WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C5H11N
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-251.90437272 Hartree
Dipole Moment	0.8582 Debye
Server	batch (102252)
CPU time	41.4 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	4.5064823	0.15032006909
b	4.4189693	0.14740094963
c	2.5267476	0.08428322770

Atom	Symbol	Charge
1	C	-0.248792
2	C	-0.263910
3	C	-0.248792
4	C	-0.127709
5	N	-0.544936
6	C	-0.127709
7	H	0.133288
8	H	0.104818
9	H	0.293198
10	H	0.104818
11	H	0.133288
12	H	0.140414
13	H	0.126953
14	H	0.125757
15	H	0.131945
16	H	0.140414
17	H	0.126953

ÿ ??/TR>

Display Range		- / 112
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-14.30948 Hartree
2	-	2	-10.19931 Hartree
3	-	2	-10.19930 Hartree
4	-	2	-10.17509 Hartree
5	-	2	-10.17304 Hartree
6	-	2	-10.17303 Hartree
7	-	2	-0.89903 Hartree
8	-	2	-0.77536 Hartree
9	-	2	-0.74168 Hartree
10	-	2	-0.62738 Hartree
11	-	2	-0.61077 Hartree
12	-	2	-0.54385 Hartree
13	-	2	-0.50222 Hartree
14	-	2	-0.44567 Hartree
15	-	2	-0.44229 Hartree
16	-	2	-0.41485 Hartree
17	-	2	-0.39990 Hartree
18	-	2	-0.38947 Hartree
19	-	2	-0.37522 Hartree
20	-	2	-0.33933 Hartree
21	-	2	-0.32150 Hartree
22	-	2	-0.30599 Hartree
23	-	2	-0.30435 Hartree
24	-	2	-0.21454 Hartree
25	-	0	0.08395 Hartree
26	-	0	0.11832 Hartree
27	-	0	0.12837 Hartree
28	-	0	0.13678 Hartree
29	-	0	0.15744 Hartree
30	-	0	0.16753 Hartree
31	-	0	0.17336 Hartree
32	-	0	0.18332 Hartree
33	-	0	0.18672 Hartree
34	-	0	0.18738 Hartree
35	-	0	0.18938 Hartree
36	-	0	0.22905 Hartree
37	-	0	0.24121 Hartree
38	-	0	0.25173 Hartree
39	-	0	0.26497 Hartree
40	-	0	0.28354 Hartree
41	-	0	0.28924 Hartree
42	-	0	0.52569 Hartree
43	-	0	0.53412 Hartree
44	-	0	0.55538 Hartree
45	-	0	0.55768 Hartree
46	-	0	0.56950 Hartree
47	-	0	0.59287 Hartree
48	-	0	0.59433 Hartree
49	-	0	0.64413 Hartree
50	-	0	0.66067 Hartree
51	-	0	0.67396 Hartree
52	-	0	0.72038 Hartree
53	-	0	0.73269 Hartree
54	-	0	0.79779 Hartree
55	-	0	0.81671 Hartree
56	-	0	0.83563 Hartree
57	-	0	0.84376 Hartree
58	-	0	0.85304 Hartree
59	-	0	0.85597 Hartree
60	-	0	0.89000 Hartree
61	-	0	0.89806 Hartree
62	-	0	0.91321 Hartree
63	-	0	0.92752 Hartree
64	-	0	0.94466 Hartree
65	-	0	0.95302 Hartree
66	-	0	0.96911 Hartree
67	-	0	0.97627 Hartree
68	-	0	0.99135 Hartree
69	-	0	1.02174 Hartree
70	-	0	1.20876 Hartree
71	-	0	1.21193 Hartree
72	-	0	1.29383 Hartree
73	-	0	1.37830 Hartree
74	-	0	1.40914 Hartree
75	-	0	1.43159 Hartree
76	-	0	1.54156 Hartree
77	-	0	1.60463 Hartree
78	-	0	1.65903 Hartree
79	-	0	1.72001 Hartree
80	-	0	1.74234 Hartree
81	-	0	1.76363 Hartree
82	-	0	1.79269 Hartree
83	-	0	1.90695 Hartree
84	-	0	1.92411 Hartree
85	-	0	1.94667 Hartree
86	-	0	1.99902 Hartree
87	-	0	2.00612 Hartree
88	-	0	2.03044 Hartree
89	-	0	2.04101 Hartree
90	-	0	2.09486 Hartree
91	-	0	2.15706 Hartree
92	-	0	2.18351 Hartree
93	-	0	2.27998 Hartree
94	-	0	2.28616 Hartree
95	-	0	2.36732 Hartree
96	-	0	2.37244 Hartree
97	-	0	2.40075 Hartree
98	-	0	2.41694 Hartree
99	-	0	2.43024 Hartree
100	-	0	2.44825 Hartree
101	-	0	2.61086 Hartree
102	-	0	2.64918 Hartree
103	-	0	2.68968 Hartree
104	-	0	2.74095 Hartree
105	-	0	2.74408 Hartree
106	-	0	2.81251 Hartree
107	-	0	3.92836 Hartree
108	-	0	4.17214 Hartree
109	-	0	4.23374 Hartree
110	-	0	4.42188 Hartree
111	-	0	4.54415 Hartree
112	-	0	4.55863 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.47003
2	C	-0.46434
3	C	-0.47003
4	C	-0.26006
5	N	-0.70689
6	C	-0.26006
7	H	0.23346
8	H	0.18930
9	H	0.38210
10	H	0.18930
11	H	0.23346
12	H	0.23384
13	H	0.23683
14	H	0.22360
15	H	0.23888
16	H	0.23384
17	H	0.23683

Display Range		- / 112
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997114	-10.173014863 Hartree
2	C1 Val(2s)	1.044428315	-0.152782256 Hartree
3	C1 Ryd(3s)	0.000652726	1.495133814 Hartree
4	C1 Ryd(4s)	0.000039369	4.291041663 Hartree
5	C1 Val(2p)	1.214129133	-0.063781005 Hartree
6	C1 Ryd(3p)	0.002709678	0.811806340 Hartree
7	C1 Val(2p)	1.060246422	-0.040718093 Hartree
8	C1 Ryd(3p)	0.001378756	0.641720287 Hartree
9	C1 Val(2p)	1.139406117	-0.051854638 Hartree
10	C1 Ryd(3p)	0.002974542	0.738131694 Hartree
11	C1 Ryd(3d)	0.000570915	1.990232043 Hartree
12	C1 Ryd(3d)	0.000865341	2.106187463 Hartree
13	C1 Ryd(3d)	0.000489991	2.042518523 Hartree
14	C1 Ryd(3d)	0.001138996	2.208937482 Hartree
15	C1 Ryd(3d)	0.001006451	2.162525512 Hartree
16	C2 Cor(1s)	1.999997153	-10.175051925 Hartree
17	C2 Val(2s)	1.041529945	-0.152474434 Hartree
18	C2 Ryd(3s)	0.000568669	1.495646293 Hartree
19	C2 Ryd(4s)	0.000039166	4.283721490 Hartree
20	C2 Val(2p)	1.176230863	-0.059589246 Hartree
21	C2 Ryd(3p)	0.001522740	0.710499359 Hartree
22	C2 Val(2p)	1.204166726	-0.064338105 Hartree
23	C2 Ryd(3p)	0.004081174	0.839534705 Hartree
24	C2 Val(2p)	1.030879706	-0.033398231 Hartree
25	C2 Ryd(3p)	0.001216849	0.642075795 Hartree
26	C2 Ryd(3d)	0.000381661	1.973387964 Hartree
27	C2 Ryd(3d)	0.000523883	2.094548228 Hartree
28	C2 Ryd(3d)	0.000473298	2.059160998 Hartree
29	C2 Ryd(3d)	0.001661079	2.207313242 Hartree
30	C2 Ryd(3d)	0.001064029	2.173624198 Hartree
31	C3 Cor(1s)	1.999997114	-10.173014863 Hartree
32	C3 Val(2s)	1.044428315	-0.152782256 Hartree
33	C3 Ryd(3s)	0.000652726	1.495133814 Hartree
34	C3 Ryd(4s)	0.000039369	4.291041662 Hartree
35	C3 Val(2p)	1.214129133	-0.063781005 Hartree
36	C3 Ryd(3p)	0.002709678	0.811806340 Hartree
37	C3 Val(2p)	1.060246422	-0.040718093 Hartree
38	C3 Ryd(3p)	0.001378756	0.641720287 Hartree
39	C3 Val(2p)	1.139406117	-0.051854638 Hartree
40	C3 Ryd(3p)	0.002974542	0.738131694 Hartree
41	C3 Ryd(3d)	0.000570915	1.990232043 Hartree
42	C3 Ryd(3d)	0.000865341	2.106187463 Hartree
43	C3 Ryd(3d)	0.000489991	2.042518523 Hartree
44	C3 Ryd(3d)	0.001138996	2.208937482 Hartree
45	C3 Ryd(3d)	0.001006451	2.162525512 Hartree
46	C4 Cor(1s)	1.999997002	-10.199284725 Hartree
47	C4 Val(2s)	1.022501701	-0.151443462 Hartree
48	C4 Ryd(3s)	0.001305329	1.391178957 Hartree
49	C4 Ryd(4s)	0.000055555	4.338407786 Hartree
50	C4 Val(2p)	1.155231552	-0.060622942 Hartree
51	C4 Ryd(3p)	0.003909254	0.803569367 Hartree
52	C4 Val(2p)	1.058685177	-0.046158096 Hartree
53	C4 Ryd(3p)	0.001203377	0.611014367 Hartree
54	C4 Val(2p)	1.008704895	-0.042987143 Hartree
55	C4 Ryd(3p)	0.002770920	0.738815962 Hartree
56	C4 Ryd(3d)	0.000747876	2.010987755 Hartree
57	C4 Ryd(3d)	0.001419271	2.141725998 Hartree
58	C4 Ryd(3d)	0.000911987	2.044542647 Hartree
59	C4 Ryd(3d)	0.001376709	2.205080240 Hartree
60	C4 Ryd(3d)	0.001240652	2.179524668 Hartree
61	N5 Cor(1s)	1.999998795	-14.309455880 Hartree
62	N5 Val(2s)	1.358501665	-0.413274984 Hartree
63	N5 Ryd(3s)	0.000791144	1.624747047 Hartree
64	N5 Ryd(4s)	0.000026378	3.834034623 Hartree
65	N5 Val(2p)	1.707420849	-0.193692084 Hartree
66	N5 Ryd(3p)	0.005016051	0.871752677 Hartree
67	N5 Val(2p)	1.410022689	-0.167853566 Hartree
68	N5 Ryd(3p)	0.003475132	1.114204799 Hartree
69	N5 Val(2p)	1.213068109	-0.137082516 Hartree
70	N5 Ryd(3p)	0.002162801	0.982000007 Hartree
71	N5 Ryd(3d)	0.001065827	1.933117586 Hartree
72	N5 Ryd(3d)	0.001778788	2.254175265 Hartree
73	N5 Ryd(3d)	0.000189725	2.055616195 Hartree
74	N5 Ryd(3d)	0.002365094	2.177079908 Hartree
75	N5 Ryd(3d)	0.001011635	2.227531778 Hartree
76	C6 Cor(1s)	1.999997002	-10.199284725 Hartree
77	C6 Val(2s)	1.022501701	-0.151443462 Hartree
78	C6 Ryd(3s)	0.001305329	1.391178957 Hartree
79	C6 Ryd(4s)	0.000055555	4.338407786 Hartree
80	C6 Val(2p)	1.155231552	-0.060622942 Hartree
81	C6 Ryd(3p)	0.003909254	0.803569367 Hartree
82	C6 Val(2p)	1.058685177	-0.046158096 Hartree
83	C6 Ryd(3p)	0.001203377	0.611014367 Hartree
84	C6 Val(2p)	1.008704895	-0.042987143 Hartree
85	C6 Ryd(3p)	0.002770920	0.738815962 Hartree
86	C6 Ryd(3d)	0.000747876	2.010987755 Hartree
87	C6 Ryd(3d)	0.001419271	2.141725998 Hartree
88	C6 Ryd(3d)	0.000911987	2.044542647 Hartree
89	C6 Ryd(3d)	0.001376709	2.205080240 Hartree
90	C6 Ryd(3d)	0.001240652	2.179524668 Hartree
91	H7 Val(1s)	0.765429928	0.112116855 Hartree
92	H7 Ryd(2s)	0.001114909	0.642887886 Hartree
93	H8 Val(1s)	0.807308234	0.084223469 Hartree
94	H8 Ryd(2s)	0.003390770	0.688523646 Hartree
95	H9 Val(1s)	0.615908677	0.155664283 Hartree
96	H9 Ryd(2s)	0.001990419	0.669793709 Hartree
97	H10 Val(1s)	0.807308234	0.084223469 Hartree
98	H10 Ryd(2s)	0.003390770	0.688523646 Hartree
99	H11 Val(1s)	0.765429928	0.112116855 Hartree
100	H11 Ryd(2s)	0.001114909	0.642887886 Hartree
101	H12 Val(1s)	0.763824455	0.115193640 Hartree
102	H12 Ryd(2s)	0.002339048	0.684426036 Hartree
103	H13 Val(1s)	0.761975610	0.112221170 Hartree
104	H13 Ryd(2s)	0.001198455	0.665223423 Hartree
105	H14 Val(1s)	0.774260485	0.103521982 Hartree
106	H14 Ryd(2s)	0.002137744	0.688152472 Hartree
107	H15 Val(1s)	0.759979784	0.116281367 Hartree
108	H15 Ryd(2s)	0.001138205	0.662798692 Hartree
109	H16 Val(1s)	0.763824455	0.115193640 Hartree
110	H16 Ryd(2s)	0.002339048	0.684426036 Hartree
111	H17 Val(1s)	0.761975610	0.112221170 Hartree
112	H17 Ryd(2s)	0.001198455	0.665223423 Hartree

Display Range		- / 112
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997114	-10.173014863 Hartree
2	CR(1)C2 s(100.00%)	1.999997153	-10.175051925 Hartree
3	CR(1)C3 s(100.00%)	1.999997114	-10.173014863 Hartree
4	CR(1)C4 s(100.00%)	1.999997002	-10.199284725 Hartree
5	CR(1)N5 s(100.00%)	1.999998795	-14.309455880 Hartree
6	CR(1)C6 s(100.00%)	1.999997002	-10.199284725 Hartree
7	LP(1)N5 s(18.51%)p4.40(81.41%)d0.00(0.07%)	1.920805860	-0.252227227 Hartree
8	BD(1)C1(C2) 1s(27.06%)p2.69(72.89%)d0.00(0.05%)	0.999378766	-0.048752427 Hartree
9	BD(1)C2(C1) 2s(26.96%)p2.71(72.99%)d0.00(0.05%)	1.000108260	-0.049940338 Hartree
10	BD(1)C1(C6) 1s(26.61%)p2.76(73.33%)d0.00(0.06%)	1.001323028	-0.051331677 Hartree
11	BD(1)C6(C1) 6s(28.01%)p2.57(71.94%)d0.00(0.05%)	1.001253007	-0.054300557 Hartree
12	BD(1)C1(H16) 1s(22.92%)p3.36(76.99%)d0.00(0.09%)	1.233250378	-0.096463135 Hartree
13	BD(1)H16(C1) 16s(100.00%)	0.763813032	0.117466988 Hartree
14	BD(1)C1(H17) 1s(23.37%)p3.27(76.54%)d0.00(0.09%)	1.229440281	-0.095925393 Hartree
15	BD(1)H17(C1) 17s(100.00%)	0.761974129	0.113036676 Hartree
16	BD(1)C2(C3) 2s(26.96%)p2.71(72.99%)d0.00(0.05%)	1.000108260	-0.049940338 Hartree
17	BD(1)C3(C2) 3s(27.06%)p2.69(72.89%)d0.00(0.05%)	0.999378766	-0.048752427 Hartree
18	BD(1)C2(H14) 2s(22.46%)p3.45(77.45%)d0.00(0.09%)	1.224059638	-0.097723680 Hartree
19	BD(1)H14(C2) 14s(100.00%)	0.774249935	0.105673928 Hartree
20	BD(1)C2(H15) 2s(23.57%)p3.24(76.35%)d0.00(0.09%)	1.233875292	-0.096319037 Hartree
21	BD(1)H15(C2) 15s(100.00%)	0.759977902	0.117205435 Hartree
22	BD(1)C3(C4) 3s(26.61%)p2.76(73.33%)d0.00(0.06%)	1.001323028	-0.051331677 Hartree
23	BD(1)C4(C3) 4s(28.01%)p2.57(71.94%)d0.00(0.05%)	1.001253007	-0.054300557 Hartree
24	BD(1)C3(H12) 3s(22.92%)p3.36(76.99%)d0.00(0.09%)	1.233250378	-0.096463135 Hartree
25	BD(1)H12(C3) 12s(100.00%)	0.763813032	0.117466988 Hartree
26	BD(1)C3(H13) 3s(23.37%)p3.27(76.54%)d0.00(0.09%)	1.229440281	-0.095925393 Hartree
27	BD(1)H13(C3) 13s(100.00%)	0.761974129	0.113036676 Hartree
28	BD(1)C4(N5) 4s(23.78%)p3.20(76.10%)d0.01(0.12%)	0.804910049	-0.012346833 Hartree
29	BD(1)N5(C4) 5s(29.50%)p2.39(70.40%)d0.00(0.10%)	1.200262200	-0.207517286 Hartree
30	BD(1)C4(H10) 4s(24.03%)p3.16(75.88%)d0.00(0.10%)	1.216844421	-0.108480359 Hartree
31	BD(1)H10(C4) 10s(100.00%)	0.807242841	0.089282776 Hartree
32	BD(1)C4(H11) 4s(24.20%)p3.13(75.70%)d0.00(0.09%)	1.229362976	-0.102179889 Hartree
33	BD(1)H11(C4) 11s(100.00%)	0.765426907	0.113274009 Hartree
34	BD(1)N5(C6) 5s(29.50%)p2.39(70.40%)d0.00(0.10%)	1.200262200	-0.207517286 Hartree
35	BD(1)C6(N5) 6s(23.78%)p3.20(76.10%)d0.01(0.12%)	0.804910049	-0.012346833 Hartree
36	BD(1)N5(H9) 5s(22.40%)p3.46(77.47%)d0.01(0.14%)	1.378013535	-0.235520110 Hartree
37	BD(1)H9(N5) 9s(100.00%)	0.615898019	0.158414931 Hartree
38	BD(1)C6(H7) 6s(24.20%)p3.13(75.70%)d0.00(0.09%)	1.229362976	-0.102179889 Hartree
39	BD(1)H7(C6) 7s(100.00%)	0.765426907	0.113274009 Hartree
40	BD(1)C6(H8) 6s(24.03%)p3.16(75.88%)d0.00(0.10%)	1.216844421	-0.108480359 Hartree
41	BD(1)H8(C6) 8s(100.00%)	0.807242841	0.089282776 Hartree
42	RY(1)C1 s(3.86%)p23.26(89.75%)d1.66(6.39%)	0.003947339	1.109753170 Hartree
43	RY(2)C1 s(3.13%)p24.26(76.05%)d6.64(20.82%)	0.001275502	0.982684641 Hartree
44	RY(3)C1 s(0.00%)p1.00(87.84%)d0.14(12.16%)	0.000708712	0.842654328 Hartree
45	RY(4)C1 s(82.85%)p0.03(2.77%)d0.17(14.39%)	0.000330736	1.836585284 Hartree
46	RY(5)C1 s(2.79%)p1.29(3.61%)d33.55(93.60%)	0.000181929	1.927371790 Hartree
47	RY(6)C1 s(0.82%)p10.78(8.87%)d99.99(90.31%)	0.000101685	2.017195172 Hartree
48	RY(7)C1 s(0.77%)p16.71(12.93%)d99.99(86.30%)	0.000080337	2.004564249 Hartree
49	RY(8)C1 s(16.24%)p0.35(5.63%)d4.81(78.13%)	0.000010570	2.246839482 Hartree
50	RY(9)C1 s(76.30%)p0.05(3.66%)d0.26(20.05%)	0.000004729	3.622575943 Hartree
51	RY(10)C1 s(13.28%)p0.69(9.14%)d5.84(77.58%)	0.000002761	1.881347401 Hartree
52	RY(1)C2 s(2.99%)p29.51(88.23%)d2.94(8.78%)	0.003726469	1.129322539 Hartree
53	RY(2)C2 s(3.30%)p20.85(68.82%)d8.45(27.88%)	0.001200324	1.094542737 Hartree
54	RY(3)C2 s(0.00%)p1.00(88.34%)d0.13(11.66%)	0.000638745	0.839297188 Hartree
55	RY(4)C2 s(85.15%)p0.03(2.20%)d0.15(12.65%)	0.000304098	1.852816161 Hartree
56	RY(5)C2 s(0.00%)p1.00(1.84%)d53.23(98.16%)	0.000189777	1.889954296 Hartree
57	RY(6)C2 s(0.00%)p1.00(9.89%)d9.11(90.11%)	0.000082723	2.057781197 Hartree
58	RY(7)C2 s(16.99%)p1.28(21.67%)d3.61(61.33%)	0.000038371	2.070208879 Hartree
59	RY(8)C2 s(49.97%)p0.11(5.68%)d0.89(44.35%)	0.000004367	3.124860938 Hartree
60	RY(9)C2 s(32.03%)p0.28(8.85%)d1.85(59.12%)	0.000001413	2.511404118 Hartree
61	RY(10)C2 s(9.62%)p0.49(4.71%)d8.91(85.67%)	0.000002050	1.893447594 Hartree
62	RY(1)C3 s(3.86%)p23.26(89.75%)d1.66(6.39%)	0.003947339	1.109753170 Hartree
63	RY(2)C3 s(3.13%)p24.26(76.05%)d6.64(20.82%)	0.001275502	0.982684641 Hartree
64	RY(3)C3 s(0.00%)p1.00(87.84%)d0.14(12.16%)	0.000708712	0.842654328 Hartree
65	RY(4)C3 s(82.85%)p0.03(2.77%)d0.17(14.39%)	0.000330736	1.836585284 Hartree
66	RY(5)C3 s(2.79%)p1.29(3.61%)d33.55(93.60%)	0.000181929	1.927371790 Hartree
67	RY(6)C3 s(0.82%)p10.78(8.87%)d99.99(90.31%)	0.000101685	2.017195173 Hartree
68	RY(7)C3 s(0.77%)p16.71(12.93%)d99.99(86.30%)	0.000080337	2.004564249 Hartree
69	RY(8)C3 s(16.24%)p0.35(5.63%)d4.81(78.13%)	0.000010570	2.246839484 Hartree
70	RY(9)C3 s(76.30%)p0.05(3.66%)d0.26(20.05%)	0.000004729	3.622575940 Hartree
71	RY(10)C3 s(13.28%)p0.69(9.14%)d5.84(77.58%)	0.000002761	1.881347402 Hartree
72	RY(1)C4 s(5.11%)p16.51(84.35%)d2.06(10.54%)	0.004080653	1.189739374 Hartree
73	RY(2)C4 s(15.93%)p1.58(25.22%)d3.69(58.85%)	0.001396848	1.591789089 Hartree
74	RY(3)C4 s(5.51%)p10.86(59.81%)d6.30(34.69%)	0.001196250	1.198527040 Hartree
75	RY(4)C4 s(31.78%)p1.40(44.57%)d0.74(23.65%)	0.000401063	1.293935691 Hartree
76	RY(5)C4 s(2.96%)p0.81(2.39%)d31.94(94.64%)	0.000257875	2.095537200 Hartree
77	RY(6)C4 s(6.22%)p1.04(6.47%)d14.04(87.31%)	0.000220428	2.191077523 Hartree
78	RY(7)C4 s(26.89%)p2.15(57.80%)d0.57(15.30%)	0.000124493	1.107440110 Hartree
79	RY(8)C4 s(12.66%)p0.57(7.25%)d6.33(80.09%)	0.000011530	1.910158055 Hartree
80	RY(9)C4 s(10.83%)p0.67(7.27%)d7.56(81.90%)	0.000004277	2.239405155 Hartree
81	RY(10)C4 s(82.10%)p0.06(5.24%)d0.15(12.66%)	0.000000387	3.623334505 Hartree
82	RY(1)N5 s(8.57%)p10.27(88.08%)d0.39(3.35%)	0.004829201	0.999812348 Hartree
83	RY(2)N5 s(1.14%)p70.28(80.11%)d16.45(18.75%)	0.001501750	1.254189205 Hartree
84	RY(3)N5 s(0.00%)p1.00(80.86%)d0.24(19.14%)	0.000643935	1.319106423 Hartree
85	RY(4)N5 s(84.71%)p0.12(10.45%)d0.06(4.83%)	0.000342006	1.823095815 Hartree
86	RY(5)N5 s(0.00%)p1.00(0.02%)d99.99(99.98%)	0.000171700	2.021560705 Hartree
87	RY(6)N5 s(0.00%)p1.00(19.26%)d4.19(80.74%)	0.000033965	1.942276624 Hartree
88	RY(7)N5 s(5.04%)p1.54(7.77%)d17.30(87.19%)	0.000024208	1.826833472 Hartree
89	RY(8)N5 s(83.43%)p0.02(1.43%)d0.18(15.14%)	0.000004806	3.498174165 Hartree
90	RY(9)N5 s(13.32%)p0.57(7.59%)d5.94(79.09%)	0.000000127	2.300024149 Hartree
91	RY(10)N5 s(3.88%)p1.22(4.74%)d23.55(91.38%)	0.000000395	2.080065735 Hartree
92	RY(1)C6 s(5.11%)p16.51(84.35%)d2.06(10.54%)	0.004080653	1.189739374 Hartree
93	RY(2)C6 s(15.93%)p1.58(25.22%)d3.69(58.85%)	0.001396848	1.591789089 Hartree
94	RY(3)C6 s(5.51%)p10.86(59.81%)d6.30(34.69%)	0.001196250	1.198527041 Hartree
95	RY(4)C6 s(31.78%)p1.40(44.57%)d0.74(23.65%)	0.000401063	1.293935691 Hartree
96	RY(5)C6 s(2.96%)p0.81(2.39%)d31.94(94.64%)	0.000257875	2.095537200 Hartree
97	RY(6)C6 s(6.22%)p1.04(6.47%)d14.04(87.31%)	0.000220428	2.191077523 Hartree
98	RY(7)C6 s(26.89%)p2.15(57.80%)d0.57(15.30%)	0.000124493	1.107440110 Hartree
99	RY(8)C6 s(12.66%)p0.57(7.25%)d6.33(80.09%)	0.000011530	1.910158056 Hartree
100	RY(9)C6 s(10.83%)p0.67(7.27%)d7.56(81.90%)	0.000004277	2.239405153 Hartree
101	RY(10)C6 s(82.10%)p0.06(5.24%)d0.15(12.66%)	0.000000387	3.623334506 Hartree
102	RY(1)H7 s(100.00%)	0.001117930	0.641730732 Hartree
103	RY(1)H8 s(100.00%)	0.003456163	0.683464339 Hartree
104	RY(1)H9 s(100.00%)	0.002001077	0.667043061 Hartree
105	RY(1)H10 s(100.00%)	0.003456163	0.683464339 Hartree
106	RY(1)H11 s(100.00%)	0.001117930	0.641730732 Hartree
107	RY(1)H12 s(100.00%)	0.002350471	0.682152687 Hartree
108	RY(1)H13 s(100.00%)	0.001199936	0.664407917 Hartree
109	RY(1)H14 s(100.00%)	0.002148294	0.686000526 Hartree
110	RY(1)H15 s(100.00%)	0.001140087	0.661874624 Hartree
111	RY(1)H16 s(100.00%)	0.002350471	0.682152687 Hartree
112	RY(1)H17 s(100.00%)	0.001199936	0.664407917 Hartree

Display Range		- / 112
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	24	1.999997114	-10.173014863 Hartree
2	CR(1)C2	25	1.999997153	-10.175051925 Hartree
3	CR(1)C3	26	1.999997114	-10.173014863 Hartree
4	CR(1)C4	27	1.999997002	-10.199284725 Hartree
5	CR(1)N5	28	1.999998795	-14.309455880 Hartree
6	CR(1)C6	29	1.999997002	-10.199284725 Hartree
7	LP(1)N5	30	1.920805860	-0.252227227 Hartree
8	BD(1)C1-C2	31, 32	1.984954948	-0.494719420 Hartree
9	BD(1)C1-C6	33, 34	1.984695016	-0.502049497 Hartree
10	BD(1)C1-H16	35, 36	1.981722609	-0.445353966 Hartree
11	BD(1)C1-H17	37, 38	1.981193581	-0.450559784 Hartree
12	BD(1)C2-C3	39, 40	1.984954948	-0.494719420 Hartree
13	BD(1)C2-H14	41, 42	1.982567271	-0.447832619 Hartree
14	BD(1)C2-H15	43, 44	1.983078243	-0.450054049 Hartree
15	BD(1)C3-C4	45, 46	1.984695016	-0.502049497 Hartree
16	BD(1)C3-H12	47, 48	1.981722609	-0.445353966 Hartree
17	BD(1)C3-H13	49, 50	1.981193581	-0.450559784 Hartree
18	BD(1)C4-N5	51, 52	1.988954399	-0.596483393 Hartree
19	BD(1)C4-H10	53, 54	1.988758143	-0.456465808 Hartree
20	BD(1)C4-H11	55, 56	1.982734345	-0.460037249 Hartree
21	BD(1)N5-C6	57, 58	1.988954399	-0.596483393 Hartree
22	BD(1)N5-H9	59, 60	1.982564084	-0.551042691 Hartree
23	BD(1)C6-H7	61, 62	1.982734345	-0.460037249 Hartree
24	BD(1)C6-H8	63, 64	1.988758143	-0.456465808 Hartree
25	BD*(1)C1-C2		0.014532078	0.396026656 Hartree
26	BD*(1)C1-C6		0.017881018	0.396417263 Hartree
27	BD*(1)C1-H16		0.015340802	0.466357819 Hartree
28	BD*(1)C1-H17		0.010220830	0.467671067 Hartree
29	BD*(1)C2-C3		0.014532078	0.396026656 Hartree
30	BD*(1)C2-H14		0.015742302	0.455782867 Hartree
31	BD*(1)C2-H15		0.010774951	0.470940447 Hartree
32	BD*(1)C3-C4		0.017881018	0.396417263 Hartree
33	BD*(1)C3-H12		0.015340802	0.466357819 Hartree
34	BD*(1)C3-H13		0.010220830	0.467671067 Hartree
35	BD*(1)C4-N5		0.016217850	0.376619274 Hartree
36	BD*(1)C4-H10		0.035329119	0.437268225 Hartree
37	BD*(1)C4-H11		0.012055537	0.471131368 Hartree
38	BD*(1)N5-C6		0.016217850	0.376619274 Hartree
39	BD*(1)N5-H9		0.011347470	0.473937511 Hartree
40	BD*(1)C6-H7		0.012055537	0.471131368 Hartree
41	BD*(1)C6-H8		0.035329119	0.437268225 Hartree
42	RY(1)C1	65	0.003947339	1.109753170 Hartree
43	RY(2)C1	66	0.001275502	0.982684641 Hartree
44	RY(3)C1	67	0.000708712	0.842654328 Hartree
45	RY(4)C1	68	0.000330736	1.836585284 Hartree
46	RY(5)C1	69	0.000181929	1.927371790 Hartree
47	RY(6)C1	70	0.000101685	2.017195172 Hartree
48	RY(7)C1	71	0.000080337	2.004564249 Hartree
49	RY(8)C1	72	0.000010570	2.246839482 Hartree
50	RY(9)C1	73	0.000004729	3.622575943 Hartree
51	RY(10)C1	74	0.000002761	1.881347401 Hartree
52	RY(1)C2	75	0.003726469	1.129322539 Hartree
53	RY(2)C2	76	0.001200324	1.094542737 Hartree
54	RY(3)C2	77	0.000638745	0.839297188 Hartree
55	RY(4)C2	78	0.000304098	1.852816161 Hartree
56	RY(5)C2	79	0.000189777	1.889954296 Hartree
57	RY(6)C2	80	0.000082723	2.057781197 Hartree
58	RY(7)C2	81	0.000038371	2.070208879 Hartree
59	RY(8)C2	82	0.000004367	3.124860938 Hartree
60	RY(9)C2	83	0.000001413	2.511404118 Hartree
61	RY(10)C2	84	0.000002050	1.893447594 Hartree
62	RY(1)C3	85	0.003947339	1.109753170 Hartree
63	RY(2)C3	86	0.001275502	0.982684641 Hartree
64	RY(3)C3	87	0.000708712	0.842654328 Hartree
65	RY(4)C3	88	0.000330736	1.836585284 Hartree
66	RY(5)C3	89	0.000181929	1.927371790 Hartree
67	RY(6)C3	90	0.000101685	2.017195173 Hartree
68	RY(7)C3	91	0.000080337	2.004564249 Hartree
69	RY(8)C3	92	0.000010570	2.246839484 Hartree
70	RY(9)C3	93	0.000004729	3.622575940 Hartree
71	RY(10)C3	94	0.000002761	1.881347402 Hartree
72	RY(1)C4	95	0.004080653	1.189739374 Hartree
73	RY(2)C4	96	0.001396848	1.591789089 Hartree
74	RY(3)C4	97	0.001196250	1.198527040 Hartree
75	RY(4)C4	98	0.000401063	1.293935691 Hartree
76	RY(5)C4	99	0.000257875	2.095537200 Hartree
77	RY(6)C4	100	0.000220428	2.191077523 Hartree
78	RY(7)C4	101	0.000124493	1.107440110 Hartree
79	RY(8)C4	102	0.000011530	1.910158055 Hartree
80	RY(9)C4	103	0.000004277	2.239405155 Hartree
81	RY(10)C4	104	0.000000387	3.623334505 Hartree
82	RY(1)N5	105	0.004829201	0.999812348 Hartree
83	RY(2)N5	106	0.001501750	1.254189205 Hartree
84	RY(3)N5	107	0.000643935	1.319106423 Hartree
85	RY(4)N5	108	0.000342006	1.823095815 Hartree
86	RY(5)N5	109	0.000171700	2.021560705 Hartree
87	RY(6)N5	110	0.000033965	1.942276624 Hartree
88	RY(7)N5	111	0.000024208	1.826833472 Hartree
89	RY(8)N5	112	0.000004806	3.498174165 Hartree
90	RY(9)N5	113	0.000000127	2.300024149 Hartree
91	RY(10)N5	114	0.000000395	2.080065735 Hartree
92	RY(1)C6	115	0.004080653	1.189739374 Hartree
93	RY(2)C6	116	0.001396848	1.591789089 Hartree
94	RY(3)C6	117	0.001196250	1.198527041 Hartree
95	RY(4)C6	118	0.000401063	1.293935691 Hartree
96	RY(5)C6	119	0.000257875	2.095537200 Hartree
97	RY(6)C6	120	0.000220428	2.191077523 Hartree
98	RY(7)C6	121	0.000124493	1.107440110 Hartree
99	RY(8)C6	122	0.000011530	1.910158056 Hartree
100	RY(9)C6	123	0.000004277	2.239405153 Hartree
101	RY(10)C6	124	0.000000387	3.623334506 Hartree
102	RY(1)H7	125	0.001117930	0.641730732 Hartree
103	RY(1)H8	126	0.003456163	0.683464339 Hartree
104	RY(1)H9	127	0.002001077	0.667043061 Hartree
105	RY(1)H10	128	0.003456163	0.683464339 Hartree
106	RY(1)H11	129	0.001117930	0.641730732 Hartree
107	RY(1)H12	130	0.002350471	0.682152687 Hartree
108	RY(1)H13	131	0.001199936	0.664407917 Hartree
109	RY(1)H14	132	0.002148294	0.686000526 Hartree
110	RY(1)H15	133	0.001140087	0.661874624 Hartree
111	RY(1)H16	134	0.002350471	0.682152687 Hartree
112	RY(1)H17	135	0.001199936	0.664407917 Hartree

Where a calculator on the ENIAC is equipped with 18,000 vacuum tubes and weighs 30 tons, computers inthe future may have only 1,000 vacuum tubes and weigh only 1 1/2 tons. ---Popular Mechanics, March 1949