WebMO Job Summary

Overview

Quantity	Value
Route	#N M062X/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C6H7N
Symmetry	CS
Basis	6-31G(d)
RM062X Energy	-287.46853154 Hartree
Dipole Moment	1.6617 Debye
Server	batch (202875)
CPU time	91.2 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	0.274080
2	C	-0.194171
3	C	-0.168037
4	C	-0.172554
5	C	-0.168037
6	C	-0.194171
7	H	0.148079
8	H	0.158575
9	H	0.154807
10	H	0.158575
11	H	0.148079
12	N	-0.819856
13	H	0.337315
14	H	0.337315

Molecular Orbitals

Display Range		- / 119
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-14.75974 Hartree
2	-	2	-10.58367 Hartree
3	-	2	-10.54269 Hartree
4	-	2	-10.54267 Hartree
5	-	2	-10.53770 Hartree
6	-	2	-10.53770 Hartree
7	-	2	-10.53258 Hartree
8	-	2	-1.02073 Hartree
9	-	2	-0.93100 Hartree
10	-	2	-0.83189 Hartree
11	-	2	-0.81095 Hartree
12	-	2	-0.68719 Hartree
13	-	2	-0.67080 Hartree
14	-	2	-0.59127 Hartree
15	-	2	-0.57352 Hartree
16	-	2	-0.54159 Hartree
17	-	2	-0.49112 Hartree
18	-	2	-0.48309 Hartree
19	-	2	-0.47570 Hartree
20	-	2	-0.44743 Hartree
21	-	2	-0.40838 Hartree
22	-	2	-0.39066 Hartree
23	-	2	-0.36926 Hartree
24	-	2	-0.29502 Hartree
25	-	2	-0.24982 Hartree
26	-	0	0.04440 Hartree
27	-	0	0.05952 Hartree
28	-	0	0.12876 Hartree
29	-	0	0.14862 Hartree
30	-	0	0.17157 Hartree
31	-	0	0.21180 Hartree
32	-	0	0.21626 Hartree
33	-	0	0.22999 Hartree
34	-	0	0.24409 Hartree
35	-	0	0.24536 Hartree
36	-	0	0.31108 Hartree
37	-	0	0.35572 Hartree
38	-	0	0.37055 Hartree
39	-	0	0.39592 Hartree
40	-	0	0.40627 Hartree
41	-	0	0.51902 Hartree
42	-	0	0.58382 Hartree
43	-	0	0.59530 Hartree
44	-	0	0.60018 Hartree
45	-	0	0.62572 Hartree
46	-	0	0.65196 Hartree
47	-	0	0.65865 Hartree
48	-	0	0.66100 Hartree
49	-	0	0.66214 Hartree
50	-	0	0.67740 Hartree
51	-	0	0.67750 Hartree
52	-	0	0.68926 Hartree
53	-	0	0.72697 Hartree
54	-	0	0.73766 Hartree
55	-	0	0.77589 Hartree
56	-	0	0.82235 Hartree
57	-	0	0.86148 Hartree
58	-	0	0.91113 Hartree
59	-	0	0.91205 Hartree
60	-	0	0.92303 Hartree
61	-	0	0.93037 Hartree
62	-	0	0.96584 Hartree
63	-	0	0.97409 Hartree
64	-	0	0.99426 Hartree
65	-	0	1.00481 Hartree
66	-	0	1.02943 Hartree
67	-	0	1.03487 Hartree
68	-	0	1.07521 Hartree
69	-	0	1.09421 Hartree
70	-	0	1.15479 Hartree
71	-	0	1.17457 Hartree
72	-	0	1.23019 Hartree
73	-	0	1.24846 Hartree
74	-	0	1.32421 Hartree
75	-	0	1.37062 Hartree
76	-	0	1.43427 Hartree
77	-	0	1.49016 Hartree
78	-	0	1.50243 Hartree
79	-	0	1.54514 Hartree
80	-	0	1.55484 Hartree
81	-	0	1.57554 Hartree
82	-	0	1.58053 Hartree
83	-	0	1.80360 Hartree
84	-	0	1.83550 Hartree
85	-	0	1.89408 Hartree
86	-	0	1.93210 Hartree
87	-	0	1.94196 Hartree
88	-	0	1.99230 Hartree
89	-	0	2.02165 Hartree
90	-	0	2.04608 Hartree
91	-	0	2.11478 Hartree
92	-	0	2.14108 Hartree
93	-	0	2.14407 Hartree
94	-	0	2.18876 Hartree
95	-	0	2.23056 Hartree
96	-	0	2.23690 Hartree
97	-	0	2.30087 Hartree
98	-	0	2.31882 Hartree
99	-	0	2.35313 Hartree
100	-	0	2.49907 Hartree
101	-	0	2.50649 Hartree
102	-	0	2.52555 Hartree
103	-	0	2.61321 Hartree
104	-	0	2.62078 Hartree
105	-	0	2.70489 Hartree
106	-	0	2.75785 Hartree
107	-	0	2.77121 Hartree
108	-	0	2.77321 Hartree
109	-	0	2.85655 Hartree
110	-	0	2.90960 Hartree
111	-	0	3.10791 Hartree
112	-	0	3.43963 Hartree
113	-	0	3.87476 Hartree
114	-	0	4.12419 Hartree
115	-	0	4.15670 Hartree
116	-	0	4.16906 Hartree
117	-	0	4.36852 Hartree
118	-	0	4.39889 Hartree
119	-	0	4.72999 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	0.17220
2	C	-0.29224
3	C	-0.22363
4	C	-0.28293
5	C	-0.22363
6	C	-0.29224
7	H	0.23640
8	H	0.24260
9	H	0.24212
10	H	0.24260
11	H	0.23640
12	N	-0.86212
13	H	0.40223
14	H	0.40223

Natural Atomic Orbitals

Display Range		- / 119
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999996887	-10.583633841 Hartree
2	C1 Val(2s)	0.847404736	-0.057099086 Hartree
3	C1 Ryd(3s)	0.000863354	1.057977509 Hartree
4	C1 Ryd(4s)	0.000089365	4.196416915 Hartree
5	C1 Val(2p)	0.963559966	-0.095860326 Hartree
6	C1 Ryd(3p)	0.001034718	0.724604708 Hartree
7	C1 Val(2p)	0.903599575	0.018122738 Hartree
8	C1 Ryd(3p)	0.005157347	1.061283968 Hartree
9	C1 Val(2p)	1.097688204	-0.011291798 Hartree
10	C1 Ryd(3p)	0.003827170	0.975731284 Hartree
11	C1 Ryd(3d)	0.001767969	2.004981943 Hartree
12	C1 Ryd(3d)	0.000609669	1.981934769 Hartree
13	C1 Ryd(3d)	0.000784440	2.508314033 Hartree
14	C1 Ryd(3d)	0.000695040	2.376659871 Hartree
15	C1 Ryd(3d)	0.000719867	2.457324389 Hartree
16	C2 Cor(1s)	1.999996886	-10.537700661 Hartree
17	C2 Val(2s)	0.952809645	-0.086970171 Hartree
18	C2 Ryd(3s)	0.000563869	1.334766874 Hartree
19	C2 Ryd(4s)	0.000046383	4.032939339 Hartree
20	C2 Val(2p)	1.069287708	-0.103641541 Hartree
21	C2 Ryd(3p)	0.000857867	0.689396154 Hartree
22	C2 Val(2p)	1.105184221	-0.012273235 Hartree
23	C2 Ryd(3p)	0.004089824	0.885394069 Hartree
24	C2 Val(2p)	1.152146100	-0.032843578 Hartree
25	C2 Ryd(3p)	0.004149802	1.074986576 Hartree
26	C2 Ryd(3d)	0.000440732	1.959365671 Hartree
27	C2 Ryd(3d)	0.000389349	1.895824869 Hartree
28	C2 Ryd(3d)	0.000891192	2.411431784 Hartree
29	C2 Ryd(3d)	0.000654445	2.386667086 Hartree
30	C2 Ryd(3d)	0.000731044	2.353995238 Hartree
31	C3 Cor(1s)	1.999996881	-10.542607262 Hartree
32	C3 Val(2s)	0.961486039	-0.090904677 Hartree
33	C3 Ryd(3s)	0.000545379	1.394436171 Hartree
34	C3 Ryd(4s)	0.000035751	3.956289138 Hartree
35	C3 Val(2p)	0.985476121	-0.094177006 Hartree
36	C3 Ryd(3p)	0.000539230	0.685180771 Hartree
37	C3 Val(2p)	1.092413455	-0.001771257 Hartree
38	C3 Ryd(3p)	0.004396636	0.849474691 Hartree
39	C3 Val(2p)	1.170337315	-0.030499323 Hartree
40	C3 Ryd(3p)	0.005108040	1.082315246 Hartree
41	C3 Ryd(3d)	0.000621505	1.968148238 Hartree
42	C3 Ryd(3d)	0.000407704	1.890154274 Hartree
43	C3 Ryd(3d)	0.000843077	2.415467214 Hartree
44	C3 Ryd(3d)	0.000620189	2.370597160 Hartree
45	C3 Ryd(3d)	0.000804932	2.346539695 Hartree
46	C4 Cor(1s)	1.999996844	-10.532581270 Hartree
47	C4 Val(2s)	0.959806572	-0.086118959 Hartree
48	C4 Ryd(3s)	0.000484961	1.406829298 Hartree
49	C4 Ryd(4s)	0.000029687	3.957449196 Hartree
50	C4 Val(2p)	1.049429944	-0.095390709 Hartree
51	C4 Ryd(3p)	0.001130457	0.689826848 Hartree
52	C4 Val(2p)	1.201471705	-0.038257281 Hartree
53	C4 Ryd(3p)	0.004823986	1.178432564 Hartree
54	C4 Val(2p)	1.058350301	0.010699909 Hartree
55	C4 Ryd(3p)	0.004271374	0.747649997 Hartree
56	C4 Ryd(3d)	0.000366195	1.863960678 Hartree
57	C4 Ryd(3d)	0.000477750	2.000562410 Hartree
58	C4 Ryd(3d)	0.000680320	2.436534337 Hartree
59	C4 Ryd(3d)	0.000916918	2.244838701 Hartree
60	C4 Ryd(3d)	0.000688105	2.457101866 Hartree
61	C5 Cor(1s)	1.999996881	-10.542607262 Hartree
62	C5 Val(2s)	0.961486039	-0.090904677 Hartree
63	C5 Ryd(3s)	0.000545379	1.394436171 Hartree
64	C5 Ryd(4s)	0.000035751	3.956289137 Hartree
65	C5 Val(2p)	0.985476121	-0.094177006 Hartree
66	C5 Ryd(3p)	0.000539230	0.685180771 Hartree
67	C5 Val(2p)	1.092413455	-0.001771257 Hartree
68	C5 Ryd(3p)	0.004396636	0.849474691 Hartree
69	C5 Val(2p)	1.170337315	-0.030499323 Hartree
70	C5 Ryd(3p)	0.005108040	1.082315246 Hartree
71	C5 Ryd(3d)	0.000621505	1.968148238 Hartree
72	C5 Ryd(3d)	0.000407704	1.890154274 Hartree
73	C5 Ryd(3d)	0.000843077	2.415467214 Hartree
74	C5 Ryd(3d)	0.000620189	2.370597160 Hartree
75	C5 Ryd(3d)	0.000804932	2.346539695 Hartree
76	C6 Cor(1s)	1.999996886	-10.537700661 Hartree
77	C6 Val(2s)	0.952809645	-0.086970171 Hartree
78	C6 Ryd(3s)	0.000563869	1.334766873 Hartree
79	C6 Ryd(4s)	0.000046383	4.032939339 Hartree
80	C6 Val(2p)	1.069287708	-0.103641541 Hartree
81	C6 Ryd(3p)	0.000857867	0.689396154 Hartree
82	C6 Val(2p)	1.105184221	-0.012273235 Hartree
83	C6 Ryd(3p)	0.004089824	0.885394069 Hartree
84	C6 Val(2p)	1.152146100	-0.032843578 Hartree
85	C6 Ryd(3p)	0.004149802	1.074986576 Hartree
86	C6 Ryd(3d)	0.000440732	1.959365671 Hartree
87	C6 Ryd(3d)	0.000389349	1.895824869 Hartree
88	C6 Ryd(3d)	0.000891192	2.411431784 Hartree
89	C6 Ryd(3d)	0.000654445	2.386667086 Hartree
90	C6 Ryd(3d)	0.000731044	2.353995238 Hartree
91	H7 Val(1s)	0.762706041	0.127325311 Hartree
92	H7 Ryd(2s)	0.000891074	0.638888110 Hartree
93	H8 Val(1s)	0.756686795	0.140834677 Hartree
94	H8 Ryd(2s)	0.000715719	0.631829917 Hartree
95	H9 Val(1s)	0.757220666	0.145261173 Hartree
96	H9 Ryd(2s)	0.000656898	0.632873008 Hartree
97	H10 Val(1s)	0.756686795	0.140834677 Hartree
98	H10 Ryd(2s)	0.000715719	0.631829917 Hartree
99	H11 Val(1s)	0.762706041	0.127325311 Hartree
100	H11 Ryd(2s)	0.000891074	0.638888110 Hartree
101	N12 Cor(1s)	1.999998993	-14.759700981 Hartree
102	N12 Val(2s)	1.362126289	-0.488917695 Hartree
103	N12 Ryd(3s)	0.000106667	1.698408578 Hartree
104	N12 Ryd(4s)	0.000022464	3.662743695 Hartree
105	N12 Val(2p)	1.771343154	-0.286564521 Hartree
106	N12 Ryd(3p)	0.003783530	0.842339887 Hartree
107	N12 Val(2p)	1.313907656	-0.201852547 Hartree
108	N12 Ryd(3p)	0.002303986	0.852459461 Hartree
109	N12 Val(2p)	1.399964867	-0.225688646 Hartree
110	N12 Ryd(3p)	0.001884503	1.090731603 Hartree
111	N12 Ryd(3d)	0.001409589	1.963502758 Hartree
112	N12 Ryd(3d)	0.002171057	2.130524749 Hartree
113	N12 Ryd(3d)	0.000406281	2.221453314 Hartree
114	N12 Ryd(3d)	0.001691220	2.273170896 Hartree
115	N12 Ryd(3d)	0.000995981	2.139312653 Hartree
116	H13 Val(1s)	0.596590436	0.181382381 Hartree
117	H13 Ryd(2s)	0.001179998	0.655936933 Hartree
118	H14 Val(1s)	0.596590436	0.181382381 Hartree
119	H14 Ryd(2s)	0.001179998	0.655936933 Hartree

Natural Hybrid Orbitals

Display Range		- / 119
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999996887	-10.583633841 Hartree
2	CR(1)C2 s(100.00%)	1.999996886	-10.537700661 Hartree
3	CR(1)C3 s(100.00%)	1.999996881	-10.542607262 Hartree
4	CR(1)C4 s(100.00%)	1.999996844	-10.532581270 Hartree
5	CR(1)C5 s(100.00%)	1.999996881	-10.542607262 Hartree
6	CR(1)C6 s(100.00%)	1.999996886	-10.537700661 Hartree
7	CR(1)N12 s(100.00%)	1.999998993	-14.759700981 Hartree
8	LP(1)N12 s(13.16%)p6.60(86.76%)d0.01(0.08%)	1.866752858	-0.336436274 Hartree
9	BD(1)C1(C2) 1s(35.48%)p1.82(64.48%)d0.00(0.04%)	1.017863762	-0.020029789 Hartree
10	BD(1)C2(C1) 2s(34.73%)p1.88(65.21%)d0.00(0.06%)	0.979844422	0.003508371 Hartree
11	BD(1)C1(C6) 1s(35.48%)p1.82(64.48%)d0.00(0.04%)	1.017869327	-0.020038994 Hartree
12	BD(1)C6(C1) 6s(34.73%)p1.88(65.21%)d0.00(0.06%)	0.979860959	0.003499561 Hartree
13	BD(2)C1(C6) 1s(0.01%)p99.99(99.95%)d3.83(0.04%)	0.964016003	-0.097211501 Hartree
14	BD(2)C6(C1) 6s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.069755772	-0.104064273 Hartree
15	BD(1)C1(N12) 1s(28.85%)p2.46(71.07%)d0.00(0.08%)	0.815897630	-0.001138307 Hartree
16	BD(1)N12(C1) 12s(36.26%)p1.75(63.64%)d0.00(0.10%)	1.193393780	-0.249068225 Hartree
17	BD(1)C2(C3) 2s(36.26%)p1.76(63.68%)d0.00(0.06%)	1.003213196	0.003646363 Hartree
18	BD(1)C3(C2) 3s(35.41%)p1.82(64.54%)d0.00(0.06%)	0.988800889	0.009488214 Hartree
19	BD(2)C2(C3) 2s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.069765520	-0.104031859 Hartree
20	BD(2)C3(C2) 3s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.985819236	-0.094639493 Hartree
21	BD(1)C2(H11) 2s(28.93%)p2.45(71.00%)d0.00(0.06%)	1.231365654	-0.121593503 Hartree
22	BD(1)H11(C2) 11s(100.00%)	0.762703867	0.128280322 Hartree
23	BD(1)C3(C4) 3s(35.68%)p1.80(64.27%)d0.00(0.06%)	1.002306871	0.004377076 Hartree
24	BD(1)C4(C3) 4s(35.15%)p1.84(64.79%)d0.00(0.06%)	0.993224723	0.010211870 Hartree
25	BD(1)C3(H10) 3s(28.86%)p2.46(71.08%)d0.00(0.06%)	1.237916508	-0.118575231 Hartree
26	BD(1)H10(C3) 10s(100.00%)	0.756685148	0.141673161 Hartree
27	BD(1)C4(C5) 4s(35.15%)p1.84(64.79%)d0.00(0.06%)	0.993224854	0.010212004 Hartree
28	BD(1)C5(C4) 5s(35.68%)p1.80(64.27%)d0.00(0.06%)	1.002306857	0.004377160 Hartree
29	BD(2)C4(C5) 4s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.050048828	-0.096530071 Hartree
30	BD(2)C5(C4) 5s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.985819292	-0.094647511 Hartree
31	BD(1)C4(H9) 4s(29.64%)p2.37(70.30%)d0.00(0.06%)	1.238101321	-0.114900782 Hartree
32	BD(1)H9(C4) 9s(100.00%)	0.757219118	0.146073986 Hartree
33	BD(1)C5(C6) 5s(35.41%)p1.82(64.54%)d0.00(0.06%)	0.988800068	0.009488075 Hartree
34	BD(1)C6(C5) 6s(36.26%)p1.76(63.68%)d0.00(0.06%)	1.003215246	0.003644780 Hartree
35	BD(1)C5(H8) 5s(28.86%)p2.46(71.08%)d0.00(0.06%)	1.237916274	-0.118575109 Hartree
36	BD(1)H8(C5) 8s(100.00%)	0.756685148	0.141673161 Hartree
37	BD(1)C6(H7) 6s(28.94%)p2.45(71.00%)d0.00(0.06%)	1.231348560	-0.121584026 Hartree
38	BD(1)H7(C6) 7s(100.00%)	0.762703867	0.128280322 Hartree
39	BD(1)N12(H13) 12s(25.23%)p2.96(74.65%)d0.00(0.12%)	1.398942816	-0.305177940 Hartree
40	BD(1)H13(N12) 13s(100.00%)	0.596586228	0.183176126 Hartree
41	BD(1)N12(H14) 12s(25.23%)p2.96(74.65%)d0.00(0.12%)	1.398942816	-0.305177940 Hartree
42	BD(1)H14(N12) 14s(100.00%)	0.596586228	0.183176126 Hartree
43	RY(1)C1 s(0.00%)p1.00(93.39%)d0.07(6.60%)	0.004054132	1.093093279 Hartree
44	RY(2)C1 s(2.49%)p35.77(89.02%)d3.41(8.49%)	0.003980635	1.249692003 Hartree
45	RY(3)C1 s(4.71%)p1.30(6.14%)d18.91(89.14%)	0.001970823	1.884770084 Hartree
46	RY(4)C1 s(17.09%)p3.86(66.01%)d0.99(16.91%)	0.000878869	1.163632274 Hartree
47	RY(5)C1 s(0.94%)p0.91(0.86%)d99.99(98.20%)	0.000731581	1.969718741 Hartree
48	RY(6)C1 s(0.00%)p1.00(6.60%)d14.16(93.40%)	0.000269324	2.385701620 Hartree
49	RY(7)C1 s(66.43%)p0.35(23.25%)d0.16(10.32%)	0.000147278	0.990172305 Hartree
50	RY(8)C1 s(39.46%)p0.32(12.75%)d1.21(47.79%)	0.000081336	2.579186457 Hartree
51	RY(9)C1 s(67.86%)p0.03(1.91%)d0.45(30.23%)	0.000040658	3.642052686 Hartree
52	RY(10)C1 s(1.19%)p0.09(0.10%)d82.94(98.71%)	0.000000063	2.379500058 Hartree
53	RY(1)C2 s(0.17%)p99.99(93.37%)d37.80(6.46%)	0.004221921	1.288402848 Hartree
54	RY(2)C2 s(0.28%)p99.99(97.70%)d7.30(2.02%)	0.002334193	0.816059403 Hartree
55	RY(3)C2 s(0.01%)p99.99(87.34%)d99.99(12.65%)	0.000691055	0.839678675 Hartree
56	RY(4)C2 s(1.14%)p8.79(10.02%)d77.92(88.84%)	0.000511511	1.851026789 Hartree
57	RY(5)C2 s(91.00%)p0.01(0.92%)d0.09(8.08%)	0.000172409	1.165547160 Hartree
58	RY(6)C2 s(10.30%)p0.17(1.71%)d8.54(87.99%)	0.000070048	2.372349240 Hartree
59	RY(7)C2 s(87.90%)p0.00(0.33%)d0.13(11.77%)	0.000025111	3.975486892 Hartree
60	RY(8)C2 s(6.25%)p0.41(2.54%)d14.59(91.21%)	0.000018970	2.001026571 Hartree
61	RY(9)C2 s(0.41%)p15.17(6.17%)d99.99(93.42%)	0.000007888	2.268741865 Hartree
62	RY(10)C2 s(2.61%)p0.02(0.05%)d37.33(97.34%)	0.000000284	2.429190321 Hartree
63	RY(1)C3 s(0.20%)p99.99(93.02%)d34.48(6.78%)	0.004719029	1.311233735 Hartree
64	RY(2)C3 s(0.20%)p99.99(98.97%)d4.13(0.83%)	0.002554422	0.764087776 Hartree
65	RY(3)C3 s(0.06%)p6.85(0.41%)d99.99(99.53%)	0.000840692	1.997532777 Hartree
66	RY(4)C3 s(0.00%)p1.00(91.32%)d0.10(8.68%)	0.000380926	0.760964102 Hartree
67	RY(5)C3 s(92.23%)p0.00(0.10%)d0.08(7.67%)	0.000155994	1.206561955 Hartree
68	RY(6)C3 s(5.53%)p0.17(0.96%)d16.91(93.52%)	0.000105181	2.332243003 Hartree
69	RY(7)C3 s(98.78%)p0.00(0.02%)d0.01(1.19%)	0.000028992	4.194075334 Hartree
70	RY(8)C3 s(1.11%)p4.71(5.25%)d84.06(93.64%)	0.000003908	2.094779327 Hartree
71	RY(9)C3 s(0.06%)p99.99(7.67%)d99.99(92.26%)	0.000002203	1.882134407 Hartree
72	RY(10)C3 s(1.88%)p1.30(2.44%)d50.95(95.68%)	0.000000520	2.396987353 Hartree
73	RY(1)C4 s(0.12%)p99.99(92.74%)d60.82(7.14%)	0.004440148	1.313252199 Hartree
74	RY(2)C4 s(0.00%)p1.00(99.16%)d0.01(0.84%)	0.002296379	0.756732807 Hartree
75	RY(3)C4 s(0.00%)p1.00(91.88%)d0.09(8.12%)	0.000805008	0.766928350 Hartree
76	RY(4)C4 s(0.00%)p1.00(2.64%)d36.89(97.36%)	0.000549458	1.965269495 Hartree
