WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₇H₇N₃
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-435.105049087 Hartree
Dipole Moment	2.7354 Debye
Server	default (2770150)
CPU time	88 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	4.6455426	0.15495862141
b	0.6028339	0.02010837444
c	0.5353968	0.01785891492

Molecular Orbitals

Display Range		- / 164
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-14.51809 Hartree
2	-	2	-14.42642 Hartree
3	-	2	-14.40656 Hartree
4	-	2	-10.25939 Hartree
5	-	2	-10.21750 Hartree
6	-	2	-10.20588 Hartree
7	-	2	-10.20446 Hartree
8	-	2	-10.20171 Hartree
9	-	2	-10.20114 Hartree
10	-	2	-10.19857 Hartree
11	-	2	-1.07902 Hartree
12	-	2	-0.93253 Hartree
13	-	2	-0.84970 Hartree
14	-	2	-0.78464 Hartree
15	-	2	-0.74291 Hartree
16	-	2	-0.70944 Hartree
17	-	2	-0.61454 Hartree
18	-	2	-0.59456 Hartree
19	-	2	-0.54961 Hartree
20	-	2	-0.51735 Hartree
21	-	2	-0.49334 Hartree
22	-	2	-0.47690 Hartree
23	-	2	-0.46590 Hartree
24	-	2	-0.45528 Hartree
25	-	2	-0.43973 Hartree
26	-	2	-0.43473 Hartree
27	-	2	-0.42202 Hartree
28	-	2	-0.40980 Hartree
29	-	2	-0.35496 Hartree
30	-	2	-0.35245 Hartree
31	-	2	-0.34985 Hartree
32	-	2	-0.29675 Hartree
33	-	2	-0.26163 Hartree
34	-	2	-0.25056 Hartree
35	-	2	-0.24579 Hartree
36	-	0	-0.07012 Hartree
37	-	0	-0.03316 Hartree
38	-	0	-0.01149 Hartree
39	-	0	-0.00826 Hartree
40	-	0	0.08654 Hartree
41	-	0	0.09311 Hartree
42	-	0	0.11400 Hartree
43	-	0	0.12663 Hartree
44	-	0	0.14370 Hartree
45	-	0	0.15134 Hartree
46	-	0	0.16283 Hartree
47	-	0	0.18116 Hartree
48	-	0	0.18387 Hartree
49	-	0	0.20331 Hartree
50	-	0	0.22649 Hartree
51	-	0	0.28617 Hartree
52	-	0	0.28860 Hartree
53	-	0	0.30510 Hartree
54	-	0	0.33047 Hartree
55	-	0	0.43731 Hartree
56	-	0	0.44439 Hartree
57	-	0	0.47689 Hartree
58	-	0	0.51445 Hartree
59	-	0	0.51888 Hartree
60	-	0	0.52820 Hartree
61	-	0	0.55297 Hartree
62	-	0	0.56243 Hartree
63	-	0	0.57072 Hartree
64	-	0	0.58144 Hartree
65	-	0	0.59313 Hartree
66	-	0	0.59637 Hartree
67	-	0	0.60331 Hartree
68	-	0	0.61408 Hartree
69	-	0	0.62583 Hartree
70	-	0	0.64822 Hartree
71	-	0	0.65394 Hartree
72	-	0	0.65429 Hartree
73	-	0	0.66076 Hartree
74	-	0	0.68488 Hartree
75	-	0	0.71885 Hartree
76	-	0	0.73650 Hartree
77	-	0	0.74425 Hartree
78	-	0	0.79884 Hartree
79	-	0	0.79915 Hartree
80	-	0	0.82029 Hartree
81	-	0	0.83365 Hartree
82	-	0	0.84328 Hartree
83	-	0	0.84563 Hartree
84	-	0	0.86448 Hartree
85	-	0	0.89178 Hartree
86	-	0	0.89938 Hartree
87	-	0	0.89998 Hartree
88	-	0	0.91871 Hartree
89	-	0	0.92664 Hartree
90	-	0	0.95267 Hartree
91	-	0	1.01127 Hartree
92	-	0	1.03410 Hartree
93	-	0	1.05734 Hartree
94	-	0	1.09751 Hartree
95	-	0	1.13328 Hartree
96	-	0	1.15519 Hartree
97	-	0	1.17192 Hartree
98	-	0	1.20957 Hartree
99	-	0	1.25214 Hartree
100	-	0	1.28879 Hartree
101	-	0	1.32937 Hartree
102	-	0	1.36574 Hartree
103	-	0	1.38863 Hartree
104	-	0	1.42818 Hartree
105	-	0	1.43232 Hartree
106	-	0	1.46227 Hartree
107	-	0	1.46579 Hartree
108	-	0	1.48276 Hartree
109	-	0	1.48550 Hartree
110	-	0	1.50388 Hartree
111	-	0	1.51874 Hartree
112	-	0	1.52416 Hartree
113	-	0	1.62929 Hartree
114	-	0	1.74795 Hartree
115	-	0	1.76657 Hartree
116	-	0	1.79070 Hartree
117	-	0	1.80396 Hartree
118	-	0	1.81648 Hartree
119	-	0	1.84975 Hartree
120	-	0	1.86998 Hartree
121	-	0	1.89752 Hartree
122	-	0	1.91911 Hartree
123	-	0	1.95660 Hartree
124	-	0	1.96664 Hartree
125	-	0	1.98232 Hartree
126	-	0	2.00711 Hartree
127	-	0	2.04177 Hartree
128	-	0	2.06432 Hartree
129	-	0	2.07879 Hartree
130	-	0	2.11326 Hartree
131	-	0	2.11848 Hartree
132	-	0	2.16706 Hartree
133	-	0	2.18816 Hartree
134	-	0	2.21628 Hartree
135	-	0	2.27304 Hartree
136	-	0	2.29184 Hartree
137	-	0	2.30621 Hartree
138	-	0	2.35579 Hartree
139	-	0	2.35990 Hartree
140	-	0	2.51618 Hartree
141	-	0	2.55584 Hartree
142	-	0	2.56984 Hartree
143	-	0	2.59780 Hartree
144	-	0	2.62913 Hartree
145	-	0	2.66247 Hartree
146	-	0	2.69436 Hartree
147	-	0	2.72123 Hartree
148	-	0	2.75494 Hartree
149	-	0	2.75509 Hartree
150	-	0	2.82908 Hartree
151	-	0	2.93926 Hartree
152	-	0	3.01186 Hartree
153	-	0	3.10301 Hartree
154	-	0	3.32336 Hartree
155	-	0	3.41176 Hartree
156	-	0	3.68054 Hartree
157	-	0	4.02632 Hartree
158	-	0	4.04775 Hartree
159	-	0	4.10163 Hartree
160	-	0	4.10340 Hartree
161	-	0	4.26057 Hartree
162	-	0	4.31838 Hartree
163	-	0	4.41361 Hartree
164	-	0	4.66277 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.27487
2	C	-0.05513
3	C	-0.23672
4	C	-0.22773
5	C	-0.23831
6	C	-0.22425
7	C	-0.23040
8	H	0.25892
9	H	0.24054
10	H	0.23916
11	H	0.24040
12	H	0.23594
13	N	-0.29831
14	N	0.17005
15	N	-0.09781
16	H	0.24926
17	H	0.24926

Natural Atomic Orbitals

Display Range		- / 164
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999167258	-10.135408110 Hartree
2	C1 Val(2S)	1.052598051	-0.280962669 Hartree
3	C1 Ryd(3S)	0.001994842	1.320220216 Hartree
4	C1 Ryd(4S)	0.000024638	4.226611415 Hartree
5	C1 Val(2p)	0.890368258	-0.105337059 Hartree
6	C1 Ryd(3p)	0.002975594	0.585950230 Hartree
7	C1 Val(2p)	1.064119359	-0.111642478 Hartree
8	C1 Ryd(3p)	0.001651781	0.582502174 Hartree
9	C1 Val(2p)	1.256167397	-0.119689694 Hartree
10	C1 Ryd(3p)	0.000584683	0.739412426 Hartree
11	C1 Ryd(3d)	0.000878875	2.124361373 Hartree
12	C1 Ryd(3d)	0.001406778	2.041343989 Hartree
13	C1 Ryd(3d)	0.000903134	1.898176072 Hartree
14	C1 Ryd(3d)	0.001186230	2.220711194 Hartree
15	C1 Ryd(3d)	0.000847271	2.125251605 Hartree
16	C2 Cor(1S)	1.999044653	-10.074487656 Hartree
17	C2 Val(2S)	0.900244702	-0.172297664 Hartree
18	C2 Ryd(3S)	0.000466356	1.015845245 Hartree
19	C2 Ryd(4S)	0.000043250	4.230718057 Hartree
20	C2 Val(2p)	1.095525501	-0.061738375 Hartree
21	C2 Ryd(3p)	0.004729249	0.920129173 Hartree
22	C2 Val(2p)	1.032161646	-0.062661372 Hartree
23	C2 Ryd(3p)	0.004628580	1.171542855 Hartree
24	C2 Val(2p)	1.013613358	-0.110444005 Hartree
25	C2 Ryd(3p)	0.001859447	0.685304936 Hartree
26	C2 Ryd(3d)	0.000615777	2.437749665 Hartree
27	C2 Ryd(3d)	0.000587182	1.907782616 Hartree
28	C2 Ryd(3d)	0.000457830	1.901537725 Hartree
29	C2 Ryd(3d)	0.000779934	2.392750750 Hartree
30	C2 Ryd(3d)	0.000368216	2.285814542 Hartree
31	C3 Cor(1S)	1.999062963	-10.062637309 Hartree
32	C3 Val(2S)	0.965041238	-0.186207287 Hartree
33	C3 Ryd(3S)	0.000521868	1.169895766 Hartree
34	C3 Ryd(4S)	0.000032913	4.048803055 Hartree
35	C3 Val(2p)	1.151704949	-0.058959850 Hartree
36	C3 Ryd(3p)	0.004490361	0.995085094 Hartree
37	C3 Val(2p)	1.094546837	-0.055123299 Hartree
38	C3 Ryd(3p)	0.003688136	0.831663372 Hartree
39	C3 Val(2p)	1.014416169	-0.113398276 Hartree
40	C3 Ryd(3p)	0.000489074	0.622339533 Hartree
41	C3 Ryd(3d)	0.000873794	2.341505844 Hartree
42	C3 Ryd(3d)	0.000327881	1.838777752 Hartree
43	C3 Ryd(3d)	0.000441565	1.881648039 Hartree
44	C3 Ryd(3d)	0.000636906	2.385127903 Hartree
45	C3 Ryd(3d)	0.000443528	2.276393485 Hartree
46	C4 Cor(1S)	1.999152745	-10.064655201 Hartree
47	C4 Val(2S)	0.977409190	-0.193004321 Hartree
48	C4 Ryd(3S)	0.000501261	1.173731272 Hartree
49	C4 Ryd(4S)	0.000027304	4.027898004 Hartree
50	C4 Val(2p)	1.160271337	-0.057515396 Hartree
51	C4 Ryd(3p)	0.004918130	1.000678865 Hartree
52	C4 Val(2p)	1.083022872	-0.047047307 Hartree
53	C4 Ryd(3p)	0.004378082	0.791615174 Hartree
54	C4 Val(2p)	0.994730241	-0.109002822 Hartree
55	C4 Ryd(3p)	0.000562067	0.618425450 Hartree
56	C4 Ryd(3d)	0.000829790	2.336220075 Hartree
57	C4 Ryd(3d)	0.000330900	1.817204620 Hartree
58	C4 Ryd(3d)	0.000466331	1.886983016 Hartree
59	C4 Ryd(3d)	0.000690343	2.351897441 Hartree
60	C4 Ryd(3d)	0.000441927	2.249274988 Hartree
61	C5 Cor(1S)	1.999149512	-10.061536748 Hartree
62	C5 Val(2S)	0.979692688	-0.192349400 Hartree
63	C5 Ryd(3S)	0.000464658	1.156758406 Hartree
64	C5 Ryd(4S)	0.000029096	4.044669972 Hartree
65	C5 Val(2p)	1.054051510	-0.043062924 Hartree
66	C5 Ryd(3p)	0.004075410	0.689831695 Hartree
67	C5 Val(2p)	1.192886955	-0.058659784 Hartree
68	C5 Ryd(3p)	0.004923486	1.105163907 Hartree
69	C5 Val(2p)	0.999672683	-0.107234287 Hartree
70	C5 Ryd(3p)	0.000628341	0.621840120 Hartree
71	C5 Ryd(3d)	0.000604834	2.360525022 Hartree
72	C5 Ryd(3d)	0.000494560	1.922379259 Hartree
73	C5 Ryd(3d)	0.000273538	1.785456005 Hartree
74	C5 Ryd(3d)	0.000924656	2.331821344 Hartree
75	C5 Ryd(3d)	0.000438620	2.249226701 Hartree
76	C6 Cor(1S)	1.999149754	-10.061490225 Hartree
77	C6 Val(2S)	0.978140888	-0.189807894 Hartree
78	C6 Ryd(3S)	0.000509762	1.192032792 Hartree
79	C6 Ryd(4S)	0.000029905	4.029146461 Hartree
80	C6 Val(2p)	1.158401140	-0.054465098 Hartree
81	C6 Ryd(3p)	0.004881910	1.005691263 Hartree
82	C6 Val(2p)	1.086408240	-0.043351837 Hartree
83	C6 Ryd(3p)	0.004397047	0.795169019 Hartree
84	C6 Val(2p)	0.989024034	-0.106306345 Hartree
85	C6 Ryd(3p)	0.000547954	0.621911264 Hartree
86	C6 Ryd(3d)	0.000846518	2.338853811 Hartree
87	C6 Ryd(3d)	0.000332837	1.819688637 Hartree
88	C6 Ryd(3d)	0.000448988	1.889523311 Hartree
89	C6 Ryd(3d)	0.000689551	2.358105179 Hartree
90	C6 Ryd(3d)	0.000437895	2.263242129 Hartree
91	C7 Cor(1S)	1.999072749	-10.054584721 Hartree
92	C7 Val(2S)	0.969525663	-0.180108698 Hartree
93	C7 Ryd(3S)	0.000542280	1.149414106 Hartree
94	C7 Ryd(4S)	0.000034017	4.084435171 Hartree
95	C7 Val(2p)	1.165626542	-0.053431229 Hartree
96	C7 Ryd(3p)	0.004572676	1.007837889 Hartree
97	C7 Val(2p)	1.093353032	-0.047562266 Hartree
98	C7 Ryd(3p)	0.003825385	0.925512342 Hartree
99	C7 Val(2p)	0.990678561	-0.105659812 Hartree
100	C7 Ryd(3p)	0.000464705	0.631376215 Hartree
101	C7 Ryd(3d)	0.000834003	2.352310819 Hartree
102	C7 Ryd(3d)	0.000344520	1.843161633 Hartree
103	C7 Ryd(3d)	0.000435486	1.888547231 Hartree
104	C7 Ryd(3d)	0.000658943	2.420601079 Hartree
105	C7 Ryd(3d)	0.000435353	2.280821373 Hartree
106	H8 Val(1S)	0.740150286	0.105760457 Hartree
107	H8 Ryd(2S)	0.000930208	0.626672094 Hartree
108	H9 Val(1S)	0.758690026	0.091916254 Hartree
109	H9 Ryd(2S)	0.000769343	0.562975710 Hartree
110	H10 Val(1S)	0.760079716	0.090542536 Hartree
111	H10 Ryd(2S)	0.000756998	0.562274835 Hartree
112	H11 Val(1S)	0.758834955	0.088530517 Hartree
113	H11 Ryd(2S)	0.000763730	0.559610664 Hartree
114	H12 Val(1S)	0.763104646	0.078640737 Hartree
115	H12 Ryd(2S)	0.000959264	0.558566669 Hartree
116	N13 Cor(1S)	1.999430724	-14.261804735 Hartree
117	N13 Val(2S)	1.413413847	-0.556375160 Hartree
118	N13 Ryd(3S)	0.003727743	1.357969421 Hartree
119	N13 Ryd(4S)	0.000031760	3.699959682 Hartree
120	N13 Val(2p)	1.330961804	-0.215895995 Hartree
121	N13 Ryd(3p)	0.003373001	0.885943472 Hartree
122	N13 Val(2p)	1.109904025	-0.178008977 Hartree
123	N13 Ryd(3p)	0.003442275	1.032265513 Hartree
124	N13 Val(2p)	1.422450484	-0.229721742 Hartree
125	N13 Ryd(3p)	0.004122831	0.806896003 Hartree
126	N13 Ryd(3d)	0.002023907	2.168836733 Hartree
127	N13 Ryd(3d)	0.000456218	1.861861149 Hartree
128	N13 Ryd(3d)	0.002484347	1.961014359 Hartree
129	N13 Ryd(3d)	0.001557901	2.525636693 Hartree
130	N13 Ryd(3d)	0.000929834	2.231515192 Hartree
131	N14 Cor(1S)	1.999634669	-14.383053978 Hartree
132	N14 Val(2S)	1.155823923	-0.544173942 Hartree
133	N14 Ryd(3S)	0.000929992	1.199199109 Hartree
134	N14 Ryd(4S)	0.000219761	3.266792697 Hartree
135	N14 Val(2p)	1.247347492	-0.287016653 Hartree
136	N14 Ryd(3p)	0.003295698	0.780865887 Hartree
137	N14 Val(2p)	1.161341912	-0.252168558 Hartree
138	N14 Ryd(3p)	0.009120672	1.141143242 Hartree
139	N14 Val(2p)	1.241930891	-0.284038380 Hartree
140	N14 Ryd(3p)	0.000305670	0.726848394 Hartree
141	N14 Ryd(3d)	0.002947866	2.206752611 Hartree
142	N14 Ryd(3d)	0.000212689	1.665437550 Hartree
143	N14 Ryd(3d)	0.005229413	2.071332916 Hartree
144	N14 Ryd(3d)	0.001326866	2.623454089 Hartree
145	N14 Ryd(3d)	0.000287080	2.028041502 Hartree
146	N15 Cor(1S)	1.999746867	-14.263150002 Hartree
147	N15 Val(2S)	1.718914398	-0.661139872 Hartree
148	N15 Ryd(3S)	0.005248858	1.183411354 Hartree
149	N15 Ryd(4S)	0.000010416	3.353047079 Hartree
150	N15 Val(2p)	1.000036359	-0.197425246 Hartree
151	N15 Ryd(3p)	0.001179566	0.727262712 Hartree
152	N15 Val(2p)	1.049079595	-0.143928445 Hartree
153	N15 Ryd(3p)	0.001554817	0.638689265 Hartree
154	N15 Val(2p)	1.312259938	-0.210341037 Hartree
155	N15 Ryd(3p)	0.002517647	0.729378013 Hartree
156	N15 Ryd(3d)	0.002617239	2.053115738 Hartree
157	N15 Ryd(3d)	0.000102938	1.734601129 Hartree
158	N15 Ryd(3d)	0.002767666	1.990406862 Hartree
159	N15 Ryd(3d)	0.001376684	2.259825669 Hartree
160	N15 Ryd(3d)	0.000395357	1.917874072 Hartree
161	H16 Val(1S)	0.748715522	0.066808770 Hartree
162	H16 Ryd(2S)	0.002022364	0.609109345 Hartree
163	H17 Val(1S)	0.748715522	0.066808770 Hartree
164	H17 Ryd(2S)	0.002022364	0.609109345 Hartree

Natural Hybrid Orbitals

Display Range		- / 164
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(28.53%)p2.50(71.43%)d0.00(0.05%)	1.010082956	-0.128566561 Hartree
2	BD(1)C2(C1) 2s(29.97%)p2.34(69.99%)d0.00(0.04%)	0.990221934	-0.124408443 Hartree
3	BD(1)C1(N13) 1s(21.30%)p3.69(78.56%)d0.01(0.14%)	0.767476680	-0.128678699 Hartree
4	BD(1)N13(C1) 13s(26.67%)p2.75(73.25%)d0.00(0.08%)	1.181523232	-0.294825283 Hartree
5	BD(1)C1(H16) 1s(25.13%)p2.98(74.80%)d0.00(0.07%)	1.245070520	-0.169550419 Hartree
6	BD(1)H16(C1) 16s(100.00%)	0.748699178	0.069552217 Hartree
7	BD(1)C1(H17) 1s(25.13%)p2.98(74.80%)d0.00(0.07%)	1.245070520	-0.169550419 Hartree
8	BD(1)H17(C1) 17s(100.00%)	0.748699178	0.069552217 Hartree
9	BD(1)C2(C3) 2s(35.28%)p1.83(64.69%)d0.00(0.04%)	1.017473373	-0.084177155 Hartree
10	BD(1)C3(C2) 3s(34.68%)p1.88(65.28%)d0.00(0.04%)	0.977770890	-0.061915614 Hartree
11	BD(1)C2(C7) 2s(34.72%)p1.88(65.25%)d0.00(0.03%)	1.021610069	-0.081552912 Hartree
12	BD(1)C7(C2) 7s(34.28%)p1.92(65.68%)d0.00(0.04%)	0.976447178	-0.056373918 Hartree
13	BD(2)C2(C7) 2s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.013681063	-0.110503016 Hartree
14	BD(2)C7(C2) 7s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.990913839	-0.105265570 Hartree
15	BD(1)C3(C4) 3s(35.28%)p1.83(64.68%)d0.00(0.04%)	1.005040725	-0.073142578 Hartree
16	BD(1)C4(C3) 4s(34.72%)p1.88(65.24%)d0.00(0.04%)	0.988428482	-0.065593174 Hartree
17	BD(2)C3(C4) 3s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.014669615	-0.113621305 Hartree
18	BD(2)C4(C3) 4s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.995110299	-0.109586974 Hartree
19	BD(1)C3(H12) 3s(29.99%)p2.33(69.96%)d0.00(0.06%)	1.231837678	-0.149677934 Hartree
20	BD(1)H12(C3) 12s(100.00%)	0.763102707	0.079486922 Hartree
21	BD(1)C4(C5) 4s(34.95%)p1.86(65.01%)d0.00(0.04%)	1.000667749	-0.069398795 Hartree
22	BD(1)C5(C4) 5s(34.80%)p1.87(65.16%)d0.00(0.04%)	0.996215298	-0.067108495 Hartree
23	BD(1)C4(H11) 4s(30.29%)p2.30(69.65%)d0.00(0.06%)	1.235605005	-0.145314744 Hartree
24	BD(1)H11(C4) 11s(100.00%)	0.758833865	0.089175186 Hartree
25	BD(1)C5(C6) 5s(34.90%)p1.86(65.06%)d0.00(0.04%)	0.999422972	-0.067046613 Hartree
26	BD(1)C6(C5) 6s(34.75%)p1.88(65.21%)d0.00(0.04%)	0.997988309	-0.066473761 Hartree
27	BD(2)C5(C6) 5s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.000108046	-0.108031799 Hartree
28	BD(2)C6(C5) 6s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.989420605	-0.106979418 Hartree
29	BD(1)C5(H10) 5s(30.26%)p2.30(69.68%)d0.00(0.06%)	1.234982076	-0.142584769 Hartree
30	BD(1)H10(C5) 10s(100.00%)	0.760078589	0.091197948 Hartree
31	BD(1)C6(C7) 6s(34.88%)p1.87(65.08%)d0.00(0.04%)	0.992796712	-0.061285722 Hartree
32	BD(1)C7(C6) 7s(34.83%)p1.87(65.13%)d0.00(0.04%)	1.001900853	-0.064431632 Hartree
33	BD(1)C6(H9) 6s(30.33%)p2.29(69.61%)d0.00(0.06%)	1.236154675	-0.142640538 Hartree
34	BD(1)H9(C6) 9s(100.00%)	0.758688831	0.092591026 Hartree
35	BD(1)C7(H8) 7s(30.86%)p2.24(69.09%)d0.00(0.05%)	1.253531253	-0.144555537 Hartree
36	BD(1)H8(C7) 8s(100.00%)	0.740146555	0.106975872 Hartree
37	BD(1)N13(N14) 13s(25.77%)p2.87(74.08%)d0.01(0.15%)	0.894712775	-0.196431221 Hartree
38	BD(1)N14(N13) 14s(49.64%)p1.01(50.32%)d0.00(0.04%)	1.129973896	-0.373692780 Hartree
39	BD(1)N14(N15) 14s(45.83%)p1.18(54.13%)d0.00(0.04%)	1.195301852	-0.404308394 Hartree
40	BD(1)N15(N14) 15s(21.14%)p3.72(78.68%)d0.01(0.18%)	0.849855032	-0.144062728 Hartree
41	BD(2)N14(N15) 14s(0.00%)p1.00(99.86%)d0.00(0.14%)	1.240271549	-0.281564001 Hartree
42	BD(2)N15(N14) 15s(0.00%)p1.00(99.74%)d0.00(0.26%)	1.314535784	-0.207921688 Hartree
43	BD(3)N14(N15) 14s(4.44%)p21.52(95.48%)d0.02(0.08%)	1.241428545	-0.298970039 Hartree
44	BD(3)N15(N14) 15s(1.19%)p82.93(98.51%)d0.26(0.31%)	0.956882276	-0.188119352 Hartree
45	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999145468	-10.134952399 Hartree
46	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999042931	-10.074722825 Hartree
47	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999066098	-10.062982870 Hartree
48	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999155447	-10.064968374 Hartree
49	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999151977	-10.061888736 Hartree
50	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999152453	-10.061810942 Hartree
51	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999075326	-10.054960065 Hartree
52	CR(1)N13 s(100.00%)p0.00(0.00%)	1.999423282	-14.262007439 Hartree
53	CR(1)N14 s(100.00%)p0.00(0.00%)	1.999635848	-14.383357393 Hartree
54	CR(1)N15 s(100.00%)p0.00(0.00%)	1.999744422	-14.264476462 Hartree
55	LP(1)N13 s(47.69%)p1.10(52.22%)d0.00(0.09%)	1.787032549	-0.442182343 Hartree
56	LP(2)N13 s(0.00%)p1.00(99.83%)d0.00(0.17%)	1.424963706	-0.229622940 Hartree
57	LP(1)N15 s(78.10%)p0.28(21.89%)d0.00(0.01%)	1.971276134	-0.640211945 Hartree
58	RY*(1)C1 s(17.85%)p4.22(75.31%)d0.38(6.85%)	0.003340491	0.821783904 Hartree
59	RY*(2)C1 s(21.47%)p2.83(60.75%)d0.83(17.78%)	0.001660328	1.003945040 Hartree
60	RY*(3)C1 s(26.14%)p2.14(55.90%)d0.69(17.96%)	0.001094071	1.085892467 Hartree
61	RY*(4)C1 s(0.00%)p1.00(26.35%)d2.79(73.65%)	0.001088050	1.754614303 Hartree
62	RY*(5)C1 s(0.00%)p1.00(16.72%)d4.98(83.28%)	0.000644758	1.696485811 Hartree
63	RY*(6)C1 s(0.00%)p1.00(57.01%)d0.75(42.99%)	0.000075168	1.223094937 Hartree
64	RY*(7)C1 s(29.72%)p0.01(0.19%)d2.36(70.08%)	0.000068694	1.950880483 Hartree
65	RY*(8)C1 s(7.55%)p0.97(7.34%)d11.27(85.11%)	0.000037886	2.041283243 Hartree
66	RY*(9)C1 s(96.91%)p0.01(0.78%)d0.02(2.31%)	0.000006097	4.144140034 Hartree
67	RY*(10)C1 s(0.27%)p0.22(0.06%)d99.99(99.67%)	0.000012462	2.120678960 Hartree
68	RY*(1)C2 s(3.22%)p28.34(91.16%)d1.75(5.62%)	0.005136039	1.253299994 Hartree
69	RY*(2)C2 s(0.70%)p99.99(95.74%)d5.10(3.56%)	0.004557619	1.014384776 Hartree
70	RY*(3)C2 s(0.00%)p1.00(88.26%)d0.13(11.74%)	0.002042764	0.820732313 Hartree
71	RY*(4)C2 s(0.00%)p1.00(1.28%)d76.91(98.72%)	0.000678802	1.891842793 Hartree
72	RY*(5)C2 s(91.19%)p0.02(2.01%)d0.07(6.79%)	0.000283531	1.127900620 Hartree
73	RY*(6)C2 s(2.32%)p1.28(2.97%)d40.85(94.71%)	0.000141114	2.362494356 Hartree
74	RY*(7)C2 s(0.00%)p1.00(10.49%)d8.53(89.51%)	0.000115188	1.782109181 Hartree
75	RY*(8)C2 s(8.05%)p0.97(7.79%)d10.45(84.16%)	0.000080882	2.289160377 Hartree
76	RY*(9)C2 s(61.72%)p0.00(0.18%)d0.62(38.10%)	0.000047370	3.518223999 Hartree
77	RY*(10)C2 s(32.84%)p0.01(0.22%)d2.04(66.94%)	0.000013002	2.882762432 Hartree
78	RY*(1)C3 s(0.05%)p99.99(93.04%)d99.99(6.92%)	0.004597915	1.248849583 Hartree
79	RY*(2)C3 s(0.31%)p99.99(96.95%)d8.90(2.74%)	0.002344412	0.755127602 Hartree
80	RY*(3)C3 s(0.00%)p1.00(8.89%)d10.25(91.11%)	0.000616932	1.805982329 Hartree
81	RY*(4)C3 s(0.00%)p1.00(80.64%)d0.24(19.36%)	0.000386731	0.831972897 Hartree
82	RY*(5)C3 s(97.21%)p0.00(0.39%)d0.02(2.39%)	0.000237874	1.089868863 Hartree
83	RY*(6)C3 s(2.14%)p1.20(2.57%)d44.61(95.30%)	0.000075999	2.362856979 Hartree
84	RY*(7)C3 s(58.40%)p0.01(0.76%)d0.70(40.84%)	0.000038806	3.323284343 Hartree
85	RY*(8)C3 s(3.09%)p1.97(6.10%)d29.38(90.81%)	0.000026151	2.279638754 Hartree
86	RY*(9)C3 s(0.00%)p1.00(10.51%)d8.52(89.49%)	0.000001410	1.705033128 Hartree
87	RY*(10)C3 s(38.86%)p0.01(0.29%)d1.57(60.86%)	0.000006946	2.973639647 Hartree
88	RY*(1)C4 s(0.31%)p99.99(92.75%)d22.38(6.94%)	0.004703952	1.242783497 Hartree
89	RY*(2)C4 s(0.13%)p99.99(98.26%)d12.80(1.61%)	0.002720906	0.709476498 Hartree
90	RY*(3)C4 s(0.00%)p1.00(3.90%)d24.65(96.10%)	0.000635022	1.868919123 Hartree
91	RY*(4)C4 s(0.00%)p1.00(84.14%)d0.19(15.86%)	0.000343624	0.782759178 Hartree
92	RY*(5)C4 s(95.97%)p0.00(0.10%)d0.04(3.94%)	0.000215804	1.102903856 Hartree
93	RY*(6)C4 s(0.39%)p4.32(1.69%)d99.99(97.92%)	0.000087740	2.318411462 Hartree
94	RY*(7)C4 s(52.59%)p0.01(0.34%)d0.89(47.07%)	0.000041774	3.362589809 Hartree
95	RY*(8)C4 s(7.09%)p0.98(6.95%)d12.12(85.96%)	0.000010954	2.133914478 Hartree
96	RY*(9)C4 s(0.00%)p1.00(12.00%)d7.34(88.00%)	0.000000594	1.671518937 Hartree
97	RY*(10)C4 s(43.57%)p0.00(0.01%)d1.29(56.42%)	0.000005170	3.044289084 Hartree
98	RY*(1)C5 s(0.43%)p99.99(92.29%)d17.08(7.29%)	0.004608177	1.251030482 Hartree
99	RY*(2)C5 s(0.00%)p1.00(98.32%)d0.02(1.68%)	0.002524789	0.711547605 Hartree
100	RY*(3)C5 s(0.00%)p1.00(0.23%)d99.99(99.77%)	0.000580710	1.919053264 Hartree
101	RY*(4)C5 s(0.00%)p1.00(89.04%)d0.12(10.96%)	0.000380063	0.723777759 Hartree
102	RY*(5)C5 s(94.60%)p0.00(0.04%)d0.06(5.36%)	0.000186362	1.074551359 Hartree
103	RY*(6)C5 s(0.05%)p36.34(1.72%)d99.99(98.23%)	0.000091849	2.324819624 Hartree
104	RY*(7)C5 s(57.51%)p0.00(0.10%)d0.74(42.39%)	0.000041646	3.455498307 Hartree
105	RY*(8)C5 s(10.83%)p0.66(7.16%)d7.57(82.01%)	0.000010916	2.198188337 Hartree
106	RY*(9)C5 s(0.00%)p1.00(10.77%)d8.29(89.23%)	0.000000303	1.687641873 Hartree
107	RY*(10)C5 s(36.63%)p0.01(0.46%)d1.72(62.92%)	0.000005363	2.905381088 Hartree
108	RY*(1)C6 s(0.40%)p99.99(92.61%)d17.28(6.99%)	0.004752725	1.250217787 Hartree
109	RY*(2)C6 s(0.09%)p99.99(98.40%)d17.08(1.51%)	0.002669200	0.711671116 Hartree
110	RY*(3)C6 s(0.00%)p1.00(0.01%)d99.99(99.99%)	0.000594357	1.923585506 Hartree
111	RY*(4)C6 s(0.00%)p1.00(88.17%)d0.13(11.83%)	0.000337916	0.732306632 Hartree
112	RY*(5)C6 s(95.47%)p0.00(0.10%)d0.05(4.43%)	0.000227049	1.116523385 Hartree
113	RY*(6)C6 s(0.31%)p5.08(1.58%)d99.99(98.11%)	0.000093568	2.331878338 Hartree
114	RY*(7)C6 s(58.64%)p0.00(0.29%)d0.70(41.07%)	0.000041500	3.481057036 Hartree
115	RY*(8)C6 s(7.36%)p0.96(7.10%)d11.62(85.54%)	0.000010876	2.127079621 Hartree
116	RY*(9)C6 s(0.00%)p1.00(11.85%)d7.44(88.15%)	0.000000935	1.675904148 Hartree
117	RY*(10)C6 s(37.76%)p0.00(0.02%)d1.65(62.21%)	0.000005541	2.946909281 Hartree
118	RY*(1)C7 s(0.02%)p99.99(93.22%)d99.99(6.77%)	0.004460625	1.264796753 Hartree
119	RY*(2)C7 s(0.35%)p99.99(97.45%)d6.39(2.21%)	0.002671821	0.830214024 Hartree
120	RY*(3)C7 s(0.00%)p1.00(14.14%)d6.07(85.86%)	0.000600173	1.741488399 Hartree
121	RY*(4)C7 s(0.00%)p1.00(77.60%)d0.29(22.40%)	0.000403255	0.889034853 Hartree
122	RY*(5)C7 s(93.25%)p0.01(0.90%)d0.06(5.85%)	0.000223143	1.112969396 Hartree
123	RY*(6)C7 s(3.99%)p0.42(1.70%)d23.62(94.31%)	0.000092254	2.317438354 Hartree
124	RY*(7)C7 s(65.59%)p0.00(0.09%)d0.52(34.32%)	0.000039328	3.578022615 Hartree
125	RY*(8)C7 s(2.14%)p3.14(6.73%)d42.55(91.12%)	0.000031306	2.196615589 Hartree
126	RY*(9)C7 s(0.00%)p1.00(8.30%)d11.05(91.70%)	0.000006006	1.732167585 Hartree
127	RY*(10)C7 s(34.70%)p0.00(0.02%)d1.88(65.28%)	0.000007556	2.905510287 Hartree
128	RY*(1)H8 s(100.00%)	0.000933939	0.625456678 Hartree
129	RY*(1)H9 s(100.00%)	0.000770538	0.562300938 Hartree
130	RY*(1)H10 s(100.00%)	0.000758126	0.561619423 Hartree
131	RY*(1)H11 s(100.00%)	0.000764821	0.558965995 Hartree
132	RY*(1)H12 s(100.00%)	0.000961203	0.557720485 Hartree
133	RY*(1)N13 s(0.00%)p1.00(98.49%)d0.02(1.51%)	0.004161315	0.804219143 Hartree
134	RY*(2)N13 s(24.24%)p2.77(67.14%)d0.36(8.62%)	0.003952166	0.992818839 Hartree
135	RY*(3)N13 s(0.71%)p99.99(91.95%)d10.39(7.35%)	0.001409038	1.147502745 Hartree
136	RY*(4)N13 s(72.10%)p0.25(18.09%)d0.14(9.80%)	0.000468871	1.536765473 Hartree
137	RY*(5)N13 s(0.00%)p1.00(0.05%)d99.99(99.95%)	0.000374097	1.967195844 Hartree
138	RY*(6)N13 s(4.47%)p3.91(17.47%)d17.48(78.07%)	0.000137583	1.991334773 Hartree
139	RY*(7)N13 s(1.45%)p3.22(4.68%)d64.68(93.87%)	0.000110367	2.480021911 Hartree
140	RY*(8)N13 s(96.46%)p0.00(0.39%)d0.03(3.14%)	0.000013304	3.658637259 Hartree
141	RY*(9)N13 s(0.00%)p1.00(1.64%)d59.92(98.36%)	0.000014763	1.858257723 Hartree
142	RY*(10)N13 s(0.44%)p1.66(0.73%)d99.99(98.83%)	0.000013653	2.078407124 Hartree
143	RY*(1)N14 s(0.23%)p99.99(85.89%)d60.58(13.88%)	0.008983926	1.293660653 Hartree
144	RY*(2)N14 s(0.00%)p1.00(3.13%)d30.92(96.87%)	0.007337106	2.038177103 Hartree
145	RY*(3)N14 s(3.20%)p17.96(57.43%)d12.32(39.37%)	0.005158475	1.348031374 Hartree
146	RY*(4)N14 s(49.25%)p0.35(17.22%)d0.68(33.53%)	0.001575440	1.818018035 Hartree
147	RY*(5)N14 s(53.40%)p0.11(6.12%)d0.76(40.48%)	0.000133864	3.223539312 Hartree
148	RY*(6)N14 s(51.59%)p0.60(30.85%)d0.34(17.57%)	0.000063450	1.250367409 Hartree
149	RY*(7)N14 s(0.00%)p1.00(85.99%)d0.16(14.01%)	0.000066771	0.873306481 Hartree
150	RY*(8)N14 s(41.21%)p0.06(2.37%)d1.37(56.43%)	0.000019963	2.610267985 Hartree
151	RY*(9)N14 s(0.00%)p1.00(11.03%)d8.07(88.97%)	0.000003239	1.549660898 Hartree
152	RY*(10)N14 s(1.22%)p0.16(0.20%)d81.02(98.59%)	0.000000670	1.696279844 Hartree
153	RY*(1)N15 s(0.00%)p1.00(94.40%)d0.06(5.60%)	0.003110173	0.775657214 Hartree
154	RY*(2)N15 s(4.70%)p19.30(90.77%)d0.96(4.53%)	0.001542308	0.775255103 Hartree
155	RY*(3)N15 s(48.15%)p1.06(51.00%)d0.02(0.85%)	0.000810658	0.924773442 Hartree
156	RY*(4)N15 s(37.01%)p1.11(40.92%)d0.60(22.07%)	0.000039723	1.313819567 Hartree
157	RY*(5)N15 s(97.82%)p0.02(1.75%)d0.00(0.42%)	0.000006371	3.329026209 Hartree
158	RY*(6)N15 s(0.07%)p72.99(5.24%)d99.99(94.69%)	0.000002172	2.003307005 Hartree
159	RY*(7)N15 s(0.00%)p1.00(0.19%)d99.99(99.81%)	0.000000005	1.733522553 Hartree
160	RY*(8)N15 s(0.00%)p1.00(5.67%)d16.63(94.33%)	0.000002227	1.942786888 Hartree
161	RY*(9)N15 s(9.38%)p0.93(8.71%)d8.73(81.91%)	0.000000593	1.964932468 Hartree
162	RY*(10)N15 s(2.44%)p1.03(2.52%)d39.00(95.04%)	0.000000466	1.793339018 Hartree
163	RY*(1)H16 s(100.00%)	0.002038707	0.606365898 Hartree
164	RY*(1)H17 s(100.00%)	0.002038707	0.606365898 Hartree

Natural Bond Orbitals

Display Range		- / 164
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	8215, 8216	1.978748013	-0.627057048 Hartree
2	BD(1)C1-N13	8217, 8218	1.925611005	-0.687632108 Hartree
3	BD(1)C1-H16	8219, 8220	1.975663004	-0.538226589 Hartree
4	BD(1)C1-H17	8221, 8222	1.975663004	-0.538226589 Hartree
5	BD(1)C2-C3	8223, 8224	1.976856872	-0.684928979 Hartree
6	BD(1)C2-C7	8225, 8226	1.977708887	-0.679045099 Hartree
7	BD(2)C2-C7	8227, 8228	1.660051435	-0.243112666 Hartree
8	BD(1)C3-C4	8229, 8230	1.980960816	-0.676607693 Hartree
9	BD(2)C3-C4	8231, 8232	1.676220901	-0.245100866 Hartree
10	BD(1)C3-H12	8233, 8234	1.983821017	-0.528636164 Hartree
11	BD(1)C4-C5	8235, 8236	1.983406155	-0.675509326 Hartree
12	BD(1)C4-H11	8237, 8238	1.984385132	-0.524711452 Hartree
13	BD(1)C5-C6	8239, 8240	1.983622148	-0.673910059 Hartree
14	BD(2)C5-C6	8241, 8242	1.663593267	-0.241030054 Hartree
15	BD(1)C5-H10	8243, 8244	1.984591412	-0.522246590 Hartree
16	BD(1)C6-C7	8245, 8246	1.981447321	-0.672513377 Hartree
17	BD(1)C6-H9	8247, 8248	1.984560398	-0.521767264 Hartree
18	BD(1)C7-H8	8249, 8250	1.980718314	-0.516359748 Hartree
19	BD(1)N13-N14	8251, 8252	1.995475387	-1.034090428 Hartree
20	BD(1)N14-N15	8253, 8254	1.998467885	-0.975683200 Hartree
21	BD(2)N14-N15	8255, 8256	1.996189103	-0.404994798 Hartree
22	BD(3)N14-N15	8257, 8258	1.984815018	-0.452678908 Hartree
23	CR(1)C1	8259	1.999145468	-10.134952399 Hartree
24	CR(1)C2	8260	1.999042931	-10.074722825 Hartree
25	CR(1)C3	8261	1.999066098	-10.062982870 Hartree
26	CR(1)C4	8262	1.999155447	-10.064968374 Hartree
27	CR(1)C5	8263	1.999151977	-10.061888736 Hartree
28	CR(1)C6	8264	1.999152453	-10.061810942 Hartree
29	CR(1)C7	8265	1.999075326	-10.054960065 Hartree
30	CR(1)N13	8266	1.999423282	-14.262007439 Hartree
31	CR(1)N14	8267	1.999635848	-14.383357393 Hartree
32	CR(1)N15	8268	1.999744421	-14.264476455 Hartree
33	LP(1)N13	8269	1.787032548	-0.442182342 Hartree
34	LP(2)N13	8270	1.424963706	-0.229622940 Hartree
35	LP(1)N15	8271	1.971276133	-0.640211945 Hartree
36	RY*(1)C1	8272	0.003340491	0.821783904 Hartree
37	RY*(2)C1	8273	0.001660328	1.003945040 Hartree
38	RY*(3)C1	8274	0.001094071	1.085892467 Hartree
39	RY*(4)C1	8275	0.001088050	1.754614303 Hartree
40	RY*(5)C1	8276	0.000644758	1.696485811 Hartree
41	RY*(6)C1	8277	0.000075168	1.223094937 Hartree
42	RY*(7)C1	8278	0.000068694	1.950880483 Hartree
43	RY*(8)C1	8279	0.000037886	2.041283243 Hartree
44	RY*(9)C1	8280	0.000006097	4.144140034 Hartree
45	RY*(10)C1	8281	0.000012462	2.120678960 Hartree
46	RY*(1)C2	8282	0.005136039	1.253299994 Hartree
47	RY*(2)C2	8283	0.004557619	1.014384776 Hartree
48	RY*(3)C2	8284	0.002042764	0.820732313 Hartree
49	RY*(4)C2	8285	0.000678802	1.891842793 Hartree
50	RY*(5)C2	8286	0.000283531	1.127900620 Hartree
51	RY*(6)C2	8287	0.000141114	2.362494356 Hartree
52	RY*(7)C2	8288	0.000115188	1.782109181 Hartree
53	RY*(8)C2	8289	0.000080882	2.289160377 Hartree
54	RY*(9)C2	8290	0.000047370	3.518223999 Hartree
55	RY*(10)C2	8291	0.000013002	2.882762432 Hartree
56	RY*(1)C3	8292	0.004597915	1.248849583 Hartree
57	RY*(2)C3	8293	0.002344412	0.755127602 Hartree
58	RY*(3)C3	8294	0.000616932	1.805982329 Hartree
59	RY*(4)C3	8295	0.000386731	0.831972897 Hartree
60	RY*(5)C3	8296	0.000237874	1.089868863 Hartree
61	RY*(6)C3	8297	0.000075999	2.362856979 Hartree
62	RY*(7)C3	8298	0.000038806	3.323284343 Hartree
63	RY*(8)C3	8299	0.000026151	2.279638754 Hartree
64	RY*(9)C3	8300	0.000001410	1.705033128 Hartree
65	RY*(10)C3	8301	0.000006946	2.973639647 Hartree
66	RY*(1)C4	8302	0.004703952	1.242783497 Hartree
67	RY*(2)C4	8303	0.002720906	0.709476498 Hartree
68	RY*(3)C4	8304	0.000635022	1.868919123 Hartree
69	RY*(4)C4	8305	0.000343624	0.782759178 Hartree
70	RY*(5)C4	8306	0.000215804	1.102903856 Hartree
71	RY*(6)C4	8307	0.000087740	2.318411462 Hartree
72	RY*(7)C4	8308	0.000041774	3.362589809 Hartree
73	RY*(8)C4	8309	0.000010954	2.133914478 Hartree
74	RY*(9)C4	8310	0.000000594	1.671518937 Hartree
75	RY*(10)C4	8311	0.000005170	3.044289084 Hartree
76	RY*(1)C5	8312	0.004608177	1.251030482 Hartree
77	RY*(2)C5	8313	0.002524789	0.711547605 Hartree
78	RY*(3)C5	8314	0.000580710	1.919053264 Hartree
79	RY*(4)C5	8315	0.000380063	0.723777759 Hartree
80	RY*(5)C5	8316	0.000186362	1.074551359 Hartree
81	RY*(6)C5	8317	0.000091849	2.324819624 Hartree
82	RY*(7)C5	8318	0.000041646	3.455498307 Hartree
83	RY*(8)C5	8319	0.000010916	2.198188337 Hartree
84	RY*(9)C5	8320	0.000000303	1.687641873 Hartree
85	RY*(10)C5	8321	0.000005363	2.905381088 Hartree
86	RY*(1)C6	8322	0.004752725	1.250217787 Hartree
87	RY*(2)C6	8323	0.002669200	0.711671116 Hartree
88	RY*(3)C6	8324	0.000594357	1.923585506 Hartree
89	RY*(4)C6	8325	0.000337916	0.732306632 Hartree
90	RY*(5)C6	8326	0.000227049	1.116523385 Hartree
91	RY*(6)C6	8327	0.000093568	2.331878338 Hartree
92	RY*(7)C6	8328	0.000041500	3.481057036 Hartree
93	RY*(8)C6	8329	0.000010876	2.127079621 Hartree
94	RY*(9)C6	8330	0.000000935	1.675904148 Hartree
95	RY*(10)C6	8331	0.000005541	2.946909281 Hartree
96	RY*(1)C7	8332	0.004460625	1.264796753 Hartree
97	RY*(2)C7	8333	0.002671821	0.830214024 Hartree
98	RY*(3)C7	8334	0.000600173	1.741488399 Hartree
99	RY*(4)C7	8335	0.000403255	0.889034853 Hartree
100	RY*(5)C7	8336	0.000223143	1.112969396 Hartree
101	RY*(6)C7	8337	0.000092254	2.317438354 Hartree
102	RY*(7)C7	8338	0.000039328	3.578022615 Hartree
103	RY*(8)C7	8339	0.000031306	2.196615589 Hartree
104	RY*(9)C7	8340	0.000006006	1.732167585 Hartree
105	RY*(10)C7	8341	0.000007556	2.905510287 Hartree
106	RY*(1)H8	8342	0.000933939	0.625456678 Hartree
107	RY*(1)H9	8343	0.000770538	0.562300938 Hartree
108	RY*(1)H10	8344	0.000758126	0.561619423 Hartree
109	RY*(1)H11	8345	0.000764821	0.558965995 Hartree
110	RY*(1)H12	8346	0.000961203	0.557720485 Hartree
111	RY*(1)N13	8347	0.004161315	0.804219143 Hartree
112	RY*(2)N13	8348	0.003952166	0.992818839 Hartree
113	RY*(3)N13	8349	0.001409038	1.147502745 Hartree
114	RY*(4)N13	8350	0.000468871	1.536765473 Hartree
115	RY*(5)N13	8351	0.000374097	1.967195844 Hartree
116	RY*(6)N13	8352	0.000137583	1.991334773 Hartree
117	RY*(7)N13	8353	0.000110367	2.480021911 Hartree
118	RY*(8)N13	8354	0.000013304	3.658637259 Hartree
119	RY*(9)N13	8355	0.000014763	1.858257723 Hartree
120	RY*(10)N13	8356	0.000013653	2.078407124 Hartree
121	RY*(1)N14	8357	0.008983926	1.293660653 Hartree
122	RY*(2)N14	8358	0.007337106	2.038177103 Hartree
123	RY*(3)N14	8359	0.005158475	1.348031374 Hartree
124	RY*(4)N14	8360	0.001575440	1.818018035 Hartree
125	RY*(5)N14	8361	0.000133864	3.223539312 Hartree
126	RY*(6)N14	8362	0.000063450	1.250367409 Hartree
127	RY*(7)N14	8363	0.000066771	0.873306481 Hartree
128	RY*(8)N14	8364	0.000019963	2.610267985 Hartree
129	RY*(9)N14	8365	0.000003239	1.549660898 Hartree
130	RY*(10)N14	8366	0.000000670	1.696279844 Hartree
131	RY*(1)N15	8367	0.003110173	0.775657214 Hartree
132	RY*(2)N15	8368	0.001542308	0.775255103 Hartree
133	RY*(3)N15	8369	0.000810658	0.924773442 Hartree
134	RY*(4)N15	8370	0.000039723	1.313819567 Hartree
135	RY*(5)N15	8371	0.000006371	3.329026209 Hartree
136	RY*(6)N15	8372	0.000002172	2.003307005 Hartree
137	RY*(7)N15	8373	0.000000005	1.733522553 Hartree
138	RY*(8)N15	8374	0.000002227	1.942786888 Hartree
139	RY*(9)N15	8375	0.000000593	1.964932468 Hartree
140	RY*(10)N15	8376	0.000000466	1.793339018 Hartree
141	RY*(1)H16	8377	0.002038707	0.606365898 Hartree
142	RY*(1)H17	8378	0.002038707	0.606365898 Hartree
143	BD*(1)C1-C2		0.021556876	0.374082045 Hartree
144	BD*(1)C1-N13		0.023388906	0.264128126 Hartree
145	BD*(1)C1-H16		0.018106693	0.438228387 Hartree
146	BD*(1)C1-H17		0.018106693	0.438228387 Hartree
147	BD*(1)C2-C3		0.018387390	0.538836211 Hartree
148	BD*(1)C2-C7		0.020348358	0.541118268 Hartree
149	BD*(2)C2-C7		0.344543467	0.027344081 Hartree
150	BD*(1)C3-C4		0.012508390	0.537871940 Hartree
151	BD*(2)C3-C4		0.333559013	0.021892587 Hartree
152	BD*(1)C3-H12		0.011119368	0.458445151 Hartree
153	BD*(1)C4-C5		0.013476891	0.539002035 Hartree
154	BD*(1)C4-H11		0.010053737	0.468571894 Hartree
155	BD*(1)C5-C6		0.013789132	0.540389684 Hartree
156	BD*(2)C5-C6		0.325935384	0.026018837 Hartree
157	BD*(1)C5-H10		0.010469252	0.470859769 Hartree
158	BD*(1)C6-C7		0.013250244	0.546796022 Hartree
159	BD*(1)C6-H9		0.010283108	0.471717752 Hartree
160	BD*(1)C7-H8		0.012959493	0.478780083 Hartree
161	BD*(1)N13-N14		0.029211284	0.463966427 Hartree
162	BD*(1)N14-N15		0.046688997	0.427312078 Hartree
163	BD*(2)N14-N15		0.558618230	-0.084490891 Hartree
164	BD*(3)N14-N15		0.213495801	-0.034410483 Hartree

Quote

COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE

WebMO Job Summary

610686: C7H7N3, Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote