WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent=Wat
Stoichiometry	C4H9Cl
Symmetry	C3V
Basis	6-31G(d)
RB3LYP Energy	-618.063260878 Hartree
Dipole Moment	3.3377 Debye
Server	batch (526365)
CPU time	87.7 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	4.4931915	0.14987673572
b	2.9262364	0.09760873971
c	2.9262364	0.09760873971

Display Range		- / 97
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-101.52525 Hartree
2	A1	2	-10.26255 Hartree
3	-	2	-10.18488 Hartree
4	-	2	-10.18487 Hartree
5	-	2	-10.18481 Hartree
6	A1	2	-9.44170 Hartree
7	A1	2	-7.20478 Hartree
8	E	2	-7.19629 Hartree
9	E	2	-7.19629 Hartree
10	A1	2	-0.86009 Hartree
11	A1	2	-0.76377 Hartree
12	E	2	-0.69818 Hartree
13	E	2	-0.69815 Hartree
14	A1	2	-0.54992 Hartree
15	A1	2	-0.46680 Hartree
16	E	2	-0.45074 Hartree
17	E	2	-0.45072 Hartree
18	E	2	-0.40024 Hartree
19	E	2	-0.40021 Hartree
20	A2	2	-0.37483 Hartree
21	E	2	-0.35319 Hartree
22	E	2	-0.35319 Hartree
23	A1	2	-0.34601 Hartree
24	E	2	-0.29492 Hartree
25	E	2	-0.29492 Hartree
26	A1	0	0.00959 Hartree
27	A1	0	0.08513 Hartree
28	E	0	0.14632 Hartree
29	E	0	0.14636 Hartree
30	A1	0	0.14839 Hartree
31	E	0	0.15926 Hartree
32	E	0	0.15927 Hartree
33	E	0	0.18936 Hartree
34	E	0	0.18939 Hartree
35	A1	0	0.20564 Hartree
36	A2	0	0.22057 Hartree
37	E	0	0.23350 Hartree
38	E	0	0.23350 Hartree
39	A1	0	0.36879 Hartree
40	A1	0	0.42610 Hartree
41	E	0	0.46771 Hartree
42	E	0	0.46771 Hartree
43	E	0	0.49661 Hartree
44	E	0	0.49664 Hartree
45	E	0	0.54177 Hartree
46	E	0	0.54178 Hartree
47	A1	0	0.55606 Hartree
48	E	0	0.68454 Hartree
49	E	0	0.68455 Hartree
50	A1	0	0.69860 Hartree
51	E	0	0.71965 Hartree
52	E	0	0.71967 Hartree
53	A1	0	0.73544 Hartree
54	A2	0	0.85655 Hartree
55	E	0	0.87919 Hartree
56	E	0	0.87919 Hartree
57	A2	0	0.89022 Hartree
58	E	0	0.90406 Hartree
59	E	0	0.90406 Hartree
60	A1	0	0.91391 Hartree
61	A1	0	0.92085 Hartree
62	E	0	0.93869 Hartree
63	E	0	0.93869 Hartree
64	A1	0	0.94638 Hartree
65	E	0	0.98218 Hartree
66	E	0	0.98221 Hartree
67	E	0	1.05292 Hartree
68	E	0	1.05294 Hartree
69	A1	0	1.17360 Hartree
70	E	0	1.41878 Hartree
71	E	0	1.41881 Hartree
72	E	0	1.44499 Hartree
73	E	0	1.44502 Hartree
74	A1	0	1.63067 Hartree
75	A2	0	1.71295 Hartree
76	E	0	1.83028 Hartree
77	E	0	1.83028 Hartree
78	A1	0	1.89883 Hartree
79	E	0	1.96386 Hartree
80	E	0	1.96387 Hartree
81	E	0	2.07576 Hartree
82	E	0	2.07578 Hartree
83	A1	0	2.10660 Hartree
84	A1	0	2.22546 Hartree
85	E	0	2.23793 Hartree
86	E	0	2.23794 Hartree
87	A2	0	2.25476 Hartree
88	A1	0	2.45349 Hartree
89	E	0	2.48940 Hartree
90	E	0	2.48940 Hartree
91	E	0	2.68219 Hartree
92	E	0	2.68220 Hartree
93	A1	0	4.11620 Hartree
94	E	0	4.28035 Hartree
95	E	0	4.28039 Hartree
96	A1	0	4.29387 Hartree
97	A1	0	4.54898 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	0.02514
2	C	-0.69796
3	H	0.24847
4	H	0.24847
5	H	0.24945
6	C	-0.69796
7	H	0.24847
8	H	0.24945
9	H	0.24847
10	C	-0.69796
11	H	0.24847
12	H	0.24847
13	H	0.24945
14	Cl	-0.17043

Display Range		- / 97
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999993923	-10.262496983 Hartree
2	C1 Val(2s)	0.983349021	-0.205806825 Hartree
3	C1 Ryd(3s)	0.001219585	1.352078308 Hartree
4	C1 Ryd(4s)	0.000041897	4.373417160 Hartree
5	C1 Val(2p)	1.071828877	-0.086468602 Hartree
6	C1 Ryd(3p)	0.004784559	0.744804300 Hartree
7	C1 Val(2p)	1.071828877	-0.086480908 Hartree
8	C1 Ryd(3p)	0.004784559	0.744753083 Hartree
9	C1 Val(2p)	0.826881675	-0.129802329 Hartree
10	C1 Ryd(3p)	0.004543229	0.824470302 Hartree
11	C1 Ryd(3d)	0.000943847	2.186244284 Hartree
12	C1 Ryd(3d)	0.000764655	1.983612064 Hartree
13	C1 Ryd(3d)	0.000764655	1.983604701 Hartree
14	C1 Ryd(3d)	0.000943847	2.186243308 Hartree
15	C1 Ryd(3d)	0.002182784	2.030759378 Hartree
16	C2 Cor(1s)	1.999994517	-10.184777532 Hartree
17	C2 Val(2s)	1.104487239	-0.190467140 Hartree
18	C2 Ryd(3s)	0.000659457	1.320902057 Hartree
19	C2 Ryd(4s)	0.000027972	4.185855075 Hartree
20	C2 Val(2p)	1.260964637	-0.090354133 Hartree
21	C2 Ryd(3p)	0.002769210	0.719245664 Hartree
22	C2 Val(2p)	1.087628342	-0.069673820 Hartree
23	C2 Ryd(3p)	0.001483817	0.576060758 Hartree
24	C2 Val(2p)	1.233353655	-0.090599726 Hartree
25	C2 Ryd(3p)	0.002158663	0.656459929 Hartree
26	C2 Ryd(3d)	0.001063334	2.070007173 Hartree
27	C2 Ryd(3d)	0.000563066	1.929912085 Hartree
28	C2 Ryd(3d)	0.000340630	1.922905637 Hartree
29	C2 Ryd(3d)	0.000873287	2.078824267 Hartree
30	C2 Ryd(3d)	0.001597021	2.178616876 Hartree
31	H3 Val(1s)	0.750580675	0.105524788 Hartree
32	H3 Ryd(2s)	0.000948785	0.668812743 Hartree
33	H4 Val(1s)	0.750580675	0.105524788 Hartree
34	H4 Ryd(2s)	0.000948785	0.668812743 Hartree
35	H5 Val(1s)	0.749668721	0.097539622 Hartree
36	H5 Ryd(2s)	0.000879698	0.675369252 Hartree
37	C6 Cor(1s)	1.999994517	-10.184836631 Hartree
38	C6 Val(2s)	1.104487239	-0.190523715 Hartree
39	C6 Ryd(3s)	0.000659457	1.320855805 Hartree
40	C6 Ryd(4s)	0.000027972	4.185797126 Hartree
41	C6 Val(2p)	1.130962416	-0.074901908 Hartree
42	C6 Ryd(3p)	0.001805165	0.611805100 Hartree
43	C6 Val(2p)	1.217630563	-0.085237175 Hartree
44	C6 Ryd(3p)	0.002447861	0.683412679 Hartree
45	C6 Val(2p)	1.233353655	-0.090664953 Hartree
46	C6 Ryd(3p)	0.002158663	0.656390393 Hartree
47	C6 Ryd(3d)	0.000920799	2.076565942 Hartree
48	C6 Ryd(3d)	0.000396239	1.924595944 Hartree
49	C6 Ryd(3d)	0.000507457	1.928102345 Hartree
50	C6 Ryd(3d)	0.001015822	2.072156629 Hartree
51	C6 Ryd(3d)	0.001597021	2.178555097 Hartree
52	H7 Val(1s)	0.750580675	0.105437088 Hartree
53	H7 Ryd(2s)	0.000948785	0.668743764 Hartree
54	H8 Val(1s)	0.749668721	0.097481983 Hartree
55	H8 Ryd(2s)	0.000879698	0.675315326 Hartree
56	H9 Val(1s)	0.750580675	0.105484723 Hartree
57	H9 Ryd(2s)	0.000948785	0.668784140 Hartree
58	C10 Cor(1s)	1.999994517	-10.184836631 Hartree
59	C10 Val(2s)	1.104487239	-0.190523715 Hartree
60	C10 Ryd(3s)	0.000659457	1.320855805 Hartree
61	C10 Ryd(4s)	0.000027972	4.185797126 Hartree
62	C10 Val(2p)	1.130962416	-0.074901908 Hartree
63	C10 Ryd(3p)	0.001805165	0.611805100 Hartree
64	C10 Val(2p)	1.217630563	-0.085237175 Hartree
65	C10 Ryd(3p)	0.002447861	0.683412679 Hartree
66	C10 Val(2p)	1.233353655	-0.090664953 Hartree
67	C10 Ryd(3p)	0.002158663	0.656390393 Hartree
68	C10 Ryd(3d)	0.000920799	2.076565942 Hartree
69	C10 Ryd(3d)	0.000396239	1.924595944 Hartree
70	C10 Ryd(3d)	0.000507457	1.928102345 Hartree
71	C10 Ryd(3d)	0.001015822	2.072156629 Hartree
72	C10 Ryd(3d)	0.001597021	2.178555097 Hartree
73	H11 Val(1s)	0.750580675	0.105437088 Hartree
74	H11 Ryd(2s)	0.000948785	0.668743764 Hartree
75	H12 Val(1s)	0.750580675	0.105484723 Hartree
76	H12 Ryd(2s)	0.000948785	0.668784140 Hartree
77	H13 Val(1s)	0.749668721	0.097481983 Hartree
78	H13 Ryd(2s)	0.000879698	0.675315326 Hartree
79	Cl14 Cor(1s)	1.999999995	-101.421062414 Hartree
80	Cl14 Cor(2s)	1.999994512	-9.545624284 Hartree
81	Cl14 Val(3s)	1.877115350	-0.716178215 Hartree
82	Cl14 Ryd(4s)	0.001912495	0.579099367 Hartree
83	Cl14 Ryd(5s)	0.000001489	4.270234691 Hartree
84	Cl14 Cor(2p)	1.999996700	-7.196243781 Hartree
85	Cl14 Val(3p)	1.980092892	-0.300827910 Hartree
86	Cl14 Ryd(4p)	0.001115607	0.517761432 Hartree
87	Cl14 Cor(2p)	1.999996700	-7.196244045 Hartree
88	Cl14 Val(3p)	1.980092892	-0.300832654 Hartree
89	Cl14 Ryd(4p)	0.001115607	0.517752302 Hartree
90	Cl14 Cor(2p)	1.999988731	-7.204739828 Hartree
91	Cl14 Val(3p)	1.320471839	-0.256475294 Hartree
92	Cl14 Ryd(4p)	0.002533229	0.500284642 Hartree
93	Cl14 Ryd(3d)	0.000055529	0.907691751 Hartree
94	Cl14 Ryd(3d)	0.000972481	1.006870708 Hartree
95	Cl14 Ryd(3d)	0.000972481	1.006866048 Hartree
96	Cl14 Ryd(3d)	0.000055529	0.907692042 Hartree
97	Cl14 Ryd(3d)	0.003943397	1.183214410 Hartree

Display Range		- / 97
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999993923	-10.262496983 Hartree
2	CR(1)C2 s(100.00%)	1.999994517	-10.184777532 Hartree
3	CR(1)C6 s(100.00%)	1.999994517	-10.184836631 Hartree
4	CR(1)C10 s(100.00%)	1.999994517	-10.184836631 Hartree
5	CR(1)Cl14 s(100.00%)	1.999999995	-101.421062414 Hartree
6	CR(2)Cl14 s(100.00%)	1.999994512	-9.545624284 Hartree
7	CR(3)Cl14 s(0.00%)p1.00(100.00%)	1.999996700	-7.196243781 Hartree
8	CR(4)Cl14 s(0.00%)p1.00(100.00%)	1.999996700	-7.196244045 Hartree
9	CR(5)Cl14 s(0.00%)p1.00(100.00%)	1.999988731	-7.204739828 Hartree
10	LP(1)Cl14 s(85.01%)p0.18(14.99%)d0.00(0.00%)	1.995350971	-0.683001228 Hartree
11	LP(2)Cl14 s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.980542185	-0.300847130 Hartree
12	LP(3)Cl14 s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.980542185	-0.300852001 Hartree
13	BD(1)C1(C2) 1s(29.05%)p2.44(70.90%)d0.00(0.05%)	1.038684499	-0.106204539 Hartree
14	BD(1)C2(C1) 2s(28.50%)p2.51(71.43%)d0.00(0.07%)	0.968407100	-0.069754308 Hartree
15	BD(1)C1(C6) 1s(29.05%)p2.44(70.90%)d0.00(0.05%)	1.038684499	-0.106223347 Hartree
16	BD(1)C6(C1) 6s(28.50%)p2.51(71.43%)d0.00(0.07%)	0.968407100	-0.069809910 Hartree
17	BD(1)C1(C10) 1s(29.05%)p2.44(70.90%)d0.00(0.05%)	1.038684499	-0.106223347 Hartree
18	BD(1)C10(C1) 10s(28.50%)p2.51(71.43%)d0.00(0.07%)	0.968407100	-0.069809910 Hartree
19	BD(1)C1(Cl14) 1s(12.97%)p6.70(86.84%)d0.01(0.19%)	0.841727798	-0.175563909 Hartree
20	BD(1)Cl14(C1) 14s(15.10%)p5.60(84.59%)d0.02(0.32%)	1.209151726	-0.278555777 Hartree
21	BD(1)C2(H3) 2s(24.06%)p3.15(75.85%)d0.00(0.09%)	1.244180973	-0.117229257 Hartree
22	BD(1)H3(C2) 3s(100.00%)	0.750580180	0.106003095 Hartree
23	BD(1)C2(H4) 2s(24.06%)p3.15(75.85%)d0.00(0.09%)	1.244180973	-0.117229257 Hartree
24	BD(1)H4(C2) 4s(100.00%)	0.750580180	0.106003095 Hartree
25	BD(1)C2(H5) 2s(23.34%)p3.28(76.57%)d0.00(0.09%)	1.235144662	-0.119254928 Hartree
26	BD(1)H5(C2) 5s(100.00%)	0.749667720	0.098216117 Hartree
27	BD(1)C6(H7) 6s(24.06%)p3.15(75.85%)d0.00(0.09%)	1.244180973	-0.117296874 Hartree
28	BD(1)H7(C6) 7s(100.00%)	0.750580180	0.105915388 Hartree
29	BD(1)C6(H8) 6s(23.34%)p3.28(76.57%)d0.00(0.09%)	1.235144662	-0.119311053 Hartree
30	BD(1)H8(C6) 8s(100.00%)	0.749667720	0.098158480 Hartree
31	BD(1)C6(H9) 6s(24.06%)p3.15(75.85%)d0.00(0.09%)	1.244180973	-0.117283124 Hartree
32	BD(1)H9(C6) 9s(100.00%)	0.750580180	0.105963025 Hartree
33	BD(1)C10(H11) 10s(24.06%)p3.15(75.85%)d0.00(0.09%)	1.244180973	-0.117296874 Hartree
34	BD(1)H11(C10) 11s(100.00%)	0.750580180	0.105915388 Hartree
35	BD(1)C10(H12) 10s(24.06%)p3.15(75.85%)d0.00(0.09%)	1.244180973	-0.117283124 Hartree
36	BD(1)H12(C10) 12s(100.00%)	0.750580180	0.105963025 Hartree
37	BD(1)C10(H13) 10s(23.34%)p3.28(76.57%)d0.00(0.09%)	1.235144662	-0.119311053 Hartree
38	BD(1)H13(C10) 13s(100.00%)	0.749667720	0.098158480 Hartree
39	RY(1)C1 s(0.00%)p1.00(95.23%)d0.05(4.77%)	0.004908991	0.774669882 Hartree
40	RY(2)C1 s(0.00%)p1.00(95.23%)d0.05(4.77%)	0.004908991	0.774623855 Hartree
41	RY(3)C1 s(7.76%)p10.86(84.24%)d1.03(8.00%)	0.004658862	1.011236165 Hartree
42	RY(4)C1 s(2.78%)p3.75(10.43%)d31.24(86.79%)	0.000684244	1.844699105 Hartree
43	RY(5)C1 s(0.00%)p1.00(0.28%)d99.99(99.72%)	0.000495983	2.104385059 Hartree
44	RY(6)C1 s(0.00%)p1.00(0.28%)d99.99(99.72%)	0.000495983	2.104384808 Hartree
45	RY(7)C1 s(0.00%)p1.00(4.55%)d20.97(95.45%)	0.000448984	2.030753717 Hartree
46	RY(8)C1 s(0.00%)p1.00(4.55%)d20.97(95.45%)	0.000448984	2.030738292 Hartree
47	RY(9)C1 s(98.49%)p0.01(0.81%)d0.01(0.69%)	0.000027827	4.306669138 Hartree
48	RY(10)C1 s(90.85%)p0.05(4.86%)d0.05(4.29%)	0.000001923	1.413483346 Hartree
49	RY(1)C2 s(0.00%)p1.00(92.18%)d0.08(7.82%)	0.002777913	0.862548093 Hartree
50	RY(2)C2 s(0.62%)p99.99(96.12%)d5.23(3.25%)	0.002233158	0.757775037 Hartree
51	RY(3)C2 s(70.74%)p0.35(24.58%)d0.07(4.68%)	0.000791563	1.250417829 Hartree
52	RY(4)C2 s(0.78%)p24.54(19.22%)d99.99(79.99%)	0.000162878	1.799152746 Hartree
53	RY(5)C2 s(26.61%)p2.03(53.97%)d0.73(19.42%)	0.000054491	1.297215458 Hartree
54	RY(6)C2 s(6.58%)p0.26(1.73%)d13.94(91.69%)	0.000013012	2.025405540 Hartree
55	RY(7)C2 s(0.00%)p1.00(6.95%)d13.40(93.05%)	0.000013971	2.010840598 Hartree
56	RY(8)C2 s(1.70%)p0.23(0.39%)d57.64(97.91%)	0.000006798	2.075722881 Hartree
57	RY(9)C2 s(0.00%)p1.00(0.98%)d99.99(99.02%)	0.000002736	1.841312974 Hartree
58	RY(10)C2 s(93.01%)p0.04(4.16%)d0.03(2.84%)	0.000000101	3.700771294 Hartree
59	RY(1)H3 s(100.00%)	0.000949280	0.668334436 Hartree
60	RY(1)H4 s(100.00%)	0.000949280	0.668334436 Hartree
61	RY(1)H5 s(100.00%)	0.000880699	0.674692758 Hartree
62	RY(1)C6 s(0.00%)p1.00(92.18%)d0.08(7.82%)	0.002777913	0.862494457 Hartree
63	RY(2)C6 s(0.62%)p99.99(96.12%)d5.23(3.25%)	0.002233158	0.757707627 Hartree
64	RY(3)C6 s(70.74%)p0.35(24.58%)d0.07(4.68%)	0.000791563	1.250370786 Hartree
65	RY(4)C6 s(0.78%)p24.54(19.22%)d99.99(79.99%)	0.000162878	1.799097391 Hartree
66	RY(5)C6 s(26.61%)p2.03(53.97%)d0.73(19.42%)	0.000054491	1.297174208 Hartree
67	RY(6)C6 s(0.00%)p1.00(6.95%)d13.40(93.05%)	0.000013971	2.010782615 Hartree
68	RY(7)C6 s(6.58%)p0.26(1.73%)d13.94(91.69%)	0.000013012	2.025350373 Hartree
69	RY(8)C6 s(1.70%)p0.23(0.39%)d57.64(97.91%)	0.000006798	2.075667776 Hartree
70	RY(9)C6 s(0.00%)p1.00(0.98%)d99.99(99.02%)	0.000002736	1.841252607 Hartree
71	RY(10)C6 s(93.01%)p0.04(4.16%)d0.03(2.84%)	0.000000101	3.700712430 Hartree
72	RY(1)H7 s(100.00%)	0.000949280	0.668265465 Hartree
73	RY(1)H8 s(100.00%)	0.000880699	0.674638829 Hartree
74	RY(1)H9 s(100.00%)	0.000949280	0.668305838 Hartree
75	RY(1)C10 s(0.00%)p1.00(92.18%)d0.08(7.82%)	0.002777913	0.862494457 Hartree
76	RY(2)C10 s(0.62%)p99.99(96.12%)d5.23(3.25%)	0.002233158	0.757707627 Hartree
77	RY(3)C10 s(70.74%)p0.35(24.58%)d0.07(4.68%)	0.000791563	1.250370786 Hartree
78	RY(4)C10 s(0.78%)p24.54(19.22%)d99.99(79.99%)	0.000162878	1.799097391 Hartree
79	RY(5)C10 s(26.61%)p2.03(53.97%)d0.73(19.42%)	0.000054491	1.297174209 Hartree
80	RY(6)C10 s(0.00%)p1.00(6.95%)d13.40(93.05%)	0.000013971	2.010782615 Hartree
81	RY(7)C10 s(6.58%)p0.26(1.73%)d13.94(91.69%)	0.000013012	2.025350374 Hartree
82	RY(8)C10 s(1.70%)p0.23(0.39%)d57.64(97.91%)	0.000006798	2.075667776 Hartree
83	RY(9)C10 s(0.00%)p1.00(0.98%)d99.99(99.02%)	0.000002736	1.841252607 Hartree
84	RY(10)C10 s(93.01%)p0.04(4.16%)d0.03(2.84%)	0.000000101	3.700712429 Hartree
85	RY(1)H11 s(100.00%)	0.000949280	0.668265465 Hartree
86	RY(1)H12 s(100.00%)	0.000949280	0.668305838 Hartree
87	RY(1)H13 s(100.00%)	0.000880699	0.674638829 Hartree
88	RY(1)Cl14 s(0.00%)p1.00(50.34%)d0.99(49.66%)	0.001652102	0.677146606 Hartree
89	RY(2)Cl14 s(0.00%)p1.00(50.34%)d0.99(49.66%)	0.001652102	0.677140768 Hartree
90	RY(3)Cl14 s(26.68%)p2.09(55.72%)d0.66(17.60%)	0.001427433	0.562181346 Hartree
91	RY(4)Cl14 s(0.00%)p1.00(0.76%)d99.99(99.24%)	0.000041904	0.913951149 Hartree
92	RY(5)Cl14 s(0.00%)p1.00(0.76%)d99.99(99.24%)	0.000041904	0.913949283 Hartree
93	RY(6)Cl14 s(0.75%)p29.75(22.34%)d99.99(76.91%)	0.000039789	1.149112051 Hartree
94	RY(7)Cl14 s(73.11%)p0.30(22.10%)d0.07(4.80%)	0.000007700	0.551165462 Hartree
95	RY(8)Cl14 s(0.00%)p1.00(48.91%)d1.04(51.09%)	0.000000319	0.841245356 Hartree
96	RY(9)Cl14 s(0.00%)p1.00(48.91%)d1.04(51.09%)	0.000000319	0.841239689 Hartree
97	RY(10)Cl14 s(99.36%)p0.00(0.28%)d0.00(0.37%)	0.000000180	4.259277746 Hartree

Display Range		- / 97
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999993923	-10.262496983 Hartree
2	CR(1)C2	2	1.999994517	-10.184777532 Hartree
3	CR(1)C6	3	1.999994517	-10.184836631 Hartree
4	CR(1)C10	4	1.999994517	-10.184836631 Hartree
5	CR(1)Cl14	5	1.999999995	-101.421062414 Hartree
6	CR(2)Cl14	6	1.999994512	-9.545624284 Hartree
7	CR(3)Cl14	7	1.999996700	-7.196243781 Hartree
8	CR(4)Cl14	8	1.999996700	-7.196244045 Hartree
9	CR(5)Cl14	9	1.999988731	-7.204739828 Hartree
10	LP(1)Cl14	10	1.995350971	-0.683001228 Hartree
11	LP(2)Cl14	11	1.980542185	-0.300847130 Hartree
12	LP(3)Cl14	12	1.980542185	-0.300852001 Hartree
13	BD(1)C1-C2	13, 14	1.984583824	-0.544320031 Hartree
14	BD(1)C1-C6	15, 16	1.984583824	-0.544364499 Hartree
15	BD(1)C1-C10	17, 18	1.984583824	-0.544364499 Hartree
16	BD(1)C1-Cl14	19, 20	1.978016674	-0.526680293 Hartree
17	BD(1)C2-H3	21, 22	1.989027835	-0.468653302 Hartree
18	BD(1)C2-H4	23, 24	1.989027835	-0.468653302 Hartree
19	BD(1)C2-H5	25, 26	1.975742931	-0.467872795 Hartree
20	BD(1)C6-H7	27, 28	1.989027835	-0.468734273 Hartree
21	BD(1)C6-H8	29, 30	1.975742931	-0.467927533 Hartree
22	BD(1)C6-H9	31, 32	1.989027835	-0.468698697 Hartree
23	BD(1)C10-H11	33, 34	1.989027835	-0.468734273 Hartree
24	BD(1)C10-H12	35, 36	1.989027835	-0.468698697 Hartree
25	BD(1)C10-H13	37, 38	1.975742931	-0.467927533 Hartree
26	BD*(1)C1-C2		0.022507776	0.368361184 Hartree
27	BD*(1)C1-C6		0.022507776	0.368331243 Hartree
28	BD*(1)C1-C10		0.022507776	0.368331243 Hartree
29	BD*(1)C1-Cl14		0.072862850	0.072560608 Hartree
30	BD*(1)C2-H3		0.005733317	0.457427140 Hartree
31	BD*(1)C2-H4		0.005733317	0.457427140 Hartree
32	BD*(1)C2-H5		0.009069451	0.446833983 Hartree
33	BD*(1)C6-H7		0.005733317	0.457352787 Hartree
34	BD*(1)C6-H8		0.009069451	0.446774960 Hartree
35	BD*(1)C6-H9		0.005733317	0.457378598 Hartree
36	BD*(1)C10-H11		0.005733317	0.457352787 Hartree
37	BD*(1)C10-H12		0.005733317	0.457378598 Hartree
38	BD*(1)C10-H13		0.009069451	0.446774960 Hartree
39	RY(1)C1	39	0.004908991	0.774669882 Hartree
40	RY(2)C1	40	0.004908991	0.774623855 Hartree
41	RY(3)C1	41	0.004658862	1.011236165 Hartree
42	RY(4)C1	42	0.000684244	1.844699105 Hartree
43	RY(5)C1	43	0.000495983	2.104385059 Hartree
44	RY(6)C1	44	0.000495983	2.104384808 Hartree
45	RY(7)C1	45	0.000448984	2.030753717 Hartree
46	RY(8)C1	46	0.000448984	2.030738292 Hartree
47	RY(9)C1	47	0.000027827	4.306669138 Hartree
48	RY(10)C1	48	0.000001923	1.413483346 Hartree
49	RY(1)C2	49	0.002777913	0.862548093 Hartree
50	RY(2)C2	50	0.002233158	0.757775037 Hartree
51	RY(3)C2	51	0.000791563	1.250417829 Hartree
52	RY(4)C2	52	0.000162878	1.799152746 Hartree
53	RY(5)C2	53	0.000054491	1.297215458 Hartree
54	RY(6)C2	54	0.000013012	2.025405540 Hartree
55	RY(7)C2	55	0.000013971	2.010840598 Hartree
56	RY(8)C2	56	0.000006798	2.075722881 Hartree
57	RY(9)C2	57	0.000002736	1.841312974 Hartree
58	RY(10)C2	58	0.000000101	3.700771294 Hartree
59	RY(1)H3	59	0.000949280	0.668334436 Hartree
60	RY(1)H4	60	0.000949280	0.668334436 Hartree
61	RY(1)H5	61	0.000880699	0.674692758 Hartree
62	RY(1)C6	62	0.002777913	0.862494457 Hartree
63	RY(2)C6	63	0.002233158	0.757707627 Hartree
64	RY(3)C6	64	0.000791563	1.250370786 Hartree
65	RY(4)C6	65	0.000162878	1.799097391 Hartree
66	RY(5)C6	66	0.000054491	1.297174208 Hartree
67	RY(6)C6	67	0.000013971	2.010782615 Hartree
68	RY(7)C6	68	0.000013012	2.025350373 Hartree
69	RY(8)C6	69	0.000006798	2.075667776 Hartree
70	RY(9)C6	70	0.000002736	1.841252607 Hartree
71	RY(10)C6	71	0.000000101	3.700712430 Hartree
72	RY(1)H7	72	0.000949280	0.668265465 Hartree
73	RY(1)H8	73	0.000880699	0.674638829 Hartree
74	RY(1)H9	74	0.000949280	0.668305838 Hartree
75	RY(1)C10	75	0.002777913	0.862494457 Hartree
76	RY(2)C10	76	0.002233158	0.757707627 Hartree
77	RY(3)C10	77	0.000791563	1.250370786 Hartree
78	RY(4)C10	78	0.000162878	1.799097391 Hartree
79	RY(5)C10	79	0.000054491	1.297174209 Hartree
80	RY(6)C10	80	0.000013971	2.010782615 Hartree
81	RY(7)C10	81	0.000013012	2.025350374 Hartree
82	RY(8)C10	82	0.000006798	2.075667776 Hartree
83	RY(9)C10	83	0.000002736	1.841252607 Hartree
84	RY(10)C10	84	0.000000101	3.700712429 Hartree
85	RY(1)H11	85	0.000949280	0.668265465 Hartree
86	RY(1)H12	86	0.000949280	0.668305838 Hartree
87	RY(1)H13	87	0.000880699	0.674638829 Hartree
88	RY(1)Cl14	88	0.001652102	0.677146606 Hartree
89	RY(2)Cl14	89	0.001652102	0.677140768 Hartree
90	RY(3)Cl14	90	0.001427433	0.562181346 Hartree
91	RY(4)Cl14	91	0.000041904	0.913951149 Hartree
92	RY(5)Cl14	92	0.000041904	0.913949283 Hartree
93	RY(6)Cl14	93	0.000039789	1.149112051 Hartree
94	RY(7)Cl14	94	0.000007700	0.551165462 Hartree
95	RY(8)Cl14	95	0.000000319	0.841245356 Hartree
96	RY(9)Cl14	96	0.000000319	0.841239689 Hartree
97	RY(10)Cl14	97	0.000000180	4.259277746 Hartree

CHILDREN YOU ARE VERY LITTLE, AND YOUR BONES ARE VERY BRITTLE; IF YOU WOULD GROW GREAT AND STATELY YOU MUST TRY TO WALK SEDATELY. YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON