WebMO Job Summary

Overview

Quantity	Value
Route	#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C4H10O
Symmetry	C1
Basis	6-31G(d)
RHF Energy	-232.147945301 Hartree
MP2 Energy	-232.85563459155 Hartree
Dipole Moment	1.8227 Debye
Server	batch (369319)
CPU time	4.4 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.478406
2	C	-0.319924
3	C	0.165257
4	C	-0.492230
5	H	0.181193
6	H	0.144572
7	H	0.160845
8	H	0.167326
9	O	-0.746273
10	H	0.424854
11	H	0.139787
12	H	0.156860
13	H	0.156604
14	H	0.158228
15	H	0.181306

Molecular Orbitals

Display Range		- / 95
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-20.55609 Hartree
2	-	2	-11.27658 Hartree
3	-	2	-11.22211 Hartree
4	-	2	-11.21776 Hartree
5	-	2	-11.21000 Hartree
6	-	2	-1.34873 Hartree
7	-	2	-1.06033 Hartree
8	-	2	-0.98572 Hartree
9	-	2	-0.86576 Hartree
10	-	2	-0.80018 Hartree
11	-	2	-0.65144 Hartree
12	-	2	-0.64132 Hartree
13	-	2	-0.61533 Hartree
14	-	2	-0.57818 Hartree
15	-	2	-0.56681 Hartree
16	-	2	-0.52868 Hartree
17	-	2	-0.51504 Hartree
18	-	2	-0.49641 Hartree
19	-	2	-0.48184 Hartree
20	-	2	-0.46110 Hartree
21	-	2	-0.42838 Hartree
22	-	0	0.21327 Hartree
23	-	0	0.25732 Hartree
24	-	0	0.26785 Hartree
25	-	0	0.28724 Hartree
26	-	0	0.30127 Hartree
27	-	0	0.32031 Hartree
28	-	0	0.32922 Hartree
29	-	0	0.33105 Hartree
30	-	0	0.34017 Hartree
31	-	0	0.35318 Hartree
32	-	0	0.41977 Hartree
33	-	0	0.42575 Hartree
34	-	0	0.43782 Hartree
35	-	0	0.44539 Hartree
36	-	0	0.69272 Hartree
37	-	0	0.71614 Hartree
38	-	0	0.75601 Hartree
39	-	0	0.77907 Hartree
40	-	0	0.80956 Hartree
41	-	0	0.83476 Hartree
42	-	0	0.87939 Hartree
43	-	0	0.91177 Hartree
44	-	0	0.94784 Hartree
45	-	0	0.99787 Hartree
46	-	0	1.03375 Hartree
47	-	0	1.10904 Hartree
48	-	0	1.11461 Hartree
49	-	0	1.13578 Hartree
50	-	0	1.15608 Hartree
51	-	0	1.17418 Hartree
52	-	0	1.17883 Hartree
53	-	0	1.18835 Hartree
54	-	0	1.19373 Hartree
55	-	0	1.20509 Hartree
56	-	0	1.22302 Hartree
57	-	0	1.23292 Hartree
58	-	0	1.25962 Hartree
59	-	0	1.28955 Hartree
60	-	0	1.36935 Hartree
61	-	0	1.43380 Hartree
62	-	0	1.59604 Hartree
63	-	0	1.62920 Hartree
64	-	0	1.67241 Hartree
65	-	0	1.75208 Hartree
66	-	0	1.84706 Hartree
67	-	0	1.92654 Hartree
68	-	0	1.94640 Hartree
69	-	0	2.03962 Hartree
70	-	0	2.07946 Hartree
71	-	0	2.15350 Hartree
72	-	0	2.19533 Hartree
73	-	0	2.21149 Hartree
74	-	0	2.26048 Hartree
75	-	0	2.32046 Hartree
76	-	0	2.34387 Hartree
77	-	0	2.44753 Hartree
78	-	0	2.51499 Hartree
79	-	0	2.52902 Hartree
80	-	0	2.54822 Hartree
81	-	0	2.60009 Hartree
82	-	0	2.64516 Hartree
83	-	0	2.69773 Hartree
84	-	0	2.71599 Hartree
85	-	0	2.81142 Hartree
86	-	0	2.88964 Hartree
87	-	0	2.93483 Hartree
88	-	0	3.05038 Hartree
89	-	0	3.12604 Hartree
90	-	0	3.24061 Hartree
91	-	0	4.18375 Hartree
92	-	0	4.58705 Hartree
93	-	0	4.67821 Hartree
94	-	0	4.81221 Hartree
95	-	0	4.97313 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.63720
2	C	-0.45753
3	C	0.15025
4	C	-0.66314
5	H	0.22998
6	H	0.20431
7	H	0.21975
8	H	0.20900
9	O	-0.80489
10	H	0.47022
11	H	0.20393
12	H	0.21934
13	H	0.21195
14	H	0.21601
15	H	0.22804

Natural Atomic Orbitals

Display Range		- / 95
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999482776	-11.070181565 Hartree
2	C1 Val(2S)	1.094557216	-0.272026972 Hartree
3	C1 Ryd(3S)	0.000466009	1.501907131 Hartree
4	C1 Ryd(4S)	0.000008383	4.671820213 Hartree
5	C1 Val(2p)	1.107738869	-0.037458864 Hartree
6	C1 Ryd(3p)	0.002148726	0.839479838 Hartree
7	C1 Val(2p)	1.208252653	-0.057202039 Hartree
8	C1 Ryd(3p)	0.002014293	0.858449526 Hartree
9	C1 Val(2p)	1.214535094	-0.058525557 Hartree
10	C1 Ryd(3p)	0.001962080	0.869022683 Hartree
11	C1 Ryd(3d)	0.001133483	2.403500778 Hartree
12	C1 Ryd(3d)	0.000802590	2.299457092 Hartree
13	C1 Ryd(3d)	0.000633020	2.229271542 Hartree
14	C1 Ryd(3d)	0.001467065	2.444798573 Hartree
15	C1 Ryd(3d)	0.001994640	2.527472952 Hartree
16	C2 Cor(1S)	1.999305426	-11.074405571 Hartree
17	C2 Val(2S)	1.038487438	-0.254829569 Hartree
18	C2 Ryd(3S)	0.001076991	1.588739974 Hartree
19	C2 Ryd(4S)	0.000013372	4.722068454 Hartree
20	C2 Val(2p)	1.049819424	-0.042324457 Hartree
21	C2 Ryd(3p)	0.002495879	0.888880414 Hartree
22	C2 Val(2p)	1.169724817	-0.059211933 Hartree
23	C2 Ryd(3p)	0.002406692	0.920714743 Hartree
24	C2 Val(2p)	1.185335872	-0.060587473 Hartree
25	C2 Ryd(3p)	0.002554356	0.954123044 Hartree
26	C2 Ryd(3d)	0.001089360	2.472613700 Hartree
27	C2 Ryd(3d)	0.000745317	2.335488494 Hartree
28	C2 Ryd(3d)	0.000619965	2.279762894 Hartree
29	C2 Ryd(3d)	0.001654759	2.490291306 Hartree
30	C2 Ryd(3d)	0.002200712	2.546351653 Hartree
31	C3 Cor(1S)	1.999121394	-11.141892250 Hartree
32	C3 Val(2S)	0.945482683	-0.206224968 Hartree
33	C3 Ryd(3S)	0.001623397	1.571113548 Hartree
34	C3 Ryd(4S)	0.000057986	4.746087704 Hartree
35	C3 Val(2p)	1.018490856	-0.027855920 Hartree
36	C3 Ryd(3p)	0.003048287	0.968075165 Hartree
37	C3 Val(2p)	0.726830393	0.046858973 Hartree
38	C3 Ryd(3p)	0.006580961	0.925503355 Hartree
39	C3 Val(2p)	1.135890936	-0.052764216 Hartree
40	C3 Ryd(3p)	0.002697592	1.029047205 Hartree
41	C3 Ryd(3d)	0.002432199	2.520606526 Hartree
42	C3 Ryd(3d)	0.000841522	2.356736471 Hartree
43	C3 Ryd(3d)	0.001442754	2.349047426 Hartree
44	C3 Ryd(3d)	0.002337408	2.543333710 Hartree
45	C3 Ryd(3d)	0.002876029	2.570588799 Hartree
46	C4 Cor(1S)	1.999423162	-11.075894262 Hartree
47	C4 Val(2S)	1.103218753	-0.289855203 Hartree
48	C4 Ryd(3S)	0.000465699	1.487494477 Hartree
49	C4 Ryd(4S)	0.000008844	4.667004981 Hartree
50	C4 Val(2p)	1.132304035	-0.059711059 Hartree
51	C4 Ryd(3p)	0.001775355	0.812240657 Hartree
52	C4 Val(2p)	1.202603495	-0.068288352 Hartree
53	C4 Ryd(3p)	0.002093985	0.862895289 Hartree
54	C4 Val(2p)	1.213476890	-0.070717319 Hartree
55	C4 Ryd(3p)	0.001699141	0.863725101 Hartree
56	C4 Ryd(3d)	0.001235374	2.429355514 Hartree
57	C4 Ryd(3d)	0.000670525	2.275936085 Hartree
58	C4 Ryd(3d)	0.000722057	2.274153034 Hartree
59	C4 Ryd(3d)	0.001420780	2.410343201 Hartree
60	C4 Ryd(3d)	0.002025436	2.518071395 Hartree
61	H5 Val(1S)	0.769061033	0.182127940 Hartree
62	H5 Ryd(2S)	0.000962862	0.822699234 Hartree
63	H6 Val(1S)	0.794561542	0.148120648 Hartree
64	H6 Ryd(2S)	0.001132600	0.842025691 Hartree
65	H7 Val(1S)	0.779575148	0.163492220 Hartree
66	H7 Ryd(2S)	0.000675661	0.829838473 Hartree
67	H8 Val(1S)	0.789226070	0.182043527 Hartree
68	H8 Ryd(2S)	0.001772719	0.806477152 Hartree
69	O9 Cor(1S)	1.999836544	-20.353433537 Hartree
70	O9 Val(2S)	1.685769449	-1.123272300 Hartree
71	O9 Ryd(3S)	0.001055005	1.683492623 Hartree
72	O9 Ryd(4S)	0.000016049	4.065670432 Hartree
73	O9 Val(2p)	1.962008580	-0.471402522 Hartree
74	O9 Ryd(3p)	0.002312138	1.340850272 Hartree
75	O9 Val(2p)	1.595022017	-0.377819224 Hartree
76	O9 Ryd(3p)	0.001633917	1.367002294 Hartree
77	O9 Val(2p)	1.548382681	-0.344040481 Hartree
78	O9 Ryd(3p)	0.001467817	1.487738441 Hartree
79	O9 Ryd(3d)	0.001163361	2.329860148 Hartree
80	O9 Ryd(3d)	0.000782382	2.158575971 Hartree
81	O9 Ryd(3d)	0.001210602	2.399073837 Hartree
82	O9 Ryd(3d)	0.001853623	2.647963131 Hartree
83	O9 Ryd(3d)	0.002371593	2.746055905 Hartree
84	H10 Val(1S)	0.528259104	0.291905297 Hartree
85	H10 Ryd(2S)	0.001525607	0.817291367 Hartree
86	H11 Val(1S)	0.794397363	0.154456213 Hartree
87	H11 Ryd(2S)	0.001676324	0.847519131 Hartree
88	H12 Val(1S)	0.779478084	0.169961532 Hartree
89	H12 Ryd(2S)	0.001186672	0.836262441 Hartree
90	H13 Val(1S)	0.787164538	0.171963406 Hartree
91	H13 Ryd(2S)	0.000886524	0.842849484 Hartree
92	H14 Val(1S)	0.783334657	0.176829519 Hartree
93	H14 Ryd(2S)	0.000651766	0.824972528 Hartree
94	H15 Val(1S)	0.770795908	0.193085758 Hartree
95	H15 Ryd(2S)	0.001164853	0.851914162 Hartree

Natural Hybrid Orbitals

Display Range		- / 95
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(28.01%)p2.57(71.88%)d0.00(0.11%)	0.982316688	-0.050132830 Hartree
2	BD(1)C2(C1) 2s(27.61%)p2.62(72.29%)d0.00(0.10%)	1.014855787	-0.072828708 Hartree
3	BD(1)C1(H13) 1s(23.65%)p3.22(76.23%)d0.01(0.13%)	1.210615502	-0.115708645 Hartree
4	BD(1)H13(C1) 13s(100.00%)	0.787163945	0.172564880 Hartree
5	BD(1)C1(H14) 1s(24.10%)p3.14(75.78%)d0.01(0.12%)	1.211892505	-0.114234344 Hartree
6	BD(1)H14(C1) 14s(100.00%)	0.783334617	0.176985831 Hartree
7	BD(1)C1(H15) 1s(24.24%)p3.12(75.64%)d0.01(0.12%)	1.227312476	-0.119530764 Hartree
8	BD(1)H15(C1) 15s(100.00%)	0.770794500	0.194029556 Hartree
9	BD(1)C2(C3) 2s(27.31%)p2.66(72.57%)d0.00(0.11%)	1.020655967	-0.079690199 Hartree
10	BD(1)C3(C2) 3s(28.67%)p2.48(71.20%)d0.00(0.13%)	0.991388029	-0.065894793 Hartree
11	BD(1)C2(H11) 2s(22.19%)p3.50(77.68%)d0.01(0.13%)	1.202180037	-0.118880693 Hartree
12	BD(1)H11(C2) 11s(100.00%)	0.794391681	0.156307266 Hartree
13	BD(1)C2(H12) 2s(22.91%)p3.36(76.95%)d0.01(0.13%)	1.212603206	-0.119815945 Hartree
14	BD(1)H12(C2) 12s(100.00%)	0.779476222	0.171041183 Hartree
15	BD(1)C3(C4) 3s(28.46%)p2.51(71.41%)d0.00(0.13%)	0.992926106	-0.070001460 Hartree
16	BD(1)C4(C3) 4s(28.48%)p2.51(71.41%)d0.00(0.11%)	1.015429840	-0.078284761 Hartree
17	BD(1)C3(H8) 3s(23.54%)p3.24(76.30%)d0.01(0.16%)	1.206250585	-0.116501540 Hartree
18	BD(1)H8(C3) 8s(100.00%)	0.789212390	0.184951142 Hartree
19	BD(1)C3(O9) 3s(19.36%)p4.15(80.25%)d0.02(0.39%)	0.645335015	0.047790523 Hartree
20	BD(1)O9(C3) 9s(32.25%)p2.10(67.62%)d0.00(0.13%)	1.371866706	-0.527642647 Hartree
21	BD(1)C4(H5) 4s(24.25%)p3.12(75.63%)d0.00(0.12%)	1.226035459	-0.129223692 Hartree
22	BD(1)H5(C4) 5s(100.00%)	0.769060718	0.182573944 Hartree
23	BD(1)C4(H6) 4s(23.25%)p3.30(76.62%)d0.01(0.13%)	1.203677238	-0.127436603 Hartree
24	BD(1)H6(C4) 6s(100.00%)	0.794560221	0.149005754 Hartree
25	BD(1)C4(H7) 4s(24.00%)p3.16(75.87%)d0.01(0.12%)	1.213718841	-0.128362285 Hartree
26	BD(1)H7(C4) 7s(100.00%)	0.779575087	0.163685703 Hartree
27	BD(1)O9(H10) 9s(20.35%)p3.91(79.49%)d0.01(0.16%)	1.470650288	-0.485167099 Hartree
28	BD(1)H10(O9) 10s(100.00%)	0.528248491	0.295403223 Hartree
29	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999483135	-11.069961049 Hartree
30	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999305888	-11.074319574 Hartree
31	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999125441	-11.141879296 Hartree
32	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999424023	-11.075748088 Hartree
33	CR(1)O9 s(100.00%)p0.00(0.00%)	1.999837062	-20.353791190 Hartree
34	LP(1)O9 s(47.36%)p1.11(52.58%)d0.00(0.06%)	1.986125640	-0.827845303 Hartree
35	LP(2)O9 s(0.02%)p99.99(99.89%)d3.88(0.09%)	1.971963670	-0.476101631 Hartree
36	RY*(1)C1 s(3.05%)p30.06(91.54%)d1.78(5.41%)	0.003112212	1.081560381 Hartree
37	RY*(2)C1 s(0.02%)p99.99(87.90%)d99.99(12.08%)	0.001910870	1.080494094 Hartree
38	RY*(3)C1 s(13.47%)p6.06(81.66%)d0.36(4.87%)	0.000348797	0.941912350 Hartree
39	RY*(4)C1 s(68.00%)p0.20(13.66%)d0.27(18.34%)	0.000170474	1.709118382 Hartree
40	RY*(5)C1 s(13.40%)p0.55(7.33%)d5.91(79.27%)	0.000014317	2.211161209 Hartree
41	RY*(6)C1 s(0.01%)p99.99(5.07%)d99.99(94.92%)	0.000007805	2.323778335 Hartree
42	RY*(7)C1 s(0.06%)p90.56(5.63%)d99.99(94.30%)	0.000004554	2.216703644 Hartree
43	RY*(8)C1 s(0.40%)p2.26(0.89%)d99.99(98.71%)	0.000000968	2.173071714 Hartree
44	RY*(9)C1 s(98.22%)p0.01(0.79%)d0.01(0.99%)	0.000000532	4.547273346 Hartree
45	RY*(10)C1 s(3.37%)p1.79(6.01%)d26.91(90.62%)	0.000006063	2.334279508 Hartree
46	RY*(1)C2 s(0.13%)p99.99(92.05%)d59.91(7.82%)	0.003482006	1.226521199 Hartree
47	RY*(2)C2 s(9.01%)p9.66(87.02%)d0.44(3.97%)	0.002700775	1.069905965 Hartree
48	RY*(3)C2 s(9.57%)p6.88(65.88%)d2.57(24.55%)	0.000960682	1.296498316 Hartree
49	RY*(4)C2 s(79.46%)p0.12(9.84%)d0.13(10.70%)	0.000342650	1.653998119 Hartree
50	RY*(5)C2 s(1.51%)p14.18(21.41%)d51.06(77.09%)	0.000180473	2.094135644 Hartree
51	RY*(6)C2 s(0.18%)p36.43(6.61%)d99.99(93.20%)	0.000114265	2.127774871 Hartree
52	RY*(7)C2 s(0.31%)p11.04(3.40%)d99.99(96.29%)	0.000078401	2.524034446 Hartree
53	RY*(8)C2 s(7.17%)p1.71(12.24%)d11.24(80.59%)	0.000065229	2.402468107 Hartree
54	RY*(9)C2 s(92.57%)p0.01(1.33%)d0.07(6.10%)	0.000001895	4.521295258 Hartree
55	RY*(10)C2 s(0.07%)p10.06(0.72%)d99.99(99.21%)	0.000003119	2.256578867 Hartree
56	RY*(1)C3 s(8.92%)p10.06(89.69%)d0.16(1.39%)	0.006013286	1.028343308 Hartree
57	RY*(2)C3 s(2.46%)p35.07(86.22%)d4.61(11.32%)	0.003033652	1.206959409 Hartree
58	RY*(3)C3 s(1.93%)p37.04(71.65%)d13.65(26.41%)	0.002348739	1.444666988 Hartree
59	RY*(4)C3 s(0.14%)p63.80(8.85%)d99.99(91.01%)	0.001465659	2.365910665 Hartree
60	RY*(5)C3 s(1.05%)p10.08(10.56%)d84.43(88.40%)	0.000828916	2.162750025 Hartree
61	RY*(6)C3 s(5.51%)p0.41(2.27%)d16.73(92.22%)	0.000580698	2.508771679 Hartree
62	RY*(7)C3 s(80.03%)p0.11(9.08%)d0.14(10.89%)	0.000235271	1.735898123 Hartree
63	RY*(8)C3 s(0.12%)p14.76(1.70%)d99.99(98.18%)	0.000158568	2.356256039 Hartree
64	RY*(9)C3 s(36.94%)p0.39(14.26%)d1.32(48.80%)	0.000059558	2.970381857 Hartree
65	RY*(10)C3 s(62.88%)p0.10(6.56%)d0.49(30.56%)	0.000004874	3.764809998 Hartree
66	RY*(1)C4 s(2.23%)p40.30(89.70%)d3.63(8.08%)	0.002491711	1.092697572 Hartree
67	RY*(2)C4 s(0.02%)p99.99(94.38%)d99.99(5.60%)	0.001623028	0.988638399 Hartree
68	RY*(3)C4 s(50.00%)p0.85(42.64%)d0.15(7.36%)	0.000451563	1.251639552 Hartree
69	RY*(4)C4 s(22.63%)p2.03(45.92%)d1.39(31.45%)	0.000185614	1.489647322 Hartree
70	RY*(5)C4 s(10.77%)p0.98(10.53%)d7.30(78.70%)	0.000086188	2.248681507 Hartree
71	RY*(6)C4 s(3.37%)p1.01(3.39%)d27.64(93.23%)	0.000004103	2.360317804 Hartree
72	RY*(7)C4 s(3.27%)p2.02(6.58%)d27.61(90.15%)	0.000005860	2.194025889 Hartree
73	RY*(8)C4 s(0.96%)p0.76(0.73%)d99.99(98.31%)	0.000003489	2.184952998 Hartree
74	RY*(9)C4 s(97.51%)p0.01(0.99%)d0.02(1.49%)	0.000000308	4.527155974 Hartree
75	RY*(10)C4 s(9.26%)p0.60(5.59%)d9.19(85.15%)	0.000006268	2.238051952 Hartree
76	RY*(1)H5 s(100.00%)	0.000963177	0.822253230 Hartree
77	RY*(1)H6 s(100.00%)	0.001133921	0.841140586 Hartree
78	RY*(1)H7 s(100.00%)	0.000675722	0.829644989 Hartree
79	RY*(1)H8 s(100.00%)	0.001786399	0.803569536 Hartree
80	RY*(1)O9 s(0.28%)p99.99(96.99%)d9.81(2.73%)	0.002216781	1.337891916 Hartree
81	RY*(2)O9 s(9.63%)p8.34(80.31%)d1.04(10.06%)	0.001442192	1.521881925 Hartree
82	RY*(3)O9 s(63.47%)p0.53(33.75%)d0.04(2.77%)	0.000731226	1.821470687 Hartree
83	RY*(4)O9 s(12.57%)p5.47(68.72%)d1.49(18.71%)	0.000034100	1.614887103 Hartree
84	RY*(5)O9 s(99.73%)p0.00(0.17%)d0.00(0.10%)	0.000000167	4.101811322 Hartree
85	RY*(6)O9 s(0.02%)p99.99(2.89%)d99.99(97.09%)	0.000002357	2.332404338 Hartree
86	RY*(7)O9 s(0.03%)p9.22(0.29%)d99.99(99.68%)	0.000002987	2.152026581 Hartree
87	RY*(8)O9 s(0.01%)p99.99(3.54%)d99.99(96.45%)	0.000002307	2.379976814 Hartree
88	RY*(9)O9 s(8.85%)p0.95(8.40%)d9.35(82.75%)	0.000006173	2.335539239 Hartree
89	RY*(10)O9 s(5.41%)p1.00(5.39%)d16.50(89.21%)	0.000004102	2.628972935 Hartree
90	RY*(1)H10 s(100.00%)	0.001536220	0.813793441 Hartree
91	RY*(1)H11 s(100.00%)	0.001682006	0.845668078 Hartree
92	RY*(1)H12 s(100.00%)	0.001188534	0.835182790 Hartree
93	RY*(1)H13 s(100.00%)	0.000887117	0.842248010 Hartree
94	RY*(1)H14 s(100.00%)	0.000651806	0.824816216 Hartree
95	RY*(1)H15 s(100.00%)	0.001166260	0.850970365 Hartree

Natural Bond Orbitals

Display Range		- / 95
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	96, 97	1.991405094	-0.785944078 Hartree
2	BD(1)C1-H13	98, 99	1.991522841	-0.660918416 Hartree
3	BD(1)C1-H14	100, 101	1.991470241	-0.663032713 Hartree
4	BD(1)C1-H15	102, 103	1.991425639	-0.660220174 Hartree
5	BD(1)C2-C3	104, 105	1.986319278	-0.799887152 Hartree
6	BD(1)C2-H11	106, 107	1.982928063	-0.660624460 Hartree
7	BD(1)C2-H12	108, 109	1.981247973	-0.662344887 Hartree
8	BD(1)C3-C4	110, 111	1.990821762	-0.806361730 Hartree
9	BD(1)C3-H8	112, 113	1.974027281	-0.667026541 Hartree
10	BD(1)C3-O9	114, 115	1.994280228	-1.043447463 Hartree
11	BD(1)C4-H5	116, 117	1.990819856	-0.670752516 Hartree
12	BD(1)C4-H6	118, 119	1.990946976	-0.673361501 Hartree
13	BD(1)C4-H7	120, 121	1.988224929	-0.674763257 Hartree
14	BD(1)O9-H10	122, 123	1.991153307	-0.907081104 Hartree
15	CR(1)C1	124	1.999483135	-11.069961049 Hartree
16	CR(1)C2	125	1.999305888	-11.074319574 Hartree
17	CR(1)C3	126	1.999125441	-11.141879296 Hartree
18	CR(1)C4	127	1.999424023	-11.075748088 Hartree
19	CR(1)O9	128	1.999837062	-20.353791190 Hartree
20	LP(1)O9	129	1.986125640	-0.827845303 Hartree
21	LP(2)O9	130	1.971963670	-0.476101631 Hartree
22	RY*(1)C1	131	0.003112212	1.081560381 Hartree
23	RY*(2)C1	132	0.001910870	1.080494094 Hartree
24	RY*(3)C1	133	0.000348797	0.941912350 Hartree
25	RY*(4)C1	134	0.000170474	1.709118382 Hartree
26	RY*(5)C1	135	0.000014317	2.211161209 Hartree
27	RY*(6)C1	136	0.000007805	2.323778335 Hartree
28	RY*(7)C1	137	0.000004554	2.216703644 Hartree
29	RY*(8)C1	138	0.000000968	2.173071714 Hartree
30	RY*(9)C1	139	0.000000532	4.547273346 Hartree
31	RY*(10)C1	140	0.000006063	2.334279508 Hartree
32	RY*(1)C2	141	0.003482006	1.226521199 Hartree
33	RY*(2)C2	142	0.002700775	1.069905965 Hartree
34	RY*(3)C2	143	0.000960682	1.296498316 Hartree
35	RY*(4)C2	144	0.000342650	1.653998119 Hartree
36	RY*(5)C2	145	0.000180473	2.094135644 Hartree
37	RY*(6)C2	146	0.000114265	2.127774871 Hartree
38	RY*(7)C2	147	0.000078401	2.524034446 Hartree
39	RY*(8)C2	148	0.000065229	2.402468107 Hartree
40	RY*(9)C2	149	0.000001895	4.521295258 Hartree
41	RY*(10)C2	150	0.000003119	2.256578867 Hartree
42	RY*(1)C3	151	0.006013286	1.028343308 Hartree
43	RY*(2)C3	152	0.003033652	1.206959409 Hartree
44	RY*(3)C3	153	0.002348739	1.444666988 Hartree
45	RY*(4)C3	154	0.001465659	2.365910665 Hartree
46	RY*(5)C3	155	0.000828916	2.162750025 Hartree
47	RY*(6)C3	156	0.000580698	2.508771679 Hartree
48	RY*(7)C3	157	0.000235271	1.735898123 Hartree
49	RY*(8)C3	158	0.000158568	2.356256039 Hartree
50	RY*(9)C3	159	0.000059558	2.970381857 Hartree
51	RY*(10)C3	160	0.000004874	3.764809998 Hartree
52	RY*(1)C4	161	0.002491711	1.092697572 Hartree
53	RY*(2)C4	162	0.001623028	0.988638399 Hartree
54	RY*(3)C4	163	0.000451563	1.251639552 Hartree
55	RY*(4)C4	164	0.000185614	1.489647322 Hartree
56	RY*(5)C4	165	0.000086188	2.248681507 Hartree
57	RY*(6)C4	166	0.000004103	2.360317804 Hartree
58	RY*(7)C4	167	0.000005860	2.194025889 Hartree
59	RY*(8)C4	168	0.000003489	2.184952998 Hartree
60	RY*(9)C4	169	0.000000308	4.527155974 Hartree
61	RY*(10)C4	170	0.000006268	2.238051952 Hartree
62	RY*(1)H5	171	0.000963177	0.822253230 Hartree
63	RY*(1)H6	172	0.001133921	0.841140586 Hartree
64	RY*(1)H7	173	0.000675722	0.829644989 Hartree
65	RY*(1)H8	174	0.001786399	0.803569536 Hartree
66	RY*(1)O9	175	0.002216781	1.337891916 Hartree
67	RY*(2)O9	176	0.001442192	1.521881925 Hartree
68	RY*(3)O9	177	0.000731226	1.821470687 Hartree
69	RY*(4)O9	178	0.000034100	1.614887103 Hartree
70	RY*(5)O9	179	0.000000167	4.101811322 Hartree
71	RY*(6)O9	180	0.000002357	2.332404338 Hartree
72	RY*(7)O9	181	0.000002987	2.152026581 Hartree
73	RY*(8)O9	182	0.000002307	2.379976814 Hartree
74	RY*(9)O9	183	0.000006173	2.335539239 Hartree
75	RY*(10)O9	184	0.000004102	2.628972935 Hartree
76	RY*(1)H10	185	0.001536220	0.813793441 Hartree
77	RY*(1)H11	186	0.001682006	0.845668078 Hartree
78	RY*(1)H12	187	0.001188534	0.835182790 Hartree
79	RY*(1)H13	188	0.000887117	0.842248010 Hartree
80	RY*(1)H14	189	0.000651806	0.824816216 Hartree
81	RY*(1)H15	190	0.001166260	0.850970365 Hartree
82	BD*(1)C1-C2		0.005767380	0.662982540 Hartree
83	BD*(1)C1-H13		0.006256606	0.717774651 Hartree
84	BD*(1)C1-H14		0.003756880	0.725784200 Hartree
85	BD*(1)C1-H15		0.006681337	0.734718966 Hartree
86	BD*(1)C2-C3		0.025724717	0.654302161 Hartree
87	BD*(1)C2-H11		0.013643655	0.698051033 Hartree
88	BD*(1)C2-H12		0.010831454	0.713570125 Hartree
89	BD*(1)C3-C4		0.017534183	0.658075509 Hartree
90	BD*(1)C3-H8		0.021435694	0.735476144 Hartree
91	BD*(1)C3-O9		0.022921493	0.563595340 Hartree
92	BD*(1)C4-H5		0.004276321	0.724102768 Hartree
93	BD*(1)C4-H6		0.007290482	0.694930651 Hartree
94	BD*(1)C4-H7		0.005069000	0.710086675 Hartree
95	BD*(1)O9-H10		0.007745471	0.717317229 Hartree

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