WebMO Job Summary

Overview

Quantity	Value
Route	#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C6H7NO
Symmetry	C1
Basis	6-31G(d)
RHF Energy	-360.578960098 Hartree
MP2 Energy	-361.68119100621 Hartree
Dipole Moment	2.2573 Debye
Server	batch (273017)
CPU time	105.5 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.227365
2	C	0.382644
3	C	-0.266603
4	C	-0.232680
5	C	0.256277
6	C	-0.231641
7	H	0.199337
8	N	-0.875335
9	H	0.351155
10	H	0.351809
11	H	0.198257
12	H	0.193406
13	O	-0.770035
14	H	0.450861
15	H	0.219913

Molecular Orbitals

Display Range		- / 134
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-20.58531 Hartree
2	-	2	-15.56371 Hartree
3	-	2	-11.28940 Hartree
4	-	2	-11.26968 Hartree
5	-	2	-11.23674 Hartree
6	-	2	-11.23320 Hartree
7	-	2	-11.23221 Hartree
8	-	2	-11.22994 Hartree
9	-	2	-1.38598 Hartree
10	-	2	-1.21400 Hartree
11	-	2	-1.11878 Hartree
12	-	2	-1.01394 Hartree
13	-	2	-0.97371 Hartree
14	-	2	-0.84474 Hartree
15	-	2	-0.80776 Hartree
16	-	2	-0.72305 Hartree
17	-	2	-0.69037 Hartree
18	-	2	-0.67194 Hartree
19	-	2	-0.62618 Hartree
20	-	2	-0.60017 Hartree
21	-	2	-0.58441 Hartree
22	-	2	-0.57594 Hartree
23	-	2	-0.55847 Hartree
24	-	2	-0.53648 Hartree
25	-	2	-0.51147 Hartree
26	-	2	-0.48719 Hartree
27	-	2	-0.42819 Hartree
28	-	2	-0.33781 Hartree
29	-	2	-0.27669 Hartree
30	-	0	0.13820 Hartree
31	-	0	0.17578 Hartree
32	-	0	0.22024 Hartree
33	-	0	0.22759 Hartree
34	-	0	0.25295 Hartree
35	-	0	0.27311 Hartree
36	-	0	0.31790 Hartree
37	-	0	0.32311 Hartree
38	-	0	0.35043 Hartree
39	-	0	0.38053 Hartree
40	-	0	0.42273 Hartree
41	-	0	0.45748 Hartree
42	-	0	0.52033 Hartree
43	-	0	0.52717 Hartree
44	-	0	0.54117 Hartree
45	-	0	0.54625 Hartree
46	-	0	0.71440 Hartree
47	-	0	0.72474 Hartree
48	-	0	0.73935 Hartree
49	-	0	0.75293 Hartree
50	-	0	0.77552 Hartree
51	-	0	0.80568 Hartree
52	-	0	0.83014 Hartree
53	-	0	0.83737 Hartree
54	-	0	0.83947 Hartree
55	-	0	0.84075 Hartree
56	-	0	0.87082 Hartree
57	-	0	0.90057 Hartree
58	-	0	0.91038 Hartree
59	-	0	0.93061 Hartree
60	-	0	0.97905 Hartree
61	-	0	1.00562 Hartree
62	-	0	1.02109 Hartree
63	-	0	1.06322 Hartree
64	-	0	1.10401 Hartree
65	-	0	1.10645 Hartree
66	-	0	1.11850 Hartree
67	-	0	1.15975 Hartree
68	-	0	1.16983 Hartree
69	-	0	1.17255 Hartree
70	-	0	1.18972 Hartree
71	-	0	1.19586 Hartree
72	-	0	1.21608 Hartree
73	-	0	1.24781 Hartree
74	-	0	1.25053 Hartree
75	-	0	1.26318 Hartree
76	-	0	1.29436 Hartree
77	-	0	1.32533 Hartree
78	-	0	1.41806 Hartree
79	-	0	1.43787 Hartree
80	-	0	1.44163 Hartree
81	-	0	1.50602 Hartree
82	-	0	1.51366 Hartree
83	-	0	1.57626 Hartree
84	-	0	1.62188 Hartree
85	-	0	1.67365 Hartree
86	-	0	1.71395 Hartree
87	-	0	1.72684 Hartree
88	-	0	1.74443 Hartree
89	-	0	1.79438 Hartree
90	-	0	1.79860 Hartree
91	-	0	1.94788 Hartree
92	-	0	2.03726 Hartree
93	-	0	2.06259 Hartree
94	-	0	2.07782 Hartree
95	-	0	2.13996 Hartree
96	-	0	2.15285 Hartree
97	-	0	2.20362 Hartree
98	-	0	2.21129 Hartree
99	-	0	2.26086 Hartree
100	-	0	2.28020 Hartree
101	-	0	2.30703 Hartree
102	-	0	2.32686 Hartree
103	-	0	2.39012 Hartree
104	-	0	2.41273 Hartree
105	-	0	2.45158 Hartree
106	-	0	2.48501 Hartree
107	-	0	2.50547 Hartree
108	-	0	2.58686 Hartree
109	-	0	2.60459 Hartree
110	-	0	2.63787 Hartree
111	-	0	2.73859 Hartree
112	-	0	2.76077 Hartree
113	-	0	2.79582 Hartree
114	-	0	2.80564 Hartree
115	-	0	2.85043 Hartree
116	-	0	2.93489 Hartree
117	-	0	2.93823 Hartree
118	-	0	2.99439 Hartree
119	-	0	3.02099 Hartree
120	-	0	3.09391 Hartree
121	-	0	3.17354 Hartree
122	-	0	3.22866 Hartree
123	-	0	3.25860 Hartree
124	-	0	3.31105 Hartree
125	-	0	3.51136 Hartree
126	-	0	3.80086 Hartree
127	-	0	4.25801 Hartree
128	-	0	4.36839 Hartree
129	-	0	4.51641 Hartree
130	-	0	4.54147 Hartree
131	-	0	4.62761 Hartree
132	-	0	4.75623 Hartree
133	-	0	4.85876 Hartree
134	-	0	5.17996 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.25803
2	C	0.33750
3	C	-0.29269
4	C	-0.25978
5	C	0.17493
6	C	-0.25703
7	H	0.22807
8	N	-0.88645
9	H	0.39090
10	H	0.39133
11	H	0.22763
12	H	0.22427
13	O	-0.75688
14	H	0.49264
15	H	0.24360

Natural Atomic Orbitals

Display Range		- / 134
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999008517	-11.070723011 Hartree
2	C1 Val(2S)	0.957907807	-0.155967624 Hartree
3	C1 Ryd(3S)	0.000784177	1.444180226 Hartree
4	C1 Ryd(4S)	0.000029662	4.394087541 Hartree
5	C1 Val(2p)	1.096782798	-0.014286298 Hartree
6	C1 Ryd(3p)	0.006744548	1.064653477 Hartree
7	C1 Val(2p)	1.163201309	-0.034165118 Hartree
8	C1 Ryd(3p)	0.006135359	1.274529055 Hartree
9	C1 Val(2p)	1.021325498	-0.053946447 Hartree
10	C1 Ryd(3p)	0.001344707	0.857928961 Hartree
11	C1 Ryd(3d)	0.001420111	2.739913702 Hartree
12	C1 Ryd(3d)	0.000776680	2.219531565 Hartree
13	C1 Ryd(3d)	0.000736326	2.148738701 Hartree
14	C1 Ryd(3d)	0.001086915	2.746235027 Hartree
15	C1 Ryd(3d)	0.000744638	2.638666015 Hartree
16	C2 Cor(1S)	1.998707018	-11.143469500 Hartree
17	C2 Val(2S)	0.827610563	-0.093491851 Hartree
18	C2 Ryd(3S)	0.001358940	1.320062587 Hartree
19	C2 Ryd(4S)	0.000102746	4.342275911 Hartree
20	C2 Val(2p)	0.748932757	0.065529256 Hartree
21	C2 Ryd(3p)	0.008265123	1.167969828 Hartree
22	C2 Val(2p)	1.076545950	-0.010720439 Hartree
23	C2 Ryd(3p)	0.005674142	1.126108385 Hartree
24	C2 Val(2p)	0.984955469	-0.046866610 Hartree
25	C2 Ryd(3p)	0.001698368	0.881067975 Hartree
26	C2 Ryd(3d)	0.001886725	2.815572076 Hartree
27	C2 Ryd(3d)	0.002565605	2.248453713 Hartree
28	C2 Ryd(3d)	0.000804484	2.226487309 Hartree
29	C2 Ryd(3d)	0.002590702	2.762630026 Hartree
30	C2 Ryd(3d)	0.000806098	2.675363736 Hartree
31	C3 Cor(1S)	1.998998056	-11.077731257 Hartree
32	C3 Val(2S)	0.955893248	-0.163137809 Hartree
33	C3 Ryd(3S)	0.000682716	1.488278739 Hartree
34	C3 Ryd(4S)	0.000037247	4.345978381 Hartree
35	C3 Val(2p)	1.104975319	-0.029766534 Hartree
36	C3 Ryd(3p)	0.006301609	1.040825000 Hartree
37	C3 Val(2p)	1.155118151	-0.037929319 Hartree
38	C3 Ryd(3p)	0.005495468	1.291502463 Hartree
39	C3 Val(2p)	1.059137048	-0.070611471 Hartree
40	C3 Ryd(3p)	0.001287201	0.852633771 Hartree
41	C3 Ryd(3d)	0.001420653	2.734598987 Hartree
42	C3 Ryd(3d)	0.000771035	2.208726592 Hartree
43	C3 Ryd(3d)	0.000755254	2.145400818 Hartree
44	C3 Ryd(3d)	0.001060687	2.741516958 Hartree
45	C3 Ryd(3d)	0.000751407	2.635717428 Hartree
46	C4 Cor(1S)	1.999024261	-11.073730271 Hartree
47	C4 Val(2S)	0.945871083	-0.150516237 Hartree
48	C4 Ryd(3S)	0.000707525	1.473239569 Hartree
49	C4 Ryd(4S)	0.000031920	4.354972694 Hartree
50	C4 Val(2p)	1.090832290	-0.019823424 Hartree
51	C4 Ryd(3p)	0.006049215	1.049715004 Hartree
52	C4 Val(2p)	1.155410184	-0.030320939 Hartree
53	C4 Ryd(3p)	0.006032156	1.281651757 Hartree
54	C4 Val(2p)	1.049796335	-0.064223061 Hartree
55	C4 Ryd(3p)	0.001398642	0.857775191 Hartree
56	C4 Ryd(3d)	0.001370272	2.721728797 Hartree
57	C4 Ryd(3d)	0.000720876	2.215527721 Hartree
58	C4 Ryd(3d)	0.000667221	2.148247317 Hartree
59	C4 Ryd(3d)	0.001130371	2.746524021 Hartree
60	C4 Ryd(3d)	0.000734673	2.629970171 Hartree
61	C5 Cor(1S)	1.998939731	-11.113416081 Hartree
62	C5 Val(2S)	0.840603661	-0.091610618 Hartree
63	C5 Ryd(3S)	0.001014912	1.199575839 Hartree
64	C5 Ryd(4S)	0.000068205	4.504271092 Hartree
65	C5 Val(2p)	0.902392092	0.033578648 Hartree
66	C5 Ryd(3p)	0.006937251	1.252789754 Hartree
67	C5 Val(2p)	1.088040365	-0.019746725 Hartree
68	C5 Ryd(3p)	0.005013321	1.127235277 Hartree
69	C5 Val(2p)	0.972826848	-0.037895681 Hartree
70	C5 Ryd(3p)	0.002256232	0.903642135 Hartree
71	C5 Ryd(3d)	0.001439251	2.805376457 Hartree
72	C5 Ryd(3d)	0.002118216	2.246543620 Hartree
73	C5 Ryd(3d)	0.000748012	2.229814659 Hartree
74	C5 Ryd(3d)	0.001921296	2.763979532 Hartree
75	C5 Ryd(3d)	0.000746392	2.645178561 Hartree
76	C6 Cor(1S)	1.999025312	-11.072643625 Hartree
77	C6 Val(2S)	0.948316073	-0.150143696 Hartree
78	C6 Ryd(3S)	0.000651421	1.508557266 Hartree
79	C6 Ryd(4S)	0.000028126	4.326709196 Hartree
80	C6 Val(2p)	1.097932480	-0.019891550 Hartree
81	C6 Ryd(3p)	0.006002123	1.057620344 Hartree
82	C6 Val(2p)	1.151378679	-0.027412113 Hartree
83	C6 Ryd(3p)	0.005798151	1.280416701 Hartree
84	C6 Val(2p)	1.041977175	-0.061221596 Hartree
85	C6 Ryd(3p)	0.001264003	0.860364627 Hartree
86	C6 Ryd(3d)	0.001406894	2.725084732 Hartree
87	C6 Ryd(3d)	0.000755729	2.216471698 Hartree
88	C6 Ryd(3d)	0.000645068	2.149769446 Hartree
89	C6 Ryd(3d)	0.001116621	2.748751875 Hartree
90	C6 Ryd(3d)	0.000736485	2.634172972 Hartree
91	H7 Val(1S)	0.771343675	0.186586207 Hartree
92	H7 Ryd(2S)	0.000589042	0.730000874 Hartree
93	N8 Cor(1S)	1.999546367	-15.395338440 Hartree
94	N8 Val(2S)	1.384990022	-0.680382462 Hartree
95	N8 Ryd(3S)	0.000125066	1.782650508 Hartree
96	N8 Ryd(4S)	0.000017537	4.138184527 Hartree
97	N8 Val(2p)	1.305187890	-0.209580041 Hartree
98	N8 Ryd(3p)	0.002519890	1.030161529 Hartree
99	N8 Val(2p)	1.385741901	-0.220617082 Hartree
100	N8 Ryd(3p)	0.002462625	1.221536878 Hartree
101	N8 Val(2p)	1.795116938	-0.351723125 Hartree
102	N8 Ryd(3p)	0.004487866	1.040218481 Hartree
103	N8 Ryd(3d)	0.000474544	2.513517194 Hartree
104	N8 Ryd(3d)	0.001310411	2.246946159 Hartree
105	N8 Ryd(3d)	0.002161565	2.503527027 Hartree
106	N8 Ryd(3d)	0.001252105	2.676579656 Hartree
107	N8 Ryd(3d)	0.001057357	2.348241667 Hartree
108	H9 Val(1S)	0.608118639	0.266075686 Hartree
109	H9 Ryd(2S)	0.000976882	0.760995301 Hartree
110	H10 Val(1S)	0.607691531	0.266589603 Hartree
111	H10 Ryd(2S)	0.000982355	0.761724375 Hartree
112	H11 Val(1S)	0.771788422	0.183783164 Hartree
113	H11 Ryd(2S)	0.000583647	0.727280360 Hartree
114	H12 Val(1S)	0.775140494	0.172085290 Hartree
115	H12 Ryd(2S)	0.000592753	0.735213607 Hartree
116	O13 Cor(1S)	1.999780857	-20.377197792 Hartree
117	O13 Val(2S)	1.661611559	-1.129477881 Hartree
118	O13 Ryd(3S)	0.000227292	2.387960637 Hartree
119	O13 Ryd(4S)	0.000044694	3.744422286 Hartree
120	O13 Val(2p)	1.494598155	-0.370151562 Hartree
121	O13 Ryd(3p)	0.001547638	1.393987800 Hartree
122	O13 Val(2p)	1.662424416	-0.411837055 Hartree
123	O13 Ryd(3p)	0.001587460	1.550868158 Hartree
124	O13 Val(2p)	1.925394388	-0.487905793 Hartree
125	O13 Ryd(3p)	0.002182455	1.243684343 Hartree
126	O13 Ryd(3d)	0.001420990	2.508198143 Hartree
127	O13 Ryd(3d)	0.000924192	2.271264279 Hartree
128	O13 Ryd(3d)	0.001391341	2.042900863 Hartree
129	O13 Ryd(3d)	0.002492881	2.971040098 Hartree
130	O13 Ryd(3d)	0.001253473	2.611000547 Hartree
131	H14 Val(1S)	0.506342500	0.295385850 Hartree
132	H14 Ryd(2S)	0.001018115	0.769568437 Hartree
133	H15 Val(1S)	0.755739204	0.206188646 Hartree
134	H15 Ryd(2S)	0.000662874	0.734248726 Hartree

Natural Hybrid Orbitals

Display Range		- / 134
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(34.22%)p1.92(65.68%)d0.00(0.09%)	0.997303819	-0.026320223 Hartree
2	BD(1)C2(C1) 2s(36.95%)p1.70(62.96%)d0.00(0.09%)	1.000906737	-0.030142998 Hartree
3	BD(1)C1(C6) 1s(35.71%)p1.80(64.21%)d0.00(0.08%)	0.992143307	-0.011919554 Hartree
4	BD(1)C6(C1) 6s(35.83%)p1.79(64.08%)d0.00(0.09%)	0.996076647	-0.017779614 Hartree
5	BD(2)C1(C6) 1s(0.00%)p1.00(99.91%)d0.00(0.09%)	1.022573876	-0.056769498 Hartree
6	BD(2)C6(C1) 6s(0.01%)p1.00(99.91%)d0.00(0.08%)	1.043137746	-0.063798527 Hartree
7	BD(1)C1(H15) 1s(30.02%)p2.33(69.89%)d0.00(0.09%)	1.235186831	-0.136586080 Hartree
8	BD(1)H15(C1) 15s(100.00%)	0.755737812	0.207074845 Hartree
9	BD(1)C2(C3) 2s(37.89%)p1.64(62.03%)d0.00(0.09%)	0.997428840	-0.031370245 Hartree
10	BD(1)C3(C2) 3s(34.64%)p1.88(65.27%)d0.00(0.09%)	1.006736398	-0.037192561 Hartree
11	BD(2)C2(C3) 2s(0.00%)p1.00(99.91%)d0.00(0.09%)	0.986179124	-0.050534110 Hartree
12	BD(2)C3(C2) 3s(0.00%)p1.00(99.92%)d0.00(0.08%)	1.060331905	-0.073480894 Hartree
13	BD(1)C2(O13) 2s(24.93%)p3.00(74.73%)d0.01(0.34%)	0.661352592	0.050957892 Hartree
14	BD(1)O13(C2) 13s(34.72%)p1.88(65.16%)d0.00(0.12%)	1.351675048	-0.558367901 Hartree
15	BD(1)C3(C4) 3s(35.99%)p1.78(63.93%)d0.00(0.08%)	0.998878265	-0.023291662 Hartree
16	BD(1)C4(C3) 4s(35.56%)p1.81(64.36%)d0.00(0.09%)	0.989662161	-0.018351030 Hartree
17	BD(1)C3(H12) 3s(29.30%)p2.41(70.60%)d0.00(0.10%)	1.216868688	-0.141382523 Hartree
18	BD(1)H12(C3) 12s(100.00%)	0.775139555	0.172797988 Hartree
19	BD(1)C4(C5) 4s(34.99%)p1.86(64.92%)d0.00(0.09%)	0.988070209	-0.017280748 Hartree
20	BD(1)C5(C4) 5s(35.72%)p1.80(64.19%)d0.00(0.09%)	1.008554846	-0.034867914 Hartree
21	BD(2)C4(C5) 4s(0.01%)p99.99(99.92%)d5.71(0.07%)	1.050988473	-0.066982078 Hartree
22	BD(2)C5(C4) 5s(0.04%)p99.99(99.88%)d2.15(0.08%)	0.974781081	-0.042975515 Hartree
23	BD(1)C4(H11) 4s(29.39%)p2.40(70.52%)d0.00(0.10%)	1.220661260	-0.136162668 Hartree
24	BD(1)H11(C4) 11s(100.00%)	0.771787443	0.184508318 Hartree
25	BD(1)C5(C6) 5s(35.58%)p1.81(64.33%)d0.00(0.09%)	1.010329636	-0.036501270 Hartree
26	BD(1)C6(C5) 6s(34.79%)p1.87(65.12%)d0.00(0.09%)	0.986509391	-0.016695668 Hartree
27	BD(1)C5(N8) 5s(28.47%)p2.51(71.33%)d0.01(0.20%)	0.816764416	0.015498474 Hartree
28	BD(1)N8(C5) 8s(35.07%)p1.85(64.82%)d0.00(0.10%)	1.190174493	-0.301948856 Hartree
29	BD(1)C6(H7) 6s(29.31%)p2.41(70.59%)d0.00(0.10%)	1.221268669	-0.134415721 Hartree
30	BD(1)H7(C6) 7s(100.00%)	0.771342609	0.187343474 Hartree
31	BD(1)N8(H9) 8s(24.72%)p3.04(75.16%)d0.01(0.12%)	1.386838837	-0.344533883 Hartree
32	BD(1)H9(N8) 9s(100.00%)	0.608116039	0.267641206 Hartree
33	BD(1)N8(H10) 8s(24.71%)p3.04(75.17%)d0.01(0.12%)	1.387224572	-0.344585152 Hartree
34	BD(1)H10(N8) 10s(100.00%)	0.607688882	0.268170289 Hartree
35	BD(1)O13(H14) 13s(21.03%)p3.75(78.82%)d0.01(0.15%)	1.488967550	-0.524199407 Hartree
36	BD(1)H14(O13) 14s(100.00%)	0.506336832	0.297994061 Hartree
37	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999010867	-11.071207601 Hartree
38	CR(1)C2 s(100.00%)p0.00(0.00%)	1.998708486	-11.143931126 Hartree
39	CR(1)C3 s(100.00%)p0.00(0.00%)	1.998999754	-11.078346615 Hartree
40	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999027690	-11.074178583 Hartree
41	CR(1)C5 s(100.00%)p0.00(0.00%)	1.998937850	-11.113904129 Hartree
42	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999028594	-11.073100846 Hartree
43	CR(1)N8 s(100.00%)p0.00(0.00%)	1.999547641	-15.395490018 Hartree
44	CR(1)O13 s(100.00%)p0.00(0.00%)	1.999781457	-20.377738936 Hartree
45	LP(1)N8 s(15.43%)p5.48(84.50%)d0.00(0.06%)	1.917435418	-0.458511910 Hartree
46	LP(1)O13 s(44.21%)p1.26(55.73%)d0.00(0.06%)	1.984653726	-0.826679354 Hartree
47	LP(2)O13 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.927822383	-0.490253104 Hartree
48	RY*(1)C1 s(0.30%)p99.99(96.29%)d11.24(3.41%)	0.005550425	1.470173004 Hartree
49	RY*(2)C1 s(0.03%)p99.99(99.40%)d23.09(0.58%)	0.004198525	0.949934367 Hartree
50	RY*(3)C1 s(0.16%)p29.85(4.79%)d99.99(95.05%)	0.000940688	2.192323559 Hartree
51	RY*(4)C1 s(0.12%)p99.99(92.50%)d61.63(7.38%)	0.000657153	0.947521029 Hartree
52	RY*(5)C1 s(95.04%)p0.00(0.41%)d0.05(4.55%)	0.000297787	1.373767423 Hartree
53	RY*(6)C1 s(3.43%)p0.31(1.05%)d27.85(95.52%)	0.000095593	2.686567937 Hartree
54	RY*(7)C1 s(99.46%)p0.00(0.07%)d0.00(0.47%)	0.000015125	4.503001602 Hartree
55	RY*(8)C1 s(0.00%)p1.00(2.61%)d37.32(97.39%)	0.000022557	2.089970037 Hartree
56	RY*(9)C1 s(1.43%)p2.20(3.14%)d66.70(95.43%)	0.000014497	2.653990047 Hartree
57	RY*(10)C1 s(0.08%)p0.58(0.05%)d99.99(99.87%)	0.000018003	2.634929725 Hartree
58	RY*(1)C2 s(0.72%)p99.99(98.33%)d1.32(0.95%)	0.007502099	1.169954553 Hartree
59	RY*(2)C2 s(3.92%)p23.06(90.34%)d1.46(5.74%)	0.004211701	1.255356338 Hartree
60	RY*(3)C2 s(0.01%)p1.00(4.18%)d22.94(95.81%)	0.002389645	2.195498369 Hartree
61	RY*(4)C2 s(44.74%)p0.07(2.95%)d1.17(52.31%)	0.001480611	2.100694964 Hartree
62	RY*(5)C2 s(0.00%)p1.00(1.41%)d70.14(98.59%)	0.000953887	2.206260014 Hartree
63	RY*(6)C2 s(15.59%)p0.47(7.37%)d4.94(77.04%)	0.000712064	2.442040441 Hartree
64	RY*(7)C2 s(0.05%)p99.99(94.45%)d99.99(5.50%)	0.000529195	0.958710942 Hartree
65	RY*(8)C2 s(40.33%)p0.03(1.18%)d1.45(58.49%)	0.000118265	2.788446345 Hartree
66	RY*(9)C2 s(92.56%)p0.00(0.08%)d0.08(7.36%)	0.000024446	3.750079361 Hartree
67	RY*(10)C2 s(2.30%)p0.04(0.09%)d42.43(97.61%)	0.000006999	2.674951662 Hartree
68	RY*(1)C3 s(0.14%)p99.99(95.88%)d28.01(3.98%)	0.004922883	1.479807399 Hartree
69	RY*(2)C3 s(0.05%)p99.99(99.75%)d4.43(0.20%)	0.003894410	0.934810990 Hartree
70	RY*(3)C3 s(0.08%)p74.40(6.08%)d99.99(93.84%)	0.001025849	2.169923701 Hartree
71	RY*(4)C3 s(0.20%)p99.99(89.27%)d52.94(10.53%)	0.000592506	0.976907877 Hartree
72	RY*(5)C3 s(91.89%)p0.00(0.38%)d0.08(7.73%)	0.000292308	1.406984183 Hartree
73	RY*(6)C3 s(9.05%)p0.05(0.47%)d10.00(90.48%)	0.000075711	2.742808131 Hartree
74	RY*(7)C3 s(95.83%)p0.00(0.02%)d0.04(4.14%)	0.000017259	4.412825163 Hartree
75	RY*(8)C3 s(0.01%)p99.99(4.46%)d99.99(95.53%)	0.000014488	2.064739988 Hartree
76	RY*(9)C3 s(2.44%)p1.59(3.88%)d38.43(93.68%)	0.000020543	2.618967687 Hartree
77	RY*(10)C3 s(0.37%)p0.25(0.09%)d99.99(99.54%)	0.000014130	2.651921881 Hartree
78	RY*(1)C4 s(0.25%)p99.99(96.10%)d14.85(3.65%)	0.005561281	1.476446877 Hartree
79	RY*(2)C4 s(0.26%)p99.99(99.10%)d2.47(0.64%)	0.003775009	0.939688374 Hartree
80	RY*(3)C4 s(0.48%)p44.77(21.67%)d99.99(77.84%)	0.000917213	1.949924868 Hartree
81	RY*(4)C4 s(0.42%)p99.99(75.63%)d57.40(23.96%)	0.000725401	1.179679882 Hartree
82	RY*(5)C4 s(92.04%)p0.01(0.47%)d0.08(7.48%)	0.000248267	1.419504675 Hartree
83	RY*(6)C4 s(5.14%)p0.17(0.88%)d18.28(93.98%)	0.000075359	2.679334216 Hartree
84	RY*(7)C4 s(99.02%)p0.00(0.13%)d0.01(0.85%)	0.000014977	4.446812779 Hartree
85	RY*(8)C4 s(0.00%)p1.00(2.70%)d35.97(97.29%)	0.000016880	2.087511709 Hartree
86	RY*(9)C4 s(2.05%)p1.75(3.58%)d46.11(94.38%)	0.000018030	2.633944925 Hartree
87	RY*(10)C4 s(0.39%)p0.07(0.03%)d99.99(99.58%)	0.000014813	2.640845112 Hartree
88	RY*(1)C5 s(2.69%)p34.49(92.65%)d1.73(4.66%)	0.005724251	1.387549483 Hartree
89	RY*(2)C5 s(0.00%)p1.00(96.59%)d0.04(3.41%)	0.004868067	1.186579557 Hartree
90	RY*(3)C5 s(3.12%)p8.50(26.51%)d22.57(70.37%)	0.002411807	1.859305473 Hartree
91	RY*(4)C5 s(15.89%)p3.35(53.25%)d1.94(30.86%)	0.001014190	1.458601301 Hartree
92	RY*(5)C5 s(2.75%)p1.36(3.75%)d34.01(93.50%)	0.000874942	2.168258471 Hartree
93	RY*(6)C5 s(0.12%)p29.13(3.51%)d99.99(96.37%)	0.000375815	2.729693438 Hartree
94	RY*(7)C5 s(48.92%)p0.43(21.07%)d0.61(30.01%)	0.000296691	1.543571208 Hartree
95	RY*(8)C5 s(27.75%)p0.08(2.33%)d2.52(69.92%)	0.000099729	2.677602774 Hartree
96	RY*(9)C5 s(95.58%)p0.00(0.47%)d0.04(3.94%)	0.000024562	3.994652220 Hartree
97	RY*(10)C5 s(3.37%)p0.04(0.13%)d28.67(96.50%)	0.000007904	2.656252899 Hartree
98	RY*(1)C6 s(0.16%)p99.99(96.09%)d23.00(3.75%)	0.005424880	1.475889108 Hartree
99	RY*(2)C6 s(0.29%)p99.99(98.92%)d2.74(0.79%)	0.003671463	0.950389583 Hartree
100	RY*(3)C6 s(0.72%)p2.38(1.71%)d99.99(97.58%)	0.000894583	2.229008943 Hartree
101	RY*(4)C6 s(0.18%)p99.99(95.09%)d25.88(4.73%)	0.000645536	0.909829197 Hartree
102	RY*(5)C6 s(91.71%)p0.01(0.46%)d0.09(7.83%)	0.000231408	1.435728072 Hartree
103	RY*(6)C6 s(3.72%)p0.28(1.05%)d25.59(95.22%)	0.000084826	2.658649747 Hartree
104	RY*(7)C6 s(99.80%)p0.00(0.15%)d0.00(0.05%)	0.000015306	4.467959388 Hartree
105	RY*(8)C6 s(0.00%)p1.00(3.15%)d30.73(96.85%)	0.000016100	2.084270811 Hartree
106	RY*(9)C6 s(3.07%)p1.18(3.63%)d30.35(93.30%)	0.000013742	2.622108625 Hartree
107	RY*(10)C6 s(0.40%)p0.08(0.03%)d99.99(99.56%)	0.000015448	2.648563178 Hartree
108	RY*(1)H7 s(100.00%)	0.000590109	0.729243607 Hartree
109	RY*(1)N8 s(2.71%)p33.27(90.15%)d2.64(7.14%)	0.002680023	1.091876113 Hartree
110	RY*(2)N8 s(0.00%)p1.00(94.42%)d0.06(5.58%)	0.002317999	1.311175165 Hartree
111	RY*(3)N8 s(12.01%)p6.78(81.47%)d0.54(6.52%)	0.000155697	1.260585716 Hartree
112	RY*(4)N8 s(67.55%)p0.24(16.12%)d0.24(16.33%)	0.000044183	1.910879589 Hartree
113	RY*(5)N8 s(98.93%)p0.01(0.80%)d0.00(0.27%)	0.000001204	4.053514687 Hartree
114	RY*(6)N8 s(0.00%)p1.00(5.53%)d17.08(94.47%)	0.000008267	2.435527369 Hartree
115	RY*(7)N8 s(0.12%)p84.22(10.05%)d99.99(89.83%)	0.000003925	2.123672448 Hartree
116	RY*(8)N8 s(0.00%)p1.00(0.22%)d99.99(99.78%)	0.000008874	2.485626067 Hartree
117	RY*(9)N8 s(16.33%)p0.05(0.89%)d5.07(82.78%)	0.000002766	2.520835937 Hartree
118	RY*(10)N8 s(2.42%)p0.28(0.68%)d40.03(96.90%)	0.000008188	2.295299203 Hartree
119	RY*(1)H9 s(100.00%)	0.000979482	0.759429782 Hartree
120	RY*(1)H10 s(100.00%)	0.000985004	0.760143689 Hartree
121	RY*(1)H11 s(100.00%)	0.000584626	0.726555205 Hartree
122	RY*(1)H12 s(100.00%)	0.000593692	0.734500908 Hartree
123	RY*(1)O13 s(0.02%)p99.99(96.05%)d99.99(3.93%)	0.002139993	1.261189003 Hartree
124	RY*(2)O13 s(3.04%)p30.28(92.16%)d1.57(4.79%)	0.001683059	1.512312292 Hartree
125	RY*(3)O13 s(20.70%)p3.68(76.19%)d0.15(3.11%)	0.000051998	1.588592132 Hartree
126	RY*(4)O13 s(44.04%)p0.14(6.08%)d1.13(49.88%)	0.000040005	3.038313313 Hartree
127	RY*(5)O13 s(68.89%)p0.18(12.70%)d0.27(18.41%)	0.000036176	2.547322387 Hartree
128	RY*(6)O13 s(42.79%)p0.27(11.65%)d1.06(45.56%)	0.000006468	2.715210928 Hartree
129	RY*(7)O13 s(0.02%)p99.99(3.95%)d99.99(96.03%)	0.000003065	2.254070278 Hartree
130	RY*(8)O13 s(0.02%)p7.53(0.12%)d99.99(99.86%)	0.000009649	2.045514889 Hartree
131	RY*(9)O13 s(20.03%)p0.04(0.90%)d3.95(79.07%)	0.000005212	3.197038487 Hartree
132	RY*(10)O13 s(0.48%)p1.29(0.62%)d99.99(98.91%)	0.000006004	2.566432064 Hartree
133	RY*(1)H14 s(100.00%)	0.001023783	0.766960227 Hartree
134	RY*(1)H15 s(100.00%)	0.000664266	0.733362527 Hartree

Natural Bond Orbitals

Display Range		- / 134
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	52, 53	1.976713946	-0.914727649 Hartree
2	BD(1)C1-C6	54, 55	1.977549762	-0.909618231 Hartree
3	BD(2)C1-C6	56, 57	1.716297459	-0.308005236 Hartree
4	BD(1)C1-H15	58, 59	1.981925770	-0.691195856 Hartree
5	BD(1)C2-C3	60, 61	1.981329253	-0.927032762 Hartree
6	BD(2)C2-C3	62, 63	1.675214894	-0.310101200 Hartree
7	BD(1)C2-O13	64, 65	1.995706904	-1.141595761 Hartree
8	BD(1)C3-C4	66, 67	1.976823550	-0.909747861 Hartree
9	BD(1)C3-H12	68, 69	1.982397954	-0.703392862 Hartree
10	BD(1)C4-C5	70, 71	1.976650583	-0.912442944 Hartree
11	BD(2)C4-C5	72, 73	1.658377785	-0.299503945 Hartree
12	BD(1)C4-H11	74, 75	1.982934462	-0.696255049 Hartree
13	BD(1)C5-C6	76, 77	1.976687148	-0.909296991 Hartree
14	BD(1)C5-N8	78, 79	1.992643664	-1.000514111 Hartree
15	BD(1)C6-H7	80, 81	1.982969996	-0.694167212 Hartree
16	BD(1)N8-H9	82, 83	1.990042733	-0.822110348 Hartree
17	BD(1)N8-H10	84, 85	1.989967831	-0.821898179 Hartree
18	BD(1)O13-H14	86, 87	1.990114242	-0.936690758 Hartree
19	CR(1)C1	88	1.999010867	-11.071207601 Hartree
20	CR(1)C2	89	1.998708486	-11.143931126 Hartree
21	CR(1)C3	90	1.998999754	-11.078346615 Hartree
22	CR(1)C4	91	1.999027690	-11.074178583 Hartree
23	CR(1)C5	92	1.998937850	-11.113904129 Hartree
24	CR(1)C6	93	1.999028594	-11.073100846 Hartree
25	CR(1)N8	94	1.999547641	-15.395490018 Hartree
26	CR(1)O13	95	1.999781457	-20.377738936 Hartree
27	LP(1)N8	96	1.917435418	-0.458511910 Hartree
28	LP(1)O13	97	1.984653725	-0.826679354 Hartree
29	LP(2)O13	98	1.927822383	-0.490253104 Hartree
30	RY*(1)C1	99	0.005550425	1.470173004 Hartree
31	RY*(2)C1	100	0.004198525	0.949934367 Hartree
32	RY*(3)C1	101	0.000940688	2.192323559 Hartree
33	RY*(4)C1	102	0.000657153	0.947521029 Hartree
34	RY*(5)C1	103	0.000297787	1.373767423 Hartree
35	RY*(6)C1	104	0.000095593	2.686567937 Hartree
36	RY*(7)C1	105	0.000015125	4.503001602 Hartree
37	RY*(8)C1	106	0.000022557	2.089970037 Hartree
38	RY*(9)C1	107	0.000014497	2.653990047 Hartree
39	RY*(10)C1	108	0.000018003	2.634929725 Hartree
40	RY*(1)C2	109	0.007502099	1.169954553 Hartree
41	RY*(2)C2	110	0.004211701	1.255356338 Hartree
42	RY*(3)C2	111	0.002389645	2.195498369 Hartree
43	RY*(4)C2	112	0.001480611	2.100694964 Hartree
44	RY*(5)C2	113	0.000953887	2.206260014 Hartree
45	RY*(6)C2	114	0.000712064	2.442040441 Hartree
46	RY*(7)C2	115	0.000529195	0.958710942 Hartree
47	RY*(8)C2	116	0.000118265	2.788446345 Hartree
48	RY*(9)C2	117	0.000024446	3.750079361 Hartree
49	RY*(10)C2	118	0.000006999	2.674951662 Hartree
50	RY*(1)C3	119	0.004922883	1.479807399 Hartree
51	RY*(2)C3	120	0.003894410	0.934810990 Hartree
52	RY*(3)C3	121	0.001025849	2.169923701 Hartree
53	RY*(4)C3	122	0.000592506	0.976907877 Hartree
54	RY*(5)C3	123	0.000292308	1.406984183 Hartree
55	RY*(6)C3	124	0.000075711	2.742808131 Hartree
56	RY*(7)C3	125	0.000017259	4.412825163 Hartree
57	RY*(8)C3	126	0.000014488	2.064739988 Hartree
58	RY*(9)C3	127	0.000020543	2.618967687 Hartree
59	RY*(10)C3	128	0.000014130	2.651921881 Hartree
60	RY*(1)C4	129	0.005561281	1.476446877 Hartree
61	RY*(2)C4	130	0.003775009	0.939688374 Hartree
62	RY*(3)C4	131	0.000917213	1.949924868 Hartree
63	RY*(4)C4	132	0.000725401	1.179679882 Hartree
64	RY*(5)C4	133	0.000248267	1.419504675 Hartree
65	RY*(6)C4	134	0.000075359	2.679334216 Hartree
66	RY*(7)C4	135	0.000014977	4.446812779 Hartree
67	RY*(8)C4	136	0.000016880	2.087511709 Hartree
68	RY*(9)C4	137	0.000018030	2.633944925 Hartree
69	RY*(10)C4	138	0.000014813	2.640845112 Hartree
70	RY*(1)C5	139	0.005724251	1.387549483 Hartree
71	RY*(2)C5	140	0.004868067	1.186579557 Hartree
72	RY*(3)C5	141	0.002411807	1.859305473 Hartree
73	RY*(4)C5	142	0.001014190	1.458601301 Hartree
74	RY*(5)C5	143	0.000874942	2.168258471 Hartree
75	RY*(6)C5	144	0.000375815	2.729693438 Hartree
76	RY*(7)C5	145	0.000296691	1.543571208 Hartree
77	RY*(8)C5	146	0.000099729	2.677602774 Hartree
78	RY*(9)C5	147	0.000024562	3.994652220 Hartree
79	RY*(10)C5	148	0.000007904	2.656252899 Hartree
80	RY*(1)C6	149	0.005424880	1.475889108 Hartree
81	RY*(2)C6	150	0.003671463	0.950389583 Hartree
82	RY*(3)C6	151	0.000894583	2.229008943 Hartree
83	RY*(4)C6	152	0.000645536	0.909829197 Hartree
84	RY*(5)C6	153	0.000231408	1.435728072 Hartree
85	RY*(6)C6	154	0.000084826	2.658649747 Hartree
86	RY*(7)C6	155	0.000015306	4.467959388 Hartree
87	RY*(8)C6	156	0.000016100	2.084270811 Hartree
88	RY*(9)C6	157	0.000013742	2.622108625 Hartree
89	RY*(10)C6	158	0.000015448	2.648563178 Hartree
90	RY*(1)H7	159	0.000590109	0.729243607 Hartree
91	RY*(1)N8	160	0.002680023	1.091876113 Hartree
92	RY*(2)N8	161	0.002317999	1.311175165 Hartree
93	RY*(3)N8	162	0.000155697	1.260585716 Hartree
94	RY*(4)N8	163	0.000044183	1.910879589 Hartree
95	RY*(5)N8	164	0.000001204	4.053514687 Hartree
96	RY*(6)N8	165	0.000008267	2.435527369 Hartree
97	RY*(7)N8	166	0.000003925	2.123672448 Hartree
98	RY*(8)N8	167	0.000008874	2.485626067 Hartree
99	RY*(9)N8	168	0.000002766	2.520835937 Hartree
100	RY*(10)N8	169	0.000008188	2.295299203 Hartree
101	RY*(1)H9	170	0.000979482	0.759429782 Hartree
102	RY*(1)H10	171	0.000985004	0.760143689 Hartree
103	RY*(1)H11	172	0.000584626	0.726555205 Hartree
104	RY*(1)H12	173	0.000593692	0.734500908 Hartree
105	RY*(1)O13	174	0.002139993	1.261189003 Hartree
106	RY*(2)O13	175	0.001683059	1.512312292 Hartree
107	RY*(3)O13	176	0.000051998	1.588592132 Hartree
108	RY*(4)O13	177	0.000040005	3.038313313 Hartree
109	RY*(5)O13	178	0.000036176	2.547322387 Hartree
110	RY*(6)O13	179	0.000006468	2.715210928 Hartree
111	RY*(7)O13	180	0.000003065	2.254070278 Hartree
112	RY*(8)O13	181	0.000009649	2.045514889 Hartree
113	RY*(9)O13	182	0.000005212	3.197038487 Hartree
114	RY*(10)O13	183	0.000006004	2.566432064 Hartree
115	RY*(1)H14	184	0.001023783	0.766960227 Hartree
116	RY*(1)H15	185	0.000664266	0.733362527 Hartree
117	BD*(1)C1-C2		0.021496609	0.858264427 Hartree
118	BD*(1)C1-C6		0.010670192	0.879919063 Hartree
119	BD*(2)C1-C6		0.349414163	0.187437212 Hartree
120	BD*(1)C1-H15		0.008998872	0.761684621 Hartree
121	BD*(1)C2-C3		0.022835984	0.858469956 Hartree
122	BD*(2)C2-C3		0.371296135	0.186086195 Hartree
123	BD*(1)C2-O13		0.017320736	0.634185752 Hartree
124	BD*(1)C3-C4		0.011716875	0.868105170 Hartree
125	BD*(1)C3-H12		0.009610289	0.734808327 Hartree
126	BD*(1)C4-C5		0.019974470	0.860294282 Hartree
127	BD*(2)C4-C5		0.367391770	0.189546352 Hartree
128	BD*(1)C4-H11		0.009514241	0.744600700 Hartree
129	BD*(1)C5-C6		0.020151878	0.856100053 Hartree
130	BD*(1)C5-N8		0.014295244	0.714063729 Hartree
131	BD*(1)C6-H7		0.009641281	0.747094965 Hartree
132	BD*(1)N8-H9		0.004912142	0.745217671 Hartree
133	BD*(1)N8-H10		0.004945623	0.745483316 Hartree
134	BD*(1)O13-H14		0.005190139	0.710485411 Hartree

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