WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	CO3(2-)
Symmetry	D3H
Basis	6-31G(d)
RB3LYP Energy	-263.586876719 Hartree
Dipole Moment	0.0000 Debye
Server	batch (114228)
CPU time	28.3 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	12.2162103	0.40748891355
b	12.2162103	0.40748891355
c	6.1081052	0.20374445844

Atom	Symbol	Charge
1	C	0.468129
2	O	-0.822710
3	O	-0.822710
4	O	-0.822710

Display Range		- / 60
Orbital	Symmetry	Occupancy	Energy	Actions
1	E'	2	-18.56612 Hartree
2	E'	2	-18.56612 Hartree
3	A1'	2	-18.56611 Hartree
4	A1'	2	-9.78686 Hartree
5	A1'	2	-0.50843 Hartree
6	E'	2	-0.39143 Hartree
7	E'	2	-0.39143 Hartree
8	A1'	2	0.02577 Hartree
9	E'	2	0.09951 Hartree
10	E'	2	0.09951 Hartree
11	A2"	2	0.10649 Hartree
12	E'	2	0.24883 Hartree
13	E'	2	0.24883 Hartree
14	E"	2	0.26202 Hartree
15	E"	2	0.26202 Hartree
16	A2'	2	0.31074 Hartree
17	A2"	0	0.59965 Hartree
18	A1'	0	0.73109 Hartree
19	E'	0	0.90536 Hartree
20	E'	0	0.90536 Hartree
21	A2"	0	1.04395 Hartree
22	E'	0	1.09689 Hartree
23	E'	0	1.09689 Hartree
24	A1'	0	1.10478 Hartree
25	A1'	0	1.36133 Hartree
26	E'	0	1.36530 Hartree
27	E'	0	1.36530 Hartree
28	E"	0	1.45916 Hartree
29	E"	0	1.45916 Hartree
30	E'	0	1.53756 Hartree
31	E'	0	1.53756 Hartree
32	A2"	0	1.57771 Hartree
33	A2'	0	1.58392 Hartree
34	A1'	0	1.69642 Hartree
35	E"	0	1.94244 Hartree
36	E"	0	1.94244 Hartree
37	E'	0	2.13364 Hartree
38	E'	0	2.13364 Hartree
39	E'	0	2.26857 Hartree
40	E'	0	2.26857 Hartree
41	A1'	0	2.33766 Hartree
42	E"	0	2.35596 Hartree
43	E"	0	2.35596 Hartree
44	A1"	0	2.37171 Hartree
45	E'	0	2.47148 Hartree
46	E'	0	2.47148 Hartree
47	A2'	0	2.52530 Hartree
48	A2"	0	2.67178 Hartree
49	A1'	0	2.72789 Hartree
50	E"	0	3.13977 Hartree
51	E"	0	3.13977 Hartree
52	E'	0	3.25820 Hartree
53	E'	0	3.25820 Hartree
54	A1'	0	3.38890 Hartree
55	E'	0	3.57409 Hartree
56	E'	0	3.57409 Hartree
57	A1'	0	4.15193 Hartree
58	E'	0	4.49658 Hartree
59	E'	0	4.49658 Hartree
60	A1'	0	4.77387 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	0.94378
2	O	-0.98138
3	O	-0.98120
4	O	-0.98120

Display Range		- / 60
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999998388	-9.786843856 Hartree
2	C1 Val(2s)	0.724089840	0.452480615 Hartree
3	C1 Ryd(3s)	0.002372126	2.942448517 Hartree
4	C1 Ryd(4s)	0.000000720	2.296508749 Hartree
5	C1 Val(2p)	0.716499825	0.592799466 Hartree
6	C1 Ryd(3p)	0.030366753	1.152878803 Hartree
7	C1 Val(2p)	0.715994894	0.593175207 Hartree
8	C1 Ryd(3p)	0.030368105	1.152951009 Hartree
9	C1 Val(2p)	0.818182135	0.413813219 Hartree
10	C1 Ryd(3p)	0.004654385	1.045268149 Hartree
11	C1 Ryd(3d)	0.004231872	3.066317808 Hartree
12	C1 Ryd(3d)	0.002479507	2.616846253 Hartree
13	C1 Ryd(3d)	0.002471649	2.618401269 Hartree
14	C1 Ryd(3d)	0.004232144	3.066606158 Hartree
15	C1 Ryd(3d)	0.000275614	2.887578414 Hartree
16	O2 Cor(1s)	1.999999300	-18.566095536 Hartree
17	O2 Val(2s)	1.755445755	-0.162533450 Hartree
18	O2 Ryd(3s)	0.000668335	2.494444866 Hartree
19	O2 Ryd(4s)	0.000176907	3.561706538 Hartree
20	O2 Val(2p)	1.916241473	0.284128107 Hartree
21	O2 Ryd(3p)	0.000068416	1.661577230 Hartree
22	O2 Val(2p)	1.579060713	0.266091205 Hartree
23	O2 Ryd(3p)	0.000497318	1.876829445 Hartree
24	O2 Val(2p)	1.721290951	0.281474142 Hartree
25	O2 Ryd(3p)	0.000761081	1.511278647 Hartree
26	O2 Ryd(3d)	0.001688887	2.632499459 Hartree
27	O2 Ryd(3d)	0.000051212	2.358036560 Hartree
28	O2 Ryd(3d)	0.001968340	2.513845674 Hartree
29	O2 Ryd(3d)	0.002792463	2.893490445 Hartree
30	O2 Ryd(3d)	0.000666421	2.540158447 Hartree
31	O3 Cor(1s)	1.999999301	-18.566095542 Hartree
32	O3 Val(2s)	1.755498613	-0.162550480 Hartree
33	O3 Ryd(3s)	0.000656226	2.508286919 Hartree
34	O3 Ryd(4s)	0.000179338	3.540757425 Hartree
35	O3 Val(2p)	1.663264384	0.270648045 Hartree
36	O3 Ryd(3p)	0.000391817	1.822219957 Hartree
37	O3 Val(2p)	1.831828339	0.279675478 Hartree
38	O3 Ryd(3p)	0.000180823	1.717486565 Hartree
39	O3 Val(2p)	1.721300533	0.281469997 Hartree
40	O3 Ryd(3p)	0.000760332	1.510897998 Hartree
41	O3 Ryd(3d)	0.002520345	2.828100252 Hartree
42	O3 Ryd(3d)	0.001482559	2.475593679 Hartree
43	O3 Ryd(3d)	0.000526946	2.397550681 Hartree
44	O3 Ryd(3d)	0.001945794	2.699270614 Hartree
45	O3 Ryd(3d)	0.000666885	2.540138856 Hartree
46	O4 Cor(1s)	1.999999301	-18.566095542 Hartree
47	O4 Val(2s)	1.755498613	-0.162550480 Hartree
48	O4 Ryd(3s)	0.000656226	2.508286919 Hartree
49	O4 Ryd(4s)	0.000179338	3.540757425 Hartree
50	O4 Val(2p)	1.663264384	0.270648045 Hartree
51	O4 Ryd(3p)	0.000391817	1.822219957 Hartree
52	O4 Val(2p)	1.831828339	0.279675478 Hartree
53	O4 Ryd(3p)	0.000180823	1.717486565 Hartree
54	O4 Val(2p)	1.721300533	0.281469997 Hartree
55	O4 Ryd(3p)	0.000760332	1.510897998 Hartree
56	O4 Ryd(3d)	0.002520345	2.828100252 Hartree
57	O4 Ryd(3d)	0.001482559	2.475593679 Hartree
58	O4 Ryd(3d)	0.000526946	2.397550681 Hartree
59	O4 Ryd(3d)	0.001945794	2.699270614 Hartree
60	O4 Ryd(3d)	0.000666885	2.540138856 Hartree

Display Range		- / 60
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999998388	-9.786843856 Hartree
2	CR(1)O2 s(100.00%)	1.999999300	-18.566095536 Hartree
3	CR(1)O3 s(100.00%)	1.999999301	-18.566095542 Hartree
4	CR(1)O4 s(100.00%)	1.999999301	-18.566095542 Hartree
5	LP(1)O2 s(64.00%)p0.56(35.98%)d0.00(0.01%)	1.979686249	-0.056590478 Hartree
6	LP(2)O2 s(0.00%)p1.00(99.92%)d0.00(0.08%)	1.917809511	0.283863541 Hartree
7	LP(1)O3 s(64.02%)p0.56(35.96%)d0.00(0.01%)	1.979692522	-0.056694424 Hartree
8	LP(2)O3 s(0.00%)p1.00(99.92%)d0.00(0.08%)	1.917901265	0.283802919 Hartree
9	LP(1)O4 s(64.02%)p0.56(35.96%)d0.00(0.01%)	1.979692522	-0.056694424 Hartree
10	LP(2)O4 s(0.00%)p1.00(99.92%)d0.00(0.08%)	1.917901265	0.283802919 Hartree
11	BD(1)C1(O2) 1s(33.32%)p2.00(66.50%)d0.01(0.19%)	0.718591098	0.564947047 Hartree
12	BD(1)O2(C1) 2s(35.97%)p1.77(63.80%)d0.01(0.23%)	1.358725882	0.164169375 Hartree
13	BD(1)C1(O3) 1s(33.33%)p1.99(66.48%)d0.01(0.19%)	0.718882223	0.564689033 Hartree
14	BD(1)O3(C1) 3s(35.95%)p1.78(63.83%)d0.01(0.23%)	1.358448331	0.164420597 Hartree
15	BD(2)C1(O3) 1s(0.00%)p1.00(99.65%)d0.00(0.35%)	0.819935092	0.414650930 Hartree
16	BD(2)O3(C1) 3s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.723214855	0.281223892 Hartree
17	BD(1)C1(O4) 1s(33.33%)p1.99(66.48%)d0.01(0.19%)	0.718882223	0.564689033 Hartree
18	BD(1)O4(C1) 4s(35.95%)p1.78(63.83%)d0.01(0.23%)	1.358448331	0.164420597 Hartree
19	BD(1)O2(O4) 2s(0.00%)p1.00(99.90%)d0.00(0.10%)	1.723019416	0.280750668 Hartree
20	BD(1)O4(O2) 4s(0.00%)p1.00(99.90%)d0.00(0.10%)	1.723019202	0.280753036 Hartree
21	RY(1)C1 s(0.00%)p1.00(94.96%)d0.05(5.04%)	0.032134050	1.233061353 Hartree
22	RY(2)C1 s(0.00%)p1.00(94.96%)d0.05(5.04%)	0.032119704	1.232910926 Hartree
23	RY(3)C1 s(0.00%)p1.00(0.35%)d99.99(99.65%)	0.005378980	2.609412710 Hartree
24	RY(4)C1 s(0.00%)p1.00(5.31%)d17.83(94.69%)	0.002638593	2.960276228 Hartree
25	RY(5)C1 s(0.01%)p1.00(5.31%)d17.83(94.68%)	0.002639266	2.960443470 Hartree
26	RY(6)C1 s(94.09%)p0.00(0.00%)d0.06(5.90%)	0.002543487	3.129622613 Hartree
27	RY(7)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.002473604	2.618014714 Hartree
28	RY(8)C1 s(84.42%)p0.00(0.00%)d0.18(15.58%)	0.000000767	2.105951013 Hartree
29	RY(9)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	1.052250536 Hartree
30	RY(10)C1 s(21.50%)p0.00(0.00%)d3.65(78.50%)	0.000000480	2.887154031 Hartree
31	RY(1)O2 s(0.00%)p1.00(96.50%)d0.04(3.50%)	0.000984260	1.510453514 Hartree
32	RY(2)O2 s(63.97%)p0.50(32.06%)d0.06(3.97%)	0.000787937	2.558469990 Hartree
33	RY(3)O2 s(0.00%)p1.00(16.33%)d5.12(83.67%)	0.000133494	2.313014719 Hartree
34	RY(4)O2 s(74.41%)p0.14(10.70%)d0.20(14.89%)	0.000094341	1.938600556 Hartree
35	RY(5)O2 s(0.00%)p1.00(0.57%)d99.99(99.43%)	0.000067908	2.352991053 Hartree
36	RY(6)O2 s(0.00%)p1.00(83.75%)d0.19(16.25%)	0.000055771	1.981326535 Hartree
37	RY(7)O2 s(19.02%)p0.10(1.92%)d4.16(79.05%)	0.000013390	2.651103684 Hartree
38	RY(8)O2 s(0.00%)p1.00(3.03%)d32.01(96.97%)	0.000000000	2.520439787 Hartree
39	RY(9)O2 s(34.91%)p1.18(41.18%)d0.68(23.91%)	0.000000082	3.483331026 Hartree
40	RY(10)O2 s(7.72%)p1.86(14.34%)d10.09(77.94%)	0.000000030	2.731103344 Hartree
41	RY(1)O3 s(0.00%)p1.00(97.08%)d0.03(2.92%)	0.000804293	1.504948624 Hartree
42	RY(2)O3 s(63.85%)p0.50(32.13%)d0.06(4.02%)	0.000780867	2.562019492 Hartree
43	RY(3)O3 s(0.20%)p99.99(21.83%)d99.99(77.98%)	0.000136629	2.243069307 Hartree
44	RY(4)O3 s(75.35%)p0.14(10.20%)d0.19(14.45%)	0.000098158	1.941913104 Hartree
45	RY(5)O3 s(0.01%)p1.00(78.14%)d0.28(21.85%)	0.000061559	2.049514067 Hartree
46	RY(6)O3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000051223	2.357994865 Hartree
47	RY(7)O3 s(18.13%)p0.11(2.02%)d4.40(79.85%)	0.000013118	2.638475489 Hartree
48	RY(8)O3 s(36.65%)p1.21(44.26%)d0.52(19.09%)	0.000000086	3.492716002 Hartree
49	RY(9)O3 s(0.00%)p1.00(3.04%)d31.90(96.96%)	0.000000000	2.521344975 Hartree
50	RY(10)O3 s(5.86%)p2.00(11.71%)d14.07(82.43%)	0.000000032	2.724797080 Hartree
51	RY(1)O4 s(0.00%)p1.00(96.49%)d0.04(3.51%)	0.000983199	1.510452623 Hartree
52	RY(2)O4 s(63.85%)p0.50(32.13%)d0.06(4.02%)	0.000780867	2.562019492 Hartree
53	RY(3)O4 s(0.20%)p99.99(21.83%)d99.99(77.98%)	0.000136629	2.243069307 Hartree
54	RY(4)O4 s(75.35%)p0.14(10.20%)d0.19(14.45%)	0.000098158	1.941913104 Hartree
55	RY(5)O4 s(0.00%)p1.00(0.57%)d99.99(99.43%)	0.000067970	2.352961722 Hartree
56	RY(6)O4 s(0.01%)p1.00(78.14%)d0.28(21.85%)	0.000061559	2.049514067 Hartree
57	RY(7)O4 s(18.13%)p0.11(2.02%)d4.40(79.85%)	0.000013118	2.638475490 Hartree
58	RY(8)O4 s(36.65%)p1.21(44.26%)d0.52(19.09%)	0.000000086	3.492715999 Hartree
59	RY(9)O4 s(0.00%)p1.00(3.04%)d31.90(96.96%)	0.000000000	2.521344975 Hartree
60	RY(10)O4 s(5.86%)p2.00(11.71%)d14.07(82.43%)	0.000000032	2.724797082 Hartree

Display Range		- / 60
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	2712	1.999998388	-9.786843856 Hartree
2	CR(1)O2	2713	1.999999300	-18.566095536 Hartree
3	CR(1)O3	2714	1.999999301	-18.566095542 Hartree
4	CR(1)O4	2715	1.999999301	-18.566095542 Hartree
5	LP(1)O2	2716	1.979686249	-0.056590478 Hartree
6	LP(2)O2	2717	1.917809511	0.283863541 Hartree
7	LP(1)O3	2718	1.979692522	-0.056694424 Hartree
8	LP(2)O3	2719	1.917901265	0.283802919 Hartree
9	LP(1)O4	2720	1.979692522	-0.056694424 Hartree
10	LP(2)O4	2721	1.917901265	0.283802919 Hartree
11	BD(1)C1-O2	2722, 2723	1.999134807	-0.269875840 Hartree
12	BD(1)C1-O3	2724, 2725	1.999144801	-0.269757298 Hartree
13	BD(2)C1-O3	2726, 2727	1.999058560	0.191281386 Hartree
14	BD(1)C1-O4	2728, 2729	1.999144801	-0.269757298 Hartree
15	BD(1)O2-O4	2730, 2731	1.997475163	0.264936819 Hartree
16	BD*(1)O2-O4		1.448563454	0.296566884 Hartree
17	BD*(1)C1-O2		0.078182173	0.998992263 Hartree
18	BD*(1)C1-O3		0.078185754	0.998866927 Hartree
19	BD*(2)C1-O3		0.544091387	0.504593436 Hartree
20	BD*(1)C1-O4		0.078185754	0.998866927 Hartree
21	RY(1)C1	2732	0.032134050	1.233061353 Hartree
22	RY(2)C1	2733	0.032119704	1.232910926 Hartree
23	RY(3)C1	2734	0.005378980	2.609412710 Hartree
24	RY(4)C1	2735	0.002638593	2.960276228 Hartree
25	RY(5)C1	2736	0.002639266	2.960443470 Hartree
26	RY(6)C1	2737	0.002543487	3.129622613 Hartree
27	RY(7)C1	2738	0.002473604	2.618014714 Hartree
28	RY(8)C1	2739	0.000000767	2.105951013 Hartree
29	RY(9)C1	2740	0.000000000	1.052250536 Hartree
30	RY(10)C1	2741	0.000000480	2.887154031 Hartree
31	RY(1)O2	2742	0.000984260	1.510453514 Hartree
32	RY(2)O2	2743	0.000787937	2.558469990 Hartree
33	RY(3)O2	2744	0.000133494	2.313014719 Hartree
34	RY(4)O2	2745	0.000094341	1.938600556 Hartree
35	RY(5)O2	2746	0.000067908	2.352991053 Hartree
36	RY(6)O2	2747	0.000055771	1.981326535 Hartree
37	RY(7)O2	2748	0.000013390	2.651103684 Hartree
38	RY(8)O2	2749	0.000000000	2.520439787 Hartree
39	RY(9)O2	2750	0.000000082	3.483331026 Hartree
40	RY(10)O2	2751	0.000000030	2.731103344 Hartree
41	RY(1)O3	2752	0.000804293	1.504948624 Hartree
42	RY(2)O3	2753	0.000780867	2.562019492 Hartree
43	RY(3)O3	2754	0.000136629	2.243069307 Hartree
44	RY(4)O3	2755	0.000098158	1.941913104 Hartree
45	RY(5)O3	2756	0.000061559	2.049514067 Hartree
46	RY(6)O3	2757	0.000051223	2.357994865 Hartree
47	RY(7)O3	2758	0.000013118	2.638475489 Hartree
48	RY(8)O3	2759	0.000000086	3.492716002 Hartree
49	RY(9)O3	2760	0.000000000	2.521344975 Hartree
50	RY(10)O3	2761	0.000000032	2.724797080 Hartree
51	RY(1)O4	2762	0.000983199	1.510452623 Hartree
52	RY(2)O4	2763	0.000780867	2.562019492 Hartree
53	RY(3)O4	2764	0.000136629	2.243069307 Hartree
54	RY(4)O4	2765	0.000098158	1.941913104 Hartree
55	RY(5)O4	2766	0.000067970	2.352961722 Hartree
56	RY(6)O4	2767	0.000061559	2.049514067 Hartree
57	RY(7)O4	2768	0.000013118	2.638475490 Hartree
58	RY(8)O4	2769	0.000000086	3.492715999 Hartree
59	RY(9)O4	2770	0.000000000	2.521344975 Hartree
60	RY(10)O4	2771	0.000000032	2.724797082 Hartree

NOTHING WILL BE ATTEMPTED IF ALL POSSIBLE OBJECTIONS MUST FIRST BE OVERCOME. -- THE GOLDEN PRINCIPLE, PAUL DICKSON'S "THE OFFICIAL RULES"