WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	Cl2S
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-1318.55497328 Hartree
Dipole Moment	0.6069 Debye
Server	batch (498892)
CPU time	2.7 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	14.4231061	0.48110303362
b	2.7082968	0.09033905716
c	2.2801432	0.07605739034

Display Range		- / 57
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-101.58534 Hartree
2	B2	2	-101.58534 Hartree
3	A1	2	-88.98297 Hartree
4	B2	2	-9.50245 Hartree
5	A1	2	-9.50243 Hartree
6	A1	2	-8.04163 Hartree
7	B2	2	-7.26736 Hartree
8	A1	2	-7.26735 Hartree
9	B2	2	-7.25662 Hartree
10	A1	2	-7.25661 Hartree
11	A2	2	-7.25502 Hartree
12	B1	2	-7.25501 Hartree
13	B2	2	-6.00844 Hartree
14	A1	2	-6.00509 Hartree
15	B1	2	-5.99188 Hartree
16	A1	2	-0.91854 Hartree
17	B2	2	-0.85601 Hartree
18	A1	2	-0.69321 Hartree
19	B2	2	-0.47863 Hartree
20	A1	2	-0.43492 Hartree
21	B1	2	-0.40489 Hartree
22	A2	2	-0.35388 Hartree
23	A1	2	-0.35328 Hartree
24	B2	2	-0.34611 Hartree
25	B1	2	-0.26259 Hartree
26	A1	0	-0.11653 Hartree
27	B2	0	-0.09465 Hartree
28	A1	0	0.26592 Hartree
29	B2	0	0.27813 Hartree
30	A1	0	0.31718 Hartree
31	B1	0	0.34116 Hartree
32	B2	0	0.36429 Hartree
33	A1	0	0.38100 Hartree
34	A1	0	0.40674 Hartree
35	B1	0	0.43778 Hartree
36	A2	0	0.44010 Hartree
37	A1	0	0.47321 Hartree
38	B2	0	0.48381 Hartree
39	B2	0	0.56103 Hartree
40	A1	0	0.62512 Hartree
41	A2	0	0.64100 Hartree
42	B1	0	0.66245 Hartree
43	B2	0	0.71030 Hartree
44	A1	0	0.73317 Hartree
45	A2	0	0.83673 Hartree
46	B1	0	0.83760 Hartree
47	B2	0	0.84161 Hartree
48	A1	0	0.84204 Hartree
49	B2	0	0.85727 Hartree
50	A2	0	0.90521 Hartree
51	B1	0	0.91964 Hartree
52	A1	0	0.94913 Hartree
53	A1	0	1.18549 Hartree
54	B2	0	1.23192 Hartree
55	A1	0	3.78151 Hartree
56	A1	0	4.18071 Hartree
57	B2	0	4.20695 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	S	0.25909
2	Cl	-0.12955
3	Cl	-0.12955

Display Range		- / 57
Orbital	Description	Occupancy	Energy	Actions
1	S1 Cor(1S)	1.999999816	-88.503213082 Hartree
2	S1 Cor(2S)	1.999844418	-8.416142543 Hartree
3	S1 Val(3S)	1.863295401	-0.774646863 Hartree
4	S1 Ryd(4S)	0.009558215	0.457749672 Hartree
5	S1 Ryd(5S)	0.000002401	3.776921622 Hartree
6	S1 Cor(2p)	1.999994960	-5.990931272 Hartree
7	S1 Val(3p)	1.990008533	-0.312748429 Hartree
8	S1 Ryd(4p)	0.004287414	0.347039789 Hartree
9	S1 Cor(2p)	1.999978358	-6.006454204 Hartree
10	S1 Val(3p)	0.788765235	-0.281491273 Hartree
11	S1 Ryd(4p)	0.009388969	0.343072322 Hartree
12	S1 Cor(2p)	1.999984319	-6.003778734 Hartree
13	S1 Val(3p)	1.044154986	-0.295367724 Hartree
14	S1 Ryd(4p)	0.001039587	0.343132134 Hartree
15	S1 Ryd(3d)	0.003392489	0.711688619 Hartree
16	S1 Ryd(3d)	0.002526279	0.714397987 Hartree
17	S1 Ryd(3d)	0.013038490	0.827875686 Hartree
18	S1 Ryd(3d)	0.006946010	0.774075179 Hartree
19	S1 Ryd(3d)	0.004701815	0.708948729 Hartree
20	Cl2 Cor(1S)	1.999999922	-100.672230532 Hartree
21	Cl2 Cor(2S)	1.999882974	-10.222586811 Hartree
22	Cl2 Val(3S)	1.927310360	-0.981899512 Hartree
23	Cl2 Ryd(4S)	0.001289746	0.503935416 Hartree
24	Cl2 Ryd(5S)	0.000008716	4.158451510 Hartree
25	Cl2 Cor(2p)	1.999996306	-7.253673245 Hartree
26	Cl2 Val(3p)	1.996028345	-0.352080166 Hartree
27	Cl2 Ryd(4p)	0.000866603	0.455672520 Hartree
28	Cl2 Cor(2p)	1.999978341	-7.261922996 Hartree
29	Cl2 Val(3p)	1.491198446	-0.349335715 Hartree
30	Cl2 Ryd(4p)	0.001630885	0.477034042 Hartree
31	Cl2 Cor(2p)	1.999984914	-7.258651066 Hartree
32	Cl2 Val(3p)	1.698284676	-0.350352464 Hartree
33	Cl2 Ryd(4p)	0.000717386	0.472317462 Hartree
34	Cl2 Ryd(3d)	0.001858497	0.830209610 Hartree
35	Cl2 Ryd(3d)	0.001145410	0.834341263 Hartree
36	Cl2 Ryd(3d)	0.005330837	0.881437081 Hartree
37	Cl2 Ryd(3d)	0.002701251	0.855644636 Hartree
38	Cl2 Ryd(3d)	0.001332538	0.834322701 Hartree
39	Cl3 Cor(1S)	1.999999922	-100.672230532 Hartree
40	Cl3 Cor(2S)	1.999882974	-10.222586811 Hartree
41	Cl3 Val(3S)	1.927310360	-0.981899512 Hartree
42	Cl3 Ryd(4S)	0.001289746	0.503935416 Hartree
43	Cl3 Ryd(5S)	0.000008716	4.158451510 Hartree
44	Cl3 Cor(2p)	1.999996306	-7.253673245 Hartree
45	Cl3 Val(3p)	1.996028345	-0.352080166 Hartree
46	Cl3 Ryd(4p)	0.000866603	0.455672520 Hartree
47	Cl3 Cor(2p)	1.999978341	-7.261922996 Hartree
48	Cl3 Val(3p)	1.491198446	-0.349335715 Hartree
49	Cl3 Ryd(4p)	0.001630885	0.477034042 Hartree
50	Cl3 Cor(2p)	1.999984914	-7.258651066 Hartree
51	Cl3 Val(3p)	1.698284676	-0.350352464 Hartree
52	Cl3 Ryd(4p)	0.000717386	0.472317462 Hartree
53	Cl3 Ryd(3d)	0.001858497	0.830209610 Hartree
54	Cl3 Ryd(3d)	0.001145410	0.834341263 Hartree
55	Cl3 Ryd(3d)	0.005330837	0.881437081 Hartree
56	Cl3 Ryd(3d)	0.002701251	0.855644636 Hartree
57	Cl3 Ryd(3d)	0.001332538	0.834322701 Hartree

Display Range		- / 57
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)S1(Cl2) 1s(6.62%)p13.96(92.37%)d0.15(1.01%)	0.862326290	-0.297103832 Hartree
2	BD(1)Cl2(S1) 2s(8.79%)p10.31(90.61%)d0.07(0.60%)	1.196457584	-0.386623175 Hartree
3	BD(1)S1(Cl3) 1s(6.62%)p13.96(92.37%)d0.15(1.01%)	0.862326290	-0.297103832 Hartree
4	BD(1)Cl3(S1) 3s(8.79%)p10.31(90.61%)d0.07(0.60%)	1.196457584	-0.386623175 Hartree
5	CR(1)S1 s(100.00%)	1.999999816	-88.503215535 Hartree
6	CR(2)S1 s(100.00%)	1.999844553	-8.415979374 Hartree
7	CR(3)S1 s(0.00%)p1.00(100.00%)	1.999994949	-5.990926437 Hartree
8	CR(4)S1 s(0.00%)p1.00(100.00%)	1.999978361	-6.006454014 Hartree
9	CR(5)S1 s(0.00%)p1.00(100.00%)	1.999984293	-6.003776378 Hartree
10	CR(1)Cl2 s(100.00%)	1.999999922	-100.672232189 Hartree
11	CR(2)Cl2 s(100.00%)p0.00(0.00%)	1.999882758	-10.222705194 Hartree
12	CR(3)Cl2 s(0.00%)p1.00(100.00%)	1.999996304	-7.253669808 Hartree
13	CR(4)Cl2 s(0.00%)p1.00(100.00%)	1.999978232	-7.261906142 Hartree
14	CR(5)Cl2 s(0.00%)p1.00(100.00%)	1.999984869	-7.258661029 Hartree
15	CR(1)Cl3 s(100.00%)	1.999999922	-100.672232189 Hartree
16	CR(2)Cl3 s(100.00%)p0.00(0.00%)	1.999882758	-10.222705194 Hartree
17	CR(3)Cl3 s(0.00%)p1.00(100.00%)	1.999996304	-7.253669808 Hartree
18	CR(4)Cl3 s(0.00%)p1.00(100.00%)	1.999978232	-7.261906142 Hartree
19	CR(5)Cl3 s(0.00%)p1.00(100.00%)	1.999984869	-7.258661029 Hartree
20	LP(1)S1 s(87.55%)p0.14(12.45%)d0.00(0.00%)	1.998976574	-0.726213823 Hartree
21	LP(2)S1 s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.994018890	-0.314005113 Hartree
22	LP(1)Cl2 s(89.79%)p0.11(10.21%)d0.00(0.00%)	1.999477592	-0.924527274 Hartree
23	LP(2)Cl2 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.996850386	-0.352399383 Hartree
24	LP(3)Cl2 s(1.40%)p70.15(98.53%)d0.05(0.07%)	1.931065798	-0.363116715 Hartree
25	LP(1)Cl3 s(89.79%)p0.11(10.21%)d0.00(0.00%)	1.999477592	-0.924527274 Hartree
26	LP(2)Cl3 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.996850386	-0.352399383 Hartree
27	LP(3)Cl3 s(1.40%)p70.15(98.53%)d0.05(0.07%)	1.931065798	-0.363116715 Hartree
28	RY*(1)S1 s(22.24%)p0.03(0.72%)d3.47(77.05%)	0.009955536	0.566674311 Hartree
29	RY*(2)S1 s(0.00%)p1.00(40.48%)d1.47(59.52%)	0.006403745	0.519699611 Hartree
30	RY*(3)S1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.003392489	0.711688619 Hartree
31	RY*(4)S1 s(0.00%)p1.00(38.76%)d1.58(61.24%)	0.002800697	0.542864693 Hartree
32	RY*(5)S1 s(0.00%)p1.00(61.02%)d0.64(38.98%)	0.000571632	0.627232704 Hartree
33	RY*(6)S1 s(21.16%)p3.30(69.85%)d0.43(9.00%)	0.000299647	0.457120918 Hartree
34	RY*(7)S1 s(2.41%)p0.80(1.92%)d39.62(95.66%)	0.000028600	0.801458540 Hartree
35	RY*(8)S1 s(98.58%)p0.00(0.01%)d0.01(1.41%)	0.000000270	3.749922127 Hartree
36	RY*(9)S1 s(0.00%)p1.00(61.29%)d0.63(38.71%)	0.000002650	0.519824931 Hartree
37	RY*(10)S1 s(54.84%)p0.53(28.81%)d0.30(16.36%)	0.000002416	0.478419500 Hartree
38	RY*(1)Cl2 s(0.00%)p1.00(18.99%)d4.27(81.01%)	0.003042000	0.724146989 Hartree
39	RY*(2)Cl2 s(53.30%)p0.47(25.13%)d0.40(21.57%)	0.001919170	0.626606449 Hartree
40	RY*(3)Cl2 s(1.60%)p18.71(30.01%)d42.64(68.39%)	0.000738857	0.640537934 Hartree
41	RY*(4)Cl2 s(12.37%)p4.00(49.52%)d3.08(38.10%)	0.000106631	0.720280522 Hartree
42	RY*(5)Cl2 s(13.75%)p1.56(21.39%)d4.72(64.86%)	0.000035338	0.787074293 Hartree
43	RY*(6)Cl2 s(0.00%)p1.00(72.43%)d0.38(27.57%)	0.000000964	0.588978548 Hartree
44	RY*(7)Cl2 s(0.00%)p1.00(8.61%)d10.62(91.39%)	0.000005508	0.807413636 Hartree
45	RY*(8)Cl2 s(21.32%)p3.19(67.91%)d0.51(10.77%)	0.000003520	0.493187545 Hartree
46	RY*(9)Cl2 s(97.56%)p0.02(2.06%)d0.00(0.38%)	0.000000196	4.085476567 Hartree
47	RY*(10)Cl2 s(0.11%)p42.94(4.63%)d99.99(95.26%)	0.000000523	0.822772158 Hartree
48	RY*(1)Cl3 s(0.00%)p1.00(18.99%)d4.27(81.01%)	0.003042000	0.724146989 Hartree
49	RY*(2)Cl3 s(53.30%)p0.47(25.13%)d0.40(21.57%)	0.001919170	0.626606449 Hartree
50	RY*(3)Cl3 s(1.60%)p18.71(30.01%)d42.64(68.39%)	0.000738857	0.640537934 Hartree
51	RY*(4)Cl3 s(12.37%)p4.00(49.52%)d3.08(38.10%)	0.000106631	0.720280522 Hartree
52	RY*(5)Cl3 s(13.75%)p1.56(21.39%)d4.72(64.86%)	0.000035338	0.787074293 Hartree
53	RY*(6)Cl3 s(0.00%)p1.00(72.43%)d0.38(27.57%)	0.000000964	0.588978548 Hartree
54	RY*(7)Cl3 s(0.00%)p1.00(8.61%)d10.62(91.39%)	0.000005508	0.807413636 Hartree
55	RY*(8)Cl3 s(21.32%)p3.19(67.91%)d0.51(10.77%)	0.000003520	0.493187545 Hartree
56	RY*(9)Cl3 s(97.56%)p0.02(2.06%)d0.00(0.38%)	0.000000196	4.085476567 Hartree
57	RY*(10)Cl3 s(0.11%)p42.94(4.63%)d99.99(95.26%)	0.000000523	0.822772158 Hartree

Display Range		- / 57
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)S1-Cl2	586, 587	1.996457756	-0.626399040 Hartree
2	BD(1)S1-Cl3	588, 589	1.996457756	-0.626399040 Hartree
3	CR(1)S1	590	1.999999816	-88.503215535 Hartree
4	CR(2)S1	591	1.999844553	-8.415979374 Hartree
5	CR(3)S1	592	1.999994949	-5.990926437 Hartree
6	CR(4)S1	593	1.999978361	-6.006454014 Hartree
7	CR(5)S1	594	1.999984293	-6.003776378 Hartree
8	CR(1)Cl2	595	1.999999922	-100.672232189 Hartree
9	CR(2)Cl2	596	1.999882757	-10.222705189 Hartree
10	CR(3)Cl2	597	1.999996303	-7.253669804 Hartree
11	CR(4)Cl2	598	1.999978232	-7.261906142 Hartree
12	CR(5)Cl2	599	1.999984869	-7.258661029 Hartree
13	CR(1)Cl3	600	1.999999922	-100.672232189 Hartree
14	CR(2)Cl3	601	1.999882757	-10.222705189 Hartree
15	CR(3)Cl3	602	1.999996303	-7.253669804 Hartree
16	CR(4)Cl3	603	1.999978232	-7.261906142 Hartree
17	CR(5)Cl3	604	1.999984869	-7.258661029 Hartree
18	LP(1)S1	605	1.998976574	-0.726213823 Hartree
19	LP(2)S1	606	1.994018890	-0.314005113 Hartree
20	LP(1)Cl2	607	1.999477592	-0.924527274 Hartree
21	LP(2)Cl2	608	1.996850385	-0.352399383 Hartree
22	LP(3)Cl2	609	1.931065797	-0.363116715 Hartree
23	LP(1)Cl3	610	1.999477592	-0.924527274 Hartree
24	LP(2)Cl3	611	1.996850385	-0.352399383 Hartree
25	LP(3)Cl3	612	1.931065797	-0.363116715 Hartree
26	RY*(1)S1	613	0.009955536	0.566674311 Hartree
27	RY*(2)S1	614	0.006403745	0.519699611 Hartree
28	RY*(3)S1	615	0.003392489	0.711688619 Hartree
29	RY*(4)S1	616	0.002800697	0.542864693 Hartree
30	RY*(5)S1	617	0.000571632	0.627232704 Hartree
31	RY*(6)S1	618	0.000299647	0.457120918 Hartree
32	RY*(7)S1	619	0.000028600	0.801458540 Hartree
33	RY*(8)S1	620	0.000000270	3.749922127 Hartree
34	RY*(9)S1	621	0.000002650	0.519824931 Hartree
35	RY*(10)S1	622	0.000002416	0.478419500 Hartree
36	RY*(1)Cl2	623	0.003042000	0.724146989 Hartree
37	RY*(2)Cl2	624	0.001919170	0.626606449 Hartree
38	RY*(3)Cl2	625	0.000738857	0.640537934 Hartree
39	RY*(4)Cl2	626	0.000106631	0.720280522 Hartree
40	RY*(5)Cl2	627	0.000035338	0.787074293 Hartree
41	RY*(6)Cl2	628	0.000000964	0.588978548 Hartree
42	RY*(7)Cl2	629	0.000005508	0.807413636 Hartree
43	RY*(8)Cl2	630	0.000003520	0.493187545 Hartree
44	RY*(9)Cl2	631	0.000000196	4.085476567 Hartree
45	RY*(10)Cl2	632	0.000000523	0.822772158 Hartree
46	RY*(1)Cl3	633	0.003042000	0.724146989 Hartree
47	RY*(2)Cl3	634	0.001919170	0.626606449 Hartree
48	RY*(3)Cl3	635	0.000738857	0.640537934 Hartree
49	RY*(4)Cl3	636	0.000106631	0.720280522 Hartree
50	RY*(5)Cl3	637	0.000035338	0.787074293 Hartree
51	RY*(6)Cl3	638	0.000000964	0.588978548 Hartree
52	RY*(7)Cl3	639	0.000005508	0.807413636 Hartree
53	RY*(8)Cl3	640	0.000003520	0.493187545 Hartree
54	RY*(9)Cl3	641	0.000000196	4.085476567 Hartree
55	RY*(10)Cl3	642	0.000000523	0.822772158 Hartree
56	BD*(1)S1-Cl2		0.062326117	-0.057327967 Hartree
57	BD*(1)S1-Cl3		0.062326117	-0.057327967 Hartree

THE THINKER DIES, BUT HIS THOUGHTS ARE BEYOND THE REACH OF DESTRUCTION. MEN ARE MORTAL; BUT IDEAS ARE IMMORTAL. -- WALTER LIPPMANN