(2)C6	103	0.001419377	0.523133440 Hartree
87	RY*(3)C6	104	0.000335833	1.719463097 Hartree
88	RY*(4)C6	105	0.000173668	0.520856674 Hartree
89	RY*(5)C6	106	0.000125084	0.940182003 Hartree
90	RY*(6)C6	107	0.000053244	2.113266210 Hartree
91	RY*(7)C6	108	0.000014323	3.903707619 Hartree
92	RY*(8)C6	109	0.000001167	1.473432563 Hartree
93	RY*(9)C6	110	0.000009657	1.955307719 Hartree
94	RY*(10)C6	111	0.000008384	2.071002220 Hartree
95	RY*(1)C7	112	0.002609053	1.026042830 Hartree
96	RY*(2)C7	113	0.001612044	0.579224288 Hartree
97	RY*(3)C7	114	0.000357506	0.551016254 Hartree
98	RY*(4)C7	115	0.000255793	1.626515214 Hartree
99	RY*(5)C7	116	0.000146962	0.935562630 Hartree
100	RY*(6)C7	117	0.000042159	2.125221510 Hartree
101	RY*(7)C7	118	0.000021310	3.688421851 Hartree
102	RY*(8)C7	119	0.000007096	1.579242270 Hartree
103	RY*(9)C7	120	0.000009050	2.070323894 Hartree
104	RY*(10)C7	121	0.000004756	2.297763706 Hartree
105	RY*(1)H8	122	0.000667762	0.423336904 Hartree
106	RY*(1)H9	123	0.000310189	0.388637199 Hartree
107	RY*(1)H10	124	0.000320045	0.382588924 Hartree
108	RY*(1)H11	125	0.000298932	0.388788933 Hartree
109	RY*(1)H12	126	0.000421811	0.388566653 Hartree
110	RY*(1)Cl13	127	0.001303069	0.457008155 Hartree
111	RY*(2)Cl13	128	0.000874876	0.511241444 Hartree
112	RY*(3)Cl13	129	0.000176165	0.405861023 Hartree
113	RY*(4)Cl13	130	0.000014865	0.995279554 Hartree
114	RY*(5)Cl13	131	0.000002606	0.323762849 Hartree
115	RY*(6)Cl13	132	0.000000196	4.049164423 Hartree
116	RY*(7)Cl13	133	0.000009640	0.716922212 Hartree
117	RY*(8)Cl13	134	0.000004323	0.689079198 Hartree
118	RY*(9)Cl13	135	0.000008999	0.711469823 Hartree
119	RY*(10)Cl13	136	0.000006439	0.808409018 Hartree
120	RY*(1)H14	137	0.000892430	0.455445890 Hartree
121	RY*(1)H15	138	0.000892430	0.455445890 Hartree
122	BD*(1)C1-C2		0.016104697	0.212915478 Hartree
123	BD*(1)C1-Cl13		0.005503959	-0.043138050 Hartree
124	BD*(1)C1-H14		0.010639492	0.246084735 Hartree
125	BD*(1)C1-H15		0.010639492	0.246084735 Hartree
126	BD*(1)C2-C3		0.010846620	0.277526168 Hartree
127	BD*(1)C2-C7		0.011028887	0.321732737 Hartree
128	BD*(1)C3-C4		0.006401988	0.399114592 Hartree
129	BD*(2)C3-C4		0.138678312	-0.172670289 Hartree
130	BD*(1)C3-H12		0.005521211	0.283029095 Hartree
131	BD*(1)C4-C5		0.006791604	0.331623889 Hartree
132	BD*(1)C4-H11		0.005661695	0.303531321 Hartree
133	BD*(1)C5-C6		0.006884026	0.305927621 Hartree
134	BD*(1)C5-H10		0.004294372	0.291456079 Hartree
135	BD*(1)C6-C7		0.006695202	0.400374231 Hartree
136	BD*(2)C6-C7		0.143732456	-0.169442793 Hartree
137	BD*(1)C6-H9		0.005232425	0.301540642 Hartree
138	BD*(1)C7-H8		0.007615347	0.301161889 Hartree
139	BD(1)C1-C2	139, 140	0.993254465	-0.871043094 Hartree
140	BD(1)C1-Cl13	141, 142	0.996788511	-0.846455668 Hartree
141	BD(1)C1-H14	143, 144	0.950666872	-0.704312167 Hartree
142	BD(1)C1-H15	145, 146	0.950666872	-0.704312168 Hartree
143	BD(1)C2-C3	147, 148	0.987339158	-0.883119362 Hartree
144	BD(1)C2-C7	149, 150	0.989942576	-0.898271012 Hartree
145	BD(1)C3-C4	151, 152	0.991599901	-0.921790037 Hartree
146	BD(2)C3-C4	153, 154	0.847962400	-0.458879349 Hartree
147	BD(1)C3-H12	155, 156	0.990869920	-0.727644017 Hartree
148	BD(1)C4-C5	157, 158	0.992197618	-0.894096737 Hartree
149	BD(1)C4-H11	159, 160	0.990306428	-0.717921005 Hartree
150	BD(1)C5-C6	161, 162	0.992285338	-0.884415021 Hartree
151	BD(1)C5-H10	163, 164	0.992313781	-0.727524286 Hartree
152	BD(1)C6-C7	165, 166	0.991735755	-0.918314070 Hartree
153	BD(2)C6-C7	167, 168	0.849107408	-0.456657040 Hartree
154	BD(1)C6-H9	169, 170	0.990951608	-0.719223133 Hartree
155	BD(1)C7-H8	171, 172	0.989787000	-0.716097530 Hartree
156	CR(1)C1	173	0.999486501	-10.319435422 Hartree
157	CR(1)C2	174	0.999528606	-10.308197411 Hartree
158	CR(1)C3	175	0.999526763	-10.276203930 Hartree
159	CR(1)C4	176	0.999561546	-10.263558246 Hartree
160	CR(1)C5	177	0.999589748	-10.295831464 Hartree
161	CR(1)C6	178	0.999566863	-10.272920028 Hartree
162	CR(1)C7	179	0.999520296	-10.259513978 Hartree
163	CR(1)Cl13	180	0.999999948	-100.450007470 Hartree
164	CR(2)Cl13	181	0.999915951	-10.590233606 Hartree
165	CR(3)Cl13	182	0.999980110	-7.376158355 Hartree
166	CR(4)Cl13	183	0.999980218	-7.374722307 Hartree
167	CR(5)Cl13	184	0.999982198	-7.370632741 Hartree
168	LP*(1)C2	185	0.223460379	-0.285845141 Hartree
169	LP(1)C5	186	0.189367041	-0.274962333 Hartree
170	LP(1)Cl13	187	0.997717503	-1.068007399 Hartree
171	LP(2)Cl13	188	0.980704474	-0.469097855 Hartree
172	LP(3)Cl13	189	0.941719942	-0.464092705 Hartree
173	RY*(1)C1	190	0.002529826	0.636172679 Hartree
174	RY*(2)C1	191	0.002045646	0.612201389 Hartree
175	RY*(3)C1	192	0.001363126	0.871716221 Hartree
176	RY*(4)C1	193	0.000247546	1.351031927 Hartree
177	RY*(5)C1	194	0.000071847	1.657368392 Hartree
178	RY*(6)C1	195	0.000053979	1.848024660 Hartree
179	RY*(7)C1	196	0.000012038	1.608993254 Hartree
180	RY*(8)C1	197	0.000003429	3.976330649 Hartree
181	RY*(9)C1	198	0.000001246	1.301493485 Hartree
182	RY*(10)C1	199	0.000006891	1.794955589 Hartree
183	RY*(1)C2	200	0.002713884	1.005653445 Hartree
184	RY*(2)C2	201	0.001845050	0.804693010 Hartree
185	RY*(3)C2	202	0.000629235	0.907504304 Hartree
186	RY*(4)C2	203	0.000319716	0.983172305 Hartree
187	RY*(5)C2	204	0.000267773	1.538790975 Hartree
188	RY*(6)C2	205	0.000104288	1.401845533 Hartree
189	RY*(7)C2	206	0.000109223	2.022912149 Hartree
190	RY*(8)C2	207	0.000054964	2.200126882 Hartree
191	RY*(9)C2	208	0.000016282	3.777420337 Hartree
192	RY*(10)C2	209	0.000012685	2.086860092 Hartree
193	RY*(1)C3	210	0.002472330	1.050205276 Hartree
194	RY*(2)C3	211	0.001331674	0.611193027 Hartree
195	RY*(3)C3	212	0.000157553	0.864457909 Hartree
196	RY*(4)C3	213	0.000145469	0.803065677 Hartree
197	RY*(5)C3	214	0.000076850	1.514512024 Hartree
198	RY*(6)C3	215	0.000046283	2.177008585 Hartree
199	RY*(7)C3	216	0.000010940	3.848364297 Hartree
200	RY*(8)C3	217	0.000012063	2.031559759 Hartree
201	RY*(9)C3	218	0.000011084	2.086033506 Hartree
202	RY*(10)C3	219	0.000001011	1.422141330 Hartree
203	RY*(1)C4	220	0.002499040	1.062631549 Hartree
204	RY*(2)C4	221	0.001539720	0.511094180 Hartree
205	RY*(3)C4	222	0.000130261	1.015529362 Hartree
206	RY*(4)C4	223	0.000108592	0.646831186 Hartree
207	RY*(5)C4	224	0.000046722	2.110908123 Hartree
208	RY*(6)C4	225	0.000025567	1.606018990 Hartree
209	RY*(7)C4	226	0.000012124	3.849570053 Hartree
210	RY*(8)C4	227	0.000011282	2.074093310 Hartree
211	RY*(9)C4	228	0.000008781	1.976595398 Hartree
212	RY*(10)C4	229	0.000000088	1.488092624 Hartree
213	RY*(1)C5	230	0.002326726	1.086328573 Hartree
214	RY*(2)C5	231	0.001158233	0.542249297 Hartree
215	RY*(3)C5	232	0.000255660	1.690195973 Hartree
216	RY*(4)C5	233	0.000103470	0.867806236 Hartree
217	RY*(5)C5	234	0.000057604	2.081895664 Hartree
