WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit
Stoichiometry	Cl2HN
Symmetry	CS
Basis	6-311+G(2d,p)
RB3LYP Energy	-975.745177033 Hartree
Dipole Moment	1.4539 Debye
Server	batch (306098)
CPU time	4.9 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	N	-0.028271
2	Cl	-0.100154
3	Cl	-0.100154
4	H	0.228579

Molecular Orbitals

Display Range		- / 103
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-101.59167 Hartree
2	-	2	-101.59167 Hartree
3	-	2	-14.44517 Hartree
4	-	2	-9.50372 Hartree
5	-	2	-9.50372 Hartree
6	-	2	-7.27081 Hartree
7	-	2	-7.27081 Hartree
8	-	2	-7.25772 Hartree
9	-	2	-7.25772 Hartree
10	-	2	-7.25701 Hartree
11	-	2	-7.25701 Hartree
12	-	2	-0.99531 Hartree
13	-	2	-0.85077 Hartree
14	-	2	-0.74912 Hartree
15	-	2	-0.52664 Hartree
16	-	2	-0.48908 Hartree
17	-	2	-0.43027 Hartree
18	-	2	-0.34844 Hartree
19	-	2	-0.34656 Hartree
20	-	2	-0.32928 Hartree
21	-	2	-0.28849 Hartree
22	-	0	-0.10130 Hartree
23	-	0	-0.04351 Hartree
24	-	0	0.00286 Hartree
25	-	0	0.04494 Hartree
26	-	0	0.04881 Hartree
27	-	0	0.06024 Hartree
28	-	0	0.08504 Hartree
29	-	0	0.08755 Hartree
30	-	0	0.09176 Hartree
31	-	0	0.11591 Hartree
32	-	0	0.12249 Hartree
33	-	0	0.13406 Hartree
34	-	0	0.17440 Hartree
35	-	0	0.20547 Hartree
36	-	0	0.25335 Hartree
37	-	0	0.33797 Hartree
38	-	0	0.38100 Hartree
39	-	0	0.39112 Hartree
40	-	0	0.39905 Hartree
41	-	0	0.41264 Hartree
42	-	0	0.42887 Hartree
43	-	0	0.43294 Hartree
44	-	0	0.43990 Hartree
45	-	0	0.44289 Hartree
46	-	0	0.46034 Hartree
47	-	0	0.46239 Hartree
48	-	0	0.46391 Hartree
49	-	0	0.49222 Hartree
50	-	0	0.56764 Hartree
51	-	0	0.58104 Hartree
52	-	0	0.63135 Hartree
53	-	0	0.66162 Hartree
54	-	0	0.72997 Hartree
55	-	0	0.86485 Hartree
56	-	0	0.87279 Hartree
57	-	0	1.03685 Hartree
58	-	0	1.04833 Hartree
59	-	0	1.08505 Hartree
60	-	0	1.09602 Hartree
61	-	0	1.22012 Hartree
62	-	0	1.32329 Hartree
63	-	0	1.56852 Hartree
64	-	0	1.63749 Hartree
65	-	0	1.82321 Hartree
66	-	0	1.88566 Hartree
67	-	0	2.21883 Hartree
68	-	0	2.22701 Hartree
69	-	0	2.25896 Hartree
70	-	0	2.26032 Hartree
71	-	0	2.30874 Hartree
72	-	0	2.32892 Hartree
73	-	0	2.34303 Hartree
74	-	0	2.34727 Hartree
75	-	0	2.35252 Hartree
76	-	0	2.40227 Hartree
77	-	0	2.40546 Hartree
78	-	0	2.42781 Hartree
79	-	0	2.48431 Hartree
80	-	0	2.51122 Hartree
81	-	0	2.52386 Hartree
82	-	0	2.62139 Hartree
83	-	0	2.66555 Hartree
84	-	0	2.89226 Hartree
85	-	0	3.81301 Hartree
86	-	0	3.92216 Hartree
87	-	0	4.26193 Hartree
88	-	0	4.79430 Hartree
89	-	0	4.81105 Hartree
90	-	0	4.85003 Hartree
91	-	0	5.03610 Hartree
92	-	0	5.12677 Hartree
93	-	0	9.65214 Hartree
94	-	0	9.68941 Hartree
95	-	0	25.77867 Hartree
96	-	0	25.78876 Hartree
97	-	0	25.82392 Hartree
98	-	0	25.86914 Hartree
99	-	0	26.54937 Hartree
100	-	0	26.96369 Hartree
101	-	0	35.37049 Hartree
102	-	0	215.61733 Hartree
103	-	0	215.68092 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	N	-0.61141
2	Cl	0.11896
3	Cl	0.11896
4	H	0.37348

Natural Atomic Orbitals

Display Range		- / 103
Orbital	Description	Occupancy	Energy	Actions
1	N1 Cor(1s)	1.999990910	-14.445062223 Hartree
2	N1 Val(2s)	1.653278316	-0.669217851 Hartree
3	N1 Ryd(3s)	0.006075679	0.719315359 Hartree
4	N1 Ryd(4s)	0.000276291	1.950566278 Hartree
5	N1 Ryd(5s)	0.000004448	33.974701738 Hartree
6	N1 Val(2p)	1.588415491	-0.295339316 Hartree
7	N1 Ryd(3p)	0.002816587	0.549637858 Hartree
8	N1 Ryd(4p)	0.000914102	0.934871647 Hartree
9	N1 Ryd(5p)	0.000027961	3.896020566 Hartree
10	N1 Val(2p)	1.280018561	-0.302140185 Hartree
11	N1 Ryd(3p)	0.001770243	0.488641342 Hartree
12	N1 Ryd(4p)	0.000641091	0.796799921 Hartree
13	N1 Ryd(5p)	0.000043124	3.907405088 Hartree
14	N1 Val(2p)	1.046359348	-0.296081428 Hartree
15	N1 Ryd(3p)	0.002431904	0.585432396 Hartree
16	N1 Ryd(4p)	0.000500164	1.356012857 Hartree
17	N1 Ryd(5p)	0.000020254	3.900291016 Hartree
18	N1 Ryd(3d)	0.004190990	1.149012343 Hartree
19	N1 Ryd(4d)	0.000027427	4.769681878 Hartree
20	N1 Ryd(3d)	0.002896838	1.067974119 Hartree
21	N1 Ryd(4d)	0.000000882	4.783083912 Hartree
22	N1 Ryd(3d)	0.008276180	1.366319325 Hartree
23	N1 Ryd(4d)	0.000005744	5.106914194 Hartree
24	N1 Ryd(3d)	0.007308298	1.296331596 Hartree
25	N1 Ryd(4d)	0.000019990	4.898697228 Hartree
26	N1 Ryd(3d)	0.005063690	1.225464088 Hartree
27	N1 Ryd(4d)	0.000032675	4.899833716 Hartree
28	Cl2 Cor(1s)	1.999999995	-101.410132399 Hartree
29	Cl2 Cor(2s)	1.999988560	-9.685104083 Hartree
30	Cl2 Val(3s)	1.906204150	-0.780222060 Hartree
31	Cl2 Ryd(4s)	0.002742119	0.904122165 Hartree
32	Cl2 Ryd(5s)	0.000455413	2.141252305 Hartree
33	Cl2 Ryd(6s)	0.000001135	17.467389208 Hartree
34	Cl2 Ryd(7s)	0.000000002	207.505840849 Hartree
35	Cl2 Cor(2p)	1.999998903	-7.257056085 Hartree
36	Cl2 Val(3p)	1.992115653	-0.345477265 Hartree
37	Cl2 Ryd(4p)	0.001307100	0.414874236 Hartree
38	Cl2 Ryd(5p)	0.000111174	0.504320358 Hartree
39	Cl2 Ryd(6p)	0.000031557	7.902081213 Hartree
40	Cl2 Ryd(7p)	0.000000889	19.556295310 Hartree
41	Cl2 Cor(2p)	1.999998703	-7.261512339 Hartree
42	Cl2 Val(3p)	1.673117785	-0.324552734 Hartree
43	Cl2 Ryd(4p)	0.002548249	0.439078505 Hartree
44	Cl2 Ryd(5p)	0.000036649	0.467555301 Hartree
45	Cl2 Ryd(6p)	0.000005023	8.228122995 Hartree
46	Cl2 Ryd(7p)	0.000000885	18.775147897 Hartree
47	Cl2 Cor(2p)	1.999998447	-7.267030184 Hartree
48	Cl2 Val(3p)	1.285795970	-0.304998583 Hartree
49	Cl2 Ryd(4p)	0.003286956	0.484817889 Hartree
50	Cl2 Ryd(5p)	0.000080624	0.503751619 Hartree
51	Cl2 Ryd(6p)	0.000039931	8.846951083 Hartree
52	Cl2 Ryd(7p)	0.000004232	18.047621522 Hartree
53	Cl2 Ryd(3d)	0.001436321	0.569663578 Hartree
54	Cl2 Ryd(4d)	0.000015177	2.307335482 Hartree
55	Cl2 Ryd(3d)	0.002037553	0.637400725 Hartree
56	Cl2 Ryd(4d)	0.000007458	2.369443011 Hartree
57	Cl2 Ryd(3d)	0.005032251	0.941359331 Hartree
58	Cl2 Ryd(4d)	0.000012537	2.620107702 Hartree
59	Cl2 Ryd(3d)	0.001124374	0.602497777 Hartree
60	Cl2 Ryd(4d)	0.000008236	2.338716619 Hartree
61	Cl2 Ryd(3d)	0.003476838	0.781187210 Hartree
62	Cl2 Ryd(4d)	0.000015859	2.514390180 Hartree
63	Cl3 Cor(1s)	1.999999995	-101.410132400 Hartree
64	Cl3 Cor(2s)	1.999988560	-9.685104083 Hartree
65	Cl3 Val(3s)	1.906204150	-0.780222060 Hartree
66	Cl3 Ryd(4s)	0.002742119	0.904122165 Hartree
67	Cl3 Ryd(5s)	0.000455413	2.141252305 Hartree
68	Cl3 Ryd(6s)	0.000001135	17.467389584 Hartree
69	Cl3 Ryd(7s)	0.000000002	207.505840473 Hartree
70	Cl3 Cor(2p)	1.999998903	-7.257056085 Hartree
71	Cl3 Val(3p)	1.992115653	-0.345477265 Hartree
72	Cl3 Ryd(4p)	0.001307100	0.414874236 Hartree
73	Cl3 Ryd(5p)	0.000111174	0.504320351 Hartree
74	Cl3 Ryd(6p)	0.000031557	7.902081301 Hartree
75	Cl3 Ryd(7p)	0.000000889	19.556295227 Hartree
76	Cl3 Cor(2p)	1.999998703	-7.261512339 Hartree
77	Cl3 Val(3p)	1.673117785	-0.324552734 Hartree
78	Cl3 Ryd(4p)	0.002548249	0.439078506 Hartree
79	Cl3 Ryd(5p)	0.000036649	0.467555298 Hartree
80	Cl3 Ryd(6p)	0.000005023	8.228123082 Hartree
81	Cl3 Ryd(7p)	0.000000885	18.775147819 Hartree
82	Cl3 Cor(2p)	1.999998447	-7.267030184 Hartree
83	Cl3 Val(3p)	1.285795970	-0.304998583 Hartree
84	Cl3 Ryd(4p)	0.003286956	0.484817890 Hartree
85	Cl3 Ryd(5p)	0.000080624	0.503751620 Hartree
86	Cl3 Ryd(6p)	0.000039931	8.846951173 Hartree
87	Cl3 Ryd(7p)	0.000004232	18.047621455 Hartree
88	Cl3 Ryd(3d)	0.001436321	0.569663578 Hartree
89	Cl3 Ryd(4d)	0.000015177	2.307335482 Hartree
90	Cl3 Ryd(3d)	0.002037553	0.637400725 Hartree
91	Cl3 Ryd(4d)	0.000007458	2.369443011 Hartree
92	Cl3 Ryd(3d)	0.005032251	0.941359331 Hartree
93	Cl3 Ryd(4d)	0.000012537	2.620107702 Hartree
94	Cl3 Ryd(3d)	0.001124374	0.602497777 Hartree
95	Cl3 Ryd(4d)	0.000008236	2.338716619 Hartree
96	Cl3 Ryd(3d)	0.003476838	0.781187210 Hartree
97	Cl3 Ryd(4d)	0.000015859	2.514390180 Hartree
98	H4 Val(1s)	0.623242571	0.030546616 Hartree
99	H4 Ryd(2s)	0.001801208	0.633633915 Hartree
100	H4 Ryd(3s)	0.000246763	2.188935801 Hartree
101	H4 Ryd(2p)	0.000684152	2.370983328 Hartree
102	H4 Ryd(2p)	0.000287408	1.825325555 Hartree
103	H4 Ryd(2p)	0.000257296	1.743968289 Hartree

Natural Hybrid Orbitals

Display Range		- / 103
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)N1 s(100.00%)	1.999990910	-14.445062223 Hartree
2	CR(1)Cl2 s(100.00%)	1.999999995	-101.410132399 Hartree
3	CR(2)Cl2 s(100.00%)	1.999988560	-9.685104083 Hartree
4	CR(3)Cl2 s(0.00%)p1.00(100.00%)	1.999998903	-7.257056085 Hartree
5	CR(4)Cl2 s(0.00%)p1.00(100.00%)	1.999998703	-7.261512339 Hartree
6	CR(5)Cl2 s(0.00%)p1.00(100.00%)	1.999998447	-7.267030184 Hartree
7	CR(1)Cl3 s(100.00%)	1.999999995	-101.410132400 Hartree
8	CR(2)Cl3 s(100.00%)	1.999988560	-9.685104083 Hartree
9	CR(3)Cl3 s(0.00%)p1.00(100.00%)	1.999998903	-7.257056085 Hartree
10	CR(4)Cl3 s(0.00%)p1.00(100.00%)	1.999998703	-7.261512339 Hartree
11	CR(5)Cl3 s(0.00%)p1.00(100.00%)	1.999998447	-7.267030184 Hartree
12	LP(1)N1 s(49.27%)p1.02(50.45%)d0.01(0.28%)	1.990781296	-0.481945294 Hartree
13	LP(1)Cl2 s(84.54%)p0.18(15.45%)d0.00(0.00%)	1.999065812	-0.731142016 Hartree
14	LP(2)Cl2 s(2.88%)p33.77(97.11%)d0.00(0.01%)	1.993063824	-0.357792083 Hartree
15	LP(3)Cl2 s(4.19%)p22.88(95.78%)d0.01(0.03%)	1.956891829	-0.363750510 Hartree
16	LP(1)Cl3 s(84.54%)p0.18(15.45%)d0.00(0.00%)	1.999065812	-0.731142016 Hartree
17	LP(2)Cl3 s(2.88%)p33.77(97.11%)d0.00(0.01%)	1.993063824	-0.357792083 Hartree
18	LP(3)Cl3 s(4.19%)p22.88(95.78%)d0.01(0.03%)	1.956891829	-0.363750510 Hartree
19	BD(1)N1(Cl2) 1s(13.40%)p6.42(86.05%)d0.04(0.55%)	1.113110390	-0.356217117 Hartree
20	BD(1)Cl2(N1) 2s(8.61%)p10.53(90.62%)d0.09(0.77%)	0.922937438	-0.282838539 Hartree
21	BD(1)N1(Cl3) 1s(13.40%)p6.42(86.05%)d0.04(0.55%)	1.113110390	-0.356217117 Hartree
22	BD(1)Cl3(N1) 3s(8.61%)p10.53(90.62%)d0.09(0.77%)	0.922937438	-0.282838539 Hartree
23	BD(1)N1(H4) 1s(24.20%)p3.12(75.40%)d0.02(0.39%)	1.383727220	-0.362537635 Hartree
24	BD(1)H4(N1) 4s(99.91%)p0.00(0.09%)	0.623819198	0.037289573 Hartree
25	RY(1)N1 s(26.83%)p0.51(13.75%)d2.22(59.43%)	0.004202726	0.811287815 Hartree
26	RY(2)N1 s(0.00%)p1.00(46.50%)d1.15(53.50%)	0.002462829	0.806043198 Hartree
27	RY(3)N1 s(0.00%)p1.00(15.57%)d5.42(84.43%)	0.001617503	1.014611249 Hartree
28	RY(4)N1 s(19.33%)p1.67(32.23%)d2.51(48.44%)	0.001470086	0.962620037 Hartree
29	RY(5)N1 s(0.00%)p1.00(58.28%)d0.72(41.72%)	0.000488267	1.479295778 Hartree
30	RY(6)N1 s(20.59%)p2.76(56.91%)d1.09(22.50%)	0.000433808	1.436802998 Hartree
31	RY(7)N1 s(7.64%)p11.82(90.36%)d0.26(1.99%)	0.000006827	1.680586304 Hartree
32	RY(8)N1 s(18.85%)p3.48(65.66%)d0.82(15.50%)	0.000004299	2.243334418 Hartree
33	RY(9)N1 s(3.65%)p24.32(88.75%)d2.08(7.61%)	0.000000010	1.253945101 Hartree
34	RY(10)N1 s(36.74%)p0.60(21.88%)d1.13(41.39%)	0.000000053	2.033677114 Hartree
35	RY(11)N1 s(79.84%)p0.13(10.08%)d0.13(10.09%)	0.000000000	28.026591314 Hartree
36	RY(12)N1 s(0.00%)p1.00(59.52%)d0.68(40.48%)	0.000000000	3.271813195 Hartree
37	RY(13)N1 s(0.00%)p1.00(77.26%)d0.29(22.74%)	0.000000043	3.589472582 Hartree
38	RY(14)N1 s(25.60%)p0.44(11.26%)d2.47(63.13%)	0.000000000	6.872280764 Hartree
39	RY(15)N1 s(0.07%)p28.23(1.96%)d99.99(97.97%)	0.000000000	4.702713632 Hartree
40	RY(16)N1 s(4.65%)p15.79(73.43%)d4.71(21.92%)	0.000000000	4.066554631 Hartree
41	RY(17)N1 s(0.00%)p1.00(1.51%)d65.14(98.49%)	0.000000000	4.767024419 Hartree
42	RY(18)N1 s(9.52%)p1.61(15.30%)d7.90(75.18%)	0.000000000	3.996506644 Hartree
43	RY(19)N1 s(0.00%)p1.00(42.20%)d1.37(57.80%)	0.000000527	3.234756053 Hartree
44	RY(20)N1 s(23.07%)p0.87(20.01%)d2.47(56.92%)	0.000000000	2.150591183 Hartree
45	RY(21)N1 s(12.77%)p4.11(52.42%)d2.73(34.81%)	0.000000000	2.767987015 Hartree
46	RY(22)N1 s(10.58%)p4.46(47.19%)d3.99(42.23%)	0.000000003	2.448651406 Hartree
47	RY(1)Cl2 s(2.43%)p10.02(24.30%)d30.20(73.27%)	0.005149265	0.588587902 Hartree
48	RY(2)Cl2 s(3.27%)p12.40(40.59%)d17.15(56.14%)	0.002328480	0.622723878 Hartree
49	RY(3)Cl2 s(27.41%)p1.43(39.21%)d1.22(33.38%)	0.000980397	0.487776562 Hartree
50	RY(4)Cl2 s(35.67%)p1.17(41.62%)d0.64(22.71%)	0.000325054	0.677617092 Hartree
51	RY(5)Cl2 s(5.02%)p10.65(53.45%)d8.28(41.54%)	0.000210955	0.527872156 Hartree
52	RY(6)Cl2 s(28.57%)p1.60(45.70%)d0.90(25.73%)	0.000093684	1.077903880 Hartree
53	RY(7)Cl2 s(6.18%)p3.00(18.53%)d12.17(75.28%)	0.000002596	2.491423698 Hartree
54	RY(8)Cl2 s(3.57%)p15.61(55.68%)d11.42(40.76%)	0.000000000	4.487987936 Hartree
55	RY(9)Cl2 s(0.87%)p99.99(95.45%)d4.22(3.68%)	0.000000000	19.966824450 Hartree
56	RY(10)Cl2 s(0.39%)p86.03(33.19%)d99.99(66.42%)	0.000000914	2.009254189 Hartree
57	RY(11)Cl2 s(12.00%)p6.55(78.66%)d0.78(9.34%)	0.000000000	2.660262629 Hartree
58	RY(12)Cl2 s(30.69%)p1.81(55.41%)d0.45(13.90%)	0.000000000	14.992659482 Hartree
59	RY(13)Cl2 s(14.33%)p4.40(63.07%)d1.58(22.59%)	0.000000000	17.152742832 Hartree
60	RY(14)Cl2 s(3.49%)p16.09(56.15%)d11.56(40.36%)	0.000000234	1.533837650 Hartree
61	RY(15)Cl2 s(14.98%)p1.19(17.76%)d4.49(67.26%)	0.000000000	3.951268557 Hartree
62	RY(16)Cl2 s(3.99%)p16.32(65.20%)d7.71(30.80%)	0.000000003	7.177449948 Hartree
63	RY(17)Cl2 s(15.72%)p3.46(54.35%)d1.90(29.93%)	0.000000184	3.753405294 Hartree
64	RY(18)Cl2 s(93.08%)p0.05(4.51%)d0.03(2.42%)	0.000000000	192.070040555 Hartree
65	RY(19)Cl2 s(4.79%)p11.95(57.27%)d7.91(37.93%)	0.000000000	5.082763806 Hartree
66	RY(20)Cl2 s(4.84%)p10.44(50.53%)d9.22(44.63%)	0.000000000	6.693724438 Hartree
67	RY(21)Cl2 s(6.48%)p11.63(75.36%)d2.80(18.16%)	0.000000001	16.798596093 Hartree
68	RY(22)Cl2 s(8.47%)p5.25(44.47%)d5.56(47.06%)	0.000000586	1.573192440 Hartree
69	RY(23)Cl2 s(2.30%)p6.71(15.44%)d35.77(82.26%)	0.000000000	5.068459368 Hartree
70	RY(24)Cl2 s(48.51%)p0.66(31.92%)d0.40(19.57%)	0.000000000	7.566204161 Hartree
71	RY(25)Cl2 s(21.40%)p2.86(61.10%)d0.82(17.50%)	0.000000000	6.789364480 Hartree
72	RY(26)Cl2 s(1.34%)p16.49(22.10%)d57.14(76.56%)	0.000000845	2.049653099 Hartree
73	RY(1)Cl3 s(2.43%)p10.02(24.30%)d30.20(73.27%)	0.005149265	0.588587901 Hartree
74	RY(2)Cl3 s(3.27%)p12.40(40.59%)d17.15(56.14%)	0.002328480	0.622723884 Hartree
75	RY(3)Cl3 s(27.41%)p1.43(39.21%)d1.22(33.38%)	0.000980397	0.487776565 Hartree
76	RY(4)Cl3 s(35.67%)p1.17(41.62%)d0.64(22.71%)	0.000325054	0.677617090 Hartree
77	RY(5)Cl3 s(5.02%)p10.65(53.45%)d8.28(41.54%)	0.000210955	0.527872158 Hartree
78	RY(6)Cl3 s(28.57%)p1.60(45.70%)d0.90(25.73%)	0.000093684	1.077903895 Hartree
79	RY(7)Cl3 s(6.18%)p3.00(18.53%)d12.17(75.28%)	0.000002596	2.491423679 Hartree
80	RY(8)Cl3 s(1.04%)p74.85(78.14%)d19.94(20.82%)	0.000000000	17.116973288 Hartree
81	RY(9)Cl3 s(6.83%)p9.12(62.25%)d4.53(30.93%)	0.000000000	5.534963607 Hartree
82	RY(10)Cl3 s(0.39%)p86.03(33.19%)d99.99(66.42%)	0.000000914	2.009254189 Hartree
83	RY(11)Cl3 s(12.00%)p6.55(78.66%)d0.78(9.34%)	0.000000000	2.660189493 Hartree
84	RY(12)Cl3 s(42.62%)p0.78(33.11%)d0.57(24.27%)	0.000000000	4.939264383 Hartree
85	RY(13)Cl3 s(6.37%)p12.79(81.39%)d1.92(12.24%)	0.000000000	18.586591932 Hartree
86	RY(14)Cl3 s(3.49%)p16.09(56.15%)d11.56(40.36%)	0.000000234	1.533837865 Hartree
87	RY(15)Cl3 s(36.88%)p0.38(13.96%)d1.33(49.15%)	0.000000000	47.114873696 Hartree
88	RY(16)Cl3 s(3.99%)p16.32(65.20%)d7.71(30.80%)	0.000000003	7.177508130 Hartree
89	RY(17)Cl3 s(15.72%)p3.46(54.35%)d1.90(29.93%)	0.000000184	3.753404845 Hartree
90	RY(18)Cl3 s(86.55%)p0.04(3.10%)d0.12(10.35%)	0.000000000	167.599507985 Hartree
91	RY(19)Cl3 s(4.79%)p11.95(57.28%)d7.91(37.93%)	0.000000000	5.083407685 Hartree
92	RY(20)Cl3 s(2.40%)p19.64(47.12%)d21.03(50.48%)	0.000000000	2.172727374 Hartree
93	RY(21)Cl3 s(6.48%)p11.63(75.36%)d2.80(18.16%)	0.000000001	16.798590666 Hartree
94	RY(22)Cl3 s(8.47%)p5.25(44.47%)d5.56(47.06%)	0.000000586	1.573192394 Hartree
95	RY(23)Cl3 s(0.67%)p49.86(33.56%)d97.70(65.76%)	0.000000000	5.613344785 Hartree
96	RY(24)Cl3 s(48.49%)p0.66(31.95%)d0.40(19.56%)	0.000000000	7.549964095 Hartree
97	RY(25)Cl3 s(2.71%)p24.45(66.27%)d11.45(31.02%)	0.000000000	2.510441925 Hartree
98	RY(26)Cl3 s(1.34%)p16.49(22.10%)d57.14(76.56%)	0.000000845	2.049653098 Hartree
99	RY(1)H4 s(98.59%)p0.01(1.41%)	0.001840825	0.665368447 Hartree
100	RY(2)H4 s(43.08%)p1.32(56.92%)	0.000577725	1.894556803 Hartree
101	RY(3)H4 s(0.00%)p1.00(100.00%)	0.000257296	1.743968289 Hartree
102	RY(4)H4 s(5.38%)p17.60(94.62%)	0.000019855	2.382065393 Hartree
103	RY(5)H4 s(53.05%)p0.89(46.95%)	0.000004499	2.070145000 Hartree

Natural Bond Orbitals

Display Range		- / 103
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)N1	75	1.999990910	-14.445062223 Hartree
2	CR(1)Cl2	76	1.999999995	-101.410132399 Hartree
3	CR(2)Cl2	77	1.999988560	-9.685104083 Hartree
4	CR(3)Cl2	78	1.999998903	-7.257056085 Hartree
5	CR(4)Cl2	79	1.999998703	-7.261512339 Hartree
6	CR(5)Cl2	80	1.999998447	-7.267030184 Hartree
7	CR(1)Cl3	81	1.999999995	-101.410132400 Hartree
8	CR(2)Cl3	82	1.999988560	-9.685104083 Hartree
9	CR(3)Cl3	83	1.999998903	-7.257056085 Hartree
10	CR(4)Cl3	84	1.999998703	-7.261512339 Hartree
11	CR(5)Cl3	85	1.999998447	-7.267030184 Hartree
12	LP(1)N1	86	1.990781296	-0.481945294 Hartree
13	LP(1)Cl2	87	1.999065812	-0.731142016 Hartree
14	LP(2)Cl2	88	1.993063824	-0.357792083 Hartree
15	LP(3)Cl2	89	1.956891829	-0.363750510 Hartree
16	LP(1)Cl3	90	1.999065812	-0.731142016 Hartree
17	LP(2)Cl3	91	1.993063824	-0.357792083 Hartree
18	LP(3)Cl3	92	1.956891829	-0.363750510 Hartree
19	BD(1)N1-Cl2	93, 94	1.995067887	-0.630828715 Hartree
20	BD(1)N1-Cl3	95, 96	1.995067887	-0.630828715 Hartree
21	BD(1)N1-H4	97, 98	1.994875371	-0.671085473 Hartree
22	BD*(1)N1-Cl2		0.040979941	-0.008226942 Hartree
23	BD*(1)N1-Cl3		0.040979941	-0.008226942 Hartree
24	BD*(1)N1-H4		0.012671047	0.345837411 Hartree
25	RY(1)N1	99	0.004202726	0.811287815 Hartree
26	RY(2)N1	100	0.002462829	0.806043198 Hartree
27	RY(3)N1	101	0.001617503	1.014611249 Hartree
28	RY(4)N1	102	0.001470086	0.962620037 Hartree
29	RY(5)N1	103	0.000488267	1.479295778 Hartree
30	RY(6)N1	104	0.000433808	1.436802998 Hartree
31	RY(7)N1	105	0.000006827	1.680586304 Hartree
32	RY(8)N1	106	0.000004299	2.243334418 Hartree
33	RY(9)N1	107	0.000000010	1.253945101 Hartree
34	RY(10)N1	108	0.000000053	2.033677114 Hartree
35	RY(11)N1	109	0.000000000	28.026591314 Hartree
36	RY(12)N1	110	0.000000000	3.271813195 Hartree
37	RY(13)N1	111	0.000000043	3.589472582 Hartree
38	RY(14)N1	112	0.000000000	6.872280764 Hartree
39	RY(15)N1	113	0.000000000	4.702713632 Hartree
40	RY(16)N1	114	0.000000000	4.066554631 Hartree
41	RY(17)N1	115	0.000000000	4.767024419 Hartree
42	RY(18)N1	116	0.000000000	3.996506644 Hartree
43	RY(19)N1	117	0.000000527	3.234756053 Hartree
44	RY(20)N1	118	0.000000000	2.150591183 Hartree
45	RY(21)N1	119	0.000000000	2.767987015 Hartree
46	RY(22)N1	120	0.000000003	2.448651406 Hartree
47	RY(1)Cl2	121	0.005149265	0.588587902 Hartree
48	RY(2)Cl2	122	0.002328480	0.622723878 Hartree
49	RY(3)Cl2	123	0.000980397	0.487776562 Hartree
50	RY(4)Cl2	124	0.000325054	0.677617092 Hartree
51	RY(5)Cl2	125	0.000210955	0.527872156 Hartree
52	RY(6)Cl2	126	0.000093684	1.077903880 Hartree
53	RY(7)Cl2	127	0.000002596	2.491423698 Hartree
54	RY(8)Cl2	128	0.000000000	4.487987936 Hartree
55	RY(9)Cl2	129	0.000000000	19.966824450 Hartree
56	RY(10)Cl2	130	0.000000914	2.009254189 Hartree
57	RY(11)Cl2	131	0.000000000	2.660262629 Hartree
58	RY(12)Cl2	132	0.000000000	14.992659482 Hartree
59	RY(13)Cl2	133	0.000000000	17.152742832 Hartree
60	RY(14)Cl2	134	0.000000234	1.533837650 Hartree
61	RY(15)Cl2	135	0.000000000	3.951268557 Hartree
62	RY(16)Cl2	136	0.000000003	7.177449948 Hartree
63	RY(17)Cl2	137	0.000000184	3.753405294 Hartree
64	RY(18)Cl2	138	0.000000000	192.070040555 Hartree
65	RY(19)Cl2	139	0.000000000	5.082763806 Hartree
66	RY(20)Cl2	140	0.000000000	6.693724438 Hartree
67	RY(21)Cl2	141	0.000000001	16.798596093 Hartree
68	RY(22)Cl2	142	0.000000586	1.573192440 Hartree
69	RY(23)Cl2	143	0.000000000	5.068459368 Hartree
70	RY(24)Cl2	144	0.000000000	7.566204161 Hartree
71	RY(25)Cl2	145	0.000000000	6.789364480 Hartree
72	RY(26)Cl2	146	0.000000845	2.049653099 Hartree
73	RY(1)Cl3	147	0.005149265	0.588587901 Hartree
74	RY(2)Cl3	148	0.002328480	0.622723884 Hartree
75	RY(3)Cl3	149	0.000980397	0.487776565 Hartree
76	RY(4)Cl3	150	0.000325054	0.677617090 Hartree
77	RY(5)Cl3	151	0.000210955	0.527872158 Hartree
78	RY(6)Cl3	152	0.000093684	1.077903895 Hartree
79	RY(7)Cl3	153	0.000002596	2.491423679 Hartree
80	RY(8)Cl3	154	0.000000000	17.116973288 Hartree
81	RY(9)Cl3	155	0.000000000	5.534963607 Hartree
82	RY(10)Cl3	156	0.000000914	2.009254189 Hartree
83	RY(11)Cl3	157	0.000000000	2.660189493 Hartree
84	RY(12)Cl3	158	0.000000000	4.939264383 Hartree
85	RY(13)Cl3	159	0.000000000	18.586591932 Hartree
86	RY(14)Cl3	160	0.000000234	1.533837865 Hartree
87	RY(15)Cl3	161	0.000000000	47.114873696 Hartree
88	RY(16)Cl3	162	0.000000003	7.177508130 Hartree
89	RY(17)Cl3	163	0.000000184	3.753404845 Hartree
90	RY(18)Cl3	164	0.000000000	167.599507985 Hartree
91	RY(19)Cl3	165	0.000000000	5.083407685 Hartree
92	RY(20)Cl3	166	0.000000000	2.172727374 Hartree
93	RY(21)Cl3	167	0.000000001	16.798590666 Hartree
94	RY(22)Cl3	168	0.000000586	1.573192394 Hartree
95	RY(23)Cl3	169	0.000000000	5.613344785 Hartree
96	RY(24)Cl3	170	0.000000000	7.549964095 Hartree
97	RY(25)Cl3	171	0.000000000	2.510441925 Hartree
98	RY(26)Cl3	172	0.000000845	2.049653098 Hartree
99	RY(1)H4	173	0.001840825	0.665368447 Hartree
100	RY(2)H4	174	0.000577725	1.894556803 Hartree
101	RY(3)H4	175	0.000257296	1.743968289 Hartree
102	RY(4)H4	176	0.000019855	2.382065393 Hartree
103	RY(5)H4	177	0.000004499	2.070145000 Hartree

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