WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C5H9N3
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-360.190300037 Hartree
Dipole Moment	4.1937 Debye
Server	batch (31093)
CPU time	122.9 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	6.5672373	0.21905945679
b	1.0422612	0.03476609141
c	0.9587036	0.03197890989

Atom	Symbol	Charge
1	C	-0.339996
2	C	-0.140980
3	N	-0.704090
4	H	0.291641
5	H	0.287436
6	H	0.137797
7	H	0.165163
8	C	0.235409
9	C	-0.018818
10	N	-0.554769
11	C	0.213127
12	N	-0.470062
13	H	0.153084
14	H	0.332975
15	H	0.147238
16	H	0.142235
17	H	0.122608

Display Range		- / 138
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-14.39041 Hartree
2	-	2	-14.30493 Hartree
3	-	2	-14.30273 Hartree
4	-	2	-10.23626 Hartree
5	-	2	-10.20925 Hartree
6	-	2	-10.19720 Hartree
7	-	2	-10.19399 Hartree
8	-	2	-10.17716 Hartree
9	-	2	-1.00766 Hartree
10	-	2	-0.87143 Hartree
11	-	2	-0.86322 Hartree
12	-	2	-0.76269 Hartree
13	-	2	-0.70600 Hartree
14	-	2	-0.61512 Hartree
15	-	2	-0.60842 Hartree
16	-	2	-0.56621 Hartree
17	-	2	-0.53887 Hartree
18	-	2	-0.48751 Hartree
19	-	2	-0.44786 Hartree
20	-	2	-0.43586 Hartree
21	-	2	-0.43247 Hartree
22	-	2	-0.41294 Hartree
23	-	2	-0.39245 Hartree
24	-	2	-0.38756 Hartree
25	-	2	-0.35448 Hartree
26	-	2	-0.33050 Hartree
27	-	2	-0.27296 Hartree
28	-	2	-0.26327 Hartree
29	-	2	-0.23262 Hartree
30	-	2	-0.21142 Hartree
31	-	0	0.03369 Hartree
32	-	0	0.06861 Hartree
33	-	0	0.07314 Hartree
34	-	0	0.09184 Hartree
35	-	0	0.12700 Hartree
36	-	0	0.13979 Hartree
37	-	0	0.14859 Hartree
38	-	0	0.15621 Hartree
39	-	0	0.16645 Hartree
40	-	0	0.19077 Hartree
41	-	0	0.19936 Hartree
42	-	0	0.23163 Hartree
43	-	0	0.25345 Hartree
44	-	0	0.26753 Hartree
45	-	0	0.27089 Hartree
46	-	0	0.28090 Hartree
47	-	0	0.32629 Hartree
48	-	0	0.38878 Hartree
49	-	0	0.45534 Hartree
50	-	0	0.52044 Hartree
51	-	0	0.53385 Hartree
52	-	0	0.54879 Hartree
53	-	0	0.56113 Hartree
54	-	0	0.57479 Hartree
55	-	0	0.57744 Hartree
56	-	0	0.60616 Hartree
57	-	0	0.61874 Hartree
58	-	0	0.62242 Hartree
59	-	0	0.65358 Hartree
60	-	0	0.67750 Hartree
61	-	0	0.70039 Hartree
62	-	0	0.72843 Hartree
63	-	0	0.74508 Hartree
64	-	0	0.75379 Hartree
65	-	0	0.77169 Hartree
66	-	0	0.78859 Hartree
67	-	0	0.80686 Hartree
68	-	0	0.82105 Hartree
69	-	0	0.83121 Hartree
70	-	0	0.85487 Hartree
71	-	0	0.87182 Hartree
72	-	0	0.88137 Hartree
73	-	0	0.90436 Hartree
74	-	0	0.91321 Hartree
75	-	0	0.93047 Hartree
76	-	0	0.93473 Hartree
77	-	0	0.93977 Hartree
78	-	0	0.96411 Hartree
79	-	0	0.98926 Hartree
80	-	0	1.02141 Hartree
81	-	0	1.05259 Hartree
82	-	0	1.16085 Hartree
83	-	0	1.17167 Hartree
84	-	0	1.24965 Hartree
85	-	0	1.28491 Hartree
86	-	0	1.34868 Hartree
87	-	0	1.36228 Hartree
88	-	0	1.37327 Hartree
89	-	0	1.39244 Hartree
90	-	0	1.43469 Hartree
91	-	0	1.46180 Hartree
92	-	0	1.48317 Hartree
93	-	0	1.54727 Hartree
94	-	0	1.56058 Hartree
95	-	0	1.59515 Hartree
96	-	0	1.64625 Hartree
97	-	0	1.72416 Hartree
98	-	0	1.79255 Hartree
99	-	0	1.85805 Hartree
100	-	0	1.87369 Hartree
101	-	0	1.92784 Hartree
102	-	0	1.95298 Hartree
103	-	0	1.97786 Hartree
104	-	0	2.01991 Hartree
105	-	0	2.03260 Hartree
106	-	0	2.06844 Hartree
107	-	0	2.07656 Hartree
108	-	0	2.08475 Hartree
109	-	0	2.17832 Hartree
110	-	0	2.20575 Hartree
111	-	0	2.23177 Hartree
112	-	0	2.26546 Hartree
113	-	0	2.28715 Hartree
114	-	0	2.31860 Hartree
115	-	0	2.32710 Hartree
116	-	0	2.36865 Hartree
117	-	0	2.38806 Hartree
118	-	0	2.43513 Hartree
119	-	0	2.48657 Hartree
120	-	0	2.53830 Hartree
121	-	0	2.59495 Hartree
122	-	0	2.60181 Hartree
123	-	0	2.61944 Hartree
124	-	0	2.69581 Hartree
125	-	0	2.73535 Hartree
126	-	0	2.77023 Hartree
127	-	0	2.81296 Hartree
128	-	0	3.01286 Hartree
129	-	0	3.05400 Hartree
130	-	0	3.12628 Hartree
131	-	0	3.79609 Hartree
132	-	0	3.89108 Hartree
133	-	0	4.05444 Hartree
134	-	0	4.14327 Hartree
135	-	0	4.22298 Hartree
136	-	0	4.27186 Hartree
137	-	0	4.44105 Hartree
138	-	0	4.55719 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.49915
2	C	-0.25160
3	N	-0.88963
4	H	0.36889
5	H	0.36589
6	H	0.22131
7	H	0.23601
8	C	0.09182
9	C	-0.10634
10	N	-0.57633
11	C	0.17798
12	N	-0.50323
13	H	0.22225
14	H	0.43445
15	H	0.23709
16	H	0.24156
17	H	0.22904

Display Range		- / 138
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997100	-10.177141956 Hartree
2	C1 Val(2s)	1.045114700	-0.145276888 Hartree
3	C1 Ryd(3s)	0.000787432	1.475837716 Hartree
4	C1 Ryd(4s)	0.000036305	4.359835856 Hartree
5	C1 Val(2p)	1.055124497	-0.034934010 Hartree
6	C1 Ryd(3p)	0.001806690	0.625005689 Hartree
7	C1 Val(2p)	1.218311819	-0.070092961 Hartree
8	C1 Ryd(3p)	0.004610579	0.894382270 Hartree
9	C1 Val(2p)	1.168142037	-0.061049650 Hartree
10	C1 Ryd(3p)	0.001120150	0.682088534 Hartree
11	C1 Ryd(3d)	0.000307142	2.062362867 Hartree
12	C1 Ryd(3d)	0.000698806	2.109437090 Hartree
13	C1 Ryd(3d)	0.000777572	2.048171085 Hartree
14	C1 Ryd(3d)	0.001290570	2.286616105 Hartree
15	C1 Ryd(3d)	0.001021262	2.119853839 Hartree
16	C2 Cor(1s)	1.999997094	-10.193971648 Hartree
17	C2 Val(2s)	1.026838413	-0.148772575 Hartree
18	C2 Ryd(3s)	0.001577051	1.304937840 Hartree
19	C2 Ryd(4s)	0.000058160	4.322922265 Hartree
20	C2 Val(2p)	0.868002363	-0.013782587 Hartree
21	C2 Ryd(3p)	0.004341981	0.694096149 Hartree
22	C2 Val(2p)	1.220026227	-0.064483410 Hartree
23	C2 Ryd(3p)	0.002584144	0.759512771 Hartree
24	C2 Val(2p)	1.121186023	-0.048936021 Hartree
25	C2 Ryd(3p)	0.001326379	0.669812356 Hartree
26	C2 Ryd(3d)	0.000729502	1.996761429 Hartree
27	C2 Ryd(3d)	0.001207386	2.113554583 Hartree
28	C2 Ryd(3d)	0.000884519	2.056615813 Hartree
29	C2 Ryd(3d)	0.001694502	2.274970224 Hartree
30	C2 Ryd(3d)	0.001142850	2.106545639 Hartree
31	N3 Cor(1s)	1.999998592	-14.302708956 Hartree
32	N3 Val(2s)	1.436688263	-0.437036669 Hartree
33	N3 Ryd(3s)	0.000294619	1.550754250 Hartree
34	N3 Ryd(4s)	0.000018853	3.678486252 Hartree
35	N3 Val(2p)	1.393603410	-0.155409572 Hartree
36	N3 Ryd(3p)	0.003406301	0.808089059 Hartree
37	N3 Val(2p)	1.419824548	-0.163222002 Hartree
38	N3 Ryd(3p)	0.002261975	0.924470870 Hartree
39	N3 Val(2p)	1.622290643	-0.181397462 Hartree
40	N3 Ryd(3p)	0.003683870	0.880434330 Hartree
41	N3 Ryd(3d)	0.000425674	1.936601635 Hartree
42	N3 Ryd(3d)	0.001186725	1.968364533 Hartree
43	N3 Ryd(3d)	0.001761826	2.030347949 Hartree
44	N3 Ryd(3d)	0.001955945	2.329207570 Hartree
45	N3 Ryd(3d)	0.002230977	2.105241213 Hartree
46	H4 Val(1s)	0.629299079	0.152323092 Hartree
47	H4 Ryd(2s)	0.001814015	0.655514329 Hartree
48	H5 Val(1s)	0.632258543	0.148864810 Hartree
49	H5 Ryd(2s)	0.001849779	0.656182061 Hartree
50	H6 Val(1s)	0.776960043	0.112124418 Hartree
51	H6 Ryd(2s)	0.001732010	0.663561147 Hartree
52	H7 Val(1s)	0.762255642	0.127437787 Hartree
53	H7 Ryd(2s)	0.001738059	0.686417869 Hartree
54	C8 Cor(1s)	1.999997651	-10.197183766 Hartree
55	C8 Val(2s)	0.862777287	-0.055555177 Hartree
56	C8 Ryd(3s)	0.002193665	1.032411771 Hartree
57	C8 Ryd(4s)	0.000116689	4.265573146 Hartree
58	C8 Val(2p)	1.051751761	0.000824476 Hartree
59	C8 Ryd(3p)	0.005458129	1.089084399 Hartree
60	C8 Val(2p)	0.921381740	0.021832067 Hartree
61	C8 Ryd(3p)	0.007451198	0.879119349 Hartree
62	C8 Val(2p)	1.048927450	-0.079413249 Hartree
63	C8 Ryd(3p)	0.003037457	0.738371059 Hartree
64	C8 Ryd(3d)	0.001307052	2.449040807 Hartree
65	C8 Ryd(3d)	0.000815322	2.063848556 Hartree
66	C8 Ryd(3d)	0.000992254	2.037062687 Hartree
67	C8 Ryd(3d)	0.001312670	2.423235165 Hartree
68	C8 Ryd(3d)	0.000659257	2.244195314 Hartree
69	C9 Cor(1s)	1.999997113	-10.209221750 Hartree
70	C9 Val(2s)	0.943430790	-0.096874912 Hartree
71	C9 Ryd(3s)	0.001368167	0.937342892 Hartree
72	C9 Ryd(4s)	0.000095774	4.147959502 Hartree
73	C9 Val(2p)	0.883441552	-0.003093035 Hartree
74	C9 Ryd(3p)	0.004571376	0.602421856 Hartree
75	C9 Val(2p)	1.164203197	-0.034000923 Hartree
76	C9 Ryd(3p)	0.003523274	1.005247709 Hartree
77	C9 Val(2p)	1.098300328	-0.105734532 Hartree
78	C9 Ryd(3p)	0.002720348	0.599372068 Hartree
79	C9 Ryd(3d)	0.001066530	2.352320281 Hartree
80	C9 Ryd(3d)	0.000856017	2.029321400 Hartree
81	C9 Ryd(3d)	0.000647409	1.922537807 Hartree
82	C9 Ryd(3d)	0.001295904	2.314437299 Hartree
83	C9 Ryd(3d)	0.000822232	2.212621565 Hartree
84	N10 Cor(1s)	1.999999853	-14.390356230 Hartree
85	N10 Val(2s)	1.265914398	-0.435925715 Hartree
86	N10 Ryd(3s)	0.000464723	1.524654688 Hartree
87	N10 Ryd(4s)	0.000043270	3.762787010 Hartree
88	N10 Val(2p)	1.398131995	-0.243443514 Hartree
89	N10 Ryd(3p)	0.002544006	1.257181074 Hartree
90	N10 Val(2p)	1.328096979	-0.224697125 Hartree
91	N10 Ryd(3p)	0.002387407	0.998252876 Hartree
92	N10 Val(2p)	1.572480807	-0.259574185 Hartree
93	N10 Ryd(3p)	0.001354056	0.800368220 Hartree
94	N10 Ryd(3d)	0.000981511	2.309784756 Hartree
95	N10 Ryd(3d)	0.000818954	1.884408119 Hartree
96	N10 Ryd(3d)	0.000890007	1.898061974 Hartree
97	N10 Ryd(3d)	0.001080893	2.325208429 Hartree
98	N10 Ryd(3d)	0.001137828	2.118385155 Hartree
99	C11 Cor(1s)	1.999997296	-10.236243004 Hartree
100	C11 Val(2s)	0.900258398	-0.101428035 Hartree
101	C11 Ryd(3s)	0.002106028	0.929392125 Hartree
102	C11 Ryd(4s)	0.000161432	3.937069284 Hartree
103	C11 Val(2p)	0.983710642	-0.003241295 Hartree
104	C11 Ryd(3p)	0.007783244	0.769201659 Hartree
105	C11 Val(2p)	0.911298998	0.004630960 Hartree
106	C11 Ryd(3p)	0.006791514	0.750964388 Hartree
107	C11 Val(2p)	0.999319421	-0.106523741 Hartree
108	C11 Ryd(3p)	0.003691115	0.576724640 Hartree
109	C11 Ryd(3d)	0.002379948	2.375777829 Hartree
110	C11 Ryd(3d)	0.001170913	2.059437691 Hartree
111	C11 Ryd(3d)	0.001016141	1.956356679 Hartree
112	C11 Ryd(3d)	0.001426305	2.365942819 Hartree
113	C11 Ryd(3d)	0.000912144	2.219248298 Hartree
114	N12 Cor(1s)	1.999998384	-14.304893508 Hartree
115	N12 Val(2s)	1.408765393	-0.364599092 Hartree
116	N12 Ryd(3s)	0.000596944	1.804226925 Hartree
117	N12 Ryd(4s)	0.000009182	3.855527230 Hartree
118	N12 Val(2p)	1.297755963	-0.118129738 Hartree
119	N12 Ryd(3p)	0.003181872	1.037686658 Hartree
120	N12 Val(2p)	1.529371243	-0.154732358 Hartree
121	N12 Ryd(3p)	0.003767724	0.905485169 Hartree
122	N12 Val(2p)	1.248431485	-0.148691930 Hartree
123	N12 Ryd(3p)	0.000631072	0.856450633 Hartree
124	N12 Ryd(3d)	0.002353069	2.263771184 Hartree
125	N12 Ryd(3d)	0.001480609	2.029150018 Hartree
126	N12 Ryd(3d)	0.002135158	1.927128201 Hartree
127	N12 Ryd(3d)	0.002685877	2.428278090 Hartree
128	N12 Ryd(3d)	0.002062334	2.155781455 Hartree
129	H13 Val(1s)	0.777141293	0.087287568 Hartree
130	H13 Ryd(2s)	0.000606339	0.548614578 Hartree
131	H14 Val(1s)	0.563940429	0.133766257 Hartree
132	H14 Ryd(2s)	0.001612575	0.521599565 Hartree
133	H15 Val(1s)	0.762361441	0.092809061 Hartree
134	H15 Ryd(2s)	0.000549708	0.540835905 Hartree
135	H16 Val(1s)	0.756221609	0.106893429 Hartree
136	H16 Ryd(2s)	0.002223055	0.683581093 Hartree
137	H17 Val(1s)	0.769367868	0.096121063 Hartree
138	H17 Ryd(2s)	0.001596906	0.678254557 Hartree

Display Range		- / 138
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997100	-10.177141956 Hartree
2	CR(1)C2 s(100.00%)	1.999997094	-10.193971648 Hartree
3	CR(1)N3 s(100.00%)	1.999998592	-14.302708956 Hartree
4	CR(1)C8 s(100.00%)	1.999997651	-10.197183766 Hartree
5	CR(1)C9 s(100.00%)	1.999997113	-10.209221750 Hartree
6	CR(1)N10 s(100.00%)	1.999999853	-14.390356230 Hartree
7	CR(1)C11 s(100.00%)	1.999997296	-10.236243004 Hartree
8	CR(1)N12 s(100.00%)	1.999998384	-14.304893508 Hartree
9	LP(1)N3 s(21.33%)p3.68(78.58%)d0.00(0.10%)	1.957574006	-0.261792983 Hartree
10	LP(1)N10 s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.585343552	-0.260935386 Hartree
11	LP(1)N12 s(34.00%)p1.94(65.87%)d0.00(0.13%)	1.923673173	-0.292523780 Hartree
12	BD(1)C1(C2) 1s(26.99%)p2.70(72.97%)d0.00(0.04%)	1.041227132	-0.060025862 Hartree
13	BD(1)C2(C1) 2s(28.18%)p2.55(71.76%)d0.00(0.06%)	0.975651599	-0.047351859 Hartree
14	BD(1)C1(C8) 1s(28.07%)p2.56(71.87%)d0.00(0.06%)	0.992835343	-0.030299486 Hartree
15	BD(1)C8(C1) 8s(35.59%)p1.81(64.37%)d0.00(0.04%)	1.012345706	-0.045230123 Hartree
16	BD(1)C1(H16) 1s(22.47%)p3.45(77.45%)d0.00(0.08%)	1.234990218	-0.102303704 Hartree
17	BD(1)H16(C1) 16s(100.00%)	0.756211108	0.109070881 Hartree
18	BD(1)C1(H17) 1s(22.48%)p3.45(77.44%)d0.00(0.09%)	1.221909083	-0.101466280 Hartree
19	BD(1)H17(C1) 17s(100.00%)	0.769365255	0.097180608 Hartree
20	BD(1)C2(N3) 2s(24.08%)p3.15(75.81%)d0.00(0.11%)	0.811458501	-0.015226218 Hartree
21	BD(1)N3(C2) 3s(32.06%)p2.12(67.83%)d0.00(0.11%)	1.191327000	-0.205684273 Hartree
22	BD(1)C2(H6) 2s(23.72%)p3.21(76.18%)d0.00(0.09%)	1.221572492	-0.095542261 Hartree
23	BD(1)H6(C2) 6s(100.00%)	0.776950365	0.114174253 Hartree
24	BD(1)C2(H7) 2s(24.07%)p3.15(75.84%)d0.00(0.09%)	1.234557947	-0.094284227 Hartree
25	BD(1)H7(C2) 7s(100.00%)	0.762245800	0.129550287 Hartree
26	BD(1)N3(H4) 3s(23.31%)p3.28(76.54%)d0.01(0.15%)	1.369740681	-0.231514610 Hartree
27	BD(1)H4(N3) 4s(100.00%)	0.629290799	0.154664949 Hartree
28	BD(1)N3(H5) 3s(23.22%)p3.30(76.63%)d0.01(0.15%)	1.367462842	-0.231386277 Hartree
29	BD(1)H5(N3) 5s(100.00%)	0.632250196	0.151208830 Hartree
30	BD(1)C8(C9) 8s(35.84%)p1.79(64.10%)d0.00(0.06%)	0.999017464	0.006565422 Hartree
31	BD(1)C9(C8) 9s(38.47%)p1.60(61.46%)d0.00(0.07%)	1.009945910	0.009092878 Hartree
32	BD(2)C8(C9) 8s(0.01%)p1.00(99.92%)d0.00(0.07%)	1.050140507	-0.088055811 Hartree
33	BD(2)C9(C8) 9s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.110818112	-0.115787131 Hartree
34	BD(1)C8(N12) 8s(28.48%)p2.51(71.41%)d0.00(0.10%)	0.828888112	0.027532176 Hartree
35	BD(1)N12(C8) 12s(31.72%)p2.15(68.10%)d0.01(0.18%)	1.167464522	-0.166967445 Hartree
36	BD(1)C9(N10) 9s(26.70%)p2.74(73.16%)d0.01(0.14%)	0.739382737	0.032141854 Hartree
37	BD(1)N10(C9) 10s(34.94%)p1.86(64.99%)d0.00(0.07%)	1.259132398	-0.269536257 Hartree
38	BD(1)C9(H15) 9s(34.76%)p1.87(65.17%)d0.00(0.07%)	1.237430025	-0.139559787 Hartree
39	BD(1)H15(C9) 15s(100.00%)	0.762359529	0.093641199 Hartree
40	BD(1)N10(C11) 10s(35.21%)p1.84(64.72%)d0.00(0.08%)	1.281543223	-0.275060595 Hartree
41	BD(1)C11(N10) 11s(29.97%)p2.33(69.88%)d0.00(0.14%)	0.744870156	0.032775533 Hartree
42	BD(1)N10(H14) 10s(29.65%)p2.37(70.28%)d0.00(0.07%)	1.444638052	-0.350287917 Hartree
43	BD(1)H14(N10) 14s(100.00%)	0.563919721	0.137584280 Hartree
44	BD(1)C11(N12) 11s(34.78%)p1.87(65.11%)d0.00(0.11%)	0.820542571	0.057360345 Hartree
45	BD(1)N12(C11) 12s(34.24%)p1.91(65.55%)d0.01(0.21%)	1.171510999	-0.167149170 Hartree
46	BD(2)C11(N12) 11s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.011272070	-0.117611842 Hartree
47	BD(2)N12(C11) 12s(0.00%)p1.00(99.75%)d0.00(0.25%)	1.235624691	-0.148939672 Hartree
48	BD(1)C11(H13) 11s(35.24%)p1.84(64.68%)d0.00(0.08%)	1.228697709	-0.138984946 Hartree
49	BD(1)H13(C11) 13s(100.00%)	0.777136230	0.088640482 Hartree
50	RY(1)C1 s(0.01%)p99.99(95.77%)d99.99(4.22%)	0.004634778	1.045738034 Hartree
51	RY(2)C1 s(0.19%)p99.99(95.18%)d23.87(4.63%)	0.001774451	0.706711115 Hartree
52	RY(3)C1 s(55.91%)p0.14(7.62%)d0.65(36.47%)	0.000854104	1.609906030 Hartree
53	RY(4)C1 s(3.85%)p15.44(59.42%)d9.54(36.73%)	0.000402311	1.236028755 Hartree
54	RY(5)C1 s(16.84%)p0.10(1.65%)d4.84(81.51%)	0.000241935	1.999931975 Hartree
55	RY(6)C1 s(11.48%)p1.21(13.84%)d6.51(74.69%)	0.000165266	1.859657767 Hartree
56	RY(7)C1 s(10.13%)p2.18(22.08%)d6.69(67.78%)	0.000075602	1.989071513 Hartree
57	RY(8)C1 s(88.79%)p0.01(0.84%)d0.12(10.37%)	0.000020973	3.932042828 Hartree
58	RY(9)C1 s(1.55%)p1.30(2.02%)d62.15(96.43%)	0.000012228	2.082778063 Hartree
59	RY(10)C1 s(11.25%)p0.17(1.86%)d7.73(86.89%)	0.000006137	2.184466796 Hartree
60	RY(1)C2 s(0.90%)p88.87(79.88%)d21.38(19.22%)	0.003395409	0.967449401 Hartree
61	RY(2)C2 s(0.01%)p1.00(83.54%)d0.20(16.46%)	0.002727533	1.120259748 Hartree
62	RY(3)C2 s(13.32%)p3.34(44.51%)d3.16(42.17%)	0.001053598	1.378593615 Hartree
63	RY(4)C2 s(8.50%)p3.73(31.67%)d7.04(59.84%)	0.000594764	1.679117540 Hartree
64	RY(5)C2 s(0.69%)p2.68(1.85%)d99.99(97.45%)	0.000305169	1.886246420 Hartree
65	RY(6)C2 s(56.75%)p0.64(36.53%)d0.12(6.71%)	0.000191494	1.197431984 Hartree
66	RY(7)C2 s(35.43%)p0.19(6.74%)d1.63(57.83%)	0.000080916	2.598173752 Hartree
67	RY(8)C2 s(40.00%)p0.19(7.49%)d1.31(52.50%)	0.000008102	2.632526694 Hartree
68	RY(9)C2 s(39.77%)p0.10(4.11%)d1.41(56.11%)	0.000001623	2.812253193 Hartree
69	RY(10)C2 s(4.57%)p0.89(4.08%)d19.99(91.35%)	0.000000354	2.004106694 Hartree
70	RY(1)N3 s(3.14%)p28.87(90.64%)d1.98(6.23%)	0.002242595	0.873427126 Hartree
71	RY(2)N3 s(0.00%)p1.00(78.13%)d0.28(21.87%)	0.001016022	1.271218493 Hartree
72	RY(3)N3 s(85.83%)p0.08(6.74%)d0.09(7.43%)	0.000214819	1.616539397 Hartree
73	RY(4)N3 s(9.01%)p8.92(80.36%)d1.18(10.63%)	0.000043459	1.149796091 Hartree
74	RY(5)N3 s(0.10%)p99.99(12.38%)d99.99(87.52%)	0.000008154	1.822073512 Hartree
75	RY(6)N3 s(3.35%)p1.71(5.75%)d27.10(90.90%)	0.000002949	1.988933614 Hartree
76	RY(7)N3 s(6.36%)p1.60(10.20%)d13.12(83.44%)	0.000000216	2.112549650 Hartree
77	RY(8)N3 s(23.08%)p0.04(1.00%)d3.29(75.92%)	0.000000036	2.381399607 Hartree
78	RY(9)N3 s(33.53%)p0.02(0.63%)d1.96(65.84%)	0.000000672	2.710299924 Hartree
79	RY(10)N3 s(35.68%)p0.41(14.60%)d1.39(49.72%)	0.000000177	2.279072685 Hartree
80	RY(1)H4 s(100.00%)	0.001822295	0.653172472 Hartree
81	RY(1)H5 s(100.00%)	0.001858127	0.653838041 Hartree
82	RY(1)H6 s(100.00%)	0.001741689	0.661511312 Hartree
83	RY(1)H7 s(100.00%)	0.001747901	0.684305370 Hartree
84	RY(1)C8 s(18.01%)p3.77(67.92%)d0.78(14.07%)	0.006532487	1.139403842 Hartree
85	RY(2)C8 s(2.90%)p32.59(94.42%)d0.92(2.68%)	0.005572277	1.079297666 Hartree
86	RY(3)C8 s(9.65%)p8.61(83.01%)d0.76(7.34%)	0.002857326	0.860769821 Hartree
87	RY(4)C8 s(1.47%)p0.44(0.64%)d66.81(97.89%)	0.001089779	1.977918497 Hartree
88	RY(5)C8 s(35.50%)p0.85(30.19%)d0.97(34.31%)	0.000939808	1.500884032 Hartree
89	RY(6)C8 s(36.89%)p0.05(1.76%)d1.66(61.35%)	0.000344817	2.052539598 Hartree
90	RY(7)C8 s(0.62%)p13.69(8.51%)d99.99(90.86%)	0.000259459	1.871715920 Hartree
91	RY(8)C8 s(9.72%)p1.27(12.31%)d8.03(77.97%)	0.000142104	2.417515123 Hartree
92	RY(9)C8 s(84.90%)p0.01(0.80%)d0.17(14.30%)	0.000046859	3.949725682 Hartree
93	RY(10)C8 s(0.42%)p1.47(0.62%)d99.99(98.95%)	0.000005227	2.359048524 Hartree
94	RY(1)C9 s(2.47%)p33.97(83.82%)d5.56(13.71%)	0.003913216	1.173762125 Hartree
95	RY(2)C9 s(0.12%)p99.99(70.02%)d99.99(29.86%)	0.002201630	0.981721703 Hartree
96	RY(3)C9 s(11.52%)p7.49(86.27%)d0.19(2.21%)	0.001270577	0.798647635 Hartree
97	RY(4)C9 s(23.10%)p0.91(20.99%)d2.42(55.91%)	0.000599475	1.404172748 Hartree
98	RY(5)C9 s(54.36%)p0.26(14.16%)d0.58(31.48%)	0.000542032	1.187992056 Hartree
99	RY(6)C9 s(6.97%)p0.13(0.94%)d13.22(92.09%)	0.000166461	2.316076776 Hartree
100	RY(7)C9 s(45.63%)p0.12(5.35%)d1.07(49.02%)	0.000039020	3.047022562 Hartree
101	RY(8)C9 s(44.99%)p0.17(7.79%)d1.05(47.23%)	0.000025298	2.854365297 Hartree
102	RY(9)C9 s(0.04%)p99.99(9.53%)d99.99(90.43%)	0.000007395	1.796896600 Hartree
103	RY(10)C9 s(10.88%)p0.13(1.39%)d8.06(87.73%)	0.000001011	2.537333662 Hartree
104	RY(1)N10 s(0.04%)p99.99(76.13%)d99.99(23.83%)	0.001765880	1.670998841 Hartree
105	RY(2)N10 s(0.04%)p99.99(64.14%)d99.99(35.82%)	0.001412894	1.130086677 Hartree
106	RY(3)N10 s(15.63%)p5.04(78.75%)d0.36(5.62%)	0.001040040	1.060788011 Hartree
107	RY(4)N10 s(0.35%)p51.22(18.15%)d99.99(81.50%)	0.000807572	1.647696242 Hartree
108	RY(5)N10 s(47.74%)p0.44(20.81%)d0.66(31.45%)	0.000543817	1.503496539 Hartree
109	RY(6)N10 s(13.49%)p0.41(5.55%)d6.00(80.96%)	0.000050654	2.319231229 Hartree
110	RY(7)N10 s(36.60%)p0.36(13.27%)d1.37(50.14%)	0.000030795	2.506278723 Hartree
111	RY(8)N10 s(85.11%)p0.04(3.53%)d0.13(11.35%)	0.000014289	3.169861186 Hartree
112	RY(9)N10 s(1.19%)p0.64(0.76%)d82.59(98.05%)	0.000003027	2.233819304 Hartree
113	RY(10)N10 s(0.02%)p99.99(18.94%)d99.99(81.04%)	0.000000640	1.629015165 Hartree
114	RY(1)C11 s(5.70%)p13.14(74.84%)d3.42(19.46%)	0.007795622	1.048294525 Hartree
115	RY(2)C11 s(3.25%)p27.15(88.30%)d2.60(8.45%)	0.003544752	0.953823478 Hartree
116	RY(3)C11 s(0.00%)p1.00(78.01%)d0.28(21.99%)	0.002336633	0.851871160 Hartree
117	RY(4)C11 s(0.01%)p99.99(11.24%)d99.99(88.75%)	0.001827517	1.855521695 Hartree
118	RY(5)C11 s(62.03%)p0.20(12.25%)d0.41(25.71%)	0.000683292	1.197533250 Hartree
119	RY(6)C11 s(27.81%)p0.16(4.36%)d2.44(67.83%)	0.000328892	1.907631354 Hartree
120	RY(7)C11 s(70.02%)p0.09(6.09%)d0.34(23.89%)	0.000108583	3.390517570 Hartree
121	RY(8)C11 s(20.83%)p0.58(12.04%)d3.22(67.13%)	0.000015995	2.385847652 Hartree
122	RY(9)C11 s(8.55%)p0.38(3.25%)d10.31(88.20%)	0.000002045	2.443918723 Hartree
123	RY(10)C11 s(1.79%)p5.61(10.06%)d49.18(88.15%)	0.000000405	1.865054807 Hartree
124	RY(1)N12 s(2.35%)p39.39(92.52%)d2.18(5.13%)	0.002666559	0.890279454 Hartree
125	RY(2)N12 s(0.19%)p99.99(99.00%)d4.23(0.81%)	0.001232942	1.079351082 Hartree
126	RY(3)N12 s(0.39%)p45.45(17.94%)d99.99(81.66%)	0.000490422	1.715975211 Hartree
127	RY(4)N12 s(0.14%)p99.99(70.33%)d99.99(29.52%)	0.000389371	1.138824096 Hartree
128	RY(5)N12 s(51.76%)p0.06(2.92%)d0.88(45.32%)	0.000115238	2.006940782 Hartree
129	RY(6)N12 s(17.03%)p0.15(2.49%)d4.73(80.49%)	0.000030067	2.177394547 Hartree
130	RY(7)N12 s(22.63%)p0.15(3.41%)d3.27(73.97%)	0.000018785	2.207310685 Hartree
131	RY(8)N12 s(18.09%)p0.53(9.52%)d4.00(72.39%)	0.000008016	2.238839422 Hartree
132	RY(9)N12 s(57.87%)p0.03(1.52%)d0.70(40.61%)	0.000002338	3.033387061 Hartree
133	RY(10)N12 s(29.58%)p0.04(1.08%)d2.34(69.34%)	0.000000805	2.764610173 Hartree
134	RY(1)H13 s(100.00%)	0.000611401	0.547261664 Hartree
135	RY(1)H14 s(100.00%)	0.001633284	0.517781542 Hartree
136	RY(1)H15 s(100.00%)	0.000551620	0.540003767 Hartree
137	RY(1)H16 s(100.00%)	0.002233556	0.681403641 Hartree
138	RY(1)H17 s(100.00%)	0.001599519	0.677195011 Hartree

Display Range		- / 138
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	115	1.999997100	-10.177141956 Hartree
2	CR(1)C2	116	1.999997094	-10.193971648 Hartree
3	CR(1)N3	117	1.999998592	-14.302708956 Hartree
4	CR(1)C8	118	1.999997651	-10.197183766 Hartree
5	CR(1)C9	119	1.999997113	-10.209221750 Hartree
6	CR(1)N10	120	1.999999853	-14.390356230 Hartree
7	CR(1)C11	121	1.999997296	-10.236243004 Hartree
8	CR(1)N12	122	1.999998384	-14.304893508 Hartree
9	LP(1)N3	123	1.957574006	-0.261792983 Hartree
10	LP(1)N10	124	1.585343552	-0.260935386 Hartree
11	LP(1)N12	125	1.923673173	-0.292523780 Hartree
12	BD(1)C1-C2	126, 127	1.980875518	-0.496803698 Hartree
13	BD(1)C1-C8	128, 129	1.979798749	-0.532090142 Hartree
14	BD(1)C1-H16	130, 131	1.975011304	-0.448372181 Hartree
15	BD(1)C1-H17	132, 133	1.980072836	-0.453818284 Hartree
16	BD(1)C2-N3	134, 135	1.994356150	-0.603074118 Hartree
17	BD(1)C2-H6	136, 137	1.981428666	-0.450219464 Hartree
18	BD(1)C2-H7	138, 139	1.980590808	-0.447827562 Hartree
19	BD(1)N3-H4	140, 141	1.990633984	-0.553183998 Hartree
20	BD(1)N3-H5	142, 143	1.991119191	-0.553737980 Hartree
21	BD(1)C8-C9	144, 145	1.983039123	-0.592555789 Hartree
22	BD(2)C8-C9	146, 147	1.849961411	-0.251084214 Hartree
23	BD(1)C8-N12	148, 149	1.975277617	-0.635621500 Hartree
24	BD(1)C9-N10	150, 151	1.985375110	-0.690319465 Hartree
25	BD(1)C9-H15	152, 153	1.986564923	-0.514309530 Hartree
26	BD(1)N10-C11	154, 155	1.991204890	-0.710659160 Hartree
27	BD(1)N10-H14	156, 157	1.992003798	-0.654374307 Hartree
28	BD(1)C11-N12	158, 159	1.984446448	-0.693128930 Hartree
29	BD(2)C11-N12	160, 161	1.873829946	-0.289259355 Hartree
30	BD(1)C11-H13	162, 163	1.986013520	-0.520476973 Hartree
31	BD*(1)C1-C2		0.036003213	0.389425977 Hartree
32	BD*(1)C1-C8		0.025382300	0.456560532 Hartree
33	BD*(1)C1-H16		0.016190023	0.455139358 Hartree
34	BD*(1)C1-H17		0.011201502	0.449532612 Hartree
35	BD*(1)C2-N3		0.008429351	0.382163627 Hartree
36	BD*(1)C2-H6		0.017094190	0.468851456 Hartree
37	BD*(1)C2-H7		0.016212939	0.483093622 Hartree
38	BD*(1)N3-H4		0.008397497	0.476334337 Hartree
39	BD*(1)N3-H5		0.008593846	0.473560533 Hartree
40	BD*(1)C8-C9		0.025924251	0.608214089 Hartree
41	BD*(2)C8-C9		0.310997208	0.047241271 Hartree
42	BD*(1)C8-N12		0.021075017	0.496186232 Hartree
43	BD*(1)C9-N10		0.013140025	0.452925062 Hartree
44	BD*(1)C9-H15		0.013224631	0.468390942 Hartree
45	BD*(1)N10-C11		0.035208489	0.468374098 Hartree
46	BD*(1)N10-H14		0.016553974	0.441670670 Hartree
47	BD*(1)C11-N12		0.007607123	0.583340105 Hartree
48	BD*(2)C11-N12		0.373066815	0.022707840 Hartree
49	BD*(1)C11-H13		0.019820419	0.470132508 Hartree
50	RY(1)C1	164	0.004634778	1.045738034 Hartree
51	RY(2)C1	165	0.001774451	0.706711115 Hartree
52	RY(3)C1	166	0.000854104	1.609906030 Hartree
53	RY(4)C1	167	0.000402311	1.236028755 Hartree
54	RY(5)C1	168	0.000241935	1.999931975 Hartree
55	RY(6)C1	169	0.000165266	1.859657767 Hartree
56	RY(7)C1	170	0.000075602	1.989071513 Hartree
57	RY(8)C1	171	0.000020973	3.932042828 Hartree
58	RY(9)C1	172	0.000012228	2.082778063 Hartree
59	RY(10)C1	173	0.000006137	2.184466796 Hartree
60	RY(1)C2	174	0.003395409	0.967449401 Hartree
61	RY(2)C2	175	0.002727533	1.120259748 Hartree
62	RY(3)C2	176	0.001053598	1.378593615 Hartree
63	RY(4)C2	177	0.000594764	1.679117540 Hartree
64	RY(5)C2	178	0.000305169	1.886246420 Hartree
65	RY(6)C2	179	0.000191494	1.197431984 Hartree
66	RY(7)C2	180	0.000080916	2.598173752 Hartree
67	RY(8)C2	181	0.000008102	2.632526694 Hartree
68	RY(9)C2	182	0.000001623	2.812253193 Hartree
69	RY(10)C2	183	0.000000354	2.004106694 Hartree
70	RY(1)N3	184	0.002242595	0.873427126 Hartree
71	RY(2)N3	185	0.001016022	1.271218493 Hartree
72	RY(3)N3	186	0.000214819	1.616539397 Hartree
73	RY(4)N3	187	0.000043459	1.149796091 Hartree
74	RY(5)N3	188	0.000008154	1.822073512 Hartree
75	RY(6)N3	189	0.000002949	1.988933614 Hartree
76	RY(7)N3	190	0.000000216	2.112549650 Hartree
77	RY(8)N3	191	0.000000036	2.381399607 Hartree
78	RY(9)N3	192	0.000000672	2.710299924 Hartree
79	RY(10)N3	193	0.000000177	2.279072685 Hartree
80	RY(1)H4	194	0.001822295	0.653172472 Hartree
81	RY(1)H5	195	0.001858127	0.653838041 Hartree
82	RY(1)H6	196	0.001741689	0.661511312 Hartree
83	RY(1)H7	197	0.001747901	0.684305370 Hartree
84	RY(1)C8	198	0.006532487	1.139403842 Hartree
85	RY(2)C8	199	0.005572277	1.079297666 Hartree
86	RY(3)C8	200	0.002857326	0.860769821 Hartree
87	RY(4)C8	201	0.001089779	1.977918497 Hartree
88	RY(5)C8	202	0.000939808	1.500884032 Hartree
89	RY(6)C8	203	0.000344817	2.052539598 Hartree
90	RY(7)C8	204	0.000259459	1.871715920 Hartree
91	RY(8)C8	205	0.000142104	2.417515123 Hartree
92	RY(9)C8	206	0.000046859	3.949725682 Hartree
93	RY(10)C8	207	0.000005227	2.359048524 Hartree
94	RY(1)C9	208	0.003913216	1.173762125 Hartree
95	RY(2)C9	209	0.002201630	0.981721703 Hartree
96	RY(3)C9	210	0.001270577	0.798647635 Hartree
97	RY(4)C9	211	0.000599475	1.404172748 Hartree
98	RY(5)C9	212	0.000542032	1.187992056 Hartree
99	RY(6)C9	213	0.000166461	2.316076776 Hartree
100	RY(7)C9	214	0.000039020	3.047022562 Hartree
101	RY(8)C9	215	0.000025298	2.854365297 Hartree
102	RY(9)C9	216	0.000007395	1.796896600 Hartree
103	RY(10)C9	217	0.000001011	2.537333662 Hartree
104	RY(1)N10	218	0.001765880	1.670998841 Hartree
105	RY(2)N10	219	0.001412894	1.130086677 Hartree
106	RY(3)N10	220	0.001040040	1.060788011 Hartree
107	RY(4)N10	221	0.000807572	1.647696242 Hartree
108	RY(5)N10	222	0.000543817	1.503496539 Hartree
109	RY(6)N10	223	0.000050654	2.319231229 Hartree
110	RY(7)N10	224	0.000030795	2.506278723 Hartree
111	RY(8)N10	225	0.000014289	3.169861186 Hartree
112	RY(9)N10	226	0.000003027	2.233819304 Hartree
113	RY(10)N10	227	0.000000640	1.629015165 Hartree
114	RY(1)C11	228	0.007795622	1.048294525 Hartree
115	RY(2)C11	229	0.003544752	0.953823478 Hartree
116	RY(3)C11	230	0.002336633	0.851871160 Hartree
117	RY(4)C11	231	0.001827517	1.855521695 Hartree
118	RY(5)C11	232	0.000683292	1.197533250 Hartree
119	RY(6)C11	233	0.000328892	1.907631354 Hartree
120	RY(7)C11	234	0.000108583	3.390517570 Hartree
121	RY(8)C11	235	0.000015995	2.385847652 Hartree
122	RY(9)C11	236	0.000002045	2.443918723 Hartree
123	RY(10)C11	237	0.000000405	1.865054807 Hartree
124	RY(1)N12	238	0.002666559	0.890279454 Hartree
125	RY(2)N12	239	0.001232942	1.079351082 Hartree
126	RY(3)N12	240	0.000490422	1.715975211 Hartree
127	RY(4)N12	241	0.000389371	1.138824096 Hartree
128	RY(5)N12	242	0.000115238	2.006940782 Hartree
129	RY(6)N12	243	0.000030067	2.177394547 Hartree
130	RY(7)N12	244	0.000018785	2.207310685 Hartree
131	RY(8)N12	245	0.000008016	2.238839422 Hartree
132	RY(9)N12	246	0.000002338	3.033387061 Hartree
133	RY(10)N12	247	0.000000805	2.764610173 Hartree
134	RY(1)H13	248	0.000611401	0.547261664 Hartree
135	RY(1)H14	249	0.001633284	0.517781542 Hartree
136	RY(1)H15	250	0.000551620	0.540003767 Hartree
137	RY(1)H16	251	0.002233556	0.681403641 Hartree
138	RY(1)H17	252	0.001599519	0.677195011 Hartree

IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951