WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C2H5ClS
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-937.606698961 Hartree
Dipole Moment	2.0029 Debye
Server	batch (294268)
CPU time	7.7 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.593606
2	S	0.154947
3	C	-0.495255
4	Cl	-0.088236
5	H	0.226131
6	H	0.217453
7	H	0.191484
8	H	0.205520
9	H	0.181562

Molecular Orbitals

Display Range		- / 78
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-101.53631 Hartree
2	-	2	-88.89184 Hartree
3	-	2	-10.27706 Hartree
4	-	2	-10.22140 Hartree
5	-	2	-9.45278 Hartree
6	-	2	-7.95320 Hartree
7	-	2	-7.21677 Hartree
8	-	2	-7.20697 Hartree
9	-	2	-7.20669 Hartree
10	-	2	-5.91850 Hartree
11	-	2	-5.91459 Hartree
12	-	2	-5.90761 Hartree
13	-	2	-0.86110 Hartree
14	-	2	-0.78929 Hartree
15	-	2	-0.70238 Hartree
16	-	2	-0.60828 Hartree
17	-	2	-0.48099 Hartree
18	-	2	-0.45307 Hartree
19	-	2	-0.44179 Hartree
20	-	2	-0.41949 Hartree
21	-	2	-0.39580 Hartree
22	-	2	-0.34182 Hartree
23	-	2	-0.30129 Hartree
24	-	2	-0.29709 Hartree
25	-	2	-0.24247 Hartree
26	-	0	-0.00205 Hartree
27	-	0	0.04197 Hartree
28	-	0	0.07455 Hartree
29	-	0	0.08796 Hartree
30	-	0	0.11135 Hartree
31	-	0	0.14058 Hartree
32	-	0	0.15036 Hartree
33	-	0	0.16094 Hartree
34	-	0	0.34163 Hartree
35	-	0	0.36340 Hartree
36	-	0	0.37672 Hartree
37	-	0	0.37801 Hartree
38	-	0	0.41416 Hartree
39	-	0	0.41907 Hartree
40	-	0	0.46012 Hartree
41	-	0	0.48291 Hartree
42	-	0	0.50755 Hartree
43	-	0	0.51763 Hartree
44	-	0	0.55506 Hartree
45	-	0	0.58015 Hartree
46	-	0	0.64108 Hartree
47	-	0	0.69478 Hartree
48	-	0	0.79348 Hartree
49	-	0	0.81674 Hartree
50	-	0	0.84008 Hartree
51	-	0	0.86100 Hartree
52	-	0	0.86495 Hartree
53	-	0	0.86634 Hartree
54	-	0	0.88590 Hartree
55	-	0	0.89224 Hartree
56	-	0	0.90244 Hartree
57	-	0	0.92030 Hartree
58	-	0	0.95651 Hartree
59	-	0	0.96861 Hartree
60	-	0	1.00895 Hartree
61	-	0	1.04259 Hartree
62	-	0	1.08997 Hartree
63	-	0	1.24738 Hartree
64	-	0	1.37794 Hartree
65	-	0	1.66202 Hartree
66	-	0	1.68265 Hartree
67	-	0	1.72855 Hartree
68	-	0	1.74825 Hartree
69	-	0	2.07462 Hartree
70	-	0	2.10926 Hartree
71	-	0	2.18680 Hartree
72	-	0	2.21141 Hartree
73	-	0	2.23553 Hartree
74	-	0	2.24052 Hartree
75	-	0	3.88344 Hartree
76	-	0	4.12631 Hartree
77	-	0	4.18457 Hartree
78	-	0	4.29750 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.83242
2	S	0.26674
3	C	-0.62249
4	Cl	-0.09514
5	H	0.27308
6	H	0.25663
7	H	0.25962
8	H	0.25374
9	H	0.24022

Natural Atomic Orbitals

Display Range		- / 78
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994433	-10.221366188 Hartree
2	C1 Val(2s)	1.199995448	-0.281288154 Hartree
3	C1 Ryd(3s)	0.000923299	1.169038247 Hartree
4	C1 Ryd(4s)	0.000009597	4.108236339 Hartree
5	C1 Val(2p)	1.263641485	-0.127260085 Hartree
6	C1 Ryd(3p)	0.001520716	0.650331822 Hartree
7	C1 Val(2p)	1.099125095	-0.142413411 Hartree
8	C1 Ryd(3p)	0.000937787	0.597107896 Hartree
9	C1 Val(2p)	1.260132657	-0.123126340 Hartree
10	C1 Ryd(3p)	0.000461386	0.607316914 Hartree
11	C1 Ryd(3d)	0.000990571	1.930616994 Hartree
12	C1 Ryd(3d)	0.000931768	1.892370599 Hartree
13	C1 Ryd(3d)	0.000783612	1.756039551 Hartree
14	C1 Ryd(3d)	0.001410328	1.904687069 Hartree
15	C1 Ryd(3d)	0.001560152	2.095549095 Hartree
16	S2 Cor(1s)	1.999999957	-88.289689050 Hartree
17	S2 Cor(2s)	1.999991586	-8.554728160 Hartree
18	S2 Val(3s)	1.686285930	-0.534484064 Hartree
19	S2 Ryd(4s)	0.006842152	0.503634327 Hartree
20	S2 Ryd(5s)	0.000002102	3.929032502 Hartree
21	S2 Cor(2p)	1.999987906	-5.915872618 Hartree
22	S2 Val(3p)	1.117996553	-0.175241326 Hartree
23	S2 Ryd(4p)	0.006178355	0.391159534 Hartree
24	S2 Cor(2p)	1.999990298	-5.914997919 Hartree
25	S2 Val(3p)	1.192713613	-0.179517262 Hartree
26	S2 Ryd(4p)	0.004274665	0.388764518 Hartree
27	S2 Cor(2p)	1.999995033	-5.909718486 Hartree
28	S2 Val(3p)	1.694488185	-0.221363331 Hartree
29	S2 Ryd(4p)	0.005417097	0.388039199 Hartree
30	S2 Ryd(3d)	0.002717937	0.916594249 Hartree
31	S2 Ryd(3d)	0.004386877	0.971715771 Hartree
32	S2 Ryd(3d)	0.002693794	0.897311776 Hartree
33	S2 Ryd(3d)	0.006818597	1.018297166 Hartree
34	S2 Ryd(3d)	0.002475910	0.903523743 Hartree
35	C3 Cor(1s)	1.999994350	-10.277026660 Hartree
36	C3 Val(2s)	1.207653037	-0.340459759 Hartree
37	C3 Ryd(3s)	0.000928944	1.175647623 Hartree
38	C3 Ryd(4s)	0.000022787	4.036324498 Hartree
39	C3 Val(2p)	1.023140683	-0.182991241 Hartree
40	C3 Ryd(3p)	0.002928245	0.636674346 Hartree
41	C3 Val(2p)	1.183588219	-0.162664734 Hartree
42	C3 Ryd(3p)	0.002105184	0.681015051 Hartree
43	C3 Val(2p)	1.191826403	-0.161672804 Hartree
44	C3 Ryd(3p)	0.001811896	0.619698292 Hartree
45	C3 Ryd(3d)	0.001588584	1.810822596 Hartree
46	C3 Ryd(3d)	0.001943631	1.805216412 Hartree
47	C3 Ryd(3d)	0.000854610	1.731826107 Hartree
48	C3 Ryd(3d)	0.002117990	1.914207426 Hartree
49	C3 Ryd(3d)	0.001983910	2.038033748 Hartree
50	Cl4 Cor(1s)	1.999999994	-101.415814297 Hartree
51	Cl4 Cor(2s)	1.999996004	-9.572975814 Hartree
52	Cl4 Val(3s)	1.875859622	-0.723250146 Hartree
53	Cl4 Ryd(4s)	0.002918346	0.563015358 Hartree
54	Cl4 Ryd(5s)	0.000004377	4.243247763 Hartree
55	Cl4 Cor(2p)	1.999993377	-7.212231920 Hartree
56	Cl4 Val(3p)	1.583255461	-0.281858567 Hartree
57	Cl4 Ryd(4p)	0.002956118	0.501972910 Hartree
58	Cl4 Cor(2p)	1.999996235	-7.209947832 Hartree
59	Cl4 Val(3p)	1.744496713	-0.290951997 Hartree
60	Cl4 Ryd(4p)	0.002389768	0.487186900 Hartree
61	Cl4 Cor(2p)	1.999997546	-7.208156036 Hartree
62	Cl4 Val(3p)	1.873651957	-0.298599290 Hartree
63	Cl4 Ryd(4p)	0.001874983	0.485941232 Hartree
64	Cl4 Ryd(3d)	0.002872665	1.031435439 Hartree
65	Cl4 Ryd(3d)	0.001656648	0.973703938 Hartree
66	Cl4 Ryd(3d)	0.001028517	0.943231938 Hartree
67	Cl4 Ryd(3d)	0.001217946	0.948781231 Hartree
68	Cl4 Ryd(3d)	0.000972734	0.928178802 Hartree
69	H5 Val(1s)	0.725324412	0.092106333 Hartree
70	H5 Ryd(2s)	0.001595234	0.587742867 Hartree
71	H6 Val(1s)	0.740301560	0.084176413 Hartree
72	H6 Ryd(2s)	0.003063794	0.599892469 Hartree
73	H7 Val(1s)	0.739754094	0.087924781 Hartree
74	H7 Ryd(2s)	0.000626384	0.620412823 Hartree
75	H8 Val(1s)	0.743967821	0.095291760 Hartree
76	H8 Ryd(2s)	0.002287920	0.640572690 Hartree
77	H9 Val(1s)	0.757848412	0.082126561 Hartree
78	H9 Ryd(2s)	0.001928006	0.630109987 Hartree

Natural Hybrid Orbitals

Display Range		- / 78
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994433	-10.221366188 Hartree
2	CR(1)S2 s(100.00%)	1.999999957	-88.289689050 Hartree
3	CR(2)S2 s(100.00%)	1.999991586	-8.554728160 Hartree
4	CR(3)S2 s(0.00%)p1.00(100.00%)	1.999987906	-5.915872618 Hartree
5	CR(4)S2 s(0.00%)p1.00(100.00%)	1.999990298	-5.914997919 Hartree
6	CR(5)S2 s(0.00%)p1.00(100.00%)	1.999995033	-5.909718486 Hartree
7	CR(1)C3 s(100.00%)	1.999994350	-10.277026660 Hartree
8	CR(1)Cl4 s(100.00%)	1.999999994	-101.415814297 Hartree
9	CR(2)Cl4 s(100.00%)	1.999996004	-9.572975814 Hartree
10	CR(3)Cl4 s(0.00%)p1.00(100.00%)	1.999993377	-7.212231920 Hartree
11	CR(4)Cl4 s(0.00%)p1.00(100.00%)	1.999996235	-7.209947832 Hartree
12	CR(5)Cl4 s(0.00%)p1.00(100.00%)	1.999997546	-7.208156036 Hartree
13	LP(1)S2 s(68.74%)p0.45(31.25%)d0.00(0.02%)	1.984834524	-0.492164240 Hartree
14	LP(2)S2 s(1.79%)p54.70(98.16%)d0.02(0.04%)	1.889211610	-0.245601355 Hartree
15	LP(1)Cl4 s(83.61%)p0.20(16.38%)d0.00(0.01%)	1.996522991	-0.680348206 Hartree
16	LP(2)Cl4 s(0.21%)p99.99(99.77%)d0.08(0.02%)	1.983687330	-0.307599378 Hartree
17	LP(3)Cl4 s(2.22%)p43.98(97.76%)d0.01(0.02%)	1.968439937	-0.316016097 Hartree
18	BD(1)C1(S2) 1s(21.66%)p3.61(78.21%)d0.01(0.14%)	1.052790929	-0.203012204 Hartree
19	BD(1)S2(C1) 2s(14.88%)p5.67(84.42%)d0.05(0.71%)	0.946339602	-0.167908992 Hartree
20	BD(1)C1(H7) 1s(25.34%)p2.94(74.56%)d0.00(0.09%)	1.254555334	-0.151301246 Hartree
21	BD(1)H7(C1) 7s(100.00%)	0.739753910	0.088219708 Hartree
22	BD(1)C1(H8) 1s(26.64%)p2.75(73.28%)d0.00(0.08%)	1.267223347	-0.151737634 Hartree
23	BD(1)H8(C1) 8s(100.00%)	0.743949193	0.098251367 Hartree
24	BD(1)C1(H9) 1s(26.34%)p2.79(73.57%)d0.00(0.09%)	1.253908516	-0.151673987 Hartree
25	BD(1)H9(C1) 9s(100.00%)	0.757833420	0.084741483 Hartree
26	BD(1)S2(C3) 2s(15.03%)p5.60(84.18%)d0.05(0.79%)	0.902141596	-0.160116956 Hartree
27	BD(1)C3(S2) 3s(25.79%)p2.87(74.07%)d0.01(0.14%)	1.121160033	-0.241938607 Hartree
28	BD(1)C3(Cl4) 3s(18.06%)p4.53(81.74%)d0.01(0.20%)	0.930869575	-0.220261784 Hartree
29	BD(1)Cl4(C3) 4s(14.13%)p6.04(85.41%)d0.03(0.46%)	1.140365661	-0.275692799 Hartree
30	BD(1)C3(H5) 3s(27.60%)p2.62(72.30%)d0.00(0.10%)	1.280122718	-0.182698677 Hartree
31	BD(1)H5(C3) 5s(100.00%)	0.725310952	0.094699303 Hartree
32	BD(1)C3(H6) 3s(28.52%)p2.50(71.39%)d0.00(0.09%)	1.279397925	-0.183811645 Hartree
33	BD(1)H6(C3) 6s(100.00%)	0.740248900	0.089230138 Hartree
34	RY(1)C1 s(31.59%)p1.86(58.71%)d0.31(9.70%)	0.002322778	1.034456592 Hartree
35	RY(2)C1 s(0.41%)p76.23(31.44%)d99.99(68.15%)	0.001058728	1.438867054 Hartree
36	RY(3)C1 s(1.33%)p65.99(87.90%)d8.08(10.77%)	0.000468404	0.769789815 Hartree
37	RY(4)C1 s(39.92%)p1.04(41.60%)d0.46(18.48%)	0.000072894	1.039831194 Hartree
38	RY(5)C1 s(3.17%)p4.84(15.35%)d25.71(81.48%)	0.000009458	1.761493799 Hartree
39	RY(6)C1 s(18.75%)p1.66(31.13%)d2.67(50.12%)	0.000006162	1.621783197 Hartree
40	RY(7)C1 s(4.86%)p3.30(16.04%)d16.29(79.10%)	0.000004175	1.608348988 Hartree
41	RY(8)C1 s(29.44%)p0.18(5.16%)d2.22(65.40%)	0.000002793	2.329663610 Hartree
42	RY(9)C1 s(59.62%)p0.02(1.29%)d0.66(39.09%)	0.000000086	2.954113202 Hartree
43	RY(10)C1 s(10.94%)p1.08(11.76%)d7.07(77.31%)	0.000000299	2.136584156 Hartree
44	RY(1)S2 s(11.30%)p5.25(59.33%)d2.60(29.38%)	0.004282001	0.487121555 Hartree
45	RY(2)S2 s(15.44%)p2.00(30.88%)d3.48(53.68%)	0.003787220	0.605445072 Hartree
46	RY(3)S2 s(5.21%)p1.51(7.84%)d16.69(86.95%)	0.001202082	0.822812700 Hartree
47	RY(4)S2 s(3.77%)p2.35(8.85%)d23.19(87.38%)	0.000759971	1.002668592 Hartree
48	RY(5)S2 s(36.46%)p1.14(41.66%)d0.60(21.87%)	0.000447024	0.560413130 Hartree
49	RY(6)S2 s(1.40%)p60.69(84.83%)d9.85(13.77%)	0.000213369	0.486600916 Hartree
50	RY(7)S2 s(6.69%)p3.15(21.07%)d10.81(72.24%)	0.000046742	0.837933822 Hartree
51	RY(8)S2 s(4.04%)p3.23(13.04%)d20.53(82.92%)	0.000023484	0.948355049 Hartree
52	RY(9)S2 s(17.96%)p1.90(34.14%)d2.67(47.89%)	0.000002440	0.673964213 Hartree
53	RY(10)S2 s(97.29%)p0.00(0.34%)d0.02(2.37%)	0.000000100	3.837943296 Hartree
54	RY(1)C3 s(0.37%)p99.99(73.08%)d72.16(26.55%)	0.003535122	0.855560449 Hartree
55	RY(2)C3 s(7.19%)p9.34(67.11%)d3.58(25.71%)	0.003095119	0.939175356 Hartree
56	RY(3)C3 s(11.71%)p5.25(61.52%)d2.29(26.78%)	0.002249767	1.005279344 Hartree
57	RY(4)C3 s(32.43%)p0.29(9.45%)d1.79(58.12%)	0.001207064	1.562524653 Hartree
58	RY(5)C3 s(0.72%)p18.44(13.19%)d99.99(86.09%)	0.000614826	1.748716942 Hartree
59	RY(6)C3 s(3.04%)p10.98(33.35%)d20.95(63.61%)	0.000207857	1.557709260 Hartree
60	RY(7)C3 s(10.76%)p2.60(27.98%)d5.69(61.26%)	0.000025191	1.621432843 Hartree
61	RY(8)C3 s(38.40%)p0.27(10.42%)d1.33(51.18%)	0.000006632	1.768878377 Hartree
62	RY(9)C3 s(20.40%)p0.04(0.91%)d3.86(78.68%)	0.000002186	2.218274537 Hartree
63	RY(10)C3 s(75.02%)p0.05(3.49%)d0.29(21.49%)	0.000000104	3.152836515 Hartree
64	RY(1)Cl4 s(21.56%)p2.36(50.78%)d1.28(27.66%)	0.002691924	0.586618782 Hartree
65	RY(2)Cl4 s(0.05%)p99.99(56.55%)d99.99(43.41%)	0.001965538	0.629434241 Hartree
66	RY(3)Cl4 s(12.74%)p4.76(60.61%)d2.09(26.66%)	0.001394076	0.541328533 Hartree
67	RY(4)Cl4 s(15.39%)p1.67(25.75%)d3.82(58.86%)	0.000044802	0.831961595 Hartree
68	RY(5)Cl4 s(0.36%)p48.98(17.57%)d99.99(82.08%)	0.000023826	0.929687714 Hartree
69	RY(6)Cl4 s(9.16%)p1.56(14.29%)d8.36(76.55%)	0.000015532	1.026729885 Hartree
70	RY(7)Cl4 s(7.99%)p2.51(20.09%)d9.00(71.92%)	0.000003092	0.937701564 Hartree
71	RY(8)Cl4 s(95.61%)p0.01(1.22%)d0.03(3.16%)	0.000000039	4.074959103 Hartree
72	RY(9)Cl4 s(4.27%)p2.80(11.97%)d19.63(83.76%)	0.000000249	0.890758624 Hartree
73	RY(10)Cl4 s(32.70%)p1.28(41.86%)d0.78(25.44%)	0.000000857	0.642511947 Hartree
74	RY(1)H5 s(100.00%)	0.001608694	0.585149898 Hartree
75	RY(1)H6 s(100.00%)	0.003116453	0.594838744 Hartree
76	RY(1)H7 s(100.00%)	0.000626568	0.620117895 Hartree
77	RY(1)H8 s(100.00%)	0.002306548	0.637613083 Hartree
78	RY(1)H9 s(100.00%)	0.001942999	0.627495066 Hartree

Natural Bond Orbitals

Display Range		- / 78
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	887	1.999994433	-10.221366188 Hartree
2	CR(1)S2	888	1.999999957	-88.289689050 Hartree
3	CR(2)S2	889	1.999991586	-8.554728160 Hartree
4	CR(3)S2	890	1.999987906	-5.915872618 Hartree
5	CR(4)S2	891	1.999990298	-5.914997919 Hartree
6	CR(5)S2	892	1.999995033	-5.909718486 Hartree
7	CR(1)C3	893	1.999994350	-10.277026660 Hartree
8	CR(1)Cl4	894	1.999999994	-101.415814297 Hartree
9	CR(2)Cl4	895	1.999996004	-9.572975814 Hartree
10	CR(3)Cl4	896	1.999993377	-7.212231920 Hartree
11	CR(4)Cl4	897	1.999996235	-7.209947832 Hartree
12	CR(5)Cl4	898	1.999997546	-7.208156036 Hartree
13	LP(1)S2	899	1.984834524	-0.492164240 Hartree
14	LP(2)S2	900	1.889211610	-0.245601355 Hartree
15	LP(1)Cl4	901	1.996522991	-0.680348206 Hartree
16	LP(2)Cl4	902	1.983687330	-0.307599378 Hartree
17	LP(3)Cl4	903	1.968439937	-0.316016097 Hartree
18	BD(1)C1-S2	904, 905	1.990112982	-0.523767715 Hartree
19	BD(1)C1-H7	906, 907	1.990163933	-0.503705619 Hartree
20	BD(1)C1-H8	908, 909	1.995919405	-0.501356519 Hartree
21	BD(1)C1-H9	910, 911	1.996629970	-0.504144095 Hartree
22	BD(1)S2-C3	912, 913	1.989101947	-0.555894324 Hartree
23	BD(1)C3-Cl4	914, 915	1.994979077	-0.572845958 Hartree
24	BD(1)C3-H5	916, 917	1.990157614	-0.534038009 Hartree
25	BD(1)C3-H6	918, 919	1.994677320	-0.535025351 Hartree
26	BD*(1)C1-S2		0.009017548	0.152846519 Hartree
27	BD*(1)C1-H7		0.004145311	0.440624081 Hartree
28	BD*(1)C1-H8		0.015253135	0.447870253 Hartree
29	BD*(1)C1-H9		0.015111965	0.437211590 Hartree
30	BD*(1)S2-C3		0.034199682	0.153838762 Hartree
31	BD*(1)C3-Cl4		0.076256159	0.076891375 Hartree
32	BD*(1)C3-H5		0.015276055	0.446038635 Hartree
33	BD*(1)C3-H6		0.024969506	0.440443844 Hartree
34	RY(1)C1	920	0.002322778	1.034456592 Hartree
35	RY(2)C1	921	0.001058728	1.438867054 Hartree
36	RY(3)C1	922	0.000468404	0.769789815 Hartree
37	RY(4)C1	923	0.000072894	1.039831194 Hartree
38	RY(5)C1	924	0.000009458	1.761493799 Hartree
39	RY(6)C1	925	0.000006162	1.621783197 Hartree
40	RY(7)C1	926	0.000004175	1.608348988 Hartree
41	RY(8)C1	927	0.000002793	2.329663610 Hartree
42	RY(9)C1	928	0.000000086	2.954113202 Hartree
43	RY(10)C1	929	0.000000299	2.136584156 Hartree
44	RY(1)S2	930	0.004282001	0.487121555 Hartree
45	RY(2)S2	931	0.003787220	0.605445072 Hartree
46	RY(3)S2	932	0.001202082	0.822812700 Hartree
47	RY(4)S2	933	0.000759971	1.002668592 Hartree
48	RY(5)S2	934	0.000447024	0.560413130 Hartree
49	RY(6)S2	935	0.000213369	0.486600916 Hartree
50	RY(7)S2	936	0.000046742	0.837933822 Hartree
51	RY(8)S2	937	0.000023484	0.948355049 Hartree
52	RY(9)S2	938	0.000002440	0.673964213 Hartree
53	RY(10)S2	939	0.000000100	3.837943296 Hartree
54	RY(1)C3	940	0.003535122	0.855560449 Hartree
55	RY(2)C3	941	0.003095119	0.939175356 Hartree
56	RY(3)C3	942	0.002249767	1.005279344 Hartree
57	RY(4)C3	943	0.001207064	1.562524653 Hartree
58	RY(5)C3	944	0.000614826	1.748716942 Hartree
59	RY(6)C3	945	0.000207857	1.557709260 Hartree
60	RY(7)C3	946	0.000025191	1.621432843 Hartree
61	RY(8)C3	947	0.000006632	1.768878377 Hartree
62	RY(9)C3	948	0.000002186	2.218274537 Hartree
63	RY(10)C3	949	0.000000104	3.152836515 Hartree
64	RY(1)Cl4	950	0.002691924	0.586618782 Hartree
65	RY(2)Cl4	951	0.001965538	0.629434241 Hartree
66	RY(3)Cl4	952	0.001394076	0.541328533 Hartree
67	RY(4)Cl4	953	0.000044802	0.831961595 Hartree
68	RY(5)Cl4	954	0.000023826	0.929687714 Hartree
69	RY(6)Cl4	955	0.000015532	1.026729885 Hartree
70	RY(7)Cl4	956	0.000003092	0.937701564 Hartree
71	RY(8)Cl4	957	0.000000039	4.074959103 Hartree
72	RY(9)Cl4	958	0.000000249	0.890758624 Hartree
73	RY(10)Cl4	959	0.000000857	0.642511947 Hartree
74	RY(1)H5	960	0.001608694	0.585149898 Hartree
75	RY(1)H6	961	0.003116453	0.594838744 Hartree
76	RY(1)H7	962	0.000626568	0.620117895 Hartree
77	RY(1)H8	963	0.002306548	0.637613083 Hartree
78	RY(1)H9	964	0.001942999	0.627495066 Hartree

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