WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C5H7(1-)
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-194.637645586 Hartree
Dipole Moment	8.8106 Debye
Server	batch (390332)
CPU time	7.5 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	8.0267524	0.26774364017
b	3.9885991	0.13304534499
c	2.9243587	0.09754610638

Atom	Symbol	Charge
1	C	-0.137677
2	C	-0.406006
3	H	0.120522
4	H	0.117181
5	H	0.067038
6	C	-0.406006
7	H	0.120522
8	H	0.067038
9	H	0.117181
10	C	-0.113682
11	C	-0.615625
12	H	0.069515

Display Range		- / 89
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-10.02685 Hartree
2	-	2	-10.02098 Hartree
3	-	2	-10.02097 Hartree
4	-	2	-9.88641 Hartree
5	-	2	-9.87323 Hartree
6	-	2	-0.62360 Hartree
7	-	2	-0.52491 Hartree
8	-	2	-0.46300 Hartree
9	-	2	-0.39640 Hartree
10	-	2	-0.30026 Hartree
11	-	2	-0.27848 Hartree
12	-	2	-0.24713 Hartree
13	-	2	-0.23010 Hartree
14	-	2	-0.19516 Hartree
15	-	2	-0.17786 Hartree
16	-	2	-0.17487 Hartree
17	-	2	0.01740 Hartree
18	-	2	0.01766 Hartree
19	-	2	0.01868 Hartree
20	-	0	0.23858 Hartree
21	-	0	0.28326 Hartree
22	-	0	0.29038 Hartree
23	-	0	0.29583 Hartree
24	-	0	0.31079 Hartree
25	-	0	0.32203 Hartree
26	-	0	0.33668 Hartree
27	-	0	0.33991 Hartree
28	-	0	0.35671 Hartree
29	-	0	0.41615 Hartree
30	-	0	0.44106 Hartree
31	-	0	0.46773 Hartree
32	-	0	0.63616 Hartree
33	-	0	0.66046 Hartree
34	-	0	0.68881 Hartree
35	-	0	0.69716 Hartree
36	-	0	0.74463 Hartree
37	-	0	0.75237 Hartree
38	-	0	0.79450 Hartree
39	-	0	0.84127 Hartree
40	-	0	0.84842 Hartree
41	-	0	0.91490 Hartree
42	-	0	0.91717 Hartree
43	-	0	0.92458 Hartree
44	-	0	0.93575 Hartree
45	-	0	1.00803 Hartree
46	-	0	1.02521 Hartree
47	-	0	1.03559 Hartree
48	-	0	1.03726 Hartree
49	-	0	1.05637 Hartree
50	-	0	1.06542 Hartree
51	-	0	1.08795 Hartree
52	-	0	1.10597 Hartree
53	-	0	1.11968 Hartree
54	-	0	1.13278 Hartree
55	-	0	1.24828 Hartree
56	-	0	1.46270 Hartree
57	-	0	1.51756 Hartree
58	-	0	1.52392 Hartree
59	-	0	1.59619 Hartree
60	-	0	1.61545 Hartree
61	-	0	1.84786 Hartree
62	-	0	1.85494 Hartree
63	-	0	1.90325 Hartree
64	-	0	1.91238 Hartree
65	-	0	1.94859 Hartree
66	-	0	1.97275 Hartree
67	-	0	2.06961 Hartree
68	-	0	2.13954 Hartree
69	-	0	2.18120 Hartree
70	-	0	2.21502 Hartree
71	-	0	2.23054 Hartree
72	-	0	2.25175 Hartree
73	-	0	2.27101 Hartree
74	-	0	2.36329 Hartree
75	-	0	2.40775 Hartree
76	-	0	2.42452 Hartree
77	-	0	2.52512 Hartree
78	-	0	2.53489 Hartree
79	-	0	2.63485 Hartree
80	-	0	2.77868 Hartree
81	-	0	2.78004 Hartree
82	-	0	3.00352 Hartree
83	-	0	3.06892 Hartree
84	-	0	3.47958 Hartree
85	-	0	4.32100 Hartree
86	-	0	4.35454 Hartree
87	-	0	4.43243 Hartree
88	-	0	4.55834 Hartree
89	-	0	4.93373 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.27283
2	C	-0.65628
3	H	0.22389
4	H	0.21492
5	H	0.18526
6	C	-0.65628
7	H	0.22389
8	H	0.18526
9	H	0.21492
10	C	-0.49857
11	C	-0.37090
12	H	0.20670

Display Range		- / 89
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999993351	-10.026800042 Hartree
2	C1 Val(2s)	0.974440942	0.060272581 Hartree
3	C1 Ryd(3s)	0.001483726	1.683948842 Hartree
4	C1 Ryd(4s)	0.000036601	4.654821816 Hartree
5	C1 Val(2p)	1.183222004	0.105725482 Hartree
6	C1 Ryd(3p)	0.002332464	1.033838877 Hartree
7	C1 Val(2p)	1.088457030	0.145709585 Hartree
8	C1 Ryd(3p)	0.002215753	0.819794289 Hartree
9	C1 Val(2p)	1.014516036	0.130833938 Hartree
10	C1 Ryd(3p)	0.001530695	0.904817412 Hartree
11	C1 Ryd(3d)	0.000706697	2.228905300 Hartree
12	C1 Ryd(3d)	0.000341770	2.179245918 Hartree
13	C1 Ryd(3d)	0.001196334	2.377655990 Hartree
14	C1 Ryd(3d)	0.001497898	2.449109743 Hartree
15	C1 Ryd(3d)	0.000855618	2.366674350 Hartree
16	C2 Cor(1s)	1.999994726	-10.020941370 Hartree
17	C2 Val(2s)	1.112287497	-0.026138451 Hartree
18	C2 Ryd(3s)	0.000501823	1.492702455 Hartree
19	C2 Ryd(4s)	0.000020316	4.321433867 Hartree
20	C2 Val(2p)	1.217204949	0.079594465 Hartree
21	C2 Ryd(3p)	0.000992501	0.799485567 Hartree
22	C2 Val(2p)	1.170357167	0.088076817 Hartree
23	C2 Ryd(3p)	0.001174062	0.840940337 Hartree
24	C2 Val(2p)	1.147903433	0.091947031 Hartree
25	C2 Ryd(3p)	0.001564225	0.772713210 Hartree
26	C2 Ryd(3d)	0.000475965	2.096469126 Hartree
27	C2 Ryd(3d)	0.000414673	2.096449015 Hartree
28	C2 Ryd(3d)	0.000737760	2.248541605 Hartree
29	C2 Ryd(3d)	0.001457623	2.305653700 Hartree
30	C2 Ryd(3d)	0.001193696	2.261600926 Hartree
31	H3 Val(1s)	0.774626339	0.252050330 Hartree
32	H3 Ryd(2s)	0.001480006	0.808310702 Hartree
33	H4 Val(1s)	0.782752490	0.244996970 Hartree
34	H4 Ryd(2s)	0.002327581	0.820391434 Hartree
35	H5 Val(1s)	0.812114672	0.217382245 Hartree
36	H5 Ryd(2s)	0.002621040	0.810750550 Hartree
37	C6 Cor(1s)	1.999994726	-10.020941370 Hartree
38	C6 Val(2s)	1.112287497	-0.026138451 Hartree
39	C6 Ryd(3s)	0.000501823	1.492702455 Hartree
40	C6 Ryd(4s)	0.000020316	4.321433867 Hartree
41	C6 Val(2p)	1.217204949	0.079594465 Hartree
42	C6 Ryd(3p)	0.000992501	0.799485567 Hartree
43	C6 Val(2p)	1.170357167	0.088076817 Hartree
44	C6 Ryd(3p)	0.001174062	0.840940337 Hartree
45	C6 Val(2p)	1.147903433	0.091947031 Hartree
46	C6 Ryd(3p)	0.001564225	0.772713210 Hartree
47	C6 Ryd(3d)	0.000475965	2.096469126 Hartree
48	C6 Ryd(3d)	0.000414673	2.096449015 Hartree
49	C6 Ryd(3d)	0.000737760	2.248541605 Hartree
50	C6 Ryd(3d)	0.001457623	2.305653700 Hartree
51	C6 Ryd(3d)	0.001193696	2.261600926 Hartree
52	H7 Val(1s)	0.774626339	0.252050330 Hartree
53	H7 Ryd(2s)	0.001480006	0.808310702 Hartree
54	H8 Val(1s)	0.812114672	0.217382245 Hartree
55	H8 Ryd(2s)	0.002621040	0.810750550 Hartree
56	H9 Val(1s)	0.782752490	0.244996970 Hartree
57	H9 Ryd(2s)	0.002327581	0.820391434 Hartree
58	C10 Cor(1s)	1.999996099	-9.886329510 Hartree
59	C10 Val(2s)	0.919772396	0.201261360 Hartree
60	C10 Ryd(3s)	0.004425235	1.070841168 Hartree
61	C10 Ryd(4s)	0.000053174	4.463232738 Hartree
62	C10 Val(2p)	1.198449644	0.186217354 Hartree
63	C10 Ryd(3p)	0.004545646	0.970985451 Hartree
64	C10 Val(2p)	1.142718895	0.288185596 Hartree
65	C10 Ryd(3p)	0.015552784	1.264774460 Hartree
66	C10 Val(2p)	1.207056662	0.173682483 Hartree
67	C10 Ryd(3p)	0.003897505	0.961804297 Hartree
68	C10 Ryd(3d)	0.000584396	2.608352876 Hartree
69	C10 Ryd(3d)	0.000041862	2.091882697 Hartree
70	C10 Ryd(3d)	0.000438104	2.369585602 Hartree
71	C10 Ryd(3d)	0.000745355	2.727796697 Hartree
72	C10 Ryd(3d)	0.000297082	2.324998117 Hartree
73	C11 Cor(1s)	1.999994943	-9.873233562 Hartree
74	C11 Val(2s)	1.513608506	0.129596074 Hartree
75	C11 Ryd(3s)	0.004641859	1.342939699 Hartree
76	C11 Ryd(4s)	0.000012328	4.250960560 Hartree
77	C11 Val(2p)	0.817728653	0.245915513 Hartree
78	C11 Ryd(3p)	0.001085519	0.881719184 Hartree
79	C11 Val(2p)	1.266816294	0.311748465 Hartree
80	C11 Ryd(3p)	0.005272601	0.834307449 Hartree
81	C11 Val(2p)	0.756056738	0.236730085 Hartree
82	C11 Ryd(3p)	0.000405807	0.887612952 Hartree
83	C11 Ryd(3d)	0.001585305	2.458851998 Hartree
84	C11 Ryd(3d)	0.000179192	2.093515269 Hartree
85	C11 Ryd(3d)	0.001427663	2.316910529 Hartree
86	C11 Ryd(3d)	0.001564827	2.516321020 Hartree
87	C11 Ryd(3d)	0.000515994	2.250189559 Hartree
88	H12 Val(1s)	0.789578764	0.249139751 Hartree
89	H12 Ryd(2s)	0.003718160	0.836914607 Hartree

Display Range		- / 89
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999993351	-10.026800042 Hartree
2	CR(1)C2 s(100.00%)	1.999994726	-10.020941370 Hartree
3	CR(1)C6 s(100.00%)	1.999994726	-10.020941370 Hartree
4	CR(1)C10 s(100.00%)	1.999996099	-9.886329510 Hartree
5	CR(1)C11 s(100.00%)	1.999994943	-9.873233562 Hartree
6	LP(1)C11 s(58.42%)p0.71(41.55%)d0.00(0.03%)	1.964781160	0.004876950 Hartree
7	BD(1)C1(C2) 1s(24.93%)p3.01(75.02%)d0.00(0.05%)	0.992883001	0.111592702 Hartree
8	BD(1)C2(C1) 2s(29.67%)p2.37(70.28%)d0.00(0.04%)	1.016213829	0.097998437 Hartree
9	BD(1)C1(C6) 1s(24.93%)p3.01(75.02%)d0.00(0.05%)	0.992883001	0.111592702 Hartree
10	BD(1)C6(C1) 6s(29.67%)p2.37(70.28%)d0.00(0.04%)	1.016213829	0.097998437 Hartree
11	BD(1)C1(C10) 1s(29.27%)p2.41(70.68%)d0.00(0.05%)	1.065118440	0.166003235 Hartree
12	BD(1)C10(C1) 10s(44.50%)p1.25(55.44%)d0.00(0.06%)	0.948551015	0.206443985 Hartree
13	BD(1)C1(H12) 1s(20.90%)p3.78(79.01%)d0.00(0.09%)	1.213182413	0.069939038 Hartree
14	BD(1)H12(C1) 12s(100.00%)	0.789525609	0.253845858 Hartree
15	BD(1)C2(H3) 2s(23.76%)p3.20(76.15%)d0.00(0.09%)	1.222897969	0.051164899 Hartree
16	BD(1)H3(C2) 3s(100.00%)	0.774625558	0.252638134 Hartree
17	BD(1)C2(H4) 2s(23.42%)p3.27(76.49%)d0.00(0.09%)	1.219900723	0.049006558 Hartree
18	BD(1)H4(C2) 4s(100.00%)	0.782745453	0.246744759 Hartree
19	BD(1)C2(H5) 2s(23.12%)p3.32(76.79%)d0.00(0.09%)	1.192920872	0.049352598 Hartree
20	BD(1)H5(C2) 5s(100.00%)	0.812104138	0.219428189 Hartree
21	BD(1)C6(H7) 6s(23.76%)p3.20(76.15%)d0.00(0.09%)	1.222897969	0.051164899 Hartree
22	BD(1)H7(C6) 7s(100.00%)	0.774625558	0.252638134 Hartree
23	BD(1)C6(H8) 6s(23.12%)p3.32(76.79%)d0.00(0.09%)	1.192920872	0.049352598 Hartree
24	BD(1)H8(C6) 8s(100.00%)	0.812104138	0.219428189 Hartree
25	BD(1)C6(H9) 6s(23.42%)p3.27(76.49%)d0.00(0.09%)	1.219900723	0.049006558 Hartree
26	BD(1)H9(C6) 9s(100.00%)	0.782745453	0.246744759 Hartree
27	BD(1)C10(C11) 10s(55.24%)p0.81(44.70%)d0.00(0.07%)	1.111627489	0.294231159 Hartree
28	BD(1)C11(C10) 11s(41.55%)p1.40(58.28%)d0.00(0.17%)	0.889149995	0.479496205 Hartree
29	BD(2)C10(C11) 10s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.207760591	0.172637440 Hartree
30	BD(2)C11(C10) 11s(0.00%)p1.00(99.79%)d0.00(0.21%)	0.758047589	0.242624307 Hartree
31	BD(3)C10(C11) 10s(0.01%)p1.00(99.97%)d0.00(0.03%)	1.207979777	0.171426468 Hartree
32	BD(3)C11(C10) 11s(0.00%)p1.00(99.79%)d0.00(0.21%)	0.757238071	0.242352820 Hartree
33	RY(1)C1 s(0.02%)p99.99(83.98%)d99.99(16.00%)	0.003034679	1.189044638 Hartree
34	RY(2)C1 s(29.31%)p2.13(62.48%)d0.28(8.21%)	0.002060777	1.283584558 Hartree
35	RY(3)C1 s(0.00%)p1.00(77.64%)d0.29(22.36%)	0.001473883	1.190850408 Hartree
36	RY(4)C1 s(33.78%)p0.50(16.77%)d1.46(49.45%)	0.000969237	1.775438934 Hartree
37	RY(5)C1 s(0.00%)p1.00(19.08%)d4.24(80.92%)	0.000718769	2.130426818 Hartree
38	RY(6)C1 s(17.09%)p0.09(1.57%)d4.76(81.34%)	0.000309522	2.312096933 Hartree
39	RY(7)C1 s(0.00%)p1.00(3.35%)d28.87(96.65%)	0.000122523	2.134812684 Hartree
40	RY(8)C1 s(57.73%)p0.19(11.08%)d0.54(31.20%)	0.000058516	3.181181844 Hartree
41	RY(9)C1 s(22.65%)p0.56(12.70%)d2.85(64.65%)	0.000018167	2.491890887 Hartree
42	RY(10)C1 s(39.39%)p0.29(11.62%)d1.24(48.99%)	0.000000640	2.992898741 Hartree
43	RY(1)C2 s(7.61%)p11.18(85.12%)d0.96(7.27%)	0.002154210	1.041104883 Hartree
44	RY(2)C2 s(2.39%)p33.58(80.36%)d7.20(17.24%)	0.001319949	1.135794123 Hartree
45	RY(3)C2 s(41.29%)p0.87(35.73%)d0.56(22.98%)	0.000625945	1.402323135 Hartree
46	RY(4)C2 s(31.59%)p1.05(33.12%)d1.12(35.28%)	0.000135343	1.667931625 Hartree
47	RY(5)C2 s(1.49%)p18.67(27.85%)d47.38(70.66%)	0.000072280	1.820341825 Hartree
48	RY(6)C2 s(16.38%)p1.21(19.89%)d3.89(63.72%)	0.000030699	2.073714723 Hartree
49	RY(7)C2 s(6.57%)p0.93(6.10%)d13.30(87.34%)	0.000008198	2.078962774 Hartree
50	RY(8)C2 s(0.68%)p2.49(1.69%)d99.99(97.62%)	0.000005518	2.083326781 Hartree
51	RY(9)C2 s(46.18%)p0.15(7.16%)d1.01(46.66%)	0.000000090	2.946508932 Hartree
52	RY(10)C2 s(45.83%)p0.07(3.26%)d1.11(50.91%)	0.000000065	2.971938377 Hartree
53	RY(1)H3 s(100.00%)	0.001480786	0.807722898 Hartree
54	RY(1)H4 s(100.00%)	0.002334619	0.818643645 Hartree
55	RY(1)H5 s(100.00%)	0.002631575	0.808704606 Hartree
56	RY(1)C6 s(7.61%)p11.18(85.12%)d0.96(7.27%)	0.002154210	1.041104883 Hartree
57	RY(2)C6 s(2.39%)p33.58(80.36%)d7.20(17.24%)	0.001319949	1.135794123 Hartree
58	RY(3)C6 s(41.29%)p0.87(35.73%)d0.56(22.98%)	0.000625945	1.402323135 Hartree
59	RY(4)C6 s(31.59%)p1.05(33.12%)d1.12(35.28%)	0.000135343	1.667931625 Hartree
60	RY(5)C6 s(1.49%)p18.67(27.85%)d47.38(70.66%)	0.000072280	1.820341825 Hartree
61	RY(6)C6 s(16.38%)p1.21(19.89%)d3.89(63.72%)	0.000030699	2.073714723 Hartree
62	RY(7)C6 s(6.57%)p0.93(6.10%)d13.30(87.34%)	0.000008198	2.078962774 Hartree
63	RY(8)C6 s(0.68%)p2.49(1.69%)d99.99(97.62%)	0.000005518	2.083326781 Hartree
64	RY(9)C6 s(46.18%)p0.15(7.16%)d1.01(46.66%)	0.000000090	2.946508125 Hartree
65	RY(10)C6 s(45.83%)p0.07(3.26%)d1.11(50.91%)	0.000000065	2.971939184 Hartree
66	RY(1)H7 s(100.00%)	0.001480786	0.807722898 Hartree
67	RY(1)H8 s(100.00%)	0.002631575	0.808704606 Hartree
68	RY(1)H9 s(100.00%)	0.002334619	0.818643645 Hartree
69	RY(1)C10 s(17.46%)p4.72(82.40%)d0.01(0.14%)	0.014527360	1.188937740 Hartree
70	RY(2)C10 s(0.00%)p1.00(94.67%)d0.06(5.33%)	0.003663665	1.029454505 Hartree
71	RY(3)C10 s(13.67%)p5.98(81.71%)d0.34(4.62%)	0.003530960	1.060023560 Hartree
72	RY(4)C10 s(69.09%)p0.40(27.63%)d0.05(3.27%)	0.000908167	1.182679420 Hartree
73	RY(5)C10 s(74.63%)p0.01(0.72%)d0.33(24.65%)	0.000010698	4.363748643 Hartree
74	RY(6)C10 s(0.00%)p1.00(4.09%)d23.46(95.91%)	0.000008085	2.311961937 Hartree
75	RY(7)C10 s(4.47%)p0.17(0.76%)d21.19(94.76%)	0.000006771	2.257998575 Hartree
76	RY(8)C10 s(0.00%)p1.00(1.26%)d78.18(98.74%)	0.000001792	2.082901197 Hartree
77	RY(9)C10 s(12.26%)p0.22(2.75%)d6.93(84.98%)	0.000002253	2.844012993 Hartree
78	RY(10)C10 s(8.67%)p0.45(3.91%)d10.08(87.42%)	0.000000117	2.537143275 Hartree
79	RY(1)C11 s(58.54%)p0.69(40.67%)d0.01(0.79%)	0.001644357	1.214782374 Hartree
80	RY(2)C11 s(0.00%)p1.00(99.80%)d0.00(0.20%)	0.000020889	0.883915642 Hartree
81	RY(3)C11 s(23.13%)p3.03(70.07%)d0.29(6.81%)	0.000011308	1.119057603 Hartree
82	RY(4)C11 s(33.38%)p1.93(64.51%)d0.06(2.11%)	0.000004370	1.576895149 Hartree
83	RY(5)C11 s(34.51%)p0.61(21.04%)d1.29(44.46%)	0.000000279	2.676290625 Hartree
84	RY(6)C11 s(30.92%)p0.11(3.55%)d2.12(65.53%)	0.000000810	3.161051183 Hartree
85	RY(7)C11 s(0.00%)p1.00(0.20%)d99.99(99.80%)	0.000000045	2.079468304 Hartree
86	RY(8)C11 s(0.00%)p1.00(0.21%)d99.99(99.79%)	0.000000877	2.328760583 Hartree
87	RY(9)C11 s(19.22%)p0.01(0.27%)d4.19(80.51%)	0.000001472	2.654822770 Hartree
88	RY(10)C11 s(0.33%)p0.89(0.29%)d99.99(99.38%)	0.000000065	2.092923843 Hartree
89	RY(1)H12 s(100.00%)	0.003771316	0.832208501 Hartree

Display Range		- / 89
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	971	1.999993351	-10.026800042 Hartree
2	CR(1)C2	972	1.999994726	-10.020941370 Hartree
3	CR(1)C6	973	1.999994726	-10.020941370 Hartree
4	CR(1)C10	974	1.999996099	-9.886329510 Hartree
5	CR(1)C11	975	1.999994943	-9.873233562 Hartree
6	LP(1)C11	976	1.964781160	0.004876950 Hartree
7	BD(1)C1-C2	977, 978	1.980624270	-0.330426542 Hartree
8	BD(1)C1-C6	979, 980	1.980624270	-0.330426542 Hartree
9	BD(1)C1-C10	981, 982	1.976156942	-0.339511630 Hartree
10	BD(1)C1-H12	983, 984	1.966954656	-0.273658951 Hartree
11	BD(1)C2-H3	985, 986	1.991215335	-0.305936160 Hartree
12	BD(1)C2-H4	987, 988	1.991926887	-0.305276898 Hartree
13	BD(1)C2-H5	989, 990	1.992798126	-0.312197003 Hartree
14	BD(1)C6-H7	991, 992	1.991215335	-0.305936160 Hartree
15	BD(1)C6-H8	993, 994	1.992798126	-0.312197003 Hartree
16	BD(1)C6-H9	995, 996	1.991926887	-0.305276898 Hartree
17	BD(1)C10-C11	997, 998	1.990707195	-0.371040417 Hartree
18	BD(2)C10-C11	999, 1000	1.955057845	0.019179032 Hartree
19	BD(3)C10-C11	1001, 1002	1.952807173	0.018907950 Hartree
20	BD*(1)C1-C2		0.028472560	0.540017681 Hartree
21	BD*(1)C1-C6		0.028472560	0.540017681 Hartree
22	BD*(1)C1-C10		0.037512512	0.711958850 Hartree
23	BD*(1)C1-H12		0.035753366	0.597443847 Hartree
24	BD*(1)C2-H3		0.006308192	0.609739194 Hartree
25	BD*(1)C2-H4		0.010719289	0.601028215 Hartree
26	BD*(1)C2-H5		0.012226884	0.580977790 Hartree
27	BD*(1)C6-H7		0.006308192	0.609739194 Hartree
28	BD*(1)C6-H8		0.012226884	0.580977790 Hartree
29	BD*(1)C6-H9		0.010719289	0.601028215 Hartree
30	BD*(1)C10-C11		0.010070289	1.144767781 Hartree
31	BD*(2)C10-C11		0.010750335	0.396082715 Hartree
32	BD*(3)C10-C11		0.012410675	0.394871339 Hartree
33	RY(1)C1	1003	0.003034679	1.189044638 Hartree
34	RY(2)C1	1004	0.002060777	1.283584558 Hartree
35	RY(3)C1	1005	0.001473883	1.190850408 Hartree
36	RY(4)C1	1006	0.000969237	1.775438934 Hartree
37	RY(5)C1	1007	0.000718769	2.130426818 Hartree
38	RY(6)C1	1008	0.000309522	2.312096933 Hartree
39	RY(7)C1	1009	0.000122523	2.134812684 Hartree
40	RY(8)C1	1010	0.000058516	3.181181844 Hartree
41	RY(9)C1	1011	0.000018167	2.491890887 Hartree
42	RY(10)C1	1012	0.000000640	2.992898741 Hartree
43	RY(1)C2	1013	0.002154210	1.041104883 Hartree
44	RY(2)C2	1014	0.001319949	1.135794123 Hartree
45	RY(3)C2	1015	0.000625945	1.402323135 Hartree
46	RY(4)C2	1016	0.000135343	1.667931625 Hartree
47	RY(5)C2	1017	0.000072280	1.820341825 Hartree
48	RY(6)C2	1018	0.000030699	2.073714723 Hartree
49	RY(7)C2	1019	0.000008198	2.078962774 Hartree
50	RY(8)C2	1020	0.000005518	2.083326781 Hartree
51	RY(9)C2	1021	0.000000090	2.946508932 Hartree
52	RY(10)C2	1022	0.000000065	2.971938377 Hartree
53	RY(1)H3	1023	0.001480786	0.807722898 Hartree
54	RY(1)H4	1024	0.002334619	0.818643645 Hartree
55	RY(1)H5	1025	0.002631575	0.808704606 Hartree
56	RY(1)C6	1026	0.002154210	1.041104883 Hartree
57	RY(2)C6	1027	0.001319949	1.135794123 Hartree
58	RY(3)C6	1028	0.000625945	1.402323135 Hartree
59	RY(4)C6	1029	0.000135343	1.667931625 Hartree
60	RY(5)C6	1030	0.000072280	1.820341825 Hartree
61	RY(6)C6	1031	0.000030699	2.073714723 Hartree
62	RY(7)C6	1032	0.000008198	2.078962774 Hartree
63	RY(8)C6	1033	0.000005518	2.083326781 Hartree
64	RY(9)C6	1034	0.000000090	2.946508125 Hartree
65	RY(10)C6	1035	0.000000065	2.971939184 Hartree
66	RY(1)H7	1036	0.001480786	0.807722898 Hartree
67	RY(1)H8	1037	0.002631575	0.808704606 Hartree
68	RY(1)H9	1038	0.002334619	0.818643645 Hartree
69	RY(1)C10	1039	0.014527360	1.188937740 Hartree
70	RY(2)C10	1040	0.003663665	1.029454505 Hartree
71	RY(3)C10	1041	0.003530960	1.060023560 Hartree
72	RY(4)C10	1042	0.000908167	1.182679420 Hartree
73	RY(5)C10	1043	0.000010698	4.363748643 Hartree
74	RY(6)C10	1044	0.000008085	2.311961937 Hartree
75	RY(7)C10	1045	0.000006771	2.257998575 Hartree
76	RY(8)C10	1046	0.000001792	2.082901197 Hartree
77	RY(9)C10	1047	0.000002253	2.844012993 Hartree
78	RY(10)C10	1048	0.000000117	2.537143275 Hartree
79	RY(1)C11	1049	0.001644357	1.214782374 Hartree
80	RY(2)C11	1050	0.000020889	0.883915642 Hartree
81	RY(3)C11	1051	0.000011308	1.119057603 Hartree
82	RY(4)C11	1052	0.000004370	1.576895149 Hartree
83	RY(5)C11	1053	0.000000279	2.676290625 Hartree
84	RY(6)C11	1054	0.000000810	3.161051183 Hartree
85	RY(7)C11	1055	0.000000045	2.079468304 Hartree
86	RY(8)C11	1056	0.000000877	2.328760583 Hartree
87	RY(9)C11	1057	0.000001472	2.654822770 Hartree
88	RY(10)C11	1058	0.000000065	2.092923843 Hartree
89	RY(1)H12	1059	0.003771316	0.832208501 Hartree

THESE ARE THE TIMES THAT TRY MENS SOULS. THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE