WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	AlCl5
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-2543.58882821 Hartree
Dipole Moment	2.5324 Debye
Server	batch (331009)
CPU time	6.6 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.0325223	0.03444123668
b	0.6451346	0.02151937391
c	0.6193701	0.02065996270

Atom	Symbol	Charge
1	Al	0.564274
2	Cl	-0.220423
3	Cl	-0.213091
4	Cl	-0.213091
5	Cl	0.034132
6	Cl	0.048199

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy	Actions
1	-	2	-	-101.66131 Ha
2	-	2	-	-101.63709 Ha
3	-	2	-	-101.55338 Ha
4	-	2	-	-101.54475 Ha
5	-	2	-	-101.54475 Ha
6	-	2	-	-56.15070 Ha
7	-	2	-	-9.57663 Ha
8	-	2	-	-9.55214 Ha
9	-	2	-	-9.47178 Ha
10	-	2	-	-9.46335 Ha
11	-	2	-	-9.46335 Ha
12	-	2	-	-7.34314 Ha
13	-	2	-	-7.33039 Ha
14	-	2	-	-7.32825 Ha
15	-	2	-	-7.32026 Ha
16	-	2	-	-7.30414 Ha
17	-	2	-	-7.30394 Ha
18	-	2	-	-7.23189 Ha
19	-	2	-	-7.22819 Ha
20	-	2	-	-7.22698 Ha
21	-	2	-	-7.22370 Ha
22	-	2	-	-7.22368 Ha
23	-	2	-	-7.21931 Ha
24	-	2	-	-7.21928 Ha
25	-	2	-	-7.21876 Ha
26	-	2	-	-7.21876 Ha
27	-	2	-	-4.22987 Ha
28	-	2	-	-2.78580 Ha
29	-	2	-	-2.78202 Ha
30	-	2	-	-2.78180 Ha
31	-	2	-	-0.97751 Ha
32	-	2	-	-0.84150 Ha
33	-	2	-	-0.82545 Ha
34	-	2	-	-0.82180 Ha
35	-	2	-	-0.81930 Ha
36	-	2	-	-0.52607 Ha
37	-	2	-	-0.48094 Ha
38	-	2	-	-0.45062 Ha
39	-	2	-	-0.44450 Ha
40	-	2	-	-0.39991 Ha
41	-	2	-	-0.39667 Ha
42	-	2	-	-0.37194 Ha
43	-	2	-	-0.35740 Ha
44	-	2	-	-0.34967 Ha
45	-	2	-	-0.34822 Ha
46	-	2	-	-0.34593 Ha
47	-	2	-	-0.34255 Ha
48	-	2	-	-0.33604 Ha
49	-	2	-	-0.32388 Ha
50	-	0	-	-0.18642 Ha
51	-	0	-	-0.03687 Ha
52	-	0	-	-0.01401 Ha
53	-	0	-	0.05722 Ha
54	-	0	-	0.05892 Ha
55	-	0	-	0.09736 Ha
56	-	0	-	0.14301 Ha
57	-	0	-	0.17645 Ha
58	-	0	-	0.17839 Ha
59	-	0	-	0.31763 Ha
60	-	0	-	0.32397 Ha
61	-	0	-	0.33108 Ha
62	-	0	-	0.33700 Ha
63	-	0	-	0.34239 Ha
64	-	0	-	0.34747 Ha
65	-	0	-	0.36707 Ha
66	-	0	-	0.38831 Ha
67	-	0	-	0.41218 Ha
68	-	0	-	0.43501 Ha
69	-	0	-	0.44667 Ha
70	-	0	-	0.44847 Ha
71	-	0	-	0.46577 Ha
72	-	0	-	0.48000 Ha
73	-	0	-	0.49380 Ha
74	-	0	-	0.50959 Ha
75	-	0	-	0.51867 Ha
76	-	0	-	0.53926 Ha
77	-	0	-	0.54623 Ha
78	-	0	-	0.57919 Ha
79	-	0	-	0.62951 Ha
80	-	0	-	0.63190 Ha
81	-	0	-	0.64626 Ha
82	-	0	-	0.65931 Ha
83	-	0	-	0.68751 Ha
84	-	0	-	0.70587 Ha
85	-	0	-	0.71862 Ha
86	-	0	-	0.73959 Ha
87	-	0	-	0.78826 Ha
88	-	0	-	0.80284 Ha
89	-	0	-	0.80729 Ha
90	-	0	-	0.84316 Ha
91	-	0	-	0.85335 Ha
92	-	0	-	0.85624 Ha
93	-	0	-	0.86098 Ha
94	-	0	-	0.86112 Ha
95	-	0	-	0.86279 Ha
96	-	0	-	0.87651 Ha
97	-	0	-	0.89287 Ha
98	-	0	-	0.89366 Ha
99	-	0	-	0.90769 Ha
100	-	0	-	0.94544 Ha
101	-	0	-	0.95536 Ha
102	-	0	-	0.96283 Ha
103	-	0	-	1.02100 Ha
104	-	0	-	1.02708 Ha
105	-	0	-	1.18614 Ha
106	-	0	-	1.22896 Ha
107	-	0	-	1.27842 Ha
108	-	0	-	1.28711 Ha
109	-	0	-	2.06926 Ha
110	-	0	-	4.11495 Ha
111	-	0	-	4.18223 Ha
112	-	0	-	4.25473 Ha
113	-	0	-	4.26052 Ha
114	-	0	-	4.29172 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	Al	1.43147
2	Cl	-0.49478
3	Cl	-0.50885
4	Cl	-0.50885
5	Cl	0.03778
6	Cl	0.04323

					Show all
Orbital	Description	Occupancy	Spin	Energy	Actions
1	Al1 Cor(1s)	1.999999978	-	-52.713308080 Hartree
2	Al1 Cor(2s)	1.999983805	-	-7.667139308 Hartree
3	Al1 Val(3s)	0.589257097	-	-0.173143536 Hartree
4	Al1 Ryd(4s)	0.001055014	-	0.180081192 Hartree
5	Al1 Ryd(5s)	0.000111202	-	1.976189919 Hartree
6	Al1 Cor(2p)	1.999987583	-	-2.785781289 Hartree
7	Al1 Val(3p)	0.272860130	-	-0.050868660 Hartree
8	Al1 Ryd(4p)	0.001734493	-	0.161065689 Hartree
9	Al1 Cor(2p)	1.999964065	-	-2.781964456 Hartree
10	Al1 Val(3p)	0.317246462	-	0.028678478 Hartree
11	Al1 Ryd(4p)	0.006310281	-	0.180511060 Hartree
12	Al1 Cor(2p)	1.999964433	-	-2.781752646 Hartree
13	Al1 Val(3p)	0.317443612	-	0.030137477 Hartree
14	Al1 Ryd(4p)	0.006263777	-	0.180235878 Hartree
15	Al1 Ryd(3d)	0.007779331	-	0.464691535 Hartree
16	Al1 Ryd(3d)	0.008017809	-	0.463445847 Hartree
17	Al1 Ryd(3d)	0.016351238	-	0.601272010 Hartree
18	Al1 Ryd(3d)	0.009668122	-	0.566531302 Hartree
19	Al1 Ryd(3d)	0.014534523	-	0.593106427 Hartree
20	Cl2 Cor(1s)	1.999999996	-	-101.390954683 Hartree
21	Cl2 Cor(2s)	1.999989006	-	-9.633609735 Hartree
22	Cl2 Val(3s)	1.903971748	-	-0.771083056 Hartree
23	Cl2 Ryd(4s)	0.000649912	-	0.700561384 Hartree
24	Cl2 Ryd(5s)	0.000000443	-	4.252457769 Hartree
25	Cl2 Cor(2p)	1.999994882	-	-7.228207139 Hartree
26	Cl2 Val(3p)	1.890745242	-	-0.338581693 Hartree
27	Cl2 Ryd(4p)	0.000852565	-	0.524799369 Hartree
28	Cl2 Cor(2p)	1.999989367	-	-7.231742322 Hartree
29	Cl2 Val(3p)	1.745032711	-	-0.355702760 Hartree
30	Cl2 Ryd(4p)	0.000867807	-	0.466047513 Hartree
31	Cl2 Cor(2p)	1.999994249	-	-7.226917249 Hartree
32	Cl2 Val(3p)	1.945856443	-	-0.334662814 Hartree
33	Cl2 Ryd(4p)	0.000232835	-	0.507966885 Hartree
34	Cl2 Ryd(3d)	0.001394275	-	0.883663964 Hartree
35	Cl2 Ryd(3d)	0.000048146	-	0.854340586 Hartree
36	Cl2 Ryd(3d)	0.001280898	-	0.883837117 Hartree
37	Cl2 Ryd(3d)	0.002821188	-	0.984139467 Hartree
38	Cl2 Ryd(3d)	0.001060509	-	0.907270311 Hartree
39	Cl3 Cor(1s)	1.999999996	-	-101.382081057 Hartree
40	Cl3 Cor(2s)	1.999988315	-	-9.625431865 Hartree
41	Cl3 Val(3s)	1.900263995	-	-0.762258956 Hartree
42	Cl3 Ryd(4s)	0.000690423	-	0.737698230 Hartree
43	Cl3 Ryd(5s)	0.000000494	-	4.265251177 Hartree
44	Cl3 Cor(2p)	1.999995006	-	-7.219289415 Hartree
45	Cl3 Val(3p)	1.919882333	-	-0.330251973 Hartree
46	Cl3 Ryd(4p)	0.000430854	-	0.513396331 Hartree
47	Cl3 Cor(2p)	1.999992295	-	-7.219919311 Hartree
48	Cl3 Val(3p)	1.889912061	-	-0.332936956 Hartree
49	Cl3 Ryd(4p)	0.000455042	-	0.511080381 Hartree
50	Cl3 Cor(2p)	1.999989999	-	-7.222340701 Hartree
51	Cl3 Val(3p)	1.789691873	-	-0.343837229 Hartree
52	Cl3 Ryd(4p)	0.000719871	-	0.481246343 Hartree
53	Cl3 Ryd(3d)	0.000387651	-	0.870395721 Hartree
54	Cl3 Ryd(3d)	0.001096419	-	0.885841026 Hartree
55	Cl3 Ryd(3d)	0.002621473	-	0.972498157 Hartree
56	Cl3 Ryd(3d)	0.000448981	-	0.875964846 Hartree
57	Cl3 Ryd(3d)	0.002278111	-	0.949358686 Hartree
58	Cl4 Cor(1s)	1.999999996	-	-101.382081057 Hartree
59	Cl4 Cor(2s)	1.999988315	-	-9.625431865 Hartree
60	Cl4 Val(3s)	1.900263995	-	-0.762258956 Hartree
61	Cl4 Ryd(4s)	0.000690423	-	0.737698230 Hartree
62	Cl4 Ryd(5s)	0.000000494	-	4.265251177 Hartree
63	Cl4 Cor(2p)	1.999995006	-	-7.219289415 Hartree
64	Cl4 Val(3p)	1.919882333	-	-0.330251973 Hartree
65	Cl4 Ryd(4p)	0.000430854	-	0.513396331 Hartree
66	Cl4 Cor(2p)	1.999992295	-	-7.219919311 Hartree
67	Cl4 Val(3p)	1.889912061	-	-0.332936956 Hartree
68	Cl4 Ryd(4p)	0.000455042	-	0.511080381 Hartree
69	Cl4 Cor(2p)	1.999989999	-	-7.222340701 Hartree
70	Cl4 Val(3p)	1.789691873	-	-0.343837229 Hartree
71	Cl4 Ryd(4p)	0.000719871	-	0.481246343 Hartree
72	Cl4 Ryd(3d)	0.000387651	-	0.870395721 Hartree
73	Cl4 Ryd(3d)	0.001096419	-	0.885841026 Hartree
74	Cl4 Ryd(3d)	0.002621473	-	0.972498157 Hartree
75	Cl4 Ryd(3d)	0.000448981	-	0.875964846 Hartree
76	Cl4 Ryd(3d)	0.002278111	-	0.949358686 Hartree
77	Cl5 Cor(1s)	1.999999993	-	-101.528251119 Hartree
78	Cl5 Cor(2s)	1.999990976	-	-9.709237461 Hartree
79	Cl5 Val(3s)	1.918056159	-	-0.861374095 Hartree
80	Cl5 Ryd(4s)	0.002349928	-	0.611076143 Hartree
81	Cl5 Ryd(5s)	0.000017811	-	4.080121299 Hartree
82	Cl5 Cor(2p)	1.999990284	-	-7.335248509 Hartree
83	Cl5 Val(3p)	1.620035334	-	-0.412380847 Hartree
84	Cl5 Ryd(4p)	0.002784281	-	0.509897513 Hartree
85	Cl5 Cor(2p)	1.999991288	-	-7.338277883 Hartree
86	Cl5 Val(3p)	1.411059843	-	-0.400082016 Hartree
87	Cl5 Ryd(4p)	0.002349172	-	0.477740371 Hartree
88	Cl5 Cor(2p)	1.999995346	-	-7.328227880 Hartree
89	Cl5 Val(3p)	1.990670538	-	-0.411764806 Hartree
90	Cl5 Ryd(4p)	0.000694570	-	0.438478752 Hartree
91	Cl5 Ryd(3d)	0.006012141	-	0.819182424 Hartree
92	Cl5 Ryd(3d)	0.000923482	-	0.770053220 Hartree
93	Cl5 Ryd(3d)	0.001768411	-	0.766555408 Hartree
94	Cl5 Ryd(3d)	0.003367357	-	0.786725873 Hartree
95	Cl5 Ryd(3d)	0.002166329	-	0.805192951 Hartree
96	Cl6 Cor(1s)	1.999999998	-	-101.424122742 Hartree
97	Cl6 Cor(2s)	1.999994780	-	-9.764701746 Hartree
98	Cl6 Val(3s)	1.946040666	-	-0.845461872 Hartree
99	Cl6 Ryd(4s)	0.001370529	-	0.548205063 Hartree
100	Cl6 Ryd(5s)	0.000006707	-	4.103242512 Hartree
101	Cl6 Cor(2p)	1.999994483	-	-7.309828390 Hartree
102	Cl6 Val(3p)	1.648206416	-	-0.381424314 Hartree
103	Cl6 Ryd(4p)	0.001272413	-	0.439591743 Hartree
104	Cl6 Cor(2p)	1.999995684	-	-7.314611858 Hartree
105	Cl6 Val(3p)	1.347994001	-	-0.372275165 Hartree
106	Cl6 Ryd(4p)	0.002489076	-	0.426574191 Hartree
107	Cl6 Cor(2p)	1.999998565	-	-7.303923817 Hartree
108	Cl6 Val(3p)	1.996773109	-	-0.388659668 Hartree
109	Cl6 Ryd(4p)	0.000781848	-	0.418294272 Hartree
110	Cl6 Ryd(3d)	0.005395404	-	0.850116916 Hartree
111	Cl6 Ryd(3d)	0.000762831	-	0.793474970 Hartree
112	Cl6 Ryd(3d)	0.001429608	-	0.791218167 Hartree
113	Cl6 Ryd(3d)	0.002329428	-	0.798244875 Hartree
114	Cl6 Ryd(3d)	0.001935647	-	0.817052959 Hartree

					Show all
Orbital	Description	Occupancy	Spin	Energy	Actions
1	CR(1)Al1 s(100.00%)	1.999999978	-	-52.713308080 Hartree
2	CR(2)Al1 s(100.00%)	1.999983805	-	-7.667139308 Hartree
3	CR(3)Al1 s(0.00%)p1.00(100.00%)	1.999987583	-	-2.785781289 Hartree
4	CR(4)Al1 s(0.00%)p1.00(100.00%)	1.999964065	-	-2.781964456 Hartree
5	CR(5)Al1 s(0.00%)p1.00(100.00%)	1.999964433	-	-2.781752646 Hartree
6	CR(1)Cl2 s(100.00%)	1.999999996	-	-101.390954683 Hartree
7	CR(2)Cl2 s(100.00%)	1.999989006	-	-9.633609735 Hartree
8	CR(3)Cl2 s(0.00%)p1.00(100.00%)	1.999994882	-	-7.228207139 Hartree
9	CR(4)Cl2 s(0.00%)p1.00(100.00%)	1.999989367	-	-7.231742322 Hartree
10	CR(5)Cl2 s(0.00%)p1.00(100.00%)	1.999994249	-	-7.226917249 Hartree
11	CR(1)Cl3 s(100.00%)	1.999999996	-	-101.382081057 Hartree
12	CR(2)Cl3 s(100.00%)	1.999988315	-	-9.625431865 Hartree
13	CR(3)Cl3 s(0.00%)p1.00(100.00%)	1.999995006	-	-7.219289415 Hartree
14	CR(4)Cl3 s(0.00%)p1.00(100.00%)	1.999992295	-	-7.219919311 Hartree
15	CR(5)Cl3 s(0.00%)p1.00(100.00%)	1.999989999	-	-7.222340701 Hartree
16	CR(1)Cl4 s(100.00%)	1.999999996	-	-101.382081057 Hartree
17	CR(2)Cl4 s(100.00%)	1.999988315	-	-9.625431865 Hartree
18	CR(3)Cl4 s(0.00%)p1.00(100.00%)	1.999995006	-	-7.219289415 Hartree
19	CR(4)Cl4 s(0.00%)p1.00(100.00%)	1.999992295	-	-7.219919311 Hartree
20	CR(5)Cl4 s(0.00%)p1.00(100.00%)	1.999989999	-	-7.222340701 Hartree
21	CR(1)Cl5 s(100.00%)	1.999999993	-	-101.528251119 Hartree
22	CR(2)Cl5 s(100.00%)	1.999990976	-	-9.709237461 Hartree
23	CR(3)Cl5 s(0.00%)p1.00(100.00%)	1.999990284	-	-7.335248509 Hartree
24	CR(4)Cl5 s(0.00%)p1.00(100.00%)	1.999991288	-	-7.338277883 Hartree
25	CR(5)Cl5 s(0.00%)p1.00(100.00%)	1.999995346	-	-7.328227880 Hartree
26	CR(1)Cl6 s(100.00%)	1.999999998	-	-101.424122742 Hartree
27	CR(2)Cl6 s(100.00%)	1.999994780	-	-9.764701746 Hartree
28	CR(3)Cl6 s(0.00%)p1.00(100.00%)	1.999994483	-	-7.309828390 Hartree
29	CR(4)Cl6 s(0.00%)p1.00(100.00%)	1.999995684	-	-7.314611858 Hartree
30	CR(5)Cl6 s(0.00%)p1.00(100.00%)	1.999998565	-	-7.303923817 Hartree
31	LP(1)Cl2 s(74.26%)p0.35(25.73%)d0.00(0.01%)	1.987125377	-	-0.663316539 Hartree
32	LP(2)Cl2 s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.947104602	-	-0.334693044 Hartree
33	LP(3)Cl2 s(0.30%)p99.99(99.63%)d0.23(0.07%)	1.896374522	-	-0.339464102 Hartree
34	LP(1)Cl3 s(74.07%)p0.35(25.92%)d0.00(0.01%)	1.986516710	-	-0.654485187 Hartree
35	LP(2)Cl3 s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.942165905	-	-0.327489944 Hartree
36	LP(3)Cl3 s(0.02%)p99.99(99.92%)d4.40(0.07%)	1.923865546	-	-0.330225409 Hartree
37	LP(1)Cl4 s(74.07%)p0.35(25.92%)d0.00(0.01%)	1.986516710	-	-0.654485187 Hartree
38	LP(2)Cl4 s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.942165905	-	-0.327489944 Hartree
39	LP(3)Cl4 s(0.02%)p99.99(99.92%)d4.40(0.07%)	1.923865546	-	-0.330225409 Hartree
40	LP(1)Cl5 s(66.08%)p0.51(33.91%)d0.00(0.01%)	1.996218565	-	-0.709478257 Hartree
41	LP(2)Cl5 s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.991312795	-	-0.412042089 Hartree
42	LP(1)Cl6 s(88.67%)p0.13(11.32%)d0.00(0.00%)	1.998647626	-	-0.796310208 Hartree
43	LP(2)Cl6 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.997581402	-	-0.389000023 Hartree
44	LP(3)Cl6 s(6.34%)p14.76(93.63%)d0.00(0.03%)	1.994164229	-	-0.419054102 Hartree
45	BD(1)Al1(Cl2) 1s(28.73%)p2.37(68.19%)d0.11(3.08%)	0.390238599	-	0.011826516 Hartree
46	BD(1)Cl2(Al1) 2s(25.44%)p2.92(74.34%)d0.01(0.22%)	1.662738342	-	-0.460067632 Hartree
47	BD(1)Al1(Cl3) 1s(31.13%)p2.13(66.19%)d0.09(2.68%)	0.399620199	-	0.011835955 Hartree
48	BD(1)Cl3(Al1) 3s(25.91%)p2.85(73.86%)d0.01(0.23%)	1.655230925	-	-0.454316968 Hartree
49	BD(1)Al1(Cl4) 1s(31.13%)p2.13(66.19%)d0.09(2.68%)	0.399620199	-	0.011835955 Hartree
50	BD(1)Cl4(Al1) 4s(25.91%)p2.85(73.86%)d0.01(0.23%)	1.655230925	-	-0.454316968 Hartree
51	BD(1)Al1(Cl5) 1s(8.77%)p10.04(88.04%)d0.36(3.19%)	0.293710152	-	-0.045749710 Hartree
52	BD(1)Cl5(Al1) 5s(27.04%)p2.70(72.91%)d0.00(0.04%)	1.878205257	-	-0.542431528 Hartree
53	BD(1)Cl5(Cl6) 5s(6.96%)p13.27(92.38%)d0.10(0.66%)	1.086988310	-	-0.413999947 Hartree
54	BD(1)Cl6(Cl5) 6s(5.05%)p18.65(94.14%)d0.16(0.81%)	0.961158759	-	-0.373841385 Hartree
55	RY(1)Al1 s(0.06%)p99.99(22.52%)d99.99(77.42%)	0.024421527	-	0.482131147 Hartree
56	RY(2)Al1 s(0.00%)p1.00(23.70%)d3.22(76.30%)	0.023294339	-	0.487647667 Hartree
57	RY(3)Al1 s(1.72%)p4.06(6.97%)d53.12(91.31%)	0.014647011	-	0.505358023 Hartree
58	RY(4)Al1 s(0.00%)p1.00(1.21%)d81.87(98.79%)	0.008075612	-	0.456830316 Hartree
59	RY(5)Al1 s(2.61%)p1.69(4.40%)d35.59(92.98%)	0.007598638	-	0.437643948 Hartree
60	RY(6)Al1 s(1.79%)p41.94(75.16%)d12.86(23.04%)	0.002880777	-	0.249703741 Hartree
61	RY(7)Al1 s(0.00%)p1.00(78.52%)d0.27(21.48%)	0.002789211	-	0.240299389 Hartree
62	RY(8)Al1 s(27.45%)p2.54(69.78%)d0.10(2.77%)	0.001267795	-	0.172773510 Hartree
63	RY(9)Al1 s(68.68%)p0.39(27.13%)d0.06(4.19%)	0.000380360	-	0.313158645 Hartree
64	RY(10)Al1 s(97.93%)p0.02(1.98%)d0.00(0.09%)	0.000088672	-	1.866639518 Hartree
65	RY(1)Cl2 s(22.64%)p3.14(71.03%)d0.28(6.33%)	0.000658411	-	0.569535996 Hartree
66	RY(2)Cl2 s(67.05%)p0.36(23.82%)d0.14(9.13%)	0.000404785	-	0.619789327 Hartree
67	RY(3)Cl2 s(0.00%)p1.00(47.59%)d1.10(52.41%)	0.000226939	-	0.649848976 Hartree
68	RY(4)Cl2 s(0.00%)p1.00(52.38%)d0.91(47.62%)	0.000071410	-	0.742403028 Hartree
69	RY(5)Cl2 s(9.28%)p6.54(60.63%)d3.24(30.10%)	0.000047950	-	0.590496258 Hartree
70	RY(6)Cl2 s(0.30%)p38.91(11.61%)d99.99(88.10%)	0.000028627	-	0.873022573 Hartree
71	RY(7)Cl2 s(0.59%)p14.69(8.70%)d99.99(90.71%)	0.000017024	-	0.890876673 Hartree
72	RY(8)Cl2 s(0.00%)p1.00(0.09%)d99.99(99.91%)	0.000015371	-	0.853922813 Hartree
73	RY(9)Cl2 s(99.23%)p0.00(0.45%)d0.00(0.32%)	0.000000347	-	4.219739908 Hartree
74	RY(10)Cl2 s(0.92%)p26.25(24.06%)d81.85(75.02%)	0.000001012	-	0.952959806 Hartree
75	RY(1)Cl3 s(86.86%)p0.13(11.01%)d0.02(2.13%)	0.000454915	-	0.693638799 Hartree
76	RY(2)Cl3 s(0.87%)p81.94(71.26%)d32.05(27.87%)	0.000252085	-	0.575000738 Hartree
77	RY(3)Cl3 s(3.61%)p18.78(67.83%)d7.91(28.56%)	0.000242055	-	0.577920074 Hartree
78	RY(4)Cl3 s(0.01%)p99.99(38.95%)d99.99(61.04%)	0.000073972	-	0.802798872 Hartree
79	RY(5)Cl3 s(8.05%)p7.55(60.73%)d3.88(31.22%)	0.000039785	-	0.600965745 Hartree
80	RY(6)Cl3 s(0.33%)p52.04(16.93%)d99.99(82.74%)	0.000025314	-	0.844663968 Hartree
81	RY(7)Cl3 s(0.20%)p13.18(2.67%)d99.99(97.13%)	0.000007143	-	0.871759562 Hartree
82	RY(8)Cl3 s(1.77%)p2.06(3.66%)d53.32(94.56%)	0.000003778	-	0.925221237 Hartree
83	RY(9)Cl3 s(0.84%)p32.42(27.14%)d86.04(72.02%)	0.000001097	-	0.979008109 Hartree
84	RY(10)Cl3 s(97.47%)p0.00(0.19%)d0.02(2.34%)	0.000000350	-	4.188986188 Hartree
85	RY(1)Cl4 s(86.86%)p0.13(11.01%)d0.02(2.13%)	0.000454915	-	0.693638799 Hartree
86	RY(2)Cl4 s(0.87%)p81.94(71.26%)d32.05(27.87%)	0.000252085	-	0.575000738 Hartree
87	RY(3)Cl4 s(3.61%)p18.78(67.83%)d7.91(28.56%)	0.000242055	-	0.577920074 Hartree
88	RY(4)Cl4 s(0.01%)p99.99(38.95%)d99.99(61.04%)	0.000073972	-	0.802798872 Hartree
89	RY(5)Cl4 s(8.05%)p7.55(60.73%)d3.88(31.22%)	0.000039785	-	0.600965745 Hartree
90	RY(6)Cl4 s(0.33%)p52.04(16.93%)d99.99(82.74%)	0.000025314	-	0.844663968 Hartree
91	RY(7)Cl4 s(0.20%)p13.18(2.67%)d99.99(97.13%)	0.000007143	-	0.871759562 Hartree
92	RY(8)Cl4 s(1.77%)p2.06(3.66%)d53.32(94.56%)	0.000003778	-	0.925221236 Hartree
93	RY(9)Cl4 s(0.84%)p32.42(27.14%)d86.04(72.02%)	0.000001097	-	0.979008108 Hartree
94	RY(10)Cl4 s(97.47%)p0.00(0.19%)d0.02(2.34%)	0.000000350	-	4.188986190 Hartree
95	RY(1)Cl5 s(13.54%)p0.83(11.24%)d5.56(75.22%)	0.003279105	-	0.641272495 Hartree
96	RY(2)Cl5 s(0.00%)p1.00(11.94%)d7.38(88.06%)	0.002368623	-	0.710603122 Hartree
97	RY(3)Cl5 s(0.32%)p99.52(31.97%)d99.99(67.71%)	0.002321305	-	0.616438292 Hartree
98	RY(4)Cl5 s(37.51%)p1.41(52.85%)d0.26(9.64%)	0.000835573	-	0.618945867 Hartree
99	RY(5)Cl5 s(3.42%)p15.35(52.47%)d12.90(44.11%)	0.000280044	-	0.735172000 Hartree
100	RY(6)Cl5 s(0.00%)p1.00(88.05%)d0.14(11.95%)	0.000255400	-	0.490588956 Hartree
101	RY(7)Cl5 s(0.00%)p1.00(0.03%)d99.99(99.97%)	0.000120183	-	0.774172586 Hartree
102	RY(8)Cl5 s(46.21%)p0.77(35.51%)d0.40(18.28%)	0.000056631	-	0.600053135 Hartree
103	RY(9)Cl5 s(2.60%)p5.74(14.94%)d31.69(82.46%)	0.000011789	-	0.885957308 Hartree
104	RY(10)Cl5 s(96.32%)p0.02(1.82%)d0.02(1.86%)	0.000001778	-	3.984170250 Hartree
105	RY(1)Cl6 s(0.00%)p1.00(23.44%)d3.27(76.56%)	0.002147709	-	0.671240765 Hartree
106	RY(2)Cl6 s(0.45%)p72.58(32.52%)d99.99(67.03%)	0.002014798	-	0.637575127 Hartree
107	RY(3)Cl6 s(35.27%)p0.96(33.86%)d0.88(30.87%)	0.000921167	-	0.452845148 Hartree
108	RY(4)Cl6 s(6.11%)p4.86(29.67%)d10.51(64.22%)	0.000095292	-	0.882840204 Hartree
109	RY(5)Cl6 s(34.28%)p1.00(34.16%)d0.92(31.56%)	0.000032022	-	0.659365669 Hartree
110	RY(6)Cl6 s(0.00%)p1.00(76.30%)d0.31(23.70%)	0.000016511	-	0.534163466 Hartree
111	RY(7)Cl6 s(22.18%)p2.82(62.51%)d0.69(15.31%)	0.000004686	-	0.542137958 Hartree
112	RY(8)Cl6 s(0.00%)p1.00(0.28%)d99.99(99.72%)	0.000001774	-	0.797923534 Hartree
113	RY(9)Cl6 s(5.26%)p1.27(6.66%)d16.74(88.08%)	0.000001635	-	0.777649569 Hartree
114	RY(10)Cl6 s(96.39%)p0.02(1.53%)d0.02(2.09%)	0.000000073	-	4.020658928 Hartree

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy	Actions
1	CR(1)Al1	46	1.999999978	-	-52.713308080 Hartree
2	CR(2)Al1	47	1.999983805	-	-7.667139308 Hartree
3	CR(3)Al1	48	1.999987583	-	-2.785781289 Hartree
4	CR(4)Al1	49	1.999964065	-	-2.781964456 Hartree
5	CR(5)Al1	50	1.999964433	-	-2.781752646 Hartree
6	CR(1)Cl2	51	1.999999996	-	-101.390954683 Hartree
7	CR(2)Cl2	52	1.999989006	-	-9.633609735 Hartree
8	CR(3)Cl2	53	1.999994882	-	-7.228207139 Hartree
9	CR(4)Cl2	54	1.999989367	-	-7.231742322 Hartree
10	CR(5)Cl2	55	1.999994249	-	-7.226917249 Hartree
11	CR(1)Cl3	56	1.999999996	-	-101.382081057 Hartree
12	CR(2)Cl3	57	1.999988315	-	-9.625431865 Hartree
13	CR(3)Cl3	58	1.999995006	-	-7.219289415 Hartree
14	CR(4)Cl3	59	1.999992295	-	-7.219919311 Hartree
15	CR(5)Cl3	60	1.999989999	-	-7.222340701 Hartree
16	CR(1)Cl4	61	1.999999996	-	-101.382081057 Hartree
17	CR(2)Cl4	62	1.999988315	-	-9.625431865 Hartree
18	CR(3)Cl4	63	1.999995006	-	-7.219289415 Hartree
19	CR(4)Cl4	64	1.999992295	-	-7.219919311 Hartree
20	CR(5)Cl4	65	1.999989999	-	-7.222340701 Hartree
21	CR(1)Cl5	66	1.999999993	-	-101.528251119 Hartree
22	CR(2)Cl5	67	1.999990976	-	-9.709237461 Hartree
23	CR(3)Cl5	68	1.999990284	-	-7.335248509 Hartree
24	CR(4)Cl5	69	1.999991288	-	-7.338277883 Hartree
25	CR(5)Cl5	70	1.999995346	-	-7.328227880 Hartree
26	CR(1)Cl6	71	1.999999998	-	-101.424122742 Hartree
27	CR(2)Cl6	72	1.999994780	-	-9.764701746 Hartree
28	CR(3)Cl6	73	1.999994483	-	-7.309828390 Hartree
29	CR(4)Cl6	74	1.999995684	-	-7.314611858 Hartree
30	CR(5)Cl6	75	1.999998565	-	-7.303923817 Hartree
31	LP(1)Cl2	76	1.987125377	-	-0.663316539 Hartree
32	LP(2)Cl2	77	1.947104602	-	-0.334693044 Hartree
33	LP(3)Cl2	78	1.896374522	-	-0.339464102 Hartree
34	LP(1)Cl3	79	1.986516710	-	-0.654485187 Hartree
35	LP(2)Cl3	80	1.942165905	-	-0.327489944 Hartree
36	LP(3)Cl3	81	1.923865546	-	-0.330225409 Hartree
37	LP(1)Cl4	82	1.986516710	-	-0.654485187 Hartree
38	LP(2)Cl4	83	1.942165905	-	-0.327489944 Hartree
39	LP(3)Cl4	84	1.923865546	-	-0.330225409 Hartree
40	LP(1)Cl5	85	1.996218565	-	-0.709478257 Hartree
41	LP(2)Cl5	86	1.991312795	-	-0.412042089 Hartree
42	LP(1)Cl6	87	1.998647626	-	-0.796310208 Hartree
43	LP(2)Cl6	88	1.997581402	-	-0.389000023 Hartree
44	LP(3)Cl6	89	1.994164229	-	-0.419054102 Hartree
45	BD(1)Al1-Cl2	90, 91	1.969624016	-	-0.575183829 Hartree
46	BD(1)Al1-Cl3	92, 93	1.978105062	-	-0.574610039 Hartree
47	BD(1)Al1-Cl4	94, 95	1.978105062	-	-0.574610039 Hartree
48	BD(1)Al1-Cl5	96, 97	1.983794679	-	-0.579731009 Hartree
49	BD(1)Cl5-Cl6	98, 99	1.997349991	-	-0.643495503 Hartree
50	BD*(1)Al1-Cl2		0.083352925	-	0.126942712 Hartree
51	BD*(1)Al1-Cl3		0.076746062	-	0.132129025 Hartree
52	BD*(1)Al1-Cl4		0.076746062	-	0.132129025 Hartree
53	BD*(1)Al1-Cl5		0.188120730	-	-0.008450229 Hartree
54	BD*(1)Cl5-Cl6		0.050797078	-	-0.144345828 Hartree
55	RY(1)Al1	100	0.024421527	-	0.482131147 Hartree
56	RY(2)Al1	101	0.023294339	-	0.487647667 Hartree
57	RY(3)Al1	102	0.014647011	-	0.505358023 Hartree
58	RY(4)Al1	103	0.008075612	-	0.456830316 Hartree
59	RY(5)Al1	104	0.007598638	-	0.437643948 Hartree
60	RY(6)Al1	105	0.002880777	-	0.249703741 Hartree
61	RY(7)Al1	106	0.002789211	-	0.240299389 Hartree
62	RY(8)Al1	107	0.001267795	-	0.172773510 Hartree
63	RY(9)Al1	108	0.000380360	-	0.313158645 Hartree
64	RY(10)Al1	109	0.000088672	-	1.866639518 Hartree
65	RY(1)Cl2	110	0.000658411	-	0.569535996 Hartree
66	RY(2)Cl2	111	0.000404785	-	0.619789327 Hartree
67	RY(3)Cl2	112	0.000226939	-	0.649848976 Hartree
68	RY(4)Cl2	113	0.000071410	-	0.742403028 Hartree
69	RY(5)Cl2	114	0.000047950	-	0.590496258 Hartree
70	RY(6)Cl2	115	0.000028627	-	0.873022573 Hartree
71	RY(7)Cl2	116	0.000017024	-	0.890876673 Hartree
72	RY(8)Cl2	117	0.000015371	-	0.853922813 Hartree
73	RY(9)Cl2	118	0.000000347	-	4.219739908 Hartree
74	RY(10)Cl2	119	0.000001012	-	0.952959806 Hartree
75	RY(1)Cl3	120	0.000454915	-	0.693638799 Hartree
76	RY(2)Cl3	121	0.000252085	-	0.575000738 Hartree
77	RY(3)Cl3	122	0.000242055	-	0.577920074 Hartree
78	RY(4)Cl3	123	0.000073972	-	0.802798872 Hartree
79	RY(5)Cl3	124	0.000039785	-	0.600965745 Hartree
80	RY(6)Cl3	125	0.000025314	-	0.844663968 Hartree
81	RY(7)Cl3	126	0.000007143	-	0.871759562 Hartree
82	RY(8)Cl3	127	0.000003778	-	0.925221237 Hartree
83	RY(9)Cl3	128	0.000001097	-	0.979008109 Hartree
84	RY(10)Cl3	129	0.000000350	-	4.188986188 Hartree
85	RY(1)Cl4	130	0.000454915	-	0.693638799 Hartree
86	RY(2)Cl4	131	0.000252085	-	0.575000738 Hartree
87	RY(3)Cl4	132	0.000242055	-	0.577920074 Hartree
88	RY(4)Cl4	133	0.000073972	-	0.802798872 Hartree
89	RY(5)Cl4	134	0.000039785	-	0.600965745 Hartree
90	RY(6)Cl4	135	0.000025314	-	0.844663968 Hartree
91	RY(7)Cl4	136	0.000007143	-	0.871759562 Hartree
92	RY(8)Cl4	137	0.000003778	-	0.925221236 Hartree
93	RY(9)Cl4	138	0.000001097	-	0.979008108 Hartree
94	RY(10)Cl4	139	0.000000350	-	4.188986190 Hartree
95	RY(1)Cl5	140	0.003279105	-	0.641272495 Hartree
96	RY(2)Cl5	141	0.002368623	-	0.710603122 Hartree
97	RY(3)Cl5	142	0.002321305	-	0.616438292 Hartree
98	RY(4)Cl5	143	0.000835573	-	0.618945867 Hartree
99	RY(5)Cl5	144	0.000280044	-	0.735172000 Hartree
100	RY(6)Cl5	145	0.000255400	-	0.490588956 Hartree
101	RY(7)Cl5	146	0.000120183	-	0.774172586 Hartree
102	RY(8)Cl5	147	0.000056631	-	0.600053135 Hartree
103	RY(9)Cl5	148	0.000011789	-	0.885957308 Hartree
104	RY(10)Cl5	149	0.000001778	-	3.984170250 Hartree
105	RY(1)Cl6	150	0.002147709	-	0.671240765 Hartree
106	RY(2)Cl6	151	0.002014798	-	0.637575127 Hartree
107	RY(3)Cl6	152	0.000921167	-	0.452845148 Hartree
108	RY(4)Cl6	153	0.000095292	-	0.882840204 Hartree
109	RY(5)Cl6	154	0.000032022	-	0.659365669 Hartree
110	RY(6)Cl6	155	0.000016511	-	0.534163466 Hartree
111	RY(7)Cl6	156	0.000004686	-	0.542137958 Hartree
112	RY(8)Cl6	157	0.000001774	-	0.797923534 Hartree
113	RY(9)Cl6	158	0.000001635	-	0.777649569 Hartree
114	RY(10)Cl6	159	0.000000073	-	4.020658928 Hartree

KNOWLEDGE IS OF TWO KINDS: WE KNOW A SUBJECT OURSELVES OR WE KNOW WHERE WE CAN FIND INFORMATION UPON IT. -- SAMUEL JOHNSON