WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	CH4N2O
Symmetry	C2
Basis	6-31G(d)
RB3LYP Energy	-225.254339131 Hartree
Dipole Moment	3.9694 Debye
Server	batch (202710)
CPU time	3.7 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	11.1111260	0.37062726908
b	10.2764911	0.34278684556
c	5.3721595	0.17919595229

Atom	Symbol	Charge
1	C	0.707780
2	N	-0.753909
3	H	0.315380
4	H	0.341839
5	N	-0.753909
6	H	0.341839
7	H	0.315380
8	O	-0.514399

Display Range		- / 68
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.09464 Hartree
2	-	2	-14.35388 Hartree
3	-	2	-14.35388 Hartree
4	-	2	-10.30678 Hartree
5	-	2	-1.02993 Hartree
6	-	2	-0.90533 Hartree
7	-	2	-0.86639 Hartree
8	-	2	-0.60701 Hartree
9	-	2	-0.53554 Hartree
10	-	2	-0.51862 Hartree
11	-	2	-0.45847 Hartree
12	-	2	-0.41343 Hartree
13	-	2	-0.39852 Hartree
14	-	2	-0.26828 Hartree
15	-	2	-0.26212 Hartree
16	-	2	-0.24680 Hartree
17	-	0	0.04933 Hartree
18	-	0	0.05847 Hartree
19	-	0	0.11065 Hartree
20	-	0	0.11259 Hartree
21	-	0	0.14116 Hartree
22	-	0	0.26612 Hartree
23	-	0	0.33569 Hartree
24	-	0	0.40849 Hartree
25	-	0	0.56812 Hartree
26	-	0	0.58182 Hartree
27	-	0	0.60323 Hartree
28	-	0	0.64963 Hartree
29	-	0	0.68830 Hartree
30	-	0	0.70136 Hartree
31	-	0	0.73726 Hartree
32	-	0	0.79021 Hartree
33	-	0	0.82728 Hartree
34	-	0	0.85576 Hartree
35	-	0	0.85680 Hartree
36	-	0	0.87789 Hartree
37	-	0	0.90283 Hartree
38	-	0	1.05122 Hartree
39	-	0	1.05217 Hartree
40	-	0	1.07533 Hartree
41	-	0	1.14370 Hartree
42	-	0	1.20316 Hartree
43	-	0	1.36042 Hartree
44	-	0	1.38851 Hartree
45	-	0	1.43520 Hartree
46	-	0	1.61912 Hartree
47	-	0	1.73883 Hartree
48	-	0	1.76671 Hartree
49	-	0	1.82084 Hartree
50	-	0	1.85003 Hartree
51	-	0	1.85349 Hartree
52	-	0	1.98584 Hartree
53	-	0	2.03241 Hartree
54	-	0	2.16208 Hartree
55	-	0	2.16261 Hartree
56	-	0	2.23428 Hartree
57	-	0	2.29875 Hartree
58	-	0	2.49736 Hartree
59	-	0	2.55831 Hartree
60	-	0	2.57830 Hartree
61	-	0	2.67975 Hartree
62	-	0	2.88692 Hartree
63	-	0	3.01351 Hartree
64	-	0	3.07708 Hartree
65	-	0	3.75135 Hartree
66	-	0	3.81269 Hartree
67	-	0	4.06327 Hartree
68	-	0	4.35645 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	0.80757
2	N	-0.90685
3	H	0.40416
4	H	0.42450
5	N	-0.90685
6	H	0.42450
7	H	0.40416
8	O	-0.65120

Display Range		- / 68
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997665	-10.306759549 Hartree
2	C1 Val(2s)	0.724767498	-0.045650461 Hartree
3	C1 Ryd(3s)	0.002037890	2.225742966 Hartree
4	C1 Ryd(4s)	0.000193876	2.217165650 Hartree
5	C1 Val(2p)	0.820760066	-0.101841699 Hartree
6	C1 Ryd(3p)	0.002291209	0.587922544 Hartree
7	C1 Val(2p)	0.833602477	0.022588552 Hartree
8	C1 Ryd(3p)	0.009159758	0.676496260 Hartree
9	C1 Val(2p)	0.770443903	0.073506241 Hartree
10	C1 Ryd(3p)	0.017356543	0.710959617 Hartree
11	C1 Ryd(3d)	0.001866852	1.963486274 Hartree
12	C1 Ryd(3d)	0.003257770	2.136563661 Hartree
13	C1 Ryd(3d)	0.004592477	2.592629291 Hartree
14	C1 Ryd(3d)	0.000656152	2.308631359 Hartree
15	C1 Ryd(3d)	0.001450353	2.509065411 Hartree
16	N2 Cor(1s)	1.999999436	-14.353841370 Hartree
17	N2 Val(2s)	1.388194708	-0.478434949 Hartree
18	N2 Ryd(3s)	0.000731080	1.401860159 Hartree
19	N2 Ryd(4s)	0.000045517	3.720397401 Hartree
20	N2 Val(2p)	1.764813055	-0.248230295 Hartree
21	N2 Ryd(3p)	0.002122215	0.753528884 Hartree
22	N2 Val(2p)	1.357674416	-0.209630052 Hartree
23	N2 Ryd(3p)	0.001621673	0.879678177 Hartree
24	N2 Val(2p)	1.385125181	-0.219268339 Hartree
25	N2 Ryd(3p)	0.001049493	1.056397633 Hartree
26	N2 Ryd(3d)	0.000909002	1.860180720 Hartree
27	N2 Ryd(3d)	0.001230091	1.905182301 Hartree
28	N2 Ryd(3d)	0.001173144	2.300839812 Hartree
29	N2 Ryd(3d)	0.001316446	2.139644982 Hartree
30	N2 Ryd(3d)	0.000839703	2.058086841 Hartree
31	H3 Val(1s)	0.594520677	0.077210201 Hartree
32	H3 Ryd(2s)	0.001315510	0.609807143 Hartree
33	H4 Val(1s)	0.573736416	0.137762025 Hartree
34	H4 Ryd(2s)	0.001764965	0.602417348 Hartree
35	N5 Cor(1s)	1.999999436	-14.353841370 Hartree
36	N5 Val(2s)	1.388194708	-0.478434949 Hartree
37	N5 Ryd(3s)	0.000731080	1.401860159 Hartree
38	N5 Ryd(4s)	0.000045517	3.720397401 Hartree
39	N5 Val(2p)	1.764813055	-0.248230295 Hartree
40	N5 Ryd(3p)	0.002122215	0.753528884 Hartree
41	N5 Val(2p)	1.357674416	-0.209630052 Hartree
42	N5 Ryd(3p)	0.001621673	0.879678177 Hartree
43	N5 Val(2p)	1.385125181	-0.219268339 Hartree
44	N5 Ryd(3p)	0.001049493	1.056397633 Hartree
45	N5 Ryd(3d)	0.000909002	1.860180720 Hartree
46	N5 Ryd(3d)	0.001230091	1.905182301 Hartree
47	N5 Ryd(3d)	0.001173144	2.300839812 Hartree
48	N5 Ryd(3d)	0.001316446	2.139644982 Hartree
49	N5 Ryd(3d)	0.000839703	2.058086841 Hartree
50	H6 Val(1s)	0.573736416	0.137762025 Hartree
51	H6 Ryd(2s)	0.001764965	0.602417348 Hartree
52	H7 Val(1s)	0.594520677	0.077210201 Hartree
53	H7 Ryd(2s)	0.001315510	0.609807143 Hartree
54	O8 Cor(1s)	1.999997813	-19.094532944 Hartree
55	O8 Val(2s)	1.706444462	-0.629079531 Hartree
56	O8 Ryd(3s)	0.000432200	1.987574159 Hartree
57	O8 Ryd(4s)	0.000051310	3.616829798 Hartree
58	O8 Val(2p)	1.533291929	-0.208280018 Hartree
59	O8 Ryd(3p)	0.000706709	1.056570324 Hartree
60	O8 Val(2p)	1.837860200	-0.216642120 Hartree
61	O8 Ryd(3p)	0.001196431	1.196649204 Hartree
62	O8 Val(2p)	1.558006417	-0.237271715 Hartree
63	O8 Ryd(3p)	0.000295174	1.347759656 Hartree
64	O8 Ryd(3d)	0.000041662	1.855448091 Hartree
65	O8 Ryd(3d)	0.003992375	2.050444920 Hartree
66	O8 Ryd(3d)	0.003802325	2.185088617 Hartree
67	O8 Ryd(3d)	0.000006714	1.883861183 Hartree
68	O8 Ryd(3d)	0.005074337	2.660930821 Hartree

Display Range		- / 68
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997665	-10.306759549 Hartree
2	CR(1)N2 s(100.00%)	1.999999436	-14.353841370 Hartree
3	CR(1)N5 s(100.00%)	1.999999436	-14.353841370 Hartree
4	CR(1)O8 s(100.00%)	1.999997813	-19.094532944 Hartree
5	LP(1)N2 s(8.19%)p11.20(91.76%)d0.01(0.05%)	1.819332883	-0.272642915 Hartree
6	LP(1)N5 s(8.19%)p11.20(91.76%)d0.01(0.05%)	1.819332883	-0.272642915 Hartree
7	LP(1)O8 s(60.56%)p0.65(39.39%)d0.00(0.04%)	1.976150224	-0.519186808 Hartree
8	LP(2)O8 s(0.00%)p1.00(99.80%)d0.00(0.20%)	1.844201288	-0.218723212 Hartree
9	BD(1)C1(N2) 1s(32.53%)p2.07(67.35%)d0.00(0.13%)	0.808748738	-0.004416731 Hartree
10	BD(1)N2(C1) 2s(38.20%)p1.61(61.69%)d0.00(0.10%)	1.258467125	-0.263713839 Hartree
11	BD(1)C1(N5) 1s(32.53%)p2.07(67.35%)d0.00(0.13%)	0.808748738	-0.004416731 Hartree
12	BD(1)N5(C1) 5s(38.20%)p1.61(61.69%)d0.00(0.10%)	1.258467125	-0.263713839 Hartree
13	BD(1)C1(O8) 1s(0.00%)p1.00(99.70%)d0.00(0.30%)	0.820244992	-0.099325525 Hartree
14	BD(1)O8(C1) 8s(0.00%)p1.00(99.73%)d0.00(0.27%)	1.534794023	-0.208720088 Hartree
15	BD(2)C1(O8) 1s(34.82%)p1.87(65.04%)d0.00(0.13%)	0.714412693	0.094744983 Hartree
16	BD(2)O8(C1) 8s(39.41%)p1.53(60.26%)d0.01(0.33%)	1.293916221	-0.342138838 Hartree
17	BD(1)N2(H3) 2s(26.14%)p2.82(73.77%)d0.00(0.10%)	1.405469262	-0.310194822 Hartree
18	BD(1)H3(N2) 3s(100.00%)	0.594507572	0.080033470 Hartree
19	BD(1)N2(H4) 2s(27.36%)p2.65(72.54%)d0.00(0.10%)	1.420308113	-0.299879126 Hartree
20	BD(1)H4(N2) 4s(100.00%)	0.573727825	0.140265933 Hartree
21	BD(1)N5(H6) 5s(27.36%)p2.65(72.54%)d0.00(0.10%)	1.420308113	-0.299879126 Hartree
22	BD(1)H6(N5) 6s(100.00%)	0.573727825	0.140265933 Hartree
23	BD(1)N5(H7) 5s(26.14%)p2.82(73.77%)d0.00(0.10%)	1.405469262	-0.310194822 Hartree
24	BD(1)H7(N5) 7s(100.00%)	0.594507572	0.080033470 Hartree
25	RY(1)C1 s(8.96%)p10.08(90.30%)d0.08(0.74%)	0.017362714	0.762527223 Hartree
26	RY(2)C1 s(0.00%)p1.00(73.03%)d0.37(26.97%)	0.012510998	1.169183818 Hartree
27	RY(3)C1 s(0.00%)p1.00(8.82%)d10.34(91.18%)	0.004999485	2.009428026 Hartree
28	RY(4)C1 s(7.65%)p0.05(0.37%)d12.03(91.98%)	0.002012970	1.944532949 Hartree
29	RY(5)C1 s(0.00%)p1.00(32.52%)d2.08(67.48%)	0.001976772	1.966215810 Hartree
30	RY(6)C1 s(16.06%)p0.03(0.51%)d5.20(83.44%)	0.000927183	2.439458860 Hartree
31	RY(7)C1 s(87.67%)p0.04(3.45%)d0.10(8.88%)	0.000322286	3.469303097 Hartree
32	RY(8)C1 s(0.00%)p1.00(86.13%)d0.16(13.87%)	0.000168408	0.833393153 Hartree
33	RY(9)C1 s(36.15%)p0.04(1.53%)d1.72(62.32%)	0.000000587	1.532470957 Hartree
34	RY(10)C1 s(43.64%)p0.09(3.90%)d1.20(52.46%)	0.000000262	1.764165779 Hartree
35	RY(1)N2 s(28.80%)p2.31(66.43%)d0.17(4.77%)	0.001502065	1.087614106 Hartree
36	RY(2)N2 s(9.03%)p9.04(81.69%)d1.03(9.27%)	0.000954701	0.966680558 Hartree
37	RY(3)N2 s(27.92%)p1.41(39.47%)d1.17(32.61%)	0.000660836	1.635164373 Hartree
38	RY(4)N2 s(9.04%)p4.89(44.23%)d5.17(46.73%)	0.000075139	1.275597383 Hartree
39	RY(5)N2 s(20.99%)p0.99(20.79%)d2.77(58.22%)	0.000047623	1.740432160 Hartree
40	RY(6)N2 s(1.64%)p7.88(12.89%)d52.24(85.47%)	0.000018207	2.126193755 Hartree
41	RY(7)N2 s(23.47%)p0.73(17.02%)d2.54(59.51%)	0.000008666	2.130601878 Hartree
42	RY(8)N2 s(4.38%)p2.57(11.24%)d19.27(84.38%)	0.000001028	1.818090732 Hartree
43	RY(9)N2 s(71.79%)p0.06(3.99%)d0.34(24.22%)	0.000000021	3.132005326 Hartree
44	RY(10)N2 s(3.06%)p0.82(2.49%)d30.90(94.45%)	0.000000054	2.154283707 Hartree
45	RY(1)H3 s(100.00%)	0.001328615	0.606983875 Hartree
46	RY(1)H4 s(100.00%)	0.001773555	0.599913440 Hartree
47	RY(1)N5 s(28.80%)p2.31(66.43%)d0.17(4.77%)	0.001502065	1.087614106 Hartree
48	RY(2)N5 s(9.03%)p9.04(81.69%)d1.03(9.27%)	0.000954701	0.966680558 Hartree
49	RY(3)N5 s(27.92%)p1.41(39.47%)d1.17(32.61%)	0.000660836	1.635164373 Hartree
50	RY(4)N5 s(9.04%)p4.89(44.23%)d5.17(46.73%)	0.000075139	1.275597383 Hartree
51	RY(5)N5 s(20.99%)p0.99(20.79%)d2.77(58.22%)	0.000047623	1.740432160 Hartree
52	RY(6)N5 s(1.64%)p7.88(12.89%)d52.24(85.47%)	0.000018207	2.126193755 Hartree
53	RY(7)N5 s(23.47%)p0.73(17.02%)d2.54(59.51%)	0.000008666	2.130601879 Hartree
54	RY(8)N5 s(4.38%)p2.57(11.24%)d19.27(84.38%)	0.000001028	1.818090732 Hartree
55	RY(9)N5 s(71.79%)p0.06(3.99%)d0.34(24.22%)	0.000000021	3.132005322 Hartree
56	RY(10)N5 s(3.06%)p0.82(2.49%)d30.90(94.45%)	0.000000054	2.154283710 Hartree
57	RY(1)H6 s(100.00%)	0.001773555	0.599913440 Hartree
58	RY(1)H7 s(100.00%)	0.001328615	0.606983875 Hartree
59	RY(1)O8 s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.001229671	1.172928309 Hartree
60	RY(2)O8 s(0.00%)p1.00(98.40%)d0.02(1.60%)	0.000606345	1.087847917 Hartree
61	RY(3)O8 s(39.13%)p1.28(50.08%)d0.28(10.79%)	0.000128028	2.094825881 Hartree
62	RY(4)O8 s(55.59%)p0.70(38.75%)d0.10(5.66%)	0.000109270	1.635744820 Hartree
63	RY(5)O8 s(0.82%)p1.81(1.49%)d99.99(97.69%)	0.000042085	1.857625589 Hartree
64	RY(6)O8 s(0.00%)p1.00(0.49%)d99.99(99.51%)	0.000017140	2.164302287 Hartree
65	RY(7)O8 s(61.02%)p0.07(4.23%)d0.57(34.75%)	0.000006374	2.539230405 Hartree
66	RY(8)O8 s(0.00%)p1.00(1.60%)d61.58(98.40%)	0.000001501	2.066195714 Hartree
67	RY(9)O8 s(4.92%)p0.09(0.45%)d19.22(94.62%)	0.000000070	2.004192216 Hartree
68	RY(10)O8 s(38.54%)p0.14(5.34%)d1.46(56.12%)	0.000000004	3.215759199 Hartree

Display Range		- / 68
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999997665	-10.306759549 Hartree
2	CR(1)N2	2	1.999999436	-14.353841370 Hartree
3	CR(1)N5	3	1.999999436	-14.353841370 Hartree
4	CR(1)O8	4	1.999997813	-19.094532944 Hartree
5	LP(1)N2	5	1.819332883	-0.272642915 Hartree
6	LP(1)N5	6	1.819332883	-0.272642915 Hartree
7	LP(1)O8	7	1.976150224	-0.519186808 Hartree
8	LP(2)O8	8	1.844201288	-0.218723212 Hartree
9	BD(1)C1-N2	9, 10	1.994158995	-0.722986524 Hartree
10	BD(1)C1-N5	11, 12	1.994158995	-0.722986524 Hartree
11	BD(1)C1-O8	13, 14	1.994429272	-0.340320133 Hartree
12	BD(2)C1-O8	15, 16	1.993789620	-0.868639372 Hartree
13	BD(1)N2-H3	17, 18	1.986571171	-0.594864344 Hartree
14	BD(1)N2-H4	19, 20	1.987069287	-0.600661855 Hartree
15	BD(1)N5-H6	21, 22	1.987069287	-0.600661855 Hartree
16	BD(1)N5-H7	23, 24	1.986571171	-0.594864344 Hartree
17	BD*(1)C1-N2		0.073056868	0.454855954 Hartree
18	BD*(1)C1-N5		0.073056868	0.454855954 Hartree
19	BD*(1)C1-O8		0.360609744	0.032274520 Hartree
20	BD*(2)C1-O8		0.014539294	0.621245517 Hartree
21	BD*(1)N2-H3		0.013405663	0.364702992 Hartree
22	BD*(1)N2-H4		0.006966652	0.441048663 Hartree
23	BD*(1)N5-H6		0.006966652	0.441048663 Hartree
24	BD*(1)N5-H7		0.013405663	0.364702992 Hartree
25	RY(1)C1	25	0.017362714	0.762527223 Hartree
26	RY(2)C1	26	0.012510998	1.169183818 Hartree
27	RY(3)C1	27	0.004999485	2.009428026 Hartree
28	RY(4)C1	28	0.002012970	1.944532949 Hartree
29	RY(5)C1	29	0.001976772	1.966215810 Hartree
30	RY(6)C1	30	0.000927183	2.439458860 Hartree
31	RY(7)C1	31	0.000322286	3.469303097 Hartree
32	RY(8)C1	32	0.000168408	0.833393153 Hartree
33	RY(9)C1	33	0.000000587	1.532470957 Hartree
34	RY(10)C1	34	0.000000262	1.764165779 Hartree
35	RY(1)N2	35	0.001502065	1.087614106 Hartree
36	RY(2)N2	36	0.000954701	0.966680558 Hartree
37	RY(3)N2	37	0.000660836	1.635164373 Hartree
38	RY(4)N2	38	0.000075139	1.275597383 Hartree
39	RY(5)N2	39	0.000047623	1.740432160 Hartree
40	RY(6)N2	40	0.000018207	2.126193755 Hartree
41	RY(7)N2	41	0.000008666	2.130601878 Hartree
42	RY(8)N2	42	0.000001028	1.818090732 Hartree
43	RY(9)N2	43	0.000000021	3.132005326 Hartree
44	RY(10)N2	44	0.000000054	2.154283707 Hartree
45	RY(1)H3	45	0.001328615	0.606983875 Hartree
46	RY(1)H4	46	0.001773555	0.599913440 Hartree
47	RY(1)N5	47	0.001502065	1.087614106 Hartree
48	RY(2)N5	48	0.000954701	0.966680558 Hartree
49	RY(3)N5	49	0.000660836	1.635164373 Hartree
50	RY(4)N5	50	0.000075139	1.275597383 Hartree
51	RY(5)N5	51	0.000047623	1.740432160 Hartree
52	RY(6)N5	52	0.000018207	2.126193755 Hartree
53	RY(7)N5	53	0.000008666	2.130601879 Hartree
54	RY(8)N5	54	0.000001028	1.818090732 Hartree
55	RY(9)N5	55	0.000000021	3.132005322 Hartree
56	RY(10)N5	56	0.000000054	2.154283710 Hartree
57	RY(1)H6	57	0.001773555	0.599913440 Hartree
58	RY(1)H7	58	0.001328615	0.606983875 Hartree
59	RY(1)O8	59	0.001229671	1.172928309 Hartree
60	RY(2)O8	60	0.000606345	1.087847917 Hartree
61	RY(3)O8	61	0.000128028	2.094825881 Hartree
62	RY(4)O8	62	0.000109270	1.635744820 Hartree
63	RY(5)O8	63	0.000042085	1.857625589 Hartree
64	RY(6)O8	64	0.000017140	2.164302287 Hartree
65	RY(7)O8	65	0.000006374	2.539230405 Hartree
66	RY(8)O8	66	0.000001501	2.066195714 Hartree
67	RY(9)O8	67	0.000000070	2.004192216 Hartree
68	RY(10)O8	68	0.000000004	3.215759199 Hartree

I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER