WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	Cl3F2P
Symmetry	D3H
Basis	6-31G(d)
RB3LYP Energy	-1921.69092319 Hartree
Dipole Moment	0.0000 Debye
Server	batch (413479)
CPU time	58.5 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	P	0.921770
2	Cl	-0.088442
3	F	-0.328222
4	F	-0.328222
5	Cl	-0.088442
6	Cl	-0.088442

Molecular Orbitals

Display Range		- / 106
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1'	2	-101.58396 Hartree
2	E'	2	-101.58396 Hartree
3	E'	2	-101.58396 Hartree
4	A1'	2	-77.34945 Hartree
5	A2"	2	-24.72755 Hartree
6	A1'	2	-24.72755 Hartree
7	E'	2	-9.50378 Hartree
8	E'	2	-9.50378 Hartree
9	A1'	2	-9.50377 Hartree
10	E'	2	-7.26713 Hartree
11	E'	2	-7.26713 Hartree
12	A1'	2	-7.26710 Hartree
13	A2'	2	-7.25850 Hartree
14	E'	2	-7.25849 Hartree
15	E'	2	-7.25849 Hartree
16	E"	2	-7.25681 Hartree
17	E"	2	-7.25681 Hartree
18	A2"	2	-7.25681 Hartree
19	A1'	2	-6.78902 Hartree
20	E'	2	-4.95287 Hartree
21	E'	2	-4.95287 Hartree
22	A2"	2	-4.95217 Hartree
23	A1'	2	-1.24338 Hartree
24	A2"	2	-1.22712 Hartree
25	A1'	2	-0.90541 Hartree
26	E'	2	-0.87486 Hartree
27	E'	2	-0.87486 Hartree
28	A1'	2	-0.66911 Hartree
29	A2"	2	-0.56842 Hartree
30	E'	2	-0.53444 Hartree
31	E'	2	-0.53444 Hartree
32	E"	2	-0.47906 Hartree
33	E"	2	-0.47906 Hartree
34	A1'	2	-0.44225 Hartree
35	E'	2	-0.40700 Hartree
36	E'	2	-0.40700 Hartree
37	E'	2	-0.38223 Hartree
38	E'	2	-0.38223 Hartree
39	A2"	2	-0.36310 Hartree
40	A2'	2	-0.35535 Hartree
41	E"	2	-0.34437 Hartree
42	E"	2	-0.34437 Hartree
43	A1'	0	-0.09700 Hartree
44	E'	0	-0.02844 Hartree
45	E'	0	-0.02844 Hartree
46	A2"	0	0.12185 Hartree
47	E'	0	0.21775 Hartree
48	E'	0	0.21775 Hartree
49	A1'	0	0.23895 Hartree
50	E'	0	0.34408 Hartree
51	E'	0	0.34408 Hartree
52	A2"	0	0.35117 Hartree
53	A1'	0	0.38296 Hartree
54	E'	0	0.43525 Hartree
55	E'	0	0.43525 Hartree
56	E"	0	0.44636 Hartree
57	E"	0	0.44636 Hartree
58	A2"	0	0.47492 Hartree
59	E"	0	0.49243 Hartree
60	E"	0	0.49243 Hartree
61	A2'	0	0.49884 Hartree
62	E'	0	0.54626 Hartree
63	E'	0	0.54626 Hartree
64	A1'	0	0.63118 Hartree
65	E'	0	0.66422 Hartree
66	E'	0	0.66422 Hartree
67	A1'	0	0.78594 Hartree
68	A2'	0	0.80359 Hartree
69	E'	0	0.82432 Hartree
70	E'	0	0.82432 Hartree
71	E"	0	0.82638 Hartree
72	E"	0	0.82638 Hartree
73	A1"	0	0.82695 Hartree
74	A1'	0	0.85188 Hartree
75	E"	0	0.88398 Hartree
76	E"	0	0.88398 Hartree
77	A2"	0	0.92969 Hartree
78	E'	0	0.98366 Hartree
79	E'	0	0.98366 Hartree
80	A1'	0	1.18159 Hartree
81	E'	0	1.21247 Hartree
82	E'	0	1.21247 Hartree
83	E"	0	1.27754 Hartree
84	E"	0	1.27754 Hartree
85	A2"	0	1.29210 Hartree
86	A1'	0	1.29897 Hartree
87	E'	0	1.34798 Hartree
88	E'	0	1.34798 Hartree
89	A1'	0	1.67002 Hartree
90	E"	0	1.80457 Hartree
91	E"	0	1.80457 Hartree
92	E'	0	1.83016 Hartree
93	E'	0	1.83016 Hartree
94	E'	0	1.86721 Hartree
95	E'	0	1.86721 Hartree
96	A2"	0	1.89404 Hartree
97	E"	0	2.06054 Hartree
98	E"	0	2.06054 Hartree
99	A2"	0	2.54961 Hartree
100	A1'	0	2.78116 Hartree
101	A1'	0	3.53919 Hartree
102	A1'	0	3.94392 Hartree
103	E'	0	4.22597 Hartree
104	E'	0	4.22597 Hartree
105	A1'	0	4.27206 Hartree
106	A2"	0	4.85523 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	P	1.77497
2	Cl	-0.21376
3	F	-0.56685
4	F	-0.56685
5	Cl	-0.21376
6	Cl	-0.21376

Natural Atomic Orbitals

Display Range		- / 106
Orbital	Description	Occupancy	Energy	Actions
1	P1 Cor(1s)	1.999999907	-75.056156964 Hartree
2	P1 Cor(2s)	1.999992493	-9.082099614 Hartree
3	P1 Val(3s)	1.075990871	-0.484644115 Hartree
4	P1 Ryd(4s)	0.002663284	0.368498556 Hartree
5	P1 Ryd(5s)	0.000023630	3.425305955 Hartree
6	P1 Cor(2p)	1.999993254	-4.952831477 Hartree
7	P1 Val(3p)	0.749632014	-0.225881795 Hartree
8	P1 Ryd(4p)	0.017253991	0.301463121 Hartree
9	P1 Cor(2p)	1.999993254	-4.952831477 Hartree
10	P1 Val(3p)	0.749632014	-0.225881795 Hartree
11	P1 Ryd(4p)	0.017253991	0.301463121 Hartree
12	P1 Cor(2p)	1.999986083	-4.952121985 Hartree
13	P1 Val(3p)	0.469342379	-0.057501658 Hartree
14	P1 Ryd(4p)	0.016160956	0.368048290 Hartree
15	P1 Ryd(3d)	0.026937507	0.643238386 Hartree
16	P1 Ryd(3d)	0.018906484	0.625733960 Hartree
17	P1 Ryd(3d)	0.018906484	0.625733960 Hartree
18	P1 Ryd(3d)	0.026937507	0.643238386 Hartree
19	P1 Ryd(3d)	0.035424680	0.995735106 Hartree
20	Cl2 Cor(1s)	1.999999995	-101.512722128 Hartree
21	Cl2 Cor(2s)	1.999992007	-9.574569803 Hartree
22	Cl2 Val(3s)	1.895836866	-0.791240501 Hartree
23	Cl2 Ryd(4s)	0.001424848	0.687271652 Hartree
24	Cl2 Ryd(5s)	0.000015242	4.207276220 Hartree
25	Cl2 Cor(2p)	1.999995869	-7.258468184 Hartree
26	Cl2 Val(3p)	1.908396818	-0.359347145 Hartree
27	Cl2 Ryd(4p)	0.000240039	0.492634934 Hartree
28	Cl2 Cor(2p)	1.999990744	-7.267125207 Hartree
29	Cl2 Val(3p)	1.429033255	-0.358486053 Hartree
30	Cl2 Ryd(4p)	0.001327050	0.520030662 Hartree
31	Cl2 Cor(2p)	1.999996934	-7.256788258 Hartree
32	Cl2 Val(3p)	1.966116136	-0.356280904 Hartree
33	Cl2 Ryd(4p)	0.000659983	0.498481595 Hartree
34	Cl2 Ryd(3d)	0.002129791	0.864089220 Hartree
35	Cl2 Ryd(3d)	0.000034102	0.827307054 Hartree
36	Cl2 Ryd(3d)	0.001862156	0.867736400 Hartree
37	Cl2 Ryd(3d)	0.004685581	0.943747941 Hartree
38	Cl2 Ryd(3d)	0.002017866	0.874209230 Hartree
39	F3 Cor(1s)	1.999998938	-24.727482460 Hartree
40	F3 Val(2s)	1.907020795	-1.108735601 Hartree
41	F3 Ryd(3s)	0.001957513	1.757181863 Hartree
42	F3 Ryd(4s)	0.000116921	3.921541825 Hartree
43	F3 Val(2p)	1.949911781	-0.439414501 Hartree
44	F3 Ryd(3p)	0.000278236	1.291972443 Hartree
45	F3 Val(2p)	1.949911781	-0.439414501 Hartree
46	F3 Ryd(3p)	0.000278236	1.291972443 Hartree
47	F3 Val(2p)	1.748577430	-0.475935307 Hartree
48	F3 Ryd(3p)	0.000265813	1.843934019 Hartree
49	F3 Ryd(3d)	0.000056599	1.816623592 Hartree
50	F3 Ryd(3d)	0.002273337	1.890594167 Hartree
51	F3 Ryd(3d)	0.002273337	1.890594167 Hartree
52	F3 Ryd(3d)	0.000056599	1.816623592 Hartree
53	F3 Ryd(3d)	0.003874369	2.306132433 Hartree
54	F4 Cor(1s)	1.999998938	-24.727482460 Hartree
55	F4 Val(2s)	1.907020795	-1.108735601 Hartree
56	F4 Ryd(3s)	0.001957513	1.757181863 Hartree
57	F4 Ryd(4s)	0.000116921	3.921541825 Hartree
58	F4 Val(2p)	1.949911781	-0.439414501 Hartree
59	F4 Ryd(3p)	0.000278236	1.291972443 Hartree
60	F4 Val(2p)	1.949911781	-0.439414501 Hartree
61	F4 Ryd(3p)	0.000278236	1.291972443 Hartree
62	F4 Val(2p)	1.748577430	-0.475935307 Hartree
63	F4 Ryd(3p)	0.000265813	1.843934019 Hartree
64	F4 Ryd(3d)	0.000056599	1.816623592 Hartree
65	F4 Ryd(3d)	0.002273337	1.890594167 Hartree
66	F4 Ryd(3d)	0.002273337	1.890594167 Hartree
67	F4 Ryd(3d)	0.000056599	1.816623592 Hartree
68	F4 Ryd(3d)	0.003874369	2.306132433 Hartree
69	Cl5 Cor(1s)	1.999999995	-101.512722127 Hartree
70	Cl5 Cor(2s)	1.999992007	-9.574569803 Hartree
71	Cl5 Val(3s)	1.895836866	-0.791240501 Hartree
72	Cl5 Ryd(4s)	0.001424848	0.687271652 Hartree
73	Cl5 Ryd(5s)	0.000015242	4.207276220 Hartree
74	Cl5 Cor(2p)	1.999992025	-7.264960952 Hartree
75	Cl5 Val(3p)	1.548874145	-0.358701326 Hartree
76	Cl5 Ryd(4p)	0.001055297	0.513181730 Hartree
77	Cl5 Cor(2p)	1.999994588	-7.260632440 Hartree
78	Cl5 Val(3p)	1.788555927	-0.359131872 Hartree
79	Cl5 Ryd(4p)	0.000511791	0.499483866 Hartree
80	Cl5 Cor(2p)	1.999996934	-7.256788258 Hartree
81	Cl5 Val(3p)	1.966116136	-0.356280904 Hartree
82	Cl5 Ryd(4p)	0.000659983	0.498481595 Hartree
83	Cl5 Ryd(3d)	0.004046634	0.923833261 Hartree
84	Cl5 Ryd(3d)	0.001405143	0.857629064 Hartree
85	Cl5 Ryd(3d)	0.000491116	0.837414390 Hartree
86	Cl5 Ryd(3d)	0.002768739	0.884003900 Hartree
87	Cl5 Ryd(3d)	0.002017866	0.874209230 Hartree
88	Cl6 Cor(1s)	1.999999995	-101.512722127 Hartree
89	Cl6 Cor(2s)	1.999992007	-9.574569803 Hartree
90	Cl6 Val(3s)	1.895836866	-0.791240501 Hartree
91	Cl6 Ryd(4s)	0.001424848	0.687271652 Hartree
92	Cl6 Ryd(5s)	0.000015242	4.207276220 Hartree
93	Cl6 Cor(2p)	1.999992025	-7.264960952 Hartree
94	Cl6 Val(3p)	1.548874145	-0.358701326 Hartree
95	Cl6 Ryd(4p)	0.001055297	0.513181730 Hartree
96	Cl6 Cor(2p)	1.999994588	-7.260632440 Hartree
97	Cl6 Val(3p)	1.788555927	-0.359131872 Hartree
98	Cl6 Ryd(4p)	0.000511791	0.499483866 Hartree
99	Cl6 Cor(2p)	1.999996934	-7.256788258 Hartree
100	Cl6 Val(3p)	1.966116136	-0.356280904 Hartree
101	Cl6 Ryd(4p)	0.000659983	0.498481595 Hartree
102	Cl6 Ryd(3d)	0.004046634	0.923833261 Hartree
103	Cl6 Ryd(3d)	0.001405143	0.857629064 Hartree
104	Cl6 Ryd(3d)	0.000491116	0.837414390 Hartree
105	Cl6 Ryd(3d)	0.002768739	0.884003900 Hartree
106	Cl6 Ryd(3d)	0.002017866	0.874209230 Hartree

Natural Hybrid Orbitals

Display Range		- / 106
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)P1 s(100.00%)	1.999999907	-75.056156964 Hartree
2	CR(2)P1 s(100.00%)	1.999992493	-9.082099614 Hartree
3	CR(3)P1 s(0.00%)p1.00(100.00%)	1.999993254	-4.952831477 Hartree
4	CR(4)P1 s(0.00%)p1.00(100.00%)	1.999993254	-4.952831477 Hartree
5	CR(5)P1 s(0.00%)p1.00(100.00%)	1.999986083	-4.952121985 Hartree
6	CR(1)Cl2 s(100.00%)	1.999999995	-101.512722128 Hartree
7	CR(2)Cl2 s(100.00%)	1.999992007	-9.574569803 Hartree
8	CR(3)Cl2 s(0.00%)p1.00(100.00%)	1.999995869	-7.258468184 Hartree
9	CR(4)Cl2 s(0.00%)p1.00(100.00%)	1.999990744	-7.267125207 Hartree
10	CR(5)Cl2 s(0.00%)p1.00(100.00%)	1.999996934	-7.256788258 Hartree
11	CR(1)F3 s(100.00%)	1.999998938	-24.727482460 Hartree
12	CR(1)F4 s(100.00%)	1.999998938	-24.727482460 Hartree
13	CR(1)Cl5 s(100.00%)	1.999999995	-101.512722127 Hartree
14	CR(2)Cl5 s(100.00%)	1.999992007	-9.574569803 Hartree
15	CR(3)Cl5 s(0.00%)p1.00(100.00%)	1.999992025	-7.264960952 Hartree
16	CR(4)Cl5 s(0.00%)p1.00(100.00%)	1.999994588	-7.260632440 Hartree
17	CR(5)Cl5 s(0.00%)p1.00(100.00%)	1.999996934	-7.256788258 Hartree
18	CR(1)Cl6 s(100.00%)	1.999999995	-101.512722127 Hartree
19	CR(2)Cl6 s(100.00%)	1.999992007	-9.574569803 Hartree
20	CR(3)Cl6 s(0.00%)p1.00(100.00%)	1.999992025	-7.264960952 Hartree
21	CR(4)Cl6 s(0.00%)p1.00(100.00%)	1.999994588	-7.260632440 Hartree
22	CR(5)Cl6 s(0.00%)p1.00(100.00%)	1.999996934	-7.256788258 Hartree
23	LP(1)Cl2 s(85.72%)p0.17(14.27%)d0.00(0.01%)	1.988408623	-0.740651645 Hartree
24	LP(2)Cl2 s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.967129875	-0.356511591 Hartree
25	LP(3)Cl2 s(0.00%)p1.00(99.91%)d0.00(0.09%)	1.910300826	-0.359474568 Hartree
26	LP(1)F3 s(75.74%)p0.32(24.25%)d0.00(0.01%)	1.980403976	-0.927610642 Hartree
27	LP(2)F3 s(0.00%)p1.00(99.89%)d0.00(0.11%)	1.952135296	-0.441040100 Hartree
28	LP(3)F3 s(0.00%)p1.00(99.89%)d0.00(0.11%)	1.952135296	-0.441040100 Hartree
29	LP(1)F4 s(75.74%)p0.32(24.25%)d0.00(0.01%)	1.980403976	-0.927610642 Hartree
30	LP(2)F4 s(0.00%)p1.00(99.89%)d0.00(0.11%)	1.952135296	-0.441040100 Hartree
31	LP(3)F4 s(0.00%)p1.00(99.89%)d0.00(0.11%)	1.952135296	-0.441040100 Hartree
32	LP(1)Cl5 s(85.72%)p0.17(14.27%)d0.00(0.01%)	1.988408623	-0.740651645 Hartree
33	LP(2)Cl5 s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.967129875	-0.356511591 Hartree
34	LP(3)Cl5 s(0.00%)p1.00(99.91%)d0.00(0.09%)	1.910300826	-0.359474568 Hartree
35	LP(1)Cl6 s(85.72%)p0.17(14.27%)d0.00(0.01%)	1.988408623	-0.740651645 Hartree
36	LP(2)Cl6 s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.967129875	-0.356511591 Hartree
37	LP(3)Cl6 s(0.00%)p1.00(99.91%)d0.00(0.09%)	1.910300826	-0.359474568 Hartree
38	BD(1)P1(Cl2) 1s(21.43%)p3.05(65.32%)d0.62(13.25%)	0.750047563	-0.138227164 Hartree
39	BD(1)Cl2(P1) 2s(14.24%)p5.99(85.26%)d0.04(0.50%)	1.343448650	-0.401536611 Hartree
40	BD(1)P1(F3) 1s(17.96%)p2.78(50.00%)d1.78(32.04%)	0.410700419	0.234667963 Hartree
41	BD(1)F3(P1) 3s(24.25%)p3.12(75.54%)d0.01(0.22%)	1.679182775	-0.660452395 Hartree
42	BD(1)P1(F4) 1s(17.96%)p2.78(50.00%)d1.78(32.04%)	0.410700419	0.234667963 Hartree
43	BD(1)F4(P1) 4s(24.25%)p3.12(75.54%)d0.01(0.22%)	1.679182775	-0.660452395 Hartree
44	BD(1)P1(Cl5) 1s(21.43%)p3.05(65.32%)d0.62(13.25%)	0.750047563	-0.138227164 Hartree
45	BD(1)Cl5(P1) 5s(14.24%)p5.99(85.26%)d0.04(0.50%)	1.343448650	-0.401536611 Hartree
46	BD(1)P1(Cl6) 1s(21.43%)p3.05(65.32%)d0.62(13.25%)	0.750047563	-0.138227164 Hartree
47	BD(1)Cl6(P1) 6s(14.24%)p5.99(85.26%)d0.04(0.50%)	1.343448650	-0.401536611 Hartree
48	RY(1)P1 s(0.00%)p1.00(40.48%)d1.47(59.52%)	0.042796678	0.399148039 Hartree
49	RY(2)P1 s(0.00%)p1.00(40.48%)d1.47(59.52%)	0.042796678	0.399148039 Hartree
50	RY(3)P1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.018906484	0.625733960 Hartree
51	RY(4)P1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.018906484	0.625733960 Hartree
52	RY(5)P1 s(0.00%)p1.00(100.00%)	0.017292863	0.364397723 Hartree
53	RY(6)P1 s(0.00%)p1.00(61.54%)d0.63(38.46%)	0.005092717	0.517562915 Hartree
54	RY(7)P1 s(0.00%)p1.00(61.54%)d0.63(38.46%)	0.005092717	0.517562915 Hartree
55	RY(8)P1 s(99.87%)p0.00(0.00%)d0.00(0.13%)	0.002637098	0.371373369 Hartree
56	RY(9)P1 s(99.93%)p0.00(0.00%)d0.00(0.07%)	0.000000549	3.429234125 Hartree
57	RY(1)Cl2 s(65.32%)p0.48(31.60%)d0.05(3.08%)	0.002243667	0.719147247 Hartree
58	RY(2)Cl2 s(0.00%)p1.00(26.42%)d2.79(73.58%)	0.001145603	0.847597766 Hartree
59	RY(3)Cl2 s(0.00%)p1.00(16.64%)d5.01(83.36%)	0.000437375	0.733256258 Hartree
60	RY(4)Cl2 s(0.00%)p1.00(73.63%)d0.36(26.37%)	0.000362797	0.518850916 Hartree
61	RY(5)Cl2 s(8.22%)p1.32(10.88%)d9.84(80.90%)	0.000143399	0.773388105 Hartree
62	RY(6)Cl2 s(5.92%)p0.31(1.82%)d15.58(92.25%)	0.000085549	1.125595657 Hartree
63	RY(7)Cl2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000034102	0.827307054 Hartree
64	RY(8)Cl2 s(0.00%)p1.00(83.45%)d0.20(16.55%)	0.000028446	0.623595320 Hartree
65	RY(9)Cl2 s(39.84%)p1.10(43.80%)d0.41(16.35%)	0.000010358	1.069587407 Hartree
66	RY(10)Cl2 s(80.72%)p0.15(12.37%)d0.09(6.91%)	0.000000462	3.537278992 Hartree
67	RY(1)F3 s(89.71%)p0.11(9.59%)d0.01(0.69%)	0.002065886	1.984399699 Hartree
68	RY(2)F3 s(0.00%)p1.00(92.33%)d0.08(7.67%)	0.000286831	1.353976005 Hartree
69	RY(3)F3 s(0.00%)p1.00(92.33%)d0.08(7.67%)	0.000286831	1.353976005 Hartree
70	RY(4)F3 s(71.43%)p0.11(7.95%)d0.29(20.61%)	0.000142176	3.177731419 Hartree
71	RY(5)F3 s(0.00%)p1.00(5.36%)d17.64(94.64%)	0.000076837	1.809172173 Hartree
72	RY(6)F3 s(0.00%)p1.00(5.36%)d17.64(94.64%)	0.000076837	1.809172173 Hartree
73	RY(7)F3 s(0.00%)p1.00(2.42%)d40.40(97.58%)	0.000020989	1.837667623 Hartree
74	RY(8)F3 s(0.00%)p1.00(2.42%)d40.40(97.58%)	0.000020989	1.837667623 Hartree
75	RY(9)F3 s(11.02%)p2.59(28.55%)d5.48(60.43%)	0.000015890	1.652220610 Hartree
76	RY(10)F3 s(27.85%)p1.94(54.12%)d0.65(18.03%)	0.000002139	3.017830541 Hartree
77	RY(1)F4 s(89.71%)p0.11(9.59%)d0.01(0.69%)	0.002065886	1.984399699 Hartree
78	RY(2)F4 s(0.00%)p1.00(92.33%)d0.08(7.67%)	0.000286831	1.353976005 Hartree
79	RY(3)F4 s(0.00%)p1.00(92.33%)d0.08(7.67%)	0.000286831	1.353976005 Hartree
80	RY(4)F4 s(71.43%)p0.11(7.95%)d0.29(20.61%)	0.000142176	3.177731419 Hartree
81	RY(5)F4 s(0.00%)p1.00(5.36%)d17.64(94.64%)	0.000076837	1.809172173 Hartree
82	RY(6)F4 s(0.00%)p1.00(5.36%)d17.64(94.64%)	0.000076837	1.809172173 Hartree
83	RY(7)F4 s(0.00%)p1.00(2.42%)d40.40(97.58%)	0.000020989	1.837667623 Hartree
84	RY(8)F4 s(0.00%)p1.00(2.42%)d40.40(97.58%)	0.000020989	1.837667623 Hartree
85	RY(9)F4 s(11.02%)p2.59(28.55%)d5.48(60.43%)	0.000015890	1.652220610 Hartree
86	RY(10)F4 s(27.85%)p1.94(54.12%)d0.65(18.03%)	0.000002139	3.017830541 Hartree
87	RY(1)Cl5 s(65.32%)p0.48(31.60%)d0.05(3.08%)	0.002243667	0.719147247 Hartree
88	RY(2)Cl5 s(0.00%)p1.00(26.42%)d2.79(73.58%)	0.001145603	0.847597766 Hartree
89	RY(3)Cl5 s(0.00%)p1.00(16.64%)d5.01(83.36%)	0.000437375	0.733256258 Hartree
90	RY(4)Cl5 s(0.00%)p1.00(73.63%)d0.36(26.37%)	0.000362797	0.518850916 Hartree
91	RY(5)Cl5 s(8.22%)p1.32(10.88%)d9.84(80.90%)	0.000143399	0.773388105 Hartree
92	RY(6)Cl5 s(5.92%)p0.31(1.82%)d15.58(92.25%)	0.000085549	1.125595656 Hartree
93	RY(7)Cl5 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000034102	0.827307054 Hartree
94	RY(8)Cl5 s(0.00%)p1.00(83.45%)d0.20(16.55%)	0.000028446	0.623595320 Hartree
95	RY(9)Cl5 s(39.84%)p1.10(43.80%)d0.41(16.35%)	0.000010358	1.069587409 Hartree
96	RY(10)Cl5 s(80.72%)p0.15(12.37%)d0.09(6.91%)	0.000000462	3.537278990 Hartree
97	RY(1)Cl6 s(65.32%)p0.48(31.60%)d0.05(3.08%)	0.002243667	0.719147247 Hartree
98	RY(2)Cl6 s(0.00%)p1.00(26.42%)d2.79(73.58%)	0.001145603	0.847597766 Hartree
99	RY(3)Cl6 s(0.00%)p1.00(16.64%)d5.01(83.36%)	0.000437375	0.733256258 Hartree
100	RY(4)Cl6 s(0.00%)p1.00(73.63%)d0.36(26.37%)	0.000362797	0.518850916 Hartree
101	RY(5)Cl6 s(8.22%)p1.32(10.88%)d9.84(80.90%)	0.000143399	0.773388105 Hartree
102	RY(6)Cl6 s(5.92%)p0.31(1.82%)d15.58(92.25%)	0.000085549	1.125595657 Hartree
103	RY(7)Cl6 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000034102	0.827307054 Hartree
104	RY(8)Cl6 s(0.00%)p1.00(83.45%)d0.20(16.55%)	0.000028446	0.623595320 Hartree
105	RY(9)Cl6 s(39.84%)p1.10(43.80%)d0.41(16.35%)	0.000010358	1.069587412 Hartree
106	RY(10)Cl6 s(80.72%)p0.15(12.37%)d0.09(6.91%)	0.000000462	3.537278987 Hartree

Natural Bond Orbitals

Display Range		- / 106
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)P1	335	1.999999907	-75.056156964 Hartree
2	CR(2)P1	336	1.999992493	-9.082099614 Hartree
3	CR(3)P1	337	1.999993254	-4.952831477 Hartree
4	CR(4)P1	338	1.999993254	-4.952831477 Hartree
5	CR(5)P1	339	1.999986083	-4.952121985 Hartree
6	CR(1)Cl2	340	1.999999995	-101.512722128 Hartree
7	CR(2)Cl2	341	1.999992007	-9.574569803 Hartree
8	CR(3)Cl2	342	1.999995869	-7.258468184 Hartree
9	CR(4)Cl2	343	1.999990744	-7.267125207 Hartree
10	CR(5)Cl2	344	1.999996934	-7.256788258 Hartree
11	CR(1)F3	345	1.999998938	-24.727482460 Hartree
12	CR(1)F4	346	1.999998938	-24.727482460 Hartree
13	CR(1)Cl5	347	1.999999995	-101.512722127 Hartree
14	CR(2)Cl5	348	1.999992007	-9.574569803 Hartree
15	CR(3)Cl5	349	1.999992025	-7.264960952 Hartree
16	CR(4)Cl5	350	1.999994588	-7.260632440 Hartree
17	CR(5)Cl5	351	1.999996934	-7.256788258 Hartree
18	CR(1)Cl6	352	1.999999995	-101.512722127 Hartree
19	CR(2)Cl6	353	1.999992007	-9.574569803 Hartree
20	CR(3)Cl6	354	1.999992025	-7.264960952 Hartree
21	CR(4)Cl6	355	1.999994588	-7.260632440 Hartree
22	CR(5)Cl6	356	1.999996934	-7.256788258 Hartree
23	LP(1)Cl2	357	1.988408623	-0.740651645 Hartree
24	LP(2)Cl2	358	1.967129875	-0.356511591 Hartree
25	LP(3)Cl2	359	1.910300826	-0.359474568 Hartree
26	LP(1)F3	360	1.980403976	-0.927610642 Hartree
27	LP(2)F3	361	1.952135296	-0.441040100 Hartree
28	LP(3)F3	362	1.952135296	-0.441040100 Hartree
29	LP(1)F4	363	1.980403976	-0.927610642 Hartree
30	LP(2)F4	364	1.952135296	-0.441040100 Hartree
31	LP(3)F4	365	1.952135296	-0.441040100 Hartree
32	LP(1)Cl5	366	1.988408623	-0.740651645 Hartree
33	LP(2)Cl5	367	1.967129875	-0.356511591 Hartree
34	LP(3)Cl5	368	1.910300826	-0.359474568 Hartree
35	LP(1)Cl6	369	1.988408623	-0.740651645 Hartree
36	LP(2)Cl6	370	1.967129875	-0.356511591 Hartree
37	LP(3)Cl6	371	1.910300826	-0.359474568 Hartree
38	BD(1)P1-Cl2	372, 373	1.924885461	-0.604105795 Hartree
39	BD(1)P1-F3	374, 375	1.918272725	-0.794937553 Hartree
40	BD(1)P1-F4	376, 377	1.918272725	-0.794937553 Hartree
41	BD(1)P1-Cl5	378, 379	1.924885461	-0.604105795 Hartree
42	BD(1)P1-Cl6	380, 381	1.924885461	-0.604105795 Hartree
43	BD*(1)P1-Cl2		0.168610751	0.064342020 Hartree
44	BD*(1)P1-F3		0.171610469	0.369153121 Hartree
45	BD*(1)P1-F4		0.171610469	0.369153121 Hartree
46	BD*(1)P1-Cl5		0.168610751	0.064342020 Hartree
47	BD*(1)P1-Cl6		0.168610751	0.064342020 Hartree
48	RY(1)P1	382	0.042796678	0.399148039 Hartree
49	RY(2)P1	383	0.042796678	0.399148039 Hartree
50	RY(3)P1	384	0.018906484	0.625733960 Hartree
51	RY(4)P1	385	0.018906484	0.625733960 Hartree
52	RY(5)P1	386	0.017292863	0.364397723 Hartree
53	RY(6)P1	387	0.005092717	0.517562915 Hartree
54	RY(7)P1	388	0.005092717	0.517562915 Hartree
55	RY(8)P1	389	0.002637098	0.371373369 Hartree
56	RY(9)P1	390	0.000000549	3.429234125 Hartree
57	RY(1)Cl2	391	0.002243667	0.719147247 Hartree
58	RY(2)Cl2	392	0.001145603	0.847597766 Hartree
59	RY(3)Cl2	393	0.000437375	0.733256258 Hartree
60	RY(4)Cl2	394	0.000362797	0.518850916 Hartree
61	RY(5)Cl2	395	0.000143399	0.773388105 Hartree
62	RY(6)Cl2	396	0.000085549	1.125595657 Hartree
63	RY(7)Cl2	397	0.000034102	0.827307054 Hartree
64	RY(8)Cl2	398	0.000028446	0.623595320 Hartree
65	RY(9)Cl2	399	0.000010358	1.069587407 Hartree
66	RY(10)Cl2	400	0.000000462	3.537278992 Hartree
67	RY(1)F3	401	0.002065886	1.984399699 Hartree
68	RY(2)F3	402	0.000286831	1.353976005 Hartree
69	RY(3)F3	403	0.000286831	1.353976005 Hartree
70	RY(4)F3	404	0.000142176	3.177731419 Hartree
71	RY(5)F3	405	0.000076837	1.809172173 Hartree
72	RY(6)F3	406	0.000076837	1.809172173 Hartree
73	RY(7)F3	407	0.000020989	1.837667623 Hartree
74	RY(8)F3	408	0.000020989	1.837667623 Hartree
75	RY(9)F3	409	0.000015890	1.652220610 Hartree
76	RY(10)F3	410	0.000002139	3.017830541 Hartree
77	RY(1)F4	411	0.002065886	1.984399699 Hartree
78	RY(2)F4	412	0.000286831	1.353976005 Hartree
79	RY(3)F4	413	0.000286831	1.353976005 Hartree
80	RY(4)F4	414	0.000142176	3.177731419 Hartree
81	RY(5)F4	415	0.000076837	1.809172173 Hartree
82	RY(6)F4	416	0.000076837	1.809172173 Hartree
83	RY(7)F4	417	0.000020989	1.837667623 Hartree
84	RY(8)F4	418	0.000020989	1.837667623 Hartree
85	RY(9)F4	419	0.000015890	1.652220610 Hartree
86	RY(10)F4	420	0.000002139	3.017830541 Hartree
87	RY(1)Cl5	421	0.002243667	0.719147247 Hartree
88	RY(2)Cl5	422	0.001145603	0.847597766 Hartree
89	RY(3)Cl5	423	0.000437375	0.733256258 Hartree
90	RY(4)Cl5	424	0.000362797	0.518850916 Hartree
91	RY(5)Cl5	425	0.000143399	0.773388105 Hartree
92	RY(6)Cl5	426	0.000085549	1.125595656 Hartree
93	RY(7)Cl5	427	0.000034102	0.827307054 Hartree
94	RY(8)Cl5	428	0.000028446	0.623595320 Hartree
95	RY(9)Cl5	429	0.000010358	1.069587409 Hartree
96	RY(10)Cl5	430	0.000000462	3.537278990 Hartree
97	RY(1)Cl6	431	0.002243667	0.719147247 Hartree
98	RY(2)Cl6	432	0.001145603	0.847597766 Hartree
99	RY(3)Cl6	433	0.000437375	0.733256258 Hartree
100	RY(4)Cl6	434	0.000362797	0.518850916 Hartree
101	RY(5)Cl6	435	0.000143399	0.773388105 Hartree
102	RY(6)Cl6	436	0.000085549	1.125595657 Hartree
103	RY(7)Cl6	437	0.000034102	0.827307054 Hartree
104	RY(8)Cl6	438	0.000028446	0.623595320 Hartree
105	RY(9)Cl6	439	0.000010358	1.069587412 Hartree
106	RY(10)Cl6	440	0.000000462	3.537278987 Hartree

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