WebMO Job Summary

263733: N-​[(2-​hydroxy-​3-​methoxyphenyl)​methyl]​-​N-​, Natural Bond Orbitals 6.0/NRT - Gaussian

Raw Output

Save Notes

Calculated Quantities

Expand all

Overview

Quantity	Value
Route	#N M062X/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C17H19NO3
Symmetry	C1
Basis	6-31G(d)
RM062X Energy	-939.283105013 Hartree
Dipole Moment	4.4334 Debye
Server	batch (271277)
CPU time	7352.4 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.3758123	0.01253574898
b	0.2807376	0.00936439835
c	0.1872084	0.00624460006

Partial Charges

Atom	Symbol	Charge
1	C	-0.234397
2	O	-0.571182
3	C	0.274528
4	C	0.283037
5	C	0.063716
6	C	-0.208100
7	C	-0.180653
8	C	-0.192905
9	H	0.166211
10	H	0.164608
11	H	0.196819
12	C	-0.242479
13	N	-0.520975
14	C	0.195398
15	C	-0.146438
16	C	-0.212760
17	C	0.124531
18	C	-0.213862
19	C	-0.144631
20	H	0.169927
21	H	0.158820
22	C	-0.547014
23	H	0.185092
24	H	0.175500
25	H	0.172142
26	H	0.161339
27	H	0.173814
28	C	0.579465
29	C	-0.561847
30	H	0.184213
31	H	0.199057
32	H	0.189892
33	O	-0.523934
34	H	0.193646
35	H	0.212840
36	O	-0.678995
37	H	0.444205
38	H	0.180966
39	H	0.165887
40	H	0.164518

Molecular Orbitals

Display Range		- / 353
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.66926 Hartree
2	-	2	-19.66261 Hartree
3	-	2	-19.59627 Hartree
4	-	2	-14.77899 Hartree
5	-	2	-10.64250 Hartree
6	-	2	-10.60568 Hartree
7	-	2	-10.60297 Hartree
8	-	2	-10.59849 Hartree
9	-	2	-10.58436 Hartree
10	-	2	-10.57326 Hartree
11	-	2	-10.56140 Hartree
12	-	2	-10.55256 Hartree
13	-	2	-10.55250 Hartree
14	-	2	-10.55117 Hartree
15	-	2	-10.55111 Hartree
16	-	2	-10.55087 Hartree
17	-	2	-10.54884 Hartree
18	-	2	-10.54563 Hartree
19	-	2	-10.54354 Hartree
20	-	2	-10.54252 Hartree
21	-	2	-10.53785 Hartree
22	-	2	-1.19628 Hartree
23	-	2	-1.16580 Hartree
24	-	2	-1.14817 Hartree
25	-	2	-1.04450 Hartree
26	-	2	-0.95852 Hartree
27	-	2	-0.95009 Hartree
28	-	2	-0.87487 Hartree
29	-	2	-0.85978 Hartree
30	-	2	-0.84396 Hartree
31	-	2	-0.83828 Hartree
32	-	2	-0.82450 Hartree
33	-	2	-0.78524 Hartree
34	-	2	-0.78045 Hartree
35	-	2	-0.75841 Hartree
36	-	2	-0.69756 Hartree
37	-	2	-0.69144 Hartree
38	-	2	-0.67888 Hartree
39	-	2	-0.67453 Hartree
40	-	2	-0.62794 Hartree
41	-	2	-0.62271 Hartree
42	-	2	-0.58640 Hartree
43	-	2	-0.57180 Hartree
44	-	2	-0.56270 Hartree
45	-	2	-0.54895 Hartree
46	-	2	-0.54594 Hartree
47	-	2	-0.54340 Hartree
48	-	2	-0.53486 Hartree
49	-	2	-0.52484 Hartree
50	-	2	-0.51314 Hartree
51	-	2	-0.50751 Hartree
52	-	2	-0.50382 Hartree
53	-	2	-0.49057 Hartree
54	-	2	-0.48872 Hartree
55	-	2	-0.48695 Hartree
56	-	2	-0.48002 Hartree
57	-	2	-0.46523 Hartree
58	-	2	-0.45932 Hartree
59	-	2	-0.45495 Hartree
60	-	2	-0.45257 Hartree
61	-	2	-0.44563 Hartree
62	-	2	-0.43447 Hartree
63	-	2	-0.42491 Hartree
64	-	2	-0.41989 Hartree
65	-	2	-0.41182 Hartree
66	-	2	-0.40900 Hartree
67	-	2	-0.40401 Hartree
68	-	2	-0.40063 Hartree
69	-	2	-0.39299 Hartree
70	-	2	-0.35769 Hartree
71	-	2	-0.32552 Hartree
72	-	2	-0.30627 Hartree
73	-	2	-0.29882 Hartree
74	-	2	-0.29480 Hartree
75	-	2	-0.27921 Hartree
76	-	2	-0.26656 Hartree
77	-	0	0.02703 Hartree
78	-	0	0.02860 Hartree
79	-	0	0.03484 Hartree
80	-	0	0.05326 Hartree
81	-	0	0.08289 Hartree
82	-	0	0.11601 Hartree
83	-	0	0.13489 Hartree
84	-	0	0.14691 Hartree
85	-	0	0.15709 Hartree
86	-	0	0.16840 Hartree
87	-	0	0.17331 Hartree
88	-	0	0.18127 Hartree
89	-	0	0.18252 Hartree
90	-	0	0.18703 Hartree
91	-	0	0.19549 Hartree
92	-	0	0.20044 Hartree
93	-	0	0.20469 Hartree
94	-	0	0.21027 Hartree
95	-	0	0.21583 Hartree
96	-	0	0.21734 Hartree
97	-	0	0.22162 Hartree
98	-	0	0.22840 Hartree
99	-	0	0.23611 Hartree
100	-	0	0.23807 Hartree
101	-	0	0.24528 Hartree
102	-	0	0.24751 Hartree
103	-	0	0.25538 Hartree
104	-	0	0.26850 Hartree
105	-	0	0.27307 Hartree
106	-	0	0.28637 Hartree
107	-	0	0.29240 Hartree
108	-	0	0.30205 Hartree
109	-	0	0.32267 Hartree
110	-	0	0.33318 Hartree
111	-	0	0.34413 Hartree
112	-	0	0.36793 Hartree
113	-	0	0.36973 Hartree
114	-	0	0.38580 Hartree
115	-	0	0.38891 Hartree
116	-	0	0.40171 Hartree
117	-	0	0.41496 Hartree
118	-	0	0.41895 Hartree
119	-	0	0.43244 Hartree
120	-	0	0.46008 Hartree
121	-	0	0.50088 Hartree
122	-	0	0.52360 Hartree
123	-	0	0.53337 Hartree
124	-	0	0.53751 Hartree
125	-	0	0.54171 Hartree
126	-	0	0.54828 Hartree
127	-	0	0.56600 Hartree
128	-	0	0.57299 Hartree
129	-	0	0.57466 Hartree
130	-	0	0.58561 Hartree
131	-	0	0.59110 Hartree
132	-	0	0.59459 Hartree
133	-	0	0.60247 Hartree
134	-	0	0.61520 Hartree
135	-	0	0.62048 Hartree
136	-	0	0.63106 Hartree
137	-	0	0.63839 Hartree
138	-	0	0.64212 Hartree
139	-	0	0.64630 Hartree
140	-	0	0.64931 Hartree
141	-	0	0.65557 Hartree
142	-	0	0.66031 Hartree
143	-	0	0.66759 Hartree
144	-	0	0.66997 Hartree
145	-	0	0.68066 Hartree
146	-	0	0.69035 Hartree
147	-	0	0.69436 Hartree
148	-	0	0.70398 Hartree
149	-	0	0.71288 Hartree
150	-	0	0.71619 Hartree
151	-	0	0.72955 Hartree
152	-	0	0.74036 Hartree
153	-	0	0.74489 Hartree
154	-	0	0.76071 Hartree
155	-	0	0.76909 Hartree
156	-	0	0.78012 Hartree
157	-	0	0.78931 Hartree
158	-	0	0.79971 Hartree
159	-	0	0.81358 Hartree
160	-	0	0.82061 Hartree
161	-	0	0.82804 Hartree
162	-	0	0.85147 Hartree
163	-	0	0.85309 Hartree
164	-	0	0.87265 Hartree
165	-	0	0.88394 Hartree
166	-	0	0.89322 Hartree
167	-	0	0.89697 Hartree
168	-	0	0.90188 Hartree
169	-	0	0.90346 Hartree
170	-	0	0.91054 Hartree
171	-	0	0.91990 Hartree
172	-	0	0.92680 Hartree
173	-	0	0.93311 Hartree
174	-	0	0.93841 Hartree
175	-	0	0.94277 Hartree
176	-	0	0.95024 Hartree
177	-	0	0.95290 Hartree
178	-	0	0.96387 Hartree
179	-	0	0.96888 Hartree
180	-	0	0.97111 Hartree
181	-	0	0.97505 Hartree
182	-	0	0.98691 Hartree
183	-	0	0.98929 Hartree
184	-	0	1.00078 Hartree
185	-	0	1.01564 Hartree
186	-	0	1.01850 Hartree
187	-	0	1.02745 Hartree
188	-	0	1.03002 Hartree
189	-	0	1.04848 Hartree
190	-	0	1.05416 Hartree
191	-	0	1.06954 Hartree
192	-	0	1.07521 Hartree
193	-	0	1.08000 Hartree
194	-	0	1.08633 Hartree
195	-	0	1.09301 Hartree
196	-	0	1.11214 Hartree
197	-	0	1.12363 Hartree
198	-	0	1.14283 Hartree
199	-	0	1.14837 Hartree
200	-	0	1.15830 Hartree
201	-	0	1.16440 Hartree
202	-	0	1.18639 Hartree
203	-	0	1.20915 Hartree
204	-	0	1.22234 Hartree
205	-	0	1.22867 Hartree
206	-	0	1.24001 Hartree
207	-	0	1.24952 Hartree
208	-	0	1.25611 Hartree
209	-	0	1.27797 Hartree
210	-	0	1.28493 Hartree
211	-	0	1.30273 Hartree
212	-	0	1.32422 Hartree
213	-	0	1.34169 Hartree
214	-	0	1.37441 Hartree
215	-	0	1.38079 Hartree
216	-	0	1.40406 Hartree
217	-	0	1.41745 Hartree
218	-	0	1.42526 Hartree
219	-	0	1.44514 Hartree
220	-	0	1.45268 Hartree
221	-	0	1.46249 Hartree
222	-	0	1.47329 Hartree
223	-	0	1.47835 Hartree
224	-	0	1.48972 Hartree
225	-	0	1.50807 Hartree
226	-	0	1.51724 Hartree
227	-	0	1.52397 Hartree
228	-	0	1.53377 Hartree
229	-	0	1.54013 Hartree
230	-	0	1.55338 Hartree
231	-	0	1.56581 Hartree
232	-	0	1.57805 Hartree
233	-	0	1.58940 Hartree
234	-	0	1.60708 Hartree
235	-	0	1.61742 Hartree
236	-	0	1.70338 Hartree
237	-	0	1.71723 Hartree
238	-	0	1.74600 Hartree
239	-	0	1.79461 Hartree
240	-	0	1.80843 Hartree
241	-	0	1.81292 Hartree
242	-	0	1.82195 Hartree
243	-	0	1.82983 Hartree
244	-	0	1.83854 Hartree
245	-	0	1.85035 Hartree
246	-	0	1.85436 Hartree
247	-	0	1.87327 Hartree
248	-	0	1.88343 Hartree
249	-	0	1.88460 Hartree
250	-	0	1.89226 Hartree
251	-	0	1.91138 Hartree
252	-	0	1.93117 Hartree
253	-	0	1.94418 Hartree
254	-	0	1.95371 Hartree
255	-	0	1.95919 Hartree
256	-	0	1.97097 Hartree
257	-	0	1.97378 Hartree
258	-	0	1.98351 Hartree
259	-	0	1.99600 Hartree
260	-	0	1.99876 Hartree
261	-	0	2.00621 Hartree
262	-	0	2.02981 Hartree
263	-	0	2.03341 Hartree
264	-	0	2.04569 Hartree
265	-	0	2.05850 Hartree
266	-	0	2.09460 Hartree
267	-	0	2.09691 Hartree
268	-	0	2.10557 Hartree
269	-	0	2.12141 Hartree
270	-	0	2.13061 Hartree
271	-	0	2.13967 Hartree
272	-	0	2.16172 Hartree
273	-	0	2.16241 Hartree
274	-	0	2.18355 Hartree
275	-	0	2.18861 Hartree
276	-	0	2.19291 Hartree
277	-	0	2.21326 Hartree
278	-	0	2.22821 Hartree
279	-	0	2.23756 Hartree
280	-	0	2.26072 Hartree
281	-	0	2.27147 Hartree
282	-	0	2.28336 Hartree
283	-	0	2.29452 Hartree
284	-	0	2.31370 Hartree
285	-	0	2.32100 Hartree
286	-	0	2.32534 Hartree
287	-	0	2.33641 Hartree
288	-	0	2.34394 Hartree
289	-	0	2.35528 Hartree
290	-	0	2.37661 Hartree
291	-	0	2.38955 Hartree
292	-	0	2.39338 Hartree
293	-	0	2.39802 Hartree
294	-	0	2.42487 Hartree
295	-	0	2.42846 Hartree
296	-	0	2.44368 Hartree
297	-	0	2.46590 Hartree
298	-	0	2.47438 Hartree
299	-	0	2.50496 Hartree
300	-	0	2.51523 Hartree
301	-	0	2.53608 Hartree
302	-	0	2.55046 Hartree
303	-	0	2.58600 Hartree
304	-	0	2.60751 Hartree
305	-	0	2.63300 Hartree
306	-	0	2.65031 Hartree
307	-	0	2.65959 Hartree
308	-	0	2.66609 Hartree
309	-	0	2.66889 Hartree
310	-	0	2.69637 Hartree
311	-	0	2.73596 Hartree
312	-	0	2.75126 Hartree
313	-	0	2.76411 Hartree
314	-	0	2.77651 Hartree
315	-	0	2.79974 Hartree
316	-	0	2.82362 Hartree
317	-	0	2.83562 Hartree
318	-	0	2.84519 Hartree
319	-	0	2.86990 Hartree
320	-	0	2.87848 Hartree
321	-	0	2.89142 Hartree
322	-	0	2.90842 Hartree
323	-	0	2.94324 Hartree
324	-	0	2.99228 Hartree
325	-	0	3.00477 Hartree
326	-	0	3.07564 Hartree
327	-	0	3.11248 Hartree
328	-	0	3.13611 Hartree
329	-	0	3.22362 Hartree
330	-	0	3.23714 Hartree
331	-	0	3.43799 Hartree
332	-	0	3.45120 Hartree
333	-	0	3.97616 Hartree
334	-	0	4.08552 Hartree
335	-	0	4.11224 Hartree
336	-	0	4.13575 Hartree
337	-	0	4.13912 Hartree
338	-	0	4.17610 Hartree
339	-	0	4.20410 Hartree
340	-	0	4.22353 Hartree
341	-	0	4.24193 Hartree
342	-	0	4.25246 Hartree
343	-	0	4.27865 Hartree
344	-	0	4.31301 Hartree
345	-	0	4.36111 Hartree
346	-	0	4.41790 Hartree
347	-	0	4.46881 Hartree
348	-	0	4.48587 Hartree
349	-	0	4.51302 Hartree
350	-	0	4.61046 Hartree
351	-	0	4.62142 Hartree
352	-	0	4.78108 Hartree
353	-	0	5.01691 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.31513
2	O	-0.58822
3	C	0.23090
4	C	0.30977
5	C	-0.11093
6	C	-0.22580
7	C	-0.26195
8	C	-0.27229
9	H	0.25066
10	H	0.24776
11	H	0.26661
12	C	-0.27537
13	N	-0.51389
14	C	0.12697
15	C	-0.23676
16	C	-0.23175
17	C	-0.03553
18	C	-0.23306
19	C	-0.22474
20	H	0.25300
21	H	0.24278
22	C	-0.70699
23	H	0.25289
24	H	0.24744
25	H	0.24469
26	H	0.24426
27	H	0.25663
28	C	0.72912
29	C	-0.78413
30	H	0.25426
31	H	0.26695
32	H	0.25903
33	O	-0.64404
34	H	0.26009
35	H	0.27862
36	O	-0.71604
37	H	0.51201
38	H	0.22650
39	H	0.20821
40	H	0.20749

Natural Atomic Orbitals

Display Range		- / 353
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994613	-10.602934785 Hartree
2	C1 Val(2s)	1.105655162	-0.242312940 Hartree
3	C1 Ryd(3s)	0.001317100	1.189891100 Hartree
4	C1 Ryd(4s)	0.000031433	4.246342659 Hartree
5	C1 Val(2p)	0.867843143	-0.062018084 Hartree
6	C1 Ryd(3p)	0.002401140	0.597360404 Hartree
7	C1 Val(2p)	1.228226890	-0.116814900 Hartree
8	C1 Ryd(3p)	0.001572345	0.721643169 Hartree
9	C1 Val(2p)	1.100072002	-0.095894239 Hartree
10	C1 Ryd(3p)	0.001264974	0.618344988 Hartree
11	C1 Ryd(3d)	0.001013574	2.027854438 Hartree
12	C1 Ryd(3d)	0.001463106	2.159791591 Hartree
13	C1 Ryd(3d)	0.000718541	1.965322724 Hartree
14	C1 Ryd(3d)	0.001776716	2.183413960 Hartree
15	C1 Ryd(3d)	0.001778078	2.126226533 Hartree
16	O2 Cor(1s)	1.999998548	-19.669224621 Hartree
17	O2 Val(2s)	1.600333877	-0.789038616 Hartree
18	O2 Ryd(3s)	0.000743609	2.126850480 Hartree
19	O2 Ryd(4s)	0.000058933	3.692333886 Hartree
20	O2 Val(2p)	1.594454221	-0.344258458 Hartree
21	O2 Ryd(3p)	0.001666580	1.377386525 Hartree
22	O2 Val(2p)	1.561292049	-0.345898696 Hartree
23	O2 Ryd(3p)	0.001668527	1.279211544 Hartree
24	O2 Val(2p)	1.816649303	-0.375605019 Hartree
25	O2 Ryd(3p)	0.002736167	1.257635513 Hartree
26	O2 Ryd(3d)	0.001576682	2.206723489 Hartree
27	O2 Ryd(3d)	0.001647090	2.230114298 Hartree
28	O2 Ryd(3d)	0.001618279	2.115264579 Hartree
29	O2 Ryd(3d)	0.002234057	2.467069168 Hartree
30	O2 Ryd(3d)	0.001540691	2.099892018 Hartree
31	C3 Cor(1s)	1.999995355	-10.598467597 Hartree
32	C3 Val(2s)	0.836205038	-0.072287143 Hartree
33	C3 Ryd(3s)	0.001172256	1.241117726 Hartree
34	C3 Ryd(4s)	0.000156553	4.202556089 Hartree
35	C3 Val(2p)	1.048334580	-0.064030415 Hartree
36	C3 Ryd(3p)	0.004084516	0.947095517 Hartree
37	C3 Val(2p)	0.788990543	0.015611359 Hartree
38	C3 Ryd(3p)	0.006426500	1.065465927 Hartree
39	C3 Val(2p)	1.075272365	-0.068136635 Hartree
40	C3 Ryd(3p)	0.003246953	0.890918887 Hartree
41	C3 Ryd(3d)	0.001099464	2.297856158 Hartree
42	C3 Ryd(3d)	0.000650760	2.425216658 Hartree
43	C3 Ryd(3d)	0.001434407	2.307696499 Hartree
44	C3 Ryd(3d)	0.001248327	2.343588842 Hartree
45	C3 Ryd(3d)	0.000786248	2.118301844 Hartree
46	C4 Cor(1s)	1.999995580	-10.605619983 Hartree
47	C4 Val(2s)	0.829780275	-0.063303604 Hartree
48	C4 Ryd(3s)	0.001380208	1.304049035 Hartree
49	C4 Ryd(4s)	0.000132976	4.095947636 Hartree
50	C4 Val(2p)	0.989635380	-0.051057241 Hartree
51	C4 Ryd(3p)	0.004347848	0.970824821 Hartree
52	C4 Val(2p)	0.942872509	-0.005584234 Hartree
53	C4 Ryd(3p)	0.003840170	0.998119810 Hartree
54	C4 Val(2p)	0.907684210	-0.050108900 Hartree
55	C4 Ryd(3p)	0.004664711	0.884726095 Hartree
56	C4 Ryd(3d)	0.001330352	2.314846891 Hartree
57	C4 Ryd(3d)	0.000847992	2.410431752 Hartree
58	C4 Ryd(3d)	0.001222824	2.262545889 Hartree
59	C4 Ryd(3d)	0.001034170	2.316731454 Hartree
60	C4 Ryd(3d)	0.001463357	2.139536377 Hartree
61	C5 Cor(1s)	1.999996453	-10.548786623 Hartree
62	C5 Val(2s)	0.885201247	-0.063962224 Hartree
63	C5 Ryd(3s)	0.000938570	1.183358616 Hartree
64	C5 Ryd(4s)	0.000058681	4.385725612 Hartree
65	C5 Val(2p)	1.061988893	-0.052624840 Hartree
66	C5 Ryd(3p)	0.003532080	1.081130649 Hartree
67	C5 Val(2p)	1.077478414	-0.017619335 Hartree
68	C5 Ryd(3p)	0.004210325	1.103630894 Hartree
69	C5 Val(2p)	1.071504362	-0.062162240 Hartree
70	C5 Ryd(3p)	0.003213213	1.000693054 Hartree
71	C5 Ryd(3d)	0.000545354	2.289511991 Hartree
72	C5 Ryd(3d)	0.000569888	2.330347347 Hartree
73	C5 Ryd(3d)	0.000540145	2.280248341 Hartree
74	C5 Ryd(3d)	0.000629056	2.341200686 Hartree
75	C5 Ryd(3d)	0.000519830	2.114608707 Hartree
76	C6 Cor(1s)	1.999996673	-10.542686486 Hartree
77	C6 Val(2s)	0.956625338	-0.085008571 Hartree
78	C6 Ryd(3s)	0.000610776	1.392424481 Hartree
79	C6 Ryd(4s)	0.000037288	4.025559594 Hartree
80	C6 Val(2p)	1.044758251	-0.044319188 Hartree
81	C6 Ryd(3p)	0.002811707	0.850662586 Hartree
82	C6 Val(2p)	1.193775862	-0.048217709 Hartree
83	C6 Ryd(3p)	0.004681967	1.133722097 Hartree
84	C6 Val(2p)	1.016932340	-0.041875061 Hartree
85	C6 Ryd(3p)	0.002329785	0.747724192 Hartree
86	C6 Ryd(3d)	0.000707385	2.187264980 Hartree
87	C6 Ryd(3d)	0.000566253	2.402315200 Hartree
88	C6 Ryd(3d)	0.000551582	2.189912633 Hartree
89	C6 Ryd(3d)	0.000718373	2.187891313 Hartree
90	C6 Ryd(3d)	0.000698326	2.083596933 Hartree
91	C7 Cor(1s)	1.999996769	-10.543349959 Hartree
92	C7 Val(2s)	0.958232203	-0.093387649 Hartree
93	C7 Ryd(3s)	0.000523172	1.473283642 Hartree
94	C7 Ryd(4s)	0.000028244	3.897898355 Hartree
95	C7 Val(2p)	1.073936979	-0.052466834 Hartree
96	C7 Ryd(3p)	0.002926028	0.791048787 Hartree
97	C7 Val(2p)	1.110857826	-0.023588571 Hartree
98	C7 Ryd(3p)	0.004427233	0.934935658 Hartree
99	C7 Val(2p)	1.104841517	-0.068300853 Hartree
100	C7 Ryd(3p)	0.003006577	0.892698974 Hartree
101	C7 Ryd(3d)	0.000619013	2.234868956 Hartree
102	C7 Ryd(3d)	0.000698502	2.312982533 Hartree
103	C7 Ryd(3d)	0.000759473	2.172088675 Hartree
104	C7 Ryd(3d)	0.000626600	2.254533929 Hartree
105	C7 Ryd(3d)	0.000468432	2.029022294 Hartree
106	C8 Cor(1s)	1.999996792	-10.551126854 Hartree
107	C8 Val(2s)	0.965390974	-0.101088244 Hartree
108	C8 Ryd(3s)	0.000659537	1.290152304 Hartree
109	C8 Ryd(4s)	0.000064565	4.082275914 Hartree
110	C8 Val(2p)	1.122080449	-0.081845954 Hartree
111	C8 Ryd(3p)	0.002874035	0.954602473 Hartree
112	C8 Val(2p)	1.080205702	-0.018311807 Hartree
113	C8 Ryd(3p)	0.004256132	0.836725864 Hartree
114	C8 Val(2p)	1.091128355	-0.075692521 Hartree
115	C8 Ryd(3p)	0.002343179	0.875362577 Hartree
116	C8 Ryd(3d)	0.000746865	2.225194197 Hartree
117	C8 Ryd(3d)	0.000797378	2.247831486 Hartree
118	C8 Ryd(3d)	0.000698265	2.235701690 Hartree
119	C8 Ryd(3d)	0.000512012	2.253750436 Hartree
120	C8 Ryd(3d)	0.000533122	2.037835242 Hartree
121	H9 Val(1s)	0.748488186	0.128628421 Hartree
122	H9 Ryd(2s)	0.000853314	0.638691174 Hartree
123	H10 Val(1s)	0.751589638	0.142907454 Hartree
124	H10 Ryd(2s)	0.000652162	0.627715786 Hartree
125	H11 Val(1s)	0.732074967	0.162630464 Hartree
126	H11 Ryd(2s)	0.001315176	0.701792094 Hartree
127	C12 Cor(1s)	1.999993652	-10.573208789 Hartree
128	C12 Val(2s)	1.007249154	-0.156050617 Hartree
129	C12 Ryd(3s)	0.000967584	1.538614911 Hartree
130	C12 Ryd(4s)	0.000041123	4.408493078 Hartree
131	C12 Val(2p)	0.871828561	-0.023496444 Hartree
132	C12 Ryd(3p)	0.002791009	0.635530474 Hartree
133	C12 Val(2p)	1.278569812	-0.111494569 Hartree
134	C12 Ryd(3p)	0.008911915	1.089278666 Hartree
135	C12 Val(2p)	1.097372953	-0.071856392 Hartree
136	C12 Ryd(3p)	0.002837271	0.767326083 Hartree
137	C12 Ryd(3d)	0.000252264	2.155505887 Hartree
138	C12 Ryd(3d)	0.001014478	2.312327539 Hartree
139	C12 Ryd(3d)	0.001174480	2.213137451 Hartree
140	C12 Ryd(3d)	0.001482404	2.293464211 Hartree
141	C12 Ryd(3d)	0.000881347	2.048188228 Hartree
142	N13 Cor(1s)	1.999999643	-14.778942873 Hartree
143	N13 Val(2s)	1.202469474	-0.418196166 Hartree
144	N13 Ryd(3s)	0.001105621	1.701214512 Hartree
145	N13 Ryd(4s)	0.000033058	4.137675091 Hartree
146	N13 Val(2p)	1.436836542	-0.242388928 Hartree
147	N13 Ryd(3p)	0.003511102	1.246575441 Hartree
148	N13 Val(2p)	1.304522406	-0.220623082 Hartree
149	N13 Ryd(3p)	0.001016413	1.403507522 Hartree
150	N13 Val(2p)	1.555829852	-0.260910299 Hartree
151	N13 Ryd(3p)	0.004629840	1.163509984 Hartree
152	N13 Ryd(3d)	0.000536160	2.228065051 Hartree
153	N13 Ryd(3d)	0.000881424	2.247440673 Hartree
154	N13 Ryd(3d)	0.000863672	2.353181629 Hartree
155	N13 Ryd(3d)	0.000906346	2.444966479 Hartree
156	N13 Ryd(3d)	0.000752064	2.102401667 Hartree
157	C14 Cor(1s)	1.999995289	-10.584311251 Hartree
158	C14 Val(2s)	0.836540263	-0.053276556 Hartree
159	C14 Ryd(3s)	0.001338148	1.195640147 Hartree
160	C14 Ryd(4s)	0.000073558	4.404518768 Hartree
161	C14 Val(2p)	1.035937580	-0.081997495 Hartree
162	C14 Ryd(3p)	0.003798880	0.891198985 Hartree
163	C14 Val(2p)	0.905611243	0.003551117 Hartree
164	C14 Ryd(3p)	0.004838992	1.176681719 Hartree
165	C14 Val(2p)	1.076633656	-0.032829484 Hartree
166	C14 Ryd(3p)	0.004541227	1.011871169 Hartree
167	C14 Ryd(3d)	0.000735118	2.294827423 Hartree
168	C14 Ryd(3d)	0.000570821	2.277839100 Hartree
169	C14 Ryd(3d)	0.001018133	2.441218540 Hartree
170	C14 Ryd(3d)	0.000654203	2.256267078 Hartree
171	C14 Ryd(3d)	0.000747146	2.288786685 Hartree
172	C15 Cor(1s)	1.999996348	-10.552428050 Hartree
173	C15 Val(2s)	0.959610328	-0.095029369 Hartree
174	C15 Ryd(3s)	0.000869262	1.239011945 Hartree
175	C15 Ryd(4s)	0.000066648	4.256834106 Hartree
176	C15 Val(2p)	1.052683392	-0.091966351 Hartree
177	C15 Ryd(3p)	0.002059200	0.892033633 Hartree
178	C15 Val(2p)	1.098904913	-0.034635377 Hartree
179	C15 Ryd(3p)	0.003726288	0.927419106 Hartree
180	C15 Val(2p)	1.111661751	-0.046582959 Hartree
181	C15 Ryd(3p)	0.003960734	0.906801518 Hartree
182	C15 Ryd(3d)	0.000704514	2.149654376 Hartree
183	C15 Ryd(3d)	0.000705639	2.174805304 Hartree
184	C15 Ryd(3d)	0.000694788	2.327754947 Hartree
185	C15 Ryd(3d)	0.000508538	2.168515647 Hartree
186	C15 Ryd(3d)	0.000605294	2.229237776 Hartree
187	C16 Cor(1s)	1.999996860	-10.550944000 Hartree
188	C16 Val(2s)	0.951843946	-0.091631632 Hartree
189	C16 Ryd(3s)	0.000571219	1.373449930 Hartree
190	C16 Ryd(4s)	0.000047039	3.990109236 Hartree
191	C16 Val(2p)	1.031886772	-0.081000084 Hartree
192	C16 Ryd(3p)	0.001629611	0.735187574 Hartree
193	C16 Val(2p)	1.074987183	-0.022480079 Hartree
194	C16 Ryd(3p)	0.003398308	0.835518054 Hartree
195	C16 Val(2p)	1.159855903	-0.061624174 Hartree
196	C16 Ryd(3p)	0.004374275	1.068295002 Hartree
197	C16 Ryd(3d)	0.000541439	2.210738126 Hartree
198	C16 Ryd(3d)	0.000587124	2.132932942 Hartree
199	C16 Ryd(3d)	0.000761515	2.286124158 Hartree
200	C16 Ryd(3d)	0.000574598	2.210736592 Hartree
201	C16 Ryd(3d)	0.000695124	2.154993241 Hartree
202	C17 Cor(1s)	1.999997036	-10.561341232 Hartree
203	C17 Val(2s)	0.888065554	-0.074232576 Hartree
204	C17 Ryd(3s)	0.000287398	1.065425414 Hartree
205	C17 Ryd(4s)	0.000055461	4.315900971 Hartree
206	C17 Val(2p)	1.011440535	-0.074642856 Hartree
207	C17 Ryd(3p)	0.002232255	0.822363889 Hartree
208	C17 Val(2p)	1.054328771	-0.031155081 Hartree
209	C17 Ryd(3p)	0.003951099	1.174560069 Hartree
210	C17 Val(2p)	1.069067940	-0.025090848 Hartree
211	C17 Ryd(3p)	0.003214712	0.927030654 Hartree
212	C17 Ryd(3d)	0.000558162	2.170583291 Hartree
213	C17 Ryd(3d)	0.000556941	2.237011030 Hartree
214	C17 Ryd(3d)	0.000685512	2.368103786 Hartree
215	C17 Ryd(3d)	0.000514109	2.148510137 Hartree
216	C17 Ryd(3d)	0.000572461	2.266973180 Hartree
217	C18 Cor(1s)	1.999996870	-10.551209986 Hartree
218	C18 Val(2s)	0.952665793	-0.092330567 Hartree
219	C18 Ryd(3s)	0.000521802	1.413656614 Hartree
220	C18 Ryd(4s)	0.000043399	3.945763889 Hartree
221	C18 Val(2p)	1.060821204	-0.093217719 Hartree
222	C18 Ryd(3p)	0.001897540	0.821449322 Hartree
223	C18 Val(2p)	1.093407810	-0.029939721 Hartree
224	C18 Ryd(3p)	0.003526681	0.892908239 Hartree
225	C18 Val(2p)	1.113186623	-0.042165312 Hartree
226	C18 Ryd(3p)	0.003824316	0.919302772 Hartree
227	C18 Ryd(3d)	0.000659043	2.135329516 Hartree
228	C18 Ryd(3d)	0.000697336	2.145508993 Hartree
229	C18 Ryd(3d)	0.000724975	2.334236040 Hartree
230	C18 Ryd(3d)	0.000506933	2.164231562 Hartree
231	C18 Ryd(3d)	0.000582508	2.208633639 Hartree
232	C19 Cor(1s)	1.999996748	-10.552360802 Hartree
233	C19 Val(2s)	0.957896655	-0.094006715 Hartree
234	C19 Ryd(3s)	0.000810377	1.241091856 Hartree
235	C19 Ryd(4s)	0.000065287	4.151047287 Hartree
236	C19 Val(2p)	1.013029859	-0.080812471 Hartree
237	C19 Ryd(3p)	0.001699782	0.734393838 Hartree
238	C19 Val(2p)	1.076109192	-0.023496813 Hartree
239	C19 Ryd(3p)	0.003640413	0.850099919 Hartree
240	C19 Val(2p)	1.163930257	-0.063244159 Hartree
241	C19 Ryd(3p)	0.004391930	1.069288068 Hartree
242	C19 Ryd(3d)	0.000553294	2.201059700 Hartree
243	C19 Ryd(3d)	0.000578971	2.136561549 Hartree
244	C19 Ryd(3d)	0.000815845	2.295420549 Hartree
245	C19 Ryd(3d)	0.000577245	2.215372086 Hartree
246	C19 Ryd(3d)	0.000645535	2.178034363 Hartree
247	H20 Val(1s)	0.746187165	0.132140293 Hartree
248	H20 Ryd(2s)	0.000815412	0.627032730 Hartree
249	H21 Val(1s)	0.756356190	0.127497659 Hartree
250	H21 Ryd(2s)	0.000861014	0.632308131 Hartree
251	C22 Cor(1s)	1.999995178	-10.545590061 Hartree
252	C22 Val(2s)	1.096909860	-0.202119022 Hartree
253	C22 Ryd(3s)	0.000227863	1.398636806 Hartree
254	C22 Ryd(4s)	0.000011918	4.201735344 Hartree
255	C22 Val(2p)	1.243301326	-0.103625481 Hartree
256	C22 Ryd(3p)	0.000893468	0.672543308 Hartree
257	C22 Val(2p)	1.107312624	-0.070428458 Hartree
258	C22 Ryd(3p)	0.000869883	0.597058540 Hartree
259	C22 Val(2p)	1.251322821	-0.105056349 Hartree
260	C22 Ryd(3p)	0.002311611	0.694905854 Hartree
261	C22 Ryd(3d)	0.000568950	2.040423185 Hartree
262	C22 Ryd(3d)	0.001234849	2.175006222 Hartree
263	C22 Ryd(3d)	0.000829447	2.179201417 Hartree
264	C22 Ryd(3d)	0.000750514	2.128735577 Hartree
265	C22 Ryd(3d)	0.000446058	2.031648332 Hartree
266	H23 Val(1s)	0.746360995	0.116999608 Hartree
267	H23 Ryd(2s)	0.000750153	0.705007893 Hartree
268	H24 Val(1s)	0.751860346	0.116479162 Hartree
269	H24 Ryd(2s)	0.000702011	0.710958468 Hartree
270	H25 Val(1s)	0.754639168	0.116304415 Hartree
271	H25 Ryd(2s)	0.000672817	0.713609065 Hartree
272	H26 Val(1s)	0.754868322	0.128627759 Hartree
273	H26 Ryd(2s)	0.000871210	0.629594944 Hartree
274	H27 Val(1s)	0.742567995	0.134062581 Hartree
275	H27 Ryd(2s)	0.000806342	0.674366827 Hartree
276	C28 Cor(1s)	1.999996672	-10.642469314 Hartree
277	C28 Val(2s)	0.784484962	-0.062596914 Hartree
278	C28 Ryd(3s)	0.004656027	1.202013953 Hartree
279	C28 Ryd(4s)	0.000303359	3.746443078 Hartree
280	C28 Val(2p)	0.873904286	-0.015822589 Hartree
281	C28 Ryd(3p)	0.007454307	0.894302419 Hartree
282	C28 Val(2p)	0.747663159	0.090029351 Hartree
283	C28 Ryd(3p)	0.014515009	0.771074510 Hartree
284	C28 Val(2p)	0.824482104	-0.047213248 Hartree
285	C28 Ryd(3p)	0.003867462	0.751126198 Hartree
286	C28 Ryd(3d)	0.002331298	2.412476423 Hartree
287	C28 Ryd(3d)	0.000936582	2.316401894 Hartree
288	C28 Ryd(3d)	0.002851889	2.348287384 Hartree
289	C28 Ryd(3d)	0.002574693	2.490992212 Hartree
290	C28 Ryd(3d)	0.000861592	2.169830997 Hartree
291	C29 Cor(1s)	1.999994912	-10.537801396 Hartree
292	C29 Val(2s)	1.130940852	-0.216096312 Hartree
293	C29 Ryd(3s)	0.000330323	1.415400046 Hartree
294	C29 Ryd(4s)	0.000018109	4.275176824 Hartree
295	C29 Val(2p)	1.155060295	-0.087476809 Hartree
296	C29 Ryd(3p)	0.000917473	0.649912199 Hartree
297	C29 Val(2p)	1.275875736	-0.103472239 Hartree
298	C29 Ryd(3p)	0.001597256	0.796464808 Hartree
299	C29 Val(2p)	1.214884556	-0.098569161 Hartree
300	C29 Ryd(3p)	0.000584424	0.664844311 Hartree
301	C29 Ryd(3d)	0.000867558	2.163731072 Hartree
302	C29 Ryd(3d)	0.000869853	2.177553168 Hartree
303	C29 Ryd(3d)	0.000742458	2.075607096 Hartree
304	C29 Ryd(3d)	0.000768612	2.092490275 Hartree
305	C29 Ryd(3d)	0.000674483	2.075065141 Hartree
306	H30 Val(1s)	0.745105255	0.122161595 Hartree
307	H30 Ryd(2s)	0.000636668	0.751045349 Hartree
308	H31 Val(1s)	0.732072592	0.142445726 Hartree
309	H31 Ryd(2s)	0.000979747	0.708303236 Hartree
310	H32 Val(1s)	0.740500230	0.117053673 Hartree
311	H32 Ryd(2s)	0.000470118	0.750525990 Hartree
312	O33 Cor(1s)	1.999998548	-19.596049225 Hartree
313	O33 Val(2s)	1.694193026	-0.722826384 Hartree
314	O33 Ryd(3s)	0.000535390	1.985067665 Hartree
315	O33 Ryd(4s)	0.000072760	3.691961439 Hartree
316	O33 Val(2p)	1.693470509	-0.286475074 Hartree
317	O33 Ryd(3p)	0.001313625	1.330329357 Hartree
318	O33 Val(2p)	1.636211864	-0.300414592 Hartree
319	O33 Ryd(3p)	0.000674781	1.402531429 Hartree
320	O33 Val(2p)	1.602495737	-0.267563334 Hartree
321	O33 Ryd(3p)	0.001151878	1.205658122 Hartree
322	O33 Ryd(3d)	0.004184739	2.399419019 Hartree
323	O33 Ryd(3d)	0.000870047	2.021912540 Hartree
324	O33 Ryd(3d)	0.003432326	2.096487983 Hartree
325	O33 Ryd(3d)	0.004036927	2.287695163 Hartree
326	O33 Ryd(3d)	0.001394307	2.119807436 Hartree
327	H34 Val(1s)	0.738724792	0.137977664 Hartree
328	H34 Ryd(2s)	0.001184474	0.742395663 Hartree
329	H35 Val(1s)	0.719566338	0.152595079 Hartree
330	H35 Ryd(2s)	0.001816439	0.744731567 Hartree
331	O36 Cor(1s)	1.999998312	-19.662568881 Hartree
332	O36 Val(2s)	1.654926664	-0.810551950 Hartree
333	O36 Ryd(3s)	0.000293735	2.619194499 Hartree
334	O36 Ryd(4s)	0.000059114	3.451773203 Hartree
335	O36 Val(2p)	1.817921342	-0.379822193 Hartree
336	O36 Ryd(3p)	0.001828596	1.206081698 Hartree
337	O36 Val(2p)	1.468743697	-0.324061040 Hartree
338	O36 Ryd(3p)	0.001361062	1.399397762 Hartree
339	O36 Val(2p)	1.759170148	-0.374103776 Hartree
340	O36 Ryd(3p)	0.001511678	1.168697442 Hartree
341	O36 Ryd(3d)	0.001831708	2.199282368 Hartree
342	O36 Ryd(3d)	0.002732373	2.178704348 Hartree
343	O36 Ryd(3d)	0.001904359	2.301003648 Hartree
344	O36 Ryd(3d)	0.001323301	2.162081704 Hartree
345	O36 Ryd(3d)	0.002430491	2.030423506 Hartree
346	H37 Val(1s)	0.485268825	0.196286580 Hartree
347	H37 Ryd(2s)	0.002725581	0.738129573 Hartree
348	H38 Val(1s)	0.772883744	0.104855829 Hartree
349	H38 Ryd(2s)	0.000619480	0.654019933 Hartree
350	H39 Val(1s)	0.790628732	0.088952069 Hartree
351	H39 Ryd(2s)	0.001162764	0.706213238 Hartree
352	H40 Val(1s)	0.791281421	0.086783834 Hartree
353	H40 Ryd(2s)	0.001225694	0.696395666 Hartree

Natural Hybrid Orbitals

Display Range		- / 353
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994613	-10.602934785 Hartree
2	CR(1)O2 s(100.00%)	1.999998548	-19.669224621 Hartree
3	CR(1)C3 s(100.00%)	1.999995355	-10.598467597 Hartree
4	CR(1)C4 s(100.00%)	1.999995580	-10.605619983 Hartree
5	CR(1)C5 s(100.00%)	1.999996453	-10.548786623 Hartree
6	CR(1)C6 s(100.00%)	1.999996673	-10.542686486 Hartree
7	CR(1)C7 s(100.00%)	1.999996769	-10.543349959 Hartree
8	CR(1)C8 s(100.00%)	1.999996792	-10.551126854 Hartree
9	CR(1)C12 s(100.00%)	1.999993652	-10.573208789 Hartree
10	CR(1)N13 s(100.00%)	1.999999643	-14.778942873 Hartree
11	CR(1)C14 s(100.00%)	1.999995289	-10.584311251 Hartree
12	CR(1)C15 s(100.00%)	1.999996348	-10.552428050 Hartree
13	CR(1)C16 s(100.00%)	1.999996860	-10.550944000 Hartree
14	CR(1)C17 s(100.00%)	1.999997036	-10.561341232 Hartree
15	CR(1)C18 s(100.00%)	1.999996870	-10.551209986 Hartree
16	CR(1)C19 s(100.00%)	1.999996748	-10.552360802 Hartree
17	CR(1)C22 s(100.00%)	1.999995178	-10.545590061 Hartree
18	CR(1)C28 s(100.00%)	1.999996672	-10.642469314 Hartree
19	CR(1)C29 s(100.00%)	1.999994912	-10.537801396 Hartree
20	CR(1)O33 s(100.00%)	1.999998548	-19.596049225 Hartree
21	CR(1)O36 s(100.00%)	1.999998312	-19.662568881 Hartree
22	LP(1)O2 s(42.22%)p1.37(57.69%)d0.00(0.09%)	1.951078152	-0.590215433 Hartree
23	LP(2)O2 s(0.06%)p99.99(99.84%)d1.76(0.10%)	1.929553774	-0.391604713 Hartree
24	LP(1)N13 s(2.13%)p45.97(97.85%)d0.01(0.03%)	1.717534501	-0.289594410 Hartree
25	LP(1)O33 s(57.66%)p0.73(42.29%)d0.00(0.05%)	1.975709442	-0.616026489 Hartree
26	LP(2)O33 s(0.01%)p99.99(99.78%)d15.21(0.21%)	1.873894405	-0.302997053 Hartree
27	LP(1)O36 s(43.97%)p1.27(55.94%)d0.00(0.09%)	1.977890509	-0.600578668 Hartree
28	LP(2)O36 s(0.22%)p99.99(99.64%)d0.65(0.14%)	1.882250546	-0.384093933 Hartree
29	BD(1)C1(O2) 1s(20.43%)p3.88(79.34%)d0.01(0.22%)	0.636105409	-0.019552888 Hartree
30	BD(1)O2(C1) 2s(26.29%)p2.80(73.55%)d0.01(0.16%)	1.355273112	-0.430317342 Hartree
31	BD(1)C1(H38) 1s(26.09%)p2.83(73.82%)d0.00(0.09%)	1.227320323	-0.150292935 Hartree
32	BD(1)H38(C1) 38s(100.00%)	0.772882279	0.105688742 Hartree
33	BD(1)C1(H39) 1s(26.83%)p2.72(73.08%)d0.00(0.09%)	1.223225178	-0.155537112 Hartree
34	BD(1)H39(C1) 39s(100.00%)	0.790620746	0.090857892 Hartree
35	BD(1)C1(H40) 1s(26.73%)p2.74(73.17%)d0.00(0.09%)	1.223259981	-0.156797579 Hartree
36	BD(1)H40(C1) 40s(100.00%)	0.791272854	0.088742562 Hartree
37	BD(1)O2(C3) 2s(31.38%)p2.18(68.46%)d0.01(0.16%)	1.345970267	-0.441041677 Hartree
38	BD(1)C3(O2) 3s(24.81%)p3.02(75.04%)d0.01(0.15%)	0.669882450	0.005447654 Hartree
39	BD(1)C3(C4) 3s(35.85%)p1.79(64.10%)d0.00(0.05%)	1.003821832	-0.031144187 Hartree
40	BD(1)C4(C3) 4s(36.35%)p1.75(63.60%)d0.00(0.05%)	1.015011963	-0.035608520 Hartree
41	BD(1)C3(C8) 3s(39.12%)p1.56(60.84%)d0.00(0.04%)	1.011224461	-0.024142744 Hartree
42	BD(1)C8(C3) 8s(34.51%)p1.90(65.43%)d0.00(0.06%)	0.994833361	-0.007398650 Hartree
43	BD(2)C3(C8) 3s(0.02%)p99.99(99.95%)d1.19(0.03%)	1.068682471	-0.124201986 Hartree
44	BD(2)C8(C3) 8s(0.01%)p1.00(99.94%)d0.00(0.05%)	1.017169016	-0.109161637 Hartree
45	BD(1)C4(C5) 4s(37.94%)p1.63(62.03%)d0.00(0.04%)	1.001137527	-0.014024352 Hartree
46	BD(1)C5(C4) 5s(33.30%)p2.00(66.64%)d0.00(0.06%)	1.000034969	-0.012879415 Hartree
47	BD(2)C4(C5) 4s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.979920315	-0.111053394 Hartree
48	BD(2)C5(C4) 5s(0.02%)p99.99(99.94%)d1.72(0.04%)	1.053218230	-0.101748728 Hartree
49	BD(1)C4(O36) 4s(25.51%)p2.91(74.34%)d0.01(0.15%)	0.678372701	0.003253123 Hartree
50	BD(1)O36(C4) 36s(34.06%)p1.93(65.77%)d0.00(0.17%)	1.333198784	-0.445216330 Hartree
51	BD(1)C5(C6) 5s(35.22%)p1.84(64.74%)d0.00(0.04%)	1.020457099	-0.010410214 Hartree
52	BD(1)C6(C5) 6s(34.98%)p1.86(64.96%)d0.00(0.06%)	0.971942506	0.015019832 Hartree
53	BD(1)C5(C12) 5s(31.40%)p2.18(68.57%)d0.00(0.03%)	1.025053251	-0.063859948 Hartree
54	BD(1)C12(C5) 12s(28.22%)p2.54(71.73%)d0.00(0.05%)	0.978676619	-0.051917680 Hartree
55	BD(1)C6(C7) 6s(35.60%)p1.81(64.34%)d0.00(0.06%)	0.998537731	0.003018490 Hartree
56	BD(1)C7(C6) 7s(35.60%)p1.81(64.34%)d0.00(0.06%)	0.995022979	0.004564013 Hartree
57	BD(2)C6(C7) 6s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.984010850	-0.096544292 Hartree
58	BD(2)C7(C6) 7s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.033557178	-0.103680921 Hartree
59	BD(1)C6(H11) 6s(29.36%)p2.40(70.58%)d0.00(0.06%)	1.262390073	-0.123132210 Hartree
60	BD(1)H11(C6) 11s(100.00%)	0.732068597	0.164341028 Hartree
61	BD(1)C7(C8) 7s(34.86%)p1.87(65.08%)d0.00(0.06%)	0.981404926	0.002588579 Hartree
62	BD(1)C8(C7) 8s(36.13%)p1.77(63.81%)d0.00(0.05%)	1.008419833	-0.007821931 Hartree
63	BD(1)C7(H10) 7s(29.48%)p2.39(70.46%)d0.00(0.06%)	1.243302703	-0.123502565 Hartree
64	BD(1)H10(C7) 10s(100.00%)	0.751587867	0.143781039 Hartree
65	BD(1)C8(H9) 8s(29.28%)p2.41(70.66%)d0.00(0.06%)	1.243303576	-0.134389109 Hartree
66	BD(1)H9(C8) 9s(100.00%)	0.748485897	0.129629378 Hartree
67	BD(1)C12(N13) 12s(21.94%)p3.55(77.95%)d0.01(0.11%)	0.752852363	-0.004117920 Hartree
68	BD(1)N13(C12) 13s(30.14%)p2.32(69.81%)d0.00(0.04%)	1.253717477	-0.283704269 Hartree
69	BD(1)C12(H34) 12s(24.90%)p3.01(75.02%)d0.00(0.08%)	1.256683069	-0.138126775 Hartree
70	BD(1)H34(C12) 34s(100.00%)	0.738721255	0.139318670 Hartree
71	BD(1)C12(H35) 12s(24.94%)p3.01(74.99%)d0.00(0.07%)	1.274083316	-0.140319135 Hartree
72	BD(1)H35(C12) 35s(100.00%)	0.719555345	0.155026607 Hartree
73	BD(1)N13(C14) 13s(32.88%)p2.04(67.06%)d0.00(0.06%)	1.231032961	-0.269470149 Hartree
74	BD(1)C14(N13) 14s(28.00%)p2.57(71.93%)d0.00(0.08%)	0.782589376	0.011430256 Hartree
75	BD(1)N13(C28) 13s(34.75%)p1.88(65.19%)d0.00(0.07%)	1.300608878	-0.294409603 Hartree
76	BD(1)C28(N13) 28s(31.19%)p2.20(68.70%)d0.00(0.11%)	0.768050900	0.051455495 Hartree
77	BD(1)C14(C15) 14s(35.91%)p1.78(64.05%)d0.00(0.04%)	1.014847444	-0.024027879 Hartree
78	BD(1)C15(C14) 15s(34.98%)p1.86(64.96%)d0.00(0.06%)	0.988811940	-0.002306181 Hartree
79	BD(1)C14(C19) 14s(35.99%)p1.78(63.97%)d0.00(0.04%)	1.016681667	-0.023221708 Hartree
80	BD(1)C19(C14) 19s(35.19%)p1.84(64.75%)d0.00(0.06%)	0.986445826	0.000529711 Hartree
81	BD(2)C14(C19) 14s(0.01%)p1.00(99.97%)d0.00(0.02%)	1.043346948	-0.117384147 Hartree
82	BD(2)C19(C14) 19s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.985055474	-0.105375210 Hartree
83	BD(1)C15(C16) 15s(35.74%)p1.80(64.20%)d0.00(0.06%)	0.998785593	-0.003832943 Hartree
84	BD(1)C16(C15) 16s(35.62%)p1.81(64.32%)d0.00(0.06%)	0.991681637	-0.001600893 Hartree
85	BD(2)C15(C16) 15s(0.01%)p1.00(99.95%)d0.00(0.05%)	0.990097728	-0.107747327 Hartree
86	BD(2)C16(C15) 16s(0.00%)p1.00(99.95%)d0.00(0.04%)	1.004428679	-0.107385040 Hartree
87	BD(1)C15(H27) 15s(29.20%)p2.42(70.73%)d0.00(0.06%)	1.250129202	-0.136621431 Hartree
88	BD(1)H27(C15) 27s(100.00%)	0.742565807	0.135048103 Hartree
89	BD(1)C16(C17) 16s(35.55%)p1.81(64.39%)d0.00(0.06%)	0.986708903	0.000852952 Hartree
90	BD(1)C17(C16) 17s(34.13%)p1.93(65.82%)d0.00(0.05%)	1.011578361	-0.014451561 Hartree
91	BD(1)C16(H26) 16s(28.76%)p2.48(71.18%)d0.00(0.06%)	1.240332420	-0.131186813 Hartree
92	BD(1)H26(C16) 26s(100.00%)	0.754865485	0.129718416 Hartree
93	BD(1)C17(C18) 17s(34.29%)p1.92(65.67%)d0.00(0.05%)	1.012062663	-0.013658454 Hartree
94	BD(1)C18(C17) 18s(35.65%)p1.80(64.29%)d0.00(0.06%)	0.986286824	0.001680928 Hartree
95	BD(2)C17(C18) 17s(0.01%)p1.00(99.95%)d0.00(0.04%)	0.983394482	-0.100092619 Hartree
96	BD(2)C18(C17) 18s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.006764339	-0.107866759 Hartree
97	BD(1)C17(C22) 17s(31.52%)p2.17(68.45%)d0.00(0.03%)	1.017993389	-0.069792527 Hartree
98	BD(1)C22(C17) 22s(28.75%)p2.48(71.20%)d0.00(0.05%)	0.980686370	-0.055102010 Hartree
99	BD(1)C18(C19) 18s(35.52%)p1.81(64.42%)d0.00(0.06%)	0.992583366	-0.002995883 Hartree
100	BD(1)C19(C18) 19s(35.66%)p1.80(64.29%)d0.00(0.06%)	0.997607107	-0.003708793 Hartree
101	BD(1)C18(H21) 18s(28.76%)p2.47(71.18%)d0.00(0.07%)	1.239058749	-0.131152765 Hartree
102	BD(1)H21(C18) 21s(100.00%)	0.756353341	0.128591177 Hartree
103	BD(1)C19(H20) 19s(29.09%)p2.44(70.85%)d0.00(0.06%)	1.246581252	-0.134619245 Hartree
104	BD(1)H20(C19) 20s(100.00%)	0.746185041	0.133090031 Hartree
105	BD(1)C22(H23) 22s(23.44%)p3.26(76.48%)d0.00(0.08%)	1.241824904	-0.136623696 Hartree
106	BD(1)H23(C22) 23s(100.00%)	0.746360140	0.117656540 Hartree
107	BD(1)C22(H24) 22s(23.84%)p3.19(76.09%)d0.00(0.08%)	1.240940598	-0.135480622 Hartree
108	BD(1)H24(C22) 24s(100.00%)	0.751860099	0.116829394 Hartree
109	BD(1)C22(H25) 22s(23.96%)p3.17(75.96%)d0.00(0.08%)	1.239883757	-0.134793274 Hartree
110	BD(1)H25(C22) 25s(100.00%)	0.754639053	0.116541875 Hartree
111	BD(1)C28(C29) 28s(36.17%)p1.76(63.79%)d0.00(0.04%)	0.998484605	-0.080758417 Hartree
112	BD(1)C29(C28) 29s(26.53%)p2.77(73.41%)d0.00(0.06%)	1.039482229	-0.085581946 Hartree
113	BD(1)C28(O33) 28s(31.77%)p2.14(68.10%)d0.00(0.13%)	0.697490743	0.112431008 Hartree
114	BD(1)O33(C28) 33s(41.27%)p1.42(58.39%)d0.01(0.34%)	1.317707917	-0.401175564 Hartree
115	BD(2)C28(O33) 28s(0.80%)p99.99(98.89%)d0.39(0.31%)	0.772218820	-0.081450470 Hartree
116	BD(2)O33(C28) 33s(1.04%)p94.81(98.65%)d0.30(0.31%)	1.473581796	-0.256634957 Hartree
117	BD(1)C29(H30) 29s(24.83%)p3.02(75.09%)d0.00(0.08%)	1.244112097	-0.134750803 Hartree
118	BD(1)H30(C29) 30s(100.00%)	0.745104875	0.122601841 Hartree
119	BD(1)C29(H31) 29s(24.75%)p3.04(75.18%)d0.00(0.07%)	1.257857578	-0.131339332 Hartree
120	BD(1)H31(C29) 31s(100.00%)	0.732072225	0.142885791 Hartree
121	BD(1)C29(H32) 29s(23.86%)p3.19(76.06%)d0.00(0.08%)	1.240043588	-0.136180707 Hartree
122	BD(1)H32(C29) 32s(100.00%)	0.740500220	0.117122609 Hartree
123	BD(1)O36(H37) 36s(21.69%)p3.60(78.08%)d0.01(0.22%)	1.519320848	-0.460751794 Hartree
124	BD(1)H37(O36) 37s(100.00%)	0.485207526	0.204107558 Hartree
125	RY(1)C1 s(17.90%)p3.42(61.16%)d1.17(20.94%)	0.002070587	0.987732350 Hartree
126	RY(2)C1 s(1.15%)p6.65(7.62%)d79.61(91.24%)	0.001424497	1.955806778 Hartree
127	RY(3)C1 s(1.28%)p45.28(57.79%)d32.08(40.94%)	0.001154740	1.325731720 Hartree
128	RY(4)C1 s(0.25%)p99.99(98.43%)d5.30(1.32%)	0.000444564	0.652372608 Hartree
129	RY(5)C1 s(12.21%)p3.15(38.51%)d4.04(49.28%)	0.000080390	1.599041162 Hartree
130	RY(6)C1 s(50.95%)p0.44(22.63%)d0.52(26.42%)	0.000032849	1.730706754 Hartree
131	RY(7)C1 s(18.66%)p0.37(6.87%)d3.99(74.46%)	0.000010859	2.085921054 Hartree
132	RY(8)C1 s(17.03%)p0.18(3.10%)d4.69(79.87%)	0.000002419	1.870875160 Hartree
133	RY(9)C1 s(42.31%)p0.06(2.43%)d1.31(55.27%)	0.000001786	2.779824977 Hartree
134	RY(10)C1 s(38.18%)p0.05(2.06%)d1.57(59.76%)	0.000000623	2.813319354 Hartree
135	RY(1)O2 s(0.09%)p99.99(98.48%)d15.08(1.42%)	0.003470185	1.245297521 Hartree
136	RY(2)O2 s(20.51%)p3.19(65.44%)d0.69(14.05%)	0.002140237	1.237958684 Hartree
137	RY(3)O2 s(27.82%)p1.79(49.77%)d0.81(22.41%)	0.000384859	1.942129142 Hartree
138	RY(4)O2 s(35.63%)p0.85(30.27%)d0.96(34.11%)	0.000132375	2.166503897 Hartree
139	RY(5)O2 s(19.07%)p0.20(3.81%)d4.05(77.12%)	0.000108772	2.254359239 Hartree
140	RY(6)O2 s(14.14%)p2.00(28.24%)d4.07(57.62%)	0.000053760	2.101397537 Hartree
141	RY(7)O2 s(4.20%)p1.47(6.17%)d21.35(89.63%)	0.000029927	2.295170327 Hartree
142	RY(8)O2 s(7.34%)p0.62(4.56%)d12.00(88.10%)	0.000012744	2.134478841 Hartree
143	RY(9)O2 s(65.45%)p0.13(8.69%)d0.40(25.86%)	0.000009988	3.352112938 Hartree
144	RY(10)O2 s(5.80%)p0.87(5.03%)d15.38(89.17%)	0.000001914	2.121451748 Hartree
145	RY(1)C3 s(1.21%)p76.38(92.28%)d5.39(6.52%)	0.005223894	1.206798767 Hartree
146	RY(2)C3 s(0.23%)p99.99(91.11%)d38.52(8.67%)	0.004025983	1.119132339 Hartree
147	RY(3)C3 s(9.75%)p8.66(84.45%)d0.60(5.80%)	0.002480022	0.960143870 Hartree
148	RY(4)C3 s(1.36%)p2.39(3.24%)d70.36(95.40%)	0.001393187	2.405291817 Hartree
149	RY(5)C3 s(35.25%)p0.35(12.50%)d1.48(52.25%)	0.000949404	1.787609394 Hartree
150	RY(6)C3 s(4.91%)p0.13(0.64%)d19.25(94.45%)	0.000707668	1.942838673 Hartree
151	RY(7)C3 s(44.56%)p0.05(2.27%)d1.19(53.17%)	0.000486447	1.674688673 Hartree
152	RY(8)C3 s(18.49%)p0.59(10.94%)d3.82(70.57%)	0.000161225	2.343846626 Hartree
153	RY(9)C3 s(84.09%)p0.03(2.20%)d0.16(13.71%)	0.000063777	3.993142858 Hartree
154	RY(10)C3 s(0.36%)p1.25(0.45%)d99.99(99.19%)	0.000005690	2.391519558 Hartree
155	RY(1)C4 s(3.29%)p28.87(95.02%)d0.51(1.69%)	0.006656577	1.055107191 Hartree
156	RY(2)C4 s(0.37%)p99.99(91.78%)d21.18(7.84%)	0.003456150	1.147573555 Hartree
157	RY(3)C4 s(0.28%)p13.11(3.66%)d99.99(96.06%)	0.002264684	1.993736823 Hartree
158	RY(4)C4 s(40.86%)p0.06(2.61%)d1.38(56.53%)	0.001355450	2.003034548 Hartree
159	RY(5)C4 s(0.09%)p22.71(1.94%)d99.99(97.97%)	0.000685843	1.986502070 Hartree
160	RY(6)C4 s(2.02%)p37.13(74.89%)d11.45(23.10%)	0.000586186	1.151091150 Hartree
161	RY(7)C4 s(20.33%)p1.24(25.12%)d2.68(54.55%)	0.000536958	1.826343826 Hartree
162	RY(8)C4 s(49.29%)p0.07(3.22%)d0.96(47.48%)	0.000175595	2.181786947 Hartree
163	RY(9)C4 s(82.63%)p0.02(1.61%)d0.19(15.75%)	0.000066405	3.914896566 Hartree
164	RY(10)C4 s(1.04%)p0.20(0.21%)d94.58(98.75%)	0.000010629	2.425066248 Hartree
165	RY(1)C5 s(0.82%)p99.99(93.99%)d6.30(5.19%)	0.004359441	1.327238512 Hartree
166	RY(2)C5 s(0.33%)p99.99(95.12%)d13.75(4.55%)	0.003855604	1.229005187 Hartree
167	RY(3)C5 s(7.77%)p11.52(89.55%)d0.34(2.68%)	0.002324807	0.900285298 Hartree
168	RY(4)C5 s(87.37%)p0.09(8.08%)d0.05(4.55%)	0.000613081	1.217729940 Hartree
169	RY(5)C5 s(3.02%)p0.11(0.34%)d31.97(96.64%)	0.000592391	1.978607723 Hartree
170	RY(6)C5 s(0.42%)p9.13(3.83%)d99.99(95.75%)	0.000177885	2.313371913 Hartree
171	RY(7)C5 s(0.24%)p13.28(3.14%)d99.99(96.63%)	0.000145610	2.103786292 Hartree
172	RY(8)C5 s(65.81%)p0.03(1.85%)d0.49(32.34%)	0.000056027	3.673332478 Hartree
173	RY(9)C5 s(29.71%)p0.13(3.78%)d2.24(66.51%)	0.000030834	2.928102049 Hartree
174	RY(10)C5 s(4.56%)p0.10(0.44%)d20.83(95.00%)	0.000010829	2.431526171 Hartree
175	RY(1)C6 s(0.09%)p99.99(94.01%)d65.47(5.90%)	0.004709589	1.320120422 Hartree
176	RY(2)C6 s(0.41%)p99.99(97.93%)d4.02(1.66%)	0.002644893	0.836473374 Hartree
177	RY(3)C6 s(0.00%)p1.00(13.90%)d6.19(86.10%)	0.000711807	1.819163665 Hartree
178	RY(4)C6 s(0.19%)p99.99(81.15%)d99.99(18.67%)	0.000565340	0.929321968 Hartree
179	RY(5)C6 s(76.79%)p0.02(1.36%)d0.28(21.86%)	0.000151759	1.412001918 Hartree
180	RY(6)C6 s(20.67%)p0.03(0.61%)d3.81(78.72%)	0.000079967	2.177001025 Hartree
181	RY(7)C6 s(92.88%)p0.00(0.30%)d0.07(6.82%)	0.000029794	4.017630114 Hartree
182	RY(8)C6 s(5.41%)p1.07(5.76%)d16.41(88.82%)	0.000017500	2.392923288 Hartree
183	RY(9)C6 s(1.67%)p3.07(5.11%)d55.89(93.22%)	0.000009099	1.889753539 Hartree
184	RY(10)C6 s(1.95%)p0.02(0.04%)d50.34(98.01%)	0.000004322	2.388902350 Hartree
185	RY(1)C7 s(0.18%)p99.99(92.75%)d38.35(7.06%)	0.004532894	1.322502229 Hartree
186	RY(2)C7 s(0.13%)p99.99(99.18%)d5.14(0.69%)	0.002584880	0.754605326 Hartree
187	RY(3)C7 s(0.41%)p99.99(56.89%)d99.99(42.70%)	0.000652959	1.230420929 Hartree
188	RY(4)C7 s(0.13%)p99.99(36.36%)d99.99(63.51%)	0.000616057	1.507194139 Hartree
189	RY(5)C7 s(91.92%)p0.01(0.50%)d0.08(7.58%)	0.000133625	1.451892493 Hartree
190	RY(6)C7 s(6.30%)p0.09(0.56%)d14.79(93.14%)	0.000104796	2.386453887 Hartree
191	RY(7)C7 s(98.48%)p0.00(0.01%)d0.02(1.50%)	0.000025439	3.900702955 Hartree
192	RY(8)C7 s(1.24%)p5.82(7.22%)d73.72(91.54%)	0.000006892	2.250396046 Hartree
193	RY(9)C7 s(0.98%)p0.76(0.75%)d99.94(98.27%)	0.000004956	2.303234953 Hartree
194	RY(10)C7 s(0.29%)p20.79(5.93%)d99.99(93.79%)	0.000001515	1.868245834 Hartree
195	RY(1)C8 s(0.09%)p99.99(93.98%)d64.06(5.92%)	0.003983025	1.293529899 Hartree
196	RY(2)C8 s(0.23%)p99.99(97.97%)d7.79(1.80%)	0.002760775	0.821439406 Hartree
197	RY(3)C8 s(1.80%)p12.50(22.53%)d41.96(75.66%)	0.000831391	1.674891710 Hartree
198	RY(4)C8 s(0.41%)p99.99(72.97%)d64.84(26.62%)	0.000525290	1.016775724 Hartree
199	RY(5)C8 s(87.37%)p0.00(0.30%)d0.14(12.33%)	0.000323276	1.257299458 Hartree
200	RY(6)C8 s(8.46%)p0.08(0.69%)d10.74(90.85%)	0.000072255	2.318740792 Hartree
201	RY(7)C8 s(90.65%)p0.01(0.46%)d0.10(8.89%)	0.000038917	4.087214353 Hartree
202	RY(8)C8 s(7.56%)p0.74(5.62%)d11.48(86.82%)	0.000015661	2.218434511 Hartree
203	RY(9)C8 s(2.75%)p2.05(5.62%)d33.36(91.63%)	0.000011166	1.960854677 Hartree
204	RY(10)C8 s(0.74%)p0.02(0.02%)d99.99(99.24%)	0.000003027	2.372084453 Hartree
205	RY(1)H9 s(100.00%)	0.000855603	0.637690218 Hartree
206	RY(1)H10 s(100.00%)	0.000653933	0.626842202 Hartree
207	RY(1)H11 s(100.00%)	0.001321546	0.700081530 Hartree
208	RY(1)C12 s(0.17%)p99.99(98.12%)d10.00(1.71%)	0.008279845	1.195606706 Hartree
209	RY(2)C12 s(1.27%)p50.33(63.70%)d27.68(35.03%)	0.001986006	1.227160786 Hartree
210	RY(3)C12 s(14.11%)p5.23(73.84%)d0.85(12.05%)	0.001361988	0.931498034 Hartree
211	RY(4)C12 s(41.03%)p0.80(33.03%)d0.63(25.94%)	0.000814741	1.464570497 Hartree
212	RY(5)C12 s(2.06%)p1.44(2.96%)d46.15(94.98%)	0.000238756	2.248329978 Hartree
213	RY(6)C12 s(10.96%)p0.45(4.97%)d7.67(84.07%)	0.000183472	2.025863691 Hartree
214	RY(7)C12 s(15.63%)p0.82(12.88%)d4.58(71.49%)	0.000102853	2.028996646 Hartree
215	RY(8)C12 s(1.23%)p3.52(4.35%)d76.56(94.42%)	0.000065635	2.177585765 Hartree
216	RY(9)C12 s(54.31%)p0.08(4.41%)d0.76(41.27%)	0.000037638	2.768580439 Hartree
217	RY(10)C12 s(59.24%)p0.03(2.05%)d0.65(38.71%)	0.000008055	3.365257475 Hartree
218	RY(1)N13 s(0.11%)p99.99(98.82%)d9.72(1.07%)	0.006790599	1.081009080 Hartree
219	RY(2)N13 s(32.09%)p2.00(64.26%)d0.11(3.65%)	0.001609120	1.578259460 Hartree
220	RY(3)N13 s(35.73%)p0.93(33.08%)d0.87(31.18%)	0.000945822	1.939703411 Hartree
221	RY(4)N13 s(22.81%)p2.13(48.49%)d1.26(28.70%)	0.000710228	1.825775410 Hartree
222	RY(5)N13 s(1.32%)p16.27(21.40%)d58.77(77.28%)	0.000434840	2.019417813 Hartree
223	RY(6)N13 s(2.63%)p0.30(0.80%)d36.79(96.57%)	0.000250253	2.045459331 Hartree
224	RY(7)N13 s(2.41%)p2.20(5.29%)d38.37(92.31%)	0.000156428	2.144522946 Hartree
225	RY(8)N13 s(5.96%)p4.37(26.06%)d11.41(67.98%)	0.000062346	2.055667294 Hartree
226	RY(9)N13 s(82.41%)p0.02(1.37%)d0.20(16.22%)	0.000022448	3.895938060 Hartree
227	RY(10)N13 s(14.65%)p0.04(0.52%)d5.79(84.83%)	0.000018073	2.437845200 Hartree
228	RY(1)C14 s(0.92%)p99.99(92.04%)d7.68(7.05%)	0.004851340	1.335507231 Hartree
229	RY(2)C14 s(0.14%)p99.99(97.45%)d17.71(2.41%)	0.004131531	0.964922085 Hartree
230	RY(3)C14 s(2.23%)p43.10(96.30%)d0.66(1.47%)	0.003210214	0.983696785 Hartree
231	RY(4)C14 s(83.27%)p0.05(4.01%)d0.15(12.72%)	0.001290728	1.359975089 Hartree
232	RY(5)C14 s(11.98%)p0.03(0.41%)d7.31(87.61%)	0.001033126	2.345004658 Hartree
233	RY(6)C14 s(0.21%)p0.41(0.09%)d99.99(99.70%)	0.000701833	1.993399739 Hartree
234	RY(7)C14 s(0.64%)p4.13(2.64%)d99.99(96.72%)	0.000184144	2.110185016 Hartree
235	RY(8)C14 s(33.95%)p0.14(4.65%)d1.81(61.40%)	0.000101507	3.031034092 Hartree
236	RY(9)C14 s(60.19%)p0.04(2.44%)d0.62(37.36%)	0.000049005	3.558464920 Hartree
237	RY(10)C14 s(6.56%)p0.01(0.06%)d14.23(93.38%)	0.000020106	2.545311059 Hartree
238	RY(1)C15 s(0.08%)p99.99(93.94%)d76.76(5.99%)	0.004289048	1.295337610 Hartree
239	RY(2)C15 s(0.01%)p99.99(99.24%)d50.36(0.74%)	0.002533404	0.802403786 Hartree
240	RY(3)C15 s(7.16%)p11.78(84.35%)d1.19(8.49%)	0.000877117	0.885746246 Hartree
241	RY(4)C15 s(1.38%)p3.89(5.38%)d67.46(93.24%)	0.000617486	1.921099716 Hartree
242	RY(5)C15 s(83.80%)p0.11(9.06%)d0.09(7.14%)	0.000431770	1.209976861 Hartree
243	RY(6)C15 s(6.39%)p0.15(0.98%)d14.51(92.63%)	0.000088001	2.326045629 Hartree
244	RY(7)C15 s(77.47%)p0.00(0.27%)d0.29(22.26%)	0.000039860	3.785449619 Hartree
245	RY(8)C15 s(12.93%)p0.15(1.91%)d6.59(85.16%)	0.000030008	2.189558641 Hartree
246	RY(9)C15 s(5.99%)p0.83(4.98%)d14.85(89.03%)	0.000021015	2.385885552 Hartree
247	RY(10)C15 s(4.85%)p0.01(0.06%)d19.61(95.09%)	0.000009116	2.452858525 Hartree
248	RY(1)C16 s(0.04%)p99.99(93.14%)d99.99(6.82%)	0.004745781	1.305506968 Hartree
249	RY(2)C16 s(0.13%)p99.99(98.02%)d14.57(1.85%)	0.002387148	0.804220451 Hartree
250	RY(3)C16 s(0.20%)p99.99(25.15%)d99.99(74.65%)	0.000614235	1.657703165 Hartree
251	RY(4)C16 s(0.16%)p99.99(69.57%)d99.99(30.27%)	0.000526247	1.057607106 Hartree
252	RY(5)C16 s(82.80%)p0.01(0.58%)d0.20(16.63%)	0.000214735	1.308282908 Hartree
253	RY(6)C16 s(17.03%)p0.08(1.39%)d4.79(81.59%)	0.000068862	2.189237274 Hartree
254	RY(7)C16 s(90.10%)p0.01(0.74%)d0.10(9.16%)	0.000031170	4.009103826 Hartree
255	RY(8)C16 s(7.70%)p0.71(5.48%)d11.27(86.82%)	0.000007936	2.344680347 Hartree
256	RY(9)C16 s(0.59%)p10.20(5.98%)d99.99(93.43%)	0.000004494	1.949821706 Hartree
257	RY(10)C16 s(1.33%)p0.09(0.12%)d74.30(98.56%)	0.000001810	2.354504927 Hartree
258	RY(1)C17 s(2.82%)p32.16(90.63%)d2.33(6.55%)	0.004341899	1.355527587 Hartree
259	RY(2)C17 s(0.02%)p99.99(96.24%)d99.99(3.74%)	0.003096835	1.019173623 Hartree
260	RY(3)C17 s(1.08%)p82.58(89.06%)d9.15(9.87%)	0.001803258	0.863489367 Hartree
261	RY(4)C17 s(0.00%)p1.00(0.29%)d99.99(99.71%)	0.000651212	1.980968476 Hartree
262	RY(5)C17 s(3.45%)p1.12(3.85%)d26.88(92.70%)	0.000246840	2.363316838 Hartree
263	RY(6)C17 s(70.75%)p0.03(2.15%)d0.38(27.10%)	0.000158707	1.540957983 Hartree
264	RY(7)C17 s(2.40%)p3.50(8.41%)d37.17(89.19%)	0.000137232	1.847482709 Hartree
265	RY(8)C17 s(93.07%)p0.01(1.20%)d0.06(5.73%)	0.000052584	3.854207114 Hartree
266	RY(9)C17 s(24.50%)p0.30(7.39%)d2.78(68.11%)	0.000011770	2.285862354 Hartree
267	RY(10)C17 s(1.97%)p0.45(0.90%)d49.29(97.13%)	0.000001676	2.378350172 Hartree
268	RY(1)C18 s(0.04%)p99.99(93.01%)d99.99(6.95%)	0.004641783	1.306147814 Hartree
269	RY(2)C18 s(0.05%)p99.99(98.27%)d30.74(1.67%)	0.002296594	0.798018700 Hartree
270	RY(3)C18 s(0.23%)p36.74(8.60%)d99.99(91.16%)	0.000613870	1.874916817 Hartree
271	RY(4)C18 s(0.10%)p99.99(85.60%)d99.99(14.31%)	0.000520192	0.840218680 Hartree
272	RY(5)C18 s(79.14%)p0.01(0.72%)d0.25(20.14%)	0.000182410	1.343184044 Hartree
273	RY(6)C18 s(19.61%)p0.07(1.33%)d4.03(79.06%)	0.000076134	2.146906835 Hartree
274	RY(7)C18 s(95.35%)p0.00(0.36%)d0.05(4.29%)	0.000028282	4.121851982 Hartree
275	RY(8)C18 s(3.94%)p1.50(5.89%)d22.88(90.16%)	0.000007050	2.275533694 Hartree
276	RY(9)C18 s(0.54%)p11.56(6.20%)d99.99(93.26%)	0.000004391	1.912840050 Hartree
277	RY(10)C18 s(1.07%)p0.16(0.17%)d92.41(98.76%)	0.000001978	2.344083133 Hartree
278	RY(1)C19 s(0.08%)p99.99(94.32%)d69.20(5.60%)	0.004552920	1.302329922 Hartree
279	RY(2)C19 s(0.02%)p99.99(98.90%)d45.31(1.08%)	0.002577617	0.777514277 Hartree
280	RY(3)C19 s(3.25%)p17.33(56.32%)d12.44(40.43%)	0.000843615	1.219096468 Hartree
281	RY(4)C19 s(15.38%)p1.69(25.98%)d3.81(58.64%)	0.000518665	1.518935494 Hartree
282	RY(5)C19 s(73.96%)p0.18(13.53%)d0.17(12.51%)	0.000406076	1.179543642 Hartree
283	RY(6)C19 s(5.02%)p0.31(1.56%)d18.60(93.42%)	0.000090447	2.326282165 Hartree
284	RY(7)C19 s(97.68%)p0.00(0.21%)d0.02(2.11%)	0.000039329	4.192621274 Hartree
285	RY(8)C19 s(2.77%)p1.83(5.06%)d33.32(92.17%)	0.000014682	2.264866680 Hartree
286	RY(9)C19 s(0.13%)p29.95(3.87%)d99.99(96.00%)	0.000007645	1.870776725 Hartree
287	RY(10)C19 s(1.77%)p0.23(0.41%)d55.21(97.82%)	0.000003987	2.402015948 Hartree
288	RY(1)H20 s(100.00%)	0.000817536	0.626082992 Hartree
289	RY(1)H21 s(100.00%)	0.000863863	0.631214614 Hartree
290	RY(1)C22 s(0.00%)p1.00(94.87%)d0.05(5.13%)	0.002730371	0.795462703 Hartree
291	RY(2)C22 s(0.06%)p99.99(49.11%)d99.99(50.83%)	0.000634820	1.427758798 Hartree
292	RY(3)C22 s(24.08%)p3.08(74.28%)d0.07(1.64%)	0.000235414	0.771786942 Hartree
293	RY(4)C22 s(23.14%)p1.21(27.96%)d2.11(48.89%)	0.000022730	2.163790855 Hartree
294	RY(5)C22 s(37.44%)p0.56(21.00%)d1.11(41.56%)	0.000011748	1.694891682 Hartree
295	RY(6)C22 s(28.60%)p0.28(8.06%)d2.21(63.34%)	0.000009841	1.982527990 Hartree
296	RY(7)C22 s(39.89%)p0.51(20.38%)d1.00(39.73%)	0.000006056	2.249542187 Hartree
297	RY(8)C22 s(4.54%)p0.79(3.60%)d20.24(91.86%)	0.000001957	2.054662410 Hartree
298	RY(9)C22 s(38.82%)p0.02(0.80%)d1.56(60.38%)	0.000002337	2.874785885 Hartree
299	RY(10)C22 s(3.43%)p0.06(0.21%)d28.09(96.36%)	0.000000291	2.085455424 Hartree
300	RY(1)H23 s(100.00%)	0.000751008	0.704350961 Hartree
301	RY(1)H24 s(100.00%)	0.000702257	0.710608236 Hartree
302	RY(1)H25 s(100.00%)	0.000672932	0.713371605 Hartree
303	RY(1)H26 s(100.00%)	0.000874047	0.628504286 Hartree
304	RY(1)H27 s(100.00%)	0.000808529	0.673381304 Hartree
305	RY(1)C28 s(13.58%)p6.34(86.15%)d0.02(0.27%)	0.017240682	0.856054498 Hartree
306	RY(2)C28 s(2.54%)p23.43(59.42%)d15.00(38.05%)	0.007684759	1.497483779 Hartree
307	RY(3)C28 s(0.06%)p99.99(17.32%)d99.99(82.62%)	0.004523017	1.925343216 Hartree
308	RY(4)C28 s(14.03%)p2.83(39.69%)d3.30(46.28%)	0.002138131	1.774214235 Hartree
309	RY(5)C28 s(1.53%)p43.73(66.95%)d20.59(31.52%)	0.001419497	1.171151944 Hartree
310	RY(6)C28 s(45.69%)p0.21(9.68%)d0.98(44.63%)	0.000934748	1.653540677 Hartree
311	RY(7)C28 s(30.30%)p0.15(4.52%)d2.15(65.17%)	0.000380324	2.197583222 Hartree
312	RY(8)C28 s(11.17%)p1.13(12.57%)d6.83(76.26%)	0.000167848	1.894499409 Hartree
313	RY(9)C28 s(80.44%)p0.05(4.00%)d0.19(15.56%)	0.000148251	3.743340469 Hartree
314	RY(10)C28 s(0.73%)p0.29(0.21%)d99.99(99.05%)	0.000004406	2.352456603 Hartree
315	RY(1)C29 s(0.14%)p99.99(95.71%)d28.85(4.15%)	0.001303746	0.860806623 Hartree
316	RY(2)C29 s(38.70%)p1.32(50.91%)d0.27(10.39%)	0.000711704	1.126432859 Hartree
317	RY(3)C29 s(0.21%)p99.99(68.38%)d99.99(31.41%)	0.000365586	1.178264400 Hartree
318	RY(4)C29 s(27.22%)p1.61(43.87%)d1.06(28.92%)	0.000109386	1.313692681 Hartree
319	RY(5)C29 s(11.94%)p0.25(2.98%)d7.12(85.07%)	0.000055359	2.077322315 Hartree
320	RY(6)C29 s(8.26%)p3.36(27.76%)d7.75(63.98%)	0.000051129	1.606687346 Hartree
321	RY(7)C29 s(6.69%)p0.48(3.21%)d13.47(90.11%)	0.000022259	2.093105064 Hartree
322	RY(8)C29 s(15.09%)p0.32(4.80%)d5.31(80.11%)	0.000009911	2.016287262 Hartree
323	RY(9)C29 s(91.40%)p0.02(1.88%)d0.07(6.72%)	0.000006527	3.947689256 Hartree
324	RY(10)C29 s(0.38%)p1.97(0.76%)d99.99(98.86%)	0.000000889	2.148195398 Hartree
325	RY(1)H30 s(100.00%)	0.000637047	0.750605103 Hartree
326	RY(1)H31 s(100.00%)	0.000980115	0.707863171 Hartree
327	RY(1)H32 s(100.00%)	0.000470128	0.750457054 Hartree
328	RY(1)O33 s(1.25%)p78.40(98.17%)d0.46(0.57%)	0.001900849	1.337052787 Hartree
329	RY(2)O33 s(0.24%)p99.99(97.88%)d7.68(1.88%)	0.000872826	1.161036150 Hartree
330	RY(3)O33 s(68.75%)p0.26(17.64%)d0.20(13.61%)	0.000214052	2.265322420 Hartree
331	RY(4)O33 s(25.03%)p2.85(71.22%)d0.15(3.75%)	0.000095117	1.192608191 Hartree
332	RY(5)O33 s(60.93%)p0.01(0.59%)d0.63(38.48%)	0.000035026	2.797604660 Hartree
333	RY(6)O33 s(2.90%)p1.13(3.29%)d32.33(93.81%)	0.000013241	2.194456983 Hartree
334	RY(7)O33 s(2.22%)p0.74(1.64%)d43.31(96.14%)	0.000006921	2.047420390 Hartree
335	RY(8)O33 s(14.29%)p0.21(3.05%)d5.78(82.65%)	0.000004159	2.358078823 Hartree
336	RY(9)O33 s(18.33%)p0.27(4.98%)d4.18(76.70%)	0.000001514	2.812001908 Hartree
337	RY(10)O33 s(6.06%)p0.40(2.43%)d15.09(91.50%)	0.000000651	2.374842517 Hartree
338	RY(1)H34 s(100.00%)	0.001188011	0.741054656 Hartree
339	RY(1)H35 s(100.00%)	0.001827432	0.742300039 Hartree
340	RY(1)O36 s(0.82%)p99.99(93.48%)d6.93(5.70%)	0.001757614	1.150933928 Hartree
341	RY(2)O36 s(5.15%)p17.24(88.80%)d1.17(6.05%)	0.001317978	1.287895908 Hartree
342	RY(3)O36 s(18.19%)p4.37(79.51%)d0.13(2.29%)	0.000119449	1.565332856 Hartree
343	RY(4)O36 s(73.73%)p0.30(22.05%)d0.06(4.23%)	0.000085392	1.892725421 Hartree
344	RY(5)O36 s(13.21%)p0.24(3.16%)d6.33(83.63%)	0.000047748	2.334334557 Hartree
345	RY(6)O36 s(34.43%)p0.05(1.74%)d1.85(63.83%)	0.000018402	2.661739782 Hartree
346	RY(7)O36 s(13.39%)p0.11(1.43%)d6.36(85.18%)	0.000013540	2.286478711 Hartree
347	RY(8)O36 s(10.38%)p0.77(7.98%)d7.87(81.64%)	0.000007510	2.176749235 Hartree
348	RY(9)O36 s(12.91%)p0.04(0.47%)d6.71(86.62%)	0.000004853	2.722347352 Hartree
349	RY(10)O36 s(17.85%)p0.11(1.93%)d4.49(80.22%)	0.000005096	2.640204196 Hartree
350	RY(1)H37 s(100.00%)	0.002786879	0.730308595 Hartree
351	RY(1)H38 s(100.00%)	0.000620945	0.653187021 Hartree
352	RY(1)H39 s(100.00%)	0.001170750	0.704307415 Hartree
353	RY(1)H40 s(100.00%)	0.001234261	0.694436937 Hartree

Natural Bond Orbitals

Display Range		- / 353
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	182	1.999994613	-10.602934785 Hartree
2	CR(1)O2	183	1.999998548	-19.669224621 Hartree
3	CR(1)C3	184	1.999995355	-10.598467597 Hartree
4	CR(1)C4	185	1.999995580	-10.605619983 Hartree
5	CR(1)C5	186	1.999996453	-10.548786623 Hartree
6	CR(1)C6	187	1.999996673	-10.542686486 Hartree
7	CR(1)C7	188	1.999996769	-10.543349959 Hartree
8	CR(1)C8	189	1.999996792	-10.551126854 Hartree
9	CR(1)C12	190	1.999993652	-10.573208789 Hartree
10	CR(1)N13	191	1.999999643	-14.778942873 Hartree
11	CR(1)C14	192	1.999995289	-10.584311251 Hartree
12	CR(1)C15	193	1.999996348	-10.552428050 Hartree
13	CR(1)C16	194	1.999996860	-10.550944000 Hartree
14	CR(1)C17	195	1.999997036	-10.561341232 Hartree
15	CR(1)C18	196	1.999996870	-10.551209986 Hartree
16	CR(1)C19	197	1.999996748	-10.552360802 Hartree
17	CR(1)C22	198	1.999995178	-10.545590061 Hartree
18	CR(1)C28	199	1.999996672	-10.642469314 Hartree
19	CR(1)C29	200	1.999994912	-10.537801396 Hartree
20	CR(1)O33	201	1.999998548	-19.596049225 Hartree
21	CR(1)O36	202	1.999998312	-19.662568881 Hartree
22	LP(1)O2	203	1.951078152	-0.590215433 Hartree
23	LP(2)O2	204	1.929553774	-0.391604713 Hartree
24	LP(1)N13	205	1.717534501	-0.289594410 Hartree
25	LP(1)O33	206	1.975709442	-0.616026489 Hartree
26	LP(2)O33	207	1.873894405	-0.302997053 Hartree
27	LP(1)O36	208	1.977890509	-0.600578668 Hartree
28	LP(2)O36	209	1.882250546	-0.384093933 Hartree
29	BD(1)C1-O2	210, 211	1.983861582	-0.804856628 Hartree
30	BD(1)C1-H38	212, 213	1.991871198	-0.574122985 Hartree
31	BD(1)C1-H39	214, 215	1.997112415	-0.574558736 Hartree
32	BD(1)C1-H40	216, 217	1.997772184	-0.574689888 Hartree
33	BD(1)O2-C3	218, 219	1.989622538	-0.860046331 Hartree
34	BD(1)C3-C4	220, 221	1.977576657	-0.690121964 Hartree
35	BD(1)C3-C8	222, 223	1.978762865	-0.680408796 Hartree
36	BD(2)C3-C8	224, 225	1.704291824	-0.299316788 Hartree
37	BD(1)C4-C5	226, 227	1.970386726	-0.671566355 Hartree
38	BD(2)C4-C5	228, 229	1.638715622	-0.285690266 Hartree
39	BD(1)C4-O36	230, 231	1.993565479	-0.889609023 Hartree
40	BD(1)C5-C6	232, 233	1.972815729	-0.649533338 Hartree
41	BD(1)C5-C12	234, 235	1.975989141	-0.603531301 Hartree
42	BD(1)C6-C7	236, 237	1.979832355	-0.651271239 Hartree
43	BD(2)C6-C7	238, 239	1.679163173	-0.278864979 Hartree
44	BD(1)C6-H11	240, 241	1.980833864	-0.537684671 Hartree
45	BD(1)C7-C8	242, 243	1.976143984	-0.654756753 Hartree
46	BD(1)C7-H10	244, 245	1.982935787	-0.547573550 Hartree
47	BD(1)C8-H9	246, 247	1.979736220	-0.556076560 Hartree
48	BD(1)C12-N13	248, 249	1.970988971	-0.694905647 Hartree
49	BD(1)C12-H34	250, 251	1.982654241	-0.540083884 Hartree
50	BD(1)C12-H35	252, 253	1.979108400	-0.536835855 Hartree
51	BD(1)N13-C14	254, 255	1.979995186	-0.739619383 Hartree
52	BD(1)N13-C28	256, 257	1.985426623	-0.782348578 Hartree
53	BD(1)C14-C15	258, 259	1.975358334	-0.666584044 Hartree
54	BD(1)C14-C19	260, 261	1.976206331	-0.667796181 Hartree
55	BD(2)C14-C19	262, 263	1.669009567	-0.291201720 Hartree
56	BD(1)C15-C16	264, 265	1.977024941	-0.659966361 Hartree
57	BD(2)C15-C16	266, 267	1.670704207	-0.287237065 Hartree
58	BD(1)C15-H27	268, 269	1.981014679	-0.552670513 Hartree
59	BD(1)C16-C17	270, 271	1.976320119	-0.657644884 Hartree
60	BD(1)C16-H26	272, 273	1.982577043	-0.552462339 Hartree
61	BD(1)C17-C18	274, 275	1.976654386	-0.658600534 Hartree
62	BD(2)C17-C18	276, 277	1.648735116	-0.282772980 Hartree
63	BD(1)C17-C22	278, 279	1.984016923	-0.609190494 Hartree
64	BD(1)C18-C19	280, 281	1.977230495	-0.659380318 Hartree
65	BD(1)C18-H21	282, 283	1.982765448	-0.553086133 Hartree
66	BD(1)C19-H20	284, 285	1.981148046	-0.553494276 Hartree
67	BD(1)C22-H23	286, 287	1.979518455	-0.538778630 Hartree
68	BD(1)C22-H24	288, 289	1.987181940	-0.541497512 Hartree
69	BD(1)C22-H25	290, 291	1.989930557	-0.542352660 Hartree
70	BD(1)C28-C29	292, 293	1.986267306	-0.625194784 Hartree
71	BD(1)C28-O33	294, 295	1.994918800	-0.969094438 Hartree
72	BD(2)C28-O33	296, 297	1.989655735	-0.432560374 Hartree
73	BD(1)C29-H30	298, 299	1.983160531	-0.541424912 Hartree
74	BD(1)C29-H31	300, 301	1.985829582	-0.535618964 Hartree
75	BD(1)C29-H32	302, 303	1.975340197	-0.539618348 Hartree
76	BD(1)O36-H37	304, 305	1.987393738	-0.765349168 Hartree
77	BD*(1)C1-O2		0.007516940	0.354986399 Hartree
78	BD*(1)C1-H38		0.008331404	0.529518792 Hartree
79	BD*(1)C1-H39		0.016733510	0.509879515 Hartree
80	BD*(1)C1-H40		0.016760650	0.506634871 Hartree
81	BD*(1)O2-C3		0.026230179	0.424452308 Hartree
82	BD*(1)C3-C4		0.041257138	0.623369256 Hartree
83	BD*(1)C3-C8		0.027294957	0.648867402 Hartree
84	BD*(2)C3-C8		0.381559663	0.065953165 Hartree
85	BD*(1)C4-C5		0.030785770	0.644662587 Hartree
86	BD*(2)C4-C5		0.394422923	0.072888145 Hartree
87	BD*(1)C4-O36		0.018006006	0.447645817 Hartree
88	BD*(1)C5-C6		0.019583876	0.654142956 Hartree
89	BD*(1)C5-C12		0.027740729	0.487753674 Hartree
90	BD*(1)C6-C7		0.013728356	0.658853741 Hartree
91	BD*(2)C6-C7		0.338404855	0.078639766 Hartree
92	BD*(1)C6-H11		0.013624807	0.578893488 Hartree
93	BD*(1)C7-C8		0.013680775	0.649523402 Hartree
94	BD*(1)C7-H10		0.011954783	0.567852023 Hartree
95	BD*(1)C8-H9		0.012053253	0.551316829 Hartree
96	BD*(1)C12-N13		0.035580869	0.407083457 Hartree
97	BD*(1)C12-H34		0.012750082	0.541275779 Hartree
98	BD*(1)C12-H35		0.014530262	0.551543327 Hartree
99	BD*(1)N13-C14		0.033627151	0.481579490 Hartree
100	BD*(1)N13-C28		0.083233155	0.539394470 Hartree
101	BD*(1)C14-C15		0.028301050	0.640249984 Hartree
102	BD*(1)C14-C19		0.026921162	0.645104184 Hartree
103	BD*(2)C14-C19		0.359392855	0.068442364 Hartree
104	BD*(1)C15-C16		0.013442288	0.654532525 Hartree
105	BD*(2)C15-C16		0.323822200	0.072104697 Hartree
106	BD*(1)C15-H27		0.011680331	0.551097186 Hartree
107	BD*(1)C16-C17		0.021967144	0.644046275 Hartree
108	BD*(1)C16-H26		0.012620863	0.550993942 Hartree
109	BD*(1)C17-C18		0.021695101	0.646623008 Hartree
110	BD*(2)C17-C18		0.341423705	0.074813602 Hartree
111	BD*(1)C17-C22		0.014662836	0.484295957 Hartree
112	BD*(1)C18-C19		0.012959977	0.652675642 Hartree
113	BD*(1)C18-H21		0.012646642	0.550524545 Hartree
114	BD*(1)C19-H20		0.011618247	0.551965062 Hartree
115	BD*(1)C22-H23		0.008666589	0.519811474 Hartree
116	BD*(1)C22-H24		0.005618757	0.522846284 Hartree
117	BD*(1)C22-H25		0.004592254	0.524101261 Hartree
118	BD*(1)C28-C29		0.051699527	0.458854420 Hartree
119	BD*(1)C28-O33		0.020279860	0.680349882 Hartree
120	BD*(2)C28-O33		0.256144881	0.094474948 Hartree
121	BD*(1)C29-H30		0.006056441	0.529275950 Hartree
122	BD*(1)C29-H31		0.004100220	0.547165423 Hartree
123	BD*(1)C29-H32		0.005203611	0.520560249 Hartree
124	BD*(1)O36-H37		0.017134636	0.508704931 Hartree
125	RY(1)C1	306	0.002070587	0.987732350 Hartree
126	RY(2)C1	307	0.001424497	1.955806778 Hartree
127	RY(3)C1	308	0.001154740	1.325731720 Hartree
128	RY(4)C1	309	0.000444564	0.652372608 Hartree
129	RY(5)C1	310	0.000080390	1.599041162 Hartree
130	RY(6)C1	311	0.000032849	1.730706754 Hartree
131	RY(7)C1	312	0.000010859	2.085921054 Hartree
132	RY(8)C1	313	0.000002419	1.870875160 Hartree
133	RY(9)C1	314	0.000001786	2.779824977 Hartree
134	RY(10)C1	315	0.000000623	2.813319354 Hartree
135	RY(1)O2	316	0.003470185	1.245297521 Hartree
136	RY(2)O2	317	0.002140237	1.237958684 Hartree
137	RY(3)O2	318	0.000384859	1.942129142 Hartree
138	RY(4)O2	319	0.000132375	2.166503897 Hartree
139	RY(5)O2	320	0.000108772	2.254359239 Hartree
140	RY(6)O2	321	0.000053760	2.101397537 Hartree
141	RY(7)O2	322	0.000029927	2.295170327 Hartree
142	RY(8)O2	323	0.000012744	2.134478841 Hartree
143	RY(9)O2	324	0.000009988	3.352112938 Hartree
144	RY(10)O2	325	0.000001914	2.121451748 Hartree
145	RY(1)C3	326	0.005223894	1.206798767 Hartree
146	RY(2)C3	327	0.004025983	1.119132339 Hartree
147	RY(3)C3	328	0.002480022	0.960143870 Hartree
148	RY(4)C3	329	0.001393187	2.405291817 Hartree
149	RY(5)C3	330	0.000949404	1.787609394 Hartree
150	RY(6)C3	331	0.000707668	1.942838673 Hartree
151	RY(7)C3	332	0.000486447	1.674688673 Hartree
152	RY(8)C3	333	0.000161225	2.343846626 Hartree
153	RY(9)C3	334	0.000063777	3.993142858 Hartree
154	RY(10)C3	335	0.000005690	2.391519558 Hartree
155	RY(1)C4	336	0.006656577	1.055107191 Hartree
156	RY(2)C4	337	0.003456150	1.147573555 Hartree
157	RY(3)C4	338	0.002264684	1.993736823 Hartree
158	RY(4)C4	339	0.001355450	2.003034548 Hartree
159	RY(5)C4	340	0.000685843	1.986502070 Hartree
160	RY(6)C4	341	0.000586186	1.151091150 Hartree
161	RY(7)C4	342	0.000536958	1.826343826 Hartree
162	RY(8)C4	343	0.000175595	2.181786947 Hartree
163	RY(9)C4	344	0.000066405	3.914896566 Hartree
164	RY(10)C4	345	0.000010629	2.425066248 Hartree
165	RY(1)C5	346	0.004359441	1.327238512 Hartree
166	RY(2)C5	347	0.003855604	1.229005187 Hartree
167	RY(3)C5	348	0.002324807	0.900285298 Hartree
168	RY(4)C5	349	0.000613081	1.217729940 Hartree
169	RY(5)C5	350	0.000592391	1.978607723 Hartree
170	RY(6)C5	351	0.000177885	2.313371913 Hartree
171	RY(7)C5	352	0.000145610	2.103786292 Hartree
172	RY(8)C5	353	0.000056027	3.673332478 Hartree
173	RY(9)C5	354	0.000030834	2.928102049 Hartree
174	RY(10)C5	355	0.000010829	2.431526171 Hartree
175	RY(1)C6	356	0.004709589	1.320120422 Hartree
176	RY(2)C6	357	0.002644893	0.836473374 Hartree
177	RY(3)C6	358	0.000711807	1.819163665 Hartree
178	RY(4)C6	359	0.000565340	0.929321968 Hartree
179	RY(5)C6	360	0.000151759	1.412001918 Hartree
180	RY(6)C6	361	0.000079967	2.177001025 Hartree
181	RY(7)C6	362	0.000029794	4.017630114 Hartree
182	RY(8)C6	363	0.000017500	2.392923288 Hartree
183	RY(9)C6	364	0.000009099	1.889753539 Hartree
184	RY(10)C6	365	0.000004322	2.388902350 Hartree
185	RY(1)C7	366	0.004532894	1.322502229 Hartree
186	RY(2)C7	367	0.002584880	0.754605326 Hartree
187	RY(3)C7	368	0.000652959	1.230420929 Hartree
188	RY(4)C7	369	0.000616057	1.507194139 Hartree
189	RY(5)C7	370	0.000133625	1.451892493 Hartree
190	RY(6)C7	371	0.000104796	2.386453887 Hartree
191	RY(7)C7	372	0.000025439	3.900702955 Hartree
192	RY(8)C7	373	0.000006892	2.250396046 Hartree
193	RY(9)C7	374	0.000004956	2.303234953 Hartree
194	RY(10)C7	375	0.000001515	1.868245834 Hartree
195	RY(1)C8	376	0.003983025	1.293529899 Hartree
196	RY(2)C8	377	0.002760775	0.821439406 Hartree
197	RY(3)C8	378	0.000831391	1.674891710 Hartree
198	RY(4)C8	379	0.000525290	1.016775724 Hartree
199	RY(5)C8	380	0.000323276	1.257299458 Hartree
200	RY(6)C8	381	0.000072255	2.318740792 Hartree
201	RY(7)C8	382	0.000038917	4.087214353 Hartree
202	RY(8)C8	383	0.000015661	2.218434511 Hartree
203	RY(9)C8	384	0.000011166	1.960854677 Hartree
204	RY(10)C8	385	0.000003027	2.372084453 Hartree
205	RY(1)H9	386	0.000855603	0.637690218 Hartree
206	RY(1)H10	387	0.000653933	0.626842202 Hartree
207	RY(1)H11	388	0.001321546	0.700081530 Hartree
208	RY(1)C12	389	0.008279845	1.195606706 Hartree
209	RY(2)C12	390	0.001986006	1.227160786 Hartree
210	RY(3)C12	391	0.001361988	0.931498034 Hartree
211	RY(4)C12	392	0.000814741	1.464570497 Hartree
212	RY(5)C12	393	0.000238756	2.248329978 Hartree
213	RY(6)C12	394	0.000183472	2.025863691 Hartree
214	RY(7)C12	395	0.000102853	2.028996646 Hartree
215	RY(8)C12	396	0.000065635	2.177585765 Hartree
216	RY(9)C12	397	0.000037638	2.768580439 Hartree
217	RY(10)C12	398	0.000008055	3.365257475 Hartree
218	RY(1)N13	399	0.006790599	1.081009080 Hartree
219	RY(2)N13	400	0.001609120	1.578259460 Hartree
220	RY(3)N13	401	0.000945822	1.939703411 Hartree
221	RY(4)N13	402	0.000710228	1.825775410 Hartree
222	RY(5)N13	403	0.000434840	2.019417813 Hartree
223	RY(6)N13	404	0.000250253	2.045459331 Hartree
224	RY(7)N13	405	0.000156428	2.144522946 Hartree
225	RY(8)N13	406	0.000062346	2.055667294 Hartree
226	RY(9)N13	407	0.000022448	3.895938060 Hartree
227	RY(10)N13	408	0.000018073	2.437845200 Hartree
228	RY(1)C14	409	0.004851340	1.335507231 Hartree
229	RY(2)C14	410	0.004131531	0.964922085 Hartree
230	RY(3)C14	411	0.003210214	0.983696785 Hartree
231	RY(4)C14	412	0.001290728	1.359975089 Hartree
232	RY(5)C14	413	0.001033126	2.345004658 Hartree
233	RY(6)C14	414	0.000701833	1.993399739 Hartree
234	RY(7)C14	415	0.000184144	2.110185016 Hartree
235	RY(8)C14	416	0.000101507	3.031034092 Hartree
236	RY(9)C14	417	0.000049005	3.558464920 Hartree
237	RY(10)C14	418	0.000020106	2.545311059 Hartree
238	RY(1)C15	419	0.004289048	1.295337610 Hartree
239	RY(2)C15	420	0.002533404	0.802403786 Hartree
240	RY(3)C15	421	0.000877117	0.885746246 Hartree
241	RY(4)C15	422	0.000617486	1.921099716 Hartree
242	RY(5)C15	423	0.000431770	1.209976861 Hartree
243	RY(6)C15	424	0.000088001	2.326045629 Hartree
244	RY(7)C15	425	0.000039860	3.785449619 Hartree
245	RY(8)C15	426	0.000030008	2.189558641 Hartree
246	RY(9)C15	427	0.000021015	2.385885552 Hartree
247	RY(10)C15	428	0.000009116	2.452858525 Hartree
248	RY(1)C16	429	0.004745781	1.305506968 Hartree
249	RY(2)C16	430	0.002387148	0.804220451 Hartree
250	RY(3)C16	431	0.000614235	1.657703165 Hartree
251	RY(4)C16	432	0.000526247	1.057607106 Hartree
252	RY(5)C16	433	0.000214735	1.308282908 Hartree
253	RY(6)C16	434	0.000068862	2.189237274 Hartree
254	RY(7)C16	435	0.000031170	4.009103826 Hartree
255	RY(8)C16	436	0.000007936	2.344680347 Hartree
256	RY(9)C16	437	0.000004494	1.949821706 Hartree
257	RY(10)C16	438	0.000001810	2.354504927 Hartree
258	RY(1)C17	439	0.004341899	1.355527587 Hartree
259	RY(2)C17	440	0.003096835	1.019173623 Hartree
260	RY(3)C17	441	0.001803258	0.863489367 Hartree
261	RY(4)C17	442	0.000651212	1.980968476 Hartree
262	RY(5)C17	443	0.000246840	2.363316838 Hartree
263	RY(6)C17	444	0.000158707	1.540957983 Hartree
264	RY(7)C17	445	0.000137232	1.847482709 Hartree
265	RY(8)C17	446	0.000052584	3.854207114 Hartree
266	RY(9)C17	447	0.000011770	2.285862354 Hartree
267	RY(10)C17	448	0.000001676	2.378350172 Hartree
268	RY(1)C18	449	0.004641783	1.306147814 Hartree
269	RY(2)C18	450	0.002296594	0.798018700 Hartree
270	RY(3)C18	451	0.000613870	1.874916817 Hartree
271	RY(4)C18	452	0.000520192	0.840218680 Hartree
272	RY(5)C18	453	0.000182410	1.343184044 Hartree
273	RY(6)C18	454	0.000076134	2.146906835 Hartree
274	RY(7)C18	455	0.000028282	4.121851982 Hartree
275	RY(8)C18	456	0.000007050	2.275533694 Hartree
276	RY(9)C18	457	0.000004391	1.912840050 Hartree
277	RY(10)C18	458	0.000001978	2.344083133 Hartree
278	RY(1)C19	459	0.004552920	1.302329922 Hartree
279	RY(2)C19	460	0.002577617	0.777514277 Hartree
280	RY(3)C19	461	0.000843615	1.219096468 Hartree
281	RY(4)C19	462	0.000518665	1.518935494 Hartree
282	RY(5)C19	463	0.000406076	1.179543642 Hartree
283	RY(6)C19	464	0.000090447	2.326282165 Hartree
284	RY(7)C19	465	0.000039329	4.192621274 Hartree
285	RY(8)C19	466	0.000014682	2.264866680 Hartree
286	RY(9)C19	467	0.000007645	1.870776725 Hartree
287	RY(10)C19	468	0.000003987	2.402015948 Hartree
288	RY(1)H20	469	0.000817536	0.626082992 Hartree
289	RY(1)H21	470	0.000863863	0.631214614 Hartree
290	RY(1)C22	471	0.002730371	0.795462703 Hartree
291	RY(2)C22	472	0.000634820	1.427758798 Hartree
292	RY(3)C22	473	0.000235414	0.771786942 Hartree
293	RY(4)C22	474	0.000022730	2.163790855 Hartree
294	RY(5)C22	475	0.000011748	1.694891682 Hartree
295	RY(6)C22	476	0.000009841	1.982527990 Hartree
296	RY(7)C22	477	0.000006056	2.249542187 Hartree
297	RY(8)C22	478	0.000001957	2.054662410 Hartree
298	RY(9)C22	479	0.000002337	2.874785885 Hartree
299	RY(10)C22	480	0.000000291	2.085455424 Hartree
300	RY(1)H23	481	0.000751008	0.704350961 Hartree
301	RY(1)H24	482	0.000702257	0.710608236 Hartree
302	RY(1)H25	483	0.000672932	0.713371605 Hartree
303	RY(1)H26	484	0.000874047	0.628504286 Hartree
304	RY(1)H27	485	0.000808529	0.673381304 Hartree
305	RY(1)C28	486	0.017240682	0.856054498 Hartree
306	RY(2)C28	487	0.007684759	1.497483779 Hartree
307	RY(3)C28	488	0.004523017	1.925343216 Hartree
308	RY(4)C28	489	0.002138131	1.774214235 Hartree
309	RY(5)C28	490	0.001419497	1.171151944 Hartree
310	RY(6)C28	491	0.000934748	1.653540677 Hartree
311	RY(7)C28	492	0.000380324	2.197583222 Hartree
312	RY(8)C28	493	0.000167848	1.894499409 Hartree
313	RY(9)C28	494	0.000148251	3.743340469 Hartree
314	RY(10)C28	495	0.000004406	2.352456603 Hartree
315	RY(1)C29	496	0.001303746	0.860806623 Hartree
316	RY(2)C29	497	0.000711704	1.126432859 Hartree
317	RY(3)C29	498	0.000365586	1.178264400 Hartree
318	RY(4)C29	499	0.000109386	1.313692681 Hartree
319	RY(5)C29	500	0.000055359	2.077322315 Hartree
320	RY(6)C29	501	0.000051129	1.606687346 Hartree
321	RY(7)C29	502	0.000022259	2.093105064 Hartree
322	RY(8)C29	503	0.000009911	2.016287262 Hartree
323	RY(9)C29	504	0.000006527	3.947689256 Hartree
324	RY(10)C29	505	0.000000889	2.148195398 Hartree
325	RY(1)H30	506	0.000637047	0.750605103 Hartree
326	RY(1)H31	507	0.000980115	0.707863171 Hartree
327	RY(1)H32	508	0.000470128	0.750457054 Hartree
328	RY(1)O33	509	0.001900849	1.337052787 Hartree
329	RY(2)O33	510	0.000872826	1.161036150 Hartree
330	RY(3)O33	511	0.000214052	2.265322420 Hartree
331	RY(4)O33	512	0.000095117	1.192608191 Hartree
332	RY(5)O33	513	0.000035026	2.797604660 Hartree
333	RY(6)O33	514	0.000013241	2.194456983 Hartree
334	RY(7)O33	515	0.000006921	2.047420390 Hartree
335	RY(8)O33	516	0.000004159	2.358078823 Hartree
336	RY(9)O33	517	0.000001514	2.812001908 Hartree
337	RY(10)O33	518	0.000000651	2.374842517 Hartree
338	RY(1)H34	519	0.001188011	0.741054656 Hartree
339	RY(1)H35	520	0.001827432	0.742300039 Hartree
340	RY(1)O36	521	0.001757614	1.150933928 Hartree
341	RY(2)O36	522	0.001317978	1.287895908 Hartree
342	RY(3)O36	523	0.000119449	1.565332856 Hartree
343	RY(4)O36	524	0.000085392	1.892725421 Hartree
344	RY(5)O36	525	0.000047748	2.334334557 Hartree
345	RY(6)O36	526	0.000018402	2.661739782 Hartree
346	RY(7)O36	527	0.000013540	2.286478711 Hartree
347	RY(8)O36	528	0.000007510	2.176749235 Hartree
348	RY(9)O36	529	0.000004853	2.722347352 Hartree
349	RY(10)O36	530	0.000005096	2.640204196 Hartree
350	RY(1)H37	531	0.002786879	0.730308595 Hartree
351	RY(1)H38	532	0.000620945	0.653187021 Hartree
352	RY(1)H39	533	0.001170750	0.704307415 Hartree
353	RY(1)H40	534	0.001234261	0.694436937 Hartree

Quote

ON THE CHOICE OF THE CORRECT LANGUAGE - I SPEAK SPANISH TO GOD, ITALIAN TO WOMEN, FRENCH TO MEN, AND GERMAN TO MY HORSE. -- CHARLES V