WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	ClF4P
Symmetry	C3V
Basis	6-31G(d)
RB3LYP Energy	-1201.01073071 Hartree
Dipole Moment	0.3940 Debye
Server	batch (413486)
CPU time	63.6 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	P	1.357129
2	F	-0.263098
3	F	-0.315779
4	Cl	-0.252055
5	F	-0.263098
6	F	-0.263098

Molecular Orbitals

Display Range		- / 98
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-101.55555 Hartree
2	A1	2	-77.38945 Hartree
3	E	2	-24.77680 Hartree
4	E	2	-24.77680 Hartree
5	A1	2	-24.77679 Hartree
6	A1	2	-24.73027 Hartree
7	A1	2	-9.47552 Hartree
8	A1	2	-7.23850 Hartree
9	E	2	-7.22960 Hartree
10	E	2	-7.22960 Hartree
11	A1	2	-6.82177 Hartree
12	E	2	-4.98727 Hartree
13	E	2	-4.98727 Hartree
14	A1	2	-4.98383 Hartree
15	A1	2	-1.32055 Hartree
16	E	2	-1.27251 Hartree
17	E	2	-1.27251 Hartree
18	A1	2	-1.21830 Hartree
19	A1	2	-0.85952 Hartree
20	A1	2	-0.70936 Hartree
21	E	2	-0.60987 Hartree
22	E	2	-0.60987 Hartree
23	A1	2	-0.58052 Hartree
24	E	2	-0.52411 Hartree
25	E	2	-0.52411 Hartree
26	E	2	-0.51726 Hartree
27	E	2	-0.51726 Hartree
28	A2	2	-0.48064 Hartree
29	A1	2	-0.47731 Hartree
30	E	2	-0.43032 Hartree
31	E	2	-0.43032 Hartree
32	A1	2	-0.40545 Hartree
33	E	2	-0.33861 Hartree
34	E	2	-0.33861 Hartree
35	A1	0	-0.05223 Hartree
36	E	0	0.05461 Hartree
37	E	0	0.05461 Hartree
38	A1	0	0.11630 Hartree
39	A1	0	0.23038 Hartree
40	A1	0	0.26540 Hartree
41	E	0	0.28920 Hartree
42	E	0	0.28920 Hartree
43	A1	0	0.42653 Hartree
44	E	0	0.45491 Hartree
45	E	0	0.45491 Hartree
46	E	0	0.51626 Hartree
47	E	0	0.51626 Hartree
48	A1	0	0.53808 Hartree
49	E	0	0.75543 Hartree
50	E	0	0.75543 Hartree
51	A1	0	0.77278 Hartree
52	E	0	0.84906 Hartree
53	E	0	0.84906 Hartree
54	E	0	0.89058 Hartree
55	E	0	0.89058 Hartree
56	E	0	1.10241 Hartree
57	E	0	1.10241 Hartree
58	E	0	1.11052 Hartree
59	E	0	1.11052 Hartree
60	A1	0	1.13795 Hartree
61	A1	0	1.15605 Hartree
62	A2	0	1.16393 Hartree
63	A1	0	1.20339 Hartree
64	E	0	1.26169 Hartree
65	E	0	1.26169 Hartree
66	E	0	1.36126 Hartree
67	E	0	1.36126 Hartree
68	A1	0	1.46368 Hartree
69	E	0	1.58381 Hartree
70	E	0	1.58381 Hartree
71	A1	0	1.66485 Hartree
72	A2	0	1.68417 Hartree
73	E	0	1.72450 Hartree
74	E	0	1.72450 Hartree
75	A2	0	1.75449 Hartree
76	E	0	1.75650 Hartree
77	E	0	1.75650 Hartree
78	A1	0	1.80912 Hartree
79	E	0	1.81657 Hartree
80	E	0	1.81657 Hartree
81	A1	0	1.92336 Hartree
82	A1	0	1.98932 Hartree
83	E	0	2.01666 Hartree
84	E	0	2.01666 Hartree
85	E	0	2.02543 Hartree
86	E	0	2.02543 Hartree
87	E	0	2.16971 Hartree
88	E	0	2.16971 Hartree
89	A1	0	2.57639 Hartree
90	A1	0	2.80487 Hartree
91	E	0	2.86214 Hartree
92	E	0	2.86214 Hartree
93	A1	0	3.45813 Hartree
94	E	0	4.07690 Hartree
95	E	0	4.07690 Hartree
96	A1	0	4.20723 Hartree
97	A1	0	4.43467 Hartree
98	A1	0	4.82857 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	P	2.49585
2	F	-0.53033
3	F	-0.56696
4	Cl	-0.33789
5	F	-0.53033
6	F	-0.53033

Natural Atomic Orbitals

Display Range		- / 98
Orbital	Description	Occupancy	Energy	Actions
1	P1 Cor(1s)	1.999999916	-73.771428502 Hartree
2	P1 Cor(2s)	1.999988299	-10.439657346 Hartree
3	P1 Val(3s)	0.853395971	-0.404914032 Hartree
4	P1 Ryd(4s)	0.001796060	0.895362252 Hartree
5	P1 Ryd(5s)	0.000044128	2.733391254 Hartree
6	P1 Cor(2p)	1.999984924	-4.987221754 Hartree
7	P1 Val(3p)	0.456089630	-0.090075204 Hartree
8	P1 Ryd(4p)	0.011175836	0.306656445 Hartree
9	P1 Cor(2p)	1.999984924	-4.987221754 Hartree
10	P1 Val(3p)	0.456089630	-0.090075204 Hartree
11	P1 Ryd(4p)	0.011175836	0.306656445 Hartree
12	P1 Cor(2p)	1.999988443	-4.983792518 Hartree
13	P1 Val(3p)	0.589038842	-0.098827862 Hartree
14	P1 Ryd(4p)	0.011856362	0.333588589 Hartree
15	P1 Ryd(3d)	0.019938602	0.877710451 Hartree
16	P1 Ryd(3d)	0.019062712	0.649032829 Hartree
17	P1 Ryd(3d)	0.019062712	0.649032829 Hartree
18	P1 Ryd(3d)	0.019938602	0.877710451 Hartree
19	P1 Ryd(3d)	0.035536990	0.927688887 Hartree
20	F2 Cor(1s)	1.999998726	-24.776716888 Hartree
21	F2 Val(2s)	1.911210661	-1.162279549 Hartree
22	F2 Ryd(3s)	0.001213979	1.781600324 Hartree
23	F2 Ryd(4s)	0.000030319	3.986435951 Hartree
24	F2 Val(2p)	1.909926758	-0.480519062 Hartree
25	F2 Ryd(3p)	0.000029440	1.302225473 Hartree
26	F2 Val(2p)	1.732683645	-0.517413553 Hartree
27	F2 Ryd(3p)	0.000240521	1.682306277 Hartree
28	F2 Val(2p)	1.963674957	-0.480461202 Hartree
29	F2 Ryd(3p)	0.000381507	1.300218756 Hartree
30	F2 Ryd(3d)	0.002933275	1.889565090 Hartree
31	F2 Ryd(3d)	0.000041638	1.763335835 Hartree
32	F2 Ryd(3d)	0.002662340	1.881417668 Hartree
33	F2 Ryd(3d)	0.003826655	2.164574316 Hartree
34	F2 Ryd(3d)	0.001480141	1.915697366 Hartree
35	F3 Cor(1s)	1.999998724	-24.730154168 Hartree
36	F3 Val(2s)	1.909128632	-1.121031387 Hartree
37	F3 Ryd(3s)	0.000800055	2.064110204 Hartree
38	F3 Ryd(4s)	0.000210122	3.532916227 Hartree
39	F3 Val(2p)	1.949936448	-0.442481853 Hartree
40	F3 Ryd(3p)	0.000327304	1.286717005 Hartree
41	F3 Val(2p)	1.949936448	-0.442481853 Hartree
42	F3 Ryd(3p)	0.000327304	1.286717005 Hartree
43	F3 Val(2p)	1.745971533	-0.474632216 Hartree
44	F3 Ryd(3p)	0.000258107	1.875551564 Hartree
45	F3 Ryd(3d)	0.000071172	1.815783145 Hartree
46	F3 Ryd(3d)	0.002486452	1.906767685 Hartree
47	F3 Ryd(3d)	0.002486452	1.906767685 Hartree
48	F3 Ryd(3d)	0.000071172	1.815783145 Hartree
49	F3 Ryd(3d)	0.004949828	2.301566937 Hartree
50	Cl4 Cor(1s)	1.999999995	-101.463770826 Hartree
51	Cl4 Cor(2s)	1.999992925	-9.566869986 Hartree
52	Cl4 Val(3s)	1.925905091	-0.782510359 Hartree
53	Cl4 Ryd(4s)	0.000183286	0.898539092 Hartree
54	Cl4 Ryd(5s)	0.000017450	4.128280890 Hartree
55	Cl4 Cor(2p)	1.999997268	-7.229577728 Hartree
56	Cl4 Val(3p)	1.963755126	-0.339054954 Hartree
57	Cl4 Ryd(4p)	0.000531166	0.485088276 Hartree
58	Cl4 Cor(2p)	1.999997268	-7.229577728 Hartree
59	Cl4 Val(3p)	1.963755126	-0.339054954 Hartree
60	Cl4 Ryd(4p)	0.000531166	0.485088276 Hartree
61	Cl4 Cor(2p)	1.999990915	-7.238500121 Hartree
62	Cl4 Val(3p)	1.472474531	-0.337232528 Hartree
63	Cl4 Ryd(4p)	0.001049883	0.588070272 Hartree
64	Cl4 Ryd(3d)	0.000075397	0.854789111 Hartree
65	Cl4 Ryd(3d)	0.001573851	0.862038388 Hartree
66	Cl4 Ryd(3d)	0.001573851	0.862038388 Hartree
67	Cl4 Ryd(3d)	0.000075397	0.854789111 Hartree
68	Cl4 Ryd(3d)	0.006408456	0.989627232 Hartree
69	F5 Cor(1s)	1.999998726	-24.776716888 Hartree
70	F5 Val(2s)	1.911210661	-1.162279549 Hartree
71	F5 Ryd(3s)	0.001213979	1.781600324 Hartree
72	F5 Ryd(4s)	0.000030319	3.986435951 Hartree
73	F5 Val(2p)	1.776994423	-0.508189930 Hartree
74	F5 Ryd(3p)	0.000187751	1.587286076 Hartree
75	F5 Val(2p)	1.865615980	-0.489742685 Hartree
76	F5 Ryd(3p)	0.000082210	1.397245674 Hartree
77	F5 Val(2p)	1.963674957	-0.480461202 Hartree
78	F5 Ryd(3p)	0.000381507	1.300218756 Hartree
79	F5 Ryd(3d)	0.003603310	2.095822010 Hartree
80	F5 Ryd(3d)	0.002007164	1.851897210 Hartree
81	F5 Ryd(3d)	0.000696813	1.792856293 Hartree
82	F5 Ryd(3d)	0.003156620	1.958317396 Hartree
83	F5 Ryd(3d)	0.001480141	1.915697366 Hartree
84	F6 Cor(1s)	1.999998726	-24.776716888 Hartree
85	F6 Val(2s)	1.911210661	-1.162279549 Hartree
86	F6 Ryd(3s)	0.001213979	1.781600324 Hartree
87	F6 Ryd(4s)	0.000030319	3.986435951 Hartree
88	F6 Val(2p)	1.776994423	-0.508189930 Hartree
89	F6 Ryd(3p)	0.000187751	1.587286076 Hartree
90	F6 Val(2p)	1.865615980	-0.489742685 Hartree
91	F6 Ryd(3p)	0.000082210	1.397245674 Hartree
92	F6 Val(2p)	1.963674957	-0.480461202 Hartree
93	F6 Ryd(3p)	0.000381507	1.300218756 Hartree
94	F6 Ryd(3d)	0.003603310	2.095822010 Hartree
95	F6 Ryd(3d)	0.002007164	1.851897210 Hartree
96	F6 Ryd(3d)	0.000696813	1.792856293 Hartree
97	F6 Ryd(3d)	0.003156620	1.958317396 Hartree
98	F6 Ryd(3d)	0.001480141	1.915697366 Hartree

Natural Hybrid Orbitals

Display Range		- / 98
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)P1 s(100.00%)	1.999999916	-73.771428502 Hartree
2	CR(2)P1 s(100.00%)	1.999988299	-10.439657346 Hartree
3	CR(3)P1 s(0.00%)p1.00(100.00%)	1.999984924	-4.987221754 Hartree
4	CR(4)P1 s(0.00%)p1.00(100.00%)	1.999984924	-4.987221754 Hartree
5	CR(5)P1 s(0.00%)p1.00(100.00%)	1.999988443	-4.983792518 Hartree
6	CR(1)F2 s(100.00%)	1.999998726	-24.776716888 Hartree
7	CR(1)F3 s(100.00%)	1.999998724	-24.730154168 Hartree
8	CR(1)Cl4 s(100.00%)	1.999999995	-101.463770826 Hartree
9	CR(2)Cl4 s(100.00%)	1.999992925	-9.566869986 Hartree
10	CR(3)Cl4 s(0.00%)p1.00(100.00%)	1.999997268	-7.229577728 Hartree
11	CR(4)Cl4 s(0.00%)p1.00(100.00%)	1.999997268	-7.229577728 Hartree
12	CR(5)Cl4 s(0.00%)p1.00(100.00%)	1.999990915	-7.238500121 Hartree
13	CR(1)F5 s(100.00%)	1.999998726	-24.776716888 Hartree
14	CR(1)F6 s(100.00%)	1.999998726	-24.776716888 Hartree
15	LP(1)F2 s(75.90%)p0.32(24.09%)d0.00(0.01%)	1.988301538	-0.972819336 Hartree
16	LP(2)F2 s(0.74%)p99.99(99.13%)d0.17(0.13%)	1.966109338	-0.487028480 Hartree
17	LP(3)F2 s(0.00%)p1.00(99.85%)d0.00(0.15%)	1.912838840	-0.482415226 Hartree
18	LP(1)F3 s(74.91%)p0.33(25.07%)d0.00(0.02%)	1.989605851	-0.928297744 Hartree
19	LP(2)F3 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.952370085	-0.444158249 Hartree
20	LP(3)F3 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.952370085	-0.444158249 Hartree
21	LP(1)Cl4 s(88.59%)p0.13(11.41%)d0.00(0.00%)	1.992457359	-0.734877359 Hartree
22	LP(2)Cl4 s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.964955223	-0.339341455 Hartree
23	LP(3)Cl4 s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.964955223	-0.339341455 Hartree
24	LP(1)F5 s(75.90%)p0.32(24.09%)d0.00(0.01%)	1.988301538	-0.972819336 Hartree
25	LP(2)F5 s(0.74%)p99.99(99.13%)d0.17(0.13%)	1.966109338	-0.487028480 Hartree
26	LP(3)F5 s(0.00%)p1.00(99.85%)d0.00(0.15%)	1.912838840	-0.482415226 Hartree
27	LP(1)F6 s(75.90%)p0.32(24.09%)d0.00(0.01%)	1.988301538	-0.972819336 Hartree
28	LP(2)F6 s(0.74%)p99.99(99.13%)d0.17(0.13%)	1.966109338	-0.487028480 Hartree
29	LP(3)F6 s(0.00%)p1.00(99.85%)d0.00(0.15%)	1.912838840	-0.482415226 Hartree
30	BD(1)P1(F2) 1s(20.70%)p3.16(65.37%)d0.67(13.93%)	0.463538822	0.021566623 Hartree
31	BD(1)F2(P1) 2s(23.33%)p3.27(76.37%)d0.01(0.30%)	1.661015441	-0.706683356 Hartree
32	BD(1)P1(F3) 1s(17.67%)p2.67(47.19%)d1.99(35.14%)	0.361934009	0.295068486 Hartree
33	BD(1)F3(P1) 3s(25.06%)p2.98(74.66%)d0.01(0.27%)	1.670406338	-0.671336101 Hartree
34	BD(1)P1(Cl4) 1s(20.30%)p2.59(52.55%)d1.34(27.15%)	0.612707230	0.017832569 Hartree
35	BD(1)Cl4(P1) 4s(11.38%)p7.75(88.16%)d0.04(0.46%)	1.413038498	-0.378636923 Hartree
36	BD(1)P1(F5) 1s(20.70%)p3.16(65.37%)d0.67(13.93%)	0.463538822	0.021566623 Hartree
37	BD(1)F5(P1) 5s(23.33%)p3.27(76.37%)d0.01(0.30%)	1.661015441	-0.706683356 Hartree
38	BD(1)P1(F6) 1s(20.70%)p3.16(65.37%)d0.67(13.93%)	0.463538822	0.021566623 Hartree
39	BD(1)F6(P1) 6s(23.33%)p3.27(76.37%)d0.01(0.30%)	1.661015441	-0.706683356 Hartree
40	RY(1)P1 s(0.00%)p1.00(31.75%)d2.15(68.25%)	0.039538009	0.673469805 Hartree
41	RY(2)P1 s(0.00%)p1.00(31.75%)d2.15(68.25%)	0.039538009	0.673469805 Hartree
42	RY(3)P1 s(0.00%)p0.00(0.01%)d1.00(99.99%)	0.018990756	0.652984440 Hartree
43	RY(4)P1 s(0.00%)p0.00(0.01%)d1.00(99.99%)	0.018990756	0.652984440 Hartree
44	RY(5)P1 s(4.68%)p20.34(95.28%)d0.01(0.04%)	0.012232756	0.329697487 Hartree
45	RY(6)P1 s(0.00%)p1.00(70.32%)d0.42(29.68%)	0.004215922	0.441840293 Hartree
46	RY(7)P1 s(0.00%)p1.00(70.32%)d0.42(29.68%)	0.004215922	0.441840293 Hartree
47	RY(8)P1 s(95.32%)p0.05(4.68%)d0.00(0.00%)	0.001196216	1.002103398 Hartree
48	RY(9)P1 s(99.94%)p0.00(0.04%)d0.00(0.02%)	0.000025862	2.626947245 Hartree
49	RY(1)F2 s(88.72%)p0.12(10.91%)d0.00(0.37%)	0.001374037	1.965449450 Hartree
50	RY(2)F2 s(2.90%)p28.30(82.17%)d5.14(14.93%)	0.000402278	1.459412981 Hartree
51	RY(3)F2 s(11.43%)p1.65(18.83%)d6.10(69.73%)	0.000094706	1.883616330 Hartree
52	RY(4)F2 s(2.11%)p16.43(34.59%)d30.06(63.30%)	0.000069172	1.688353909 Hartree
53	RY(5)F2 s(0.00%)p1.00(10.30%)d8.71(89.70%)	0.000052243	1.826856744 Hartree
54	RY(6)F2 s(0.00%)p1.00(0.08%)d99.99(99.92%)	0.000034300	1.826904710 Hartree
55	RY(7)F2 s(20.81%)p1.93(40.13%)d1.88(39.06%)	0.000030106	1.961309102 Hartree
56	RY(8)F2 s(66.90%)p0.04(2.51%)d0.46(30.59%)	0.000006304	3.196972828 Hartree
57	RY(9)F2 s(0.00%)p1.00(89.78%)d0.11(10.22%)	0.000005728	1.303261108 Hartree
58	RY(10)F2 s(7.16%)p1.57(11.27%)d11.40(81.57%)	0.000001804	2.563512926 Hartree
59	RY(1)F3 s(83.48%)p0.17(14.03%)d0.03(2.48%)	0.000961705	2.238773385 Hartree
60	RY(2)F3 s(0.00%)p1.00(79.62%)d0.26(20.38%)	0.000394611	1.459896337 Hartree
61	RY(3)F3 s(0.00%)p1.00(79.62%)d0.26(20.38%)	0.000394611	1.459896337 Hartree
62	RY(4)F3 s(63.94%)p0.34(21.44%)d0.23(14.62%)	0.000328307	2.843475153 Hartree
63	RY(5)F3 s(0.00%)p1.00(0.43%)d99.99(99.57%)	0.000039833	1.865755801 Hartree
64	RY(6)F3 s(0.00%)p1.00(0.43%)d99.99(99.57%)	0.000039833	1.865755801 Hartree
65	RY(7)F3 s(0.00%)p1.00(20.07%)d3.98(79.93%)	0.000016847	1.685292093 Hartree
66	RY(8)F3 s(0.00%)p1.00(20.07%)d3.98(79.93%)	0.000016847	1.685292093 Hartree
67	RY(9)F3 s(15.25%)p0.14(2.16%)d5.42(82.59%)	0.000011863	2.467732580 Hartree
68	RY(10)F3 s(37.35%)p1.68(62.64%)d0.00(0.01%)	0.000004214	2.228134056 Hartree
69	RY(1)Cl4 s(0.00%)p1.00(26.51%)d2.77(73.49%)	0.000636924	0.809715164 Hartree
70	RY(2)Cl4 s(0.00%)p1.00(26.51%)d2.77(73.49%)	0.000636924	0.809715164 Hartree
71	RY(3)Cl4 s(31.88%)p1.49(47.65%)d0.64(20.47%)	0.000489033	0.720194126 Hartree
72	RY(4)Cl4 s(0.00%)p1.00(66.19%)d0.51(33.81%)	0.000319071	0.562251028 Hartree
73	RY(5)Cl4 s(0.00%)p1.00(66.19%)d0.51(33.81%)	0.000319071	0.562251028 Hartree
74	RY(6)Cl4 s(34.52%)p1.22(42.18%)d0.67(23.30%)	0.000040135	1.215705184 Hartree
75	RY(7)Cl4 s(0.00%)p1.00(7.35%)d12.60(92.65%)	0.000024323	0.830236083 Hartree
76	RY(8)Cl4 s(0.00%)p1.00(7.35%)d12.60(92.65%)	0.000024323	0.830236083 Hartree
77	RY(9)Cl4 s(48.41%)p0.03(1.22%)d1.04(50.38%)	0.000011035	1.032743759 Hartree
78	RY(10)Cl4 s(85.22%)p0.11(9.39%)d0.06(5.39%)	0.000002637	3.629645812 Hartree
79	RY(1)F5 s(88.72%)p0.12(10.91%)d0.00(0.37%)	0.001374037	1.965449450 Hartree
80	RY(2)F5 s(2.90%)p28.30(82.17%)d5.14(14.93%)	0.000402278	1.459412981 Hartree
81	RY(3)F5 s(11.43%)p1.65(18.83%)d6.10(69.73%)	0.000094706	1.883616330 Hartree
82	RY(4)F5 s(2.11%)p16.43(34.59%)d30.06(63.30%)	0.000069172	1.688353909 Hartree
83	RY(5)F5 s(0.00%)p1.00(10.30%)d8.71(89.70%)	0.000052243	1.826856744 Hartree
84	RY(6)F5 s(0.00%)p1.00(0.08%)d99.99(99.92%)	0.000034300	1.826904710 Hartree
85	RY(7)F5 s(20.81%)p1.93(40.13%)d1.88(39.06%)	0.000030106	1.961309105 Hartree
86	RY(8)F5 s(66.90%)p0.04(2.51%)d0.46(30.59%)	0.000006304	3.196972838 Hartree
87	RY(9)F5 s(0.00%)p1.00(89.78%)d0.11(10.22%)	0.000005728	1.303261108 Hartree
88	RY(10)F5 s(7.16%)p1.57(11.27%)d11.40(81.57%)	0.000001804	2.563512914 Hartree
89	RY(1)F6 s(88.72%)p0.12(10.91%)d0.00(0.37%)	0.001374037	1.965449450 Hartree
90	RY(2)F6 s(2.90%)p28.30(82.17%)d5.14(14.93%)	0.000402278	1.459412981 Hartree
91	RY(3)F6 s(11.43%)p1.65(18.83%)d6.10(69.73%)	0.000094706	1.883616330 Hartree
92	RY(4)F6 s(2.11%)p16.43(34.59%)d30.06(63.30%)	0.000069172	1.688353909 Hartree
93	RY(5)F6 s(0.00%)p1.00(10.30%)d8.71(89.70%)	0.000052243	1.826856744 Hartree
94	RY(6)F6 s(0.00%)p1.00(0.08%)d99.99(99.92%)	0.000034300	1.826904710 Hartree
95	RY(7)F6 s(20.81%)p1.93(40.13%)d1.88(39.06%)	0.000030106	1.961309104 Hartree
96	RY(8)F6 s(66.90%)p0.04(2.51%)d0.46(30.59%)	0.000006304	3.196972839 Hartree
97	RY(9)F6 s(0.00%)p1.00(89.78%)d0.11(10.22%)	0.000005728	1.303261108 Hartree
98	RY(10)F6 s(7.16%)p1.57(11.27%)d11.40(81.57%)	0.000001804	2.563512913 Hartree

Natural Bond Orbitals

Display Range		- / 98
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)P1	959	1.999999916	-73.771428502 Hartree
2	CR(2)P1	960	1.999988299	-10.439657346 Hartree
3	CR(3)P1	961	1.999984924	-4.987221754 Hartree
4	CR(4)P1	962	1.999984924	-4.987221754 Hartree
5	CR(5)P1	963	1.999988443	-4.983792518 Hartree
6	CR(1)F2	964	1.999998726	-24.776716888 Hartree
7	CR(1)F3	965	1.999998724	-24.730154168 Hartree
8	CR(1)Cl4	966	1.999999995	-101.463770826 Hartree
9	CR(2)Cl4	967	1.999992925	-9.566869986 Hartree
10	CR(3)Cl4	968	1.999997268	-7.229577728 Hartree
11	CR(4)Cl4	969	1.999997268	-7.229577728 Hartree
12	CR(5)Cl4	970	1.999990915	-7.238500121 Hartree
13	CR(1)F5	971	1.999998726	-24.776716888 Hartree
14	CR(1)F6	972	1.999998726	-24.776716888 Hartree
15	LP(1)F2	973	1.988301538	-0.972819336 Hartree
16	LP(2)F2	974	1.966109338	-0.487028480 Hartree
17	LP(3)F2	975	1.912838840	-0.482415226 Hartree
18	LP(1)F3	976	1.989605851	-0.928297744 Hartree
19	LP(2)F3	977	1.952370085	-0.444158249 Hartree
20	LP(3)F3	978	1.952370085	-0.444158249 Hartree
21	LP(1)Cl4	979	1.992457359	-0.734877359 Hartree
22	LP(2)Cl4	980	1.964955223	-0.339341455 Hartree
23	LP(3)Cl4	981	1.964955223	-0.339341455 Hartree
24	LP(1)F5	982	1.988301538	-0.972819336 Hartree
25	LP(2)F5	983	1.966109338	-0.487028480 Hartree
26	LP(3)F5	984	1.912838840	-0.482415226 Hartree
27	LP(1)F6	985	1.988301538	-0.972819336 Hartree
28	LP(2)F6	986	1.966109338	-0.487028480 Hartree
29	LP(3)F6	987	1.912838840	-0.482415226 Hartree
30	BD(1)P1-F2	988, 989	1.950571975	-0.875492121 Hartree
31	BD(1)P1-F3	990, 991	1.913807109	-0.805046531 Hartree
32	BD(1)P1-Cl4	992, 993	1.892297618	-0.532508880 Hartree
33	BD(1)P1-F5	994, 995	1.950571975	-0.875492121 Hartree
34	BD(1)P1-F6	996, 997	1.950571975	-0.875492121 Hartree
35	BD*(1)P1-F2		0.173982288	0.190375388 Hartree
36	BD*(1)P1-F3		0.118533238	0.428778916 Hartree
37	BD*(1)P1-Cl4		0.133448111	0.171704526 Hartree
38	BD*(1)P1-F5		0.173982288	0.190375388 Hartree
39	BD*(1)P1-F6		0.173982288	0.190375388 Hartree
40	RY(1)P1	998	0.039538009	0.673469805 Hartree
41	RY(2)P1	999	0.039538009	0.673469805 Hartree
42	RY(3)P1	1000	0.018990756	0.652984440 Hartree
43	RY(4)P1	1001	0.018990756	0.652984440 Hartree
44	RY(5)P1	1002	0.012232756	0.329697487 Hartree
45	RY(6)P1	1003	0.004215922	0.441840293 Hartree
46	RY(7)P1	1004	0.004215922	0.441840293 Hartree
47	RY(8)P1	1005	0.001196216	1.002103398 Hartree
48	RY(9)P1	1006	0.000025862	2.626947245 Hartree
49	RY(1)F2	1007	0.001374037	1.965449450 Hartree
50	RY(2)F2	1008	0.000402278	1.459412981 Hartree
51	RY(3)F2	1009	0.000094706	1.883616330 Hartree
52	RY(4)F2	1010	0.000069172	1.688353909 Hartree
53	RY(5)F2	1011	0.000052243	1.826856744 Hartree
54	RY(6)F2	1012	0.000034300	1.826904710 Hartree
55	RY(7)F2	1013	0.000030106	1.961309102 Hartree
56	RY(8)F2	1014	0.000006304	3.196972828 Hartree
57	RY(9)F2	1015	0.000005728	1.303261108 Hartree
58	RY(10)F2	1016	0.000001804	2.563512926 Hartree
59	RY(1)F3	1017	0.000961705	2.238773385 Hartree
60	RY(2)F3	1018	0.000394611	1.459896337 Hartree
61	RY(3)F3	1019	0.000394611	1.459896337 Hartree
62	RY(4)F3	1020	0.000328307	2.843475153 Hartree
63	RY(5)F3	1021	0.000039833	1.865755801 Hartree
64	RY(6)F3	1022	0.000039833	1.865755801 Hartree
65	RY(7)F3	1023	0.000016847	1.685292093 Hartree
66	RY(8)F3	1024	0.000016847	1.685292093 Hartree
67	RY(9)F3	1025	0.000011863	2.467732580 Hartree
68	RY(10)F3	1026	0.000004214	2.228134056 Hartree
69	RY(1)Cl4	1027	0.000636924	0.809715164 Hartree
70	RY(2)Cl4	1028	0.000636924	0.809715164 Hartree
71	RY(3)Cl4	1029	0.000489033	0.720194126 Hartree
72	RY(4)Cl4	1030	0.000319071	0.562251028 Hartree
73	RY(5)Cl4	1031	0.000319071	0.562251028 Hartree
74	RY(6)Cl4	1032	0.000040135	1.215705184 Hartree
75	RY(7)Cl4	1033	0.000024323	0.830236083 Hartree
76	RY(8)Cl4	1034	0.000024323	0.830236083 Hartree
77	RY(9)Cl4	1035	0.000011035	1.032743759 Hartree
78	RY(10)Cl4	1036	0.000002637	3.629645812 Hartree
79	RY(1)F5	1037	0.001374037	1.965449450 Hartree
80	RY(2)F5	1038	0.000402278	1.459412981 Hartree
81	RY(3)F5	1039	0.000094706	1.883616330 Hartree
82	RY(4)F5	1040	0.000069172	1.688353909 Hartree
83	RY(5)F5	1041	0.000052243	1.826856744 Hartree
84	RY(6)F5	1042	0.000034300	1.826904710 Hartree
85	RY(7)F5	1043	0.000030106	1.961309105 Hartree
86	RY(8)F5	1044	0.000006304	3.196972838 Hartree
87	RY(9)F5	1045	0.000005728	1.303261108 Hartree
88	RY(10)F5	1046	0.000001804	2.563512914 Hartree
89	RY(1)F6	1047	0.001374037	1.965449450 Hartree
90	RY(2)F6	1048	0.000402278	1.459412981 Hartree
91	RY(3)F6	1049	0.000094706	1.883616330 Hartree
92	RY(4)F6	1050	0.000069172	1.688353909 Hartree
93	RY(5)F6	1051	0.000052243	1.826856744 Hartree
94	RY(6)F6	1052	0.000034300	1.826904710 Hartree
95	RY(7)F6	1053	0.000030106	1.961309104 Hartree
96	RY(8)F6	1054	0.000006304	3.196972839 Hartree
97	RY(9)F6	1055	0.000005728	1.303261108 Hartree
98	RY(10)F6	1056	0.000001804	2.563512913 Hartree

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