WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C5H9FO
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-371.010693019 Hartree
Dipole Moment	2.9067 Debye
Server	batch (155397)
CPU time	70.5 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.310384
2	C	0.426765
3	O	-0.465660
4	C	-0.042218
5	C	-0.271206
6	C	-0.285760
7	H	0.147866
8	H	0.135852
9	H	0.149261
10	H	0.138413
11	H	0.124520
12	H	0.155677
13	H	0.099096
14	F	-0.304833
15	H	0.155800
16	H	0.146812

Molecular Orbitals

Display Range		- / 123
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-24.67511 Hartree
2	-	2	-19.15412 Hartree
3	-	2	-10.30483 Hartree
4	-	2	-10.23893 Hartree
5	-	2	-10.19549 Hartree
6	-	2	-10.19126 Hartree
7	-	2	-10.18787 Hartree
8	-	2	-1.19207 Hartree
9	-	2	-1.03990 Hartree
10	-	2	-0.80662 Hartree
11	-	2	-0.76273 Hartree
12	-	2	-0.65369 Hartree
13	-	2	-0.63976 Hartree
14	-	2	-0.57915 Hartree
15	-	2	-0.51597 Hartree
16	-	2	-0.50523 Hartree
17	-	2	-0.48165 Hartree
18	-	2	-0.45958 Hartree
19	-	2	-0.44122 Hartree
20	-	2	-0.42781 Hartree
21	-	2	-0.39265 Hartree
22	-	2	-0.38359 Hartree
23	-	2	-0.36584 Hartree
24	-	2	-0.34808 Hartree
25	-	2	-0.34455 Hartree
26	-	2	-0.33677 Hartree
27	-	2	-0.31545 Hartree
28	-	2	-0.25701 Hartree
29	-	0	0.08249 Hartree
30	-	0	0.10109 Hartree
31	-	0	0.12768 Hartree
32	-	0	0.13429 Hartree
33	-	0	0.14391 Hartree
34	-	0	0.15051 Hartree
35	-	0	0.16528 Hartree
36	-	0	0.16680 Hartree
37	-	0	0.17186 Hartree
38	-	0	0.18414 Hartree
39	-	0	0.19378 Hartree
40	-	0	0.22608 Hartree
41	-	0	0.24228 Hartree
42	-	0	0.26340 Hartree
43	-	0	0.26945 Hartree
44	-	0	0.29840 Hartree
45	-	0	0.49965 Hartree
46	-	0	0.52081 Hartree
47	-	0	0.53341 Hartree
48	-	0	0.54355 Hartree
49	-	0	0.56220 Hartree
50	-	0	0.56903 Hartree
51	-	0	0.59479 Hartree
52	-	0	0.60405 Hartree
53	-	0	0.63713 Hartree
54	-	0	0.65564 Hartree
55	-	0	0.68724 Hartree
56	-	0	0.72116 Hartree
57	-	0	0.75643 Hartree
58	-	0	0.80707 Hartree
59	-	0	0.83353 Hartree
60	-	0	0.83958 Hartree
61	-	0	0.85264 Hartree
62	-	0	0.87521 Hartree
63	-	0	0.87757 Hartree
64	-	0	0.89295 Hartree
65	-	0	0.93505 Hartree
66	-	0	0.93900 Hartree
67	-	0	0.94525 Hartree
68	-	0	0.95960 Hartree
69	-	0	0.98733 Hartree
70	-	0	1.07218 Hartree
71	-	0	1.12740 Hartree
72	-	0	1.18744 Hartree
73	-	0	1.23783 Hartree
74	-	0	1.28841 Hartree
75	-	0	1.32533 Hartree
76	-	0	1.35962 Hartree
77	-	0	1.38703 Hartree
78	-	0	1.39637 Hartree
79	-	0	1.42710 Hartree
80	-	0	1.46870 Hartree
81	-	0	1.55557 Hartree
82	-	0	1.60558 Hartree
83	-	0	1.68084 Hartree
84	-	0	1.70206 Hartree
85	-	0	1.72477 Hartree
86	-	0	1.76673 Hartree
87	-	0	1.82815 Hartree
88	-	0	1.85330 Hartree
89	-	0	1.88117 Hartree
90	-	0	1.90780 Hartree
91	-	0	1.92765 Hartree
92	-	0	1.95939 Hartree
93	-	0	1.98244 Hartree
94	-	0	1.99471 Hartree
95	-	0	2.02203 Hartree
96	-	0	2.06294 Hartree
97	-	0	2.08542 Hartree
98	-	0	2.10308 Hartree
99	-	0	2.14683 Hartree
100	-	0	2.16089 Hartree
101	-	0	2.19524 Hartree
102	-	0	2.27695 Hartree
103	-	0	2.32745 Hartree
104	-	0	2.35734 Hartree
105	-	0	2.41176 Hartree
106	-	0	2.41496 Hartree
107	-	0	2.42714 Hartree
108	-	0	2.47512 Hartree
109	-	0	2.57933 Hartree
110	-	0	2.65154 Hartree
111	-	0	2.67755 Hartree
112	-	0	2.73087 Hartree
113	-	0	2.77391 Hartree
114	-	0	2.79104 Hartree
115	-	0	2.98189 Hartree
116	-	0	3.07765 Hartree
117	-	0	3.96542 Hartree
118	-	0	4.15327 Hartree
119	-	0	4.21626 Hartree
120	-	0	4.40943 Hartree
121	-	0	4.50996 Hartree
122	-	0	4.56681 Hartree
123	-	0	4.67535 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.52827
2	C	0.52258
3	O	-0.59664
4	C	-0.11392
5	C	-0.49502
6	C	-0.46940
7	H	0.24902
8	H	0.22844
9	H	0.23734
10	H	0.24401
11	H	0.19610
12	H	0.23712
13	H	0.17316
14	F	-0.37679
15	H	0.24438
16	H	0.24787

Natural Atomic Orbitals

Display Range		- / 123
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997098	-10.187842977 Hartree
2	C1 Val(2s)	1.062712473	-0.179051470 Hartree
3	C1 Ryd(3s)	0.000628157	1.475875632 Hartree
4	C1 Ryd(4s)	0.000042270	4.274320775 Hartree
5	C1 Val(2p)	1.073133891	-0.061370720 Hartree
6	C1 Ryd(3p)	0.003696361	0.659705095 Hartree
7	C1 Val(2p)	1.149499596	-0.080106337 Hartree
8	C1 Ryd(3p)	0.002814324	0.717236103 Hartree
9	C1 Val(2p)	1.228981540	-0.088283935 Hartree
10	C1 Ryd(3p)	0.002481419	0.793334821 Hartree
11	C1 Ryd(3d)	0.000963680	2.125698073 Hartree
12	C1 Ryd(3d)	0.000512425	1.976502416 Hartree
13	C1 Ryd(3d)	0.000646787	2.008216761 Hartree
14	C1 Ryd(3d)	0.000732054	2.159395380 Hartree
15	C1 Ryd(3d)	0.001422950	2.189224277 Hartree
16	C2 Cor(1s)	1.999996656	-10.304803233 Hartree
17	C2 Val(2s)	0.933074060	-0.179619036 Hartree
18	C2 Ryd(3s)	0.004629466	1.333073299 Hartree
19	C2 Ryd(4s)	0.000145593	4.311221757 Hartree
20	C2 Val(2p)	0.617551448	-0.041452346 Hartree
21	C2 Ryd(3p)	0.008611348	0.726846850 Hartree
22	C2 Val(2p)	0.829990438	-0.038711137 Hartree
23	C2 Ryd(3p)	0.006556430	0.619753513 Hartree
24	C2 Val(2p)	1.061965534	-0.085184281 Hartree
25	C2 Ryd(3p)	0.004389981	0.796576553 Hartree
26	C2 Ryd(3d)	0.002341964	2.226743195 Hartree
27	C2 Ryd(3d)	0.001764786	2.102308161 Hartree
28	C2 Ryd(3d)	0.001255340	2.095517051 Hartree
29	C2 Ryd(3d)	0.002339317	2.260610428 Hartree
30	C2 Ryd(3d)	0.002811814	2.216252671 Hartree
31	O3 Cor(1s)	1.999998914	-19.154093152 Hartree
32	O3 Val(2s)	1.627839495	-0.698542764 Hartree
33	O3 Ryd(3s)	0.001015582	1.788200233 Hartree
34	O3 Ryd(4s)	0.000053257	3.838936071 Hartree
35	O3 Val(2p)	1.464372795	-0.266886782 Hartree
36	O3 Ryd(3p)	0.001275776	1.329383520 Hartree
37	O3 Val(2p)	1.658592212	-0.286996545 Hartree
38	O3 Ryd(3p)	0.001928944	1.239485677 Hartree
39	O3 Val(2p)	1.830380239	-0.291491031 Hartree
40	O3 Ryd(3p)	0.002232380	1.173946667 Hartree
41	O3 Ryd(3d)	0.001525071	2.156485535 Hartree
42	O3 Ryd(3d)	0.001400603	2.102503694 Hartree
43	O3 Ryd(3d)	0.002193030	2.086739351 Hartree
44	O3 Ryd(3d)	0.002042207	2.316730239 Hartree
45	O3 Ryd(3d)	0.001785521	2.031136545 Hartree
46	C4 Cor(1s)	1.999996770	-10.238902909 Hartree
47	C4 Val(2s)	1.029782228	-0.185371677 Hartree
48	C4 Ryd(3s)	0.001454062	1.323728147 Hartree
49	C4 Ryd(4s)	0.000057472	4.313491035 Hartree
50	C4 Val(2p)	0.747811195	-0.038952229 Hartree
51	C4 Ryd(3p)	0.004200209	0.628254859 Hartree
52	C4 Val(2p)	1.147565765	-0.079765881 Hartree
53	C4 Ryd(3p)	0.003420729	0.722167283 Hartree
54	C4 Val(2p)	1.170054578	-0.088081073 Hartree
55	C4 Ryd(3p)	0.002711662	0.741134310 Hartree
56	C4 Ryd(3d)	0.001366332	2.141817365 Hartree
57	C4 Ryd(3d)	0.001195019	2.011744362 Hartree
58	C4 Ryd(3d)	0.000668349	2.023561549 Hartree
59	C4 Ryd(3d)	0.001680669	2.163718365 Hartree
60	C4 Ryd(3d)	0.001950822	2.180001496 Hartree
61	C5 Cor(1s)	1.999997111	-10.191237394 Hartree
62	C5 Val(2s)	1.052494599	-0.176044875 Hartree
63	C5 Ryd(3s)	0.000656899	1.457478731 Hartree
64	C5 Ryd(4s)	0.000039291	4.269225094 Hartree
65	C5 Val(2p)	1.175904781	-0.079658004 Hartree
66	C5 Ryd(3p)	0.003072548	0.747346506 Hartree
67	C5 Val(2p)	1.041019587	-0.056753264 Hartree
68	C5 Ryd(3p)	0.001405704	0.614518233 Hartree
69	C5 Val(2p)	1.214269354	-0.084038841 Hartree
70	C5 Ryd(3p)	0.002064191	0.751148089 Hartree
71	C5 Ryd(3d)	0.000670876	2.142019736 Hartree
72	C5 Ryd(3d)	0.000539296	1.988019049 Hartree
73	C5 Ryd(3d)	0.000424795	1.977005448 Hartree
74	C5 Ryd(3d)	0.000922340	2.113853274 Hartree
75	C5 Ryd(3d)	0.001539152	2.193750456 Hartree
76	C6 Cor(1s)	1.999997123	-10.195459247 Hartree
77	C6 Val(2s)	1.043612492	-0.173109385 Hartree
78	C6 Ryd(3s)	0.000572123	1.449939452 Hartree
79	C6 Ryd(4s)	0.000037857	4.274940927 Hartree
80	C6 Val(2p)	1.062990368	-0.060481491 Hartree
81	C6 Ryd(3p)	0.001764994	0.651371873 Hartree
82	C6 Val(2p)	1.137528817	-0.072261338 Hartree
83	C6 Ryd(3p)	0.002805698	0.713531219 Hartree
84	C6 Val(2p)	1.213442259	-0.085440206 Hartree
85	C6 Ryd(3p)	0.002536811	0.766503924 Hartree
86	C6 Ryd(3d)	0.000864929	2.095537014 Hartree
87	C6 Ryd(3d)	0.000388953	1.960808020 Hartree
88	C6 Ryd(3d)	0.000544614	2.007731139 Hartree
89	C6 Ryd(3d)	0.000783646	2.170322249 Hartree
90	C6 Ryd(3d)	0.001528300	2.184828913 Hartree
91	H7 Val(1s)	0.749929840	0.106108462 Hartree
92	H7 Ryd(2s)	0.001047463	0.642989009 Hartree
93	H8 Val(1s)	0.769592778	0.088231879 Hartree
94	H8 Ryd(2s)	0.001964916	0.666325674 Hartree
95	H9 Val(1s)	0.760509602	0.098366699 Hartree
96	H9 Ryd(2s)	0.002150745	0.665437632 Hartree
97	H10 Val(1s)	0.754676219	0.095423890 Hartree
98	H10 Ryd(2s)	0.001311947	0.647708957 Hartree
99	H11 Val(1s)	0.801204320	0.068794376 Hartree
100	H11 Ryd(2s)	0.002697635	0.667200160 Hartree
101	H12 Val(1s)	0.761910619	0.103158150 Hartree
102	H12 Ryd(2s)	0.000973658	0.613966487 Hartree
103	H13 Val(1s)	0.823685455	0.060911674 Hartree
104	H13 Ryd(2s)	0.003151385	0.647894121 Hartree
105	F14 Cor(1s)	1.999999339	-24.675073348 Hartree
106	F14 Val(2s)	1.839954420	-1.004124466 Hartree
107	F14 Ryd(3s)	0.000345016	2.240199662 Hartree
108	F14 Ryd(4s)	0.000008208	3.736795659 Hartree
109	F14 Val(2p)	1.657319871	-0.382761543 Hartree
110	F14 Ryd(3p)	0.000142537	1.833356117 Hartree
111	F14 Val(2p)	1.950369043	-0.374315145 Hartree
112	F14 Ryd(3p)	0.000488024	1.390970562 Hartree
113	F14 Val(2p)	1.922060076	-0.376019121 Hartree
114	F14 Ryd(3p)	0.000555366	1.483181235 Hartree
115	F14 Ryd(3d)	0.001308381	2.042928740 Hartree
116	F14 Ryd(3d)	0.001584500	2.192099248 Hartree
117	F14 Ryd(3d)	0.000199626	1.922415042 Hartree
118	F14 Ryd(3d)	0.001712415	2.320383660 Hartree
119	F14 Ryd(3d)	0.000739451	2.020011662 Hartree
120	H15 Val(1s)	0.752704824	0.100031622 Hartree
121	H15 Ryd(2s)	0.002915371	0.673480732 Hartree
122	H16 Val(1s)	0.750598648	0.100461165 Hartree
123	H16 Ryd(2s)	0.001527708	0.651380768 Hartree

Natural Hybrid Orbitals

Display Range		- / 123
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997098	-10.187842977 Hartree
2	CR(1)C2 s(100.00%)	1.999996656	-10.304803233 Hartree
3	CR(1)O3 s(100.00%)	1.999998914	-19.154093152 Hartree
4	CR(1)C4 s(100.00%)	1.999996770	-10.238902909 Hartree
5	CR(1)C5 s(100.00%)	1.999997111	-10.191237394 Hartree
6	CR(1)C6 s(100.00%)	1.999997123	-10.195459247 Hartree
7	CR(1)F14 s(100.00%)	1.999999339	-24.675073348 Hartree
8	LP(1)O3 s(45.17%)p1.21(54.75%)d0.00(0.08%)	1.951443479	-0.487967719 Hartree
9	LP(2)O3 s(0.00%)p1.00(99.89%)d0.00(0.11%)	1.921189038	-0.289906777 Hartree
10	LP(1)F14 s(71.03%)p0.41(28.96%)d0.00(0.01%)	1.990618421	-0.838200192 Hartree
11	LP(2)F14 s(0.04%)p99.99(99.89%)d1.72(0.07%)	1.967345200	-0.376974001 Hartree
12	LP(3)F14 s(0.00%)p1.00(99.92%)d0.00(0.08%)	1.946353447	-0.375018662 Hartree
13	BD(1)C1(C2) 1s(25.88%)p2.86(74.05%)d0.00(0.07%)	1.038837166	-0.087125926 Hartree
14	BD(1)C2(C1) 2s(32.00%)p2.12(67.93%)d0.00(0.07%)	0.991908187	-0.086346963 Hartree
15	BD(1)C1(C6) 1s(27.19%)p2.68(72.76%)d0.00(0.05%)	1.001126556	-0.068633290 Hartree
16	BD(1)C6(C1) 6s(26.57%)p2.76(73.38%)d0.00(0.05%)	0.992898677	-0.071141545 Hartree
17	BD(1)C1(H15) 1s(23.02%)p3.34(76.90%)d0.00(0.08%)	1.240732090	-0.118109266 Hartree
18	BD(1)H15(C1) 15s(100.00%)	0.752690869	0.102571941 Hartree
19	BD(1)C1(H16) 1s(23.87%)p3.19(76.04%)d0.00(0.08%)	1.239225826	-0.117713284 Hartree
20	BD(1)H16(C1) 16s(100.00%)	0.750595604	0.101643165 Hartree
21	BD(1)C2(O3) 2s(21.79%)p3.58(77.97%)d0.01(0.23%)	0.675095094	-0.027740932 Hartree
22	BD(1)O3(C2) 3s(27.89%)p2.58(71.94%)d0.01(0.17%)	1.369228839	-0.388958734 Hartree
23	BD(1)C2(H13) 2s(27.89%)p2.58(71.99%)d0.00(0.12%)	1.212036680	-0.146337373 Hartree
24	BD(1)H13(C2) 13s(100.00%)	0.823599273	0.066556835 Hartree
25	BD(1)C2(F14) 2s(18.33%)p4.44(81.41%)d0.01(0.26%)	0.571871475	-0.049550408 Hartree
26	BD(1)F14(C2) 14s(28.92%)p2.45(70.92%)d0.01(0.16%)	1.470872946	-0.548173086 Hartree
27	BD(1)O3(C4) 3s(26.90%)p2.71(72.94%)d0.01(0.16%)	1.348932628	-0.374280851 Hartree
28	BD(1)C4(O3) 4s(19.66%)p4.07(80.12%)d0.01(0.22%)	0.655660049	-0.030835297 Hartree
29	BD(1)C4(C5) 4s(29.76%)p2.36(70.18%)d0.00(0.06%)	0.995407270	-0.076989563 Hartree
30	BD(1)C5(C4) 5s(26.21%)p2.81(73.73%)d0.00(0.06%)	1.019447237	-0.077255989 Hartree
31	BD(1)C4(H11) 4s(25.07%)p2.99(74.83%)d0.00(0.10%)	1.217135279	-0.132032180 Hartree
32	BD(1)H11(C4) 11s(100.00%)	0.801164907	0.072778578 Hartree
33	BD(1)C4(H12) 4s(25.49%)p2.92(74.41%)d0.00(0.10%)	1.235994341	-0.124528989 Hartree
34	BD(1)H12(C4) 12s(100.00%)	0.761906965	0.104435834 Hartree
35	BD(1)C5(C6) 5s(27.06%)p2.69(72.89%)d0.00(0.05%)	0.999963375	-0.068944352 Hartree
36	BD(1)C6(C5) 6s(26.89%)p2.72(73.05%)d0.00(0.05%)	0.998543860	-0.070055526 Hartree
37	BD(1)C5(H9) 5s(23.09%)p3.33(76.82%)d0.00(0.09%)	1.235482564	-0.116497926 Hartree
38	BD(1)H9(C5) 9s(100.00%)	0.760500123	0.100445274 Hartree
39	BD(1)C5(H10) 5s(23.61%)p3.23(76.30%)d0.00(0.09%)	1.233862418	-0.117110253 Hartree
40	BD(1)H10(C5) 10s(100.00%)	0.754673884	0.096453483 Hartree
41	BD(1)C6(H7) 6s(23.86%)p3.19(76.05%)d0.00(0.08%)	1.243413914	-0.116333821 Hartree
42	BD(1)H7(C6) 7s(100.00%)	0.749927960	0.107043359 Hartree
43	BD(1)C6(H8) 6s(22.61%)p3.42(77.30%)d0.00(0.09%)	1.228231387	-0.118022118 Hartree
44	BD(1)H8(C6) 8s(100.00%)	0.769583917	0.090211349 Hartree
45	RY(1)C1 s(3.42%)p27.10(92.55%)d1.18(4.04%)	0.003691993	0.978913176 Hartree
46	RY(2)C1 s(0.04%)p99.99(95.11%)d99.99(4.85%)	0.002650392	0.799545409 Hartree
47	RY(3)C1 s(0.05%)p99.99(76.38%)d99.99(23.57%)	0.001064962	0.986297312 Hartree
48	RY(4)C1 s(72.88%)p0.05(3.90%)d0.32(23.23%)	0.000411787	1.731351883 Hartree
49	RY(5)C1 s(19.74%)p0.33(6.44%)d3.74(73.82%)	0.000203401	2.067480572 Hartree
50	RY(6)C1 s(0.27%)p12.52(3.32%)d99.99(96.42%)	0.000154808	1.891486578 Hartree
51	RY(7)C1 s(1.41%)p3.16(4.47%)d66.55(94.12%)	0.000111230	2.127839283 Hartree
52	RY(8)C1 s(10.10%)p1.38(13.91%)d7.52(75.99%)	0.000039956	2.119049936 Hartree
53	RY(9)C1 s(6.21%)p0.17(1.08%)d14.92(92.70%)	0.000012215	2.038234857 Hartree
54	RY(10)C1 s(85.92%)p0.04(3.10%)d0.13(10.98%)	0.000005544	3.622079631 Hartree
55	RY(1)C2 s(14.93%)p5.30(79.09%)d0.40(5.97%)	0.009470480	0.809397478 Hartree
56	RY(2)C2 s(2.24%)p36.44(81.64%)d7.20(16.12%)	0.006947184	0.920158176 Hartree
57	RY(3)C2 s(5.35%)p11.68(62.46%)d6.02(32.20%)	0.003622961	1.152744041 Hartree
58	RY(4)C2 s(35.75%)p0.49(17.48%)d1.31(46.76%)	0.002679736	1.779461145 Hartree
59	RY(5)C2 s(0.84%)p0.27(0.23%)d99.99(98.93%)	0.001780122	2.105960529 Hartree
60	RY(6)C2 s(3.96%)p2.69(10.66%)d21.54(85.38%)	0.000918852	2.062126313 Hartree
61	RY(7)C2 s(7.93%)p2.28(18.04%)d9.34(74.03%)	0.000670173	1.835004860 Hartree
62	RY(8)C2 s(35.94%)p0.28(9.94%)d1.51(54.12%)	0.000323969	1.897198486 Hartree
63	RY(9)C2 s(24.07%)p0.60(14.37%)d2.56(61.56%)	0.000091382	2.509123044 Hartree
64	RY(10)C2 s(68.98%)p0.10(6.79%)d0.35(24.23%)	0.000011223	3.582738280 Hartree
65	RY(1)O3 s(0.80%)p99.99(95.62%)d4.50(3.58%)	0.002791853	1.150780488 Hartree
66	RY(2)O3 s(2.04%)p43.70(88.96%)d4.42(9.01%)	0.001653550	1.225115782 Hartree
67	RY(3)O3 s(75.05%)p0.17(12.52%)d0.17(12.43%)	0.000981298	1.672002707 Hartree
68	RY(4)O3 s(2.17%)p14.41(31.25%)d30.70(66.58%)	0.000200460	2.394933548 Hartree
69	RY(5)O3 s(4.34%)p2.44(10.57%)d19.62(85.10%)	0.000106347	1.939393710 Hartree
70	RY(6)O3 s(6.69%)p4.32(28.89%)d9.62(64.42%)	0.000042018	1.887941714 Hartree
71	RY(7)O3 s(13.37%)p1.01(13.52%)d5.47(73.11%)	0.000032100	1.950357410 Hartree
72	RY(8)O3 s(32.55%)p0.04(1.28%)d2.03(66.17%)	0.000023410	2.712665820 Hartree
73	RY(9)O3 s(3.31%)p4.32(14.31%)d24.88(82.38%)	0.000008969	2.138734625 Hartree
74	RY(10)O3 s(59.73%)p0.06(3.57%)d0.61(36.71%)	0.000003124	2.988818685 Hartree
75	RY(1)C4 s(0.49%)p99.99(92.43%)d14.53(7.09%)	0.003590770	0.838000828 Hartree
76	RY(2)C4 s(5.47%)p12.94(70.73%)d4.35(23.80%)	0.002964972	1.191128542 Hartree
77	RY(3)C4 s(20.59%)p0.23(4.81%)d3.62(74.60%)	0.001586290	1.843098873 Hartree
78	RY(4)C4 s(2.56%)p22.15(56.79%)d15.86(40.65%)	0.000805804	1.283739117 Hartree
79	RY(5)C4 s(22.99%)p0.42(9.68%)d2.93(67.34%)	0.000420444	1.731685813 Hartree
80	RY(6)C4 s(34.76%)p0.17(5.82%)d1.71(59.42%)	0.000217113	2.015768115 Hartree
81	RY(7)C4 s(5.22%)p5.53(28.82%)d12.64(65.96%)	0.000110357	1.722821087 Hartree
82	RY(8)C4 s(28.26%)p0.68(19.19%)d1.86(52.55%)	0.000012299	2.195446696 Hartree
83	RY(9)C4 s(48.47%)p0.14(6.68%)d0.93(44.85%)	0.000009084	2.944241966 Hartree
84	RY(10)C4 s(31.22%)p0.18(5.51%)d2.03(63.27%)	0.000005019	2.455902902 Hartree
85	RY(1)C5 s(3.31%)p27.13(89.89%)d2.05(6.80%)	0.003349942	1.067120868 Hartree
86	RY(2)C5 s(2.45%)p31.91(78.05%)d7.97(19.50%)	0.001242638	0.938100865 Hartree
87	RY(3)C5 s(0.68%)p99.99(86.71%)d18.51(12.61%)	0.000881768	0.822269149 Hartree
88	RY(4)C5 s(85.90%)p0.05(4.61%)d0.11(9.48%)	0.000367487	1.714279830 Hartree
89	RY(5)C5 s(5.08%)p1.08(5.46%)d17.61(89.46%)	0.000173683	1.926708844 Hartree
90	RY(6)C5 s(1.49%)p4.95(7.36%)d61.25(91.15%)	0.000134441	1.978383937 Hartree
91	RY(7)C5 s(0.27%)p27.60(7.34%)d99.99(92.40%)	0.000079303	2.098398675 Hartree
92	RY(8)C5 s(16.77%)p0.92(15.50%)d4.04(67.73%)	0.000028662	2.061486154 Hartree
93	RY(9)C5 s(1.41%)p1.46(2.07%)d68.43(96.52%)	0.000007503	1.927182784 Hartree
94	RY(10)C5 s(82.67%)p0.04(3.26%)d0.17(14.07%)	0.000002391	3.703747048 Hartree
95	RY(1)C6 s(2.73%)p32.43(88.67%)d3.15(8.60%)	0.003637420	1.090571953 Hartree
96	RY(2)C6 s(1.74%)p41.59(72.35%)d14.90(25.91%)	0.001276936	1.037737694 Hartree
97	RY(3)C6 s(0.05%)p99.99(89.17%)d99.99(10.78%)	0.000706013	0.797714404 Hartree
98	RY(4)C6 s(85.53%)p0.03(2.43%)d0.14(12.04%)	0.000351770	1.707534188 Hartree
99	RY(5)C6 s(0.16%)p17.74(2.77%)d99.99(97.07%)	0.000176479	1.865280493 Hartree
100	RY(6)C6 s(0.98%)p7.66(7.53%)d93.11(91.49%)	0.000086603	2.085895033 Hartree
101	RY(7)C6 s(20.02%)p0.98(19.63%)d3.01(60.35%)	0.000048882	2.194421213 Hartree
102	RY(8)C6 s(11.91%)p0.88(10.52%)d6.52(77.57%)	0.000022487	1.938872662 Hartree
103	RY(9)C6 s(55.86%)p0.03(1.64%)d0.76(42.50%)	0.000006019	3.091456035 Hartree
104	RY(10)C6 s(21.08%)p0.26(5.52%)d3.48(73.40%)	0.000001413	2.450291646 Hartree
105	RY(1)H7 s(100.00%)	0.001049343	0.642054113 Hartree
106	RY(1)H8 s(100.00%)	0.001973777	0.664346204 Hartree
107	RY(1)H9 s(100.00%)	0.002160225	0.663359057 Hartree
108	RY(1)H10 s(100.00%)	0.001314283	0.646679364 Hartree
109	RY(1)H11 s(100.00%)	0.002737048	0.663215958 Hartree
110	RY(1)H12 s(100.00%)	0.000977311	0.612688802 Hartree
111	RY(1)H13 s(100.00%)	0.003237567	0.642248960 Hartree
112	RY(1)F14 s(0.10%)p99.99(84.52%)d99.99(15.38%)	0.000713436	1.424639318 Hartree
113	RY(2)F14 s(21.30%)p3.57(76.01%)d0.13(2.69%)	0.000563626	1.702095065 Hartree
114	RY(3)F14 s(44.67%)p1.15(51.39%)d0.09(3.94%)	0.000238122	2.344529453 Hartree
115	RY(4)F14 s(0.06%)p99.99(9.09%)d99.99(90.85%)	0.000037288	1.942387361 Hartree
116	RY(5)F14 s(1.11%)p5.42(6.03%)d83.46(92.86%)	0.000024539	1.936078605 Hartree
117	RY(6)F14 s(25.15%)p1.84(46.32%)d1.13(28.53%)	0.000009874	1.754490722 Hartree
118	RY(7)F14 s(6.72%)p0.55(3.73%)d13.33(89.55%)	0.000005275	2.155151202 Hartree
119	RY(8)F14 s(69.73%)p0.03(2.00%)d0.41(28.27%)	0.000002693	3.330867387 Hartree
120	RY(9)F14 s(5.75%)p1.73(9.93%)d14.66(84.32%)	0.000000717	2.017800286 Hartree
121	RY(10)F14 s(25.42%)p0.44(11.29%)d2.49(63.29%)	0.000001351	2.575447854 Hartree
122	RY(1)H15 s(100.00%)	0.002929326	0.670940413 Hartree
123	RY(1)H16 s(100.00%)	0.001530752	0.650198768 Hartree

Natural Bond Orbitals

Display Range		- / 123
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	600	1.999997098	-10.187842977 Hartree
2	CR(1)C2	601	1.999996656	-10.304803233 Hartree
3	CR(1)O3	602	1.999998914	-19.154093152 Hartree
4	CR(1)C4	603	1.999996770	-10.238902909 Hartree
5	CR(1)C5	604	1.999997111	-10.191237394 Hartree
6	CR(1)C6	605	1.999997123	-10.195459247 Hartree
7	CR(1)F14	606	1.999999339	-24.675073348 Hartree
8	LP(1)O3	607	1.951443479	-0.487967719 Hartree
9	LP(2)O3	608	1.921189038	-0.289906777 Hartree
10	LP(1)F14	609	1.990618421	-0.838200192 Hartree
11	LP(2)F14	610	1.967345200	-0.376974001 Hartree
12	LP(3)F14	611	1.946353447	-0.375018662 Hartree
13	BD(1)C1-C2	612, 613	1.990138171	-0.552936699 Hartree
14	BD(1)C1-C6	614, 615	1.979579307	-0.515948812 Hartree
15	BD(1)C1-H15	616, 617	1.978702941	-0.465059503 Hartree
16	BD(1)C1-H16	618, 619	1.978536694	-0.469966950 Hartree
17	BD(1)C2-O3	620, 621	1.990477502	-0.734868533 Hartree
18	BD(1)C2-H13	622, 623	1.988244141	-0.506851403 Hartree
19	BD(1)C2-F14	624, 625	1.994085313	-0.851561894 Hartree
20	BD(1)O3-C4	626, 627	1.982961076	-0.702640323 Hartree
21	BD(1)C4-C5	628, 629	1.990157888	-0.532506622 Hartree
22	BD(1)C4-H11	630, 631	1.989062049	-0.486707738 Hartree
23	BD(1)C4-H12	632, 633	1.984471527	-0.486609730 Hartree
24	BD(1)C5-C6	634, 635	1.984371921	-0.515413496 Hartree
25	BD(1)C5-H9	636, 637	1.981379154	-0.465614891 Hartree
26	BD(1)C5-H10	638, 639	1.977736786	-0.470396556 Hartree
27	BD(1)C6-H7	640, 641	1.982716867	-0.468887174 Hartree
28	BD(1)C6-H8	642, 643	1.982731543	-0.467821387 Hartree
29	BD*(1)C1-C2		0.040607182	0.379463811 Hartree
30	BD*(1)C1-C6		0.014445925	0.376173976 Hartree
31	BD*(1)C1-H15		0.014720018	0.449522178 Hartree
32	BD*(1)C1-H16		0.011284735	0.453896830 Hartree
33	BD*(1)C2-O3		0.053846432	0.318168867 Hartree
34	BD*(1)C2-H13		0.047391813	0.427070865 Hartree
35	BD*(1)C2-F14		0.048659108	0.253838400 Hartree
36	BD*(1)O3-C4		0.021631600	0.297524175 Hartree
37	BD*(1)C4-C5		0.024696619	0.378261070 Hartree
38	BD*(1)C4-H11		0.029238137	0.427454136 Hartree
39	BD*(1)C4-H12		0.013429779	0.466516575 Hartree
40	BD*(1)C5-C6		0.014135315	0.376413618 Hartree
41	BD*(1)C5-H9		0.014603533	0.449562239 Hartree
42	BD*(1)C5-H10		0.010799516	0.449739786 Hartree
43	BD*(1)C6-H7		0.010625007	0.459596711 Hartree
44	BD*(1)C6-H8		0.015083761	0.440010617 Hartree
45	RY(1)C1	644	0.003691993	0.978913176 Hartree
46	RY(2)C1	645	0.002650392	0.799545409 Hartree
47	RY(3)C1	646	0.001064962	0.986297312 Hartree
48	RY(4)C1	647	0.000411787	1.731351883 Hartree
49	RY(5)C1	648	0.000203401	2.067480572 Hartree
50	RY(6)C1	649	0.000154808	1.891486578 Hartree
51	RY(7)C1	650	0.000111230	2.127839283 Hartree
52	RY(8)C1	651	0.000039956	2.119049936 Hartree
53	RY(9)C1	652	0.000012215	2.038234857 Hartree
54	RY(10)C1	653	0.000005544	3.622079631 Hartree
55	RY(1)C2	654	0.009470480	0.809397478 Hartree
56	RY(2)C2	655	0.006947184	0.920158176 Hartree
57	RY(3)C2	656	0.003622961	1.152744041 Hartree
58	RY(4)C2	657	0.002679736	1.779461145 Hartree
59	RY(5)C2	658	0.001780122	2.105960529 Hartree
60	RY(6)C2	659	0.000918852	2.062126313 Hartree
61	RY(7)C2	660	0.000670173	1.835004860 Hartree
62	RY(8)C2	661	0.000323969	1.897198486 Hartree
63	RY(9)C2	662	0.000091382	2.509123044 Hartree
64	RY(10)C2	663	0.000011223	3.582738280 Hartree
65	RY(1)O3	664	0.002791853	1.150780488 Hartree
66	RY(2)O3	665	0.001653550	1.225115782 Hartree
67	RY(3)O3	666	0.000981298	1.672002707 Hartree
68	RY(4)O3	667	0.000200460	2.394933548 Hartree
69	RY(5)O3	668	0.000106347	1.939393710 Hartree
70	RY(6)O3	669	0.000042018	1.887941714 Hartree
71	RY(7)O3	670	0.000032100	1.950357410 Hartree
72	RY(8)O3	671	0.000023410	2.712665820 Hartree
73	RY(9)O3	672	0.000008969	2.138734625 Hartree
74	RY(10)O3	673	0.000003124	2.988818685 Hartree
75	RY(1)C4	674	0.003590770	0.838000828 Hartree
76	RY(2)C4	675	0.002964972	1.191128542 Hartree
77	RY(3)C4	676	0.001586290	1.843098873 Hartree
78	RY(4)C4	677	0.000805804	1.283739117 Hartree
79	RY(5)C4	678	0.000420444	1.731685813 Hartree
80	RY(6)C4	679	0.000217113	2.015768115 Hartree
81	RY(7)C4	680	0.000110357	1.722821087 Hartree
82	RY(8)C4	681	0.000012299	2.195446696 Hartree
83	RY(9)C4	682	0.000009084	2.944241966 Hartree
84	RY(10)C4	683	0.000005019	2.455902902 Hartree
85	RY(1)C5	684	0.003349942	1.067120868 Hartree
86	RY(2)C5	685	0.001242638	0.938100865 Hartree
87	RY(3)C5	686	0.000881768	0.822269149 Hartree
88	RY(4)C5	687	0.000367487	1.714279830 Hartree
89	RY(5)C5	688	0.000173683	1.926708844 Hartree
90	RY(6)C5	689	0.000134441	1.978383937 Hartree
91	RY(7)C5	690	0.000079303	2.098398675 Hartree
92	RY(8)C5	691	0.000028662	2.061486154 Hartree
93	RY(9)C5	692	0.000007503	1.927182784 Hartree
94	RY(10)C5	693	0.000002391	3.703747048 Hartree
95	RY(1)C6	694	0.003637420	1.090571953 Hartree
96	RY(2)C6	695	0.001276936	1.037737694 Hartree
97	RY(3)C6	696	0.000706013	0.797714404 Hartree
98	RY(4)C6	697	0.000351770	1.707534188 Hartree
99	RY(5)C6	698	0.000176479	1.865280493 Hartree
100	RY(6)C6	699	0.000086603	2.085895033 Hartree
101	RY(7)C6	700	0.000048882	2.194421213 Hartree
102	RY(8)C6	701	0.000022487	1.938872662 Hartree
103	RY(9)C6	702	0.000006019	3.091456035 Hartree
104	RY(10)C6	703	0.000001413	2.450291646 Hartree
105	RY(1)H7	704	0.001049343	0.642054113 Hartree
106	RY(1)H8	705	0.001973777	0.664346204 Hartree
107	RY(1)H9	706	0.002160225	0.663359057 Hartree
108	RY(1)H10	707	0.001314283	0.646679364 Hartree
109	RY(1)H11	708	0.002737048	0.663215958 Hartree
110	RY(1)H12	709	0.000977311	0.612688802 Hartree
111	RY(1)H13	710	0.003237567	0.642248960 Hartree
112	RY(1)F14	711	0.000713436	1.424639318 Hartree
113	RY(2)F14	712	0.000563626	1.702095065 Hartree
114	RY(3)F14	713	0.000238122	2.344529453 Hartree
115	RY(4)F14	714	0.000037288	1.942387361 Hartree
116	RY(5)F14	715	0.000024539	1.936078605 Hartree
117	RY(6)F14	716	0.000009874	1.754490722 Hartree
118	RY(7)F14	717	0.000005275	2.155151202 Hartree
119	RY(8)F14	718	0.000002693	3.330867387 Hartree
120	RY(9)F14	719	0.000000717	2.017800286 Hartree
121	RY(10)F14	720	0.000001351	2.575447854 Hartree
122	RY(1)H15	721	0.002929326	0.670940413 Hartree
123	RY(1)H16	722	0.001530752	0.650198768 Hartree

Quote