WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit
Stoichiometry	C₈H₇ClO
Symmetry	CS
Basis	6-311+G(2d,p)
RB3LYP Energy	-844.636721922 Hartree
Dipole Moment	2.4469 Debye
Server	batch (126913)
CPU time	903.8 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	3.6997579	0.12341063964
b	0.5524097	0.01842640418
c	0.4820802	0.01608046457

Partial Charges

Atom	Symbol	Charge
1	C	-0.516435
2	C	0.382376
3	C	0.783407
4	C	-0.850635
5	C	-0.810868
6	C	1.310616
7	C	-0.770301
8	C	0.050776
9	H	0.133845
10	H	0.121713
11	Cl	-0.028714
12	H	0.119084
13	H	0.101543
14	O	-0.459715
15	H	0.153270
16	H	0.140019
17	H	0.140019

Molecular Orbitals

Display Range		- / 320
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-101.56732 Hartree
2	-	2	-19.12065 Hartree
3	-	2	-10.27330 Hartree
4	-	2	-10.25736 Hartree
5	-	2	-10.20686 Hartree
6	-	2	-10.20350 Hartree
7	-	2	-10.20221 Hartree
8	-	2	-10.20177 Hartree
9	-	2	-10.19951 Hartree
10	-	2	-10.18324 Hartree
11	-	2	-9.48163 Hartree
12	-	2	-7.24610 Hartree
13	-	2	-7.23667 Hartree
14	-	2	-7.23616 Hartree
15	-	2	-1.05518 Hartree
16	-	2	-0.91235 Hartree
17	-	2	-0.85966 Hartree
18	-	2	-0.78457 Hartree
19	-	2	-0.77634 Hartree
20	-	2	-0.74164 Hartree
21	-	2	-0.64303 Hartree
22	-	2	-0.63730 Hartree
23	-	2	-0.57628 Hartree
24	-	2	-0.52232 Hartree
25	-	2	-0.49968 Hartree
26	-	2	-0.47933 Hartree
27	-	2	-0.46996 Hartree
28	-	2	-0.45947 Hartree
29	-	2	-0.45419 Hartree
30	-	2	-0.43680 Hartree
31	-	2	-0.41644 Hartree
32	-	2	-0.41255 Hartree
33	-	2	-0.39007 Hartree
34	-	2	-0.38059 Hartree
35	-	2	-0.37728 Hartree
36	-	2	-0.34660 Hartree
37	-	2	-0.32933 Hartree
38	-	2	-0.28621 Hartree
39	-	2	-0.26783 Hartree
40	-	2	-0.26772 Hartree
41	-	0	-0.07845 Hartree
42	-	0	-0.04062 Hartree
43	-	0	-0.01014 Hartree
44	-	0	0.00358 Hartree
45	-	0	0.00943 Hartree
46	-	0	0.01086 Hartree
47	-	0	0.02046 Hartree
48	-	0	0.03708 Hartree
49	-	0	0.03998 Hartree
50	-	0	0.04015 Hartree
51	-	0	0.04884 Hartree
52	-	0	0.06438 Hartree
53	-	0	0.06544 Hartree
54	-	0	0.07163 Hartree
55	-	0	0.07461 Hartree
56	-	0	0.07789 Hartree
57	-	0	0.08648 Hartree
58	-	0	0.09538 Hartree
59	-	0	0.10564 Hartree
60	-	0	0.11073 Hartree
61	-	0	0.11848 Hartree
62	-	0	0.12382 Hartree
63	-	0	0.13052 Hartree
64	-	0	0.13423 Hartree
65	-	0	0.13989 Hartree
66	-	0	0.14016 Hartree
67	-	0	0.14192 Hartree
68	-	0	0.15741 Hartree
69	-	0	0.15924 Hartree
70	-	0	0.16324 Hartree
71	-	0	0.17283 Hartree
72	-	0	0.18187 Hartree
73	-	0	0.18783 Hartree
74	-	0	0.19151 Hartree
75	-	0	0.20096 Hartree
76	-	0	0.20168 Hartree
77	-	0	0.20536 Hartree
78	-	0	0.21054 Hartree
79	-	0	0.21253 Hartree
80	-	0	0.22085 Hartree
81	-	0	0.22721 Hartree
82	-	0	0.23331 Hartree
83	-	0	0.23781 Hartree
84	-	0	0.24389 Hartree
85	-	0	0.25028 Hartree
86	-	0	0.26781 Hartree
87	-	0	0.27267 Hartree
88	-	0	0.27836 Hartree
89	-	0	0.28110 Hartree
90	-	0	0.29651 Hartree
91	-	0	0.29766 Hartree
92	-	0	0.30664 Hartree
93	-	0	0.31534 Hartree
94	-	0	0.32476 Hartree
95	-	0	0.32721 Hartree
96	-	0	0.35626 Hartree
97	-	0	0.37330 Hartree
98	-	0	0.39799 Hartree
99	-	0	0.40600 Hartree
100	-	0	0.40836 Hartree
101	-	0	0.41872 Hartree
102	-	0	0.43302 Hartree
103	-	0	0.44170 Hartree
104	-	0	0.44273 Hartree
105	-	0	0.44286 Hartree
106	-	0	0.46657 Hartree
107	-	0	0.47327 Hartree
108	-	0	0.47800 Hartree
109	-	0	0.48731 Hartree
110	-	0	0.50595 Hartree
111	-	0	0.50832 Hartree
112	-	0	0.51554 Hartree
113	-	0	0.51705 Hartree
114	-	0	0.52787 Hartree
115	-	0	0.53254 Hartree
116	-	0	0.54563 Hartree
117	-	0	0.54725 Hartree
118	-	0	0.57414 Hartree
119	-	0	0.57785 Hartree
120	-	0	0.58547 Hartree
121	-	0	0.59264 Hartree
122	-	0	0.61281 Hartree
123	-	0	0.61310 Hartree
124	-	0	0.62537 Hartree
125	-	0	0.63752 Hartree
126	-	0	0.64566 Hartree
127	-	0	0.65426 Hartree
128	-	0	0.67122 Hartree
129	-	0	0.67736 Hartree
130	-	0	0.68482 Hartree
131	-	0	0.68502 Hartree
132	-	0	0.69849 Hartree
133	-	0	0.70258 Hartree
134	-	0	0.72002 Hartree
135	-	0	0.74384 Hartree
136	-	0	0.74839 Hartree
137	-	0	0.75978 Hartree
138	-	0	0.76657 Hartree
139	-	0	0.77737 Hartree
140	-	0	0.78344 Hartree
141	-	0	0.78676 Hartree
142	-	0	0.80616 Hartree
143	-	0	0.81990 Hartree
144	-	0	0.82448 Hartree
145	-	0	0.83525 Hartree
146	-	0	0.84200 Hartree
147	-	0	0.85073 Hartree
148	-	0	0.85557 Hartree
149	-	0	0.91370 Hartree
150	-	0	0.91866 Hartree
151	-	0	0.92488 Hartree
152	-	0	0.96855 Hartree
153	-	0	0.98399 Hartree
154	-	0	1.00892 Hartree
155	-	0	1.01648 Hartree
156	-	0	1.03746 Hartree
157	-	0	1.04180 Hartree
158	-	0	1.08780 Hartree
159	-	0	1.10202 Hartree
160	-	0	1.11318 Hartree
161	-	0	1.13851 Hartree
162	-	0	1.13862 Hartree
163	-	0	1.14827 Hartree
164	-	0	1.16093 Hartree
165	-	0	1.16292 Hartree
166	-	0	1.18768 Hartree
167	-	0	1.19827 Hartree
168	-	0	1.21887 Hartree
169	-	0	1.23998 Hartree
170	-	0	1.24016 Hartree
171	-	0	1.27420 Hartree
172	-	0	1.29005 Hartree
173	-	0	1.29321 Hartree
174	-	0	1.29675 Hartree
175	-	0	1.32390 Hartree
176	-	0	1.32754 Hartree
177	-	0	1.34038 Hartree
178	-	0	1.34444 Hartree
179	-	0	1.35618 Hartree
180	-	0	1.41093 Hartree
181	-	0	1.43834 Hartree
182	-	0	1.48492 Hartree
183	-	0	1.48959 Hartree
184	-	0	1.54503 Hartree
185	-	0	1.57986 Hartree
186	-	0	1.59932 Hartree
187	-	0	1.60777 Hartree
188	-	0	1.63506 Hartree
189	-	0	1.64857 Hartree
190	-	0	1.69276 Hartree
191	-	0	1.70710 Hartree
192	-	0	1.72922 Hartree
193	-	0	1.74118 Hartree
194	-	0	1.76145 Hartree
195	-	0	1.79126 Hartree
196	-	0	1.81083 Hartree
197	-	0	1.84134 Hartree
198	-	0	1.85296 Hartree
199	-	0	1.93839 Hartree
200	-	0	1.96083 Hartree
201	-	0	1.96516 Hartree
202	-	0	2.00424 Hartree
203	-	0	2.08544 Hartree
204	-	0	2.10082 Hartree
205	-	0	2.21244 Hartree
206	-	0	2.21936 Hartree
207	-	0	2.24618 Hartree
208	-	0	2.27787 Hartree
209	-	0	2.28605 Hartree
210	-	0	2.33098 Hartree
211	-	0	2.34812 Hartree
212	-	0	2.34922 Hartree
213	-	0	2.36997 Hartree
214	-	0	2.37251 Hartree
215	-	0	2.40027 Hartree
216	-	0	2.45033 Hartree
217	-	0	2.47440 Hartree
218	-	0	2.47869 Hartree
219	-	0	2.50661 Hartree
220	-	0	2.54964 Hartree
221	-	0	2.57093 Hartree
222	-	0	2.60593 Hartree
223	-	0	2.61331 Hartree
224	-	0	2.61735 Hartree
225	-	0	2.63842 Hartree
226	-	0	2.65880 Hartree
227	-	0	2.70008 Hartree
228	-	0	2.74199 Hartree
229	-	0	2.74603 Hartree
230	-	0	2.77321 Hartree
231	-	0	2.78159 Hartree
232	-	0	2.79064 Hartree
233	-	0	2.79328 Hartree
234	-	0	2.83054 Hartree
235	-	0	2.83539 Hartree
236	-	0	2.85741 Hartree
237	-	0	2.89916 Hartree
238	-	0	2.91892 Hartree
239	-	0	2.95562 Hartree
240	-	0	3.00922 Hartree
241	-	0	3.04530 Hartree
242	-	0	3.05520 Hartree
243	-	0	3.08363 Hartree
244	-	0	3.09484 Hartree
245	-	0	3.09876 Hartree
246	-	0	3.13285 Hartree
247	-	0	3.17255 Hartree
248	-	0	3.19246 Hartree
249	-	0	3.24607 Hartree
250	-	0	3.25721 Hartree
251	-	0	3.27064 Hartree
252	-	0	3.28919 Hartree
253	-	0	3.32954 Hartree
254	-	0	3.33557 Hartree
255	-	0	3.35399 Hartree
256	-	0	3.35503 Hartree
257	-	0	3.36590 Hartree
258	-	0	3.38531 Hartree
259	-	0	3.41935 Hartree
260	-	0	3.42646 Hartree
261	-	0	3.45708 Hartree
262	-	0	3.46198 Hartree
263	-	0	3.47301 Hartree
264	-	0	3.52514 Hartree
265	-	0	3.53331 Hartree
266	-	0	3.54681 Hartree
267	-	0	3.55425 Hartree
268	-	0	3.56481 Hartree
269	-	0	3.58614 Hartree
270	-	0	3.59975 Hartree
271	-	0	3.60200 Hartree
272	-	0	3.62129 Hartree
273	-	0	3.63738 Hartree
274	-	0	3.66270 Hartree
275	-	0	3.68091 Hartree
276	-	0	3.71995 Hartree
277	-	0	3.75732 Hartree
278	-	0	3.76036 Hartree
279	-	0	3.80572 Hartree
280	-	0	3.82944 Hartree
281	-	0	3.87285 Hartree
282	-	0	3.90487 Hartree
283	-	0	3.92288 Hartree
284	-	0	3.94062 Hartree
285	-	0	4.00996 Hartree
286	-	0	4.03476 Hartree
287	-	0	4.07490 Hartree
288	-	0	4.10898 Hartree
289	-	0	4.15042 Hartree
290	-	0	4.18711 Hartree
291	-	0	4.29206 Hartree
292	-	0	4.36426 Hartree
293	-	0	4.47664 Hartree
294	-	0	4.51764 Hartree
295	-	0	4.65309 Hartree
296	-	0	4.80351 Hartree
297	-	0	4.87469 Hartree
298	-	0	5.07388 Hartree
299	-	0	5.27626 Hartree
300	-	0	5.39337 Hartree
301	-	0	6.04630 Hartree
302	-	0	6.81018 Hartree
303	-	0	6.86957 Hartree
304	-	0	7.04665 Hartree
305	-	0	7.24311 Hartree
306	-	0	7.29202 Hartree
307	-	0	9.87792 Hartree
308	-	0	23.61489 Hartree
309	-	0	23.92796 Hartree
310	-	0	23.98392 Hartree
311	-	0	24.00060 Hartree
312	-	0	24.06154 Hartree
313	-	0	24.10672 Hartree
314	-	0	24.14486 Hartree
315	-	0	24.18047 Hartree
316	-	0	25.86407 Hartree
317	-	0	26.27032 Hartree
318	-	0	27.35501 Hartree
319	-	0	50.04555 Hartree
320	-	0	215.87719 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.66530
2	C	0.56278
3	C	-0.15913
4	C	-0.15966
5	C	-0.23079
6	C	-0.02003
7	C	-0.22672
8	C	-0.13628
9	H	0.23850
10	H	0.22785
11	Cl	0.01666
12	H	0.22713
13	H	0.21495
14	O	-0.56202
15	H	0.23072
16	H	0.22067
17	H	0.22067

Natural Atomic Orbitals

Display Range		- / 320
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999987460	-10.183137161 Hartree
2	C1 Val(2s)	1.119316760	-0.203898828 Hartree
3	C1 Ryd(3s)	0.000235737	1.234323414 Hartree
4	C1 Ryd(4s)	0.000157768	3.530291614 Hartree
5	C1 Ryd(5s)	0.000002565	20.117684449 Hartree
6	C1 Val(2p)	1.126627767	-0.105530998 Hartree
7	C1 Ryd(3p)	0.001295140	0.520494415 Hartree
8	C1 Ryd(4p)	0.000122695	1.835445859 Hartree
9	C1 Ryd(5p)	0.000027329	2.487014591 Hartree
10	C1 Val(2p)	1.204953841	-0.115540840 Hartree
11	C1 Ryd(3p)	0.001907798	0.698791141 Hartree
12	C1 Ryd(4p)	0.000139663	1.508977039 Hartree
13	C1 Ryd(5p)	0.000018265	2.456012713 Hartree
14	C1 Val(2p)	1.204593901	-0.119477873 Hartree
15	C1 Ryd(3p)	0.000201359	0.520632660 Hartree
16	C1 Ryd(4p)	0.000044419	1.189617225 Hartree
17	C1 Ryd(5p)	0.000002296	2.212381560 Hartree
18	C1 Ryd(3d)	0.001516702	1.829750321 Hartree
19	C1 Ryd(4d)	0.000047267	3.352511053 Hartree
20	C1 Ryd(3d)	0.000948785	1.523709348 Hartree
21	C1 Ryd(4d)	0.000043505	3.372173290 Hartree
22	C1 Ryd(3d)	0.000818313	1.560477445 Hartree
23	C1 Ryd(4d)	0.000042122	2.944286004 Hartree
24	C1 Ryd(3d)	0.000950570	1.668788940 Hartree
25	C1 Ryd(4d)	0.000083407	3.401605370 Hartree
26	C1 Ryd(3d)	0.001201155	1.703955257 Hartree
27	C1 Ryd(4d)	0.000012166	3.291950020 Hartree
28	C2 Cor(1s)	1.999985977	-10.273196783 Hartree
29	C2 Val(2s)	0.848277244	-0.103620332 Hartree
30	C2 Ryd(3s)	0.003918459	0.947834914 Hartree
31	C2 Ryd(4s)	0.000185024	12.950750404 Hartree
32	C2 Ryd(5s)	0.000009908	3.327063717 Hartree
33	C2 Val(2p)	0.866573011	-0.003238143 Hartree
34	C2 Ryd(3p)	0.013334914	1.169509656 Hartree
35	C2 Ryd(4p)	0.000160329	2.423581576 Hartree
36	C2 Ryd(5p)	0.000042147	1.824018695 Hartree
37	C2 Val(2p)	0.958135640	-0.022617224 Hartree
38	C2 Ryd(3p)	0.006524410	1.165289666 Hartree
39	C2 Ryd(4p)	0.000279588	2.541421077 Hartree
40	C2 Ryd(5p)	0.000176112	1.842563353 Hartree
41	C2 Val(2p)	0.731563553	-0.123260576 Hartree
42	C2 Ryd(3p)	0.000822333	0.838809868 Hartree
43	C2 Ryd(5p)	0.000065563	1.658948018 Hartree
44	C2 Ryd(4p)	0.000068279	1.105968074 Hartree
45	C2 Ryd(3d)	0.001250178	2.771152109 Hartree
46	C2 Ryd(4d)	0.000581874	3.280562826 Hartree
47	C2 Ryd(3d)	0.001168367	2.507133243 Hartree
48	C2 Ryd(4d)	0.000082146	2.136838717 Hartree
49	C2 Ryd(3d)	0.000736687	2.464066899 Hartree
50	C2 Ryd(4d)	0.000144985	2.149464692 Hartree
51	C2 Ryd(3d)	0.002301778	2.626677521 Hartree
52	C2 Ryd(4d)	0.000276130	3.171859861 Hartree
53	C2 Ryd(3d)	0.000396103	2.728816836 Hartree
54	C2 Ryd(4d)	0.000161866	2.588349010 Hartree
55	C3 Cor(1s)	1.999987054	-10.202096074 Hartree
56	C3 Val(2s)	0.911775210	-0.088981032 Hartree
57	C3 Ryd(3s)	0.001186009	1.303918607 Hartree
58	C3 Ryd(4s)	0.000064985	8.029731207 Hartree
59	C3 Ryd(5s)	0.000013174	11.543303985 Hartree
60	C3 Val(2p)	1.095678133	-0.044532498 Hartree
61	C3 Ryd(3p)	0.004515835	1.169348264 Hartree
62	C3 Ryd(4p)	0.000479264	1.728789995 Hartree
63	C3 Ryd(5p)	0.000122609	2.587599033 Hartree
64	C3 Val(2p)	1.091435911	-0.056181805 Hartree
65	C3 Ryd(3p)	0.006386780	1.176792845 Hartree
66	C3 Ryd(5p)	0.000133540	2.607774941 Hartree
67	C3 Ryd(4p)	0.000138167	3.434480109 Hartree
68	C3 Val(2p)	1.040790010	-0.129067182 Hartree
69	C3 Ryd(3p)	0.000720180	0.581860283 Hartree
70	C3 Ryd(5p)	0.000030042	1.025403455 Hartree
71	C3 Ryd(4p)	0.000099473	2.103517436 Hartree
72	C3 Ryd(3d)	0.000942433	2.753574931 Hartree
73	C3 Ryd(4d)	0.000699127	3.687341954 Hartree
74	C3 Ryd(3d)	0.000291334	1.187133903 Hartree
75	C3 Ryd(4d)	0.000187462	3.435036456 Hartree
76	C3 Ryd(3d)	0.000311979	1.169530936 Hartree
77	C3 Ryd(4d)	0.000074714	3.457488396 Hartree
78	C3 Ryd(3d)	0.001053546	2.658124683 Hartree
79	C3 Ryd(4d)	0.000773313	3.657879982 Hartree
80	C3 Ryd(3d)	0.001203618	2.126155993 Hartree
81	C3 Ryd(4d)	0.000036002	3.696307649 Hartree
82	C4 Cor(1s)	1.999986386	-10.206718919 Hartree
83	C4 Val(2s)	0.941957458	-0.108792243 Hartree
84	C4 Ryd(3s)	0.000887739	1.582977632 Hartree
85	C4 Ryd(4s)	0.000040888	5.546858387 Hartree
86	C4 Ryd(5s)	0.000005948	19.426934430 Hartree
87	C4 Val(2p)	1.150309220	-0.061583583 Hartree
88	C4 Ryd(3p)	0.005158510	1.135955183 Hartree
89	C4 Ryd(4p)	0.000218712	0.787041715 Hartree
90	C4 Ryd(5p)	0.000085902	3.348553689 Hartree
91	C4 Val(2p)	1.082349150	-0.046932905 Hartree
92	C4 Ryd(3p)	0.002888396	0.981197489 Hartree
93	C4 Ryd(4p)	0.000216963	1.291503326 Hartree
94	C4 Ryd(5p)	0.000199213	3.503856700 Hartree
95	C4 Val(2p)	0.968531360	-0.135764238 Hartree
96	C4 Ryd(3p)	0.000894193	0.577672895 Hartree
97	C4 Ryd(4p)	0.000394620	0.449010885 Hartree
98	C4 Ryd(5p)	0.000033780	2.519098668 Hartree
99	C4 Ryd(3d)	0.001073008	2.299445396 Hartree
100	C4 Ryd(4d)	0.000601496	3.860814922 Hartree
101	C4 Ryd(3d)	0.000427243	1.222912937 Hartree
102	C4 Ryd(4d)	0.000032845	3.179435762 Hartree
103	C4 Ryd(3d)	0.000401424	1.211902141 Hartree
104	C4 Ryd(4d)	0.000105344	3.232450256 Hartree
105	C4 Ryd(3d)	0.000918390	2.261501803 Hartree
106	C4 Ryd(4d)	0.000422316	3.836448042 Hartree
107	C4 Ryd(3d)	0.001495885	1.786328126 Hartree
108	C4 Ryd(4d)	0.000028076	3.512780916 Hartree
109	C5 Cor(1s)	1.999987290	-10.203427252 Hartree
110	C5 Val(2s)	0.946758684	-0.106678515 Hartree
111	C5 Ryd(3s)	0.001422429	1.332127480 Hartree
112	C5 Ryd(4s)	0.000092668	6.249806571 Hartree
113	C5 Ryd(5s)	0.000017404	13.203414463 Hartree
114	C5 Val(2p)	1.155270787	-0.079872782 Hartree
115	C5 Ryd(3p)	0.005038801	0.978034340 Hartree
116	C5 Ryd(4p)	0.000299319	0.910803954 Hartree
117	C5 Ryd(5p)	0.000060045	3.611076230 Hartree
118	C5 Val(2p)	1.102179028	-0.057271757 Hartree
119	C5 Ryd(3p)	0.005756509	0.922097615 Hartree
120	C5 Ryd(4p)	0.000291353	1.026285528 Hartree
121	C5 Ryd(5p)	0.000139595	3.389683225 Hartree
122	C5 Val(2p)	1.005894506	-0.135621903 Hartree
123	C5 Ryd(3p)	0.001200397	0.511935836 Hartree
124	C5 Ryd(4p)	0.000381621	0.374005372 Hartree
125	C5 Ryd(5p)	0.000022954	2.686613401 Hartree
126	C5 Ryd(3d)	0.001125225	2.118581370 Hartree
127	C5 Ryd(4d)	0.000627933	3.798661728 Hartree
128	C5 Ryd(3d)	0.000538919	1.299442385 Hartree
129	C5 Ryd(4d)	0.000038677	3.053794328 Hartree
130	C5 Ryd(3d)	0.000300091	1.301339064 Hartree
131	C5 Ryd(4d)	0.000096180	3.099851629 Hartree
132	C5 Ryd(3d)	0.001460439	2.147061953 Hartree
133	C5 Ryd(4d)	0.000232715	3.796219469 Hartree
134	C5 Ryd(3d)	0.001520166	1.761618000 Hartree
135	C5 Ryd(4d)	0.000040727	3.413969363 Hartree
136	C6 Cor(1s)	1.999987088	-10.257269164 Hartree
137	C6 Val(2s)	0.937713790	-0.164053908 Hartree
138	C6 Ryd(3s)	0.000607945	1.454702895 Hartree
139	C6 Ryd(4s)	0.000283327	4.882450608 Hartree
140	C6 Ryd(5s)	0.000008741	13.556142847 Hartree
141	C6 Val(2p)	1.095482562	-0.061115099 Hartree
142	C6 Ryd(3p)	0.004784540	0.839934734 Hartree
143	C6 Ryd(5p)	0.000048285	1.989462850 Hartree
144	C6 Ryd(4p)	0.000054647	3.234050623 Hartree
145	C6 Val(2p)	0.921300220	-0.127058105 Hartree
146	C6 Ryd(3p)	0.006657067	0.936522156 Hartree
147	C6 Ryd(4p)	0.000238280	2.370525429 Hartree
148	C6 Ryd(5p)	0.000100538	2.898018274 Hartree
149	C6 Val(2p)	1.042034078	-0.161644599 Hartree
150	C6 Ryd(3p)	0.001064565	0.598884594 Hartree
151	C6 Ryd(4p)	0.000157149	1.499087232 Hartree
152	C6 Ryd(5p)	0.000068108	1.534533240 Hartree
153	C6 Ryd(3d)	0.001620418	1.850491212 Hartree
154	C6 Ryd(4d)	0.000416718	3.796186321 Hartree
155	C6 Ryd(3d)	0.000413124	1.222215644 Hartree
156	C6 Ryd(4d)	0.000115779	3.250204959 Hartree
157	C6 Ryd(3d)	0.001996508	1.186333789 Hartree
158	C6 Ryd(4d)	0.000096609	3.248122864 Hartree
159	C6 Ryd(3d)	0.001794388	2.412128887 Hartree
160	C6 Ryd(4d)	0.000746627	3.698839473 Hartree
161	C6 Ryd(3d)	0.002131118	1.867406672 Hartree
162	C6 Ryd(4d)	0.000107096	3.593331298 Hartree
163	C7 Cor(1s)	1.999987191	-10.201634983 Hartree
164	C7 Val(2s)	0.948554463	-0.104743527 Hartree
165	C7 Ryd(3s)	0.001362614	1.469546657 Hartree
166	C7 Ryd(4s)	0.000136392	3.586231916 Hartree
167	C7 Ryd(5s)	0.000005716	20.208751726 Hartree
168	C7 Val(2p)	1.159830858	-0.078398539 Hartree
169	C7 Ryd(3p)	0.004840808	1.030790235 Hartree
170	C7 Ryd(4p)	0.000317852	0.742572524 Hartree
171	C7 Ryd(5p)	0.000062482	3.552599199 Hartree
172	C7 Val(2p)	1.098441658	-0.053027164 Hartree
173	C7 Ryd(3p)	0.005625251	0.864527586 Hartree
174	C7 Ryd(4p)	0.000273598	1.229386615 Hartree
175	C7 Ryd(5p)	0.000153709	3.500780072 Hartree
176	C7 Val(2p)	0.999470439	-0.133173975 Hartree
177	C7 Ryd(3p)	0.001144169	0.519993306 Hartree
178	C7 Ryd(4p)	0.000407416	0.315849869 Hartree
179	C7 Ryd(5p)	0.000018777	2.714077459 Hartree
180	C7 Ryd(3d)	0.001216557	2.108547521 Hartree
181	C7 Ryd(4d)	0.000603390	3.788015040 Hartree
182	C7 Ryd(3d)	0.000570388	1.284952681 Hartree
183	C7 Ryd(4d)	0.000036623	3.066136957 Hartree
184	C7 Ryd(3d)	0.000336523	1.286074527 Hartree
185	C7 Ryd(4d)	0.000078274	3.126312144 Hartree
186	C7 Ryd(3d)	0.001417319	2.142953031 Hartree
187	C7 Ryd(4d)	0.000279215	3.823923911 Hartree
188	C7 Ryd(3d)	0.001513804	1.743491049 Hartree
189	C7 Ryd(4d)	0.000037150	3.423536669 Hartree
190	C8 Cor(1s)	1.999986526	-10.199479574 Hartree
191	C8 Val(2s)	0.947083412	-0.101490140 Hartree
192	C8 Ryd(3s)	0.001110190	1.510493569 Hartree
193	C8 Ryd(4s)	0.000027364	18.701826326 Hartree
194	C8 Ryd(5s)	0.000008979	1.702100560 Hartree
195	C8 Val(2p)	1.152019563	-0.056398365 Hartree
196	C8 Ryd(3p)	0.005557047	1.012683445 Hartree
197	C8 Ryd(4p)	0.000184034	0.808277169 Hartree
198	C8 Ryd(5p)	0.000083545	3.551767772 Hartree
199	C8 Val(2p)	1.087096811	-0.037943923 Hartree
200	C8 Ryd(3p)	0.004825904	1.063531398 Hartree
201	C8 Ryd(5p)	0.000118000	0.878218515 Hartree
202	C8 Ryd(4p)	0.000186667	3.624783587 Hartree
203	C8 Val(2p)	0.931234327	-0.125720737 Hartree
204	C8 Ryd(3p)	0.000659404	0.558882583 Hartree
205	C8 Ryd(4p)	0.000322450	0.343428112 Hartree
206	C8 Ryd(5p)	0.000025999	2.694786323 Hartree
207	C8 Ryd(3d)	0.001065995	2.257439040 Hartree
208	C8 Ryd(4d)	0.000644762	3.869587936 Hartree
209	C8 Ryd(3d)	0.000445695	1.200531913 Hartree
210	C8 Ryd(4d)	0.000039586	3.210060095 Hartree
211	C8 Ryd(3d)	0.000378231	1.197735434 Hartree
212	C8 Ryd(4d)	0.000107808	3.245139938 Hartree
213	C8 Ryd(3d)	0.001165670	2.266818043 Hartree
214	C8 Ryd(4d)	0.000398279	3.836246298 Hartree
215	C8 Ryd(3d)	0.001485039	1.764971867 Hartree
216	C8 Ryd(4d)	0.000021820	3.526558974 Hartree
217	H9 Val(1s)	0.759380938	0.065349748 Hartree
218	H9 Ryd(2s)	0.000893577	0.869138469 Hartree
219	H9 Ryd(3s)	0.000230313	2.311686377 Hartree
220	H9 Ryd(2p)	0.000553407	2.489646470 Hartree
221	H9 Ryd(2p)	0.000327299	2.394145648 Hartree
222	H9 Ryd(2p)	0.000114251	1.815664479 Hartree
223	H10 Val(1s)	0.770211744	0.045792830 Hartree
224	H10 Ryd(2s)	0.000837783	0.775763982 Hartree
225	H10 Ryd(3s)	0.000160596	2.372563109 Hartree
226	H10 Ryd(2p)	0.000599662	2.494009834 Hartree
227	H10 Ryd(2p)	0.000200824	2.345462488 Hartree
228	H10 Ryd(2p)	0.000136160	1.797710820 Hartree
229	Cl11 Cor(1s)	1.999999996	-101.342669926 Hartree
230	Cl11 Cor(2s)	1.999987472	-9.706131861 Hartree
231	Cl11 Val(3s)	1.837285084	-0.727388574 Hartree
232	Cl11 Ryd(4s)	0.000607968	1.667641249 Hartree
233	Cl11 Ryd(5s)	0.000013829	1.312489752 Hartree
234	Cl11 Ryd(6s)	0.000000586	17.566525978 Hartree
235	Cl11 Ryd(7s)	0.000000001	207.134847083 Hartree
236	Cl11 Cor(2p)	1.999999151	-7.236163156 Hartree
237	Cl11 Val(3p)	1.969493893	-0.328163142 Hartree
238	Cl11 Ryd(4p)	0.001513613	0.405923280 Hartree
239	Cl11 Ryd(5p)	0.000040615	0.710683432 Hartree
240	Cl11 Ryd(6p)	0.000009149	5.155243446 Hartree
241	Cl11 Ryd(7p)	0.000000522	22.162593431 Hartree
242	Cl11 Cor(2p)	1.999998483	-7.246152145 Hartree
243	Cl11 Val(3p)	1.237030013	-0.273303624 Hartree
244	Cl11 Ryd(4p)	0.002555971	0.425733768 Hartree
245	Cl11 Ryd(5p)	0.000081297	0.538849819 Hartree
246	Cl11 Ryd(6p)	0.000024594	8.126569639 Hartree
247	Cl11 Ryd(7p)	0.000003378	19.271402418 Hartree
248	Cl11 Cor(2p)	1.999999213	-7.236660919 Hartree
249	Cl11 Val(3p)	1.918039798	-0.327221174 Hartree
250	Cl11 Ryd(4p)	0.001866432	0.384396394 Hartree
251	Cl11 Ryd(5p)	0.000008902	0.452833697 Hartree
252	Cl11 Ryd(6p)	0.000003058	4.692735850 Hartree
253	Cl11 Ryd(7p)	0.000002477	23.110590981 Hartree
254	Cl11 Ryd(3d)	0.001478994	0.904733277 Hartree
255	Cl11 Ryd(4d)	0.000044736	2.642170650 Hartree
256	Cl11 Ryd(3d)	0.000118799	0.525767347 Hartree
257	Cl11 Ryd(4d)	0.000005070	2.309379657 Hartree
258	Cl11 Ryd(3d)	0.003873614	0.676250321 Hartree
259	Cl11 Ryd(4d)	0.000012232	2.463544687 Hartree
260	Cl11 Ryd(3d)	0.007018924	1.090258371 Hartree
261	Cl11 Ryd(4d)	0.000018682	2.683455169 Hartree
262	Cl11 Ryd(3d)	0.002195995	0.749208081 Hartree
263	Cl11 Ryd(4d)	0.000006390	2.485264097 Hartree
264	H12 Val(1s)	0.770905838	0.041826375 Hartree
265	H12 Ryd(2s)	0.000880432	0.781165024 Hartree
266	H12 Ryd(3s)	0.000148684	2.375173683 Hartree
267	H12 Ryd(2p)	0.000545965	2.470705402 Hartree
268	H12 Ryd(2p)	0.000242167	2.351731646 Hartree
269	H12 Ryd(2p)	0.000143175	1.794304293 Hartree
270	H13 Val(1s)	0.783151257	0.039490121 Hartree
271	H13 Ryd(2s)	0.000733462	0.791669505 Hartree
272	H13 Ryd(3s)	0.000142155	2.368132996 Hartree
273	H13 Ryd(2p)	0.000677180	2.516001366 Hartree
274	H13 Ryd(2p)	0.000197082	2.354032732 Hartree
275	H13 Ryd(2p)	0.000153076	1.796804549 Hartree
276	O14 Cor(1s)	1.999995252	-19.119943317 Hartree
277	O14 Val(2s)	1.695813221	-0.672562576 Hartree
278	O14 Ryd(3s)	0.000127404	3.366943508 Hartree
279	O14 Ryd(4s)	0.000019094	0.977530562 Hartree
280	O14 Ryd(5s)	0.000001321	47.340368547 Hartree
281	O14 Val(2p)	1.664393626	-0.283488336 Hartree
282	O14 Ryd(3p)	0.001777438	0.669921391 Hartree
283	O14 Ryd(4p)	0.000183000	1.441690494 Hartree
284	O14 Ryd(5p)	0.000025847	5.625021370 Hartree
285	O14 Val(2p)	1.810503170	-0.274770105 Hartree
286	O14 Ryd(3p)	0.003332718	0.838259249 Hartree
287	O14 Ryd(4p)	0.000102158	1.249956445 Hartree
288	O14 Ryd(5p)	0.000005206	5.315654470 Hartree
289	O14 Val(2p)	1.367692976	-0.255946426 Hartree
290	O14 Ryd(3p)	0.001257474	0.510369262 Hartree
291	O14 Ryd(4p)	0.000033730	1.147016089 Hartree
292	O14 Ryd(5p)	0.000011901	4.811827988 Hartree
293	O14 Ryd(3d)	0.005124198	2.123648266 Hartree
294	O14 Ryd(4d)	0.000023006	7.057936397 Hartree
295	O14 Ryd(3d)	0.003617371	1.768558677 Hartree
296	O14 Ryd(4d)	0.000006154	6.937103865 Hartree
297	O14 Ryd(3d)	0.001297208	1.666249557 Hartree
298	O14 Ryd(4d)	0.000001366	6.818051665 Hartree
299	O14 Ryd(3d)	0.004954013	2.022624219 Hartree
300	O14 Ryd(4d)	0.000049312	7.141593173 Hartree
301	O14 Ryd(3d)	0.001664405	1.864608603 Hartree
302	O14 Ryd(4d)	0.000003381	6.917264703 Hartree
303	H15 Val(1s)	0.767381728	0.049919289 Hartree
304	H15 Ryd(2s)	0.001262151	0.626208893 Hartree
305	H15 Ryd(3s)	0.000070207	2.186998863 Hartree
306	H15 Ryd(2p)	0.000104523	1.961554598 Hartree
307	H15 Ryd(2p)	0.000437001	2.480548796 Hartree
308	H15 Ryd(2p)	0.000022739	1.840699214 Hartree
309	H16 Val(1s)	0.777938624	0.024782923 Hartree
310	H16 Ryd(2s)	0.000747104	0.484347215 Hartree
311	H16 Ryd(3s)	0.000046782	2.340731573 Hartree
312	H16 Ryd(2p)	0.000207810	2.126748895 Hartree
313	H16 Ryd(2p)	0.000085697	1.947320123 Hartree
314	H16 Ryd(2p)	0.000301233	2.313000567 Hartree
315	H17 Val(1s)	0.777938624	0.024782923 Hartree
316	H17 Ryd(2s)	0.000747104	0.484347215 Hartree
317	H17 Ryd(3s)	0.000046782	2.340731573 Hartree
318	H17 Ryd(2p)	0.000207810	2.126748895 Hartree
319	H17 Ryd(2p)	0.000085697	1.947320123 Hartree
320	H17 Ryd(2p)	0.000301233	2.313000567 Hartree

Natural Hybrid Orbitals

Display Range		- / 320
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999987460	-10.183137161 Hartree
2	CR(1)C2 s(100.00%)	1.999985977	-10.273196783 Hartree
3	CR(1)C3 s(100.00%)	1.999987054	-10.202096074 Hartree
4	CR(1)C4 s(100.00%)	1.999986386	-10.206718919 Hartree
5	CR(1)C5 s(100.00%)	1.999987290	-10.203427252 Hartree
6	CR(1)C6 s(100.00%)	1.999987088	-10.257269164 Hartree
7	CR(1)C7 s(100.00%)	1.999987191	-10.201634983 Hartree
8	CR(1)C8 s(100.00%)	1.999986526	-10.199479574 Hartree
9	CR(1)Cl11 s(100.00%)	1.999999996	-101.342669926 Hartree