218	RY*(6)C5	235	0.000025469	0.586950555 Hartree
219	RY*(7)C5	236	0.000010897	3.966680222 Hartree
220	RY*(8)C5	237	0.000010270	1.895277162 Hartree
221	RY*(9)C5	238	0.000000181	1.430364634 Hartree
222	RY*(10)C5	239	0.000008668	2.072838948 Hartree
223	RY*(1)C6	240	0.002511934	1.070218701 Hartree
224	RY*(2)C6	241	0.001415883	0.525040434 Hartree
225	RY*(3)C6	242	0.000126486	0.955582167 Hartree
226	RY*(4)C6	243	0.000120144	1.087205295 Hartree
227	RY*(5)C6	244	0.000054134	2.116721478 Hartree
228	RY*(6)C6	245	0.000013302	3.885135270 Hartree
229	RY*(7)C6	246	0.000016691	1.366884038 Hartree
230	RY*(8)C6	247	0.000010968	2.077214688 Hartree
231	RY*(9)C6	248	0.000009762	1.955889050 Hartree
232	RY*(10)C6	249	0.000000027	1.277363132 Hartree
233	RY*(1)C7	250	0.002539872	1.028789545 Hartree
234	RY*(2)C7	251	0.001613530	0.584534332 Hartree
235	RY*(3)C7	252	0.000253627	0.564430984 Hartree
236	RY*(4)C7	253	0.000153307	0.955529302 Hartree
237	RY*(5)C7	254	0.000043654	2.116820539 Hartree
238	RY*(6)C7	255	0.000010278	1.984174268 Hartree
239	RY*(7)C7	256	0.000015742	1.630740999 Hartree
240	RY*(8)C7	257	0.000017878	3.951474684 Hartree
241	RY*(9)C7	258	0.000001697	1.568396812 Hartree
242	RY*(10)C7	259	0.000009248	2.105723826 Hartree
243	RY*(1)H8	260	0.000700207	0.423376457 Hartree
244	RY*(1)H9	261	0.000323577	0.388815811 Hartree
245	RY*(1)H10	262	0.000327011	0.383456377 Hartree
246	RY*(1)H11	263	0.000315386	0.388716926 Hartree
247	RY*(1)H12	264	0.000442799	0.388895199 Hartree
248	RY*(1)Cl13	265	0.001207996	0.455857469 Hartree
249	RY*(2)Cl13	266	0.000906042	0.512202829 Hartree
250	RY*(3)Cl13	267	0.000178456	0.406516391 Hartree
251	RY*(4)Cl13	268	0.000015287	1.000396702 Hartree
252	RY*(5)Cl13	269	0.000002503	0.325726892 Hartree
253	RY*(6)Cl13	270	0.000000209	4.042733087 Hartree
254	RY*(7)Cl13	271	0.000006276	0.714955733 Hartree
255	RY*(8)Cl13	272	0.000000463	0.699134536 Hartree
256	RY*(9)Cl13	273	0.000009501	0.712985691 Hartree
257	RY*(10)Cl13	274	0.000006983	0.811271160 Hartree
258	RY*(1)H14	275	0.000663911	0.458610059 Hartree
259	RY*(1)H15	276	0.000663911	0.458610059 Hartree
260	BD*(1)C1-C2		0.015841147	0.220503454 Hartree
261	BD*(1)C1-Cl13		0.005582447	-0.042365610 Hartree
262	BD*(1)C1-H14		0.006966078	0.254648501 Hartree
263	BD*(1)C1-H15		0.006966078	0.254648501 Hartree
264	BD*(1)C2-C3		0.010946920	0.290554263 Hartree
265	BD*(1)C2-C7		0.011251724	0.331288630 Hartree
266	BD*(1)C3-C4		0.006480320	0.400563511 Hartree
267	BD*(2)C3-C4		0.017807497	-0.158085469 Hartree
268	BD*(1)C3-H12		0.005685900	0.284942601 Hartree
269	BD*(1)C4-C5		0.006900641	0.340537948 Hartree
270	BD*(1)C4-H11		0.005735752	0.302806783 Hartree
271	BD*(1)C5-C6		0.007007575	0.318357667 Hartree
272	BD*(1)C5-H10		0.004441493	0.296673546 Hartree
273	BD*(1)C6-C7		0.006749581	0.401252959 Hartree
274	BD*(2)C6-C7		0.011424794	-0.153686178 Hartree
275	BD*(1)C6-H9		0.005337890	0.302359961 Hartree
276	BD*(1)C7-H8		0.007768494	0.301241055 Hartree

Quote

ALMOST ALL THE CHEMICAL PROCESSES WHICH OCCUR IN NATURE, WHETHER IN ANIMAL OR VEGETABLE ORGANISMS, OR IN THE NON-LIVING SURFACE OF THE EARTH ... TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890

WebMO Job Summary

356196: benzyl chloride molecular ion, Natural Bond Orbitals - 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

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