WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C6H8N(1+)
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-287.945065148 Hartree
Dipole Moment	7.2895 Debye
Server	short (2750738)
CPU time	34.7 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	5.3061103	0.17699278812
b	2.3343194	0.07786451386
c	1.6372938	0.05461424250

Display Range		- / 121
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-14.67585 Hartree
2	-	2	-10.42809 Hartree
3	-	2	-10.37522 Hartree
4	-	2	-10.37369 Hartree
5	-	2	-10.35812 Hartree
6	-	2	-10.35780 Hartree
7	-	2	-10.35381 Hartree
8	-	2	-1.18809 Hartree
9	-	2	-1.00452 Hartree
10	-	2	-0.90613 Hartree
11	-	2	-0.90556 Hartree
12	-	2	-0.79532 Hartree
13	-	2	-0.78056 Hartree
14	-	2	-0.77049 Hartree
15	-	2	-0.74055 Hartree
16	-	2	-0.70183 Hartree
17	-	2	-0.65207 Hartree
18	-	2	-0.60306 Hartree
19	-	2	-0.59710 Hartree
20	-	2	-0.58238 Hartree
21	-	2	-0.52244 Hartree
22	-	2	-0.52054 Hartree
23	-	2	-0.50861 Hartree
24	-	2	-0.41557 Hartree
25	-	2	-0.40964 Hartree
26	-	0	-0.18250 Hartree
27	-	0	-0.17426 Hartree
28	-	0	-0.16960 Hartree
29	-	0	-0.11729 Hartree
30	-	0	-0.10102 Hartree
31	-	0	-0.07973 Hartree
32	-	0	-0.01300 Hartree
33	-	0	-0.00777 Hartree
34	-	0	-0.00276 Hartree
35	-	0	0.01553 Hartree
36	-	0	0.03202 Hartree
37	-	0	0.04901 Hartree
38	-	0	0.12103 Hartree
39	-	0	0.13637 Hartree
40	-	0	0.14973 Hartree
41	-	0	0.15270 Hartree
42	-	0	0.29602 Hartree
43	-	0	0.35402 Hartree
44	-	0	0.35621 Hartree
45	-	0	0.36791 Hartree
46	-	0	0.37692 Hartree
47	-	0	0.38679 Hartree
48	-	0	0.41475 Hartree
49	-	0	0.42189 Hartree
50	-	0	0.42977 Hartree
51	-	0	0.44196 Hartree
52	-	0	0.46021 Hartree
53	-	0	0.46165 Hartree
54	-	0	0.49482 Hartree
55	-	0	0.50153 Hartree
56	-	0	0.52130 Hartree
57	-	0	0.55998 Hartree
58	-	0	0.58693 Hartree
59	-	0	0.59950 Hartree
60	-	0	0.60172 Hartree
61	-	0	0.61187 Hartree
62	-	0	0.63556 Hartree
63	-	0	0.67643 Hartree
64	-	0	0.68285 Hartree
65	-	0	0.70335 Hartree
66	-	0	0.72086 Hartree
67	-	0	0.77720 Hartree
68	-	0	0.78257 Hartree
69	-	0	0.80454 Hartree
70	-	0	0.80760 Hartree
71	-	0	0.90181 Hartree
72	-	0	0.94278 Hartree
73	-	0	0.94851 Hartree
74	-	0	0.97874 Hartree
75	-	0	1.00844 Hartree
76	-	0	1.08289 Hartree
77	-	0	1.14042 Hartree
78	-	0	1.19404 Hartree
79	-	0	1.26490 Hartree
80	-	0	1.27189 Hartree
81	-	0	1.29966 Hartree
82	-	0	1.32744 Hartree
83	-	0	1.34405 Hartree
84	-	0	1.38800 Hartree
85	-	0	1.57067 Hartree
86	-	0	1.58344 Hartree
87	-	0	1.62387 Hartree
88	-	0	1.65997 Hartree
89	-	0	1.66056 Hartree
90	-	0	1.70947 Hartree
91	-	0	1.75904 Hartree
92	-	0	1.79386 Hartree
93	-	0	1.84869 Hartree
94	-	0	1.86316 Hartree
95	-	0	1.92101 Hartree
96	-	0	1.93044 Hartree
97	-	0	1.97292 Hartree
98	-	0	1.97870 Hartree
99	-	0	2.03103 Hartree
100	-	0	2.07781 Hartree
101	-	0	2.11133 Hartree
102	-	0	2.12071 Hartree
103	-	0	2.16755 Hartree
104	-	0	2.17423 Hartree
105	-	0	2.38230 Hartree
106	-	0	2.38884 Hartree
107	-	0	2.43261 Hartree
108	-	0	2.50062 Hartree
109	-	0	2.51724 Hartree
110	-	0	2.53081 Hartree
111	-	0	2.55533 Hartree
112	-	0	2.65004 Hartree
113	-	0	2.83556 Hartree
114	-	0	3.15334 Hartree
115	-	0	3.55529 Hartree
116	-	0	3.88272 Hartree
117	-	0	3.94035 Hartree
118	-	0	3.94620 Hartree
119	-	0	4.15578 Hartree
120	-	0	4.16997 Hartree
121	-	0	4.48381 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	N	-0.82401
2	C	0.08004
3	C	-0.24638
4	C	-0.19933
5	C	-0.18897
6	C	-0.20123
7	C	-0.24176
8	H	0.25377
9	H	0.27393
10	H	0.27205
11	H	0.27384
12	H	0.25707
13	H	0.49779
14	H	0.49542
15	H	0.49779

Display Range		- / 121
Orbital	Description	Occupancy	Energy	Actions
1	N1 Cor(1S)	1.999609441	-14.528658302 Hartree
2	N1 Val(2S)	1.416035286	-0.913927947 Hartree
3	N1 Ryd(3S)	0.000084742	1.376873648 Hartree
4	N1 Ryd(4S)	0.000008110	3.402460574 Hartree
5	N1 Val(2p)	1.501489089	-0.541388604 Hartree
6	N1 Ryd(3p)	0.001529129	0.654158626 Hartree
7	N1 Val(2p)	1.402104389	-0.518934839 Hartree
8	N1 Ryd(3p)	0.001150738	0.500696239 Hartree
9	N1 Val(2p)	1.498221679	-0.539658793 Hartree
10	N1 Ryd(3p)	0.000058024	0.581430878 Hartree
11	N1 Ryd(3d)	0.000702409	1.760915393 Hartree
12	N1 Ryd(3d)	0.000656244	1.780677844 Hartree
13	N1 Ryd(3d)	0.001148639	1.598650896 Hartree
14	N1 Ryd(3d)	0.000604198	2.000223402 Hartree
15	N1 Ryd(3d)	0.000612295	1.889820158 Hartree
16	C2 Cor(1S)	1.998859482	-10.297863053 Hartree
17	C2 Val(2S)	0.878590984	-0.370492229 Hartree
18	C2 Ryd(3S)	0.000843650	0.807836806 Hartree
19	C2 Ryd(4S)	0.000052355	3.982917370 Hartree
20	C2 Val(2p)	1.112035332	-0.254444355 Hartree
21	C2 Ryd(3p)	0.004527350	0.667011646 Hartree
22	C2 Val(2p)	0.768641519	-0.238005870 Hartree
23	C2 Ryd(3p)	0.003925060	0.886703061 Hartree
24	C2 Val(2p)	1.146301690	-0.312605950 Hartree
25	C2 Ryd(3p)	0.002589715	0.473831418 Hartree
26	C2 Ryd(3d)	0.000636459	2.207140610 Hartree
27	C2 Ryd(3d)	0.000797319	1.711899113 Hartree
28	C2 Ryd(3d)	0.000317843	1.699892452 Hartree
29	C2 Ryd(3d)	0.001382871	2.163935176 Hartree
30	C2 Ryd(3d)	0.000457193	2.077739749 Hartree
31	C3 Cor(1S)	1.999054329	-10.232105384 Hartree
32	C3 Val(2S)	0.975969831	-0.359861171 Hartree
33	C3 Ryd(3S)	0.000659946	0.964916971 Hartree
34	C3 Ryd(4S)	0.000030665	3.917987748 Hartree
35	C3 Val(2p)	1.147140491	-0.226799907 Hartree
36	C3 Ryd(3p)	0.004050837	0.842963624 Hartree
37	C3 Val(2p)	1.111099444	-0.225026723 Hartree
38	C3 Ryd(3p)	0.004359838	0.646619621 Hartree
39	C3 Val(2p)	1.000563114	-0.276218434 Hartree
40	C3 Ryd(3p)	0.000720515	0.464409674 Hartree
41	C3 Ryd(3d)	0.000907166	2.173468997 Hartree
42	C3 Ryd(3d)	0.000363908	1.665252095 Hartree
43	C3 Ryd(3d)	0.000475552	1.715540840 Hartree
44	C3 Ryd(3d)	0.000515368	2.209280484 Hartree
45	C3 Ryd(3d)	0.000472189	2.109296246 Hartree
46	C4 Cor(1S)	1.999152164	-10.219728921 Hartree
47	C4 Val(2S)	0.987284403	-0.347972333 Hartree
48	C4 Ryd(3S)	0.000604828	0.993527594 Hartree
49	C4 Ryd(4S)	0.000024429	3.911889019 Hartree
50	C4 Val(2p)	1.177835337	-0.208852926 Hartree
51	C4 Ryd(3p)	0.005345429	0.856533495 Hartree
52	C4 Val(2p)	1.067191432	-0.195239795 Hartree
53	C4 Ryd(3p)	0.004554408	0.652195652 Hartree
54	C4 Val(2p)	0.954180707	-0.255712542 Hartree
55	C4 Ryd(3p)	0.000394048	0.477223297 Hartree
56	C4 Ryd(3d)	0.000779205	2.184729240 Hartree
57	C4 Ryd(3d)	0.000375927	1.665634983 Hartree
58	C4 Ryd(3d)	0.000425061	1.734996357 Hartree
59	C4 Ryd(3d)	0.000731045	2.200467752 Hartree
60	C4 Ryd(3d)	0.000452812	2.096615563 Hartree
61	C5 Cor(1S)	1.999151091	-10.215079579 Hartree
62	C5 Val(2S)	0.992133110	-0.346017641 Hartree
63	C5 Ryd(3S)	0.000484664	1.004044800 Hartree
64	C5 Ryd(4S)	0.000027122	3.910771038 Hartree
65	C5 Val(2p)	1.042506903	-0.187359385 Hartree
66	C5 Ryd(3p)	0.004129156	0.554173566 Hartree
67	C5 Val(2p)	1.212229041	-0.207775729 Hartree
68	C5 Ryd(3p)	0.005322780	0.963769967 Hartree
69	C5 Val(2p)	0.929846335	-0.250872441 Hartree
70	C5 Ryd(3p)	0.000325172	0.482972060 Hartree
71	C5 Ryd(3d)	0.000656131	2.212374269 Hartree
72	C5 Ryd(3d)	0.000451136	1.772168426 Hartree
73	C5 Ryd(3d)	0.000368114	1.635071557 Hartree
74	C5 Ryd(3d)	0.000891144	2.183433042 Hartree
75	C5 Ryd(3d)	0.000445449	2.100624522 Hartree
76	C6 Cor(1S)	1.999150667	-10.219359897 Hartree
77	C6 Val(2S)	0.986760200	-0.347688401 Hartree
78	C6 Ryd(3S)	0.000601128	0.996957528 Hartree
79	C6 Ryd(4S)	0.000023780	3.906184160 Hartree
80	C6 Val(2p)	1.178047121	-0.208864881 Hartree
81	C6 Ryd(3p)	0.005357022	0.857942342 Hartree
82	C6 Val(2p)	1.066785967	-0.195146085 Hartree
83	C6 Ryd(3p)	0.004546924	0.652078416 Hartree
84	C6 Val(2p)	0.956791136	-0.255670540 Hartree
85	C6 Ryd(3p)	0.000415505	0.477203636 Hartree
86	C6 Ryd(3d)	0.000771099	2.184692432 Hartree
87	C6 Ryd(3d)	0.000376075	1.665779594 Hartree
88	C6 Ryd(3d)	0.000415438	1.734473521 Hartree
89	C6 Ryd(3d)	0.000734995	2.200430264 Hartree
90	C6 Ryd(3d)	0.000453724	2.095914679 Hartree
91	C7 Cor(1S)	1.999058042	-10.233500248 Hartree
92	C7 Val(2S)	0.976115079	-0.360821180 Hartree
93	C7 Ryd(3S)	0.000627661	0.975092256 Hartree
94	C7 Ryd(4S)	0.000030701	3.905114688 Hartree
95	C7 Val(2p)	1.143418918	-0.226989454 Hartree
96	C7 Ryd(3p)	0.004062101	0.843074735 Hartree
97	C7 Val(2p)	1.112262629	-0.226498574 Hartree
98	C7 Ryd(3p)	0.004185091	0.653854154 Hartree
99	C7 Val(2p)	0.998597486	-0.276529273 Hartree
100	C7 Ryd(3p)	0.000648776	0.459423743 Hartree
101	C7 Ryd(3d)	0.000913401	2.177583723 Hartree
102	C7 Ryd(3d)	0.000363049	1.663132740 Hartree
103	C7 Ryd(3d)	0.000489045	1.714834212 Hartree
104	C7 Ryd(3d)	0.000515718	2.203682038 Hartree
105	C7 Ryd(3d)	0.000472690	2.107639656 Hartree
106	H8 Val(1S)	0.745449510	-0.072963439 Hartree
107	H8 Ryd(2S)	0.000783275	0.418822773 Hartree
108	H9 Val(1S)	0.725484340	-0.029564266 Hartree
109	H9 Ryd(2S)	0.000587977	0.432275583 Hartree
110	H10 Val(1S)	0.727377236	-0.024830840 Hartree
111	H10 Ryd(2S)	0.000567784	0.437268037 Hartree
112	H11 Val(1S)	0.725576279	-0.029567487 Hartree
113	H11 Ryd(2S)	0.000587627	0.432166220 Hartree
114	H12 Val(1S)	0.742135836	-0.069484010 Hartree
115	H12 Ryd(2S)	0.000797203	0.407789733 Hartree
116	H13 Val(1S)	0.501228328	-0.129180975 Hartree
117	H13 Ryd(2S)	0.000985740	0.382007975 Hartree
118	H14 Val(1S)	0.503507272	-0.132972654 Hartree
119	H14 Ryd(2S)	0.001071354	0.395164403 Hartree
120	H15 Val(1S)	0.501228328	-0.129180975 Hartree
121	H15 Ryd(2S)	0.000985740	0.382007975 Hartree

Display Range		- / 121
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)N1(C2) 1s(30.44%)p2.28(69.54%)d0.00(0.02%)	1.326449163	-0.601172381 Hartree
2	BD(1)C2(N1) 2s(23.23%)p3.30(76.63%)d0.01(0.15%)	0.700685507	-0.300017543 Hartree
3	BD(1)N1(H13) 1s(23.05%)p3.34(76.89%)d0.00(0.05%)	1.499137205	-0.634635242 Hartree
4	BD(1)H13(N1) 13s(100.00%)	0.501218614	-0.126528989 Hartree
5	BD(1)N1(H14) 1s(23.39%)p3.27(76.56%)d0.00(0.05%)	1.496794437	-0.635763453 Hartree
6	BD(1)H14(N1) 14s(100.00%)	0.503499940	-0.130687987 Hartree
7	BD(1)N1(H15) 1s(23.05%)p3.34(76.89%)d0.00(0.05%)	1.499137205	-0.634635241 Hartree
8	BD(1)H15(N1) 15s(100.00%)	0.501218614	-0.126528989 Hartree
9	BD(1)C2(C3) 2s(38.33%)p1.61(61.64%)d0.00(0.03%)	1.030897681	-0.275605906 Hartree
10	BD(1)C3(C2) 3s(33.53%)p1.98(66.42%)d0.00(0.05%)	0.968731968	-0.238569572 Hartree
11	BD(1)C2(C7) 2s(38.38%)p1.60(61.58%)d0.00(0.03%)	1.030374860	-0.274045045 Hartree
12	BD(1)C7(C2) 7s(33.58%)p1.98(66.38%)d0.00(0.05%)	0.969229698	-0.239102269 Hartree
13	BD(2)C2(C7) 2s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.146657968	-0.313903756 Hartree
14	BD(2)C7(C2) 7s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.998661155	-0.275270738 Hartree
15	BD(1)C3(C4) 3s(36.24%)p1.76(63.72%)d0.00(0.04%)	1.019911341	-0.240109365 Hartree
16	BD(1)C4(C3) 4s(33.87%)p1.95(66.08%)d0.00(0.05%)	0.967907391	-0.216338380 Hartree
17	BD(2)C3(C4) 3s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.000783151	-0.276534270 Hartree
18	BD(2)C4(C3) 4s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.954528034	-0.255508028 Hartree
19	BD(1)C3(H12) 3s(30.18%)p2.31(69.77%)d0.00(0.05%)	1.249468848	-0.316766517 Hartree
20	BD(1)H12(C3) 12s(100.00%)	0.742134520	-0.068774197 Hartree
21	BD(1)C4(C5) 4s(34.75%)p1.88(65.21%)d0.00(0.04%)	1.003389106	-0.220928856 Hartree
22	BD(1)C5(C4) 5s(34.37%)p1.91(65.59%)d0.00(0.04%)	0.993410371	-0.215908891 Hartree
23	BD(1)C4(H11) 4s(31.35%)p2.19(68.60%)d0.00(0.05%)	1.265422100	-0.297274081 Hartree
24	BD(1)H11(C4) 11s(100.00%)	0.725575060	-0.028867697 Hartree
25	BD(1)C5(C6) 5s(34.37%)p1.91(65.58%)d0.00(0.04%)	0.993143519	-0.215706034 Hartree
26	BD(1)C6(C5) 6s(34.77%)p1.87(65.19%)d0.00(0.04%)	1.003380360	-0.220740677 Hartree
27	BD(2)C5(C6) 5s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.930235175	-0.250947402 Hartree
28	BD(2)C6(C5) 6s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.957171663	-0.255999702 Hartree
29	BD(1)C5(H10) 5s(31.22%)p2.20(68.73%)d0.00(0.05%)	1.264669559	-0.292259865 Hartree
30	BD(1)H10(C5) 10s(100.00%)	0.727375994	-0.024125295 Hartree
31	BD(1)C6(C7) 6s(33.86%)p1.95(66.09%)d0.00(0.05%)	0.967216847	-0.216199710 Hartree
32	BD(1)C7(C6) 7s(36.24%)p1.76(63.72%)d0.00(0.04%)	1.020861048	-0.241230209 Hartree
33	BD(1)C6(H9) 6s(31.33%)p2.19(68.61%)d0.00(0.05%)	1.265406457	-0.297171197 Hartree
34	BD(1)H9(C6) 9s(100.00%)	0.725483134	-0.028868116 Hartree
35	BD(1)C7(H8) 7s(30.13%)p2.32(69.81%)d0.00(0.06%)	1.245645932	-0.317763256 Hartree
36	BD(1)H8(C7) 8s(100.00%)	0.745448114	-0.072233033 Hartree
37	CR(1)N1 s(100.00%)p0.00(0.00%)	1.999610069	-14.528764490 Hartree
38	CR(1)C2 s(100.00%)	1.998859546	-10.298231272 Hartree
39	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999055602	-10.232574139 Hartree
40	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999155164	-10.220003750 Hartree
41	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999153521	-10.215434979 Hartree
42	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999153650	-10.219639704 Hartree
43	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999059405	-10.233986773 Hartree
44	RY*(1)N1 s(0.01%)p1.00(81.78%)d0.22(18.21%)	0.001754584	0.858056612 Hartree
45	RY*(2)N1 s(0.00%)p1.00(1.61%)d61.25(98.39%)	0.000819973	1.654122343 Hartree
46	RY*(3)N1 s(23.85%)p3.04(72.58%)d0.15(3.57%)	0.000185046	0.773740343 Hartree
47	RY*(4)N1 s(0.00%)p1.00(74.93%)d0.33(25.07%)	0.000051216	0.746322961 Hartree
48	RY*(5)N1 s(10.49%)p0.01(0.15%)d8.52(89.36%)	0.000025926	2.120859116 Hartree
49	RY*(6)N1 s(58.90%)p0.45(26.79%)d0.24(14.31%)	0.000022789	1.378725320 Hartree
50	RY*(7)N1 s(0.00%)p1.00(23.54%)d3.25(76.46%)	0.000006237	1.556569467 Hartree
51	RY*(8)N1 s(0.91%)p19.95(18.06%)d89.50(81.03%)	0.000013743	1.596983697 Hartree
52	RY*(9)N1 s(89.33%)p0.00(0.18%)d0.12(10.48%)	0.000000426	3.110922364 Hartree
53	RY*(10)N1 s(16.58%)p0.03(0.50%)d5.00(82.93%)	0.000006390	1.742007757 Hartree
54	RY*(1)C2 s(0.18%)p99.99(94.38%)d30.75(5.44%)	0.004732526	0.767866128 Hartree
55	RY*(2)C2 s(8.77%)p8.99(78.91%)d1.40(12.32%)	0.003678019	1.124930996 Hartree
56	RY*(3)C2 s(0.00%)p1.00(92.82%)d0.08(7.18%)	0.002269383	0.562401668 Hartree
57	RY*(4)C2 s(0.00%)p1.00(0.23%)d99.99(99.77%)	0.000933212	1.708880710 Hartree
58	RY*(5)C2 s(44.45%)p0.45(20.06%)d0.80(35.49%)	0.000345255	1.118425608 Hartree
59	RY*(6)C2 s(35.09%)p0.05(1.81%)d1.80(63.10%)	0.000180889	1.683503243 Hartree
60	RY*(7)C2 s(0.00%)p1.00(6.96%)d13.37(93.04%)	0.000146003	1.615638412 Hartree
61	RY*(8)C2 s(8.18%)p0.53(4.34%)d10.70(87.48%)	0.000141906	2.011871214 Hartree
62	RY*(9)C2 s(84.60%)p0.00(0.17%)d0.18(15.23%)	0.000048382	3.717709631 Hartree
63	RY*(10)C2 s(18.79%)p0.03(0.48%)d4.30(80.73%)	0.000007683	2.356071854 Hartree
64	RY*(1)C3 s(0.04%)p99.99(93.68%)d99.99(6.28%)	0.004164484	1.052532266 Hartree
65	RY*(2)C3 s(0.66%)p99.99(96.18%)d4.79(3.16%)	0.002538969	0.602895960 Hartree
66	RY*(3)C3 s(0.00%)p1.00(51.77%)d0.93(48.23%)	0.001000262	1.078222918 Hartree
67	RY*(4)C3 s(0.00%)p1.00(39.92%)d1.51(60.08%)	0.000339295	1.204397275 Hartree
68	RY*(5)C3 s(96.78%)p0.01(0.74%)d0.03(2.49%)	0.000252577	0.899492358 Hartree
69	RY*(6)C3 s(5.24%)p0.75(3.92%)d17.34(90.85%)	0.000074012	2.220680847 Hartree
70	RY*(7)C3 s(56.15%)p0.01(0.49%)d0.77(43.36%)	0.000033772	3.193425733 Hartree
71	RY*(8)C3 s(1.89%)p2.68(5.08%)d49.09(93.03%)	0.000020364	2.048968624 Hartree
72	RY*(9)C3 s(0.00%)p1.00(8.34%)d10.98(91.66%)	0.000000382	1.562898252 Hartree
73	RY*(10)C3 s(39.28%)p0.00(0.02%)d1.55(60.70%)	0.000008166	2.830764311 Hartree
74	RY*(1)C4 s(0.41%)p99.99(93.05%)d15.84(6.53%)	0.004895293	1.090753531 Hartree
75	RY*(2)C4 s(0.19%)p99.99(98.25%)d8.26(1.56%)	0.002819514	0.572577149 Hartree
76	RY*(3)C4 s(0.00%)p1.00(18.84%)d4.31(81.16%)	0.000590239	1.521681660 Hartree
77	RY*(4)C4 s(0.00%)p1.00(68.54%)d0.46(31.46%)	0.000257311	0.839381892 Hartree
78	RY*(5)C4 s(92.06%)p0.00(0.08%)d0.09(7.86%)	0.000224562	1.011994640 Hartree
79	RY*(6)C4 s(4.91%)p0.35(1.72%)d19.02(93.37%)	0.000082080	2.136519578 Hartree
80	RY*(7)C4 s(43.58%)p0.02(0.84%)d1.28(55.59%)	0.000043881	3.055699241 Hartree
81	RY*(8)C4 s(50.35%)p0.00(0.02%)d0.99(49.63%)	0.000005347	3.015124456 Hartree
82	RY*(9)C4 s(8.54%)p0.72(6.14%)d9.99(85.32%)	0.000011054	1.996040813 Hartree
83	RY*(10)C4 s(0.00%)p1.00(12.66%)d6.90(87.34%)	0.000000158	1.516586570 Hartree
84	RY*(1)C5 s(0.60%)p99.99(92.20%)d11.91(7.20%)	0.004734950	1.109619552 Hartree
85	RY*(2)C5 s(0.00%)p1.00(98.45%)d0.02(1.55%)	0.002568861	0.575272390 Hartree
86	RY*(3)C5 s(0.00%)p1.00(0.13%)d99.99(99.87%)	0.000526216	1.770280851 Hartree
87	RY*(4)C5 s(0.00%)p1.00(86.72%)d0.15(13.28%)	0.000229051	0.605921509 Hartree
88	RY*(5)C5 s(90.67%)p0.00(0.05%)d0.10(9.29%)	0.000145120	0.951788668 Hartree
89	RY*(6)C5 s(0.00%)p1.00(1.61%)d61.25(98.39%)	0.000094834	2.177796772 Hartree
90	RY*(7)C5 s(59.69%)p0.01(0.40%)d0.67(39.92%)	0.000041428	3.345831189 Hartree
91	RY*(8)C5 s(0.00%)p1.00(13.20%)d6.58(86.80%)	0.000000315	1.514084644 Hartree
92	RY*(9)C5 s(20.29%)p0.33(6.66%)d3.60(73.06%)	0.000008254	2.160190362 Hartree
93	RY*(10)C5 s(28.80%)p0.03(0.75%)d2.45(70.45%)	0.000006174	2.591769704 Hartree
94	RY*(1)C6 s(0.43%)p99.99(93.09%)d15.00(6.47%)	0.004913849	1.090099721 Hartree
95	RY*(2)C6 s(0.15%)p99.99(98.27%)d10.26(1.58%)	0.002804874	0.573704688 Hartree
96	RY*(3)C6 s(0.00%)p1.00(17.59%)d4.68(82.41%)	0.000554923	1.539961267 Hartree
97	RY*(4)C6 s(0.00%)p1.00(70.11%)d0.43(29.89%)	0.000271567	0.817725362 Hartree
98	RY*(5)C6 s(91.20%)p0.00(0.07%)d0.10(8.74%)	0.000216214	1.032239288 Hartree
99	RY*(6)C6 s(6.18%)p0.28(1.75%)d14.91(92.07%)	0.000079921	2.135516206 Hartree
100	RY*(7)C6 s(41.58%)p0.02(0.80%)d1.39(57.62%)	0.000043732	3.012497974 Hartree
101	RY*(8)C6 s(52.38%)p0.00(0.03%)d0.91(47.59%)	0.000005491	3.046330896 Hartree
102	RY*(9)C6 s(8.12%)p0.75(6.09%)d10.57(85.79%)	0.000011232	1.986503072 Hartree
103	RY*(10)C6 s(0.00%)p1.00(12.34%)d7.10(87.66%)	0.000000000	1.520099284 Hartree
104	RY*(1)C7 s(0.02%)p99.99(93.14%)d99.99(6.84%)	0.004055823	1.065639751 Hartree
105	RY*(2)C7 s(0.70%)p99.99(96.76%)d3.63(2.54%)	0.002424119	0.597043300 Hartree
106	RY*(3)C7 s(0.00%)p1.00(48.23%)d1.07(51.77%)	0.001106088	1.121962850 Hartree
107	RY*(4)C7 s(0.00%)p1.00(43.27%)d1.31(56.73%)	0.000331066	1.157881278 Hartree
108	RY*(5)C7 s(96.35%)p0.01(0.69%)d0.03(2.96%)	0.000251223	0.903155825 Hartree
109	RY*(6)C7 s(5.97%)p0.57(3.41%)d15.18(90.62%)	0.000073544	2.237263023 Hartree
110	RY*(7)C7 s(53.15%)p0.01(0.30%)d0.88(46.55%)	0.000034200	3.159813937 Hartree
111	RY*(8)C7 s(1.76%)p3.27(5.77%)d52.41(92.46%)	0.000019344	2.006572341 Hartree
112	RY*(9)C7 s(0.00%)p1.00(8.55%)d10.70(91.45%)	0.000000047	1.556288032 Hartree
113	RY*(10)C7 s(42.09%)p0.00(0.03%)d1.38(57.89%)	0.000007694	2.880826125 Hartree
114	RY*(1)H8 s(100.00%)	0.000784671	0.418092367 Hartree
115	RY*(1)H9 s(100.00%)	0.000589184	0.431579434 Hartree
116	RY*(1)H10 s(100.00%)	0.000569026	0.436562492 Hartree
117	RY*(1)H11 s(100.00%)	0.000588846	0.431466431 Hartree
118	RY*(1)H12 s(100.00%)	0.000798518	0.407079920 Hartree
119	RY*(1)H13 s(100.00%)	0.000995454	0.379355989 Hartree
120	RY*(1)H14 s(100.00%)	0.001078685	0.392879736 Hartree
121	RY*(1)H15 s(100.00%)	0.000995454	0.379355989 Hartree

Display Range		- / 121
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)N1-C2	1, 2	1.995096655	-0.955676783 Hartree
2	BD(1)N1-H13	3, 4	1.991374228	-0.885736353 Hartree
3	BD(1)N1-H14	5, 6	1.994038582	-0.888357434 Hartree
4	BD(1)N1-H15	7, 8	1.991374229	-0.885736353 Hartree
5	BD(1)C2-C3	9, 10	1.980047048	-0.867958246 Hartree
6	BD(1)C2-C7	11, 12	1.980263433	-0.868069421 Hartree
7	BD(2)C2-C7	13, 14	1.729273760	-0.430492216 Hartree
8	BD(1)C3-C4	15, 16	1.976071522	-0.835643947 Hartree
9	BD(2)C3-C4	17, 18	1.649679115	-0.399806116 Hartree
10	BD(1)C3-H12	19, 20	1.981522531	-0.690267476 Hartree
11	BD(1)C4-C5	21, 22	1.984312717	-0.826039133 Hartree
12	BD(1)C4-H11	23, 24	1.982086303	-0.666595605 Hartree
13	BD(1)C5-C6	25, 26	1.984072091	-0.825771689 Hartree
14	BD(2)C5-C6	27, 28	1.609624039	-0.387468767 Hartree
15	BD(1)C5-H10	29, 30	1.982770775	-0.662108808 Hartree
16	BD(1)C6-C7	31, 32	1.976221150	-0.836357829 Hartree
17	BD(1)C6-H9	33, 34	1.981983611	-0.666391946 Hartree
18	BD(1)C7-H8	35, 36	1.980778844	-0.692238030 Hartree
19	CR(1)N1	37	1.999610069	-14.528764490 Hartree
20	CR(1)C2	38	1.998859546	-10.298231272 Hartree
21	CR(1)C3	39	1.999055602	-10.232574139 Hartree
22	CR(1)C4	40	1.999155164	-10.220003750 Hartree
23	CR(1)C5	41	1.999153521	-10.215434979 Hartree
24	CR(1)C6	42	1.999153650	-10.219639704 Hartree
25	CR(1)C7	43	1.999059405	-10.233986773 Hartree
26	RY*(1)N1	44	0.001754584	0.858056612 Hartree
27	RY*(2)N1	45	0.000819973	1.654122343 Hartree
28	RY*(3)N1	46	0.000185046	0.773740343 Hartree
29	RY*(4)N1	47	0.000051216	0.746322961 Hartree
30	RY*(5)N1	48	0.000025926	2.120859116 Hartree
31	RY*(6)N1	49	0.000022789	1.378725320 Hartree
32	RY*(7)N1	50	0.000006237	1.556569467 Hartree
33	RY*(8)N1	51	0.000013743	1.596983697 Hartree
34	RY*(9)N1	52	0.000000426	3.110922364 Hartree
35	RY*(10)N1	53	0.000006390	1.742007757 Hartree
36	RY*(1)C2	54	0.004732526	0.767866128 Hartree
37	RY*(2)C2	55	0.003678019	1.124930996 Hartree
38	RY*(3)C2	56	0.002269383	0.562401668 Hartree
39	RY*(4)C2	57	0.000933212	1.708880710 Hartree
40	RY*(5)C2	58	0.000345255	1.118425608 Hartree
41	RY*(6)C2	59	0.000180889	1.683503243 Hartree
42	RY*(7)C2	60	0.000146003	1.615638412 Hartree
43	RY*(8)C2	61	0.000141906	2.011871214 Hartree
44	RY*(9)C2	62	0.000048382	3.717709631 Hartree
45	RY*(10)C2	63	0.000007683	2.356071854 Hartree
46	RY*(1)C3	64	0.004164484	1.052532266 Hartree
47	RY*(2)C3	65	0.002538969	0.602895960 Hartree
48	RY*(3)C3	66	0.001000262	1.078222918 Hartree
49	RY*(4)C3	67	0.000339295	1.204397275 Hartree
50	RY*(5)C3	68	0.000252577	0.899492358 Hartree
51	RY*(6)C3	69	0.000074012	2.220680847 Hartree
52	RY*(7)C3	70	0.000033772	3.193425733 Hartree
53	RY*(8)C3	71	0.000020364	2.048968624 Hartree
54	RY*(9)C3	72	0.000000382	1.562898252 Hartree
55	RY*(10)C3	73	0.000008166	2.830764311 Hartree
56	RY*(1)C4	74	0.004895293	1.090753531 Hartree
57	RY*(2)C4	75	0.002819514	0.572577149 Hartree
58	RY*(3)C4	76	0.000590239	1.521681660 Hartree
59	RY*(4)C4	77	0.000257311	0.839381892 Hartree
60	RY*(5)C4	78	0.000224562	1.011994640 Hartree
61	RY*(6)C4	79	0.000082080	2.136519578 Hartree
62	RY*(7)C4	80	0.000043881	3.055699241 Hartree
63	RY*(8)C4	81	0.000005347	3.015124456 Hartree
64	RY*(9)C4	82	0.000011054	1.996040813 Hartree
65	RY*(10)C4	83	0.000000158	1.516586570 Hartree
66	RY*(1)C5	84	0.004734950	1.109619552 Hartree
67	RY*(2)C5	85	0.002568861	0.575272390 Hartree
68	RY*(3)C5	86	0.000526216	1.770280851 Hartree
69	RY*(4)C5	87	0.000229051	0.605921509 Hartree
70	RY*(5)C5	88	0.000145120	0.951788668 Hartree
71	RY*(6)C5	89	0.000094834	2.177796772 Hartree
72	RY*(7)C5	90	0.000041428	3.345831189 Hartree
73	RY*(8)C5	91	0.000000315	1.514084644 Hartree
74	RY*(9)C5	92	0.000008254	2.160190362 Hartree
75	RY*(10)C5	93	0.000006174	2.591769704 Hartree
76	RY*(1)C6	94	0.004913849	1.090099721 Hartree
77	RY*(2)C6	95	0.002804874	0.573704688 Hartree
78	RY*(3)C6	96	0.000554923	1.539961267 Hartree
79	RY*(4)C6	97	0.000271567	0.817725362 Hartree
80	RY*(5)C6	98	0.000216214	1.032239288 Hartree
81	RY*(6)C6	99	0.000079921	2.135516206 Hartree
82	RY*(7)C6	100	0.000043732	3.012497974 Hartree
83	RY*(8)C6	101	0.000005491	3.046330896 Hartree
84	RY*(9)C6	102	0.000011232	1.986503072 Hartree
85	RY*(10)C6	103	0.000000000	1.520099284 Hartree
86	RY*(1)C7	104	0.004055823	1.065639751 Hartree
87	RY*(2)C7	105	0.002424119	0.597043300 Hartree
88	RY*(3)C7	106	0.001106088	1.121962850 Hartree
89	RY*(4)C7	107	0.000331066	1.157881278 Hartree
90	RY*(5)C7	108	0.000251223	0.903155825 Hartree
91	RY*(6)C7	109	0.000073544	2.237263023 Hartree
92	RY*(7)C7	110	0.000034200	3.159813937 Hartree
93	RY*(8)C7	111	0.000019344	2.006572341 Hartree
94	RY*(9)C7	112	0.000000047	1.556288032 Hartree
95	RY*(10)C7	113	0.000007694	2.880826125 Hartree
96	RY*(1)H8	114	0.000784671	0.418092367 Hartree
97	RY*(1)H9	115	0.000589184	0.431579434 Hartree
98	RY*(1)H10	116	0.000569026	0.436562492 Hartree
99	RY*(1)H11	117	0.000588846	0.431466431 Hartree
100	RY*(1)H12	118	0.000798518	0.407079920 Hartree
101	RY*(1)H13	119	0.000995454	0.379355989 Hartree
102	RY*(1)H14	120	0.001078685	0.392879736 Hartree
103	RY*(1)H15	121	0.000995454	0.379355989 Hartree
104	BD*(1)N1-C2		0.032038014	0.054486859 Hartree
105	BD*(1)N1-H13		0.008981590	0.124572122 Hartree
106	BD*(1)N1-H14		0.006255795	0.121905994 Hartree
107	BD*(1)N1-H15		0.008981590	0.124572122 Hartree
108	BD*(1)C2-C3		0.019582601	0.353782769 Hartree
109	BD*(1)C2-C7		0.019341124	0.354922108 Hartree
110	BD*(2)C2-C7		0.416045364	-0.158682278 Hartree
111	BD*(1)C3-C4		0.011747209	0.379196202 Hartree
112	BD*(2)C3-C4		0.305632070	-0.132236181 Hartree
113	BD*(1)C3-H12		0.010080837	0.304726761 Hartree
114	BD*(1)C4-C5		0.012486758	0.389201386 Hartree
115	BD*(1)C4-H11		0.008910857	0.340453827 Hartree
116	BD*(1)C5-C6		0.012451787	0.389324979 Hartree
117	BD*(2)C5-C6		0.277782799	-0.119478338 Hartree
118	BD*(1)C5-H10		0.009274778	0.345723648 Hartree
119	BD*(1)C6-C7		0.011856743	0.378927910 Hartree
120	BD*(1)C6-H9		0.008905979	0.340352633 Hartree
121	BD*(1)C7-H8		0.010315201	0.302241741 Hartree

LAWS OF PROGRAMMING DEFINITION: A WORKING PROGRAM IS ONE THAT HAS ONLY UNOBSERVED BUGS.