10	CR(2)Cl11 s(100.00%)	1.999987472	-9.706131861 Hartree
11	CR(3)Cl11 s(0.00%)p1.00(100.00%)	1.999999151	-7.236163156 Hartree
12	CR(4)Cl11 s(0.00%)p1.00(100.00%)	1.999998483	-7.246152145 Hartree
13	CR(5)Cl11 s(0.00%)p1.00(100.00%)	1.999999213	-7.236660919 Hartree
14	CR(1)O14 s(100.00%)	1.999995252	-19.119943317 Hartree
15	LP(1)Cl11 s(82.84%)p0.21(17.13%)d0.00(0.02%)	1.992268154	-0.699688140 Hartree
16	LP(2)Cl11 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.971165787	-0.328259084 Hartree
17	LP(3)Cl11 s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.919162022	-0.327274736 Hartree
18	LP(1)O14 s(57.60%)p0.73(42.32%)d0.00(0.08%)	1.979454189	-0.562073544 Hartree
19	LP(2)O14 s(0.03%)p99.99(99.72%)d7.81(0.25%)	1.892559533	-0.274499415 Hartree
20	BD(1)C1(C2) 1s(28.47%)p2.51(71.38%)d0.01(0.15%)	1.035689194	-0.100442773 Hartree
21	BD(1)C2(C1) 2s(34.00%)p1.94(65.95%)d0.00(0.05%)	1.007339624	-0.106841216 Hartree
22	BD(1)C1(H15) 1s(24.49%)p3.08(75.44%)d0.00(0.07%)	1.225084679	-0.140429301 Hartree
23	BD(1)H15(C1) 15s(99.95%)p0.00(0.05%)	0.767794750	0.050677779 Hartree
24	BD(1)C1(H16) 1s(23.50%)p3.25(76.40%)d0.00(0.10%)	1.200334407	-0.145175967 Hartree
25	BD(1)H16(C1) 16s(99.95%)p0.00(0.05%)	0.778351043	0.025687021 Hartree
26	BD(1)C1(H17) 1s(23.50%)p3.25(76.40%)d0.00(0.10%)	1.200334407	-0.145175967 Hartree
27	BD(1)H17(C1) 17s(99.95%)p0.00(0.05%)	0.778351043	0.025687021 Hartree
28	BD(1)C2(C3) 2s(34.63%)p1.89(65.30%)d0.00(0.06%)	0.978885195	-0.074255437 Hartree
29	BD(1)C3(C2) 3s(30.74%)p2.25(69.20%)d0.00(0.06%)	1.069619203	-0.095978629 Hartree
30	BD(1)C2(O14) 2s(31.23%)p2.20(68.63%)d0.00(0.13%)	0.693764461	0.078193804 Hartree
31	BD(1)O14(C2) 14s(42.32%)p1.35(57.27%)d0.01(0.40%)	1.311715015	-0.394894120 Hartree
32	BD(2)C2(O14) 2s(0.00%)p1.00(99.83%)d0.00(0.17%)	0.732277388	-0.121864120 Hartree
33	BD(2)O14(C2) 14s(0.00%)p1.00(99.64%)d0.00(0.36%)	1.372858930	-0.257334633 Hartree
34	BD(1)C3(C4) 3s(34.87%)p1.87(65.05%)d0.00(0.08%)	1.013738155	-0.041031905 Hartree
35	BD(1)C4(C3) 4s(36.15%)p1.76(63.72%)d0.00(0.12%)	0.983462826	-0.027307226 Hartree
36	BD(2)C3(C4) 3s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.040875722	-0.129016418 Hartree
37	BD(2)C4(C3) 4s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.969066588	-0.135879524 Hartree
38	BD(1)C3(C8) 3s(34.29%)p1.91(65.63%)d0.00(0.08%)	1.018708897	-0.041551804 Hartree
39	BD(1)C8(C3) 8s(35.54%)p1.81(64.32%)d0.00(0.13%)	0.975507211	-0.019856286 Hartree
40	BD(1)C4(C5) 4s(35.97%)p1.78(63.91%)d0.00(0.12%)	0.988669372	-0.033228127 Hartree
41	BD(1)C5(C4) 5s(36.08%)p1.77(63.77%)d0.00(0.14%)	0.997423132	-0.035732068 Hartree
42	BD(1)C4(H13) 4s(27.71%)p2.61(72.25%)d0.00(0.04%)	1.208413188	-0.139441061 Hartree
43	BD(1)H13(C4) 13s(99.92%)p0.00(0.08%)	0.783813571	0.041022038 Hartree
44	BD(1)C5(C6) 5s(35.37%)p1.82(64.48%)d0.00(0.15%)	0.992461055	-0.041893229 Hartree
45	BD(1)C6(C5) 6s(38.72%)p1.58(61.19%)d0.00(0.09%)	1.014635921	-0.061906996 Hartree
46	BD(2)C5(C6) 5s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.006668924	-0.135711126 Hartree
47	BD(2)C6(C5) 6s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.042265311	-0.161774704 Hartree
48	BD(1)C5(H12) 5s(28.39%)p2.52(71.56%)d0.00(0.04%)	1.221972358	-0.146566785 Hartree
49	BD(1)H12(C5) 12s(99.94%)p0.00(0.06%)	0.771438507	0.043369967 Hartree
50	BD(1)C6(C7) 6s(38.68%)p1.58(61.24%)d0.00(0.09%)	1.017687501	-0.063732680 Hartree
51	BD(1)C7(C6) 7s(35.19%)p1.84(64.65%)d0.00(0.16%)	0.990011055	-0.040382578 Hartree
52	BD(1)C6(Cl11) 6s(22.34%)p3.47(77.40%)d0.01(0.26%)	0.927513752	-0.212895932 Hartree
53	BD(1)Cl11(C6) 11s(17.15%)p4.79(82.07%)d0.05(0.78%)	1.092870113	-0.280832079 Hartree
54	BD(1)C7(C8) 7s(36.24%)p1.76(63.61%)d0.00(0.14%)	1.001475611	-0.032469035 Hartree
55	BD(1)C8(C7) 8s(36.08%)p1.77(63.80%)d0.00(0.12%)	0.984091741	-0.024073657 Hartree
56	BD(2)C7(C8) 7s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.000417094	-0.134509182 Hartree
57	BD(2)C8(C7) 8s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.931774342	-0.125986769 Hartree
58	BD(1)C7(H10) 7s(28.42%)p2.52(71.54%)d0.00(0.04%)	1.223031779	-0.143712030 Hartree
59	BD(1)H10(C7) 10s(99.94%)p0.00(0.06%)	0.770757113	0.047338006 Hartree
60	BD(1)C8(H9) 8s(28.22%)p2.54(71.74%)d0.00(0.04%)	1.232672660	-0.135128236 Hartree
61	BD(1)H9(C8) 9s(99.92%)p0.00(0.08%)	0.759996497	0.067273022 Hartree
62	RY(1)C1 s(6.36%)p14.24(90.63%)d0.47(3.01%)	0.001872419	0.839609668 Hartree
63	RY(2)C1 s(19.48%)p2.94(57.31%)d1.19(23.21%)	0.000828737	0.944481692 Hartree
64	RY(3)C1 s(0.00%)p1.00(54.95%)d0.82(45.05%)	0.000425096	0.879915945 Hartree
65	RY(4)C1 s(19.05%)p1.25(23.74%)d3.00(57.21%)	0.000408297	1.326993258 Hartree
66	RY(5)C1 s(7.85%)p5.99(47.03%)d5.74(45.11%)	0.000127564	2.330814006 Hartree
67	RY(6)C1 s(0.00%)p1.00(6.00%)d15.67(94.00%)	0.000075729	1.526710590 Hartree
68	RY(7)C1 s(19.81%)p3.16(62.56%)d0.89(17.62%)	0.000064623	2.082772192 Hartree
69	RY(8)C1 s(8.53%)p1.91(16.29%)d8.81(75.17%)	0.000028364	1.480189971 Hartree
70	RY(9)C1 s(9.87%)p4.54(44.76%)d4.60(45.37%)	0.000014741	0.923848706 Hartree
71	RY(10)C1 s(0.00%)p1.00(32.45%)d2.08(67.55%)	0.000007734	1.131361207 Hartree
72	RY(11)C1 s(25.83%)p2.32(59.94%)d0.55(14.23%)	0.000006621	2.849752940 Hartree
73	RY(12)C1 s(52.07%)p0.18(9.59%)d0.74(38.34%)	0.000004255	2.624772322 Hartree
74	RY(13)C1 s(17.67%)p3.87(68.43%)d0.79(13.91%)	0.000000479	3.079393797 Hartree
75	RY(14)C1 s(0.00%)p1.00(95.89%)d0.04(4.11%)	0.000001395	0.576612797 Hartree
76	RY(15)C1 s(0.00%)p1.00(86.18%)d0.16(13.82%)	0.000000051	3.084062423 Hartree
77	RY(16)C1 s(75.22%)p0.04(2.94%)d0.29(21.84%)	0.000000037	15.964362045 Hartree
78	RY(17)C1 s(7.70%)p10.57(81.35%)d1.42(10.95%)	0.000000748	0.987647948 Hartree
79	RY(18)C1 s(20.30%)p0.95(19.32%)d2.98(60.39%)	0.000001594	5.905103680 Hartree
80	RY(19)C1 s(0.00%)p1.00(18.05%)d4.54(81.95%)	0.000000000	2.719274042 Hartree
81	RY(20)C1 s(0.00%)p1.00(6.61%)d14.13(93.39%)	0.000000000	3.401476164 Hartree
82	RY(21)C1 s(10.05%)p1.29(13.01%)d7.65(76.93%)	0.000000095	4.710627465 Hartree
83	RY(22)C1 s(0.26%)p12.93(3.32%)d99.99(96.42%)	0.000000031	3.577866338 Hartree
84	RY(1)C2 s(12.69%)p6.84(86.78%)d0.04(0.53%)	0.015141253	0.931692892 Hartree
85	RY(2)C2 s(2.39%)p23.87(56.97%)d17.02(40.64%)	0.003910799	1.921411332 Hartree
86	RY(3)C2 s(11.06%)p3.99(44.17%)d4.05(44.78%)	0.001838330	2.105301003 Hartree
87	RY(4)C2 s(0.00%)p1.00(26.09%)d2.83(73.91%)	0.001814641	1.449557514 Hartree
88	RY(5)C2 s(14.41%)p1.45(20.89%)d4.49(64.70%)	0.000802313	2.824872754 Hartree
89	RY(6)C2 s(0.00%)p1.00(34.66%)d1.88(65.34%)	0.000471543	1.739786461 Hartree
90	RY(7)C2 s(17.04%)p1.58(26.98%)d3.28(55.98%)	0.000364539	4.540232702 Hartree
91	RY(8)C2 s(0.22%)p57.06(12.70%)d99.99(87.07%)	0.000214949	2.110908759 Hartree
92	RY(9)C2 s(33.54%)p0.29(9.57%)d1.70(56.89%)	0.000188704	1.819343955 Hartree
93	RY(10)C2 s(7.73%)p11.28(87.19%)d0.66(5.08%)	0.000090872	2.691971459 Hartree
94	RY(11)C2 s(0.00%)p1.00(30.62%)d2.27(69.38%)	0.000071181	1.284350952 Hartree
95	RY(12)C2 s(0.00%)p1.00(10.18%)d8.83(89.82%)	0.000017108	2.546207504 Hartree
96	RY(13)C2 s(28.54%)p1.49(42.66%)d1.01(28.81%)	0.000014834	5.157930941 Hartree
97	RY(14)C2 s(11.42%)p5.94(67.87%)d1.81(20.71%)	0.000010438	2.394591276 Hartree
98	RY(15)C2 s(6.33%)p9.77(61.87%)d5.02(31.80%)	0.000007161	2.627135344 Hartree
99	RY(16)C2 s(23.07%)p1.56(36.09%)d1.77(40.84%)	0.000006638	2.595392750 Hartree
100	RY(17)C2 s(70.95%)p0.21(14.99%)d0.20(14.05%)	0.000002955	2.667051305 Hartree
101	RY(18)C2 s(2.77%)p5.65(15.65%)d29.45(81.58%)	0.000001259	3.908587681 Hartree
102	RY(19)C2 s(0.00%)p1.00(79.68%)d0.26(20.32%)	0.000000000	1.218486701 Hartree
103	RY(20)C2 s(0.00%)p1.00(81.25%)d0.23(18.75%)	0.000000050	1.902986388 Hartree
104	RY(21)C2 s(0.00%)p1.00(37.70%)d1.65(62.30%)	0.000000000	2.718457535 Hartree
105	RY(22)C2 s(57.97%)p0.27(15.73%)d0.45(26.30%)	0.000000391	7.036454218 Hartree
106	RY(1)C3 s(1.19%)p74.05(88.11%)d8.99(10.70%)	0.006893310	1.351772862 Hartree
107	RY(2)C3 s(2.26%)p37.65(85.25%)d5.51(12.48%)	0.004736400	1.290391085 Hartree
108	RY(3)C3 s(55.65%)p0.35(19.38%)d0.45(24.97%)	0.001040828	1.546155562 Hartree
109	RY(4)C3 s(0.00%)p1.00(91.09%)d0.10(8.91%)	0.000794054	0.601401627 Hartree
110	RY(5)C3 s(18.17%)p0.54(9.79%)d3.97(72.04%)	0.000646421	2.843981196 Hartree
111	RY(6)C3 s(13.26%)p3.09(41.00%)d3.45(45.74%)	0.000516502	2.974054673 Hartree
112	RY(7)C3 s(0.00%)p1.00(0.50%)d99.99(99.50%)	0.000495901	2.270569432 Hartree
113	RY(8)C3 s(0.00%)p1.00(1.56%)d63.21(98.44%)	0.000307290	1.613848811 Hartree
114	RY(9)C3 s(1.23%)p51.07(62.92%)d29.10(35.85%)	0.000306094	1.546043827 Hartree
115	RY(10)C3 s(2.75%)p15.62(42.91%)d19.78(54.34%)	0.000163075	3.207021836 Hartree
116	RY(11)C3 s(3.41%)p8.89(30.35%)d19.40(66.24%)	0.000129885	3.403475179 Hartree
117	RY(12)C3 s(15.66%)p4.11(64.38%)d1.27(19.96%)	0.000068166	3.514504363 Hartree
118	RY(13)C3 s(9.74%)p2.31(22.52%)d6.95(67.74%)	0.000038716	3.426314552 Hartree
119	RY(14)C3 s(0.00%)p1.00(18.27%)d4.47(81.73%)	0.000031940	2.019309849 Hartree
120	RY(15)C3 s(36.28%)p1.53(55.48%)d0.23(8.24%)	0.000019146	3.360458734 Hartree
121	RY(16)C3 s(2.57%)p16.53(42.39%)d21.46(55.04%)	0.000007404	3.399362072 Hartree
122	RY(17)C3 s(40.45%)p0.42(17.15%)d1.05(42.40%)	0.000002833	5.126726736 Hartree
123	RY(18)C3 s(18.24%)p0.63(11.45%)d3.86(70.31%)	0.000001859	3.782593821 Hartree
124	RY(19)C3 s(0.00%)p1.00(66.58%)d0.50(33.42%)	0.000000288	2.317399258 Hartree
125	RY(20)C3 s(0.00%)p1.00(61.68%)d0.62(38.32%)	0.000000000	2.726498382 Hartree
126	RY(21)C3 s(0.00%)p1.00(60.34%)d0.66(39.66%)	0.000000000	1.410892743 Hartree
127	RY(22)C3 s(79.23%)p0.09(7.04%)d0.17(13.73%)	0.000000762	11.377134684 Hartree
128	RY(1)C4 s(0.16%)p99.99(85.00%)d93.43(14.84%)	0.005467821	1.419421594 Hartree
129	RY(2)C4 s(1.49%)p60.71(90.18%)d5.61(8.34%)	0.001393112	1.270220288 Hartree
130	RY(3)C4 s(0.00%)p1.00(73.18%)d0.37(26.82%)	0.001102378	0.687092240 Hartree
131	RY(4)C4 s(0.00%)p1.00(15.97%)d5.26(84.03%)	0.000574820	1.667883769 Hartree
132	RY(5)C4 s(20.41%)p0.96(19.60%)d2.94(59.99%)	0.000501107	2.499953772 Hartree
133	RY(6)C4 s(2.93%)p7.14(20.94%)d25.94(76.12%)	0.000354721	3.141867803 Hartree
134	RY(7)C4 s(23.16%)p1.89(43.77%)d1.43(33.07%)	0.000248260	2.345334333 Hartree
135	RY(8)C4 s(20.40%)p0.65(13.35%)d3.25(66.25%)	0.000128631	1.570392806 Hartree
136	RY(9)C4 s(7.02%)p8.95(62.80%)d4.30(30.19%)	0.000094039	2.640369478 Hartree
137	RY(10)C4 s(0.00%)p1.00(24.37%)d3.10(75.63%)	0.000068775	0.955365675 Hartree
138	RY(11)C4 s(9.07%)p6.21(56.35%)d3.81(34.58%)	0.000044718	3.036472853 Hartree
139	RY(12)C4 s(46.98%)p0.27(12.89%)d0.85(40.13%)	0.000032447	4.292678609 Hartree
140	RY(13)C4 s(21.58%)p1.49(32.09%)d2.15(46.32%)	0.000020835	2.036351727 Hartree
141	RY(14)C4 s(25.87%)p2.51(65.00%)d0.35(9.13%)	0.000011649	3.608750968 Hartree
142	RY(15)C4 s(23.82%)p1.28(30.37%)d1.92(45.81%)	0.000007783	3.402226462 Hartree
143	RY(16)C4 s(0.00%)p1.00(36.37%)d1.75(63.63%)	0.000007343	1.324261144 Hartree
144	RY(17)C4 s(12.70%)p4.34(55.14%)d2.53(32.16%)	0.000004479	4.221844296 Hartree
145	RY(18)C4 s(0.00%)p1.00(53.45%)d0.87(46.55%)	0.000000905	2.103700104 Hartree
146	RY(19)C4 s(29.73%)p0.15(4.36%)d2.22(65.92%)	0.000001728	7.044949990 Hartree
147	RY(20)C4 s(0.00%)p1.00(91.81%)d0.09(8.19%)	0.000000000	2.410600609 Hartree
148	RY(21)C4 s(54.84%)p0.15(8.28%)d0.67(36.88%)	0.000000554	12.614030458 Hartree
149	RY(22)C4 s(0.00%)p1.00(4.88%)d19.50(95.12%)	0.000000000	3.243695289 Hartree
150	RY(1)C5 s(1.24%)p70.41(87.36%)d9.19(11.40%)	0.006223974	1.256804013 Hartree
151	RY(2)C5 s(0.75%)p99.99(94.41%)d6.41(4.83%)	0.002406516	0.905438008 Hartree
152	RY(3)C5 s(0.00%)p1.00(83.30%)d0.20(16.70%)	0.001169586	0.521650221 Hartree
153	RY(4)C5 s(61.12%)p0.32(19.74%)d0.31(19.14%)	0.000776757	1.251357364 Hartree
154	RY(5)C5 s(5.76%)p2.31(13.29%)d14.05(80.94%)	0.000563241	2.149482365 Hartree
155	RY(6)C5 s(0.00%)p1.00(13.34%)d6.49(86.66%)	0.000378164	2.061950754 Hartree
156	RY(7)C5 s(12.50%)p6.71(83.90%)d0.29(3.60%)	0.000256982	2.946170150 Hartree
157	RY(8)C5 s(0.00%)p1.00(46.11%)d1.17(53.89%)	0.000249708	1.160290740 Hartree
158	RY(9)C5 s(2.25%)p10.58(23.85%)d32.80(73.90%)	0.000141638	3.041088797 Hartree
159	RY(10)C5 s(28.74%)p1.57(45.10%)d0.91(26.16%)	0.000046463	2.172199077 Hartree
160	RY(11)C5 s(25.31%)p1.18(29.89%)d1.77(44.80%)	0.000031772	4.237526466 Hartree
161	RY(12)C5 s(8.10%)p3.92(31.78%)d7.42(60.12%)	0.000008773	3.309583471 Hartree
162	RY(13)C5 s(42.21%)p0.64(27.03%)d0.73(30.76%)	0.000009263	3.340379254 Hartree
163	RY(14)C5 s(16.53%)p0.51(8.49%)d4.53(74.97%)	0.000004872	5.456932234 Hartree
164	RY(15)C5 s(0.00%)p1.00(44.27%)d1.26(55.73%)	0.000004882	0.986719823 Hartree
165	RY(16)C5 s(12.25%)p1.26(15.44%)d5.90(72.31%)	0.000001454	3.998623578 Hartree
166	RY(17)C5 s(0.00%)p1.00(15.28%)d5.54(84.72%)	0.000002080	1.551746477 Hartree
167	RY(18)C5 s(21.20%)p2.21(46.81%)d1.51(31.99%)	0.000002131	4.968433331 Hartree
168	RY(19)C5 s(20.42%)p2.16(44.06%)d1.74(35.52%)	0.000002885	2.519728311 Hartree
169	RY(20)C5 s(0.00%)p1.00(95.63%)d0.05(4.37%)	0.000000000	2.724786366 Hartree
170	RY(21)C5 s(0.00%)p1.00(2.11%)d46.34(97.89%)	0.000000000	3.319926858 Hartree
171	RY(22)C5 s(41.75%)p0.70(29.04%)d0.70(29.21%)	0.000000558	7.086063899 Hartree
172	RY(1)C6 s(1.03%)p87.97(90.99%)d7.71(7.97%)	0.006460223	1.113417890 Hartree
173	RY(2)C6 s(0.01%)p1.00(83.12%)d0.20(16.88%)	0.005487089	0.867609874 Hartree
174	RY(3)C6 s(0.00%)p1.00(30.71%)d2.26(69.29%)	0.002935975	0.933488966 Hartree
175	RY(4)C6 s(53.11%)p0.04(2.00%)d0.85(44.88%)	0.000713574	2.015222577 Hartree
176	RY(5)C6 s(18.18%)p0.71(12.88%)d3.79(68.93%)	0.000638025	2.802801092 Hartree
177	RY(6)C6 s(0.00%)p1.00(0.90%)d99.99(99.10%)	0.000623929	2.077397257 Hartree
178	RY(7)C6 s(0.23%)p75.87(17.36%)d99.99(82.41%)	0.000541739	2.153956875 Hartree
179	RY(8)C6 s(0.27%)p70.45(19.04%)d99.99(80.69%)	0.000232472	3.461636514 Hartree
180	RY(9)C6 s(0.00%)p1.00(84.29%)d0.19(15.71%)	0.000119301	0.611946849 Hartree
181	RY(10)C6 s(1.23%)p18.81(23.08%)d61.68(75.69%)	0.000096616	3.494745123 Hartree
182	RY(11)C6 s(15.82%)p3.63(57.46%)d1.69(26.72%)	0.000042859	3.746690300 Hartree
183	RY(12)C6 s(0.07%)p99.99(96.73%)d43.38(3.20%)	0.000021307	2.853986060 Hartree
184	RY(13)C6 s(8.12%)p6.19(50.22%)d5.13(41.66%)	0.000012612	2.526004645 Hartree
185	RY(14)C6 s(67.65%)p0.29(19.60%)d0.19(12.75%)	0.000008092	2.475754568 Hartree
186	RY(15)C6 s(31.24%)p0.62(19.51%)d1.58(49.25%)	0.000003129	3.210189174 Hartree
187	RY(16)C6 s(0.00%)p1.00(8.41%)d10.90(91.59%)	0.000000404	2.397806120 Hartree
188	RY(17)C6 s(57.52%)p0.32(18.23%)d0.42(24.25%)	0.000000520	7.895615493 Hartree
189	RY(18)C6 s(0.00%)p1.00(90.89%)d0.10(9.11%)	0.000001001	1.841846129 Hartree
190	RY(19)C6 s(0.00%)p1.00(41.01%)d1.44(58.99%)	0.000000000	2.734737622 Hartree
191	RY(20)C6 s(0.00%)p1.00(43.82%)d1.28(56.18%)	0.000000000	1.942289483 Hartree
192	RY(21)C6 s(28.91%)p1.96(56.68%)d0.50(14.41%)	0.000000795	6.469843069 Hartree
193	RY(22)C6 s(16.87%)p1.97(33.26%)d2.96(49.87%)	0.000000078	4.279029517 Hartree
194	RY(1)C7 s(1.55%)p55.91(86.70%)d7.57(11.75%)	0.006084510	1.226114633 Hartree
195	RY(2)C7 s(0.68%)p99.99(93.25%)d8.87(6.06%)	0.002276294	0.945461940 Hartree
196	RY(3)C7 s(0.00%)p1.00(81.31%)d0.23(18.69%)	0.001032689	0.583993346 Hartree
197	RY(4)C7 s(56.77%)p0.38(21.49%)d0.38(21.74%)	0.000698075	1.148342479 Hartree
198	RY(5)C7 s(7.03%)p1.85(12.98%)d11.38(79.99%)	0.000564157	2.204857773 Hartree
199	RY(6)C7 s(0.00%)p1.00(20.12%)d3.97(79.88%)	0.000415834	1.604271605 Hartree
200	RY(7)C7 s(16.72%)p4.77(79.80%)d0.21(3.49%)	0.000255064	2.505292033 Hartree
201	RY(8)C7 s(0.00%)p1.00(44.21%)d1.26(55.79%)	0.000188196	1.330395474 Hartree
202	RY(9)C7 s(2.47%)p14.05(34.70%)d25.45(62.83%)	0.000160114	3.498022636 Hartree
203	RY(10)C7 s(28.97%)p1.50(43.40%)d0.95(27.63%)	0.000048932	1.855380754 Hartree
204	RY(11)C7 s(28.02%)p0.73(20.43%)d1.84(51.55%)	0.000034588	3.128759011 Hartree
205	RY(12)C7 s(36.57%)p0.99(36.05%)d0.75(27.38%)	0.000012977	3.018023261 Hartree
206	RY(13)C7 s(0.00%)p1.00(51.56%)d0.94(48.44%)	0.000006988	0.753855971 Hartree
207	RY(14)C7 s(8.23%)p2.29(18.84%)d8.86(72.93%)	0.000007463	3.460241405 Hartree
208	RY(15)C7 s(13.03%)p2.73(35.52%)d3.95(51.45%)	0.000005923	3.291054992 Hartree
209	RY(16)C7 s(5.32%)p9.60(51.02%)d8.21(43.66%)	0.000003093	3.352999201 Hartree
210	RY(17)C7 s(0.00%)p1.00(5.88%)d16.02(94.12%)	0.000001805	1.908361606 Hartree
211	RY(18)C7 s(12.90%)p1.90(24.50%)d4.85(62.60%)	0.000002247	4.233599984 Hartree
212	RY(19)C7 s(78.60%)p0.03(2.57%)d0.24(18.83%)	0.000000232	16.341199075 Hartree
213	RY(20)C7 s(0.00%)p1.00(1.20%)d82.43(98.80%)	0.000000000	3.338707446 Hartree
214	RY(21)C7 s(0.00%)p1.00(95.77%)d0.04(4.23%)	0.000000000	2.795146702 Hartree
215	RY(22)C7 s(3.30%)p11.81(38.94%)d17.52(57.77%)	0.000000720	2.986698989 Hartree
216	RY(1)C8 s(0.25%)p99.99(87.90%)d47.49(11.85%)	0.006657446	1.372640302 Hartree
217	RY(2)C8 s(0.14%)p99.99(88.35%)d80.39(11.51%)	0.002623115	1.009034602 Hartree
218	RY(3)C8 s(0.00%)p1.00(69.66%)d0.44(30.34%)	0.001000492	0.832299791 Hartree
219	RY(4)C8 s(47.45%)p0.20(9.68%)d0.90(42.87%)	0.000527162	2.562032905 Hartree
220	RY(5)C8 s(0.00%)p1.00(10.91%)d8.17(89.09%)	0.000381165	1.682426473 Hartree
221	RY(6)C8 s(1.87%)p8.16(15.24%)d44.40(82.89%)	0.000366522	2.928461407 Hartree
222	RY(7)C8 s(24.41%)p1.86(45.47%)d1.23(30.12%)	0.000269561	2.532166031 Hartree
223	RY(8)C8 s(2.12%)p11.60(24.61%)d34.55(73.27%)	0.000151706	2.422246974 Hartree
224	RY(9)C8 s(0.71%)p93.27(66.28%)d46.45(33.01%)	0.000108060	1.539100971 Hartree
225	RY(10)C8 s(0.00%)p1.00(52.94%)d0.89(47.06%)	0.000050046	1.101050723 Hartree
226	RY(11)C8 s(23.54%)p0.43(10.13%)d2.82(66.33%)	0.000044603	4.615029511 Hartree
227	RY(12)C8 s(9.04%)p7.96(71.91%)d2.11(19.05%)	0.000031489	3.750992838 Hartree
228	RY(13)C8 s(10.28%)p6.92(71.16%)d1.81(18.56%)	0.000013522	1.827344103 Hartree
229	RY(14)C8 s(13.71%)p0.77(10.55%)d5.53(75.75%)	0.000009891	4.689506274 Hartree
230	RY(15)C8 s(0.00%)p1.00(16.62%)d5.02(83.38%)	0.000007336	1.189935945 Hartree
231	RY(16)C8 s(36.15%)p1.29(46.80%)d0.47(17.05%)	0.000004970	4.962546902 Hartree
232	RY(17)C8 s(28.25%)p1.07(30.15%)d1.47(41.60%)	0.000000623	2.275040581 Hartree
233	RY(18)C8 s(62.26%)p0.27(16.68%)d0.34(21.06%)	0.000001178	7.219751079 Hartree
234	RY(19)C8 s(39.98%)p0.13(5.24%)d1.37(54.78%)	0.000001617	6.652635769 Hartree
235	RY(20)C8 s(0.00%)p1.00(32.94%)d2.04(67.06%)	0.000000000	2.425158038 Hartree
236	RY(21)C8 s(0.00%)p1.00(29.24%)d2.42(70.76%)	0.000000000	2.368509970 Hartree
237	RY(22)C8 s(0.00%)p1.00(87.75%)d0.14(12.25%)	0.000000120	2.851449490 Hartree
238	RY(1)H9 s(94.88%)p0.05(5.12%)	0.000938185	0.962916410 Hartree
239	RY(2)H9 s(66.91%)p0.49(33.09%)	0.000329855	2.675498633 Hartree
240	RY(3)H9 s(0.00%)p1.00(100.00%)	0.000114251	1.815664479 Hartree
241	RY(4)H9 s(6.35%)p14.76(93.65%)	0.000087256	2.278836852 Hartree
242	RY(5)H9 s(31.94%)p2.13(68.06%)	0.000033741	2.145441794 Hartree
243	RY(1)H10 s(95.05%)p0.05(4.95%)	0.000872904	0.931385603 Hartree
244	RY(2)H10 s(55.49%)p0.80(44.51%)	0.000270654	2.628446451 Hartree
245	RY(3)H10 s(0.00%)p1.00(100.00%)	0.000136160	1.797710820 Hartree
246	RY(4)H10 s(2.54%)p38.30(97.46%)	0.000070373	2.246538110 Hartree
247	RY(5)H10 s(46.98%)p1.13(53.02%)	0.000039564	2.179884072 Hartree
248	RY(1)Cl11 s(0.00%)p1.00(33.62%)d1.97(66.38%)	0.004643851	0.516987333 Hartree
249	RY(2)Cl11 s(0.00%)p1.00(55.86%)d0.79(44.14%)	0.002106398	0.606938282 Hartree
250	RY(3)Cl11 s(0.59%)p98.03(57.75%)d70.72(41.66%)	0.000750515	0.733570036 Hartree
251	RY(4)Cl11 s(2.59%)p4.92(12.75%)d32.66(84.66%)	0.000156307	2.056799679 Hartree
252	RY(5)Cl11 s(0.00%)p1.00(0.14%)d99.99(99.86%)	0.000118521	0.480751585 Hartree
253	RY(6)Cl11 s(0.01%)p1.00(32.53%)d2.07(67.47%)	0.000059076	1.982355747 Hartree
254	RY(7)Cl11 s(28.18%)p1.90(53.62%)d0.65(18.21%)	0.000018665	7.124196443 Hartree
255	RY(8)Cl11 s(71.49%)p0.26(18.52%)d0.14(9.99%)	0.000008848	1.432448738 Hartree
256	RY(9)Cl11 s(9.56%)p5.77(55.14%)d3.69(35.29%)	0.000009665	1.147148837 Hartree
257	RY(10)Cl11 s(3.08%)p21.05(64.90%)d10.38(32.02%)	0.000006120	0.884978858 Hartree
258	RY(11)Cl11 s(0.00%)p1.00(72.42%)d0.38(27.58%)	0.000005147	1.357385047 Hartree
259	RY(12)Cl11 s(2.79%)p34.13(95.08%)d0.76(2.13%)	0.000000057	17.510710872 Hartree
260	RY(13)Cl11 s(34.88%)p1.35(46.92%)d0.52(18.21%)	0.000000382	8.080791906 Hartree
261	RY(14)Cl11 s(40.72%)p0.81(33.17%)d0.64(26.11%)	0.000000194	12.626323874 Hartree
262	RY(15)Cl11 s(0.00%)p1.00(88.03%)d0.14(11.97%)	0.000000231	0.424212167 Hartree
263	RY(16)Cl11 s(0.00%)p1.00(93.51%)d0.07(6.49%)	0.000000000	19.010804233 Hartree
264	RY(17)Cl11 s(0.00%)p1.00(94.66%)d0.06(5.34%)	0.000000008	8.090033384 Hartree
265	RY(18)Cl11 s(99.51%)p0.00(0.41%)d0.00(0.08%)	0.000000000	204.814577643 Hartree
266	RY(19)Cl11 s(8.28%)p8.55(70.77%)d2.53(20.95%)	0.000000113	11.125722360 Hartree
267	RY(20)Cl11 s(3.14%)p18.42(57.86%)d12.41(39.00%)	0.000001040	2.613508839 Hartree
268	RY(21)Cl11 s(0.00%)p1.00(0.49%)d99.99(99.51%)	0.000000000	2.397469009 Hartree
269	RY(22)Cl11 s(0.00%)p1.00(17.16%)d4.83(82.84%)	0.000000603	2.337909738 Hartree
270	RY(23)Cl11 s(13.42%)p5.47(73.39%)d0.98(13.19%)	0.000000271	7.338993719 Hartree
271	RY(24)Cl11 s(11.17%)p2.92(32.64%)d5.03(56.20%)	0.000000758	5.161264431 Hartree
272	RY(25)Cl11 s(55.81%)p0.55(30.71%)d0.24(13.48%)	0.000001749	2.635287106 Hartree
273	RY(26)Cl11 s(14.81%)p0.59(8.80%)d5.16(76.38%)	0.000000022	7.137899532 Hartree
274	RY(1)H12 s(95.63%)p0.05(4.37%)	0.000913182	0.921466916 Hartree
275	RY(2)H12 s(51.40%)p0.95(48.60%)	0.000262449	2.650433110 Hartree
276	RY(3)H12 s(0.00%)p1.00(100.00%)	0.000143175	1.794304293 Hartree
277	RY(4)H12 s(3.26%)p29.69(96.74%)	0.000067735	2.232778100 Hartree
278	RY(5)H12 s(49.77%)p1.01(50.23%)	0.000041214	2.172554037 Hartree
279	RY(1)H13 s(92.55%)p0.08(7.45%)	0.000786203	0.996663789 Hartree
280	RY(2)H13 s(69.75%)p0.43(30.25%)	0.000194819	2.574840265 Hartree
281	RY(3)H13 s(0.00%)p1.00(100.00%)	0.000153076	1.796804549 Hartree
282	RY(4)H13 s(7.19%)p12.91(92.81%)	0.000082570	2.266593152 Hartree
283	RY(5)H13 s(30.59%)p2.27(69.41%)	0.000023973	2.190207475 Hartree
284	RY(1)O14 s(0.70%)p99.99(97.85%)d2.06(1.45%)	0.003682334	0.867907909 Hartree
285	RY(2)O14 s(0.00%)p1.00(98.40%)d0.02(1.60%)	0.001002466	0.462835310 Hartree
286	RY(3)O14 s(12.39%)p6.67(82.62%)d0.40(5.00%)	0.000424195	0.853249716 Hartree
287	RY(4)O14 s(9.58%)p1.48(14.17%)d7.96(76.25%)	0.000151063	2.380594446 Hartree
288	RY(5)O14 s(32.12%)p0.39(12.59%)d1.72(55.29%)	0.000054957	3.407260791 Hartree
289	RY(6)O14 s(0.00%)p1.00(23.66%)d3.23(76.34%)	0.000053562	1.424105741 Hartree
290	RY(7)O14 s(16.81%)p3.08(51.79%)d1.87(31.41%)	0.000029265	2.217249676 Hartree
291	RY(8)O14 s(21.62%)p2.51(54.23%)d1.12(24.16%)	0.000018405	1.907562882 Hartree
292	RY(9)O14 s(3.89%)p5.88(22.84%)d18.85(73.28%)	0.000006365	2.254912940 Hartree
293	RY(10)O14 s(26.78%)p2.31(61.87%)d0.42(11.35%)	0.000002432	4.840644459 Hartree
294	RY(11)O14 s(0.00%)p1.00(73.83%)d0.35(26.17%)	0.000003095	1.230064104 Hartree
295	RY(12)O14 s(29.09%)p1.96(57.00%)d0.48(13.90%)	0.000002897	1.279517851 Hartree
296	RY(13)O14 s(3.36%)p26.64(89.39%)d2.16(7.25%)	0.000000430	5.016580274 Hartree
297	RY(14)O14 s(55.97%)p0.54(30.45%)d0.24(13.58%)	0.000001156	6.736182601 Hartree
298	RY(15)O14 s(48.87%)p0.31(15.21%)d0.74(35.93%)	0.000000145	26.670421618 Hartree
299	RY(16)O14 s(0.00%)p1.00(2.38%)d41.00(97.62%)	0.000000006	2.312411706 Hartree
300	RY(17)O14 s(0.00%)p1.00(99.37%)d0.01(0.63%)	0.000000000	5.015494436 Hartree
301	RY(18)O14 s(35.96%)p0.11(4.03%)d1.67(60.01%)	0.000000049	21.240717956 Hartree
302	RY(19)O14 s(0.00%)p1.00(2.66%)d36.57(97.34%)	0.000000121	6.536023047 Hartree
303	RY(20)O14 s(0.00%)p1.00(0.06%)d99.99(99.94%)	0.000000000	6.679630967 Hartree
304	RY(21)O14 s(2.81%)p2.02(5.69%)d32.53(91.50%)	0.000000074	7.483205413 Hartree
305	RY(22)O14 s(0.11%)p8.97(0.97%)d99.99(98.92%)	0.000000015	6.797658926 Hartree
306	RY(1)H15 s(98.18%)p0.02(1.82%)	0.001285711	0.645336515 Hartree
307	RY(2)H15 s(50.65%)p0.97(49.35%)	0.000099886	2.367037463 Hartree
308	RY(3)H15 s(27.75%)p2.60(72.25%)	0.000061712	2.111627912 Hartree
309	RY(4)H15 s(0.00%)p1.00(100.00%)	0.000022739	1.840699214 Hartree
310	RY(5)H15 s(23.47%)p3.26(76.53%)	0.000013551	2.130550770 Hartree
311	RY(1)H16 s(98.89%)p0.01(1.11%)	0.000755652	0.511446776 Hartree
312	RY(2)H16 s(12.74%)p6.85(87.26%)	0.000095199	1.930849734 Hartree
313	RY(3)H16 s(26.58%)p2.76(73.42%)	0.000068267	2.043991209 Hartree
314	RY(4)H16 s(28.99%)p2.45(71.01%)	0.000043102	2.636791500 Hartree
315	RY(5)H16 s(32.85%)p2.04(67.15%)	0.000013986	2.088165056 Hartree
316	RY(1)H17 s(98.89%)p0.01(1.11%)	0.000755652	0.511446776 Hartree
317	RY(2)H17 s(12.74%)p6.85(87.26%)	0.000095199	1.930849734 Hartree
318	RY(3)H17 s(26.58%)p2.76(73.42%)	0.000068267	2.043991210 Hartree
319	RY(4)H17 s(28.99%)p2.45(71.01%)	0.000043102	2.636791500 Hartree
320	RY(5)H17 s(32.85%)p2.04(67.15%)	0.000013986	2.088165056 Hartree

Natural Bond Orbitals

Display Range		- / 320
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999987460	-10.183137161 Hartree
2	CR(1)C2	2	1.999985977	-10.273196783 Hartree
3	CR(1)C3	3	1.999987054	-10.202096074 Hartree
4	CR(1)C4	4	1.999986386	-10.206718919 Hartree
5	CR(1)C5	5	1.999987290	-10.203427252 Hartree
6	CR(1)C6	6	1.999987088	-10.257269164 Hartree
7	CR(1)C7	7	1.999987191	-10.201634983 Hartree
8	CR(1)C8	8	1.999986526	-10.199479574 Hartree
9	CR(1)Cl11	9	1.999999996	-101.342669926 Hartree
10	CR(2)Cl11	10	1.999987472	-9.706131861 Hartree
11	CR(3)Cl11	11	1.999999151	-7.236163156 Hartree
12	CR(4)Cl11	12	1.999998483	-7.246152145 Hartree
13	CR(5)Cl11	13	1.999999213	-7.236660919 Hartree
14	CR(1)O14	14	1.999995252	-19.119943317 Hartree
15	LP(1)Cl11	15	1.992268154	-0.699688140 Hartree
16	LP(2)Cl11	16	1.971165787	-0.328259084 Hartree
17	LP(3)Cl11	17	1.919162022	-0.327274736 Hartree
18	LP(1)O14	18	1.979454189	-0.562073544 Hartree
19	LP(2)O14	19	1.892559533	-0.274499415 Hartree
20	BD(1)C1-C2	20, 21	1.989774632	-0.574797557 Hartree
21	BD(1)C1-H15	22, 23	1.988934347	-0.486197445 Hartree
22	BD(1)C1-H16	24, 25	1.972945531	-0.493340303 Hartree
23	BD(1)C1-H17	26, 27	1.972945531	-0.493340303 Hartree
24	BD(1)C2-C3	28, 29	1.978931025	-0.586382591 Hartree
25	BD(1)C2-O14	30, 31	1.994612315	-0.918186917 Hartree
26	BD(2)C2-O14	32, 33	1.972199969	-0.386378251 Hartree
27	BD(1)C3-C4	34, 35	1.975014349	-0.614911890 Hartree
28	BD(2)C3-C4	36, 37	1.640584179	-0.273870336 Hartree
29	BD(1)C3-C8	38, 39	1.972578704	-0.606444089 Hartree
30	BD(1)C4-C5	40, 41	1.970220648	-0.617962249 Hartree
31	BD(1)C4-H13	42, 43	1.978372405	-0.509104036 Hartree
32	BD(1)C5-C6	44, 45	1.979178486	-0.641829759 Hartree
33	BD(2)C5-C6	46, 47	1.665245877	-0.290343717 Hartree
34	BD(1)C5-H12	48, 49	1.979248205	-0.507187742 Hartree
35	BD(1)C6-C7	50, 51	1.979259903	-0.639552562 Hartree
36	BD(1)C6-Cl11	52, 53	1.987886298	-0.630270434 Hartree
37	BD(1)C7-C8	54, 55	1.970593086	-0.615701808 Hartree
38	BD(2)C7-C8	56, 57	1.654544888	-0.273554510 Hartree
39	BD(1)C7-H10	58, 59	1.979241108	-0.504329639 Hartree
40	BD(1)C8-H9	60, 61	1.977642290	-0.493125196 Hartree
41	BD*(1)C1-C2		0.053254186	0.367513568 Hartree
42	BD*(1)C1-H15		0.003945083	0.396445923 Hartree
43	BD*(1)C1-H16		0.005739919	0.373851358 Hartree
44	BD*(1)C1-H17		0.005739919	0.373851358 Hartree
45	BD*(1)C2-C3		0.069573373	0.416148525 Hartree
46	BD*(1)C2-O14		0.010867160	0.601486601 Hartree
47	BD*(2)C2-O14		0.132936349	0.007179498 Hartree
48	BD*(1)C3-C4		0.022186632	0.546572760 Hartree
49	BD*(2)C3-C4		0.369358131	0.008974394 Hartree
50	BD*(1)C3-C8		0.021637404	0.545035999 Hartree
51	BD*(1)C4-C5		0.015871857	0.549002055 Hartree
52	BD*(1)C4-H13		0.013854354	0.410685012 Hartree
53	BD*(1)C5-C6		0.027918491	0.538029534 Hartree
54	BD*(2)C5-C6		0.383688358	-0.007142112 Hartree
55	BD*(1)C5-H12		0.014162661	0.403990924 Hartree
56	BD*(1)C6-C7		0.028438653	0.535437305 Hartree
57	BD*(1)C6-Cl11		0.032497567	0.136542423 Hartree
58	BD*(1)C7-C8		0.014974266	0.559159116 Hartree
59	BD*(2)C7-C8		0.277646548	0.013058559 Hartree
60	BD*(1)C7-H10		0.014547783	0.407955616 Hartree
61	BD*(1)C8-H9		0.015026867	0.425269983 Hartree
62	RY(1)C1	62	0.001872419	0.839609668 Hartree
63	RY(2)C1	63	0.000828737	0.944481692 Hartree
64	RY(3)C1	64	0.000425096	0.879915945 Hartree
65	RY(4)C1	65	0.000408297	1.326993258 Hartree
66	RY(5)C1	66	0.000127564	2.330814006 Hartree
67	RY(6)C1	67	0.000075729	1.526710590 Hartree
68	RY(7)C1	68	0.000064623	2.082772192 Hartree
69	RY(8)C1	69	0.000028364	1.480189971 Hartree
70	RY(9)C1	70	0.000014741	0.923848706 Hartree
71	RY(10)C1	71	0.000007734	1.131361207 Hartree
72	RY(11)C1	72	0.000006621	2.849752940 Hartree
73	RY(12)C1	73	0.000004255	2.624772322 Hartree
74	RY(13)C1	74	0.000000479	3.079393797 Hartree
75	RY(14)C1	75	0.000001395	0.576612797 Hartree
76	RY(15)C1	76	0.000000051	3.084062423 Hartree
77	RY(16)C1	77	0.000000037	15.964362045 Hartree
78	RY(17)C1	78	0.000000748	0.987647948 Hartree
79	RY(18)C1	79	0.000001594	5.905103680 Hartree
80	RY(19)C1	80	0.000000000	2.719274042 Hartree
81	RY(20)C1	81	0.000000000	3.401476164 Hartree
82	RY(21)C1	82	0.000000095	4.710627465 Hartree
83	RY(22)C1	83	0.000000031	3.577866338 Hartree
84	RY(1)C2	84	0.015141253	0.931692892 Hartree
85	RY(2)C2	85	0.003910799	1.921411332 Hartree
86	RY(3)C2	86	0.001838330	2.105301003 Hartree
87	RY(4)C2	87	0.001814641	1.449557514 Hartree
88	RY(5)C2	88	0.000802313	2.824872754 Hartree
89	RY(6)C2	89	0.000471543	1.739786461 Hartree
90	RY(7)C2	90	0.000364539	4.540232702 Hartree
91	RY(8)C2	91	0.000214949	2.110908759 Hartree
92	RY(9)C2	92	0.000188704	1.819343955 Hartree
93	RY(10)C2	93	0.000090872	2.691971459 Hartree
94	RY(11)C2	94	0.000071181	1.284350952 Hartree
95	RY(12)C2	95	0.000017108	2.546207504 Hartree
96	RY(13)C2	96	0.000014834	5.157930941 Hartree
97	RY(14)C2	97	0.000010438	2.394591276 Hartree
98	RY(15)C2	98	0.000007161	2.627135344 Hartree
99	RY(16)C2	99	0.000006638	2.595392750 Hartree
100	RY(17)C2	100	0.000002955	2.667051305 Hartree
101	RY(18)C2	101	0.000001259	3.908587681 Hartree
102	RY(19)C2	102	0.000000000	1.218486701 Hartree
103	RY(20)C2	103	0.000000050	1.902986388 Hartree
104	RY(21)C2	104	0.000000000	2.718457535 Hartree
105	RY(22)C2	105	0.000000391	7.036454218 Hartree
106	RY(1)C3	106	0.006893310	1.351772862 Hartree
107	RY(2)C3	107	0.004736400	1.290391085 Hartree
108	RY(3)C3	108	0.001040828	1.546155562 Hartree
109	RY(4)C3	109	0.000794054	0.601401627 Hartree
110	RY(5)C3	110	0.000646421	2.843981196 Hartree
111	RY(6)C3	111	0.000516502	2.974054673 Hartree
112	RY(7)C3	112	0.000495901	2.270569432 Hartree
113	RY(8)C3	113	0.000307290	1.613848811 Hartree
114	RY(9)C3	114	0.000306094	1.546043827 Hartree
115	RY(10)C3	115	0.000163075	3.207021836 Hartree
116	RY(11)C3	116	0.000129885	3.403475179 Hartree
117	RY(12)C3	117	0.000068166	3.514504363 Hartree
118	RY(13)C3	118	0.000038716	3.426314552 Hartree
119	RY(14)C3	119	0.000031940	2.019309849 Hartree
120	RY(15)C3	120	0.000019146	3.360458734 Hartree
121	RY(16)C3	121	0.000007404	3.399362072 Hartree
122	RY(17)C3	122	0.000002833	5.126726736 Hartree
123	RY(18)C3	123	0.000001859	3.782593821 Hartree
124	RY(19)C3	124	0.000000288	2.317399258 Hartree
125	RY(20)C3	125	0.000000000	2.726498382 Hartree
126	RY(21)C3	126	0.000000000	1.410892743 Hartree
127	RY(22)C3	127	0.000000762	11.377134684 Hartree
128	RY(1)C4	128	0.005467821	1.419421594 Hartree
129	RY(2)C4	129	0.001393112	1.270220288 Hartree
130	RY(3)C4	130	0.001102378	0.687092240 Hartree
131	RY(4)C4	131	0.000574820	1.667883769 Hartree
132	RY(5)C4	132	0.000501107	2.499953772 Hartree
133	RY(6)C4	133	0.000354721	3.141867803 Hartree
134	RY(7)C4	134	0.000248260	2.345334333 Hartree
135	RY(8)C4	135	0.000128631	1.570392806 Hartree
136	RY(9)C4	136	0.000094039	2.640369478 Hartree
137	RY(10)C4	137	0.000068775	0.955365675 Hartree
138	RY(11)C4	138	0.000044718	3.036472853 Hartree
139	RY(12)C4	139	0.000032447	4.292678609 Hartree
140	RY(13)C4	140	0.000020835	2.036351727 Hartree
141	RY(14)C4	141	0.000011649	3.608750968 Hartree
142	RY(15)C4	142	0.000007783	3.402226462 Hartree
143	RY(16)C4	143	0.000007343	1.324261144 Hartree
144	RY(17)C4	144	0.000004479	4.221844296 Hartree
145	RY(18)C4	145	0.000000905	2.103700104 Hartree
146	RY(19)C4	146	0.000001728	7.044949990 Hartree
147	RY(20)C4	147	0.000000000	2.410600609 Hartree
148	RY(21)C4	148	0.000000554	12.614030458 Hartree
149	RY(22)C4	149	0.000000000	3.243695289 Hartree
150	RY(1)C5	150	0.006223974	1.256804013 Hartree
151	RY(2)C5	151	0.002406516	0.905438008 Hartree
152	RY(3)C5	152	0.001169586	0.521650221 Hartree
153	RY(4)C5	153	0.000776757	1.251357364 Hartree
154	RY(5)C5	154	0.000563241	2.149482365 Hartree
155	RY(6)C5	155	0.000378164	2.061950754 Hartree
156	RY(7)C5	156	0.000256982	2.946170150 Hartree
157	RY(8)C5	157	0.000249708	1.160290740 Hartree
158	RY(9)C5	158	0.000141638	3.041088797 Hartree
159	RY(10)C5	159	0.000046463	2.172199077 Hartree
160	RY(11)C5	160	0.000031772	4.237526466 Hartree
161	RY(12)C5	161	0.000008773	3.309583471 Hartree
162	RY(13)C5	162	0.000009263	3.340379254 Hartree
163	RY(14)C5	163	0.000004872	5.456932234 Hartree
164	RY(15)C5	164	0.000004882	0.986719823 Hartree
165	RY(16)C5	165	0.000001454	3.998623578 Hartree
166	RY(17)C5	166	0.000002080	1.551746477 Hartree
167	RY(18)C5	167	0.000002131	4.968433331 Hartree
168	RY(19)C5	168	0.000002885	2.519728311 Hartree
169	RY(20)C5	169	0.000000000	2.724786366 Hartree
170	RY(21)C5	170	0.000000000	3.319926858 Hartree
171	RY(22)C5	171	0.000000558	7.086063899 Hartree
172	RY(1)C6	172	0.006460223	1.113417890 Hartree
173	RY(2)C6	173	0.005487089	0.867609874 Hartree
174	RY(3)C6	174	0.002935975	0.933488966 Hartree
175	RY(4)C6	175	0.000713574	2.015222577 Hartree
176	RY(5)C6	176	0.000638025	2.802801092 Hartree
177	RY(6)C6	177	0.000623929	2.077397257 Hartree
178	RY(7)C6	178	0.000541739	2.153956875 Hartree
179	RY(8)C6	179	0.000232472	3.461636514 Hartree
180	RY(9)C6	180	0.000119301	0.611946849 Hartree
181	RY(10)C6	181	0.000096616	3.494745123 Hartree
182	RY(11)C6	182	0.000042859	3.746690300 Hartree
183	RY(12)C6	183	0.000021307	2.853986060 Hartree
184	RY(13)C6	184	0.000012612	2.526004645 Hartree
185	RY(14)C6	185	0.000008092	2.475754568 Hartree
186	RY(15)C6	186	0.000003129	3.210189174 Hartree
187	RY(16)C6	187	0.000000404	2.397806120 Hartree
188	RY(17)C6	188	0.000000520	7.895615493 Hartree
189	RY(18)C6	189	0.000001001	1.841846129 Hartree
190	RY(19)C6	190	0.000000000	2.734737622 Hartree
191	RY(20)C6	191	0.000000000	1.942289483 Hartree
192	RY(21)C6	192	0.000000795	6.469843069 Hartree
193	RY(22)C6	193	0.000000078	4.279029517 Hartree
194	RY(1)C7	194	0.006084510	1.226114633 Hartree
195	RY(2)C7	195	0.002276294	0.945461940 Hartree
196	RY(3)C7	196	0.001032689	0.583993346 Hartree
197	RY(4)C7	197	0.000698075	1.148342479 Hartree
198	RY(5)C7	198	0.000564157	2.204857773 Hartree
199	RY(6)C7	199	0.000415834	1.604271605 Hartree
200	RY(7)C7	200	0.000255064	2.505292033 Hartree
201	RY(8)C7	201	0.000188196	1.330395474 Hartree
202	RY(9)C7	202	0.000160114	3.498022636 Hartree
203	RY(10)C7	203	0.000048932	1.855380754 Hartree
204	RY(11)C7	204	0.000034588	3.128759011 Hartree
205	RY(12)C7	205	0.000012977	3.018023261 Hartree
206	RY(13)C7	206	0.000006988	0.753855971 Hartree
207	RY(14)C7	207	0.000007463	3.460241405 Hartree
208	RY(15)C7	208	0.000005923	3.291054992 Hartree
209	RY(16)C7	209	0.000003093	3.352999201 Hartree
210	RY(17)C7	210	0.000001805	1.908361606 Hartree
211	RY(18)C7	211	0.000002247	4.233599984 Hartree
212	RY(19)C7	212	0.000000232	16.341199075 Hartree
213	RY(20)C7	213	0.000000000	3.338707446 Hartree
214	RY(21)C7	214	0.000000000	2.795146702 Hartree
215	RY(22)C7	215	0.000000720	2.986698989 Hartree
216	RY(1)C8	216	0.006657446	1.372640302 Hartree
217	RY(2)C8	217	0.002623115	1.009034602 Hartree
218	RY(3)C8	218	0.001000492	0.832299791 Hartree
219	RY(4)C8	219	0.000527162	2.562032905 Hartree
220	RY(5)C8	220	0.000381165	1.682426473 Hartree
221	RY(6)C8	221	0.000366522	2.928461407 Hartree
222	RY(7)C8	222	0.000269561	2.532166031 Hartree
223	RY(8)C8	223	0.000151706	2.422246974 Hartree
224	RY(9)C8	224	0.000108060	1.539100971 Hartree
225	RY(10)C8	225	0.000050046	1.101050723 Hartree
226	RY(11)C8	226	0.000044603	4.615029511 Hartree
227	RY(12)C8	227	0.000031489	3.750992838 Hartree
228	RY(13)C8	228	0.000013522	1.827344103 Hartree
229	RY(14)C8	229	0.000009891	4.689506274 Hartree
230	RY(15)C8	230	0.000007336	1.189935945 Hartree
231	RY(16)C8	231	0.000004970	4.962546902 Hartree
232	RY(17)C8	232	0.000000623	2.275040581 Hartree
233	RY(18)C8	233	0.000001178	7.219751079 Hartree
234	RY(19)C8	234	0.000001617	6.652635769 Hartree
235	RY(20)C8	235	0.000000000	2.425158038 Hartree
236	RY(21)C8	236	0.000000000	2.368509970 Hartree
237	RY(22)C8	237	0.000000120	2.851449490 Hartree
238	RY(1)H9	238	0.000938185	0.962916410 Hartree
239	RY(2)H9	239	0.000329855	2.675498633 Hartree
240	RY(3)H9	240	0.000114251	1.815664479 Hartree
241	RY(4)H9	241	0.000087256	2.278836852 Hartree
242	RY(5)H9	242	0.000033741	2.145441794 Hartree
243	RY(1)H10	243	0.000872904	0.931385603 Hartree
244	RY(2)H10	244	0.000270654	2.628446451 Hartree
245	RY(3)H10	245	0.000136160	1.797710820 Hartree
246	RY(4)H10	246	0.000070373	2.246538110 Hartree
247	RY(5)H10	247	0.000039564	2.179884072 Hartree
248	RY(1)Cl11	248	0.004643851	0.516987333 Hartree
249	RY(2)Cl11	249	0.002106398	0.606938282 Hartree
250	RY(3)Cl11	250	0.000750515	0.733570036 Hartree
251	RY(4)Cl11	251	0.000156307	2.056799679 Hartree
252	RY(5)Cl11	252	0.000118521	0.480751585 Hartree
253	RY(6)Cl11	253	0.000059076	1.982355747 Hartree
254	RY(7)Cl11	254	0.000018665	7.124196443 Hartree
255	RY(8)Cl11	255	0.000008848	1.432448738 Hartree
256	RY(9)Cl11	256	0.000009665	1.147148837 Hartree
257	RY(10)Cl11	257	0.000006120	0.884978858 Hartree
258	RY(11)Cl11	258	0.000005147	1.357385047 Hartree
259	RY(12)Cl11	259	0.000000057	17.510710872 Hartree
260	RY(13)Cl11	260	0.000000382	8.080791906 Hartree
261	RY(14)Cl11	261	0.000000194	12.626323874 Hartree
262	RY(15)Cl11	262	0.000000231	0.424212167 Hartree
263	RY(16)Cl11	263	0.000000000	19.010804233 Hartree
264	RY(17)Cl11	264	0.000000008	8.090033384 Hartree
265	RY(18)Cl11	265	0.000000000	204.814577643 Hartree
266	RY(19)Cl11	266	0.000000113	11.125722360 Hartree
267	RY(20)Cl11	267	0.000001040	2.613508839 Hartree
268	RY(21)Cl11	268	0.000000000	2.397469009 Hartree
269	RY(22)Cl11	269	0.000000603	2.337909738 Hartree
270	RY(23)Cl11	270	0.000000271	7.338993719 Hartree
271	RY(24)Cl11	271	0.000000758	5.161264431 Hartree
272	RY(25)Cl11	272	0.000001749	2.635287106 Hartree
273	RY(26)Cl11	273	0.000000022	7.137899532 Hartree
274	RY(1)H12	274	0.000913182	0.921466916 Hartree
275	RY(2)H12	275	0.000262449	2.650433110 Hartree
276	RY(3)H12	276	0.000143175	1.794304293 Hartree
277	RY(4)H12	277	0.000067735	2.232778100 Hartree
278	RY(5)H12	278	0.000041214	2.172554037 Hartree
279	RY(1)H13	279	0.000786203	0.996663789 Hartree
280	RY(2)H13	280	0.000194819	2.574840265 Hartree
281	RY(3)H13	281	0.000153076	1.796804549 Hartree
282	RY(4)H13	282	0.000082570	2.266593152 Hartree
283	RY(5)H13	283	0.000023973	2.190207475 Hartree
284	RY(1)O14	284	0.003682334	0.867907909 Hartree
285	RY(2)O14	285	0.001002466	0.462835310 Hartree
286	RY(3)O14	286	0.000424195	0.853249716 Hartree
287	RY(4)O14	287	0.000151063	2.380594446 Hartree
288	RY(5)O14	288	0.000054957	3.407260791 Hartree
289	RY(6)O14	289	0.000053562	1.424105741 Hartree
290	RY(7)O14	290	0.000029265	2.217249676 Hartree
291	RY(8)O14	291	0.000018405	1.907562882 Hartree
292	RY(9)O14	292	0.000006365	2.254912940 Hartree
293	RY(10)O14	293	0.000002432	4.840644459 Hartree
294	RY(11)O14	294	0.000003095	1.230064104 Hartree
295	RY(12)O14	295	0.000002897	1.279517851 Hartree
296	RY(13)O14	296	0.000000430	5.016580274 Hartree
297	RY(14)O14	297	0.000001156	6.736182601 Hartree
298	RY(15)O14	298	0.000000145	26.670421618 Hartree
299	RY(16)O14	299	0.000000006	2.312411706 Hartree
300	RY(17)O14	300	0.000000000	5.015494436 Hartree
301	RY(18)O14	301	0.000000049	21.240717956 Hartree
302	RY(19)O14	302	0.000000121	6.536023047 Hartree
303	RY(20)O14	303	0.000000000	6.679630967 Hartree
304	RY(21)O14	304	0.000000074	7.483205413 Hartree
305	RY(22)O14	305	0.000000015	6.797658926 Hartree
306	RY(1)H15	306	0.001285711	0.645336515 Hartree
307	RY(2)H15	307	0.000099886	2.367037463 Hartree
308	RY(3)H15	308	0.000061712	2.111627912 Hartree
309	RY(4)H15	309	0.000022739	1.840699214 Hartree
310	RY(5)H15	310	0.000013551	2.130550770 Hartree
311	RY(1)H16	311	0.000755652	0.511446776 Hartree
312	RY(2)H16	312	0.000095199	1.930849734 Hartree
313	RY(3)H16	313	0.000068267	2.043991209 Hartree
314	RY(4)H16	314	0.000043102	2.636791500 Hartree
315	RY(5)H16	315	0.000013986	2.088165056 Hartree
316	RY(1)H17	316	0.000755652	0.511446776 Hartree
317	RY(2)H17	317	0.000095199	1.930849734 Hartree
318	RY(3)H17	318	0.000068267	2.043991210 Hartree
319	RY(4)H17	319	0.000043102	2.636791500 Hartree
320	RY(5)H17	320	0.000013986	2.088165056 Hartree

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WebMO Job Summary

124474: C8H7OCl 4'-chloroacetophenone, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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