WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	F4N2
Symmetry	C2
Basis	6-31G(d)
RB3LYP Energy	-508.55196351 Hartree
Dipole Moment	0.1236 Debye
Server	batch (526750)
CPU time	9.9 sec

Rotational Constants

Molecular Orbitals

Display Range		- / 90
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-24.77296 Hartree
2	-	2	-24.77296 Hartree
3	-	2	-24.76727 Hartree
4	-	2	-24.76727 Hartree
5	-	2	-14.58226 Hartree
6	-	2	-14.58214 Hartree
7	-	2	-1.35058 Hartree
8	-	2	-1.30337 Hartree
9	-	2	-1.23841 Hartree
10	-	2	-1.23315 Hartree
11	-	2	-0.94601 Hartree
12	-	2	-0.76472 Hartree
13	-	2	-0.63622 Hartree
14	-	2	-0.62348 Hartree
15	-	2	-0.60678 Hartree
16	-	2	-0.55277 Hartree
17	-	2	-0.53461 Hartree
18	-	2	-0.48333 Hartree
19	-	2	-0.45959 Hartree
20	-	2	-0.45197 Hartree
21	-	2	-0.45185 Hartree
22	-	2	-0.43377 Hartree
23	-	2	-0.43376 Hartree
24	-	2	-0.36108 Hartree
25	-	2	-0.33957 Hartree
26	-	0	-0.02511 Hartree
27	-	0	-0.02128 Hartree
28	-	0	0.04459 Hartree
29	-	0	0.05790 Hartree
30	-	0	0.07998 Hartree
31	-	0	0.56380 Hartree
32	-	0	0.56729 Hartree
33	-	0	0.59329 Hartree
34	-	0	0.59813 Hartree
35	-	0	0.64854 Hartree
36	-	0	0.70644 Hartree
37	-	0	0.74012 Hartree
38	-	0	0.94294 Hartree
39	-	0	0.99559 Hartree
40	-	0	0.99972 Hartree
41	-	0	1.03547 Hartree
42	-	0	1.04385 Hartree
43	-	0	1.09379 Hartree
44	-	0	1.11825 Hartree
45	-	0	1.21126 Hartree
46	-	0	1.26112 Hartree
47	-	0	1.27213 Hartree
48	-	0	1.29926 Hartree
49	-	0	1.32020 Hartree
50	-	0	1.34626 Hartree
51	-	0	1.35614 Hartree
52	-	0	1.36431 Hartree
53	-	0	1.41700 Hartree
54	-	0	1.44317 Hartree
55	-	0	1.53509 Hartree
56	-	0	1.65884 Hartree
57	-	0	1.66134 Hartree
58	-	0	1.67570 Hartree
59	-	0	1.73081 Hartree
60	-	0	1.77964 Hartree
61	-	0	1.80667 Hartree
62	-	0	1.82774 Hartree
63	-	0	1.83457 Hartree
64	-	0	1.85496 Hartree
65	-	0	1.88643 Hartree
66	-	0	1.90455 Hartree
67	-	0	1.93366 Hartree
68	-	0	1.99125 Hartree
69	-	0	2.04970 Hartree
70	-	0	2.09237 Hartree
71	-	0	2.10776 Hartree
72	-	0	2.10943 Hartree
73	-	0	2.18490 Hartree
74	-	0	2.25722 Hartree
75	-	0	2.30906 Hartree
76	-	0	2.52565 Hartree
77	-	0	2.55606 Hartree
78	-	0	2.57150 Hartree
79	-	0	2.64237 Hartree
80	-	0	2.69933 Hartree
81	-	0	2.96526 Hartree
82	-	0	3.00662 Hartree
83	-	0	3.08096 Hartree
84	-	0	3.11179 Hartree
85	-	0	3.46385 Hartree
86	-	0	3.88443 Hartree
87	-	0	3.92427 Hartree
88	-	0	4.13361 Hartree
89	-	0	4.47210 Hartree
90	-	0	4.89334 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	N	0.43649
2	N	0.43649
3	F	-0.22248
4	F	-0.21400
5	F	-0.22248
6	F	-0.21400

Natural Atomic Orbitals

Display Range		- / 90
Orbital	Description	Occupancy	Energy	Actions
1	N1 Cor(1S)	1.999739454	-14.495193413 Hartree
2	N1 Val(2S)	1.548343981	-0.722576671 Hartree
3	N1 Ryd(3S)	0.006802216	1.447621817 Hartree
4	N1 Ryd(4S)	0.000102606	3.927148408 Hartree
5	N1 Val(2p)	0.958204236	-0.288920962 Hartree
6	N1 Ryd(3p)	0.006568948	0.746469060 Hartree
7	N1 Val(2p)	0.928122665	-0.294567895 Hartree
8	N1 Ryd(3p)	0.005869412	0.720412647 Hartree
9	N1 Val(2p)	1.090032536	-0.299512902 Hartree
10	N1 Ryd(3p)	0.006108414	0.750515070 Hartree
11	N1 Ryd(3d)	0.002810679	2.277004744 Hartree
12	N1 Ryd(3d)	0.002682946	2.145888332 Hartree
13	N1 Ryd(3d)	0.002342959	2.007079088 Hartree
14	N1 Ryd(3d)	0.002591935	2.099408077 Hartree
15	N1 Ryd(3d)	0.003188656	2.292587529 Hartree
16	N2 Cor(1S)	1.999739454	-14.495193413 Hartree
17	N2 Val(2S)	1.548343981	-0.722576671 Hartree
18	N2 Ryd(3S)	0.006802216	1.447621817 Hartree
19	N2 Ryd(4S)	0.000102606	3.927148408 Hartree
20	N2 Val(2p)	0.958204236	-0.288920962 Hartree
21	N2 Ryd(3p)	0.006568948	0.746469060 Hartree
22	N2 Val(2p)	0.928122665	-0.294567895 Hartree
23	N2 Ryd(3p)	0.005869412	0.720412647 Hartree
24	N2 Val(2p)	1.090032536	-0.299512902 Hartree
25	N2 Ryd(3p)	0.006108414	0.750515070 Hartree
26	N2 Ryd(3d)	0.002810679	2.277004744 Hartree
27	N2 Ryd(3d)	0.002682946	2.145888332 Hartree
28	N2 Ryd(3d)	0.002342959	2.007079088 Hartree
29	N2 Ryd(3d)	0.002591935	2.099408077 Hartree
30	N2 Ryd(3d)	0.003188656	2.292587529 Hartree
31	F3 Cor(1S)	1.999959890	-24.552020305 Hartree
32	F3 Val(2S)	1.894372742	-1.316065676 Hartree
33	F3 Ryd(3S)	0.002730266	1.523392487 Hartree
34	F3 Ryd(4S)	0.000099802	3.462723345 Hartree
35	F3 Val(2p)	1.859186237	-0.449509732 Hartree
36	F3 Ryd(3p)	0.000897523	1.318012827 Hartree
37	F3 Val(2p)	1.942324545	-0.452046028 Hartree
38	F3 Ryd(3p)	0.000919760	1.257354904 Hartree
39	F3 Val(2p)	1.516514472	-0.436960148 Hartree
40	F3 Ryd(3p)	0.000393615	1.461079259 Hartree
41	F3 Ryd(3d)	0.000422271	1.926102368 Hartree
42	F3 Ryd(3d)	0.001507916	2.309269753 Hartree
43	F3 Ryd(3d)	0.001141511	2.003155186 Hartree
44	F3 Ryd(3d)	0.000361825	1.953577405 Hartree
45	F3 Ryd(3d)	0.001652547	2.261149170 Hartree
46	F4 Cor(1S)	1.999958522	-24.558168599 Hartree
47	F4 Val(2S)	1.891244453	-1.319196260 Hartree
48	F4 Ryd(3S)	0.002161807	1.570977152 Hartree
49	F4 Ryd(4S)	0.000118392	3.475553963 Hartree
50	F4 Val(2p)	1.567419864	-0.444203875 Hartree
51	F4 Ryd(3p)	0.000281410	1.438730854 Hartree
52	F4 Val(2p)	1.794892902	-0.454137467 Hartree
53	F4 Ryd(3p)	0.000963740	1.374032296 Hartree
54	F4 Val(2p)	1.951139277	-0.455323588 Hartree
55	F4 Ryd(3p)	0.000554721	1.229881130 Hartree
56	F4 Ryd(3d)	0.001633205	2.435833199 Hartree
57	F4 Ryd(3d)	0.000949731	1.959282143 Hartree
58	F4 Ryd(3d)	0.000551560	1.881623425 Hartree
59	F4 Ryd(3d)	0.001496714	2.083041920 Hartree
60	F4 Ryd(3d)	0.000637135	2.073067520 Hartree
61	F5 Cor(1S)	1.999959890	-24.552020305 Hartree
62	F5 Val(2S)	1.894372742	-1.316065676 Hartree
63	F5 Ryd(3S)	0.002730266	1.523392487 Hartree
64	F5 Ryd(4S)	0.000099802	3.462723345 Hartree
65	F5 Val(2p)	1.859186237	-0.449509732 Hartree
66	F5 Ryd(3p)	0.000897523	1.318012827 Hartree
67	F5 Val(2p)	1.942324545	-0.452046028 Hartree
68	F5 Ryd(3p)	0.000919760	1.257354904 Hartree
69	F5 Val(2p)	1.516514472	-0.436960148 Hartree
70	F5 Ryd(3p)	0.000393615	1.461079259 Hartree
71	F5 Ryd(3d)	0.000422271	1.926102368 Hartree
72	F5 Ryd(3d)	0.001507916	2.309269753 Hartree
73	F5 Ryd(3d)	0.001141511	2.003155186 Hartree
74	F5 Ryd(3d)	0.000361825	1.953577405 Hartree
75	F5 Ryd(3d)	0.001652547	2.261149170 Hartree
76	F6 Cor(1S)	1.999958522	-24.558168599 Hartree
77	F6 Val(2S)	1.891244453	-1.319196260 Hartree
78	F6 Ryd(3S)	0.002161807	1.570977152 Hartree
79	F6 Ryd(4S)	0.000118392	3.475553963 Hartree
80	F6 Val(2p)	1.567419864	-0.444203875 Hartree
81	F6 Ryd(3p)	0.000281410	1.438730854 Hartree
82	F6 Val(2p)	1.794892902	-0.454137467 Hartree
83	F6 Ryd(3p)	0.000963740	1.374032296 Hartree
84	F6 Val(2p)	1.951139277	-0.455323588 Hartree
85	F6 Ryd(3p)	0.000554721	1.229881130 Hartree
86	F6 Ryd(3d)	0.001633205	2.435833199 Hartree
87	F6 Ryd(3d)	0.000949731	1.959282143 Hartree
88	F6 Ryd(3d)	0.000551560	1.881623425 Hartree
89	F6 Ryd(3d)	0.001496714	2.083041920 Hartree
90	F6 Ryd(3d)	0.000637135	2.073067520 Hartree

Natural Hybrid Orbitals

Display Range		- / 90
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)N1(N2) 1s(18.99%)p4.26(80.81%)d0.01(0.20%)	1.040987634	-0.368066712 Hartree
2	BD(1)N2(N1) 2s(18.99%)p4.26(80.81%)d0.01(0.20%)	1.040987634	-0.368066712 Hartree
3	BD(1)N1(F5) 1s(12.72%)p6.84(86.96%)d0.03(0.32%)	0.770143674	-0.315889203 Hartree
4	BD(1)F5(N1) 5s(14.57%)p5.85(85.27%)d0.01(0.16%)	1.305351949	-0.550951725 Hartree
5	BD(1)N1(F6) 1s(12.98%)p6.68(86.69%)d0.03(0.33%)	0.759407168	-0.314833678 Hartree
6	BD(1)F6(N1) 6s(14.88%)p5.71(84.96%)d0.01(0.16%)	1.297229836	-0.558902283 Hartree
7	BD(1)N2(F3) 2s(12.72%)p6.84(86.96%)d0.03(0.32%)	0.770143674	-0.315889203 Hartree
8	BD(1)F3(N2) 3s(14.57%)p5.85(85.27%)d0.01(0.16%)	1.305351949	-0.550951725 Hartree
9	BD(1)N2(F4) 2s(12.98%)p6.68(86.69%)d0.03(0.33%)	0.759407168	-0.314833678 Hartree
10	BD(1)F4(N2) 4s(14.88%)p5.71(84.96%)d0.01(0.16%)	1.297229836	-0.558902283 Hartree
11	CR(1)N1 s(100.00%)p0.00(0.00%)	1.999740127	-14.495133021 Hartree
12	CR(1)N2 s(100.00%)p0.00(0.00%)	1.999740127	-14.495133021 Hartree
13	CR(1)F3 s(100.00%)	1.999959739	-24.552373732 Hartree
14	CR(1)F4 s(100.00%)	1.999958334	-24.558485343 Hartree
15	CR(1)F5 s(100.00%)	1.999959739	-24.552373732 Hartree
16	CR(1)F6 s(100.00%)	1.999958334	-24.558485343 Hartree
17	LP(1)N1 s(55.61%)p0.80(44.35%)d0.00(0.05%)	1.967861117	-0.573669718 Hartree
18	LP(1)N2 s(55.61%)p0.80(44.35%)d0.00(0.05%)	1.967861117	-0.573669718 Hartree
19	LP(1)F3 s(80.01%)p0.25(19.98%)d0.00(0.00%)	1.996098608	-1.151423235 Hartree
20	LP(2)F3 s(5.40%)p17.51(94.55%)d0.01(0.05%)	1.972611996	-0.497150481 Hartree
21	LP(3)F3 s(0.06%)p99.99(99.88%)d1.13(0.06%)	1.943312598	-0.452265793 Hartree
22	LP(1)F4 s(80.90%)p0.24(19.10%)d0.00(0.00%)	1.996162552	-1.162419967 Hartree
23	LP(2)F4 s(4.05%)p23.68(95.90%)d0.01(0.05%)	1.972615416	-0.490832278 Hartree
24	LP(3)F4 s(0.20%)p99.99(99.74%)d0.31(0.06%)	1.943796438	-0.458220711 Hartree
25	LP(1)F5 s(80.01%)p0.25(19.98%)d0.00(0.00%)	1.996098608	-1.151423235 Hartree
26	LP(2)F5 s(5.40%)p17.51(94.55%)d0.01(0.05%)	1.972611996	-0.497150481 Hartree
27	LP(3)F5 s(0.06%)p99.99(99.88%)d1.13(0.06%)	1.943312598	-0.452265793 Hartree
28	LP(1)F6 s(80.90%)p0.24(19.10%)d0.00(0.00%)	1.996162552	-1.162419967 Hartree
29	LP(2)F6 s(4.05%)p23.68(95.90%)d0.01(0.05%)	1.972615416	-0.490832278 Hartree
30	LP(3)F6 s(0.20%)p99.99(99.74%)d0.31(0.06%)	1.943796438	-0.458220711 Hartree
31	RY*(1)N1 s(0.04%)p99.99(92.43%)d99.99(7.53%)	0.007531721	0.868605515 Hartree
32	RY*(2)N1 s(5.07%)p15.83(80.25%)d2.90(14.68%)	0.006577929	1.007703354 Hartree
33	RY*(3)N1 s(61.60%)p0.29(18.05%)d0.33(20.35%)	0.004316634	1.416378892 Hartree
34	RY*(4)N1 s(3.17%)p2.64(8.36%)d27.95(88.47%)	0.002399997	1.877362566 Hartree
35	RY*(5)N1 s(1.73%)p16.71(28.98%)d39.95(69.29%)	0.002049456	1.683251358 Hartree
36	RY*(6)N1 s(3.95%)p9.86(39.00%)d14.43(57.05%)	0.001284991	1.381311753 Hartree
37	RY*(7)N1 s(8.69%)p1.42(12.30%)d9.09(79.01%)	0.000729563	2.049604930 Hartree
38	RY*(8)N1 s(19.97%)p0.41(8.25%)d3.59(71.78%)	0.000372307	2.023735713 Hartree
39	RY*(9)N1 s(6.67%)p1.98(13.21%)d12.01(80.12%)	0.000084766	2.203107790 Hartree
40	RY*(10)N1 s(88.82%)p0.00(0.37%)d0.12(10.81%)	0.000024558	3.869893391 Hartree
41	RY*(1)N2 s(0.04%)p99.99(92.43%)d99.99(7.53%)	0.007531721	0.868605515 Hartree
42	RY*(2)N2 s(5.07%)p15.83(80.25%)d2.90(14.68%)	0.006577929	1.007703354 Hartree
43	RY*(3)N2 s(61.60%)p0.29(18.05%)d0.33(20.35%)	0.004316634	1.416378892 Hartree
44	RY*(4)N2 s(3.17%)p2.64(8.36%)d27.95(88.47%)	0.002399997	1.877362566 Hartree
45	RY*(5)N2 s(1.73%)p16.71(28.98%)d39.95(69.29%)	0.002049456	1.683251358 Hartree
46	RY*(6)N2 s(3.95%)p9.86(39.00%)d14.43(57.05%)	0.001284991	1.381311753 Hartree
47	RY*(7)N2 s(8.69%)p1.42(12.30%)d9.09(79.01%)	0.000729563	2.049604930 Hartree
48	RY*(8)N2 s(19.97%)p0.41(8.25%)d3.59(71.78%)	0.000372307	2.023735713 Hartree
49	RY*(9)N2 s(6.67%)p1.98(13.21%)d12.01(80.12%)	0.000084766	2.203107790 Hartree
50	RY*(10)N2 s(88.82%)p0.00(0.37%)d0.12(10.81%)	0.000024558	3.869893391 Hartree
51	RY*(1)F3 s(59.09%)p0.64(37.67%)d0.05(3.24%)	0.003675374	1.726713594 Hartree
52	RY*(2)F3 s(10.03%)p7.33(73.57%)d1.63(16.40%)	0.000638576	1.512544299 Hartree
53	RY*(3)F3 s(5.13%)p8.54(43.83%)d9.95(51.04%)	0.000379575	1.777258998 Hartree
54	RY*(4)F3 s(6.42%)p3.87(24.80%)d10.72(68.79%)	0.000179389	1.845012640 Hartree
55	RY*(5)F3 s(1.59%)p12.96(20.62%)d48.90(77.79%)	0.000120641	1.894708079 Hartree
56	RY*(6)F3 s(10.10%)p2.18(21.99%)d6.73(67.92%)	0.000068405	1.742811081 Hartree
57	RY*(7)F3 s(23.79%)p1.35(32.06%)d1.86(44.15%)	0.000056385	1.715482553 Hartree
58	RY*(8)F3 s(18.56%)p0.21(3.93%)d4.18(77.51%)	0.000015534	2.545297044 Hartree
59	RY*(9)F3 s(18.36%)p0.32(5.96%)d4.12(75.68%)	0.000012511	2.249209974 Hartree
60	RY*(10)F3 s(46.89%)p0.77(35.88%)d0.37(17.22%)	0.000003644	2.464341522 Hartree
61	RY*(1)F4 s(56.30%)p0.64(35.98%)d0.14(7.72%)	0.002782949	1.827089741 Hartree
62	RY*(2)F4 s(18.79%)p3.76(70.69%)d0.56(10.52%)	0.000609930	1.589573112 Hartree
63	RY*(3)F4 s(1.33%)p34.72(46.20%)d39.43(52.47%)	0.000385714	1.667514669 Hartree
64	RY*(4)F4 s(5.00%)p2.64(13.17%)d16.37(81.83%)	0.000200685	2.016135589 Hartree
65	RY*(5)F4 s(4.42%)p8.50(37.61%)d13.11(57.97%)	0.000153376	1.770409251 Hartree
66	RY*(6)F4 s(4.76%)p2.06(9.79%)d17.95(85.45%)	0.000062756	1.734548779 Hartree
67	RY*(7)F4 s(83.82%)p0.17(14.34%)d0.02(1.84%)	0.000014739	3.267815744 Hartree
68	RY*(8)F4 s(24.90%)p2.53(62.97%)d0.49(12.12%)	0.000009793	1.265024289 Hartree
69	RY*(9)F4 s(0.22%)p22.84(4.95%)d99.99(94.83%)	0.000011731	2.296177493 Hartree
70	RY*(10)F4 s(0.42%)p10.88(4.60%)d99.99(94.97%)	0.000009184	2.085565727 Hartree
71	RY*(1)F5 s(59.09%)p0.64(37.67%)d0.05(3.24%)	0.003675374	1.726713594 Hartree
72	RY*(2)F5 s(10.03%)p7.33(73.57%)d1.63(16.40%)	0.000638576	1.512544299 Hartree
73	RY*(3)F5 s(5.13%)p8.54(43.83%)d9.95(51.04%)	0.000379575	1.777258998 Hartree
74	RY*(4)F5 s(6.42%)p3.87(24.80%)d10.72(68.79%)	0.000179389	1.845012639 Hartree
75	RY*(5)F5 s(1.59%)p12.96(20.62%)d48.90(77.79%)	0.000120641	1.894708079 Hartree
76	RY*(6)F5 s(10.10%)p2.18(21.99%)d6.73(67.92%)	0.000068405	1.742811081 Hartree
77	RY*(7)F5 s(23.79%)p1.35(32.06%)d1.86(44.15%)	0.000056385	1.715482553 Hartree
78	RY*(8)F5 s(18.56%)p0.21(3.93%)d4.18(77.51%)	0.000015534	2.545297044 Hartree
79	RY*(9)F5 s(18.36%)p0.32(5.96%)d4.12(75.68%)	0.000012511	2.249209975 Hartree
80	RY*(10)F5 s(46.89%)p0.77(35.88%)d0.37(17.22%)	0.000003644	2.464341521 Hartree
81	RY*(1)F6 s(56.30%)p0.64(35.98%)d0.14(7.72%)	0.002782949	1.827089741 Hartree
82	RY*(2)F6 s(18.79%)p3.76(70.69%)d0.56(10.52%)	0.000609930	1.589573112 Hartree
83	RY*(3)F6 s(1.33%)p34.72(46.20%)d39.43(52.47%)	0.000385714	1.667514669 Hartree
84	RY*(4)F6 s(5.00%)p2.64(13.17%)d16.37(81.83%)	0.000200685	2.016135589 Hartree
85	RY*(5)F6 s(4.42%)p8.50(37.61%)d13.11(57.97%)	0.000153376	1.770409251 Hartree
86	RY*(6)F6 s(4.76%)p2.06(9.79%)d17.95(85.45%)	0.000062756	1.734548779 Hartree
87	RY*(7)F6 s(83.82%)p0.17(14.34%)d0.02(1.84%)	0.000014739	3.267815745 Hartree
88	RY*(8)F6 s(24.90%)p2.53(62.97%)d0.49(12.12%)	0.000009793	1.265024289 Hartree
89	RY*(9)F6 s(0.22%)p22.84(4.95%)d99.99(94.83%)	0.000011731	2.296177493 Hartree
90	RY*(10)F6 s(0.42%)p10.88(4.60%)d99.99(94.97%)	0.000009184	2.085565727 Hartree

Natural Bond Orbitals

Display Range		- / 90
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)N1-N2	1, 2	1.978985766	-0.833224360 Hartree
2	BD(1)N1-F5	3, 4	1.989057676	-0.909830586 Hartree
3	BD(1)N1-F6	5, 6	1.986353469	-0.919973222 Hartree
4	BD(1)N2-F3	7, 8	1.989057676	-0.909830586 Hartree
5	BD(1)N2-F4	9, 10	1.986353469	-0.919973222 Hartree
6	CR(1)N1	11	1.999740127	-14.495133021 Hartree
7	CR(1)N2	12	1.999740127	-14.495133021 Hartree
8	CR(1)F3	13	1.999959739	-24.552373732 Hartree
9	CR(1)F4	14	1.999958334	-24.558485343 Hartree
10	CR(1)F5	15	1.999959739	-24.552373732 Hartree
11	CR(1)F6	16	1.999958334	-24.558485343 Hartree
12	LP(1)N1	17	1.967861117	-0.573669718 Hartree
13	LP(1)N2	18	1.967861117	-0.573669718 Hartree
14	LP(1)F3	19	1.996098608	-1.151423235 Hartree
15	LP(2)F3	20	1.972611996	-0.497150481 Hartree
16	LP(3)F3	21	1.943312598	-0.452265793 Hartree
17	LP(1)F4	22	1.996162552	-1.162419967 Hartree
18	LP(2)F4	23	1.972615416	-0.490832278 Hartree
19	LP(3)F4	24	1.943796438	-0.458220711 Hartree
20	LP(1)F5	25	1.996098608	-1.151423235 Hartree
21	LP(2)F5	26	1.972611996	-0.497150481 Hartree
22	LP(3)F5	27	1.943312598	-0.452265793 Hartree
23	LP(1)F6	28	1.996162552	-1.162419967 Hartree
24	LP(2)F6	29	1.972615416	-0.490832278 Hartree
25	LP(3)F6	30	1.943796438	-0.458220711 Hartree
26	RY*(1)N1	31	0.007531721	0.868605515 Hartree
27	RY*(2)N1	32	0.006577929	1.007703354 Hartree
28	RY*(3)N1	33	0.004316634	1.416378892 Hartree
29	RY*(4)N1	34	0.002399997	1.877362566 Hartree
30	RY*(5)N1	35	0.002049456	1.683251358 Hartree
31	RY*(6)N1	36	0.001284991	1.381311753 Hartree
32	RY*(7)N1	37	0.000729563	2.049604930 Hartree
33	RY*(8)N1	38	0.000372307	2.023735713 Hartree
34	RY*(9)N1	39	0.000084766	2.203107790 Hartree
35	RY*(10)N1	40	0.000024558	3.869893391 Hartree
36	RY*(1)N2	41	0.007531721	0.868605515 Hartree
37	RY*(2)N2	42	0.006577929	1.007703354 Hartree
38	RY*(3)N2	43	0.004316634	1.416378892 Hartree
39	RY*(4)N2	44	0.002399997	1.877362566 Hartree
40	RY*(5)N2	45	0.002049456	1.683251358 Hartree
41	RY*(6)N2	46	0.001284991	1.381311753 Hartree
42	RY*(7)N2	47	0.000729563	2.049604930 Hartree
43	RY*(8)N2	48	0.000372307	2.023735713 Hartree
44	RY*(9)N2	49	0.000084766	2.203107790 Hartree
45	RY*(10)N2	50	0.000024558	3.869893391 Hartree
46	RY*(1)F3	51	0.003675374	1.726713594 Hartree
47	RY*(2)F3	52	0.000638576	1.512544299 Hartree
48	RY*(3)F3	53	0.000379575	1.777258998 Hartree
49	RY*(4)F3	54	0.000179389	1.845012640 Hartree
50	RY*(5)F3	55	0.000120641	1.894708079 Hartree
51	RY*(6)F3	56	0.000068405	1.742811081 Hartree
52	RY*(7)F3	57	0.000056385	1.715482553 Hartree
53	RY*(8)F3	58	0.000015534	2.545297044 Hartree
54	RY*(9)F3	59	0.000012511	2.249209974 Hartree
55	RY*(10)F3	60	0.000003644	2.464341522 Hartree
56	RY*(1)F4	61	0.002782949	1.827089741 Hartree
57	RY*(2)F4	62	0.000609930	1.589573112 Hartree
58	RY*(3)F4	63	0.000385714	1.667514669 Hartree
59	RY*(4)F4	64	0.000200685	2.016135589 Hartree
60	RY*(5)F4	65	0.000153376	1.770409251 Hartree
61	RY*(6)F4	66	0.000062756	1.734548779 Hartree
62	RY*(7)F4	67	0.000014739	3.267815744 Hartree
63	RY*(8)F4	68	0.000009793	1.265024289 Hartree
64	RY*(9)F4	69	0.000011731	2.296177493 Hartree
65	RY*(10)F4	70	0.000009184	2.085565727 Hartree
66	RY*(1)F5	71	0.003675374	1.726713594 Hartree
67	RY*(2)F5	72	0.000638576	1.512544299 Hartree
68	RY*(3)F5	73	0.000379575	1.777258998 Hartree
69	RY*(4)F5	74	0.000179389	1.845012639 Hartree
70	RY*(5)F5	75	0.000120641	1.894708079 Hartree
71	RY*(6)F5	76	0.000068405	1.742811081 Hartree
72	RY*(7)F5	77	0.000056385	1.715482553 Hartree
73	RY*(8)F5	78	0.000015534	2.545297044 Hartree
74	RY*(9)F5	79	0.000012511	2.249209975 Hartree
75	RY*(10)F5	80	0.000003644	2.464341521 Hartree
76	RY*(1)F6	81	0.002782949	1.827089741 Hartree
77	RY*(2)F6	82	0.000609930	1.589573112 Hartree
78	RY*(3)F6	83	0.000385714	1.667514669 Hartree
79	RY*(4)F6	84	0.000200685	2.016135589 Hartree
80	RY*(5)F6	85	0.000153376	1.770409251 Hartree
81	RY*(6)F6	86	0.000062756	1.734548779 Hartree
82	RY*(7)F6	87	0.000014739	3.267815745 Hartree
83	RY*(8)F6	88	0.000009793	1.265024289 Hartree
84	RY*(9)F6	89	0.000011731	2.296177493 Hartree
85	RY*(10)F6	90	0.000009184	2.085565727 Hartree
86	BD*(1)N1-N2		0.102989501	0.097090937 Hartree
87	BD*(1)N1-F5		0.086437946	0.042989658 Hartree
88	BD*(1)N1-F6		0.070283535	0.046237261 Hartree
89	BD*(1)N2-F3		0.086437946	0.042989658 Hartree
90	BD*(1)N2-F4		0.070283535	0.046237261 Hartree

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