WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method	B3LYP
Stoichiometry	Fe
Symmetry	OH
Basis	6-311+G(2d,p)
RB3LYP Energy	-1263.5220437 Hartree
Dipole Moment	0.0000 Debye
Server	class (34151)
CPU time	2.9 sec

Atom	Symbol	Charge
1	Fe	0.000000

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	A1G	2	α	-256.06952
2	A1G	2	α	-30.00006
3	T1U	2	α	-25.88151
4	T1U	2	α	-25.88151
5	T1U	2	α	-25.86396
6	A1G	2	α	-3.44742
7	T1U	2	α	-2.22454
8	T1U	2	α	-2.22454
9	T1U	2	α	-2.21074
10	-	2	α	-0.28125
11	-	2	α	-0.27032
12	-	2	α	-0.27032
13	-	2	α	-0.19361
14	-	0	α	-0.1346
15	-	0	α	-0.12354
16	T1U	0	α	-0.02422
17	T1U	0	α	-0.02262
18	T1U	0	α	-0.02262
19	-	0	α	0.00721
20	-	0	α	0.16919
21	T1U	0	α	0.18298
22	T1U	0	α	0.18546
23	T1U	0	α	0.18546
24	-	0	α	0.23269
25	-	0	α	0.23269
26	-	0	α	0.23569
27	-	0	α	0.24295
28	-	0	α	0.246
29	T2G	0	α	1.33533
30	T2G	0	α	1.33545
31	T2G	0	α	1.33545
32	EG	0	α	1.35437
33	EG	0	α	1.35801
34	A2U	0	α	1.5257
35	-	0	α	1.52899
36	-	0	α	1.52899
37	-	0	α	1.53112
38	-	0	α	1.53348
39	-	0	α	1.54225
40	-	0	α	1.54225
41	-	0	α	1.5881
42	-	0	α	1.59142
43	-	0	α	1.59142
44	A1G	0	α	2.73306
45	T2G	0	α	5.69202
46	T2G	0	α	5.70202
47	T2G	0	α	5.70202
48	EG	0	α	5.71139
49	EG	0	α	5.71996
50	-	0	α	5.8094
51	-	0	α	5.8094
52	-	0	α	5.81296
53	A2U	0	α	5.81369
54	-	0	α	5.81906
55	-	0	α	5.81906
56	-	0	α	5.82045
57	T1U	0	α	7.93454
58	T1U	0	α	7.93454
59	T1U	0	α	7.94607
60	A1G	0	α	25.74039
61	T1U	0	α	33.84737
62	T1U	0	α	33.84737
63	T1U	0	α	33.86933
64	A1G	0	α	146.79019
65	A1G	0	α	776.59796
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	Fe	0.00000

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	Fe1 Cor(1S)	2.000000000	-	-256.066255254
2	Fe1 Cor(2S)	1.999999853	-	-28.965834967
3	Fe1 Cor(3S)	1.999995531	-	-4.484848232
4	Fe1 Val(4S)	1.499735927	-	-0.178773458
5	Fe1 Ryd(10S)	-0.000000000	-	634.942458507
6	Fe1 Ryd(6S)	-0.000000000	-	5.690017308
7	Fe1 Ryd(9S)	-0.000000000	-	237.191517703
8	Fe1 Ryd(7S)	-0.000000000	-	16.214549300
9	Fe1 Ryd(5S)	0.000000000	-	1.369182412
10	Fe1 Ryd(8S)	0.000000000	-	56.630120142
11	Fe1 Cor(2p)	1.999999957	-	-25.815282856
12	Fe1 Cor(3p)	1.999981602	-	-2.290727597
13	Fe1 Val(6p)	0.000001191	-	1.925292508
14	Fe1 Ryd(4p)	-0.000000000	-	0.299449433
15	Fe1 Ryd(5p)	-0.000000000	-	0.651207826
16	Fe1 Ryd(7p)	-0.000000000	-	17.036640267
17	Fe1 Ryd(8p)	0.000000009	-	23.622987630
18	Fe1 Cor(2p)	1.999999939	-	-25.797969004
19	Fe1 Cor(3p)	1.999973883	-	-2.276652350
20	Fe1 Val(6p)	0.000004763	-	1.927986214
21	Fe1 Ryd(4p)	0.000000000	-	0.296774228
22	Fe1 Ryd(5p)	0.000000000	-	0.648764788
23	Fe1 Ryd(7p)	0.000000000	-	17.044707710
24	Fe1 Ryd(8p)	0.000000037	-	23.644005829
25	Fe1 Cor(2p)	1.999999957	-	-25.815282856
26	Fe1 Cor(3p)	1.999981602	-	-2.290727597
27	Fe1 Val(6p)	0.000001191	-	1.925292508
28	Fe1 Ryd(4p)	-0.000000000	-	0.299449432
29	Fe1 Ryd(5p)	-0.000000000	-	0.651207826
30	Fe1 Ryd(7p)	-0.000000000	-	17.036640266
31	Fe1 Ryd(8p)	0.000000009	-	23.622987630
32	Fe1 Val(3d)	1.999995823	-	-0.270318385
33	Fe1 Ryd(4d)	0.000003176	-	0.490225161
34	Fe1 Ryd(5d)	0.000000996	-	1.139353641
35	Fe1 Ryd(6d)	0.000000006	-	5.640587276
36	Fe1 Val(3d)	1.999717786	-	-0.281126452
37	Fe1 Ryd(4d)	0.000280146	-	0.488725890
38	Fe1 Ryd(5d)	0.000002054	-	1.141803851
39	Fe1 Ryd(6d)	0.000000014	-	5.632386695
40	Fe1 Val(3d)	1.999995823	-	-0.270318385
41	Fe1 Ryd(4d)	0.000003176	-	0.490225160
42	Fe1 Ryd(5d)	0.000000996	-	1.139353641
43	Fe1 Ryd(6d)	0.000000006	-	5.640587276
44	Fe1 Val(3d)	0.374676137	-	-0.141055354
45	Fe1 Ryd(4d)	0.000522994	-	0.511170068
46	Fe1 Ryd(5d)	0.000002200	-	1.150271986
47	Fe1 Ryd(6d)	0.000000188	-	5.653538230
48	Fe1 Val(3d)	0.124892043	-	-0.128174890
49	Fe1 Ryd(4d)	0.000174331	-	0.511838829
50	Fe1 Ryd(5d)	0.000000733	-	1.152340381
51	Fe1 Ryd(6d)	0.000000063	-	5.649877580
52	Fe1 Ryd(4f)	0.000014408	-	2.988508753
53	Fe1 Ryd(5f)	0.000000869	-	4.367527226
54	Fe1 Ryd(4f)	0.000009660	-	2.983312429
55	Fe1 Ryd(5f)	0.000000064	-	4.365486538
56	Fe1 Ryd(4f)	0.000007549	-	2.983004964
57	Fe1 Ryd(5f)	0.000000468	-	4.364750516
58	Fe1 Ryd(4f)	0.000000983	-	2.980099180
59	Fe1 Ryd(5f)	0.000000982	-	4.364101400
60	Fe1 Ryd(4f)	0.000000000	-	2.975761291
61	Fe1 Ryd(5f)	0.000000000	-	4.363625833
62	Fe1 Ryd(4f)	0.000005730	-	2.985295504
63	Fe1 Ryd(5f)	0.000001786	-	4.366142089
64	Fe1 Ryd(4f)	0.000012581	-	2.984586729
65	Fe1 Ryd(5f)	0.000000780	-	4.365615317

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	CR(1)Fe1 s(100.00%)	2.000000000	α	-256.066255254
2	CR(2)Fe1 s(100.00%)	1.999999853	α	-28.965834967
3	CR(3)Fe1 s(100.00%)	1.999995531	α	-4.484848232
4	CR(4)Fe1 s(0.00%)p1.00(100.00%)	1.999999957	α	-25.815282856
5	CR(5)Fe1 s(0.00%)p1.00(100.00%)	1.999981602	α	-2.290727597
6	CR(6)Fe1 s(0.00%)p1.00(100.00%)	1.999999939	α	-25.797969004
7	CR(7)Fe1 s(0.00%)p1.00(100.00%)	1.999973883	α	-2.276652350
8	CR(8)Fe1 s(0.00%)p1.00(100.00%)	1.999999957	α	-25.815282856
9	CR(9)Fe1 s(0.00%)p1.00(100.00%)	1.999981602	α	-2.290727597
10	LP(1)Fe1 s(74.99%)p0.00(0.00%)d0.33(25.01%)	2.000000000	α	-0.193654713
11	LP(2)Fe1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	2.000000000	α	-0.270321006
12	LP(3)Fe1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	2.000000000	α	-0.281245083
13	LP(4)Fe1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	2.000000000	α	-0.270321006
14	LP*(5)Fe1 s(0.00%)p1.00(6.47%)d0.00(0.00%)	0.000018399	α	2.507825803
15	LP*(6)Fe1 s(0.00%)p1.00(18.22%)d0.00(0.00%)	0.000026118	α	3.632699016
16	LP*(7)Fe1 s(100.00%)	-0.000000000	α	237.191517703
17	LP*(8)Fe1 s(100.00%)	-0.000000000	α	16.214549300
18	LP*(9)Fe1 s(100.00%)	0.000000000	α	1.369182412
19	RY*(1)Fe1 s(100.00%)	0.000000000	α	56.630120142
20	RY*(2)Fe1 s(0.00%)p1.00(100.00%)	0.000001191	α	1.925292508
21	RY*(3)Fe1 s(0.00%)p1.00(100.00%)	-0.000000000	α	0.299449433
22	RY*(4)Fe1 s(0.00%)p1.00(100.00%)	-0.000000000	α	0.651207826
23	RY*(5)Fe1 s(0.00%)p1.00(100.00%)	-0.000000000	α	17.036640267
24	RY*(6)Fe1 s(0.00%)p1.00(100.00%)	0.000000009	α	23.622987630
25	RY*(7)Fe1 s(0.00%)p1.00(81.78%)d0.00(0.00%)	0.000000003	α	2.306233118
26	RY*(8)Fe1 s(0.00%)p1.00(100.00%)	-0.000000000	α	0.296774228
27	RY*(9)Fe1 s(0.00%)p1.00(100.00%)	-0.000000000	α	0.648764788
28	RY*(10)Fe1 s(0.00%)p1.00(100.00%)	-0.000000000	α	17.044707710
29	RY*(11)Fe1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000037	α	23.644601200
30	RY*(12)Fe1 s(0.00%)p1.00(92.37%)d0.00(0.00%)	0.000000001	α	2.004071520
31	RY*(13)Fe1 s(0.00%)p1.00(100.00%)	-0.000000000	α	0.299449432
32	RY*(14)Fe1 s(0.00%)p1.00(100.00%)	-0.000000000	α	0.651207827
33	RY*(15)Fe1 s(0.00%)p1.00(100.00%)	-0.000000000	α	17.036640266
34	RY*(16)Fe1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000009	α	23.623099420
35	RY*(17)Fe1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	α	0.490226368
36	RY*(18)Fe1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	1.139355117
37	RY*(19)Fe1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	α	5.640587213
38	RY*(20)Fe1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	α	0.488833757
39	RY*(21)Fe1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	α	1.141815660
40	RY*(22)Fe1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	5.632385649
41	RY*(23)Fe1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	0.490226368
42	RY*(24)Fe1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	1.139355116
43	RY*(25)Fe1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	α	5.640587213
44	RY*(26)Fe1 s(19.99%)p0.00(0.00%)d4.00(80.01%)	0.000000002	α	-0.130624305
45	RY*(27)Fe1 s(0.02%)p0.00(0.00%)d99.99(99.98%)	0.000002024	α	0.511353261
46	RY*(28)Fe1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000001250	α	1.150262712
47	RY*(29)Fe1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000185	α	5.653538963
48	RY*(30)Fe1 s(5.00%)p0.00(0.00%)d19.01(95.00%)	0.000000001	α	-0.123957452
49	RY*(31)Fe1 s(0.01%)p0.00(0.00%)d1.00(99.99%)	0.000000675	α	0.511899795
50	RY*(32)Fe1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000417	α	1.152337287
51	RY*(33)Fe1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000062	α	5.649877825
52	RY*(34)Fe1 s(100.00%)	-0.000000000	α	634.942458507
53	RY*(35)Fe1 s(0.00%)p1.00(0.39%)d0.00(0.00%)	0.000000032	α	5.148334850
54	RY*(36)Fe1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000009660	α	2.983312429
55	RY*(37)Fe1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000064	α	4.365486538
56	RY*(38)Fe1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000001	α	2.993008388
57	RY*(39)Fe1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000007	α	4.315493815
58	RY*(40)Fe1 s(0.00%)p1.00(0.41%)d0.00(0.00%)	0.000000000	α	2.931861338
59	RY*(41)Fe1 s(0.00%)p1.00(0.36%)d0.00(0.00%)	0.000000000	α	4.033323763
60	RY*(42)Fe1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	α	2.975761291
61	RY*(43)Fe1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	α	4.363625833
62	RY*(44)Fe1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000005730	α	2.985295504
63	RY*(45)Fe1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000001786	α	4.366142089
64	RY*(46)Fe1 s(100.00%)	-0.000000000	α	5.690017308
65	RY*(47)Fe1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000011	α	3.377914031

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	CR(1)Fe1	2609	2.000000000	α	-256.066255254
2	CR(2)Fe1	2610	1.999999853	α	-28.965834967
3	CR(3)Fe1	2611	1.999995531	α	-4.484848232
4	CR(4)Fe1	2612	1.999999957	α	-25.815282856
5	CR(5)Fe1	2613	1.999981602	α	-2.290727597
6	CR(6)Fe1	2614	1.999999939	α	-25.797969004
7	CR(7)Fe1	2615	1.999973883	α	-2.276652350
8	CR(8)Fe1	2616	1.999999957	α	-25.815282856
9	CR(9)Fe1	2617	1.999981602	α	-2.290727597
10	LP(1)Fe1	2618	2.000000000	α	-0.193654713
11	LP(2)Fe1	2619	2.000000000	α	-0.270321006
12	LP(3)Fe1	2620	2.000000000	α	-0.281245083
13	LP(4)Fe1	2621	2.000000000	α	-0.270321006
14	LP*(5)Fe1	2622	0.000018399	α	2.507825803
15	LP*(6)Fe1	2623	0.000026118	α	3.632699016
16	LP*(7)Fe1	2624	-0.000000000	α	237.191517703
17	LP*(8)Fe1	2625	-0.000000000	α	16.214549300
18	LP*(9)Fe1	2626	0.000000000	α	1.369182412
19	RY*(1)Fe1	2627	0.000000000	α	56.630120142
20	RY*(2)Fe1	2628	0.000001191	α	1.925292508
21	RY*(3)Fe1	2629	-0.000000000	α	0.299449433
22	RY*(4)Fe1	2630	-0.000000000	α	0.651207826
23	RY*(5)Fe1	2631	-0.000000000	α	17.036640267
24	RY*(6)Fe1	2632	0.000000009	α	23.622987630
25	RY*(7)Fe1	2633	0.000000003	α	2.306233118
26	RY*(8)Fe1	2634	-0.000000000	α	0.296774228
27	RY*(9)Fe1	2635	-0.000000000	α	0.648764788
28	RY*(10)Fe1	2636	-0.000000000	α	17.044707710
29	RY*(11)Fe1	2637	0.000000037	α	23.644601200
30	RY*(12)Fe1	2638	0.000000001	α	2.004071520
31	RY*(13)Fe1	2639	-0.000000000	α	0.299449432
32	RY*(14)Fe1	2640	-0.000000000	α	0.651207827
33	RY*(15)Fe1	2641	-0.000000000	α	17.036640266
34	RY*(16)Fe1	2642	0.000000009	α	23.623099420
35	RY*(17)Fe1	2643	0.000000000	α	0.490226368
36	RY*(18)Fe1	2644	0.000000000	α	1.139355117
37	RY*(19)Fe1	2645	-0.000000000	α	5.640587213
38	RY*(20)Fe1	2646	0.000000000	α	0.488833757
39	RY*(21)Fe1	2647	-0.000000000	α	1.141815660
40	RY*(22)Fe1	2648	0.000000000	α	5.632385649
41	RY*(23)Fe1	2649	0.000000000	α	0.490226368
42	RY*(24)Fe1	2650	0.000000000	α	1.139355116
43	RY*(25)Fe1	2651	-0.000000000	α	5.640587213
44	RY*(26)Fe1	2652	0.000000002	α	-0.130624305
45	RY*(27)Fe1	2653	0.000002024	α	0.511353261
46	RY*(28)Fe1	2654	0.000001250	α	1.150262712
47	RY*(29)Fe1	2655	0.000000185	α	5.653538963
48	RY*(30)Fe1	2656	0.000000001	α	-0.123957452
49	RY*(31)Fe1	2657	0.000000675	α	0.511899795
50	RY*(32)Fe1	2658	0.000000417	α	1.152337287
51	RY*(33)Fe1	2659	0.000000062	α	5.649877825
52	RY*(34)Fe1	2660	-0.000000000	α	634.942458507
53	RY*(35)Fe1	2661	0.000000032	α	5.148334850
54	RY*(36)Fe1	2662	0.000009660	α	2.983312429
55	RY*(37)Fe1	2663	0.000000064	α	4.365486538
56	RY*(38)Fe1	2664	0.000000001	α	2.993008388
57	RY*(39)Fe1	2665	0.000000007	α	4.315493815
58	RY*(40)Fe1	2666	0.000000000	α	2.931861338
59	RY*(41)Fe1	2667	0.000000000	α	4.033323763
60	RY*(42)Fe1	2668	0.000000000	α	2.975761291
61	RY*(43)Fe1	2669	0.000000000	α	4.363625833
62	RY*(44)Fe1	2670	0.000005730	α	2.985295504
63	RY*(45)Fe1	2671	0.000001786	α	4.366142089
64	RY*(46)Fe1	2672	-0.000000000	α	5.690017308
65	RY*(47)Fe1	2673	0.000000011	α	3.377914031

Standing in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher