WebMO Job Summary

264050: 2-Methoxy-6-[[(4-methylphenyl)imino]methyl]phenol, 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	C15H15NO2
Symmetry	C1
Basis	6-31G(d)
RM062X Energy	-785.47569988 Hartree
Dipole Moment	3.6794 Debye
Server	batch (271594)
CPU time	492 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.4383769	0.04797908892
b	0.1490350	0.00497127249
c	0.1375856	0.00458936162

Partial Charges

Atom	Symbol	Charge
1	C	-0.240086
2	O	-0.581079
3	C	0.340618
4	C	0.241074
5	C	0.030443
6	C	-0.184586
7	C	-0.177467
8	C	-0.218309
9	H	0.167255
10	H	0.165251
11	H	0.193409
12	C	0.061992
13	N	-0.484152
14	C	0.228834
15	C	-0.165698
16	C	-0.208908
17	C	0.120856
18	C	-0.213812
19	C	-0.174031
20	H	0.164453
21	H	0.153403
22	C	-0.545267
23	H	0.181626
24	H	0.171543
25	H	0.169624
26	H	0.153724
27	H	0.167890
28	H	0.175644
29	O	-0.682448
30	H	0.454248
31	H	0.191484
32	H	0.171302
33	H	0.171172

Molecular Orbitals

Display Range		- / 300
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.68836 Hartree
2	-	2	-19.66978 Hartree
3	-	2	-14.75043 Hartree
4	-	2	-10.61500 Hartree
5	-	2	-10.61369 Hartree
6	-	2	-10.61340 Hartree
7	-	2	-10.58718 Hartree
8	-	2	-10.56887 Hartree
9	-	2	-10.55826 Hartree
10	-	2	-10.55283 Hartree
11	-	2	-10.54768 Hartree
12	-	2	-10.54753 Hartree
13	-	2	-10.54406 Hartree
14	-	2	-10.54074 Hartree
15	-	2	-10.53985 Hartree
16	-	2	-10.53907 Hartree
17	-	2	-10.53690 Hartree
18	-	2	-10.53604 Hartree
19	-	2	-1.21325 Hartree
20	-	2	-1.17774 Hartree
21	-	2	-1.03543 Hartree
22	-	2	-0.95902 Hartree
23	-	2	-0.94249 Hartree
24	-	2	-0.87235 Hartree
25	-	2	-0.85351 Hartree
26	-	2	-0.84174 Hartree
27	-	2	-0.83110 Hartree
28	-	2	-0.79789 Hartree
29	-	2	-0.77215 Hartree
30	-	2	-0.72212 Hartree
31	-	2	-0.69765 Hartree
32	-	2	-0.68549 Hartree
33	-	2	-0.66251 Hartree
34	-	2	-0.63772 Hartree
35	-	2	-0.62897 Hartree
36	-	2	-0.59099 Hartree
37	-	2	-0.58981 Hartree
38	-	2	-0.56421 Hartree
39	-	2	-0.55704 Hartree
40	-	2	-0.53354 Hartree
41	-	2	-0.52673 Hartree
42	-	2	-0.52224 Hartree
43	-	2	-0.50998 Hartree
44	-	2	-0.50228 Hartree
45	-	2	-0.49605 Hartree
46	-	2	-0.48394 Hartree
47	-	2	-0.47760 Hartree
48	-	2	-0.47422 Hartree
49	-	2	-0.46685 Hartree
50	-	2	-0.44956 Hartree
51	-	2	-0.44792 Hartree
52	-	2	-0.43101 Hartree
53	-	2	-0.42345 Hartree
54	-	2	-0.41396 Hartree
55	-	2	-0.40847 Hartree
56	-	2	-0.40378 Hartree
57	-	2	-0.40044 Hartree
58	-	2	-0.38838 Hartree
59	-	2	-0.37315 Hartree
60	-	2	-0.32704 Hartree
61	-	2	-0.29513 Hartree
62	-	2	-0.29294 Hartree
63	-	2	-0.26598 Hartree
64	-	2	-0.25252 Hartree
65	-	0	-0.01331 Hartree
66	-	0	0.04399 Hartree
67	-	0	0.05122 Hartree
68	-	0	0.05812 Hartree
69	-	0	0.10914 Hartree
70	-	0	0.11688 Hartree
71	-	0	0.13436 Hartree
72	-	0	0.15039 Hartree
73	-	0	0.16724 Hartree
74	-	0	0.17550 Hartree
75	-	0	0.18129 Hartree
76	-	0	0.19093 Hartree
77	-	0	0.19368 Hartree
78	-	0	0.20364 Hartree
79	-	0	0.20470 Hartree
80	-	0	0.21452 Hartree
81	-	0	0.22646 Hartree
82	-	0	0.22886 Hartree
83	-	0	0.23349 Hartree
84	-	0	0.24225 Hartree
85	-	0	0.24507 Hartree
86	-	0	0.25808 Hartree
87	-	0	0.26351 Hartree
88	-	0	0.26794 Hartree
89	-	0	0.28227 Hartree
90	-	0	0.30812 Hartree
91	-	0	0.31107 Hartree
92	-	0	0.33441 Hartree
93	-	0	0.36176 Hartree
94	-	0	0.36373 Hartree
95	-	0	0.38149 Hartree
96	-	0	0.38821 Hartree
97	-	0	0.39867 Hartree
98	-	0	0.40997 Hartree
99	-	0	0.42913 Hartree
100	-	0	0.43739 Hartree
101	-	0	0.50290 Hartree
102	-	0	0.53579 Hartree
103	-	0	0.54690 Hartree
104	-	0	0.55223 Hartree
105	-	0	0.55484 Hartree
106	-	0	0.56334 Hartree
107	-	0	0.56647 Hartree
108	-	0	0.57161 Hartree
109	-	0	0.58017 Hartree
110	-	0	0.58990 Hartree
111	-	0	0.59542 Hartree
112	-	0	0.60415 Hartree
113	-	0	0.61820 Hartree
114	-	0	0.62050 Hartree
115	-	0	0.63605 Hartree
116	-	0	0.64066 Hartree
117	-	0	0.64825 Hartree
118	-	0	0.65582 Hartree
119	-	0	0.65691 Hartree
120	-	0	0.66021 Hartree
121	-	0	0.66478 Hartree
122	-	0	0.66783 Hartree
123	-	0	0.68029 Hartree
124	-	0	0.68663 Hartree
125	-	0	0.69246 Hartree
126	-	0	0.70047 Hartree
127	-	0	0.71136 Hartree
128	-	0	0.72523 Hartree
129	-	0	0.72722 Hartree
130	-	0	0.73191 Hartree
131	-	0	0.75545 Hartree
132	-	0	0.76592 Hartree
133	-	0	0.78131 Hartree
134	-	0	0.79183 Hartree
135	-	0	0.79550 Hartree
136	-	0	0.81100 Hartree
137	-	0	0.81710 Hartree
138	-	0	0.84438 Hartree
139	-	0	0.85206 Hartree
140	-	0	0.87471 Hartree
141	-	0	0.88063 Hartree
142	-	0	0.88609 Hartree
143	-	0	0.90141 Hartree
144	-	0	0.90803 Hartree
145	-	0	0.91579 Hartree
146	-	0	0.91831 Hartree
147	-	0	0.92094 Hartree
148	-	0	0.93188 Hartree
149	-	0	0.93547 Hartree
150	-	0	0.94322 Hartree
151	-	0	0.95645 Hartree
152	-	0	0.96780 Hartree
153	-	0	0.97467 Hartree
154	-	0	0.98135 Hartree
155	-	0	0.98285 Hartree
156	-	0	0.99239 Hartree
157	-	0	1.00055 Hartree
158	-	0	1.01291 Hartree
159	-	0	1.02347 Hartree
160	-	0	1.03588 Hartree
161	-	0	1.04577 Hartree
162	-	0	1.06131 Hartree
163	-	0	1.06803 Hartree
164	-	0	1.07065 Hartree
165	-	0	1.09524 Hartree
166	-	0	1.10655 Hartree
167	-	0	1.11758 Hartree
168	-	0	1.12989 Hartree
169	-	0	1.13988 Hartree
170	-	0	1.16125 Hartree
171	-	0	1.17371 Hartree
172	-	0	1.19107 Hartree
173	-	0	1.19736 Hartree
174	-	0	1.23341 Hartree
175	-	0	1.24650 Hartree
176	-	0	1.25727 Hartree
177	-	0	1.28329 Hartree
178	-	0	1.28599 Hartree
179	-	0	1.30297 Hartree
180	-	0	1.32461 Hartree
181	-	0	1.34182 Hartree
182	-	0	1.37104 Hartree
183	-	0	1.37475 Hartree
184	-	0	1.38320 Hartree
185	-	0	1.41575 Hartree
186	-	0	1.43584 Hartree
187	-	0	1.45408 Hartree
188	-	0	1.45813 Hartree
189	-	0	1.46312 Hartree
190	-	0	1.48876 Hartree
191	-	0	1.49429 Hartree
192	-	0	1.50935 Hartree
193	-	0	1.52045 Hartree
194	-	0	1.52176 Hartree
195	-	0	1.52412 Hartree
196	-	0	1.53857 Hartree
197	-	0	1.55884 Hartree
198	-	0	1.56004 Hartree
199	-	0	1.57679 Hartree
200	-	0	1.58424 Hartree
201	-	0	1.67128 Hartree
202	-	0	1.70362 Hartree
203	-	0	1.72476 Hartree
204	-	0	1.77668 Hartree
205	-	0	1.79573 Hartree
206	-	0	1.80216 Hartree
207	-	0	1.82288 Hartree
208	-	0	1.83330 Hartree
209	-	0	1.85454 Hartree
210	-	0	1.86391 Hartree
211	-	0	1.87184 Hartree
212	-	0	1.88797 Hartree
213	-	0	1.89776 Hartree
214	-	0	1.90317 Hartree
215	-	0	1.93660 Hartree
216	-	0	1.94950 Hartree
217	-	0	1.96405 Hartree
218	-	0	1.97194 Hartree
219	-	0	1.97822 Hartree
220	-	0	1.99059 Hartree
221	-	0	2.01139 Hartree
222	-	0	2.01824 Hartree
223	-	0	2.02870 Hartree
224	-	0	2.05248 Hartree
225	-	0	2.06396 Hartree
226	-	0	2.07023 Hartree
227	-	0	2.09722 Hartree
228	-	0	2.11730 Hartree
229	-	0	2.12861 Hartree
230	-	0	2.15388 Hartree
231	-	0	2.15580 Hartree
232	-	0	2.17134 Hartree
233	-	0	2.19211 Hartree
234	-	0	2.19867 Hartree
235	-	0	2.21198 Hartree
236	-	0	2.24280 Hartree
237	-	0	2.26279 Hartree
238	-	0	2.27439 Hartree
239	-	0	2.27768 Hartree
240	-	0	2.28438 Hartree
241	-	0	2.30034 Hartree
242	-	0	2.30724 Hartree
243	-	0	2.33788 Hartree
244	-	0	2.35532 Hartree
245	-	0	2.36127 Hartree
246	-	0	2.36212 Hartree
247	-	0	2.37894 Hartree
248	-	0	2.39395 Hartree
249	-	0	2.40257 Hartree
250	-	0	2.41258 Hartree
251	-	0	2.43920 Hartree
252	-	0	2.48000 Hartree
253	-	0	2.50208 Hartree
254	-	0	2.51413 Hartree
255	-	0	2.52407 Hartree
256	-	0	2.53782 Hartree
257	-	0	2.59180 Hartree
258	-	0	2.63754 Hartree
259	-	0	2.64595 Hartree
260	-	0	2.65666 Hartree
261	-	0	2.67286 Hartree
262	-	0	2.68599 Hartree
263	-	0	2.69338 Hartree
264	-	0	2.70916 Hartree
265	-	0	2.72413 Hartree
266	-	0	2.73401 Hartree
267	-	0	2.78728 Hartree
268	-	0	2.80657 Hartree
269	-	0	2.82268 Hartree
270	-	0	2.84746 Hartree
271	-	0	2.86463 Hartree
272	-	0	2.87941 Hartree
273	-	0	2.89118 Hartree
274	-	0	2.94215 Hartree
275	-	0	2.97821 Hartree
276	-	0	3.01625 Hartree
277	-	0	3.06919 Hartree
278	-	0	3.13777 Hartree
279	-	0	3.22525 Hartree
280	-	0	3.30982 Hartree
281	-	0	3.45174 Hartree
282	-	0	3.47114 Hartree
283	-	0	3.99132 Hartree
284	-	0	4.09412 Hartree
285	-	0	4.12229 Hartree
286	-	0	4.13284 Hartree
287	-	0	4.15176 Hartree
288	-	0	4.16100 Hartree
289	-	0	4.18922 Hartree
290	-	0	4.23394 Hartree
291	-	0	4.24261 Hartree
292	-	0	4.28522 Hartree
293	-	0	4.30852 Hartree
294	-	0	4.36686 Hartree
295	-	0	4.37540 Hartree
296	-	0	4.44742 Hartree
297	-	0	4.49616 Hartree
298	-	0	4.60171 Hartree
299	-	0	4.76800 Hartree
300	-	0	5.00278 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.32023
2	O	-0.56894
3	C	0.25393
4	C	0.33399
5	C	-0.15891
6	C	-0.20936
7	C	-0.25528
8	C	-0.30494
9	H	0.24795
10	H	0.24817
11	H	0.26718
12	C	0.10956
13	N	-0.45296
14	C	0.12493
15	C	-0.23081
16	C	-0.23388
17	C	-0.04608
18	C	-0.23182
19	C	-0.25908
20	H	0.24572
21	H	0.24009
22	C	-0.70546
23	H	0.25036
24	H	0.24507
25	H	0.24345
26	H	0.24025
27	H	0.25223
28	H	0.21206
29	O	-0.71380
30	H	0.51836
31	H	0.23563
32	H	0.21140
33	H	0.21124

Natural Atomic Orbitals

Display Range		- / 300
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994275	-10.613360536 Hartree
2	C1 Val(2s)	1.100093940	-0.248657509 Hartree
3	C1 Ryd(3s)	0.001488200	1.172314226 Hartree
4	C1 Ryd(4s)	0.000026390	4.247121159 Hartree
5	C1 Val(2p)	0.743207825	-0.051504494 Hartree
6	C1 Ryd(3p)	0.003064325	0.627090119 Hartree
7	C1 Val(2p)	1.230629964	-0.127893841 Hartree
8	C1 Ryd(3p)	0.003193921	0.751457399 Hartree
9	C1 Val(2p)	1.231494167	-0.126685640 Hartree
10	C1 Ryd(3p)	0.000408795	0.629286840 Hartree
11	C1 Ryd(3d)	0.001264190	2.108725981 Hartree
12	C1 Ryd(3d)	0.001329882	1.934062925 Hartree
13	C1 Ryd(3d)	0.001312766	2.091475895 Hartree
14	C1 Ryd(3d)	0.001466993	2.163729342 Hartree
15	C1 Ryd(3d)	0.001258210	2.132437296 Hartree
16	O2 Cor(1s)	1.999998519	-19.688332539 Hartree
17	O2 Val(2s)	1.584279603	-0.798469454 Hartree
18	O2 Ryd(3s)	0.000869251	2.334358886 Hartree
19	O2 Ryd(4s)	0.000047787	3.598222614 Hartree
20	O2 Val(2p)	1.409936730	-0.335294831 Hartree
21	O2 Ryd(3p)	0.000843477	1.560028001 Hartree
22	O2 Val(2p)	1.692302871	-0.390870946 Hartree
23	O2 Ryd(3p)	0.002394352	1.314429723 Hartree
24	O2 Val(2p)	1.867862645	-0.399629754 Hartree
25	O2 Ryd(3p)	0.002835412	1.128126710 Hartree
26	O2 Ryd(3d)	0.002056096	2.483619841 Hartree
27	O2 Ryd(3d)	0.000312790	2.001861258 Hartree
28	O2 Ryd(3d)	0.001893101	1.959602517 Hartree
29	O2 Ryd(3d)	0.001791673	2.376369245 Hartree
30	O2 Ryd(3d)	0.001516771	2.211280340 Hartree
31	C3 Cor(1s)	1.999995638	-10.613751114 Hartree
32	C3 Val(2s)	0.832289008	-0.080551821 Hartree
33	C3 Ryd(3s)	0.001201986	1.200735467 Hartree
34	C3 Ryd(4s)	0.000154620	4.059443842 Hartree
35	C3 Val(2p)	0.936993219	-0.019929727 Hartree
36	C3 Ryd(3p)	0.003744412	1.079112530 Hartree
37	C3 Val(2p)	0.918308536	0.002677304 Hartree
38	C3 Ryd(3p)	0.007002764	1.038491784 Hartree
39	C3 Val(2p)	1.039899567	-0.126115850 Hartree
40	C3 Ryd(3p)	0.000925164	0.708667476 Hartree
41	C3 Ryd(3d)	0.001274921	2.484792079 Hartree
42	C3 Ryd(3d)	0.001066107	1.975505730 Hartree
43	C3 Ryd(3d)	0.001395851	2.063290081 Hartree
44	C3 Ryd(3d)	0.001169396	2.541809135 Hartree
45	C3 Ryd(3d)	0.000646320	2.378395320 Hartree
46	C4 Cor(1s)	1.999995661	-10.614863195 Hartree
47	C4 Val(2s)	0.824681879	-0.071487422 Hartree
48	C4 Ryd(3s)	0.001268946	1.347609018 Hartree
49	C4 Ryd(4s)	0.000120534	3.962778930 Hartree
50	C4 Val(2p)	1.050842577	-0.016588733 Hartree
51	C4 Ryd(3p)	0.005408533	1.076907434 Hartree
52	C4 Val(2p)	0.795193051	0.008982985 Hartree
53	C4 Ryd(3p)	0.006684478	0.991655006 Hartree
54	C4 Val(2p)	0.975316997	-0.115354833 Hartree
55	C4 Ryd(3p)	0.000620386	0.711446319 Hartree
56	C4 Ryd(3d)	0.001305296	2.495763296 Hartree
57	C4 Ryd(3d)	0.000641651	1.978077626 Hartree
58	C4 Ryd(3d)	0.002036198	2.053479191 Hartree
59	C4 Ryd(3d)	0.001254180	2.507677957 Hartree
60	C4 Ryd(3d)	0.000635288	2.380098388 Hartree
61	C5 Cor(1s)	1.999996878	-10.552785459 Hartree
62	C5 Val(2s)	0.889723455	-0.061255618 Hartree
63	C5 Ryd(3s)	0.000575502	1.131187093 Hartree
64	C5 Ryd(4s)	0.000071765	4.262286076 Hartree
65	C5 Val(2p)	1.081270541	-0.025602952 Hartree
66	C5 Ryd(3p)	0.004810433	1.295181743 Hartree
67	C5 Val(2p)	1.100586123	-0.021914229 Hartree
68	C5 Ryd(3p)	0.005704321	1.218042120 Hartree
69	C5 Val(2p)	1.072273894	-0.105096555 Hartree
70	C5 Ryd(3p)	0.001143762	0.775318326 Hartree
71	C5 Ryd(3d)	0.000736270	2.541721399 Hartree
72	C5 Ryd(3d)	0.000498259	1.971283491 Hartree
73	C5 Ryd(3d)	0.000541507	2.030760337 Hartree
74	C5 Ryd(3d)	0.000457609	2.514223572 Hartree
75	C5 Ryd(3d)	0.000521879	2.360522324 Hartree
76	C6 Cor(1s)	1.999996740	-10.544088762 Hartree
77	C6 Val(2s)	0.953361264	-0.082810138 Hartree
78	C6 Ryd(3s)	0.000579751	1.395277519 Hartree
79	C6 Ryd(4s)	0.000035625	3.991139020 Hartree
80	C6 Val(2p)	1.144325967	-0.020514641 Hartree
81	C6 Ryd(3p)	0.004842426	1.083472018 Hartree
82	C6 Val(2p)	1.115623583	-0.017268546 Hartree
83	C6 Ryd(3p)	0.004327151	0.947025555 Hartree
84	C6 Val(2p)	0.982398510	-0.094276274 Hartree
85	C6 Ryd(3p)	0.000697711	0.699606383 Hartree
86	C6 Ryd(3d)	0.000824205	2.419046335 Hartree
87	C6 Ryd(3d)	0.000540064	1.939282014 Hartree
88	C6 Ryd(3d)	0.000452630	1.972654082 Hartree
89	C6 Ryd(3d)	0.000704295	2.441893633 Hartree
90	C6 Ryd(3d)	0.000654470	2.283519560 Hartree
91	C7 Cor(1s)	1.999996744	-10.547457404 Hartree
92	C7 Val(2s)	0.955844921	-0.094793639 Hartree
93	C7 Ryd(3s)	0.000644158	1.416298851 Hartree
94	C7 Ryd(4s)	0.000030539	3.954867376 Hartree
95	C7 Val(2p)	1.068329186	-0.000414666 Hartree
96	C7 Ryd(3p)	0.004658378	0.779769552 Hartree
97	C7 Val(2p)	1.182685743	-0.048367165 Hartree
98	C7 Ryd(3p)	0.004855559	1.142829619 Hartree
99	C7 Val(2p)	1.034083685	-0.103969135 Hartree
100	C7 Ryd(3p)	0.000954199	0.693065440 Hartree
101	C7 Ryd(3d)	0.000750540	2.412989147 Hartree
102	C7 Ryd(3d)	0.000583398	2.002299934 Hartree
103	C7 Ryd(3d)	0.000421131	1.896616845 Hartree
104	C7 Ryd(3d)	0.000777077	2.404580768 Hartree
105	C7 Ryd(3d)	0.000668435	2.273922257 Hartree
106	C8 Cor(1s)	1.999996796	-10.558214902 Hartree
107	C8 Val(2s)	0.959549423	-0.107305995 Hartree
108	C8 Ryd(3s)	0.000539671	1.379489686 Hartree
109	C8 Ryd(4s)	0.000049620	3.972513344 Hartree
110	C8 Val(2p)	1.204459073	-0.064284258 Hartree
111	C8 Ryd(3p)	0.003688567	1.174074679 Hartree
112	C8 Val(2p)	1.074780149	-0.024441110 Hartree
113	C8 Ryd(3p)	0.003709873	0.848821421 Hartree
114	C8 Val(2p)	1.053918025	-0.118540302 Hartree
115	C8 Ryd(3p)	0.000933784	0.685108486 Hartree
116	C8 Ryd(3d)	0.000565741	2.441748010 Hartree
117	C8 Ryd(3d)	0.000381031	1.862285462 Hartree
118	C8 Ryd(3d)	0.000670300	2.017624597 Hartree
119	C8 Ryd(3d)	0.000931759	2.390803320 Hartree
120	C8 Ryd(3d)	0.000765169	2.273330115 Hartree
121	H9 Val(1s)	0.751316686	0.118661360 Hartree
122	H9 Ryd(2s)	0.000736926	0.675991180 Hartree
123	H10 Val(1s)	0.751187045	0.139529869 Hartree
124	H10 Ryd(2s)	0.000641454	0.625285325 Hartree
125	H11 Val(1s)	0.731616949	0.161505759 Hartree
126	H11 Ryd(2s)	0.001203137	0.679441025 Hartree
127	C12 Cor(1s)	1.999997174	-10.587150615 Hartree
128	C12 Val(2s)	0.931196475	-0.099523717 Hartree
129	C12 Ryd(3s)	0.005120066	1.087117072 Hartree
130	C12 Ryd(4s)	0.000096908	3.976141236 Hartree
131	C12 Val(2p)	0.958388051	0.021422199 Hartree
132	C12 Ryd(3p)	0.003448515	0.892212852 Hartree
133	C12 Val(2p)	1.104588885	-0.026877758 Hartree
134	C12 Ryd(3p)	0.006866255	1.052753206 Hartree
135	C12 Val(2p)	0.874070866	-0.102531487 Hartree
136	C12 Ryd(3p)	0.001363776	0.681965646 Hartree
137	C12 Ryd(3d)	0.000966030	2.483195704 Hartree
138	C12 Ryd(3d)	0.001057381	2.032071173 Hartree
139	C12 Ryd(3d)	0.000722977	1.966058572 Hartree
140	C12 Ryd(3d)	0.002017093	2.517587259 Hartree
141	C12 Ryd(3d)	0.000534588	2.280656607 Hartree
142	N13 Cor(1s)	1.999997780	-14.750394793 Hartree
143	N13 Val(2s)	1.358981618	-0.407280926 Hartree
144	N13 Ryd(3s)	0.001397557	1.930285274 Hartree
145	N13 Ryd(4s)	0.000018511	3.812438974 Hartree
146	N13 Val(2p)	1.226798757	-0.130115725 Hartree
147	N13 Ryd(3p)	0.002981152	1.294138576 Hartree
148	N13 Val(2p)	1.670039881	-0.242571431 Hartree
149	N13 Ryd(3p)	0.005635136	1.013328069 Hartree
150	N13 Val(2p)	1.175676801	-0.178695162 Hartree
151	N13 Ryd(3p)	0.001658273	0.916894352 Hartree
152	N13 Ryd(3d)	0.002560081	2.582806543 Hartree
153	N13 Ryd(3d)	0.000476880	2.052147220 Hartree
154	N13 Ryd(3d)	0.002870921	1.969005684 Hartree
155	N13 Ryd(3d)	0.002146020	2.324520991 Hartree
156	N13 Ryd(3d)	0.001725385	2.230282078 Hartree
157	C14 Cor(1s)	1.999996468	-10.568835315 Hartree
158	C14 Val(2s)	0.848710902	-0.045687872 Hartree
159	C14 Ryd(3s)	0.001164649	1.138419294 Hartree
160	C14 Ryd(4s)	0.000114609	4.202004101 Hartree
161	C14 Val(2p)	0.926137091	0.020728257 Hartree
162	C14 Ryd(3p)	0.006295589	1.147116831 Hartree
163	C14 Val(2p)	1.048151655	-0.020275618 Hartree
164	C14 Ryd(3p)	0.005954869	0.981480579 Hartree
165	C14 Val(2p)	1.032806707	-0.070668341 Hartree
166	C14 Ryd(3p)	0.001562505	0.810168710 Hartree
167	C14 Ryd(3d)	0.001210447	2.451410371 Hartree
168	C14 Ryd(3d)	0.000969647	2.199611991 Hartree
169	C14 Ryd(3d)	0.000536073	2.317061414 Hartree
170	C14 Ryd(3d)	0.000884696	2.406533350 Hartree
171	C14 Ryd(3d)	0.000574562	2.176368304 Hartree
172	C15 Cor(1s)	1.999996843	-10.536943980 Hartree
173	C15 Val(2s)	0.958859470	-0.082332456 Hartree
174	C15 Ryd(3s)	0.000708714	1.319901904 Hartree
175	C15 Ryd(4s)	0.000054230	4.075649485 Hartree
176	C15 Val(2p)	1.067216663	0.004746419 Hartree
177	C15 Ryd(3p)	0.004586701	0.834745246 Hartree
178	C15 Val(2p)	1.149510848	-0.053467554 Hartree
179	C15 Ryd(3p)	0.003902005	1.052473390 Hartree
180	C15 Val(2p)	1.040866008	-0.074965558 Hartree
181	C15 Ryd(3p)	0.001963336	0.789740699 Hartree
182	C15 Ryd(3d)	0.000758269	2.317599190 Hartree
183	C15 Ryd(3d)	0.000580140	2.143579707 Hartree
184	C15 Ryd(3d)	0.000693253	2.167435058 Hartree
185	C15 Ryd(3d)	0.000621448	2.335456686 Hartree
186	C15 Ryd(3d)	0.000490826	2.103697634 Hartree
187	C16 Cor(1s)	1.999996879	-10.538982981 Hartree
188	C16 Val(2s)	0.952550834	-0.079779241 Hartree
189	C16 Ryd(3s)	0.000512699	1.405181236 Hartree
190	C16 Ryd(4s)	0.000047166	3.976406768 Hartree
191	C16 Val(2p)	1.121708841	-0.017115199 Hartree
192	C16 Ryd(3p)	0.004005119	0.974294411 Hartree
193	C16 Val(2p)	1.091438104	-0.033118270 Hartree
194	C16 Ryd(3p)	0.003351286	0.890905173 Hartree
195	C16 Val(2p)	1.055427491	-0.078923843 Hartree
196	C16 Ryd(3p)	0.001635177	0.809182066 Hartree
197	C16 Ryd(3d)	0.000752999	2.324200280 Hartree
198	C16 Ryd(3d)	0.000668026	2.079986908 Hartree
199	C16 Ryd(3d)	0.000677193	2.229509547 Hartree
200	C16 Ryd(3d)	0.000638687	2.327374048 Hartree
201	C16 Ryd(3d)	0.000469828	2.081224956 Hartree
202	C17 Cor(1s)	1.999997036	-10.547614291 Hartree
203	C17 Val(2s)	0.886083801	-0.060723762 Hartree
204	C17 Ryd(3s)	0.000281986	1.074406639 Hartree
205	C17 Ryd(4s)	0.000055891	4.329147643 Hartree
206	C17 Val(2p)	1.062320179	-0.009969896 Hartree
207	C17 Ryd(3p)	0.004059898	1.214635091 Hartree
208	C17 Val(2p)	1.063321718	-0.022172493 Hartree
209	C17 Ryd(3p)	0.003144906	0.928356228 Hartree
210	C17 Val(2p)	1.021650017	-0.062639702 Hartree
211	C17 Ryd(3p)	0.002310789	0.811287937 Hartree
212	C17 Ryd(3d)	0.000634445	2.343707137 Hartree
213	C17 Ryd(3d)	0.000581785	2.145549290 Hartree
214	C17 Ryd(3d)	0.000516622	2.297289334 Hartree
215	C17 Ryd(3d)	0.000600105	2.340938207 Hartree
216	C17 Ryd(3d)	0.000522576	2.121671724 Hartree
217	C18 Cor(1s)	1.999996883	-10.540055120 Hartree
218	C18 Val(2s)	0.951106465	-0.080007279 Hartree
219	C18 Ryd(3s)	0.000603467	1.375278219 Hartree
220	C18 Ryd(4s)	0.000047497	4.001517655 Hartree
221	C18 Val(2p)	1.071752082	0.001393589 Hartree
222	C18 Ryd(3p)	0.003565922	0.820795758 Hartree
223	C18 Val(2p)	1.147426332	-0.057182153 Hartree
224	C18 Ryd(3p)	0.003891306	1.044094691 Hartree
225	C18 Val(2p)	1.048377850	-0.075701008 Hartree
226	C18 Ryd(3p)	0.001865649	0.800458884 Hartree
227	C18 Ryd(3d)	0.000690187	2.295947644 Hartree
228	C18 Ryd(3d)	0.000590703	2.150622898 Hartree
229	C18 Ryd(3d)	0.000721413	2.184124224 Hartree
230	C18 Ryd(3d)	0.000698264	2.324416055 Hartree
231	C18 Ryd(3d)	0.000489957	2.083528728 Hartree
232	C19 Cor(1s)	1.999996819	-10.540487096 Hartree
233	C19 Val(2s)	0.958277266	-0.085947019 Hartree
234	C19 Ryd(3s)	0.000807888	1.215751864 Hartree
235	C19 Ryd(4s)	0.000067228	4.179110816 Hartree
236	C19 Val(2p)	1.128851468	-0.022647878 Hartree
237	C19 Ryd(3p)	0.003613665	1.002073366 Hartree
238	C19 Val(2p)	1.079642076	-0.038000706 Hartree
239	C19 Ryd(3p)	0.003346917	0.873641992 Hartree
240	C19 Val(2p)	1.079613455	-0.081525991 Hartree
241	C19 Ryd(3p)	0.001697311	0.839251359 Hartree
242	C19 Ryd(3d)	0.000685641	2.316036003 Hartree
243	C19 Ryd(3d)	0.000669635	2.089343868 Hartree
244	C19 Ryd(3d)	0.000714954	2.249800645 Hartree
245	C19 Ryd(3d)	0.000632429	2.334464109 Hartree
246	C19 Ryd(3d)	0.000468060	2.077444308 Hartree
247	H20 Val(1s)	0.753297223	0.136935000 Hartree
248	H20 Ryd(2s)	0.000981867	0.667126859 Hartree
249	H21 Val(1s)	0.759015082	0.135496263 Hartree
250	H21 Ryd(2s)	0.000899208	0.642079285 Hartree
251	C22 Cor(1s)	1.999995192	-10.535993417 Hartree
252	C22 Val(2s)	1.096395734	-0.191993227 Hartree
253	C22 Ryd(3s)	0.000218676	1.413983495 Hartree
254	C22 Ryd(4s)	0.000011805	4.204026321 Hartree
255	C22 Val(2p)	1.101471564	-0.058604083 Hartree
256	C22 Ryd(3p)	0.000900708	0.582842497 Hartree
257	C22 Val(2p)	1.244711368	-0.093999377 Hartree
258	C22 Ryd(3p)	0.002060719	0.709196717 Hartree
259	C22 Val(2p)	1.254833753	-0.096755997 Hartree
260	C22 Ryd(3p)	0.001021399	0.699480414 Hartree
261	C22 Ryd(3d)	0.000394823	2.073945387 Hartree
262	C22 Ryd(3d)	0.000925136	2.119436560 Hartree
263	C22 Ryd(3d)	0.000619994	1.986676428 Hartree
264	C22 Ryd(3d)	0.001006033	2.264764976 Hartree
265	C22 Ryd(3d)	0.000896741	2.158814955 Hartree
266	H23 Val(1s)	0.748834180	0.125063712 Hartree
267	H23 Ryd(2s)	0.000809648	0.713988174 Hartree
268	H24 Val(1s)	0.754209113	0.124369100 Hartree
269	H24 Ryd(2s)	0.000717778	0.720122369 Hartree
270	H25 Val(1s)	0.755850323	0.124297000 Hartree
271	H25 Ryd(2s)	0.000696879	0.721756882 Hartree
272	H26 Val(1s)	0.758885396	0.136601777 Hartree
273	H26 Ryd(2s)	0.000863772	0.641003276 Hartree
274	H27 Val(1s)	0.746612718	0.148922867 Hartree
275	H27 Ryd(2s)	0.001153020	0.638823771 Hartree
276	H28 Val(1s)	0.785144705	0.109457676 Hartree
277	H28 Ryd(2s)	0.002797269	0.726850666 Hartree
278	O29 Cor(1s)	1.999998315	-19.669744376 Hartree
279	O29 Val(2s)	1.652488046	-0.817786974 Hartree
280	O29 Ryd(3s)	0.000261330	2.607020079 Hartree
281	O29 Ryd(4s)	0.000053010	3.377642548 Hartree
282	O29 Val(2p)	1.718869592	-0.383023139 Hartree
283	O29 Ryd(3p)	0.001317629	1.419029141 Hartree
284	O29 Val(2p)	1.465016362	-0.332482541 Hartree
285	O29 Ryd(3p)	0.001625245	1.270517423 Hartree
286	O29 Val(2p)	1.862074532	-0.385858607 Hartree
287	O29 Ryd(3p)	0.001787561	1.061806938 Hartree
288	O29 Ryd(3d)	0.002396069	2.336156300 Hartree
289	O29 Ryd(3d)	0.001989068	1.823713472 Hartree
290	O29 Ryd(3d)	0.000937315	2.022187865 Hartree
291	O29 Ryd(3d)	0.003009920	2.410925431 Hartree
292	O29 Ryd(3d)	0.001973244	2.206535040 Hartree
293	H30 Val(1s)	0.479700323	0.198806960 Hartree
294	H30 Ryd(2s)	0.001936202	0.712678625 Hartree
295	H31 Val(1s)	0.764015224	0.102660151 Hartree
296	H31 Ryd(2s)	0.000351478	0.639288405 Hartree
297	H32 Val(1s)	0.787175379	0.077399659 Hartree
298	H32 Ryd(2s)	0.001428864	0.699647839 Hartree
299	H33 Val(1s)	0.787339130	0.077376121 Hartree
300	H33 Ryd(2s)	0.001424905	0.699873756 Hartree

Natural Hybrid Orbitals

Display Range		- / 300
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994275	-10.613360536 Hartree
2	CR(1)O2 s(100.00%)	1.999998519	-19.688332539 Hartree
3	CR(1)C3 s(100.00%)	1.999995638	-10.613751114 Hartree
4	CR(1)C4 s(100.00%)	1.999995661	-10.614863195 Hartree
5	CR(1)C5 s(100.00%)	1.999996878	-10.552785459 Hartree
6	CR(1)C6 s(100.00%)	1.999996740	-10.544088762 Hartree
7	CR(1)C7 s(100.00%)	1.999996744	-10.547457404 Hartree
8	CR(1)C8 s(100.00%)	1.999996796	-10.558214902 Hartree
9	CR(1)C12 s(100.00%)	1.999997174	-10.587150615 Hartree
10	CR(1)N13 s(100.00%)	1.999997780	-14.750394793 Hartree
11	CR(1)C14 s(100.00%)	1.999996468	-10.568835315 Hartree
12	CR(1)C15 s(100.00%)	1.999996843	-10.536943980 Hartree
13	CR(1)C16 s(100.00%)	1.999996879	-10.538982981 Hartree
14	CR(1)C17 s(100.00%)	1.999997036	-10.547614291 Hartree
15	CR(1)C18 s(100.00%)	1.999996883	-10.540055120 Hartree
16	CR(1)C19 s(100.00%)	1.999996819	-10.540487096 Hartree
17	CR(1)C22 s(100.00%)	1.999995192	-10.535993417 Hartree
18	CR(1)O29 s(100.00%)	1.999998315	-19.669744376 Hartree
19	LP(1)O2 s(37.81%)p1.64(62.12%)d0.00(0.07%)	1.959379754	-0.591555098 Hartree
20	LP(2)O2 s(0.00%)p1.00(99.90%)d0.00(0.10%)	1.874622194	-0.401020639 Hartree
21	LP(1)N13 s(28.27%)p2.53(71.60%)d0.00(0.13%)	1.901972042	-0.358011362 Hartree
22	LP(1)O29 s(43.47%)p1.30(56.44%)d0.00(0.09%)	1.977359612	-0.605689503 Hartree
23	LP(2)O29 s(0.00%)p1.00(99.86%)d0.00(0.14%)	1.876597560	-0.389789565 Hartree
24	BD(1)C1(O2) 1s(20.32%)p3.91(79.45%)d0.01(0.23%)	0.626460605	-0.019374074 Hartree
25	BD(1)O2(C1) 2s(29.44%)p2.39(70.43%)d0.00(0.13%)	1.373686190	-0.465590454 Hartree
26	BD(1)C1(H31) 1s(26.27%)p2.80(73.64%)d0.00(0.09%)	1.234253085	-0.160958151 Hartree
27	BD(1)H31(C1) 31s(100.00%)	0.764014753	0.103134864 Hartree
28	BD(1)C1(H32) 1s(26.74%)p2.74(73.17%)d0.00(0.09%)	1.226867134	-0.168985008 Hartree
29	BD(1)H32(C1) 32s(100.00%)	0.787163795	0.079704542 Hartree
30	BD(1)C1(H33) 1s(26.74%)p2.74(73.17%)d0.00(0.09%)	1.226706326	-0.168911463 Hartree
31	BD(1)H33(C1) 33s(100.00%)	0.787327617	0.079674292 Hartree
32	BD(1)O2(C3) 2s(32.70%)p2.05(67.16%)d0.00(0.14%)	1.354457485	-0.465136488 Hartree
33	BD(1)C3(O2) 3s(25.05%)p2.98(74.79%)d0.01(0.16%)	0.662739325	0.004106027 Hartree
34	BD(1)C3(C4) 3s(34.87%)p1.87(65.07%)d0.00(0.05%)	1.010559899	-0.047642001 Hartree
35	BD(1)C4(C3) 4s(35.94%)p1.78(64.01%)d0.00(0.05%)	0.998946473	-0.043704454 Hartree
36	BD(1)C3(C8) 3s(39.89%)p1.51(60.07%)d0.00(0.04%)	1.014762802	-0.036787152 Hartree
37	BD(1)C8(C3) 8s(34.29%)p1.91(65.64%)d0.00(0.07%)	0.989248767	-0.016658247 Hartree
38	BD(2)C3(C8) 3s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.043425995	-0.129613948 Hartree
39	BD(2)C8(C3) 8s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.053831113	-0.121054265 Hartree
40	BD(1)C4(C5) 4s(38.22%)p1.62(61.75%)d0.00(0.04%)	0.994146494	-0.017277392 Hartree
41	BD(1)C5(C4) 5s(33.34%)p2.00(66.61%)d0.00(0.05%)	1.004395691	-0.020634710 Hartree
42	BD(2)C4(C5) 4s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.980261175	-0.118239574 Hartree
43	BD(2)C5(C4) 5s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.071571307	-0.107215143 Hartree
44	BD(1)C4(O29) 4s(25.65%)p2.89(74.21%)d0.01(0.15%)	0.676977225	-0.002759108 Hartree
45	BD(1)O29(C4) 29s(34.21%)p1.92(65.62%)d0.00(0.17%)	1.332858576	-0.453853553 Hartree
46	BD(1)C5(C6) 5s(34.86%)p1.87(65.11%)d0.00(0.04%)	1.029061685	-0.021382585 Hartree
47	BD(1)C6(C5) 6s(34.07%)p1.93(65.87%)d0.00(0.06%)	0.962553797	0.014001919 Hartree
48	BD(1)C5(C12) 5s(31.74%)p2.15(68.22%)d0.00(0.04%)	1.040430053	-0.057774005 Hartree
49	BD(1)C12(C5) 12s(33.66%)p1.97(66.29%)d0.00(0.05%)	0.965520425	-0.024449121 Hartree
50	BD(1)C6(C7) 6s(36.18%)p1.76(63.76%)d0.00(0.06%)	0.996169661	0.008885949 Hartree
51	BD(1)C7(C6) 7s(36.07%)p1.77(63.87%)d0.00(0.06%)	0.997300163	0.006083616 Hartree
52	BD(2)C6(C7) 6s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.978979312	-0.095982126 Hartree
53	BD(2)C7(C6) 7s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.030547429	-0.106529431 Hartree
54	BD(1)C6(H11) 6s(29.69%)p2.37(70.25%)d0.00(0.06%)	1.262510388	-0.124143756 Hartree
55	BD(1)H11(C6) 11s(100.00%)	0.731610609	0.163202405 Hartree
56	BD(1)C7(C8) 7s(34.46%)p1.90(65.48%)d0.00(0.06%)	0.975225500	-0.002375142 Hartree
57	BD(1)C8(C7) 8s(36.17%)p1.76(63.78%)d0.00(0.05%)	1.014056707	-0.018395016 Hartree
58	BD(1)C7(H10) 7s(29.41%)p2.40(70.53%)d0.00(0.06%)	1.243303535	-0.126774062 Hartree
59	BD(1)H10(C7) 10s(100.00%)	0.751185358	0.140383527 Hartree
60	BD(1)C8(H9) 8s(29.47%)p2.39(70.47%)d0.00(0.06%)	1.240193480	-0.141249171 Hartree
61	BD(1)H9(C8) 9s(100.00%)	0.751315427	0.119410762 Hartree
62	BD(1)C12(N13) 12s(33.93%)p1.94(65.97%)d0.00(0.10%)	0.806445355	0.094394631 Hartree
63	BD(1)N13(C12) 13s(39.24%)p1.54(60.59%)d0.00(0.18%)	1.189059384	-0.201365125 Hartree
64	BD(2)C12(N13) 12s(0.40%)p99.99(99.44%)d0.40(0.16%)	0.865868591	-0.098751643 Hartree
65	BD(2)N13(C12) 13s(0.36%)p99.99(99.38%)d0.72(0.26%)	1.174196198	-0.177104944 Hartree
66	BD(1)C12(H28) 12s(32.08%)p2.11(67.84%)d0.00(0.07%)	1.237726653	-0.149119095 Hartree
67	BD(1)H28(C12) 28s(100.00%)	0.785088208	0.114204719 Hartree
68	BD(1)N13(C14) 13s(32.11%)p2.11(67.76%)d0.00(0.14%)	1.178511784	-0.211487248 Hartree
69	BD(1)C14(N13) 14s(28.91%)p2.46(71.01%)d0.00(0.07%)	0.825024761	0.012749707 Hartree
70	BD(1)C14(C15) 14s(34.95%)p1.86(65.01%)d0.00(0.04%)	1.015393096	-0.010575135 Hartree
71	BD(1)C15(C14) 15s(34.78%)p1.87(65.16%)d0.00(0.06%)	0.982415780	0.010410875 Hartree
72	BD(1)C14(C19) 14s(35.99%)p1.78(63.97%)d0.00(0.04%)	1.012535607	-0.012684560 Hartree
73	BD(1)C19(C14) 19s(34.76%)p1.88(65.18%)d0.00(0.06%)	0.993503458	0.004216498 Hartree
74	BD(2)C14(C19) 14s(0.01%)p1.00(99.96%)d0.00(0.03%)	1.005766816	-0.096533397 Hartree
75	BD(2)C19(C14) 19s(0.02%)p99.99(99.94%)d2.36(0.04%)	1.019021488	-0.099678378 Hartree
76	BD(1)C15(C16) 15s(35.95%)p1.78(63.99%)d0.00(0.06%)	0.994364188	0.012637877 Hartree
77	BD(1)C16(C15) 16s(35.73%)p1.80(64.22%)d0.00(0.06%)	0.996324090	0.009955841 Hartree
78	BD(2)C15(C16) 15s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.997611762	-0.093122049 Hartree
79	BD(2)C16(C15) 16s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.006046413	-0.096100607 Hartree
80	BD(1)C15(H27) 15s(29.21%)p2.42(70.73%)d0.00(0.06%)	1.246875311	-0.118083553 Hartree
81	BD(1)H27(C15) 27s(100.00%)	0.746608950	0.150193789 Hartree
82	BD(1)C16(C17) 16s(35.58%)p1.81(64.36%)d0.00(0.06%)	0.986827474	0.012709057 Hartree
83	BD(1)C17(C16) 17s(34.09%)p1.93(65.86%)d0.00(0.05%)	1.011642994	-0.002216827 Hartree
84	BD(1)C16(H26) 16s(28.63%)p2.49(71.31%)d0.00(0.07%)	1.236446812	-0.118539579 Hartree
85	BD(1)H26(C16) 26s(100.00%)	0.758882684	0.137666503 Hartree
86	BD(1)C17(C18) 17s(34.28%)p1.92(65.67%)d0.00(0.05%)	1.010772024	-0.000298536 Hartree
87	BD(1)C18(C17) 18s(35.74%)p1.80(64.20%)d0.00(0.06%)	0.987599758	0.013410854 Hartree
88	BD(2)C17(C18) 17s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.997693855	-0.088742603 Hartree
89	BD(2)C18(C17) 18s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.006810716	-0.096556982 Hartree
90	BD(1)C17(C22) 17s(31.56%)p2.17(68.41%)d0.00(0.03%)	1.015399222	-0.057109845 Hartree
91	BD(1)C22(C17) 22s(28.86%)p2.46(71.09%)d0.00(0.05%)	0.983482092	-0.045255617 Hartree
92	BD(1)C18(C19) 18s(35.58%)p1.81(64.36%)d0.00(0.06%)	0.992434799	0.008565581 Hartree
93	BD(1)C19(C18) 19s(36.06%)p1.77(63.88%)d0.00(0.06%)	0.998236253	0.007562534 Hartree
94	BD(1)C18(H21) 18s(28.61%)p2.49(71.33%)d0.00(0.07%)	1.236400258	-0.119497161 Hartree
95	BD(1)H21(C18) 21s(100.00%)	0.759012170	0.136599815 Hartree
96	BD(1)C19(H20) 19s(29.09%)p2.44(70.85%)d0.00(0.06%)	1.240112974	-0.122919394 Hartree
97	BD(1)H20(C19) 20s(100.00%)	0.753294113	0.138095362 Hartree
98	BD(1)C22(H23) 22s(23.43%)p3.26(76.49%)d0.00(0.08%)	1.240468007	-0.126624842 Hartree
99	BD(1)H23(C22) 23s(100.00%)	0.748833008	0.125830608 Hartree
100	BD(1)C22(H24) 22s(23.81%)p3.20(76.12%)d0.00(0.08%)	1.239266288	-0.125416194 Hartree
101	BD(1)H24(C22) 24s(100.00%)	0.754208872	0.124714585 Hartree
102	BD(1)C22(H25) 22s(23.89%)p3.18(76.03%)d0.00(0.08%)	1.238613302	-0.125014757 Hartree
103	BD(1)H25(C22) 25s(100.00%)	0.755850173	0.124569509 Hartree
104	BD(1)O29(H30) 29s(22.26%)p3.48(77.52%)d0.01(0.22%)	1.523612404	-0.472002074 Hartree
105	BD(1)H30(O29) 30s(100.00%)	0.479659563	0.205154197 Hartree
106	RY(1)C1 s(18.66%)p3.12(58.16%)d1.24(23.18%)	0.002295332	1.182772716 Hartree
107	RY(2)C1 s(2.76%)p34.64(95.67%)d0.57(1.57%)	0.001608407	0.724438519 Hartree
108	RY(3)C1 s(0.00%)p1.00(5.30%)d17.86(94.70%)	0.001438611	1.986476241 Hartree
109	RY(4)C1 s(9.17%)p2.12(19.46%)d7.78(71.37%)	0.000295938	1.763181020 Hartree
110	RY(5)C1 s(0.73%)p99.99(87.22%)d16.44(12.05%)	0.000280504	0.776995989 Hartree
111	RY(6)C1 s(12.99%)p0.13(1.65%)d6.57(85.36%)	0.000025704	2.199260496 Hartree
112	RY(7)C1 s(57.46%)p0.10(6.01%)d0.64(36.52%)	0.000004505	2.886085689 Hartree
113	RY(8)C1 s(45.47%)p0.39(17.94%)d0.80(36.60%)	0.000002064	1.389258571 Hartree
114	RY(9)C1 s(0.02%)p98.47(2.10%)d99.99(97.88%)	0.000001031	1.958012404 Hartree
115	RY(10)C1 s(52.66%)p0.13(7.06%)d0.76(40.28%)	0.000000323	2.954706748 Hartree
116	RY(1)O2 s(0.02%)p99.99(97.41%)d99.99(2.56%)	0.002919999	1.116114966 Hartree
117	RY(2)O2 s(20.43%)p3.50(71.45%)d0.40(8.13%)	0.002747055	1.254066280 Hartree
118	RY(3)O2 s(14.82%)p4.84(71.74%)d0.91(13.44%)	0.000580982	1.889406318 Hartree
119	RY(4)O2 s(0.01%)p1.00(0.17%)d99.99(99.82%)	0.000214209	2.007031957 Hartree
120	RY(5)O2 s(65.27%)p0.48(31.12%)d0.06(3.61%)	0.000174134	2.321141026 Hartree
121	RY(6)O2 s(4.55%)p3.02(13.77%)d17.94(81.68%)	0.000081528	2.224268504 Hartree
122	RY(7)O2 s(69.06%)p0.00(0.34%)d0.44(30.60%)	0.000038848	3.199910572 Hartree
123	RY(8)O2 s(15.00%)p0.49(7.39%)d5.17(77.61%)	0.000018154	2.526972581 Hartree
124	RY(9)O2 s(10.89%)p0.41(4.50%)d7.77(84.61%)	0.000013207	2.503306786 Hartree
125	RY(10)O2 s(0.00%)p1.00(2.50%)d39.04(97.50%)	0.000008820	1.924717837 Hartree
126	RY(1)C3 s(2.92%)p32.70(95.58%)d0.51(1.50%)	0.005924055	1.050403607 Hartree
127	RY(2)C3 s(0.44%)p99.99(83.24%)d36.82(16.32%)	0.003775781	1.347149840 Hartree
128	RY(3)C3 s(0.00%)p1.00(5.34%)d17.74(94.66%)	0.002045116	1.948712733 Hartree
129	RY(4)C3 s(56.71%)p0.06(3.31%)d0.71(39.98%)	0.001115954	1.780831615 Hartree
130	RY(5)C3 s(0.00%)p1.00(17.75%)d4.63(82.25%)	0.000699761	1.748467071 Hartree
131	RY(6)C3 s(0.01%)p1.00(76.95%)d0.30(23.04%)	0.000540526	0.981676618 Hartree
132	RY(7)C3 s(48.96%)p0.01(0.33%)d1.04(50.71%)	0.000287633	2.009463214 Hartree
133	RY(8)C3 s(4.97%)p3.14(15.62%)d15.99(79.41%)	0.000122940	2.296338831 Hartree
134	RY(9)C3 s(85.65%)p0.02(1.87%)d0.15(12.48%)	0.000067030	3.944264587 Hartree
135	RY(10)C3 s(0.51%)p0.26(0.13%)d99.99(99.35%)	0.000005051	2.408952308 Hartree
136	RY(1)C4 s(2.42%)p39.50(95.66%)d0.79(1.91%)	0.006547592	1.027893371 Hartree
137	RY(2)C4 s(0.60%)p99.99(93.54%)d9.79(5.86%)	0.003692475	1.140341896 Hartree
138	RY(3)C4 s(0.00%)p1.00(0.59%)d99.99(99.41%)	0.002311344	2.004987302 Hartree
139	RY(4)C4 s(41.15%)p0.05(1.86%)d1.38(56.99%)	0.001329343	2.080444208 Hartree
140	RY(5)C4 s(0.01%)p1.00(5.06%)d18.77(94.94%)	0.000682942	1.898311413 Hartree
141	RY(6)C4 s(25.40%)p0.25(6.34%)d2.69(68.26%)	0.000491439	2.095832945 Hartree
142	RY(7)C4 s(0.01%)p99.99(94.38%)d99.99(5.60%)	0.000379527	0.776558621 Hartree
143	RY(8)C4 s(36.14%)p0.05(1.86%)d1.72(61.99%)	0.000169456	2.073068768 Hartree
144	RY(9)C4 s(92.78%)p0.01(0.70%)d0.07(6.52%)	0.000070635	3.984831684 Hartree
145	RY(10)C4 s(1.69%)p0.05(0.08%)d58.26(98.23%)	0.000003874	2.410755479 Hartree
146	RY(1)C5 s(0.18%)p99.99(97.59%)d12.47(2.23%)	0.006240499	1.314429745 Hartree
147	RY(2)C5 s(0.83%)p99.99(93.87%)d6.40(5.30%)	0.004452347	1.380024377 Hartree
148	RY(3)C5 s(0.63%)p99.99(84.38%)d23.66(14.98%)	0.001144864	0.952616539 Hartree
149	RY(4)C5 s(0.66%)p5.50(3.62%)d99.99(95.73%)	0.000632569	1.934986765 Hartree
150	RY(5)C5 s(96.16%)p0.01(0.87%)d0.03(2.96%)	0.000536355	1.186997482 Hartree
151	RY(6)C5 s(0.78%)p15.01(11.65%)d99.99(87.57%)	0.000247234	1.804516568 Hartree
152	RY(7)C5 s(33.48%)p0.09(3.05%)d1.90(63.47%)	0.000104137	3.059369378 Hartree
153	RY(8)C5 s(30.56%)p0.05(1.61%)d2.22(67.83%)	0.000071119	3.028989702 Hartree
154	RY(9)C5 s(36.38%)p0.09(3.43%)d1.65(60.18%)	0.000023320	3.073611310 Hartree
155	RY(10)C5 s(0.40%)p0.02(0.01%)d99.99(99.59%)	0.000004141	2.358121705 Hartree
156	RY(1)C6 s(0.16%)p99.99(94.96%)d29.58(4.88%)	0.004665587	1.285339842 Hartree
157	RY(2)C6 s(0.25%)p99.99(97.34%)d9.66(2.41%)	0.003005763	0.875244202 Hartree
158	RY(3)C6 s(0.00%)p1.00(39.60%)d1.53(60.40%)	0.000746032	1.466469967 Hartree
159	RY(4)C6 s(0.03%)p99.99(54.95%)d99.99(45.02%)	0.000464753	1.259442480 Hartree
160	RY(5)C6 s(69.54%)p0.02(1.08%)d0.42(29.38%)	0.000157795	1.513138970 Hartree
161	RY(6)C6 s(26.31%)p0.03(0.85%)d2.77(72.83%)	0.000057804	2.084517010 Hartree
162	RY(7)C6 s(96.28%)p0.00(0.22%)d0.04(3.50%)	0.000026254	4.114651042 Hartree
163	RY(8)C6 s(3.92%)p1.44(5.63%)d23.09(90.45%)	0.000020318	2.325773244 Hartree
164	RY(9)C6 s(0.12%)p44.53(5.51%)d99.99(94.37%)	0.000007255	1.828954969 Hartree
165	RY(10)C6 s(3.44%)p0.01(0.04%)d28.10(96.53%)	0.000002932	2.401752808 Hartree
166	RY(1)C7 s(0.19%)p99.99(93.08%)d34.77(6.73%)	0.004638142	1.311663271 Hartree
167	RY(2)C7 s(0.02%)p99.99(99.17%)d37.54(0.81%)	0.002641102	0.764023119 Hartree
168	RY(3)C7 s(0.00%)p1.00(42.90%)d1.33(57.10%)	0.000784178	1.420201046 Hartree
169	RY(4)C7 s(0.00%)p1.00(50.11%)d1.00(49.89%)	0.000491887	1.315060304 Hartree
170	RY(5)C7 s(93.78%)p0.00(0.22%)d0.06(6.00%)	0.000213517	1.352423562 Hartree
171	RY(6)C7 s(8.26%)p0.09(0.73%)d11.02(91.01%)	0.000105187	2.460270758 Hartree
172	RY(7)C7 s(96.38%)p0.00(0.02%)d0.04(3.61%)	0.000025449	3.930622902 Hartree
173	RY(8)C7 s(0.69%)p9.81(6.82%)d99.99(92.49%)	0.000006869	2.281842809 Hartree
174	RY(9)C7 s(0.72%)p0.15(0.10%)d99.99(99.18%)	0.000002668	2.328583956 Hartree
175	RY(10)C7 s(0.01%)p1.00(7.04%)d13.21(92.96%)	0.000001326	1.794598477 Hartree
176	RY(1)C8 s(0.23%)p99.99(92.20%)d32.57(7.56%)	0.003381269	1.308220357 Hartree
177	RY(2)C8 s(0.93%)p99.99(98.04%)d1.12(1.03%)	0.002426096	0.866545733 Hartree
178	RY(3)C8 s(0.00%)p1.00(54.94%)d0.82(45.06%)	0.000818129	1.258909584 Hartree
179	RY(4)C8 s(0.00%)p1.00(41.95%)d1.38(58.04%)	0.000649870	1.416089298 Hartree
180	RY(5)C8 s(88.88%)p0.02(1.50%)d0.11(9.62%)	0.000205490	1.212837960 Hartree
181	RY(6)C8 s(9.44%)p0.17(1.56%)d9.43(89.01%)	0.000052506	2.353867138 Hartree
182	RY(7)C8 s(62.45%)p0.03(1.63%)d0.58(35.92%)	0.000037604	3.526662959 Hartree
183	RY(8)C8 s(37.47%)p0.14(5.17%)d1.53(57.36%)	0.000022224	2.893902483 Hartree
184	RY(9)C8 s(0.00%)p1.00(3.16%)d30.65(96.84%)	0.000016917	1.825695297 Hartree
185	RY(10)C8 s(0.68%)p0.00(0.00%)d99.99(99.32%)	0.000002015	2.365853345 Hartree
186	RY(1)H9 s(100.00%)	0.000738185	0.675241777 Hartree
187	RY(1)H10 s(100.00%)	0.000643141	0.624431667 Hartree
188	RY(1)H11 s(100.00%)	0.001209477	0.677744380 Hartree
189	RY(1)C12 s(21.16%)p3.34(70.65%)d0.39(8.19%)	0.006597721	1.099413719 Hartree
190	RY(2)C12 s(26.45%)p2.04(54.02%)d0.74(19.53%)	0.004424102	1.374315152 Hartree
191	RY(3)C12 s(13.80%)p5.57(76.82%)d0.68(9.37%)	0.001788574	1.028727069 Hartree
192	RY(4)C12 s(11.21%)p4.79(53.73%)d3.13(35.06%)	0.001259501	1.310101685 Hartree
193	RY(5)C12 s(4.85%)p6.39(30.98%)d13.23(64.17%)	0.000544040	1.673281079 Hartree
194	RY(6)C12 s(40.13%)p0.07(2.76%)d1.42(57.11%)	0.000116602	2.133729717 Hartree
195	RY(7)C12 s(13.13%)p0.66(8.62%)d5.96(78.25%)	0.000097779	2.466074491 Hartree
196	RY(8)C12 s(60.86%)p0.03(1.77%)d0.61(37.37%)	0.000031943	3.549655522 Hartree
197	RY(9)C12 s(4.96%)p0.15(0.74%)d19.02(94.30%)	0.000011961	2.011567367 Hartree
198	RY(10)C12 s(3.37%)p0.11(0.36%)d28.57(96.27%)	0.000004620	2.293307994 Hartree
199	RY(1)N13 s(8.80%)p10.05(88.48%)d0.31(2.72%)	0.005372041	1.014203197 Hartree
200	RY(2)N13 s(0.69%)p99.99(96.65%)d3.88(2.66%)	0.002400936	1.194852922 Hartree
201	RY(3)N13 s(0.55%)p99.99(80.60%)d34.54(18.85%)	0.000909037	1.241268210 Hartree
202	RY(4)N13 s(20.66%)p0.66(13.55%)d3.18(65.79%)	0.000297192	1.924275132 Hartree
203	RY(5)N13 s(46.67%)p0.30(14.16%)d0.84(39.18%)	0.000138253	1.880685899 Hartree
204	RY(6)N13 s(14.93%)p0.16(2.46%)d5.54(82.62%)	0.000062428	2.369264702 Hartree
205	RY(7)N13 s(7.87%)p0.47(3.71%)d11.24(88.42%)	0.000024107	2.220298016 Hartree
206	RY(8)N13 s(17.36%)p0.02(0.37%)d4.74(82.27%)	0.000013838	2.467913875 Hartree
207	RY(9)N13 s(77.61%)p0.01(0.48%)d0.28(21.91%)	0.000006356	3.590101745 Hartree
208	RY(10)N13 s(4.91%)p0.04(0.21%)d19.33(94.88%)	0.000003377	2.212289496 Hartree
209	RY(1)C14 s(1.50%)p58.67(88.06%)d6.95(10.44%)	0.006491626	1.278624455 Hartree
210	RY(2)C14 s(0.87%)p99.99(98.08%)d1.21(1.05%)	0.005218873	1.051259752 Hartree
211	RY(3)C14 s(32.48%)p1.32(42.98%)d0.76(24.54%)	0.001863579	1.317658306 Hartree
212	RY(4)C14 s(22.04%)p0.96(21.21%)d2.57(56.75%)	0.001210913	1.770228124 Hartree
213	RY(5)C14 s(0.70%)p13.05(9.15%)d99.99(90.14%)	0.000713018	1.909594912 Hartree
214	RY(6)C14 s(3.05%)p8.99(27.44%)d22.78(69.51%)	0.000568095	1.768223077 Hartree
215	RY(7)C14 s(39.61%)p0.15(5.85%)d1.38(54.54%)	0.000181564	1.847120926 Hartree
216	RY(8)C14 s(53.19%)p0.07(3.53%)d0.81(43.29%)	0.000065368	3.190667481 Hartree
217	RY(9)C14 s(45.90%)p0.08(3.60%)d1.10(50.49%)	0.000039901	3.291172223 Hartree
218	RY(10)C14 s(0.80%)p0.17(0.13%)d99.99(99.07%)	0.000000783	2.396765501 Hartree
219	RY(1)C15 s(0.05%)p99.99(94.83%)d99.99(5.12%)	0.004908285	1.288487695 Hartree
220	RY(2)C15 s(0.14%)p99.99(98.31%)d10.74(1.54%)	0.002942925	0.812484370 Hartree
221	RY(3)C15 s(0.14%)p99.99(78.63%)d99.99(21.23%)	0.000649292	0.957146554 Hartree
222	RY(4)C15 s(0.03%)p99.99(18.51%)d99.99(81.46%)	0.000588362	1.758301989 Hartree
223	RY(5)C15 s(93.00%)p0.00(0.20%)d0.07(6.79%)	0.000305819	1.209915749 Hartree
224	RY(6)C15 s(5.77%)p0.31(1.82%)d16.02(92.42%)	0.000087764	2.331282288 Hartree
225	RY(7)C15 s(97.40%)p0.00(0.19%)d0.02(2.41%)	0.000035452	4.171474780 Hartree
226	RY(8)C15 s(0.02%)p99.99(2.74%)d99.99(97.25%)	0.000016405	1.862873451 Hartree
227	RY(9)C15 s(2.54%)p1.92(4.87%)d36.53(92.60%)	0.000009487	2.314375871 Hartree
228	RY(10)C15 s(0.98%)p0.07(0.07%)d99.99(98.95%)	0.000001079	2.416073952 Hartree
229	RY(1)C16 s(0.06%)p99.99(92.95%)d99.99(7.00%)	0.004596871	1.320760234 Hartree
230	RY(2)C16 s(0.11%)p99.99(97.98%)d18.07(1.91%)	0.002258291	0.817221724 Hartree
231	RY(3)C16 s(0.04%)p99.99(6.27%)d99.99(93.69%)	0.000659475	1.919756697 Hartree
232	RY(4)C16 s(2.45%)p34.43(84.48%)d5.32(13.06%)	0.000433254	0.841089136 Hartree
233	RY(5)C16 s(81.17%)p0.03(2.70%)d0.20(16.12%)	0.000166916	1.285970098 Hartree
234	RY(6)C16 s(17.36%)p0.09(1.50%)d4.67(81.14%)	0.000083953	2.232093378 Hartree
235	RY(7)C16 s(92.94%)p0.01(0.52%)d0.07(6.54%)	0.000028029	4.093342067 Hartree
236	RY(8)C16 s(3.63%)p1.73(6.29%)d24.79(90.08%)	0.000006416	2.254712754 Hartree
237	RY(9)C16 s(1.02%)p2.12(2.15%)d95.34(96.83%)	0.000003517	2.191952007 Hartree
238	RY(10)C16 s(1.28%)p4.14(5.32%)d72.82(93.40%)	0.000001939	2.124406032 Hartree
239	RY(1)C17 s(2.65%)p34.25(90.84%)d2.45(6.51%)	0.004358273	1.364493248 Hartree
240	RY(2)C17 s(0.01%)p1.00(96.23%)d0.04(3.77%)	0.003112065	1.027642199 Hartree
241	RY(3)C17 s(1.15%)p78.27(90.19%)d7.52(8.66%)	0.001862309	0.859973568 Hartree
242	RY(4)C17 s(0.01%)p1.00(0.19%)d99.99(99.81%)	0.000633896	1.994198720 Hartree
243	RY(5)C17 s(0.64%)p6.00(3.83%)d99.99(95.53%)	0.000236728	2.416003091 Hartree
244	RY(6)C17 s(52.04%)p0.11(5.93%)d0.81(42.03%)	0.000164369	1.549849764 Hartree
245	RY(7)C17 s(25.34%)p0.14(3.55%)d2.81(71.11%)	0.000140892	1.798808865 Hartree
246	RY(8)C17 s(92.20%)p0.01(1.23%)d0.07(6.56%)	0.000054298	3.875541608 Hartree
247	RY(9)C17 s(24.27%)p0.30(7.29%)d2.82(68.44%)	0.000011724	2.325570282 Hartree
248	RY(10)C17 s(1.75%)p0.47(0.83%)d55.79(97.42%)	0.000002070	2.387769844 Hartree
249	RY(1)C18 s(0.03%)p99.99(93.15%)d99.99(6.82%)	0.004717526	1.313286401 Hartree
250	RY(2)C18 s(0.11%)p99.99(98.18%)d15.11(1.70%)	0.002363819	0.811215499 Hartree
251	RY(3)C18 s(0.08%)p39.45(2.96%)d99.99(96.96%)	0.000661146	1.964154909 Hartree
252	RY(4)C18 s(4.29%)p20.31(87.20%)d1.98(8.51%)	0.000502827	0.791788007 Hartree
253	RY(5)C18 s(81.22%)p0.05(3.94%)d0.18(14.84%)	0.000214421	1.278906437 Hartree
254	RY(6)C18 s(13.84%)p0.12(1.64%)d6.11(84.52%)	0.000074938	2.227912420 Hartree
255	RY(7)C18 s(90.58%)p0.01(0.74%)d0.10(8.68%)	0.000031718	4.016661932 Hartree
256	RY(8)C18 s(7.49%)p0.80(5.98%)d11.55(86.53%)	0.000008549	2.357122711 Hartree
257	RY(9)C18 s(1.46%)p3.98(5.82%)d63.43(92.71%)	0.000004152	1.991042952 Hartree
258	RY(10)C18 s(0.96%)p0.57(0.54%)d99.99(98.50%)	0.000002468	2.311274345 Hartree
259	RY(1)C19 s(0.10%)p99.99(92.96%)d68.35(6.93%)	0.003927242	1.299967461 Hartree
260	RY(2)C19 s(0.44%)p99.99(98.34%)d2.79(1.22%)	0.002516135	0.855217517 Hartree
261	RY(3)C19 s(16.30%)p0.91(14.80%)d4.23(68.90%)	0.000671754	1.672456180 Hartree
262	RY(4)C19 s(4.06%)p16.74(68.03%)d6.87(27.91%)	0.000577180	1.064414616 Hartree
263	RY(5)C19 s(71.75%)p0.19(13.59%)d0.20(14.66%)	0.000387343	1.207683320 Hartree
264	RY(6)C19 s(11.33%)p0.08(0.92%)d7.75(87.75%)	0.000071148	2.429450668 Hartree
265	RY(7)C19 s(86.26%)p0.00(0.15%)d0.16(13.59%)	0.000030341	3.975110465 Hartree
266	RY(8)C19 s(6.34%)p0.91(5.75%)d13.87(87.91%)	0.000022008	2.305730693 Hartree
267	RY(9)C19 s(1.55%)p3.44(5.33%)d60.06(93.12%)	0.000009668	1.960733204 Hartree
268	RY(10)C19 s(1.93%)p0.15(0.29%)d50.61(97.78%)	0.000001002	2.388851353 Hartree
269	RY(1)H20 s(100.00%)	0.000984976	0.665966498 Hartree
270	RY(1)H21 s(100.00%)	0.000902120	0.640975733 Hartree
271	RY(1)C22 s(0.00%)p1.00(94.77%)d0.06(5.23%)	0.002717788	0.804485920 Hartree
272	RY(2)C22 s(0.05%)p99.99(45.86%)d99.99(54.09%)	0.000627959	1.483360019 Hartree
273	RY(3)C22 s(23.58%)p3.16(74.45%)d0.08(1.96%)	0.000230717	0.781176334 Hartree
274	RY(4)C22 s(15.01%)p2.68(40.28%)d2.98(44.71%)	0.000028963	1.806330299 Hartree
275	RY(5)C22 s(46.19%)p0.44(20.48%)d0.72(33.34%)	0.000012260	1.683603775 Hartree
276	RY(6)C22 s(15.19%)p0.27(4.14%)d5.31(80.67%)	0.000009937	2.164329863 Hartree
277	RY(7)C22 s(51.32%)p0.31(15.78%)d0.64(32.90%)	0.000006870	2.388179722 Hartree
278	RY(8)C22 s(39.40%)p0.02(0.87%)d1.52(59.74%)	0.000002262	2.885441977 Hartree
279	RY(9)C22 s(6.07%)p0.57(3.47%)d14.91(90.46%)	0.000001747	2.101505527 Hartree
280	RY(10)C22 s(3.20%)p0.05(0.17%)d30.21(96.63%)	0.000000261	2.095713041 Hartree
281	RY(1)H23 s(100.00%)	0.000810820	0.713221278 Hartree
282	RY(1)H24 s(100.00%)	0.000718019	0.719776884 Hartree
283	RY(1)H25 s(100.00%)	0.000697030	0.721484372 Hartree
284	RY(1)H26 s(100.00%)	0.000866483	0.639938550 Hartree
285	RY(1)H27 s(100.00%)	0.001156788	0.637552849 Hartree
286	RY(1)H28 s(100.00%)	0.002853766	0.722103623 Hartree
287	RY(1)O29 s(0.00%)p1.00(92.35%)d0.08(7.65%)	0.001798847	1.075372214 Hartree
288	RY(2)O29 s(4.75%)p19.25(91.35%)d0.82(3.91%)	0.001322469	1.333865696 Hartree
289	RY(3)O29 s(40.12%)p1.46(58.67%)d0.03(1.21%)	0.000112000	1.701571440 Hartree
290	RY(4)O29 s(48.64%)p0.73(35.44%)d0.33(15.92%)	0.000050863	1.907642528 Hartree
291	RY(5)O29 s(11.94%)p0.95(11.30%)d6.43(76.75%)	0.000046574	2.017098620 Hartree
292	RY(6)O29 s(46.74%)p0.03(1.19%)d1.11(52.07%)	0.000015958	3.047293691 Hartree
293	RY(7)O29 s(0.17%)p0.74(0.12%)d99.99(99.71%)	0.000014365	1.813346486 Hartree
294	RY(8)O29 s(0.01%)p99.99(7.68%)d99.99(92.31%)	0.000003493	1.960817244 Hartree
295	RY(9)O29 s(41.01%)p0.05(1.85%)d1.39(57.14%)	0.000004338	3.151932548 Hartree
296	RY(10)O29 s(6.67%)p0.09(0.61%)d13.90(92.72%)	0.000001862	2.528777204 Hartree
297	RY(1)H30 s(100.00%)	0.001976961	0.706331388 Hartree
298	RY(1)H31 s(100.00%)	0.000351949	0.638813692 Hartree
299	RY(1)H32 s(100.00%)	0.001440448	0.697342957 Hartree
300	RY(1)H33 s(100.00%)	0.001436418	0.697575585 Hartree

Natural Bond Orbitals

Display Range		- / 300
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	535	1.999994275	-10.613360536 Hartree
2	CR(1)O2	536	1.999998519	-19.688332539 Hartree
3	CR(1)C3	537	1.999995638	-10.613751114 Hartree
4	CR(1)C4	538	1.999995661	-10.614863195 Hartree
5	CR(1)C5	539	1.999996878	-10.552785459 Hartree
6	CR(1)C6	540	1.999996740	-10.544088762 Hartree
7	CR(1)C7	541	1.999996744	-10.547457404 Hartree
8	CR(1)C8	542	1.999996796	-10.558214902 Hartree
9	CR(1)C12	543	1.999997174	-10.587150615 Hartree
10	CR(1)N13	544	1.999997780	-14.750394793 Hartree
11	CR(1)C14	545	1.999996468	-10.568835315 Hartree
12	CR(1)C15	546	1.999996843	-10.536943980 Hartree
13	CR(1)C16	547	1.999996879	-10.538982981 Hartree
14	CR(1)C17	548	1.999997036	-10.547614291 Hartree
15	CR(1)C18	549	1.999996883	-10.540055120 Hartree
16	CR(1)C19	550	1.999996819	-10.540487096 Hartree
17	CR(1)C22	551	1.999995192	-10.535993417 Hartree
18	CR(1)O29	552	1.999998315	-19.669744376 Hartree
19	LP(1)O2	553	1.959379754	-0.591555098 Hartree
20	LP(2)O2	554	1.874622194	-0.401020639 Hartree
21	LP(1)N13	555	1.901972042	-0.358011362 Hartree
22	LP(1)O29	556	1.977359612	-0.605689503 Hartree
23	LP(2)O29	557	1.876597560	-0.389789565 Hartree
24	BD(1)C1-O2	558, 559	1.992947643	-0.841662650 Hartree
25	BD(1)C1-H31	560, 561	1.991226065	-0.583542593 Hartree
26	BD(1)C1-H32	562, 563	1.996126637	-0.584478029 Hartree
27	BD(1)C1-H33	564, 565	1.996106290	-0.584518464 Hartree
28	BD(1)O2-C3	566, 567	1.990770499	-0.890285741 Hartree
29	BD(1)C3-C4	568, 569	1.974544260	-0.694874374 Hartree
30	BD(1)C3-C8	570, 571	1.979319327	-0.693468918 Hartree
31	BD(2)C3-C8	572, 573	1.719619436	-0.309829622 Hartree
32	BD(1)C4-C5	574, 575	1.971681801	-0.680502548 Hartree
33	BD(2)C4-C5	576, 577	1.654352607	-0.293532784 Hartree
34	BD(1)C4-O29	578, 579	1.993862537	-0.899671682 Hartree
35	BD(1)C5-C6	580, 581	1.971492238	-0.647647848 Hartree
36	BD(1)C5-C12	582, 583	1.974310097	-0.635097434 Hartree
37	BD(1)C6-C7	584, 585	1.980617492	-0.659615672 Hartree
38	BD(2)C6-C7	586, 587	1.714822556	-0.285963670 Hartree
39	BD(1)C6-H11	588, 589	1.980246339	-0.539409336 Hartree
40	BD(1)C7-C8	590, 591	1.975069053	-0.656115230 Hartree
41	BD(1)C7-H10	592, 593	1.982443335	-0.550677211 Hartree
42	BD(1)C8-H9	594, 595	1.979054019	-0.566635619 Hartree
43	BD(1)C12-N13	596, 597	1.987239461	-0.818412726 Hartree
44	BD(2)C12-N13	598, 599	1.921541555	-0.373427638 Hartree
45	BD(1)C12-H28	600, 601	1.987835566	-0.563660530 Hartree
46	BD(1)N13-C14	602, 603	1.980003097	-0.725734475 Hartree
47	BD(1)C14-C15	604, 605	1.974173427	-0.649415636 Hartree
48	BD(1)C14-C19	606, 607	1.976301285	-0.654040129 Hartree
49	BD(2)C14-C19	608, 609	1.644719456	-0.275382924 Hartree
50	BD(1)C15-C16	610, 611	1.978393076	-0.648765688 Hartree
51	BD(2)C15-C16	612, 613	1.686266066	-0.275761859 Hartree
52	BD(1)C15-H27	614, 615	1.981431982	-0.538162747 Hartree
53	BD(1)C16-C17	616, 617	1.976261826	-0.644724719 Hartree
54	BD(1)C16-H26	618, 619	1.982611255	-0.541340790 Hartree
55	BD(1)C17-C18	620, 621	1.976461444	-0.646618033 Hartree
56	BD(2)C17-C18	622, 623	1.656153065	-0.271724815 Hartree
57	BD(1)C17-C22	624, 625	1.984103993	-0.598044204 Hartree
58	BD(1)C18-C19	626, 627	1.977512040	-0.648828009 Hartree
59	BD(1)C18-H21	628, 629	1.982463414	-0.542047150 Hartree
60	BD(1)C19-H20	630, 631	1.980817808	-0.544815884 Hartree
61	BD(1)C22-H23	632, 633	1.980008067	-0.529112157 Hartree
62	BD(1)C22-H24	634, 635	1.987937822	-0.532015481 Hartree
63	BD(1)C22-H25	636, 637	1.989597102	-0.532585750 Hartree
64	BD(1)O29-H30	638, 639	1.987836220	-0.776427667 Hartree
65	BD*(1)C1-O2		0.007199152	0.356698122 Hartree
66	BD*(1)C1-H31		0.007041773	0.525719307 Hartree
67	BD*(1)C1-H32		0.017904291	0.495197563 Hartree
68	BD*(1)C1-H33		0.017927654	0.495281293 Hartree
69	BD*(1)O2-C3		0.026426311	0.429255281 Hartree
70	BD*(1)C3-C4		0.034962112	0.603527919 Hartree
71	BD*(1)C3-C8		0.024692242	0.640023520 Hartree
72	BD*(2)C3-C8		0.377637672	0.059161408 Hartree
73	BD*(1)C4-C5		0.026860384	0.642590445 Hartree
74	BD*(2)C4-C5		0.397479875	0.068078068 Hartree
75	BD*(1)C4-O29		0.015973265	0.443059021 Hartree
76	BD*(1)C5-C6		0.020123245	0.640267182 Hartree
77	BD*(1)C5-C12		0.031640381	0.552874309 Hartree
78	BD*(1)C6-C7		0.012852331	0.674585238 Hartree
79	BD*(2)C6-C7		0.294704184	0.083452114 Hartree
80	BD*(1)C6-H11		0.013874658	0.578467985 Hartree
81	BD*(1)C7-C8		0.014213153	0.635345072 Hartree
82	BD*(1)C7-H10		0.012045558	0.564286677 Hartree
83	BD*(1)C8-H9		0.012454888	0.544797211 Hartree
84	BD*(1)C12-N13		0.008265277	0.711442232 Hartree
85	BD*(2)C12-N13		0.118523234	0.097571052 Hartree
86	BD*(1)C12-H28		0.034979296	0.528746153 Hartree
87	BD*(1)N13-C14		0.023533448	0.526996935 Hartree
88	BD*(1)C14-C15		0.023635449	0.649251375 Hartree
89	BD*(1)C14-C19		0.029737780	0.645572067 Hartree
90	BD*(2)C14-C19		0.380068848	0.079171148 Hartree
91	BD*(1)C15-C16		0.012295202	0.671359406 Hartree
92	BD*(2)C15-C16		0.317392109	0.086539203 Hartree
93	BD*(1)C15-H27		0.012052279	0.570272983 Hartree
94	BD*(1)C16-C17		0.022208643	0.655216949 Hartree
95	BD*(1)C16-H26		0.012718241	0.560467714 Hartree
96	BD*(1)C17-C18		0.021910338	0.659730352 Hartree
97	BD*(2)C17-C18		0.348351506	0.086425230 Hartree
98	BD*(1)C17-C22		0.014777320	0.495678742 Hartree
99	BD*(1)C18-C19		0.013159012	0.664956123 Hartree
100	BD*(1)C18-H21		0.012949013	0.559149804 Hartree
101	BD*(1)C19-H20		0.012589279	0.559991852 Hartree
102	BD*(1)C22-H23		0.009292948	0.528317924 Hartree
103	BD*(1)C22-H24		0.005537338	0.531313872 Hartree
104	BD*(1)C22-H25		0.004866372	0.532140502 Hartree
105	BD*(1)O29-H30		0.015435748	0.509579790 Hartree
106	RY(1)C1	640	0.002295332	1.182772716 Hartree
107	RY(2)C1	641	0.001608407	0.724438519 Hartree
108	RY(3)C1	642	0.001438611	1.986476241 Hartree
109	RY(4)C1	643	0.000295938	1.763181020 Hartree
110	RY(5)C1	644	0.000280504	0.776995989 Hartree
111	RY(6)C1	645	0.000025704	2.199260496 Hartree
112	RY(7)C1	646	0.000004505	2.886085689 Hartree
113	RY(8)C1	647	0.000002064	1.389258571 Hartree
114	RY(9)C1	648	0.000001031	1.958012404 Hartree
115	RY(10)C1	649	0.000000323	2.954706748 Hartree
116	RY(1)O2	650	0.002919999	1.116114966 Hartree
117	RY(2)O2	651	0.002747055	1.254066280 Hartree
118	RY(3)O2	652	0.000580982	1.889406318 Hartree
119	RY(4)O2	653	0.000214209	2.007031957 Hartree
120	RY(5)O2	654	0.000174134	2.321141026 Hartree
121	RY(6)O2	655	0.000081528	2.224268504 Hartree
122	RY(7)O2	656	0.000038848	3.199910572 Hartree
123	RY(8)O2	657	0.000018154	2.526972581 Hartree
124	RY(9)O2	658	0.000013207	2.503306786 Hartree
125	RY(10)O2	659	0.000008820	1.924717837 Hartree
126	RY(1)C3	660	0.005924055	1.050403607 Hartree
127	RY(2)C3	661	0.003775781	1.347149840 Hartree
128	RY(3)C3	662	0.002045116	1.948712733 Hartree
129	RY(4)C3	663	0.001115954	1.780831615 Hartree
130	RY(5)C3	664	0.000699761	1.748467071 Hartree
131	RY(6)C3	665	0.000540526	0.981676618 Hartree
132	RY(7)C3	666	0.000287633	2.009463214 Hartree
133	RY(8)C3	667	0.000122940	2.296338831 Hartree
134	RY(9)C3	668	0.000067030	3.944264587 Hartree
135	RY(10)C3	669	0.000005051	2.408952308 Hartree
136	RY(1)C4	670	0.006547592	1.027893371 Hartree
137	RY(2)C4	671	0.003692475	1.140341896 Hartree
138	RY(3)C4	672	0.002311344	2.004987302 Hartree
139	RY(4)C4	673	0.001329343	2.080444208 Hartree
140	RY(5)C4	674	0.000682942	1.898311413 Hartree
141	RY(6)C4	675	0.000491439	2.095832945 Hartree
142	RY(7)C4	676	0.000379527	0.776558621 Hartree
143	RY(8)C4	677	0.000169456	2.073068768 Hartree
144	RY(9)C4	678	0.000070635	3.984831684 Hartree
145	RY(10)C4	679	0.000003874	2.410755479 Hartree
146	RY(1)C5	680	0.006240499	1.314429745 Hartree
147	RY(2)C5	681	0.004452347	1.380024377 Hartree
148	RY(3)C5	682	0.001144864	0.952616539 Hartree
149	RY(4)C5	683	0.000632569	1.934986765 Hartree
150	RY(5)C5	684	0.000536355	1.186997482 Hartree
151	RY(6)C5	685	0.000247234	1.804516568 Hartree
152	RY(7)C5	686	0.000104137	3.059369378 Hartree
153	RY(8)C5	687	0.000071119	3.028989702 Hartree
154	RY(9)C5	688	0.000023320	3.073611310 Hartree
155	RY(10)C5	689	0.000004141	2.358121705 Hartree
156	RY(1)C6	690	0.004665587	1.285339842 Hartree
157	RY(2)C6	691	0.003005763	0.875244202 Hartree
158	RY(3)C6	692	0.000746032	1.466469967 Hartree
159	RY(4)C6	693	0.000464753	1.259442480 Hartree
160	RY(5)C6	694	0.000157795	1.513138970 Hartree
161	RY(6)C6	695	0.000057804	2.084517010 Hartree
162	RY(7)C6	696	0.000026254	4.114651042 Hartree
163	RY(8)C6	697	0.000020318	2.325773244 Hartree
164	RY(9)C6	698	0.000007255	1.828954969 Hartree
165	RY(10)C6	699	0.000002932	2.401752808 Hartree
166	RY(1)C7	700	0.004638142	1.311663271 Hartree
167	RY(2)C7	701	0.002641102	0.764023119 Hartree
168	RY(3)C7	702	0.000784178	1.420201046 Hartree
169	RY(4)C7	703	0.000491887	1.315060304 Hartree
170	RY(5)C7	704	0.000213517	1.352423562 Hartree
171	RY(6)C7	705	0.000105187	2.460270758 Hartree
172	RY(7)C7	706	0.000025449	3.930622902 Hartree
173	RY(8)C7	707	0.000006869	2.281842809 Hartree
174	RY(9)C7	708	0.000002668	2.328583956 Hartree
175	RY(10)C7	709	0.000001326	1.794598477 Hartree
176	RY(1)C8	710	0.003381269	1.308220357 Hartree
177	RY(2)C8	711	0.002426096	0.866545733 Hartree
178	RY(3)C8	712	0.000818129	1.258909584 Hartree
179	RY(4)C8	713	0.000649870	1.416089298 Hartree
180	RY(5)C8	714	0.000205490	1.212837960 Hartree
181	RY(6)C8	715	0.000052506	2.353867138 Hartree
182	RY(7)C8	716	0.000037604	3.526662959 Hartree
183	RY(8)C8	717	0.000022224	2.893902483 Hartree
184	RY(9)C8	718	0.000016917	1.825695297 Hartree
185	RY(10)C8	719	0.000002015	2.365853345 Hartree
186	RY(1)H9	720	0.000738185	0.675241777 Hartree
187	RY(1)H10	721	0.000643141	0.624431667 Hartree
188	RY(1)H11	722	0.001209477	0.677744380 Hartree
189	RY(1)C12	723	0.006597721	1.099413719 Hartree
190	RY(2)C12	724	0.004424102	1.374315152 Hartree
191	RY(3)C12	725	0.001788574	1.028727069 Hartree
192	RY(4)C12	726	0.001259501	1.310101685 Hartree
193	RY(5)C12	727	0.000544040	1.673281079 Hartree
194	RY(6)C12	728	0.000116602	2.133729717 Hartree
195	RY(7)C12	729	0.000097779	2.466074491 Hartree
196	RY(8)C12	730	0.000031943	3.549655522 Hartree
197	RY(9)C12	731	0.000011961	2.011567367 Hartree
198	RY(10)C12	732	0.000004620	2.293307994 Hartree
199	RY(1)N13	733	0.005372041	1.014203197 Hartree
200	RY(2)N13	734	0.002400936	1.194852922 Hartree
201	RY(3)N13	735	0.000909037	1.241268210 Hartree
202	RY(4)N13	736	0.000297192	1.924275132 Hartree
203	RY(5)N13	737	0.000138253	1.880685899 Hartree
204	RY(6)N13	738	0.000062428	2.369264702 Hartree
205	RY(7)N13	739	0.000024107	2.220298016 Hartree
206	RY(8)N13	740	0.000013838	2.467913875 Hartree
207	RY(9)N13	741	0.000006356	3.590101745 Hartree
208	RY(10)N13	742	0.000003377	2.212289496 Hartree
209	RY(1)C14	743	0.006491626	1.278624455 Hartree
210	RY(2)C14	744	0.005218873	1.051259752 Hartree
211	RY(3)C14	745	0.001863579	1.317658306 Hartree
212	RY(4)C14	746	0.001210913	1.770228124 Hartree
213	RY(5)C14	747	0.000713018	1.909594912 Hartree
214	RY(6)C14	748	0.000568095	1.768223077 Hartree
215	RY(7)C14	749	0.000181564	1.847120926 Hartree
216	RY(8)C14	750	0.000065368	3.190667481 Hartree
217	RY(9)C14	751	0.000039901	3.291172223 Hartree
218	RY(10)C14	752	0.000000783	2.396765501 Hartree
219	RY(1)C15	753	0.004908285	1.288487695 Hartree
220	RY(2)C15	754	0.002942925	0.812484370 Hartree
221	RY(3)C15	755	0.000649292	0.957146554 Hartree
222	RY(4)C15	756	0.000588362	1.758301989 Hartree
223	RY(5)C15	757	0.000305819	1.209915749 Hartree
224	RY(6)C15	758	0.000087764	2.331282288 Hartree
225	RY(7)C15	759	0.000035452	4.171474780 Hartree
226	RY(8)C15	760	0.000016405	1.862873451 Hartree
227	RY(9)C15	761	0.000009487	2.314375871 Hartree
228	RY(10)C15	762	0.000001079	2.416073952 Hartree
229	RY(1)C16	763	0.004596871	1.320760234 Hartree
230	RY(2)C16	764	0.002258291	0.817221724 Hartree
231	RY(3)C16	765	0.000659475	1.919756697 Hartree
232	RY(4)C16	766	0.000433254	0.841089136 Hartree
233	RY(5)C16	767	0.000166916	1.285970098 Hartree
234	RY(6)C16	768	0.000083953	2.232093378 Hartree
235	RY(7)C16	769	0.000028029	4.093342067 Hartree
236	RY(8)C16	770	0.000006416	2.254712754 Hartree
237	RY(9)C16	771	0.000003517	2.191952007 Hartree
238	RY(10)C16	772	0.000001939	2.124406032 Hartree
239	RY(1)C17	773	0.004358273	1.364493248 Hartree
240	RY(2)C17	774	0.003112065	1.027642199 Hartree
241	RY(3)C17	775	0.001862309	0.859973568 Hartree
242	RY(4)C17	776	0.000633896	1.994198720 Hartree
243	RY(5)C17	777	0.000236728	2.416003091 Hartree
244	RY(6)C17	778	0.000164369	1.549849764 Hartree
245	RY(7)C17	779	0.000140892	1.798808865 Hartree
246	RY(8)C17	780	0.000054298	3.875541608 Hartree
247	RY(9)C17	781	0.000011724	2.325570282 Hartree
248	RY(10)C17	782	0.000002070	2.387769844 Hartree
249	RY(1)C18	783	0.004717526	1.313286401 Hartree
250	RY(2)C18	784	0.002363819	0.811215499 Hartree
251	RY(3)C18	785	0.000661146	1.964154909 Hartree
252	RY(4)C18	786	0.000502827	0.791788007 Hartree
253	RY(5)C18	787	0.000214421	1.278906437 Hartree
254	RY(6)C18	788	0.000074938	2.227912420 Hartree
255	RY(7)C18	789	0.000031718	4.016661932 Hartree
256	RY(8)C18	790	0.000008549	2.357122711 Hartree
257	RY(9)C18	791	0.000004152	1.991042952 Hartree
258	RY(10)C18	792	0.000002468	2.311274345 Hartree
259	RY(1)C19	793	0.003927242	1.299967461 Hartree
260	RY(2)C19	794	0.002516135	0.855217517 Hartree
261	RY(3)C19	795	0.000671754	1.672456180 Hartree
262	RY(4)C19	796	0.000577180	1.064414616 Hartree
263	RY(5)C19	797	0.000387343	1.207683320 Hartree
264	RY(6)C19	798	0.000071148	2.429450668 Hartree
265	RY(7)C19	799	0.000030341	3.975110465 Hartree
266	RY(8)C19	800	0.000022008	2.305730693 Hartree
267	RY(9)C19	801	0.000009668	1.960733204 Hartree
268	RY(10)C19	802	0.000001002	2.388851353 Hartree
269	RY(1)H20	803	0.000984976	0.665966498 Hartree
270	RY(1)H21	804	0.000902120	0.640975733 Hartree
271	RY(1)C22	805	0.002717788	0.804485920 Hartree
272	RY(2)C22	806	0.000627959	1.483360019 Hartree
273	RY(3)C22	807	0.000230717	0.781176334 Hartree
274	RY(4)C22	808	0.000028963	1.806330299 Hartree
275	RY(5)C22	809	0.000012260	1.683603775 Hartree
276	RY(6)C22	810	0.000009937	2.164329863 Hartree
277	RY(7)C22	811	0.000006870	2.388179722 Hartree
278	RY(8)C22	812	0.000002262	2.885441977 Hartree
279	RY(9)C22	813	0.000001747	2.101505527 Hartree
280	RY(10)C22	814	0.000000261	2.095713041 Hartree
281	RY(1)H23	815	0.000810820	0.713221278 Hartree
282	RY(1)H24	816	0.000718019	0.719776884 Hartree
283	RY(1)H25	817	0.000697030	0.721484372 Hartree
284	RY(1)H26	818	0.000866483	0.639938550 Hartree
285	RY(1)H27	819	0.001156788	0.637552849 Hartree
286	RY(1)H28	820	0.002853766	0.722103623 Hartree
287	RY(1)O29	821	0.001798847	1.075372214 Hartree
288	RY(2)O29	822	0.001322469	1.333865696 Hartree
289	RY(3)O29	823	0.000112000	1.701571440 Hartree
290	RY(4)O29	824	0.000050863	1.907642528 Hartree
291	RY(5)O29	825	0.000046574	2.017098620 Hartree
292	RY(6)O29	826	0.000015958	3.047293691 Hartree
293	RY(7)O29	827	0.000014365	1.813346486 Hartree
294	RY(8)O29	828	0.000003493	1.960817244 Hartree
295	RY(9)O29	829	0.000004338	3.151932548 Hartree
296	RY(10)O29	830	0.000001862	2.528777204 Hartree
297	RY(1)H30	831	0.001976961	0.706331388 Hartree
298	RY(1)H31	832	0.000351949	0.638813692 Hartree
299	RY(1)H32	833	0.001440448	0.697342957 Hartree
300	RY(1)H33	834	0.001436418	0.697575585 Hartree

Quote

UPON JULIA'S CLOTHES WHENAS IN SILKS MY JULIA GOES, THEN, THEN, METHINKS, HOW SWEETLY FLOWS THAT LIQUEFACTION OF HER CLOTHES. NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648