WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₁₀H₈N₂
Symmetry	C2
Basis	6-31G(d)
RB3LYP Energy	-495.376529773 Hartree
Dipole Moment	3.0400 Debye
Server	batch (100455)
CPU time	264.5 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	2.9474191	0.09831531853
b	0.5725786	0.01909916626
c	0.4943567	0.01648996453

Partial Charges

Atom	Symbol	Charge
1	C	-0.139854
2	C	0.041256
3	N	-0.438853
4	C	0.242065
5	C	-0.161428
6	C	-0.105509
7	H	0.142671
8	H	0.138958
9	C	0.242065
10	C	-0.161428
11	C	-0.105509
12	C	-0.139854
13	C	0.041256
14	N	-0.438853
15	H	0.142067
16	H	0.138627
17	H	0.142671
18	H	0.138958
19	H	0.142067
20	H	0.138627

Molecular Orbitals

Display Range		- / 196
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-14.32471 Hartree
2	-	2	-14.32471 Hartree
3	-	2	-10.22892 Hartree
4	-	2	-10.22865 Hartree
5	-	2	-10.22069 Hartree
6	-	2	-10.22069 Hartree
7	-	2	-10.20909 Hartree
8	-	2	-10.20909 Hartree
9	-	2	-10.20021 Hartree
10	-	2	-10.20020 Hartree
11	-	2	-10.19885 Hartree
12	-	2	-10.19885 Hartree
13	-	2	-0.94918 Hartree
14	-	2	-0.92826 Hartree
15	-	2	-0.80517 Hartree
16	-	2	-0.79957 Hartree
17	-	2	-0.78826 Hartree
18	-	2	-0.73925 Hartree
19	-	2	-0.65140 Hartree
20	-	2	-0.64040 Hartree
21	-	2	-0.61621 Hartree
22	-	2	-0.59802 Hartree
23	-	2	-0.53537 Hartree
24	-	2	-0.50338 Hartree
25	-	2	-0.49159 Hartree
26	-	2	-0.47944 Hartree
27	-	2	-0.46612 Hartree
28	-	2	-0.44587 Hartree
29	-	2	-0.42834 Hartree
30	-	2	-0.41218 Hartree
31	-	2	-0.40466 Hartree
32	-	2	-0.39791 Hartree
33	-	2	-0.38294 Hartree
34	-	2	-0.37612 Hartree
35	-	2	-0.35794 Hartree
36	-	2	-0.29186 Hartree
37	-	2	-0.28297 Hartree
38	-	2	-0.27638 Hartree
39	-	2	-0.25145 Hartree
40	-	2	-0.24498 Hartree
41	-	2	-0.23976 Hartree
42	-	0	-0.04307 Hartree
43	-	0	-0.01876 Hartree
44	-	0	-0.01611 Hartree
45	-	0	0.02122 Hartree
46	-	0	0.09302 Hartree
47	-	0	0.10002 Hartree
48	-	0	0.13187 Hartree
49	-	0	0.13393 Hartree
50	-	0	0.15290 Hartree
51	-	0	0.15857 Hartree
52	-	0	0.16998 Hartree
53	-	0	0.17396 Hartree
54	-	0	0.17659 Hartree
55	-	0	0.19507 Hartree
56	-	0	0.24039 Hartree
57	-	0	0.24391 Hartree
58	-	0	0.28758 Hartree
59	-	0	0.28941 Hartree
60	-	0	0.30450 Hartree
61	-	0	0.31833 Hartree
62	-	0	0.34189 Hartree
63	-	0	0.34612 Hartree
64	-	0	0.37306 Hartree
65	-	0	0.42787 Hartree
66	-	0	0.47213 Hartree
67	-	0	0.48157 Hartree
68	-	0	0.49323 Hartree
69	-	0	0.50853 Hartree
70	-	0	0.52515 Hartree
71	-	0	0.53867 Hartree
72	-	0	0.56953 Hartree
73	-	0	0.57711 Hartree
74	-	0	0.58776 Hartree
75	-	0	0.58793 Hartree
76	-	0	0.59132 Hartree
77	-	0	0.59434 Hartree
78	-	0	0.59692 Hartree
79	-	0	0.59851 Hartree
80	-	0	0.60025 Hartree
81	-	0	0.60569 Hartree
82	-	0	0.63067 Hartree
83	-	0	0.64743 Hartree
84	-	0	0.65035 Hartree
85	-	0	0.65589 Hartree
86	-	0	0.66288 Hartree
87	-	0	0.66560 Hartree
88	-	0	0.68623 Hartree
89	-	0	0.69300 Hartree
90	-	0	0.74496 Hartree
91	-	0	0.80011 Hartree
92	-	0	0.80818 Hartree
93	-	0	0.82649 Hartree
94	-	0	0.82677 Hartree
95	-	0	0.83073 Hartree
96	-	0	0.83248 Hartree
97	-	0	0.84571 Hartree
98	-	0	0.84611 Hartree
99	-	0	0.88739 Hartree
100	-	0	0.90315 Hartree
101	-	0	0.90618 Hartree
102	-	0	0.91599 Hartree
103	-	0	0.91770 Hartree
104	-	0	0.94934 Hartree
105	-	0	0.95306 Hartree
106	-	0	0.97805 Hartree
107	-	0	0.98065 Hartree
108	-	0	0.99717 Hartree
109	-	0	1.04940 Hartree
110	-	0	1.08587 Hartree
111	-	0	1.08924 Hartree
112	-	0	1.10546 Hartree
113	-	0	1.11387 Hartree
114	-	0	1.15443 Hartree
115	-	0	1.18487 Hartree
116	-	0	1.23075 Hartree
117	-	0	1.26354 Hartree
118	-	0	1.28296 Hartree
119	-	0	1.28686 Hartree
120	-	0	1.31393 Hartree
121	-	0	1.36195 Hartree
122	-	0	1.41802 Hartree
123	-	0	1.43313 Hartree
124	-	0	1.44632 Hartree
125	-	0	1.44892 Hartree
126	-	0	1.47580 Hartree
127	-	0	1.48310 Hartree
128	-	0	1.49279 Hartree
129	-	0	1.49883 Hartree
130	-	0	1.51407 Hartree
131	-	0	1.52564 Hartree
132	-	0	1.53655 Hartree
133	-	0	1.66882 Hartree
134	-	0	1.68072 Hartree
135	-	0	1.69756 Hartree
136	-	0	1.73054 Hartree
137	-	0	1.79615 Hartree
138	-	0	1.81175 Hartree
139	-	0	1.83546 Hartree
140	-	0	1.83638 Hartree
141	-	0	1.86337 Hartree
142	-	0	1.90733 Hartree
143	-	0	1.91841 Hartree
144	-	0	1.92139 Hartree
145	-	0	1.96992 Hartree
146	-	0	2.02795 Hartree
147	-	0	2.05229 Hartree
148	-	0	2.08926 Hartree
149	-	0	2.09202 Hartree
150	-	0	2.14129 Hartree
151	-	0	2.14880 Hartree
152	-	0	2.16747 Hartree
153	-	0	2.17202 Hartree
154	-	0	2.19169 Hartree
155	-	0	2.19664 Hartree
156	-	0	2.22185 Hartree
157	-	0	2.26552 Hartree
158	-	0	2.27846 Hartree
159	-	0	2.32167 Hartree
160	-	0	2.32367 Hartree
161	-	0	2.32525 Hartree
162	-	0	2.33206 Hartree
163	-	0	2.36629 Hartree
164	-	0	2.46177 Hartree
165	-	0	2.47779 Hartree
166	-	0	2.56207 Hartree
167	-	0	2.56704 Hartree
168	-	0	2.58207 Hartree
169	-	0	2.62976 Hartree
170	-	0	2.65654 Hartree
171	-	0	2.66155 Hartree
172	-	0	2.67991 Hartree
173	-	0	2.69361 Hartree
174	-	0	2.73171 Hartree
175	-	0	2.73378 Hartree
176	-	0	2.77533 Hartree
177	-	0	2.79828 Hartree
178	-	0	2.80556 Hartree
179	-	0	2.87874 Hartree
180	-	0	2.93370 Hartree
181	-	0	3.02157 Hartree
182	-	0	3.23530 Hartree
183	-	0	3.34349 Hartree
184	-	0	3.45141 Hartree
185	-	0	4.03912 Hartree
186	-	0	4.06559 Hartree
187	-	0	4.09276 Hartree
188	-	0	4.11826 Hartree
189	-	0	4.16217 Hartree
190	-	0	4.22246 Hartree
191	-	0	4.22937 Hartree
192	-	0	4.27463 Hartree
193	-	0	4.29518 Hartree
194	-	0	4.44579 Hartree
195	-	0	4.56858 Hartree
196	-	0	4.66581 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.27669
2	C	0.02559
3	N	-0.42477
4	C	0.18285
5	C	-0.26170
6	C	-0.20374
7	H	0.24472
8	H	0.24288
9	C	0.18285
10	C	-0.26170
11	C	-0.20374
12	C	-0.27669
13	C	0.02559
14	N	-0.42477
15	H	0.22634
16	H	0.24454
17	H	0.24472
18	H	0.24288
19	H	0.22634
20	H	0.24454

Natural Atomic Orbitals

Display Range		- / 196
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997803	-10.198838402 Hartree
2	C1 Val(2s)	0.982710731	-0.109390129 Hartree
3	C1 Ryd(3s)	0.000519128	1.088317493 Hartree
4	C1 Ryd(4s)	0.000068152	4.163056480 Hartree
5	C1 Val(2p)	1.011943588	-0.102008642 Hartree
6	C1 Ryd(3p)	0.000993297	0.623714112 Hartree
7	C1 Val(2p)	1.205972580	-0.055821001 Hartree
8	C1 Ryd(3p)	0.004478385	1.102153203 Hartree
9	C1 Val(2p)	1.063605033	-0.020270515 Hartree
10	C1 Ryd(3p)	0.002978996	0.677005518 Hartree
11	C1 Ryd(3d)	0.000442599	1.850351394 Hartree
12	C1 Ryd(3d)	0.000492787	2.069519408 Hartree
13	C1 Ryd(3d)	0.000820550	2.317097108 Hartree
14	C1 Ryd(3d)	0.000966534	2.156501769 Hartree
15	C1 Ryd(3d)	0.000704803	2.266965650 Hartree
16	C2 Cor(1s)	1.999997554	-10.220671315 Hartree
17	C2 Val(2s)	0.936761279	-0.099014343 Hartree
18	C2 Ryd(3s)	0.000996946	1.152157927 Hartree
19	C2 Ryd(4s)	0.000119501	3.900738799 Hartree
20	C2 Val(2p)	0.949535501	-0.101052596 Hartree
21	C2 Ryd(3p)	0.001345497	0.639086557 Hartree
22	C2 Val(2p)	0.927929573	0.027805932 Hartree
23	C2 Ryd(3p)	0.009125736	0.723867007 Hartree
24	C2 Val(2p)	1.137621748	-0.044095626 Hartree
25	C2 Ryd(3p)	0.005647483	0.918887832 Hartree
26	C2 Ryd(3d)	0.001045995	2.041065392 Hartree
27	C2 Ryd(3d)	0.000558635	1.953641229 Hartree
28	C2 Ryd(3d)	0.001853500	2.363960558 Hartree
29	C2 Ryd(3d)	0.000856928	2.323281537 Hartree
30	C2 Ryd(3d)	0.001016298	2.182502257 Hartree
31	N3 Cor(1s)	1.999998277	-14.324677654 Hartree
32	N3 Val(2s)	1.369821349	-0.362544795 Hartree
33	N3 Ryd(3s)	0.000610883	1.932805546 Hartree
34	N3 Ryd(4s)	0.000008768	3.899409790 Hartree
35	N3 Val(2p)	1.179330460	-0.162154102 Hartree
36	N3 Ryd(3p)	0.001091323	0.878550151 Hartree
37	N3 Val(2p)	1.348804072	-0.133115201 Hartree
38	N3 Ryd(3p)	0.003714988	1.153549067 Hartree
39	N3 Val(2p)	1.507435001	-0.165367588 Hartree
40	N3 Ryd(3p)	0.004789570	0.982825534 Hartree
41	N3 Ryd(3d)	0.001109033	1.960632267 Hartree
42	N3 Ryd(3d)	0.001911175	2.001977746 Hartree
43	N3 Ryd(3d)	0.002057843	2.281476945 Hartree
44	N3 Ryd(3d)	0.001622269	2.333719068 Hartree
45	N3 Ryd(3d)	0.002460962	2.281762508 Hartree
46	C4 Cor(1s)	1.999997686	-10.228760346 Hartree
47	C4 Val(2s)	0.852334987	-0.062695869 Hartree
48	C4 Ryd(3s)	0.001747181	1.038872508 Hartree
49	C4 Ryd(4s)	0.000153384	4.089943833 Hartree
50	C4 Val(2p)	0.948444414	-0.091720162 Hartree
51	C4 Ryd(3p)	0.001650495	0.691026666 Hartree
52	C4 Val(2p)	1.031238648	-0.014902260 Hartree
53	C4 Ryd(3p)	0.005465105	1.092222298 Hartree
54	C4 Val(2p)	0.962328504	0.009280059 Hartree
55	C4 Ryd(3p)	0.009001937	0.910386919 Hartree
56	C4 Ryd(3d)	0.000672462	2.000991069 Hartree
57	C4 Ryd(3d)	0.000859625	2.150562180 Hartree
58	C4 Ryd(3d)	0.001060382	2.471240220 Hartree
59	C4 Ryd(3d)	0.000844012	2.327994698 Hartree
60	C4 Ryd(3d)	0.001352225	2.384821507 Hartree
61	C5 Cor(1s)	1.999997795	-10.200196982 Hartree
62	C5 Val(2s)	0.967707869	-0.099550180 Hartree
63	C5 Ryd(3s)	0.000625644	1.086644289 Hartree
64	C5 Ryd(4s)	0.000074075	4.195750908 Hartree
65	C5 Val(2p)	1.026789101	-0.106714449 Hartree
66	C5 Ryd(3p)	0.000902375	0.687727799 Hartree
67	C5 Val(2p)	1.101538737	-0.023649010 Hartree
68	C5 Ryd(3p)	0.002876364	0.845174566 Hartree
69	C5 Val(2p)	1.153904813	-0.053161178 Hartree
70	C5 Ryd(3p)	0.003932999	0.968505909 Hartree
71	C5 Ryd(3d)	0.000503622	1.945709129 Hartree
72	C5 Ryd(3d)	0.000539326	1.991823510 Hartree
73	C5 Ryd(3d)	0.000963222	2.301891021 Hartree
74	C5 Ryd(3d)	0.000633163	2.305503124 Hartree
75	C5 Ryd(3d)	0.000713138	2.213147194 Hartree
76	C6 Cor(1s)	1.999997919	-10.209059203 Hartree
77	C6 Val(2s)	0.969381442	-0.105281416 Hartree
78	C6 Ryd(3s)	0.000506165	1.187927258 Hartree
79	C6 Ryd(4s)	0.000066568	4.051245955 Hartree
80	C6 Val(2p)	0.975058032	-0.106478966 Hartree
81	C6 Ryd(3p)	0.000875520	0.653660470 Hartree
82	C6 Val(2p)	1.101558410	-0.023238189 Hartree
83	C6 Ryd(3p)	0.004484947	0.792341420 Hartree
84	C6 Val(2p)	1.143725467	-0.051832889 Hartree
85	C6 Ryd(3p)	0.004541522	0.944987757 Hartree
86	C6 Ryd(3d)	0.000558717	1.939329164 Hartree
87	C6 Ryd(3d)	0.000576281	1.971821163 Hartree
88	C6 Ryd(3d)	0.000979608	2.296008946 Hartree
89	C6 Ryd(3d)	0.000663997	2.279743575 Hartree
90	C6 Ryd(3d)	0.000766198	2.189989808 Hartree
91	H7 Val(1s)	0.754502459	0.096319075 Hartree
92	H7 Ryd(2s)	0.000782373	0.566803288 Hartree
93	H8 Val(1s)	0.756146086	0.096046519 Hartree
94	H8 Ryd(2s)	0.000976857	0.606649228 Hartree
95	C9 Cor(1s)	1.999997686	-10.228760346 Hartree
96	C9 Val(2s)	0.852334987	-0.062695869 Hartree
97	C9 Ryd(3s)	0.001747181	1.038872508 Hartree
98	C9 Ryd(4s)	0.000153384	4.089943833 Hartree
99	C9 Val(2p)	0.948444414	-0.091720162 Hartree
100	C9 Ryd(3p)	0.001650495	0.691026666 Hartree
101	C9 Val(2p)	1.031238648	-0.014902260 Hartree
102	C9 Ryd(3p)	0.005465105	1.092222298 Hartree
103	C9 Val(2p)	0.962328504	0.009280059 Hartree
104	C9 Ryd(3p)	0.009001937	0.910386919 Hartree
105	C9 Ryd(3d)	0.000672462	2.000991069 Hartree
106	C9 Ryd(3d)	0.000859625	2.150562180 Hartree
107	C9 Ryd(3d)	0.001060382	2.471240220 Hartree
108	C9 Ryd(3d)	0.000844012	2.327994698 Hartree
109	C9 Ryd(3d)	0.001352225	2.384821507 Hartree
110	C10 Cor(1s)	1.999997795	-10.200196982 Hartree
111	C10 Val(2s)	0.967707869	-0.099550180 Hartree
112	C10 Ryd(3s)	0.000625644	1.086644289 Hartree
113	C10 Ryd(4s)	0.000074075	4.195750908 Hartree
114	C10 Val(2p)	1.026789101	-0.106714449 Hartree
115	C10 Ryd(3p)	0.000902375	0.687727799 Hartree
116	C10 Val(2p)	1.101538737	-0.023649010 Hartree
117	C10 Ryd(3p)	0.002876364	0.845174566 Hartree
118	C10 Val(2p)	1.153904813	-0.053161178 Hartree
119	C10 Ryd(3p)	0.003932999	0.968505909 Hartree
120	C10 Ryd(3d)	0.000503622	1.945709129 Hartree
121	C10 Ryd(3d)	0.000539326	1.991823510 Hartree
122	C10 Ryd(3d)	0.000963222	2.301891021 Hartree
123	C10 Ryd(3d)	0.000633163	2.305503124 Hartree
124	C10 Ryd(3d)	0.000713138	2.213147194 Hartree
125	C11 Cor(1s)	1.999997919	-10.209059203 Hartree
126	C11 Val(2s)	0.969381442	-0.105281416 Hartree
127	C11 Ryd(3s)	0.000506165	1.187927258 Hartree
128	C11 Ryd(4s)	0.000066568	4.051245956 Hartree
129	C11 Val(2p)	0.975058032	-0.106478966 Hartree
130	C11 Ryd(3p)	0.000875520	0.653660470 Hartree
131	C11 Val(2p)	1.101558410	-0.023238189 Hartree
132	C11 Ryd(3p)	0.004484947	0.792341420 Hartree
133	C11 Val(2p)	1.143725467	-0.051832889 Hartree
134	C11 Ryd(3p)	0.004541522	0.944987757 Hartree
135	C11 Ryd(3d)	0.000558717	1.939329164 Hartree
136	C11 Ryd(3d)	0.000576281	1.971821163 Hartree
137	C11 Ryd(3d)	0.000979608	2.296008946 Hartree
138	C11 Ryd(3d)	0.000663997	2.279743575 Hartree
139	C11 Ryd(3d)	0.000766198	2.189989808 Hartree
140	C12 Cor(1s)	1.999997803	-10.198838402 Hartree
141	C12 Val(2s)	0.982710731	-0.109390129 Hartree
142	C12 Ryd(3s)	0.000519128	1.088317493 Hartree
143	C12 Ryd(4s)	0.000068152	4.163056480 Hartree
144	C12 Val(2p)	1.011943588	-0.102008642 Hartree
145	C12 Ryd(3p)	0.000993297	0.623714112 Hartree
146	C12 Val(2p)	1.205972580	-0.055821001 Hartree
147	C12 Ryd(3p)	0.004478385	1.102153203 Hartree
148	C12 Val(2p)	1.063605033	-0.020270515 Hartree
149	C12 Ryd(3p)	0.002978996	0.677005518 Hartree
150	C12 Ryd(3d)	0.000442599	1.850351394 Hartree
151	C12 Ryd(3d)	0.000492787	2.069519408 Hartree
152	C12 Ryd(3d)	0.000820550	2.317097108 Hartree
153	C12 Ryd(3d)	0.000966534	2.156501769 Hartree
154	C12 Ryd(3d)	0.000704803	2.266965650 Hartree
155	C13 Cor(1s)	1.999997554	-10.220671315 Hartree
156	C13 Val(2s)	0.936761279	-0.099014343 Hartree
157	C13 Ryd(3s)	0.000996946	1.152157927 Hartree
158	C13 Ryd(4s)	0.000119501	3.900738799 Hartree
159	C13 Val(2p)	0.949535501	-0.101052596 Hartree
160	C13 Ryd(3p)	0.001345497	0.639086557 Hartree
161	C13 Val(2p)	0.927929573	0.027805932 Hartree
162	C13 Ryd(3p)	0.009125736	0.723867007 Hartree
163	C13 Val(2p)	1.137621748	-0.044095626 Hartree
164	C13 Ryd(3p)	0.005647483	0.918887832 Hartree
165	C13 Ryd(3d)	0.001045995	2.041065392 Hartree
166	C13 Ryd(3d)	0.000558635	1.953641229 Hartree
167	C13 Ryd(3d)	0.001853500	2.363960558 Hartree
168	C13 Ryd(3d)	0.000856928	2.323281537 Hartree
169	C13 Ryd(3d)	0.001016298	2.182502257 Hartree
170	N14 Cor(1s)	1.999998277	-14.324677654 Hartree
171	N14 Val(2s)	1.369821349	-0.362544795 Hartree
172	N14 Ryd(3s)	0.000610883	1.932805546 Hartree
173	N14 Ryd(4s)	0.000008768	3.899409790 Hartree
174	N14 Val(2p)	1.179330460	-0.162154102 Hartree
175	N14 Ryd(3p)	0.001091323	0.878550151 Hartree
176	N14 Val(2p)	1.348804072	-0.133115201 Hartree
177	N14 Ryd(3p)	0.003714988	1.153549067 Hartree
178	N14 Val(2p)	1.507435001	-0.165367588 Hartree
179	N14 Ryd(3p)	0.004789570	0.982825534 Hartree
180	N14 Ryd(3d)	0.001109033	1.960632267 Hartree
181	N14 Ryd(3d)	0.001911175	2.001977746 Hartree
182	N14 Ryd(3d)	0.002057843	2.281476945 Hartree
183	N14 Ryd(3d)	0.001622269	2.333719068 Hartree
184	N14 Ryd(3d)	0.002460962	2.281762508 Hartree
185	H15 Val(1s)	0.772541143	0.102229557 Hartree
186	H15 Ryd(2s)	0.001119460	0.588199259 Hartree
187	H16 Val(1s)	0.754581360	0.097907389 Hartree
188	H16 Ryd(2s)	0.000883070	0.573711673 Hartree
189	H17 Val(1s)	0.754502459	0.096319075 Hartree
190	H17 Ryd(2s)	0.000782373	0.566803288 Hartree
191	H18 Val(1s)	0.756146086	0.096046519 Hartree
192	H18 Ryd(2s)	0.000976857	0.606649228 Hartree
193	H19 Val(1s)	0.772541143	0.102229557 Hartree
194	H19 Ryd(2s)	0.001119460	0.588199259 Hartree
195	H20 Val(1s)	0.754581360	0.097907389 Hartree
196	H20 Ryd(2s)	0.000883070	0.573711673 Hartree

Natural Hybrid Orbitals

Display Range		- / 196
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997803	-10.198838402 Hartree
2	CR(1)C2 s(100.00%)	1.999997554	-10.220671315 Hartree
3	CR(1)N3 s(100.00%)	1.999998277	-14.324677654 Hartree
4	CR(1)C4 s(100.00%)	1.999997686	-10.228760346 Hartree
5	CR(1)C5 s(100.00%)	1.999997795	-10.200196982 Hartree
6	CR(1)C6 s(100.00%)	1.999997919	-10.209059203 Hartree
7	CR(1)C9 s(100.00%)	1.999997686	-10.228760346 Hartree
8	CR(1)C10 s(100.00%)	1.999997795	-10.200196982 Hartree
9	CR(1)C11 s(100.00%)	1.999997919	-10.209059203 Hartree
10	CR(1)C12 s(100.00%)	1.999997803	-10.198838402 Hartree
11	CR(1)C13 s(100.00%)	1.999997554	-10.220671315 Hartree
12	CR(1)N14 s(100.00%)	1.999998277	-14.324677654 Hartree
13	LP(1)N3 s(29.41%)p2.40(70.46%)d0.00(0.13%)	1.920780237	-0.281213462 Hartree
14	LP(1)N14 s(29.41%)p2.40(70.46%)d0.00(0.13%)	1.920780237	-0.281213462 Hartree
15	BD(1)C1(C2) 1s(34.68%)p1.88(65.25%)d0.00(0.07%)	1.025658820	-0.020663028 Hartree
16	BD(1)C2(C1) 2s(37.99%)p1.63(61.95%)d0.00(0.07%)	0.987641809	-0.011346099 Hartree
17	BD(1)C1(C6) 1s(35.23%)p1.84(64.70%)d0.00(0.07%)	0.993247744	-0.008279825 Hartree
18	BD(1)C6(C1) 6s(35.26%)p1.83(64.67%)d0.00(0.06%)	1.002598888	-0.013860797 Hartree
19	BD(2)C1(C6) 1s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.008818857	-0.113240099 Hartree
20	BD(2)C6(C1) 6s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.956120241	-0.114346332 Hartree
21	BD(1)C1(H20) 1s(30.00%)p2.33(69.93%)d0.00(0.07%)	1.241917303	-0.128290535 Hartree
22	BD(1)H20(C1) 20s(100.00%)	0.754579578	0.098730819 Hartree
23	BD(1)C2(N3) 2s(31.93%)p2.13(67.95%)d0.00(0.12%)	0.810666987	0.048830695 Hartree
24	BD(1)N3(C2) 3s(35.24%)p1.83(64.60%)d0.00(0.16%)	1.187211317	-0.188354674 Hartree
25	BD(2)C2(N3) 2s(0.00%)p1.00(99.91%)d0.00(0.09%)	0.929442217	-0.107939671 Hartree
26	BD(2)N3(C2) 3s(0.00%)p1.00(99.78%)d0.00(0.22%)	1.142115950	-0.160760592 Hartree
27	BD(1)C2(H19) 2s(29.99%)p2.33(69.93%)d0.00(0.08%)	1.232447314	-0.118897461 Hartree
28	BD(1)H19(C2) 19s(100.00%)	0.772530907	0.104195498 Hartree
29	BD(1)N3(C4) 3s(35.29%)p1.83(64.55%)d0.00(0.16%)	1.166857248	-0.183356035 Hartree
30	BD(1)C4(N3) 4s(31.10%)p2.21(68.81%)d0.00(0.09%)	0.835593579	0.027879255 Hartree
31	BD(1)C4(C5) 4s(36.62%)p1.73(63.33%)d0.00(0.05%)	1.006906909	-0.023226381 Hartree
32	BD(1)C5(C4) 5s(34.73%)p1.88(65.20%)d0.00(0.07%)	1.005615041	-0.013515409 Hartree
33	BD(2)C4(C5) 4s(0.01%)p1.00(99.96%)d0.00(0.03%)	0.945990813	-0.104283135 Hartree
34	BD(2)C5(C4) 5s(0.01%)p1.00(99.95%)d0.00(0.04%)	1.009697932	-0.114936087 Hartree
35	BD(1)C4(C9) 4s(32.16%)p2.11(67.79%)d0.00(0.05%)	1.009758329	-0.050843425 Hartree
36	BD(1)C9(C4) 9s(32.16%)p2.11(67.79%)d0.00(0.05%)	1.009758329	-0.050843425 Hartree
37	BD(1)C5(C6) 5s(35.54%)p1.81(64.40%)d0.00(0.06%)	0.999744719	-0.010958645 Hartree
38	BD(1)C6(C5) 6s(35.33%)p1.83(64.61%)d0.00(0.06%)	0.994357776	-0.009455758 Hartree
39	BD(1)C5(H8) 5s(29.64%)p2.37(70.29%)d0.00(0.07%)	1.239602385	-0.127771764 Hartree
40	BD(1)H8(C5) 8s(100.00%)	0.756143287	0.097084821 Hartree
41	BD(1)C6(H7) 6s(29.32%)p2.41(70.60%)d0.00(0.07%)	1.242408329	-0.131807686 Hartree
42	BD(1)H7(C6) 7s(100.00%)	0.754500973	0.097071808 Hartree
43	BD(1)C9(C10) 9s(36.62%)p1.73(63.33%)d0.00(0.05%)	1.006906909	-0.023226381 Hartree
44	BD(1)C10(C9) 10s(34.73%)p1.88(65.20%)d0.00(0.07%)	1.005615041	-0.013515409 Hartree
45	BD(2)C9(C10) 9s(0.01%)p1.00(99.96%)d0.00(0.03%)	0.945990813	-0.104283135 Hartree
46	BD(2)C10(C9) 10s(0.01%)p1.00(99.95%)d0.00(0.04%)	1.009697932	-0.114936087 Hartree
47	BD(1)C9(N14) 9s(31.10%)p2.21(68.81%)d0.00(0.09%)	0.835593579	0.027879255 Hartree
48	BD(1)N14(C9) 14s(35.29%)p1.83(64.55%)d0.00(0.16%)	1.166857248	-0.183356035 Hartree
49	BD(1)C10(C11) 10s(35.54%)p1.81(64.40%)d0.00(0.06%)	0.999744719	-0.010958645 Hartree
50	BD(1)C11(C10) 11s(35.33%)p1.83(64.61%)d0.00(0.06%)	0.994357776	-0.009455758 Hartree
51	BD(1)C10(H18) 10s(29.64%)p2.37(70.29%)d0.00(0.07%)	1.239602385	-0.127771764 Hartree
52	BD(1)H18(C10) 18s(100.00%)	0.756143287	0.097084821 Hartree
53	BD(1)C11(C12) 11s(35.26%)p1.83(64.67%)d0.00(0.06%)	1.002598888	-0.013860797 Hartree
54	BD(1)C12(C11) 12s(35.23%)p1.84(64.70%)d0.00(0.07%)	0.993247744	-0.008279825 Hartree
55	BD(2)C11(C12) 11s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.956120241	-0.114346332 Hartree
56	BD(2)C12(C11) 12s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.008818857	-0.113240099 Hartree
57	BD(1)C11(H17) 11s(29.32%)p2.41(70.60%)d0.00(0.07%)	1.242408329	-0.131807686 Hartree
58	BD(1)H17(C11) 17s(100.00%)	0.754500973	0.097071808 Hartree
59	BD(1)C12(C13) 12s(34.68%)p1.88(65.25%)d0.00(0.07%)	1.025658820	-0.020663028 Hartree
60	BD(1)C13(C12) 13s(37.99%)p1.63(61.95%)d0.00(0.07%)	0.987641809	-0.011346099 Hartree
61	BD(1)C12(H16) 12s(30.00%)p2.33(69.93%)d0.00(0.07%)	1.241917303	-0.128290535 Hartree
62	BD(1)H16(C12) 16s(100.00%)	0.754579578	0.098730819 Hartree
63	BD(1)C13(N14) 13s(31.93%)p2.13(67.95%)d0.00(0.12%)	0.810666987	0.048830695 Hartree
64	BD(1)N14(C13) 14s(35.24%)p1.83(64.60%)d0.00(0.16%)	1.187211317	-0.188354674 Hartree
65	BD(2)C13(N14) 13s(0.00%)p1.00(99.91%)d0.00(0.09%)	0.929442217	-0.107939671 Hartree
66	BD(2)N14(C13) 14s(0.00%)p1.00(99.78%)d0.00(0.22%)	1.142115950	-0.160760592 Hartree
67	BD(1)C13(H15) 13s(29.99%)p2.33(69.93%)d0.00(0.08%)	1.232447314	-0.118897461 Hartree
68	BD(1)H15(C13) 15s(100.00%)	0.772530907	0.104195498 Hartree
69	RY(1)C1 s(0.13%)p99.99(92.18%)d57.34(7.68%)	0.004124478	1.246992820 Hartree
70	RY(2)C1 s(1.09%)p89.85(97.90%)d0.92(1.01%)	0.001597800	0.714619826 Hartree
71	RY(3)C1 s(0.43%)p86.26(36.88%)d99.99(62.69%)	0.000603694	1.423221784 Hartree
72	RY(4)C1 s(1.04%)p50.87(52.89%)d44.32(46.07%)	0.000333047	1.195530058 Hartree
73	RY(5)C1 s(92.63%)p0.02(2.09%)d0.06(5.28%)	0.000237838	1.129217571 Hartree
74	RY(6)C1 s(0.37%)p2.67(0.99%)d99.99(98.64%)	0.000100835	2.339456679 Hartree
75	RY(7)C1 s(80.18%)p0.02(1.54%)d0.23(18.29%)	0.000032917	3.866299896 Hartree
76	RY(8)C1 s(23.03%)p0.24(5.48%)d3.10(71.49%)	0.000021326	2.431012307 Hartree
77	RY(9)C1 s(1.15%)p0.12(0.14%)d85.56(98.70%)	0.000001816	2.238217706 Hartree
78	RY(10)C1 s(0.03%)p99.99(10.08%)d99.99(89.89%)	0.000000688	1.713096688 Hartree
79	RY(1)C2 s(1.85%)p45.44(84.17%)d7.54(13.97%)	0.007009215	0.974813295 Hartree
80	RY(2)C2 s(0.89%)p99.99(94.23%)d5.47(4.88%)	0.004642943	1.032911643 Hartree
81	RY(3)C2 s(0.01%)p1.00(15.66%)d5.38(84.33%)	0.001300549	1.791741408 Hartree
82	RY(4)C2 s(21.27%)p0.56(11.90%)d3.14(66.82%)	0.000573920	1.876386508 Hartree
83	RY(5)C2 s(0.02%)p99.99(72.42%)d99.99(27.56%)	0.000456895	0.947985182 Hartree
84	RY(6)C2 s(62.07%)p0.05(3.19%)d0.56(34.75%)	0.000154648	1.708814302 Hartree
85	RY(7)C2 s(70.10%)p0.02(1.55%)d0.40(28.35%)	0.000067148	3.089631736 Hartree
86	RY(8)C2 s(41.44%)p0.14(5.96%)d1.27(52.60%)	0.000008621	2.760849470 Hartree
87	RY(9)C2 s(0.01%)p1.00(10.36%)d8.66(89.64%)	0.000001846	1.724082759 Hartree
88	RY(10)C2 s(2.44%)p0.33(0.82%)d39.70(96.75%)	0.000000508	2.264968696 Hartree
89	RY(1)N3 s(4.02%)p23.18(93.22%)d0.69(2.76%)	0.004902282	0.898148733 Hartree
90	RY(2)N3 s(0.01%)p99.99(98.46%)d99.99(1.52%)	0.001826322	1.271532957 Hartree
91	RY(3)N3 s(1.76%)p16.12(28.43%)d39.57(69.81%)	0.000485165	1.626780361 Hartree
92	RY(4)N3 s(0.42%)p99.99(63.85%)d85.24(35.73%)	0.000377964	1.243006123 Hartree
93	RY(5)N3 s(0.75%)p3.45(2.61%)d99.99(96.64%)	0.000121969	2.487403468 Hartree
94	RY(6)N3 s(86.99%)p0.05(4.05%)d0.10(8.96%)	0.000053007	1.705175569 Hartree
95	RY(7)N3 s(5.46%)p0.41(2.26%)d16.91(92.29%)	0.000021251	2.269954044 Hartree
96	RY(8)N3 s(18.87%)p0.32(6.09%)d3.98(75.04%)	0.000007776	2.303542929 Hartree
97	RY(9)N3 s(23.82%)p0.06(1.47%)d3.14(74.70%)	0.000005180	2.441122739 Hartree
98	RY(10)N3 s(57.94%)p0.00(0.16%)d0.72(41.90%)	0.000002025	3.450544778 Hartree
99	RY(1)C4 s(5.35%)p16.70(89.41%)d0.98(5.23%)	0.008347836	0.963910722 Hartree
100	RY(2)C4 s(5.30%)p16.30(86.39%)d1.57(8.31%)	0.005790982	1.215128463 Hartree
101	RY(3)C4 s(19.31%)p3.16(61.08%)d1.02(19.61%)	0.001945120	1.157647441 Hartree
102	RY(4)C4 s(2.10%)p0.35(0.74%)d46.32(97.16%)	0.001103969	1.998072294 Hartree
103	RY(5)C4 s(16.47%)p2.25(37.12%)d2.82(46.41%)	0.000874704	1.561177884 Hartree
104	RY(6)C4 s(2.48%)p7.05(17.51%)d32.19(80.00%)	0.000342468	1.841645496 Hartree
105	RY(7)C4 s(55.65%)p0.00(0.14%)d0.79(44.21%)	0.000310098	1.870394828 Hartree
106	RY(8)C4 s(32.73%)p0.12(4.06%)d1.93(63.21%)	0.000120153	2.896766207 Hartree
107	RY(9)C4 s(60.63%)p0.05(2.96%)d0.60(36.41%)	0.000059800	3.326885184 Hartree
108	RY(10)C4 s(0.08%)p9.40(0.72%)d99.99(99.21%)	0.000008599	2.316868830 Hartree
109	RY(1)C5 s(0.09%)p99.99(92.17%)d88.94(7.75%)	0.003749032	1.257476897 Hartree
110	RY(2)C5 s(4.71%)p19.84(93.44%)d0.39(1.85%)	0.001931222	0.807294117 Hartree
111	RY(3)C5 s(0.86%)p12.59(10.76%)d99.99(88.38%)	0.000517294	1.786149119 Hartree
112	RY(4)C5 s(6.01%)p13.09(78.64%)d2.56(15.36%)	0.000390650	0.825251750 Hartree
113	RY(5)C5 s(83.51%)p0.09(7.35%)d0.11(9.14%)	0.000286514	1.138389854 Hartree
114	RY(6)C5 s(2.77%)p0.75(2.08%)d34.32(95.15%)	0.000085854	2.344766986 Hartree
115	RY(7)C5 s(3.40%)p2.06(7.01%)d26.36(89.59%)	0.000043520	2.189094740 Hartree
116	RY(8)C5 s(93.07%)p0.00(0.33%)d0.07(6.60%)	0.000028056	4.038890314 Hartree
117	RY(9)C5 s(4.37%)p1.89(8.25%)d20.02(87.39%)	0.000010529	1.869424015 Hartree
118	RY(10)C5 s(1.31%)p0.10(0.13%)d74.96(98.56%)	0.000001700	2.269246745 Hartree
119	RY(1)C6 s(0.03%)p99.99(91.76%)d99.99(8.20%)	0.004649675	1.254537372 Hartree
120	RY(2)C6 s(0.07%)p99.99(98.62%)d19.11(1.31%)	0.002335901	0.695938970 Hartree
121	RY(3)C6 s(0.02%)p10.37(0.20%)d99.99(99.78%)	0.000678308	1.933528796 Hartree
122	RY(4)C6 s(11.03%)p7.04(77.62%)d1.03(11.35%)	0.000251245	0.749643383 Hartree
123	RY(5)C6 s(86.29%)p0.11(9.36%)d0.05(4.35%)	0.000184024	1.009405319 Hartree
124	RY(6)C6 s(1.57%)p0.80(1.26%)d61.86(97.17%)	0.000106869	2.340162255 Hartree
125	RY(7)C6 s(98.91%)p0.00(0.07%)d0.01(1.02%)	0.000046330	4.171607746 Hartree
126	RY(8)C6 s(0.15%)p42.38(6.35%)d99.99(93.50%)	0.000003265	2.059877486 Hartree
127	RY(9)C6 s(1.01%)p10.58(10.68%)d87.45(88.31%)	0.000001464	1.993270085 Hartree
128	RY(10)C6 s(1.00%)p4.24(4.25%)d94.61(94.75%)	0.000000558	2.081723217 Hartree
129	RY(1)H7 s(100.00%)	0.000783859	0.566050554 Hartree
130	RY(1)H8 s(100.00%)	0.000979656	0.605610925 Hartree
131	RY(1)C9 s(5.35%)p16.70(89.41%)d0.98(5.23%)	0.008347836	0.963910722 Hartree
132	RY(2)C9 s(5.30%)p16.30(86.39%)d1.57(8.31%)	0.005790982	1.215128463 Hartree
133	RY(3)C9 s(19.31%)p3.16(61.08%)d1.02(19.61%)	0.001945120	1.157647441 Hartree
134	RY(4)C9 s(2.10%)p0.35(0.74%)d46.32(97.16%)	0.001103969	1.998072294 Hartree
135	RY(5)C9 s(16.47%)p2.25(37.12%)d2.82(46.41%)	0.000874704	1.561177884 Hartree
136	RY(6)C9 s(2.48%)p7.05(17.51%)d32.19(80.00%)	0.000342468	1.841645496 Hartree
137	RY(7)C9 s(55.65%)p0.00(0.14%)d0.79(44.21%)	0.000310098	1.870394828 Hartree
138	RY(8)C9 s(32.73%)p0.12(4.06%)d1.93(63.21%)	0.000120153	2.896766207 Hartree
139	RY(9)C9 s(60.63%)p0.05(2.96%)d0.60(36.41%)	0.000059800	3.326885183 Hartree
140	RY(10)C9 s(0.08%)p9.40(0.72%)d99.99(99.21%)	0.000008599	2.316868831 Hartree
141	RY(1)C10 s(0.09%)p99.99(92.17%)d88.94(7.75%)	0.003749032	1.257476897 Hartree
142	RY(2)C10 s(4.71%)p19.84(93.44%)d0.39(1.85%)	0.001931222	0.807294117 Hartree
143	RY(3)C10 s(0.86%)p12.59(10.76%)d99.99(88.38%)	0.000517294	1.786149119 Hartree
144	RY(4)C10 s(6.01%)p13.09(78.64%)d2.56(15.36%)	0.000390650	0.825251750 Hartree
145	RY(5)C10 s(83.51%)p0.09(7.35%)d0.11(9.14%)	0.000286514	1.138389854 Hartree
146	RY(6)C10 s(2.77%)p0.75(2.08%)d34.32(95.15%)	0.000085854	2.344766986 Hartree
147	RY(7)C10 s(3.40%)p2.06(7.01%)d26.36(89.59%)	0.000043520	2.189094740 Hartree
148	RY(8)C10 s(93.07%)p0.00(0.33%)d0.07(6.60%)	0.000028056	4.038890313 Hartree
149	RY(9)C10 s(4.37%)p1.89(8.25%)d20.02(87.39%)	0.000010529	1.869424016 Hartree
150	RY(10)C10 s(1.31%)p0.10(0.13%)d74.96(98.56%)	0.000001700	2.269246745 Hartree
151	RY(1)C11 s(0.03%)p99.99(91.76%)d99.99(8.20%)	0.004649675	1.254537372 Hartree
152	RY(2)C11 s(0.07%)p99.99(98.62%)d19.11(1.31%)	0.002335901	0.695938970 Hartree
153	RY(3)C11 s(0.02%)p10.37(0.20%)d99.99(99.78%)	0.000678308	1.933528796 Hartree
154	RY(4)C11 s(11.03%)p7.04(77.62%)d1.03(11.35%)	0.000251245	0.749643383 Hartree
155	RY(5)C11 s(86.29%)p0.11(9.36%)d0.05(4.35%)	0.000184024	1.009405320 Hartree
156	RY(6)C11 s(1.57%)p0.80(1.26%)d61.86(97.17%)	0.000106869	2.340162255 Hartree
157	RY(7)C11 s(98.91%)p0.00(0.07%)d0.01(1.02%)	0.000046330	4.171607746 Hartree
158	RY(8)C11 s(0.15%)p42.38(6.35%)d99.99(93.50%)	0.000003265	2.059877488 Hartree
159	RY(9)C11 s(1.01%)p10.58(10.68%)d87.45(88.31%)	0.000001464	1.993270089 Hartree
160	RY(10)C11 s(1.00%)p4.24(4.25%)d94.61(94.75%)	0.000000558	2.081723213 Hartree
161	RY(1)C12 s(0.13%)p99.99(92.18%)d57.34(7.68%)	0.004124478	1.246992820 Hartree
162	RY(2)C12 s(1.09%)p89.85(97.90%)d0.92(1.01%)	0.001597800	0.714619826 Hartree
163	RY(3)C12 s(0.43%)p86.26(36.88%)d99.99(62.69%)	0.000603694	1.423221784 Hartree
164	RY(4)C12 s(1.04%)p50.87(52.89%)d44.32(46.07%)	0.000333047	1.195530058 Hartree
165	RY(5)C12 s(92.63%)p0.02(2.09%)d0.06(5.28%)	0.000237838	1.129217571 Hartree
166	RY(6)C12 s(0.37%)p2.67(0.99%)d99.99(98.64%)	0.000100835	2.339456679 Hartree
167	RY(7)C12 s(80.18%)p0.02(1.54%)d0.23(18.29%)	0.000032917	3.866299900 Hartree
168	RY(8)C12 s(23.03%)p0.24(5.48%)d3.10(71.49%)	0.000021326	2.431012304 Hartree
169	RY(9)C12 s(1.15%)p0.12(0.14%)d85.56(98.70%)	0.000001816	2.238217706 Hartree
170	RY(10)C12 s(0.03%)p99.99(10.08%)d99.99(89.89%)	0.000000688	1.713096687 Hartree
171	RY(1)C13 s(1.85%)p45.44(84.17%)d7.54(13.97%)	0.007009215	0.974813295 Hartree
172	RY(2)C13 s(0.89%)p99.99(94.23%)d5.47(4.88%)	0.004642943	1.032911643 Hartree
173	RY(3)C13 s(0.01%)p1.00(15.66%)d5.38(84.33%)	0.001300549	1.791741408 Hartree
174	RY(4)C13 s(21.27%)p0.56(11.90%)d3.14(66.82%)	0.000573920	1.876386508 Hartree
175	RY(5)C13 s(0.02%)p99.99(72.42%)d99.99(27.56%)	0.000456895	0.947985182 Hartree
176	RY(6)C13 s(62.07%)p0.05(3.19%)d0.56(34.75%)	0.000154648	1.708814303 Hartree
177	RY(7)C13 s(70.10%)p0.02(1.55%)d0.40(28.35%)	0.000067148	3.089631736 Hartree
178	RY(8)C13 s(41.44%)p0.14(5.96%)d1.27(52.60%)	0.000008621	2.760849470 Hartree
179	RY(9)C13 s(0.01%)p1.00(10.36%)d8.66(89.64%)	0.000001846	1.724082757 Hartree
180	RY(10)C13 s(2.44%)p0.33(0.82%)d39.70(96.75%)	0.000000508	2.264968698 Hartree
181	RY(1)N14 s(4.02%)p23.18(93.22%)d0.69(2.76%)	0.004902282	0.898148733 Hartree
182	RY(2)N14 s(0.01%)p99.99(98.46%)d99.99(1.52%)	0.001826322	1.271532957 Hartree
183	RY(3)N14 s(1.76%)p16.12(28.43%)d39.57(69.81%)	0.000485165	1.626780361 Hartree
184	RY(4)N14 s(0.42%)p99.99(63.85%)d85.24(35.73%)	0.000377964	1.243006123 Hartree
185	RY(5)N14 s(0.75%)p3.45(2.61%)d99.99(96.64%)	0.000121969	2.487403468 Hartree
186	RY(6)N14 s(86.99%)p0.05(4.05%)d0.10(8.96%)	0.000053007	1.705175569 Hartree
187	RY(7)N14 s(5.46%)p0.41(2.26%)d16.91(92.29%)	0.000021251	2.269954044 Hartree
188	RY(8)N14 s(18.87%)p0.32(6.09%)d3.98(75.04%)	0.000007776	2.303542927 Hartree
189	RY(9)N14 s(23.82%)p0.06(1.47%)d3.14(74.70%)	0.000005180	2.441122736 Hartree
190	RY(10)N14 s(57.94%)p0.00(0.16%)d0.72(41.90%)	0.000002025	3.450544781 Hartree
191	RY(1)H15 s(100.00%)	0.001129696	0.586233318 Hartree
192	RY(1)H16 s(100.00%)	0.000884852	0.572888244 Hartree
193	RY(1)H17 s(100.00%)	0.000783859	0.566050554 Hartree
194	RY(1)H18 s(100.00%)	0.000979656	0.605610925 Hartree
195	RY(1)H19 s(100.00%)	0.001129696	0.586233318 Hartree
196	RY(1)H20 s(100.00%)	0.000884852	0.572888244 Hartree

Natural Bond Orbitals

Display Range		- / 196
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	248	1.999997803	-10.198838402 Hartree
2	CR(1)C2	249	1.999997554	-10.220671315 Hartree
3	CR(1)N3	250	1.999998277	-14.324677654 Hartree
4	CR(1)C4	251	1.999997686	-10.228760346 Hartree
5	CR(1)C5	252	1.999997795	-10.200196982 Hartree
6	CR(1)C6	253	1.999997919	-10.209059203 Hartree
7	CR(1)C9	254	1.999997686	-10.228760346 Hartree
8	CR(1)C10	255	1.999997795	-10.200196982 Hartree
9	CR(1)C11	256	1.999997919	-10.209059203 Hartree
10	CR(1)C12	257	1.999997803	-10.198838402 Hartree
11	CR(1)C13	258	1.999997554	-10.220671315 Hartree
12	CR(1)N14	259	1.999998277	-14.324677654 Hartree
13	LP(1)N3	260	1.920780237	-0.281213462 Hartree
14	LP(1)N14	261	1.920780237	-0.281213462 Hartree
15	BD(1)C1-C2	262, 263	1.986887228	-0.599197703 Hartree
16	BD(1)C1-C6	264, 265	1.981067885	-0.595705477 Hartree
17	BD(2)C1-C6	266, 267	1.647532424	-0.254567269 Hartree
18	BD(1)C1-H20	268, 269	1.983401449	-0.495417160 Hartree
19	BD(1)C2-N3	270, 271	1.985386987	-0.695338296 Hartree
20	BD(2)C2-N3	272, 273	1.714828353	-0.286820658 Hartree
21	BD(1)C2-H19	274, 275	1.983189985	-0.488177718 Hartree
22	BD(1)N3-C4	276, 277	1.981924252	-0.692726031 Hartree
23	BD(1)C4-C5	278, 279	1.981013251	-0.596882691 Hartree
24	BD(2)C4-C5	280, 281	1.620123534	-0.251022396 Hartree
25	BD(1)C4-C9	282, 283	1.974143816	-0.557064381 Hartree
26	BD(1)C5-C6	284, 285	1.979840267	-0.595596955 Hartree
27	BD(1)C5-H8	286, 287	1.981799314	-0.495501904 Hartree
28	BD(1)C6-H7	288, 289	1.984147084	-0.498547614 Hartree
29	BD(1)C9-C10	290, 291	1.981013251	-0.596882691 Hartree
30	BD(2)C9-C10	292, 293	1.620123534	-0.251022396 Hartree
31	BD(1)C9-N14	294, 295	1.981924252	-0.692726031 Hartree
32	BD(1)C10-C11	296, 297	1.979840267	-0.595596955 Hartree
33	BD(1)C10-H18	298, 299	1.981799314	-0.495501904 Hartree
34	BD(1)C11-C12	300, 301	1.981067885	-0.595705477 Hartree
35	BD(2)C11-C12	302, 303	1.647532424	-0.254567269 Hartree
36	BD(1)C11-H17	304, 305	1.984147084	-0.498547614 Hartree
37	BD(1)C12-C13	306, 307	1.986887228	-0.599197703 Hartree
38	BD(1)C12-H16	308, 309	1.983401449	-0.495417160 Hartree
39	BD(1)C13-N14	310, 311	1.985386987	-0.695338296 Hartree
40	BD(2)C13-N14	312, 313	1.714828353	-0.286820658 Hartree
41	BD(1)C13-H15	314, 315	1.983189985	-0.488177718 Hartree
42	BD*(1)C1-C2		0.026413401	0.567188576 Hartree
43	BD*(1)C1-C6		0.014778747	0.573564856 Hartree
44	BD*(2)C1-C6		0.317406675	0.026980838 Hartree
45	BD*(1)C1-H20		0.013095431	0.465857443 Hartree
46	BD*(1)C2-N3		0.012491317	0.555814317 Hartree
47	BD*(2)C2-N3		0.356729815	0.018120395 Hartree
48	BD*(1)C2-H19		0.021788236	0.473475754 Hartree
49	BD*(1)N3-C4		0.020526575	0.537249251 Hartree
50	BD*(1)C4-C5		0.031508699	0.560140902 Hartree
51	BD*(2)C4-C5		0.335565211	0.031803174 Hartree
52	BD*(1)C4-C9		0.045372841	0.455377530 Hartree
53	BD*(1)C5-C6		0.014262228	0.575182552 Hartree
54	BD*(1)C5-H8		0.013946357	0.464814961 Hartree
55	BD*(1)C6-H7		0.012762219	0.463811736 Hartree
56	BD*(1)C9-C10		0.031508699	0.560140902 Hartree
57	BD*(2)C9-C10		0.335565211	0.031803174 Hartree
58	BD*(1)C9-N14		0.020526575	0.537249251 Hartree
59	BD*(1)C10-C11		0.014262228	0.575182552 Hartree
60	BD*(1)C10-H18		0.013946357	0.464814961 Hartree
61	BD*(1)C11-C12		0.014778747	0.573564856 Hartree
62	BD*(2)C11-C12		0.317406675	0.026980838 Hartree
63	BD*(1)C11-H17		0.012762219	0.463811736 Hartree
64	BD*(1)C12-C13		0.026413401	0.567188576 Hartree
65	BD*(1)C12-H16		0.013095431	0.465857443 Hartree
66	BD*(1)C13-N14		0.012491317	0.555814317 Hartree
67	BD*(2)C13-N14		0.356729815	0.018120395 Hartree
68	BD*(1)C13-H15		0.021788236	0.473475754 Hartree
69	RY(1)C1	316	0.004124478	1.246992820 Hartree
70	RY(2)C1	317	0.001597800	0.714619826 Hartree
71	RY(3)C1	318	0.000603694	1.423221784 Hartree
72	RY(4)C1	319	0.000333047	1.195530058 Hartree
73	RY(5)C1	320	0.000237838	1.129217571 Hartree
74	RY(6)C1	321	0.000100835	2.339456679 Hartree
75	RY(7)C1	322	0.000032917	3.866299896 Hartree
76	RY(8)C1	323	0.000021326	2.431012307 Hartree
77	RY(9)C1	324	0.000001816	2.238217706 Hartree
78	RY(10)C1	325	0.000000688	1.713096688 Hartree
79	RY(1)C2	326	0.007009215	0.974813295 Hartree
80	RY(2)C2	327	0.004642943	1.032911643 Hartree
81	RY(3)C2	328	0.001300549	1.791741408 Hartree
82	RY(4)C2	329	0.000573920	1.876386508 Hartree
83	RY(5)C2	330	0.000456895	0.947985182 Hartree
84	RY(6)C2	331	0.000154648	1.708814302 Hartree
85	RY(7)C2	332	0.000067148	3.089631736 Hartree
86	RY(8)C2	333	0.000008621	2.760849470 Hartree
87	RY(9)C2	334	0.000001846	1.724082759 Hartree
88	RY(10)C2	335	0.000000508	2.264968696 Hartree
89	RY(1)N3	336	0.004902282	0.898148733 Hartree
90	RY(2)N3	337	0.001826322	1.271532957 Hartree
91	RY(3)N3	338	0.000485165	1.626780361 Hartree
92	RY(4)N3	339	0.000377964	1.243006123 Hartree
93	RY(5)N3	340	0.000121969	2.487403468 Hartree
94	RY(6)N3	341	0.000053007	1.705175569 Hartree
95	RY(7)N3	342	0.000021251	2.269954044 Hartree
96	RY(8)N3	343	0.000007776	2.303542929 Hartree
97	RY(9)N3	344	0.000005180	2.441122739 Hartree
98	RY(10)N3	345	0.000002025	3.450544778 Hartree
99	RY(1)C4	346	0.008347836	0.963910722 Hartree
100	RY(2)C4	347	0.005790982	1.215128463 Hartree
101	RY(3)C4	348	0.001945120	1.157647441 Hartree
102	RY(4)C4	349	0.001103969	1.998072294 Hartree
103	RY(5)C4	350	0.000874704	1.561177884 Hartree
104	RY(6)C4	351	0.000342468	1.841645496 Hartree
105	RY(7)C4	352	0.000310098	1.870394828 Hartree
106	RY(8)C4	353	0.000120153	2.896766207 Hartree
107	RY(9)C4	354	0.000059800	3.326885184 Hartree
108	RY(10)C4	355	0.000008599	2.316868830 Hartree
109	RY(1)C5	356	0.003749032	1.257476897 Hartree
110	RY(2)C5	357	0.001931222	0.807294117 Hartree
111	RY(3)C5	358	0.000517294	1.786149119 Hartree
112	RY(4)C5	359	0.000390650	0.825251750 Hartree
113	RY(5)C5	360	0.000286514	1.138389854 Hartree
114	RY(6)C5	361	0.000085854	2.344766986 Hartree
115	RY(7)C5	362	0.000043520	2.189094740 Hartree
116	RY(8)C5	363	0.000028056	4.038890314 Hartree
117	RY(9)C5	364	0.000010529	1.869424015 Hartree
118	RY(10)C5	365	0.000001700	2.269246745 Hartree
119	RY(1)C6	366	0.004649675	1.254537372 Hartree
120	RY(2)C6	367	0.002335901	0.695938970 Hartree
121	RY(3)C6	368	0.000678308	1.933528796 Hartree
122	RY(4)C6	369	0.000251245	0.749643383 Hartree
123	RY(5)C6	370	0.000184024	1.009405319 Hartree
124	RY(6)C6	371	0.000106869	2.340162255 Hartree
125	RY(7)C6	372	0.000046330	4.171607746 Hartree
126	RY(8)C6	373	0.000003265	2.059877486 Hartree
127	RY(9)C6	374	0.000001464	1.993270085 Hartree
128	RY(10)C6	375	0.000000558	2.081723217 Hartree
129	RY(1)H7	376	0.000783859	0.566050554 Hartree
130	RY(1)H8	377	0.000979656	0.605610925 Hartree
131	RY(1)C9	378	0.008347836	0.963910722 Hartree
132	RY(2)C9	379	0.005790982	1.215128463 Hartree
133	RY(3)C9	380	0.001945120	1.157647441 Hartree
134	RY(4)C9	381	0.001103969	1.998072294 Hartree
135	RY(5)C9	382	0.000874704	1.561177884 Hartree
136	RY(6)C9	383	0.000342468	1.841645496 Hartree
137	RY(7)C9	384	0.000310098	1.870394828 Hartree
138	RY(8)C9	385	0.000120153	2.896766207 Hartree
139	RY(9)C9	386	0.000059800	3.326885183 Hartree
140	RY(10)C9	387	0.000008599	2.316868831 Hartree
141	RY(1)C10	388	0.003749032	1.257476897 Hartree
142	RY(2)C10	389	0.001931222	0.807294117 Hartree
143	RY(3)C10	390	0.000517294	1.786149119 Hartree
144	RY(4)C10	391	0.000390650	0.825251750 Hartree
145	RY(5)C10	392	0.000286514	1.138389854 Hartree
146	RY(6)C10	393	0.000085854	2.344766986 Hartree
147	RY(7)C10	394	0.000043520	2.189094740 Hartree
148	RY(8)C10	395	0.000028056	4.038890313 Hartree
149	RY(9)C10	396	0.000010529	1.869424016 Hartree
150	RY(10)C10	397	0.000001700	2.269246745 Hartree
151	RY(1)C11	398	0.004649675	1.254537372 Hartree
152	RY(2)C11	399	0.002335901	0.695938970 Hartree
153	RY(3)C11	400	0.000678308	1.933528796 Hartree
154	RY(4)C11	401	0.000251245	0.749643383 Hartree
155	RY(5)C11	402	0.000184024	1.009405320 Hartree
156	RY(6)C11	403	0.000106869	2.340162255 Hartree
157	RY(7)C11	404	0.000046330	4.171607746 Hartree
158	RY(8)C11	405	0.000003265	2.059877488 Hartree
159	RY(9)C11	406	0.000001464	1.993270089 Hartree
160	RY(10)C11	407	0.000000558	2.081723213 Hartree
161	RY(1)C12	408	0.004124478	1.246992820 Hartree
162	RY(2)C12	409	0.001597800	0.714619826 Hartree
163	RY(3)C12	410	0.000603694	1.423221784 Hartree
164	RY(4)C12	411	0.000333047	1.195530058 Hartree
165	RY(5)C12	412	0.000237838	1.129217571 Hartree
166	RY(6)C12	413	0.000100835	2.339456679 Hartree
167	RY(7)C12	414	0.000032917	3.866299900 Hartree
168	RY(8)C12	415	0.000021326	2.431012304 Hartree
169	RY(9)C12	416	0.000001816	2.238217706 Hartree
170	RY(10)C12	417	0.000000688	1.713096687 Hartree
171	RY(1)C13	418	0.007009215	0.974813295 Hartree
172	RY(2)C13	419	0.004642943	1.032911643 Hartree
173	RY(3)C13	420	0.001300549	1.791741408 Hartree
174	RY(4)C13	421	0.000573920	1.876386508 Hartree
175	RY(5)C13	422	0.000456895	0.947985182 Hartree
176	RY(6)C13	423	0.000154648	1.708814303 Hartree
177	RY(7)C13	424	0.000067148	3.089631736 Hartree
178	RY(8)C13	425	0.000008621	2.760849470 Hartree
179	RY(9)C13	426	0.000001846	1.724082757 Hartree
180	RY(10)C13	427	0.000000508	2.264968698 Hartree
181	RY(1)N14	428	0.004902282	0.898148733 Hartree
182	RY(2)N14	429	0.001826322	1.271532957 Hartree
183	RY(3)N14	430	0.000485165	1.626780361 Hartree
184	RY(4)N14	431	0.000377964	1.243006123 Hartree
185	RY(5)N14	432	0.000121969	2.487403468 Hartree
186	RY(6)N14	433	0.000053007	1.705175569 Hartree
187	RY(7)N14	434	0.000021251	2.269954044 Hartree
188	RY(8)N14	435	0.000007776	2.303542927 Hartree
189	RY(9)N14	436	0.000005180	2.441122736 Hartree
190	RY(10)N14	437	0.000002025	3.450544781 Hartree
191	RY(1)H15	438	0.001129696	0.586233318 Hartree
192	RY(1)H16	439	0.000884852	0.572888244 Hartree
193	RY(1)H17	440	0.000783859	0.566050554 Hartree
194	RY(1)H18	441	0.000979656	0.605610925 Hartree
195	RY(1)H19	442	0.001129696	0.586233318 Hartree
196	RY(1)H20	443	0.000884852	0.572888244 Hartree

Quote

IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934