WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C2H4Cl2S
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-1397.19236405 Hartree
Dipole Moment	2.2024 Debye
Server	batch (294278)
CPU time	9.2 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.505583
2	S	0.211113
3	C	-0.516457
4	Cl	-0.073088
5	H	0.235230
6	H	0.221883
7	Cl	-0.034467
8	H	0.242344
9	H	0.219025

Molecular Orbitals

Display Range		- / 95
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-101.55614 Hartree
2	-	2	-101.54884 Hartree
3	-	2	-88.90882 Hartree
4	-	2	-10.29124 Hartree
5	-	2	-10.28854 Hartree
6	-	2	-9.47253 Hartree
7	-	2	-9.46534 Hartree
8	-	2	-7.97030 Hartree
9	-	2	-7.23698 Hartree
10	-	2	-7.22943 Hartree
11	-	2	-7.22653 Hartree
12	-	2	-7.22613 Hartree
13	-	2	-7.21948 Hartree
14	-	2	-7.21918 Hartree
15	-	2	-5.93569 Hartree
16	-	2	-5.93186 Hartree
17	-	2	-5.92430 Hartree
18	-	2	-0.88790 Hartree
19	-	2	-0.86556 Hartree
20	-	2	-0.78377 Hartree
21	-	2	-0.69426 Hartree
22	-	2	-0.62231 Hartree
23	-	2	-0.49582 Hartree
24	-	2	-0.48499 Hartree
25	-	2	-0.46957 Hartree
26	-	2	-0.43950 Hartree
27	-	2	-0.41844 Hartree
28	-	2	-0.36978 Hartree
29	-	2	-0.32113 Hartree
30	-	2	-0.31556 Hartree
31	-	2	-0.31005 Hartree
32	-	2	-0.30705 Hartree
33	-	2	-0.25880 Hartree
34	-	0	-0.01735 Hartree
35	-	0	-0.00028 Hartree
36	-	0	0.02296 Hartree
37	-	0	0.06597 Hartree
38	-	0	0.08088 Hartree
39	-	0	0.10778 Hartree
40	-	0	0.12289 Hartree
41	-	0	0.14178 Hartree
42	-	0	0.31911 Hartree
43	-	0	0.34001 Hartree
44	-	0	0.35397 Hartree
45	-	0	0.36103 Hartree
46	-	0	0.38236 Hartree
47	-	0	0.40368 Hartree
48	-	0	0.40929 Hartree
49	-	0	0.43328 Hartree
50	-	0	0.45664 Hartree
51	-	0	0.46429 Hartree
52	-	0	0.47248 Hartree
53	-	0	0.49276 Hartree
54	-	0	0.50041 Hartree
55	-	0	0.52258 Hartree
56	-	0	0.54501 Hartree
57	-	0	0.58767 Hartree
58	-	0	0.63643 Hartree
59	-	0	0.71400 Hartree
60	-	0	0.75803 Hartree
61	-	0	0.78110 Hartree
62	-	0	0.80563 Hartree
63	-	0	0.82310 Hartree
64	-	0	0.84675 Hartree
65	-	0	0.84713 Hartree
66	-	0	0.86366 Hartree
67	-	0	0.87442 Hartree
68	-	0	0.87718 Hartree
69	-	0	0.89332 Hartree
70	-	0	0.89444 Hartree
71	-	0	0.93023 Hartree
72	-	0	0.94448 Hartree
73	-	0	0.96361 Hartree
74	-	0	0.98156 Hartree
75	-	0	1.03371 Hartree
76	-	0	1.04712 Hartree
77	-	0	1.08187 Hartree
78	-	0	1.09665 Hartree
79	-	0	1.31649 Hartree
80	-	0	1.37674 Hartree
81	-	0	1.66405 Hartree
82	-	0	1.68232 Hartree
83	-	0	1.71723 Hartree
84	-	0	1.75170 Hartree
85	-	0	2.04662 Hartree
86	-	0	2.09097 Hartree
87	-	0	2.14583 Hartree
88	-	0	2.16737 Hartree
89	-	0	2.19207 Hartree
90	-	0	2.22895 Hartree
91	-	0	3.85979 Hartree
92	-	0	4.09822 Hartree
93	-	0	4.12017 Hartree
94	-	0	4.28495 Hartree
95	-	0	4.29268 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.60504
2	S	0.29095
3	C	-0.63125
4	Cl	-0.08238
5	H	0.27953
6	H	0.25914
7	Cl	-0.03390
8	H	0.26796
9	H	0.25498

Natural Atomic Orbitals

Display Range		- / 95
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994192	-10.288506615 Hartree
2	C1 Val(2s)	1.211160078	-0.355058039 Hartree
3	C1 Ryd(3s)	0.001357301	1.214058479 Hartree
4	C1 Ryd(4s)	0.000023205	3.987549424 Hartree
5	C1 Val(2p)	0.944397180	-0.191261166 Hartree
6	C1 Ryd(3p)	0.003071295	0.668458425 Hartree
7	C1 Val(2p)	1.189511235	-0.180816821 Hartree
8	C1 Ryd(3p)	0.001950053	0.608101298 Hartree
9	C1 Val(2p)	1.243413474	-0.167788887 Hartree
10	C1 Ryd(3p)	0.001515518	0.621489280 Hartree
11	C1 Ryd(3d)	0.001799369	1.836233640 Hartree
12	C1 Ryd(3d)	0.001457326	1.703426182 Hartree
13	C1 Ryd(3d)	0.001165704	1.787578267 Hartree
14	C1 Ryd(3d)	0.002172377	1.845498693 Hartree
15	C1 Ryd(3d)	0.002048196	2.065241679 Hartree
16	S2 Cor(1s)	1.999999959	-88.307346625 Hartree
17	S2 Cor(2s)	1.999991316	-8.571140325 Hartree
18	S2 Val(3s)	1.699351785	-0.553150787 Hartree
19	S2 Ryd(4s)	0.007146853	0.498675412 Hartree
20	S2 Ryd(5s)	0.000004602	3.910546082 Hartree
21	S2 Cor(2p)	1.999984012	-5.934594805 Hartree
22	S2 Val(3p)	0.930254438	-0.174789935 Hartree
23	S2 Ryd(4p)	0.007823898	0.403521536 Hartree
24	S2 Cor(2p)	1.999991639	-5.930429335 Hartree
25	S2 Val(3p)	1.356193889	-0.214378797 Hartree
26	S2 Ryd(4p)	0.003681423	0.377131501 Hartree
27	S2 Cor(2p)	1.999994584	-5.926714653 Hartree
28	S2 Val(3p)	1.680090874	-0.235689714 Hartree
29	S2 Ryd(4p)	0.005300842	0.377380789 Hartree
30	S2 Ryd(3d)	0.004584999	0.939506094 Hartree
31	S2 Ryd(3d)	0.004343011	0.941321335 Hartree
32	S2 Ryd(3d)	0.003316367	0.912824559 Hartree
33	S2 Ryd(3d)	0.004699034	0.955261410 Hartree
34	S2 Ryd(3d)	0.002299547	0.883601388 Hartree
35	C3 Cor(1s)	1.999994265	-10.291207655 Hartree
36	C3 Val(2s)	1.207991362	-0.355317238 Hartree
37	C3 Ryd(3s)	0.001015775	1.173722726 Hartree
38	C3 Ryd(4s)	0.000023578	4.016972481 Hartree
39	C3 Val(2p)	1.102194132	-0.193917094 Hartree
40	C3 Ryd(3p)	0.002894309	0.637637713 Hartree
41	C3 Val(2p)	1.091349536	-0.183457343 Hartree
42	C3 Ryd(3p)	0.002634188	0.656048071 Hartree
43	C3 Val(2p)	1.212730510	-0.174392504 Hartree
44	C3 Ryd(3p)	0.001881104	0.614604292 Hartree
45	C3 Ryd(3d)	0.002153113	1.914413184 Hartree
46	C3 Ryd(3d)	0.001535038	1.751948982 Hartree
47	C3 Ryd(3d)	0.001116366	1.710117246 Hartree
48	C3 Ryd(3d)	0.001669698	1.786246052 Hartree
49	C3 Ryd(3d)	0.002065209	2.068266157 Hartree
50	Cl4 Cor(1s)	1.999999994	-101.430680756 Hartree
51	Cl4 Cor(2s)	1.999995938	-9.583197963 Hartree
52	Cl4 Val(3s)	1.874465734	-0.734555481 Hartree
53	Cl4 Ryd(4s)	0.002970435	0.553642332 Hartree
54	Cl4 Ryd(5s)	0.000004369	4.232092112 Hartree
55	Cl4 Cor(2p)	1.999994604	-7.222029725 Hartree
56	Cl4 Val(3p)	1.781474681	-0.306887088 Hartree
57	Cl4 Ryd(4p)	0.002310328	0.502266786 Hartree
58	Cl4 Cor(2p)	1.999994580	-7.225499847 Hartree
59	Cl4 Val(3p)	1.522779277	-0.288129589 Hartree
60	Cl4 Ryd(4p)	0.003153734	0.468580847 Hartree
61	Cl4 Cor(2p)	1.999997571	-7.220470333 Hartree
62	Cl4 Val(3p)	1.885368099	-0.311086927 Hartree
63	Cl4 Ryd(4p)	0.001901959	0.475400296 Hartree
64	Cl4 Ryd(3d)	0.002904222	1.011988753 Hartree
65	Cl4 Ryd(3d)	0.000857223	0.919319694 Hartree
66	Cl4 Ryd(3d)	0.001739171	0.967977971 Hartree
67	Cl4 Ryd(3d)	0.001428588	0.949802437 Hartree
68	Cl4 Ryd(3d)	0.001034854	0.918566106 Hartree
69	H5 Val(1s)	0.718923504	0.082677092 Hartree
70	H5 Ryd(2s)	0.001545787	0.576619281 Hartree
71	H6 Val(1s)	0.737836061	0.071843903 Hartree
72	H6 Ryd(2s)	0.003019532	0.590469630 Hartree
73	Cl7 Cor(1s)	1.999999992	-101.467750412 Hartree
74	Cl7 Cor(2s)	1.999995798	-9.560599819 Hartree
75	Cl7 Val(3s)	1.860766016	-0.734500301 Hartree
76	Cl7 Ryd(4s)	0.002936122	0.569048101 Hartree
77	Cl7 Ryd(5s)	0.000001149	4.230844871 Hartree
78	Cl7 Cor(2p)	1.999991213	-7.236205979 Hartree
79	Cl7 Val(3p)	1.268492243	-0.276223321 Hartree
80	Cl7 Ryd(4p)	0.003635244	0.466461642 Hartree
81	Cl7 Cor(2p)	1.999997449	-7.226364763 Hartree
82	Cl7 Val(3p)	1.967072747	-0.321599440 Hartree
83	Cl7 Ryd(4p)	0.002015355	0.488080930 Hartree
84	Cl7 Cor(2p)	1.999997936	-7.226988323 Hartree
85	Cl7 Val(3p)	1.917882641	-0.317429729 Hartree
86	Cl7 Ryd(4p)	0.002075367	0.473501991 Hartree
87	Cl7 Ryd(3d)	0.001433029	0.928460475 Hartree
88	Cl7 Ryd(3d)	0.002224078	0.975712378 Hartree
89	Cl7 Ryd(3d)	0.000114866	0.875574266 Hartree
90	Cl7 Ryd(3d)	0.003956214	1.051300616 Hartree
91	Cl7 Ryd(3d)	0.001314656	0.922574072 Hartree
92	H8 Val(1s)	0.728640709	0.087886870 Hartree
93	H8 Ryd(2s)	0.003403034	0.599444944 Hartree
94	H9 Val(1s)	0.741995757	0.073102161 Hartree
95	H9 Ryd(2s)	0.003020383	0.593474044 Hartree

Natural Hybrid Orbitals

Display Range		- / 95
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994192	-10.288506615 Hartree
2	CR(1)S2 s(100.00%)	1.999999959	-88.307346625 Hartree
3	CR(2)S2 s(100.00%)	1.999991316	-8.571140325 Hartree
4	CR(3)S2 s(0.00%)p1.00(100.00%)	1.999984012	-5.934594805 Hartree
5	CR(4)S2 s(0.00%)p1.00(100.00%)	1.999991639	-5.930429335 Hartree
6	CR(5)S2 s(0.00%)p1.00(100.00%)	1.999994584	-5.926714653 Hartree
7	CR(1)C3 s(100.00%)	1.999994265	-10.291207655 Hartree
8	CR(1)Cl4 s(100.00%)	1.999999994	-101.430680756 Hartree
9	CR(2)Cl4 s(100.00%)	1.999995938	-9.583197963 Hartree
10	CR(3)Cl4 s(0.00%)p1.00(100.00%)	1.999994604	-7.222029725 Hartree
11	CR(4)Cl4 s(0.00%)p1.00(100.00%)	1.999994580	-7.225499847 Hartree
12	CR(5)Cl4 s(0.00%)p1.00(100.00%)	1.999997571	-7.220470333 Hartree
13	CR(1)Cl7 s(100.00%)	1.999999992	-101.467750412 Hartree
14	CR(2)Cl7 s(100.00%)	1.999995798	-9.560599819 Hartree
15	CR(3)Cl7 s(0.00%)p1.00(100.00%)	1.999991213	-7.236205979 Hartree
16	CR(4)Cl7 s(0.00%)p1.00(100.00%)	1.999997449	-7.226364763 Hartree
17	CR(5)Cl7 s(0.00%)p1.00(100.00%)	1.999997936	-7.226988323 Hartree
18	LP(1)S2 s(70.23%)p0.42(29.75%)d0.00(0.02%)	1.984587562	-0.512495674 Hartree
19	LP(2)S2 s(1.82%)p53.77(98.13%)d0.03(0.05%)	1.892818028	-0.260952855 Hartree
20	LP(1)Cl4 s(83.64%)p0.20(16.35%)d0.00(0.01%)	1.996390698	-0.691978495 Hartree
21	LP(2)Cl4 s(0.22%)p99.99(99.76%)d0.08(0.02%)	1.982543476	-0.319476535 Hartree
22	LP(3)Cl4 s(2.20%)p44.35(97.77%)d0.01(0.02%)	1.967378780	-0.327700439 Hartree
23	LP(1)Cl7 s(84.33%)p0.19(15.66%)d0.00(0.01%)	1.996294842	-0.698709896 Hartree
24	LP(2)Cl7 s(0.01%)p99.99(99.97%)d1.90(0.02%)	1.981216076	-0.321624415 Hartree
25	LP(3)Cl7 s(0.85%)p99.99(99.13%)d0.03(0.03%)	1.963034244	-0.325791566 Hartree
26	BD(1)C1(S2) 1s(23.60%)p3.23(76.27%)d0.01(0.14%)	1.104785086	-0.254240265 Hartree
27	BD(1)S2(C1) 2s(13.73%)p6.23(85.51%)d0.06(0.76%)	0.914521305	-0.183682137 Hartree
28	BD(1)C1(Cl7) 1s(18.94%)p4.27(80.83%)d0.01(0.23%)	0.918025045	-0.231972801 Hartree
29	BD(1)Cl7(C1) 7s(15.01%)p5.63(84.46%)d0.04(0.53%)	1.088095392	-0.286178758 Hartree
30	BD(1)C1(H8) 1s(28.93%)p2.45(70.98%)d0.00(0.09%)	1.292559334	-0.195174753 Hartree
31	BD(1)H8(C1) 8s(100.00%)	0.728581304	0.093328466 Hartree
32	BD(1)C1(H9) 1s(28.51%)p2.50(71.40%)d0.00(0.09%)	1.279340987	-0.195537692 Hartree
33	BD(1)H9(C1) 9s(100.00%)	0.741942411	0.078178676 Hartree
34	BD(1)S2(C3) 2s(14.66%)p5.77(84.54%)d0.05(0.79%)	0.904714300	-0.175729606 Hartree
35	BD(1)C3(S2) 3s(25.38%)p2.93(74.48%)d0.01(0.14%)	1.116608812	-0.257137298 Hartree
36	BD(1)C3(Cl4) 3s(18.43%)p4.41(81.37%)d0.01(0.20%)	0.936566036	-0.235004057 Hartree
37	BD(1)Cl4(C3) 4s(14.11%)p6.05(85.41%)d0.03(0.48%)	1.130038515	-0.286039908 Hartree
38	BD(1)C3(H5) 3s(27.58%)p2.62(72.32%)d0.00(0.09%)	1.285037232	-0.197421480 Hartree
39	BD(1)H5(C3) 5s(100.00%)	0.718909603	0.085327083 Hartree
40	BD(1)C3(H6) 3s(28.57%)p2.50(71.34%)d0.00(0.09%)	1.281692979	-0.198650973 Hartree
41	BD(1)H6(C3) 6s(100.00%)	0.737783657	0.076894221 Hartree
42	RY(1)C1 s(9.48%)p7.09(67.20%)d2.46(23.32%)	0.003273135	0.981285827 Hartree
43	RY(2)C1 s(0.10%)p99.99(78.31%)d99.99(21.60%)	0.002390420	0.894003965 Hartree
44	RY(3)C1 s(0.22%)p99.99(70.15%)d99.99(29.62%)	0.002142521	0.989146261 Hartree
45	RY(4)C1 s(60.37%)p0.13(7.94%)d0.52(31.69%)	0.001318361	1.310491902 Hartree
46	RY(5)C1 s(0.06%)p9.65(0.58%)d99.99(99.36%)	0.000936793	1.626438296 Hartree
47	RY(6)C1 s(21.65%)p1.30(28.21%)d2.32(50.15%)	0.000225066	1.419348065 Hartree
48	RY(7)C1 s(10.65%)p1.42(15.08%)d6.98(74.28%)	0.000034893	1.715390638 Hartree
49	RY(8)C1 s(6.51%)p2.76(18.00%)d11.59(75.48%)	0.000005536	1.767744757 Hartree
50	RY(9)C1 s(13.60%)p1.07(14.52%)d5.28(71.87%)	0.000003437	2.043762788 Hartree
51	RY(10)C1 s(77.38%)p0.01(0.53%)d0.29(22.09%)	0.000001698	3.572023468 Hartree
52	RY(1)S2 s(14.00%)p4.35(60.86%)d1.80(25.14%)	0.004465842	0.459504531 Hartree
53	RY(2)S2 s(26.84%)p1.08(28.91%)d1.65(44.25%)	0.003952616	0.546602877 Hartree
54	RY(3)S2 s(15.54%)p3.79(58.96%)d1.64(25.50%)	0.001628776	0.510252887 Hartree
55	RY(4)S2 s(3.07%)p12.31(37.79%)d19.25(59.13%)	0.000986556	0.823997809 Hartree
56	RY(5)S2 s(0.01%)p99.99(24.41%)d99.99(75.57%)	0.000818854	0.750821896 Hartree
57	RY(6)S2 s(9.09%)p4.29(39.02%)d5.71(51.89%)	0.000402344	0.687925453 Hartree
58	RY(7)S2 s(20.86%)p0.65(13.47%)d3.15(65.67%)	0.000103141	0.898794081 Hartree
59	RY(8)S2 s(4.38%)p4.81(21.08%)d17.00(74.53%)	0.000082434	0.803018825 Hartree
60	RY(9)S2 s(9.39%)p1.81(16.99%)d7.84(73.63%)	0.000009252	0.881342582 Hartree
61	RY(10)S2 s(96.37%)p0.01(0.57%)d0.03(3.07%)	0.000000551	3.792360205 Hartree
62	RY(1)C3 s(0.92%)p78.61(72.54%)d28.75(26.53%)	0.003593569	0.849870274 Hartree
63	RY(2)C3 s(7.40%)p9.38(69.44%)d3.13(23.16%)	0.003164678	0.899641583 Hartree
64	RY(3)C3 s(9.60%)p6.77(65.06%)d2.64(25.33%)	0.002412782	0.968070175 Hartree
65	RY(4)C3 s(35.19%)p0.24(8.28%)d1.61(56.53%)	0.001242181	1.544626656 Hartree
66	RY(5)C3 s(0.50%)p25.09(12.50%)d99.99(87.00%)	0.000623615	1.733497721 Hartree
67	RY(6)C3 s(2.39%)p12.68(30.37%)d28.08(67.23%)	0.000250622	1.567399164 Hartree
68	RY(7)C3 s(32.68%)p1.09(35.66%)d0.97(31.67%)	0.000031097	1.413377000 Hartree
69	RY(8)C3 s(17.28%)p0.19(3.24%)d4.60(79.48%)	0.000026530	1.846438890 Hartree
70	RY(9)C3 s(0.96%)p1.07(1.03%)d99.99(98.00%)	0.000003032	1.762803425 Hartree
71	RY(10)C3 s(93.10%)p0.03(2.37%)d0.05(4.53%)	0.000000753	3.725381644 Hartree
72	RY(1)Cl4 s(19.79%)p2.57(50.94%)d1.48(29.26%)	0.002540399	0.584486883 Hartree
73	RY(2)Cl4 s(0.13%)p99.99(57.89%)d99.99(41.98%)	0.002022967	0.613222142 Hartree
74	RY(3)Cl4 s(16.13%)p3.68(59.31%)d1.52(24.56%)	0.001372419	0.522908029 Hartree
75	RY(4)Cl4 s(15.09%)p1.91(28.86%)d3.71(56.05%)	0.000055392	0.823742327 Hartree
76	RY(5)Cl4 s(0.57%)p29.76(16.99%)d99.99(82.44%)	0.000022031	0.965591183 Hartree
77	RY(6)Cl4 s(10.92%)p1.03(11.22%)d7.13(77.86%)	0.000017290	0.998277516 Hartree
78	RY(7)Cl4 s(2.31%)p9.93(22.95%)d32.32(74.74%)	0.000008233	0.875355618 Hartree
79	RY(8)Cl4 s(35.45%)p1.33(47.00%)d0.49(17.54%)	0.000001879	0.529609579 Hartree
80	RY(9)Cl4 s(2.68%)p1.71(4.59%)d34.65(92.74%)	0.000000528	0.937672932 Hartree
81	RY(10)Cl4 s(96.73%)p0.01(0.95%)d0.02(2.31%)	0.000000066	4.133307420 Hartree
82	RY(1)H5 s(100.00%)	0.001559688	0.573969290 Hartree
83	RY(1)H6 s(100.00%)	0.003071936	0.585419312 Hartree
84	RY(1)Cl7 s(1.27%)p46.54(58.88%)d31.50(39.86%)	0.002511473	0.600923206 Hartree
85	RY(2)Cl7 s(0.05%)p99.99(56.68%)d99.99(43.27%)	0.002298183	0.606909718 Hartree
86	RY(3)Cl7 s(32.00%)p1.42(45.43%)d0.71(22.57%)	0.000346488	0.528417748 Hartree
87	RY(4)Cl7 s(0.03%)p99.99(15.83%)d99.99(84.14%)	0.000068325	0.837313540 Hartree
88	RY(5)Cl7 s(16.04%)p0.08(1.29%)d5.16(82.68%)	0.000041517	1.115289767 Hartree
89	RY(6)Cl7 s(32.92%)p0.89(29.34%)d1.15(37.75%)	0.000007694	0.692974688 Hartree
90	RY(7)Cl7 s(13.48%)p2.07(27.86%)d4.35(58.66%)	0.000003349	0.792340260 Hartree
91	RY(8)Cl7 s(12.07%)p2.17(26.23%)d5.11(61.70%)	0.000000557	1.108775096 Hartree
92	RY(9)Cl7 s(2.90%)p11.76(34.16%)d21.67(62.93%)	0.000001417	0.833385093 Hartree
93	RY(10)Cl7 s(89.05%)p0.06(5.09%)d0.07(5.86%)	0.000000171	3.847782071 Hartree
94	RY(1)H8 s(100.00%)	0.003462440	0.594003348 Hartree
95	RY(1)H9 s(100.00%)	0.003073729	0.588397528 Hartree

Natural Bond Orbitals

Display Range		- / 95
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	965	1.999994192	-10.288506615 Hartree
2	CR(1)S2	966	1.999999959	-88.307346625 Hartree
3	CR(2)S2	967	1.999991316	-8.571140325 Hartree
4	CR(3)S2	968	1.999984012	-5.934594805 Hartree
5	CR(4)S2	969	1.999991639	-5.930429335 Hartree
6	CR(5)S2	970	1.999994584	-5.926714653 Hartree
7	CR(1)C3	971	1.999994265	-10.291207655 Hartree
8	CR(1)Cl4	972	1.999999994	-101.430680756 Hartree
9	CR(2)Cl4	973	1.999995938	-9.583197963 Hartree
10	CR(3)Cl4	974	1.999994604	-7.222029725 Hartree
11	CR(4)Cl4	975	1.999994580	-7.225499847 Hartree
12	CR(5)Cl4	976	1.999997571	-7.220470333 Hartree
13	CR(1)Cl7	977	1.999999992	-101.467750412 Hartree
14	CR(2)Cl7	978	1.999995798	-9.560599819 Hartree
15	CR(3)Cl7	979	1.999991213	-7.236205979 Hartree
16	CR(4)Cl7	980	1.999997449	-7.226364763 Hartree
17	CR(5)Cl7	981	1.999997936	-7.226988323 Hartree
18	LP(1)S2	982	1.984587562	-0.512495674 Hartree
19	LP(2)S2	983	1.892818028	-0.260952855 Hartree
20	LP(1)Cl4	984	1.996390698	-0.691978495 Hartree
21	LP(2)Cl4	985	1.982543476	-0.319476535 Hartree
22	LP(3)Cl4	986	1.967378780	-0.327700439 Hartree
23	LP(1)Cl7	987	1.996294842	-0.698709896 Hartree
24	LP(2)Cl7	988	1.981216076	-0.321624415 Hartree
25	LP(3)Cl7	989	1.963034244	-0.325791566 Hartree
26	BD(1)C1-S2	990, 991	1.988246392	-0.554034706 Hartree
27	BD(1)C1-Cl7	992, 993	1.992805158	-0.606806970 Hartree
28	BD(1)C1-H8	994, 995	1.995471441	-0.543343227 Hartree
29	BD(1)C1-H9	996, 997	1.995754589	-0.546288808 Hartree
30	BD(1)S2-C3	998, 999	1.983308238	-0.568520716 Hartree
31	BD(1)C3-Cl4	1000, 1001	1.994948140	-0.588684497 Hartree
32	BD(1)C3-H5	1002, 1003	1.988591143	-0.546769162 Hartree
33	BD(1)C3-H6	1004, 1005	1.994236122	-0.548874078 Hartree
34	BD*(1)C1-S2		0.031059999	0.116112304 Hartree
35	BD*(1)C1-Cl7		0.013315279	0.088655411 Hartree
36	BD*(1)C1-H8		0.025669196	0.441496940 Hartree
37	BD*(1)C1-H9		0.025528809	0.428929792 Hartree
38	BD*(1)S2-C3		0.038014874	0.135653812 Hartree
39	BD*(1)C3-Cl4		0.071656411	0.067640532 Hartree
40	BD*(1)C3-H5		0.015355692	0.434674765 Hartree
41	BD*(1)C3-H6		0.025240514	0.427117326 Hartree
42	RY(1)C1	1006	0.003273135	0.981285827 Hartree
43	RY(2)C1	1007	0.002390420	0.894003965 Hartree
44	RY(3)C1	1008	0.002142521	0.989146261 Hartree
45	RY(4)C1	1009	0.001318361	1.310491902 Hartree
46	RY(5)C1	1010	0.000936793	1.626438296 Hartree
47	RY(6)C1	1011	0.000225066	1.419348065 Hartree
48	RY(7)C1	1012	0.000034893	1.715390638 Hartree
49	RY(8)C1	1013	0.000005536	1.767744757 Hartree
50	RY(9)C1	1014	0.000003437	2.043762788 Hartree
51	RY(10)C1	1015	0.000001698	3.572023468 Hartree
52	RY(1)S2	1016	0.004465842	0.459504531 Hartree
53	RY(2)S2	1017	0.003952616	0.546602877 Hartree
54	RY(3)S2	1018	0.001628776	0.510252887 Hartree
55	RY(4)S2	1019	0.000986556	0.823997809 Hartree
56	RY(5)S2	1020	0.000818854	0.750821896 Hartree
57	RY(6)S2	1021	0.000402344	0.687925453 Hartree
58	RY(7)S2	1022	0.000103141	0.898794081 Hartree
59	RY(8)S2	1023	0.000082434	0.803018825 Hartree
60	RY(9)S2	1024	0.000009252	0.881342582 Hartree
61	RY(10)S2	1025	0.000000551	3.792360205 Hartree
62	RY(1)C3	1026	0.003593569	0.849870274 Hartree
63	RY(2)C3	1027	0.003164678	0.899641583 Hartree
64	RY(3)C3	1028	0.002412782	0.968070175 Hartree
65	RY(4)C3	1029	0.001242181	1.544626656 Hartree
66	RY(5)C3	1030	0.000623615	1.733497721 Hartree
67	RY(6)C3	1031	0.000250622	1.567399164 Hartree
68	RY(7)C3	1032	0.000031097	1.413377000 Hartree
69	RY(8)C3	1033	0.000026530	1.846438890 Hartree
70	RY(9)C3	1034	0.000003032	1.762803425 Hartree
71	RY(10)C3	1035	0.000000753	3.725381644 Hartree
72	RY(1)Cl4	1036	0.002540399	0.584486883 Hartree
73	RY(2)Cl4	1037	0.002022967	0.613222142 Hartree
74	RY(3)Cl4	1038	0.001372419	0.522908029 Hartree
75	RY(4)Cl4	1039	0.000055392	0.823742327 Hartree
76	RY(5)Cl4	1040	0.000022031	0.965591183 Hartree
77	RY(6)Cl4	1041	0.000017290	0.998277516 Hartree
78	RY(7)Cl4	1042	0.000008233	0.875355618 Hartree
79	RY(8)Cl4	1043	0.000001879	0.529609579 Hartree
80	RY(9)Cl4	1044	0.000000528	0.937672932 Hartree
81	RY(10)Cl4	1045	0.000000066	4.133307420 Hartree
82	RY(1)H5	1046	0.001559688	0.573969290 Hartree
83	RY(1)H6	1047	0.003071936	0.585419312 Hartree
84	RY(1)Cl7	1048	0.002511473	0.600923206 Hartree
85	RY(2)Cl7	1049	0.002298183	0.606909718 Hartree
86	RY(3)Cl7	1050	0.000346488	0.528417748 Hartree
87	RY(4)Cl7	1051	0.000068325	0.837313540 Hartree
88	RY(5)Cl7	1052	0.000041517	1.115289767 Hartree
89	RY(6)Cl7	1053	0.000007694	0.692974688 Hartree
90	RY(7)Cl7	1054	0.000003349	0.792340260 Hartree
91	RY(8)Cl7	1055	0.000000557	1.108775096 Hartree
92	RY(9)Cl7	1056	0.000001417	0.833385093 Hartree
93	RY(10)Cl7	1057	0.000000171	3.847782071 Hartree
94	RY(1)H8	1058	0.003462440	0.594003348 Hartree
95	RY(1)H9	1059	0.003073729	0.588397528 Hartree

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