WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	AlH4(1-)
Symmetry	TD
Basis	6-311+G(2d,p)
RB3LYP Energy	-244.884587009 Hartree
Dipole Moment	0.0000 Debye
Server	batch (413092)
CPU time	2 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	69.8409511	2.32964336614
b	69.8409511	2.32964336614
c	69.8409511	2.32964336614

Atom	Symbol	Charge
1	Al	0.365442
2	H	-0.341361
3	H	-0.341361
4	H	-0.341361
5	H	-0.341361

Display Range		- / 59
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-55.76157 Hartree
2	A1	2	-3.87273 Hartree
3	T2	2	-2.42569 Hartree
4	T2	2	-2.42569 Hartree
5	T2	2	-2.42569 Hartree
6	A1	2	-0.20746 Hartree
7	T2	2	-0.07948 Hartree
8	T2	2	-0.07948 Hartree
9	T2	2	-0.07948 Hartree
10	T2	0	0.15034 Hartree
11	T2	0	0.15034 Hartree
12	T2	0	0.15034 Hartree
13	A1	0	0.15899 Hartree
14	T2	0	0.23821 Hartree
15	T2	0	0.23821 Hartree
16	T2	0	0.23821 Hartree
17	A1	0	0.32084 Hartree
18	T2	0	0.36531 Hartree
19	T2	0	0.36531 Hartree
20	T2	0	0.36531 Hartree
21	E	0	0.42445 Hartree
22	E	0	0.42445 Hartree
23	A1	0	0.49538 Hartree
24	T2	0	0.50909 Hartree
25	T2	0	0.50909 Hartree
26	T2	0	0.50909 Hartree
27	A1	0	0.62542 Hartree
28	T2	0	0.76840 Hartree
29	T2	0	0.76840 Hartree
30	T2	0	0.76840 Hartree
31	T2	0	0.95323 Hartree
32	T2	0	0.95323 Hartree
33	T2	0	0.95323 Hartree
34	T2	0	1.46357 Hartree
35	T2	0	1.46357 Hartree
36	T2	0	1.46357 Hartree
37	E	0	1.50341 Hartree
38	E	0	1.50341 Hartree
39	T1	0	1.52355 Hartree
40	T1	0	1.52355 Hartree
41	T1	0	1.52355 Hartree
42	T2	0	1.73324 Hartree
43	T2	0	1.73324 Hartree
44	T2	0	1.73324 Hartree
45	E	0	1.88982 Hartree
46	E	0	1.88982 Hartree
47	A1	0	1.94515 Hartree
48	T2	0	2.19579 Hartree
49	T2	0	2.19579 Hartree
50	T2	0	2.19579 Hartree
51	A1	0	2.80880 Hartree
52	T2	0	2.81312 Hartree
53	T2	0	2.81312 Hartree
54	T2	0	2.81312 Hartree
55	A1	0	4.55086 Hartree
56	T2	0	8.35927 Hartree
57	T2	0	8.35927 Hartree
58	T2	0	8.35927 Hartree
59	A1	0	120.50465 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	Al	0.59206
2	H	-0.39801
3	H	-0.39801
4	H	-0.39801
5	H	-0.39801

Display Range		- / 59
Orbital	Description	Occupancy	Energy	Actions
1	Al1 Cor(1S)	1.999999973	-55.218908019 Hartree
2	Al1 Cor(2S)	1.999536060	-4.334545039 Hartree
3	Al1 Val(3S)	0.823069554	0.128456596 Hartree
4	Al1 Ryd(4S)	0.000000000	0.469100000 Hartree
5	Al1 Ryd(6S)	0.000000000	13.397179747 Hartree
6	Al1 Ryd(7S)	0.000000000	100.236955706 Hartree
7	Al1 Ryd(5S)	0.000000000	11.518209868 Hartree
8	Al1 Cor(2p)	1.999971446	-2.420967711 Hartree
9	Al1 Val(3p)	0.524160083	0.238177535 Hartree
10	Al1 Ryd(4p)	0.000000000	0.676642710 Hartree
11	Al1 Ryd(7p)	0.000000000	6.165797486 Hartree
12	Al1 Ryd(5p)	0.000000000	1.433442098 Hartree
13	Al1 Ryd(6p)	0.000000000	1.564984685 Hartree
14	Al1 Cor(2p)	1.999971446	-2.420967711 Hartree
15	Al1 Val(3p)	0.524160083	0.238177535 Hartree
16	Al1 Ryd(4p)	0.000000000	0.676642710 Hartree
17	Al1 Ryd(7p)	0.000000000	6.165797486 Hartree
18	Al1 Ryd(5p)	0.000000000	1.433442098 Hartree
19	Al1 Ryd(6p)	0.000000000	1.564984685 Hartree
20	Al1 Cor(2p)	1.999971446	-2.420967711 Hartree
21	Al1 Val(3p)	0.524160083	0.238177535 Hartree
22	Al1 Ryd(4p)	0.000000000	0.676642710 Hartree
23	Al1 Ryd(7p)	0.000000000	6.165797486 Hartree
24	Al1 Ryd(5p)	0.000000000	1.433442098 Hartree
25	Al1 Ryd(6p)	0.000000000	1.564984685 Hartree
26	Al1 Ryd(4d)	0.004313659	1.238649098 Hartree
27	Al1 Ryd(3d)	0.000000000	1.177016917 Hartree
28	Al1 Ryd(4d)	0.004313659	1.238649098 Hartree
29	Al1 Ryd(3d)	0.000000000	1.177016917 Hartree
30	Al1 Ryd(4d)	0.004313659	1.238649098 Hartree
31	Al1 Ryd(3d)	0.000000000	1.177016917 Hartree
32	Al1 Ryd(4d)	0.000000000	1.048267469 Hartree
33	Al1 Ryd(3d)	0.000000000	0.975187704 Hartree
34	Al1 Ryd(4d)	0.000000000	1.048267469 Hartree
35	Al1 Ryd(3d)	0.000000000	0.975187704 Hartree
36	H2 Val(1S)	1.396163713	0.027718190 Hartree
37	H2 Ryd(2S)	0.000374712	0.864177105 Hartree
38	H2 Ryd(3S)	0.000000830	2.307691523 Hartree
39	H2 Ryd(2p)	0.000491819	1.803715019 Hartree
40	H2 Ryd(2p)	0.000491819	1.803715019 Hartree
41	H2 Ryd(2p)	0.000491819	1.803715019 Hartree
42	H3 Val(1S)	1.396163713	0.027718190 Hartree
43	H3 Ryd(2S)	0.000374712	0.864177105 Hartree
44	H3 Ryd(3S)	0.000000830	2.307691523 Hartree
45	H3 Ryd(2p)	0.000491819	1.803715019 Hartree
46	H3 Ryd(2p)	0.000491819	1.803715019 Hartree
47	H3 Ryd(2p)	0.000491819	1.803715019 Hartree
48	H4 Val(1S)	1.396163713	0.027718190 Hartree
49	H4 Ryd(2S)	0.000374712	0.864177105 Hartree
50	H4 Ryd(3S)	0.000000830	2.307691523 Hartree
51	H4 Ryd(2p)	0.000491819	1.803715019 Hartree
52	H4 Ryd(2p)	0.000491819	1.803715019 Hartree
53	H4 Ryd(2p)	0.000491819	1.803715019 Hartree
54	H5 Val(1S)	1.396163713	0.027718190 Hartree
55	H5 Ryd(2S)	0.000374712	0.864177105 Hartree
56	H5 Ryd(3S)	0.000000830	2.307691523 Hartree
57	H5 Ryd(2p)	0.000491819	1.803715019 Hartree
58	H5 Ryd(2p)	0.000491819	1.803715019 Hartree
59	H5 Ryd(2p)	0.000491819	1.803715019 Hartree

Display Range		- / 59
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)Al1(H2) 1s(25.00%)p2.98(74.39%)d0.02(0.61%)	0.602118024	0.222090457 Hartree
2	BD(1)H2(Al1) 2s(99.90%)p0.00(0.10%)	1.397608779	0.028442534 Hartree
3	BD(1)Al1(H3) 1s(25.00%)p2.98(74.39%)d0.02(0.61%)	0.602118024	0.222090457 Hartree
4	BD(1)H3(Al1) 3s(99.90%)p0.00(0.10%)	1.397608779	0.028442534 Hartree
5	BD(1)Al1(H4) 1s(25.00%)p2.98(74.39%)d0.02(0.61%)	0.602118024	0.222090457 Hartree
6	BD(1)H4(Al1) 4s(99.90%)p0.00(0.10%)	1.397608779	0.028442534 Hartree
7	BD(1)Al1(H5) 1s(25.00%)p2.98(74.39%)d0.02(0.61%)	0.602118024	0.222090457 Hartree
8	BD(1)H5(Al1) 5s(99.90%)p0.00(0.10%)	1.397608779	0.028442534 Hartree
9	CR(1)Al1 s(100.00%)	1.999999973	-55.218908805 Hartree
10	CR(2)Al1 s(100.00%)	1.999535998	-4.334374968 Hartree
11	CR(3)Al1 s(0.00%)p1.00(100.00%)	1.999971434	-2.420969577 Hartree
12	CR(4)Al1 s(0.00%)p1.00(100.00%)	1.999971434	-2.420969577 Hartree
13	CR(5)Al1 s(0.00%)p1.00(100.00%)	1.999971434	-2.420969577 Hartree
14	RY*(1)Al1 s(100.00%)	0.000000000	0.469100000 Hartree
15	RY*(2)Al1 s(100.00%)	0.000000000	13.397179747 Hartree
16	RY*(3)Al1 s(100.00%)	0.000000000	100.236955706 Hartree
17	RY*(4)Al1 s(100.00%)	0.000000000	11.518209868 Hartree
18	RY*(5)Al1 s(0.00%)p1.00(100.00%)	0.000000000	0.676642710 Hartree
19	RY*(6)Al1 s(0.00%)p1.00(100.00%)	0.000000000	6.165797486 Hartree
20	RY*(7)Al1 s(0.00%)p1.00(100.00%)	0.000000000	1.433442098 Hartree
21	RY*(8)Al1 s(0.00%)p1.00(100.00%)	0.000000000	1.564984685 Hartree
22	RY*(9)Al1 s(0.00%)p1.00(100.00%)	0.000000000	0.676642710 Hartree
23	RY*(10)Al1 s(0.00%)p1.00(100.00%)	0.000000000	6.165797486 Hartree
24	RY*(11)Al1 s(0.00%)p1.00(100.00%)	0.000000000	1.433442098 Hartree
25	RY*(12)Al1 s(0.00%)p1.00(100.00%)	0.000000000	1.564984685 Hartree
26	RY*(13)Al1 s(0.00%)p1.00(100.00%)	0.000000000	0.676642710 Hartree
27	RY*(14)Al1 s(0.00%)p1.00(100.00%)	0.000000000	6.165797486 Hartree
28	RY*(15)Al1 s(0.00%)p1.00(100.00%)	0.000000000	1.433442098 Hartree
29	RY*(16)Al1 s(0.00%)p1.00(100.00%)	0.000000000	1.564984685 Hartree
30	RY*(17)Al1 s(0.00%)p1.00(0.82%)d99.99(99.18%)	0.000006261	1.223470320 Hartree
31	RY*(18)Al1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.177016925 Hartree
32	RY*(19)Al1 s(0.00%)p1.00(0.82%)d99.99(99.18%)	0.000006261	1.223470320 Hartree
33	RY*(20)Al1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.177016925 Hartree
34	RY*(21)Al1 s(0.00%)p1.00(0.82%)d99.99(99.18%)	0.000006261	1.223470320 Hartree
35	RY*(22)Al1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.177016925 Hartree
36	RY*(23)Al1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.048267469 Hartree
37	RY*(24)Al1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.975187704 Hartree
38	RY*(25)Al1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.048267469 Hartree
39	RY*(26)Al1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.975187704 Hartree
40	RY*(1)H2 s(99.86%)p0.00(0.14%)	0.000377608	0.873058258 Hartree
41	RY*(2)H2 s(100.00%)	0.000000833	2.306689345 Hartree
42	RY*(3)H2 s(0.08%)p99.99(99.92%)	0.000009165	1.800876746 Hartree
43	RY*(4)H2 s(0.08%)p99.99(99.92%)	0.000009164	1.800849001 Hartree
44	RY*(5)H2 s(0.08%)p99.99(99.92%)	0.000009163	1.800815990 Hartree
45	RY*(1)H3 s(99.86%)p0.00(0.14%)	0.000377608	0.873058258 Hartree
46	RY*(2)H3 s(100.00%)	0.000000833	2.306689345 Hartree
47	RY*(3)H3 s(0.08%)p99.99(99.92%)	0.000009165	1.800876746 Hartree
48	RY*(4)H3 s(0.08%)p99.99(99.92%)	0.000009164	1.800849001 Hartree
49	RY*(5)H3 s(0.08%)p99.99(99.92%)	0.000009163	1.800815990 Hartree
50	RY*(1)H4 s(99.86%)p0.00(0.14%)	0.000377608	0.873058258 Hartree
51	RY*(2)H4 s(100.00%)	0.000000833	2.306689345 Hartree
52	RY*(3)H4 s(0.08%)p99.99(99.92%)	0.000009165	1.800876746 Hartree
53	RY*(4)H4 s(0.08%)p99.99(99.92%)	0.000009164	1.800849001 Hartree
54	RY*(5)H4 s(0.08%)p99.99(99.92%)	0.000009163	1.800815990 Hartree
55	RY*(1)H5 s(99.86%)p0.00(0.14%)	0.000377608	0.873058258 Hartree
56	RY*(2)H5 s(100.00%)	0.000000833	2.306689345 Hartree
57	RY*(3)H5 s(0.08%)p99.99(99.92%)	0.000009165	1.800876746 Hartree
58	RY*(4)H5 s(0.08%)p99.99(99.92%)	0.000009164	1.800849001 Hartree
59	RY*(5)H5 s(0.08%)p99.99(99.92%)	0.000009163	1.800815990 Hartree

Display Range		- / 59
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)Al1-H2	52, 53	1.990552044	-0.132124646 Hartree
2	BD(1)Al1-H3	54, 55	1.990552044	-0.132124646 Hartree
3	BD(1)Al1-H4	56, 57	1.990552044	-0.132124646 Hartree
4	BD(1)Al1-H5	58, 59	1.990552044	-0.132124646 Hartree
5	CR(1)Al1	60	1.999999973	-55.218908805 Hartree
6	CR(2)Al1	61	1.999535998	-4.334374968 Hartree
7	CR(3)Al1	62	1.999971434	-2.420969577 Hartree
8	CR(4)Al1	63	1.999971434	-2.420969577 Hartree
9	CR(5)Al1	64	1.999971434	-2.420969577 Hartree
10	RY*(1)Al1	65	0.000000000	0.469100000 Hartree
11	RY*(2)Al1	66	0.000000000	13.397179747 Hartree
12	RY*(3)Al1	67	0.000000000	100.236955706 Hartree
13	RY*(4)Al1	68	0.000000000	11.518209868 Hartree
14	RY*(5)Al1	69	0.000000000	0.676642710 Hartree
15	RY*(6)Al1	70	0.000000000	6.165797486 Hartree
16	RY*(7)Al1	71	0.000000000	1.433442098 Hartree
17	RY*(8)Al1	72	0.000000000	1.564984685 Hartree
18	RY*(9)Al1	73	0.000000000	0.676642710 Hartree
19	RY*(10)Al1	74	0.000000000	6.165797486 Hartree
20	RY*(11)Al1	75	0.000000000	1.433442098 Hartree
21	RY*(12)Al1	76	0.000000000	1.564984685 Hartree
22	RY*(13)Al1	77	0.000000000	0.676642710 Hartree
23	RY*(14)Al1	78	0.000000000	6.165797486 Hartree
24	RY*(15)Al1	79	0.000000000	1.433442098 Hartree
25	RY*(16)Al1	80	0.000000000	1.564984685 Hartree
26	RY*(17)Al1	81	0.000006261	1.223470320 Hartree
27	RY*(18)Al1	82	0.000000000	1.177016925 Hartree
28	RY*(19)Al1	83	0.000006261	1.223470320 Hartree
29	RY*(20)Al1	84	0.000000000	1.177016925 Hartree
30	RY*(21)Al1	85	0.000006261	1.223470320 Hartree
31	RY*(22)Al1	86	0.000000000	1.177016925 Hartree
32	RY*(23)Al1	87	0.000000000	1.048267469 Hartree
33	RY*(24)Al1	88	0.000000000	0.975187704 Hartree
34	RY*(25)Al1	89	0.000000000	1.048267469 Hartree
35	RY*(26)Al1	90	0.000000000	0.975187704 Hartree
36	RY*(1)H2	91	0.000377608	0.873058258 Hartree
37	RY*(2)H2	92	0.000000833	2.306689345 Hartree
38	RY*(3)H2	93	0.000009165	1.800876746 Hartree
39	RY*(4)H2	94	0.000009164	1.800849001 Hartree
40	RY*(5)H2	95	0.000009163	1.800815990 Hartree
41	RY*(1)H3	96	0.000377608	0.873058258 Hartree
42	RY*(2)H3	97	0.000000833	2.306689345 Hartree
43	RY*(3)H3	98	0.000009165	1.800876746 Hartree
44	RY*(4)H3	99	0.000009164	1.800849001 Hartree
45	RY*(5)H3	100	0.000009163	1.800815990 Hartree
46	RY*(1)H4	101	0.000377608	0.873058258 Hartree
47	RY*(2)H4	102	0.000000833	2.306689345 Hartree
48	RY*(3)H4	103	0.000009165	1.800876746 Hartree
49	RY*(4)H4	104	0.000009164	1.800849001 Hartree
50	RY*(5)H4	105	0.000009163	1.800815990 Hartree
51	RY*(1)H5	106	0.000377608	0.873058258 Hartree
52	RY*(2)H5	107	0.000000833	2.306689345 Hartree
53	RY*(3)H5	108	0.000009165	1.800876746 Hartree
54	RY*(4)H5	109	0.000009164	1.800849001 Hartree
55	RY*(5)H5	110	0.000009163	1.800815990 Hartree
56	BD*(1)Al1-H2		0.009174759	0.382657637 Hartree
57	BD*(1)Al1-H3		0.009174759	0.382657637 Hartree
58	BD*(1)Al1-H4		0.009174759	0.382657637 Hartree
59	BD*(1)Al1-H5		0.009174759	0.382657637 Hartree

ON INDUCTION, OR "WHY DO YOU BELIEVE THE SUN WILL RISE TOMORROW?": ... THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL