WebMO Job Summary

124384: C16H28O4N2 oseltamivir, Natural Bond Orbitals - Gaussian

Calculated Quantities

Route

#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity

Stoichiometry

C₁₆H₂₈N₂O₄

Symmetry

Basis

6-31G(d)

RB3LYP Energy

-1036.9737768 Hartree

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	0.3315026	0.01105773648
b	0.1743862	0.00581689750
c	0.1301993	0.00434298117

Dipole Moment

2.5064 Debye

Partial Charges

Atom	Symbol	Charge
1	C	0.003274
2	C	0.023960
3	C	-0.340151
4	C	0.071784
5	C	-0.180061
6	C	0.105163
7	O	-0.510070
8	C	0.150530
9	C	-0.273710
10	C	-0.466224
11	H	0.143332
12	H	0.141393
13	H	0.168295
14	H	0.158507
15	H	0.131522
16	C	-0.266656
17	C	-0.455419
18	H	0.144156
19	H	0.151389
20	H	0.147115
21	H	0.140946
22	H	0.141607
23	H	0.120613
24	H	0.139281
25	H	0.175982
26	C	0.597863
27	O	-0.495101
28	O	-0.478073
29	C	-0.031373
30	C	-0.461405
31	H	0.160036
32	H	0.162062
33	H	0.154407
34	H	0.161401
35	H	0.161847
36	H	0.155605
37	H	0.155183
38	H	0.124863
39	N	-0.731767
40	H	0.318142
41	H	0.295753
42	H	0.176127
43	N	-0.581577
44	H	0.320580
45	C	0.623092
46	O	-0.533716
47	C	-0.542193
48	H	0.184938
49	H	0.188288
50	H	0.148460

Molecular Orbitals

Display Range		- / 386
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.19191 Hartree
2	-	2	-19.14217 Hartree
3	-	2	-19.13197 Hartree
4	-	2	-19.10605 Hartree
5	-	2	-14.35674 Hartree
6	-	2	-14.31215 Hartree
7	-	2	-10.31405 Hartree
8	-	2	-10.28450 Hartree
9	-	2	-10.25089 Hartree
10	-	2	-10.24589 Hartree
11	-	2	-10.22790 Hartree
12	-	2	-10.22599 Hartree
13	-	2	-10.22244 Hartree
14	-	2	-10.20942 Hartree
15	-	2	-10.20203 Hartree
16	-	2	-10.19417 Hartree
17	-	2	-10.18960 Hartree
18	-	2	-10.18843 Hartree
19	-	2	-10.17452 Hartree
20	-	2	-10.17184 Hartree
21	-	2	-10.16951 Hartree
22	-	2	-10.16386 Hartree
23	-	2	-1.09956 Hartree
24	-	2	-1.02806 Hartree
25	-	2	-1.02234 Hartree
26	-	2	-1.01024 Hartree
27	-	2	-0.92550 Hartree
28	-	2	-0.88384 Hartree
29	-	2	-0.83318 Hartree
30	-	2	-0.79500 Hartree
31	-	2	-0.77829 Hartree
32	-	2	-0.75776 Hartree
33	-	2	-0.73959 Hartree
34	-	2	-0.72997 Hartree
35	-	2	-0.72150 Hartree
36	-	2	-0.67399 Hartree
37	-	2	-0.66330 Hartree
38	-	2	-0.62471 Hartree
39	-	2	-0.61071 Hartree
40	-	2	-0.60502 Hartree
41	-	2	-0.59173 Hartree
42	-	2	-0.57771 Hartree
43	-	2	-0.56234 Hartree
44	-	2	-0.53499 Hartree
45	-	2	-0.52502 Hartree
46	-	2	-0.50382 Hartree
47	-	2	-0.49377 Hartree
48	-	2	-0.48991 Hartree
49	-	2	-0.48240 Hartree
50	-	2	-0.46901 Hartree
51	-	2	-0.46778 Hartree
52	-	2	-0.45665 Hartree
53	-	2	-0.44815 Hartree
54	-	2	-0.43821 Hartree
55	-	2	-0.43587 Hartree
56	-	2	-0.43340 Hartree
57	-	2	-0.42050 Hartree
58	-	2	-0.41950 Hartree
59	-	2	-0.41488 Hartree
60	-	2	-0.40429 Hartree
61	-	2	-0.40358 Hartree
62	-	2	-0.39971 Hartree
63	-	2	-0.39634 Hartree
64	-	2	-0.39143 Hartree
65	-	2	-0.39078 Hartree
66	-	2	-0.37758 Hartree
67	-	2	-0.37481 Hartree
68	-	2	-0.36840 Hartree
69	-	2	-0.36584 Hartree
70	-	2	-0.36114 Hartree
71	-	2	-0.35580 Hartree
72	-	2	-0.35147 Hartree
73	-	2	-0.34552 Hartree
74	-	2	-0.34291 Hartree
75	-	2	-0.33720 Hartree
76	-	2	-0.32385 Hartree
77	-	2	-0.31256 Hartree
78	-	2	-0.30228 Hartree
79	-	2	-0.30046 Hartree
80	-	2	-0.27586 Hartree
81	-	2	-0.26601 Hartree
82	-	2	-0.25246 Hartree
83	-	2	-0.24692 Hartree
84	-	2	-0.24191 Hartree
85	-	2	-0.23284 Hartree
86	-	0	-0.04362 Hartree
87	-	0	0.02924 Hartree
88	-	0	0.06945 Hartree
89	-	0	0.07731 Hartree
90	-	0	0.08260 Hartree
91	-	0	0.09110 Hartree
92	-	0	0.09784 Hartree
93	-	0	0.10259 Hartree
94	-	0	0.11376 Hartree
95	-	0	0.11891 Hartree
96	-	0	0.12649 Hartree
97	-	0	0.13130 Hartree
98	-	0	0.13500 Hartree
99	-	0	0.13924 Hartree
100	-	0	0.14134 Hartree
101	-	0	0.14719 Hartree
102	-	0	0.15092 Hartree
103	-	0	0.15652 Hartree
104	-	0	0.15772 Hartree
105	-	0	0.15896 Hartree
106	-	0	0.16177 Hartree
107	-	0	0.16824 Hartree
108	-	0	0.16999 Hartree
109	-	0	0.17720 Hartree
110	-	0	0.18056 Hartree
111	-	0	0.18609 Hartree
112	-	0	0.18818 Hartree
113	-	0	0.18929 Hartree
114	-	0	0.19389 Hartree
115	-	0	0.19573 Hartree
116	-	0	0.20623 Hartree
117	-	0	0.21142 Hartree
118	-	0	0.22020 Hartree
119	-	0	0.22650 Hartree
120	-	0	0.22995 Hartree
121	-	0	0.23473 Hartree
122	-	0	0.24017 Hartree
123	-	0	0.24593 Hartree
124	-	0	0.25296 Hartree
125	-	0	0.25807 Hartree
126	-	0	0.25955 Hartree
127	-	0	0.26796 Hartree
128	-	0	0.27114 Hartree
129	-	0	0.29163 Hartree
130	-	0	0.30153 Hartree
131	-	0	0.30578 Hartree
132	-	0	0.31112 Hartree
133	-	0	0.32275 Hartree
134	-	0	0.35138 Hartree
135	-	0	0.37910 Hartree
136	-	0	0.39660 Hartree
137	-	0	0.41029 Hartree
138	-	0	0.43774 Hartree
139	-	0	0.50534 Hartree
140	-	0	0.51012 Hartree
141	-	0	0.51736 Hartree
142	-	0	0.52536 Hartree
143	-	0	0.52786 Hartree
144	-	0	0.52891 Hartree
145	-	0	0.53629 Hartree
146	-	0	0.53655 Hartree
147	-	0	0.54379 Hartree
148	-	0	0.54528 Hartree
149	-	0	0.55064 Hartree
150	-	0	0.55406 Hartree
151	-	0	0.56104 Hartree
152	-	0	0.56341 Hartree
153	-	0	0.57245 Hartree
154	-	0	0.58127 Hartree
155	-	0	0.58402 Hartree
156	-	0	0.59888 Hartree
157	-	0	0.60740 Hartree
158	-	0	0.61308 Hartree
159	-	0	0.62041 Hartree
160	-	0	0.62607 Hartree
161	-	0	0.63312 Hartree
162	-	0	0.64341 Hartree
163	-	0	0.65635 Hartree
164	-	0	0.66136 Hartree
165	-	0	0.66880 Hartree
166	-	0	0.67308 Hartree
167	-	0	0.68000 Hartree
168	-	0	0.69621 Hartree
169	-	0	0.70025 Hartree
170	-	0	0.70328 Hartree
171	-	0	0.70779 Hartree
172	-	0	0.70868 Hartree
173	-	0	0.71841 Hartree
174	-	0	0.73053 Hartree
175	-	0	0.73647 Hartree
176	-	0	0.75111 Hartree
177	-	0	0.75472 Hartree
178	-	0	0.76118 Hartree
179	-	0	0.77898 Hartree
180	-	0	0.79820 Hartree
181	-	0	0.81140 Hartree
182	-	0	0.81651 Hartree
183	-	0	0.82184 Hartree
184	-	0	0.83076 Hartree
185	-	0	0.84530 Hartree
186	-	0	0.84823 Hartree
187	-	0	0.85223 Hartree
188	-	0	0.85546 Hartree
189	-	0	0.86438 Hartree
190	-	0	0.86752 Hartree
191	-	0	0.87690 Hartree
192	-	0	0.88168 Hartree
193	-	0	0.88377 Hartree
194	-	0	0.88919 Hartree
195	-	0	0.89401 Hartree
196	-	0	0.89702 Hartree
197	-	0	0.89998 Hartree
198	-	0	0.90351 Hartree
199	-	0	0.90727 Hartree
200	-	0	0.91015 Hartree
201	-	0	0.91441 Hartree
202	-	0	0.91894 Hartree
203	-	0	0.92710 Hartree
204	-	0	0.92927 Hartree
205	-	0	0.93818 Hartree
206	-	0	0.94222 Hartree
207	-	0	0.95101 Hartree
208	-	0	0.95164 Hartree
209	-	0	0.95945 Hartree
210	-	0	0.97056 Hartree
211	-	0	0.97442 Hartree
212	-	0	0.97699 Hartree
213	-	0	0.98369 Hartree
214	-	0	0.99426 Hartree
215	-	0	1.00652 Hartree
216	-	0	1.01312 Hartree
217	-	0	1.02155 Hartree
218	-	0	1.02286 Hartree
219	-	0	1.03332 Hartree
220	-	0	1.04151 Hartree
221	-	0	1.04718 Hartree
222	-	0	1.06915 Hartree
223	-	0	1.08419 Hartree
224	-	0	1.09625 Hartree
225	-	0	1.12257 Hartree
226	-	0	1.13553 Hartree
227	-	0	1.14109 Hartree
228	-	0	1.15860 Hartree
229	-	0	1.16111 Hartree
230	-	0	1.17061 Hartree
231	-	0	1.20580 Hartree
232	-	0	1.21953 Hartree
233	-	0	1.23405 Hartree
234	-	0	1.25447 Hartree
235	-	0	1.27113 Hartree
236	-	0	1.28786 Hartree
237	-	0	1.29110 Hartree
238	-	0	1.30287 Hartree
239	-	0	1.33594 Hartree
240	-	0	1.34729 Hartree
241	-	0	1.36189 Hartree
242	-	0	1.37601 Hartree
243	-	0	1.38975 Hartree
244	-	0	1.40610 Hartree
245	-	0	1.41958 Hartree
246	-	0	1.42381 Hartree
247	-	0	1.43138 Hartree
248	-	0	1.45501 Hartree
249	-	0	1.47190 Hartree
250	-	0	1.48095 Hartree
251	-	0	1.49124 Hartree
252	-	0	1.49790 Hartree
253	-	0	1.51432 Hartree
254	-	0	1.57957 Hartree
255	-	0	1.60193 Hartree
256	-	0	1.60946 Hartree
257	-	0	1.62672 Hartree
258	-	0	1.63668 Hartree
259	-	0	1.64642 Hartree
260	-	0	1.65858 Hartree
261	-	0	1.66971 Hartree
262	-	0	1.67950 Hartree
263	-	0	1.69811 Hartree
264	-	0	1.70770 Hartree
265	-	0	1.71341 Hartree
266	-	0	1.72452 Hartree
267	-	0	1.73949 Hartree
268	-	0	1.75261 Hartree
269	-	0	1.76489 Hartree
270	-	0	1.77580 Hartree
271	-	0	1.79588 Hartree
272	-	0	1.80619 Hartree
273	-	0	1.81491 Hartree
274	-	0	1.82049 Hartree
275	-	0	1.83647 Hartree
276	-	0	1.84244 Hartree
277	-	0	1.85771 Hartree
278	-	0	1.86545 Hartree
279	-	0	1.88054 Hartree
280	-	0	1.88394 Hartree
281	-	0	1.88906 Hartree
282	-	0	1.89792 Hartree
283	-	0	1.91465 Hartree
284	-	0	1.92845 Hartree
285	-	0	1.93453 Hartree
286	-	0	1.94606 Hartree
287	-	0	1.95423 Hartree
288	-	0	1.96433 Hartree
289	-	0	1.96599 Hartree
290	-	0	1.97432 Hartree
291	-	0	1.98144 Hartree
292	-	0	1.99464 Hartree
293	-	0	1.99800 Hartree
294	-	0	2.01137 Hartree
295	-	0	2.01563 Hartree
296	-	0	2.02482 Hartree
297	-	0	2.03077 Hartree
298	-	0	2.04190 Hartree
299	-	0	2.05263 Hartree
300	-	0	2.06266 Hartree
301	-	0	2.07213 Hartree
302	-	0	2.08617 Hartree
303	-	0	2.09380 Hartree
304	-	0	2.10644 Hartree
305	-	0	2.11570 Hartree
306	-	0	2.13387 Hartree
307	-	0	2.14833 Hartree
308	-	0	2.15781 Hartree
309	-	0	2.17374 Hartree
310	-	0	2.18175 Hartree
311	-	0	2.19658 Hartree
312	-	0	2.21219 Hartree
313	-	0	2.23057 Hartree
314	-	0	2.24512 Hartree
315	-	0	2.25149 Hartree
316	-	0	2.27281 Hartree
317	-	0	2.28255 Hartree
318	-	0	2.29340 Hartree
319	-	0	2.30463 Hartree
320	-	0	2.31705 Hartree
321	-	0	2.32133 Hartree
322	-	0	2.32820 Hartree
323	-	0	2.33251 Hartree
324	-	0	2.35073 Hartree
325	-	0	2.35955 Hartree
326	-	0	2.36403 Hartree
327	-	0	2.38203 Hartree
328	-	0	2.39191 Hartree
329	-	0	2.41419 Hartree
330	-	0	2.42043 Hartree
331	-	0	2.43058 Hartree
332	-	0	2.46183 Hartree
333	-	0	2.47527 Hartree
334	-	0	2.48027 Hartree
335	-	0	2.49313 Hartree
336	-	0	2.50954 Hartree
337	-	0	2.52955 Hartree
338	-	0	2.56418 Hartree
339	-	0	2.57700 Hartree
340	-	0	2.58317 Hartree
341	-	0	2.61197 Hartree
342	-	0	2.62974 Hartree
343	-	0	2.64406 Hartree
344	-	0	2.66057 Hartree
345	-	0	2.67875 Hartree
346	-	0	2.68897 Hartree
347	-	0	2.70308 Hartree
348	-	0	2.70746 Hartree
349	-	0	2.71600 Hartree
350	-	0	2.74824 Hartree
351	-	0	2.78913 Hartree
352	-	0	2.80009 Hartree
353	-	0	2.82446 Hartree
354	-	0	2.85822 Hartree
355	-	0	2.90276 Hartree
356	-	0	2.92721 Hartree
357	-	0	2.94968 Hartree
358	-	0	2.96308 Hartree
359	-	0	3.00590 Hartree
360	-	0	3.02631 Hartree
361	-	0	3.07677 Hartree
362	-	0	3.15277 Hartree
363	-	0	3.18140 Hartree
364	-	0	3.23411 Hartree
365	-	0	3.82338 Hartree
366	-	0	3.97761 Hartree
367	-	0	4.00846 Hartree
368	-	0	4.05528 Hartree
369	-	0	4.11179 Hartree
370	-	0	4.14417 Hartree
371	-	0	4.17622 Hartree
372	-	0	4.18960 Hartree
373	-	0	4.20614 Hartree
374	-	0	4.22840 Hartree
375	-	0	4.26336 Hartree
376	-	0	4.32975 Hartree
377	-	0	4.36460 Hartree
378	-	0	4.39326 Hartree
379	-	0	4.40188 Hartree
380	-	0	4.45278 Hartree
381	-	0	4.48093 Hartree
382	-	0	4.52144 Hartree
383	-	0	4.55416 Hartree
384	-	0	4.61358 Hartree
385	-	0	4.64699 Hartree
386	-	0	4.73308 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.10048
2	C	-0.05964
3	C	-0.49765
4	C	-0.13719
5	C	-0.17285
6	C	0.06914
7	O	-0.59124
8	C	0.09447
9	C	-0.48253
10	C	-0.67910
11	H	0.23429
12	H	0.22046
13	H	0.23739
14	H	0.25106
15	H	0.22508
16	C	-0.47105
17	C	-0.68113
18	H	0.22576
19	H	0.22632
20	H	0.23707
21	H	0.23484
22	H	0.23624
23	H	0.20676
24	H	0.24476
25	H	0.26028
26	C	0.81150
27	O	-0.60237
28	O	-0.56004
29	C	-0.11327
30	C	-0.70053
31	H	0.23610
32	H	0.23730
33	H	0.24021
34	H	0.22617
35	H	0.22649
36	H	0.24876
37	H	0.25664
38	H	0.22690
39	N	-0.89973
40	H	0.39054
41	H	0.37695
42	H	0.26202
43	N	-0.64660
44	H	0.41227
45	C	0.70286
46	O	-0.65159
47	C	-0.76115
48	H	0.26019
49	H	0.25985
50	H	0.22949

Natural Atomic Orbitals

Display Range		- / 386
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999103302	-10.087607470 Hartree
2	C1 Val(2s)	0.944392434	-0.211717148 Hartree
3	C1 Ryd(3s)	0.002141588	1.570244081 Hartree
4	C1 Ryd(4s)	0.000054133	4.411744462 Hartree
5	C1 Val(2p)	0.892374066	-0.065954204 Hartree
6	C1 Ryd(3p)	0.005800735	0.871942132 Hartree
7	C1 Val(2p)	1.045425923	-0.091529041 Hartree
8	C1 Ryd(3p)	0.003266136	0.850813432 Hartree
9	C1 Val(2p)	1.196989994	-0.104481668 Hartree
10	C1 Ryd(3p)	0.005785622	0.963593972 Hartree
11	C1 Ryd(3d)	0.001389079	2.304550535 Hartree
12	C1 Ryd(3d)	0.000463067	2.048641011 Hartree
13	C1 Ryd(3d)	0.000984453	2.195794581 Hartree
14	C1 Ryd(3d)	0.001033473	2.159536332 Hartree
15	C1 Ryd(3d)	0.001276276	2.210790230 Hartree
16	C2 Cor(1s)	1.999179564	-10.088093235 Hartree
17	C2 Val(2s)	0.945031985	-0.212198370 Hartree
18	C2 Ryd(3s)	0.002053365	1.514920150 Hartree
19	C2 Ryd(4s)	0.000068098	4.396628889 Hartree
20	C2 Val(2p)	1.013970535	-0.076996910 Hartree
21	C2 Ryd(3p)	0.003128003	0.731495819 Hartree
22	C2 Val(2p)	0.944312125	-0.071016555 Hartree
23	C2 Ryd(3p)	0.005263535	0.783197292 Hartree
24	C2 Val(2p)	1.137523021	-0.089817807 Hartree
25	C2 Ryd(3p)	0.003595232	0.944185488 Hartree
26	C2 Ryd(3d)	0.001507167	2.301325722 Hartree
27	C2 Ryd(3d)	0.000545729	2.063423934 Hartree
28	C2 Ryd(3d)	0.001011175	2.145107241 Hartree
29	C2 Ryd(3d)	0.000672358	2.122635957 Hartree
30	C2 Ryd(3d)	0.001780021	2.180129148 Hartree
31	C3 Cor(1s)	1.999226280	-10.053181613 Hartree
32	C3 Val(2s)	1.033714843	-0.235317292 Hartree
33	C3 Ryd(3s)	0.000839581	1.558977478 Hartree
34	C3 Ryd(4s)	0.000033664	4.325937005 Hartree
35	C3 Val(2p)	1.146398130	-0.088628586 Hartree
36	C3 Ryd(3p)	0.003762115	0.812079658 Hartree
37	C3 Val(2p)	1.103527931	-0.082623457 Hartree
38	C3 Ryd(3p)	0.002810317	0.706640346 Hartree
39	C3 Val(2p)	1.201284381	-0.090772817 Hartree
40	C3 Ryd(3p)	0.001951286	0.744495872 Hartree
41	C3 Ryd(3d)	0.001060422	2.246645542 Hartree
42	C3 Ryd(3d)	0.000400910	2.030507461 Hartree
43	C3 Ryd(3d)	0.000532330	2.063440164 Hartree
44	C3 Ryd(3d)	0.000608894	2.098405028 Hartree
45	C3 Ryd(3d)	0.001503619	2.204635546 Hartree
46	C4 Cor(1s)	1.998821482	-10.060064947 Hartree
47	C4 Val(2s)	0.914291768	-0.167273118 Hartree
48	C4 Ryd(3s)	0.001287229	1.073450685 Hartree
49	C4 Ryd(4s)	0.000084831	4.290413166 Hartree
50	C4 Val(2p)	1.089197543	-0.080243363 Hartree
51	C4 Ryd(3p)	0.003826076	1.091764795 Hartree
52	C4 Val(2p)	1.068848706	-0.073954448 Hartree
53	C4 Ryd(3p)	0.004440151	1.081543124 Hartree
54	C4 Val(2p)	1.049869515	-0.099039133 Hartree
55	C4 Ryd(3p)	0.003181990	0.814319208 Hartree
56	C4 Ryd(3d)	0.000865122	2.341684301 Hartree
57	C4 Ryd(3d)	0.000402153	2.142741856 Hartree
58	C4 Ryd(3d)	0.000556724	2.206153558 Hartree
59	C4 Ryd(3d)	0.000743006	2.285267797 Hartree
60	C4 Ryd(3d)	0.000776325	2.112238263 Hartree
61	C5 Cor(1s)	1.998968480	-10.051067803 Hartree
62	C5 Val(2s)	0.972099779	-0.183539517 Hartree
63	C5 Ryd(3s)	0.001318272	1.151610676 Hartree
64	C5 Ryd(4s)	0.000071973	4.274601645 Hartree
65	C5 Val(2p)	1.043192204	-0.051676301 Hartree
66	C5 Ryd(3p)	0.004203463	0.871045136 Hartree
67	C5 Val(2p)	1.148359870	-0.077470612 Hartree
68	C5 Ryd(3p)	0.004093236	1.003052104 Hartree
69	C5 Val(2p)	0.994420732	-0.096282427 Hartree
70	C5 Ryd(3p)	0.002421813	0.723982976 Hartree
71	C5 Ryd(3d)	0.000941710	2.224657695 Hartree
72	C5 Ryd(3d)	0.000564936	2.150871991 Hartree
73	C5 Ryd(3d)	0.000733740	2.136981700 Hartree
74	C5 Ryd(3d)	0.000713455	2.251293210 Hartree
75	C5 Ryd(3d)	0.000747758	2.006496154 Hartree
76	C6 Cor(1s)	1.999026720	-10.122075841 Hartree
77	C6 Val(2s)	0.935041156	-0.213014860 Hartree
78	C6 Ryd(3s)	0.001404623	1.573182316 Hartree
79	C6 Ryd(4s)	0.000077006	4.466969672 Hartree
80	C6 Val(2p)	0.928408091	-0.073077947 Hartree
81	C6 Ryd(3p)	0.005864273	0.752524435 Hartree
82	C6 Val(2p)	0.868316823	-0.071332594 Hartree
83	C6 Ryd(3p)	0.005975947	0.823675737 Hartree
84	C6 Val(2p)	1.175349032	-0.103110271 Hartree
85	C6 Ryd(3p)	0.004531933	0.909982266 Hartree
86	C6 Ryd(3d)	0.001413094	2.309840253 Hartree
87	C6 Ryd(3d)	0.000612176	2.011169259 Hartree
88	C6 Ryd(3d)	0.001356114	2.177898932 Hartree
89	C6 Ryd(3d)	0.001887200	2.216448142 Hartree
90	C6 Ryd(3d)	0.001596092	2.230205704 Hartree
91	O7 Cor(1s)	1.999783187	-18.929036475 Hartree
92	O7 Val(2s)	1.609197325	-0.842460586 Hartree
93	O7 Ryd(3s)	0.001198820	1.907104060 Hartree
94	O7 Ryd(4s)	0.000055178	3.751898021 Hartree
95	O7 Val(2p)	1.760414258	-0.277622043 Hartree
96	O7 Ryd(3p)	0.002503302	1.262571465 Hartree
97	O7 Val(2p)	1.564570716	-0.267121302 Hartree
98	O7 Ryd(3p)	0.001874109	1.426974918 Hartree
99	O7 Val(2p)	1.642993325	-0.280013744 Hartree
100	O7 Ryd(3p)	0.001875757	1.328407865 Hartree
101	O7 Ryd(3d)	0.001360983	2.327415770 Hartree
102	O7 Ryd(3d)	0.001281478	2.025369363 Hartree
103	O7 Ryd(3d)	0.001430260	2.250012955 Hartree
104	O7 Ryd(3d)	0.000876724	2.084254017 Hartree
105	O7 Ryd(3d)	0.001826950	2.236950617 Hartree
106	C8 Cor(1s)	1.999104319	-10.101519013 Hartree
107	C8 Val(2s)	0.956321677	-0.209059731 Hartree
108	C8 Ryd(3s)	0.002379883	1.479187401 Hartree
109	C8 Ryd(4s)	0.000058817	4.426434290 Hartree
110	C8 Val(2p)	1.104450428	-0.073134837 Hartree
111	C8 Ryd(3p)	0.003190473	0.878210539 Hartree
112	C8 Val(2p)	0.967624803	-0.064363520 Hartree
113	C8 Ryd(3p)	0.003607672	0.875392588 Hartree
114	C8 Val(2p)	0.857429179	-0.048305068 Hartree
115	C8 Ryd(3p)	0.005024377	0.888130571 Hartree
116	C8 Ryd(3d)	0.000900287	2.056658150 Hartree
117	C8 Ryd(3d)	0.001613380	2.204886735 Hartree
118	C8 Ryd(3d)	0.001514149	2.252585021 Hartree
119	C8 Ryd(3d)	0.001116018	2.283815089 Hartree
120	C8 Ryd(3d)	0.001192399	2.170796407 Hartree
121	C9 Cor(1s)	1.999302747	-10.033694673 Hartree
122	C9 Val(2s)	1.043278976	-0.225681702 Hartree
123	C9 Ryd(3s)	0.000855208	1.443707998 Hartree
124	C9 Ryd(4s)	0.000039764	4.350518443 Hartree
125	C9 Val(2p)	1.103559998	-0.061804803 Hartree
126	C9 Ryd(3p)	0.001352891	0.654080240 Hartree
127	C9 Val(2p)	1.249104019	-0.067761932 Hartree
128	C9 Ryd(3p)	0.004180598	0.884160284 Hartree
129	C9 Val(2p)	1.074383754	-0.057027137 Hartree
130	C9 Ryd(3p)	0.002433816	0.697336040 Hartree
131	C9 Ryd(3d)	0.001097498	2.137234387 Hartree
132	C9 Ryd(3d)	0.000630659	2.056084039 Hartree
133	C9 Ryd(3d)	0.000778703	2.030674055 Hartree
134	C9 Ryd(3d)	0.000691482	2.087809838 Hartree
135	C9 Ryd(3d)	0.000841993	2.260822631 Hartree
136	C10 Cor(1s)	1.999456588	-10.034717280 Hartree
137	C10 Val(2s)	1.101695092	-0.240522763 Hartree
138	C10 Ryd(3s)	0.000295492	1.292972069 Hartree
139	C10 Ryd(4s)	0.000026342	4.273221474 Hartree
140	C10 Val(2p)	1.246701311	-0.067654177 Hartree
141	C10 Ryd(3p)	0.001890155	0.713499578 Hartree
142	C10 Val(2p)	1.241929778	-0.064319273 Hartree
143	C10 Ryd(3p)	0.001148424	0.674276952 Hartree
144	C10 Val(2p)	1.080900342	-0.054460169 Hartree
145	C10 Ryd(3p)	0.000868870	0.579776495 Hartree
146	C10 Ryd(3d)	0.000937640	2.035001530 Hartree
147	C10 Ryd(3d)	0.000623737	1.951955488 Hartree
148	C10 Ryd(3d)	0.000755680	2.004761155 Hartree
149	C10 Ryd(3d)	0.001020663	2.074474640 Hartree
150	C10 Ryd(3d)	0.000851163	2.235133434 Hartree
151	H11 Val(1s)	0.764819195	0.103031138 Hartree
152	H11 Ryd(2s)	0.000889897	0.669667827 Hartree
153	H12 Val(1s)	0.778549219	0.096893409 Hartree
154	H12 Ryd(2s)	0.000991266	0.739817142 Hartree
155	H13 Val(1s)	0.761019019	0.112407124 Hartree
156	H13 Ryd(2s)	0.001589184	0.748601516 Hartree
157	H14 Val(1s)	0.747020104	0.117785485 Hartree
158	H14 Ryd(2s)	0.001921862	0.791346902 Hartree
159	H15 Val(1s)	0.773311146	0.095681462 Hartree
160	H15 Ryd(2s)	0.001607947	0.713766479 Hartree
161	C16 Cor(1s)	1.999294837	-10.038053581 Hartree
162	C16 Val(2s)	1.040901604	-0.229063411 Hartree
163	C16 Ryd(3s)	0.000895204	1.437169915 Hartree
164	C16 Ryd(4s)	0.000044032	4.353169414 Hartree
165	C16 Val(2p)	1.234466538	-0.071669481 Hartree
166	C16 Ryd(3p)	0.003965673	0.852653913 Hartree
167	C16 Val(2p)	1.043443586	-0.061013473 Hartree
168	C16 Ryd(3p)	0.002062370	0.647079978 Hartree
169	C16 Val(2p)	1.139619579	-0.064799270 Hartree
170	C16 Ryd(3p)	0.002233008	0.689794087 Hartree
171	C16 Ryd(3d)	0.000408001	1.991794878 Hartree
172	C16 Ryd(3d)	0.001348158	2.138485541 Hartree
173	C16 Ryd(3d)	0.000769130	2.199426681 Hartree
174	C16 Ryd(3d)	0.001113080	2.203476644 Hartree
175	C16 Ryd(3d)	0.000489657	2.016913559 Hartree
176	C17 Cor(1s)	1.999452963	-10.042608734 Hartree
177	C17 Val(2s)	1.100534859	-0.248112195 Hartree
178	C17 Ryd(3s)	0.000285658	1.276486711 Hartree
179	C17 Ryd(4s)	0.000025788	4.250304615 Hartree
180	C17 Val(2p)	1.239846209	-0.073527929 Hartree
181	C17 Ryd(3p)	0.001093771	0.673320854 Hartree
182	C17 Val(2p)	1.181347471	-0.071268605 Hartree
183	C17 Ryd(3p)	0.001686966	0.691653731 Hartree
184	C17 Val(2p)	1.151751703	-0.067133430 Hartree
185	C17 Ryd(3p)	0.000934797	0.609269611 Hartree
186	C17 Ryd(3d)	0.000452082	1.922971301 Hartree
187	C17 Ryd(3d)	0.001230888	2.107391849 Hartree
188	C17 Ryd(3d)	0.000826067	2.173957074 Hartree
189	C17 Ryd(3d)	0.001175709	2.132423634 Hartree
190	C17 Ryd(3d)	0.000482778	1.939907983 Hartree
191	H18 Val(1s)	0.773124526	0.090123580 Hartree
192	H18 Ryd(2s)	0.001117648	0.685609207 Hartree
193	H19 Val(1s)	0.772747357	0.093326133 Hartree
194	H19 Ryd(2s)	0.000929200	0.728790842 Hartree
195	H20 Val(1s)	0.762071368	0.097621930 Hartree
196	H20 Ryd(2s)	0.000856226	0.661301909 Hartree
197	H21 Val(1s)	0.763104620	0.098896685 Hartree
198	H21 Ryd(2s)	0.002051335	0.691467464 Hartree
199	H22 Val(1s)	0.762059568	0.104041144 Hartree
200	H22 Ryd(2s)	0.001701150	0.738888106 Hartree
201	H23 Val(1s)	0.790870427	0.076743737 Hartree
202	H23 Ryd(2s)	0.002374473	0.781534512 Hartree
203	H24 Val(1s)	0.753341898	0.072256971 Hartree
204	H24 Ryd(2s)	0.001894618	0.655233916 Hartree
205	H25 Val(1s)	0.737379725	0.107323400 Hartree
206	H25 Ryd(2s)	0.002342926	0.685180904 Hartree
207	C26 Cor(1s)	1.999328177	-10.194382849 Hartree
208	C26 Val(2s)	0.767126818	-0.145431411 Hartree
209	C26 Ryd(3s)	0.003639869	1.465137003 Hartree
210	C26 Ryd(4s)	0.000394686	3.222353184 Hartree
211	C26 Val(2p)	0.873730529	-0.034755452 Hartree
212	C26 Ryd(3p)	0.006146644	0.899697859 Hartree
213	C26 Val(2p)	0.746665157	-0.011978052 Hartree
214	C26 Ryd(3p)	0.017636588	0.792778076 Hartree
215	C26 Val(2p)	0.756604054	-0.080247099 Hartree
216	C26 Ryd(3p)	0.006320264	0.677086229 Hartree
217	C26 Ryd(3d)	0.003299443	2.435335201 Hartree
218	C26 Ryd(3d)	0.001615313	2.144968390 Hartree
219	C26 Ryd(3d)	0.001932099	2.415721405 Hartree
220	C26 Ryd(3d)	0.002104676	2.410787153 Hartree
221	C26 Ryd(3d)	0.001958287	2.206358742 Hartree
222	O27 Cor(1s)	1.999791478	-18.866427868 Hartree
223	O27 Val(2s)	1.701254945	-0.883630798 Hartree
224	O27 Ryd(3s)	0.000324235	2.112402142 Hartree
225	O27 Ryd(4s)	0.000077863	3.617433063 Hartree
226	O27 Val(2p)	1.790304008	-0.252568957 Hartree
227	O27 Ryd(3p)	0.001272365	1.240253522 Hartree
228	O27 Val(2p)	1.561019566	-0.284417522 Hartree
229	O27 Ryd(3p)	0.000439369	1.306733255 Hartree
230	O27 Val(2p)	1.533527124	-0.251126068 Hartree
231	O27 Ryd(3p)	0.000736866	1.124923151 Hartree
232	O27 Ryd(3d)	0.003360932	2.175834678 Hartree
233	O27 Ryd(3d)	0.001071320	1.923526349 Hartree
234	O27 Ryd(3d)	0.003702287	2.248342338 Hartree
235	O27 Ryd(3d)	0.003424948	2.190676441 Hartree
236	O27 Ryd(3d)	0.002065183	1.981544211 Hartree
237	O28 Cor(1s)	1.999739130	-18.982316253 Hartree
238	O28 Val(2s)	1.623492923	-0.888815752 Hartree
239	O28 Ryd(3s)	0.001239137	2.101212835 Hartree
240	O28 Ryd(4s)	0.000103829	3.703075616 Hartree
241	O28 Val(2p)	1.444833915	-0.315402206 Hartree
242	O28 Ryd(3p)	0.000740819	1.493240096 Hartree
243	O28 Val(2p)	1.750466376	-0.335105613 Hartree
244	O28 Ryd(3p)	0.001706549	1.243244335 Hartree
245	O28 Val(2p)	1.728331349	-0.323927424 Hartree
246	O28 Ryd(3p)	0.001698423	1.165891098 Hartree
247	O28 Ryd(3d)	0.001972969	2.281477513 Hartree
248	O28 Ryd(3d)	0.000729835	2.143766608 Hartree
249	O28 Ryd(3d)	0.001984237	2.102000130 Hartree
250	O28 Ryd(3d)	0.001434755	2.173628525 Hartree
251	O28 Ryd(3d)	0.001565273	2.009377346 Hartree
252	C29 Cor(1s)	1.999277124	-10.128694877 Hartree
253	C29 Val(2s)	1.038350526	-0.261642140 Hartree
254	C29 Ryd(3s)	0.002451467	1.240377082 Hartree
255	C29 Ryd(4s)	0.000049404	4.285981698 Hartree
256	C29 Val(2p)	0.744258894	-0.067251376 Hartree
257	C29 Ryd(3p)	0.002490595	0.664621910 Hartree
258	C29 Val(2p)	1.120206863	-0.090940613 Hartree
259	C29 Ryd(3p)	0.002765445	0.657876992 Hartree
260	C29 Val(2p)	1.194816173	-0.096796660 Hartree
261	C29 Ryd(3p)	0.002256184	0.718402474 Hartree
262	C29 Ryd(3d)	0.000980906	2.106756883 Hartree
263	C29 Ryd(3d)	0.001284087	2.051548911 Hartree
264	C29 Ryd(3d)	0.001098159	2.114813834 Hartree
265	C29 Ryd(3d)	0.001769520	2.154272343 Hartree
266	C29 Ryd(3d)	0.001213691	2.060445326 Hartree
267	C30 Cor(1s)	1.999448276	-10.061178104 Hartree
268	C30 Val(2s)	1.112321290	-0.274288382 Hartree
269	C30 Ryd(3s)	0.000439614	1.234371678 Hartree
270	C30 Ryd(4s)	0.000027763	4.246801641 Hartree
271	C30 Val(2p)	1.203864285	-0.092080560 Hartree
272	C30 Ryd(3p)	0.001919399	0.632956178 Hartree
273	C30 Val(2p)	1.173918547	-0.089727820 Hartree
274	C30 Ryd(3p)	0.001140216	0.584978095 Hartree
275	C30 Val(2p)	1.202146771	-0.091269308 Hartree
276	C30 Ryd(3p)	0.001174071	0.597808761 Hartree
277	C30 Ryd(3d)	0.000601066	1.972856355 Hartree
278	C30 Ryd(3d)	0.000689910	1.995876907 Hartree
279	C30 Ryd(3d)	0.000898066	2.077677054 Hartree
280	C30 Ryd(3d)	0.001030707	2.069449379 Hartree
281	C30 Ryd(3d)	0.000905872	2.009586867 Hartree
282	H31 Val(1s)	0.762590021	0.080128019 Hartree
283	H31 Ryd(2s)	0.001312510	0.649683631 Hartree
284	H32 Val(1s)	0.761405313	0.081309609 Hartree
285	H32 Ryd(2s)	0.001294319	0.649409459 Hartree
286	H33 Val(1s)	0.759072459	0.074944228 Hartree
287	H33 Ryd(2s)	0.000720738	0.647902631 Hartree
288	H34 Val(1s)	0.771786102	0.078473542 Hartree
289	H34 Ryd(2s)	0.002044325	0.641779434 Hartree
290	H35 Val(1s)	0.771450173	0.078671861 Hartree
291	H35 Ryd(2s)	0.002058345	0.643368609 Hartree
292	H36 Val(1s)	0.749247820	0.079753344 Hartree
293	H36 Ryd(2s)	0.001995054	0.681800837 Hartree
294	H37 Val(1s)	0.741740989	0.088965730 Hartree
295	H37 Ryd(2s)	0.001621699	0.683327335 Hartree
296	H38 Val(1s)	0.770654273	0.079123010 Hartree
297	H38 Ryd(2s)	0.002441047	0.664019581 Hartree
298	N39 Cor(1s)	1.999631525	-14.155528833 Hartree
299	N39 Val(2s)	1.418242010	-0.548896688 Hartree
300	N39 Ryd(3s)	0.000351669	1.647238063 Hartree
301	N39 Ryd(4s)	0.000028417	3.716320842 Hartree
302	N39 Val(2p)	1.606070720	-0.195223566 Hartree
303	N39 Ryd(3p)	0.003768598	0.973943550 Hartree
304	N39 Val(2p)	1.378683058	-0.180117272 Hartree
305	N39 Ryd(3p)	0.003133712	0.877352128 Hartree
306	N39 Val(2p)	1.479582685	-0.182232345 Hartree
307	N39 Ryd(3p)	0.002956842	0.910990950 Hartree
308	N39 Ryd(3d)	0.002037508	2.199294256 Hartree
309	N39 Ryd(3d)	0.001111589	1.956341357 Hartree
310	N39 Ryd(3d)	0.001064449	2.132700889 Hartree
311	N39 Ryd(3d)	0.001095612	2.005205968 Hartree
312	N39 Ryd(3d)	0.001976504	2.180863868 Hartree
313	H40 Val(1s)	0.606926556	0.151372670 Hartree
314	H40 Ryd(2s)	0.002529764	0.730988639 Hartree
315	H41 Val(1s)	0.621518238	0.134381201 Hartree
316	H41 Ryd(2s)	0.001534496	0.647532717 Hartree
317	H42 Val(1s)	0.734776580	0.095625870 Hartree
318	H42 Ryd(2s)	0.003199646	0.809004405 Hartree
319	N43 Cor(1s)	1.999338218	-14.187517551 Hartree
320	N43 Val(2s)	1.259327254	-0.521234332 Hartree
321	N43 Ryd(3s)	0.001397609	1.582761705 Hartree
322	N43 Ryd(4s)	0.000062636	3.903411079 Hartree
323	N43 Val(2p)	1.367352028	-0.227466649 Hartree
324	N43 Ryd(3p)	0.001938300	1.060728018 Hartree
325	N43 Val(2p)	1.622627541	-0.238223864 Hartree
326	N43 Ryd(3p)	0.004358441	0.962265712 Hartree
327	N43 Val(2p)	1.383911223	-0.232296569 Hartree
328	N43 Ryd(3p)	0.002047435	1.335244140 Hartree
329	N43 Ryd(3d)	0.000722322	2.152342090 Hartree
330	N43 Ryd(3d)	0.000749256	2.244319125 Hartree
331	N43 Ryd(3d)	0.000810210	2.001891812 Hartree
332	N43 Ryd(3d)	0.000809307	2.121782091 Hartree
333	N43 Ryd(3d)	0.001149574	2.277552819 Hartree
334	H44 Val(1s)	0.585724085	0.128128607 Hartree
335	H44 Ryd(2s)	0.002003232	0.635255908 Hartree
336	C45 Cor(1s)	1.999399760	-10.159708987 Hartree
337	C45 Val(2s)	0.780936329	-0.131214472 Hartree
338	C45 Ryd(3s)	0.003916388	1.312145050 Hartree
339	C45 Ryd(4s)	0.000336774	3.633880685 Hartree
340	C45 Val(2p)	0.896376430	-0.040572773 Hartree
341	C45 Ryd(3p)	0.006120657	0.869835986 Hartree
342	C45 Val(2p)	0.814760520	-0.080669990 Hartree
343	C45 Ryd(3p)	0.003502307	0.713925597 Hartree
344	C45 Val(2p)	0.763885142	0.029505566 Hartree
345	C45 Ryd(3p)	0.018511132	0.757576390 Hartree
346	C45 Ryd(3d)	0.000587256	2.194103562 Hartree
347	C45 Ryd(3d)	0.003402427	2.424239780 Hartree
348	C45 Ryd(3d)	0.002966047	2.243646701 Hartree
349	C45 Ryd(3d)	0.000802476	2.035715817 Hartree
350	C45 Ryd(3d)	0.001639787	2.541469127 Hartree
351	O46 Cor(1s)	1.999785095	-18.842661210 Hartree
352	O46 Val(2s)	1.698349624	-0.860363655 Hartree
353	O46 Ryd(3s)	0.000453204	2.015693586 Hartree
354	O46 Ryd(4s)	0.000063377	3.644553593 Hartree
355	O46 Val(2p)	1.776703187	-0.228464514 Hartree
356	O46 Ryd(3p)	0.001441257	1.212542913 Hartree
357	O46 Val(2p)	1.569005913	-0.220543103 Hartree
358	O46 Ryd(3p)	0.000812481	1.128476344 Hartree
359	O46 Val(2p)	1.592282174	-0.274374688 Hartree
360	O46 Ryd(3p)	0.000388509	1.370830281 Hartree
361	O46 Ryd(3d)	0.000134075	1.903282965 Hartree
362	O46 Ryd(3d)	0.003583688	2.181452341 Hartree
363	O46 Ryd(3d)	0.003582172	2.069009022 Hartree
364	O46 Ryd(3d)	0.000137304	1.881306019 Hartree
365	O46 Ryd(3d)	0.004869545	2.584399325 Hartree
366	C47 Cor(1s)	1.999350217	-10.060359808 Hartree
367	C47 Val(2s)	1.130857413	-0.276743915 Hartree
368	C47 Ryd(3s)	0.000301648	1.346977793 Hartree
369	C47 Ryd(4s)	0.000022630	4.195746167 Hartree
370	C47 Val(2p)	1.160339481	-0.095838607 Hartree
371	C47 Ryd(3p)	0.001047212	0.578551838 Hartree
372	C47 Val(2p)	1.227854921	-0.097743777 Hartree
373	C47 Ryd(3p)	0.000624782	0.610142039 Hartree
374	C47 Val(2p)	1.234766848	-0.091690963 Hartree
375	C47 Ryd(3p)	0.001822052	0.662232618 Hartree
376	C47 Ryd(3d)	0.000587399	1.993844578 Hartree
377	C47 Ryd(3d)	0.000934420	2.131630734 Hartree
378	C47 Ryd(3d)	0.000399924	1.924893514 Hartree
379	C47 Ryd(3d)	0.000994998	2.088412074 Hartree
380	C47 Ryd(3d)	0.001243120	2.127937766 Hartree
381	H48 Val(1s)	0.738642368	0.092615462 Hartree
382	H48 Ryd(2s)	0.001166438	0.651834999 Hartree
383	H49 Val(1s)	0.739330975	0.082340709 Hartree
384	H49 Ryd(2s)	0.000823783	0.654297760 Hartree
385	H50 Val(1s)	0.769481747	0.068023610 Hartree
386	H50 Ryd(2s)	0.001026147	0.658694884 Hartree

Natural Hybrid Orbitals

Display Range		- / 386
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(27.49%)p2.64(72.46%)d0.00(0.05%)	1.015779653	-0.121658131 Hartree
2	BD(1)C2(C1) 2s(26.08%)p2.83(73.86%)d0.00(0.06%)	0.994183660	-0.111837382 Hartree
3	BD(1)C1(C6) 1s(26.56%)p2.76(73.38%)d0.00(0.06%)	1.025748069	-0.124984200 Hartree
4	BD(1)C6(C1) 6s(28.39%)p2.52(71.55%)d0.00(0.06%)	0.991585369	-0.118421363 Hartree
5	BD(1)C1(H42) 1s(23.62%)p3.23(76.29%)d0.00(0.09%)	1.259384373	-0.146932332 Hartree
6	BD(1)H42(C1) 42s(100.00%)	0.734738310	0.099963268 Hartree
7	BD(1)C1(N43) 1s(22.34%)p3.47(77.54%)d0.01(0.11%)	0.783577641	-0.060994175 Hartree
8	BD(1)N43(C1) 43s(34.49%)p1.90(65.45%)d0.00(0.06%)	1.229676554	-0.307464297 Hartree
9	BD(1)C2(C3) 2s(27.37%)p2.65(72.58%)d0.00(0.06%)	0.992726639	-0.108154351 Hartree
10	BD(1)C3(C2) 3s(27.39%)p2.65(72.56%)d0.00(0.05%)	1.019583901	-0.109699856 Hartree
11	BD(1)C2(H38) 2s(22.51%)p3.44(77.39%)d0.00(0.10%)	1.228003626	-0.135910799 Hartree
12	BD(1)H38(C2) 38s(100.00%)	0.770630719	0.082328619 Hartree
13	BD(1)C2(N39) 2s(23.97%)p3.17(75.93%)d0.00(0.10%)	0.832383489	-0.077380066 Hartree
14	BD(1)N39(C2) 39s(32.28%)p2.09(67.62%)d0.00(0.11%)	1.172843928	-0.261660677 Hartree
15	BD(1)C3(C4) 3s(26.76%)p2.73(73.17%)d0.00(0.06%)	0.985498888	-0.094127052 Hartree
16	BD(1)C4(C3) 4s(32.67%)p2.06(67.28%)d0.00(0.04%)	1.016391209	-0.110308484 Hartree
17	BD(1)C3(H36) 3s(22.48%)p3.44(77.43%)d0.00(0.08%)	1.238129735	-0.139612029 Hartree
18	BD(1)H36(C3) 36s(100.00%)	0.749238925	0.081784392 Hartree
19	BD(1)C3(H37) 3s(23.34%)p3.28(76.58%)d0.00(0.08%)	1.246307182	-0.138130752 Hartree
20	BD(1)H37(C3) 37s(100.00%)	0.741736410	0.090438574 Hartree
21	BD(1)C4(C5) 4s(37.34%)p1.68(62.61%)d0.00(0.05%)	1.017034081	-0.053671542 Hartree
22	BD(1)C5(C4) 5s(37.99%)p1.63(61.93%)d0.00(0.07%)	0.979369948	-0.030673835 Hartree
23	BD(2)C4(C5) 4s(0.01%)p99.99(99.93%)d5.08(0.06%)	1.031367077	-0.113629038 Hartree
24	BD(2)C5(C4) 5s(0.02%)p99.99(99.90%)d5.06(0.08%)	0.923769233	-0.112119123 Hartree
25	BD(1)C4(C26) 4s(29.93%)p2.34(70.01%)d0.00(0.07%)	1.060134851	-0.133772606 Hartree
26	BD(1)C26(C4) 26s(38.77%)p1.58(61.17%)d0.00(0.06%)	0.981906474	-0.103001669 Hartree
27	BD(1)C5(C6) 5s(32.36%)p2.09(67.58%)d0.00(0.06%)	1.004838933	-0.105593844 Hartree
28	BD(1)C6(C5) 6s(28.12%)p2.55(71.82%)d0.00(0.07%)	1.006984380	-0.111069822 Hartree
29	BD(1)C5(H25) 5s(29.58%)p2.38(70.34%)d0.00(0.08%)	1.254891576	-0.142908901 Hartree
30	BD(1)H25(C5) 25s(100.00%)	0.737362741	0.110073878 Hartree
31	BD(1)C6(O7) 6s(20.91%)p3.77(78.91%)d0.01(0.18%)	0.684525669	-0.062566018 Hartree
32	BD(1)O7(C6) 7s(29.61%)p2.37(70.26%)d0.00(0.13%)	1.333697471	-0.427117930 Hartree
33	BD(1)C6(H24) 6s(22.46%)p3.45(77.44%)d0.00(0.10%)	1.231437297	-0.148329713 Hartree
34	BD(1)H24(C6) 24s(100.00%)	0.753325309	0.074990825 Hartree
35	BD(1)O7(C8) 7s(28.93%)p2.45(70.95%)d0.00(0.12%)	1.365140897	-0.426766778 Hartree
36	BD(1)C8(O7) 8s(18.96%)p4.26(80.83%)d0.01(0.21%)	0.655826984	-0.048484661 Hartree
37	BD(1)C8(C9) 8s(28.39%)p2.52(71.56%)d0.00(0.05%)	1.011672420	-0.099862543 Hartree
38	BD(1)C9(C8) 9s(26.71%)p2.74(73.24%)d0.00(0.06%)	1.000315139	-0.090988470 Hartree
39	BD(1)C8(C16) 8s(28.30%)p2.53(71.64%)d0.00(0.06%)	1.006838693	-0.095718939 Hartree
40	BD(1)C16(C8) 16s(27.23%)p2.67(72.72%)d0.00(0.06%)	1.000834201	-0.092081373 Hartree
41	BD(1)C8(H23) 8s(24.43%)p3.09(75.47%)d0.00(0.10%)	1.217042649	-0.129478809 Hartree
42	BD(1)H23(C8) 23s(100.00%)	0.790848771	0.079777526 Hartree
43	BD(1)C9(C10) 9s(27.10%)p2.69(72.85%)d0.00(0.05%)	1.007425573	-0.088147499 Hartree
44	BD(1)C10(C9) 10s(27.98%)p2.57(71.97%)d0.00(0.05%)	0.987505708	-0.082121369 Hartree
45	BD(1)C9(H14) 9s(23.18%)p3.31(76.74%)d0.00(0.08%)	1.243512603	-0.105485490 Hartree
46	BD(1)H14(C9) 14s(100.00%)	0.747015395	0.119315569 Hartree
47	BD(1)C9(H15) 9s(23.01%)p3.34(76.90%)d0.00(0.09%)	1.223924253	-0.110258751 Hartree
48	BD(1)H15(C9) 15s(100.00%)	0.773306690	0.097084450 Hartree
49	BD(1)C10(H11) 10s(23.83%)p3.19(76.08%)d0.00(0.09%)	1.229658811	-0.109046249 Hartree
50	BD(1)H11(C10) 11s(100.00%)	0.764819072	0.103267960 Hartree
51	BD(1)C10(H12) 10s(24.03%)p3.16(75.89%)d0.00(0.09%)	1.220738931	-0.109255889 Hartree
52	BD(1)H12(C10) 12s(100.00%)	0.778548666	0.097389919 Hartree
53	BD(1)C10(H13) 10s(24.15%)p3.14(75.76%)d0.00(0.09%)	1.237958587	-0.109931416 Hartree
54	BD(1)H13(C10) 13s(100.00%)	0.761015669	0.113660545 Hartree
55	BD(1)C16(C17) 16s(27.09%)p2.69(72.86%)d0.00(0.05%)	1.002009031	-0.091413138 Hartree
56	BD(1)C17(C16) 17s(28.20%)p2.54(71.75%)d0.00(0.05%)	0.994072387	-0.089878962 Hartree
57	BD(1)C16(H21) 16s(22.69%)p3.40(77.22%)d0.00(0.09%)	1.230860765	-0.114376204 Hartree
58	BD(1)H21(C16) 21s(100.00%)	0.763096987	0.100762043 Hartree
59	BD(1)C16(H22) 16s(23.00%)p3.34(76.91%)d0.00(0.09%)	1.229611043	-0.110591328 Hartree
60	BD(1)H22(C16) 22s(100.00%)	0.762056648	0.105207148 Hartree
61	BD(1)C17(H18) 17s(23.77%)p3.20(76.15%)d0.00(0.09%)	1.225985898	-0.119158246 Hartree
62	BD(1)H18(C17) 18s(100.00%)	0.773123282	0.090869655 Hartree
63	BD(1)C17(H19) 17s(24.05%)p3.15(75.86%)d0.00(0.09%)	1.226021921	-0.118014287 Hartree
64	BD(1)H19(C17) 19s(100.00%)	0.772746752	0.093849278 Hartree
65	BD(1)C17(H20) 17s(23.96%)p3.17(75.96%)d0.00(0.08%)	1.232052167	-0.116687273 Hartree
66	BD(1)H20(C17) 20s(100.00%)	0.762071261	0.097842466 Hartree
67	BD(1)C26(O27) 26s(33.82%)p1.95(66.02%)d0.00(0.16%)	0.697734893	0.027561824 Hartree
68	BD(1)O27(C26) 27s(41.70%)p1.39(57.96%)d0.01(0.33%)	1.317281540	-0.496315799 Hartree
69	BD(2)C26(O27) 26s(0.00%)p1.00(99.74%)d0.00(0.26%)	0.787675806	-0.119874791 Hartree
70	BD(2)O27(C26) 27s(0.00%)p1.00(99.71%)d0.00(0.29%)	1.462497555	-0.239794718 Hartree
71	BD(1)C26(O28) 26s(27.38%)p2.64(72.38%)d0.01(0.24%)	0.682732671	-0.034275442 Hartree
72	BD(1)O28(C26) 28s(32.69%)p2.05(67.16%)d0.00(0.14%)	1.410512742	-0.501709238 Hartree
73	BD(1)O28(C29) 28s(28.40%)p2.52(71.49%)d0.00(0.12%)	1.390360560	-0.473076876 Hartree
74	BD(1)C29(O28) 29s(18.79%)p4.31(80.98%)d0.01(0.23%)	0.630059485	-0.074003831 Hartree
75	BD(1)C29(C30) 29s(29.44%)p2.39(70.50%)d0.00(0.06%)	1.003084580	-0.116091403 Hartree
76	BD(1)C30(C29) 30s(27.75%)p2.60(72.19%)d0.00(0.06%)	0.997868102	-0.114467079 Hartree
77	BD(1)C29(H34) 29s(25.95%)p2.85(73.96%)d0.00(0.10%)	1.235205853	-0.148495260 Hartree
78	BD(1)H34(C29) 34s(100.00%)	0.771769675	0.081176533 Hartree
79	BD(1)C29(H35) 29s(25.98%)p2.85(73.93%)d0.00(0.10%)	1.235621155	-0.148616632 Hartree
80	BD(1)H35(C29) 35s(100.00%)	0.771433591	0.081389398 Hartree
81	BD(1)C30(H31) 30s(24.21%)p3.13(75.71%)d0.00(0.08%)	1.234774891	-0.138239863 Hartree
82	BD(1)H31(C30) 31s(100.00%)	0.762588393	0.080990425 Hartree
83	BD(1)C30(H32) 30s(24.24%)p3.12(75.68%)d0.00(0.08%)	1.235897583	-0.138269210 Hartree
84	BD(1)H32(C30) 32s(100.00%)	0.761403700	0.082168990 Hartree
85	BD(1)C30(H33) 30s(23.82%)p3.20(76.10%)d0.00(0.09%)	1.228505101	-0.137247886 Hartree
86	BD(1)H33(C30) 33s(100.00%)	0.759072447	0.074869988 Hartree
87	BD(1)N39(H40) 39s(24.53%)p3.07(75.33%)d0.01(0.14%)	1.394649305	-0.274959254 Hartree
88	BD(1)H40(N39) 40s(100.00%)	0.606904361	0.155352756 Hartree
89	BD(1)N39(H41) 39s(23.69%)p3.22(76.17%)d0.01(0.14%)	1.373738879	-0.269339504 Hartree
90	BD(1)H41(N39) 41s(100.00%)	0.621513840	0.136110365 Hartree
91	BD(1)N43(H44) 43s(26.94%)p2.71(72.97%)d0.00(0.08%)	1.417050194	-0.334225407 Hartree
92	BD(1)H44(N43) 44s(100.00%)	0.585699990	0.132342604 Hartree
93	BD(1)N43(C45) 43s(36.71%)p1.72(63.20%)d0.00(0.08%)	1.282133734	-0.322436280 Hartree
94	BD(1)C45(N43) 45s(31.74%)p2.15(68.13%)d0.00(0.12%)	0.782846809	-0.007973834 Hartree
95	BD(1)C45(O46) 45s(32.01%)p2.12(67.84%)d0.00(0.15%)	0.700643473	0.033329241 Hartree
96	BD(1)O46(C45) 46s(41.09%)p1.43(58.60%)d0.01(0.31%)	1.309997184	-0.468052094 Hartree
97	BD(2)C45(O46) 45s(0.24%)p99.99(99.49%)d1.10(0.27%)	0.781788590	-0.097603403 Hartree
98	BD(2)O46(C45) 46s(0.34%)p99.99(99.40%)d0.75(0.26%)	1.499911942	-0.221343133 Hartree
99	BD(1)C45(C47) 45s(35.95%)p1.78(63.99%)d0.00(0.06%)	0.996151258	-0.113943681 Hartree
100	BD(1)C47(C45) 47s(26.89%)p2.72(73.05%)d0.00(0.07%)	1.044471428	-0.124845355 Hartree
101	BD(1)C47(H48) 47s(24.46%)p3.08(75.46%)d0.00(0.08%)	1.248506706	-0.138726478 Hartree
102	BD(1)H48(C47) 48s(100.00%)	0.738642183	0.092914342 Hartree
103	BD(1)C47(H49) 47s(23.81%)p3.20(76.11%)d0.00(0.08%)	1.239562565	-0.141252372 Hartree
104	BD(1)H49(C47) 49s(100.00%)	0.739330904	0.082525069 Hartree
105	BD(1)C47(H50) 47s(24.82%)p3.03(75.10%)d0.00(0.08%)	1.225669188	-0.140600497 Hartree
106	BD(1)H50(C47) 50s(100.00%)	0.769480854	0.068649238 Hartree
107	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999101577	-10.087632423 Hartree
108	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999179853	-10.087994404 Hartree
109	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999226539	-10.053089162 Hartree
110	CR(1)C4 s(100.00%)p0.00(0.00%)	1.998820036	-10.060467880 Hartree
111	CR(1)C5 s(100.00%)p0.00(0.00%)	1.998972093	-10.051410823 Hartree
112	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999029216	-10.122100258 Hartree
113	CR(1)O7 s(100.00%)	1.999783072	-18.929541497 Hartree
114	CR(1)C8 s(100.00%)	1.999104739	-10.101528314 Hartree
115	CR(1)C9 s(100.00%)p0.00(0.00%)	1.999302491	-10.033550192 Hartree
116	CR(1)C10 s(100.00%)p0.00(0.00%)	1.999456389	-10.034485029 Hartree
117	CR(1)C16 s(100.00%)p0.00(0.00%)	1.999294836	-10.037893258 Hartree
118	CR(1)C17 s(100.00%)p0.00(0.00%)	1.999452849	-10.042362646 Hartree
119	CR(1)C26 s(100.00%)	1.999328427	-10.194601190 Hartree
120	CR(1)O27 s(100.00%)p0.00(0.00%)	1.999789891	-18.867757765 Hartree
121	CR(1)O28 s(100.00%)	1.999738907	-18.982964639 Hartree
122	CR(1)C29 s(100.00%)	1.999275072	-10.128667520 Hartree
123	CR(1)C30 s(100.00%)p0.00(0.00%)	1.999448047	-10.060943403 Hartree
124	CR(1)N39 s(100.00%)p0.00(0.00%)	1.999632407	-14.155456684 Hartree
125	CR(1)N43 s(100.00%)p0.00(0.00%)	1.999339025	-14.187975662 Hartree
126	CR(1)C45 s(100.00%)p0.00(0.00%)	1.999399940	-10.159971308 Hartree
127	CR(1)O46 s(100.00%)p0.00(0.00%)	1.999783668	-18.843922804 Hartree
128	CR(1)C47 s(100.00%)p0.00(0.00%)	1.999349208	-10.060340661 Hartree
129	LP(1)O7 s(41.42%)p1.41(58.52%)d0.00(0.06%)	1.963733376	-0.533743219 Hartree
130	LP(2)O7 s(0.00%)p1.00(99.91%)d0.00(0.09%)	1.921394764	-0.276320994 Hartree
131	LP(1)O27 s(58.26%)p0.72(41.69%)d0.00(0.05%)	1.976649385	-0.680400380 Hartree
132	LP(2)O27 s(0.00%)p1.00(99.78%)d0.00(0.22%)	1.843714586	-0.251695776 Hartree
133	LP(1)O28 s(38.87%)p1.57(61.06%)d0.00(0.07%)	1.963719534	-0.565933354 Hartree
134	LP(2)O28 s(0.00%)p1.00(99.89%)d0.00(0.11%)	1.789808921	-0.320005145 Hartree
135	LP(1)N39 s(19.41%)p4.15(80.50%)d0.00(0.09%)	1.954350970	-0.293194518 Hartree
136	LP(1)N43 s(1.73%)p56.68(98.25%)d0.01(0.02%)	1.708559212	-0.248861088 Hartree
137	LP(1)O46 s(58.49%)p0.71(41.46%)d0.00(0.05%)	1.974317011	-0.659837906 Hartree
138	LP(2)O46 s(0.06%)p99.99(99.76%)d3.34(0.18%)	1.864977311	-0.230914204 Hartree
139	RY*(1)C1 s(3.58%)p26.25(94.06%)d0.66(2.35%)	0.007199861	1.039197951 Hartree
140	RY*(2)C1 s(2.33%)p38.69(89.98%)d3.31(7.69%)	0.003929804	1.099142798 Hartree
141	RY*(3)C1 s(0.41%)p99.99(95.82%)d9.23(3.77%)	0.003013030	0.899815832 Hartree
142	RY*(4)C1 s(5.74%)p0.74(4.25%)d15.68(90.00%)	0.001022317	2.051995101 Hartree
143	RY*(5)C1 s(83.82%)p0.08(7.12%)d0.11(9.07%)	0.000809886	1.588987616 Hartree
144	RY*(6)C1 s(1.93%)p1.08(2.08%)d49.69(95.99%)	0.000339563	2.183558330 Hartree
145	RY*(7)C1 s(7.58%)p0.43(3.22%)d11.77(89.20%)	0.000244104	2.288100490 Hartree
146	RY*(8)C1 s(0.21%)p2.77(0.58%)d99.99(99.21%)	0.000190667	2.052953614 Hartree
147	RY*(9)C1 s(5.59%)p0.43(2.41%)d16.47(92.01%)	0.000115450	2.250184850 Hartree
148	RY*(10)C1 s(88.80%)p0.01(0.79%)d0.12(10.41%)	0.000024288	4.114625915 Hartree
149	RY*(1)C2 s(0.96%)p96.37(92.64%)d6.66(6.40%)	0.004951254	0.873885302 Hartree
150	RY*(2)C2 s(6.36%)p12.92(82.17%)d1.80(11.47%)	0.003879300	1.232964668 Hartree
151	RY*(3)C2 s(0.11%)p99.99(84.21%)d99.99(15.68%)	0.001758715	0.964454738 Hartree
152	RY*(4)C2 s(2.14%)p5.80(12.42%)d39.88(85.44%)	0.001060975	2.032950692 Hartree
153	RY*(5)C2 s(84.60%)p0.07(5.58%)d0.12(9.82%)	0.000560016	1.614459732 Hartree
154	RY*(6)C2 s(4.44%)p0.86(3.81%)d20.65(91.75%)	0.000393211	1.955641469 Hartree
155	RY*(7)C2 s(2.13%)p2.51(5.35%)d43.48(92.52%)	0.000319821	2.162851511 Hartree
156	RY*(8)C2 s(0.29%)p10.26(2.97%)d99.99(96.74%)	0.000138165	2.014305183 Hartree
157	RY*(9)C2 s(32.24%)p0.26(8.24%)d1.85(59.52%)	0.000081515	2.727808272 Hartree
158	RY*(10)C2 s(66.80%)p0.04(2.86%)d0.45(30.34%)	0.000021672	3.586882202 Hartree
159	RY*(1)C3 s(0.44%)p99.99(94.48%)d11.53(5.08%)	0.003604594	0.985499641 Hartree
160	RY*(2)C3 s(5.43%)p17.32(93.99%)d0.11(0.59%)	0.002240156	0.735891927 Hartree
161	RY*(3)C3 s(0.03%)p99.99(88.22%)d99.99(11.75%)	0.001829180	0.944918664 Hartree
162	RY*(4)C3 s(74.50%)p0.04(3.30%)d0.30(22.19%)	0.000639074	1.664094577 Hartree
163	RY*(5)C3 s(0.06%)p47.55(2.73%)d99.99(97.21%)	0.000307371	1.900227067 Hartree
164	RY*(6)C3 s(14.90%)p0.10(1.55%)d5.61(83.55%)	0.000134226	2.266053253 Hartree
165	RY*(7)C3 s(10.39%)p0.52(5.43%)d8.10(84.18%)	0.000105816	2.258666925 Hartree
166	RY*(8)C3 s(3.17%)p1.51(4.78%)d29.08(92.05%)	0.000021545	2.001295746 Hartree
167	RY*(9)C3 s(1.16%)p4.13(4.81%)d80.80(94.03%)	0.000016913	2.047419980 Hartree
168	RY*(10)C3 s(89.95%)p0.01(0.97%)d0.10(9.08%)	0.000009583	3.971831406 Hartree
169	RY*(1)C4 s(0.22%)p99.99(99.32%)d2.03(0.45%)	0.005111984	1.106750328 Hartree
170	RY*(2)C4 s(0.95%)p95.18(90.63%)d8.84(8.42%)	0.004007135	1.354859730 Hartree
171	RY*(3)C4 s(2.79%)p30.90(86.31%)d3.90(10.90%)	0.002478854	0.867385605 Hartree
172	RY*(4)C4 s(92.89%)p0.03(3.04%)d0.04(4.07%)	0.001024637	1.107372101 Hartree
173	RY*(5)C4 s(2.42%)p0.30(0.74%)d40.01(96.84%)	0.000314787	2.455198725 Hartree
174	RY*(6)C4 s(0.19%)p1.09(0.21%)d99.99(99.60%)	0.000195930	1.897748661 Hartree
175	RY*(7)C4 s(4.05%)p2.11(8.54%)d21.57(87.41%)	0.000133519	2.244689402 Hartree
176	RY*(8)C4 s(1.60%)p6.74(10.77%)d54.83(87.63%)	0.000089844	1.895773234 Hartree
177	RY*(9)C4 s(94.79%)p0.01(0.53%)d0.05(4.68%)	0.000070034	4.180906582 Hartree
178	RY*(10)C4 s(0.14%)p0.55(0.08%)d99.99(99.78%)	0.000018644	2.320166925 Hartree
179	RY*(1)C5 s(0.10%)p99.99(95.52%)d44.80(4.38%)	0.004596832	1.213810116 Hartree
180	RY*(2)C5 s(5.44%)p17.24(93.85%)d0.13(0.70%)	0.003443568	0.813691227 Hartree
181	RY*(3)C5 s(0.10%)p99.99(90.09%)d96.93(9.81%)	0.001723400	0.800118812 Hartree
182	RY*(4)C5 s(84.18%)p0.06(4.91%)d0.13(10.91%)	0.000769958	1.320823716 Hartree
183	RY*(5)C5 s(9.17%)p0.08(0.74%)d9.82(90.08%)	0.000192569	2.123974899 Hartree
184	RY*(6)C5 s(0.91%)p8.94(8.16%)d99.58(90.92%)	0.000132808	1.993914544 Hartree
185	RY*(7)C5 s(21.74%)p0.22(4.71%)d3.38(73.55%)	0.000079093	2.629558411 Hartree
186	RY*(8)C5 s(1.95%)p0.26(0.51%)d50.14(97.54%)	0.000024185	2.121345060 Hartree
187	RY*(9)C5 s(35.10%)p0.02(0.67%)d1.83(64.23%)	0.000027668	2.727208434 Hartree
188	RY*(10)C5 s(41.35%)p0.03(1.06%)d1.39(57.59%)	0.000019555	3.032817930 Hartree
189	RY*(1)C6 s(1.90%)p49.38(93.80%)d2.26(4.30%)	0.006415127	0.791993740 Hartree
190	RY*(2)C6 s(0.20%)p99.99(90.67%)d46.68(9.13%)	0.004270299	0.908310837 Hartree
191	RY*(3)C6 s(0.81%)p97.31(78.54%)d25.58(20.65%)	0.003103155	1.310311351 Hartree
192	RY*(4)C6 s(1.54%)p5.52(8.50%)d58.39(89.96%)	0.001489519	2.076099162 Hartree
193	RY*(5)C6 s(57.62%)p0.04(2.58%)d0.69(39.80%)	0.000845772	1.883098470 Hartree
194	RY*(6)C6 s(4.65%)p1.94(9.04%)d18.56(86.31%)	0.000490193	2.070888250 Hartree
195	RY*(7)C6 s(23.61%)p0.22(5.22%)d3.01(71.17%)	0.000330591	1.832114191 Hartree
196	RY*(8)C6 s(11.45%)p0.18(2.02%)d7.56(86.53%)	0.000228982	2.193214388 Hartree
197	RY*(9)C6 s(1.93%)p4.89(9.45%)d45.87(88.61%)	0.000080482	2.045066193 Hartree
198	RY*(10)C6 s(96.42%)p0.00(0.45%)d0.03(3.13%)	0.000044231	4.340675792 Hartree
199	RY*(1)O7 s(0.05%)p99.99(98.51%)d26.39(1.44%)	0.003374915	1.208121305 Hartree
200	RY*(2)O7 s(22.25%)p3.15(70.14%)d0.34(7.61%)	0.002743447	1.169628521 Hartree
201	RY*(3)O7 s(71.37%)p0.39(27.92%)d0.01(0.71%)	0.000574278	1.849779339 Hartree
202	RY*(4)O7 s(5.86%)p13.57(79.51%)d2.50(14.63%)	0.000530273	1.857370287 Hartree
203	RY*(5)O7 s(0.04%)p6.59(0.27%)d99.99(99.69%)	0.000145678	2.067440751 Hartree
204	RY*(6)O7 s(3.97%)p2.99(11.87%)d21.18(84.16%)	0.000051121	2.302600792 Hartree
205	RY*(7)O7 s(4.65%)p0.47(2.20%)d20.05(93.15%)	0.000031064	2.236750858 Hartree
206	RY*(8)O7 s(1.02%)p2.84(2.90%)d94.12(96.08%)	0.000012243	2.056208983 Hartree
207	RY*(9)O7 s(90.44%)p0.02(1.89%)d0.08(7.67%)	0.000015263	3.789998666 Hartree
208	RY*(10)O7 s(0.38%)p13.61(5.15%)d99.99(94.47%)	0.000014508	2.060295818 Hartree
209	RY*(1)C8 s(0.33%)p99.99(95.00%)d14.07(4.67%)	0.004660624	1.019381140 Hartree
210	RY*(2)C8 s(13.15%)p6.07(79.83%)d0.53(7.02%)	0.004029280	1.147986075 Hartree
211	RY*(3)C8 s(0.56%)p99.99(82.57%)d30.18(16.87%)	0.002862716	1.031621424 Hartree
212	RY*(4)C8 s(51.87%)p0.24(12.34%)d0.69(35.78%)	0.001241521	1.591816582 Hartree
213	RY*(5)C8 s(0.12%)p99.99(14.27%)d99.99(85.61%)	0.001082979	2.023915179 Hartree
214	RY*(6)C8 s(24.01%)p0.07(1.60%)d3.10(74.39%)	0.000437247	1.922626139 Hartree
215	RY*(7)C8 s(2.67%)p2.41(6.46%)d33.99(90.87%)	0.000324511	2.171056646 Hartree
216	RY*(8)C8 s(15.50%)p0.37(5.80%)d5.08(78.70%)	0.000223950	2.319344869 Hartree
217	RY*(9)C8 s(1.65%)p1.05(1.74%)d58.52(96.61%)	0.000168288	2.125857555 Hartree
218	RY*(10)C8 s(90.05%)p0.01(0.91%)d0.10(9.04%)	0.000011260	4.141182278 Hartree
219	RY*(1)C9 s(1.25%)p74.25(92.88%)d4.69(5.87%)	0.003860774	1.041393462 Hartree
220	RY*(2)C9 s(0.13%)p99.99(95.48%)d34.30(4.40%)	0.002126032	0.754191087 Hartree
221	RY*(3)C9 s(1.42%)p56.38(80.11%)d13.00(18.47%)	0.001067839	0.951650996 Hartree
222	RY*(4)C9 s(82.23%)p0.08(6.28%)d0.14(11.50%)	0.000523748	1.535570227 Hartree
223	RY*(5)C9 s(0.41%)p3.05(1.27%)d99.99(98.32%)	0.000219056	1.910836270 Hartree
224	RY*(6)C9 s(0.23%)p27.98(6.35%)d99.99(93.42%)	0.000126518	2.118675500 Hartree
225	RY*(7)C9 s(28.77%)p0.31(8.95%)d2.16(62.27%)	0.000087674	2.537353190 Hartree
226	RY*(8)C9 s(11.34%)p0.15(1.69%)d7.67(86.97%)	0.000017345	2.064794058 Hartree
227	RY*(9)C9 s(3.10%)p1.76(5.46%)d29.48(91.44%)	0.000017747	2.136292509 Hartree
228	RY*(10)C9 s(71.12%)p0.03(1.81%)d0.38(27.07%)	0.000005312	3.534130814 Hartree
229	RY*(1)C10 s(2.40%)p36.50(87.43%)d4.25(10.17%)	0.001885256	0.900887903 Hartree
230	RY*(2)C10 s(0.11%)p99.99(82.42%)d99.99(17.47%)	0.001375355	0.960202669 Hartree
231	RY*(3)C10 s(1.60%)p59.79(95.89%)d1.56(2.51%)	0.000280152	0.640481667 Hartree
232	RY*(4)C10 s(81.60%)p0.00(0.21%)d0.22(18.19%)	0.000164174	1.658145697 Hartree
233	RY*(5)C10 s(13.05%)p0.91(11.83%)d5.75(75.12%)	0.000025297	1.898704079 Hartree
234	RY*(6)C10 s(0.68%)p26.68(18.24%)d99.99(81.08%)	0.000033464	1.828744864 Hartree
235	RY*(7)C10 s(97.59%)p0.02(2.02%)d0.00(0.39%)	0.000004430	3.902853592 Hartree
236	RY*(8)C10 s(0.69%)p0.56(0.39%)d99.99(98.93%)	0.000003834	1.915783957 Hartree
237	RY*(9)C10 s(1.41%)p0.58(0.82%)d69.54(97.78%)	0.000003501	1.894877146 Hartree
238	RY*(10)C10 s(0.90%)p1.17(1.05%)d99.99(98.05%)	0.000007387	2.217557530 Hartree
239	RY*(1)H11 s(100.00%)	0.000890021	0.669431005 Hartree
240	RY*(1)H12 s(100.00%)	0.000991819	0.739320632 Hartree
241	RY*(1)H13 s(100.00%)	0.001592534	0.747348095 Hartree
242	RY*(1)H14 s(100.00%)	0.001926571	0.789816818 Hartree
243	RY*(1)H15 s(100.00%)	0.001612402	0.712363491 Hartree
244	RY*(1)C16 s(0.31%)p99.99(93.26%)d20.74(6.43%)	0.003926154	0.993726496 Hartree
245	RY*(2)C16 s(0.21%)p99.99(96.09%)d17.52(3.70%)	0.002462411	0.785840844 Hartree
246	RY*(3)C16 s(5.79%)p12.67(73.31%)d3.61(20.91%)	0.001005635	0.999843145 Hartree
247	RY*(4)C16 s(74.19%)p0.17(12.25%)d0.18(13.56%)	0.000571144	1.474214515 Hartree
248	RY*(5)C16 s(0.37%)p0.57(0.21%)d99.99(99.42%)	0.000203302	1.980796430 Hartree
249	RY*(6)C16 s(10.35%)p0.11(1.15%)d8.55(88.50%)	0.000143128	2.238556653 Hartree
250	RY*(7)C16 s(22.96%)p0.53(12.20%)d2.82(64.85%)	0.000105521	2.388073954 Hartree
251	RY*(8)C16 s(82.79%)p0.02(1.70%)d0.19(15.51%)	0.000008497	3.714843534 Hartree
252	RY*(9)C16 s(0.01%)p1.00(7.06%)d13.16(92.93%)	0.000009822	1.984864172 Hartree
253	RY*(10)C16 s(3.02%)p1.02(3.07%)d31.09(93.91%)	0.000008966	1.950960953 Hartree
254	RY*(1)C17 s(2.98%)p29.10(86.72%)d3.46(10.30%)	0.001758268	0.943322741 Hartree
255	RY*(2)C17 s(0.05%)p99.99(79.57%)d99.99(20.39%)	0.001288558	0.997797830 Hartree
256	RY*(3)C17 s(13.86%)p5.97(82.82%)d0.24(3.31%)	0.000276711	0.711103626 Hartree
257	RY*(4)C17 s(58.31%)p0.22(12.96%)d0.49(28.73%)	0.000174468	1.684967721 Hartree
258	RY*(5)C17 s(20.30%)p0.44(9.02%)d3.48(70.68%)	0.000019121	1.882555350 Hartree
259	RY*(6)C17 s(0.06%)p52.25(3.35%)d99.99(96.58%)	0.000004285	1.844875902 Hartree
260	RY*(7)C17 s(0.05%)p99.99(14.38%)d99.99(85.58%)	0.000004499	1.864199924 Hartree
261	RY*(8)C17 s(2.43%)p0.81(1.96%)d39.41(95.61%)	0.000005744	2.096388540 Hartree
262	RY*(9)C17 s(96.34%)p0.03(2.65%)d0.01(1.01%)	0.000001388	3.887192357 Hartree
263	RY*(10)C17 s(5.65%)p1.21(6.85%)d15.50(87.50%)	0.000009444	1.848733891 Hartree
264	RY*(1)H18 s(100.00%)	0.001118892	0.684863131 Hartree
265	RY*(1)H19 s(100.00%)	0.000929806	0.728267697 Hartree
266	RY*(1)H20 s(100.00%)	0.000856333	0.661081373 Hartree
267	RY*(1)H21 s(100.00%)	0.002058968	0.689602107 Hartree
268	RY*(1)H22 s(100.00%)	0.001704070	0.737722101 Hartree
269	RY*(1)H23 s(100.00%)	0.002396130	0.778500722 Hartree
270	RY*(1)H24 s(100.00%)	0.001911207	0.652500062 Hartree
271	RY*(1)H25 s(100.00%)	0.002359910	0.682430426 Hartree
272	RY*(1)C26 s(4.63%)p20.54(95.01%)d0.08(0.37%)	0.021307639	0.832999275 Hartree
273	RY*(2)C26 s(7.71%)p7.55(58.17%)d4.43(34.12%)	0.007228569	1.420696190 Hartree
274	RY*(3)C26 s(6.58%)p3.70(24.32%)d10.51(69.10%)	0.003542087	2.144275155 Hartree
275	RY*(4)C26 s(0.04%)p52.87(1.91%)d99.99(98.05%)	0.003400751	2.119668776 Hartree
276	RY*(5)C26 s(23.28%)p0.74(17.34%)d2.55(59.38%)	0.001282511	2.063332391 Hartree
277	RY*(6)C26 s(1.07%)p25.70(27.56%)d66.56(71.37%)	0.001120418	1.590370025 Hartree
278	RY*(7)C26 s(57.79%)p0.12(7.02%)d0.61(35.19%)	0.000668008	2.336539193 Hartree
279	RY*(8)C26 s(91.13%)p0.00(0.13%)d0.10(8.75%)	0.000281832	2.763047561 Hartree
280	RY*(9)C26 s(0.11%)p99.99(69.20%)d99.99(30.68%)	0.000274895	1.034442121 Hartree
281	RY*(10)C26 s(7.71%)p0.00(0.03%)d11.97(92.27%)	0.000017623	2.322248962 Hartree
282	RY*(1)O27 s(4.37%)p21.80(95.28%)d0.08(0.35%)	0.001415420	1.308775812 Hartree
283	RY*(2)O27 s(0.01%)p1.00(98.17%)d0.02(1.82%)	0.000612335	1.034361887 Hartree
284	RY*(3)O27 s(0.41%)p99.99(79.35%)d48.97(20.24%)	0.000161246	1.433496075 Hartree
285	RY*(4)O27 s(86.72%)p0.01(1.00%)d0.14(12.28%)	0.000107493	2.327449005 Hartree
286	RY*(5)O27 s(86.16%)p0.06(4.97%)d0.10(8.87%)	0.000053322	3.001643488 Hartree
287	RY*(6)O27 s(14.00%)p0.09(1.27%)d6.05(84.73%)	0.000044905	2.061733618 Hartree
288	RY*(7)O27 s(0.01%)p1.00(0.05%)d99.99(99.94%)	0.000029811	1.838751642 Hartree
289	RY*(8)O27 s(5.08%)p2.34(11.88%)d16.35(83.04%)	0.000007341	2.700514348 Hartree
290	RY*(9)O27 s(1.70%)p4.05(6.90%)d53.69(91.40%)	0.000005542	2.161654490 Hartree
291	RY*(10)O27 s(1.58%)p1.26(1.99%)d61.09(96.44%)	0.000002118	2.051082010 Hartree
292	RY*(1)O28 s(37.20%)p1.47(54.67%)d0.22(8.12%)	0.002610555	1.226068740 Hartree
293	RY*(2)O28 s(0.00%)p1.00(94.87%)d0.05(5.13%)	0.001851019	1.084805590 Hartree
294	RY*(3)O28 s(12.65%)p5.93(75.09%)d0.97(12.25%)	0.000797973	1.932100910 Hartree
295	RY*(4)O28 s(54.35%)p0.59(32.28%)d0.25(13.37%)	0.000355535	2.030177493 Hartree
296	RY*(5)O28 s(0.00%)p1.00(0.81%)d99.99(99.19%)	0.000104747	1.949111580 Hartree
297	RY*(6)O28 s(0.47%)p29.41(13.96%)d99.99(85.56%)	0.000062217	2.203634803 Hartree
298	RY*(7)O28 s(24.20%)p0.34(8.22%)d2.79(67.58%)	0.000056328	2.477933144 Hartree
299	RY*(8)O28 s(66.16%)p0.20(13.38%)d0.31(20.46%)	0.000032075	3.350341322 Hartree
300	RY*(9)O28 s(2.11%)p1.93(4.06%)d44.50(93.83%)	0.000013807	2.046701193 Hartree
301	RY*(10)O28 s(2.89%)p1.05(3.05%)d32.49(94.06%)	0.000014600	2.114161331 Hartree
302	RY*(1)C29 s(12.38%)p6.74(83.40%)d0.34(4.22%)	0.004062434	0.893965626 Hartree
303	RY*(2)C29 s(22.25%)p3.05(67.91%)d0.44(9.83%)	0.001883824	0.863158081 Hartree
304	RY*(3)C29 s(0.31%)p99.99(69.25%)d97.79(30.44%)	0.001772808	1.268511485 Hartree
305	RY*(4)C29 s(14.40%)p2.32(33.44%)d3.62(52.16%)	0.000911000	1.486747027 Hartree
306	RY*(5)C29 s(0.03%)p99.99(10.36%)d99.99(89.61%)	0.000819707	1.745988803 Hartree
307	RY*(6)C29 s(7.51%)p1.33(9.99%)d10.99(82.50%)	0.000411022	2.071347017 Hartree
308	RY*(7)C29 s(44.52%)p0.05(2.14%)d1.20(53.34%)	0.000097712	1.887327359 Hartree
309	RY*(8)C29 s(0.00%)p1.00(20.53%)d3.87(79.47%)	0.000042060	1.709660580 Hartree
310	RY*(9)C29 s(94.13%)p0.03(2.45%)d0.04(3.42%)	0.000012692	4.045380602 Hartree
311	RY*(10)C29 s(4.31%)p0.27(1.16%)d21.95(94.53%)	0.000009634	2.053559854 Hartree
312	RY*(1)C30 s(1.61%)p58.71(94.79%)d2.23(3.60%)	0.002021536	0.734315587 Hartree
313	RY*(2)C30 s(0.00%)p1.00(81.77%)d0.22(18.23%)	0.001353047	0.931445880 Hartree
314	RY*(3)C30 s(10.71%)p8.10(86.70%)d0.24(2.59%)	0.000390668	0.675729305 Hartree
315	RY*(4)C30 s(81.16%)p0.07(5.28%)d0.17(13.56%)	0.000167874	1.585485688 Hartree
316	RY*(5)C30 s(2.13%)p2.04(4.36%)d43.80(93.50%)	0.000072719	2.057441114 Hartree
317	RY*(6)C30 s(7.12%)p0.55(3.92%)d12.49(88.96%)	0.000004179	1.869561103 Hartree
318	RY*(7)C30 s(1.89%)p0.75(1.42%)d51.24(96.70%)	0.000010491	1.953664745 Hartree
319	RY*(8)C30 s(1.40%)p4.18(5.84%)d66.41(92.77%)	0.000005834	1.966656159 Hartree
320	RY*(9)C30 s(93.60%)p0.05(4.49%)d0.02(1.91%)	0.000002945	3.860477650 Hartree
321	RY*(10)C30 s(0.35%)p33.15(11.76%)d99.99(87.88%)	0.000002836	1.768208949 Hartree
322	RY*(1)H31 s(100.00%)	0.001314138	0.648821225 Hartree
323	RY*(1)H32 s(100.00%)	0.001295932	0.648550078 Hartree
324	RY*(1)H33 s(100.00%)	0.000720750	0.647976871 Hartree
325	RY*(1)H34 s(100.00%)	0.002060752	0.639076443 Hartree
326	RY*(1)H35 s(100.00%)	0.002074927	0.640651072 Hartree
327	RY*(1)H36 s(100.00%)	0.002003949	0.679769789 Hartree
328	RY*(1)H37 s(100.00%)	0.001626278	0.681854491 Hartree
329	RY*(1)H38 s(100.00%)	0.002464601	0.660813973 Hartree
330	RY*(1)N39 s(3.37%)p27.36(92.14%)d1.33(4.49%)	0.002735785	0.900991480 Hartree
331	RY*(2)N39 s(0.92%)p92.27(84.71%)d15.66(14.37%)	0.001246568	1.261280340 Hartree
332	RY*(3)N39 s(48.88%)p1.01(49.38%)d0.04(1.74%)	0.000305058	1.338228182 Hartree
333	RY*(4)N39 s(40.61%)p1.19(48.22%)d0.28(11.17%)	0.000129253	1.270218300 Hartree
334	RY*(5)N39 s(9.15%)p0.94(8.64%)d8.99(82.22%)	0.000040215	2.059428734 Hartree
335	RY*(6)N39 s(1.65%)p1.33(2.20%)d58.21(96.15%)	0.000027335	2.067859947 Hartree
336	RY*(7)N39 s(1.33%)p3.60(4.77%)d70.79(93.90%)	0.000018661	1.954882790 Hartree
337	RY*(8)N39 s(0.12%)p5.35(0.66%)d99.99(99.21%)	0.000007223	2.049201326 Hartree
338	RY*(9)N39 s(4.93%)p1.65(8.14%)d17.62(86.93%)	0.000006736	2.114264244 Hartree
339	RY*(10)N39 s(89.14%)p0.02(1.52%)d0.10(9.34%)	0.000002573	3.576508461 Hartree
340	RY*(1)H40 s(100.00%)	0.002551960	0.727008553 Hartree
341	RY*(1)H41 s(100.00%)	0.001538895	0.645803553 Hartree
342	RY*(1)H42 s(100.00%)	0.003237916	0.804667007 Hartree
343	RY*(1)N43 s(0.54%)p99.99(96.85%)d4.83(2.61%)	0.004604653	0.883542364 Hartree
344	RY*(2)N43 s(33.05%)p1.85(61.27%)d0.17(5.69%)	0.002508030	1.359474530 Hartree
345	RY*(3)N43 s(8.90%)p8.98(79.86%)d1.26(11.25%)	0.001369327	1.353733020 Hartree
346	RY*(4)N43 s(48.62%)p0.68(33.16%)d0.37(18.22%)	0.000850757	1.790942213 Hartree
347	RY*(5)N43 s(0.39%)p1.69(0.66%)d99.99(98.95%)	0.000209387	1.940240867 Hartree
348	RY*(6)N43 s(3.54%)p1.13(4.02%)d26.08(92.44%)	0.000132391	2.303804024 Hartree
349	RY*(7)N43 s(3.76%)p3.13(11.76%)d22.47(84.48%)	0.000065100	2.134758902 Hartree
350	RY*(8)N43 s(13.40%)p0.71(9.50%)d5.76(77.10%)	0.000061408	2.381333783 Hartree
351	RY*(9)N43 s(75.18%)p0.02(1.16%)d0.31(23.66%)	0.000029212	3.376664410 Hartree
352	RY*(10)N43 s(12.75%)p0.15(1.90%)d6.69(85.34%)	0.000012367	2.112028246 Hartree
353	RY*(1)H44 s(100.00%)	0.002027327	0.631041910 Hartree
354	RY*(1)C45 s(10.71%)p8.30(88.93%)d0.03(0.36%)	0.017717252	0.811144948 Hartree
355	RY*(2)C45 s(4.19%)p16.21(67.87%)d6.68(27.95%)	0.008332663	1.301565357 Hartree
356	RY*(3)C45 s(0.44%)p61.68(26.91%)d99.99(72.65%)	0.004526714	1.749040465 Hartree
357	RY*(4)C45 s(3.04%)p9.94(30.21%)d21.96(66.75%)	0.002160782	2.055805529 Hartree
358	RY*(5)C45 s(1.40%)p41.99(58.72%)d28.53(39.89%)	0.001678345	1.239040646 Hartree
359	RY*(6)C45 s(53.76%)p0.11(6.04%)d0.75(40.20%)	0.001075641	1.613223521 Hartree
360	RY*(7)C45 s(21.30%)p0.32(6.86%)d3.37(71.84%)	0.000379934	1.902761686 Hartree
361	RY*(8)C45 s(68.52%)p0.06(4.41%)d0.39(27.06%)	0.000271207	3.429857093 Hartree
362	RY*(9)C45 s(34.35%)p0.30(10.39%)d1.61(55.26%)	0.000150445	2.274371767 Hartree
363	RY*(10)C45 s(2.34%)p0.10(0.23%)d41.59(97.43%)	0.000020378	2.313230011 Hartree
364	RY*(1)O46 s(1.08%)p91.48(98.37%)d0.51(0.55%)	0.001580301	1.259917981 Hartree
365	RY*(2)O46 s(0.12%)p99.99(95.84%)d35.06(4.04%)	0.000645547	1.098620667 Hartree
366	RY*(3)O46 s(22.13%)p2.95(65.36%)d0.57(12.51%)	0.000214779	1.644819074 Hartree
367	RY*(4)O46 s(76.25%)p0.21(16.35%)d0.10(7.40%)	0.000075495	2.174245735 Hartree
368	RY*(5)O46 s(54.94%)p0.02(0.97%)d0.80(44.08%)	0.000042900	2.653084235 Hartree
369	RY*(6)O46 s(1.50%)p0.42(0.63%)d65.42(97.88%)	0.000007589	1.903867554 Hartree
370	RY*(7)O46 s(3.19%)p0.14(0.45%)d30.17(96.36%)	0.000015677	2.265321193 Hartree
371	RY*(8)O46 s(0.51%)p6.41(3.28%)d99.99(96.21%)	0.000002862	2.040665970 Hartree
372	RY*(9)O46 s(0.89%)p1.00(0.89%)d99.99(98.22%)	0.000009973	1.887318191 Hartree
373	RY*(10)O46 s(39.42%)p0.47(18.64%)d1.06(41.95%)	0.000009367	3.061348762 Hartree
374	RY*(1)C47 s(2.12%)p45.25(95.90%)d0.94(1.98%)	0.001939123	0.701733473 Hartree
375	RY*(2)C47 s(26.45%)p2.37(62.73%)d0.41(10.82%)	0.000848125	0.938664680 Hartree
376	RY*(3)C47 s(0.45%)p99.99(73.60%)d57.22(25.95%)	0.000464122	0.990076066 Hartree
377	RY*(4)C47 s(12.42%)p2.30(28.53%)d4.76(59.05%)	0.000149450	1.637835484 Hartree
378	RY*(5)C47 s(0.05%)p99.99(19.62%)d99.99(80.33%)	0.000123129	1.733752163 Hartree
379	RY*(6)C47 s(58.88%)p0.09(5.56%)d0.60(35.56%)	0.000026983	2.605408240 Hartree
380	RY*(7)C47 s(8.95%)p0.60(5.39%)d9.57(85.66%)	0.000017727	2.009403084 Hartree
381	RY*(8)C47 s(6.55%)p0.59(3.87%)d13.67(89.58%)	0.000010639	1.954911638 Hartree
382	RY*(9)C47 s(0.22%)p1.30(0.28%)d99.99(99.50%)	0.000002643	2.029667122 Hartree
383	RY*(10)C47 s(83.92%)p0.06(4.81%)d0.13(11.27%)	0.000006027	3.042305464 Hartree
384	RY*(1)H48 s(100.00%)	0.001166623	0.651536119 Hartree
385	RY*(1)H49 s(100.00%)	0.000823854	0.654113399 Hartree
386	RY*(1)H50 s(100.00%)	0.001027040	0.658069256 Hartree

Natural Bond Orbitals

Display Range		- / 386
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	1, 2	1.968581644	-0.594404015 Hartree
2	BD(1)C1-C6	3, 4	1.973635774	-0.607801711 Hartree
3	BD(1)C1-H42	5, 6	1.966943841	-0.500841516 Hartree
4	BD(1)C1-N43	7, 8	1.984594471	-0.739072316 Hartree
5	BD(1)C2-C3	9, 10	1.977873200	-0.593851391 Hartree
6	BD(1)C2-H38	11, 12	1.972129561	-0.492246250 Hartree
7	BD(1)C2-N39	13, 14	1.990509963	-0.708641483 Hartree
8	BD(1)C3-C4	15, 16	1.975681352	-0.623283340 Hartree
9	BD(1)C3-H36	17, 18	1.969926439	-0.493619805 Hartree
10	BD(1)C3-H37	19, 20	1.974865387	-0.496392170 Hartree
11	BD(1)C4-C5	21, 22	1.977837841	-0.742436165 Hartree
12	BD(2)C4-C5	23, 24	1.882113369	-0.274568514 Hartree
13	BD(1)C4-C26	25, 26	1.972887429	-0.663353455 Hartree
14	BD(1)C5-C6	27, 28	1.978589919	-0.632376530 Hartree
15	BD(1)C5-H25	29, 30	1.975503324	-0.516786310 Hartree
16	BD(1)C6-O7	31, 32	1.986949940	-0.806727900 Hartree
17	BD(1)C6-H24	33, 34	1.958856456	-0.504665131 Hartree
18	BD(1)O7-C8	35, 36	1.987526963	-0.771685219 Hartree
19	BD(1)C8-C9	37, 38	1.982939079	-0.577538436 Hartree
20	BD(1)C8-C16	39, 40	1.982155054	-0.585097218 Hartree
21	BD(1)C8-H23	41, 42	1.980781408	-0.497488964 Hartree
22	BD(1)C9-C10	43, 44	1.988738766	-0.572840420 Hartree
23	BD(1)C9-H14	45, 46	1.978549694	-0.469255734 Hartree
24	BD(1)C9-H15	47, 48	1.983418605	-0.474263603 Hartree
25	BD(1)C10-H11	49, 50	1.989292932	-0.476095431 Hartree
26	BD(1)C10-H12	51, 52	1.991308949	-0.480579700 Hartree
27	BD(1)C10-H13	53, 54	1.990028808	-0.474765382 Hartree
28	BD(1)C16-C17	55, 56	1.987591457	-0.580744260 Hartree
29	BD(1)C16-H21	57, 58	1.979400580	-0.473755796 Hartree
30	BD(1)C16-H22	59, 60	1.979554169	-0.474912921 Hartree
31	BD(1)C17-H18	61, 62	1.990941838	-0.484964514 Hartree
32	BD(1)C17-H19	63, 64	1.990855688	-0.486417544 Hartree
33	BD(1)C17-H20	65, 66	1.988920984	-0.483754131 Hartree
34	BD(1)C26-O27	67, 68	1.996449357	-1.073847148 Hartree
35	BD(2)C26-O27	69, 70	1.985605317	-0.372952752 Hartree
36	BD(1)C26-O28	71, 72	1.992304959	-0.911568650 Hartree
37	BD(1)O28-C29	73, 74	1.989117778	-0.804927980 Hartree
38	BD(1)C29-C30	75, 76	1.992186871	-0.621734592 Hartree
39	BD(1)C29-H34	77, 78	1.987014194	-0.518579171 Hartree
40	BD(1)C29-H35	79, 80	1.987063321	-0.518701447 Hartree
41	BD(1)C30-H31	81, 82	1.989660583	-0.504062803 Hartree
42	BD(1)C30-H32	83, 84	1.989617557	-0.503866239 Hartree
43	BD(1)C30-H33	85, 86	1.983297428	-0.505375887 Hartree
44	BD(1)N39-H40	87, 88	1.989239472	-0.598998259 Hartree
45	BD(1)N39-H41	89, 90	1.988789470	-0.601060074 Hartree
46	BD(1)N43-H44	91, 92	1.984107376	-0.651861670 Hartree
47	BD(1)N43-C45	93, 94	1.990690557	-0.815183438 Hartree
48	BD(1)C45-O46	95, 96	1.994512190	-1.030380371 Hartree
49	BD(2)C45-O46	97, 98	1.990718505	-0.351689832 Hartree
50	BD(1)C45-C47	99, 100	1.985897289	-0.628243174 Hartree
51	BD(1)C47-H48	101, 102	1.982723557	-0.502266290 Hartree
52	BD(1)C47-H49	103, 104	1.973523556	-0.503223958 Hartree
53	BD(1)C47-H50	105, 106	1.988278844	-0.512993637 Hartree
54	CR(1)C1	107	1.999101577	-10.087632423 Hartree
55	CR(1)C2	108	1.999179853	-10.087994404 Hartree
56	CR(1)C3	109	1.999226539	-10.053089162 Hartree
57	CR(1)C4	110	1.998820036	-10.060467880 Hartree
58	CR(1)C5	111	1.998972093	-10.051410823 Hartree
59	CR(1)C6	112	1.999029216	-10.122100258 Hartree
60	CR(1)O7	113	1.999783072	-18.929541497 Hartree
61	CR(1)C8	114	1.999104739	-10.101528314 Hartree
62	CR(1)C9	115	1.999302491	-10.033550192 Hartree
63	CR(1)C10	116	1.999456389	-10.034485029 Hartree
64	CR(1)C16	117	1.999294836	-10.037893258 Hartree
65	CR(1)C17	118	1.999452849	-10.042362646 Hartree
66	CR(1)C26	119	1.999328427	-10.194601190 Hartree
67	CR(1)O27	120	1.999789890	-18.867757755 Hartree
68	CR(1)O28	121	1.999738907	-18.982964639 Hartree
69	CR(1)C29	122	1.999275072	-10.128667520 Hartree
70	CR(1)C30	123	1.999448047	-10.060943403 Hartree
71	CR(1)N39	124	1.999632407	-14.155456684 Hartree
72	CR(1)N43	125	1.999339025	-14.187975662 Hartree
73	CR(1)C45	126	1.999399940	-10.159971308 Hartree
74	CR(1)O46	127	1.999783668	-18.843922804 Hartree
75	CR(1)C47	128	1.999349208	-10.060340661 Hartree
76	LP(1)O7	129	1.963733376	-0.533743219 Hartree
77	LP(2)O7	130	1.921394764	-0.276320994 Hartree
78	LP(1)O27	131	1.976649384	-0.680400380 Hartree
79	LP(2)O27	132	1.843714586	-0.251695776 Hartree
80	LP(1)O28	133	1.963719534	-0.565933354 Hartree
81	LP(2)O28	134	1.789808921	-0.320005145 Hartree
82	LP(1)N39	135	1.954350970	-0.293194518 Hartree
83	LP(1)N43	136	1.708559212	-0.248861088 Hartree
84	LP(1)O46	137	1.974317011	-0.659837906 Hartree
85	LP(2)O46	138	1.864977311	-0.230914204 Hartree
86	RY*(1)C1	139	0.007199861	1.039197951 Hartree
87	RY*(2)C1	140	0.003929804	1.099142798 Hartree
88	RY*(3)C1	141	0.003013030	0.899815832 Hartree
89	RY*(4)C1	142	0.001022317	2.051995101 Hartree
90	RY*(5)C1	143	0.000809886	1.588987616 Hartree
91	RY*(6)C1	144	0.000339563	2.183558330 Hartree
92	RY*(7)C1	145	0.000244104	2.288100490 Hartree
93	RY*(8)C1	146	0.000190667	2.052953614 Hartree
94	RY*(9)C1	147	0.000115450	2.250184850 Hartree
95	RY*(10)C1	148	0.000024288	4.114625915 Hartree
96	RY*(1)C2	149	0.004951254	0.873885302 Hartree
97	RY*(2)C2	150	0.003879300	1.232964668 Hartree
98	RY*(3)C2	151	0.001758715	0.964454738 Hartree
99	RY*(4)C2	152	0.001060975	2.032950692 Hartree
100	RY*(5)C2	153	0.000560016	1.614459732 Hartree
101	RY*(6)C2	154	0.000393211	1.955641469 Hartree
102	RY*(7)C2	155	0.000319821	2.162851511 Hartree
103	RY*(8)C2	156	0.000138165	2.014305183 Hartree
104	RY*(9)C2	157	0.000081515	2.727808272 Hartree
105	RY*(10)C2	158	0.000021672	3.586882202 Hartree
106	RY*(1)C3	159	0.003604594	0.985499641 Hartree
107	RY*(2)C3	160	0.002240156	0.735891927 Hartree
108	RY*(3)C3	161	0.001829180	0.944918664 Hartree
109	RY*(4)C3	162	0.000639074	1.664094577 Hartree
110	RY*(5)C3	163	0.000307371	1.900227067 Hartree
111	RY*(6)C3	164	0.000134226	2.266053253 Hartree
112	RY*(7)C3	165	0.000105816	2.258666925 Hartree
113	RY*(8)C3	166	0.000021545	2.001295746 Hartree
114	RY*(9)C3	167	0.000016913	2.047419980 Hartree
115	RY*(10)C3	168	0.000009583	3.971831406 Hartree
116	RY*(1)C4	169	0.005111984	1.106750328 Hartree
117	RY*(2)C4	170	0.004007135	1.354859730 Hartree
118	RY*(3)C4	171	0.002478854	0.867385605 Hartree
119	RY*(4)C4	172	0.001024637	1.107372101 Hartree
120	RY*(5)C4	173	0.000314787	2.455198725 Hartree
121	RY*(6)C4	174	0.000195930	1.897748661 Hartree
122	RY*(7)C4	175	0.000133519	2.244689402 Hartree
123	RY*(8)C4	176	0.000089844	1.895773234 Hartree
124	RY*(9)C4	177	0.000070034	4.180906582 Hartree
125	RY*(10)C4	178	0.000018644	2.320166925 Hartree
126	RY*(1)C5	179	0.004596832	1.213810116 Hartree
127	RY*(2)C5	180	0.003443568	0.813691227 Hartree
128	RY*(3)C5	181	0.001723400	0.800118812 Hartree
129	RY*(4)C5	182	0.000769958	1.320823716 Hartree
130	RY*(5)C5	183	0.000192569	2.123974899 Hartree
131	RY*(6)C5	184	0.000132808	1.993914544 Hartree
132	RY*(7)C5	185	0.000079093	2.629558411 Hartree
133	RY*(8)C5	186	0.000024185	2.121345060 Hartree
134	RY*(9)C5	187	0.000027668	2.727208434 Hartree
135	RY*(10)C5	188	0.000019555	3.032817930 Hartree
136	RY*(1)C6	189	0.006415127	0.791993740 Hartree
137	RY*(2)C6	190	0.004270299	0.908310837 Hartree
138	RY*(3)C6	191	0.003103155	1.310311351 Hartree
139	RY*(4)C6	192	0.001489519	2.076099162 Hartree
140	RY*(5)C6	193	0.000845772	1.883098470 Hartree
141	RY*(6)C6	194	0.000490193	2.070888250 Hartree
142	RY*(7)C6	195	0.000330591	1.832114191 Hartree
143	RY*(8)C6	196	0.000228982	2.193214388 Hartree
144	RY*(9)C6	197	0.000080482	2.045066193 Hartree
145	RY*(10)C6	198	0.000044231	4.340675792 Hartree
146	RY*(1)O7	199	0.003374915	1.208121305 Hartree
147	RY*(2)O7	200	0.002743447	1.169628521 Hartree
148	RY*(3)O7	201	0.000574278	1.849779339 Hartree
149	RY*(4)O7	202	0.000530273	1.857370287 Hartree
150	RY*(5)O7	203	0.000145678	2.067440751 Hartree
151	RY*(6)O7	204	0.000051121	2.302600792 Hartree
152	RY*(7)O7	205	0.000031064	2.236750858 Hartree
153	RY*(8)O7	206	0.000012243	2.056208983 Hartree
154	RY*(9)O7	207	0.000015263	3.789998666 Hartree
155	RY*(10)O7	208	0.000014508	2.060295818 Hartree
156	RY*(1)C8	209	0.004660624	1.019381140 Hartree
157	RY*(2)C8	210	0.004029280	1.147986075 Hartree
158	RY*(3)C8	211	0.002862716	1.031621424 Hartree
159	RY*(4)C8	212	0.001241521	1.591816582 Hartree
160	RY*(5)C8	213	0.001082979	2.023915179 Hartree
161	RY*(6)C8	214	0.000437247	1.922626139 Hartree
162	RY*(7)C8	215	0.000324511	2.171056646 Hartree
163	RY*(8)C8	216	0.000223950	2.319344869 Hartree
164	RY*(9)C8	217	0.000168288	2.125857555 Hartree
165	RY*(10)C8	218	0.000011260	4.141182278 Hartree
166	RY*(1)C9	219	0.003860774	1.041393462 Hartree
167	RY*(2)C9	220	0.002126032	0.754191087 Hartree
168	RY*(3)C9	221	0.001067839	0.951650996 Hartree
169	RY*(4)C9	222	0.000523748	1.535570227 Hartree
170	RY*(5)C9	223	0.000219056	1.910836270 Hartree
171	RY*(6)C9	224	0.000126518	2.118675500 Hartree
172	RY*(7)C9	225	0.000087674	2.537353190 Hartree
173	RY*(8)C9	226	0.000017345	2.064794058 Hartree
174	RY*(9)C9	227	0.000017747	2.136292509 Hartree
175	RY*(10)C9	228	0.000005312	3.534130814 Hartree
176	RY*(1)C10	229	0.001885256	0.900887903 Hartree
177	RY*(2)C10	230	0.001375355	0.960202669 Hartree
178	RY*(3)C10	231	0.000280152	0.640481667 Hartree
179	RY*(4)C10	232	0.000164174	1.658145697 Hartree
180	RY*(5)C10	233	0.000025297	1.898704079 Hartree
181	RY*(6)C10	234	0.000033464	1.828744864 Hartree
182	RY*(7)C10	235	0.000004430	3.902853592 Hartree
183	RY*(8)C10	236	0.000003834	1.915783957 Hartree
184	RY*(9)C10	237	0.000003501	1.894877146 Hartree
185	RY*(10)C10	238	0.000007387	2.217557530 Hartree
186	RY*(1)H11	239	0.000890021	0.669431005 Hartree
187	RY*(1)H12	240	0.000991819	0.739320632 Hartree
188	RY*(1)H13	241	0.001592534	0.747348095 Hartree
189	RY*(1)H14	242	0.001926571	0.789816818 Hartree
190	RY*(1)H15	243	0.001612402	0.712363491 Hartree
191	RY*(1)C16	244	0.003926154	0.993726496 Hartree
192	RY*(2)C16	245	0.002462411	0.785840844 Hartree
193	RY*(3)C16	246	0.001005635	0.999843145 Hartree
194	RY*(4)C16	247	0.000571144	1.474214515 Hartree
195	RY*(5)C16	248	0.000203302	1.980796430 Hartree
196	RY*(6)C16	249	0.000143128	2.238556653 Hartree
197	RY*(7)C16	250	0.000105521	2.388073954 Hartree
198	RY*(8)C16	251	0.000008497	3.714843534 Hartree
199	RY*(9)C16	252	0.000009822	1.984864172 Hartree
200	RY*(10)C16	253	0.000008966	1.950960953 Hartree
201	RY*(1)C17	254	0.001758268	0.943322741 Hartree
202	RY*(2)C17	255	0.001288558	0.997797830 Hartree
203	RY*(3)C17	256	0.000276711	0.711103626 Hartree
204	RY*(4)C17	257	0.000174468	1.684967721 Hartree
205	RY*(5)C17	258	0.000019121	1.882555350 Hartree
206	RY*(6)C17	259	0.000004285	1.844875902 Hartree
207	RY*(7)C17	260	0.000004499	1.864199924 Hartree
208	RY*(8)C17	261	0.000005744	2.096388540 Hartree
209	RY*(9)C17	262	0.000001388	3.887192357 Hartree
210	RY*(10)C17	263	0.000009444	1.848733891 Hartree
211	RY*(1)H18	264	0.001118892	0.684863131 Hartree
212	RY*(1)H19	265	0.000929806	0.728267697 Hartree
213	RY*(1)H20	266	0.000856333	0.661081373 Hartree
214	RY*(1)H21	267	0.002058968	0.689602107 Hartree
215	RY*(1)H22	268	0.001704070	0.737722101 Hartree
216	RY*(1)H23	269	0.002396130	0.778500722 Hartree
217	RY*(1)H24	270	0.001911207	0.652500062 Hartree
218	RY*(1)H25	271	0.002359910	0.682430426 Hartree
219	RY*(1)C26	272	0.021307639	0.832999275 Hartree
220	RY*(2)C26	273	0.007228569	1.420696190 Hartree
221	RY*(3)C26	274	0.003542087	2.144275155 Hartree
222	RY*(4)C26	275	0.003400751	2.119668776 Hartree
223	RY*(5)C26	276	0.001282511	2.063332391 Hartree
224	RY*(6)C26	277	0.001120418	1.590370025 Hartree
225	RY*(7)C26	278	0.000668008	2.336539193 Hartree
226	RY*(8)C26	279	0.000281832	2.763047561 Hartree
227	RY*(9)C26	280	0.000274895	1.034442121 Hartree
228	RY*(10)C26	281	0.000017623	2.322248962 Hartree
229	RY*(1)O27	282	0.001415420	1.308775812 Hartree
230	RY*(2)O27	283	0.000612335	1.034361887 Hartree
231	RY*(3)O27	284	0.000161246	1.433496075 Hartree
232	RY*(4)O27	285	0.000107493	2.327449005 Hartree
233	RY*(5)O27	286	0.000053322	3.001643488 Hartree
234	RY*(6)O27	287	0.000044905	2.061733618 Hartree
235	RY*(7)O27	288	0.000029811	1.838751642 Hartree
236	RY*(8)O27	289	0.000007341	2.700514348 Hartree
237	RY*(9)O27	290	0.000005542	2.161654490 Hartree
238	RY*(10)O27	291	0.000002118	2.051082010 Hartree
239	RY*(1)O28	292	0.002610555	1.226068740 Hartree
240	RY*(2)O28	293	0.001851019	1.084805590 Hartree
241	RY*(3)O28	294	0.000797973	1.932100910 Hartree
242	RY*(4)O28	295	0.000355535	2.030177493 Hartree
243	RY*(5)O28	296	0.000104747	1.949111580 Hartree
244	RY*(6)O28	297	0.000062217	2.203634803 Hartree
245	RY*(7)O28	298	0.000056328	2.477933144 Hartree
246	RY*(8)O28	299	0.000032075	3.350341322 Hartree
247	RY*(9)O28	300	0.000013807	2.046701193 Hartree
248	RY*(10)O28	301	0.000014600	2.114161331 Hartree
249	RY*(1)C29	302	0.004062434	0.893965626 Hartree
250	RY*(2)C29	303	0.001883824	0.863158081 Hartree
251	RY*(3)C29	304	0.001772808	1.268511485 Hartree
252	RY*(4)C29	305	0.000911000	1.486747027 Hartree
253	RY*(5)C29	306	0.000819707	1.745988803 Hartree
254	RY*(6)C29	307	0.000411022	2.071347017 Hartree
255	RY*(7)C29	308	0.000097712	1.887327359 Hartree
256	RY*(8)C29	309	0.000042060	1.709660580 Hartree
257	RY*(9)C29	310	0.000012692	4.045380602 Hartree
258	RY*(10)C29	311	0.000009634	2.053559854 Hartree
259	RY*(1)C30	312	0.002021536	0.734315587 Hartree
260	RY*(2)C30	313	0.001353047	0.931445880 Hartree
261	RY*(3)C30	314	0.000390668	0.675729305 Hartree
262	RY*(4)C30	315	0.000167874	1.585485688 Hartree
263	RY*(5)C30	316	0.000072719	2.057441114 Hartree
264	RY*(6)C30	317	0.000004179	1.869561103 Hartree
265	RY*(7)C30	318	0.000010491	1.953664745 Hartree
266	RY*(8)C30	319	0.000005834	1.966656159 Hartree
267	RY*(9)C30	320	0.000002945	3.860477650 Hartree
268	RY*(10)C30	321	0.000002836	1.768208949 Hartree
269	RY*(1)H31	322	0.001314138	0.648821225 Hartree
270	RY*(1)H32	323	0.001295932	0.648550078 Hartree
271	RY*(1)H33	324	0.000720750	0.647976871 Hartree
272	RY*(1)H34	325	0.002060752	0.639076443 Hartree
273	RY*(1)H35	326	0.002074927	0.640651072 Hartree
274	RY*(1)H36	327	0.002003949	0.679769789 Hartree
275	RY*(1)H37	328	0.001626278	0.681854491 Hartree
276	RY*(1)H38	329	0.002464601	0.660813973 Hartree
277	RY*(1)N39	330	0.002735785	0.900991480 Hartree
278	RY*(2)N39	331	0.001246568	1.261280340 Hartree
279	RY*(3)N39	332	0.000305058	1.338228182 Hartree
280	RY*(4)N39	333	0.000129253	1.270218300 Hartree
281	RY*(5)N39	334	0.000040215	2.059428734 Hartree
282	RY*(6)N39	335	0.000027335	2.067859947 Hartree
283	RY*(7)N39	336	0.000018661	1.954882790 Hartree
284	RY*(8)N39	337	0.000007223	2.049201326 Hartree
285	RY*(9)N39	338	0.000006736	2.114264244 Hartree
286	RY*(10)N39	339	0.000002573	3.576508461 Hartree
287	RY*(1)H40	340	0.002551960	0.727008553 Hartree
288	RY*(1)H41	341	0.001538895	0.645803553 Hartree
289	RY*(1)H42	342	0.003237916	0.804667007 Hartree
290	RY*(1)N43	343	0.004604653	0.883542364 Hartree
291	RY*(2)N43	344	0.002508030	1.359474530 Hartree
292	RY*(3)N43	345	0.001369327	1.353733020 Hartree
293	RY*(4)N43	346	0.000850757	1.790942213 Hartree
294	RY*(5)N43	347	0.000209387	1.940240867 Hartree
295	RY*(6)N43	348	0.000132391	2.303804024 Hartree
296	RY*(7)N43	349	0.000065100	2.134758902 Hartree
297	RY*(8)N43	350	0.000061408	2.381333783 Hartree
298	RY*(9)N43	351	0.000029212	3.376664410 Hartree
299	RY*(10)N43	352	0.000012367	2.112028246 Hartree
300	RY*(1)H44	353	0.002027327	0.631041910 Hartree
301	RY*(1)C45	354	0.017717252	0.811144948 Hartree
302	RY*(2)C45	355	0.008332663	1.301565357 Hartree
303	RY*(3)C45	356	0.004526714	1.749040465 Hartree
304	RY*(4)C45	357	0.002160782	2.055805529 Hartree
305	RY*(5)C45	358	0.001678345	1.239040646 Hartree
306	RY*(6)C45	359	0.001075641	1.613223521 Hartree
307	RY*(7)C45	360	0.000379934	1.902761686 Hartree
308	RY*(8)C45	361	0.000271207	3.429857093 Hartree
309	RY*(9)C45	362	0.000150445	2.274371767 Hartree
310	RY*(10)C45	363	0.000020378	2.313230011 Hartree
311	RY*(1)O46	364	0.001580301	1.259917981 Hartree
312	RY*(2)O46	365	0.000645547	1.098620667 Hartree
313	RY*(3)O46	366	0.000214779	1.644819074 Hartree
314	RY*(4)O46	367	0.000075495	2.174245735 Hartree
315	RY*(5)O46	368	0.000042900	2.653084235 Hartree
316	RY*(6)O46	369	0.000007589	1.903867554 Hartree
317	RY*(7)O46	370	0.000015677	2.265321193 Hartree
318	RY*(8)O46	371	0.000002862	2.040665970 Hartree
319	RY*(9)O46	372	0.000009973	1.887318191 Hartree
320	RY*(10)O46	373	0.000009367	3.061348762 Hartree
321	RY*(1)C47	374	0.001939123	0.701733473 Hartree
322	RY*(2)C47	375	0.000848125	0.938664680 Hartree
323	RY*(3)C47	376	0.000464122	0.990076066 Hartree
324	RY*(4)C47	377	0.000149450	1.637835484 Hartree
325	RY*(5)C47	378	0.000123129	1.733752163 Hartree
326	RY*(6)C47	379	0.000026983	2.605408240 Hartree
327	RY*(7)C47	380	0.000017727	2.009403084 Hartree
328	RY*(8)C47	381	0.000010639	1.954911638 Hartree
329	RY*(9)C47	382	0.000002643	2.029667122 Hartree
330	RY*(10)C47	383	0.000006027	3.042305464 Hartree
331	RY*(1)H48	384	0.001166623	0.651536119 Hartree
332	RY*(1)H49	385	0.000823854	0.654113399 Hartree
333	RY*(1)H50	386	0.001027040	0.658069256 Hartree
334	BD*(1)C1-C2		0.041381668	0.360908502 Hartree
335	BD*(1)C1-C6		0.043697664	0.364396148 Hartree
336	BD*(1)C1-H42		0.027178841	0.453872452 Hartree
337	BD*(1)C1-N43		0.028659724	0.370613844 Hartree
338	BD*(1)C2-C3		0.034437339	0.375997184 Hartree
339	BD*(1)C2-H38		0.026504784	0.438664069 Hartree
340	BD*(1)C2-N39		0.014717455	0.369600741 Hartree
341	BD*(1)C3-C4		0.026208745	0.418847804 Hartree
342	BD*(1)C3-H36		0.017442221	0.435792168 Hartree
343	BD*(1)C3-H37		0.013178204	0.448699991 Hartree
344	BD*(1)C4-C5		0.018566186	0.658090788 Hartree
345	BD*(2)C4-C5		0.073022940	0.048820354 Hartree
346	BD*(1)C4-C26		0.069153895	0.426579180 Hartree
347	BD*(1)C5-C6		0.033233393	0.415712864 Hartree
348	BD*(1)C5-H25		0.016750993	0.483951287 Hartree
349	BD*(1)C6-O7		0.031273200	0.317043953 Hartree
350	BD*(1)C6-H24		0.025906150	0.431326243 Hartree
351	BD*(1)O7-C8		0.033440917	0.296433781 Hartree
352	BD*(1)C8-C9		0.029048479	0.386687423 Hartree
353	BD*(1)C8-C16		0.025517839	0.397296906 Hartree
354	BD*(1)C8-H23		0.027110011	0.447787681 Hartree
355	BD*(1)C9-C10		0.006192515	0.402571552 Hartree
356	BD*(1)C9-H14		0.011978304	0.483085813 Hartree
357	BD*(1)C9-H15		0.013812338	0.461089302 Hartree
358	BD*(1)C10-H11		0.005184951	0.470317142 Hartree
359	BD*(1)C10-H12		0.007978648	0.468713729 Hartree
360	BD*(1)C10-H13		0.008945448	0.478494512 Hartree
361	BD*(1)C16-C17		0.008489960	0.399452161 Hartree
362	BD*(1)C16-H21		0.014557172	0.460141635 Hartree
363	BD*(1)C16-H22		0.012113522	0.469528741 Hartree
364	BD*(1)C17-H18		0.008167343	0.456675923 Hartree
365	BD*(1)C17-H19		0.007912984	0.462252534 Hartree
366	BD*(1)C17-H20		0.005202445	0.464909324 Hartree
367	BD*(1)C26-O27		0.018567076	0.605093173 Hartree
368	BD*(2)C26-O27		0.264568044	0.013283243 Hartree
369	BD*(1)C26-O28		0.100940453	0.375583969 Hartree
370	BD*(1)O28-C29		0.031302267	0.257847273 Hartree
371	BD*(1)C29-C30		0.008765811	0.391176110 Hartree
372	BD*(1)C29-H34		0.019961334	0.451260444 Hartree
373	BD*(1)C29-H35		0.019991425	0.451474213 Hartree
374	BD*(1)C30-H31		0.007702700	0.446813365 Hartree
375	BD*(1)C30-H32		0.007683726	0.447766019 Hartree
376	BD*(1)C30-H33		0.004280120	0.442997989 Hartree
377	BD*(1)N39-H40		0.012314193	0.479391761 Hartree
378	BD*(1)N39-H41		0.006463247	0.467830935 Hartree
379	BD*(1)N43-H44		0.018642807	0.449978868 Hartree
380	BD*(1)N43-C45		0.074289985	0.484773325 Hartree
381	BD*(1)C45-O46		0.016128466	0.595657517 Hartree
382	BD*(2)C45-O46		0.290982026	0.032743296 Hartree
383	BD*(1)C45-C47		0.054725396	0.389454137 Hartree
384	BD*(1)C47-H48		0.004425331	0.456454153 Hartree
385	BD*(1)C47-H49		0.005369913	0.444496655 Hartree
386	BD*(1)C47-H50		0.006871198	0.441042378 Hartree

Quote

SCIENCE IS LONG AND LIFE IS SHORT. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN

Server

chem344 (480080)

CPU time

577.2 sec