WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C4H10O
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-233.661081908 Hartree
Dipole Moment	1.5229 Debye
Server	batch (116416)
CPU time	8.4 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.439656
2	C	-0.255748
3	C	-0.253058
4	C	-0.027612
5	O	-0.620129
6	H	0.389523
7	H	0.114339
8	H	0.114339
9	H	0.143177
10	H	0.143177
11	H	0.131037
12	H	0.131037
13	H	0.141734
14	H	0.143921
15	H	0.143921

Molecular Orbitals

Display Range		- / 95
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.13686 Hartree
2	-	2	-10.22525 Hartree
3	-	2	-10.18105 Hartree
4	-	2	-10.17400 Hartree
5	-	2	-10.17235 Hartree
6	-	2	-1.00825 Hartree
7	-	2	-0.78835 Hartree
8	-	2	-0.71386 Hartree
9	-	2	-0.62053 Hartree
10	-	2	-0.57637 Hartree
11	-	2	-0.50101 Hartree
12	-	2	-0.47548 Hartree
13	-	2	-0.42748 Hartree
14	-	2	-0.42387 Hartree
15	-	2	-0.39467 Hartree
16	-	2	-0.36166 Hartree
17	-	2	-0.35089 Hartree
18	-	2	-0.33246 Hartree
19	-	2	-0.32435 Hartree
20	-	2	-0.31619 Hartree
21	-	2	-0.26111 Hartree
22	-	0	0.07797 Hartree
23	-	0	0.09461 Hartree
24	-	0	0.12865 Hartree
25	-	0	0.13145 Hartree
26	-	0	0.14884 Hartree
27	-	0	0.17663 Hartree
28	-	0	0.18528 Hartree
29	-	0	0.18688 Hartree
30	-	0	0.19593 Hartree
31	-	0	0.20453 Hartree
32	-	0	0.20945 Hartree
33	-	0	0.25081 Hartree
34	-	0	0.26253 Hartree
35	-	0	0.28408 Hartree
36	-	0	0.50853 Hartree
37	-	0	0.51880 Hartree
38	-	0	0.55244 Hartree
39	-	0	0.55365 Hartree
40	-	0	0.58306 Hartree
41	-	0	0.60762 Hartree
42	-	0	0.65133 Hartree
43	-	0	0.67923 Hartree
44	-	0	0.69962 Hartree
45	-	0	0.72660 Hartree
46	-	0	0.78432 Hartree
47	-	0	0.80154 Hartree
48	-	0	0.84313 Hartree
49	-	0	0.85244 Hartree
50	-	0	0.87600 Hartree
51	-	0	0.89196 Hartree
52	-	0	0.90904 Hartree
53	-	0	0.92082 Hartree
54	-	0	0.92523 Hartree
55	-	0	0.95658 Hartree
56	-	0	0.97394 Hartree
57	-	0	0.97912 Hartree
58	-	0	0.98405 Hartree
59	-	0	1.01221 Hartree
60	-	0	1.10798 Hartree
61	-	0	1.23680 Hartree
62	-	0	1.33248 Hartree
63	-	0	1.40662 Hartree
64	-	0	1.41560 Hartree
65	-	0	1.46153 Hartree
66	-	0	1.53421 Hartree
67	-	0	1.56303 Hartree
68	-	0	1.73100 Hartree
69	-	0	1.74348 Hartree
70	-	0	1.79463 Hartree
71	-	0	1.85532 Hartree
72	-	0	1.90850 Hartree
73	-	0	1.92509 Hartree
74	-	0	1.94956 Hartree
75	-	0	2.00087 Hartree
76	-	0	2.02901 Hartree
77	-	0	2.05375 Hartree
78	-	0	2.07598 Hartree
79	-	0	2.19513 Hartree
80	-	0	2.26052 Hartree
81	-	0	2.28643 Hartree
82	-	0	2.33021 Hartree
83	-	0	2.39471 Hartree
84	-	0	2.44750 Hartree
85	-	0	2.45178 Hartree
86	-	0	2.47705 Hartree
87	-	0	2.57371 Hartree
88	-	0	2.64467 Hartree
89	-	0	2.78284 Hartree
90	-	0	2.88827 Hartree
91	-	0	3.76117 Hartree
92	-	0	4.13940 Hartree
93	-	0	4.25977 Hartree
94	-	0	4.37440 Hartree
95	-	0	4.52388 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.67253
2	C	-0.45991
3	C	-0.48259
4	C	-0.08699
5	O	-0.75533
6	H	0.47100
7	H	0.18943
8	H	0.18943
9	H	0.23505
10	H	0.23505
11	H	0.22657
12	H	0.22657
13	H	0.23232
14	H	0.22597
15	H	0.22597

Natural Atomic Orbitals

Display Range		- / 95
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997209	-10.172327871 Hartree
2	C1 Val(2s)	1.106325004	-0.178527389 Hartree
3	C1 Ryd(3s)	0.000290760	1.272022685 Hartree
4	C1 Ryd(4s)	0.000027388	4.255743116 Hartree
5	C1 Val(2p)	1.113820553	-0.051837812 Hartree
6	C1 Ryd(3p)	0.001175105	0.614172958 Hartree
7	C1 Val(2p)	1.206162978	-0.067048281 Hartree
8	C1 Ryd(3p)	0.001416679	0.657909267 Hartree
9	C1 Val(2p)	1.238034146	-0.073076712 Hartree
10	C1 Ryd(3p)	0.001076423	0.653868887 Hartree
11	C1 Ryd(3d)	0.001163238	2.189613192 Hartree
12	C1 Ryd(3d)	0.000146039	1.832715548 Hartree
13	C1 Ryd(3d)	0.001550107	2.170948908 Hartree
14	C1 Ryd(3d)	0.000420272	1.948600988 Hartree
15	C1 Ryd(3d)	0.000921441	2.086065465 Hartree
16	C2 Cor(1s)	1.999997142	-10.181021482 Hartree
17	C2 Val(2s)	1.041165484	-0.157884621 Hartree
18	C2 Ryd(3s)	0.000725857	1.375788782 Hartree
19	C2 Ryd(4s)	0.000041027	4.327884543 Hartree
20	C2 Val(2p)	1.034841172	-0.039047453 Hartree
21	C2 Ryd(3p)	0.001557498	0.681132987 Hartree
22	C2 Val(2p)	1.139679929	-0.055548673 Hartree
23	C2 Ryd(3p)	0.000945079	0.635538178 Hartree
24	C2 Val(2p)	1.234236584	-0.072901746 Hartree
25	C2 Ryd(3p)	0.002606235	0.808735723 Hartree
26	C2 Ryd(3d)	0.000770351	2.257503953 Hartree
27	C2 Ryd(3d)	0.000227700	1.877318505 Hartree
28	C2 Ryd(3d)	0.001761854	2.195464281 Hartree
29	C2 Ryd(3d)	0.000584887	2.015224735 Hartree
30	C2 Ryd(3d)	0.000773347	2.109989286 Hartree
31	C3 Cor(1s)	1.999997207	-10.173981780 Hartree
32	C3 Val(2s)	1.049638322	-0.156482015 Hartree
33	C3 Ryd(3s)	0.001025604	1.379127425 Hartree
34	C3 Ryd(4s)	0.000046212	4.330121880 Hartree
35	C3 Val(2p)	1.031409128	-0.038141189 Hartree
36	C3 Ryd(3p)	0.002960803	0.719850266 Hartree
37	C3 Val(2p)	1.143675795	-0.053367823 Hartree
38	C3 Ryd(3p)	0.001685258	0.664784625 Hartree
39	C3 Val(2p)	1.245140944	-0.071747987 Hartree
40	C3 Ryd(3p)	0.002924898	0.824930715 Hartree
41	C3 Ryd(3d)	0.000792949	2.259674568 Hartree
42	C3 Ryd(3d)	0.000203053	1.884458798 Hartree
43	C3 Ryd(3d)	0.001747238	2.200630340 Hartree
44	C3 Ryd(3d)	0.000532211	2.016653903 Hartree
45	C3 Ryd(3d)	0.000812513	2.119704566 Hartree
46	C4 Cor(1s)	1.999997047	-10.225227142 Hartree
47	C4 Val(2s)	1.024197542	-0.171825764 Hartree
48	C4 Ryd(3s)	0.002612064	1.254430262 Hartree
49	C4 Ryd(4s)	0.000065450	4.288965672 Hartree
50	C4 Val(2p)	0.879170680	-0.041667541 Hartree
51	C4 Ryd(3p)	0.001201369	0.621204111 Hartree
52	C4 Val(2p)	0.961583323	-0.045486078 Hartree
53	C4 Ryd(3p)	0.002777648	0.637435357 Hartree
54	C4 Val(2p)	1.206896393	-0.076113494 Hartree
55	C4 Ryd(3p)	0.001577460	0.765304571 Hartree
56	C4 Ryd(3d)	0.001577603	2.263731880 Hartree
57	C4 Ryd(3d)	0.000780566	1.880065911 Hartree
58	C4 Ryd(3d)	0.002474005	2.181101324 Hartree
59	C4 Ryd(3d)	0.001107754	2.072508159 Hartree
60	C4 Ryd(3d)	0.000973432	2.132211699 Hartree
61	O5 Cor(1s)	1.999998551	-19.136828886 Hartree
62	O5 Val(2s)	1.693941743	-0.715732015 Hartree
63	O5 Ryd(3s)	0.001257945	1.633299785 Hartree
64	O5 Ryd(4s)	0.000025374	3.640760353 Hartree
65	O5 Val(2p)	1.418486800	-0.249432287 Hartree
66	O5 Ryd(3p)	0.002133000	1.232686452 Hartree
67	O5 Val(2p)	1.667220298	-0.277594366 Hartree
68	O5 Ryd(3p)	0.000949685	1.090959457 Hartree
69	O5 Val(2p)	1.961113323	-0.278174051 Hartree
70	O5 Ryd(3p)	0.001907487	1.037693325 Hartree
71	O5 Ryd(3d)	0.002729246	2.463306920 Hartree
72	O5 Ryd(3d)	0.000082033	1.868193197 Hartree
73	O5 Ryd(3d)	0.002013517	1.910854935 Hartree
74	O5 Ryd(3d)	0.001635466	2.011636511 Hartree
75	O5 Ryd(3d)	0.001838149	2.142023632 Hartree
76	H6 Val(1s)	0.527347258	0.149125293 Hartree
77	H6 Ryd(2s)	0.001654301	0.653201296 Hartree
78	H7 Val(1s)	0.808485357	0.080921971 Hartree
79	H7 Ryd(2s)	0.002084025	0.658525973 Hartree
80	H8 Val(1s)	0.808485357	0.080921971 Hartree
81	H8 Ryd(2s)	0.002084025	0.658525973 Hartree
82	H9 Val(1s)	0.762813894	0.111636270 Hartree
83	H9 Ryd(2s)	0.002137855	0.683100647 Hartree
84	H10 Val(1s)	0.762813894	0.111636270 Hartree
85	H10 Ryd(2s)	0.002137855	0.683100647 Hartree
86	H11 Val(1s)	0.771721157	0.102870758 Hartree
87	H11 Ryd(2s)	0.001710507	0.675371535 Hartree
88	H12 Val(1s)	0.771721157	0.102870758 Hartree
89	H12 Ryd(2s)	0.001710507	0.675371535 Hartree
90	H13 Val(1s)	0.766886035	0.106730303 Hartree
91	H13 Ryd(2s)	0.000791811	0.659784963 Hartree
92	H14 Val(1s)	0.772987255	0.103397364 Hartree
93	H14 Ryd(2s)	0.001040960	0.672852335 Hartree
94	H15 Val(1s)	0.772987255	0.103397364 Hartree
95	H15 Ryd(2s)	0.001040960	0.672852335 Hartree

Natural Hybrid Orbitals

Display Range		- / 95
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997209	-10.172327871 Hartree
2	CR(1)C2 s(100.00%)	1.999997142	-10.181021482 Hartree
3	CR(1)C3 s(100.00%)	1.999997207	-10.173981780 Hartree
4	CR(1)C4 s(100.00%)	1.999997047	-10.225227142 Hartree
5	CR(1)O5 s(100.00%)	1.999998551	-19.136828886 Hartree
6	LP(1)O5 s(50.97%)p0.96(48.97%)d0.00(0.07%)	1.982758274	-0.508897449 Hartree
7	LP(2)O5 s(0.00%)p1.00(99.90%)d0.00(0.10%)	1.963490875	-0.280130501 Hartree
8	BD(1)C1(C2) 1s(28.74%)p2.48(71.21%)d0.00(0.05%)	0.988260133	-0.049731966 Hartree
9	BD(1)C2(C1) 2s(27.38%)p2.65(72.57%)d0.00(0.05%)	1.007810689	-0.055362579 Hartree
10	BD(1)C1(H13) 1s(23.90%)p3.18(76.01%)d0.00(0.09%)	1.228570704	-0.100662745 Hartree
11	BD(1)H13(C1) 13s(100.00%)	0.766885940	0.106935395 Hartree
12	BD(1)C1(H14) 1s(23.67%)p3.22(76.24%)d0.00(0.09%)	1.226098324	-0.101439085 Hartree
13	BD(1)H14(C1) 14s(100.00%)	0.772986008	0.104139490 Hartree
14	BD(1)C1(H15) 1s(23.67%)p3.22(76.24%)d0.00(0.09%)	1.226098324	-0.101439085 Hartree
15	BD(1)H15(C1) 15s(100.00%)	0.772986008	0.104139490 Hartree
16	BD(1)C2(C3) 2s(27.49%)p2.64(72.46%)d0.00(0.05%)	0.996321583	-0.051746787 Hartree
17	BD(1)C3(C2) 3s(27.66%)p2.61(72.29%)d0.00(0.05%)	0.998496323	-0.047809633 Hartree
18	BD(1)C2(H11) 2s(22.58%)p3.43(77.33%)d0.00(0.09%)	1.224930432	-0.100765306 Hartree
19	BD(1)H11(C2) 11s(100.00%)	0.771714932	0.104532077 Hartree
20	BD(1)C2(H12) 2s(22.58%)p3.43(77.33%)d0.00(0.09%)	1.224930432	-0.100765306 Hartree
21	BD(1)H12(C2) 12s(100.00%)	0.771714932	0.104532077 Hartree
22	BD(1)C3(C4) 3s(26.90%)p2.71(73.04%)d0.00(0.06%)	1.010520382	-0.055964752 Hartree
23	BD(1)C4(C3) 4s(29.43%)p2.40(70.51%)d0.00(0.06%)	0.991924588	-0.054317964 Hartree
24	BD(1)C3(H9) 3s(22.74%)p3.39(77.18%)d0.00(0.09%)	1.232619275	-0.098794631 Hartree
25	BD(1)H9(C3) 9s(100.00%)	0.762803895	0.113758227 Hartree
26	BD(1)C3(H10) 3s(22.74%)p3.39(77.18%)d0.00(0.09%)	1.232619275	-0.098794631 Hartree
27	BD(1)H10(C3) 10s(100.00%)	0.762803895	0.113758227 Hartree
28	BD(1)C4(O5) 4s(20.54%)p3.86(79.28%)d0.01(0.18%)	0.668546260	-0.027924523 Hartree
29	BD(1)O5(C4) 5s(29.61%)p2.37(70.25%)d0.00(0.14%)	1.338372227	-0.368483599 Hartree
30	BD(1)C4(H7) 4s(25.08%)p2.98(74.82%)d0.00(0.10%)	1.209235517	-0.113672826 Hartree
31	BD(1)H7(C4) 7s(100.00%)	0.808457975	0.084219025 Hartree
32	BD(1)C4(H8) 4s(25.08%)p2.98(74.82%)d0.00(0.10%)	1.209235517	-0.113672826 Hartree
33	BD(1)H8(C4) 8s(100.00%)	0.808457975	0.084219025 Hartree
34	BD(1)O5(H6) 5s(19.41%)p4.14(80.39%)d0.01(0.19%)	1.467484468	-0.364075251 Hartree
35	BD(1)H6(O5) 6s(100.00%)	0.527343309	0.150970457 Hartree
36	RY(1)C1 s(1.39%)p62.27(86.43%)d8.78(12.18%)	0.001955944	0.933826455 Hartree
37	RY(2)C1 s(0.00%)p1.00(79.95%)d0.25(20.05%)	0.001309381	0.983615780 Hartree
38	RY(3)C1 s(78.64%)p0.10(8.11%)d0.17(13.26%)	0.000138714	1.712164620 Hartree
39	RY(4)C1 s(13.18%)p6.50(85.64%)d0.09(1.18%)	0.000082121	0.702842766 Hartree
40	RY(5)C1 s(0.00%)p1.00(6.77%)d13.76(93.23%)	0.000009027	1.779450122 Hartree
41	RY(6)C1 s(13.77%)p0.72(9.96%)d5.54(76.28%)	0.000004555	1.741303959 Hartree
42	RY(7)C1 s(0.00%)p1.00(13.39%)d6.47(86.61%)	0.000001454	1.889512606 Hartree
43	RY(8)C1 s(13.99%)p0.28(3.98%)d5.86(82.03%)	0.000000052	2.309070058 Hartree
44	RY(9)C1 s(64.32%)p0.08(5.28%)d0.47(30.41%)	0.000000862	3.182360164 Hartree
45	RY(10)C1 s(14.73%)p0.05(0.80%)d5.74(84.47%)	0.000000539	2.430297171 Hartree
46	RY(1)C2 s(0.00%)p1.00(86.84%)d0.15(13.16%)	0.002729658	1.083954286 Hartree
47	RY(2)C2 s(10.20%)p7.91(80.69%)d0.89(9.11%)	0.001965426	0.933037455 Hartree
48	RY(3)C2 s(6.19%)p10.89(67.40%)d4.27(26.41%)	0.000794839	1.100749967 Hartree
49	RY(4)C2 s(0.00%)p1.00(0.02%)d99.99(99.98%)	0.000200360	1.871717628 Hartree
50	RY(5)C2 s(29.40%)p0.29(8.59%)d2.11(62.01%)	0.000160236	2.245470808 Hartree
51	RY(6)C2 s(3.64%)p3.70(13.45%)d22.78(82.91%)	0.000042885	2.078551341 Hartree
52	RY(7)C2 s(66.93%)p0.38(25.64%)d0.11(7.43%)	0.000019597	1.261487604 Hartree
53	RY(8)C2 s(65.66%)p0.04(2.64%)d0.48(31.70%)	0.000006523	3.416699477 Hartree
54	RY(9)C2 s(0.00%)p1.00(13.27%)d6.53(86.73%)	0.000003374	1.921215050 Hartree
55	RY(10)C2 s(17.96%)p0.10(1.78%)d4.47(80.27%)	0.000000972	2.354954843 Hartree
56	RY(1)C3 s(0.00%)p1.00(87.46%)d0.14(12.54%)	0.002865695	1.089482953 Hartree
57	RY(2)C3 s(0.18%)p99.99(98.06%)d9.69(1.75%)	0.002851090	0.761916994 Hartree
58	RY(3)C3 s(15.80%)p4.56(72.08%)d0.77(12.13%)	0.001889441	0.985089972 Hartree
59	RY(4)C3 s(75.98%)p0.14(10.43%)d0.18(13.59%)	0.000339050	1.504736558 Hartree
60	RY(5)C3 s(0.00%)p1.00(0.02%)d99.99(99.98%)	0.000193556	1.881927363 Hartree
61	RY(6)C3 s(16.01%)p0.49(7.87%)d4.76(76.12%)	0.000119583	2.372195205 Hartree
62	RY(7)C3 s(18.17%)p0.35(6.31%)d4.16(75.52%)	0.000045486	2.209275721 Hartree
63	RY(8)C3 s(0.00%)p1.00(12.64%)d6.91(87.36%)	0.000028476	1.934266893 Hartree
64	RY(9)C3 s(50.98%)p0.10(4.95%)d0.86(44.07%)	0.000006835	3.104022056 Hartree
65	RY(10)C3 s(22.86%)p0.02(0.49%)d3.35(76.66%)	0.000000461	2.538648004 Hartree
66	RY(1)C4 s(19.08%)p3.63(69.31%)d0.61(11.61%)	0.002590217	0.940755779 Hartree
67	RY(2)C4 s(0.00%)p1.00(55.37%)d0.81(44.63%)	0.001712755	1.215289457 Hartree
68	RY(3)C4 s(24.94%)p1.46(36.47%)d1.55(38.59%)	0.001595929	1.399627804 Hartree
69	RY(4)C4 s(0.00%)p1.00(25.04%)d2.99(74.96%)	0.001486287	1.899222422 Hartree
70	RY(5)C4 s(10.09%)p0.25(2.48%)d8.66(87.43%)	0.000424703	2.169987498 Hartree
71	RY(6)C4 s(51.51%)p0.60(31.05%)d0.34(17.44%)	0.000150911	1.535387244 Hartree
72	RY(7)C4 s(6.21%)p8.86(55.07%)d6.23(38.72%)	0.000082207	1.268470192 Hartree
73	RY(8)C4 s(0.00%)p1.00(19.74%)d4.07(80.26%)	0.000009015	1.706719229 Hartree
74	RY(9)C4 s(87.37%)p0.06(5.50%)d0.08(7.13%)	0.000001263	3.856408855 Hartree
75	RY(10)C4 s(0.66%)p0.85(0.56%)d99.99(98.78%)	0.000000117	2.079585728 Hartree
76	RY(1)O5 s(0.00%)p1.00(95.72%)d0.04(4.28%)	0.001614261	1.029769315 Hartree
77	RY(2)O5 s(15.53%)p4.67(72.54%)d0.77(11.94%)	0.001473770	1.256306211 Hartree
78	RY(3)O5 s(59.63%)p0.63(37.72%)d0.04(2.64%)	0.000119279	1.790011162 Hartree
79	RY(4)O5 s(0.00%)p1.00(0.04%)d99.99(99.96%)	0.000010594	1.783041235 Hartree
80	RY(5)O5 s(56.02%)p0.14(7.92%)d0.64(36.07%)	0.000004895	3.043891787 Hartree
81	RY(6)O5 s(24.89%)p0.91(22.69%)d2.11(52.42%)	0.000002666	2.134619598 Hartree
82	RY(7)O5 s(15.01%)p2.91(43.61%)d2.76(41.38%)	0.000001458	1.722920369 Hartree
83	RY(8)O5 s(0.00%)p1.00(4.34%)d22.04(95.66%)	0.000000629	2.005887358 Hartree
84	RY(9)O5 s(6.33%)p1.05(6.66%)d13.74(87.01%)	0.000000512	2.182868117 Hartree
85	RY(10)O5 s(22.60%)p0.41(9.26%)d3.01(68.14%)	0.000000158	2.082753497 Hartree
86	RY(1)H6 s(100.00%)	0.001658250	0.651356132 Hartree
87	RY(1)H7 s(100.00%)	0.002111407	0.655228919 Hartree
88	RY(1)H8 s(100.00%)	0.002111407	0.655228919 Hartree
89	RY(1)H9 s(100.00%)	0.002147854	0.680978691 Hartree
90	RY(1)H10 s(100.00%)	0.002147854	0.680978691 Hartree
91	RY(1)H11 s(100.00%)	0.001716731	0.673710216 Hartree
92	RY(1)H12 s(100.00%)	0.001716731	0.673710216 Hartree
93	RY(1)H13 s(100.00%)	0.000791906	0.659579871 Hartree
94	RY(1)H14 s(100.00%)	0.001042208	0.672110209 Hartree
95	RY(1)H15 s(100.00%)	0.001042208	0.672110209 Hartree

Natural Bond Orbitals

Display Range		- / 95
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	2725	1.999997209	-10.172327871 Hartree
2	CR(1)C2	2726	1.999997142	-10.181021482 Hartree
3	CR(1)C3	2727	1.999997207	-10.173981780 Hartree
4	CR(1)C4	2728	1.999997047	-10.225227142 Hartree
5	CR(1)O5	2729	1.999998551	-19.136828886 Hartree
6	LP(1)O5	2730	1.982758274	-0.508897449 Hartree
7	LP(2)O5	2731	1.963490875	-0.280130501 Hartree
8	BD(1)C1-C2	2732, 2733	1.990134499	-0.503994961 Hartree
9	BD(1)C1-H13	2734, 2735	1.990576766	-0.456679551 Hartree
10	BD(1)C1-H14	2736, 2737	1.991225673	-0.456019156 Hartree
11	BD(1)C1-H15	2738, 2739	1.991225673	-0.456019156 Hartree
12	BD(1)C2-C3	2740, 2741	1.982552496	-0.502053369 Hartree
13	BD(1)C2-H11	2742, 2743	1.982005463	-0.451913075 Hartree
14	BD(1)C2-H12	2744, 2745	1.982005463	-0.451913075 Hartree
15	BD(1)C3-C4	2746, 2747	1.985518735	-0.517031092 Hartree
16	BD(1)C3-H9	2748, 2749	1.980095062	-0.447468089 Hartree
17	BD(1)C3-H10	2750, 2751	1.980095062	-0.447468089 Hartree
18	BD(1)C4-O5	2752, 2753	1.995357389	-0.704450280 Hartree
19	BD(1)C4-H7	2754, 2755	1.989598914	-0.472859415 Hartree
20	BD(1)C4-H8	2756, 2757	1.989598914	-0.472859415 Hartree
21	BD(1)O5-H6	2758, 2759	1.989771439	-0.650144484 Hartree
22	BD*(1)C1-C2		0.005936323	0.398900416 Hartree
23	BD*(1)C1-H13		0.004879878	0.462952201 Hartree
24	BD*(1)C1-H14		0.007858659	0.458719561 Hartree
25	BD*(1)C1-H15		0.007858659	0.458719561 Hartree
26	BD*(1)C2-C3		0.012265410	0.402496950 Hartree
27	BD*(1)C2-H11		0.014639901	0.455679846 Hartree
28	BD*(1)C2-H12		0.014639901	0.455679846 Hartree
29	BD*(1)C3-C4		0.016926235	0.406748376 Hartree
30	BD*(1)C3-H9		0.015328108	0.462431684 Hartree
31	BD*(1)C3-H10		0.015328108	0.462431684 Hartree
32	BD*(1)C4-O5		0.011561099	0.308042157 Hartree
33	BD*(1)C4-H7		0.028094578	0.443405613 Hartree
34	BD*(1)C4-H8		0.028094578	0.443405613 Hartree
35	BD*(1)O5-H6		0.005056338	0.437039690 Hartree
36	RY(1)C1	2760	0.001955944	0.933826455 Hartree
37	RY(2)C1	2761	0.001309381	0.983615780 Hartree
38	RY(3)C1	2762	0.000138714	1.712164620 Hartree
39	RY(4)C1	2763	0.000082121	0.702842766 Hartree
40	RY(5)C1	2764	0.000009027	1.779450122 Hartree
41	RY(6)C1	2765	0.000004555	1.741303959 Hartree
42	RY(7)C1	2766	0.000001454	1.889512606 Hartree
43	RY(8)C1	2767	0.000000052	2.309070058 Hartree
44	RY(9)C1	2768	0.000000862	3.182360164 Hartree
45	RY(10)C1	2769	0.000000539	2.430297171 Hartree
46	RY(1)C2	2770	0.002729658	1.083954286 Hartree
47	RY(2)C2	2771	0.001965426	0.933037455 Hartree
48	RY(3)C2	2772	0.000794839	1.100749967 Hartree
49	RY(4)C2	2773	0.000200360	1.871717628 Hartree
50	RY(5)C2	2774	0.000160236	2.245470808 Hartree
51	RY(6)C2	2775	0.000042885	2.078551341 Hartree
52	RY(7)C2	2776	0.000019597	1.261487604 Hartree
53	RY(8)C2	2777	0.000006523	3.416699477 Hartree
54	RY(9)C2	2778	0.000003374	1.921215050 Hartree
55	RY(10)C2	2779	0.000000972	2.354954843 Hartree
56	RY(1)C3	2780	0.002865695	1.089482953 Hartree
57	RY(2)C3	2781	0.002851090	0.761916994 Hartree
58	RY(3)C3	2782	0.001889441	0.985089972 Hartree
59	RY(4)C3	2783	0.000339050	1.504736558 Hartree
60	RY(5)C3	2784	0.000193556	1.881927363 Hartree
61	RY(6)C3	2785	0.000119583	2.372195205 Hartree
62	RY(7)C3	2786	0.000045486	2.209275721 Hartree
63	RY(8)C3	2787	0.000028476	1.934266893 Hartree
64	RY(9)C3	2788	0.000006835	3.104022056 Hartree
65	RY(10)C3	2789	0.000000461	2.538648004 Hartree
66	RY(1)C4	2790	0.002590217	0.940755779 Hartree
67	RY(2)C4	2791	0.001712755	1.215289457 Hartree
68	RY(3)C4	2792	0.001595929	1.399627804 Hartree
69	RY(4)C4	2793	0.001486287	1.899222422 Hartree
70	RY(5)C4	2794	0.000424703	2.169987498 Hartree
71	RY(6)C4	2795	0.000150911	1.535387244 Hartree
72	RY(7)C4	2796	0.000082207	1.268470192 Hartree
73	RY(8)C4	2797	0.000009015	1.706719229 Hartree
74	RY(9)C4	2798	0.000001263	3.856408855 Hartree
75	RY(10)C4	2799	0.000000117	2.079585728 Hartree
76	RY(1)O5	2800	0.001614261	1.029769315 Hartree
77	RY(2)O5	2801	0.001473770	1.256306211 Hartree
78	RY(3)O5	2802	0.000119279	1.790011162 Hartree
79	RY(4)O5	2803	0.000010594	1.783041235 Hartree
80	RY(5)O5	2804	0.000004895	3.043891787 Hartree
81	RY(6)O5	2805	0.000002666	2.134619598 Hartree
82	RY(7)O5	2806	0.000001458	1.722920369 Hartree
83	RY(8)O5	2807	0.000000629	2.005887358 Hartree
84	RY(9)O5	2808	0.000000512	2.182868117 Hartree
85	RY(10)O5	2809	0.000000158	2.082753497 Hartree
86	RY(1)H6	2810	0.001658250	0.651356132 Hartree
87	RY(1)H7	2811	0.002111407	0.655228919 Hartree
88	RY(1)H8	2812	0.002111407	0.655228919 Hartree
89	RY(1)H9	2813	0.002147854	0.680978691 Hartree
90	RY(1)H10	2814	0.002147854	0.680978691 Hartree
91	RY(1)H11	2815	0.001716731	0.673710216 Hartree
92	RY(1)H12	2816	0.001716731	0.673710216 Hartree
93	RY(1)H13	2817	0.000791906	0.659579871 Hartree
94	RY(1)H14	2818	0.001042208	0.672110209 Hartree
95	RY(1)H15	2819	0.001042208	0.672110209 Hartree

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