WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C4H3O4(1-)
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-455.170850659 Hartree
Dipole Moment	7.9682 Debye
Server	batch (125613)
CPU time	93.9 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.149215
2	C	-0.185266
3	C	0.549296
4	O	-0.594109
5	H	0.375155
6	O	-0.535593
7	H	0.139929
8	C	0.514295
9	O	-0.621164
10	O	-0.612394
11	H	0.119066

Molecular Orbitals

Display Range		- / 126
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.06298 Hartree
2	-	2	-19.00221 Hartree
3	-	2	-18.89163 Hartree
4	-	2	-18.88953 Hartree
5	-	2	-10.18368 Hartree
6	-	2	-10.08129 Hartree
7	-	2	-10.04518 Hartree
8	-	2	-10.04171 Hartree
9	-	2	-0.96770 Hartree
10	-	2	-0.87271 Hartree
11	-	2	-0.82173 Hartree
12	-	2	-0.73817 Hartree
13	-	2	-0.63798 Hartree
14	-	2	-0.51189 Hartree
15	-	2	-0.44004 Hartree
16	-	2	-0.35550 Hartree
17	-	2	-0.33972 Hartree
18	-	2	-0.32649 Hartree
19	-	2	-0.30765 Hartree
20	-	2	-0.26810 Hartree
21	-	2	-0.25195 Hartree
22	-	2	-0.21947 Hartree
23	-	2	-0.20546 Hartree
24	-	2	-0.19102 Hartree
25	-	2	-0.18663 Hartree
26	-	2	-0.14503 Hartree
27	-	2	-0.11789 Hartree
28	-	2	-0.04875 Hartree
29	-	2	-0.04105 Hartree
30	-	2	-0.03434 Hartree
31	-	0	0.09435 Hartree
32	-	0	0.19266 Hartree
33	-	0	0.22321 Hartree
34	-	0	0.28391 Hartree
35	-	0	0.30559 Hartree
36	-	0	0.32220 Hartree
37	-	0	0.37491 Hartree
38	-	0	0.41628 Hartree
39	-	0	0.44355 Hartree
40	-	0	0.49451 Hartree
41	-	0	0.51304 Hartree
42	-	0	0.60361 Hartree
43	-	0	0.62113 Hartree
44	-	0	0.66223 Hartree
45	-	0	0.67139 Hartree
46	-	0	0.72530 Hartree
47	-	0	0.77173 Hartree
48	-	0	0.77547 Hartree
49	-	0	0.79782 Hartree
50	-	0	0.81100 Hartree
51	-	0	0.82064 Hartree
52	-	0	0.84078 Hartree
53	-	0	0.87137 Hartree
54	-	0	0.88575 Hartree
55	-	0	0.92032 Hartree
56	-	0	0.94749 Hartree
57	-	0	0.99581 Hartree
58	-	0	1.02543 Hartree
59	-	0	1.03195 Hartree
60	-	0	1.05007 Hartree
61	-	0	1.05385 Hartree
62	-	0	1.07356 Hartree
63	-	0	1.11860 Hartree
64	-	0	1.15161 Hartree
65	-	0	1.16382 Hartree
66	-	0	1.18718 Hartree
67	-	0	1.19269 Hartree
68	-	0	1.20021 Hartree
69	-	0	1.27462 Hartree
70	-	0	1.29811 Hartree
71	-	0	1.32066 Hartree
72	-	0	1.36355 Hartree
73	-	0	1.42283 Hartree
74	-	0	1.46890 Hartree
75	-	0	1.48203 Hartree
76	-	0	1.53512 Hartree
77	-	0	1.59469 Hartree
78	-	0	1.61406 Hartree
79	-	0	1.66061 Hartree
80	-	0	1.70055 Hartree
81	-	0	1.74803 Hartree
82	-	0	1.84091 Hartree
83	-	0	1.84711 Hartree
84	-	0	1.88550 Hartree
85	-	0	1.90417 Hartree
86	-	0	1.93272 Hartree
87	-	0	1.94775 Hartree
88	-	0	1.98168 Hartree
89	-	0	1.99953 Hartree
90	-	0	2.03506 Hartree
91	-	0	2.04188 Hartree
92	-	0	2.06262 Hartree
93	-	0	2.10301 Hartree
94	-	0	2.12705 Hartree
95	-	0	2.14761 Hartree
96	-	0	2.16851 Hartree
97	-	0	2.19181 Hartree
98	-	0	2.25808 Hartree
99	-	0	2.26591 Hartree
100	-	0	2.31311 Hartree
101	-	0	2.40288 Hartree
102	-	0	2.44270 Hartree
103	-	0	2.51899 Hartree
104	-	0	2.56204 Hartree
105	-	0	2.63998 Hartree
106	-	0	2.70359 Hartree
107	-	0	2.75771 Hartree
108	-	0	2.79495 Hartree
109	-	0	2.82118 Hartree
110	-	0	2.83517 Hartree
111	-	0	2.94545 Hartree
112	-	0	3.06021 Hartree
113	-	0	3.07047 Hartree
114	-	0	3.10541 Hartree
115	-	0	3.16100 Hartree
116	-	0	3.19743 Hartree
117	-	0	3.30434 Hartree
118	-	0	3.35450 Hartree
119	-	0	3.95173 Hartree
120	-	0	4.06113 Hartree
121	-	0	4.22957 Hartree
122	-	0	4.29754 Hartree
123	-	0	4.39701 Hartree
124	-	0	4.49458 Hartree
125	-	0	4.58871 Hartree
126	-	0	4.69164 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.18421
2	C	-0.40903
3	C	0.78078
4	O	-0.73049
5	H	0.47557
6	O	-0.64708
7	H	0.25309
8	C	0.73482
9	O	-0.73928
10	O	-0.75247
11	H	0.21831

Natural Atomic Orbitals

Display Range		- / 126
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997717	-10.045116432 Hartree
2	C1 Val(2s)	1.058771171	0.021283151 Hartree
3	C1 Ryd(3s)	0.002393801	1.181234212 Hartree
4	C1 Ryd(4s)	0.000090922	4.369690063 Hartree
5	C1 Val(2p)	1.121896872	0.131780090 Hartree
6	C1 Ryd(3p)	0.004834807	0.983827909 Hartree
7	C1 Val(2p)	1.160032907	0.121682851 Hartree
8	C1 Ryd(3p)	0.006325620	1.184291952 Hartree
9	C1 Val(2p)	0.825176246	0.055239262 Hartree
10	C1 Ryd(3p)	0.000731144	0.779749613 Hartree
11	C1 Ryd(3d)	0.001098078	2.502616699 Hartree
12	C1 Ryd(3d)	0.000687628	2.099149362 Hartree
13	C1 Ryd(3d)	0.000399264	2.013716046 Hartree
14	C1 Ryd(3d)	0.001112406	2.499830507 Hartree
15	C1 Ryd(3d)	0.000664290	2.308980208 Hartree
16	C2 Cor(1s)	1.999997557	-10.041734406 Hartree
17	C2 Val(2s)	1.002143435	0.032559620 Hartree
18	C2 Ryd(3s)	0.001349717	1.177429217 Hartree
19	C2 Ryd(4s)	0.000106896	4.361145398 Hartree
20	C2 Val(2p)	1.066744126	0.122643043 Hartree
21	C2 Ryd(3p)	0.004439517	0.994629899 Hartree
22	C2 Val(2p)	1.221327982	0.091420105 Hartree
23	C2 Ryd(3p)	0.005205808	1.180429043 Hartree
24	C2 Val(2p)	1.102736150	0.034661926 Hartree
25	C2 Ryd(3p)	0.001488949	0.780398866 Hartree
26	C2 Ryd(3d)	0.000839810	2.494075662 Hartree
27	C2 Ryd(3d)	0.000178617	2.085572645 Hartree
28	C2 Ryd(3d)	0.000537272	1.989626047 Hartree
29	C2 Ryd(3d)	0.001195676	2.526001748 Hartree
30	C2 Ryd(3d)	0.000739675	2.334784403 Hartree
31	C3 Cor(1s)	1.999996659	-10.183649997 Hartree
32	C3 Val(2s)	0.800158817	0.030600639 Hartree
33	C3 Ryd(3s)	0.003739774	1.485015466 Hartree
34	C3 Ryd(4s)	0.000499071	3.469301932 Hartree
35	C3 Val(2p)	0.905085954	0.145703899 Hartree
36	C3 Ryd(3p)	0.012017336	0.850505970 Hartree
37	C3 Val(2p)	0.688805104	0.153114468 Hartree
38	C3 Ryd(3p)	0.014448200	0.918822519 Hartree
39	C3 Val(2p)	0.782024042	0.012946473 Hartree
40	C3 Ryd(3p)	0.001566344	0.715216425 Hartree
41	C3 Ryd(3d)	0.002040524	2.593563479 Hartree
42	C3 Ryd(3d)	0.001793224	2.163965464 Hartree
43	C3 Ryd(3d)	0.002176127	2.195792570 Hartree
44	C3 Ryd(3d)	0.004291828	2.679447651 Hartree
45	C3 Ryd(3d)	0.000581985	2.439726296 Hartree
46	O4 Cor(1s)	1.999998636	-19.062956045 Hartree
47	O4 Val(2s)	1.700726927	-0.636516107 Hartree
48	O4 Ryd(3s)	0.001000316	2.009421781 Hartree
49	O4 Ryd(4s)	0.000091690	3.872256312 Hartree
50	O4 Val(2p)	1.563157976	-0.191194434 Hartree
51	O4 Ryd(3p)	0.000797127	1.391158069 Hartree
52	O4 Val(2p)	1.613600570	-0.198072171 Hartree
53	O4 Ryd(3p)	0.001437525	1.185658749 Hartree
54	O4 Val(2p)	1.839417564	-0.199473941 Hartree
55	O4 Ryd(3p)	0.000681416	1.077304214 Hartree
56	O4 Ryd(3d)	0.001724318	2.157397192 Hartree
57	O4 Ryd(3d)	0.000780491	1.851879404 Hartree
58	O4 Ryd(3d)	0.001867964	2.064957454 Hartree
59	O4 Ryd(3d)	0.003344752	2.571188227 Hartree
60	O4 Ryd(3d)	0.001863765	2.231999727 Hartree
61	H5 Val(1s)	0.519628160	0.222433065 Hartree
62	H5 Ryd(2s)	0.004806627	0.766336793 Hartree
63	O6 Cor(1s)	1.999999091	-19.002080010 Hartree
64	O6 Val(2s)	1.708078591	-0.539865385 Hartree
65	O6 Ryd(3s)	0.000325222	2.092683844 Hartree
66	O6 Ryd(4s)	0.000074079	3.694813255 Hartree
67	O6 Val(2p)	1.695650631	-0.138565874 Hartree
68	O6 Ryd(3p)	0.000658883	1.397373702 Hartree
69	O6 Val(2p)	1.733556028	-0.135225596 Hartree
70	O6 Ryd(3p)	0.001225370	1.325561980 Hartree
71	O6 Val(2p)	1.494227615	-0.116141058 Hartree
72	O6 Ryd(3p)	0.000694357	1.148504434 Hartree
73	O6 Ryd(3d)	0.003866089	2.534160875 Hartree
74	O6 Ryd(3d)	0.002144142	2.068924463 Hartree
75	O6 Ryd(3d)	0.001790482	2.041056610 Hartree
76	O6 Ryd(3d)	0.003548128	2.263429958 Hartree
77	O6 Ryd(3d)	0.001239989	2.163875225 Hartree
78	H7 Val(1s)	0.743955846	0.261485561 Hartree
79	H7 Ryd(2s)	0.002954199	0.779465072 Hartree
80	C8 Cor(1s)	1.999997057	-10.081261747 Hartree
81	C8 Val(2s)	0.759218457	0.138105467 Hartree
82	C8 Ryd(3s)	0.003797498	2.032269739 Hartree
83	C8 Ryd(4s)	0.000340384	2.990644998 Hartree
84	C8 Val(2p)	0.867167901	0.208027556 Hartree
85	C8 Ryd(3p)	0.012014338	0.886756610 Hartree
86	C8 Val(2p)	0.748344371	0.297973621 Hartree
87	C8 Ryd(3p)	0.025831886	0.993344366 Hartree
88	C8 Val(2p)	0.832467984	0.115667577 Hartree
89	C8 Ryd(3p)	0.003789655	0.789456265 Hartree
90	C8 Ryd(3d)	0.003628408	2.672905148 Hartree
91	C8 Ryd(3d)	0.000703684	2.194830118 Hartree
92	C8 Ryd(3d)	0.003233281	2.474232258 Hartree
93	C8 Ryd(3d)	0.003823481	2.741381331 Hartree
94	C8 Ryd(3d)	0.000820523	2.506228421 Hartree
95	O9 Cor(1s)	1.999999197	-18.891561070 Hartree
96	O9 Val(2s)	1.727243403	-0.447614913 Hartree
97	O9 Ryd(3s)	0.000536654	2.125144659 Hartree
98	O9 Ryd(4s)	0.000024880	3.702363931 Hartree
99	O9 Val(2p)	1.753087295	-0.028228126 Hartree
100	O9 Ryd(3p)	0.000730325	1.418577398 Hartree
101	O9 Val(2p)	1.686099233	-0.033369510 Hartree
102	O9 Ryd(3p)	0.000716229	1.433539378 Hartree
103	O9 Val(2p)	1.559939960	-0.018573637 Hartree
104	O9 Ryd(3p)	0.000930915	1.260575550 Hartree
105	O9 Ryd(3d)	0.002983229	2.565179367 Hartree
106	O9 Ryd(3d)	0.001451875	2.170865402 Hartree
107	O9 Ryd(3d)	0.001766481	2.248487215 Hartree
108	O9 Ryd(3d)	0.002623504	2.359735206 Hartree
109	O9 Ryd(3d)	0.001144797	2.247618132 Hartree
110	O10 Cor(1s)	1.999999148	-18.889447846 Hartree
111	O10 Val(2s)	1.723633166	-0.443095080 Hartree
112	O10 Ryd(3s)	0.000528542	2.167461635 Hartree
113	O10 Ryd(4s)	0.000047894	3.701347267 Hartree
114	O10 Val(2p)	1.848591243	-0.021644889 Hartree
115	O10 Ryd(3p)	0.000867379	1.393632495 Hartree
116	O10 Val(2p)	1.587885044	-0.037956683 Hartree
117	O10 Ryd(3p)	0.000422600	1.546513774 Hartree
118	O10 Val(2p)	1.579184620	-0.016230630 Hartree
119	O10 Ryd(3p)	0.000949443	1.261863552 Hartree
120	O10 Ryd(3d)	0.002800035	2.395320317 Hartree
121	O10 Ryd(3d)	0.000368778	2.075315623 Hartree
122	O10 Ryd(3d)	0.002896036	2.274839230 Hartree
123	O10 Ryd(3d)	0.003298590	2.570720351 Hartree
124	O10 Ryd(3d)	0.000992692	2.266031641 Hartree
125	H11 Val(1s)	0.779822382	0.243907220 Hartree
126	H11 Ryd(2s)	0.001871904	0.778442359 Hartree

Natural Hybrid Orbitals

Display Range		- / 126
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997717	-10.045116432 Hartree
2	CR(1)C2 s(100.00%)	1.999997557	-10.041734406 Hartree
3	CR(1)C3 s(100.00%)	1.999996659	-10.183649997 Hartree
4	CR(1)O4 s(100.00%)	1.999998636	-19.062956045 Hartree
5	CR(1)O6 s(100.00%)	1.999999091	-19.002080010 Hartree
6	CR(1)C8 s(100.00%)	1.999997057	-10.081261747 Hartree
7	CR(1)O9 s(100.00%)	1.999999197	-18.891561070 Hartree
8	CR(1)O10 s(100.00%)	1.999999148	-18.889447846 Hartree
9	LP(1)O4 s(46.65%)p1.14(53.28%)d0.00(0.07%)	1.980002256	-0.415186284 Hartree
10	LP(2)O4 s(0.00%)p1.00(99.87%)d0.00(0.13%)	1.847070911	-0.201368120 Hartree
11	LP(1)O6 s(59.04%)p0.69(40.91%)d0.00(0.04%)	1.977029848	-0.424397607 Hartree
12	LP(2)O6 s(0.01%)p1.00(99.80%)d0.00(0.19%)	1.852889542	-0.127741375 Hartree
13	LP(1)O9 s(61.42%)p0.63(38.55%)d0.00(0.03%)	1.978260804	-0.339182287 Hartree
14	LP(2)O9 s(0.00%)p1.00(99.85%)d0.00(0.14%)	1.870545552	-0.024182606 Hartree
15	LP(1)O10 s(60.93%)p0.64(39.04%)d0.00(0.03%)	1.977974271	-0.334162220 Hartree
16	LP(2)O10 s(0.02%)p99.99(99.83%)d9.06(0.15%)	1.869084110	-0.021981932 Hartree
17	LP(3)O10 s(0.00%)p1.00(99.80%)d0.00(0.20%)	1.574682318	-0.016429765 Hartree
18	BD(1)C1(C2) 1s(38.25%)p1.61(61.67%)d0.00(0.07%)	0.973615570	0.185235146 Hartree
19	BD(1)C2(C1) 2s(39.19%)p1.55(60.75%)d0.00(0.06%)	1.026067739	0.156771737 Hartree
20	BD(2)C1(C2) 1s(0.00%)p1.00(99.91%)d0.00(0.09%)	0.814192350	0.054090218 Hartree
21	BD(2)C2(C1) 2s(0.01%)p1.00(99.95%)d0.00(0.05%)	1.098407800	0.030766255 Hartree
22	BD(1)C1(C8) 1s(32.95%)p2.03(67.01%)d0.00(0.05%)	1.164428380	0.067429687 Hartree
23	BD(1)C8(C1) 8s(32.15%)p2.11(67.76%)d0.00(0.09%)	0.929877272	0.137856999 Hartree
24	BD(1)C1(H11) 1s(28.82%)p2.47(71.09%)d0.00(0.09%)	1.218859814	0.041925934 Hartree
25	BD(1)H11(C1) 11s(100.00%)	0.779814247	0.245683632 Hartree
26	BD(1)C2(C3) 2s(31.47%)p2.18(68.45%)d0.00(0.08%)	1.022308148	0.078501768 Hartree
27	BD(1)C3(C2) 3s(41.39%)p1.41(58.56%)d0.00(0.05%)	1.012751229	0.066540927 Hartree
28	BD(1)C2(H7) 2s(29.31%)p2.41(70.62%)d0.00(0.07%)	1.251424396	0.031657672 Hartree
29	BD(1)H7(C2) 7s(100.00%)	0.743933343	0.264563029 Hartree
30	BD(1)C3(O4) 3s(25.39%)p2.93(74.37%)d0.01(0.24%)	0.688790856	0.099359214 Hartree
31	BD(1)O4(C3) 4s(33.22%)p2.01(66.63%)d0.00(0.15%)	1.415154388	-0.314621538 Hartree
32	BD(1)C3(O6) 3s(33.17%)p2.01(66.67%)d0.00(0.16%)	0.694916784	0.207318034 Hartree
33	BD(1)O6(C3) 6s(40.91%)p1.44(58.78%)d0.01(0.32%)	1.321866223	-0.258941307 Hartree
34	BD(2)C3(O6) 3s(0.01%)p1.00(99.71%)d0.00(0.28%)	0.785471952	0.011941696 Hartree
35	BD(2)O6(C3) 6s(0.01%)p1.00(99.73%)d0.00(0.26%)	1.492726031	-0.115929420 Hartree
36	BD(1)O4(H5) 4s(20.10%)p3.96(79.68%)d0.01(0.21%)	1.486045646	-0.294804309 Hartree
37	BD(1)H5(O4) 5s(100.00%)	0.519514955	0.232219081 Hartree
38	BD(1)C8(O9) 8s(33.31%)p2.00(66.52%)d0.01(0.17%)	0.723811514	0.277269372 Hartree
39	BD(1)O9(C8) 9s(38.11%)p1.62(61.63%)d0.01(0.26%)	1.331396455	-0.141886807 Hartree
40	BD(2)C8(O9) 8s(0.31%)p99.99(99.39%)d0.93(0.29%)	0.835413612	0.107763088 Hartree
41	BD(2)O9(C8) 9s(0.44%)p99.99(99.36%)d0.47(0.20%)	1.556392581	-0.018910732 Hartree
42	BD(1)C8(O10) 8s(34.04%)p1.93(65.79%)d0.01(0.17%)	0.722706676	0.282073283 Hartree
43	BD(1)O10(C8) 10s(39.02%)p1.56(60.71%)d0.01(0.27%)	1.328233969	-0.143321311 Hartree
44	RY(1)C1 s(0.23%)p99.99(98.37%)d6.10(1.40%)	0.005897903	1.245170020 Hartree
45	RY(2)C1 s(0.29%)p99.99(96.31%)d11.66(3.39%)	0.004410718	1.013398136 Hartree
46	RY(3)C1 s(93.40%)p0.01(1.16%)d0.06(5.44%)	0.001445057	1.229535734 Hartree
47	RY(4)C1 s(3.78%)p5.41(20.46%)d20.03(75.76%)	0.000520904	1.871205107 Hartree
48	RY(5)C1 s(0.42%)p99.99(66.27%)d79.34(33.31%)	0.000392549	1.205969157 Hartree
49	RY(6)C1 s(4.39%)p1.76(7.71%)d20.02(87.90%)	0.000292552	2.327013388 Hartree
50	RY(7)C1 s(4.06%)p0.54(2.20%)d23.11(93.75%)	0.000101121	2.480930579 Hartree
51	RY(8)C1 s(34.63%)p0.06(2.20%)d1.82(63.17%)	0.000033900	2.885260027 Hartree
52	RY(9)C1 s(56.04%)p0.10(5.62%)d0.68(38.34%)	0.000019099	3.269294168 Hartree
53	RY(10)C1 s(2.75%)p0.01(0.02%)d35.41(97.24%)	0.000005240	2.376614626 Hartree
54	RY(1)C2 s(0.08%)p99.99(95.12%)d62.84(4.80%)	0.005361686	1.358507773 Hartree
55	RY(2)C2 s(1.38%)p71.14(98.45%)d0.12(0.17%)	0.003329997	0.941885806 Hartree
56	RY(3)C2 s(29.04%)p2.14(62.03%)d0.31(8.94%)	0.000856875	1.035351631 Hartree
57	RY(4)C2 s(57.84%)p0.53(30.74%)d0.20(11.43%)	0.000804948	1.214158572 Hartree
58	RY(5)C2 s(0.87%)p4.69(4.08%)d99.99(95.05%)	0.000181660	2.375044813 Hartree
59	RY(6)C2 s(32.53%)p0.04(1.23%)d2.04(66.23%)	0.000139807	2.818154910 Hartree
60	RY(7)C2 s(2.68%)p2.82(7.56%)d33.45(89.75%)	0.000090499	2.090390683 Hartree
61	RY(8)C2 s(64.87%)p0.01(0.53%)d0.53(34.60%)	0.000029244	3.487025532 Hartree
62	RY(9)C2 s(10.25%)p0.04(0.41%)d8.71(89.34%)	0.000023262	2.171947774 Hartree
63	RY(10)C2 s(0.49%)p0.16(0.08%)d99.99(99.44%)	0.000007570	2.415212694 Hartree
64	RY(1)C3 s(4.29%)p22.30(95.55%)d0.04(0.16%)	0.019376880	0.915431068 Hartree
65	RY(2)C3 s(9.93%)p5.47(54.30%)d3.60(35.77%)	0.009138966	1.473321785 Hartree
66	RY(3)C3 s(0.03%)p15.14(0.44%)d99.99(99.53%)	0.003298317	2.237537154 Hartree
67	RY(4)C3 s(22.96%)p0.72(16.48%)d2.64(60.56%)	0.002437078	2.229671621 Hartree
68	RY(5)C3 s(0.09%)p46.96(4.16%)d99.99(95.75%)	0.001287009	2.010077277 Hartree
69	RY(6)C3 s(2.50%)p0.91(2.27%)d38.07(95.23%)	0.001071541	2.549226526 Hartree
70	RY(7)C3 s(88.90%)p0.10(9.14%)d0.02(1.96%)	0.000332639	1.717031428 Hartree
71	RY(8)C3 s(67.80%)p0.34(22.81%)d0.14(9.39%)	0.000301876	3.161378688 Hartree
72	RY(9)C3 s(0.12%)p99.99(93.86%)d48.63(6.01%)	0.000042664	0.799873157 Hartree
73	RY(10)C3 s(3.43%)p0.49(1.67%)d27.68(94.90%)	0.000010539	2.375014679 Hartree
74	RY(1)O4 s(67.08%)p0.46(31.18%)d0.03(1.74%)	0.001019538	1.801456167 Hartree
75	RY(2)O4 s(0.10%)p99.99(87.44%)d99.99(12.46%)	0.000571533	1.138824632 Hartree
76	RY(3)O4 s(19.80%)p2.62(51.79%)d1.43(28.41%)	0.000474954	1.722313043 Hartree
77	RY(4)O4 s(17.03%)p3.88(66.00%)d1.00(16.98%)	0.000058394	1.409170158 Hartree
78	RY(5)O4 s(2.20%)p3.51(7.72%)d40.94(90.08%)	0.000047570	1.797170977 Hartree
79	RY(6)O4 s(5.09%)p4.66(23.71%)d14.00(71.21%)	0.000030662	1.988678828 Hartree
80	RY(7)O4 s(1.37%)p4.73(6.48%)d67.31(92.15%)	0.000012060	2.445387287 Hartree
81	RY(8)O4 s(21.73%)p0.42(9.08%)d3.18(69.20%)	0.000002939	2.456246868 Hartree
82	RY(9)O4 s(4.81%)p2.50(12.03%)d17.29(83.16%)	0.000000469	2.077668165 Hartree
83	RY(10)O4 s(60.83%)p0.08(5.11%)d0.56(34.06%)	0.000001084	3.577028602 Hartree
84	RY(1)H5 s(100.00%)	0.004919832	0.756550777 Hartree
85	RY(1)O6 s(5.68%)p16.55(93.92%)d0.07(0.40%)	0.001557913	1.353176490 Hartree
86	RY(2)O6 s(0.01%)p99.99(97.92%)d99.99(2.07%)	0.000719074	1.133714579 Hartree
87	RY(3)O6 s(80.36%)p0.01(1.02%)d0.23(18.62%)	0.000108963	2.735483206 Hartree
88	RY(4)O6 s(0.59%)p99.99(89.51%)d16.87(9.90%)	0.000071193	1.325552203 Hartree
89	RY(5)O6 s(18.01%)p0.06(1.14%)d4.49(80.85%)	0.000055159	2.429248414 Hartree
90	RY(6)O6 s(0.97%)p0.08(0.07%)d99.99(98.96%)	0.000037360	1.953701852 Hartree
91	RY(7)O6 s(56.55%)p0.06(3.56%)d0.71(39.89%)	0.000015176	2.372278985 Hartree
92	RY(8)O6 s(12.07%)p0.66(7.99%)d6.62(79.94%)	0.000000776	3.182478146 Hartree
93	RY(9)O6 s(0.54%)p5.71(3.07%)d99.99(96.40%)	0.000000693	2.222227128 Hartree
94	RY(10)O6 s(25.26%)p0.10(2.58%)d2.86(72.16%)	0.000001656	2.019735138 Hartree
95	RY(1)H7 s(100.00%)	0.002976701	0.776387605 Hartree
96	RY(1)C8 s(0.25%)p99.99(97.98%)d6.96(1.77%)	0.026444038	1.014390265 Hartree
97	RY(2)C8 s(16.32%)p4.20(68.46%)d0.93(15.22%)	0.013847829	1.196687738 Hartree
98	RY(3)C8 s(0.27%)p2.02(0.54%)d99.99(99.19%)	0.005991195	2.408484768 Hartree
99	RY(4)C8 s(17.71%)p0.18(3.23%)d4.47(79.06%)	0.002924775	2.849635856 Hartree
100	RY(5)C8 s(5.57%)p0.57(3.19%)d16.37(91.23%)	0.002836011	2.712943179 Hartree
101	RY(6)C8 s(3.20%)p23.68(75.88%)d6.53(20.92%)	0.000956755	1.086378060 Hartree
102	RY(7)C8 s(63.44%)p0.37(23.24%)d0.21(13.31%)	0.000189274	1.561219197 Hartree
103	RY(8)C8 s(62.05%)p0.13(8.22%)d0.48(29.73%)	0.000130610	2.985759155 Hartree
104	RY(9)C8 s(25.22%)p0.72(18.18%)d2.24(56.60%)	0.000049278	2.009174289 Hartree
105	RY(10)C8 s(6.15%)p0.26(1.61%)d15.01(92.25%)	0.000003012	2.412188226 Hartree
106	RY(1)O9 s(2.33%)p41.04(95.72%)d0.84(1.95%)	0.001120783	1.280059707 Hartree
107	RY(2)O9 s(1.12%)p85.56(95.42%)d3.11(3.46%)	0.000961773	1.337468723 Hartree
108	RY(3)O9 s(70.29%)p0.33(23.02%)d0.10(6.69%)	0.000470980	2.292396400 Hartree
109	RY(4)O9 s(17.69%)p3.89(68.88%)d0.76(13.43%)	0.000083392	1.559689000 Hartree
110	RY(5)O9 s(37.47%)p0.16(6.03%)d1.51(56.50%)	0.000023462	2.470300696 Hartree
111	RY(6)O9 s(55.79%)p0.10(5.52%)d0.69(38.69%)	0.000011600	3.366470014 Hartree
112	RY(7)O9 s(0.07%)p3.27(0.23%)d99.99(99.71%)	0.000008086	2.103263178 Hartree
113	RY(8)O9 s(8.78%)p0.38(3.30%)d10.02(87.92%)	0.000003059	2.280400220 Hartree
114	RY(9)O9 s(4.02%)p0.24(0.97%)d23.61(95.01%)	0.000000090	2.493134157 Hartree
115	RY(10)O9 s(2.47%)p0.62(1.52%)d38.93(96.01%)	0.000000163	2.345280388 Hartree
116	RY(1)O10 s(0.68%)p99.99(97.65%)d2.45(1.67%)	0.000988313	1.253383659 Hartree
117	RY(2)O10 s(7.19%)p12.50(89.83%)d0.41(2.98%)	0.000903230	1.467080810 Hartree
118	RY(3)O10 s(66.09%)p0.40(26.73%)d0.11(7.18%)	0.000466514	2.255337330 Hartree
119	RY(4)O10 s(14.63%)p4.42(64.65%)d1.42(20.72%)	0.000077249	1.639601450 Hartree
120	RY(5)O10 s(44.50%)p0.15(6.80%)d1.09(48.71%)	0.000024923	2.402696248 Hartree
121	RY(6)O10 s(49.11%)p0.18(8.89%)d0.86(42.00%)	0.000016880	3.256127692 Hartree
122	RY(7)O10 s(7.07%)p0.08(0.60%)d13.06(92.33%)	0.000011736	2.302470392 Hartree
123	RY(8)O10 s(5.48%)p0.55(2.99%)d16.70(91.53%)	0.000001823	2.179371947 Hartree
124	RY(9)O10 s(0.47%)p2.73(1.27%)d99.99(98.26%)	0.000000508	2.488546218 Hartree
125	RY(10)O10 s(4.83%)p0.25(1.21%)d19.47(93.97%)	0.000000218	2.405398084 Hartree
126	RY(1)H11 s(100.00%)	0.001880039	0.776665947 Hartree

Natural Bond Orbitals

Display Range		- / 126
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	246	1.999997717	-10.045116432 Hartree
2	CR(1)C2	247	1.999997557	-10.041734406 Hartree
3	CR(1)C3	248	1.999996659	-10.183649997 Hartree
4	CR(1)O4	249	1.999998636	-19.062956045 Hartree
5	CR(1)O6	250	1.999999091	-19.002080010 Hartree
6	CR(1)C8	251	1.999997057	-10.081261747 Hartree
7	CR(1)O9	252	1.999999197	-18.891561070 Hartree
8	CR(1)O10	253	1.999999148	-18.889447846 Hartree
9	LP(1)O4	254	1.980002256	-0.415186284 Hartree
10	LP(2)O4	255	1.847070911	-0.201368120 Hartree
11	LP(1)O6	256	1.977029848	-0.424397607 Hartree
12	LP(2)O6	257	1.852889542	-0.127741375 Hartree
13	LP(1)O9	258	1.978260804	-0.339182287 Hartree
14	LP(2)O9	259	1.870545552	-0.024182606 Hartree
15	LP(1)O10	260	1.977974271	-0.334162220 Hartree
16	LP(2)O10	261	1.869084110	-0.021981932 Hartree
17	LP(3)O10	262	1.574682318	-0.016429765 Hartree
18	BD(1)C1-C2	263, 264	1.985090708	-0.466064488 Hartree
19	BD(2)C1-C2	265, 266	1.840049813	-0.113956373 Hartree
20	BD(1)C1-C8	267, 268	1.983962391	-0.362128442 Hartree
21	BD(1)C1-H11	269, 270	1.982198737	-0.333166494 Hartree
22	BD(1)C2-C3	271, 272	1.981238969	-0.463576219 Hartree
23	BD(1)C2-H7	273, 274	1.973901212	-0.328794482 Hartree
24	BD(1)C3-O4	275, 276	1.995830487	-0.675484798 Hartree
25	BD(1)C3-O6	277, 278	1.997269804	-0.771422641 Hartree
26	BD(2)C3-O6	279, 280	1.982761951	-0.242696005 Hartree
27	BD(1)O4-H5	281, 282	1.987950420	-0.569096579 Hartree
28	BD(1)C8-O9	283, 284	1.996520429	-0.626183890 Hartree
29	BD(2)C8-O9	285, 286	1.961415610	-0.137152876 Hartree
30	BD(1)C8-O10	287, 288	1.996838042	-0.636558265 Hartree
31	BD*(1)C1-C2		0.014592601	0.808071370 Hartree
32	BD*(2)C1-C2		0.072550337	0.198812846 Hartree
33	BD*(1)C1-C8		0.110343262	0.567415128 Hartree
34	BD*(1)C1-H11		0.016475324	0.620776061 Hartree
35	BD*(1)C2-C3		0.053820409	0.608618914 Hartree
36	BD*(1)C2-H7		0.021456528	0.625015183 Hartree
37	BD*(1)C3-O4		0.108114757	0.460222474 Hartree
38	BD*(1)C3-O6		0.019513203	0.719799368 Hartree
39	BD*(2)C3-O6		0.295436032	0.138708280 Hartree
40	BD*(1)O4-H5		0.017610181	0.506511351 Hartree
41	BD*(1)C8-O9		0.058687540	0.761566455 Hartree
42	BD*(2)C8-O9		0.430390584	0.226005232 Hartree
43	BD*(1)C8-O10		0.054102603	0.775310237 Hartree
44	RY(1)C1	289	0.005897903	1.245170020 Hartree
45	RY(2)C1	290	0.004410718	1.013398136 Hartree
46	RY(3)C1	291	0.001445057	1.229535734 Hartree
47	RY(4)C1	292	0.000520904	1.871205107 Hartree
48	RY(5)C1	293	0.000392549	1.205969157 Hartree
49	RY(6)C1	294	0.000292552	2.327013388 Hartree
50	RY(7)C1	295	0.000101121	2.480930579 Hartree
51	RY(8)C1	296	0.000033900	2.885260027 Hartree
52	RY(9)C1	297	0.000019099	3.269294168 Hartree
53	RY(10)C1	298	0.000005240	2.376614626 Hartree
54	RY(1)C2	299	0.005361686	1.358507773 Hartree
55	RY(2)C2	300	0.003329997	0.941885806 Hartree
56	RY(3)C2	301	0.000856875	1.035351631 Hartree
57	RY(4)C2	302	0.000804948	1.214158572 Hartree
58	RY(5)C2	303	0.000181660	2.375044813 Hartree
59	RY(6)C2	304	0.000139807	2.818154910 Hartree
60	RY(7)C2	305	0.000090499	2.090390683 Hartree
61	RY(8)C2	306	0.000029244	3.487025532 Hartree
62	RY(9)C2	307	0.000023262	2.171947774 Hartree
63	RY(10)C2	308	0.000007570	2.415212694 Hartree
64	RY(1)C3	309	0.019376880	0.915431068 Hartree
65	RY(2)C3	310	0.009138966	1.473321785 Hartree
66	RY(3)C3	311	0.003298317	2.237537154 Hartree
67	RY(4)C3	312	0.002437078	2.229671621 Hartree
68	RY(5)C3	313	0.001287009	2.010077277 Hartree
69	RY(6)C3	314	0.001071541	2.549226526 Hartree
70	RY(7)C3	315	0.000332639	1.717031428 Hartree
71	RY(8)C3	316	0.000301876	3.161378688 Hartree
72	RY(9)C3	317	0.000042664	0.799873157 Hartree
73	RY(10)C3	318	0.000010539	2.375014679 Hartree
74	RY(1)O4	319	0.001019538	1.801456167 Hartree
75	RY(2)O4	320	0.000571533	1.138824632 Hartree
76	RY(3)O4	321	0.000474954	1.722313043 Hartree
77	RY(4)O4	322	0.000058394	1.409170158 Hartree
78	RY(5)O4	323	0.000047570	1.797170977 Hartree
79	RY(6)O4	324	0.000030662	1.988678828 Hartree
80	RY(7)O4	325	0.000012060	2.445387287 Hartree
81	RY(8)O4	326	0.000002939	2.456246868 Hartree
82	RY(9)O4	327	0.000000469	2.077668165 Hartree
83	RY(10)O4	328	0.000001084	3.577028602 Hartree
84	RY(1)H5	329	0.004919832	0.756550777 Hartree
85	RY(1)O6	330	0.001557913	1.353176490 Hartree
86	RY(2)O6	331	0.000719074	1.133714579 Hartree
87	RY(3)O6	332	0.000108963	2.735483206 Hartree
88	RY(4)O6	333	0.000071193	1.325552203 Hartree
89	RY(5)O6	334	0.000055159	2.429248414 Hartree
90	RY(6)O6	335	0.000037360	1.953701852 Hartree
91	RY(7)O6	336	0.000015176	2.372278985 Hartree
92	RY(8)O6	337	0.000000776	3.182478146 Hartree
93	RY(9)O6	338	0.000000693	2.222227128 Hartree
94	RY(10)O6	339	0.000001656	2.019735138 Hartree
95	RY(1)H7	340	0.002976701	0.776387605 Hartree
96	RY(1)C8	341	0.026444038	1.014390265 Hartree
97	RY(2)C8	342	0.013847829	1.196687738 Hartree
98	RY(3)C8	343	0.005991195	2.408484768 Hartree
99	RY(4)C8	344	0.002924775	2.849635856 Hartree
100	RY(5)C8	345	0.002836011	2.712943179 Hartree
101	RY(6)C8	346	0.000956755	1.086378060 Hartree
102	RY(7)C8	347	0.000189274	1.561219197 Hartree
103	RY(8)C8	348	0.000130610	2.985759155 Hartree
104	RY(9)C8	349	0.000049278	2.009174289 Hartree
105	RY(10)C8	350	0.000003012	2.412188226 Hartree
106	RY(1)O9	351	0.001120783	1.280059707 Hartree
107	RY(2)O9	352	0.000961773	1.337468723 Hartree
108	RY(3)O9	353	0.000470980	2.292396400 Hartree
109	RY(4)O9	354	0.000083392	1.559689000 Hartree
110	RY(5)O9	355	0.000023462	2.470300696 Hartree
111	RY(6)O9	356	0.000011600	3.366470014 Hartree
112	RY(7)O9	357	0.000008086	2.103263178 Hartree
113	RY(8)O9	358	0.000003059	2.280400220 Hartree
114	RY(9)O9	359	0.000000090	2.493134157 Hartree
115	RY(10)O9	360	0.000000163	2.345280388 Hartree
116	RY(1)O10	361	0.000988313	1.253383659 Hartree
117	RY(2)O10	362	0.000903230	1.467080810 Hartree
118	RY(3)O10	363	0.000466514	2.255337330 Hartree
119	RY(4)O10	364	0.000077249	1.639601450 Hartree
120	RY(5)O10	365	0.000024923	2.402696248 Hartree
121	RY(6)O10	366	0.000016880	3.256127692 Hartree
122	RY(7)O10	367	0.000011736	2.302470392 Hartree
123	RY(8)O10	368	0.000001823	2.179371947 Hartree
124	RY(9)O10	369	0.000000508	2.488546218 Hartree
125	RY(10)O10	370	0.000000218	2.405398084 Hartree
126	RY(1)H11	371	0.001880039	0.776665947 Hartree

Quote