WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C4H8O
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-232.429116672 Hartree
Dipole Moment	1.9689 Debye
Server	batch (126984)
CPU time	33.9 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.127868
2	O	-0.463186
3	C	0.326457
4	C	-0.470780
5	H	0.147448
6	H	0.157706
7	H	0.155359
8	C	-0.470780
9	H	0.147448
10	H	0.155359
11	H	0.157706
12	H	0.142565
13	H	0.142565

Molecular Orbitals

Display Range		- / 91
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.14619 Hartree
2	-	2	-10.24468 Hartree
3	-	2	-10.22988 Hartree
4	-	2	-10.18179 Hartree
5	-	2	-10.18178 Hartree
6	-	2	-1.05964 Hartree
7	-	2	-0.76497 Hartree
8	-	2	-0.69868 Hartree
9	-	2	-0.65472 Hartree
10	-	2	-0.55895 Hartree
11	-	2	-0.48613 Hartree
12	-	2	-0.46647 Hartree
13	-	2	-0.43955 Hartree
14	-	2	-0.41106 Hartree
15	-	2	-0.39426 Hartree
16	-	2	-0.38382 Hartree
17	-	2	-0.35807 Hartree
18	-	2	-0.35623 Hartree
19	-	2	-0.28843 Hartree
20	-	2	-0.25877 Hartree
21	-	0	0.09212 Hartree
22	-	0	0.10600 Hartree
23	-	0	0.11958 Hartree
24	-	0	0.14597 Hartree
25	-	0	0.14679 Hartree
26	-	0	0.15791 Hartree
27	-	0	0.15881 Hartree
28	-	0	0.18726 Hartree
29	-	0	0.19092 Hartree
30	-	0	0.20749 Hartree
31	-	0	0.21643 Hartree
32	-	0	0.28548 Hartree
33	-	0	0.32056 Hartree
34	-	0	0.48499 Hartree
35	-	0	0.52127 Hartree
36	-	0	0.52207 Hartree
37	-	0	0.53883 Hartree
38	-	0	0.56271 Hartree
39	-	0	0.58167 Hartree
40	-	0	0.63384 Hartree
41	-	0	0.68865 Hartree
42	-	0	0.71447 Hartree
43	-	0	0.73496 Hartree
44	-	0	0.77659 Hartree
45	-	0	0.78696 Hartree
46	-	0	0.81512 Hartree
47	-	0	0.86883 Hartree
48	-	0	0.89086 Hartree
49	-	0	0.90306 Hartree
50	-	0	0.91080 Hartree
51	-	0	0.93518 Hartree
52	-	0	0.94635 Hartree
53	-	0	0.95994 Hartree
54	-	0	0.96919 Hartree
55	-	0	0.97506 Hartree
56	-	0	1.04528 Hartree
57	-	0	1.10880 Hartree
58	-	0	1.22533 Hartree
59	-	0	1.40705 Hartree
60	-	0	1.40759 Hartree
61	-	0	1.44083 Hartree
62	-	0	1.48464 Hartree
63	-	0	1.62634 Hartree
64	-	0	1.65673 Hartree
65	-	0	1.76026 Hartree
66	-	0	1.76466 Hartree
67	-	0	1.85041 Hartree
68	-	0	1.85538 Hartree
69	-	0	1.98645 Hartree
70	-	0	2.01402 Hartree
71	-	0	2.05329 Hartree
72	-	0	2.12795 Hartree
73	-	0	2.13677 Hartree
74	-	0	2.20023 Hartree
75	-	0	2.22148 Hartree
76	-	0	2.22190 Hartree
77	-	0	2.29401 Hartree
78	-	0	2.33295 Hartree
79	-	0	2.38709 Hartree
80	-	0	2.38905 Hartree
81	-	0	2.49939 Hartree
82	-	0	2.58545 Hartree
83	-	0	2.69344 Hartree
84	-	0	2.80047 Hartree
85	-	0	2.87029 Hartree
86	-	0	2.95383 Hartree
87	-	0	3.79602 Hartree
88	-	0	4.15892 Hartree
89	-	0	4.26743 Hartree
90	-	0	4.27552 Hartree
91	-	0	4.56594 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.13467
2	O	-0.55234
3	C	0.22813
4	C	-0.69668
5	H	0.23598
6	H	0.24322
7	H	0.23833
8	C	-0.69668
9	H	0.23598
10	H	0.23833
11	H	0.24322
12	H	0.20860
13	H	0.20860

Natural Atomic Orbitals

Display Range		- / 91
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999996245	-10.229854706 Hartree
2	C1 Val(2s)	1.039194474	-0.178747650 Hartree
3	C1 Ryd(3s)	0.001593275	1.124780596 Hartree
4	C1 Ryd(4s)	0.000036180	4.196542238 Hartree
5	C1 Val(2p)	0.770922093	-0.047506443 Hartree
6	C1 Ryd(3p)	0.003247515	0.555823103 Hartree
7	C1 Val(2p)	1.084949724	-0.068587028 Hartree
8	C1 Ryd(3p)	0.000967197	0.533672578 Hartree
9	C1 Val(2p)	1.222637020	-0.079051124 Hartree
10	C1 Ryd(3p)	0.003133184	0.881024343 Hartree
11	C1 Ryd(3d)	0.001560046	2.072075842 Hartree
12	C1 Ryd(3d)	0.002098894	2.005068732 Hartree
13	C1 Ryd(3d)	0.000802297	2.051274827 Hartree
14	C1 Ryd(3d)	0.001777502	2.233863465 Hartree
15	C1 Ryd(3d)	0.001749944	2.142137453 Hartree
16	O2 Cor(1s)	1.999998893	-19.145985059 Hartree
17	O2 Val(2s)	1.716620069	-0.703610674 Hartree
18	O2 Ryd(3s)	0.000714363	1.791584183 Hartree
19	O2 Ryd(4s)	0.000011925	3.672100878 Hartree
20	O2 Val(2p)	1.455367857	-0.270222713 Hartree
21	O2 Ryd(3p)	0.001051344	1.080683571 Hartree
22	O2 Val(2p)	1.443301338	-0.239971489 Hartree
23	O2 Ryd(3p)	0.001449352	1.171820542 Hartree
24	O2 Val(2p)	1.919771963	-0.269480209 Hartree
25	O2 Ryd(3p)	0.002020495	1.070729385 Hartree
26	O2 Ryd(3d)	0.003387194	2.263357363 Hartree
27	O2 Ryd(3d)	0.003096152	1.988673020 Hartree
28	O2 Ryd(3d)	0.000475787	2.060757996 Hartree
29	O2 Ryd(3d)	0.003304273	2.237880266 Hartree
30	O2 Ryd(3d)	0.001771000	2.147867170 Hartree
31	C3 Cor(1s)	1.999996019	-10.244647368 Hartree
32	C3 Val(2s)	0.894355631	-0.132931740 Hartree
33	C3 Ryd(3s)	0.002525516	1.243833746 Hartree
34	C3 Ryd(4s)	0.000099862	4.460437362 Hartree
35	C3 Val(2p)	0.894117075	-0.071308409 Hartree
36	C3 Ryd(3p)	0.002451017	0.709387903 Hartree
37	C3 Val(2p)	0.903731363	-0.031601070 Hartree
38	C3 Ryd(3p)	0.005017571	0.818574753 Hartree
39	C3 Val(2p)	1.058960600	-0.049362586 Hartree
40	C3 Ryd(3p)	0.003343998	0.943111275 Hartree
41	C3 Ryd(3d)	0.002081278	2.253756360 Hartree
42	C3 Ryd(3d)	0.000745416	1.952347333 Hartree
43	C3 Ryd(3d)	0.001701808	2.303653956 Hartree
44	C3 Ryd(3d)	0.001303662	2.148669964 Hartree
45	C3 Ryd(3d)	0.001439161	2.287862903 Hartree
46	C4 Cor(1s)	1.999997209	-10.181762971 Hartree
47	C4 Val(2s)	1.106202043	-0.185029469 Hartree
48	C4 Ryd(3s)	0.000268486	1.297053617 Hartree
49	C4 Ryd(4s)	0.000028274	4.232074678 Hartree
50	C4 Val(2p)	1.242165163	-0.085858423 Hartree
51	C4 Ryd(3p)	0.001156967	0.668668845 Hartree
52	C4 Val(2p)	1.205412832	-0.078370145 Hartree
53	C4 Ryd(3p)	0.001961449	0.631689317 Hartree
54	C4 Val(2p)	1.133889383	-0.067520079 Hartree
55	C4 Ryd(3p)	0.001303133	0.589670519 Hartree
56	C4 Ryd(3d)	0.001606343	2.173098956 Hartree
57	C4 Ryd(3d)	0.000135807	1.803530145 Hartree
58	C4 Ryd(3d)	0.001140896	2.226624001 Hartree
59	C4 Ryd(3d)	0.000383690	1.960972432 Hartree
60	C4 Ryd(3d)	0.001030868	2.163340315 Hartree
61	H5 Val(1s)	0.763110826	0.089429312 Hartree
62	H5 Ryd(2s)	0.000913612	0.665352003 Hartree
63	H6 Val(1s)	0.755755546	0.102072911 Hartree
64	H6 Ryd(2s)	0.001029055	0.670759208 Hartree
65	H7 Val(1s)	0.760476744	0.095698327 Hartree
66	H7 Ryd(2s)	0.001195753	0.670285435 Hartree
67	C8 Cor(1s)	1.999997209	-10.181762971 Hartree
68	C8 Val(2s)	1.106202043	-0.185029469 Hartree
69	C8 Ryd(3s)	0.000268486	1.297053617 Hartree
70	C8 Ryd(4s)	0.000028274	4.232074678 Hartree
71	C8 Val(2p)	1.242165163	-0.085858423 Hartree
72	C8 Ryd(3p)	0.001156967	0.668668845 Hartree
73	C8 Val(2p)	1.205412832	-0.078370145 Hartree
74	C8 Ryd(3p)	0.001961449	0.631689317 Hartree
75	C8 Val(2p)	1.133889383	-0.067520079 Hartree
76	C8 Ryd(3p)	0.001303133	0.589670519 Hartree
77	C8 Ryd(3d)	0.001606343	2.173098956 Hartree
78	C8 Ryd(3d)	0.000135807	1.803530145 Hartree
79	C8 Ryd(3d)	0.001140896	2.226624001 Hartree
80	C8 Ryd(3d)	0.000383690	1.960972432 Hartree
81	C8 Ryd(3d)	0.001030868	2.163340315 Hartree
82	H9 Val(1s)	0.763110826	0.089429312 Hartree
83	H9 Ryd(2s)	0.000913612	0.665352003 Hartree
84	H10 Val(1s)	0.760476744	0.095698327 Hartree
85	H10 Ryd(2s)	0.001195753	0.670285435 Hartree
86	H11 Val(1s)	0.755755546	0.102072911 Hartree
87	H11 Ryd(2s)	0.001029055	0.670759208 Hartree
88	H12 Val(1s)	0.790044318	0.087537813 Hartree
89	H12 Ryd(2s)	0.001352817	0.629383054 Hartree
90	H13 Val(1s)	0.790044318	0.087537813 Hartree
91	H13 Ryd(2s)	0.001352817	0.629383054 Hartree

Natural Hybrid Orbitals

Display Range		- / 91
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999996245	-10.229854706 Hartree
2	CR(1)O2 s(100.00%)	1.999998893	-19.145985059 Hartree
3	CR(1)C3 s(100.00%)	1.999996019	-10.244647368 Hartree
4	CR(1)C4 s(100.00%)	1.999997209	-10.181762971 Hartree
5	CR(1)C8 s(100.00%)	1.999997209	-10.181762971 Hartree
6	LP(1)O2 s(65.29%)p0.53(34.67%)d0.00(0.04%)	1.988943727	-0.584837066 Hartree
7	LP(2)O2 s(0.00%)p1.00(99.82%)d0.00(0.18%)	1.923415304	-0.271591268 Hartree
8	BD(1)C1(O2) 1s(15.27%)p5.53(84.50%)d0.02(0.23%)	0.687281449	-0.030686904 Hartree
9	BD(1)O2(C1) 2s(16.16%)p5.17(83.57%)d0.02(0.27%)	1.307292533	-0.307235784 Hartree
10	BD(1)C1(C3) 1s(24.76%)p3.03(75.13%)d0.00(0.11%)	0.989524859	-0.059214671 Hartree
11	BD(1)C3(C1) 3s(22.81%)p3.38(77.11%)d0.00(0.09%)	1.012780640	-0.074919961 Hartree
12	BD(1)C1(H12) 1s(29.97%)p2.33(69.94%)d0.00(0.09%)	1.224047517	-0.128169874 Hartree
13	BD(1)H12(C1) 12s(100.00%)	0.790028278	0.090097571 Hartree
14	BD(1)C1(H13) 1s(29.97%)p2.33(69.94%)d0.00(0.09%)	1.224047517	-0.128169874 Hartree
15	BD(1)H13(C1) 13s(100.00%)	0.790028278	0.090097571 Hartree
16	BD(1)O2(C3) 2s(18.54%)p4.38(81.19%)d0.01(0.27%)	1.329173744	-0.318758521 Hartree
17	BD(1)C3(O2) 3s(14.46%)p5.90(85.31%)d0.02(0.23%)	0.693751523	-0.032381994 Hartree
18	BD(1)C3(C4) 3s(31.36%)p2.19(68.59%)d0.00(0.05%)	1.024079205	-0.081903907 Hartree
19	BD(1)C4(C3) 4s(28.82%)p2.47(71.12%)d0.00(0.06%)	0.994020729	-0.058294530 Hartree
20	BD(1)C3(C8) 3s(31.36%)p2.19(68.59%)d0.00(0.05%)	1.024079205	-0.081903907 Hartree
21	BD(1)C8(C3) 8s(28.82%)p2.47(71.12%)d0.00(0.06%)	0.994020729	-0.058294530 Hartree
22	BD(1)C4(H5) 4s(23.52%)p3.25(76.39%)d0.00(0.09%)	1.227063244	-0.114457458 Hartree
23	BD(1)H5(C4) 5s(100.00%)	0.763110254	0.089933814 Hartree
24	BD(1)C4(H6) 4s(24.08%)p3.15(75.83%)d0.00(0.08%)	1.237174805	-0.113216051 Hartree
25	BD(1)H6(C4) 6s(100.00%)	0.755755373	0.102353028 Hartree
26	BD(1)C4(H7) 4s(23.55%)p3.24(76.37%)d0.00(0.09%)	1.234220216	-0.114428555 Hartree
27	BD(1)H7(C4) 7s(100.00%)	0.760474739	0.096648432 Hartree
28	BD(1)C8(H9) 8s(23.52%)p3.25(76.39%)d0.00(0.09%)	1.227063244	-0.114457458 Hartree
29	BD(1)H9(C8) 9s(100.00%)	0.763110254	0.089933814 Hartree
30	BD(1)C8(H10) 8s(23.55%)p3.24(76.37%)d0.00(0.09%)	1.234220216	-0.114428555 Hartree
31	BD(1)H10(C8) 10s(100.00%)	0.760474739	0.096648432 Hartree
32	BD(1)C8(H11) 8s(24.08%)p3.15(75.83%)d0.00(0.08%)	1.237174805	-0.113216051 Hartree
33	BD(1)H11(C8) 11s(100.00%)	0.755755373	0.102353028 Hartree
34	RY(1)C1 s(22.65%)p2.59(58.69%)d0.82(18.66%)	0.004149778	0.899126140 Hartree
35	RY(2)C1 s(0.00%)p1.00(79.78%)d0.25(20.22%)	0.002788631	1.252539382 Hartree
36	RY(3)C1 s(0.00%)p1.00(13.50%)d6.40(86.50%)	0.001778761	1.812004416 Hartree
37	RY(4)C1 s(13.13%)p5.01(65.73%)d1.61(21.15%)	0.000638920	0.923458393 Hartree
38	RY(5)C1 s(30.76%)p0.03(0.85%)d2.22(68.39%)	0.000334329	1.899136980 Hartree
39	RY(6)C1 s(5.75%)p8.49(48.86%)d7.89(45.39%)	0.000057729	1.358148351 Hartree
40	RY(7)C1 s(0.00%)p1.00(6.80%)d13.70(93.20%)	0.000008737	1.867870580 Hartree
41	RY(8)C1 s(7.53%)p0.52(3.91%)d11.76(88.56%)	0.000009121	2.250811039 Hartree
42	RY(9)C1 s(55.26%)p0.29(16.25%)d0.52(28.50%)	0.000001959	2.314432039 Hartree
43	RY(10)C1 s(64.95%)p0.09(6.12%)d0.45(28.92%)	0.000000038	3.191084933 Hartree
44	RY(1)O2 s(0.00%)p1.00(94.80%)d0.05(5.20%)	0.001912948	1.062843336 Hartree
45	RY(2)O2 s(2.23%)p28.92(64.53%)d14.89(33.23%)	0.001029334	1.266367726 Hartree
46	RY(3)O2 s(52.78%)p0.86(45.32%)d0.04(1.90%)	0.000323330	1.564447404 Hartree
47	RY(4)O2 s(39.72%)p1.40(55.68%)d0.12(4.60%)	0.000201016	1.488220787 Hartree
48	RY(5)O2 s(0.00%)p1.00(0.91%)d99.99(99.09%)	0.000033826	2.057915507 Hartree
49	RY(6)O2 s(14.64%)p0.88(12.87%)d4.95(72.49%)	0.000012552	1.952180209 Hartree
50	RY(7)O2 s(0.00%)p1.00(4.47%)d21.37(95.53%)	0.000002320	2.001512615 Hartree
51	RY(8)O2 s(6.76%)p2.77(18.70%)d11.03(74.54%)	0.000002083	2.150914488 Hartree
52	RY(9)O2 s(80.19%)p0.02(1.39%)d0.23(18.42%)	0.000000037	3.559292622 Hartree
53	RY(10)O2 s(3.69%)p0.56(2.07%)d25.55(94.24%)	0.000000359	2.380897231 Hartree
54	RY(1)C3 s(25.20%)p2.74(69.13%)d0.22(5.67%)	0.007875180	1.030339964 Hartree
55	RY(2)C3 s(0.00%)p1.00(90.12%)d0.11(9.88%)	0.003422711	1.024800601 Hartree
56	RY(3)C3 s(0.28%)p99.99(68.19%)d99.99(31.53%)	0.001818864	1.217091538 Hartree
57	RY(4)C3 s(0.00%)p1.00(6.20%)d15.14(93.80%)	0.001782980	2.216504271 Hartree
58	RY(5)C3 s(20.91%)p1.04(21.71%)d2.74(57.37%)	0.001105516	1.579384273 Hartree
59	RY(6)C3 s(6.84%)p1.28(8.77%)d12.34(84.39%)	0.000677343	2.008998227 Hartree
60	RY(7)C3 s(0.00%)p1.00(3.72%)d25.89(96.28%)	0.000252688	1.956889165 Hartree
61	RY(8)C3 s(22.91%)p0.73(16.79%)d2.63(60.30%)	0.000137063	2.260751141 Hartree
62	RY(9)C3 s(77.59%)p0.02(1.31%)d0.27(21.10%)	0.000110985	3.363525039 Hartree
63	RY(10)C3 s(46.28%)p0.31(14.45%)d0.85(39.27%)	0.000000054	2.449257300 Hartree
64	RY(1)C4 s(0.04%)p99.99(93.39%)d99.99(6.57%)	0.002194104	0.795568063 Hartree
65	RY(2)C4 s(0.94%)p90.65(85.53%)d14.33(13.53%)	0.001284195	0.885681127 Hartree
66	RY(3)C4 s(42.65%)p1.08(46.05%)d0.27(11.31%)	0.000470366	1.070960622 Hartree
67	RY(4)C4 s(0.65%)p33.01(21.36%)d99.99(77.99%)	0.000182862	1.760881457 Hartree
68	RY(5)C4 s(52.08%)p0.62(32.28%)d0.30(15.64%)	0.000044883	1.549856783 Hartree
69	RY(6)C4 s(0.91%)p11.79(10.68%)d97.57(88.41%)	0.000014946	1.889021277 Hartree
70	RY(7)C4 s(6.48%)p0.23(1.49%)d14.19(92.02%)	0.000010277	2.015833394 Hartree
71	RY(8)C4 s(5.82%)p0.24(1.42%)d15.93(92.76%)	0.000003619	2.076910958 Hartree
72	RY(9)C4 s(12.64%)p0.38(4.82%)d6.53(82.54%)	0.000000392	2.099218177 Hartree
73	RY(10)C4 s(77.83%)p0.04(3.25%)d0.24(18.93%)	0.000000698	3.586409445 Hartree
74	RY(1)H5 s(100.00%)	0.000914184	0.664847501 Hartree
75	RY(1)H6 s(100.00%)	0.001029228	0.670479090 Hartree
76	RY(1)H7 s(100.00%)	0.001197757	0.669335329 Hartree
77	RY(1)C8 s(0.04%)p99.99(93.39%)d99.99(6.57%)	0.002194104	0.795568063 Hartree
78	RY(2)C8 s(0.94%)p90.65(85.53%)d14.33(13.53%)	0.001284195	0.885681127 Hartree
79	RY(3)C8 s(42.65%)p1.08(46.05%)d0.27(11.31%)	0.000470366	1.070960622 Hartree
80	RY(4)C8 s(0.65%)p33.01(21.36%)d99.99(77.99%)	0.000182862	1.760881457 Hartree
81	RY(5)C8 s(52.08%)p0.62(32.28%)d0.30(15.64%)	0.000044883	1.549856783 Hartree
82	RY(6)C8 s(0.91%)p11.79(10.68%)d97.57(88.41%)	0.000014946	1.889021277 Hartree
83	RY(7)C8 s(6.48%)p0.23(1.49%)d14.19(92.02%)	0.000010277	2.015833394 Hartree
84	RY(8)C8 s(5.82%)p0.24(1.42%)d15.93(92.76%)	0.000003619	2.076910957 Hartree
85	RY(9)C8 s(12.64%)p0.38(4.82%)d6.53(82.54%)	0.000000392	2.099218174 Hartree
86	RY(10)C8 s(77.83%)p0.04(3.25%)d0.24(18.93%)	0.000000698	3.586409450 Hartree
87	RY(1)H9 s(100.00%)	0.000914184	0.664847501 Hartree
88	RY(1)H10 s(100.00%)	0.001197757	0.669335329 Hartree
89	RY(1)H11 s(100.00%)	0.001029228	0.670479090 Hartree
90	RY(1)H12 s(100.00%)	0.001368857	0.626823297 Hartree
91	RY(1)H13 s(100.00%)	0.001368857	0.626823297 Hartree

Natural Bond Orbitals

Display Range		- / 91
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	755	1.999996245	-10.229854706 Hartree
2	CR(1)O2	756	1.999998893	-19.145985059 Hartree
3	CR(1)C3	757	1.999996019	-10.244647368 Hartree
4	CR(1)C4	758	1.999997209	-10.181762971 Hartree
5	CR(1)C8	759	1.999997209	-10.181762971 Hartree
6	LP(1)O2	760	1.988943727	-0.584837066 Hartree
7	LP(2)O2	761	1.923415304	-0.271591268 Hartree
8	BD(1)C1-O2	762, 763	1.976394295	-0.598629900 Hartree
9	BD(1)C1-C3	764, 765	1.972359057	-0.509765073 Hartree
10	BD(1)C1-H12	766, 767	1.991431394	-0.496914833 Hartree
11	BD(1)C1-H13	768, 769	1.991431394	-0.496914833 Hartree
12	BD(1)O2-C3	770, 771	1.971158479	-0.612447431 Hartree
13	BD(1)C3-C4	772, 773	1.987795773	-0.541331159 Hartree
14	BD(1)C3-C8	774, 775	1.987795773	-0.541331159 Hartree
15	BD(1)C4-H5	776, 777	1.982807104	-0.468804564 Hartree
16	BD(1)C4-H6	778, 779	1.988354079	-0.467004986 Hartree
17	BD(1)C4-H7	780, 781	1.986361714	-0.465838882 Hartree
18	BD(1)C8-H9	782, 783	1.982807104	-0.468804564 Hartree
19	BD(1)C8-H10	784, 785	1.986361714	-0.465838882 Hartree
20	BD(1)C8-H11	786, 787	1.988354079	-0.467004986 Hartree
21	BD*(1)C1-O2		0.018179688	0.260707212 Hartree
22	BD*(1)C1-C3		0.029946442	0.375630441 Hartree
23	BD*(1)C1-H12		0.022644402	0.458842530 Hartree
24	BD*(1)C1-H13		0.022644402	0.458842530 Hartree
25	BD*(1)O2-C3		0.051766788	0.261306916 Hartree
26	BD*(1)C3-C4		0.030304160	0.401132722 Hartree
27	BD*(1)C3-C8		0.030304160	0.401132722 Hartree
28	BD*(1)C4-H5		0.007366394	0.444280920 Hartree
29	BD*(1)C4-H6		0.004576099	0.456141963 Hartree
30	BD*(1)C4-H7		0.008333242	0.448058759 Hartree
31	BD*(1)C8-H9		0.007366394	0.444280920 Hartree
32	BD*(1)C8-H10		0.008333242	0.448058759 Hartree
33	BD*(1)C8-H11		0.004576099	0.456141963 Hartree
34	RY(1)C1	788	0.004149778	0.899126140 Hartree
35	RY(2)C1	789	0.002788631	1.252539382 Hartree
36	RY(3)C1	790	0.001778761	1.812004416 Hartree
37	RY(4)C1	791	0.000638920	0.923458393 Hartree
38	RY(5)C1	792	0.000334329	1.899136980 Hartree
39	RY(6)C1	793	0.000057729	1.358148351 Hartree
40	RY(7)C1	794	0.000008737	1.867870580 Hartree
41	RY(8)C1	795	0.000009121	2.250811039 Hartree
42	RY(9)C1	796	0.000001959	2.314432039 Hartree
43	RY(10)C1	797	0.000000038	3.191084933 Hartree
44	RY(1)O2	798	0.001912948	1.062843336 Hartree
45	RY(2)O2	799	0.001029334	1.266367726 Hartree
46	RY(3)O2	800	0.000323330	1.564447404 Hartree
47	RY(4)O2	801	0.000201016	1.488220787 Hartree
48	RY(5)O2	802	0.000033826	2.057915507 Hartree
49	RY(6)O2	803	0.000012552	1.952180209 Hartree
50	RY(7)O2	804	0.000002320	2.001512615 Hartree
51	RY(8)O2	805	0.000002083	2.150914488 Hartree
52	RY(9)O2	806	0.000000037	3.559292622 Hartree
53	RY(10)O2	807	0.000000359	2.380897231 Hartree
54	RY(1)C3	808	0.007875180	1.030339964 Hartree
55	RY(2)C3	809	0.003422711	1.024800601 Hartree
56	RY(3)C3	810	0.001818864	1.217091538 Hartree
57	RY(4)C3	811	0.001782980	2.216504271 Hartree
58	RY(5)C3	812	0.001105516	1.579384273 Hartree
59	RY(6)C3	813	0.000677343	2.008998227 Hartree
60	RY(7)C3	814	0.000252688	1.956889165 Hartree
61	RY(8)C3	815	0.000137063	2.260751141 Hartree
62	RY(9)C3	816	0.000110985	3.363525039 Hartree
63	RY(10)C3	817	0.000000054	2.449257300 Hartree
64	RY(1)C4	818	0.002194104	0.795568063 Hartree
65	RY(2)C4	819	0.001284195	0.885681127 Hartree
66	RY(3)C4	820	0.000470366	1.070960622 Hartree
67	RY(4)C4	821	0.000182862	1.760881457 Hartree
68	RY(5)C4	822	0.000044883	1.549856783 Hartree
69	RY(6)C4	823	0.000014946	1.889021277 Hartree
70	RY(7)C4	824	0.000010277	2.015833394 Hartree
71	RY(8)C4	825	0.000003619	2.076910958 Hartree
72	RY(9)C4	826	0.000000392	2.099218177 Hartree
73	RY(10)C4	827	0.000000698	3.586409445 Hartree
74	RY(1)H5	828	0.000914184	0.664847501 Hartree
75	RY(1)H6	829	0.001029228	0.670479090 Hartree
76	RY(1)H7	830	0.001197757	0.669335329 Hartree
77	RY(1)C8	831	0.002194104	0.795568063 Hartree
78	RY(2)C8	832	0.001284195	0.885681127 Hartree
79	RY(3)C8	833	0.000470366	1.070960622 Hartree
80	RY(4)C8	834	0.000182862	1.760881457 Hartree
81	RY(5)C8	835	0.000044883	1.549856783 Hartree
82	RY(6)C8	836	0.000014946	1.889021277 Hartree
83	RY(7)C8	837	0.000010277	2.015833394 Hartree
84	RY(8)C8	838	0.000003619	2.076910957 Hartree
85	RY(9)C8	839	0.000000392	2.099218174 Hartree
86	RY(10)C8	840	0.000000698	3.586409450 Hartree
87	RY(1)H9	841	0.000914184	0.664847501 Hartree
88	RY(1)H10	842	0.001197757	0.669335329 Hartree
89	RY(1)H11	843	0.001029228	0.670479090 Hartree
90	RY(1)H12	844	0.001368857	0.626823297 Hartree
91	RY(1)H13	845	0.001368857	0.626823297 Hartree

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