WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	ClF₅
Symmetry	C4V
Basis	6-31G(d)
RB3LYP Energy	-958.983663591 Hartree
Dipole Moment	0.8321 Debye
Server	batch (467497)
CPU time	20.1 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	3.3900320	0.11307929568
b	3.3900320	0.11307929568
c	2.3184974	0.07733674875

Molecular Orbitals

Display Range		- / 94
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-101.96237 Hartree
2	A1	2	-24.79141 Hartree
3	A1	2	-24.74127 Hartree
4	B2	2	-24.74126 Hartree
5	E	2	-24.74126 Hartree
6	E	2	-24.74126 Hartree
7	A1	2	-9.82805 Hartree
8	E	2	-7.59106 Hartree
9	E	2	-7.59106 Hartree
10	A1	2	-7.58387 Hartree
11	A1	2	-1.35485 Hartree
12	A1	2	-1.22826 Hartree
13	E	2	-1.22422 Hartree
14	E	2	-1.22422 Hartree
15	B2	2	-1.18776 Hartree
16	A1	2	-0.93079 Hartree
17	E	2	-0.65792 Hartree
18	E	2	-0.65792 Hartree
19	A1	2	-0.65258 Hartree
20	E	2	-0.50616 Hartree
21	E	2	-0.50616 Hartree
22	B1	2	-0.49497 Hartree
23	B2	2	-0.47915 Hartree
24	A1	2	-0.45598 Hartree
25	E	2	-0.43562 Hartree
26	E	2	-0.43562 Hartree
27	B2	2	-0.43440 Hartree
28	E	2	-0.42501 Hartree
29	E	2	-0.42501 Hartree
30	A2	2	-0.40588 Hartree
31	A1	2	-0.37265 Hartree
32	A1	0	-0.16340 Hartree
33	E	0	-0.08645 Hartree
34	E	0	-0.08645 Hartree
35	A1	0	0.30514 Hartree
36	E	0	0.37019 Hartree
37	E	0	0.37019 Hartree
38	A1	0	0.44806 Hartree
39	B1	0	0.49982 Hartree
40	E	0	0.55192 Hartree
41	E	0	0.55192 Hartree
42	A1	0	0.74777 Hartree
43	B2	0	0.75452 Hartree
44	B2	0	1.02868 Hartree
45	A1	0	1.04951 Hartree
46	E	0	1.09067 Hartree
47	E	0	1.09067 Hartree
48	B1	0	1.09107 Hartree
49	A1	0	1.12112 Hartree
50	E	0	1.12329 Hartree
51	E	0	1.12329 Hartree
52	B2	0	1.17114 Hartree
53	E	0	1.24790 Hartree
54	E	0	1.24790 Hartree
55	A1	0	1.27858 Hartree
56	A2	0	1.36304 Hartree
57	E	0	1.40026 Hartree
58	E	0	1.40026 Hartree
59	B2	0	1.44683 Hartree
60	A1	0	1.46912 Hartree
61	B2	0	1.70962 Hartree
62	E	0	1.71554 Hartree
63	E	0	1.71554 Hartree
64	B1	0	1.73287 Hartree
65	E	0	1.79447 Hartree
66	E	0	1.79447 Hartree
67	A1	0	1.81390 Hartree
68	B1	0	1.81993 Hartree
69	A2	0	1.82522 Hartree
70	E	0	1.84402 Hartree
71	E	0	1.84402 Hartree
72	B2	0	1.87749 Hartree
73	E	0	1.88959 Hartree
74	E	0	1.88959 Hartree
75	A2	0	1.93286 Hartree
76	B1	0	1.93583 Hartree
77	B2	0	1.95361 Hartree
78	A1	0	1.95438 Hartree
79	E	0	1.95819 Hartree
80	E	0	1.95819 Hartree
81	A1	0	2.04449 Hartree
82	E	0	2.07027 Hartree
83	E	0	2.07027 Hartree
84	E	0	2.24850 Hartree
85	E	0	2.24850 Hartree
86	A1	0	2.57158 Hartree
87	B2	0	2.70817 Hartree
88	A1	0	2.88148 Hartree
89	B2	0	3.79133 Hartree
90	A1	0	3.83139 Hartree
91	E	0	4.32227 Hartree
92	E	0	4.32227 Hartree
93	A1	0	4.38093 Hartree
94	A1	0	6.40907 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	Cl	2.00553
2	F	-0.41700
3	F	-0.33755
4	F	-0.41700
5	F	-0.41700
6	F	-0.41700

Natural Atomic Orbitals

Display Range		- / 94
Orbital	Description	Occupancy	Energy	Actions
1	Cl1 Cor(1s)	1.999999927	-101.840971422 Hartree
2	Cl1 Cor(2s)	1.999991477	-9.948098223 Hartree
3	Cl1 Val(3s)	1.810535846	-0.919829516 Hartree
4	Cl1 Ryd(4s)	0.007207680	2.572648100 Hartree
5	Cl1 Ryd(5s)	0.000006336	4.361332444 Hartree
6	Cl1 Cor(2p)	1.999981906	-7.590925944 Hartree
7	Cl1 Val(3p)	0.906507123	-0.412241278 Hartree
8	Cl1 Ryd(4p)	0.008621144	0.511002888 Hartree
9	Cl1 Cor(2p)	1.999981906	-7.590925944 Hartree
10	Cl1 Val(3p)	0.906507123	-0.412241278 Hartree
11	Cl1 Ryd(4p)	0.008621144	0.511002888 Hartree
12	Cl1 Cor(2p)	1.999983009	-7.584458776 Hartree
13	Cl1 Val(3p)	1.216092073	-0.457111207 Hartree
14	Cl1 Ryd(4p)	0.012264602	0.408962549 Hartree
15	Cl1 Ryd(3d)	0.018419173	0.684075752 Hartree
16	Cl1 Ryd(3d)	0.015058555	0.690270115 Hartree
17	Cl1 Ryd(3d)	0.015058555	0.690270115 Hartree
18	Cl1 Ryd(3d)	0.036248576	0.925379963 Hartree
19	Cl1 Ryd(3d)	0.033382834	0.887516600 Hartree
20	F2 Cor(1s)	1.999999336	-24.741243843 Hartree
21	F2 Val(2s)	1.955689317	-1.142237897 Hartree
22	F2 Ryd(3s)	0.000860641	1.753985428 Hartree
23	F2 Ryd(4s)	0.000217312	3.617949378 Hartree
24	F2 Val(2p)	1.961425090	-0.438130089 Hartree
25	F2 Ryd(3p)	0.000560679	1.269146461 Hartree
26	F2 Val(2p)	1.532179309	-0.440966104 Hartree
27	F2 Ryd(3p)	0.000335282	1.803648150 Hartree
28	F2 Val(2p)	1.959252843	-0.438962274 Hartree
29	F2 Ryd(3p)	0.000350380	1.267519079 Hartree
30	F2 Ryd(3d)	0.001673123	1.850725545 Hartree
31	F2 Ryd(3d)	0.000047173	1.806292711 Hartree
32	F2 Ryd(3d)	0.001588277	1.857008354 Hartree
33	F2 Ryd(3d)	0.002083462	2.057914421 Hartree
34	F2 Ryd(3d)	0.000733786	1.913056037 Hartree
35	F3 Cor(1s)	1.999999274	-24.791390463 Hartree
36	F3 Val(2s)	1.957366763	-1.184409916 Hartree
37	F3 Ryd(3s)	0.005131154	1.727996129 Hartree
38	F3 Ryd(4s)	0.000190669	3.490251154 Hartree
39	F3 Val(2p)	1.971988614	-0.480132211 Hartree
40	F3 Ryd(3p)	0.000736783	1.247191807 Hartree
41	F3 Val(2p)	1.971988614	-0.480132211 Hartree
42	F3 Ryd(3p)	0.000736783	1.247191807 Hartree
43	F3 Val(2p)	1.420704696	-0.482853098 Hartree
44	F3 Ryd(3p)	0.000897234	1.908697587 Hartree
45	F3 Ryd(3d)	0.000083198	1.772121284 Hartree
46	F3 Ryd(3d)	0.002058341	1.825310767 Hartree
47	F3 Ryd(3d)	0.002058341	1.825310767 Hartree
48	F3 Ryd(3d)	0.000097385	1.827715446 Hartree
49	F3 Ryd(3d)	0.003509126	2.137060153 Hartree
50	F4 Cor(1s)	1.999999336	-24.741243843 Hartree
51	F4 Val(2s)	1.955689317	-1.142237897 Hartree
52	F4 Ryd(3s)	0.000860641	1.753985428 Hartree
53	F4 Ryd(4s)	0.000217312	3.617949378 Hartree
54	F4 Val(2p)	1.532179309	-0.440966104 Hartree
55	F4 Ryd(3p)	0.000335282	1.803648150 Hartree
56	F4 Val(2p)	1.961425090	-0.438130089 Hartree
57	F4 Ryd(3p)	0.000560679	1.269146461 Hartree
58	F4 Val(2p)	1.959252843	-0.438962274 Hartree
59	F4 Ryd(3p)	0.000350380	1.267519079 Hartree
60	F4 Ryd(3d)	0.001673123	1.850725545 Hartree
61	F4 Ryd(3d)	0.001588277	1.857008354 Hartree
62	F4 Ryd(3d)	0.000047173	1.806292711 Hartree
63	F4 Ryd(3d)	0.002083462	2.057914421 Hartree
64	F4 Ryd(3d)	0.000733786	1.913056037 Hartree
65	F5 Cor(1s)	1.999999336	-24.741243843 Hartree
66	F5 Val(2s)	1.955689317	-1.142237897 Hartree
67	F5 Ryd(3s)	0.000860641	1.753985428 Hartree
68	F5 Ryd(4s)	0.000217312	3.617949378 Hartree
69	F5 Val(2p)	1.961425090	-0.438130089 Hartree
70	F5 Ryd(3p)	0.000560679	1.269146461 Hartree
71	F5 Val(2p)	1.532179309	-0.440966104 Hartree
72	F5 Ryd(3p)	0.000335282	1.803648150 Hartree
73	F5 Val(2p)	1.959252843	-0.438962274 Hartree
74	F5 Ryd(3p)	0.000350380	1.267519079 Hartree
75	F5 Ryd(3d)	0.001673123	1.850725545 Hartree
76	F5 Ryd(3d)	0.000047173	1.806292711 Hartree
77	F5 Ryd(3d)	0.001588277	1.857008354 Hartree
78	F5 Ryd(3d)	0.002083462	2.057914421 Hartree
79	F5 Ryd(3d)	0.000733786	1.913056037 Hartree
80	F6 Cor(1s)	1.999999336	-24.741243843 Hartree
81	F6 Val(2s)	1.955689317	-1.142237897 Hartree
82	F6 Ryd(3s)	0.000860641	1.753985428 Hartree
83	F6 Ryd(4s)	0.000217312	3.617949378 Hartree
84	F6 Val(2p)	1.532179309	-0.440966104 Hartree
85	F6 Ryd(3p)	0.000335282	1.803648150 Hartree
86	F6 Val(2p)	1.961425090	-0.438130089 Hartree
87	F6 Ryd(3p)	0.000560679	1.269146461 Hartree
88	F6 Val(2p)	1.959252843	-0.438962274 Hartree
89	F6 Ryd(3p)	0.000350380	1.267519079 Hartree
90	F6 Ryd(3d)	0.001673123	1.850725545 Hartree
91	F6 Ryd(3d)	0.001588277	1.857008354 Hartree
92	F6 Ryd(3d)	0.000047173	1.806292711 Hartree
93	F6 Ryd(3d)	0.002083462	2.057914421 Hartree
94	F6 Ryd(3d)	0.000733786	1.913056037 Hartree

Natural Hybrid Orbitals

Display Range		- / 94
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)Cl1 s(100.00%)	1.999999927	-101.840971422 Hartree
2	CR(2)Cl1 s(100.00%)	1.999991477	-9.948098223 Hartree
3	CR(3)Cl1 s(0.00%)p1.00(100.00%)	1.999981906	-7.590925944 Hartree
4	CR(4)Cl1 s(0.00%)p1.00(100.00%)	1.999981906	-7.590925944 Hartree
5	CR(5)Cl1 s(0.00%)p1.00(100.00%)	1.999983009	-7.584458776 Hartree
6	CR(1)F2 s(100.00%)	1.999999336	-24.741243843 Hartree
7	CR(1)F3 s(100.00%)	1.999999274	-24.791390463 Hartree
8	CR(1)F4 s(100.00%)	1.999999336	-24.741243843 Hartree
9	CR(1)F5 s(100.00%)	1.999999336	-24.741243843 Hartree
10	CR(1)F6 s(100.00%)	1.999999336	-24.741243843 Hartree
11	LP(1)Cl1 s(80.67%)p0.24(19.28%)d0.00(0.05%)	1.998030476	-0.851137506 Hartree
12	LP(1)F2 s(87.28%)p0.15(12.72%)d0.00(0.00%)	1.998079443	-1.041263702 Hartree
13	LP(2)F2 s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.962876954	-0.439169951 Hartree
14	LP(3)F2 s(4.73%)p20.12(95.20%)d0.01(0.07%)	1.958808578	-0.472756447 Hartree
15	LP(4)F2 s(7.98%)p11.52(91.85%)d0.02(0.18%)	1.494589736	-0.510808779 Hartree
16	LP(1)F3 s(93.44%)p0.07(6.56%)d0.00(0.00%)	1.998071140	-1.125247961 Hartree
17	LP(2)F3 s(0.00%)p1.00(99.91%)d0.00(0.09%)	1.973763642	-0.481406562 Hartree
18	LP(3)F3 s(0.00%)p1.00(99.91%)d0.00(0.09%)	1.973763642	-0.481406562 Hartree
19	LP(1)F4 s(87.28%)p0.15(12.72%)d0.00(0.00%)	1.998079443	-1.041263702 Hartree
20	LP(2)F4 s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.962876954	-0.439169951 Hartree
21	LP(3)F4 s(4.73%)p20.12(95.20%)d0.01(0.07%)	1.958808578	-0.472756447 Hartree
22	LP(4)F4 s(7.98%)p11.52(91.85%)d0.02(0.18%)	1.494589736	-0.510808779 Hartree
23	LP(1)F5 s(87.28%)p0.15(12.72%)d0.00(0.00%)	1.998079443	-1.041263702 Hartree
24	LP(2)F5 s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.962876954	-0.439169951 Hartree
25	LP(3)F5 s(4.73%)p20.12(95.20%)d0.01(0.07%)	1.958808578	-0.472756447 Hartree
26	LP(1)F6 s(87.28%)p0.15(12.72%)d0.00(0.00%)	1.998079443	-1.041263702 Hartree
27	LP(2)F6 s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.962876954	-0.439169951 Hartree
28	LP(3)F6 s(4.73%)p20.12(95.20%)d0.01(0.07%)	1.958808578	-0.472756447 Hartree
29	BD(1)Cl1(F3) 1s(17.05%)p4.74(80.72%)d0.13(2.23%)	1.001567777	-0.476024720 Hartree
30	BD(1)F3(Cl1) 3s(6.57%)p14.18(93.18%)d0.04(0.24%)	1.383086289	-0.540869174 Hartree
31	BD(1)Cl1(F5) 1s(1.03%)p93.87(96.63%)d2.27(2.34%)	0.891824209	-0.383283435 Hartree
32	BD(1)F5(Cl1) 5s(7.97%)p11.52(91.85%)d0.02(0.18%)	1.494541018	-0.510406909 Hartree
33	BD(1)Cl1(F6) 1s(1.03%)p93.87(96.63%)d2.27(2.34%)	0.891824209	-0.383283435 Hartree
34	BD(1)F6(Cl1) 6s(7.97%)p11.52(91.85%)d0.02(0.18%)	1.494541018	-0.510406909 Hartree
35	RY(1)Cl1 s(4.18%)p4.86(20.31%)d18.08(75.51%)	0.085043037	0.704343081 Hartree
36	RY(2)Cl1 s(0.00%)p1.00(2.68%)d36.32(97.32%)	0.057242173	0.891603384 Hartree
37	RY(3)Cl1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.018419173	0.684075752 Hartree
38	RY(4)Cl1 s(0.00%)p1.00(13.34%)d6.50(86.66%)	0.014976065	0.619917390 Hartree
39	RY(5)Cl1 s(0.00%)p1.00(13.38%)d6.47(86.62%)	0.014976974	0.619564202 Hartree
40	RY(6)Cl1 s(0.00%)p1.00(86.52%)d0.16(13.48%)	0.007388331	0.582254520 Hartree
41	RY(7)Cl1 s(0.02%)p99.99(86.68%)d99.99(13.30%)	0.007387175	0.581735067 Hartree
42	RY(8)Cl1 s(21.84%)p3.21(70.12%)d0.37(8.04%)	0.005645294	1.072434565 Hartree
43	RY(9)Cl1 s(74.22%)p0.18(13.70%)d0.16(12.08%)	0.000204513	2.025025631 Hartree
44	RY(10)Cl1 s(99.97%)p0.00(0.00%)d0.00(0.02%)	0.000001358	4.353813638 Hartree
45	RY(1)F2 s(78.08%)p0.26(20.55%)d0.02(1.37%)	0.001029448	2.219620883 Hartree
46	RY(2)F2 s(0.00%)p1.00(73.38%)d0.36(26.62%)	0.000726441	1.490813578 Hartree
47	RY(3)F2 s(7.89%)p10.53(83.06%)d1.15(9.05%)	0.000384476	1.478939147 Hartree
48	RY(4)F2 s(56.74%)p0.09(5.37%)d0.67(37.89%)	0.000199662	2.667277440 Hartree
49	RY(5)F2 s(10.51%)p1.05(11.05%)d7.46(78.44%)	0.000148057	2.034322611 Hartree
50	RY(6)F2 s(0.00%)p1.00(24.33%)d3.11(75.67%)	0.000067604	1.645902408 Hartree
51	RY(7)F2 s(12.29%)p1.32(16.20%)d5.82(71.51%)	0.000034183	1.963871553 Hartree
52	RY(8)F2 s(0.00%)p1.00(2.36%)d41.33(97.64%)	0.000035065	1.790488593 Hartree
53	RY(9)F2 s(2.94%)p1.61(4.71%)d31.46(92.35%)	0.000015443	2.142359130 Hartree
54	RY(10)F2 s(31.57%)p1.88(59.29%)d0.29(9.13%)	0.000001584	1.767352736 Hartree
55	RY(1)F3 s(87.10%)p0.15(12.90%)d0.00(0.00%)	0.006411421	2.252091681 Hartree
56	RY(2)F3 s(0.00%)p1.00(77.08%)d0.30(22.92%)	0.000920339	1.453916698 Hartree
57	RY(3)F3 s(0.00%)p1.00(77.08%)d0.30(22.92%)	0.000920339	1.453916698 Hartree
58	RY(4)F3 s(63.90%)p0.39(24.69%)d0.18(11.40%)	0.000204271	2.443541372 Hartree
59	RY(5)F3 s(0.00%)p1.00(23.01%)d3.35(76.99%)	0.000099756	1.619860227 Hartree
60	RY(6)F3 s(0.00%)p1.00(23.01%)d3.35(76.99%)	0.000099756	1.619860227 Hartree
61	RY(7)F3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000097385	1.827715446 Hartree
62	RY(8)F3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000083198	1.772121284 Hartree
63	RY(9)F3 s(15.82%)p0.01(0.17%)d5.31(84.01%)	0.000023503	2.474759211 Hartree
64	RY(10)F3 s(33.17%)p1.88(62.49%)d0.13(4.34%)	0.000003019	2.092466879 Hartree
65	RY(1)F4 s(78.08%)p0.26(20.55%)d0.02(1.37%)	0.001029448	2.219620883 Hartree
66	RY(2)F4 s(0.00%)p1.00(73.38%)d0.36(26.62%)	0.000726441	1.490813578 Hartree
67	RY(3)F4 s(7.89%)p10.53(83.06%)d1.15(9.05%)	0.000384476	1.478939147 Hartree
68	RY(4)F4 s(56.74%)p0.09(5.37%)d0.67(37.89%)	0.000199662	2.667277439 Hartree
69	RY(5)F4 s(10.51%)p1.05(11.05%)d7.46(78.44%)	0.000148057	2.034322611 Hartree
70	RY(6)F4 s(0.00%)p1.00(24.33%)d3.11(75.67%)	0.000067604	1.645902408 Hartree
71	RY(7)F4 s(0.00%)p1.00(2.36%)d41.33(97.64%)	0.000035065	1.790488593 Hartree
72	RY(8)F4 s(12.29%)p1.32(16.20%)d5.82(71.51%)	0.000034183	1.963871552 Hartree
73	RY(9)F4 s(2.94%)p1.61(4.71%)d31.46(92.35%)	0.000015443	2.142359130 Hartree
74	RY(10)F4 s(31.57%)p1.88(59.29%)d0.29(9.13%)	0.000001584	1.767352737 Hartree
75	RY(1)F5 s(78.03%)p0.27(20.78%)d0.02(1.19%)	0.001074747	2.221979015 Hartree
76	RY(2)F5 s(0.00%)p1.00(73.38%)d0.36(26.62%)	0.000726441	1.490813578 Hartree
77	RY(3)F5 s(7.82%)p10.61(83.03%)d1.17(9.15%)	0.000385839	1.481491928 Hartree
78	RY(4)F5 s(56.37%)p0.09(5.28%)d0.68(38.35%)	0.000199732	2.664568709 Hartree
79	RY(5)F5 s(11.00%)p1.00(11.01%)d7.09(77.99%)	0.000149907	2.029499208 Hartree
80	RY(6)F5 s(0.00%)p1.00(24.33%)d3.11(75.67%)	0.000067604	1.645902408 Hartree
81	RY(7)F5 s(12.26%)p1.32(16.17%)d5.84(71.57%)	0.000034280	1.965558560 Hartree
82	RY(8)F5 s(0.00%)p1.00(2.36%)d41.33(97.64%)	0.000035065	1.790488593 Hartree
83	RY(9)F5 s(2.86%)p1.65(4.74%)d32.27(92.40%)	0.000015471	2.141505009 Hartree
84	RY(10)F5 s(31.68%)p1.87(59.23%)d0.29(9.10%)	0.000001595	1.768739201 Hartree
85	RY(1)F6 s(78.03%)p0.27(20.78%)d0.02(1.19%)	0.001074747	2.221979015 Hartree
86	RY(2)F6 s(0.00%)p1.00(73.38%)d0.36(26.62%)	0.000726441	1.490813578 Hartree
87	RY(3)F6 s(7.82%)p10.61(83.03%)d1.17(9.15%)	0.000385839	1.481491928 Hartree
88	RY(4)F6 s(56.37%)p0.09(5.28%)d0.68(38.35%)	0.000199732	2.664568709 Hartree
89	RY(5)F6 s(11.00%)p1.00(11.01%)d7.09(77.99%)	0.000149907	2.029499208 Hartree
90	RY(6)F6 s(0.00%)p1.00(24.33%)d3.11(75.67%)	0.000067604	1.645902408 Hartree
91	RY(7)F6 s(0.00%)p1.00(2.36%)d41.33(97.64%)	0.000035065	1.790488593 Hartree
92	RY(8)F6 s(12.26%)p1.32(16.17%)d5.84(71.57%)	0.000034280	1.965558560 Hartree
93	RY(9)F6 s(2.86%)p1.65(4.74%)d32.27(92.40%)	0.000015471	2.141505009 Hartree
94	RY(10)F6 s(31.68%)p1.87(59.23%)d0.29(9.10%)	0.000001595	1.768739201 Hartree

Natural Bond Orbitals

Display Range		- / 94
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)Cl1	194	1.999999927	-101.840971422 Hartree
2	CR(2)Cl1	195	1.999991477	-9.948098223 Hartree
3	CR(3)Cl1	196	1.999981906	-7.590925944 Hartree
4	CR(4)Cl1	197	1.999981906	-7.590925944 Hartree
5	CR(5)Cl1	198	1.999983009	-7.584458776 Hartree
6	CR(1)F2	199	1.999999336	-24.741243843 Hartree
7	CR(1)F3	200	1.999999274	-24.791390463 Hartree
8	CR(1)F4	201	1.999999336	-24.741243843 Hartree
9	CR(1)F5	202	1.999999336	-24.741243843 Hartree
10	CR(1)F6	203	1.999999336	-24.741243843 Hartree
11	LP(1)Cl1	204	1.998030476	-0.851137506 Hartree
12	LP(1)F2	205	1.998079443	-1.041263702 Hartree
13	LP(2)F2	206	1.962876954	-0.439169951 Hartree
14	LP(3)F2	207	1.958808578	-0.472756447 Hartree
15	LP(4)F2	208	1.494589736	-0.510808779 Hartree
16	LP(1)F3	209	1.998071140	-1.125247961 Hartree
17	LP(2)F3	210	1.973763642	-0.481406562 Hartree
18	LP(3)F3	211	1.973763642	-0.481406562 Hartree
19	LP(1)F4	212	1.998079443	-1.041263702 Hartree
20	LP(2)F4	213	1.962876954	-0.439169951 Hartree
21	LP(3)F4	214	1.958808578	-0.472756447 Hartree
22	LP(4)F4	215	1.494589736	-0.510808779 Hartree
23	LP(1)F5	216	1.998079443	-1.041263702 Hartree
24	LP(2)F5	217	1.962876954	-0.439169951 Hartree
25	LP(3)F5	218	1.958808578	-0.472756447 Hartree
26	LP(1)F6	219	1.998079443	-1.041263702 Hartree
27	LP(2)F6	220	1.962876954	-0.439169951 Hartree
28	LP(3)F6	221	1.958808578	-0.472756447 Hartree
29	BD(1)Cl1-F3	222, 223	1.965276934	-0.829071416 Hartree
30	BD(1)Cl1-F5	224, 225	1.981799232	-0.728842604 Hartree
31	BD(1)Cl1-F6	226, 227	1.981799232	-0.728842604 Hartree
32	BD*(1)Cl1-F3		0.419377131	-0.187822479 Hartree
33	BD*(1)Cl1-F5		0.404565995	-0.164847740 Hartree
34	BD*(1)Cl1-F6		0.404565995	-0.164847740 Hartree
35	RY(1)Cl1	228	0.085043037	0.704343081 Hartree
36	RY(2)Cl1	229	0.057242173	0.891603384 Hartree
37	RY(3)Cl1	230	0.018419173	0.684075752 Hartree
38	RY(4)Cl1	231	0.014976065	0.619917390 Hartree
39	RY(5)Cl1	232	0.014976974	0.619564202 Hartree
40	RY(6)Cl1	233	0.007388331	0.582254520 Hartree
41	RY(7)Cl1	234	0.007387175	0.581735067 Hartree
42	RY(8)Cl1	235	0.005645294	1.072434565 Hartree
43	RY(9)Cl1	236	0.000204513	2.025025631 Hartree
44	RY(10)Cl1	237	0.000001358	4.353813638 Hartree
45	RY(1)F2	238	0.001029448	2.219620883 Hartree
46	RY(2)F2	239	0.000726441	1.490813578 Hartree
47	RY(3)F2	240	0.000384476	1.478939147 Hartree
48	RY(4)F2	241	0.000199662	2.667277440 Hartree
49	RY(5)F2	242	0.000148057	2.034322611 Hartree
50	RY(6)F2	243	0.000067604	1.645902408 Hartree
51	RY(7)F2	244	0.000034183	1.963871553 Hartree
52	RY(8)F2	245	0.000035065	1.790488593 Hartree
53	RY(9)F2	246	0.000015443	2.142359130 Hartree
54	RY(10)F2	247	0.000001584	1.767352736 Hartree
55	RY(1)F3	248	0.006411421	2.252091681 Hartree
56	RY(2)F3	249	0.000920339	1.453916698 Hartree
57	RY(3)F3	250	0.000920339	1.453916698 Hartree
58	RY(4)F3	251	0.000204271	2.443541372 Hartree
59	RY(5)F3	252	0.000099756	1.619860227 Hartree
60	RY(6)F3	253	0.000099756	1.619860227 Hartree
61	RY(7)F3	254	0.000097385	1.827715446 Hartree
62	RY(8)F3	255	0.000083198	1.772121284 Hartree
63	RY(9)F3	256	0.000023503	2.474759211 Hartree
64	RY(10)F3	257	0.000003019	2.092466879 Hartree
65	RY(1)F4	258	0.001029448	2.219620883 Hartree
66	RY(2)F4	259	0.000726441	1.490813578 Hartree
67	RY(3)F4	260	0.000384476	1.478939147 Hartree
68	RY(4)F4	261	0.000199662	2.667277439 Hartree
69	RY(5)F4	262	0.000148057	2.034322611 Hartree
70	RY(6)F4	263	0.000067604	1.645902408 Hartree
71	RY(7)F4	264	0.000035065	1.790488593 Hartree
72	RY(8)F4	265	0.000034183	1.963871552 Hartree
73	RY(9)F4	266	0.000015443	2.142359130 Hartree
74	RY(10)F4	267	0.000001584	1.767352737 Hartree
75	RY(1)F5	268	0.001074747	2.221979015 Hartree
76	RY(2)F5	269	0.000726441	1.490813578 Hartree
77	RY(3)F5	270	0.000385839	1.481491928 Hartree
78	RY(4)F5	271	0.000199732	2.664568709 Hartree
79	RY(5)F5	272	0.000149907	2.029499208 Hartree
80	RY(6)F5	273	0.000067604	1.645902408 Hartree
81	RY(7)F5	274	0.000034280	1.965558560 Hartree
82	RY(8)F5	275	0.000035065	1.790488593 Hartree
83	RY(9)F5	276	0.000015471	2.141505009 Hartree
84	RY(10)F5	277	0.000001595	1.768739201 Hartree
85	RY(1)F6	278	0.001074747	2.221979015 Hartree
86	RY(2)F6	279	0.000726441	1.490813578 Hartree
87	RY(3)F6	280	0.000385839	1.481491928 Hartree
88	RY(4)F6	281	0.000199732	2.664568709 Hartree
89	RY(5)F6	282	0.000149907	2.029499208 Hartree
90	RY(6)F6	283	0.000067604	1.645902408 Hartree
91	RY(7)F6	284	0.000035065	1.790488593 Hartree
92	RY(8)F6	285	0.000034280	1.965558560 Hartree
93	RY(9)F6	286	0.000015471	2.141505009 Hartree
94	RY(10)F6	287	0.000001595	1.768739201 Hartree

Quote

Just remember, when you're over the hill, you begin to pick up speed. -- Charles Schulz

WebMO Job Summary

456308: ClF5, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote