WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C2O4(2-)
Symmetry	D2
Basis	6-31G(d)
RB3LYP Energy	-377.014662608 Hartree
Dipole Moment	0.0000 Debye
Server	batch (498896)
CPU time	5.3 sec

Rotational Constants

Molecular Orbitals

Display Range		- / 90
Orbital	Symmetry	Occupancy	Energy	Actions
1	B3	2	-18.67689 Hartree
2	B2	2	-18.67689 Hartree
3	B1	2	-18.67689 Hartree
4	A	2	-18.67689 Hartree
5	A	2	-9.85697 Hartree
6	B1	2	-9.85682 Hartree
7	A	2	-0.61220 Hartree
8	B1	2	-0.58432 Hartree
9	B2	2	-0.51267 Hartree
10	B3	2	-0.51267 Hartree
11	A	2	-0.17612 Hartree
12	B1	2	-0.05131 Hartree
13	A	2	-0.02059 Hartree
14	B2	2	-0.00202 Hartree
15	B3	2	-0.00202 Hartree
16	B3	2	0.03959 Hartree
17	B2	2	0.03960 Hartree
18	B1	2	0.11107 Hartree
19	A	2	0.15539 Hartree
20	B1	2	0.16499 Hartree
21	B2	2	0.17767 Hartree
22	B3	2	0.17767 Hartree
23	A	2	0.21188 Hartree
24	B3	0	0.47063 Hartree
25	B2	0	0.47066 Hartree
26	B1	0	0.64288 Hartree
27	A	0	0.70503 Hartree
28	B1	0	0.78879 Hartree
29	B2	0	0.82255 Hartree
30	B3	0	0.82257 Hartree
31	B1	0	0.98025 Hartree
32	B3	0	0.99187 Hartree
33	B2	0	0.99189 Hartree
34	A	0	1.02021 Hartree
35	B2	0	1.08391 Hartree
36	B3	0	1.08392 Hartree
37	A	0	1.12314 Hartree
38	B1	0	1.22320 Hartree
39	B1	0	1.26159 Hartree
40	A	0	1.26661 Hartree
41	B2	0	1.28509 Hartree
42	B3	0	1.28511 Hartree
43	A	0	1.34050 Hartree
44	B1	0	1.39931 Hartree
45	B1	0	1.43339 Hartree
46	B2	0	1.43361 Hartree
47	B3	0	1.43361 Hartree
48	B2	0	1.52033 Hartree
49	B3	0	1.52036 Hartree
50	A	0	1.55033 Hartree
51	A	0	1.84569 Hartree
52	A	0	1.86016 Hartree
53	B1	0	1.89765 Hartree
54	B3	0	1.90877 Hartree
55	B2	0	1.90884 Hartree
56	B1	0	1.91219 Hartree
57	A	0	2.15093 Hartree
58	B3	0	2.16693 Hartree
59	B2	0	2.16707 Hartree
60	B2	0	2.23886 Hartree
61	B3	0	2.23888 Hartree
62	B1	0	2.25966 Hartree
63	A	0	2.26140 Hartree
64	B1	0	2.32103 Hartree
65	B3	0	2.33503 Hartree
66	B2	0	2.33504 Hartree
67	A	0	2.35078 Hartree
68	B1	0	2.38356 Hartree
69	B3	0	2.42220 Hartree
70	B2	0	2.42228 Hartree
71	A	0	2.62115 Hartree
72	B2	0	2.73052 Hartree
73	B3	0	2.73053 Hartree
74	B1	0	2.75623 Hartree
75	A	0	3.02655 Hartree
76	B1	0	3.16261 Hartree
77	A	0	3.16339 Hartree
78	B3	0	3.19380 Hartree
79	B2	0	3.19381 Hartree
80	B1	0	3.31423 Hartree
81	B2	0	3.34250 Hartree
82	B3	0	3.34259 Hartree
83	A	0	3.50197 Hartree
84	B1	0	3.56646 Hartree
85	B1	0	4.23537 Hartree
86	A	0	4.35572 Hartree
87	B3	0	4.47707 Hartree
88	B2	0	4.47724 Hartree
89	A	0	4.52509 Hartree
90	B1	0	4.96443 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	0.68158
2	C	0.68158
3	O	-0.84079
4	O	-0.84079
5	O	-0.84079
6	O	-0.84079

Natural Atomic Orbitals

Display Range		- / 90
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999536047	-9.748259758 Hartree
