WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C5H4O2
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-343.34196916 Hartree
Dipole Moment	5.3354 Debye
Server	default (2770158)
CPU time	31 sec

Rotational Constants

Molecular Orbitals

Display Range		- / 113
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.23459 Hartree
2	-	2	-19.12091 Hartree
3	-	2	-10.32086 Hartree
4	-	2	-10.29847 Hartree
5	-	2	-10.24119 Hartree
6	-	2	-10.23087 Hartree
7	-	2	-10.22250 Hartree
8	-	2	-1.09464 Hartree
9	-	2	-0.98745 Hartree
10	-	2	-0.83390 Hartree
11	-	2	-0.76720 Hartree
12	-	2	-0.67213 Hartree
13	-	2	-0.64043 Hartree
14	-	2	-0.54270 Hartree
15	-	2	-0.52252 Hartree
16	-	2	-0.49351 Hartree
17	-	2	-0.45485 Hartree
18	-	2	-0.44818 Hartree
19	-	2	-0.42628 Hartree
20	-	2	-0.39671 Hartree
21	-	2	-0.36645 Hartree
22	-	2	-0.34585 Hartree
23	-	2	-0.33224 Hartree
24	-	2	-0.26000 Hartree
25	-	2	-0.23469 Hartree
26	-	0	-0.08202 Hartree
27	-	0	-0.00668 Hartree
28	-	0	0.07456 Hartree
29	-	0	0.08285 Hartree
30	-	0	0.10116 Hartree
31	-	0	0.12820 Hartree
32	-	0	0.14658 Hartree
33	-	0	0.15759 Hartree
34	-	0	0.22783 Hartree
35	-	0	0.25068 Hartree
36	-	0	0.27690 Hartree
37	-	0	0.30579 Hartree
38	-	0	0.41530 Hartree
39	-	0	0.44370 Hartree
40	-	0	0.47596 Hartree
41	-	0	0.48748 Hartree
42	-	0	0.50622 Hartree
43	-	0	0.55344 Hartree
44	-	0	0.56605 Hartree
45	-	0	0.57140 Hartree
46	-	0	0.58300 Hartree
47	-	0	0.58404 Hartree
48	-	0	0.61278 Hartree
49	-	0	0.62169 Hartree
50	-	0	0.63863 Hartree
51	-	0	0.66838 Hartree
52	-	0	0.78676 Hartree
53	-	0	0.79932 Hartree
54	-	0	0.81768 Hartree
55	-	0	0.83577 Hartree
56	-	0	0.87540 Hartree
57	-	0	0.88485 Hartree
58	-	0	0.91500 Hartree
59	-	0	0.97343 Hartree
60	-	0	0.97682 Hartree
61	-	0	1.01057 Hartree
62	-	0	1.02670 Hartree
63	-	0	1.04700 Hartree
64	-	0	1.08490 Hartree
65	-	0	1.10561 Hartree
66	-	0	1.18000 Hartree
67	-	0	1.21829 Hartree
68	-	0	1.30263 Hartree
69	-	0	1.37297 Hartree
70	-	0	1.37532 Hartree
71	-	0	1.42344 Hartree
72	-	0	1.43430 Hartree
73	-	0	1.45441 Hartree
74	-	0	1.50244 Hartree
75	-	0	1.51816 Hartree
76	-	0	1.57719 Hartree
77	-	0	1.68700 Hartree
78	-	0	1.72483 Hartree
79	-	0	1.78129 Hartree
80	-	0	1.82737 Hartree
81	-	0	1.84537 Hartree
82	-	0	1.86309 Hartree
83	-	0	1.88558 Hartree
84	-	0	1.92481 Hartree
85	-	0	1.92779 Hartree
86	-	0	1.98143 Hartree
87	-	0	2.01794 Hartree
88	-	0	2.05389 Hartree
89	-	0	2.09960 Hartree
90	-	0	2.11179 Hartree
91	-	0	2.18164 Hartree
92	-	0	2.25268 Hartree
93	-	0	2.28062 Hartree
94	-	0	2.30364 Hartree
95	-	0	2.51199 Hartree
96	-	0	2.52698 Hartree
97	-	0	2.57367 Hartree
98	-	0	2.58086 Hartree
99	-	0	2.61094 Hartree
100	-	0	2.62475 Hartree
101	-	0	2.65009 Hartree
102	-	0	2.74407 Hartree
103	-	0	2.77091 Hartree
104	-	0	2.93976 Hartree
105	-	0	3.12586 Hartree
106	-	0	3.24863 Hartree
107	-	0	3.89964 Hartree
108	-	0	4.02506 Hartree
109	-	0	4.11374 Hartree
110	-	0	4.21659 Hartree
111	-	0	4.28716 Hartree
112	-	0	4.40215 Hartree
113	-	0	4.54832 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.31762
2	C	-0.18155
3	C	-0.34629
4	C	0.18628
5	O	-0.49164
6	C	0.72368
7	O	-0.58400
8	H	0.23851
9	H	0.25560
10	H	0.24993
11	H	0.26710

Natural Atomic Orbitals

Display Range		- / 113
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999014246	-10.086451613 Hartree
2	C1 Val(2S)	1.016897274	-0.234922611 Hartree
3	C1 Ryd(3S)	0.001036970	1.008108998 Hartree
4	C1 Ryd(4S)	0.000049344	4.164109705 Hartree
5	C1 Val(2p)	1.178378176	-0.094004673 Hartree
6	C1 Ryd(3p)	0.004267850	1.039421974 Hartree
7	C1 Val(2p)	1.088048697	-0.073051674 Hartree
8	C1 Ryd(3p)	0.003958127	0.797650233 Hartree
9	C1 Val(2p)	1.022344604	-0.134129333 Hartree
10	C1 Ryd(3p)	0.000852361	0.605374020 Hartree
11	C1 Ryd(3d)	0.000847733	2.360313498 Hartree
12	C1 Ryd(3d)	0.000276895	1.810503385 Hartree
13	C1 Ryd(3d)	0.000451162	1.863466461 Hartree
14	C1 Ryd(3d)	0.000728771	2.358983937 Hartree
15	C1 Ryd(3d)	0.000462987	2.245005635 Hartree
16	C2 Cor(1S)	1.999163838	-10.102165356 Hartree
17	C2 Val(2S)	0.992565257	-0.231737906 Hartree
18	C2 Ryd(3S)	0.000527831	1.020277773 Hartree
19	C2 Ryd(4S)	0.000048142	4.094165032 Hartree
20	C2 Val(2p)	1.158198300	-0.087756727 Hartree
21	C2 Ryd(3p)	0.005417734	0.978312331 Hartree
22	C2 Val(2p)	1.096308886	-0.080785218 Hartree
23	C2 Ryd(3p)	0.004560296	0.758544754 Hartree
24	C2 Val(2p)	0.920987235	-0.137614082 Hartree
25	C2 Ryd(3p)	0.000824756	0.589402384 Hartree
26	C2 Ryd(3d)	0.000905618	2.304351419 Hartree
27	C2 Ryd(3d)	0.000380709	1.782558237 Hartree
28	C2 Ryd(3d)	0.000571287	1.853164046 Hartree
29	C2 Ryd(3d)	0.000634284	2.319638268 Hartree
30	C2 Ryd(3d)	0.000452813	2.211329553 Hartree
31	C3 Cor(1S)	1.999148357	-10.095234156 Hartree
32	C3 Val(2S)	0.998229309	-0.241108172 Hartree
33	C3 Ryd(3S)	0.000497634	1.066908626 Hartree
34	C3 Ryd(4S)	0.000028051	4.034226216 Hartree
35	C3 Val(2p)	1.064165926	-0.091266125 Hartree
36	C3 Ryd(3p)	0.003567475	0.656008796 Hartree
37	C3 Val(2p)	1.206956638	-0.098496985 Hartree
38	C3 Ryd(3p)	0.003933812	1.052900760 Hartree
39	C3 Val(2p)	1.066121739	-0.143706709 Hartree
40	C3 Ryd(3p)	0.000972647	0.591739627 Hartree
41	C3 Ryd(3d)	0.000610620	2.323931060 Hartree
42	C3 Ryd(3d)	0.000470203	1.887914063 Hartree
43	C3 Ryd(3d)	0.000327423	1.753146665 Hartree
44	C3 Ryd(3d)	0.000795584	2.297943366 Hartree
45	C3 Ryd(3d)	0.000466391	2.209896048 Hartree
46	C4 Cor(1S)	1.999037049	-10.189040612 Hartree
47	C4 Val(2S)	0.985186811	-0.275157676 Hartree
48	C4 Ryd(3S)	0.000846506	0.890863445 Hartree
49	C4 Ryd(4S)	0.000071425	4.039495757 Hartree
50	C4 Val(2p)	1.141307953	-0.094892897 Hartree
51	C4 Ryd(3p)	0.004018827	0.785042379 Hartree
52	C4 Val(2p)	0.727490711	-0.062442107 Hartree
53	C4 Ryd(3p)	0.007121304	0.729409425 Hartree
54	C4 Val(2p)	0.941982377	-0.163446367 Hartree
55	C4 Ryd(3p)	0.000983297	0.553438047 Hartree
56	C4 Ryd(3d)	0.001462887	2.289026559 Hartree
57	C4 Ryd(3d)	0.000420196	1.758625315 Hartree
58	C4 Ryd(3d)	0.001359527	1.859567359 Hartree
59	C4 Ryd(3d)	0.001808737	2.230674976 Hartree
60	C4 Ryd(3d)	0.000623242	2.191859701 Hartree
61	O5 Cor(1S)	1.999744791	-19.039447309 Hartree
62	O5 Val(2S)	1.640618143	-0.921192144 Hartree
63	O5 Ryd(3S)	0.001252677	1.837734460 Hartree
64	O5 Ryd(4S)	0.000032251	3.852965533 Hartree
65	O5 Val(2p)	1.674170928	-0.356529945 Hartree
66	O5 Ryd(3p)	0.002170518	1.237544236 Hartree
67	O5 Val(2p)	1.456143836	-0.341719222 Hartree
68	O5 Ryd(3p)	0.000731686	1.391587450 Hartree
69	O5 Val(2p)	1.710339161	-0.339369545 Hartree
70	O5 Ryd(3p)	0.000863424	1.004005051 Hartree
71	O5 Ryd(3d)	0.001224812	2.349125835 Hartree
72	O5 Ryd(3d)	0.001351926	1.860536272 Hartree
73	O5 Ryd(3d)	0.000790329	1.901409192 Hartree
74	O5 Ryd(3d)	0.001411513	2.484129754 Hartree
75	O5 Ryd(3d)	0.000792147	2.207744783 Hartree
76	C6 Cor(1S)	1.999071228	-10.210385662 Hartree
77	C6 Val(2S)	0.808032489	-0.181871073 Hartree
78	C6 Ryd(3S)	0.003340790	1.524989862 Hartree
79	C6 Ryd(4S)	0.000328286	3.160423117 Hartree
80	C6 Val(2p)	0.813841089	-0.039826695 Hartree
81	C6 Ryd(3p)	0.008139582	0.749172456 Hartree
82	C6 Val(2p)	0.769656552	-0.016606911 Hartree
83	C6 Ryd(3p)	0.015110941	0.811485359 Hartree
84	C6 Val(2p)	0.848642963	-0.132811294 Hartree
85	C6 Ryd(3p)	0.001149095	0.591862771 Hartree
86	C6 Ryd(3d)	0.003856895	2.531237722 Hartree
87	C6 Ryd(3d)	0.000902112	1.909212454 Hartree
88	C6 Ryd(3d)	0.002186062	2.169490489 Hartree
89	C6 Ryd(3d)	0.001607789	2.538367625 Hartree
90	C6 Ryd(3d)	0.000458026	2.393290076 Hartree
91	O7 Cor(1S)	1.999828176	-18.879393159 Hartree
92	O7 Val(2S)	1.734815549	-0.875396454 Hartree
93	O7 Ryd(3S)	0.000728669	1.898388316 Hartree
94	O7 Ryd(4S)	0.000054312	3.553425072 Hartree
95	O7 Val(2p)	1.837454006	-0.231549567 Hartree
96	O7 Ryd(3p)	0.001307338	1.154482828 Hartree
97	O7 Val(2p)	1.526599167	-0.263308822 Hartree
98	O7 Ryd(3p)	0.000225901	1.256173531 Hartree
99	O7 Val(2p)	1.469661839	-0.221077069 Hartree
100	O7 Ryd(3p)	0.000891852	1.022612000 Hartree
101	O7 Ryd(3d)	0.003880419	2.048636265 Hartree
102	O7 Ryd(3d)	0.000021114	1.835295558 Hartree
103	O7 Ryd(3d)	0.003873703	1.873546134 Hartree
104	O7 Ryd(3d)	0.003624842	2.337758261 Hartree
105	O7 Ryd(3d)	0.001035795	2.025650462 Hartree
106	H8 Val(1S)	0.760752528	0.045889578 Hartree
107	H8 Ryd(2S)	0.000739908	0.529579718 Hartree
108	H9 Val(1S)	0.743741973	0.066881107 Hartree
109	H9 Ryd(2S)	0.000657105	0.540375765 Hartree
110	H10 Val(1S)	0.749350519	0.069198706 Hartree
111	H10 Ryd(2S)	0.000718885	0.538539552 Hartree
112	H11 Val(1S)	0.732031665	0.086569557 Hartree
113	H11 Ryd(2S)	0.000867850	0.564166393 Hartree

Natural Hybrid Orbitals

Display Range		- / 113
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(34.23%)p1.92(65.74%)d0.00(0.04%)	0.990357920	-0.086373397 Hartree
2	BD(1)C2(C1) 2s(34.92%)p1.86(65.04%)d0.00(0.04%)	1.009553863	-0.101970686 Hartree
3	BD(2)C1(C2) 1s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.022995301	-0.134649721 Hartree
4	BD(2)C2(C1) 2s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.921464655	-0.138596783 Hartree
5	BD(1)C1(C6) 1s(33.14%)p2.02(66.80%)d0.00(0.06%)	1.041574730	-0.129986369 Hartree
6	BD(1)C6(C1) 6s(41.48%)p1.41(58.46%)d0.00(0.06%)	0.988577409	-0.104328604 Hartree
7	BD(1)C1(H11) 1s(32.59%)p2.07(67.36%)d0.00(0.05%)	1.255289682	-0.168434541 Hartree
8	BD(1)H11(C1) 11s(100.00%)	0.732029270	0.087564807 Hartree
9	BD(1)C2(C3) 2s(34.41%)p1.91(65.55%)d0.00(0.05%)	0.995271301	-0.103757661 Hartree
10	BD(1)C3(C2) 3s(34.87%)p1.87(65.09%)d0.00(0.04%)	1.002578257	-0.105132918 Hartree
11	BD(1)C2(H10) 2s(30.63%)p2.26(69.31%)d0.00(0.06%)	1.246455903	-0.177356630 Hartree
12	BD(1)H10(C2) 10s(100.00%)	0.749349081	0.069947281 Hartree
13	BD(1)C3(C4) 3s(33.69%)p1.97(66.27%)d0.00(0.04%)	1.024950801	-0.129660437 Hartree
14	BD(1)C4(C3) 4s(39.15%)p1.55(60.81%)d0.00(0.04%)	0.981946618	-0.105169253 Hartree
15	BD(2)C3(C4) 3s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.066906743	-0.145244719 Hartree
16	BD(2)C4(C3) 4s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.942818342	-0.164523396 Hartree
17	BD(1)C3(H9) 3s(31.42%)p2.18(68.53%)d0.00(0.05%)	1.245878930	-0.178275680 Hartree
18	BD(1)H9(C3) 9s(100.00%)	0.743740676	0.067598248 Hartree
19	BD(1)C4(O5) 4s(25.08%)p2.98(74.66%)d0.01(0.25%)	0.641869758	-0.100351412 Hartree
20	BD(1)O5(C4) 5s(29.49%)p2.39(70.44%)d0.00(0.07%)	1.373265408	-0.510275756 Hartree
21	BD(1)C4(H8) 4s(35.72%)p1.80(64.21%)d0.00(0.07%)	1.237426673	-0.197944976 Hartree
22	BD(1)H8(C4) 8s(100.00%)	0.760749325	0.047009804 Hartree
23	BD(1)O5(C6) 5s(31.02%)p2.22(68.91%)d0.00(0.07%)	1.435335571	-0.522431699 Hartree
24	BD(1)C6(O5) 6s(25.16%)p2.96(74.56%)d0.01(0.27%)	0.683374520	-0.087162754 Hartree
25	BD(1)C6(O7) 6s(33.13%)p2.02(66.78%)d0.00(0.09%)	0.724369061	-0.016678828 Hartree
26	BD(1)O7(C6) 7s(35.15%)p1.84(64.54%)d0.01(0.31%)	1.284958986	-0.436494459 Hartree
27	BD(2)C6(O7) 6s(0.00%)p1.00(99.84%)d0.00(0.16%)	0.848788929	-0.131306697 Hartree
28	BD(2)O7(C6) 7s(0.00%)p1.00(99.74%)d0.00(0.26%)	1.473470138	-0.222232675 Hartree
29	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999017134	-10.087152550 Hartree
30	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999166395	-10.102446629 Hartree
31	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999151413	-10.095716491 Hartree
32	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999043694	-10.189313052 Hartree
33	CR(1)O5 s(100.00%)	1.999744725	-19.040160508 Hartree
34	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999078765	-10.210628019 Hartree
35	CR(1)O7 s(100.00%)p0.00(0.00%)	1.999826655	-18.880573976 Hartree
36	LP(1)O5 s(39.45%)p1.53(60.49%)d0.00(0.06%)	1.965977728	-0.584406541 Hartree
37	LP(2)O5 s(0.00%)p1.00(99.89%)d0.00(0.11%)	1.712180074	-0.340097752 Hartree
38	LP(1)O7 s(63.79%)p0.57(36.18%)d0.00(0.03%)	1.981163445	-0.691333930 Hartree
39	LP(2)O7 s(1.03%)p95.44(98.76%)d0.20(0.21%)	1.841604766	-0.240401716 Hartree
40	RY*(1)C1 s(3.17%)p28.87(91.39%)d1.72(5.45%)	0.003717384	1.248032398 Hartree
41	RY*(2)C1 s(2.57%)p37.77(97.16%)d0.10(0.27%)	0.002731849	0.725383247 Hartree
42	RY*(3)C1 s(73.99%)p0.05(3.87%)d0.30(22.15%)	0.000859997	1.289297334 Hartree
43	RY*(4)C1 s(0.00%)p1.00(81.13%)d0.23(18.87%)	0.000669496	0.843688498 Hartree
44	RY*(5)C1 s(0.00%)p1.00(16.57%)d5.03(83.43%)	0.000249886	1.671706851 Hartree
45	RY*(6)C1 s(18.23%)p0.01(0.14%)d4.48(81.63%)	0.000060112	2.314511721 Hartree
46	RY*(7)C1 s(56.05%)p0.00(0.05%)d0.78(43.90%)	0.000034804	3.329913948 Hartree
47	RY*(8)C1 s(8.31%)p0.88(7.27%)d10.16(84.42%)	0.000038276	2.125049958 Hartree
48	RY*(9)C1 s(0.00%)p1.00(2.35%)d41.54(97.65%)	0.000010338	1.764468906 Hartree
49	RY*(10)C1 s(37.74%)p0.01(0.22%)d1.64(62.04%)	0.000008289	2.924921660 Hartree
50	RY*(1)C2 s(0.62%)p99.99(93.05%)d10.25(6.33%)	0.005167136	1.203243856 Hartree
51	RY*(2)C2 s(0.03%)p99.99(98.82%)d45.66(1.15%)	0.002767061	0.677983330 Hartree
52	RY*(3)C2 s(0.00%)p1.00(47.09%)d1.12(52.91%)	0.001167150	1.269739751 Hartree
53	RY*(4)C2 s(97.38%)p0.00(0.32%)d0.02(2.29%)	0.000231721	0.987244662 Hartree
54	RY*(5)C2 s(0.00%)p1.00(50.13%)d0.99(49.87%)	0.000123257	1.227384909 Hartree
55	RY*(6)C2 s(1.65%)p0.75(1.24%)d58.98(97.11%)	0.000080797	2.280073878 Hartree
56	RY*(7)C2 s(76.41%)p0.00(0.01%)d0.31(23.58%)	0.000039367	3.756987366 Hartree
57	RY*(8)C2 s(2.89%)p2.00(5.79%)d31.62(91.33%)	0.000034522	2.247706751 Hartree
58	RY*(9)C2 s(0.00%)p1.00(2.83%)d34.35(97.17%)	0.000008925	1.728982710 Hartree
59	RY*(10)C2 s(21.07%)p0.04(0.87%)d3.70(78.06%)	0.000014933	2.516465686 Hartree
60	RY*(1)C3 s(0.19%)p99.99(93.10%)d35.70(6.72%)	0.003878508	1.170284882 Hartree
61	RY*(2)C3 s(0.23%)p99.99(98.61%)d5.08(1.16%)	0.001622663	0.696548779 Hartree
62	RY*(3)C3 s(0.00%)p1.00(52.87%)d0.89(47.13%)	0.000856055	1.184599313 Hartree
63	RY*(4)C3 s(92.24%)p0.00(0.21%)d0.08(7.56%)	0.000172034	1.072331894 Hartree
64	RY*(5)C3 s(0.00%)p1.00(39.17%)d1.55(60.83%)	0.000126487	1.365057977 Hartree
65	RY*(6)C3 s(5.07%)p0.56(2.85%)d18.15(92.08%)	0.000078869	2.212401988 Hartree
66	RY*(7)C3 s(6.75%)p0.65(4.38%)d13.17(88.87%)	0.000049492	2.151484547 Hartree
67	RY*(8)C3 s(50.84%)p0.02(0.88%)d0.95(48.28%)	0.000030899	3.295717476 Hartree
68	RY*(9)C3 s(0.00%)p1.00(8.00%)d11.50(92.00%)	0.000002727	1.684681076 Hartree
69	RY*(10)C3 s(44.72%)p0.00(0.08%)d1.23(55.20%)	0.000007932	3.025725393 Hartree
70	RY*(1)C4 s(0.96%)p96.85(92.96%)d6.33(6.08%)	0.004450947	0.701454332 Hartree
71	RY*(2)C4 s(0.12%)p99.99(84.40%)d99.99(15.48%)	0.003371524	1.137592399 Hartree
72	RY*(3)C4 s(0.00%)p1.00(3.33%)d29.00(96.67%)	0.001576529	1.832351920 Hartree
73	RY*(4)C4 s(2.78%)p3.34(9.28%)d31.67(87.94%)	0.000549603	2.098170262 Hartree
74	RY*(5)C4 s(0.00%)p1.00(80.69%)d0.24(19.31%)	0.000342919	0.766601746 Hartree
75	RY*(6)C4 s(83.04%)p0.02(1.84%)d0.18(15.12%)	0.000227942	1.126821030 Hartree
76	RY*(7)C4 s(57.94%)p0.06(3.49%)d0.67(38.56%)	0.000068768	3.343154085 Hartree
77	RY*(8)C4 s(0.00%)p1.00(16.03%)d5.24(83.97%)	0.000007607	1.573754084 Hartree
78	RY*(9)C4 s(43.58%)p0.17(7.45%)d1.12(48.97%)	0.000010028	2.396866006 Hartree
79	RY*(10)C4 s(11.62%)p0.08(0.88%)d7.53(87.49%)	0.000009895	2.323559529 Hartree
80	RY*(1)O5 s(0.45%)p99.99(93.55%)d13.30(6.00%)	0.002201533	1.236686929 Hartree
81	RY*(2)O5 s(90.07%)p0.01(0.52%)d0.10(9.40%)	0.001255735	1.844449311 Hartree
82	RY*(3)O5 s(0.00%)p1.00(94.60%)d0.06(5.40%)	0.000856618	1.047128221 Hartree
83	RY*(4)O5 s(3.17%)p27.35(86.81%)d3.15(10.01%)	0.000411277	1.663340799 Hartree
84	RY*(5)O5 s(0.00%)p1.00(4.35%)d22.00(95.65%)	0.000285044	1.888799022 Hartree
85	RY*(6)O5 s(23.83%)p0.25(5.90%)d2.95(70.27%)	0.000036411	2.619492685 Hartree
86	RY*(7)O5 s(16.06%)p0.76(12.28%)d4.46(71.66%)	0.000042376	2.414773236 Hartree
87	RY*(8)O5 s(0.00%)p1.00(1.16%)d85.47(98.84%)	0.000023105	1.830751479 Hartree
88	RY*(9)O5 s(65.80%)p0.01(0.75%)d0.51(33.45%)	0.000008646	3.353243471 Hartree
89	RY*(10)O5 s(0.65%)p0.51(0.34%)d99.99(99.01%)	0.000013893	2.227231503 Hartree
90	RY*(1)C6 s(9.46%)p9.22(87.17%)d0.36(3.38%)	0.013821892	0.812383035 Hartree
91	RY*(2)C6 s(0.42%)p99.99(76.81%)d53.85(22.77%)	0.009796201	1.233034741 Hartree
92	RY*(3)C6 s(0.00%)p1.00(4.49%)d21.27(95.51%)	0.003167682	2.085093678 Hartree
93	RY*(4)C6 s(13.36%)p1.10(14.67%)d5.39(71.98%)	0.002270873	2.184838428 Hartree
94	RY*(5)C6 s(52.66%)p0.28(14.56%)d0.62(32.78%)	0.001665590	1.676404280 Hartree
95	RY*(6)C6 s(0.00%)p1.00(0.86%)d99.99(99.14%)	0.000837207	1.901053675 Hartree
96	RY*(7)C6 s(35.20%)p0.11(3.72%)d1.74(61.08%)	0.000356028	1.853874357 Hartree
97	RY*(8)C6 s(77.75%)p0.04(2.93%)d0.25(19.32%)	0.000124285	3.582300660 Hartree
98	RY*(9)C6 s(0.00%)p1.00(94.81%)d0.05(5.19%)	0.000086415	0.682913766 Hartree
99	RY*(10)C6 s(11.38%)p0.03(0.35%)d7.76(88.27%)	0.000009044	2.336238581 Hartree
100	RY*(1)O7 s(1.04%)p94.19(97.67%)d1.25(1.30%)	0.001264379	1.192816262 Hartree
101	RY*(2)O7 s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.000949691	1.022791868 Hartree
102	RY*(3)O7 s(73.49%)p0.35(25.42%)d0.01(1.09%)	0.000469814	2.144175418 Hartree
103	RY*(4)O7 s(24.99%)p0.06(1.59%)d2.94(73.42%)	0.000156099	2.595799990 Hartree
104	RY*(5)O7 s(27.81%)p2.38(66.16%)d0.22(6.03%)	0.000067492	1.102830597 Hartree
105	RY*(6)O7 s(3.70%)p0.17(0.63%)d25.84(95.67%)	0.000036547	2.146469640 Hartree
106	RY*(7)O7 s(0.00%)p1.00(0.09%)d99.99(99.91%)	0.000024175	1.843075895 Hartree
107	RY*(8)O7 s(0.00%)p1.00(0.22%)d99.99(99.78%)	0.000004504	1.866741533 Hartree
108	RY*(9)O7 s(65.45%)p0.14(8.97%)d0.39(25.58%)	0.000003374	3.153059372 Hartree
109	RY*(10)O7 s(3.54%)p0.03(0.09%)d27.22(96.37%)	0.000002616	1.938519533 Hartree
110	RY*(1)H8 s(100.00%)	0.000743111	0.528459492 Hartree
111	RY*(1)H9 s(100.00%)	0.000658401	0.539658623 Hartree
112	RY*(1)H10 s(100.00%)	0.000720323	0.537790977 Hartree
113	RY*(1)H11 s(100.00%)	0.000870245	0.563171142 Hartree

Natural Bond Orbitals

Display Range		- / 113
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	9985, 9986	1.983732336	-0.701825747 Hartree
2	BD(2)C1-C2	9987, 9988	1.760957804	-0.273297621 Hartree
3	BD(1)C1-C6	9989, 9990	1.988856934	-0.723631673 Hartree
4	BD(1)C1-H11	9991, 9992	1.977851560	-0.541359774 Hartree
5	BD(1)C2-C3	9993, 9994	1.984561574	-0.714162356 Hartree
6	BD(1)C2-H10	9995, 9996	1.984844190	-0.554758970 Hartree
7	BD(1)C3-C4	9997, 9998	1.990564890	-0.722906200 Hartree
8	BD(2)C3-C4	9999, 10000	1.815040829	-0.291058224 Hartree
9	BD(1)C3-H9	10001, 10002	1.979204517	-0.554577256 Hartree
10	BD(1)C4-O5	10003, 10004	1.989895448	-0.868345327 Hartree
11	BD(1)C4-H8	10005, 10006	1.987257216	-0.586203757 Hartree
12	BD(1)O5-C6	10007, 10008	1.990962695	-0.874517943 Hartree
13	BD(1)C6-O7	10009, 10010	1.994151641	-0.962912387 Hartree
14	BD(2)C6-O7	10011, 10012	1.974053534	-0.343040090 Hartree
15	CR(1)C1	10013	1.999017134	-10.087152550 Hartree
16	CR(1)C2	10014	1.999166395	-10.102446629 Hartree
17	CR(1)C3	10015	1.999151413	-10.095716491 Hartree
18	CR(1)C4	10016	1.999043694	-10.189313052 Hartree
19	CR(1)O5	10017	1.999744725	-19.040160508 Hartree
20	CR(1)C6	10018	1.999078765	-10.210628019 Hartree
21	CR(1)O7	10019	1.999826655	-18.880573976 Hartree
22	LP(1)O5	10020	1.965977728	-0.584406541 Hartree
23	LP(2)O5	10021	1.712180074	-0.340097752 Hartree
24	LP(1)O7	10022	1.981163445	-0.691333930 Hartree
25	LP(2)O7	10023	1.841604766	-0.240401716 Hartree
26	RY*(1)C1	10024	0.003717384	1.248032398 Hartree
27	RY*(2)C1	10025	0.002731849	0.725383247 Hartree
28	RY*(3)C1	10026	0.000859997	1.289297334 Hartree
29	RY*(4)C1	10027	0.000669496	0.843688498 Hartree
30	RY*(5)C1	10028	0.000249886	1.671706851 Hartree
31	RY*(6)C1	10029	0.000060112	2.314511721 Hartree
32	RY*(7)C1	10030	0.000034804	3.329913948 Hartree
33	RY*(8)C1	10031	0.000038276	2.125049958 Hartree
34	RY*(9)C1	10032	0.000010338	1.764468906 Hartree
35	RY*(10)C1	10033	0.000008289	2.924921660 Hartree
36	RY*(1)C2	10034	0.005167136	1.203243856 Hartree
37	RY*(2)C2	10035	0.002767061	0.677983330 Hartree
38	RY*(3)C2	10036	0.001167150	1.269739751 Hartree
39	RY*(4)C2	10037	0.000231721	0.987244662 Hartree
40	RY*(5)C2	10038	0.000123257	1.227384909 Hartree
41	RY*(6)C2	10039	0.000080797	2.280073878 Hartree
42	RY*(7)C2	10040	0.000039367	3.756987366 Hartree
43	RY*(8)C2	10041	0.000034522	2.247706751 Hartree
44	RY*(9)C2	10042	0.000008925	1.728982710 Hartree
45	RY*(10)C2	10043	0.000014933	2.516465686 Hartree
46	RY*(1)C3	10044	0.003878508	1.170284882 Hartree
47	RY*(2)C3	10045	0.001622663	0.696548779 Hartree
48	RY*(3)C3	10046	0.000856055	1.184599313 Hartree
49	RY*(4)C3	10047	0.000172034	1.072331894 Hartree
50	RY*(5)C3	10048	0.000126487	1.365057977 Hartree
51	RY*(6)C3	10049	0.000078869	2.212401988 Hartree
52	RY*(7)C3	10050	0.000049492	2.151484547 Hartree
53	RY*(8)C3	10051	0.000030899	3.295717476 Hartree
54	RY*(9)C3	10052	0.000002727	1.684681076 Hartree
55	RY*(10)C3	10053	0.000007932	3.025725393 Hartree
56	RY*(1)C4	10054	0.004450947	0.701454332 Hartree
57	RY*(2)C4	10055	0.003371524	1.137592399 Hartree
58	RY*(3)C4	10056	0.001576529	1.832351920 Hartree
59	RY*(4)C4	10057	0.000549603	2.098170262 Hartree
60	RY*(5)C4	10058	0.000342919	0.766601746 Hartree
61	RY*(6)C4	10059	0.000227942	1.126821030 Hartree
62	RY*(7)C4	10060	0.000068768	3.343154085 Hartree
63	RY*(8)C4	10061	0.000007607	1.573754084 Hartree
64	RY*(9)C4	10062	0.000010028	2.396866006 Hartree
65	RY*(10)C4	10063	0.000009895	2.323559529 Hartree
66	RY*(1)O5	10064	0.002201533	1.236686929 Hartree
67	RY*(2)O5	10065	0.001255735	1.844449311 Hartree
68	RY*(3)O5	10066	0.000856618	1.047128221 Hartree
69	RY*(4)O5	10067	0.000411277	1.663340799 Hartree
70	RY*(5)O5	10068	0.000285044	1.888799022 Hartree
71	RY*(6)O5	10069	0.000036411	2.619492685 Hartree
72	RY*(7)O5	10070	0.000042376	2.414773236 Hartree
73	RY*(8)O5	10071	0.000023105	1.830751479 Hartree
74	RY*(9)O5	10072	0.000008646	3.353243471 Hartree
75	RY*(10)O5	10073	0.000013893	2.227231503 Hartree
76	RY*(1)C6	10074	0.013821892	0.812383035 Hartree
77	RY*(2)C6	10075	0.009796201	1.233034741 Hartree
78	RY*(3)C6	10076	0.003167682	2.085093678 Hartree
79	RY*(4)C6	10077	0.002270873	2.184838428 Hartree
80	RY*(5)C6	10078	0.001665590	1.676404280 Hartree
81	RY*(6)C6	10079	0.000837207	1.901053675 Hartree
82	RY*(7)C6	10080	0.000356028	1.853874357 Hartree
83	RY*(8)C6	10081	0.000124285	3.582300660 Hartree
84	RY*(9)C6	10082	0.000086415	0.682913766 Hartree
85	RY*(10)C6	10083	0.000009044	2.336238581 Hartree
86	RY*(1)O7	10084	0.001264379	1.192816262 Hartree
87	RY*(2)O7	10085	0.000949691	1.022791868 Hartree
88	RY*(3)O7	10086	0.000469814	2.144175418 Hartree
89	RY*(4)O7	10087	0.000156099	2.595799990 Hartree
90	RY*(5)O7	10088	0.000067492	1.102830597 Hartree
91	RY*(6)O7	10089	0.000036547	2.146469640 Hartree
92	RY*(7)O7	10090	0.000024175	1.843075895 Hartree
93	RY*(8)O7	10091	0.000004504	1.866741533 Hartree
94	RY*(9)O7	10092	0.000003374	3.153059372 Hartree
95	RY*(10)O7	10093	0.000002616	1.938519533 Hartree
96	RY*(1)H8	10094	0.000743111	0.528459492 Hartree
97	RY*(1)H9	10095	0.000658401	0.539658623 Hartree
98	RY*(1)H10	10096	0.000720323	0.537790977 Hartree
99	RY*(1)H11	10097	0.000870245	0.563171142 Hartree
100	BD*(1)C1-C2		0.016179445	0.513481664 Hartree
101	BD*(2)C1-C2		0.183502152	0.000051117 Hartree
102	BD*(1)C1-C6		0.041295203	0.489316700 Hartree
103	BD*(1)C1-H11		0.009467392	0.460490040 Hartree
104	BD*(1)C2-C3		0.013287983	0.505271776 Hartree
105	BD*(1)C2-H10		0.010960793	0.447349621 Hartree
106	BD*(1)C3-C4		0.016332528	0.488076510 Hartree
107	BD*(2)C3-C4		0.194684255	-0.018709891 Hartree
108	BD*(1)C3-H9		0.010415090	0.443899824 Hartree
109	BD*(1)C4-O5		0.025239717	0.257718159 Hartree
110	BD*(1)C4-H8		0.010918782	0.435268585 Hartree
111	BD*(1)O5-C6		0.127747396	0.264923490 Hartree
112	BD*(1)C6-O7		0.015176405	0.509739100 Hartree
113	BD*(2)C6-O7		0.348205533	-0.010499282 Hartree

Quote