WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C4H4N2
Symmetry	D2H
Basis	6-31G(d)
RB3LYP Energy	-264.282761587 Hartree
Dipole Moment	0.0000 Debye
Server	batch (331856)
CPU time	3.2 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	5.7722854	0.19254271567
b	5.4832511	0.18290156919
c	2.8120286	0.09379917756

Atom	Symbol	Charge
1	C	0.038013
2	C	0.038013
3	N	-0.407975
4	C	0.038013
5	C	0.038013
6	N	-0.407975
7	H	0.165974
8	H	0.165974
9	H	0.165974
10	H	0.165974

Display Range		- / 98
Orbital	Symmetry	Occupancy	Energy	Actions
1	B2U	2	-14.36532 Hartree
2	AG	2	-14.36531 Hartree
3	B3U	2	-10.25183 Hartree
4	AG	2	-10.25182 Hartree
5	B1G	2	-10.25138 Hartree
6	B2U	2	-10.25137 Hartree
7	AG	2	-0.93536 Hartree
8	B2U	2	-0.86427 Hartree
9	B3U	2	-0.77447 Hartree
10	AG	2	-0.66085 Hartree
11	B1G	2	-0.63867 Hartree
12	AG	2	-0.50847 Hartree
13	B2U	2	-0.50504 Hartree
14	B3U	2	-0.49267 Hartree
15	B3U	2	-0.44998 Hartree
16	B1G	2	-0.39964 Hartree
17	B1U	2	-0.39717 Hartree
18	B3G	2	-0.30464 Hartree
19	B2U	2	-0.29312 Hartree
20	B2G	2	-0.27800 Hartree
21	AG	2	-0.25120 Hartree
22	B1U	0	-0.06831 Hartree
23	AU	0	-0.03317 Hartree
24	B3G	0	0.09447 Hartree
25	AG	0	0.10110 Hartree
26	B3U	0	0.12386 Hartree
27	B2U	0	0.13772 Hartree
28	AG	0	0.14850 Hartree
29	B1G	0	0.15748 Hartree
30	B3U	0	0.25094 Hartree
31	B2U	0	0.26857 Hartree
32	B1G	0	0.29125 Hartree
33	B2U	0	0.40598 Hartree
34	B1G	0	0.42823 Hartree
35	B3U	0	0.49666 Hartree
36	B1U	0	0.50913 Hartree
37	AG	0	0.51302 Hartree
38	AG	0	0.54226 Hartree
39	B2G	0	0.57322 Hartree
40	B2U	0	0.58147 Hartree
41	AG	0	0.60877 Hartree
42	B3G	0	0.60877 Hartree
43	B3U	0	0.61361 Hartree
44	B1G	0	0.63456 Hartree
45	AU	0	0.63930 Hartree
46	B1U	0	0.78807 Hartree
47	B1G	0	0.81194 Hartree
48	B2U	0	0.81615 Hartree
49	B3U	0	0.83962 Hartree
50	B3G	0	0.86199 Hartree
51	AG	0	0.86833 Hartree
52	B2U	0	0.87336 Hartree
53	AG	0	0.90998 Hartree
54	B3U	0	0.92092 Hartree
55	B2U	0	0.97224 Hartree
56	B1G	0	1.03845 Hartree
57	B1G	0	1.07035 Hartree
58	B2U	0	1.08838 Hartree
59	B3U	0	1.20494 Hartree
60	B2G	0	1.23950 Hartree
61	AG	0	1.31095 Hartree
62	B1U	0	1.38969 Hartree
63	B1G	0	1.42480 Hartree
64	AU	0	1.45863 Hartree
65	B1U	0	1.47211 Hartree
66	B2G	0	1.47537 Hartree
67	B3G	0	1.52464 Hartree
68	B2U	0	1.67900 Hartree
69	AG	0	1.72076 Hartree
70	AG	0	1.74442 Hartree
71	B3U	0	1.78376 Hartree
72	B2U	0	1.79902 Hartree
73	B3U	0	1.90077 Hartree
74	AG	0	1.93487 Hartree
75	B1G	0	2.06519 Hartree
76	B3U	0	2.06596 Hartree
77	B2U	0	2.09348 Hartree
78	AU	0	2.09812 Hartree
79	B1U	0	2.14405 Hartree
80	B3G	0	2.24097 Hartree
81	B2G	0	2.26631 Hartree
82	B3G	0	2.29100 Hartree
83	AG	0	2.41576 Hartree
84	B1G	0	2.52691 Hartree
85	B2U	0	2.56747 Hartree
86	AU	0	2.57820 Hartree
87	AG	0	2.59877 Hartree
88	B1G	0	2.60829 Hartree
89	B2U	0	2.64337 Hartree
90	B3U	0	2.73686 Hartree
91	B1G	0	2.96851 Hartree
92	B2U	0	3.21421 Hartree
93	AG	0	3.77177 Hartree
94	B3U	0	4.06202 Hartree
95	B2U	0	4.06703 Hartree
96	AG	0	4.10417 Hartree
97	B1G	0	4.28076 Hartree
98	B2U	0	4.45172 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.02367
2	C	-0.02367
3	N	-0.42559
4	C	-0.02367
5	C	-0.02367
6	N	-0.42559
7	H	0.23646
8	H	0.23646
9	H	0.23646
10	H	0.23646

Display Range		- / 98
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999192006	-10.130094871 Hartree
2	C1 Val(2S)	0.990921220	-0.240808464 Hartree
3	C1 Ryd(3S)	0.001121843	0.897390976 Hartree
4	C1 Ryd(4S)	0.000070120	4.070499343 Hartree
5	C1 Val(2p)	1.030790778	-0.063383728 Hartree
6	C1 Ryd(3p)	0.004613640	0.915100972 Hartree
7	C1 Val(2p)	1.041925687	-0.066979045 Hartree
8	C1 Ryd(3p)	0.007315599	0.663728893 Hartree
9	C1 Val(2p)	0.942295110	-0.135608557 Hartree
10	C1 Ryd(3p)	0.000886990	0.584130022 Hartree
11	C1 Ryd(3d)	0.001550821	2.276093920 Hartree
12	C1 Ryd(3d)	0.000591400	1.798160523 Hartree
13	C1 Ryd(3d)	0.000486200	1.857833846 Hartree
14	C1 Ryd(3d)	0.001402096	2.291506954 Hartree
15	C1 Ryd(3d)	0.000503888	2.194912665 Hartree
16	C2 Cor(1S)	1.999192006	-10.130094871 Hartree
17	C2 Val(2S)	0.990921220	-0.240808464 Hartree
18	C2 Ryd(3S)	0.001121843	0.897390976 Hartree
19	C2 Ryd(4S)	0.000070120	4.070499343 Hartree
20	C2 Val(2p)	1.030790778	-0.063383728 Hartree
21	C2 Ryd(3p)	0.004613640	0.915100972 Hartree
22	C2 Val(2p)	1.041925687	-0.066979045 Hartree
23	C2 Ryd(3p)	0.007315599	0.663728893 Hartree
24	C2 Val(2p)	0.942295110	-0.135608557 Hartree
25	C2 Ryd(3p)	0.000886990	0.584130022 Hartree
26	C2 Ryd(3d)	0.001550821	2.276093920 Hartree
27	C2 Ryd(3d)	0.000591400	1.798160523 Hartree
28	C2 Ryd(3d)	0.000486200	1.857833846 Hartree
29	C2 Ryd(3d)	0.001402096	2.291506954 Hartree
30	C2 Ryd(3d)	0.000503888	2.194912665 Hartree
31	N3 Cor(1S)	1.999554641	-14.201701919 Hartree
32	N3 Val(2S)	1.446880597	-0.567913445 Hartree
33	N3 Ryd(3S)	0.000730696	1.585478849 Hartree
34	N3 Ryd(4S)	0.000014483	3.729014065 Hartree
35	N3 Val(2p)	1.183767770	-0.168320251 Hartree
36	N3 Ryd(3p)	0.002532505	1.096750758 Hartree
37	N3 Val(2p)	1.672124162	-0.218005665 Hartree
38	N3 Ryd(3p)	0.005191528	0.870362086 Hartree
39	N3 Val(2p)	1.109291145	-0.186091021 Hartree
40	N3 Ryd(3p)	0.000261707	0.807851004 Hartree
41	N3 Ryd(3d)	0.001245882	2.504877634 Hartree
42	N3 Ryd(3d)	0.000377905	1.927644485 Hartree
43	N3 Ryd(3d)	0.001549842	1.827683861 Hartree
44	N3 Ryd(3d)	0.001271949	2.177200599 Hartree
45	N3 Ryd(3d)	0.000797381	2.204337124 Hartree
46	C4 Cor(1S)	1.999192006	-10.130094871 Hartree
47	C4 Val(2S)	0.990921220	-0.240808464 Hartree
48	C4 Ryd(3S)	0.001121843	0.897390976 Hartree
49	C4 Ryd(4S)	0.000070120	4.070499343 Hartree
50	C4 Val(2p)	1.030790778	-0.063383728 Hartree
51	C4 Ryd(3p)	0.004613640	0.915100972 Hartree
52	C4 Val(2p)	1.041925687	-0.066979045 Hartree
53	C4 Ryd(3p)	0.007315599	0.663728893 Hartree
54	C4 Val(2p)	0.942295110	-0.135608557 Hartree
55	C4 Ryd(3p)	0.000886990	0.584130022 Hartree
56	C4 Ryd(3d)	0.001550821	2.276093920 Hartree
57	C4 Ryd(3d)	0.000591400	1.798160523 Hartree
58	C4 Ryd(3d)	0.000486200	1.857833846 Hartree
59	C4 Ryd(3d)	0.001402096	2.291506954 Hartree
60	C4 Ryd(3d)	0.000503888	2.194912665 Hartree
61	C5 Cor(1S)	1.999192006	-10.130094871 Hartree
62	C5 Val(2S)	0.990921220	-0.240808464 Hartree
63	C5 Ryd(3S)	0.001121843	0.897390976 Hartree
64	C5 Ryd(4S)	0.000070120	4.070499343 Hartree
65	C5 Val(2p)	1.030790778	-0.063383728 Hartree
66	C5 Ryd(3p)	0.004613640	0.915100972 Hartree
67	C5 Val(2p)	1.041925687	-0.066979045 Hartree
68	C5 Ryd(3p)	0.007315599	0.663728893 Hartree
69	C5 Val(2p)	0.942295110	-0.135608557 Hartree
70	C5 Ryd(3p)	0.000886990	0.584130022 Hartree
71	C5 Ryd(3d)	0.001550821	2.276093920 Hartree
72	C5 Ryd(3d)	0.000591400	1.798160523 Hartree
73	C5 Ryd(3d)	0.000486200	1.857833846 Hartree
74	C5 Ryd(3d)	0.001402096	2.291506954 Hartree
75	C5 Ryd(3d)	0.000503888	2.194912665 Hartree
76	N6 Cor(1S)	1.999554641	-14.201701919 Hartree
77	N6 Val(2S)	1.446880597	-0.567913445 Hartree
78	N6 Ryd(3S)	0.000730696	1.585478849 Hartree
79	N6 Ryd(4S)	0.000014483	3.729014065 Hartree
80	N6 Val(2p)	1.183767770	-0.168320251 Hartree
81	N6 Ryd(3p)	0.002532505	1.096750758 Hartree
82	N6 Val(2p)	1.672124162	-0.218005665 Hartree
83	N6 Ryd(3p)	0.005191528	0.870362086 Hartree
84	N6 Val(2p)	1.109291145	-0.186091021 Hartree
85	N6 Ryd(3p)	0.000261707	0.807851004 Hartree
86	N6 Ryd(3d)	0.001245882	2.504877634 Hartree
87	N6 Ryd(3d)	0.000377905	1.927644485 Hartree
88	N6 Ryd(3d)	0.001549842	1.827683861 Hartree
89	N6 Ryd(3d)	0.001271949	2.177200599 Hartree
90	N6 Ryd(3d)	0.000797381	2.204337124 Hartree
91	H7 Val(1S)	0.762418756	0.071274634 Hartree
92	H7 Ryd(2S)	0.001117748	0.551829770 Hartree
93	H8 Val(1S)	0.762418756	0.071274634 Hartree
94	H8 Ryd(2S)	0.001117748	0.551829770 Hartree
95	H9 Val(1S)	0.762418756	0.071274634 Hartree
96	H9 Ryd(2S)	0.001117748	0.551829770 Hartree
97	H10 Val(1S)	0.762418756	0.071274634 Hartree
98	H10 Ryd(2S)	0.001117748	0.551829770 Hartree

Display Range		- / 98
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(36.46%)p1.74(63.49%)d0.00(0.05%)	1.012397769	-0.104326024 Hartree
2	BD(1)C2(C1) 2s(36.46%)p1.74(63.49%)d0.00(0.05%)	1.012397769	-0.104326024 Hartree
3	BD(1)C1(N6) 1s(29.57%)p2.38(70.31%)d0.00(0.12%)	0.819067252	-0.071008137 Hartree
4	BD(1)N6(C1) 6s(32.70%)p2.06(67.23%)d0.00(0.07%)	1.182590563	-0.286764189 Hartree
5	BD(2)C1(N6) 1s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.943097042	-0.136524336 Hartree
6	BD(2)N6(C1) 6s(0.00%)p1.00(99.85%)d0.00(0.15%)	1.110876838	-0.185412346 Hartree
7	BD(1)C1(H10) 1s(33.92%)p1.95(66.02%)d0.00(0.06%)	1.238830018	-0.170683706 Hartree
8	BD(1)H10(C1) 10s(100.00%)	0.762410385	0.073086251 Hartree
9	BD(1)C2(N3) 2s(29.57%)p2.38(70.31%)d0.00(0.12%)	0.819067252	-0.071008137 Hartree
10	BD(1)N3(C2) 3s(32.70%)p2.06(67.23%)d0.00(0.07%)	1.182590563	-0.286764189 Hartree
11	BD(2)C2(N3) 2s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.943097042	-0.136524336 Hartree
12	BD(2)N3(C2) 3s(0.00%)p1.00(99.85%)d0.00(0.15%)	1.110876838	-0.185412346 Hartree
13	BD(1)C2(H9) 2s(33.92%)p1.95(66.02%)d0.00(0.06%)	1.238830018	-0.170683706 Hartree
14	BD(1)H9(C2) 9s(100.00%)	0.762410385	0.073086251 Hartree
15	BD(1)N3(C4) 3s(32.70%)p2.06(67.23%)d0.00(0.07%)	1.182590563	-0.286764189 Hartree
16	BD(1)C4(N3) 4s(29.57%)p2.38(70.31%)d0.00(0.12%)	0.819067252	-0.071008137 Hartree
17	BD(1)C4(C5) 4s(36.46%)p1.74(63.49%)d0.00(0.05%)	1.012397769	-0.104326024 Hartree
18	BD(1)C5(C4) 5s(36.46%)p1.74(63.49%)d0.00(0.05%)	1.012397769	-0.104326024 Hartree
19	BD(2)C4(C5) 4s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.943205472	-0.137484969 Hartree
20	BD(2)C5(C4) 5s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.943205472	-0.137484969 Hartree
21	BD(1)C4(H8) 4s(33.92%)p1.95(66.02%)d0.00(0.06%)	1.238830018	-0.170683706 Hartree
22	BD(1)H8(C4) 8s(100.00%)	0.762410385	0.073086251 Hartree
23	BD(1)C5(N6) 5s(29.57%)p2.38(70.31%)d0.00(0.12%)	0.819067252	-0.071008137 Hartree
24	BD(1)N6(C5) 6s(32.70%)p2.06(67.23%)d0.00(0.07%)	1.182590563	-0.286764189 Hartree
25	BD(1)C5(H7) 5s(33.92%)p1.95(66.02%)d0.00(0.06%)	1.238830018	-0.170683706 Hartree
26	BD(1)H7(C5) 7s(100.00%)	0.762410385	0.073086251 Hartree
27	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999194187	-10.130473139 Hartree
28	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999194187	-10.130473139 Hartree
29	CR(1)N3 s(100.00%)	1.999554570	-14.202151219 Hartree
30	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999194187	-10.130473139 Hartree
31	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999194187	-10.130473139 Hartree
32	CR(1)N6 s(100.00%)	1.999554570	-14.202151219 Hartree
33	LP(1)N3 s(34.61%)p1.89(65.32%)d0.00(0.07%)	1.943410215	-0.370926331 Hartree
34	LP(1)N6 s(34.61%)p1.89(65.32%)d0.00(0.07%)	1.943410215	-0.370926331 Hartree
35	RY*(1)C1 s(1.06%)p82.50(87.48%)d10.81(11.46%)	0.004718997	0.807902852 Hartree
36	RY*(2)C1 s(2.44%)p35.55(86.82%)d4.40(10.74%)	0.004276931	1.141933274 Hartree
37	RY*(3)C1 s(0.00%)p1.00(6.90%)d13.49(93.10%)	0.000930610	1.797327502 Hartree
38	RY*(4)C1 s(26.67%)p0.73(19.55%)d2.02(53.78%)	0.000497096	1.590681678 Hartree
39	RY*(5)C1 s(64.01%)p0.04(2.87%)d0.52(33.13%)	0.000288137	1.319609701 Hartree
40	RY*(6)C1 s(0.00%)p1.00(77.19%)d0.30(22.81%)	0.000232049	0.841382771 Hartree
41	RY*(7)C1 s(10.50%)p0.28(2.90%)d8.25(86.60%)	0.000094851	2.250462706 Hartree
42	RY*(8)C1 s(87.55%)p0.00(0.40%)d0.14(12.06%)	0.000036437	3.885975577 Hartree
43	RY*(9)C1 s(0.00%)p1.00(15.98%)d5.26(84.02%)	0.000000000	1.602329898 Hartree
44	RY*(10)C1 s(7.82%)p0.02(0.17%)d11.76(92.01%)	0.000006021	2.287892831 Hartree
45	RY*(1)C2 s(1.06%)p82.50(87.48%)d10.81(11.46%)	0.004718997	0.807902852 Hartree
46	RY*(2)C2 s(2.44%)p35.55(86.82%)d4.40(10.74%)	0.004276931	1.141933274 Hartree
47	RY*(3)C2 s(0.00%)p1.00(6.90%)d13.49(93.10%)	0.000930610	1.797327502 Hartree
48	RY*(4)C2 s(26.67%)p0.73(19.55%)d2.02(53.78%)	0.000497096	1.590681678 Hartree
49	RY*(5)C2 s(64.01%)p0.04(2.87%)d0.52(33.13%)	0.000288137	1.319609701 Hartree
50	RY*(6)C2 s(0.00%)p1.00(77.19%)d0.30(22.81%)	0.000232049	0.841382771 Hartree
51	RY*(7)C2 s(10.50%)p0.28(2.90%)d8.25(86.60%)	0.000094851	2.250462706 Hartree
52	RY*(8)C2 s(87.55%)p0.00(0.40%)d0.14(12.06%)	0.000036437	3.885975578 Hartree
53	RY*(9)C2 s(0.00%)p1.00(15.98%)d5.26(84.02%)	0.000000000	1.602329898 Hartree
54	RY*(10)C2 s(7.82%)p0.02(0.17%)d11.76(92.01%)	0.000006021	2.287892831 Hartree
55	RY*(1)N3 s(1.08%)p88.32(95.04%)d3.61(3.88%)	0.004103825	0.875508557 Hartree
56	RY*(2)N3 s(0.00%)p1.00(97.81%)d0.02(2.19%)	0.001626362	1.149580083 Hartree
57	RY*(3)N3 s(0.00%)p1.00(0.20%)d99.99(99.80%)	0.000435340	1.925281739 Hartree
58	RY*(4)N3 s(0.00%)p1.00(87.39%)d0.14(12.61%)	0.000168420	0.905131465 Hartree
59	RY*(5)N3 s(95.86%)p0.01(0.60%)d0.04(3.55%)	0.000139681	1.520714214 Hartree
60	RY*(6)N3 s(0.00%)p1.00(2.29%)d42.70(97.71%)	0.000065506	2.444191799 Hartree
61	RY*(7)N3 s(10.29%)p0.26(2.68%)d8.46(87.03%)	0.000026104	2.427594850 Hartree
62	RY*(8)N3 s(0.00%)p1.00(12.56%)d6.96(87.44%)	0.000000000	1.732087470 Hartree
63	RY*(9)N3 s(83.08%)p0.01(0.57%)d0.20(16.35%)	0.000000440	3.447423452 Hartree
64	RY*(10)N3 s(9.70%)p0.13(1.23%)d9.19(89.07%)	0.000003765	2.293672810 Hartree
65	RY*(1)C4 s(1.06%)p82.50(87.48%)d10.81(11.46%)	0.004718997	0.807902852 Hartree
66	RY*(2)C4 s(2.44%)p35.55(86.82%)d4.40(10.74%)	0.004276931	1.141933274 Hartree
67	RY*(3)C4 s(0.00%)p1.00(4.32%)d22.14(95.68%)	0.000810620	1.834571582 Hartree
68	RY*(4)C4 s(26.67%)p0.73(19.55%)d2.02(53.78%)	0.000497096	1.590681678 Hartree
69	RY*(5)C4 s(64.01%)p0.04(2.87%)d0.52(33.13%)	0.000288137	1.319609700 Hartree
70	RY*(6)C4 s(0.00%)p1.00(79.74%)d0.25(20.26%)	0.000243609	0.805099324 Hartree
71	RY*(7)C4 s(10.50%)p0.28(2.90%)d8.25(86.60%)	0.000094851	2.250462713 Hartree
72	RY*(8)C4 s(87.55%)p0.00(0.40%)d0.14(12.06%)	0.000036437	3.885975573 Hartree
73	RY*(9)C4 s(0.00%)p1.00(15.98%)d5.26(84.02%)	0.000000000	1.602329897 Hartree
74	RY*(10)C4 s(7.82%)p0.02(0.17%)d11.76(92.01%)	0.000006021	2.287892830 Hartree
75	RY*(1)C5 s(1.06%)p82.50(87.48%)d10.81(11.46%)	0.004718997	0.807902852 Hartree
76	RY*(2)C5 s(2.44%)p35.55(86.82%)d4.40(10.74%)	0.004276931	1.141933274 Hartree
77	RY*(3)C5 s(0.00%)p1.00(4.32%)d22.14(95.68%)	0.000810620	1.834571582 Hartree
78	RY*(4)C5 s(26.67%)p0.73(19.55%)d2.02(53.78%)	0.000497096	1.590681678 Hartree
79	RY*(5)C5 s(64.01%)p0.04(2.87%)d0.52(33.13%)	0.000288137	1.319609700 Hartree
80	RY*(6)C5 s(0.00%)p1.00(79.74%)d0.25(20.26%)	0.000243609	0.805099324 Hartree
81	RY*(7)C5 s(10.50%)p0.28(2.90%)d8.25(86.60%)	0.000094851	2.250462713 Hartree
82	RY*(8)C5 s(87.55%)p0.00(0.40%)d0.14(12.06%)	0.000036437	3.885975574 Hartree
83	RY*(9)C5 s(0.00%)p1.00(15.98%)d5.26(84.02%)	0.000000000	1.602329897 Hartree
84	RY*(10)C5 s(7.82%)p0.02(0.17%)d11.76(92.01%)	0.000006021	2.287892830 Hartree
85	RY*(1)N6 s(1.08%)p88.32(95.04%)d3.61(3.88%)	0.004103825	0.875508557 Hartree
86	RY*(2)N6 s(0.00%)p1.00(97.81%)d0.02(2.19%)	0.001626362	1.149580083 Hartree
87	RY*(3)N6 s(0.00%)p1.00(0.20%)d99.99(99.80%)	0.000435340	1.925281739 Hartree
88	RY*(4)N6 s(0.00%)p1.00(87.39%)d0.14(12.61%)	0.000168420	0.905131465 Hartree
89	RY*(5)N6 s(95.86%)p0.01(0.60%)d0.04(3.55%)	0.000139681	1.520714214 Hartree
90	RY*(6)N6 s(0.00%)p1.00(2.29%)d42.70(97.71%)	0.000065506	2.444191799 Hartree
91	RY*(7)N6 s(10.29%)p0.26(2.68%)d8.46(87.03%)	0.000026104	2.427594850 Hartree
92	RY*(8)N6 s(0.00%)p1.00(12.56%)d6.96(87.44%)	0.000000000	1.732087470 Hartree
93	RY*(9)N6 s(83.08%)p0.01(0.57%)d0.20(16.35%)	0.000000440	3.447423454 Hartree
94	RY*(10)N6 s(9.70%)p0.13(1.23%)d9.19(89.07%)	0.000003765	2.293672809 Hartree
95	RY*(1)H7 s(100.00%)	0.001126119	0.550018153 Hartree
96	RY*(1)H8 s(100.00%)	0.001126119	0.550018153 Hartree
97	RY*(1)H9 s(100.00%)	0.001126119	0.550018153 Hartree
98	RY*(1)H10 s(100.00%)	0.001126119	0.550018153 Hartree

Display Range		- / 98
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	1, 2	1.995472889	-0.713370980 Hartree
2	BD(1)C1-N6	3, 4	1.988345161	-0.765046855 Hartree
3	BD(2)C1-N6	5, 6	1.690655459	-0.289823880 Hartree
4	BD(1)C1-H10	7, 8	1.984845351	-0.555010530 Hartree
5	BD(1)C2-N3	9, 10	1.988345161	-0.765046855 Hartree
6	BD(2)C2-N3	11, 12	1.690655459	-0.289823880 Hartree
7	BD(1)C2-H9	13, 14	1.984845351	-0.555010530 Hartree
8	BD(1)N3-C4	15, 16	1.988345161	-0.765046856 Hartree
9	BD(1)C4-C5	17, 18	1.995472889	-0.713370980 Hartree
10	BD(2)C4-C5	19, 20	1.615107400	-0.271408411 Hartree
11	BD(1)C4-H8	21, 22	1.984845350	-0.555010529 Hartree
12	BD(1)C5-N6	23, 24	1.988345160	-0.765046855 Hartree
13	BD(1)C5-H7	25, 26	1.984845351	-0.555010530 Hartree
14	CR(1)C1	27	1.999194187	-10.130473139 Hartree
15	CR(1)C2	28	1.999194187	-10.130473139 Hartree
16	CR(1)N3	29	1.999554570	-14.202151219 Hartree
17	CR(1)C4	30	1.999194187	-10.130473139 Hartree
18	CR(1)C5	31	1.999194187	-10.130473139 Hartree
19	CR(1)N6	32	1.999554570	-14.202151219 Hartree
20	LP(1)N3	33	1.943410215	-0.370926331 Hartree
21	LP(1)N6	34	1.943410214	-0.370926331 Hartree
22	RY*(1)C1	35	0.004718997	0.807902852 Hartree
23	RY*(2)C1	36	0.004276931	1.141933274 Hartree
24	RY*(3)C1	37	0.000930610	1.797327502 Hartree
25	RY*(4)C1	38	0.000497096	1.590681678 Hartree
26	RY*(5)C1	39	0.000288137	1.319609701 Hartree
27	RY*(6)C1	40	0.000232049	0.841382771 Hartree
28	RY*(7)C1	41	0.000094851	2.250462706 Hartree
29	RY*(8)C1	42	0.000036437	3.885975577 Hartree
30	RY*(9)C1	43	0.000000000	1.602329898 Hartree
31	RY*(10)C1	44	0.000006021	2.287892831 Hartree
32	RY*(1)C2	45	0.004718997	0.807902852 Hartree
33	RY*(2)C2	46	0.004276931	1.141933274 Hartree
34	RY*(3)C2	47	0.000930610	1.797327502 Hartree
35	RY*(4)C2	48	0.000497096	1.590681678 Hartree
36	RY*(5)C2	49	0.000288137	1.319609701 Hartree
37	RY*(6)C2	50	0.000232049	0.841382771 Hartree
38	RY*(7)C2	51	0.000094851	2.250462706 Hartree
39	RY*(8)C2	52	0.000036437	3.885975578 Hartree
40	RY*(9)C2	53	0.000000000	1.602329898 Hartree
41	RY*(10)C2	54	0.000006021	2.287892831 Hartree
42	RY*(1)N3	55	0.004103825	0.875508557 Hartree
43	RY*(2)N3	56	0.001626362	1.149580083 Hartree
44	RY*(3)N3	57	0.000435340	1.925281739 Hartree
45	RY*(4)N3	58	0.000168420	0.905131465 Hartree
46	RY*(5)N3	59	0.000139681	1.520714214 Hartree
47	RY*(6)N3	60	0.000065506	2.444191799 Hartree
48	RY*(7)N3	61	0.000026104	2.427594850 Hartree
49	RY*(8)N3	62	0.000000000	1.732087470 Hartree
50	RY*(9)N3	63	0.000000440	3.447423452 Hartree
51	RY*(10)N3	64	0.000003765	2.293672810 Hartree
52	RY*(1)C4	65	0.004718997	0.807902852 Hartree
53	RY*(2)C4	66	0.004276931	1.141933274 Hartree
54	RY*(3)C4	67	0.000810620	1.834571582 Hartree
55	RY*(4)C4	68	0.000497096	1.590681678 Hartree
56	RY*(5)C4	69	0.000288137	1.319609700 Hartree
57	RY*(6)C4	70	0.000243609	0.805099324 Hartree
58	RY*(7)C4	71	0.000094851	2.250462713 Hartree
59	RY*(8)C4	72	0.000036437	3.885975573 Hartree
60	RY*(9)C4	73	0.000000000	1.602329897 Hartree
61	RY*(10)C4	74	0.000006021	2.287892830 Hartree
62	RY*(1)C5	75	0.004718997	0.807902852 Hartree
63	RY*(2)C5	76	0.004276931	1.141933274 Hartree
64	RY*(3)C5	77	0.000810620	1.834571582 Hartree
65	RY*(4)C5	78	0.000497096	1.590681678 Hartree
66	RY*(5)C5	79	0.000288137	1.319609700 Hartree
67	RY*(6)C5	80	0.000243609	0.805099324 Hartree
68	RY*(7)C5	81	0.000094851	2.250462713 Hartree
69	RY*(8)C5	82	0.000036437	3.885975574 Hartree
70	RY*(9)C5	83	0.000000000	1.602329897 Hartree
71	RY*(10)C5	84	0.000006021	2.287892830 Hartree
72	RY*(1)N6	85	0.004103825	0.875508557 Hartree
73	RY*(2)N6	86	0.001626362	1.149580083 Hartree
74	RY*(3)N6	87	0.000435340	1.925281739 Hartree
75	RY*(4)N6	88	0.000168420	0.905131465 Hartree
76	RY*(5)N6	89	0.000139681	1.520714214 Hartree
77	RY*(6)N6	90	0.000065506	2.444191799 Hartree
78	RY*(7)N6	91	0.000026104	2.427594850 Hartree
79	RY*(8)N6	92	0.000000000	1.732087470 Hartree
80	RY*(9)N6	93	0.000000440	3.447423454 Hartree
81	RY*(10)N6	94	0.000003765	2.293672809 Hartree
82	RY*(1)H7	95	0.001126119	0.550018153 Hartree
83	RY*(1)H8	96	0.001126119	0.550018153 Hartree
84	RY*(1)H9	97	0.001126119	0.550018153 Hartree
85	RY*(1)H10	98	0.001126119	0.550018153 Hartree
86	BD*(1)C1-C2		0.029322646	0.504718933 Hartree
87	BD*(1)C1-N6		0.013312654	0.407274529 Hartree
88	BD*(2)C1-N6		0.363318422	-0.032112801 Hartree
89	BD*(1)C1-H10		0.016395053	0.457413075 Hartree
90	BD*(1)C2-N3		0.013312654	0.407274529 Hartree
91	BD*(2)C2-N3		0.363318422	-0.032112801 Hartree
92	BD*(1)C2-H9		0.016395053	0.457413075 Hartree
93	BD*(1)N3-C4		0.013312654	0.407274529 Hartree
94	BD*(1)C4-C5		0.029322646	0.504718933 Hartree
95	BD*(2)C4-C5		0.271303543	-0.003561528 Hartree
96	BD*(1)C4-H8		0.016395053	0.457413075 Hartree
97	BD*(1)C5-N6		0.013312654	0.407274529 Hartree
98	BD*(1)C5-H7		0.016395053	0.457413075 Hartree

IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE LIMITATIONS OF HUMAN INTELLIGENCE. -- ALFRED NORTH WHITEHEAD