WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	Cl2F3P
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-1561.35284894 Hartree
Dipole Moment	0.3631 Debye
Server	batch (413484)
CPU time	73.3 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	P	1.133967
2	Cl	-0.114705
3	F	-0.325449
4	F	-0.325449
5	F	-0.253659
6	Cl	-0.114705

Molecular Orbitals

Display Range		- / 102
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-101.58648 Hartree
2	B2	2	-101.58648 Hartree
3	A1	2	-77.36522 Hartree
4	A1	2	-24.76346 Hartree
5	B1	2	-24.72807 Hartree
6	A1	2	-24.72807 Hartree
7	B2	2	-9.50631 Hartree
8	A1	2	-9.50631 Hartree
9	B2	2	-7.26968 Hartree
10	A1	2	-7.26966 Hartree
11	B2	2	-7.26101 Hartree
12	A1	2	-7.26100 Hartree
13	A2	2	-7.25932 Hartree
14	B1	2	-7.25932 Hartree
15	A1	2	-6.80100 Hartree
16	A1	2	-4.96581 Hartree
17	B2	2	-4.96506 Hartree
18	B1	2	-4.96407 Hartree
19	A1	2	-1.28903 Hartree
20	B1	2	-1.22926 Hartree
21	A1	2	-1.21886 Hartree
22	A1	2	-0.89879 Hartree
23	B2	2	-0.87906 Hartree
24	A1	2	-0.68629 Hartree
25	B1	2	-0.57931 Hartree
26	A1	2	-0.57387 Hartree
27	B2	2	-0.55339 Hartree
28	B1	2	-0.50973 Hartree
29	A2	2	-0.48118 Hartree
30	B2	2	-0.47400 Hartree
31	A1	2	-0.46655 Hartree
32	A1	2	-0.42730 Hartree
33	B1	2	-0.42516 Hartree
34	B2	2	-0.40853 Hartree
35	A1	2	-0.38479 Hartree
36	B2	2	-0.36596 Hartree
37	B1	2	-0.35783 Hartree
38	A2	2	-0.34622 Hartree
39	A1	0	-0.08188 Hartree
40	B2	0	0.00523 Hartree
41	A1	0	0.01202 Hartree
42	B1	0	0.14200 Hartree
43	B2	0	0.21916 Hartree
44	A1	0	0.22475 Hartree
45	A1	0	0.28995 Hartree
46	B1	0	0.34268 Hartree
47	B2	0	0.34987 Hartree
48	A1	0	0.36972 Hartree
49	A1	0	0.44455 Hartree
50	A2	0	0.44492 Hartree
51	B1	0	0.46348 Hartree
52	B2	0	0.47444 Hartree
53	A2	0	0.48744 Hartree
54	B1	0	0.52488 Hartree
55	B2	0	0.53028 Hartree
56	A1	0	0.58355 Hartree
57	B2	0	0.63775 Hartree
58	A1	0	0.65632 Hartree
59	A1	0	0.80449 Hartree
60	B2	0	0.81979 Hartree
61	A2	0	0.82425 Hartree
62	B1	0	0.82548 Hartree
63	B2	0	0.84884 Hartree
64	A1	0	0.87972 Hartree
65	A2	0	0.88323 Hartree
66	B1	0	0.89082 Hartree
67	A1	0	0.96495 Hartree
68	B1	0	1.11922 Hartree
69	A1	0	1.13687 Hartree
70	B2	0	1.16345 Hartree
71	A1	0	1.18565 Hartree
72	A1	0	1.21547 Hartree
73	A2	0	1.27668 Hartree
74	B1	0	1.27903 Hartree
75	B2	0	1.28413 Hartree
76	A1	0	1.36457 Hartree
77	B1	0	1.40162 Hartree
78	B2	0	1.43756 Hartree
79	A1	0	1.50851 Hartree
80	A1	0	1.67245 Hartree
81	B1	0	1.75055 Hartree
82	A2	0	1.75708 Hartree
83	B2	0	1.80919 Hartree
84	A2	0	1.82488 Hartree
85	A1	0	1.82520 Hartree
86	B1	0	1.84845 Hartree
87	B2	0	1.86275 Hartree
88	A1	0	1.88019 Hartree
89	B2	0	1.97535 Hartree
90	A1	0	1.97835 Hartree
