WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	F2O
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-274.649846444 Hartree
Dipole Moment	0.2061 Debye
Server	batch (294246)
CPU time	1.3 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	59.6005061	1.98805888906
b	10.8010693	0.36028489082
c	9.1439601	0.30500967773

Atom	Symbol	Charge
1	O	0.214341
2	F	-0.107171
3	F	-0.107171

Display Range		- / 45
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-24.77636 Hartree
2	B2	2	-24.77635 Hartree
3	A1	2	-19.37024 Hartree
4	A1	2	-1.32955 Hartree
5	B2	2	-1.22083 Hartree
6	A1	2	-0.93902 Hartree
7	B2	2	-0.60893 Hartree
8	A1	2	-0.56296 Hartree
9	B1	2	-0.53713 Hartree
10	A2	2	-0.44878 Hartree
11	A1	2	-0.43776 Hartree
12	B2	2	-0.43136 Hartree
13	B1	2	-0.33053 Hartree
14	A1	0	-0.08778 Hartree
15	B2	0	-0.05373 Hartree
16	A1	0	0.71547 Hartree
17	B2	0	0.76755 Hartree
18	A1	0	0.80350 Hartree
19	B1	0	0.82737 Hartree
20	A1	0	1.04460 Hartree
21	B2	0	1.06381 Hartree
22	A2	0	1.15449 Hartree
23	A1	0	1.15802 Hartree
24	B1	0	1.18942 Hartree
25	B2	0	1.28962 Hartree
26	A1	0	1.42388 Hartree
27	A2	0	1.46074 Hartree
28	A1	0	1.46255 Hartree
29	B1	0	1.49668 Hartree
30	B2	0	1.55783 Hartree
31	B1	0	1.81541 Hartree
32	B2	0	1.82739 Hartree
33	A2	0	1.83497 Hartree
34	A1	0	1.85061 Hartree
35	A1	0	2.01956 Hartree
36	B2	0	2.02755 Hartree
37	B2	0	2.07518 Hartree
38	A2	0	2.39151 Hartree
39	B1	0	2.39713 Hartree
40	A1	0	2.60480 Hartree
41	A1	0	3.07904 Hartree
42	B2	0	3.10470 Hartree
43	A1	0	3.36831 Hartree
44	B2	0	3.83348 Hartree
45	A1	0	3.85553 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	O	0.20380
2	F	-0.10190
3	F	-0.10190

Display Range		- / 45
Orbital	Description	Occupancy	Energy	Actions
1	O1 Cor(1s)	1.999998436	-19.370160758 Hartree
2	O1 Val(2s)	1.855006611	-0.935610175 Hartree
3	O1 Ryd(3s)	0.006108404	1.363054608 Hartree
4	O1 Ryd(4s)	0.000001565	3.348427899 Hartree
5	O1 Val(2p)	1.996963214	-0.414832459 Hartree
6	O1 Ryd(3p)	0.000737620	0.849065503 Hartree
7	O1 Val(2p)	0.825853475	-0.332052567 Hartree
8	O1 Ryd(3p)	0.003516359	0.952948459 Hartree
9	O1 Val(2p)	1.099427112	-0.362174840 Hartree
10	O1 Ryd(3p)	0.000843284	0.919157631 Hartree
11	O1 Ryd(3d)	0.000814012	1.890145723 Hartree
12	O1 Ryd(3d)	0.001250149	1.850742176 Hartree
13	O1 Ryd(3d)	0.002524787	2.504057182 Hartree
14	O1 Ryd(3d)	0.001389602	2.232951245 Hartree
15	O1 Ryd(3d)	0.001768368	1.976106346 Hartree
16	F2 Cor(1s)	1.999999199	-24.776325580 Hartree
17	F2 Val(2s)	1.931915011	-1.139458800 Hartree
18	F2 Ryd(3s)	0.002176872	1.454856078 Hartree
19	F2 Ryd(4s)	0.000037810	3.376422395 Hartree
20	F2 Val(2p)	1.998782569	-0.448234162 Hartree
21	F2 Ryd(3p)	0.000243215	1.194118826 Hartree
22	F2 Val(2p)	1.477178218	-0.423351574 Hartree
23	F2 Ryd(3p)	0.000561989	1.360472386 Hartree
24	F2 Val(2p)	1.685804793	-0.432475057 Hartree
25	F2 Ryd(3p)	0.000271787	1.302487088 Hartree
26	F2 Ryd(3d)	0.000687774	1.913729422 Hartree
27	F2 Ryd(3d)	0.000403944	1.878463620 Hartree
28	F2 Ryd(3d)	0.001994550	2.286995531 Hartree
29	F2 Ryd(3d)	0.001147211	2.048126706 Hartree
30	F2 Ryd(3d)	0.000693559	1.962964606 Hartree
31	F3 Cor(1s)	1.999999199	-24.776325580 Hartree
32	F3 Val(2s)	1.931915011	-1.139458800 Hartree
33	F3 Ryd(3s)	0.002176872	1.454856078 Hartree
34	F3 Ryd(4s)	0.000037810	3.376422395 Hartree
35	F3 Val(2p)	1.998782569	-0.448234162 Hartree
36	F3 Ryd(3p)	0.000243215	1.194118826 Hartree
37	F3 Val(2p)	1.477178218	-0.423351574 Hartree
38	F3 Ryd(3p)	0.000561989	1.360472386 Hartree
39	F3 Val(2p)	1.685804793	-0.432475057 Hartree
40	F3 Ryd(3p)	0.000271787	1.302487088 Hartree
41	F3 Ryd(3d)	0.000687774	1.913729422 Hartree
42	F3 Ryd(3d)	0.000403944	1.878463620 Hartree
43	F3 Ryd(3d)	0.001994550	2.286995531 Hartree
44	F3 Ryd(3d)	0.001147211	2.048126706 Hartree
45	F3 Ryd(3d)	0.000693559	1.962964606 Hartree

Display Range		- / 45
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)O1 s(100.00%)	1.999998436	-19.370160758 Hartree
2	CR(1)F2 s(100.00%)	1.999999199	-24.776325580 Hartree
3	CR(1)F3 s(100.00%)	1.999999199	-24.776325580 Hartree
4	LP(1)O1 s(86.14%)p0.16(13.85%)d0.00(0.01%)	1.999605926	-0.867167230 Hartree
5	LP(2)O1 s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.998532485	-0.416048782 Hartree
6	LP(1)F2 s(90.83%)p0.10(9.17%)d0.00(0.00%)	1.999497087	-1.077580736 Hartree
7	LP(2)F2 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.999357375	-0.448695327 Hartree
8	LP(3)F2 s(1.31%)p75.07(98.65%)d0.03(0.04%)	1.949207361	-0.457947463 Hartree
9	LP(1)F3 s(90.83%)p0.10(9.17%)d0.00(0.00%)	1.999497087	-1.077580736 Hartree
10	LP(2)F3 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.999357375	-0.448695327 Hartree
11	LP(3)F3 s(1.31%)p75.07(98.65%)d0.03(0.04%)	1.949207361	-0.457947463 Hartree
12	BD(1)O1(F2) 1s(7.19%)p12.88(92.59%)d0.03(0.22%)	0.895981871	-0.372594840 Hartree
13	BD(1)F2(O1) 2s(7.99%)p11.48(91.76%)d0.03(0.24%)	1.151764446	-0.454312391 Hartree
14	BD(1)O1(F3) 1s(7.19%)p12.88(92.59%)d0.03(0.22%)	0.895981871	-0.372594840 Hartree
15	BD(1)F3(O1) 3s(7.99%)p11.48(91.76%)d0.03(0.24%)	1.151764446	-0.454312391 Hartree
16	RY(1)O1 s(32.94%)p0.18(6.09%)d1.85(60.98%)	0.002487586	1.609501353 Hartree
17	RY(2)O1 s(0.00%)p1.00(83.87%)d0.19(16.13%)	0.001766054	1.093749188 Hartree
18	RY(3)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000814012	1.890145723 Hartree
19	RY(4)O1 s(0.00%)p1.00(1.00%)d98.55(99.00%)	0.000418497	1.831472479 Hartree
20	RY(5)O1 s(2.20%)p37.35(82.04%)d7.17(15.76%)	0.000322245	1.231071092 Hartree
21	RY(6)O1 s(0.00%)p1.00(16.43%)d5.09(83.57%)	0.000293554	2.352475425 Hartree
22	RY(7)O1 s(0.00%)p1.00(99.04%)d0.01(0.96%)	0.000000000	0.869551524 Hartree
23	RY(8)O1 s(63.99%)p0.00(0.23%)d0.56(35.77%)	0.000000000	2.712577893 Hartree
24	RY(9)O1 s(37.75%)p0.23(8.86%)d1.41(53.39%)	0.000000120	2.205372565 Hartree
25	RY(10)O1 s(62.60%)p0.06(3.46%)d0.54(33.94%)	0.000000341	2.074475183 Hartree
26	RY(1)F2 s(46.29%)p0.88(40.64%)d0.28(13.06%)	0.000880573	1.788021522 Hartree
27	RY(2)F2 s(0.00%)p1.00(28.51%)d2.51(71.49%)	0.000745631	1.686208547 Hartree
28	RY(3)F2 s(16.19%)p4.17(67.53%)d1.01(16.28%)	0.000288765	1.521175445 Hartree
29	RY(4)F2 s(7.95%)p1.62(12.86%)d9.96(79.20%)	0.000136770	1.870427149 Hartree
30	RY(5)F2 s(0.00%)p1.00(0.24%)d99.99(99.76%)	0.000014497	1.810740897 Hartree
31	RY(6)F2 s(23.90%)p0.34(8.11%)d2.84(67.98%)	0.000006501	2.737254668 Hartree
32	RY(7)F2 s(0.00%)p1.00(71.27%)d0.40(28.73%)	0.000000000	1.489823590 Hartree
33	RY(8)F2 s(42.39%)p0.97(41.00%)d0.39(16.62%)	0.000000268	1.648640785 Hartree
34	RY(9)F2 s(58.19%)p0.35(20.30%)d0.37(21.51%)	0.000000027	2.319489039 Hartree
35	RY(10)F2 s(4.95%)p2.02(9.98%)d17.18(85.07%)	0.000000001	1.901871342 Hartree
36	RY(1)F3 s(46.29%)p0.88(40.64%)d0.28(13.06%)	0.000880573	1.788021522 Hartree
37	RY(2)F3 s(0.00%)p1.00(28.51%)d2.51(71.49%)	0.000745631	1.686208547 Hartree
38	RY(3)F3 s(16.19%)p4.17(67.53%)d1.01(16.28%)	0.000288765	1.521175445 Hartree
39	RY(4)F3 s(7.95%)p1.62(12.86%)d9.96(79.20%)	0.000136770	1.870427149 Hartree
40	RY(5)F3 s(0.00%)p1.00(0.24%)d99.99(99.76%)	0.000014497	1.810740897 Hartree
41	RY(6)F3 s(23.90%)p0.34(8.11%)d2.84(67.98%)	0.000006501	2.737254668 Hartree
42	RY(7)F3 s(0.00%)p1.00(71.27%)d0.40(28.73%)	0.000000000	1.489823590 Hartree
43	RY(8)F3 s(42.39%)p0.97(41.00%)d0.39(16.62%)	0.000000268	1.648640781 Hartree
44	RY(9)F3 s(58.19%)p0.35(20.30%)d0.37(21.51%)	0.000000027	2.319489015 Hartree
45	RY(10)F3 s(4.95%)p2.02(9.98%)d17.18(85.07%)	0.000000001	1.901871371 Hartree

Display Range		- / 45
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)O1	225	1.999998436	-19.370160758 Hartree
2	CR(1)F2	226	1.999999199	-24.776325580 Hartree
3	CR(1)F3	227	1.999999199	-24.776325580 Hartree
4	LP(1)O1	228	1.999605926	-0.867167230 Hartree
5	LP(2)O1	229	1.998532485	-0.416048782 Hartree
6	LP(1)F2	230	1.999497087	-1.077580736 Hartree
7	LP(2)F2	231	1.999357375	-0.448695327 Hartree
8	LP(3)F2	232	1.949207361	-0.457947463 Hartree
9	LP(1)F3	233	1.999497087	-1.077580736 Hartree
10	LP(2)F3	234	1.999357375	-0.448695327 Hartree
11	LP(3)F3	235	1.949207361	-0.457947463 Hartree
12	BD(1)O1-F2	236, 237	1.996764810	-0.782860173 Hartree
13	BD(1)O1-F3	238, 239	1.996764810	-0.782860173 Hartree
14	BD*(1)O1-F2		0.050981507	-0.044047059 Hartree
15	BD*(1)O1-F3		0.050981507	-0.044047059 Hartree
16	RY(1)O1	240	0.002487586	1.609501353 Hartree
17	RY(2)O1	241	0.001766054	1.093749188 Hartree
18	RY(3)O1	242	0.000814012	1.890145723 Hartree
19	RY(4)O1	243	0.000418497	1.831472479 Hartree
20	RY(5)O1	244	0.000322245	1.231071092 Hartree
21	RY(6)O1	245	0.000293554	2.352475425 Hartree
22	RY(7)O1	246	0.000000000	0.869551524 Hartree
23	RY(8)O1	247	0.000000000	2.712577893 Hartree
24	RY(9)O1	248	0.000000120	2.205372565 Hartree
25	RY(10)O1	249	0.000000341	2.074475183 Hartree
26	RY(1)F2	250	0.000880573	1.788021522 Hartree
27	RY(2)F2	251	0.000745631	1.686208547 Hartree
28	RY(3)F2	252	0.000288765	1.521175445 Hartree
29	RY(4)F2	253	0.000136770	1.870427149 Hartree
30	RY(5)F2	254	0.000014497	1.810740897 Hartree
31	RY(6)F2	255	0.000006501	2.737254668 Hartree
32	RY(7)F2	256	0.000000000	1.489823590 Hartree
33	RY(8)F2	257	0.000000268	1.648640785 Hartree
34	RY(9)F2	258	0.000000027	2.319489039 Hartree
35	RY(10)F2	259	0.000000001	1.901871342 Hartree
36	RY(1)F3	260	0.000880573	1.788021522 Hartree
37	RY(2)F3	261	0.000745631	1.686208547 Hartree
38	RY(3)F3	262	0.000288765	1.521175445 Hartree
39	RY(4)F3	263	0.000136770	1.870427149 Hartree
40	RY(5)F3	264	0.000014497	1.810740897 Hartree
41	RY(6)F3	265	0.000006501	2.737254668 Hartree
42	RY(7)F3	266	0.000000000	1.489823590 Hartree
43	RY(8)F3	267	0.000000268	1.648640781 Hartree
44	RY(9)F3	268	0.000000027	2.319489015 Hartree
45	RY(10)F3	269	0.000000001	1.901871371 Hartree

IT IS WELL TO REMEMBER THAT MAN IS A PART OF NATURE AND THAT HIS WORKS, WHATEVER THEY MAY BE, ARE NO MORE "UNNATURAL" THAN THE FLIGHT OF AN EAGLE OR THE PASSAGE OF A TORNADO. -- CHARLES MCCARRY IN "THE GREAT SOUTHWEST"