77	RY(5)C4 s(0.00%)p1.00(0.89%)d99.99(99.11%)	0.000107869	2.412833453 Hartree
78	RY(6)C4 s(97.12%)p0.00(0.05%)d0.03(2.83%)	0.000097950	1.187862455 Hartree
79	RY(7)C4 s(99.84%)p0.00(0.00%)d0.00(0.15%)	0.000027545	4.139415384 Hartree
80	RY(8)C4 s(0.71%)p10.19(7.25%)d99.99(92.04%)	0.000003182	2.245012363 Hartree
81	RY(9)C4 s(0.05%)p99.99(5.44%)d99.99(94.51%)	0.000000213	1.832654779 Hartree
82	RY(10)C4 s(2.22%)p0.05(0.11%)d43.99(97.67%)	0.000000799	2.345164549 Hartree
83	RY(1)C5 s(0.20%)p99.99(93.02%)d34.50(6.78%)	0.004718961	1.311229086 Hartree
84	RY(2)C5 s(0.20%)p99.99(98.98%)d4.13(0.82%)	0.002554336	0.764075333 Hartree
85	RY(3)C5 s(0.06%)p9.74(0.54%)d99.99(99.41%)	0.000841183	1.996218237 Hartree
86	RY(4)C5 s(0.01%)p1.00(91.14%)d0.10(8.85%)	0.000381591	0.762792027 Hartree
87	RY(5)C5 s(92.23%)p0.00(0.11%)d0.08(7.66%)	0.000155998	1.206460632 Hartree
88	RY(6)C5 s(5.53%)p0.17(0.95%)d16.92(93.52%)	0.000105184	2.332314269 Hartree
89	RY(7)C5 s(98.78%)p0.00(0.02%)d0.01(1.19%)	0.000028992	4.194080574 Hartree
90	RY(8)C5 s(1.11%)p4.73(5.27%)d84.05(93.62%)	0.000003910	2.094203142 Hartree
91	RY(9)C5 s(0.06%)p99.99(7.70%)d99.99(92.24%)	0.000002205	1.882243878 Hartree
92	RY(10)C5 s(1.88%)p1.30(2.44%)d50.95(95.68%)	0.000000520	2.396990540 Hartree
93	RY(1)C6 s(0.17%)p99.99(93.36%)d38.22(6.47%)	0.004224961	1.288377261 Hartree
94	RY(2)C6 s(0.27%)p99.99(97.72%)d7.34(2.01%)	0.002333380	0.815855601 Hartree
95	RY(3)C6 s(0.18%)p99.99(95.40%)d24.46(4.42%)	0.000680705	0.728522959 Hartree
96	RY(4)C6 s(0.80%)p2.55(2.03%)d99.99(97.17%)	0.000527625	1.963052687 Hartree
97	RY(5)C6 s(91.17%)p0.01(0.89%)d0.09(7.94%)	0.000172622	1.164520775 Hartree
98	RY(6)C6 s(10.31%)p0.17(1.71%)d8.54(87.98%)	0.000070048	2.372147372 Hartree
99	RY(7)C6 s(87.96%)p0.00(0.33%)d0.13(11.70%)	0.000025110	3.977044123 Hartree
100	RY(8)C6 s(6.19%)p0.40(2.49%)d14.75(91.32%)	0.000019023	2.000097284 Hartree
101	RY(9)C6 s(0.41%)p15.19(6.17%)d99.99(93.42%)	0.000007887	2.268703725 Hartree
102	RY(10)C6 s(2.61%)p0.02(0.05%)d37.32(97.34%)	0.000000284	2.429221307 Hartree
103	RY(1)H7 s(100.00%)	0.000893248	0.637933098 Hartree
104	RY(1)H8 s(100.00%)	0.000717366	0.630991432 Hartree
105	RY(1)H9 s(100.00%)	0.000658447	0.632060196 Hartree
106	RY(1)H10 s(100.00%)	0.000717366	0.630991432 Hartree
107	RY(1)H11 s(100.00%)	0.000893248	0.637933098 Hartree
108	RY(1)N12 s(2.75%)p31.74(87.22%)d3.65(10.04%)	0.002151552	0.906649320 Hartree
109	RY(2)N12 s(0.00%)p1.00(90.58%)d0.10(9.42%)	0.001778113	1.209243110 Hartree
110	RY(3)N12 s(24.72%)p2.96(73.11%)d0.09(2.17%)	0.000111668	1.099992086 Hartree
111	RY(4)N12 s(0.00%)p1.00(4.45%)d21.46(95.55%)	0.000013194	2.229715458 Hartree
112	RY(5)N12 s(1.84%)p0.14(0.26%)d53.07(97.89%)	0.000011496	2.335581531 Hartree
113	RY(6)N12 s(57.62%)p0.29(16.47%)d0.45(25.91%)	0.000008683	1.785413473 Hartree
114	RY(7)N12 s(0.00%)p1.00(5.14%)d18.47(94.86%)	0.000006127	1.999779028 Hartree
115	RY(8)N12 s(14.02%)p0.93(13.02%)d5.20(72.96%)	0.000003746	1.776276234 Hartree
116	RY(9)N12 s(34.18%)p0.21(7.02%)d1.72(58.80%)	0.000000311	2.206057917 Hartree
117	RY(10)N12 s(65.01%)p0.05(3.04%)d0.49(31.96%)	0.000000088	3.318776406 Hartree
118	RY(1)H13 s(100.00%)	0.001184206	0.654143187 Hartree
119	RY(1)H14 s(100.00%)	0.001184206	0.654143187 Hartree

Natural Bond Orbitals

Display Range		- / 119
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999996887	-10.583633841 Hartree
2	CR(1)C2	2	1.999996886	-10.537700661 Hartree
3	CR(1)C3	3	1.999996881	-10.542607262 Hartree
4	CR(1)C4	4	1.999996844	-10.532581270 Hartree
5	CR(1)C5	5	1.999996881	-10.542607262 Hartree
6	CR(1)C6	6	1.999996886	-10.537700661 Hartree
7	CR(1)N12	7	1.999998993	-14.759700981 Hartree
8	LP(1)N12	8	1.866752858	-0.336436274 Hartree
9	BD(1)C1-C2	9, 10	1.975209993	-0.657410747 Hartree
10	BD(1)C1-C6	11, 12	1.975217360	-0.657417244 Hartree
11	BD(2)C1-C6	13, 14	1.636574571	-0.276058770 Hartree
12	BD(1)C1-N12	15, 16	1.992013889	-0.763627752 Hartree
13	BD(1)C2-C3	17, 18	1.978856500	-0.650008200 Hartree
14	BD(2)C2-C3	19, 20	1.706887842	-0.278958494 Hartree
15	BD(1)C2-H11	21, 22	1.981809550	-0.546730665 Hartree
16	BD(1)C3-C4	23, 24	1.980638883	-0.645802545 Hartree
17	BD(1)C3-H10	25, 26	1.982849633	-0.544376436 Hartree
18	BD(1)C4-C5	27, 28	1.980638973	-0.645802431 Hartree
19	BD(2)C4-C5	29, 30	1.677269684	-0.272857853 Hartree
20	BD(1)C4-H9	31, 32	1.983352386	-0.541272068 Hartree
21	BD(1)C5-C6	33, 34	1.978856369	-0.650007767 Hartree
22	BD(1)C5-H8	35, 36	1.982849406	-0.544376355 Hartree
23	BD(1)C6-H7	37, 38	1.981793315	-0.546727070 Hartree
24	BD(1)N12-H13	39, 40	1.988522218	-0.669909716 Hartree
25	BD(1)N12-H14	41, 42	1.988522218	-0.669909716 Hartree
26	BD*(1)C1-C2		0.022498191	0.640889329 Hartree
27	BD*(1)C1-C6		0.022512926	0.640877811 Hartree
28	BD*(2)C1-C6		0.397197204	0.074782996 Hartree
29	BD*(1)C1-N12		0.017277521	0.513421219 Hartree
30	BD*(1)C2-C3		0.013157586	0.663142777 Hartree
31	BD*(2)C2-C3		0.348696914	0.080287142 Hartree
32	BD*(1)C2-H11		0.012259971	0.553417484 Hartree
33	BD*(1)C3-C4		0.014892711	0.660391491 Hartree
34	BD*(1)C3-H10		0.011752024	0.567474366 Hartree
35	BD*(1)C4-C5		0.014892738	0.660391594 Hartree
36	BD*(2)C4-C5		0.358598436	0.081680271 Hartree
37	BD*(1)C4-H9		0.011968053	0.572445271 Hartree
38	BD*(1)C5-C6		0.013158945	0.663140623 Hartree
39	BD*(1)C5-H8		0.011752016	0.567474407 Hartree
40	BD*(1)C6-H7		0.012259113	0.553423366 Hartree
41	BD*(1)N12-H13		0.007006825	0.547907902 Hartree
42	BD*(1)N12-H14		0.007006825	0.547907902 Hartree
43	RY(1)C1	43	0.004054132	1.093093279 Hartree
44	RY(2)C1	44	0.003980635	1.249692003 Hartree
45	RY(3)C1	45	0.001970823	1.884770084 Hartree
46	RY(4)C1	46	0.000878869	1.163632274 Hartree
47	RY(5)C1	47	0.000731581	1.969718741 Hartree
48	RY(6)C1	48	0.000269324	2.385701620 Hartree
49	RY(7)C1	49	0.000147278	0.990172305 Hartree
50	RY(8)C1	50	0.000081336	2.579186457 Hartree
51	RY(9)C1	51	0.000040658	3.642052686 Hartree
52	RY(10)C1	52	0.000000063	2.379500058 Hartree
53	RY(1)C2	53	0.004221921	1.288402848 Hartree
54	RY(2)C2	54	0.002334193	0.816059403 Hartree
55	RY(3)C2	55	0.000691055	0.839678675 Hartree
56	RY(4)C2	56	0.000511511	1.851026789 Hartree
57	RY(5)C2	57	0.000172409	1.165547160 Hartree
58	RY(6)C2	58	0.000070048	2.372349240 Hartree
59	RY(7)C2	59	0.000025111	3.975486892 Hartree
60	RY(8)C2	60	0.000018970	2.001026571 Hartree
61	RY(9)C2	61	0.000007888	2.268741865 Hartree
62	RY(10)C2	62	0.000000284	2.429190321 Hartree
63	RY(1)C3	63	0.004719029	1.311233735 Hartree
64	RY(2)C3	64	0.002554422	0.764087776 Hartree
65	RY(3)C3	65	0.000840692	1.997532777 Hartree
66	RY(4)C3	66	0.000380926	0.760964102 Hartree
67	RY(5)C3	67	0.000155994	1.206561955 Hartree
68	RY(6)C3	68	0.000105181	2.332243003 Hartree
69	RY(7)C3	69	0.000028992	4.194075334 Hartree
70	RY(8)C3	70	0.000003908	2.094779327 Hartree
71	RY(9)C3	71	0.000002203	1.882134407 Hartree
72	RY(10)C3	72	0.000000520	2.396987353 Hartree
73	RY(1)C4	73	0.004440148	1.313252199 Hartree
74	RY(2)C4	74	0.002296379	0.756732807 Hartree
75	RY(3)C4	75	0.000805008	0.766928350 Hartree
76	RY(4)C4	76	0.000549458	1.965269495 Hartree
77	RY(5)C4	77	0.000107869	2.412833453 Hartree
78	RY(6)C4	78	0.000097950	1.187862455 Hartree
79	RY(7)C4	79	0.000027545	4.139415384 Hartree
80	RY(8)C4	80	0.000003182	2.245012363 Hartree
81	RY(9)C4	81	0.000000213	1.832654779 Hartree
82	RY(10)C4	82	0.000000799	2.345164549 Hartree
83	RY(1)C5	83	0.004718961	1.311229086 Hartree
84	RY(2)C5	84	0.002554336	0.764075333 Hartree
85	RY(3)C5	85	0.000841183	1.996218237 Hartree
86	RY(4)C5	86	0.000381591	0.762792027 Hartree
87	RY(5)C5	87	0.000155998	1.206460632 Hartree
88	RY(6)C5	88	0.000105184	2.332314269 Hartree
89	RY(7)C5	89	0.000028992	4.194080574 Hartree
90	RY(8)C5	90	0.000003910	2.094203142 Hartree
91	RY(9)C5	91	0.000002205	1.882243878 Hartree
92	RY(10)C5	92	0.000000520	2.396990540 Hartree
93	RY(1)C6	93	0.004224961	1.288377261 Hartree
94	RY(2)C6	94	0.002333380	0.815855601 Hartree
95	RY(3)C6	95	0.000680705	0.728522959 Hartree
96	RY(4)C6	96	0.000527625	1.963052687 Hartree
97	RY(5)C6	97	0.000172622	1.164520775 Hartree
98	RY(6)C6	98	0.000070048	2.372147372 Hartree
99	RY(7)C6	99	0.000025110	3.977044123 Hartree
100	RY(8)C6	100	0.000019023	2.000097284 Hartree
101	RY(9)C6	101	0.000007887	2.268703725 Hartree
102	RY(10)C6	102	0.000000284	2.429221307 Hartree
103	RY(1)H7	103	0.000893248	0.637933098 Hartree
104	RY(1)H8	104	0.000717366	0.630991432 Hartree
105	RY(1)H9	105	0.000658447	0.632060196 Hartree
106	RY(1)H10	106	0.000717366	0.630991432 Hartree
107	RY(1)H11	107	0.000893248	0.637933098 Hartree
108	RY(1)N12	108	0.002151552	0.906649320 Hartree
109	RY(2)N12	109	0.001778113	1.209243110 Hartree
110	RY(3)N12	110	0.000111668	1.099992086 Hartree
111	RY(4)N12	111	0.000013194	2.229715458 Hartree
112	RY(5)N12	112	0.000011496	2.335581531 Hartree
113	RY(6)N12	113	0.000008683	1.785413473 Hartree
114	RY(7)N12	114	0.000006127	1.999779028 Hartree
115	RY(8)N12	115	0.000003746	1.776276234 Hartree
116	RY(9)N12	116	0.000000311	2.206057917 Hartree
117	RY(10)N12	117	0.000000088	3.318776406 Hartree
118	RY(1)H13	118	0.001184206	0.654143187 Hartree
119	RY(1)H14	119	0.001184206	0.654143187 Hartree

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