WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C6H6O
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-307.438933516 Hartree
Dipole Moment	1.3883 Debye
Server	default (2750768)
CPU time	36.7 sec

Rotational Constants

Molecular Orbitals

Display Range		- / 117
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.16859 Hartree
2	-	2	-10.26207 Hartree
3	-	2	-10.20137 Hartree
4	-	2	-10.20109 Hartree
5	-	2	-10.19913 Hartree
6	-	2	-10.19892 Hartree
7	-	2	-10.19388 Hartree
8	-	2	-0.98922 Hartree
9	-	2	-0.83587 Hartree
10	-	2	-0.74037 Hartree
11	-	2	-0.73030 Hartree
12	-	2	-0.60742 Hartree
13	-	2	-0.59502 Hartree
14	-	2	-0.52470 Hartree
15	-	2	-0.48923 Hartree
16	-	2	-0.45184 Hartree
17	-	2	-0.43695 Hartree
18	-	2	-0.42137 Hartree
19	-	2	-0.37598 Hartree
20	-	2	-0.37334 Hartree
21	-	2	-0.35473 Hartree
22	-	2	-0.32917 Hartree
23	-	2	-0.31608 Hartree
24	-	2	-0.24845 Hartree
25	-	2	-0.22388 Hartree
26	-	0	-0.00783 Hartree
27	-	0	0.00339 Hartree
28	-	0	0.04014 Hartree
29	-	0	0.08488 Hartree
30	-	0	0.13940 Hartree
31	-	0	0.14752 Hartree
32	-	0	0.15066 Hartree
33	-	0	0.17744 Hartree
34	-	0	0.18030 Hartree
35	-	0	0.19194 Hartree
36	-	0	0.28124 Hartree
37	-	0	0.29120 Hartree
38	-	0	0.31723 Hartree
39	-	0	0.32442 Hartree
40	-	0	0.48042 Hartree
41	-	0	0.50062 Hartree
42	-	0	0.52505 Hartree
43	-	0	0.54060 Hartree
44	-	0	0.54433 Hartree
45	-	0	0.58317 Hartree
46	-	0	0.58618 Hartree
47	-	0	0.60027 Hartree
48	-	0	0.60087 Hartree
49	-	0	0.60486 Hartree
50	-	0	0.61096 Hartree
51	-	0	0.62202 Hartree
52	-	0	0.66048 Hartree
53	-	0	0.67146 Hartree
54	-	0	0.75329 Hartree
55	-	0	0.76673 Hartree
56	-	0	0.82038 Hartree
57	-	0	0.83509 Hartree
58	-	0	0.84845 Hartree
59	-	0	0.86413 Hartree
60	-	0	0.87550 Hartree
61	-	0	0.92065 Hartree
62	-	0	0.92443 Hartree
63	-	0	0.94179 Hartree
64	-	0	0.95791 Hartree
65	-	0	0.97866 Hartree
66	-	0	1.04314 Hartree
67	-	0	1.08437 Hartree
68	-	0	1.10083 Hartree
69	-	0	1.15222 Hartree
70	-	0	1.16607 Hartree
71	-	0	1.25163 Hartree
72	-	0	1.30455 Hartree
73	-	0	1.36782 Hartree
74	-	0	1.37262 Hartree
75	-	0	1.43115 Hartree
76	-	0	1.44311 Hartree
77	-	0	1.46421 Hartree
78	-	0	1.48858 Hartree
79	-	0	1.50656 Hartree
80	-	0	1.62128 Hartree
81	-	0	1.75187 Hartree
82	-	0	1.76086 Hartree
83	-	0	1.77082 Hartree
84	-	0	1.77289 Hartree
85	-	0	1.88092 Hartree
86	-	0	1.91024 Hartree
87	-	0	1.93077 Hartree
88	-	0	1.95030 Hartree
89	-	0	1.95617 Hartree
90	-	0	2.01394 Hartree
91	-	0	2.03934 Hartree
92	-	0	2.10008 Hartree
93	-	0	2.12428 Hartree
94	-	0	2.16733 Hartree
95	-	0	2.20475 Hartree
96	-	0	2.27614 Hartree
97	-	0	2.27805 Hartree
98	-	0	2.33075 Hartree
99	-	0	2.38539 Hartree
100	-	0	2.41858 Hartree
101	-	0	2.55215 Hartree
102	-	0	2.58687 Hartree
103	-	0	2.59795 Hartree
104	-	0	2.68257 Hartree
105	-	0	2.68678 Hartree
106	-	0	2.69307 Hartree
107	-	0	2.75562 Hartree
108	-	0	2.91914 Hartree
109	-	0	3.02246 Hartree
110	-	0	3.32748 Hartree
111	-	0	3.86588 Hartree
112	-	0	4.05089 Hartree
113	-	0	4.10421 Hartree
114	-	0	4.13112 Hartree
115	-	0	4.31909 Hartree
116	-	0	4.36684 Hartree
117	-	0	4.68050 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	0.31976
2	C	-0.29790
3	C	-0.22477
4	C	-0.25697
5	C	-0.22402
6	C	-0.28697
7	H	0.25264
8	H	0.24270
9	H	0.23824
10	H	0.24026
11	H	0.23649
12	O	-0.73583
13	H	0.49635

Natural Atomic Orbitals

Display Range		- / 117
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.998624412	-10.139215819 Hartree
2	C1 Val(2S)	0.880547812	-0.183019094 Hartree
3	C1 Ryd(3S)	0.000680657	1.071769619 Hartree
4	C1 Ryd(4S)	0.000082371	4.118776810 Hartree
5	C1 Val(2p)	1.065289171	-0.045415390 Hartree
6	C1 Ryd(3p)	0.005381830	0.880085667 Hartree
7	C1 Val(2p)	0.728353163	-0.046929640 Hartree
8	C1 Ryd(3p)	0.006486053	0.917377002 Hartree
9	C1 Val(2p)	0.988881431	-0.112286026 Hartree
10	C1 Ryd(3p)	0.000612887	0.653451549 Hartree
11	C1 Ryd(3d)	0.001096950	2.406151601 Hartree
12	C1 Ryd(3d)	0.000599209	1.900532199 Hartree
13	C1 Ryd(3d)	0.001575971	1.885471964 Hartree
14	C1 Ryd(3d)	0.001533837	2.378063389 Hartree
15	C1 Ryd(3d)	0.000493239	2.287762733 Hartree
16	C2 Cor(1S)	1.999028375	-10.058208474 Hartree
17	C2 Val(2S)	0.980557232	-0.194220367 Hartree
18	C2 Ryd(3S)	0.000570223	1.076051290 Hartree
19	C2 Ryd(4S)	0.000047903	4.139656502 Hartree
20	C2 Val(2p)	1.158637879	-0.063370735 Hartree
21	C2 Ryd(3p)	0.004012165	1.001331248 Hartree
22	C2 Val(2p)	1.098606867	-0.053452744 Hartree
23	C2 Ryd(3p)	0.004320942	0.813427533 Hartree
24	C2 Val(2p)	1.048811557	-0.110316610 Hartree
25	C2 Ryd(3p)	0.000577091	0.625119338 Hartree
26	C2 Ryd(3d)	0.000855921	2.354373543 Hartree
27	C2 Ryd(3d)	0.000379976	1.829840749 Hartree
28	C2 Ryd(3d)	0.000436253	1.887769274 Hartree
29	C2 Ryd(3d)	0.000592838	2.372795670 Hartree
30	C2 Ryd(3d)	0.000466470	2.275289223 Hartree
31	C3 Cor(1S)	1.999147145	-10.061463745 Hartree
32	C3 Val(2S)	0.978249205	-0.189104659 Hartree
33	C3 Ryd(3S)	0.000481943	1.158790971 Hartree
34	C3 Ryd(4S)	0.000031863	4.046184959 Hartree
35	C3 Val(2p)	1.161139522	-0.053405897 Hartree
36	C3 Ryd(3p)	0.004845839	1.004630266 Hartree
37	C3 Val(2p)	1.080728899	-0.043543414 Hartree
38	C3 Ryd(3p)	0.004357917	0.793417299 Hartree
39	C3 Val(2p)	0.992441521	-0.104431727 Hartree
40	C3 Ryd(3p)	0.000542305	0.622714939 Hartree
41	C3 Ryd(3d)	0.000814530	2.339964454 Hartree
42	C3 Ryd(3d)	0.000338300	1.821209814 Hartree
43	C3 Ryd(3d)	0.000504537	1.890735495 Hartree
44	C3 Ryd(3d)	0.000693048	2.355420116 Hartree
45	C3 Ryd(3d)	0.000448469	2.250627150 Hartree
46	C4 Cor(1S)	1.999148384	-10.054461585 Hartree
47	C4 Val(2S)	0.976753318	-0.185753658 Hartree
48	C4 Ryd(3S)	0.000457044	1.171913111 Hartree
49	C4 Ryd(4S)	0.000027175	4.038878478 Hartree
50	C4 Val(2p)	1.052312490	-0.038046508 Hartree
51	C4 Ryd(3p)	0.004171543	0.693255411 Hartree
52	C4 Val(2p)	1.192177322	-0.053402244 Hartree
53	C4 Ryd(3p)	0.004811875	1.108261449 Hartree
54	C4 Val(2p)	1.023633920	-0.102142823 Hartree
55	C4 Ryd(3p)	0.000775689	0.626871563 Hartree
56	C4 Ryd(3d)	0.000600193	2.366678169 Hartree
57	C4 Ryd(3d)	0.000481077	1.928585972 Hartree
58	C4 Ryd(3d)	0.000274277	1.791535459 Hartree
59	C4 Ryd(3d)	0.000900356	2.338621771 Hartree
60	C4 Ryd(3d)	0.000442270	2.254231509 Hartree
61	C5 Cor(1S)	1.999143336	-10.062089869 Hartree
62	C5 Val(2S)	0.978893295	-0.189192824 Hartree
63	C5 Ryd(3S)	0.000450437	1.176153504 Hartree
64	C5 Ryd(4S)	0.000030104	4.031740896 Hartree
65	C5 Val(2p)	1.161392103	-0.053184271 Hartree
66	C5 Ryd(3p)	0.004739901	1.006132701 Hartree
67	C5 Val(2p)	1.079061968	-0.043136173 Hartree
68	C5 Ryd(3p)	0.004320155	0.793852893 Hartree
69	C5 Val(2p)	0.992657103	-0.104194146 Hartree
70	C5 Ryd(3p)	0.000520261	0.623848704 Hartree
71	C5 Ryd(3d)	0.000815502	2.340318277 Hartree
72	C5 Ryd(3d)	0.000339486	1.821420687 Hartree
73	C5 Ryd(3d)	0.000513109	1.890962594 Hartree
74	C5 Ryd(3d)	0.000691158	2.355605494 Hartree
75	C5 Ryd(3d)	0.000449079	2.250752949 Hartree
76	C6 Cor(1S)	1.999016132	-10.058421002 Hartree
77	C6 Val(2S)	0.980857564	-0.191609426 Hartree
78	C6 Ryd(3S)	0.000587960	1.118875481 Hartree
79	C6 Ryd(4S)	0.000034418	4.098301819 Hartree
80	C6 Val(2p)	1.164465045	-0.061680796 Hartree
81	C6 Ryd(3p)	0.004408469	0.999003794 Hartree
82	C6 Val(2p)	1.094174424	-0.048238906 Hartree
83	C6 Ryd(3p)	0.004022552	0.823320691 Hartree
84	C6 Val(2p)	1.036015717	-0.106446835 Hartree
85	C6 Ryd(3p)	0.000623789	0.629322111 Hartree
86	C6 Ryd(3d)	0.000888706	2.352255116 Hartree
87	C6 Ryd(3d)	0.000409695	1.831582813 Hartree
88	C6 Ryd(3d)	0.000440257	1.890504787 Hartree
89	C6 Ryd(3d)	0.000560156	2.372960493 Hartree
90	C6 Ryd(3d)	0.000461518	2.279062328 Hartree
91	H7 Val(1S)	0.746273641	0.099117510 Hartree
92	H7 Ryd(2S)	0.001082423	0.577158384 Hartree
93	H8 Val(1S)	0.756579571	0.093784137 Hartree
94	H8 Ryd(2S)	0.000716271	0.563942713 Hartree
95	H9 Val(1S)	0.761006510	0.094823059 Hartree
96	H9 Ryd(2S)	0.000752837	0.567844677 Hartree
97	H10 Val(1S)	0.758971290	0.091999039 Hartree
98	H10 Ryd(2S)	0.000766355	0.563237105 Hartree
99	H11 Val(1S)	0.762591209	0.079817855 Hartree
100	H11 Ryd(2S)	0.000923542	0.573541149 Hartree
101	O12 Cor(1S)	1.999832784	-19.007056412 Hartree
102	O12 Val(2S)	1.716978647	-0.890427388 Hartree
103	O12 Ryd(3S)	0.000483268	1.702791422 Hartree
104	O12 Ryd(4S)	0.000036770	3.577359285 Hartree
105	O12 Val(2p)	1.664986117	-0.294108971 Hartree
106	O12 Ryd(3p)	0.000811357	1.262614440 Hartree
107	O12 Val(2p)	1.440570959	-0.279409268 Hartree
108	O12 Ryd(3p)	0.001166139	1.121656537 Hartree
109	O12 Val(2p)	1.905482470	-0.289126896 Hartree
110	O12 Ryd(3p)	0.000645669	0.957138955 Hartree
111	O12 Ryd(3d)	0.001143948	2.182543732 Hartree
112	O12 Ryd(3d)	0.001058620	1.772984835 Hartree
113	O12 Ryd(3d)	0.000427824	1.912069276 Hartree
114	O12 Ryd(3d)	0.001326774	2.411377470 Hartree
115	O12 Ryd(3d)	0.000875444	2.131754425 Hartree
116	H13 Val(1S)	0.502343068	0.052497004 Hartree
117	H13 Ryd(2S)	0.001310435	0.652333802 Hartree

Natural Hybrid Orbitals

Display Range		- / 117
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(37.48%)p1.67(62.48%)d0.00(0.04%)	0.998065814	-0.074551730 Hartree
2	BD(1)C2(C1) 2s(34.35%)p1.91(65.61%)d0.00(0.05%)	1.007803438	-0.081161991 Hartree
3	BD(2)C1(C2) 1s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.989209695	-0.112814386 Hartree
4	BD(2)C2(C1) 2s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.049231286	-0.110809743 Hartree
5	BD(1)C1(C6) 1s(39.41%)p1.54(60.55%)d0.00(0.04%)	1.003603672	-0.080790084 Hartree
6	BD(1)C6(C1) 6s(34.00%)p1.94(65.95%)d0.00(0.05%)	0.995737355	-0.077349494 Hartree
7	BD(1)C1(O12) 1s(22.92%)p3.35(76.90%)d0.01(0.17%)	0.676345682	-0.107944811 Hartree
8	BD(1)O12(C1) 12s(29.39%)p2.40(70.54%)d0.00(0.07%)	1.347239530	-0.435205400 Hartree
9	BD(1)C2(C3) 2s(35.53%)p1.81(64.43%)d0.00(0.04%)	1.004184608	-0.068325692 Hartree
10	BD(1)C3(C2) 3s(34.62%)p1.89(65.34%)d0.00(0.04%)	0.987476440	-0.063009072 Hartree
11	BD(1)C2(H11) 2s(30.07%)p2.32(69.88%)d0.00(0.05%)	1.229522538	-0.145014313 Hartree
12	BD(1)H11(C2) 11s(100.00%)	0.762590050	0.080484543 Hartree
13	BD(1)C3(C4) 3s(35.00%)p1.86(64.96%)d0.00(0.04%)	1.001352072	-0.064534412 Hartree
14	BD(1)C4(C3) 4s(34.82%)p1.87(65.14%)d0.00(0.04%)	0.995258626	-0.061486457 Hartree
15	BD(2)C3(C4) 3s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.992811695	-0.105060869 Hartree
16	BD(2)C4(C3) 4s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.024112643	-0.103017164 Hartree
17	BD(1)C3(H10) 3s(30.34%)p2.29(69.61%)d0.00(0.06%)	1.235254367	-0.141324838 Hartree
18	BD(1)H10(C3) 10s(100.00%)	0.758970150	0.092659136 Hartree
19	BD(1)C4(C5) 4s(34.83%)p1.87(65.13%)d0.00(0.04%)	0.996354337	-0.061716615 Hartree
20	BD(1)C5(C4) 5s(34.91%)p1.86(65.05%)d0.00(0.04%)	1.000766953	-0.064028288 Hartree
21	BD(1)C4(H9) 4s(30.31%)p2.30(69.63%)d0.00(0.06%)	1.233643296	-0.136482964 Hartree
22	BD(1)H9(C4) 9s(100.00%)	0.761005496	0.095445316 Hartree
23	BD(1)C5(C6) 5s(34.54%)p1.89(65.42%)d0.00(0.04%)	0.985881878	-0.062942297 Hartree
24	BD(1)C6(C5) 6s(35.66%)p1.80(64.31%)d0.00(0.04%)	1.001806689	-0.065841609 Hartree
25	BD(2)C5(C6) 5s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.993035449	-0.104829178 Hartree
26	BD(2)C6(C5) 6s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.036465762	-0.106863735 Hartree
27	BD(1)C5(H8) 5s(30.50%)p2.28(69.44%)d0.00(0.06%)	1.236642762	-0.141506851 Hartree
28	BD(1)H8(C5) 8s(100.00%)	0.756578569	0.094404261 Hartree
29	BD(1)C6(H7) 6s(30.30%)p2.30(69.65%)d0.00(0.05%)	1.245759137	-0.141730766 Hartree
30	BD(1)H7(C6) 7s(100.00%)	0.746271519	0.100034180 Hartree
31	BD(1)O12(H13) 12s(20.15%)p3.96(79.76%)d0.00(0.09%)	1.495369892	-0.433166541 Hartree
32	BD(1)H13(O12) 13s(100.00%)	0.502338247	0.054303882 Hartree
33	CR(1)C1 s(100.00%)p0.00(0.00%)	1.998630420	-10.139581580 Hartree
34	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999029302	-10.058753319 Hartree
35	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999150210	-10.061742848 Hartree
36	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999150911	-10.054812808 Hartree
37	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999146601	-10.062359341 Hartree
38	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999016508	-10.058920576 Hartree
39	CR(1)O12 s(100.00%)	1.999833130	-19.007267427 Hartree
40	LP(1)O12 s(50.44%)p0.98(49.52%)d0.00(0.04%)	1.984592494	-0.594569069 Hartree
41	LP(2)O12 s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.906873605	-0.290311498 Hartree
42	RY*(1)C1 s(0.26%)p99.99(97.05%)d10.29(2.69%)	0.006333421	0.951289662 Hartree
43	RY*(2)C1 s(1.92%)p45.92(88.19%)d5.15(9.89%)	0.004116022	1.069643636 Hartree
44	RY*(3)C1 s(0.00%)p1.00(11.62%)d7.60(88.38%)	0.001657368	1.736836840 Hartree
45	RY*(4)C1 s(45.87%)p0.00(0.18%)d1.18(53.95%)	0.000951240	1.846965536 Hartree
46	RY*(5)C1 s(0.00%)p1.00(0.03%)d99.99(99.97%)	0.000714561	1.900014829 Hartree
47	RY*(6)C1 s(13.57%)p0.96(13.00%)d5.41(73.42%)	0.000312508	1.936948772 Hartree
48	RY*(7)C1 s(38.32%)p0.03(1.27%)d1.58(60.41%)	0.000149082	1.851792029 Hartree
49	RY*(8)C1 s(0.00%)p1.00(88.40%)d0.13(11.60%)	0.000087873	0.803132403 Hartree
50	RY*(9)C1 s(68.38%)p0.00(0.14%)d0.46(31.48%)	0.000056125	3.656389873 Hartree
51	RY*(10)C1 s(31.87%)p0.01(0.23%)d2.13(67.90%)	0.000005511	2.735245578 Hartree
52	RY*(1)C2 s(0.35%)p99.99(93.57%)d17.27(6.07%)	0.003860301	1.227604735 Hartree
53	RY*(2)C2 s(0.11%)p99.99(98.54%)d12.56(1.35%)	0.002780003	0.725663303 Hartree
54	RY*(3)C2 s(0.00%)p1.00(0.09%)d99.99(99.91%)	0.000585169	1.926066453 Hartree
55	RY*(4)C2 s(0.00%)p1.00(90.77%)d0.10(9.23%)	0.000374730	0.706737450 Hartree
56	RY*(5)C2 s(84.28%)p0.00(0.16%)d0.18(15.56%)	0.000339277	1.224907512 Hartree
57	RY*(6)C2 s(10.47%)p0.05(0.54%)d8.50(88.99%)	0.000102891	2.190145476 Hartree
58	RY*(7)C2 s(52.88%)p0.04(2.13%)d0.85(44.98%)	0.000045349	3.322593312 Hartree
59	RY*(8)C2 s(48.06%)p0.09(4.14%)d0.99(47.80%)	0.000017259	3.023387902 Hartree
60	RY*(9)C2 s(0.00%)p1.00(9.18%)d9.89(90.82%)	0.000013691	1.710418590 Hartree
61	RY*(10)C2 s(3.90%)p0.26(1.00%)d24.40(95.10%)	0.000011848	2.302625766 Hartree
62	RY*(1)C3 s(0.46%)p99.99(92.58%)d14.97(6.95%)	0.004619086	1.246938460 Hartree
63	RY*(2)C3 s(0.04%)p99.99(98.39%)d44.45(1.58%)	0.002727867	0.711846965 Hartree
64	RY*(3)C3 s(0.00%)p1.00(0.36%)d99.99(99.64%)	0.000686155	1.920260877 Hartree
65	RY*(4)C3 s(0.00%)p1.00(88.36%)d0.13(11.64%)	0.000324931	0.732441118 Hartree
66	RY*(5)C3 s(96.96%)p0.00(0.11%)d0.03(2.93%)	0.000203325	1.061848689 Hartree
67	RY*(6)C3 s(0.49%)p3.31(1.61%)d99.99(97.90%)	0.000086709	2.322981707 Hartree
68	RY*(7)C3 s(52.16%)p0.01(0.57%)d0.91(47.27%)	0.000042102	3.373211300 Hartree
69	RY*(8)C3 s(15.72%)p0.41(6.46%)d4.95(77.81%)	0.000018792	2.351905058 Hartree
70	RY*(9)C3 s(0.00%)p1.00(11.32%)d7.83(88.68%)	0.000003882	1.682587396 Hartree
71	RY*(10)C3 s(34.22%)p0.01(0.37%)d1.91(65.41%)	0.000007408	2.863396489 Hartree
72	RY*(1)C4 s(0.42%)p99.99(92.34%)d17.27(7.24%)	0.004529730	1.253470986 Hartree
73	RY*(2)C4 s(0.00%)p1.00(98.31%)d0.02(1.69%)	0.002555923	0.715030184 Hartree
74	RY*(3)C4 s(0.00%)p1.00(9.51%)d9.52(90.49%)	0.000573577	1.800484747 Hartree
75	RY*(4)C4 s(0.00%)p1.00(80.88%)d0.24(19.12%)	0.000478099	0.842308593 Hartree
76	RY*(5)C4 s(94.66%)p0.00(0.05%)d0.06(5.29%)	0.000163613	1.081478581 Hartree
77	RY*(6)C4 s(0.06%)p30.61(1.73%)d99.99(98.21%)	0.000088995	2.330923610 Hartree
78	RY*(7)C4 s(57.15%)p0.00(0.11%)d0.75(42.74%)	0.000041280	3.454341482 Hartree
79	RY*(8)C4 s(0.00%)p1.00(9.65%)d9.36(90.35%)	0.000000645	1.705073995 Hartree
80	RY*(9)C4 s(11.11%)p0.64(7.07%)d7.37(81.82%)	0.000010481	2.217106303 Hartree
81	RY*(10)C4 s(36.64%)p0.01(0.49%)d1.72(62.87%)	0.000004775	2.902323602 Hartree
82	RY*(1)C5 s(0.34%)p99.99(92.68%)d20.52(6.98%)	0.004517301	1.247144967 Hartree
83	RY*(2)C5 s(0.01%)p1.00(98.45%)d0.02(1.54%)	0.002687241	0.711706054 Hartree
84	RY*(3)C5 s(0.00%)p1.00(0.02%)d99.99(99.98%)	0.000689817	1.925007089 Hartree
85	RY*(4)C5 s(0.00%)p1.00(87.44%)d0.14(12.56%)	0.000302706	0.742098870 Hartree
86	RY*(5)C5 s(94.13%)p0.00(0.05%)d0.06(5.82%)	0.000190091	1.096246957 Hartree
87	RY*(6)C5 s(0.58%)p2.63(1.53%)d99.99(97.89%)	0.000092954	2.339349704 Hartree
88	RY*(7)C5 s(57.73%)p0.01(0.56%)d0.72(41.71%)	0.000041984	3.482644207 Hartree
89	RY*(8)C5 s(10.45%)p0.65(6.81%)d7.92(82.73%)	0.000012922	2.143747375 Hartree
90	RY*(9)C5 s(0.00%)p1.00(12.58%)d6.95(87.42%)	0.000001986	1.669761058 Hartree
91	RY*(10)C5 s(36.79%)p0.00(0.02%)d1.72(63.19%)	0.000006351	2.916951088 Hartree
92	RY*(1)C6 s(0.83%)p99.99(92.16%)d8.49(7.02%)	0.004195241	1.257080174 Hartree
93	RY*(2)C6 s(0.17%)p99.99(98.29%)d9.03(1.54%)	0.002593297	0.728365969 Hartree
94	RY*(3)C6 s(0.00%)p1.00(2.40%)d40.71(97.60%)	0.000576180	1.898203420 Hartree
95	RY*(4)C6 s(0.00%)p1.00(91.90%)d0.09(8.10%)	0.000424882	0.705787002 Hartree
96	RY*(5)C6 s(94.73%)p0.00(0.37%)d0.05(4.90%)	0.000220231	1.091726366 Hartree
97	RY*(6)C6 s(2.80%)p0.69(1.94%)d34.04(95.26%)	0.000079915	2.355328772 Hartree
98	RY*(7)C6 s(42.45%)p0.02(1.05%)d1.33(56.50%)	0.000043577	3.218806306 Hartree
99	RY*(8)C6 s(18.62%)p0.33(6.22%)d4.04(75.16%)	0.000015183	2.353151045 Hartree
100	RY*(9)C6 s(0.00%)p1.00(5.74%)d16.42(94.26%)	0.000022634	1.747836189 Hartree
101	RY*(10)C6 s(40.44%)p0.00(0.06%)d1.47(59.49%)	0.000009810	3.023213405 Hartree
102	RY*(1)H7 s(100.00%)	0.001084546	0.576241714 Hartree
103	RY*(1)H8 s(100.00%)	0.000717273	0.563322589 Hartree
104	RY*(1)H9 s(100.00%)	0.000753851	0.567222420 Hartree
105	RY*(1)H10 s(100.00%)	0.000767495	0.562577009 Hartree
106	RY*(1)H11 s(100.00%)	0.000924701	0.572874460 Hartree
107	RY*(1)O12 s(5.10%)p16.25(82.87%)d2.36(12.03%)	0.000977159	1.258334062 Hartree
108	RY*(2)O12 s(0.00%)p1.00(85.07%)d0.18(14.93%)	0.000729581	1.059101159 Hartree
109	RY*(3)O12 s(91.61%)p0.06(5.75%)d0.03(2.64%)	0.000117668	1.850908855 Hartree
110	RY*(4)O12 s(0.05%)p99.99(77.81%)d99.99(22.14%)	0.000044170	1.558321466 Hartree
111	RY*(5)O12 s(74.76%)p0.05(3.86%)d0.29(21.38%)	0.000013617	2.997540252 Hartree
112	RY*(6)O12 s(2.14%)p7.98(17.06%)d37.77(80.80%)	0.000007798	1.999317213 Hartree
113	RY*(7)O12 s(0.00%)p1.00(0.23%)d99.99(99.77%)	0.000007646	1.774574451 Hartree
114	RY*(8)O12 s(0.00%)p1.00(14.78%)d5.77(85.22%)	0.000003751	1.809702059 Hartree
115	RY*(9)O12 s(25.23%)p0.27(6.81%)d2.69(67.96%)	0.000010249	2.647239873 Hartree
116	RY*(10)O12 s(1.14%)p5.29(6.02%)d81.56(92.84%)	0.000006500	2.077641990 Hartree
117	RY*(1)H13 s(100.00%)	0.001315256	0.650526924 Hartree

Natural Bond Orbitals

Display Range		- / 117
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	1835, 1836	1.984200254	-0.689303562 Hartree
2	BD(2)C1-C2	1837, 1838	1.657872818	-0.246688580 Hartree
3	BD(1)C1-C6	1839, 1840	1.980626935	-0.690442788 Hartree
4	BD(1)C1-O12	1841, 1842	1.993588628	-0.763871852 Hartree
5	BD(1)C2-C3	1843, 1844	1.977550997	-0.673421442 Hartree
6	BD(1)C2-H11	1845, 1846	1.981423494	-0.525005631 Hartree
7	BD(1)C3-C4	1847, 1848	1.983306602	-0.670204286 Hartree
8	BD(2)C3-C4	1849, 1850	1.672420372	-0.237307047 Hartree
9	BD(1)C3-H10	1851, 1852	1.984000754	-0.521147808 Hartree
10	BD(1)C4-C5	1853, 1854	1.983595862	-0.670017745 Hartree
11	BD(1)C4-H9	1855, 1856	1.984235567	-0.516415253 Hartree
12	BD(1)C5-C6	1857, 1858	1.976161090	-0.672421641 Hartree
13	BD(2)C5-C6	1859, 1860	1.687243158	-0.239670358 Hartree
14	BD(1)C5-H8	1861, 1862	1.983382851	-0.520840418 Hartree
15	BD(1)C6-H7	1863, 1864	1.981324348	-0.515822283 Hartree
16	BD(1)O12-H13	1865, 1866	1.991534174	-0.670989158 Hartree
17	CR(1)C1	1867	1.998630420	-10.139581580 Hartree
18	CR(1)C2	1868	1.999029302	-10.058753319 Hartree
19	CR(1)C3	1869	1.999150210	-10.061742848 Hartree
20	CR(1)C4	1870	1.999150911	-10.054812808 Hartree
21	CR(1)C5	1871	1.999146601	-10.062359341 Hartree
22	CR(1)C6	1872	1.999016508	-10.058920576 Hartree
23	CR(1)O12	1873	1.999833130	-19.007267427 Hartree
24	LP(1)O12	1874	1.984592494	-0.594569069 Hartree
25	LP(2)O12	1875	1.906873605	-0.290311498 Hartree
26	RY*(1)C1	1876	0.006333421	0.951289662 Hartree
27	RY*(2)C1	1877	0.004116022	1.069643636 Hartree
28	RY*(3)C1	1878	0.001657368	1.736836840 Hartree
29	RY*(4)C1	1879	0.000951240	1.846965536 Hartree
30	RY*(5)C1	1880	0.000714561	1.900014829 Hartree
31	RY*(6)C1	1881	0.000312508	1.936948772 Hartree
32	RY*(7)C1	1882	0.000149082	1.851792029 Hartree
33	RY*(8)C1	1883	0.000087873	0.803132403 Hartree
34	RY*(9)C1	1884	0.000056125	3.656389873 Hartree
35	RY*(10)C1	1885	0.000005511	2.735245578 Hartree
36	RY*(1)C2	1886	0.003860301	1.227604735 Hartree
37	RY*(2)C2	1887	0.002780003	0.725663303 Hartree
38	RY*(3)C2	1888	0.000585169	1.926066453 Hartree
39	RY*(4)C2	1889	0.000374730	0.706737450 Hartree
40	RY*(5)C2	1890	0.000339277	1.224907512 Hartree
41	RY*(6)C2	1891	0.000102891	2.190145476 Hartree
42	RY*(7)C2	1892	0.000045349	3.322593312 Hartree
43	RY*(8)C2	1893	0.000017259	3.023387902 Hartree
44	RY*(9)C2	1894	0.000013691	1.710418590 Hartree
45	RY*(10)C2	1895	0.000011848	2.302625766 Hartree
46	RY*(1)C3	1896	0.004619086	1.246938460 Hartree
47	RY*(2)C3	1897	0.002727867	0.711846965 Hartree
48	RY*(3)C3	1898	0.000686155	1.920260877 Hartree
49	RY*(4)C3	1899	0.000324931	0.732441118 Hartree
50	RY*(5)C3	1900	0.000203325	1.061848689 Hartree
51	RY*(6)C3	1901	0.000086709	2.322981707 Hartree
52	RY*(7)C3	1902	0.000042102	3.373211300 Hartree
53	RY*(8)C3	1903	0.000018792	2.351905058 Hartree
54	RY*(9)C3	1904	0.000003882	1.682587396 Hartree
55	RY*(10)C3	1905	0.000007408	2.863396489 Hartree
56	RY*(1)C4	1906	0.004529730	1.253470986 Hartree
57	RY*(2)C4	1907	0.002555923	0.715030184 Hartree
58	RY*(3)C4	1908	0.000573577	1.800484747 Hartree
59	RY*(4)C4	1909	0.000478099	0.842308593 Hartree
60	RY*(5)C4	1910	0.000163613	1.081478581 Hartree
61	RY*(6)C4	1911	0.000088995	2.330923610 Hartree
62	RY*(7)C4	1912	0.000041280	3.454341482 Hartree
63	RY*(8)C4	1913	0.000000645	1.705073995 Hartree
64	RY*(9)C4	1914	0.000010481	2.217106303 Hartree
65	RY*(10)C4	1915	0.000004775	2.902323602 Hartree
66	RY*(1)C5	1916	0.004517301	1.247144967 Hartree
67	RY*(2)C5	1917	0.002687241	0.711706054 Hartree
68	RY*(3)C5	1918	0.000689817	1.925007089 Hartree
69	RY*(4)C5	1919	0.000302706	0.742098870 Hartree
70	RY*(5)C5	1920	0.000190091	1.096246957 Hartree
71	RY*(6)C5	1921	0.000092954	2.339349704 Hartree
72	RY*(7)C5	1922	0.000041984	3.482644207 Hartree
73	RY*(8)C5	1923	0.000012922	2.143747375 Hartree
74	RY*(9)C5	1924	0.000001986	1.669761058 Hartree
75	RY*(10)C5	1925	0.000006351	2.916951088 Hartree
76	RY*(1)C6	1926	0.004195241	1.257080174 Hartree
77	RY*(2)C6	1927	0.002593297	0.728365969 Hartree
78	RY*(3)C6	1928	0.000576180	1.898203420 Hartree
79	RY*(4)C6	1929	0.000424882	0.705787002 Hartree
80	RY*(5)C6	1930	0.000220231	1.091726366 Hartree
81	RY*(6)C6	1931	0.000079915	2.355328772 Hartree
82	RY*(7)C6	1932	0.000043577	3.218806306 Hartree
83	RY*(8)C6	1933	0.000015183	2.353151045 Hartree
84	RY*(9)C6	1934	0.000022634	1.747836189 Hartree
85	RY*(10)C6	1935	0.000009810	3.023213405 Hartree
86	RY*(1)H7	1936	0.001084546	0.576241714 Hartree
87	RY*(1)H8	1937	0.000717273	0.563322589 Hartree
88	RY*(1)H9	1938	0.000753851	0.567222420 Hartree
89	RY*(1)H10	1939	0.000767495	0.562577009 Hartree
90	RY*(1)H11	1940	0.000924701	0.572874460 Hartree
91	RY*(1)O12	1941	0.000977159	1.258334062 Hartree
92	RY*(2)O12	1942	0.000729581	1.059101159 Hartree
93	RY*(3)O12	1943	0.000117668	1.850908855 Hartree
94	RY*(4)O12	1944	0.000044170	1.558321466 Hartree
95	RY*(5)O12	1945	0.000013617	2.997540252 Hartree
96	RY*(6)O12	1946	0.000007798	1.999317213 Hartree
97	RY*(7)O12	1947	0.000007646	1.774574451 Hartree
98	RY*(8)O12	1948	0.000003751	1.809702059 Hartree
99	RY*(9)O12	1949	0.000010249	2.647239873 Hartree
100	RY*(10)O12	1950	0.000006500	2.077641990 Hartree
101	RY*(1)H13	1951	0.001315256	0.650526924 Hartree
102	BD*(1)C1-C2		0.021668998	0.533589841 Hartree
103	BD*(2)C1-C2		0.380568163	0.023064452 Hartree
104	BD*(1)C1-C6		0.018714091	0.532303210 Hartree
105	BD*(1)C1-O12		0.029996583	0.220721642 Hartree
106	BD*(1)C2-C3		0.014110051	0.542086678 Hartree
107	BD*(1)C2-H11		0.010689094	0.460475861 Hartree
108	BD*(1)C3-C4		0.013304095	0.544183417 Hartree
109	BD*(2)C3-C4		0.344503966	0.029229013 Hartree
110	BD*(1)C3-H10		0.010223763	0.472482106 Hartree
111	BD*(1)C4-C5		0.013525427	0.544272842 Hartree
112	BD*(1)C4-H9		0.010413225	0.475377605 Hartree
113	BD*(1)C5-C6		0.011527476	0.543637735 Hartree
114	BD*(2)C5-C6		0.342258053	0.027977445 Hartree
115	BD*(1)C5-H8		0.009838480	0.473737827 Hartree
116	BD*(1)C6-H7		0.010706307	0.474125697 Hartree
117	BD*(1)O12-H13		0.006173965	0.292126499 Hartree

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