2	C1 Val(2S)	0.831343466	0.264518328 Hartree
3	C1 Ryd(3S)	0.009010411	1.485696571 Hartree
4	C1 Ryd(4S)	0.000563964	4.032089545 Hartree
5	C1 Val(2p)	0.744883365	0.402165872 Hartree
6	C1 Ryd(3p)	0.015182685	1.065389430 Hartree
7	C1 Val(2p)	0.744860501	0.402211749 Hartree
8	C1 Ryd(3p)	0.015189716	1.065443382 Hartree
9	C1 Val(2p)	0.933381684	0.397681527 Hartree
10	C1 Ryd(3p)	0.011329582	1.133196925 Hartree
11	C1 Ryd(3d)	0.001613066	2.829038571 Hartree
12	C1 Ryd(3d)	0.002198707	2.645278194 Hartree
13	C1 Ryd(3d)	0.002199414	2.645422967 Hartree
14	C1 Ryd(3d)	0.003850770	2.484788371 Hartree
15	C1 Ryd(3d)	0.003271993	2.754873398 Hartree
16	C2 Cor(1S)	1.999536047	-9.748259758 Hartree
17	C2 Val(2S)	0.831343466	0.264518328 Hartree
18	C2 Ryd(3S)	0.009010411	1.485696571 Hartree
19	C2 Ryd(4S)	0.000563964	4.032089545 Hartree
20	C2 Val(2p)	0.744883365	0.402165872 Hartree
21	C2 Ryd(3p)	0.015182685	1.065389430 Hartree
22	C2 Val(2p)	0.744860501	0.402211749 Hartree
23	C2 Ryd(3p)	0.015189716	1.065443382 Hartree
24	C2 Val(2p)	0.933381684	0.397681527 Hartree
25	C2 Ryd(3p)	0.011329582	1.133196925 Hartree
26	C2 Ryd(3d)	0.001613066	2.829038571 Hartree
27	C2 Ryd(3d)	0.002198707	2.645278194 Hartree
28	C2 Ryd(3d)	0.002199414	2.645422967 Hartree
29	C2 Ryd(3d)	0.003850770	2.484788371 Hartree
30	C2 Ryd(3d)	0.003271993	2.754873398 Hartree
31	O3 Cor(1S)	1.999815961	-18.439683683 Hartree
32	O3 Val(2S)	1.731708929	-0.451283308 Hartree
33	O3 Ryd(3S)	0.001226242	1.988968746 Hartree
34	O3 Ryd(4S)	0.000233503	3.843580592 Hartree
35	O3 Val(2p)	1.637743109	0.167710712 Hartree
36	O3 Ryd(3p)	0.000906723	1.523645974 Hartree
37	O3 Val(2p)	1.637756909	0.167700168 Hartree
38	O3 Ryd(3p)	0.000906768	1.523698719 Hartree
39	O3 Val(2p)	1.824982006	0.173261733 Hartree
40	O3 Ryd(3p)	0.001218588	1.560774277 Hartree
41	O3 Ryd(3d)	0.000606151	2.822155582 Hartree
42	O3 Ryd(3d)	0.000758884	2.613932682 Hartree
43	O3 Ryd(3d)	0.000759081	2.614086763 Hartree
44	O3 Ryd(3d)	0.001449262	2.478964039 Hartree
45	O3 Ryd(3d)	0.000720200	2.533254593 Hartree
46	O4 Cor(1S)	1.999815961	-18.439683683 Hartree
47	O4 Val(2S)	1.731708929	-0.451283308 Hartree
48	O4 Ryd(3S)	0.001226242	1.988968746 Hartree
49	O4 Ryd(4S)	0.000233503	3.843580592 Hartree
50	O4 Val(2p)	1.637743109	0.167710712 Hartree
51	O4 Ryd(3p)	0.000906723	1.523645974 Hartree
52	O4 Val(2p)	1.637756909	0.167700168 Hartree
53	O4 Ryd(3p)	0.000906768	1.523698719 Hartree
54	O4 Val(2p)	1.824982006	0.173261733 Hartree
55	O4 Ryd(3p)	0.001218588	1.560774277 Hartree
56	O4 Ryd(3d)	0.000606151	2.822155582 Hartree
57	O4 Ryd(3d)	0.000758884	2.613932682 Hartree
58	O4 Ryd(3d)	0.000759081	2.614086763 Hartree
59	O4 Ryd(3d)	0.001449262	2.478964039 Hartree
60	O4 Ryd(3d)	0.000720200	2.533254593 Hartree
61	O5 Cor(1S)	1.999815961	-18.439683683 Hartree
62	O5 Val(2S)	1.731708929	-0.451283308 Hartree
63	O5 Ryd(3S)	0.001226242	1.988968746 Hartree
64	O5 Ryd(4S)	0.000233503	3.843580592 Hartree
65	O5 Val(2p)	1.637743109	0.167710712 Hartree
66	O5 Ryd(3p)	0.000906723	1.523645974 Hartree
67	O5 Val(2p)	1.637756909	0.167700168 Hartree
68	O5 Ryd(3p)	0.000906768	1.523698719 Hartree
69	O5 Val(2p)	1.824982006	0.173261733 Hartree
70	O5 Ryd(3p)	0.001218588	1.560774277 Hartree
71	O5 Ryd(3d)	0.000606151	2.822155582 Hartree
72	O5 Ryd(3d)	0.000758884	2.613932682 Hartree
73	O5 Ryd(3d)	0.000759081	2.614086763 Hartree
74	O5 Ryd(3d)	0.001449262	2.478964039 Hartree
75	O5 Ryd(3d)	0.000720200	2.533254593 Hartree
76	O6 Cor(1S)	1.999815961	-18.439683683 Hartree
77	O6 Val(2S)	1.731708929	-0.451283308 Hartree
78	O6 Ryd(3S)	0.001226242	1.988968746 Hartree
79	O6 Ryd(4S)	0.000233503	3.843580592 Hartree
80	O6 Val(2p)	1.637743109	0.167710712 Hartree
81	O6 Ryd(3p)	0.000906723	1.523645974 Hartree
82	O6 Val(2p)	1.637756909	0.167700168 Hartree
83	O6 Ryd(3p)	0.000906768	1.523698719 Hartree
84	O6 Val(2p)	1.824982006	0.173261733 Hartree
85	O6 Ryd(3p)	0.001218588	1.560774277 Hartree
86	O6 Ryd(3d)	0.000606151	2.822155582 Hartree
87	O6 Ryd(3d)	0.000758884	2.613932682 Hartree
88	O6 Ryd(3d)	0.000759081	2.614086763 Hartree
89	O6 Ryd(3d)	0.001449262	2.478964039 Hartree
90	O6 Ryd(3d)	0.000720200	2.533254593 Hartree

Natural Hybrid Orbitals

Display Range		- / 90
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(34.45%)p1.90(65.48%)d0.00(0.07%)	1.068252787	0.295308414 Hartree
2	BD(1)C2(C1) 2s(34.45%)p1.90(65.48%)d0.00(0.07%)	1.068252787	0.295308414 Hartree
3	BD(1)C1(O5) 1s(32.84%)p2.04(66.96%)d0.01(0.20%)	0.707686030	0.447608438 Hartree
4	BD(1)O5(C1) 5s(39.19%)p1.55(60.74%)d0.00(0.07%)	1.345516719	-0.035910541 Hartree
5	BD(1)C1(O6) 1s(32.84%)p2.04(66.96%)d0.01(0.20%)	0.707686033	0.447608429 Hartree
6	BD(1)O6(C1) 6s(39.19%)p1.55(60.74%)d0.00(0.07%)	1.345516716	-0.035910543 Hartree
7	BD(2)C1(O6) 1s(0.00%)p1.00(99.62%)d0.00(0.38%)	0.779737895	0.330983616 Hartree
8	BD(2)O6(C1) 6s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.620725444	0.186624799 Hartree
9	BD(1)C2(O3) 2s(32.84%)p2.04(66.96%)d0.01(0.20%)	0.707686030	0.447608438 Hartree
10	BD(1)O3(C2) 3s(39.19%)p1.55(60.74%)d0.00(0.07%)	1.345516719	-0.035910541 Hartree
11	BD(1)C2(O4) 2s(32.84%)p2.04(66.96%)d0.01(0.20%)	0.707686033	0.447608429 Hartree
12	BD(1)O4(C2) 4s(39.19%)p1.55(60.74%)d0.00(0.07%)	1.345516716	-0.035910543 Hartree
13	BD(2)C2(O4) 2s(0.00%)p1.00(99.62%)d0.00(0.38%)	0.779737895	0.330983616 Hartree
14	BD(2)O4(C2) 4s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.620725444	0.186624799 Hartree
15	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999536555	-9.748425356 Hartree
16	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999536555	-9.748425356 Hartree
17	CR(1)O3 s(100.00%)p0.00(0.00%)	1.999814441	-18.440937916 Hartree
18	CR(1)O4 s(100.00%)p0.00(0.00%)	1.999814441	-18.440937916 Hartree
19	CR(1)O5 s(100.00%)p0.00(0.00%)	1.999814441	-18.440937916 Hartree
20	CR(1)O6 s(100.00%)p0.00(0.00%)	1.999814441	-18.440937916 Hartree
21	LP(1)O3 s(60.83%)p0.64(39.17%)d0.00(0.01%)	1.980670714	-0.267456718 Hartree
22	LP(2)O3 s(0.00%)p1.00(99.93%)d0.00(0.06%)	1.890432172	0.181944040 Hartree
23	LP(3)O3 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.620781671	0.186283947 Hartree
24	LP(1)O4 s(60.83%)p0.64(39.17%)d0.00(0.01%)	1.980670714	-0.267456718 Hartree
25	LP(2)O4 s(0.00%)p1.00(99.93%)d0.00(0.06%)	1.890432172	0.181944040 Hartree
26	LP(1)O5 s(60.83%)p0.64(39.17%)d0.00(0.01%)	1.980670714	-0.267456718 Hartree
27	LP(2)O5 s(0.00%)p1.00(99.93%)d0.00(0.06%)	1.890432172	0.181944040 Hartree
28	LP(3)O5 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.620781671	0.186283947 Hartree
29	LP(1)O6 s(60.83%)p0.64(39.17%)d0.00(0.01%)	1.980670714	-0.267456718 Hartree
30	LP(2)O6 s(0.00%)p1.00(99.93%)d0.00(0.06%)	1.890432172	0.181944040 Hartree
31	RY*(1)C1 s(0.00%)p1.00(97.26%)d0.03(2.74%)	0.023395884	1.135949694 Hartree
32	RY*(2)C1 s(30.97%)p1.82(56.36%)d0.41(12.67%)	0.015883999	1.338605847 Hartree
33	RY*(3)C1 s(0.00%)p1.00(0.54%)d99.99(99.46%)	0.006304466	2.474478928 Hartree
34	RY*(4)C1 s(0.00%)p1.00(99.72%)d0.00(0.28%)	0.002918562	1.035383653 Hartree
35	RY*(5)C1 s(15.01%)p0.37(5.56%)d5.29(79.43%)	0.002923703	2.999616613 Hartree
36	RY*(6)C1 s(0.00%)p1.00(2.98%)d32.55(97.02%)	0.002342190	2.717006370 Hartree
37	RY*(7)C1 s(72.89%)p0.36(26.43%)d0.01(0.69%)	0.001263538	1.360350526 Hartree
38	RY*(8)C1 s(0.00%)p1.00(0.12%)d99.99(99.88%)	0.000350931	2.512108616 Hartree
39	RY*(9)C1 s(74.48%)p0.16(11.90%)d0.18(13.62%)	0.000082446	3.868679770 Hartree
40	RY*(10)C1 s(6.54%)p0.02(0.11%)d14.28(93.36%)	0.000050352	2.644271515 Hartree
41	RY*(1)C2 s(0.00%)p1.00(97.26%)d0.03(2.74%)	0.023395884	1.135949694 Hartree
42	RY*(2)C2 s(30.97%)p1.82(56.36%)d0.41(12.67%)	0.015883999	1.338605847 Hartree
43	RY*(3)C2 s(0.00%)p1.00(0.54%)d99.99(99.46%)	0.006304466	2.474478928 Hartree
44	RY*(4)C2 s(0.00%)p1.00(99.72%)d0.00(0.28%)	0.002918562	1.035383653 Hartree
45	RY*(5)C2 s(15.01%)p0.37(5.56%)d5.29(79.43%)	0.002923703	2.999616613 Hartree
46	RY*(6)C2 s(0.00%)p1.00(2.98%)d32.55(97.02%)	0.002342190	2.717006370 Hartree
47	RY*(7)C2 s(72.89%)p0.36(26.43%)d0.01(0.69%)	0.001263538	1.360350526 Hartree
48	RY*(8)C2 s(0.00%)p1.00(0.12%)d99.99(99.88%)	0.000350931	2.512108616 Hartree
49	RY*(9)C2 s(74.48%)p0.16(11.90%)d0.18(13.62%)	0.000082446	3.868679770 Hartree
50	RY*(10)C2 s(6.54%)p0.02(0.11%)d14.28(93.36%)	0.000050352	2.644271515 Hartree
51	RY*(1)O3 s(6.09%)p15.12(92.08%)d0.30(1.83%)	0.001554561	1.656715051 Hartree
52	RY*(2)O3 s(10.02%)p8.77(87.88%)d0.21(2.09%)	0.000935390	1.554161051 Hartree
53	RY*(3)O3 s(60.63%)p0.54(32.68%)d0.11(6.68%)	0.000937847	2.174624055 Hartree
54	RY*(4)O3 s(20.22%)p3.56(71.92%)d0.39(7.86%)	0.000078185	2.351097136 Hartree
55	RY*(5)O3 s(88.40%)p0.11(10.00%)d0.02(1.60%)	0.000014685	2.901156509 Hartree
56	RY*(6)O3 s(0.25%)p2.92(0.72%)d99.99(99.04%)	0.000011151	2.788548901 Hartree
57	RY*(7)O3 s(6.53%)p0.21(1.34%)d14.11(92.13%)	0.000010325	2.525130250 Hartree
58	RY*(8)O3 s(5.88%)p0.21(1.26%)d15.81(92.87%)	0.000010048	2.504218168 Hartree
59	RY*(9)O3 s(1.96%)p0.79(1.56%)d49.23(96.48%)	0.000019758	2.560001422 Hartree
60	RY*(10)O3 s(0.00%)p1.00(0.84%)d99.99(99.16%)	0.000004648	2.481192233 Hartree
61	RY*(1)O4 s(6.09%)p15.12(92.08%)d0.30(1.83%)	0.001554561	1.656715050 Hartree
62	RY*(2)O4 s(0.00%)p1.00(98.83%)d0.01(1.17%)	0.000991120	1.430830022 Hartree
63	RY*(3)O4 s(70.65%)p0.31(21.75%)d0.11(7.59%)	0.000938337	2.297504500 Hartree
64	RY*(4)O4 s(20.22%)p3.56(71.92%)d0.39(7.86%)	0.000078185	2.351097136 Hartree
65	RY*(5)O4 s(89.41%)p0.12(10.39%)d0.00(0.20%)	0.000015930	2.796272320 Hartree
66	RY*(6)O4 s(0.28%)p2.52(0.71%)d99.99(99.01%)	0.000011224	2.797036387 Hartree
67	RY*(7)O4 s(2.99%)p0.57(1.69%)d31.88(95.32%)	0.000019925	2.545033438 Hartree
68	RY*(8)O4 s(4.80%)p0.21(1.00%)d19.64(94.20%)	0.000009334	2.553266659 Hartree
69	RY*(9)O4 s(0.00%)p1.00(0.83%)d99.99(99.17%)	0.000004637	2.481420931 Hartree
70	RY*(10)O4 s(5.54%)p0.19(1.08%)d16.86(93.38%)	0.000009575	2.587327483 Hartree
71	RY*(1)O5 s(6.09%)p15.12(92.08%)d0.30(1.83%)	0.001554561	1.656715051 Hartree
72	RY*(2)O5 s(10.02%)p8.77(87.88%)d0.21(2.09%)	0.000935390	1.554161051 Hartree
73	RY*(3)O5 s(60.63%)p0.54(32.68%)d0.11(6.68%)	0.000937847	2.174624055 Hartree
74	RY*(4)O5 s(20.22%)p3.56(71.92%)d0.39(7.86%)	0.000078185	2.351097136 Hartree
75	RY*(5)O5 s(88.40%)p0.11(10.00%)d0.02(1.60%)	0.000014685	2.901156509 Hartree
76	RY*(6)O5 s(0.25%)p2.92(0.72%)d99.99(99.04%)	0.000011151	2.788548901 Hartree
77	RY*(7)O5 s(6.53%)p0.21(1.34%)d14.11(92.13%)	0.000010325	2.525130250 Hartree
78	RY*(8)O5 s(5.88%)p0.21(1.26%)d15.81(92.87%)	0.000010048	2.504218168 Hartree
79	RY*(9)O5 s(1.96%)p0.79(1.56%)d49.23(96.48%)	0.000019758	2.560001422 Hartree
80	RY*(10)O5 s(0.00%)p1.00(0.84%)d99.99(99.16%)	0.000004648	2.481192233 Hartree
81	RY*(1)O6 s(6.09%)p15.12(92.08%)d0.30(1.83%)	0.001554561	1.656715050 Hartree
82	RY*(2)O6 s(0.00%)p1.00(98.83%)d0.01(1.17%)	0.000991120	1.430830022 Hartree
83	RY*(3)O6 s(70.65%)p0.31(21.75%)d0.11(7.59%)	0.000938337	2.297504500 Hartree
84	RY*(4)O6 s(20.22%)p3.56(71.92%)d0.39(7.86%)	0.000078185	2.351097136 Hartree
85	RY*(5)O6 s(89.41%)p0.12(10.39%)d0.00(0.20%)	0.000015930	2.796272320 Hartree
86	RY*(6)O6 s(0.28%)p2.52(0.71%)d99.99(99.01%)	0.000011224	2.797036387 Hartree
87	RY*(7)O6 s(2.99%)p0.57(1.69%)d31.88(95.32%)	0.000019925	2.545033438 Hartree
88	RY*(8)O6 s(4.80%)p0.21(1.00%)d19.64(94.20%)	0.000009334	2.553266659 Hartree
89	RY*(9)O6 s(0.00%)p1.00(0.83%)d99.99(99.17%)	0.000004637	2.481420931 Hartree
90	RY*(10)O6 s(5.54%)p0.19(1.08%)d16.86(93.38%)	0.000009575	2.587327483 Hartree

Natural Bond Orbitals

Display Range		- / 90
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	800, 801	1.993903074	-0.182134471 Hartree
2	BD(1)C1-O5	802, 803	1.996970754	-0.547359498 Hartree
3	BD(1)C1-O6	804, 805	1.996970756	-0.547359493 Hartree
4	BD(2)C1-O6	806, 807	1.994745480	0.083060469 Hartree
5	BD(1)C2-O3	808, 809	1.996970754	-0.547359498 Hartree
6	BD(1)C2-O4	810, 811	1.996970756	-0.547359493 Hartree
7	BD(2)C2-O4	812, 813	1.994745480	0.083060469 Hartree
8	CR(1)C1	814	1.999536555	-9.748425356 Hartree
9	CR(1)C2	815	1.999536555	-9.748425356 Hartree
10	CR(1)O3	816	1.999814440	-18.440937906 Hartree
11	CR(1)O4	817	1.999814441	-18.440937916 Hartree
12	CR(1)O5	818	1.999814441	-18.440937916 Hartree
13	CR(1)O6	819	1.999814441	-18.440937916 Hartree
14	LP(1)O3	820	1.980670713	-0.267456718 Hartree
15	LP(2)O3	821	1.890432172	0.181944040 Hartree
16	LP(3)O3	822	1.620781671	0.186283947 Hartree
17	LP(1)O4	823	1.980670714	-0.267456718 Hartree
18	LP(2)O4	824	1.890432172	0.181944040 Hartree
19	LP(1)O5	825	1.980670714	-0.267456718 Hartree
20	LP(2)O5	826	1.890432172	0.181944040 Hartree
21	LP(3)O5	827	1.620781671	0.186283947 Hartree
22	LP(1)O6	828	1.980670714	-0.267456718 Hartree
23	LP(2)O6	829	1.890432172	0.181944040 Hartree
24	RY*(1)C1	830	0.023395884	1.135949694 Hartree
25	RY*(2)C1	831	0.015883999	1.338605847 Hartree
26	RY*(3)C1	832	0.006304466	2.474478928 Hartree
27	RY*(4)C1	833	0.002918562	1.035383653 Hartree
28	RY*(5)C1	834	0.002923703	2.999616613 Hartree
29	RY*(6)C1	835	0.002342190	2.717006370 Hartree
30	RY*(7)C1	836	0.001263538	1.360350526 Hartree
31	RY*(8)C1	837	0.000350931	2.512108616 Hartree
32	RY*(9)C1	838	0.000082446	3.868679770 Hartree
33	RY*(10)C1	839	0.000050352	2.644271515 Hartree
34	RY*(1)C2	840	0.023395884	1.135949694 Hartree
35	RY*(2)C2	841	0.015883999	1.338605847 Hartree
36	RY*(3)C2	842	0.006304466	2.474478928 Hartree
37	RY*(4)C2	843	0.002918562	1.035383653 Hartree
38	RY*(5)C2	844	0.002923703	2.999616613 Hartree
39	RY*(6)C2	845	0.002342190	2.717006370 Hartree
40	RY*(7)C2	846	0.001263538	1.360350526 Hartree
41	RY*(8)C2	847	0.000350931	2.512108616 Hartree
42	RY*(9)C2	848	0.000082446	3.868679770 Hartree
43	RY*(10)C2	849	0.000050352	2.644271515 Hartree
44	RY*(1)O3	850	0.001554561	1.656715051 Hartree
45	RY*(2)O3	851	0.000935390	1.554161051 Hartree
46	RY*(3)O3	852	0.000937847	2.174624055 Hartree
47	RY*(4)O3	853	0.000078185	2.351097136 Hartree
48	RY*(5)O3	854	0.000014685	2.901156509 Hartree
49	RY*(6)O3	855	0.000011151	2.788548901 Hartree
50	RY*(7)O3	856	0.000010325	2.525130250 Hartree
51	RY*(8)O3	857	0.000010048	2.504218168 Hartree
52	RY*(9)O3	858	0.000019758	2.560001422 Hartree
53	RY*(10)O3	859	0.000004648	2.481192233 Hartree
54	RY*(1)O4	860	0.001554561	1.656715050 Hartree
55	RY*(2)O4	861	0.000991120	1.430830022 Hartree
56	RY*(3)O4	862	0.000938337	2.297504500 Hartree
57	RY*(4)O4	863	0.000078185	2.351097136 Hartree
58	RY*(5)O4	864	0.000015930	2.796272320 Hartree
59	RY*(6)O4	865	0.000011224	2.797036387 Hartree
60	RY*(7)O4	866	0.000019925	2.545033438 Hartree
61	RY*(8)O4	867	0.000009334	2.553266659 Hartree
62	RY*(9)O4	868	0.000004637	2.481420931 Hartree
63	RY*(10)O4	869	0.000009575	2.587327483 Hartree
64	RY*(1)O5	870	0.001554561	1.656715051 Hartree
65	RY*(2)O5	871	0.000935390	1.554161051 Hartree
66	RY*(3)O5	872	0.000937847	2.174624055 Hartree
67	RY*(4)O5	873	0.000078185	2.351097136 Hartree
68	RY*(5)O5	874	0.000014685	2.901156509 Hartree
69	RY*(6)O5	875	0.000011151	2.788548901 Hartree
70	RY*(7)O5	876	0.000010325	2.525130250 Hartree
71	RY*(8)O5	877	0.000010048	2.504218168 Hartree
72	RY*(9)O5	878	0.000019758	2.560001422 Hartree
73	RY*(10)O5	879	0.000004648	2.481192233 Hartree
74	RY*(1)O6	880	0.001554561	1.656715050 Hartree
75	RY*(2)O6	881	0.000991120	1.430830022 Hartree
76	RY*(3)O6	882	0.000938337	2.297504500 Hartree
77	RY*(4)O6	883	0.000078185	2.351097136 Hartree
78	RY*(5)O6	884	0.000015930	2.796272320 Hartree
79	RY*(6)O6	885	0.000011224	2.797036387 Hartree
80	RY*(7)O6	886	0.000019925	2.545033438 Hartree
81	RY*(8)O6	887	0.000009334	2.553266659 Hartree
82	RY*(9)O6	888	0.000004637	2.481420931 Hartree
83	RY*(10)O6	889	0.000009575	2.587327483 Hartree
84	BD*(1)C1-C2		0.142602499	0.772751298 Hartree
85	BD*(1)C1-O5		0.056231994	0.959057395 Hartree
86	BD*(1)C1-O6		0.056231992	0.959057379 Hartree
87	BD*(2)C1-O6		0.405717858	0.434547946 Hartree
88	BD*(1)C2-O3		0.056231994	0.959057395 Hartree
89	BD*(1)C2-O4		0.056231992	0.959057379 Hartree
90	BD*(2)C2-O4		0.405717858	0.434547946 Hartree

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