WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method	B3LYP
Stoichiometry	Cr
Symmetry	OH
Basis	6-311+G(2d,p)
RB3LYP Energy	-1044.22471223 Hartree
Dipole Moment	0.0000 Debye
Server	class (34144)
CPU time	3.2 sec

Atom	Symbol	Charge
1	Cr	-0.000000

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	A1G	2	α	-215.80961
2	A1G	2	α	-24.78057
3	T1U	2	α	-21.09491
4	T1U	2	α	-21.09491
5	T1U	2	α	-21.05233
6	-	2	α	-2.96098
7	-	2	α	-1.92515
8	-	2	α	-1.92515
9	-	2	α	-1.86061
10	-	2	α	-0.27675
11	-	2	α	-0.27675
12	-	2	α	-0.1986
13	-	0	α	-0.18306
14	-	0	α	-0.18306
15	-	0	α	-0.11616
16	-	0	α	-0.03952
17	-	0	α	-0.03952
18	-	0	α	-0.03069
19	-	0	α	0.00373
20	-	0	α	0.13761
21	-	0	α	0.14989
22	-	0	α	0.14989
23	-	0	α	0.16081
24	-	0	α	0.17259
25	-	0	α	0.17259
26	-	0	α	0.17325
27	-	0	α	0.17325
28	-	0	α	0.18681
29	-	0	α	1.06481
30	T2G	0	α	1.06481
31	T2G	0	α	1.07165
32	T2G	0	α	1.07165
33	-	0	α	1.10698
34	-	0	α	1.2023
35	-	0	α	1.2023
36	A2U	0	α	1.20373
37	-	0	α	1.20373
38	-	0	α	1.22068
39	-	0	α	1.22068
40	-	0	α	1.2267
41	-	0	α	1.31881
42	-	0	α	1.31881
43	-	0	α	1.35752
44	-	0	α	2.18627
45	-	0	α	4.63792
46	T2G	0	α	4.63792
47	T2G	0	α	4.66666
48	T2G	0	α	4.66666
49	-	0	α	4.68579
50	-	0	α	4.68579
51	-	0	α	4.70438
52	A2U	0	α	4.71543
53	-	0	α	4.71543
54	-	0	α	4.74352
55	-	0	α	4.74352
56	-	0	α	4.75333
57	-	0	α	6.656
58	-	0	α	6.656
59	-	0	α	6.72087
60	A1G	0	α	21.38703
61	T1U	0	α	29.07479
62	T1U	0	α	29.07479
63	T1U	0	α	29.1362
64	A1G	0	α	126.63486
65	A1G	0	α	682.32442
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	Cr	-0.00000

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	Cr1 Cor(1S)	2.000000000	-	-215.804992960
2	Cr1 Cor(2S)	1.999998344	-	-24.705401285
3	Cr1 Cor(3S)	1.999770610	-	-2.996933569
4	Cr1 Val(4S)	1.971895956	-	-0.240042756
5	Cr1 Ryd(9S)	-0.000000000	-	199.582567051
6	Cr1 Ryd(10S)	-0.000000000	-	546.893087769
7	Cr1 Ryd(5S)	-0.000000000	-	0.411858736
8	Cr1 Ryd(8S)	0.000000000	-	73.558043244
9	Cr1 Ryd(7S)	0.000000000	-	11.100175456
10	Cr1 Ryd(6S)	0.000000000	-	1.128605280
11	Cr1 Cor(2p)	1.999999911	-	-21.079211380
12	Cr1 Cor(3p)	1.999958423	-	-1.940729608
13	Cr1 Val(4p)	0.000008589	-	0.705214959
14	Cr1 Ryd(8p)	0.000000055	-	15.123029138
15	Cr1 Ryd(5p)	0.000000000	-	2.176110849
16	Cr1 Ryd(7p)	0.000000000	-	13.372528746
17	Cr1 Ryd(6p)	0.000000000	-	5.782672082
18	Cr1 Cor(2p)	1.999999911	-	-21.079211380
19	Cr1 Cor(3p)	1.999958423	-	-1.940729608
20	Cr1 Val(4p)	0.000008589	-	0.705214959
21	Cr1 Ryd(8p)	0.000000055	-	15.123029138
22	Cr1 Ryd(5p)	-0.000000000	-	2.176110849
23	Cr1 Ryd(7p)	0.000000000	-	13.372528746
24	Cr1 Ryd(6p)	0.000000000	-	5.782672082
25	Cr1 Cor(2p)	1.999999652	-	-21.036902550
26	Cr1 Cor(3p)	1.999640672	-	-1.875170435
27	Cr1 Val(4p)	0.000034363	-	0.742929758
28	Cr1 Ryd(8p)	0.000000220	-	15.181006939
29	Cr1 Ryd(5p)	0.000000000	-	2.187150598
30	Cr1 Ryd(7p)	0.000000000	-	13.419971132
31	Cr1 Ryd(6p)	0.000000000	-	5.811433370
32	Cr1 Val(3d)	0.000000000	-	-0.182559395
33	Cr1 Ryd(4d)	0.000000000	-	0.378028069
34	Cr1 Ryd(5d)	0.000000000	-	1.115739836
35	Cr1 Ryd(6d)	0.000000000	-	4.381046668
36	Cr1 Val(3d)	1.999995030	-	-0.276745755
37	Cr1 Ryd(4d)	0.000004962	-	0.379117985
38	Cr1 Ryd(5d)	0.000000008	-	1.123664847
39	Cr1 Ryd(6d)	0.000000000	-	4.408780238
40	Cr1 Val(3d)	1.999995030	-	-0.276745755
41	Cr1 Ryd(4d)	0.000004962	-	0.379117985
42	Cr1 Ryd(5d)	0.000000008	-	1.123664847
43	Cr1 Ryd(6d)	0.000000000	-	4.408780238
44	Cr1 Val(3d)	0.000000000	-	-0.182559400
45	Cr1 Ryd(4d)	-0.000000000	-	0.378028067
46	Cr1 Ryd(5d)	-0.000000000	-	1.115739835
47	Cr1 Ryd(6d)	-0.000000000	-	4.381046658
48	Cr1 Val(3d)	0.026597308	-	-0.114758182
49	Cr1 Ryd(4d)	0.001718161	-	0.408243803
50	Cr1 Ryd(5d)	0.000017971	-	1.136339437
51	Cr1 Ryd(6d)	0.000001651	-	4.449373130
52	Cr1 Ryd(5f)	0.000323396	-	3.375516060
53	Cr1 Ryd(4f)	0.000001696	-	2.605868678
54	Cr1 Ryd(5f)	0.000028542	-	3.365041911
55	Cr1 Ryd(4f)	0.000004479	-	2.599474369
56	Cr1 Ryd(5f)	0.000028542	-	3.365041911
57	Cr1 Ryd(4f)	0.000004479	-	2.599474369
58	Cr1 Ryd(5f)	-0.000000000	-	3.336201618
59	Cr1 Ryd(4f)	0.000000000	-	2.582966905
60	Cr1 Ryd(5f)	0.000000000	-	3.336201616
61	Cr1 Ryd(4f)	0.000000000	-	2.582966900
62	Cr1 Ryd(5f)	0.000000000	-	3.315602114
63	Cr1 Ryd(4f)	0.000000000	-	2.572491482
64	Cr1 Ryd(5f)	0.000000000	-	3.315602114
65	Cr1 Ryd(4f)	0.000000000	-	2.572491482

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	CR(1)Cr1 s(100.00%)	2.000000000	α	-215.804992960
2	CR(2)Cr1 s(100.00%)	1.999998344	α	-24.705401285
3	CR(3)Cr1 s(100.00%)	1.999770610	α	-2.996933569
4	CR(4)Cr1 s(0.00%)p1.00(100.00%)	1.999999911	α	-21.079211380
5	CR(5)Cr1 s(0.00%)p1.00(100.00%)	1.999958423	α	-1.940729608
6	CR(6)Cr1 s(0.00%)p1.00(100.00%)	1.999999911	α	-21.079211380
7	CR(7)Cr1 s(0.00%)p1.00(100.00%)	1.999958423	α	-1.940729608
8	CR(8)Cr1 s(0.00%)p1.00(100.00%)	1.999999652	α	-21.036902550
9	CR(9)Cr1 s(0.00%)p1.00(100.00%)	1.999640672	α	-1.875170435
10	LP(1)Cr1 s(98.59%)p0.00(0.00%)d0.01(1.41%)	2.000000000	α	-0.241991481
11	LP(2)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	2.000000000	α	-0.276747326
12	LP(3)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	2.000000000	α	-0.276747326
13	LP*(4)Cr1 s(0.00%)p1.00(9.56%)d0.00(0.00%)	0.000359338	α	2.900374993
14	LP*(5)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000229390	α	0.613369644
15	LP*(6)Cr1 s(0.00%)p1.00(20.64%)d0.00(0.00%)	0.000041600	α	3.662604022
16	LP*(7)Cr1 s(0.00%)p1.00(20.64%)d0.00(0.00%)	0.000041600	α	3.662604022
17	LP*(8)Cr1 s(100.00%)	0.000000000	α	11.100175456
18	LP*(9)Cr1 s(100.00%)	0.000000000	α	1.128605280
19	RY*(1)Cr1 s(0.00%)p1.00(76.88%)d0.00(0.00%)	0.000000008	α	1.323866947
20	RY*(2)Cr1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000055	α	15.121986750
21	RY*(3)Cr1 s(0.00%)p1.00(100.00%)	0.000000000	α	2.176110849
22	RY*(4)Cr1 s(0.00%)p1.00(100.00%)	-0.000000000	α	13.372528746
23	RY*(5)Cr1 s(0.00%)p1.00(100.00%)	0.000000000	α	5.782672082
24	RY*(6)Cr1 s(0.00%)p1.00(76.88%)d0.00(0.00%)	0.000000008	α	1.323866947
25	RY*(7)Cr1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000055	α	15.121986750
26	RY*(8)Cr1 s(0.00%)p1.00(100.00%)	0.000000000	α	2.176110849
27	RY*(9)Cr1 s(0.00%)p1.00(100.00%)	0.000000000	α	13.372528746
28	RY*(10)Cr1 s(0.00%)p1.00(100.00%)	0.000000000	α	5.782672082
29	RY*(11)Cr1 s(0.00%)p1.00(90.40%)d0.00(0.00%)	0.000000002	α	0.998154153
30	RY*(12)Cr1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000220	α	15.181117717
31	RY*(13)Cr1 s(0.00%)p1.00(100.00%)	-0.000000000	α	2.187150598
32	RY*(14)Cr1 s(0.00%)p1.00(100.00%)	-0.000000000	α	13.419971132
33	RY*(15)Cr1 s(0.00%)p1.00(100.00%)	-0.000000000	α	5.811433370
34	RY*(16)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	-0.182559395
35	RY*(17)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	0.378028069
36	RY*(18)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	1.115739836
37	RY*(19)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	4.381046668
38	RY*(20)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	α	0.379119612
39	RY*(21)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	α	1.123664790
40	RY*(22)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	4.408780237
41	RY*(23)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	α	0.379119612
42	RY*(24)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	α	1.123664790
43	RY*(25)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	α	4.408780237
44	RY*(26)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	-0.182559400
45	RY*(27)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	α	0.378028067
46	RY*(28)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	α	1.115739835
47	RY*(29)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	α	4.381046658
48	RY*(30)Cr1 s(1.41%)p0.00(0.00%)d70.17(98.59%)	0.000000000	α	-0.102605296
49	RY*(31)Cr1 s(100.00%)	-0.000000000	α	199.582567051
50	RY*(32)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000006	α	0.921078292
51	RY*(33)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000001650	α	4.449304273
52	RY*(34)Cr1 s(100.00%)	0.000000000	α	546.893087769
53	RY*(35)Cr1 s(0.00%)p1.00(0.04%)d0.00(0.00%)	0.000000116	α	2.825674572
54	RY*(36)Cr1 s(100.00%)	-0.000000000	α	0.411858736
55	RY*(37)Cr1 s(0.00%)p1.00(2.49%)d0.00(0.00%)	0.000000003	α	1.684302658
56	RY*(38)Cr1 s(100.00%)	-0.000000000	α	73.558043244
57	RY*(39)Cr1 s(0.00%)p1.00(2.49%)d0.00(0.00%)	0.000000003	α	1.684302658
58	RY*(40)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	-0.000000000	α	3.336201618
59	RY*(41)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	α	2.582966905
60	RY*(42)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	α	3.336201616
61	RY*(43)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	α	2.582966900
62	RY*(44)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	α	3.315602114
63	RY*(45)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	α	2.572491482
64	RY*(46)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	α	3.315602114
65	RY*(47)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	α	2.572491482

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	CR(1)Cr1	1764	2.000000000	α	-215.804992960
2	CR(2)Cr1	1765	1.999998344	α	-24.705401285
3	CR(3)Cr1	1766	1.999770610	α	-2.996933569
4	CR(4)Cr1	1767	1.999999911	α	-21.079211380
5	CR(5)Cr1	1768	1.999958423	α	-1.940729608
6	CR(6)Cr1	1769	1.999999911	α	-21.079211380
7	CR(7)Cr1	1770	1.999958423	α	-1.940729608
8	CR(8)Cr1	1771	1.999999652	α	-21.036902550
9	CR(9)Cr1	1772	1.999640672	α	-1.875170435
10	LP(1)Cr1	1773	2.000000000	α	-0.241991481
11	LP(2)Cr1	1774	2.000000000	α	-0.276747326
12	LP(3)Cr1	1775	2.000000000	α	-0.276747326
13	LP*(4)Cr1	1776	0.000359338	α	2.900374993
14	LP*(5)Cr1	1777	0.000229390	α	0.613369644
15	LP*(6)Cr1	1778	0.000041600	α	3.662604022
16	LP*(7)Cr1	1779	0.000041600	α	3.662604022
17	LP*(8)Cr1	1780	0.000000000	α	11.100175456
18	LP*(9)Cr1	1781	0.000000000	α	1.128605280
19	RY*(1)Cr1	1782	0.000000008	α	1.323866947
20	RY*(2)Cr1	1783	0.000000055	α	15.121986750
21	RY*(3)Cr1	1784	0.000000000	α	2.176110849
22	RY*(4)Cr1	1785	-0.000000000	α	13.372528746
23	RY*(5)Cr1	1786	0.000000000	α	5.782672082
24	RY*(6)Cr1	1787	0.000000008	α	1.323866947
25	RY*(7)Cr1	1788	0.000000055	α	15.121986750
26	RY*(8)Cr1	1789	0.000000000	α	2.176110849
27	RY*(9)Cr1	1790	0.000000000	α	13.372528746
28	RY*(10)Cr1	1791	0.000000000	α	5.782672082
29	RY*(11)Cr1	1792	0.000000002	α	0.998154153
30	RY*(12)Cr1	1793	0.000000220	α	15.181117717
31	RY*(13)Cr1	1794	-0.000000000	α	2.187150598
32	RY*(14)Cr1	1795	-0.000000000	α	13.419971132
33	RY*(15)Cr1	1796	-0.000000000	α	5.811433370
34	RY*(16)Cr1	1797	0.000000000	α	-0.182559395
35	RY*(17)Cr1	1798	0.000000000	α	0.378028069
36	RY*(18)Cr1	1799	0.000000000	α	1.115739836
37	RY*(19)Cr1	1800	0.000000000	α	4.381046668
38	RY*(20)Cr1	1801	-0.000000000	α	0.379119612
39	RY*(21)Cr1	1802	-0.000000000	α	1.123664790
40	RY*(22)Cr1	1803	0.000000000	α	4.408780237
41	RY*(23)Cr1	1804	-0.000000000	α	0.379119612
42	RY*(24)Cr1	1805	-0.000000000	α	1.123664790
43	RY*(25)Cr1	1806	-0.000000000	α	4.408780237
44	RY*(26)Cr1	1807	0.000000000	α	-0.182559400
45	RY*(27)Cr1	1808	-0.000000000	α	0.378028067
46	RY*(28)Cr1	1809	-0.000000000	α	1.115739835
47	RY*(29)Cr1	1810	-0.000000000	α	4.381046658
48	RY*(30)Cr1	1811	0.000000000	α	-0.102605296
49	RY*(31)Cr1	1812	-0.000000000	α	199.582567051
50	RY*(32)Cr1	1813	0.000000006	α	0.921078292
51	RY*(33)Cr1	1814	0.000001650	α	4.449304273
52	RY*(34)Cr1	1815	0.000000000	α	546.893087769
53	RY*(35)Cr1	1816	0.000000116	α	2.825674572
54	RY*(36)Cr1	1817	-0.000000000	α	0.411858736
55	RY*(37)Cr1	1818	0.000000003	α	1.684302658
56	RY*(38)Cr1	1819	-0.000000000	α	73.558043244
57	RY*(39)Cr1	1820	0.000000003	α	1.684302658
58	RY*(40)Cr1	1821	-0.000000000	α	3.336201618
59	RY*(41)Cr1	1822	0.000000000	α	2.582966905
60	RY*(42)Cr1	1823	0.000000000	α	3.336201616
61	RY*(43)Cr1	1824	0.000000000	α	2.582966900
62	RY*(44)Cr1	1825	0.000000000	α	3.315602114
63	RY*(45)Cr1	1826	0.000000000	α	2.572491482
64	RY*(46)Cr1	1827	0.000000000	α	3.315602114
65	RY*(47)Cr1	1828	0.000000000	α	2.572491482

KNOWING HOW CONTENTED, FREE, AND JOYFUL IS LIFE IN THE REALMS OF SCIENCE, ONE FERVENTLY WISHES THAT MANY WOULD ENTER HER PORTALS. -- DMITRI IVANOVICH MENDELEEV "FIRST PRINCIPLES OF CHEMISTRY", LONGMANS, GREEN, AND CO. LONDON, 1891