WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C6H7N
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-287.583767966 Hartree
Dipole Moment	2.6760 Debye
Server	short (2750740)
CPU time	34.6 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	5.2996502	0.17677730238
b	2.4730027	0.08249049080
c	1.7043316	0.05685038281

Display Range		- / 119
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-14.33512 Hartree
2	-	2	-10.23246 Hartree
3	-	2	-10.23230 Hartree
4	-	2	-10.22053 Hartree
5	-	2	-10.20224 Hartree
6	-	2	-10.20201 Hartree
7	-	2	-10.19440 Hartree
8	-	2	-0.89324 Hartree
9	-	2	-0.80240 Hartree
10	-	2	-0.74979 Hartree
11	-	2	-0.70433 Hartree
12	-	2	-0.61597 Hartree
13	-	2	-0.59988 Hartree
14	-	2	-0.49046 Hartree
15	-	2	-0.47488 Hartree
16	-	2	-0.47019 Hartree
17	-	2	-0.43210 Hartree
18	-	2	-0.43111 Hartree
19	-	2	-0.39993 Hartree
20	-	2	-0.37221 Hartree
21	-	2	-0.36284 Hartree
22	-	2	-0.36035 Hartree
23	-	2	-0.26024 Hartree
24	-	2	-0.25644 Hartree
25	-	2	-0.24332 Hartree
26	-	0	-0.02834 Hartree
27	-	0	-0.01469 Hartree
28	-	0	0.09778 Hartree
29	-	0	0.11596 Hartree
30	-	0	0.11853 Hartree
31	-	0	0.12791 Hartree
32	-	0	0.14903 Hartree
33	-	0	0.17147 Hartree
34	-	0	0.17709 Hartree
35	-	0	0.18341 Hartree
36	-	0	0.19213 Hartree
37	-	0	0.25165 Hartree
38	-	0	0.28834 Hartree
39	-	0	0.30950 Hartree
40	-	0	0.32325 Hartree
41	-	0	0.44331 Hartree
42	-	0	0.46569 Hartree
43	-	0	0.49085 Hartree
44	-	0	0.51401 Hartree
45	-	0	0.51895 Hartree
46	-	0	0.55065 Hartree
47	-	0	0.55244 Hartree
48	-	0	0.58006 Hartree
49	-	0	0.59466 Hartree
50	-	0	0.59753 Hartree
51	-	0	0.61334 Hartree
52	-	0	0.64982 Hartree
53	-	0	0.65555 Hartree
54	-	0	0.68259 Hartree
55	-	0	0.69030 Hartree
56	-	0	0.72489 Hartree
57	-	0	0.73280 Hartree
58	-	0	0.81899 Hartree
59	-	0	0.83011 Hartree
60	-	0	0.85629 Hartree
61	-	0	0.86159 Hartree
62	-	0	0.88193 Hartree
63	-	0	0.88712 Hartree
64	-	0	0.89964 Hartree
65	-	0	0.91556 Hartree
66	-	0	0.94535 Hartree
67	-	0	0.95228 Hartree
68	-	0	0.98388 Hartree
69	-	0	1.03041 Hartree
70	-	0	1.10083 Hartree
71	-	0	1.13048 Hartree
72	-	0	1.14980 Hartree
73	-	0	1.19291 Hartree
74	-	0	1.25526 Hartree
75	-	0	1.33135 Hartree
76	-	0	1.37133 Hartree
77	-	0	1.40476 Hartree
78	-	0	1.43415 Hartree
79	-	0	1.43697 Hartree
80	-	0	1.47184 Hartree
81	-	0	1.49878 Hartree
82	-	0	1.52133 Hartree
83	-	0	1.70145 Hartree
84	-	0	1.77236 Hartree
85	-	0	1.78763 Hartree
86	-	0	1.81807 Hartree
87	-	0	1.83424 Hartree
88	-	0	1.88182 Hartree
89	-	0	1.89359 Hartree
90	-	0	1.93809 Hartree
91	-	0	1.97503 Hartree
92	-	0	2.06000 Hartree
93	-	0	2.09350 Hartree
94	-	0	2.11085 Hartree
95	-	0	2.13291 Hartree
96	-	0	2.15239 Hartree
97	-	0	2.23515 Hartree
98	-	0	2.26899 Hartree
99	-	0	2.28708 Hartree
100	-	0	2.30018 Hartree
101	-	0	2.31036 Hartree
102	-	0	2.36935 Hartree
103	-	0	2.52918 Hartree
104	-	0	2.55765 Hartree
105	-	0	2.60046 Hartree
106	-	0	2.62277 Hartree
107	-	0	2.66712 Hartree
108	-	0	2.68037 Hartree
109	-	0	2.76322 Hartree
110	-	0	2.76991 Hartree
111	-	0	3.00510 Hartree
112	-	0	3.26891 Hartree
113	-	0	3.96509 Hartree
114	-	0	4.06921 Hartree
115	-	0	4.09437 Hartree
116	-	0	4.18093 Hartree
117	-	0	4.29770 Hartree
118	-	0	4.31284 Hartree
119	-	0	4.59654 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.68699
2	C	-0.00035
3	C	-0.27285
4	C	0.01551
5	N	-0.46545
6	C	0.01698
7	C	-0.27414
8	H	0.23631
9	H	0.23227
10	H	0.23243
11	H	0.23659
12	H	0.23767
13	H	0.24600
14	H	0.24600

Display Range		- / 119
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999398601	-10.063528936 Hartree
2	C1 Val(2S)	1.104521860	-0.267248364 Hartree
3	C1 Ryd(3S)	0.000105437	1.303734826 Hartree
4	C1 Ryd(4S)	0.000006981	4.187203209 Hartree
5	C1 Val(2p)	1.255528330	-0.095640008 Hartree
6	C1 Ryd(3p)	0.002358395	0.656658743 Hartree
7	C1 Val(2p)	1.072451327	-0.083351050 Hartree
8	C1 Ryd(3p)	0.000969731	0.521055370 Hartree
9	C1 Val(2p)	1.248195899	-0.094231620 Hartree
10	C1 Ryd(3p)	0.000183075	0.616843579 Hartree
11	C1 Ryd(3d)	0.000486440	2.065787787 Hartree
12	C1 Ryd(3d)	0.000727794	2.038613218 Hartree
13	C1 Ryd(3d)	0.000551994	1.893673157 Hartree
14	C1 Ryd(3d)	0.000806260	2.196351758 Hartree
15	C1 Ryd(3d)	0.000702178	2.123156606 Hartree
16	C2 Cor(1S)	1.999078919	-10.077956706 Hartree
17	C2 Val(2S)	0.909613583	-0.177777054 Hartree
18	C2 Ryd(3S)	0.000523023	0.988178760 Hartree
19	C2 Ryd(4S)	0.000040885	4.224392197 Hartree
20	C2 Val(2p)	1.081699173	-0.056452562 Hartree
21	C2 Ryd(3p)	0.003777328	0.876646659 Hartree
22	C2 Val(2p)	1.052419364	-0.058974136 Hartree
23	C2 Ryd(3p)	0.005348175	1.144330072 Hartree
24	C2 Val(2p)	0.943738985	-0.106124694 Hartree
25	C2 Ryd(3p)	0.001166190	0.675286163 Hartree
26	C2 Ryd(3d)	0.000811161	2.413656372 Hartree
27	C2 Ryd(3d)	0.000538170	1.908261194 Hartree
28	C2 Ryd(3d)	0.000567356	1.876579670 Hartree
29	C2 Ryd(3d)	0.000698748	2.374784884 Hartree
30	C2 Ryd(3d)	0.000332477	2.263053122 Hartree
31	C3 Cor(1S)	1.999043638	-10.059412243 Hartree
32	C3 Val(2S)	0.982930619	-0.195767237 Hartree
33	C3 Ryd(3S)	0.000553569	1.060593156 Hartree
34	C3 Ryd(4S)	0.000042272	4.135209022 Hartree
35	C3 Val(2p)	1.158816925	-0.058928446 Hartree
36	C3 Ryd(3p)	0.003436223	0.977922777 Hartree
37	C3 Val(2p)	1.106767609	-0.061632968 Hartree
38	C3 Ryd(3p)	0.003723623	0.838408993 Hartree
39	C3 Val(2p)	1.014457115	-0.113440169 Hartree
40	C3 Ryd(3p)	0.000434952	0.623801397 Hartree
41	C3 Ryd(3d)	0.000801938	2.337403957 Hartree
42	C3 Ryd(3d)	0.000319893	1.832321835 Hartree
43	C3 Ryd(3d)	0.000371930	1.882236242 Hartree
44	C3 Ryd(3d)	0.000707035	2.379218768 Hartree
45	C3 Ryd(3d)	0.000438038	2.260639458 Hartree
46	C4 Cor(1S)	1.999199785	-10.109011853 Hartree
47	C4 Val(2S)	0.973039706	-0.209130435 Hartree
48	C4 Ryd(3S)	0.001010700	0.965522075 Hartree
49	C4 Ryd(4S)	0.000069199	4.051729180 Hartree
50	C4 Val(2p)	1.029202097	-0.043289504 Hartree
51	C4 Ryd(3p)	0.005840492	0.944551391 Hartree
52	C4 Val(2p)	1.024762075	-0.035872761 Hartree
53	C4 Ryd(3p)	0.007591627	0.677590511 Hartree
54	C4 Val(2p)	0.938242999	-0.114079222 Hartree
55	C4 Ryd(3p)	0.000892595	0.601704754 Hartree
56	C4 Ryd(3d)	0.001598582	2.299062240 Hartree
57	C4 Ryd(3d)	0.000598332	1.819524661 Hartree
58	C4 Ryd(3d)	0.000583735	1.880920835 Hartree
59	C4 Ryd(3d)	0.001358131	2.313785533 Hartree
60	C4 Ryd(3d)	0.000498217	2.223272010 Hartree
61	N5 Cor(1S)	1.999550624	-14.171263384 Hartree
62	N5 Val(2S)	1.440333542	-0.539552782 Hartree
63	N5 Ryd(3S)	0.000583266	1.714355240 Hartree
64	N5 Ryd(4S)	0.000010388	3.668052124 Hartree
65	N5 Val(2p)	1.180464648	-0.142485785 Hartree
66	N5 Ryd(3p)	0.002543029	1.122076678 Hartree
67	N5 Val(2p)	1.673234915	-0.192375866 Hartree
68	N5 Ryd(3p)	0.004896264	0.896522319 Hartree
69	N5 Val(2p)	1.158310710	-0.162131395 Hartree
70	N5 Ryd(3p)	0.000333561	0.833387908 Hartree
71	N5 Ryd(3d)	0.001237165	2.532661067 Hartree
72	N5 Ryd(3d)	0.000368667	1.954321299 Hartree
73	N5 Ryd(3d)	0.001536254	1.854681343 Hartree
74	N5 Ryd(3d)	0.001250099	2.203182582 Hartree
75	N5 Ryd(3d)	0.000795504	2.234209155 Hartree
76	C6 Cor(1S)	1.999194714	-10.108703306 Hartree
77	C6 Val(2S)	0.972840391	-0.209034907 Hartree
78	C6 Ryd(3S)	0.001002625	0.962005797 Hartree
79	C6 Ryd(4S)	0.000070199	4.052382674 Hartree
80	C6 Val(2p)	1.029119301	-0.043144436 Hartree
81	C6 Ryd(3p)	0.005857334	0.946055369 Hartree
82	C6 Val(2p)	1.024995913	-0.035790438 Hartree
83	C6 Ryd(3p)	0.007582746	0.676822339 Hartree
84	C6 Val(2p)	0.936817204	-0.113922608 Hartree
85	C6 Ryd(3p)	0.000910238	0.601985627 Hartree
86	C6 Ryd(3d)	0.001596224	2.299071668 Hartree
87	C6 Ryd(3d)	0.000598731	1.819615038 Hartree
88	C6 Ryd(3d)	0.000569898	1.880315815 Hartree
89	C6 Ryd(3d)	0.001361418	2.313436301 Hartree
90	C6 Ryd(3d)	0.000498209	2.221845936 Hartree
91	C7 Cor(1S)	1.999045995	-10.059514765 Hartree
92	C7 Val(2S)	0.983765283	-0.196222575 Hartree
93	C7 Ryd(3S)	0.000517512	1.078437592 Hartree
94	C7 Ryd(4S)	0.000040809	4.118300746 Hartree
95	C7 Val(2p)	1.157265682	-0.058250584 Hartree
96	C7 Ryd(3p)	0.003472904	0.977865041 Hartree
97	C7 Val(2p)	1.106920245	-0.062184295 Hartree
98	C7 Ryd(3p)	0.003661072	0.835627374 Hartree
99	C7 Val(2p)	1.016308788	-0.113375344 Hartree
100	C7 Ryd(3p)	0.000487272	0.619145454 Hartree
101	C7 Ryd(3d)	0.000805647	2.340556207 Hartree
102	C7 Ryd(3d)	0.000323640	1.830475286 Hartree
103	C7 Ryd(3d)	0.000369968	1.882557269 Hartree
104	C7 Ryd(3d)	0.000719781	2.372983406 Hartree
105	C7 Ryd(3d)	0.000433686	2.261290895 Hartree
106	H8 Val(1S)	0.762502220	0.081911815 Hartree
107	H8 Ryd(2S)	0.001185909	0.575511468 Hartree
108	H9 Val(1S)	0.766840326	0.086947789 Hartree
109	H9 Ryd(2S)	0.000890144	0.565641566 Hartree
110	H10 Val(1S)	0.766684252	0.087037514 Hartree
111	H10 Ryd(2S)	0.000881744	0.565669820 Hartree
112	H11 Val(1S)	0.762210556	0.081597006 Hartree
113	H11 Ryd(2S)	0.001203478	0.565274542 Hartree
114	H12 Val(1S)	0.761503806	0.079475431 Hartree
115	H12 Ryd(2S)	0.000823910	0.653006581 Hartree
116	H13 Val(1S)	0.753147469	0.080425125 Hartree
117	H13 Ryd(2S)	0.000847584	0.639016274 Hartree
118	H14 Val(1S)	0.753147469	0.080425125 Hartree
119	H14 Ryd(2S)	0.000847584	0.639016274 Hartree

Display Range		- / 119
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(26.47%)p2.78(73.48%)d0.00(0.05%)	0.980561270	-0.103459213 Hartree
2	BD(1)C2(C1) 2s(30.96%)p2.23(69.00%)d0.00(0.03%)	1.018306850	-0.122255431 Hartree
3	BD(1)C1(H12) 1s(24.66%)p3.05(75.28%)d0.00(0.06%)	1.233861805	-0.139596417 Hartree
4	BD(1)H12(C1) 12s(100.00%)	0.761503705	0.079685859 Hartree
5	BD(1)C1(H13) 1s(24.42%)p3.09(75.52%)d0.00(0.06%)	1.234962963	-0.140939845 Hartree
6	BD(1)H13(C1) 13s(100.00%)	0.753147130	0.080819874 Hartree
7	BD(1)C1(H14) 1s(24.42%)p3.09(75.52%)d0.00(0.06%)	1.234962963	-0.140939845 Hartree
8	BD(1)H14(C1) 14s(100.00%)	0.753147130	0.080819874 Hartree
9	BD(1)C2(C3) 2s(34.45%)p1.90(65.51%)d0.00(0.04%)	1.013440415	-0.082750143 Hartree
10	BD(1)C3(C2) 3s(35.02%)p1.85(64.94%)d0.00(0.04%)	0.986888637	-0.063810283 Hartree
11	BD(1)C2(C7) 2s(34.56%)p1.89(65.40%)d0.00(0.04%)	1.013610907	-0.080992602 Hartree
12	BD(1)C7(C2) 7s(35.05%)p1.85(64.90%)d0.00(0.04%)	0.986364800	-0.063122838 Hartree
13	BD(2)C2(C7) 2s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.943851097	-0.106083734 Hartree
14	BD(2)C7(C2) 7s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.016691816	-0.113692436 Hartree
15	BD(1)C3(C4) 3s(34.64%)p1.89(65.32%)d0.00(0.04%)	1.031413111	-0.088394066 Hartree
16	BD(1)C4(C3) 4s(36.79%)p1.72(63.17%)d0.00(0.05%)	0.977785643	-0.063374553 Hartree
17	BD(2)C3(C4) 3s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.014826842	-0.114066132 Hartree
18	BD(2)C4(C3) 4s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.938999618	-0.115558740 Hartree
19	BD(1)C3(H11) 3s(30.31%)p2.30(69.64%)d0.00(0.06%)	1.233524997	-0.148096770 Hartree
20	BD(1)H11(C3) 11s(100.00%)	0.762206448	0.082834744 Hartree
21	BD(1)C4(N5) 4s(29.62%)p2.37(70.27%)d0.00(0.12%)	0.822010578	-0.049951533 Hartree
22	BD(1)N5(C4) 5s(32.91%)p2.04(67.02%)d0.00(0.07%)	1.178762667	-0.260590576 Hartree
23	BD(1)C4(H10) 4s(33.54%)p1.98(66.39%)d0.00(0.07%)	1.233993334	-0.150036538 Hartree
24	BD(1)H10(C4) 10s(100.00%)	0.766679152	0.088448243 Hartree
25	BD(1)N5(C6) 5s(32.91%)p2.04(67.02%)d0.00(0.07%)	1.178825610	-0.260486097 Hartree
26	BD(1)C6(N5) 6s(29.60%)p2.37(70.28%)d0.00(0.12%)	0.821850900	-0.049679167 Hartree
27	BD(2)N5(C6) 5s(0.00%)p1.00(99.86%)d0.00(0.14%)	1.159855344	-0.161569793 Hartree
28	BD(2)C6(N5) 6s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.937473413	-0.114800293 Hartree
29	BD(1)C6(C7) 6s(36.82%)p1.71(63.13%)d0.00(0.05%)	0.978023297	-0.063416659 Hartree
30	BD(1)C7(C6) 7s(34.53%)p1.89(65.43%)d0.00(0.04%)	1.031472162	-0.088759477 Hartree
31	BD(1)C6(H9) 6s(33.52%)p1.98(66.41%)d0.00(0.07%)	1.233865866	-0.149932693 Hartree
32	BD(1)H9(C6) 9s(100.00%)	0.766835178	0.088364377 Hartree
33	BD(1)C7(H8) 7s(30.37%)p2.29(69.57%)d0.00(0.06%)	1.233535660	-0.148452145 Hartree
34	BD(1)H8(C7) 8s(100.00%)	0.762497986	0.083172669 Hartree
35	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999398839	-10.063376125 Hartree
36	CR(1)C2 s(100.00%)	1.999079264	-10.078257441 Hartree
37	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999047115	-10.059900152 Hartree
38	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999203457	-10.109282188 Hartree
39	CR(1)N5 s(100.00%)	1.999550557	-14.171723371 Hartree
40	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999198389	-10.108979304 Hartree
41	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999049465	-10.060016934 Hartree
42	LP(1)N5 s(34.19%)p1.92(65.74%)d0.00(0.07%)	1.942220893	-0.343555543 Hartree
43	RY*(1)C1 s(0.00%)p1.00(91.76%)d0.09(8.24%)	0.002389116	0.788317935 Hartree
44	RY*(2)C1 s(0.00%)p1.00(33.14%)d2.02(66.86%)	0.000485976	1.550222082 Hartree
45	RY*(3)C1 s(11.22%)p7.87(88.30%)d0.04(0.48%)	0.000294315	0.623735028 Hartree
46	RY*(4)C1 s(0.00%)p1.00(61.14%)d0.64(38.86%)	0.000032647	1.135436540 Hartree
47	RY*(5)C1 s(88.80%)p0.13(11.16%)d0.00(0.04%)	0.000008415	1.203910540 Hartree
48	RY*(6)C1 s(7.92%)p0.02(0.13%)d11.60(91.95%)	0.000017848	2.362802941 Hartree
49	RY*(7)C1 s(0.00%)p1.00(5.79%)d16.27(94.21%)	0.000005382	1.858652615 Hartree
50	RY*(8)C1 s(91.99%)p0.00(0.03%)d0.09(7.98%)	0.000006276	4.033951992 Hartree
51	RY*(9)C1 s(0.01%)p99.99(8.23%)d99.99(91.76%)	0.000001368	1.956469348 Hartree
52	RY*(10)C1 s(0.08%)p5.96(0.51%)d99.99(99.41%)	0.000005118	2.073890702 Hartree
53	RY*(1)C2 s(2.53%)p36.26(91.72%)d2.27(5.75%)	0.005601218	1.250265359 Hartree
54	RY*(2)C2 s(0.07%)p99.99(95.85%)d61.43(4.09%)	0.003586690	0.953322506 Hartree
55	RY*(3)C2 s(0.00%)p1.00(77.53%)d0.29(22.47%)	0.001428747	0.945722740 Hartree
56	RY*(4)C2 s(0.00%)p1.00(1.78%)d55.33(98.22%)	0.000638051	1.886101534 Hartree
57	RY*(5)C2 s(84.86%)p0.03(2.85%)d0.14(12.30%)	0.000382846	1.134682367 Hartree
58	RY*(6)C2 s(12.10%)p0.29(3.54%)d6.97(84.37%)	0.000230923	2.175857433 Hartree
59	RY*(7)C2 s(0.00%)p1.00(20.74%)d3.82(79.26%)	0.000092805	1.628261794 Hartree
60	RY*(8)C2 s(33.52%)p0.10(3.45%)d1.88(63.03%)	0.000055916	3.003862590 Hartree
61	RY*(9)C2 s(39.42%)p0.07(2.68%)d1.47(57.90%)	0.000037914	3.005726926 Hartree
62	RY*(10)C2 s(27.55%)p0.00(0.01%)d2.63(72.44%)	0.000009893	2.754420044 Hartree
63	RY*(1)C3 s(0.05%)p99.99(92.38%)d99.99(7.57%)	0.004106033	1.232160065 Hartree
64	RY*(2)C3 s(0.10%)p99.99(97.83%)d20.58(2.07%)	0.001803626	0.761695667 Hartree
65	RY*(3)C3 s(0.00%)p1.00(21.27%)d3.70(78.73%)	0.000526841	1.638691142 Hartree
66	RY*(4)C3 s(95.04%)p0.00(0.29%)d0.05(4.68%)	0.000310897	1.021210333 Hartree
67	RY*(5)C3 s(0.00%)p1.00(65.66%)d0.52(34.34%)	0.000227725	1.025999860 Hartree
68	RY*(6)C3 s(5.41%)p0.89(4.84%)d16.58(89.75%)	0.000066212	2.250348631 Hartree
69	RY*(7)C3 s(13.50%)p0.26(3.53%)d6.15(82.98%)	0.000063273	2.484797304 Hartree
70	RY*(8)C3 s(56.15%)p0.02(1.05%)d0.76(42.80%)	0.000030697	3.432447802 Hartree
71	RY*(9)C3 s(0.00%)p1.00(13.10%)d6.63(86.90%)	0.000002481	1.674294435 Hartree
72	RY*(10)C3 s(29.79%)p0.01(0.19%)d2.35(70.02%)	0.000006890	2.791196704 Hartree
73	RY*(1)C4 s(0.83%)p99.99(85.19%)d16.75(13.97%)	0.005821814	0.977518621 Hartree
74	RY*(2)C4 s(1.64%)p58.12(95.04%)d2.03(3.32%)	0.004477336	0.931185270 Hartree
75	RY*(3)C4 s(0.00%)p1.00(0.20%)d99.99(99.80%)	0.000964481	1.918141157 Hartree
76	RY*(4)C4 s(20.24%)p0.58(11.74%)d3.36(68.03%)	0.000547043	1.909252075 Hartree
77	RY*(5)C4 s(0.00%)p1.00(85.57%)d0.17(14.43%)	0.000353192	0.743984132 Hartree
78	RY*(6)C4 s(63.98%)p0.04(2.47%)d0.52(33.55%)	0.000242308	1.351621815 Hartree
79	RY*(7)C4 s(52.72%)p0.03(1.58%)d0.87(45.70%)	0.000074183	3.119428042 Hartree
80	RY*(8)C4 s(57.45%)p0.06(3.63%)d0.68(38.92%)	0.000008030	2.919397862 Hartree
81	RY*(9)C4 s(0.00%)p1.00(14.28%)d6.00(85.72%)	0.000000369	1.641504480 Hartree
82	RY*(10)C4 s(3.19%)p0.17(0.53%)d30.16(96.28%)	0.000006886	2.242449513 Hartree
83	RY*(1)N5 s(0.61%)p99.99(95.14%)d6.95(4.25%)	0.003804049	0.906508544 Hartree
84	RY*(2)N5 s(0.00%)p1.00(97.45%)d0.03(2.55%)	0.001585340	1.181307449 Hartree
85	RY*(3)N5 s(0.00%)p1.00(0.69%)d99.99(99.31%)	0.000420767	1.946194759 Hartree
86	RY*(4)N5 s(0.00%)p1.00(90.07%)d0.11(9.93%)	0.000272869	0.907548075 Hartree
87	RY*(5)N5 s(0.00%)p1.00(2.65%)d36.72(97.35%)	0.000075669	2.465379334 Hartree
88	RY*(6)N5 s(75.94%)p0.01(1.12%)d0.30(22.94%)	0.000047951	1.561448066 Hartree
89	RY*(7)N5 s(98.94%)p0.00(0.02%)d0.01(1.04%)	0.000007722	3.749386793 Hartree
90	RY*(8)N5 s(1.62%)p2.34(3.79%)d58.53(94.60%)	0.000013903	2.150189729 Hartree
91	RY*(9)N5 s(0.00%)p1.00(9.37%)d9.67(90.63%)	0.000000212	1.788086112 Hartree
92	RY*(10)N5 s(22.89%)p0.00(0.05%)d3.37(77.06%)	0.000005082	2.347517020 Hartree
93	RY*(1)C6 s(0.91%)p93.67(84.95%)d15.60(14.15%)	0.005822984	0.986932451 Hartree
94	RY*(2)C6 s(1.63%)p58.43(95.28%)d1.89(3.09%)	0.004489759	0.920772797 Hartree
95	RY*(3)C6 s(0.00%)p1.00(0.04%)d99.99(99.96%)	0.001053110	1.917736078 Hartree
96	RY*(4)C6 s(18.45%)p0.65(11.99%)d3.77(69.56%)	0.000541710	1.926928843 Hartree
97	RY*(5)C6 s(0.00%)p1.00(86.35%)d0.16(13.65%)	0.000369545	0.736523019 Hartree
98	RY*(6)C6 s(65.12%)p0.03(2.21%)d0.50(32.67%)	0.000236096	1.337818755 Hartree
99	RY*(7)C6 s(53.80%)p0.03(1.56%)d0.83(44.65%)	0.000073497	3.125747545 Hartree
100	RY*(8)C6 s(56.88%)p0.06(3.66%)d0.69(39.46%)	0.000009193	2.907231971 Hartree
101	RY*(9)C6 s(0.00%)p1.00(13.68%)d6.31(86.32%)	0.000000002	1.648535068 Hartree
102	RY*(10)C6 s(3.27%)p0.16(0.53%)d29.46(96.20%)	0.000007383	2.241522459 Hartree
103	RY*(1)C7 s(0.01%)p99.99(92.14%)d99.99(7.84%)	0.004002619	1.237101613 Hartree
104	RY*(2)C7 s(0.11%)p99.99(98.36%)d14.26(1.54%)	0.001760458	0.747422622 Hartree
105	RY*(3)C7 s(0.00%)p1.00(22.35%)d3.47(77.65%)	0.000539808	1.624789220 Hartree
106	RY*(4)C7 s(94.43%)p0.00(0.04%)d0.06(5.53%)	0.000287593	1.034620309 Hartree
107	RY*(5)C7 s(0.00%)p1.00(68.70%)d0.46(31.30%)	0.000249143	0.995468793 Hartree
108	RY*(6)C7 s(3.87%)p1.41(5.45%)d23.41(90.68%)	0.000064350	2.250525934 Hartree
109	RY*(7)C7 s(8.22%)p0.42(3.47%)d10.74(88.31%)	0.000071234	2.342688467 Hartree
110	RY*(8)C7 s(60.43%)p0.01(0.43%)d0.65(39.13%)	0.000033542	3.508388972 Hartree
111	RY*(9)C7 s(0.00%)p1.00(8.99%)d10.13(91.01%)	0.000008901	1.712237089 Hartree
112	RY*(10)C7 s(32.96%)p0.01(0.21%)d2.03(66.83%)	0.000006733	2.848492519 Hartree
113	RY*(1)H8 s(100.00%)	0.001190143	0.574250615 Hartree
114	RY*(1)H9 s(100.00%)	0.000895292	0.564224979 Hartree
115	RY*(1)H10 s(100.00%)	0.000886844	0.564259091 Hartree
116	RY*(1)H11 s(100.00%)	0.001207586	0.564036804 Hartree
117	RY*(1)H12 s(100.00%)	0.000824011	0.652796153 Hartree
118	RY*(1)H13 s(100.00%)	0.000847923	0.638621526 Hartree
119	RY*(1)H14 s(100.00%)	0.000847923	0.638621526 Hartree

Display Range		- / 119
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	122, 123	1.985346164	-0.605846668 Hartree
2	BD(1)C1-H12	124, 125	1.991529924	-0.510517741 Hartree
3	BD(1)C1-H13	126, 127	1.981797786	-0.509767639 Hartree
4	BD(1)C1-H14	128, 129	1.981797786	-0.509767639 Hartree
5	BD(1)C2-C3	130, 131	1.979719046	-0.684625631 Hartree
6	BD(1)C2-C7	132, 133	1.980030884	-0.684560407 Hartree
7	BD(2)C2-C7	134, 135	1.633902886	-0.244939514 Hartree
8	BD(1)C3-C4	136, 137	1.988064050	-0.683767343 Hartree
9	BD(2)C3-C4	138, 139	1.658810184	-0.248582060 Hartree
10	BD(1)C3-H11	140, 141	1.982700839	-0.527022457 Hartree
11	BD(1)C4-N5	142, 143	1.988280194	-0.740496589 Hartree
12	BD(1)C4-H10	144, 145	1.986162562	-0.535819446 Hartree
13	BD(1)N5-C6	146, 147	1.988203086	-0.740269864 Hartree
14	BD(2)N5-C6	148, 149	1.715052864	-0.267135036 Hartree
15	BD(1)C6-C7	150, 151	1.988206650	-0.683947694 Hartree
16	BD(1)C6-H9	152, 153	1.986158865	-0.535673664 Hartree
17	BD(1)C7-H8	154, 155	1.982768192	-0.527062290 Hartree
18	CR(1)C1	156	1.999398839	-10.063376125 Hartree
19	CR(1)C2	157	1.999079264	-10.078257441 Hartree
20	CR(1)C3	158	1.999047115	-10.059900152 Hartree
21	CR(1)C4	159	1.999203457	-10.109282188 Hartree
22	CR(1)N5	160	1.999550557	-14.171723371 Hartree
23	CR(1)C6	161	1.999198389	-10.108979304 Hartree
24	CR(1)C7	162	1.999049465	-10.060016934 Hartree
25	LP(1)N5	163	1.942220892	-0.343555543 Hartree
26	RY*(1)C1	164	0.002389116	0.788317935 Hartree
27	RY*(2)C1	165	0.000485976	1.550222082 Hartree
28	RY*(3)C1	166	0.000294315	0.623735028 Hartree
29	RY*(4)C1	167	0.000032647	1.135436540 Hartree
30	RY*(5)C1	168	0.000008415	1.203910540 Hartree
31	RY*(6)C1	169	0.000017848	2.362802941 Hartree
32	RY*(7)C1	170	0.000005382	1.858652615 Hartree
33	RY*(8)C1	171	0.000006276	4.033951992 Hartree
34	RY*(9)C1	172	0.000001368	1.956469348 Hartree
35	RY*(10)C1	173	0.000005118	2.073890702 Hartree
36	RY*(1)C2	174	0.005601218	1.250265359 Hartree
37	RY*(2)C2	175	0.003586690	0.953322506 Hartree
38	RY*(3)C2	176	0.001428747	0.945722740 Hartree
39	RY*(4)C2	177	0.000638051	1.886101534 Hartree
40	RY*(5)C2	178	0.000382846	1.134682367 Hartree
41	RY*(6)C2	179	0.000230923	2.175857433 Hartree
42	RY*(7)C2	180	0.000092805	1.628261794 Hartree
43	RY*(8)C2	181	0.000055916	3.003862590 Hartree
44	RY*(9)C2	182	0.000037914	3.005726926 Hartree
45	RY*(10)C2	183	0.000009893	2.754420044 Hartree
46	RY*(1)C3	184	0.004106033	1.232160065 Hartree
47	RY*(2)C3	185	0.001803626	0.761695667 Hartree
48	RY*(3)C3	186	0.000526841	1.638691142 Hartree
49	RY*(4)C3	187	0.000310897	1.021210333 Hartree
50	RY*(5)C3	188	0.000227725	1.025999860 Hartree
51	RY*(6)C3	189	0.000066212	2.250348631 Hartree
52	RY*(7)C3	190	0.000063273	2.484797304 Hartree
53	RY*(8)C3	191	0.000030697	3.432447802 Hartree
54	RY*(9)C3	192	0.000002481	1.674294435 Hartree
55	RY*(10)C3	193	0.000006890	2.791196704 Hartree
56	RY*(1)C4	194	0.005821814	0.977518621 Hartree
57	RY*(2)C4	195	0.004477336	0.931185270 Hartree
58	RY*(3)C4	196	0.000964481	1.918141157 Hartree
59	RY*(4)C4	197	0.000547043	1.909252075 Hartree
60	RY*(5)C4	198	0.000353192	0.743984132 Hartree
61	RY*(6)C4	199	0.000242308	1.351621815 Hartree
62	RY*(7)C4	200	0.000074183	3.119428042 Hartree
63	RY*(8)C4	201	0.000008030	2.919397862 Hartree
64	RY*(9)C4	202	0.000000369	1.641504480 Hartree
65	RY*(10)C4	203	0.000006886	2.242449513 Hartree
66	RY*(1)N5	204	0.003804049	0.906508544 Hartree
67	RY*(2)N5	205	0.001585340	1.181307449 Hartree
68	RY*(3)N5	206	0.000420767	1.946194759 Hartree
69	RY*(4)N5	207	0.000272869	0.907548075 Hartree
70	RY*(5)N5	208	0.000075669	2.465379334 Hartree
71	RY*(6)N5	209	0.000047951	1.561448066 Hartree
72	RY*(7)N5	210	0.000007722	3.749386793 Hartree
73	RY*(8)N5	211	0.000013903	2.150189729 Hartree
74	RY*(9)N5	212	0.000000212	1.788086112 Hartree
75	RY*(10)N5	213	0.000005082	2.347517020 Hartree
76	RY*(1)C6	214	0.005822984	0.986932451 Hartree
77	RY*(2)C6	215	0.004489759	0.920772797 Hartree
78	RY*(3)C6	216	0.001053110	1.917736078 Hartree
79	RY*(4)C6	217	0.000541710	1.926928843 Hartree
80	RY*(5)C6	218	0.000369545	0.736523019 Hartree
81	RY*(6)C6	219	0.000236096	1.337818755 Hartree
82	RY*(7)C6	220	0.000073497	3.125747545 Hartree
83	RY*(8)C6	221	0.000009193	2.907231971 Hartree
84	RY*(9)C6	222	0.000000002	1.648535068 Hartree
85	RY*(10)C6	223	0.000007383	2.241522459 Hartree
86	RY*(1)C7	224	0.004002619	1.237101613 Hartree
87	RY*(2)C7	225	0.001760458	0.747422622 Hartree
88	RY*(3)C7	226	0.000539808	1.624789220 Hartree
89	RY*(4)C7	227	0.000287593	1.034620309 Hartree
90	RY*(5)C7	228	0.000249143	0.995468793 Hartree
91	RY*(6)C7	229	0.000064350	2.250525934 Hartree
92	RY*(7)C7	230	0.000071234	2.342688467 Hartree
93	RY*(8)C7	231	0.000033542	3.508388972 Hartree
94	RY*(9)C7	232	0.000008901	1.712237089 Hartree
95	RY*(10)C7	233	0.000006733	2.848492519 Hartree
96	RY*(1)H8	234	0.001190143	0.574250615 Hartree
97	RY*(1)H9	235	0.000895292	0.564224979 Hartree
98	RY*(1)H10	236	0.000886844	0.564259091 Hartree
99	RY*(1)H11	237	0.001207586	0.564036804 Hartree
100	RY*(1)H12	238	0.000824011	0.652796153 Hartree
101	RY*(1)H13	239	0.000847923	0.638621526 Hartree
102	RY*(1)H14	240	0.000847923	0.638621526 Hartree
103	BD*(1)C1-C2		0.013521954	0.380132024 Hartree
104	BD*(1)C1-H12		0.003835586	0.450607184 Hartree
105	BD*(1)C1-H13		0.006312307	0.449647667 Hartree
106	BD*(1)C1-H14		0.006312307	0.449647667 Hartree
107	BD*(1)C2-C3		0.020610006	0.538065206 Hartree
108	BD*(1)C2-C7		0.019944822	0.540444967 Hartree
109	BD*(2)C2-C7		0.326640027	0.025163343 Hartree
110	BD*(1)C3-C4		0.021134703	0.531998725 Hartree
111	BD*(2)C3-C4		0.295016276	0.018957188 Hartree
112	BD*(1)C3-H11		0.013030605	0.461760431 Hartree
113	BD*(1)C4-N5		0.012493050	0.429954481 Hartree
114	BD*(1)C4-H10		0.014509924	0.474231151 Hartree
115	BD*(1)N5-C6		0.012473423	0.430104601 Hartree
116	BD*(2)N5-C6		0.382275893	-0.009235050 Hartree
117	BD*(1)C6-C7		0.021288807	0.531771559 Hartree
118	BD*(1)C6-H9		0.014542178	0.474105348 Hartree
119	BD*(1)C7-H8		0.013265454	0.461782813 Hartree

THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN. TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB