WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C4H9(1-)
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-157.744308879 Hartree
Dipole Moment	6.8934 Debye
Server	batch (390331)
CPU time	12 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.432243
2	C	-0.185377
3	C	-0.181142
4	C	-0.538057
5	H	-0.059514
6	H	-0.055487
7	H	0.033815
8	H	-0.031663
9	H	0.077288
10	H	0.085408
11	H	0.079436
12	H	0.104752
13	H	0.102784

Molecular Orbitals

Display Range		- / 78
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-10.02153 Hartree
2	-	2	-9.98873 Hartree
3	-	2	-9.96026 Hartree
4	-	2	-9.85828 Hartree
5	-	2	-0.59356 Hartree
6	-	2	-0.49790 Hartree
7	-	2	-0.40496 Hartree
8	-	2	-0.32744 Hartree
9	-	2	-0.27572 Hartree
10	-	2	-0.24513 Hartree
11	-	2	-0.20408 Hartree
12	-	2	-0.19609 Hartree
13	-	2	-0.14700 Hartree
14	-	2	-0.12948 Hartree
15	-	2	-0.08074 Hartree
16	-	2	-0.06881 Hartree
17	-	2	0.11330 Hartree
18	-	0	0.25245 Hartree
19	-	0	0.30223 Hartree
20	-	0	0.30315 Hartree
21	-	0	0.31513 Hartree
22	-	0	0.34008 Hartree
23	-	0	0.35484 Hartree
24	-	0	0.38282 Hartree
25	-	0	0.38929 Hartree
26	-	0	0.40335 Hartree
27	-	0	0.44258 Hartree
28	-	0	0.45467 Hartree
29	-	0	0.50853 Hartree
30	-	0	0.69587 Hartree
31	-	0	0.70866 Hartree
32	-	0	0.71537 Hartree
33	-	0	0.75219 Hartree
34	-	0	0.80821 Hartree
35	-	0	0.84038 Hartree
36	-	0	0.88422 Hartree
37	-	0	0.89550 Hartree
38	-	0	0.90536 Hartree
39	-	0	0.95074 Hartree
40	-	0	0.99598 Hartree
41	-	0	1.02120 Hartree
42	-	0	1.03879 Hartree
43	-	0	1.05487 Hartree
44	-	0	1.08889 Hartree
45	-	0	1.09746 Hartree
46	-	0	1.12725 Hartree
47	-	0	1.14164 Hartree
48	-	0	1.14998 Hartree
49	-	0	1.17359 Hartree
50	-	0	1.20433 Hartree
51	-	0	1.22736 Hartree
52	-	0	1.46859 Hartree
53	-	0	1.60728 Hartree
54	-	0	1.64484 Hartree
55	-	0	1.68713 Hartree
56	-	0	1.83319 Hartree
57	-	0	1.84992 Hartree
58	-	0	2.04946 Hartree
59	-	0	2.08112 Hartree
60	-	0	2.10718 Hartree
61	-	0	2.11786 Hartree
62	-	0	2.15651 Hartree
63	-	0	2.20211 Hartree
64	-	0	2.29298 Hartree
65	-	0	2.36052 Hartree
66	-	0	2.39267 Hartree
67	-	0	2.45978 Hartree
68	-	0	2.51211 Hartree
69	-	0	2.53936 Hartree
70	-	0	2.60013 Hartree
71	-	0	2.62710 Hartree
72	-	0	2.76688 Hartree
73	-	0	2.88434 Hartree
74	-	0	2.97701 Hartree
75	-	0	4.31042 Hartree
76	-	0	4.43129 Hartree
77	-	0	4.55100 Hartree
78	-	0	4.71590 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.67220
2	C	-0.44443
3	C	-0.43723
4	C	-0.96672
5	H	0.11656
6	H	0.10672
7	H	0.17508
8	H	0.10379
9	H	0.20031
10	H	0.21266
11	H	0.19584
12	H	0.20568
13	H	0.20393

Natural Atomic Orbitals

Display Range		- / 78
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994665	-10.021490429 Hartree
2	C1 Val(2s)	1.107799098	-0.027637447 Hartree
3	C1 Ryd(3s)	0.000294946	1.478623800 Hartree
4	C1 Ryd(4s)	0.000024164	4.336530834 Hartree
5	C1 Val(2p)	1.140580732	0.098588707 Hartree
6	C1 Ryd(3p)	0.001720199	0.750582547 Hartree
7	C1 Val(2p)	1.196566415	0.083423141 Hartree
8	C1 Ryd(3p)	0.000950617	0.807568045 Hartree
9	C1 Val(2p)	1.219550624	0.078289393 Hartree
10	C1 Ryd(3p)	0.000498065	0.794611717 Hartree
11	C1 Ryd(3d)	0.001190816	2.328633790 Hartree
12	C1 Ryd(3d)	0.000268973	1.987607094 Hartree
13	C1 Ryd(3d)	0.001455252	2.312408144 Hartree
14	C1 Ryd(3d)	0.000463830	2.114455622 Hartree
15	C1 Ryd(3d)	0.000838188	2.232146215 Hartree
16	C2 Cor(1s)	1.999994518	-9.988693040 Hartree
17	C2 Val(2s)	1.052415804	0.030557078 Hartree
18	C2 Ryd(3s)	0.001138867	1.552439551 Hartree
19	C2 Ryd(4s)	0.000043774	4.497081756 Hartree
20	C2 Val(2p)	1.012321067	0.158262153 Hartree
21	C2 Ryd(3p)	0.002295729	0.884935355 Hartree
22	C2 Val(2p)	1.145885548	0.132282023 Hartree
23	C2 Ryd(3p)	0.001401458	0.817555557 Hartree
24	C2 Val(2p)	1.222455784	0.118499518 Hartree
25	C2 Ryd(3p)	0.002340847	0.948280096 Hartree
26	C2 Ryd(3d)	0.000642130	2.419720772 Hartree
27	C2 Ryd(3d)	0.000223332	2.068455706 Hartree
28	C2 Ryd(3d)	0.001752354	2.369516730 Hartree
29	C2 Ryd(3d)	0.000783617	2.215564476 Hartree
30	C2 Ryd(3d)	0.000734723	2.292163039 Hartree
31	C3 Cor(1s)	1.999994389	-9.960218881 Hartree
32	C3 Val(2s)	1.048404608	0.063654019 Hartree
33	C3 Ryd(3s)	0.001357611	1.553685439 Hartree
34	C3 Ryd(4s)	0.000046186	4.533381165 Hartree
35	C3 Val(2p)	1.091826977	0.180892580 Hartree
36	C3 Ryd(3p)	0.002233813	0.898895073 Hartree
37	C3 Val(2p)	1.110488824	0.169427964 Hartree
38	C3 Ryd(3p)	0.001593645	0.868779841 Hartree
39	C3 Val(2p)	1.173728892	0.155928860 Hartree
40	C3 Ryd(3p)	0.002653482	1.003195760 Hartree
41	C3 Ryd(3d)	0.001098249	2.474070293 Hartree
42	C3 Ryd(3d)	0.000934135	2.140614037 Hartree
43	C3 Ryd(3d)	0.001713176	2.369127762 Hartree
44	C3 Ryd(3d)	0.000617881	2.237193034 Hartree
45	C3 Ryd(3d)	0.000540360	2.316189907 Hartree
46	C4 Cor(1s)	1.999992475	-9.858232334 Hartree
47	C4 Val(2s)	1.247506288	0.087653129 Hartree
48	C4 Ryd(3s)	0.001686075	1.438886342 Hartree
49	C4 Ryd(4s)	0.000012501	4.473826437 Hartree
50	C4 Val(2p)	0.970987788	0.263624464 Hartree
51	C4 Ryd(3p)	0.004399140	0.910988723 Hartree
52	C4 Val(2p)	1.257155708	0.225201379 Hartree
53	C4 Ryd(3p)	0.006480674	0.942242400 Hartree
54	C4 Val(2p)	1.466193022	0.201957796 Hartree
55	C4 Ryd(3p)	0.007411123	0.937716840 Hartree
56	C4 Ryd(3d)	0.001323641	2.496120782 Hartree
57	C4 Ryd(3d)	0.000417761	2.172598901 Hartree
58	C4 Ryd(3d)	0.001235408	2.244103007 Hartree
59	C4 Ryd(3d)	0.000283038	2.264604303 Hartree
60	C4 Ryd(3d)	0.001632804	2.388756202 Hartree
61	H5 Val(1s)	0.881739165	0.302272504 Hartree
62	H5 Ryd(2s)	0.001696548	0.937261618 Hartree
63	H6 Val(1s)	0.891387480	0.297401373 Hartree
64	H6 Ryd(2s)	0.001888627	0.947979023 Hartree
65	H7 Val(1s)	0.822501097	0.279164629 Hartree
66	H7 Ryd(2s)	0.002422743	0.889886685 Hartree
67	H8 Val(1s)	0.888306382	0.245260016 Hartree
68	H8 Ryd(2s)	0.007902008	0.913914374 Hartree
69	H9 Val(1s)	0.797316067	0.266654963 Hartree
70	H9 Ryd(2s)	0.002377816	0.856591736 Hartree
71	H10 Val(1s)	0.780730963	0.285345283 Hartree
72	H10 Ryd(2s)	0.006611926	0.856594175 Hartree
73	H11 Val(1s)	0.802616848	0.223798934 Hartree
74	H11 Ryd(2s)	0.001539105	0.798052216 Hartree
75	H12 Val(1s)	0.791751922	0.236612810 Hartree
76	H12 Ryd(2s)	0.002564700	0.817187318 Hartree
77	H13 Val(1s)	0.794346506	0.234044183 Hartree
78	H13 Ryd(2s)	0.001724287	0.813380407 Hartree

Natural Hybrid Orbitals

Display Range		- / 78
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994665	-10.021490429 Hartree
2	CR(1)C2 s(100.00%)	1.999994518	-9.988693040 Hartree
3	CR(1)C3 s(100.00%)	1.999994389	-9.960218881 Hartree
4	CR(1)C4 s(100.00%)	1.999992475	-9.858232334 Hartree
5	LP(1)C4 s(26.15%)p2.82(73.79%)d0.00(0.06%)	1.882724303	0.107438862 Hartree
6	BD(1)C1(C2) 1s(30.45%)p2.28(69.51%)d0.00(0.04%)	1.049484184	0.098447134 Hartree
7	BD(1)C2(C1) 2s(26.12%)p2.83(73.82%)d0.00(0.06%)	0.957966084	0.136405742 Hartree
8	BD(1)C1(H11) 1s(23.29%)p3.29(76.62%)d0.00(0.09%)	1.198049681	0.049297273 Hartree
9	BD(1)H11(C1) 11s(100.00%)	0.802615255	0.224607900 Hartree
10	BD(1)C1(H12) 1s(23.21%)p3.30(76.70%)d0.00(0.09%)	1.212135028	0.049747596 Hartree
11	BD(1)H12(C1) 12s(100.00%)	0.791743047	0.238557569 Hartree
12	BD(1)C1(H13) 1s(23.04%)p3.34(76.87%)d0.00(0.09%)	1.208675790	0.049529221 Hartree
13	BD(1)H13(C1) 13s(100.00%)	0.794341996	0.235425200 Hartree
14	BD(1)C2(C3) 2s(29.41%)p2.40(70.56%)d0.00(0.04%)	1.055912051	0.137530257 Hartree
15	BD(1)C3(C2) 3s(25.24%)p2.96(74.70%)d0.00(0.06%)	0.957383188	0.174421533 Hartree
16	BD(1)C2(H9) 2s(21.80%)p3.58(78.11%)d0.00(0.09%)	1.200578083	0.090543191 Hartree
17	BD(1)H9(C2) 9s(100.00%)	0.797306259	0.268688249 Hartree
18	BD(1)C2(H10) 2s(22.72%)p3.40(77.19%)d0.00(0.09%)	1.223015513	0.092063681 Hartree
19	BD(1)H10(C2) 10s(100.00%)	0.780666723	0.290668264 Hartree
20	BD(1)C3(C4) 3s(33.02%)p2.03(66.95%)d0.00(0.03%)	1.114075278	0.168004628 Hartree
21	BD(1)C4(C3) 4s(28.50%)p2.51(71.41%)d0.00(0.10%)	0.874923917	0.268252906 Hartree
22	BD(1)C3(H7) 3s(20.67%)p3.83(79.23%)d0.00(0.10%)	1.178287566	0.126496267 Hartree
23	BD(1)H7(C3) 7s(100.00%)	0.822491418	0.281112257 Hartree
24	BD(1)C3(H8) 3s(21.10%)p3.73(78.80%)d0.00(0.10%)	1.179073370	0.118073506 Hartree
25	BD(1)H8(C3) 8s(100.00%)	0.887950228	0.255620422 Hartree
26	BD(1)C4(H5) 4s(22.75%)p3.39(77.12%)d0.01(0.13%)	1.104846999	0.213385371 Hartree
27	BD(1)H5(C4) 5s(100.00%)	0.881738565	0.302722776 Hartree
28	BD(1)C4(H6) 4s(22.59%)p3.42(77.28%)d0.01(0.13%)	1.100169500	0.211468431 Hartree
29	BD(1)H6(C4) 6s(100.00%)	0.891384836	0.298336871 Hartree
30	RY(1)C1 s(4.01%)p21.34(85.45%)d2.63(10.54%)	0.002091201	1.038982402 Hartree
31	RY(2)C1 s(1.15%)p56.84(65.41%)d29.06(33.44%)	0.000854190	1.292574433 Hartree
32	RY(3)C1 s(4.26%)p18.25(77.82%)d4.20(17.92%)	0.000709356	1.062602839 Hartree
33	RY(4)C1 s(84.45%)p0.11(9.03%)d0.08(6.52%)	0.000169752	1.747164700 Hartree
34	RY(5)C1 s(4.20%)p4.80(20.18%)d18.01(75.62%)	0.000019201	1.876208787 Hartree
35	RY(6)C1 s(2.03%)p0.51(1.03%)d47.66(96.93%)	0.000007420	2.136392330 Hartree
36	RY(7)C1 s(17.08%)p0.07(1.17%)d4.79(81.74%)	0.000004546	2.532815297 Hartree
37	RY(8)C1 s(19.43%)p1.40(27.17%)d2.75(53.40%)	0.000001486	2.128311655 Hartree
38	RY(9)C1 s(62.72%)p0.10(6.18%)d0.50(31.10%)	0.000000021	3.195335859 Hartree
39	RY(10)C1 s(0.67%)p10.17(6.85%)d99.99(92.47%)	0.000000065	2.118422079 Hartree
40	RY(1)C2 s(0.08%)p99.99(94.01%)d75.46(5.92%)	0.002660500	1.049719092 Hartree
41	RY(2)C2 s(7.45%)p10.53(78.40%)d1.90(14.15%)	0.002089291	1.247185057 Hartree
42	RY(3)C2 s(4.21%)p18.64(78.45%)d4.12(17.34%)	0.001080917	1.121149585 Hartree
43	RY(4)C2 s(63.74%)p0.20(12.83%)d0.37(23.43%)	0.000652979	1.648503817 Hartree
44	RY(5)C2 s(0.71%)p3.82(2.72%)d99.99(96.57%)	0.000276847	2.053710512 Hartree
45	RY(6)C2 s(29.01%)p0.12(3.48%)d2.33(67.51%)	0.000159328	2.502088170 Hartree
46	RY(7)C2 s(37.90%)p0.21(8.00%)d1.43(54.10%)	0.000024257	2.732336631 Hartree
47	RY(8)C2 s(0.57%)p20.80(11.86%)d99.99(87.57%)	0.000018006	2.179784431 Hartree
48	RY(9)C2 s(31.94%)p0.31(9.83%)d1.82(58.22%)	0.000001130	2.786142778 Hartree
49	RY(10)C2 s(24.35%)p0.03(0.75%)d3.08(74.90%)	0.000000047	2.728150867 Hartree
50	RY(1)C3 s(5.77%)p12.89(74.41%)d3.43(19.82%)	0.003534222	1.251114221 Hartree
51	RY(2)C3 s(18.27%)p3.44(62.87%)d1.03(18.87%)	0.002250951	1.357403142 Hartree
52	RY(3)C3 s(1.09%)p57.18(62.09%)d33.91(36.82%)	0.001624691	1.574426608 Hartree
53	RY(4)C3 s(34.55%)p1.38(47.83%)d0.51(17.63%)	0.000486317	1.546233923 Hartree
54	RY(5)C3 s(0.91%)p18.25(16.68%)d90.18(82.41%)	0.000441928	2.008665404 Hartree
55	RY(6)C3 s(27.99%)p0.29(8.25%)d2.28(63.76%)	0.000043027	2.061755326 Hartree
56	RY(7)C3 s(1.56%)p9.41(14.72%)d53.50(83.72%)	0.000035826	2.051178709 Hartree
57	RY(8)C3 s(14.20%)p0.81(11.55%)d5.23(74.25%)	0.000001253	2.177152100 Hartree
58	RY(9)C3 s(95.21%)p0.02(1.78%)d0.03(3.02%)	0.000000172	4.113946306 Hartree
59	RY(10)C3 s(0.42%)p0.38(0.16%)d99.99(99.42%)	0.000000051	2.236164062 Hartree
60	RY(1)C4 s(5.67%)p16.07(91.10%)d0.57(3.23%)	0.002417298	0.990180094 Hartree
61	RY(2)C4 s(0.03%)p99.99(90.28%)d99.99(9.69%)	0.001273086	1.122297218 Hartree
62	RY(3)C4 s(2.51%)p37.61(94.57%)d1.16(2.91%)	0.000322187	0.923512854 Hartree
63	RY(4)C4 s(67.63%)p0.06(4.35%)d0.41(28.02%)	0.000037855	1.929193249 Hartree
64	RY(5)C4 s(12.39%)p0.39(4.87%)d6.68(82.74%)	0.000006060	1.950770464 Hartree
65	RY(6)C4 s(12.68%)p0.27(3.47%)d6.61(83.85%)	0.000002974	2.171195869 Hartree
66	RY(7)C4 s(40.17%)p0.10(4.16%)d1.39(55.67%)	0.000000129	3.085724817 Hartree
67	RY(8)C4 s(30.76%)p0.07(2.18%)d2.18(67.05%)	0.000000019	3.004984379 Hartree
68	RY(9)C4 s(27.32%)p0.17(4.64%)d2.49(68.04%)	0.000000578	2.736315981 Hartree
69	RY(10)C4 s(0.86%)p0.90(0.77%)d99.99(98.37%)	0.000000064	2.333560211 Hartree
70	RY(1)H5 s(100.00%)	0.001697148	0.936811346 Hartree
71	RY(1)H6 s(100.00%)	0.001891271	0.947043525 Hartree
72	RY(1)H7 s(100.00%)	0.002432422	0.887939057 Hartree
73	RY(1)H8 s(100.00%)	0.008258162	0.903553968 Hartree
74	RY(1)H9 s(100.00%)	0.002387624	0.854558450 Hartree
75	RY(1)H10 s(100.00%)	0.006676166	0.851271193 Hartree
76	RY(1)H11 s(100.00%)	0.001540698	0.797243249 Hartree
77	RY(1)H12 s(100.00%)	0.002573575	0.815242559 Hartree
78	RY(1)H13 s(100.00%)	0.001728796	0.811999390 Hartree

Natural Bond Orbitals

Display Range		- / 78
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	893	1.999994665	-10.021490429 Hartree
2	CR(1)C2	894	1.999994518	-9.988693040 Hartree
3	CR(1)C3	895	1.999994389	-9.960218881 Hartree
4	CR(1)C4	896	1.999992475	-9.858232334 Hartree
5	LP(1)C4	897	1.882724303	0.107438862 Hartree
6	BD(1)C1-C2	898, 899	1.993256426	-0.332478773 Hartree
7	BD(1)C1-H11	900, 901	1.992941755	-0.311808391 Hartree
8	BD(1)C1-H12	902, 903	1.992037068	-0.306706575 Hartree
9	BD(1)C1-H13	904, 905	1.991985025	-0.306737788 Hartree
10	BD(1)C2-C3	906, 907	1.983911543	-0.284342080 Hartree
11	BD(1)C2-H9	908, 909	1.980622468	-0.263456077 Hartree
12	BD(1)C2-H10	910, 911	1.980758330	-0.259443929 Hartree
13	BD(1)C3-C4	912, 913	1.985282454	-0.239919938 Hartree
14	BD(1)C3-H7	914, 915	1.979956934	-0.227154481 Hartree
15	BD(1)C3-H8	916, 917	1.984720286	-0.217929365 Hartree
16	BD(1)C4-H5	918, 919	1.982951506	-0.164919605 Hartree
17	BD(1)C4-H6	920, 921	1.985208474	-0.164412467 Hartree
18	BD*(1)C1-C2		0.014193842	0.567331649 Hartree
19	BD*(1)C1-H11		0.007723180	0.585713564 Hartree
20	BD*(1)C1-H12		0.011841006	0.595011740 Hartree
21	BD*(1)C1-H13		0.011032761	0.591692208 Hartree
22	BD*(1)C2-C3		0.029383696	0.596293870 Hartree
23	BD*(1)C2-H9		0.017261874	0.622687518 Hartree
24	BD*(1)C2-H10		0.022923906	0.642175875 Hartree
25	BD*(1)C3-C4		0.003716741	0.676177472 Hartree
26	BD*(1)C3-H7		0.020822050	0.634763006 Hartree
27	BD*(1)C3-H8		0.082303312	0.591623293 Hartree
28	BD*(1)C4-H5		0.003634058	0.681027752 Hartree
29	BD*(1)C4-H6		0.006345862	0.674217768 Hartree
30	RY(1)C1	922	0.002091201	1.038982402 Hartree
31	RY(2)C1	923	0.000854190	1.292574433 Hartree
32	RY(3)C1	924	0.000709356	1.062602839 Hartree
33	RY(4)C1	925	0.000169752	1.747164700 Hartree
34	RY(5)C1	926	0.000019201	1.876208787 Hartree
35	RY(6)C1	927	0.000007420	2.136392330 Hartree
36	RY(7)C1	928	0.000004546	2.532815297 Hartree
37	RY(8)C1	929	0.000001486	2.128311655 Hartree
38	RY(9)C1	930	0.000000021	3.195335859 Hartree
39	RY(10)C1	931	0.000000065	2.118422079 Hartree
40	RY(1)C2	932	0.002660500	1.049719092 Hartree
41	RY(2)C2	933	0.002089291	1.247185057 Hartree
42	RY(3)C2	934	0.001080917	1.121149585 Hartree
43	RY(4)C2	935	0.000652979	1.648503817 Hartree
44	RY(5)C2	936	0.000276847	2.053710512 Hartree
45	RY(6)C2	937	0.000159328	2.502088170 Hartree
46	RY(7)C2	938	0.000024257	2.732336631 Hartree
47	RY(8)C2	939	0.000018006	2.179784431 Hartree
48	RY(9)C2	940	0.000001130	2.786142778 Hartree
49	RY(10)C2	941	0.000000047	2.728150867 Hartree
50	RY(1)C3	942	0.003534222	1.251114221 Hartree
51	RY(2)C3	943	0.002250951	1.357403142 Hartree
52	RY(3)C3	944	0.001624691	1.574426608 Hartree
53	RY(4)C3	945	0.000486317	1.546233923 Hartree
54	RY(5)C3	946	0.000441928	2.008665404 Hartree
55	RY(6)C3	947	0.000043027	2.061755326 Hartree
56	RY(7)C3	948	0.000035826	2.051178709 Hartree
57	RY(8)C3	949	0.000001253	2.177152100 Hartree
58	RY(9)C3	950	0.000000172	4.113946306 Hartree
59	RY(10)C3	951	0.000000051	2.236164062 Hartree
60	RY(1)C4	952	0.002417298	0.990180094 Hartree
61	RY(2)C4	953	0.001273086	1.122297218 Hartree
62	RY(3)C4	954	0.000322187	0.923512854 Hartree
63	RY(4)C4	955	0.000037855	1.929193249 Hartree
64	RY(5)C4	956	0.000006060	1.950770464 Hartree
65	RY(6)C4	957	0.000002974	2.171195869 Hartree
66	RY(7)C4	958	0.000000129	3.085724817 Hartree
67	RY(8)C4	959	0.000000019	3.004984379 Hartree
68	RY(9)C4	960	0.000000578	2.736315981 Hartree
69	RY(10)C4	961	0.000000064	2.333560211 Hartree
70	RY(1)H5	962	0.001697148	0.936811346 Hartree
71	RY(1)H6	963	0.001891271	0.947043525 Hartree
72	RY(1)H7	964	0.002432422	0.887939057 Hartree
73	RY(1)H8	965	0.008258162	0.903553968 Hartree
74	RY(1)H9	966	0.002387624	0.854558450 Hartree
75	RY(1)H10	967	0.006676166	0.851271193 Hartree
76	RY(1)H11	968	0.001540698	0.797243249 Hartree
77	RY(1)H12	969	0.002573575	0.815242559 Hartree
78	RY(1)H13	970	0.001728796	0.811999390 Hartree

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