WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C5H10O
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-271.74774401 Hartree
Dipole Moment	1.7345 Debye
Server	batch (526710)
CPU time	104.8 sec

Rotational Constants

Molecular Orbitals

Display Range		- / 110
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.16869 Hartree
2	-	2	-10.23062 Hartree
3	-	2	-10.18020 Hartree
4	-	2	-10.17574 Hartree
5	-	2	-10.17010 Hartree
6	-	2	-10.16505 Hartree
7	-	2	-1.04451 Hartree
8	-	2	-0.79396 Hartree
9	-	2	-0.74219 Hartree
10	-	2	-0.66793 Hartree
11	-	2	-0.58720 Hartree
12	-	2	-0.55409 Hartree
13	-	2	-0.53441 Hartree
14	-	2	-0.46223 Hartree
15	-	2	-0.43124 Hartree
16	-	2	-0.41719 Hartree
17	-	2	-0.39563 Hartree
18	-	2	-0.37208 Hartree
19	-	2	-0.36647 Hartree
20	-	2	-0.34517 Hartree
21	-	2	-0.33552 Hartree
22	-	2	-0.33271 Hartree
23	-	2	-0.32304 Hartree
24	-	2	-0.21008 Hartree
25	-	0	0.04793 Hartree
26	-	0	0.06376 Hartree
27	-	0	0.10221 Hartree
28	-	0	0.12642 Hartree
29	-	0	0.14084 Hartree
30	-	0	0.15430 Hartree
31	-	0	0.16850 Hartree
32	-	0	0.18166 Hartree
33	-	0	0.18559 Hartree
34	-	0	0.19660 Hartree
35	-	0	0.19930 Hartree
36	-	0	0.24328 Hartree
37	-	0	0.25552 Hartree
38	-	0	0.26158 Hartree
39	-	0	0.32302 Hartree
40	-	0	0.40916 Hartree
41	-	0	0.51996 Hartree
42	-	0	0.52910 Hartree
43	-	0	0.53426 Hartree
44	-	0	0.54738 Hartree
45	-	0	0.56008 Hartree
46	-	0	0.60172 Hartree
47	-	0	0.61488 Hartree
48	-	0	0.65351 Hartree
49	-	0	0.66430 Hartree
50	-	0	0.68841 Hartree
51	-	0	0.69454 Hartree
52	-	0	0.70872 Hartree
53	-	0	0.78020 Hartree
54	-	0	0.81181 Hartree
55	-	0	0.84018 Hartree
56	-	0	0.84821 Hartree
57	-	0	0.87668 Hartree
58	-	0	0.87796 Hartree
59	-	0	0.90548 Hartree
60	-	0	0.91548 Hartree
61	-	0	0.92283 Hartree
62	-	0	0.94041 Hartree
63	-	0	0.94603 Hartree
64	-	0	0.95213 Hartree
65	-	0	0.96385 Hartree
66	-	0	0.98376 Hartree
67	-	0	1.06350 Hartree
68	-	0	1.10891 Hartree
69	-	0	1.19493 Hartree
70	-	0	1.21828 Hartree
71	-	0	1.30137 Hartree
72	-	0	1.39370 Hartree
73	-	0	1.42384 Hartree
74	-	0	1.43633 Hartree
75	-	0	1.48173 Hartree
76	-	0	1.54081 Hartree
77	-	0	1.59600 Hartree
78	-	0	1.65558 Hartree
79	-	0	1.68634 Hartree
80	-	0	1.77508 Hartree
81	-	0	1.84161 Hartree
82	-	0	1.86606 Hartree
83	-	0	1.88440 Hartree
84	-	0	1.91709 Hartree
85	-	0	1.94581 Hartree
86	-	0	1.97253 Hartree
87	-	0	1.98061 Hartree
88	-	0	2.03842 Hartree
89	-	0	2.12938 Hartree
90	-	0	2.16075 Hartree
91	-	0	2.24689 Hartree
92	-	0	2.28792 Hartree
93	-	0	2.30450 Hartree
94	-	0	2.32136 Hartree
95	-	0	2.38620 Hartree
96	-	0	2.42127 Hartree
97	-	0	2.49646 Hartree
98	-	0	2.52059 Hartree
99	-	0	2.53467 Hartree
100	-	0	2.60311 Hartree
101	-	0	2.70126 Hartree
102	-	0	2.84603 Hartree
103	-	0	2.87940 Hartree
104	-	0	3.02454 Hartree
105	-	0	3.77161 Hartree
106	-	0	4.12177 Hartree
107	-	0	4.18127 Hartree
108	-	0	4.30643 Hartree
109	-	0	4.41298 Hartree
110	-	0	4.51758 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.68079
2	C	-0.45156
3	C	-0.47602
4	C	-0.31860
5	C	0.12161
6	H	0.18619
7	O	-0.70347
8	H	0.48621
9	H	0.23078
10	H	0.22739
11	H	0.23449
12	H	0.22843
13	H	0.23136
14	H	0.23379
15	H	0.22547
16	H	0.22473

Natural Atomic Orbitals

Display Range		- / 110
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994554	-10.170063134 Hartree
2	C1 Val(2s)	1.108269764	-0.177597009 Hartree
3	C1 Ryd(3s)	0.000284152	1.275517384 Hartree
4	C1 Ryd(4s)	0.000027287	4.252981077 Hartree
5	C1 Val(2p)	1.111956625	-0.048881698 Hartree
6	C1 Ryd(3p)	0.001101356	0.602552977 Hartree
7	C1 Val(2p)	1.214431795	-0.067172580 Hartree
8	C1 Ryd(3p)	0.001308369	0.658457264 Hartree
9	C1 Val(2p)	1.238003747	-0.071674918 Hartree
10	C1 Ryd(3p)	0.001266410	0.668358365 Hartree
11	C1 Ryd(3d)	0.000774034	2.077592287 Hartree
12	C1 Ryd(3d)	0.000689887	1.972879577 Hartree
13	C1 Ryd(3d)	0.000826593	2.005941311 Hartree
14	C1 Ryd(3d)	0.000832469	2.073783332 Hartree
15	C1 Ryd(3d)	0.001025001	2.109594834 Hartree
16	C2 Cor(1s)	1.999994437	-10.175702807 Hartree
17	C2 Val(2s)	1.046843525	-0.154639150 Hartree
18	C2 Ryd(3s)	0.000797346	1.372271233 Hartree
19	C2 Ryd(4s)	0.000044202	4.328575576 Hartree
20	C2 Val(2p)	1.031151052	-0.033057386 Hartree
21	C2 Ryd(3p)	0.001368976	0.698189873 Hartree
22	C2 Val(2p)	1.160628354	-0.054943188 Hartree
23	C2 Ryd(3p)	0.001316913	0.673219537 Hartree
24	C2 Val(2p)	1.203037885	-0.062310971 Hartree
25	C2 Ryd(3p)	0.002311135	0.762977470 Hartree
26	C2 Ryd(3d)	0.000590358	2.138241497 Hartree
27	C2 Ryd(3d)	0.000575911	2.018071295 Hartree
28	C2 Ryd(3d)	0.000745690	2.035579926 Hartree
29	C2 Ryd(3d)	0.000979254	2.125274226 Hartree
30	C2 Ryd(3d)	0.001179536	2.152040490 Hartree
31	C3 Cor(1s)	1.999994260	-10.180155337 Hartree
32	C3 Val(2s)	1.040016316	-0.147534890 Hartree
33	C3 Ryd(3s)	0.000797051	1.375334270 Hartree
34	C3 Ryd(4s)	0.000035183	4.344445118 Hartree
35	C3 Val(2p)	1.051515189	-0.034649341 Hartree
36	C3 Ryd(3p)	0.002309845	0.714537804 Hartree
37	C3 Val(2p)	1.165107872	-0.059671898 Hartree
38	C3 Ryd(3p)	0.002357516	0.723814204 Hartree
39	C3 Val(2p)	1.207156645	-0.068919303 Hartree
40	C3 Ryd(3p)	0.002550853	0.793711170 Hartree
41	C3 Ryd(3d)	0.000608106	2.170807007 Hartree
42	C3 Ryd(3d)	0.000690169	2.034937188 Hartree
43	C3 Ryd(3d)	0.000762971	2.053698158 Hartree
44	C3 Ryd(3d)	0.000961211	2.152053230 Hartree
45	C3 Ryd(3d)	0.001154967	2.150165722 Hartree
46	C4 Cor(1s)	1.999996154	-10.165022470 Hartree
47	C4 Val(2s)	0.977096510	-0.091760903 Hartree
48	C4 Ryd(3s)	0.001541077	1.068001275 Hartree
49	C4 Ryd(4s)	0.000058331	4.253100636 Hartree
50	C4 Val(2p)	1.050677231	0.011426869 Hartree
51	C4 Ryd(3p)	0.004892936	0.779867590 Hartree
52	C4 Val(2p)	1.163095317	-0.036655111 Hartree
53	C4 Ryd(3p)	0.003196084	0.956487296 Hartree
54	C4 Val(2p)	1.111343800	-0.065940795 Hartree
55	C4 Ryd(3p)	0.003114503	0.719663266 Hartree
56	C4 Ryd(3d)	0.000785025	2.239680564 Hartree
57	C4 Ryd(3d)	0.000674075	2.143010906 Hartree
58	C4 Ryd(3d)	0.000690114	2.086204812 Hartree
59	C4 Ryd(3d)	0.000747945	2.265584082 Hartree
60	C4 Ryd(3d)	0.000688085	2.024936959 Hartree
61	C5 Cor(1s)	1.999996222	-10.230587950 Hartree
62	C5 Val(2s)	0.934711153	-0.111020902 Hartree
63	C5 Ryd(3s)	0.002831879	1.054850427 Hartree
64	C5 Ryd(4s)	0.000114992	3.926448707 Hartree
65	C5 Val(2p)	0.807842214	0.013976871 Hartree
66	C5 Ryd(3p)	0.003231058	0.650860230 Hartree
67	C5 Val(2p)	1.061105016	-0.043832765 Hartree
68	C5 Ryd(3p)	0.003992990	0.841254969 Hartree
69	C5 Val(2p)	1.056401073	-0.084060159 Hartree
70	C5 Ryd(3p)	0.001694131	0.642429512 Hartree
71	C5 Ryd(3d)	0.001698873	2.249349316 Hartree
72	C5 Ryd(3d)	0.001629604	2.155981933 Hartree
73	C5 Ryd(3d)	0.000916262	2.081870206 Hartree
74	C5 Ryd(3d)	0.001495457	2.274453185 Hartree
75	C5 Ryd(3d)	0.000728715	2.012710013 Hartree
76	H6 Val(1s)	0.812321574	0.071379071 Hartree
77	H6 Ryd(2s)	0.001492758	0.609055274 Hartree
78	O7 Cor(1s)	1.999997654	-19.168642418 Hartree
79	O7 Val(2s)	1.675134512	-0.733713356 Hartree
80	O7 Ryd(3s)	0.000766324	1.682813741 Hartree
81	O7 Ryd(4s)	0.000035670	3.584477766 Hartree
82	O7 Val(2p)	1.447446083	-0.278036394 Hartree
83	O7 Ryd(3p)	0.001694863	1.141258906 Hartree
84	O7 Val(2p)	1.755196627	-0.308076670 Hartree
85	O7 Ryd(3p)	0.001473395	1.095147248 Hartree
86	O7 Val(2p)	1.810875794	-0.300886416 Hartree
87	O7 Ryd(3p)	0.001556295	1.029017587 Hartree
88	O7 Ryd(3d)	0.002284517	2.289555106 Hartree
89	O7 Ryd(3d)	0.000995982	2.034874804 Hartree
90	O7 Ryd(3d)	0.002712633	2.007797539 Hartree
91	O7 Ryd(3d)	0.001695925	2.103316608 Hartree
92	O7 Ryd(3d)	0.001606964	1.946689975 Hartree
93	H8 Val(1s)	0.512483429	0.140132505 Hartree
94	H8 Ryd(2s)	0.001304006	0.629351722 Hartree
95	H9 Val(1s)	0.767795561	0.116381430 Hartree
96	H9 Ryd(2s)	0.001424778	0.632476671 Hartree
97	H10 Val(1s)	0.770894342	0.100875605 Hartree
98	H10 Ryd(2s)	0.001717267	0.690350523 Hartree
99	H11 Val(1s)	0.763590328	0.104485994 Hartree
100	H11 Ryd(2s)	0.001917556	0.682621084 Hartree
101	H12 Val(1s)	0.769984836	0.109187748 Hartree
102	H12 Ryd(2s)	0.001586462	0.678018175 Hartree
103	H13 Val(1s)	0.766783361	0.113674317 Hartree
104	H13 Ryd(2s)	0.001860250	0.673123689 Hartree
105	H14 Val(1s)	0.765433329	0.109400380 Hartree
106	H14 Ryd(2s)	0.000773385	0.660350476 Hartree
107	H15 Val(1s)	0.773435806	0.103928542 Hartree
108	H15 Ryd(2s)	0.001094246	0.674755451 Hartree
109	H16 Val(1s)	0.774204799	0.103203448 Hartree
110	H16 Ryd(2s)	0.001067088	0.674173939 Hartree

Natural Hybrid Orbitals

Display Range		- / 110
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994554	-10.170063134 Hartree
2	CR(1)C2 s(100.00%)	1.999994437	-10.175702807 Hartree
3	CR(1)C3 s(100.00%)	1.999994260	-10.180155337 Hartree
4	CR(1)C4 s(100.00%)	1.999996154	-10.165022470 Hartree
5	CR(1)C5 s(100.00%)	1.999996222	-10.230587950 Hartree
6	CR(1)O7 s(100.00%)	1.999997654	-19.168642418 Hartree
7	LP(1)O7 s(46.31%)p1.16(53.61%)d0.00(0.08%)	1.982854879	-0.512093838 Hartree
8	LP(2)O7 s(0.00%)p1.00(99.87%)d0.00(0.13%)	1.879748797	-0.303818596 Hartree
9	BD(1)C1(C2) 1s(28.87%)p2.46(71.08%)d0.00(0.05%)	0.996783781	-0.049079482 Hartree
10	BD(1)C2(C1) 2s(27.34%)p2.66(72.61%)d0.00(0.05%)	1.000369536	-0.048903936 Hartree
11	BD(1)C1(H14) 1s(23.92%)p3.18(75.99%)d0.00(0.09%)	1.229551073	-0.099036259 Hartree
12	BD(1)H14(C1) 14s(100.00%)	0.765433243	0.109596062 Hartree
13	BD(1)C1(H15) 1s(23.61%)p3.23(76.30%)d0.00(0.09%)	1.225812016	-0.100184631 Hartree
14	BD(1)H15(C1) 15s(100.00%)	0.773434389	0.104718009 Hartree
15	BD(1)C1(H16) 1s(23.59%)p3.23(76.32%)d0.00(0.09%)	1.225103604	-0.100125488 Hartree
16	BD(1)H16(C1) 16s(100.00%)	0.774203502	0.103958480 Hartree
17	BD(1)C2(C3) 2s(27.16%)p2.68(72.79%)d0.00(0.05%)	0.990750208	-0.047992031 Hartree
18	BD(1)C3(C2) 3s(27.35%)p2.65(72.60%)d0.00(0.04%)	1.008702012	-0.052359524 Hartree
19	BD(1)C2(H12) 2s(22.68%)p3.41(77.23%)d0.00(0.09%)	1.225543161	-0.095584212 Hartree
20	BD(1)H12(C2) 12s(100.00%)	0.769979867	0.110673070 Hartree
21	BD(1)C2(H13) 2s(22.86%)p3.37(77.05%)d0.00(0.09%)	1.229146445	-0.095120945 Hartree
22	BD(1)H13(C2) 13s(100.00%)	0.766777104	0.115346270 Hartree
23	BD(1)C3(C4) 3s(27.84%)p2.59(72.11%)d0.00(0.06%)	1.003584222	-0.038698750 Hartree
24	BD(1)C4(C3) 4s(33.82%)p1.96(66.13%)d0.00(0.05%)	0.984301906	-0.021768492 Hartree
25	BD(1)C3(H10) 3s(22.55%)p3.43(77.36%)d0.00(0.09%)	1.224951914	-0.101141690 Hartree
26	BD(1)H10(C3) 10s(100.00%)	0.770888214	0.102496322 Hartree
27	BD(1)C3(H11) 3s(22.28%)p3.48(77.63%)d0.00(0.09%)	1.230686779	-0.101277433 Hartree
28	BD(1)H11(C3) 11s(100.00%)	0.763578196	0.106802735 Hartree
29	BD(1)C4(C5) 4s(37.70%)p1.65(62.22%)d0.00(0.07%)	1.006986667	0.033727746 Hartree
30	BD(1)C5(C4) 5s(43.01%)p1.32(56.93%)d0.00(0.06%)	0.993754293	0.037227455 Hartree
31	BD(2)C4(C5) 4s(0.02%)p99.99(99.90%)d3.83(0.08%)	1.092887143	-0.087117455 Hartree
32	BD(2)C5(C4) 5s(0.01%)p99.99(99.91%)d5.93(0.08%)	1.020056451	-0.109073276 Hartree
33	BD(1)C4(H9) 4s(28.43%)p2.51(71.49%)d0.00(0.08%)	1.224105920	-0.090620659 Hartree
34	BD(1)H9(C4) 9s(100.00%)	0.767789724	0.117922682 Hartree
35	BD(1)C5(H6) 5s(31.78%)p2.14(68.12%)d0.00(0.10%)	1.199128387	-0.121789323 Hartree
36	BD(1)H6(C5) 6s(100.00%)	0.812304782	0.073809533 Hartree