91	B1	0	2.02426 Hartree
92	A2	0	2.06972 Hartree
93	B1	0	2.08849 Hartree
94	B1	0	2.58432 Hartree
95	A1	0	2.66761 Hartree
96	A1	0	2.92269 Hartree
97	A1	0	3.58858 Hartree
98	A1	0	3.87390 Hartree
99	A1	0	4.21834 Hartree
100	B2	0	4.22274 Hartree
101	A1	0	4.48120 Hartree
102	B1	0	4.74202 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	P	2.13243
2	Cl	-0.23304
3	F	-0.56616
4	F	-0.56616
5	F	-0.53403
6	Cl	-0.23304

Natural Atomic Orbitals

Display Range		- / 102
Orbital	Description	Occupancy	Energy	Actions
1	P1 Cor(1s)	1.999999894	-74.302930603 Hartree
2	P1 Cor(2s)	1.999991056	-9.863116989 Hartree
3	P1 Val(3s)	0.971568514	-0.445206168 Hartree
4	P1 Ryd(4s)	0.002524524	0.426564235 Hartree
5	P1 Ryd(5s)	0.000042430	3.386760167 Hartree
6	P1 Cor(2p)	1.999985673	-4.964023958 Hartree
7	P1 Val(3p)	0.457708547	-0.037709176 Hartree
8	P1 Ryd(4p)	0.013800296	0.351876095 Hartree
9	P1 Cor(2p)	1.999994470	-4.965024584 Hartree
10	P1 Val(3p)	0.712951615	-0.205550584 Hartree
11	P1 Ryd(4p)	0.017025308	0.283571760 Hartree
12	P1 Cor(2p)	1.999986751	-4.965772118 Hartree
13	P1 Val(3p)	0.554220262	-0.142535772 Hartree
14	P1 Ryd(4p)	0.014285134	0.316132809 Hartree
15	P1 Ryd(3d)	0.019669900	0.625795191 Hartree
16	P1 Ryd(3d)	0.019577768	0.671423445 Hartree
17	P1 Ryd(3d)	0.029552987	0.667179965 Hartree
18	P1 Ryd(3d)	0.034248708	0.902665815 Hartree
19	P1 Ryd(3d)	0.020438812	0.886548673 Hartree
20	Cl2 Cor(1s)	1.999999995	-101.512180517 Hartree
21	Cl2 Cor(2s)	1.999991904	-9.580152464 Hartree
22	Cl2 Val(3s)	1.904900195	-0.799167142 Hartree
23	Cl2 Ryd(4s)	0.001315449	0.687682473 Hartree
24	Cl2 Ryd(5s)	0.000018187	4.202325973 Hartree
25	Cl2 Cor(2p)	1.999996948	-7.259300340 Hartree
26	Cl2 Val(3p)	1.968844813	-0.359361161 Hartree
27	Cl2 Ryd(4p)	0.000621342	0.489822113 Hartree
28	Cl2 Cor(2p)	1.999991748	-7.267777450 Hartree
29	Cl2 Val(3p)	1.538418553	-0.361915926 Hartree
30	Cl2 Ryd(4p)	0.001098989	0.508575327 Hartree
31	Cl2 Cor(2p)	1.999994554	-7.262890327 Hartree
32	Cl2 Val(3p)	1.806279775	-0.361915163 Hartree
33	Cl2 Ryd(4p)	0.000461259	0.495272875 Hartree
34	Cl2 Ryd(3d)	0.001490605	0.849267074 Hartree
35	Cl2 Ryd(3d)	0.000475233	0.832767876 Hartree
36	Cl2 Ryd(3d)	0.004086543	0.917239447 Hartree
37	Cl2 Ryd(3d)	0.003736151	0.907921121 Hartree
38	Cl2 Ryd(3d)	0.001313884	0.848624163 Hartree
39	F3 Cor(1s)	1.999998896	-24.727996843 Hartree
40	F3 Val(2s)	1.909663530	-1.113779857 Hartree
41	F3 Ryd(3s)	0.001372385	1.757623195 Hartree
42	F3 Ryd(4s)	0.000131312	3.890097349 Hartree
43	F3 Val(2p)	1.746179081	-0.474643850 Hartree
44	F3 Ryd(3p)	0.000251204	1.825183089 Hartree
45	F3 Val(2p)	1.953881699	-0.440805959 Hartree
