WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C4H3O4(1-)
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-455.197067573 Hartree
Dipole Moment	2.7065 Debye
Server	batch (125609)
CPU time	2627.1 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.188043
2	C	-0.198278
3	C	0.572454
4	O	-0.640757
5	H	0.458057
6	O	-0.552595
7	H	0.104078
8	C	0.577763
9	O	-0.654190
10	O	-0.581614
11	H	0.103125

Molecular Orbitals

Display Range		- / 126
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-18.98471 Hartree
2	-	2	-18.95580 Hartree
3	-	2	-18.94631 Hartree
4	-	2	-18.93132 Hartree
5	-	2	-10.14708 Hartree
6	-	2	-10.12414 Hartree
7	-	2	-10.05663 Hartree
8	-	2	-10.05536 Hartree
9	-	2	-0.90715 Hartree
10	-	2	-0.87073 Hartree
11	-	2	-0.82321 Hartree
12	-	2	-0.78430 Hartree
13	-	2	-0.63512 Hartree
14	-	2	-0.49204 Hartree
15	-	2	-0.42390 Hartree
16	-	2	-0.38022 Hartree
17	-	2	-0.32351 Hartree
18	-	2	-0.31908 Hartree
19	-	2	-0.26998 Hartree
20	-	2	-0.26328 Hartree
21	-	2	-0.24760 Hartree
22	-	2	-0.23997 Hartree
23	-	2	-0.23778 Hartree
24	-	2	-0.19182 Hartree
25	-	2	-0.13561 Hartree
26	-	2	-0.12168 Hartree
27	-	2	-0.10236 Hartree
28	-	2	-0.09544 Hartree
29	-	2	-0.08949 Hartree
30	-	2	-0.07586 Hartree
31	-	0	0.09901 Hartree
32	-	0	0.22062 Hartree
33	-	0	0.24559 Hartree
34	-	0	0.29008 Hartree
35	-	0	0.31792 Hartree
36	-	0	0.36573 Hartree
37	-	0	0.38301 Hartree
38	-	0	0.45814 Hartree
39	-	0	0.47217 Hartree
40	-	0	0.48878 Hartree
41	-	0	0.55008 Hartree
42	-	0	0.60031 Hartree
43	-	0	0.65975 Hartree
44	-	0	0.69061 Hartree
45	-	0	0.70339 Hartree
46	-	0	0.71923 Hartree
47	-	0	0.74022 Hartree
48	-	0	0.75379 Hartree
49	-	0	0.77711 Hartree
50	-	0	0.78695 Hartree
51	-	0	0.79571 Hartree
52	-	0	0.83034 Hartree
53	-	0	0.84426 Hartree
54	-	0	0.85604 Hartree
55	-	0	0.88067 Hartree
56	-	0	0.96359 Hartree
57	-	0	1.00708 Hartree
58	-	0	1.02107 Hartree
59	-	0	1.05475 Hartree
60	-	0	1.05751 Hartree
61	-	0	1.06317 Hartree
62	-	0	1.10866 Hartree
63	-	0	1.13801 Hartree
64	-	0	1.15267 Hartree
65	-	0	1.18693 Hartree
66	-	0	1.19009 Hartree
67	-	0	1.23197 Hartree
68	-	0	1.26330 Hartree
69	-	0	1.27203 Hartree
70	-	0	1.31713 Hartree
71	-	0	1.33660 Hartree
72	-	0	1.44394 Hartree
73	-	0	1.47502 Hartree
74	-	0	1.52258 Hartree
75	-	0	1.57298 Hartree
76	-	0	1.58916 Hartree
77	-	0	1.60425 Hartree
78	-	0	1.64535 Hartree
79	-	0	1.66135 Hartree
80	-	0	1.71963 Hartree
81	-	0	1.75481 Hartree
82	-	0	1.82744 Hartree
83	-	0	1.89654 Hartree
84	-	0	1.93266 Hartree
85	-	0	1.95259 Hartree
86	-	0	1.96456 Hartree
87	-	0	1.98600 Hartree
88	-	0	1.98994 Hartree
89	-	0	1.99967 Hartree
90	-	0	2.00657 Hartree
91	-	0	2.04914 Hartree
92	-	0	2.06209 Hartree
93	-	0	2.07737 Hartree
94	-	0	2.13553 Hartree
95	-	0	2.14915 Hartree
96	-	0	2.15937 Hartree
97	-	0	2.18543 Hartree
98	-	0	2.20268 Hartree
99	-	0	2.21141 Hartree
100	-	0	2.29759 Hartree
101	-	0	2.41682 Hartree
102	-	0	2.43574 Hartree
103	-	0	2.54942 Hartree
104	-	0	2.59477 Hartree
105	-	0	2.74012 Hartree
106	-	0	2.74180 Hartree
107	-	0	2.81465 Hartree
108	-	0	2.84972 Hartree
109	-	0	2.86479 Hartree
110	-	0	2.86973 Hartree
111	-	0	2.91990 Hartree
112	-	0	3.01160 Hartree
113	-	0	3.04752 Hartree
114	-	0	3.13086 Hartree
115	-	0	3.15772 Hartree
116	-	0	3.30044 Hartree
117	-	0	3.32783 Hartree
118	-	0	3.37537 Hartree
119	-	0	4.04448 Hartree
120	-	0	4.13525 Hartree
121	-	0	4.18116 Hartree
122	-	0	4.39194 Hartree
123	-	0	4.48479 Hartree
124	-	0	4.52747 Hartree
125	-	0	4.66203 Hartree
126	-	0	4.75003 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.28865
2	C	-0.33746
3	C	0.77552
4	O	-0.74491
5	H	0.50674
6	O	-0.66362
7	H	0.22496
8	C	0.76218
9	O	-0.76263
10	O	-0.69362
11	H	0.22149

Natural Atomic Orbitals

Display Range		- / 126
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997708	-10.055483794 Hartree
2	C1 Val(2s)	1.034765100	0.012125358 Hartree
3	C1 Ryd(3s)	0.002098825	1.172671632 Hartree
4	C1 Ryd(4s)	0.000101543	4.367856729 Hartree
5	C1 Val(2p)	1.114643160	0.133064789 Hartree
6	C1 Ryd(3p)	0.004605733	0.970079757 Hartree
7	C1 Val(2p)	1.178697714	0.084069611 Hartree
8	C1 Ryd(3p)	0.005102411	1.214973638 Hartree
9	C1 Val(2p)	0.944428654	0.032471257 Hartree
10	C1 Ryd(3p)	0.000499382	0.765398418 Hartree
11	C1 Ryd(3d)	0.001002693	2.469054833 Hartree
12	C1 Ryd(3d)	0.000732036	2.082966167 Hartree
13	C1 Ryd(3d)	0.000104314	1.901817134 Hartree
14	C1 Ryd(3d)	0.001139817	2.530324948 Hartree
15	C1 Ryd(3d)	0.000732306	2.332702923 Hartree
16	C2 Cor(1s)	1.999997688	-10.056474483 Hartree
17	C2 Val(2s)	1.021573712	0.012759058 Hartree
18	C2 Ryd(3s)	0.001793621	1.167941559 Hartree
19	C2 Ryd(4s)	0.000109153	4.364878971 Hartree
20	C2 Val(2p)	1.134891236	0.122332208 Hartree
21	C2 Ryd(3p)	0.004378811	1.002383335 Hartree
22	C2 Val(2p)	1.155072299	0.082988501 Hartree
23	C2 Ryd(3p)	0.004521389	1.174350078 Hartree
24	C2 Val(2p)	1.010838386	0.026190445 Hartree
25	C2 Ryd(3p)	0.000700830	0.762759831 Hartree
26	C2 Ryd(3d)	0.001189222	2.510723702 Hartree
27	C2 Ryd(3d)	0.000628936	2.062323418 Hartree
28	C2 Ryd(3d)	0.000102140	1.921532413 Hartree
29	C2 Ryd(3d)	0.000913643	2.491897304 Hartree
30	C2 Ryd(3d)	0.000745313	2.337617843 Hartree
31	C3 Cor(1s)	1.999997130	-10.147060591 Hartree
32	C3 Val(2s)	0.778137185	0.073048637 Hartree
33	C3 Ryd(3s)	0.004238557	1.733386179 Hartree
34	C3 Ryd(4s)	0.000365950	3.247687902 Hartree
35	C3 Val(2p)	0.785984221	0.210254503 Hartree
36	C3 Ryd(3p)	0.015895789	0.922613254 Hartree
37	C3 Val(2p)	0.818675740	0.182202118 Hartree
38	C3 Ryd(3p)	0.011164482	0.901354318 Hartree
39	C3 Val(2p)	0.796967300	0.044881446 Hartree
40	C3 Ryd(3p)	0.001690212	0.738401861 Hartree
41	C3 Ryd(3d)	0.004209970	2.711869289 Hartree
42	C3 Ryd(3d)	0.002502934	2.260019254 Hartree
43	C3 Ryd(3d)	0.001524073	2.148634069 Hartree
44	C3 Ryd(3d)	0.002736468	2.661835969 Hartree
45	C3 Ryd(3d)	0.000391922	2.502397537 Hartree
46	O4 Cor(1s)	1.999999082	-18.984689266 Hartree
47	O4 Val(2s)	1.677257884	-0.546926962 Hartree
48	O4 Ryd(3s)	0.000700441	2.193653043 Hartree
49	O4 Ryd(4s)	0.000055312	4.087591556 Hartree
50	O4 Val(2p)	1.670596818	-0.128167902 Hartree
51	O4 Ryd(3p)	0.000865741	1.654622917 Hartree
52	O4 Val(2p)	1.644724286	-0.132418222 Hartree
53	O4 Ryd(3p)	0.001318135	1.361256124 Hartree
54	O4 Val(2p)	1.738577046	-0.124263959 Hartree
55	O4 Ryd(3p)	0.000878290	1.148310461 Hartree
56	O4 Ryd(3d)	0.002643658	2.410784219 Hartree
57	O4 Ryd(3d)	0.000083531	1.952725195 Hartree
58	O4 Ryd(3d)	0.002617218	2.087729939 Hartree
59	O4 Ryd(3d)	0.002889256	2.575165647 Hartree
60	O4 Ryd(3d)	0.001704334	2.290753608 Hartree
61	H5 Val(1s)	0.489684531	0.312521862 Hartree
62	H5 Ryd(2s)	0.003577543	0.987533029 Hartree
63	O6 Cor(1s)	1.999999111	-18.955691909 Hartree
64	O6 Val(2s)	1.710964923	-0.497936218 Hartree
65	O6 Ryd(3s)	0.000522523	2.113802860 Hartree
66	O6 Ryd(4s)	0.000042941	3.713542432 Hartree
67	O6 Val(2p)	1.588610137	-0.102712423 Hartree
68	O6 Ryd(3p)	0.000361576	1.472862385 Hartree
69	O6 Val(2p)	1.865265429	-0.081168531 Hartree
70	O6 Ryd(3p)	0.001275071	1.319171488 Hartree
71	O6 Val(2p)	1.484058049	-0.072440075 Hartree
72	O6 Ryd(3p)	0.000753104	1.177357580 Hartree
73	O6 Ryd(3d)	0.003421905	2.332317423 Hartree
74	O6 Ryd(3d)	0.003572591	2.170872492 Hartree
75	O6 Ryd(3d)	0.000052509	1.997150406 Hartree
76	O6 Ryd(3d)	0.003666306	2.583916605 Hartree
77	O6 Ryd(3d)	0.001053743	2.232966728 Hartree
78	H7 Val(1s)	0.773089080	0.225810508 Hartree
79	H7 Ryd(2s)	0.001953054	0.746373154 Hartree
80	C8 Cor(1s)	1.999997190	-10.124116036 Hartree
81	C8 Val(2s)	0.767697905	0.097626098 Hartree
82	C8 Ryd(3s)	0.003964405	1.893892936 Hartree
83	C8 Ryd(4s)	0.000357480	3.101627594 Hartree
84	C8 Val(2p)	0.816610629	0.214997312 Hartree
85	C8 Ryd(3p)	0.015922982	0.916663732 Hartree
86	C8 Val(2p)	0.792155345	0.222447212 Hartree
87	C8 Ryd(3p)	0.014854988	0.944094824 Hartree
88	C8 Val(2p)	0.812586337	0.065455989 Hartree
89	C8 Ryd(3p)	0.001928117	0.753815947 Hartree
90	C8 Ryd(3d)	0.003834529	2.754129596 Hartree
91	C8 Ryd(3d)	0.001932741	2.229527992 Hartree
92	C8 Ryd(3d)	0.002136246	2.221795283 Hartree
93	C8 Ryd(3d)	0.003482222	2.654178953 Hartree
94	C8 Ryd(3d)	0.000362263	2.518047103 Hartree
95	O9 Cor(1s)	1.999999112	-18.946278067 Hartree
96	O9 Val(2s)	1.701980583	-0.510684169 Hartree
97	O9 Ryd(3s)	0.000809957	2.196560303 Hartree
98	O9 Ryd(4s)	0.000052880	4.020740197 Hartree
99	O9 Val(2p)	1.781366242	-0.084265543 Hartree
100	O9 Ryd(3p)	0.001081978	1.650814386 Hartree
101	O9 Val(2p)	1.592685639	-0.092912210 Hartree
102	O9 Ryd(3p)	0.000764306	1.467121203 Hartree
103	O9 Val(2p)	1.674277812	-0.082528552 Hartree
104	O9 Ryd(3p)	0.000932370	1.182463984 Hartree
105	O9 Ryd(3d)	0.002080503	2.365997041 Hartree
106	O9 Ryd(3d)	0.000053142	1.989849859 Hartree
107	O9 Ryd(3d)	0.002678239	2.158635160 Hartree
108	O9 Ryd(3d)	0.002806112	2.613927871 Hartree
109	O9 Ryd(3d)	0.001061262	2.272423467 Hartree
110	O10 Cor(1s)	1.999999147	-18.931231872 Hartree
111	O10 Val(2s)	1.716045209	-0.478367793 Hartree
112	O10 Ryd(3s)	0.000482627	2.118746497 Hartree
113	O10 Ryd(4s)	0.000028279	3.727994181 Hartree
114	O10 Val(2p)	1.620812012	-0.076748686 Hartree
115	O10 Ryd(3p)	0.000420822	1.483130761 Hartree
116	O10 Val(2p)	1.834912044	-0.061990324 Hartree
117	O10 Ryd(3p)	0.001113611	1.355182227 Hartree
118	O10 Val(2p)	1.507899744	-0.051638380 Hartree
119	O10 Ryd(3p)	0.000840905	1.195886925 Hartree
120	O10 Ryd(3d)	0.003376421	2.463084133 Hartree
121	O10 Ryd(3d)	0.003106820	2.170658134 Hartree
122	O10 Ryd(3d)	0.000315993	2.041602678 Hartree
123	O10 Ryd(3d)	0.003286833	2.493752941 Hartree
124	O10 Ryd(3d)	0.000975572	2.255816294 Hartree
125	H11 Val(1s)	0.776453761	0.227744367 Hartree
126	H11 Ryd(2s)	0.002051820	0.751429276 Hartree

Natural Hybrid Orbitals

Display Range		- / 126
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997708	-10.055483794 Hartree
2	CR(1)C2 s(100.00%)	1.999997688	-10.056474483 Hartree
3	CR(1)C3 s(100.00%)	1.999997130	-10.147060591 Hartree
4	CR(1)O4 s(100.00%)	1.999999082	-18.984689266 Hartree
5	CR(1)O6 s(100.00%)	1.999999111	-18.955691909 Hartree
6	CR(1)C8 s(100.00%)	1.999997190	-10.124116036 Hartree
7	CR(1)O9 s(100.00%)	1.999999112	-18.946278067 Hartree
8	CR(1)O10 s(100.00%)	1.999999147	-18.931231872 Hartree
9	LP(1)O4 s(38.16%)p1.62(61.76%)d0.00(0.08%)	1.963234775	-0.302655570 Hartree
10	LP(1)O6 s(59.44%)p0.68(40.52%)d0.00(0.04%)	1.979737833	-0.385228240 Hartree
11	LP(2)O6 s(0.03%)p99.99(99.80%)d6.34(0.18%)	1.875413256	-0.082234620 Hartree
12	LP(1)O9 s(44.30%)p1.26(55.64%)d0.00(0.06%)	1.957448370	-0.299195101 Hartree
13	LP(2)O9 s(19.70%)p4.07(80.21%)d0.00(0.09%)	1.777624329	-0.187160941 Hartree
14	LP(1)O10 s(60.09%)p0.66(39.88%)d0.00(0.04%)	1.979115648	-0.367430963 Hartree
15	LP(2)O10 s(0.03%)p99.99(99.81%)d5.72(0.16%)	1.879569301	-0.060670243 Hartree
16	BD(1)C1(C2) 1s(39.95%)p1.50(59.98%)d0.00(0.07%)	0.996400361	0.164434579 Hartree
17	BD(1)C2(C1) 2s(40.36%)p1.48(59.58%)d0.00(0.07%)	1.008905323	0.156905234 Hartree
18	BD(2)C1(C2) 1s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.945172455	0.032008589 Hartree
19	BD(2)C2(C1) 2s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.011650306	0.025222047 Hartree
20	BD(1)C1(C8) 1s(32.42%)p2.08(67.53%)d0.00(0.06%)	1.120354548	0.049654996 Hartree
21	BD(1)C8(C1) 8s(34.98%)p1.86(64.94%)d0.00(0.08%)	0.956455551	0.099681045 Hartree
22	BD(1)C1(H11) 1s(27.63%)p2.62(72.29%)d0.00(0.08%)	1.215892641	0.032640253 Hartree
23	BD(1)H11(C1) 11s(100.00%)	0.776447585	0.229312482 Hartree
24	BD(1)C2(C3) 2s(31.79%)p2.14(68.14%)d0.00(0.06%)	1.087952632	0.050841313 Hartree
25	BD(1)C3(C2) 3s(37.04%)p1.70(62.89%)d0.00(0.07%)	0.976524121	0.081232542 Hartree
26	BD(1)C2(H7) 2s(27.83%)p2.59(72.09%)d0.00(0.08%)	1.219045253	0.027554754 Hartree
27	BD(1)H7(C2) 7s(100.00%)	0.773083290	0.227334238 Hartree
28	BD(1)C3(O4) 3s(29.91%)p2.34(69.89%)d0.01(0.21%)	0.709313621	0.179756803 Hartree
29	BD(1)O4(C3) 4s(34.23%)p1.92(65.58%)d0.01(0.20%)	1.363210241	-0.234262346 Hartree
30	BD(1)C3(O6) 3s(32.89%)p2.04(66.95%)d0.00(0.16%)	0.702828932	0.243665430 Hartree
31	BD(1)O6(C3) 6s(40.51%)p1.46(59.20%)d0.01(0.30%)	1.318402005	-0.210140527 Hartree
32	BD(2)C3(O6) 3s(0.00%)p1.00(99.73%)d0.00(0.27%)	0.797557343	0.046795373 Hartree
33	BD(2)O6(C3) 6s(0.00%)p1.00(99.75%)d0.00(0.25%)	1.487609422	-0.072747682 Hartree
34	BD(1)O4(H5) 4s(27.58%)p2.62(72.27%)d0.01(0.16%)	1.674315360	-0.267440742 Hartree
35	BD(1)H5(O4) 5s(100.00%)	0.488977187	0.328758245 Hartree
36	BD(1)O4(O9) 4s(0.00%)p1.00(99.85%)d0.00(0.15%)	1.741180857	-0.125491555 Hartree
37	BD(1)O9(O4) 9s(0.00%)p1.00(99.86%)d0.00(0.14%)	1.676610887	-0.083644130 Hartree
38	BD(1)C8(O9) 8s(31.63%)p2.16(68.17%)d0.01(0.20%)	0.714947144	0.219708695 Hartree
39	BD(1)O9(C8) 9s(35.99%)p1.77(63.80%)d0.01(0.21%)	1.347775148	-0.198474983 Hartree
40	BD(1)C8(O10) 8s(33.21%)p2.01(66.63%)d0.00(0.16%)	0.710710161	0.256116230 Hartree
41	BD(1)O10(C8) 10s(39.85%)p1.50(59.86%)d0.01(0.28%)	1.321209037	-0.184855245 Hartree
42	BD(2)C8(O10) 8s(0.00%)p1.00(99.73%)d0.00(0.27%)	0.812935220	0.067081821 Hartree
43	BD(2)O10(C8) 10s(0.00%)p1.00(99.77%)d0.00(0.23%)	1.511236050	-0.051951144 Hartree
44	RY(1)C1 s(1.35%)p70.65(95.53%)d2.31(3.12%)	0.005198133	1.294264536 Hartree
45	RY(2)C1 s(3.78%)p24.69(93.24%)d0.79(2.99%)	0.003534687	1.014239939 Hartree
46	RY(3)C1 s(84.83%)p0.07(6.09%)d0.11(9.08%)	0.001177792	1.312901925 Hartree
47	RY(4)C1 s(0.00%)p1.00(37.11%)d1.69(62.89%)	0.000384463	1.583715061 Hartree
48	RY(5)C1 s(12.01%)p0.04(0.52%)d7.28(87.48%)	0.000194270	2.351652713 Hartree
49	RY(6)C1 s(0.00%)p1.00(58.58%)d0.71(41.42%)	0.000175690	1.297015755 Hartree
50	RY(7)C1 s(11.39%)p0.33(3.78%)d7.45(84.83%)	0.000100717	2.623528733 Hartree
51	RY(8)C1 s(0.00%)p1.00(4.37%)d21.87(95.63%)	0.000031779	1.869913570 Hartree
52	RY(9)C1 s(84.70%)p0.01(1.04%)d0.17(14.25%)	0.000027620	3.981228274 Hartree
53	RY(10)C1 s(1.94%)p0.01(0.01%)d50.50(98.05%)	0.000008532	2.462378269 Hartree
54	RY(1)C2 s(0.32%)p99.99(94.94%)d14.60(4.74%)	0.004749498	1.323081643 Hartree
55	RY(2)C2 s(6.01%)p15.30(91.85%)d0.36(2.15%)	0.003232340	0.984340230 Hartree
56	RY(3)C2 s(82.30%)p0.08(6.94%)d0.13(10.77%)	0.001014913	1.351563462 Hartree
57	RY(4)C2 s(0.00%)p1.00(61.10%)d0.64(38.90%)	0.000450387	1.269477927 Hartree
58	RY(5)C2 s(18.93%)p0.00(0.06%)d4.28(81.01%)	0.000166897	2.485315082 Hartree
59	RY(6)C2 s(0.00%)p1.00(36.57%)d1.73(63.43%)	0.000140679	1.593061317 Hartree
60	RY(7)C2 s(10.48%)p0.46(4.84%)d8.08(84.68%)	0.000084719	2.577686223 Hartree
61	RY(8)C2 s(0.00%)p1.00(2.37%)d41.12(97.63%)	0.000028920	1.885044815 Hartree
62	RY(9)C2 s(81.09%)p0.02(1.53%)d0.21(17.38%)	0.000028182	3.879917024 Hartree
63	RY(10)C2 s(0.91%)p0.03(0.03%)d99.99(99.06%)	0.000008643	2.430667595 Hartree
64	RY(1)C3 s(8.70%)p10.37(90.18%)d0.13(1.12%)	0.015544551	1.048108997 Hartree
65	RY(2)C3 s(11.50%)p6.14(70.57%)d1.56(17.93%)	0.012872244	1.179998412 Hartree
66	RY(3)C3 s(0.00%)p1.00(0.24%)d99.99(99.76%)	0.004299014	2.298309882 Hartree
67	RY(4)C3 s(4.91%)p3.26(15.98%)d16.12(79.11%)	0.002654425	2.438856407 Hartree
68	RY(5)C3 s(6.57%)p0.79(5.16%)d13.43(88.27%)	0.001841209	2.480772303 Hartree
69	RY(6)C3 s(0.00%)p1.00(25.09%)d2.99(74.91%)	0.000813700	1.755053450 Hartree
70	RY(7)C3 s(84.10%)p0.01(0.52%)d0.18(15.38%)	0.000143604	2.175236102 Hartree
71	RY(8)C3 s(72.02%)p0.24(17.43%)d0.15(10.55%)	0.000072751	2.858647656 Hartree
72	RY(9)C3 s(0.00%)p1.00(74.94%)d0.33(25.06%)	0.000014461	1.091777923 Hartree
73	RY(10)C3 s(12.37%)p0.03(0.43%)d7.05(87.20%)	0.000004825	2.460375052 Hartree
74	RY(1)O4 s(0.00%)p1.00(93.18%)d0.07(6.82%)	0.000946943	1.166947428 Hartree
75	RY(2)O4 s(29.26%)p2.18(63.92%)d0.23(6.83%)	0.000926781	1.853648291 Hartree
76	RY(3)O4 s(46.72%)p0.63(29.41%)d0.51(23.87%)	0.000824230	1.774099219 Hartree
77	RY(4)O4 s(0.21%)p99.99(95.17%)d22.19(4.62%)	0.000178178	1.719245101 Hartree
78	RY(5)O4 s(9.08%)p0.43(3.87%)d9.59(87.05%)	0.000035993	2.482674740 Hartree
79	RY(6)O4 s(0.00%)p1.00(1.30%)d76.19(98.70%)	0.000024633	1.929916874 Hartree
80	RY(7)O4 s(22.41%)p0.06(1.43%)d3.40(76.16%)	0.000017601	2.353956769 Hartree
81	RY(8)O4 s(85.75%)p0.01(0.59%)d0.16(13.65%)	0.000008182	3.989967150 Hartree
82	RY(9)O4 s(0.00%)p1.00(5.67%)d16.63(94.33%)	0.000003651	2.093128888 Hartree
83	RY(10)O4 s(6.61%)p0.91(6.01%)d13.21(87.38%)	0.000004526	2.397081418 Hartree
84	RY(1)H5 s(100.00%)	0.004284886	0.971296646 Hartree
85	RY(1)O6 s(0.73%)p99.99(97.59%)d2.31(1.68%)	0.001166960	1.316094259 Hartree
86	RY(2)O6 s(0.00%)p1.00(98.22%)d0.02(1.78%)	0.000806136	1.172780631 Hartree
87	RY(3)O6 s(61.56%)p0.55(33.75%)d0.08(4.69%)	0.000327720	2.280540744 Hartree
88	RY(4)O6 s(56.28%)p0.54(30.38%)d0.24(13.34%)	0.000068660	1.823231521 Hartree
89	RY(5)O6 s(21.70%)p1.50(32.60%)d2.11(45.70%)	0.000042494	2.404455388 Hartree
90	RY(6)O6 s(0.00%)p1.00(0.41%)d99.99(99.59%)	0.000020340	2.000934619 Hartree
91	RY(7)O6 s(16.76%)p0.16(2.69%)d4.80(80.55%)	0.000020661	2.603790324 Hartree
92	RY(8)O6 s(10.58%)p0.07(0.73%)d8.38(88.69%)	0.000003550	2.103565477 Hartree
93	RY(9)O6 s(32.42%)p0.08(2.75%)d2.00(64.83%)	0.000001413	3.232688423 Hartree
94	RY(10)O6 s(0.00%)p1.00(1.62%)d60.68(98.38%)	0.000000355	2.171972835 Hartree
95	RY(1)H7 s(100.00%)	0.001958845	0.744849424 Hartree
96	RY(1)C8 s(1.03%)p93.29(96.22%)d2.66(2.75%)	0.018699238	1.048866543 Hartree
97	RY(2)C8 s(18.66%)p3.65(68.03%)d0.71(13.31%)	0.013179744	1.140803014 Hartree
98	RY(3)C8 s(0.00%)p1.00(0.29%)d99.99(99.71%)	0.004962175	2.335891103 Hartree
99	RY(4)C8 s(9.58%)p1.12(10.72%)d8.32(79.70%)	0.002820534	2.644775377 Hartree
100	RY(5)C8 s(0.98%)p0.98(0.96%)d99.99(98.06%)	0.002206825	2.689532162 Hartree
101	RY(6)C8 s(0.00%)p1.00(35.44%)d1.82(64.56%)	0.000675161	1.619832672 Hartree
102	RY(7)C8 s(70.97%)p0.18(13.11%)d0.22(15.92%)	0.000125078	3.633702824 Hartree
103	RY(8)C8 s(87.11%)p0.12(10.85%)d0.02(2.05%)	0.000095084	1.108586104 Hartree
104	RY(9)C8 s(0.00%)p1.00(64.55%)d0.55(35.45%)	0.000010885	1.247789615 Hartree
105	RY(10)C8 s(11.85%)p0.03(0.36%)d7.41(87.78%)	0.000003388	2.475933365 Hartree
106	RY(1)O9 s(0.00%)p1.00(92.44%)d0.08(7.56%)	0.001288885	1.209095648 Hartree
107	RY(2)O9 s(14.44%)p5.66(81.73%)d0.27(3.83%)	0.000872222	1.724727906 Hartree
108	RY(3)O9 s(63.20%)p0.21(13.40%)d0.37(23.40%)	0.000647520	1.946375227 Hartree
109	RY(4)O9 s(9.10%)p9.62(87.53%)d0.37(3.37%)	0.000258372	1.723089465 Hartree
110	RY(5)O9 s(0.00%)p1.00(5.62%)d16.79(94.38%)	0.000032381	1.958796166 Hartree
111	RY(6)O9 s(0.59%)p6.27(3.72%)d99.99(95.69%)	0.000028208	2.212169619 Hartree
112	RY(7)O9 s(47.45%)p0.04(1.80%)d1.07(50.75%)	0.000019358	2.983520455 Hartree
113	RY(8)O9 s(55.09%)p0.19(10.34%)d0.63(34.57%)	0.000011771	3.188209907 Hartree
114	RY(9)O9 s(0.00%)p1.00(2.08%)d47.09(97.92%)	0.000009410	2.164172768 Hartree
115	RY(10)O9 s(10.14%)p0.18(1.83%)d8.68(88.03%)	0.000004164	2.806460994 Hartree
116	RY(1)O10 s(1.18%)p81.83(96.24%)d2.20(2.59%)	0.001088589	1.344354555 Hartree
117	RY(2)O10 s(0.00%)p1.00(98.28%)d0.02(1.72%)	0.000913174	1.191530289 Hartree
118	RY(3)O10 s(60.60%)p0.54(32.99%)d0.11(6.41%)	0.000355677	2.350669874 Hartree
119	RY(4)O10 s(29.81%)p2.12(63.16%)d0.24(7.03%)	0.000059192	1.277145448 Hartree
120	RY(5)O10 s(24.11%)p0.01(0.26%)d3.14(75.62%)	0.000035144	2.575798132 Hartree
121	RY(6)O10 s(59.33%)p0.10(5.78%)d0.59(34.89%)	0.000017419	3.277006532 Hartree
122	RY(7)O10 s(0.00%)p1.00(0.40%)d99.99(99.60%)	0.000014016	2.025569671 Hartree
123	RY(8)O10 s(6.65%)p0.13(0.90%)d13.89(92.45%)	0.000002736	2.068391931 Hartree
124	RY(9)O10 s(0.00%)p1.00(1.56%)d63.26(98.44%)	0.000000220	2.191360540 Hartree
125	RY(10)O10 s(18.35%)p0.06(1.13%)d4.39(80.52%)	0.000000688	3.000190209 Hartree
126	RY(1)H11 s(100.00%)	0.002057996	0.749861161 Hartree

Natural Bond Orbitals

Display Range		- / 126
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	120	1.999997708	-10.055483794 Hartree
2	CR(1)C2	121	1.999997688	-10.056474483 Hartree
3	CR(1)C3	122	1.999997130	-10.147060591 Hartree
4	CR(1)O4	123	1.999999082	-18.984689266 Hartree
5	CR(1)O6	124	1.999999111	-18.955691909 Hartree
6	CR(1)C8	125	1.999997190	-10.124116036 Hartree
7	CR(1)O9	126	1.999999112	-18.946278067 Hartree
8	CR(1)O10	127	1.999999147	-18.931231872 Hartree
9	LP(1)O4	128	1.963234775	-0.302655570 Hartree
10	LP(1)O6	129	1.979737833	-0.385228240 Hartree
11	LP(2)O6	130	1.875413256	-0.082234620 Hartree
12	LP(1)O9	131	1.957448370	-0.299195101 Hartree
13	LP(2)O9	132	1.777624329	-0.187160941 Hartree
14	LP(1)O10	133	1.979115648	-0.367430963 Hartree
15	LP(2)O10	134	1.879569301	-0.060670243 Hartree
16	BD(1)C1-C2	135, 136	1.988197371	-0.485066931 Hartree
17	BD(2)C1-C2	137, 138	1.899526722	-0.130868878 Hartree
18	BD(1)C1-C8	139, 140	1.988374549	-0.405719982 Hartree
19	BD(1)C1-H11	141, 142	1.978094649	-0.338970894 Hartree
20	BD(1)C2-C3	143, 144	1.988787507	-0.427864836 Hartree
21	BD(1)C2-H7	145, 146	1.977426521	-0.342513798 Hartree
22	BD(1)C3-O4	147, 148	1.996594614	-0.661606445 Hartree
23	BD(1)C3-O6	149, 150	1.995989203	-0.719341299 Hartree
24	BD(2)C3-O6	151, 152	1.974408879	-0.198996659 Hartree
25	BD(1)O4-H5	153, 154	1.977627331	-0.456122850 Hartree
26	BD(1)O4-O9	155, 156	1.756728216	-0.126207804 Hartree
27	BD(1)C8-O9	157, 158	1.996825876	-0.655122497 Hartree
28	BD(1)C8-O10	159, 160	1.996112709	-0.687238707 Hartree
29	BD(2)C8-O10	161, 162	1.970275579	-0.174392069 Hartree
30	BD*(1)O4-O9		1.661063529	-0.082927882 Hartree
31	BD*(1)C1-C2		0.017108313	0.806406743 Hartree
32	BD*(2)C1-C2		0.057296039	0.188099515 Hartree
33	BD*(1)C1-C8		0.088435549	0.555056023 Hartree
34	BD*(1)C1-H11		0.014245577	0.600923630 Hartree
35	BD*(1)C2-C3		0.075689247	0.559938691 Hartree
36	BD*(1)C2-H7		0.014702021	0.597402790 Hartree
37	BD*(1)C3-O4		0.075929247	0.607100901 Hartree
38	BD*(1)C3-O6		0.025241733	0.752866202 Hartree
39	BD*(2)C3-O6		0.310757886	0.173044351 Hartree
40	BD*(1)O4-H5		0.185665217	0.517440353 Hartree
41	BD*(1)C8-O9		0.065896417	0.676356209 Hartree
42	BD*(1)C8-O10		0.035806489	0.758499692 Hartree
43	BD*(2)C8-O10		0.353895690	0.189522747 Hartree
44	RY(1)C1	163	0.005198133	1.294264536 Hartree
45	RY(2)C1	164	0.003534687	1.014239939 Hartree
46	RY(3)C1	165	0.001177792	1.312901925 Hartree
47	RY(4)C1	166	0.000384463	1.583715061 Hartree
48	RY(5)C1	167	0.000194270	2.351652713 Hartree
49	RY(6)C1	168	0.000175690	1.297015755 Hartree
50	RY(7)C1	169	0.000100717	2.623528733 Hartree
51	RY(8)C1	170	0.000031779	1.869913570 Hartree
52	RY(9)C1	171	0.000027620	3.981228274 Hartree
53	RY(10)C1	172	0.000008532	2.462378269 Hartree
54	RY(1)C2	173	0.004749498	1.323081643 Hartree
55	RY(2)C2	174	0.003232340	0.984340230 Hartree
56	RY(3)C2	175	0.001014913	1.351563462 Hartree
57	RY(4)C2	176	0.000450387	1.269477927 Hartree
58	RY(5)C2	177	0.000166897	2.485315082 Hartree
59	RY(6)C2	178	0.000140679	1.593061317 Hartree
60	RY(7)C2	179	0.000084719	2.577686223 Hartree
61	RY(8)C2	180	0.000028920	1.885044815 Hartree
62	RY(9)C2	181	0.000028182	3.879917024 Hartree
63	RY(10)C2	182	0.000008643	2.430667595 Hartree
64	RY(1)C3	183	0.015544551	1.048108997 Hartree
65	RY(2)C3	184	0.012872244	1.179998412 Hartree
66	RY(3)C3	185	0.004299014	2.298309882 Hartree
67	RY(4)C3	186	0.002654425	2.438856407 Hartree
68	RY(5)C3	187	0.001841209	2.480772303 Hartree
69	RY(6)C3	188	0.000813700	1.755053450 Hartree
70	RY(7)C3	189	0.000143604	2.175236102 Hartree
71	RY(8)C3	190	0.000072751	2.858647656 Hartree
72	RY(9)C3	191	0.000014461	1.091777923 Hartree
73	RY(10)C3	192	0.000004825	2.460375052 Hartree
74	RY(1)O4	193	0.000946943	1.166947428 Hartree
75	RY(2)O4	194	0.000926781	1.853648291 Hartree
76	RY(3)O4	195	0.000824230	1.774099219 Hartree
77	RY(4)O4	196	0.000178178	1.719245101 Hartree
78	RY(5)O4	197	0.000035993	2.482674740 Hartree
79	RY(6)O4	198	0.000024633	1.929916874 Hartree
80	RY(7)O4	199	0.000017601	2.353956769 Hartree
81	RY(8)O4	200	0.000008182	3.989967150 Hartree
82	RY(9)O4	201	0.000003651	2.093128888 Hartree
83	RY(10)O4	202	0.000004526	2.397081418 Hartree
84	RY(1)H5	203	0.004284886	0.971296646 Hartree
85	RY(1)O6	204	0.001166960	1.316094259 Hartree
86	RY(2)O6	205	0.000806136	1.172780631 Hartree
87	RY(3)O6	206	0.000327720	2.280540744 Hartree
88	RY(4)O6	207	0.000068660	1.823231521 Hartree
89	RY(5)O6	208	0.000042494	2.404455388 Hartree
90	RY(6)O6	209	0.000020340	2.000934619 Hartree
91	RY(7)O6	210	0.000020661	2.603790324 Hartree
92	RY(8)O6	211	0.000003550	2.103565477 Hartree
93	RY(9)O6	212	0.000001413	3.232688423 Hartree
94	RY(10)O6	213	0.000000355	2.171972835 Hartree
95	RY(1)H7	214	0.001958845	0.744849424 Hartree
96	RY(1)C8	215	0.018699238	1.048866543 Hartree
97	RY(2)C8	216	0.013179744	1.140803014 Hartree
98	RY(3)C8	217	0.004962175	2.335891103 Hartree
99	RY(4)C8	218	0.002820534	2.644775377 Hartree
100	RY(5)C8	219	0.002206825	2.689532162 Hartree
101	RY(6)C8	220	0.000675161	1.619832672 Hartree
102	RY(7)C8	221	0.000125078	3.633702824 Hartree
103	RY(8)C8	222	0.000095084	1.108586104 Hartree
104	RY(9)C8	223	0.000010885	1.247789615 Hartree
105	RY(10)C8	224	0.000003388	2.475933365 Hartree
106	RY(1)O9	225	0.001288885	1.209095648 Hartree
107	RY(2)O9	226	0.000872222	1.724727906 Hartree
108	RY(3)O9	227	0.000647520	1.946375227 Hartree
109	RY(4)O9	228	0.000258372	1.723089465 Hartree
110	RY(5)O9	229	0.000032381	1.958796166 Hartree
111	RY(6)O9	230	0.000028208	2.212169619 Hartree
112	RY(7)O9	231	0.000019358	2.983520455 Hartree
113	RY(8)O9	232	0.000011771	3.188209907 Hartree
114	RY(9)O9	233	0.000009410	2.164172768 Hartree
115	RY(10)O9	234	0.000004164	2.806460994 Hartree
116	RY(1)O10	235	0.001088589	1.344354555 Hartree
117	RY(2)O10	236	0.000913174	1.191530289 Hartree
118	RY(3)O10	237	0.000355677	2.350669874 Hartree
119	RY(4)O10	238	0.000059192	1.277145448 Hartree
120	RY(5)O10	239	0.000035144	2.575798132 Hartree
121	RY(6)O10	240	0.000017419	3.277006532 Hartree
122	RY(7)O10	241	0.000014016	2.025569671 Hartree
123	RY(8)O10	242	0.000002736	2.068391931 Hartree
124	RY(9)O10	243	0.000000220	2.191360540 Hartree
125	RY(10)O10	244	0.000000688	3.000190209 Hartree
126	RY(1)H11	245	0.002057996	0.749861161 Hartree

Quote