37	BD(1)C5(O7) 5s(25.26%)p2.95(74.56%)d0.01(0.19%)	0.655582504	-0.003133783 Hartree
38	BD(1)O7(C5) 7s(33.18%)p2.01(66.66%)d0.00(0.15%)	1.355348599	-0.407252061 Hartree
39	BD(1)O7(H8) 7s(20.47%)p3.87(79.32%)d0.01(0.20%)	1.482355129	-0.397954962 Hartree
40	BD(1)H8(O7) 8s(100.00%)	0.512479485	0.142021078 Hartree
41	RY(1)C1 s(1.97%)p43.84(86.36%)d5.92(11.67%)	0.002012652	0.928823679 Hartree
42	RY(2)C1 s(0.00%)p1.00(79.51%)d0.26(20.49%)	0.001280321	0.992491273 Hartree
43	RY(3)C1 s(76.07%)p0.10(7.54%)d0.22(16.39%)	0.000144335	1.725572534 Hartree
44	RY(4)C1 s(8.84%)p10.14(89.62%)d0.17(1.54%)	0.000095950	0.660980602 Hartree
45	RY(5)C1 s(0.20%)p24.90(4.95%)d99.99(94.85%)	0.000008151	1.803154879 Hartree
46	RY(6)C1 s(15.16%)p0.61(9.29%)d4.98(75.55%)	0.000003344	1.845047122 Hartree
47	RY(7)C1 s(20.20%)p0.21(4.15%)d3.74(75.64%)	0.000001550	2.319002393 Hartree
48	RY(8)C1 s(7.46%)p0.93(6.97%)d11.48(85.57%)	0.000000076	2.120805568 Hartree
49	RY(9)C1 s(65.07%)p0.04(2.41%)d0.50(32.52%)	0.000000128	3.198687942 Hartree
50	RY(10)C1 s(5.03%)p1.89(9.50%)d16.98(85.47%)	0.000000510	2.086192071 Hartree
51	RY(1)C2 s(0.11%)p99.99(87.42%)d99.99(12.47%)	0.002801863	1.074394895 Hartree
52	RY(2)C2 s(9.74%)p7.94(77.30%)d1.33(12.96%)	0.001578163	0.983288293 Hartree
53	RY(3)C2 s(4.50%)p16.36(73.67%)d4.85(21.83%)	0.000758467	1.037804082 Hartree
54	RY(4)C2 s(64.84%)p0.32(21.06%)d0.22(14.10%)	0.000233812	1.344283426 Hartree
55	RY(5)C2 s(0.01%)p1.76(0.02%)d99.99(99.96%)	0.000197211	1.879971078 Hartree
56	RY(6)C2 s(28.66%)p0.30(8.60%)d2.19(62.74%)	0.000144761	2.405566598 Hartree
57	RY(7)C2 s(6.88%)p2.68(18.47%)d10.85(74.65%)	0.000042777	2.007642001 Hartree
58	RY(8)C2 s(32.97%)p0.03(1.13%)d2.00(65.90%)	0.000001618	2.509281325 Hartree
59	RY(9)C2 s(4.29%)p2.83(12.13%)d19.48(83.58%)	0.000002064	2.048399234 Hartree
60	RY(10)C2 s(47.96%)p0.01(0.52%)d1.07(51.52%)	0.000000051	2.996460619 Hartree
61	RY(1)C3 s(0.06%)p99.99(95.05%)d88.28(4.90%)	0.004590952	1.011873001 Hartree
62	RY(2)C3 s(9.61%)p7.92(76.12%)d1.48(14.27%)	0.002214884	0.995015941 Hartree
63	RY(3)C3 s(1.34%)p22.03(29.59%)d51.42(69.06%)	0.000518533	1.642776091 Hartree
64	RY(4)C3 s(15.26%)p2.63(40.16%)d2.92(44.58%)	0.000465037	1.421225557 Hartree
65	RY(5)C3 s(63.78%)p0.08(5.04%)d0.49(31.19%)	0.000151227	1.587885852 Hartree
66	RY(6)C3 s(18.02%)p0.84(15.16%)d3.71(66.81%)	0.000090343	2.254521514 Hartree
67	RY(7)C3 s(10.99%)p2.67(29.32%)d5.43(59.69%)	0.000058280	1.620212961 Hartree
68	RY(8)C3 s(45.69%)p0.08(3.67%)d1.11(50.64%)	0.000007018	3.012086314 Hartree
69	RY(9)C3 s(13.04%)p0.24(3.17%)d6.42(83.79%)	0.000002032	2.375249225 Hartree
70	RY(10)C3 s(22.18%)p0.14(3.02%)d3.37(74.80%)	0.000000659	2.575359383 Hartree
71	RY(1)C4 s(2.69%)p34.80(93.52%)d1.41(3.79%)	0.004393761	1.011991229 Hartree
72	RY(2)C4 s(2.79%)p32.61(90.83%)d2.29(6.38%)	0.002984415	0.820859261 Hartree
73	RY(3)C4 s(2.38%)p37.79(89.95%)d3.22(7.67%)	0.002173480	0.938475618 Hartree
74	RY(4)C4 s(88.01%)p0.07(6.44%)d0.06(5.55%)	0.000479458	1.151503133 Hartree
75	RY(5)C4 s(0.79%)p9.73(7.66%)d99.99(91.55%)	0.000133546	1.886835437 Hartree
76	RY(6)C4 s(25.56%)p0.21(5.39%)d2.70(69.05%)	0.000120696	2.650866605 Hartree
77	RY(7)C4 s(34.85%)p0.05(1.77%)d1.82(63.38%)	0.000024898	2.948194046 Hartree
78	RY(8)C4 s(11.96%)p0.06(0.77%)d7.29(87.26%)	0.000005719	2.469537655 Hartree
79	RY(9)C4 s(23.67%)p0.10(2.38%)d3.13(73.96%)	0.000002992	2.503672728 Hartree
80	RY(10)C4 s(7.35%)p0.21(1.53%)d12.40(91.13%)	0.000000433	2.137450592 Hartree
81	RY(1)C5 s(1.22%)p77.90(95.05%)d3.06(3.73%)	0.004518824	1.023830385 Hartree
82	RY(2)C5 s(1.22%)p1.26(1.54%)d79.42(97.24%)	0.001990895	1.962385031 Hartree
83	RY(3)C5 s(52.77%)p0.04(1.95%)d0.86(45.28%)	0.001873530	1.682945015 Hartree
84	RY(4)C5 s(3.54%)p22.20(78.60%)d5.05(17.86%)	0.000756556	0.888827992 Hartree
85	RY(5)C5 s(9.81%)p1.85(18.12%)d7.35(72.07%)	0.000562158	2.155484213 Hartree
86	RY(6)C5 s(0.79%)p99.99(95.64%)d4.54(3.57%)	0.000140555	0.652239626 Hartree
87	RY(7)C5 s(84.14%)p0.03(2.65%)d0.16(13.21%)	0.000024273	2.801063794 Hartree
88	RY(8)C5 s(44.74%)p0.14(6.21%)d1.10(49.05%)	0.000004370	2.640123895 Hartree
89	RY(9)C5 s(0.45%)p0.84(0.38%)d99.99(99.16%)	0.000000078	1.849468414 Hartree
90	RY(10)C5 s(1.24%)p0.29(0.36%)d79.03(98.39%)	0.000000544	2.205672104 Hartree
91	RY(1)H6 s(100.00%)	0.001509550	0.606624812 Hartree
92	RY(1)O7 s(0.06%)p99.99(87.92%)d99.99(12.01%)	0.001519354	1.023531325 Hartree
93	RY(2)O7 s(2.08%)p43.97(91.34%)d3.17(6.58%)	0.001485289	1.178287798 Hartree
94	RY(3)O7 s(76.78%)p0.21(16.14%)d0.09(7.08%)	0.000132137	1.611392918 Hartree
95	RY(4)O7 s(8.24%)p8.44(69.54%)d2.70(22.22%)	0.000024300	1.539666781 Hartree
96	RY(5)O7 s(8.91%)p0.50(4.50%)d9.71(86.58%)	0.000004182	2.076914144 Hartree
97	RY(6)O7 s(9.86%)p0.49(4.88%)d8.65(85.27%)	0.000001684	2.196352883 Hartree
98	RY(7)O7 s(16.64%)p0.56(9.25%)d4.45(74.10%)	0.000000423	2.127657786 Hartree
99	RY(8)O7 s(51.03%)p0.04(2.23%)d0.92(46.74%)	0.000000125	3.132863542 Hartree
100	RY(9)O7 s(23.89%)p0.44(10.63%)d2.74(65.48%)	0.000000603	2.247400647 Hartree
101	RY(10)O7 s(2.54%)p1.62(4.10%)d36.80(93.36%)	0.000000082	1.781288074 Hartree
102	RY(1)H8 s(100.00%)	0.001307950	0.627463149 Hartree
103	RY(1)H9 s(100.00%)	0.001430615	0.630935419 Hartree
104	RY(1)H10 s(100.00%)	0.001723395	0.688729806 Hartree
105	RY(1)H11 s(100.00%)	0.001929688	0.680304343 Hartree
106	RY(1)H12 s(100.00%)	0.001591431	0.676532852 Hartree
107	RY(1)H13 s(100.00%)	0.001866507	0.671451735 Hartree
108	RY(1)H14 s(100.00%)	0.000773471	0.660154794 Hartree
109	RY(1)H15 s(100.00%)	0.001095662	0.673965985 Hartree
110	RY(1)H16 s(100.00%)	0.001068384	0.673418906 Hartree

Natural Bond Orbitals

Display Range		- / 110
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	111	1.999994554	-10.170063134 Hartree
2	CR(1)C2	112	1.999994437	-10.175702807 Hartree
3	CR(1)C3	113	1.999994260	-10.180155337 Hartree
4	CR(1)C4	114	1.999996154	-10.165022470 Hartree
5	CR(1)C5	115	1.999996222	-10.230587950 Hartree
6	CR(1)O7	116	1.999997654	-19.168642418 Hartree
7	LP(1)O7	117	1.982854879	-0.512093838 Hartree
8	LP(2)O7	118	1.879748797	-0.303818596 Hartree
9	BD(1)C1-C2	119, 120	1.990127100	-0.501168879 Hartree
10	BD(1)C1-H14	121, 122	1.990146769	-0.454671955 Hartree
11	BD(1)C1-H15	123, 124	1.991155614	-0.454286801 Hartree
12	BD(1)C1-H16	125, 126	1.991236169	-0.454430975 Hartree
13	BD(1)C2-C3	127, 128	1.979378400	-0.494142328 Hartree
14	BD(1)C2-H12	129, 130	1.981685923	-0.446921028 Hartree
15	BD(1)C2-H13	131, 132	1.981916978	-0.445717549 Hartree
16	BD(1)C3-C4	133, 134	1.977074748	-0.515511823 Hartree
17	BD(1)C3-H10	135, 136	1.981688622	-0.451438605 Hartree
18	BD(1)C3-H11	137, 138	1.974965979	-0.447064979 Hartree
19	BD(1)C4-C5	139, 140	1.987077082	-0.613922105 Hartree
20	BD(2)C4-C5	141, 142	1.976194638	-0.258948802 Hartree
21	BD(1)C4-H9	143, 144	1.975650922	-0.460454274 Hartree
22	BD(1)C5-H6	145, 146	1.986973518	-0.504679491 Hartree
23	BD(1)C5-O7	147, 148	1.994628065	-0.773314565 Hartree
24	BD(1)O7-H8	149, 150	1.990621860	-0.682530666 Hartree
25	BD*(1)C1-C2		0.007026216	0.403185461 Hartree
26	BD*(1)C1-H14		0.004837547	0.465231758 Hartree
27	BD*(1)C1-H15		0.008090792	0.458820179 Hartree
28	BD*(1)C1-H16		0.008070938	0.458263967 Hartree
29	BD*(1)C2-C3		0.020073821	0.393790774 Hartree
30	BD*(1)C2-H12		0.013837106	0.462009886 Hartree
31	BD*(1)C2-H13		0.014006572	0.465942874 Hartree
32	BD*(1)C3-C4		0.010811380	0.455044581 Hartree
33	BD*(1)C3-H10		0.014151505	0.452793236 Hartree
34	BD*(1)C3-H11		0.019298996	0.452590281 Hartree
35	BD*(1)C4-C5		0.013663877	0.684877307 Hartree
36	BD*(2)C4-C5		0.136748957	0.062758070 Hartree
37	BD*(1)C4-H9		0.016244722	0.487756297 Hartree
38	BD*(1)C5-H6		0.024459651	0.456699700 Hartree
39	BD*(1)C5-O7		0.016303038	0.362928721 Hartree
40	BD*(1)O7-H8		0.004212754	0.426596781 Hartree
41	RY(1)C1	151	0.002012652	0.928823679 Hartree
42	RY(2)C1	152	0.001280321	0.992491273 Hartree
43	RY(3)C1	153	0.000144335	1.725572534 Hartree
44	RY(4)C1	154	0.000095950	0.660980602 Hartree
45	RY(5)C1	155	0.000008151	1.803154879 Hartree
46	RY(6)C1	156	0.000003344	1.845047122 Hartree
47	RY(7)C1	157	0.000001550	2.319002393 Hartree
48	RY(8)C1	158	0.000000076	2.120805568 Hartree
49	RY(9)C1	159	0.000000128	3.198687942 Hartree
50	RY(10)C1	160	0.000000510	2.086192071 Hartree
51	RY(1)C2	161	0.002801863	1.074394895 Hartree
52	RY(2)C2	162	0.001578163	0.983288293 Hartree
53	RY(3)C2	163	0.000758467	1.037804082 Hartree
54	RY(4)C2	164	0.000233812	1.344283426 Hartree
55	RY(5)C2	165	0.000197211	1.879971078 Hartree
56	RY(6)C2	166	0.000144761	2.405566598 Hartree
57	RY(7)C2	167	0.000042777	2.007642001 Hartree
58	RY(8)C2	168	0.000001618	2.509281325 Hartree
59	RY(9)C2	169	0.000002064	2.048399234 Hartree
60	RY(10)C2	170	0.000000051	2.996460619 Hartree
61	RY(1)C3	171	0.004590952	1.011873001 Hartree
62	RY(2)C3	172	0.002214884	0.995015941 Hartree
63	RY(3)C3	173	0.000518533	1.642776091 Hartree
64	RY(4)C3	174	0.000465037	1.421225557 Hartree
65	RY(5)C3	175	0.000151227	1.587885852 Hartree
66	RY(6)C3	176	0.000090343	2.254521514 Hartree
67	RY(7)C3	177	0.000058280	1.620212961 Hartree
68	RY(8)C3	178	0.000007018	3.012086314 Hartree
69	RY(9)C3	179	0.000002032	2.375249225 Hartree
70	RY(10)C3	180	0.000000659	2.575359383 Hartree
71	RY(1)C4	181	0.004393761	1.011991229 Hartree
72	RY(2)C4	182	0.002984415	0.820859261 Hartree
73	RY(3)C4	183	0.002173480	0.938475618 Hartree
74	RY(4)C4	184	0.000479458	1.151503133 Hartree
75	RY(5)C4	185	0.000133546	1.886835437 Hartree
76	RY(6)C4	186	0.000120696	2.650866605 Hartree
77	RY(7)C4	187	0.000024898	2.948194046 Hartree
78	RY(8)C4	188	0.000005719	2.469537655 Hartree
79	RY(9)C4	189	0.000002992	2.503672728 Hartree
80	RY(10)C4	190	0.000000433	2.137450592 Hartree
81	RY(1)C5	191	0.004518824	1.023830385 Hartree
82	RY(2)C5	192	0.001990895	1.962385031 Hartree
83	RY(3)C5	193	0.001873530	1.682945015 Hartree
84	RY(4)C5	194	0.000756556	0.888827992 Hartree
85	RY(5)C5	195	0.000562158	2.155484213 Hartree
86	RY(6)C5	196	0.000140555	0.652239626 Hartree
87	RY(7)C5	197	0.000024273	2.801063794 Hartree
88	RY(8)C5	198	0.000004370	2.640123895 Hartree
89	RY(9)C5	199	0.000000078	1.849468414 Hartree
90	RY(10)C5	200	0.000000544	2.205672104 Hartree
91	RY(1)H6	201	0.001509550	0.606624812 Hartree
92	RY(1)O7	202	0.001519354	1.023531325 Hartree
93	RY(2)O7	203	0.001485289	1.178287798 Hartree
94	RY(3)O7	204	0.000132137	1.611392918 Hartree
95	RY(4)O7	205	0.000024300	1.539666781 Hartree
96	RY(5)O7	206	0.000004182	2.076914144 Hartree
97	RY(6)O7	207	0.000001684	2.196352883 Hartree
98	RY(7)O7	208	0.000000423	2.127657786 Hartree
99	RY(8)O7	209	0.000000125	3.132863542 Hartree
100	RY(9)O7	210	0.000000603	2.247400647 Hartree
101	RY(10)O7	211	0.000000082	1.781288074 Hartree
102	RY(1)H8	212	0.001307950	0.627463149 Hartree
103	RY(1)H9	213	0.001430615	0.630935419 Hartree
104	RY(1)H10	214	0.001723395	0.688729806 Hartree
105	RY(1)H11	215	0.001929688	0.680304343 Hartree
106	RY(1)H12	216	0.001591431	0.676532852 Hartree
107	RY(1)H13	217	0.001866507	0.671451735 Hartree
108	RY(1)H14	218	0.000773471	0.660154794 Hartree
109	RY(1)H15	219	0.001095662	0.673965985 Hartree
110	RY(1)H16	220	0.001068384	0.673418906 Hartree

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