46	F3 Ryd(3p)	0.000263407	1.289639801 Hartree
47	F3 Val(2p)	1.945098646	-0.439473531 Hartree
48	F3 Ryd(3p)	0.000327534	1.286662343 Hartree
49	F3 Ryd(3d)	0.002355566	1.894918653 Hartree
50	F3 Ryd(3d)	0.002313426	1.901929012 Hartree
51	F3 Ryd(3d)	0.000073828	1.815507165 Hartree
52	F3 Ryd(3d)	0.003121318	2.193009654 Hartree
53	F3 Ryd(3d)	0.001132172	1.941863851 Hartree
54	F4 Cor(1s)	1.999998896	-24.727996843 Hartree
55	F4 Val(2s)	1.909663530	-1.113779857 Hartree
56	F4 Ryd(3s)	0.001372385	1.757623195 Hartree
57	F4 Ryd(4s)	0.000131312	3.890097349 Hartree
58	F4 Val(2p)	1.746179081	-0.474643850 Hartree
59	F4 Ryd(3p)	0.000251204	1.825183089 Hartree
60	F4 Val(2p)	1.953881699	-0.440805959 Hartree
61	F4 Ryd(3p)	0.000263407	1.289639801 Hartree
62	F4 Val(2p)	1.945098646	-0.439473531 Hartree
63	F4 Ryd(3p)	0.000327534	1.286662343 Hartree
64	F4 Ryd(3d)	0.002355566	1.894918653 Hartree
65	F4 Ryd(3d)	0.002313426	1.901929012 Hartree
66	F4 Ryd(3d)	0.000073828	1.815507165 Hartree
67	F4 Ryd(3d)	0.003121318	2.193009654 Hartree
68	F4 Ryd(3d)	0.001132172	1.941863851 Hartree
69	F5 Cor(1s)	1.999998698	-24.763376562 Hartree
70	F5 Val(2s)	1.899451535	-1.142220910 Hartree
71	F5 Ryd(3s)	0.001091774	1.861455783 Hartree
72	F5 Ryd(4s)	0.000075718	3.961958139 Hartree
73	F5 Val(2p)	1.961463201	-0.466051929 Hartree
74	F5 Ryd(3p)	0.000474951	1.325405379 Hartree
75	F5 Val(2p)	1.910859822	-0.467656684 Hartree
76	F5 Ryd(3p)	0.000127346	1.344133897 Hartree
77	F5 Val(2p)	1.750156816	-0.509326123 Hartree
78	F5 Ryd(3p)	0.000230759	1.721736761 Hartree
79	F5 Ryd(3d)	0.000050692	1.773891378 Hartree
80	F5 Ryd(3d)	0.002486821	1.895255726 Hartree
81	F5 Ryd(3d)	0.002711102	1.875505223 Hartree
82	F5 Ryd(3d)	0.000049690	1.805782867 Hartree
83	F5 Ryd(3d)	0.004798168	2.310005433 Hartree
84	Cl6 Cor(1s)	1.999999995	-101.512180517 Hartree
85	Cl6 Cor(2s)	1.999991904	-9.580152465 Hartree
86	Cl6 Val(3s)	1.904900195	-0.799167142 Hartree
87	Cl6 Ryd(4s)	0.001315449	0.687682473 Hartree
88	Cl6 Ryd(5s)	0.000018187	4.202325973 Hartree
89	Cl6 Cor(2p)	1.999996948	-7.259300340 Hartree
90	Cl6 Val(3p)	1.968844813	-0.359361161 Hartree
91	Cl6 Ryd(4p)	0.000621342	0.489822113 Hartree
92	Cl6 Cor(2p)	1.999991748	-7.267777450 Hartree
93	Cl6 Val(3p)	1.538418553	-0.361915926 Hartree
94	Cl6 Ryd(4p)	0.001098989	0.508575327 Hartree
95	Cl6 Cor(2p)	1.999994554	-7.262890327 Hartree
96	Cl6 Val(3p)	1.806279775	-0.361915163 Hartree
97	Cl6 Ryd(4p)	0.000461259	0.495272875 Hartree
98	Cl6 Ryd(3d)	0.001490605	0.849267074 Hartree
99	Cl6 Ryd(3d)	0.000475233	0.832767876 Hartree
100	Cl6 Ryd(3d)	0.004086543	0.917239447 Hartree
101	Cl6 Ryd(3d)	0.003736151	0.907921121 Hartree
102	Cl6 Ryd(3d)	0.001313884	0.848624163 Hartree

Natural Hybrid Orbitals

Display Range		- / 102
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)P1 s(100.00%)	1.999999894	-74.302930603 Hartree
2	CR(2)P1 s(100.00%)	1.999991056	-9.863116989 Hartree
3	CR(3)P1 s(0.00%)p1.00(100.00%)	1.999985673	-4.964023958 Hartree
4	CR(4)P1 s(0.00%)p1.00(100.00%)	1.999994470	-4.965024584 Hartree
5	CR(5)P1 s(0.00%)p1.00(100.00%)	1.999986751	-4.965772118 Hartree
6	CR(1)Cl2 s(100.00%)	1.999999995	-101.512180517 Hartree
7	CR(2)Cl2 s(100.00%)	1.999991904	-9.580152464 Hartree
8	CR(3)Cl2 s(0.00%)p1.00(100.00%)	1.999996948	-7.259300340 Hartree
9	CR(4)Cl2 s(0.00%)p1.00(100.00%)	1.999991748	-7.267777450 Hartree
10	CR(5)Cl2 s(0.00%)p1.00(100.00%)	1.999994554	-7.262890327 Hartree
11	CR(1)F3 s(100.00%)	1.999998896	-24.727996843 Hartree
12	CR(1)F4 s(100.00%)	1.999998896	-24.727996843 Hartree
13	CR(1)F5 s(100.00%)	1.999998698	-24.763376562 Hartree
14	CR(1)Cl6 s(100.00%)	1.999999995	-101.512180517 Hartree
15	CR(2)Cl6 s(100.00%)	1.999991904	-9.580152465 Hartree
16	CR(3)Cl6 s(0.00%)p1.00(100.00%)	1.999996948	-7.259300340 Hartree
17	CR(4)Cl6 s(0.00%)p1.00(100.00%)	1.999991748	-7.267777450 Hartree
18	CR(5)Cl6 s(0.00%)p1.00(100.00%)	1.999994554	-7.262890327 Hartree
19	LP(1)Cl2 s(86.61%)p0.15(13.38%)d0.00(0.00%)	1.990315460	-0.748850445 Hartree
20	LP(2)Cl2 s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.969917085	-0.359582599 Hartree
21	LP(3)Cl2 s(0.04%)p99.99(99.86%)d2.15(0.10%)	1.914673798	-0.362625557 Hartree
22	LP(1)F3 s(75.80%)p0.32(24.19%)d0.00(0.01%)	1.983796222	-0.930685502 Hartree
23	LP(2)F3 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.956202033	-0.442468182 Hartree
24	LP(3)F3 s(0.22%)p99.99(99.67%)d0.53(0.12%)	1.947283790	-0.442420672 Hartree
25	LP(1)F4 s(75.80%)p0.32(24.19%)d0.00(0.01%)	1.983796222	-0.930685502 Hartree
26	LP(2)F4 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.956202033	-0.442468182 Hartree
27	LP(3)F4 s(0.22%)p99.99(99.67%)d0.53(0.12%)	1.947283790	-0.442420672 Hartree
28	LP(1)F5 s(72.71%)p0.38(27.27%)d0.00(0.02%)	1.987222935	-0.935204329 Hartree
29	LP(2)F5 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.963833493	-0.467702957 Hartree
30	LP(3)F5 s(0.00%)p1.00(99.86%)d0.00(0.14%)	1.913579881	-0.469436490 Hartree
31	LP(1)Cl6 s(86.61%)p0.15(13.38%)d0.00(0.00%)	1.990315460	-0.748850445 Hartree
32	LP(2)Cl6 s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.969917085	-0.359582599 Hartree
33	LP(3)Cl6 s(0.04%)p99.99(99.86%)d2.15(0.10%)	1.914673798	-0.362625557 Hartree
34	BD(1)P1(Cl2) 1s(22.54%)p2.87(64.78%)d0.56(12.68%)	0.733208886	-0.137219950 Hartree
35	BD(1)Cl2(P1) 2s(13.31%)p6.48(86.18%)d0.04(0.51%)	1.354081953	-0.403905694 Hartree
36	BD(1)P1(F3) 1s(18.28%)p2.74(50.15%)d1.73(31.57%)	0.395580773	0.251111594 Hartree
37	BD(1)F3(P1) 3s(23.96%)p3.16(75.80%)d0.01(0.24%)	1.676390415	-0.659967592 Hartree
38	BD(1)P1(F4) 1s(18.28%)p2.74(50.15%)d1.73(31.57%)	0.395580773	0.251111594 Hartree
39	BD(1)F4(P1) 4s(23.96%)p3.16(75.80%)d0.01(0.24%)	1.676390415	-0.659967592 Hartree
40	BD(1)P1(F5) 1s(18.59%)p3.54(65.76%)d0.84(15.66%)	0.457938771	0.049826939 Hartree
41	BD(1)F5(P1) 5s(27.26%)p2.66(72.47%)d0.01(0.27%)	1.667229251	-0.720352853 Hartree
42	BD(1)P1(Cl6) 1s(22.54%)p2.87(64.78%)d0.56(12.68%)	0.733208886	-0.137219950 Hartree
43	BD(1)Cl6(P1) 6s(13.31%)p6.48(86.18%)d0.04(0.51%)	1.354081953	-0.403905694 Hartree
44	RY(1)P1 s(0.00%)p1.00(39.34%)d1.54(60.66%)	0.045144914	0.419931738 Hartree
45	RY(2)P1 s(0.07%)p99.99(35.05%)d99.99(64.88%)	0.040724968	0.553539636 Hartree
46	RY(3)P1 s(0.00%)p1.00(5.26%)d18.00(94.74%)	0.019842805	0.656783712 Hartree
47	RY(4)P1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.019669900	0.625795191 Hartree
48	RY(5)P1 s(0.00%)p1.00(94.74%)d0.06(5.26%)	0.014847807	0.361037899 Hartree
49	RY(6)P1 s(13.96%)p4.12(57.56%)d2.04(28.48%)	0.006291179	0.432969328 Hartree
50	RY(7)P1 s(0.00%)p1.00(63.03%)d0.59(36.97%)	0.003829660	0.502765572 Hartree
51	RY(8)P1 s(86.03%)p0.11(9.34%)d0.05(4.63%)	0.001736776	0.525774239 Hartree
52	RY(9)P1 s(99.71%)p0.00(0.06%)d0.00(0.23%)	0.000008709	3.331308912 Hartree
53	RY(1)Cl2 s(69.35%)p0.40(27.78%)d0.04(2.87%)	0.001899752	0.713759603 Hartree
54	RY(2)Cl2 s(0.00%)p1.00(23.72%)d3.22(76.28%)	0.001129164	0.837992926 Hartree
55	RY(3)Cl2 s(0.00%)p1.00(76.25%)d0.31(23.75%)	0.000351989	0.509508299 Hartree
56	RY(4)Cl2 s(1.20%)p2.78(3.33%)d79.75(95.47%)	0.000344349	0.812245741 Hartree
57	RY(5)Cl2 s(10.27%)p1.84(18.89%)d6.90(70.84%)	0.000166140	0.747177281 Hartree
58	RY(6)Cl2 s(5.45%)p0.99(5.42%)d16.35(89.13%)	0.000093207	1.073538603 Hartree
59	RY(7)Cl2 s(1.27%)p70.79(90.15%)d6.73(8.58%)	0.000043660	0.592103525 Hartree
60	RY(8)Cl2 s(0.00%)p1.00(0.08%)d99.99(99.92%)	0.000033755	0.824577274 Hartree
61	RY(9)Cl2 s(28.87%)p1.65(47.52%)d0.82(23.61%)	0.000009157	0.882657524 Hartree
62	RY(10)Cl2 s(83.63%)p0.09(7.49%)d0.11(8.88%)	0.000001507	3.738542567 Hartree
63	RY(1)F3 s(86.59%)p0.15(12.81%)d0.01(0.60%)	0.001520156	1.991631847 Hartree
64	RY(2)F3 s(8.37%)p8.77(73.38%)d2.18(18.25%)	0.000386319	1.634521307 Hartree
65	RY(3)F3 s(0.00%)p1.00(92.00%)d0.09(8.00%)	0.000256138	1.350155193 Hartree
66	RY(4)F3 s(62.33%)p0.25(15.28%)d0.36(22.39%)	0.000140241	2.931605139 Hartree
67	RY(5)F3 s(0.00%)p1.00(6.35%)d14.75(93.65%)	0.000083811	1.790972669 Hartree
68	RY(6)F3 s(1.94%)p7.75(15.02%)d42.87(83.04%)	0.000038233	1.912919909 Hartree
69	RY(7)F3 s(0.00%)p1.00(1.77%)d55.52(98.23%)	0.000032518	1.860599980 Hartree
70	RY(8)F3 s(4.03%)p6.95(28.04%)d16.84(67.92%)	0.000018775	1.596042055 Hartree
71	RY(9)F3 s(10.90%)p0.56(6.06%)d7.62(83.05%)	0.000013246	2.154194463 Hartree
72	RY(10)F3 s(25.86%)p1.92(49.76%)d0.94(24.38%)	0.000003212	2.580630301 Hartree
73	RY(1)F4 s(86.59%)p0.15(12.81%)d0.01(0.60%)	0.001520156	1.991631847 Hartree
74	RY(2)F4 s(8.37%)p8.77(73.38%)d2.18(18.25%)	0.000386319	1.634521307 Hartree
75	RY(3)F4 s(0.00%)p1.00(92.00%)d0.09(8.00%)	0.000256138	1.350155193 Hartree
76	RY(4)F4 s(62.33%)p0.25(15.28%)d0.36(22.39%)	0.000140241	2.931605139 Hartree
77	RY(5)F4 s(0.00%)p1.00(6.35%)d14.75(93.65%)	0.000083811	1.790972669 Hartree
78	RY(6)F4 s(1.94%)p7.75(15.02%)d42.87(83.04%)	0.000038233	1.912919909 Hartree
79	RY(7)F4 s(0.00%)p1.00(1.77%)d55.52(98.23%)	0.000032518	1.860599980 Hartree
80	RY(8)F4 s(4.03%)p6.95(28.04%)d16.84(67.92%)	0.000018775	1.596042055 Hartree
81	RY(9)F4 s(10.90%)p0.56(6.06%)d7.62(83.05%)	0.000013246	2.154194463 Hartree
82	RY(10)F4 s(25.86%)p1.92(49.76%)d0.94(24.38%)	0.000003212	2.580630300 Hartree
83	RY(1)F5 s(87.25%)p0.14(12.17%)d0.01(0.58%)	0.001255244	2.103837288 Hartree
84	RY(2)F5 s(0.00%)p1.00(84.79%)d0.18(15.21%)	0.000553321	1.482506423 Hartree
85	RY(3)F5 s(39.22%)p0.11(4.42%)d1.44(56.37%)	0.000115484	2.585798652 Hartree
86	RY(4)F5 s(0.00%)p1.00(99.82%)d0.00(0.18%)	0.000100231	1.353376695 Hartree
87	RY(5)F5 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000050692	1.773891378 Hartree
88	RY(6)F5 s(0.00%)p1.00(15.33%)d5.52(84.67%)	0.000038159	1.739805711 Hartree
89	RY(7)F5 s(22.58%)p3.14(70.98%)d0.29(6.44%)	0.000021223	1.961685597 Hartree
90	RY(8)F5 s(0.00%)p1.00(0.32%)d99.99(99.68%)	0.000018158	1.868042231 Hartree
91	RY(9)F5 s(50.23%)p0.13(6.32%)d0.86(43.44%)	0.000009099	2.839610669 Hartree
92	RY(10)F5 s(0.74%)p8.55(6.37%)d99.99(92.89%)	0.000001224	2.174016928 Hartree
93	RY(1)Cl6 s(69.35%)p0.40(27.78%)d0.04(2.87%)	0.001899752	0.713759603 Hartree
94	RY(2)Cl6 s(0.00%)p1.00(23.72%)d3.22(76.28%)	0.001129164	0.837992926 Hartree
95	RY(3)Cl6 s(0.00%)p1.00(76.25%)d0.31(23.75%)	0.000351989	0.509508299 Hartree
96	RY(4)Cl6 s(1.20%)p2.78(3.33%)d79.75(95.47%)	0.000344349	0.812245741 Hartree
97	RY(5)Cl6 s(10.27%)p1.84(18.89%)d6.90(70.84%)	0.000166140	0.747177281 Hartree
98	RY(6)Cl6 s(5.45%)p0.99(5.42%)d16.35(89.13%)	0.000093207	1.073538603 Hartree
99	RY(7)Cl6 s(1.27%)p70.79(90.15%)d6.73(8.58%)	0.000043660	0.592103525 Hartree
100	RY(8)Cl6 s(0.00%)p1.00(0.08%)d99.99(99.92%)	0.000033755	0.824577274 Hartree
101	RY(9)Cl6 s(28.87%)p1.65(47.52%)d0.82(23.61%)	0.000009157	0.882657527 Hartree
102	RY(10)Cl6 s(83.63%)p0.09(7.49%)d0.11(8.88%)	0.000001507	3.738542565 Hartree

Natural Bond Orbitals

Display Range		- / 102
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)P1	755	1.999999894	-74.302930603 Hartree
2	CR(2)P1	756	1.999991056	-9.863116989 Hartree
3	CR(3)P1	757	1.999985673	-4.964023958 Hartree
4	CR(4)P1	758	1.999994470	-4.965024584 Hartree
5	CR(5)P1	759	1.999986751	-4.965772118 Hartree
6	CR(1)Cl2	760	1.999999995	-101.512180517 Hartree
7	CR(2)Cl2	761	1.999991904	-9.580152464 Hartree
8	CR(3)Cl2	762	1.999996948	-7.259300340 Hartree
9	CR(4)Cl2	763	1.999991748	-7.267777450 Hartree
10	CR(5)Cl2	764	1.999994554	-7.262890327 Hartree
11	CR(1)F3	765	1.999998896	-24.727996843 Hartree
12	CR(1)F4	766	1.999998896	-24.727996843 Hartree
13	CR(1)F5	767	1.999998698	-24.763376562 Hartree
14	CR(1)Cl6	768	1.999999995	-101.512180517 Hartree
15	CR(2)Cl6	769	1.999991904	-9.580152465 Hartree
16	CR(3)Cl6	770	1.999996948	-7.259300340 Hartree
17	CR(4)Cl6	771	1.999991748	-7.267777450 Hartree
18	CR(5)Cl6	772	1.999994554	-7.262890327 Hartree
19	LP(1)Cl2	773	1.990315460	-0.748850445 Hartree
20	LP(2)Cl2	774	1.969917085	-0.359582599 Hartree
21	LP(3)Cl2	775	1.914673798	-0.362625557 Hartree
22	LP(1)F3	776	1.983796222	-0.930685502 Hartree
23	LP(2)F3	777	1.956202033	-0.442468182 Hartree
24	LP(3)F3	778	1.947283790	-0.442420672 Hartree
25	LP(1)F4	779	1.983796222	-0.930685502 Hartree
26	LP(2)F4	780	1.956202033	-0.442468182 Hartree
27	LP(3)F4	781	1.947283790	-0.442420672 Hartree
28	LP(1)F5	782	1.987222935	-0.935204329 Hartree
29	LP(2)F5	783	1.963833493	-0.467702957 Hartree
30	LP(3)F5	784	1.913579881	-0.469436490 Hartree
31	LP(1)Cl6	785	1.990315460	-0.748850445 Hartree
32	LP(2)Cl6	786	1.969917085	-0.359582599 Hartree
33	LP(3)Cl6	787	1.914673798	-0.362625557 Hartree
34	BD(1)P1-Cl2	788, 789	1.928964390	-0.608821311 Hartree
35	BD(1)P1-F3	790, 791	1.920860044	-0.796306665 Hartree
36	BD(1)P1-F4	792, 793	1.920860044	-0.796306665 Hartree
37	BD(1)P1-F5	794, 795	1.949174802	-0.879444195 Hartree
38	BD(1)P1-Cl6	796, 797	1.928964390	-0.608821311 Hartree
39	BD*(1)P1-Cl2		0.158326449	0.067695667 Hartree
40	BD*(1)P1-F3		0.151111143	0.387450667 Hartree
41	BD*(1)P1-F4		0.151111143	0.387450667 Hartree
42	BD*(1)P1-F5		0.175993220	0.208918281 Hartree
43	BD*(1)P1-Cl6		0.158326449	0.067695667 Hartree
44	RY(1)P1	798	0.045144914	0.419931738 Hartree
45	RY(2)P1	799	0.040724968	0.553539636 Hartree
46	RY(3)P1	800	0.019842805	0.656783712 Hartree
47	RY(4)P1	801	0.019669900	0.625795191 Hartree
48	RY(5)P1	802	0.014847807	0.361037899 Hartree
49	RY(6)P1	803	0.006291179	0.432969328 Hartree
50	RY(7)P1	804	0.003829660	0.502765572 Hartree
51	RY(8)P1	805	0.001736776	0.525774239 Hartree
52	RY(9)P1	806	0.000008709	3.331308912 Hartree
53	RY(1)Cl2	807	0.001899752	0.713759603 Hartree
54	RY(2)Cl2	808	0.001129164	0.837992926 Hartree
55	RY(3)Cl2	809	0.000351989	0.509508299 Hartree
56	RY(4)Cl2	810	0.000344349	0.812245741 Hartree
57	RY(5)Cl2	811	0.000166140	0.747177281 Hartree
58	RY(6)Cl2	812	0.000093207	1.073538603 Hartree
59	RY(7)Cl2	813	0.000043660	0.592103525 Hartree
60	RY(8)Cl2	814	0.000033755	0.824577274 Hartree
61	RY(9)Cl2	815	0.000009157	0.882657524 Hartree
62	RY(10)Cl2	816	0.000001507	3.738542567 Hartree
63	RY(1)F3	817	0.001520156	1.991631847 Hartree
64	RY(2)F3	818	0.000386319	1.634521307 Hartree
65	RY(3)F3	819	0.000256138	1.350155193 Hartree
66	RY(4)F3	820	0.000140241	2.931605139 Hartree
67	RY(5)F3	821	0.000083811	1.790972669 Hartree
68	RY(6)F3	822	0.000038233	1.912919909 Hartree
69	RY(7)F3	823	0.000032518	1.860599980 Hartree
70	RY(8)F3	824	0.000018775	1.596042055 Hartree
71	RY(9)F3	825	0.000013246	2.154194463 Hartree
72	RY(10)F3	826	0.000003212	2.580630301 Hartree
73	RY(1)F4	827	0.001520156	1.991631847 Hartree
74	RY(2)F4	828	0.000386319	1.634521307 Hartree
75	RY(3)F4	829	0.000256138	1.350155193 Hartree
76	RY(4)F4	830	0.000140241	2.931605139 Hartree
77	RY(5)F4	831	0.000083811	1.790972669 Hartree
78	RY(6)F4	832	0.000038233	1.912919909 Hartree
79	RY(7)F4	833	0.000032518	1.860599980 Hartree
80	RY(8)F4	834	0.000018775	1.596042055 Hartree
81	RY(9)F4	835	0.000013246	2.154194463 Hartree
82	RY(10)F4	836	0.000003212	2.580630300 Hartree
83	RY(1)F5	837	0.001255244	2.103837288 Hartree
84	RY(2)F5	838	0.000553321	1.482506423 Hartree
85	RY(3)F5	839	0.000115484	2.585798652 Hartree
86	RY(4)F5	840	0.000100231	1.353376695 Hartree
87	RY(5)F5	841	0.000050692	1.773891378 Hartree
88	RY(6)F5	842	0.000038159	1.739805711 Hartree
89	RY(7)F5	843	0.000021223	1.961685597 Hartree
90	RY(8)F5	844	0.000018158	1.868042231 Hartree
91	RY(9)F5	845	0.000009099	2.839610669 Hartree
92	RY(10)F5	846	0.000001224	2.174016928 Hartree
93	RY(1)Cl6	847	0.001899752	0.713759603 Hartree
94	RY(2)Cl6	848	0.001129164	0.837992926 Hartree
95	RY(3)Cl6	849	0.000351989	0.509508299 Hartree
96	RY(4)Cl6	850	0.000344349	0.812245741 Hartree
97	RY(5)Cl6	851	0.000166140	0.747177281 Hartree
98	RY(6)Cl6	852	0.000093207	1.073538603 Hartree
99	RY(7)Cl6	853	0.000043660	0.592103525 Hartree
100	RY(8)Cl6	854	0.000033755	0.824577274 Hartree
101	RY(9)Cl6	855	0.000009157	0.882657527 Hartree
102	RY(10)Cl6	856	0.000001507	3.738542565 Hartree

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