WebMO Job Summary

Overview

Quantity	Value
Route	#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent=Water)
Stoichiometry	C2H4N3(1+)
Symmetry	CS
Basis	6-31G(d)
RHF Energy	-241.199565132 Hartree
MP2 Energy	-241.94616404803 Hartree
Dipole Moment	5.0002 Debye
Server	batch (360116)
CPU time	8.9 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	0.106035
2	C	-0.037499
3	N	-0.190932
4	N	-0.165309
5	N	-0.405800
6	H	0.519379
7	H	0.517154
8	H	0.307309
9	H	0.349663

Molecular Orbitals

Display Range		- / 83
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-15.76988 Hartree
2	-	2	-15.75453 Hartree
3	-	2	-15.70248 Hartree
4	-	2	-11.36080 Hartree
5	-	2	-11.32216 Hartree
6	-	2	-1.53981 Hartree
7	-	2	-1.29308 Hartree
8	-	2	-1.18287 Hartree
9	-	2	-0.95374 Hartree
10	-	2	-0.91857 Hartree
11	-	2	-0.89070 Hartree
12	-	2	-0.73220 Hartree
13	-	2	-0.72920 Hartree
14	-	2	-0.69717 Hartree
15	-	2	-0.66426 Hartree
16	-	2	-0.55646 Hartree
17	-	2	-0.49483 Hartree
18	-	2	-0.43639 Hartree
19	-	0	0.05774 Hartree
20	-	0	0.16799 Hartree
21	-	0	0.18600 Hartree
22	-	0	0.22346 Hartree
23	-	0	0.26675 Hartree
24	-	0	0.28407 Hartree
25	-	0	0.33305 Hartree
26	-	0	0.34131 Hartree
27	-	0	0.40331 Hartree
28	-	0	0.51884 Hartree
29	-	0	0.58066 Hartree
30	-	0	0.67764 Hartree
31	-	0	0.71694 Hartree
32	-	0	0.73436 Hartree
33	-	0	0.79118 Hartree
34	-	0	0.79853 Hartree
35	-	0	0.80309 Hartree
36	-	0	0.82235 Hartree
37	-	0	0.85805 Hartree
38	-	0	0.86074 Hartree
39	-	0	0.95490 Hartree
40	-	0	0.97357 Hartree
41	-	0	1.01217 Hartree
42	-	0	1.01935 Hartree
43	-	0	1.03277 Hartree
44	-	0	1.03935 Hartree
45	-	0	1.10953 Hartree
46	-	0	1.13407 Hartree
47	-	0	1.16491 Hartree
48	-	0	1.19820 Hartree
49	-	0	1.37143 Hartree
50	-	0	1.48261 Hartree
51	-	0	1.49269 Hartree
52	-	0	1.51680 Hartree
53	-	0	1.52689 Hartree
54	-	0	1.56438 Hartree
55	-	0	1.66178 Hartree
56	-	0	1.74040 Hartree
57	-	0	1.76448 Hartree
58	-	0	1.85899 Hartree
59	-	0	1.92991 Hartree
60	-	0	2.08925 Hartree
61	-	0	2.23762 Hartree
62	-	0	2.27182 Hartree
63	-	0	2.33302 Hartree
64	-	0	2.39487 Hartree
65	-	0	2.45587 Hartree
66	-	0	2.47596 Hartree
67	-	0	2.53719 Hartree
68	-	0	2.57494 Hartree
69	-	0	2.59122 Hartree
70	-	0	2.65936 Hartree
71	-	0	2.85577 Hartree
72	-	0	2.86320 Hartree
73	-	0	2.92494 Hartree
74	-	0	2.96298 Hartree
75	-	0	2.98345 Hartree
76	-	0	3.23470 Hartree
77	-	0	3.27312 Hartree
78	-	0	3.35420 Hartree
79	-	0	3.92637 Hartree
80	-	0	4.17806 Hartree
81	-	0	4.35557 Hartree
82	-	0	4.46450 Hartree
83	-	0	4.70489 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	0.08370
2	C	-0.08440
3	N	-0.16082
4	N	-0.13383
5	N	-0.32879
6	H	0.52473
7	H	0.51524
8	H	0.28348
9	H	0.30069

Natural Atomic Orbitals

Display Range		- / 83
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999180551	-11.218750644 Hartree
2	C1 Val(2S)	0.981784745	-0.270039296 Hartree
3	C1 Ryd(3S)	0.001444751	1.061025996 Hartree
4	C1 Ryd(4S)	0.000030502	4.336840438 Hartree
5	C1 Val(2p)	1.083753792	-0.104361383 Hartree
6	C1 Ryd(3p)	0.007753830	0.937109429 Hartree
7	C1 Val(2p)	0.959742572	-0.047062777 Hartree
8	C1 Ryd(3p)	0.006097036	0.971001859 Hartree
9	C1 Val(2p)	0.868114399	-0.114098743 Hartree
10	C1 Ryd(3p)	0.001816877	0.743778942 Hartree
11	C1 Ryd(3d)	0.001552036	2.693320901 Hartree
12	C1 Ryd(3d)	0.001242283	2.113268765 Hartree
13	C1 Ryd(3d)	0.001469380	2.249349121 Hartree
14	C1 Ryd(3d)	0.001575141	2.714641328 Hartree
15	C1 Ryd(3d)	0.000741185	2.577569850 Hartree
16	C2 Cor(1S)	1.999280903	-11.184983770 Hartree
17	C2 Val(2S)	0.972399541	-0.255307339 Hartree
18	C2 Ryd(3S)	0.002052580	1.095075038 Hartree
19	C2 Ryd(4S)	0.000046314	4.330909480 Hartree
20	C2 Val(2p)	1.088642416	-0.083951351 Hartree
21	C2 Ryd(3p)	0.008155457	0.953755875 Hartree
22	C2 Val(2p)	0.974564247	-0.051790427 Hartree
23	C2 Ryd(3p)	0.008067443	0.979051387 Hartree
24	C2 Val(2p)	1.023133496	-0.131012155 Hartree
25	C2 Ryd(3p)	0.001914771	0.764421429 Hartree
26	C2 Ryd(3d)	0.001506693	2.704384861 Hartree
27	C2 Ryd(3d)	0.001009336	2.121086263 Hartree
28	C2 Ryd(3d)	0.001108304	2.280257073 Hartree
29	C2 Ryd(3d)	0.001788767	2.739721581 Hartree
30	C2 Ryd(3d)	0.000728787	2.591602912 Hartree
31	N3 Cor(1S)	1.999523164	-15.516931295 Hartree
32	N3 Val(2S)	1.432087163	-0.748642195 Hartree
33	N3 Ryd(3S)	0.000950086	1.718396934 Hartree
34	N3 Ryd(4S)	0.000009468	4.108575885 Hartree
35	N3 Val(2p)	1.392402905	-0.309562833 Hartree
36	N3 Ryd(3p)	0.004421632	0.988497131 Hartree
37	N3 Val(2p)	1.223501473	-0.253421215 Hartree
38	N3 Ryd(3p)	0.005786409	1.087728180 Hartree
39	N3 Val(2p)	1.081671682	-0.226668028 Hartree
40	N3 Ryd(3p)	0.001234613	0.978805507 Hartree
41	N3 Ryd(3d)	0.004686046	2.414500579 Hartree
42	N3 Ryd(3d)	0.004937287	1.969323409 Hartree
43	N3 Ryd(3d)	0.001808456	1.978874515 Hartree
44	N3 Ryd(3d)	0.004021256	2.406155782 Hartree
45	N3 Ryd(3d)	0.003777619	2.325590742 Hartree
46	N4 Cor(1S)	1.999542785	-15.612892498 Hartree
47	N4 Val(2S)	1.217211274	-0.709271670 Hartree
48	N4 Ryd(3S)	0.001846849	1.257069172 Hartree
49	N4 Ryd(4S)	0.000088059	4.061864296 Hartree
50	N4 Val(2p)	1.035130106	-0.256471251 Hartree
51	N4 Ryd(3p)	0.008200442	0.945013781 Hartree
52	N4 Val(2p)	1.352709136	-0.382037641 Hartree
53	N4 Ryd(3p)	0.005097742	1.434328932 Hartree
54	N4 Val(2p)	1.503062265	-0.417230029 Hartree
55	N4 Ryd(3p)	0.003976989	0.894531745 Hartree
56	N4 Ryd(3d)	0.001489334	2.845920591 Hartree
57	N4 Ryd(3d)	0.002034971	2.384903656 Hartree
58	N4 Ryd(3d)	0.000661417	2.173662336 Hartree
59	N4 Ryd(3d)	0.002103536	2.861733564 Hartree
60	N4 Ryd(3d)	0.000673850	2.662261587 Hartree
61	N5 Cor(1S)	1.999372028	-15.584006499 Hartree
62	N5 Val(2S)	1.251974991	-0.732394778 Hartree
63	N5 Ryd(3S)	0.000865598	1.472664956 Hartree
64	N5 Ryd(4S)	0.000022896	4.173200805 Hartree
65	N5 Val(2p)	1.325856207	-0.371615205 Hartree
66	N5 Ryd(3p)	0.004787629	1.479198261 Hartree
67	N5 Val(2p)	1.232515732	-0.345741248 Hartree
68	N5 Ryd(3p)	0.004767442	1.124584133 Hartree
69	N5 Val(2p)	1.494625459	-0.412762860 Hartree
70	N5 Ryd(3p)	0.002234226	0.915316829 Hartree
71	N5 Ryd(3d)	0.003817940	2.475492177 Hartree
72	N5 Ryd(3d)	0.001980582	1.860459905 Hartree
73	N5 Ryd(3d)	0.001963207	1.905555977 Hartree
74	N5 Ryd(3d)	0.001689850	2.356386358 Hartree
75	N5 Ryd(3d)	0.002314329	2.338221030 Hartree
76	H6 Val(1S)	0.474554717	0.291016026 Hartree
77	H6 Ryd(2S)	0.000718975	0.621975704 Hartree
78	H7 Val(1S)	0.484079258	0.282012080 Hartree
79	H7 Ryd(2S)	0.000684401	0.598408684 Hartree
80	H8 Val(1S)	0.716266758	0.196909311 Hartree
81	H8 Ryd(2S)	0.000250684	0.656699063 Hartree
82	H9 Val(1S)	0.699028892	0.186708423 Hartree
83	H9 Ryd(2S)	0.000282053	0.629304391 Hartree

Natural Hybrid Orbitals

Display Range		- / 83
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(36.07%)p1.77(63.82%)d0.00(0.11%)	1.022851487	-0.124820337 Hartree
2	BD(1)C2(C1) 2s(35.09%)p1.85(64.79%)d0.00(0.12%)	0.978265896	-0.098412577 Hartree
3	BD(1)C1(N5) 1s(26.21%)p2.81(73.62%)d0.01(0.16%)	0.721571362	0.024124217 Hartree
4	BD(1)N5(C1) 5s(38.39%)p1.60(61.42%)d0.01(0.19%)	1.276477100	-0.491848078 Hartree
5	BD(2)C1(N5) 1s(0.00%)p1.00(99.72%)d0.00(0.28%)	0.868682825	-0.108025608 Hartree
6	BD(2)N5(C1) 5s(0.00%)p1.00(99.86%)d0.00(0.14%)	1.496439995	-0.413300748 Hartree
7	BD(1)C1(H9) 1s(37.71%)p1.65(62.20%)d0.00(0.08%)	1.291903770	-0.273087042 Hartree
8	BD(1)H9(C1) 9s(100.00%)	0.699027750	0.187502533 Hartree
9	BD(1)C2(N3) 2s(28.46%)p2.51(71.40%)d0.00(0.14%)	0.791429990	-0.013286097 Hartree
10	BD(1)N3(C2) 3s(36.49%)p1.73(63.12%)d0.01(0.38%)	1.202292935	-0.397119928 Hartree
11	BD(2)C2(N3) 2s(0.00%)p1.00(99.85%)d0.00(0.15%)	1.025453677	-0.133672633 Hartree
12	BD(2)N3(C2) 3s(0.00%)p1.00(99.49%)d0.01(0.51%)	1.086923513	-0.232102331 Hartree
13	BD(1)C2(H8) 2s(36.41%)p1.74(63.51%)d0.00(0.08%)	1.277601654	-0.234666654 Hartree
14	BD(1)H8(C2) 8s(100.00%)	0.716265715	0.197680762 Hartree
15	BD(1)N3(N4) 3s(24.24%)p3.10(75.23%)d0.02(0.53%)	0.906670309	-0.208744906 Hartree
16	BD(1)N4(N3) 4s(33.84%)p1.95(66.10%)d0.00(0.06%)	1.095441696	-0.382695067 Hartree
17	BD(1)N4(N5) 4s(30.93%)p2.23(68.98%)d0.00(0.09%)	1.003049519	-0.330305984 Hartree
18	BD(1)N5(N4) 5s(27.93%)p2.57(71.75%)d0.01(0.32%)	1.021613678	-0.332442385 Hartree
19	BD(1)N4(H7) 4s(35.25%)p1.84(64.68%)d0.00(0.07%)	1.517286918	-0.601603055 Hartree
20	BD(1)H7(N4) 7s(100.00%)	0.484069844	0.285127017 Hartree
21	BD(1)N5(H6) 5s(33.50%)p1.98(66.41%)d0.00(0.09%)	1.524510773	-0.602714609 Hartree
22	BD(1)H6(N5) 6s(100.00%)	0.474544702	0.294376214 Hartree
23	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999182628	-11.219227238 Hartree
24	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999285229	-11.185236157 Hartree
25	CR(1)N3 s(100.00%)p0.00(0.00%)	1.999522535	-15.517584103 Hartree
26	CR(1)N4 s(100.00%)p0.00(0.00%)	1.999543377	-15.613342728 Hartree
27	CR(1)N5 s(100.00%)	1.999372765	-15.584543717 Hartree
28	LP(1)N3 s(39.23%)p1.55(60.63%)d0.00(0.14%)	1.956708292	-0.684066275 Hartree
29	LP(1)N4 s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.504079734	-0.418754477 Hartree
30	RY*(1)C1 s(4.26%)p20.77(88.38%)d1.73(7.36%)	0.005396372	1.322641571 Hartree
31	RY*(2)C1 s(0.00%)p1.00(45.11%)d1.22(54.89%)	0.003472644	1.573844352 Hartree
32	RY*(3)C1 s(2.34%)p41.32(96.62%)d0.44(1.04%)	0.002241360	0.741066840 Hartree
33	RY*(4)C1 s(0.00%)p1.00(47.68%)d1.10(52.32%)	0.000487470	1.459281172 Hartree
34	RY*(5)C1 s(78.33%)p0.06(4.66%)d0.22(17.02%)	0.000254784	1.289734888 Hartree
35	RY*(6)C1 s(10.67%)p0.19(1.98%)d8.18(87.34%)	0.000183367	2.530375056 Hartree
36	RY*(7)C1 s(6.91%)p0.98(6.77%)d12.48(86.31%)	0.000046162	2.723976579 Hartree
37	RY*(8)C1 s(59.77%)p0.01(0.40%)d0.67(39.84%)	0.000022891	3.271330648 Hartree
38	RY*(9)C1 s(37.72%)p0.04(1.55%)d1.61(60.73%)	0.000001958	3.365180517 Hartree
39	RY*(10)C1 s(0.00%)p1.00(7.49%)d12.36(92.51%)	0.000000000	2.067198170 Hartree
40	RY*(1)C2 s(16.16%)p4.56(73.68%)d0.63(10.16%)	0.006315497	1.312818888 Hartree
41	RY*(2)C2 s(0.78%)p99.99(98.82%)d0.52(0.40%)	0.003805381	0.824169196 Hartree
42	RY*(3)C2 s(0.00%)p1.00(38.93%)d1.57(61.07%)	0.001176880	1.709767297 Hartree
43	RY*(4)C2 s(0.00%)p1.00(53.64%)d0.86(46.36%)	0.000535350	1.412155055 Hartree
44	RY*(5)C2 s(21.42%)p0.90(19.21%)d2.77(59.37%)	0.000374267	1.974815195 Hartree
45	RY*(6)C2 s(61.05%)p0.03(1.57%)d0.61(37.38%)	0.000101589	2.219382905 Hartree
46	RY*(7)C2 s(8.95%)p0.53(4.77%)d9.64(86.28%)	0.000043660	2.814427994 Hartree
47	RY*(8)C2 s(0.00%)p1.00(7.58%)d12.19(92.42%)	0.000000000	2.046502891 Hartree
48	RY*(9)C2 s(88.44%)p0.02(2.10%)d0.11(9.46%)	0.000002657	3.582431707 Hartree
49	RY*(10)C2 s(3.24%)p0.05(0.15%)d29.86(96.61%)	0.000007326	2.622023846 Hartree
50	RY*(1)N3 s(0.17%)p99.99(99.05%)d4.78(0.79%)	0.003366625	0.953151045 Hartree
51	RY*(2)N3 s(0.00%)p1.00(32.90%)d2.04(67.10%)	0.002165436	1.645843136 Hartree
52	RY*(3)N3 s(0.02%)p99.99(98.03%)d78.63(1.95%)	0.002124553	1.087033895 Hartree
53	RY*(4)N3 s(0.00%)p1.00(60.07%)d0.66(39.93%)	0.000563088	1.347301106 Hartree
54	RY*(5)N3 s(2.57%)p0.96(2.48%)d37.00(94.96%)	0.000336846	2.573915152 Hartree
55	RY*(6)N3 s(4.79%)p0.05(0.26%)d19.81(94.95%)	0.000102960	2.422368184 Hartree
56	RY*(7)N3 s(1.47%)p0.60(0.89%)d66.30(97.64%)	0.000020283	2.275230969 Hartree
57	RY*(8)N3 s(92.52%)p0.00(0.29%)d0.08(7.18%)	0.000021334	1.688925752 Hartree
58	RY*(9)N3 s(0.00%)p1.00(7.53%)d12.27(92.47%)	0.000000000	1.939293493 Hartree
59	RY*(10)N3 s(98.49%)p0.00(0.02%)d0.02(1.49%)	0.000000548	4.027777910 Hartree
60	RY*(1)N4 s(4.53%)p16.22(73.52%)d4.84(21.94%)	0.005012962	1.760905511 Hartree
61	RY*(2)N4 s(0.00%)p1.00(81.78%)d0.22(18.22%)	0.003835137	1.123867294 Hartree
62	RY*(3)N4 s(10.63%)p8.20(87.16%)d0.21(2.21%)	0.002516929	1.052376799 Hartree
63	RY*(4)N4 s(0.00%)p1.00(8.68%)d10.52(91.32%)	0.001820772	2.244068011 Hartree
64	RY*(5)N4 s(7.38%)p1.54(11.37%)d11.01(81.25%)	0.000707387	2.511328748 Hartree
65	RY*(6)N4 s(62.91%)p0.20(12.36%)d0.39(24.74%)	0.000444636	1.617002126 Hartree
66	RY*(7)N4 s(35.97%)p0.27(9.79%)d1.51(54.25%)	0.000066676	2.825898065 Hartree
67	RY*(8)N4 s(71.33%)p0.08(5.73%)d0.32(22.94%)	0.000014396	3.523551677 Hartree
68	RY*(9)N4 s(0.00%)p1.00(9.56%)d9.46(90.44%)	0.000000000	2.086686881 Hartree
69	RY*(10)N4 s(7.24%)p0.04(0.31%)d12.77(92.45%)	0.000008616	2.744402771 Hartree
70	RY*(1)N5 s(3.59%)p23.89(85.74%)d2.97(10.67%)	0.003486061	1.790219780 Hartree
71	RY*(2)N5 s(0.00%)p1.00(49.70%)d1.01(50.30%)	0.003039555	1.396837357 Hartree
72	RY*(3)N5 s(4.51%)p20.63(93.00%)d0.55(2.49%)	0.001735107	1.058786850 Hartree
73	RY*(4)N5 s(0.00%)p1.00(38.25%)d1.61(61.75%)	0.001323924	1.492863762 Hartree
74	RY*(5)N5 s(45.03%)p0.40(17.93%)d0.82(37.05%)	0.000385838	1.652665073 Hartree
75	RY*(6)N5 s(7.63%)p0.20(1.51%)d11.91(90.86%)	0.000288281	2.370273713 Hartree
76	RY*(7)N5 s(8.07%)p0.03(0.23%)d11.36(91.70%)	0.000079662	2.545688260 Hartree
77	RY*(8)N5 s(38.23%)p0.05(1.78%)d1.57(60.00%)	0.000031867	1.977371369 Hartree
78	RY*(9)N5 s(0.00%)p1.00(12.19%)d7.21(87.81%)	0.000000000	1.792169481 Hartree
79	RY*(10)N5 s(93.13%)p0.00(0.23%)d0.07(6.63%)	0.000003509	4.002533733 Hartree
80	RY*(1)H6 s(100.00%)	0.000728990	0.618615516 Hartree
81	RY*(1)H7 s(100.00%)	0.000693815	0.595293748 Hartree
82	RY*(1)H8 s(100.00%)	0.000251727	0.655927612 Hartree
83	RY*(1)H9 s(100.00%)	0.000283195	0.628510281 Hartree

Natural Bond Orbitals

Display Range		- / 83
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	356, 357	1.985685758	-1.003300634 Hartree
2	BD(1)C1-N5	358, 359	1.988392752	-1.168991771 Hartree
3	BD(2)C1-N5	360, 361	1.897615870	-0.550828504 Hartree
4	BD(1)C1-H9	362, 363	1.984355717	-0.810103905 Hartree
5	BD(1)C2-N3	364, 365	1.986005004	-1.130221147 Hartree
6	BD(2)C2-N3	366, 367	1.758928778	-0.443251078 Hartree
7	BD(1)C2-H8	368, 369	1.984634820	-0.779669097 Hartree
8	BD(1)N3-N4	370, 371	1.989605317	-1.237340277 Hartree
9	BD(1)N4-N5	372, 373	1.993351771	-1.264047895 Hartree
10	BD(1)N4-H7	374, 375	1.989464649	-0.997954473 Hartree
11	BD(1)N5-H6	376, 377	1.988843362	-0.993005619 Hartree
12	CR(1)C1	378	1.999182628	-11.219227238 Hartree
13	CR(1)C2	379	1.999285229	-11.185236157 Hartree
14	CR(1)N3	380	1.999522535	-15.517584103 Hartree
15	CR(1)N4	381	1.999543377	-15.613342728 Hartree
16	CR(1)N5	382	1.999372765	-15.584543717 Hartree
17	LP(1)N3	383	1.956708292	-0.684066275 Hartree
18	LP(1)N4	384	1.504079734	-0.418754477 Hartree
19	RY*(1)C1	385	0.005396372	1.322641571 Hartree
20	RY*(2)C1	386	0.003472644	1.573844352 Hartree
21	RY*(3)C1	387	0.002241360	0.741066840 Hartree
22	RY*(4)C1	388	0.000487470	1.459281172 Hartree
23	RY*(5)C1	389	0.000254784	1.289734888 Hartree
24	RY*(6)C1	390	0.000183367	2.530375056 Hartree
25	RY*(7)C1	391	0.000046162	2.723976579 Hartree
26	RY*(8)C1	392	0.000022891	3.271330648 Hartree
27	RY*(9)C1	393	0.000001958	3.365180517 Hartree
28	RY*(10)C1	394	0.000000000	2.067198170 Hartree
29	RY*(1)C2	395	0.006315497	1.312818888 Hartree
30	RY*(2)C2	396	0.003805381	0.824169196 Hartree
31	RY*(3)C2	397	0.001176880	1.709767297 Hartree
32	RY*(4)C2	398	0.000535350	1.412155055 Hartree
33	RY*(5)C2	399	0.000374267	1.974815195 Hartree
34	RY*(6)C2	400	0.000101589	2.219382905 Hartree
35	RY*(7)C2	401	0.000043660	2.814427994 Hartree
36	RY*(8)C2	402	0.000000000	2.046502891 Hartree
37	RY*(9)C2	403	0.000002657	3.582431707 Hartree
38	RY*(10)C2	404	0.000007326	2.622023846 Hartree
39	RY*(1)N3	405	0.003366625	0.953151045 Hartree
40	RY*(2)N3	406	0.002165436	1.645843136 Hartree
41	RY*(3)N3	407	0.002124553	1.087033895 Hartree
42	RY*(4)N3	408	0.000563088	1.347301106 Hartree
43	RY*(5)N3	409	0.000336846	2.573915152 Hartree
44	RY*(6)N3	410	0.000102960	2.422368184 Hartree
45	RY*(7)N3	411	0.000020283	2.275230969 Hartree
46	RY*(8)N3	412	0.000021334	1.688925752 Hartree
47	RY*(9)N3	413	0.000000000	1.939293493 Hartree
48	RY*(10)N3	414	0.000000548	4.027777910 Hartree
49	RY*(1)N4	415	0.005012962	1.760905511 Hartree
50	RY*(2)N4	416	0.003835137	1.123867294 Hartree
51	RY*(3)N4	417	0.002516929	1.052376799 Hartree
52	RY*(4)N4	418	0.001820772	2.244068011 Hartree
53	RY*(5)N4	419	0.000707387	2.511328748 Hartree
54	RY*(6)N4	420	0.000444636	1.617002126 Hartree
55	RY*(7)N4	421	0.000066676	2.825898065 Hartree
56	RY*(8)N4	422	0.000014396	3.523551677 Hartree
57	RY*(9)N4	423	0.000000000	2.086686881 Hartree
58	RY*(10)N4	424	0.000008616	2.744402771 Hartree
59	RY*(1)N5	425	0.003486061	1.790219780 Hartree
60	RY*(2)N5	426	0.003039555	1.396837357 Hartree
61	RY*(3)N5	427	0.001735107	1.058786850 Hartree
62	RY*(4)N5	428	0.001323924	1.492863762 Hartree
63	RY*(5)N5	429	0.000385838	1.652665073 Hartree
64	RY*(6)N5	430	0.000288281	2.370273713 Hartree
65	RY*(7)N5	431	0.000079662	2.545688260 Hartree
66	RY*(8)N5	432	0.000031867	1.977371369 Hartree
67	RY*(9)N5	433	0.000000000	1.792169481 Hartree
68	RY*(10)N5	434	0.000003509	4.002533733 Hartree
69	RY*(1)H6	435	0.000728990	0.618615516 Hartree
70	RY*(1)H7	436	0.000693815	0.595293748 Hartree
71	RY*(1)H8	437	0.000251727	0.655927612 Hartree
72	RY*(1)H9	438	0.000283195	0.628510281 Hartree
73	BD*(1)C1-C2		0.015431624	0.780067720 Hartree
74	BD*(1)C1-N5		0.009655710	0.701267909 Hartree
75	BD*(2)C1-N5		0.467506951	0.029502148 Hartree
76	BD*(1)C1-H9		0.006575802	0.724519397 Hartree
77	BD*(1)C2-N3		0.007717921	0.719815121 Hartree
78	BD*(2)C2-N3		0.353448412	0.077476114 Hartree
79	BD*(1)C2-H8		0.009232549	0.742683205 Hartree
80	BD*(1)N3-N4		0.012506688	0.645900304 Hartree
81	BD*(1)N4-N5		0.031311425	0.601299527 Hartree
82	BD*(1)N4-H7		0.011892113	0.681478435 Hartree
83	BD*(1)N5-H6		0.010212113	0.684667225 Hartree

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