WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method	B3LYP
Stoichiometry	ClF
Symmetry	C*V
Basis	6-311+G(2d,p)
RB3LYP Energy	-560.018693451 Hartree
Dipole Moment	1.0681 Debye
Server	class (408309)
CPU time	44.4 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.0000000	0.00000000000
b	14.8172594	0.49425057251
c	14.8172594	0.49425057251

Atom	Symbol	Charge
1	Cl	0.130687
2	F	-0.130687

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	-	2	-	-101.64505
2	-	2	-	-24.74181
3	-	2	-	-9.55305
4	-	2	-	-7.32443
5	-	2	-	-7.30486
6	-	2	-	-7.30486
7	-	2	-	-1.2442
8	-	2	-	-0.84764
9	-	2	-	-0.54529
10	-	2	-	-0.49293
11	-	2	-	-0.49293
12	-	2	-	-0.34443
13	-	2	-	-0.34443
14	-	0	-	-0.14524
15	-	0	-	0.02063
16	-	0	-	0.06613
17	-	0	-	0.06613
18	-	0	-	0.07362
19	-	0	-	0.20139
20	-	0	-	0.22397
21	-	0	-	0.22397
22	-	0	-	0.32848
23	-	0	-	0.40356
24	-	0	-	0.41272
25	-	0	-	0.41272
26	-	0	-	0.41971
27	-	0	-	0.41971
28	-	0	-	0.45999
29	-	0	-	0.45999
30	-	0	-	0.58916
31	-	0	-	0.98826
32	-	0	-	1.2804
33	-	0	-	1.2804
34	-	0	-	1.29374
35	-	0	-	1.79416
36	-	0	-	1.94423
37	-	0	-	1.94423
38	-	0	-	1.94799
39	-	0	-	1.94799
40	-	0	-	2.15063
41	-	0	-	2.22752
42	-	0	-	2.22752
43	-	0	-	2.29735
44	-	0	-	2.29737
45	-	0	-	2.44359
46	-	0	-	2.44359
47	-	0	-	2.51038
48	-	0	-	2.77825
49	-	0	-	6.22859
50	-	0	-	6.22859
51	-	0	-	6.24654
52	-	0	-	8.9824
53	-	0	-	8.9824
54	-	0	-	9.05051
55	-	0	-	9.05051
56	-	0	-	9.24392
57	-	0	-	9.68811
58	-	0	-	25.71279
59	-	0	-	25.71279
60	-	0	-	26.23618
61	-	0	-	66.69882
62	-	0	-	215.54482
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	Cl	0.34725
2	F	-0.34725

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	Cl1 Cor(1S)	1.999999948	-	-100.830737315
2	Cl1 Cor(2S)	1.999947942	-	-10.290253360
3	Cl1 Val(3S)	1.935066907	-	-0.897052281
4	Cl1 Ryd(4S)	0.003587642	-	0.843805865
5	Cl1 Ryd(5S)	0.000067996	-	0.858067688
6	Cl1 Ryd(6S)	0.000000054	-	15.997707172
7	Cl1 Ryd(7S)	0.000000001	-	208.341747831
8	Cl1 Cor(2p)	1.999998106	-	-7.303901150
9	Cl1 Val(3p)	1.998633576	-	-0.373263083
10	Cl1 Ryd(4p)	0.001358617	-	0.382443863
11	Cl1 Ryd(6p)	0.000039816	-	3.419851881
12	Cl1 Ryd(5p)	0.000000132	-	1.108160291
13	Cl1 Ryd(7p)	0.000000448	-	23.517820908
14	Cl1 Cor(2p)	1.999998106	-	-7.303901150
15	Cl1 Val(3p)	1.998633576	-	-0.373263083
16	Cl1 Ryd(4p)	0.001358617	-	0.382443863
17	Cl1 Ryd(6p)	0.000039816	-	3.419851881
18	Cl1 Ryd(5p)	0.000000132	-	1.108160291
19	Cl1 Ryd(7p)	0.000000448	-	23.517820908
20	Cl1 Cor(2p)	1.999992335	-	-7.322126955
21	Cl1 Val(3p)	0.691711608	-	-0.310888652
22	Cl1 Ryd(4p)	0.005706856	-	0.445376344
23	Cl1 Ryd(6p)	0.000110169	-	3.839796593
24	Cl1 Ryd(5p)	0.000029075	-	1.269662802
25	Cl1 Ryd(7p)	0.000003089	-	23.413557973
26	Cl1 Ryd(3d)	0.000000000	-	0.515931320
27	Cl1 Ryd(4d)	0.000000000	-	2.185414199
28	Cl1 Ryd(3d)	0.005103763	-	0.559477145
29	Cl1 Ryd(4d)	0.000025861	-	2.278472837
30	Cl1 Ryd(3d)	0.005103763	-	0.559477145
31	Cl1 Ryd(4d)	0.000025861	-	2.278472837
32	Cl1 Ryd(3d)	0.000000000	-	0.515929749
33	Cl1 Ryd(4d)	0.000000000	-	2.185396613
34	Cl1 Ryd(3d)	0.006137909	-	0.869920065
35	Cl1 Ryd(4d)	0.000065929	-	2.444308108
36	F2 Cor(1S)	1.999981121	-	-24.605509963
37	F2 Val(2S)	1.944316581	-	-1.290021905
38	F2 Ryd(3S)	0.003867088	-	0.463458310
39	F2 Ryd(4S)	0.000075869	-	2.107776197
40	F2 Ryd(5S)	0.000000000	-	66.308136505
41	F2 Val(2p)	1.992395799	-	-0.460408314
42	F2 Ryd(3p)	0.000872145	-	0.273053201
43	F2 Ryd(4p)	0.000095958	-	1.274332490
44	F2 Ryd(5p)	0.000001881	-	6.177210535
45	F2 Val(2p)	1.992395799	-	-0.460408314
46	F2 Ryd(3p)	0.000872145	-	0.273053201
47	F2 Ryd(4p)	0.000095958	-	1.274332490
48	F2 Ryd(5p)	0.000001881	-	6.177210535
49	F2 Val(2p)	1.401948916	-	-0.456750121
50	F2 Ryd(3p)	0.002086986	-	0.370777419
51	F2 Ryd(4p)	0.000150624	-	1.475884809
52	F2 Ryd(5p)	0.000016403	-	6.219190189
53	F2 Ryd(3d)	0.000000000	-	1.985269158
54	F2 Ryd(4d)	0.000000000	-	8.953868686
55	F2 Ryd(3d)	0.001465513	-	2.079750312
56	F2 Ryd(4d)	0.000008385	-	8.982228791
57	F2 Ryd(3d)	0.001465513	-	2.079750312
58	F2 Ryd(4d)	0.000008385	-	8.982228791
59	F2 Ryd(3d)	0.000000000	-	1.985269202
60	F2 Ryd(4d)	0.000000000	-	8.953867857
61	F2 Ryd(3d)	0.005122897	-	2.382574546
62	F2 Ryd(4d)	0.000006053	-	9.095540898

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)Cl1(F2) 1s(5.18%)p18.12(93.86%)d0.19(0.96%)	0.642344512	-	-0.297120400
2	BD(1)F2(Cl1) 2s(8.71%)p10.44(90.92%)d0.04(0.37%)	1.357655937	-	-0.540086296
3	CR(1)Cl1 s(100.00%)	1.999999948	-	-100.830737355
4	CR(2)Cl1 s(100.00%)	1.999947937	-	-10.290212720
5	CR(3)Cl1 s(0.00%)p1.00(100.00%)	1.999998106	-	-7.303900523
6	CR(4)Cl1 s(0.00%)p1.00(100.00%)	1.999998106	-	-7.303900523
7	CR(5)Cl1 s(0.00%)p1.00(100.00%)	1.999992335	-	-7.322127230
8	CR(1)F2 s(100.00%)	1.999981121	-	-24.605501682
9	LP(1)Cl1 s(95.27%)p0.05(4.73%)d0.00(0.00%)	1.999700067	-	-0.883787468
10	LP(2)Cl1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	1.999110544	-	-0.373410318
11	LP(3)Cl1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	1.999110544	-	-0.373410318
12	LP(1)F2 s(91.52%)p0.09(8.48%)d0.00(0.00%)	1.999572070	-	-1.209304536
13	LP(2)F2 s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.993949859	-	-0.461503140
14	LP(3)F2 s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.993949859	-	-0.461503140
15	RY*(1)Cl1 s(0.00%)p1.00(15.50%)d5.45(84.50%)	0.006050467	-	0.496505760
16	RY*(2)Cl1 s(0.00%)p1.00(15.50%)d5.45(84.50%)	0.006050467	-	0.496505760
17	RY*(3)Cl1 s(64.34%)p0.46(29.85%)d0.09(5.81%)	0.000428342	-	1.580671242
18	RY*(4)Cl1 s(100.00%)	0.000000001	-	208.341703025
19	RY*(5)Cl1 s(0.00%)p1.00(84.46%)d0.18(15.54%)	0.000000001	-	0.548450101
20	RY*(6)Cl1 s(0.00%)p1.00(100.00%)	0.000000102	-	3.274829350
21	RY*(7)Cl1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000029	-	1.107656630
22	RY*(8)Cl1 s(0.00%)p1.00(99.99%)d0.00(0.01%)	0.000000022	-	23.529977156
23	RY*(9)Cl1 s(0.00%)p1.00(84.46%)d0.18(15.54%)	0.000000001	-	0.548450101
24	RY*(10)Cl1 s(0.00%)p1.00(100.00%)	0.000000102	-	3.274829350
25	RY*(11)Cl1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000029	-	1.107798403
26	RY*(12)Cl1 s(0.00%)p1.00(99.99%)d0.00(0.01%)	0.000000022	-	23.529812298
27	RY*(13)Cl1 s(8.79%)p10.31(90.58%)d0.07(0.63%)	0.000003532	-	0.368528686
28	RY*(14)Cl1 s(18.26%)p4.39(80.10%)d0.09(1.64%)	0.000001085	-	2.992192759
29	RY*(15)Cl1 s(0.18%)p99.99(99.80%)d0.09(0.02%)	0.000002018	-	1.364739276
30	RY*(16)Cl1 s(0.24%)p99.99(99.74%)d0.09(0.02%)	0.000000135	-	23.016323704
31	RY*(17)Cl1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	0.515931320
32	RY*(18)Cl1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	2.185414199
33	RY*(19)Cl1 s(97.78%)p0.00(0.04%)d0.02(2.18%)	0.000000686	-	1.397445926
34	RY*(20)Cl1 s(0.00%)p1.00(0.05%)d99.99(99.95%)	0.000001048	-	2.308954536
35	RY*(21)Cl1 s(100.00%)p0.00(0.00%)	0.000000054	-	15.997774121
36	RY*(22)Cl1 s(0.00%)p1.00(0.05%)d99.99(99.95%)	0.000001048	-	2.308977620
37	RY*(23)Cl1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	0.515929749
38	RY*(24)Cl1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	2.185396613
39	RY*(25)Cl1 s(9.60%)p0.13(1.29%)d9.28(89.11%)	0.000004805	-	0.776576166
40	RY*(26)Cl1 s(0.36%)p0.04(0.01%)d99.99(99.63%)	0.000002004	-	2.460922145
41	RY*(1)F2 s(0.00%)p1.00(74.65%)d0.34(25.35%)	0.000889745	-	0.695947509
42	RY*(2)F2 s(0.00%)p1.00(74.65%)d0.34(25.35%)	0.000889745	-	0.695947509
43	RY*(3)F2 s(21.03%)p2.44(51.26%)d1.32(27.71%)	0.000340423	-	1.055427719
44	RY*(4)F2 s(99.65%)p0.00(0.31%)d0.00(0.04%)	0.000008208	-	0.471778814
45	RY*(5)F2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000068	-	1.206798944
46	RY*(6)F2 s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.000000007	-	6.197239668
47	RY*(7)F2 s(69.10%)p0.45(30.90%)d0.00(0.00%)	0.000004097	-	1.584552267
48	RY*(8)F2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000068	-	1.206798944
49	RY*(9)F2 s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.000000007	-	6.197239668
50	RY*(10)F2 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	-	66.307207419
51	RY*(11)F2 s(1.44%)p68.37(98.56%)d0.00(0.00%)	0.000004412	-	1.412799363
52	RY*(12)F2 s(0.12%)p99.99(99.73%)d1.31(0.15%)	0.000002345	-	6.161762154
53	RY*(13)F2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	1.985269158
54	RY*(14)F2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	8.953868686
55	RY*(15)F2 s(0.00%)p1.00(24.80%)d3.03(75.20%)	0.000000002	-	1.747034649
56	RY*(16)F2 s(0.00%)p1.00(0.66%)d99.99(99.34%)	0.000000000	-	8.940649385
57	RY*(17)F2 s(0.00%)p1.00(24.80%)d3.03(75.20%)	0.000000002	-	1.747034649
58	RY*(18)F2 s(0.00%)p1.00(0.66%)d99.99(99.34%)	0.000000000	-	8.940649385
59	RY*(19)F2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	1.985269202
60	RY*(20)F2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	8.953867857
61	RY*(21)F2 s(8.41%)p2.35(19.77%)d8.54(71.82%)	0.000003649	-	2.345231300
62	RY*(22)F2 s(0.03%)p2.39(0.06%)d99.99(99.91%)	0.000000276	-	9.087190362

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)Cl1-F2	1, 2	2.000000000	-	-0.758426908
2	CR(1)Cl1	3	1.999999948	-	-100.830737355
3	CR(2)Cl1	4	1.999947936	-	-10.290212714
4	CR(3)Cl1	5	1.999998105	-	-7.303900519
5	CR(4)Cl1	6	1.999998105	-	-7.303900519
6	CR(5)Cl1	7	1.999992335	-	-7.322127230
7	CR(1)F2	8	1.999981120	-	-24.605501669
8	LP(1)Cl1	9	1.999700066	-	-0.883787467
9	LP(2)Cl1	10	1.999110543	-	-0.373410318
10	LP(3)Cl1	11	1.999110543	-	-0.373410318
11	LP(1)F2	12	1.999572069	-	-1.209304536
12	LP(2)F2	13	1.993949859	-	-0.461503140
13	LP(3)F2	14	1.993949859	-	-0.461503140
14	RY*(1)Cl1	15	0.006050467	-	0.496505760
15	RY*(2)Cl1	16	0.006050467	-	0.496505760
16	RY*(3)Cl1	17	0.000428342	-	1.580671242
17	RY*(4)Cl1	18	0.000000001	-	208.341703025
18	RY*(5)Cl1	19	0.000000001	-	0.548450101
19	RY*(6)Cl1	20	0.000000102	-	3.274829350
20	RY*(7)Cl1	21	0.000000029	-	1.107656630
21	RY*(8)Cl1	22	0.000000022	-	23.529977156
22	RY*(9)Cl1	23	0.000000001	-	0.548450101
23	RY*(10)Cl1	24	0.000000102	-	3.274829350
24	RY*(11)Cl1	25	0.000000029	-	1.107798403
25	RY*(12)Cl1	26	0.000000022	-	23.529812298
26	RY*(13)Cl1	27	0.000003532	-	0.368528686
27	RY*(14)Cl1	28	0.000001085	-	2.992192759
28	RY*(15)Cl1	29	0.000002018	-	1.364739276
29	RY*(16)Cl1	30	0.000000135	-	23.016323704
30	RY*(17)Cl1	31	0.000000000	-	0.515931320
31	RY*(18)Cl1	32	0.000000000	-	2.185414199
32	RY*(19)Cl1	33	0.000000686	-	1.397445926
33	RY*(20)Cl1	34	0.000001048	-	2.308954536
34	RY*(21)Cl1	35	0.000000054	-	15.997774121
35	RY*(22)Cl1	36	0.000001048	-	2.308977620
36	RY*(23)Cl1	37	0.000000000	-	0.515929749
37	RY*(24)Cl1	38	0.000000000	-	2.185396613
38	RY*(25)Cl1	39	0.000004805	-	0.776576166
39	RY*(26)Cl1	40	0.000002004	-	2.460922145
40	RY*(1)F2	41	0.000889745	-	0.695947509
41	RY*(2)F2	42	0.000889745	-	0.695947509
42	RY*(3)F2	43	0.000340423	-	1.055427719
43	RY*(4)F2	44	0.000008208	-	0.471778814
44	RY*(5)F2	45	0.000000068	-	1.206798944
45	RY*(6)F2	46	0.000000007	-	6.197239668
46	RY*(7)F2	47	0.000004097	-	1.584552267
47	RY*(8)F2	48	0.000000068	-	1.206798944
48	RY*(9)F2	49	0.000000007	-	6.197239668
49	RY*(10)F2	50	0.000000000	-	66.307207419
50	RY*(11)F2	51	0.000004412	-	1.412799363
51	RY*(12)F2	52	0.000002345	-	6.161762154
52	RY*(13)F2	53	0.000000000	-	1.985269158
53	RY*(14)F2	54	0.000000000	-	8.953868686
54	RY*(15)F2	55	0.000000002	-	1.747034649
55	RY*(16)F2	56	0.000000000	-	8.940649385
56	RY*(17)F2	57	0.000000002	-	1.747034649
57	RY*(18)F2	58	0.000000000	-	8.940649385
58	RY*(19)F2	59	0.000000000	-	1.985269202
59	RY*(20)F2	60	0.000000000	-	8.953867857
60	RY*(21)F2	61	0.000003649	-	2.345231300
61	RY*(22)F2	62	0.000000276	-	9.087190362
62	BD*(1)Cl1-F2		0.000000449	-	-0.078779788

ALL PAPERS THAT YOU SAVE WILL NEVER BE NEEDED UNTIL SUCH TIME AS THEY ARE DISPOSED OF, WHEN THEY BECOME ESSENTIAL. -- JOHN CORCORAN IN PAUL DICKSON'S "THE OFFICIAL RULES"