WebMO Job Summary

Overview

Quantity	Value
Route	#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C6H8NO(1+)
Symmetry	C1
Basis	6-31G(d)
RHF Energy	-360.940159298 Hartree
MP2 Energy	-362.03864520471 Hartree
Dipole Moment	9.4848 Debye
Server	batch (273018)
CPU time	111.7 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	N	-0.895180
2	C	0.110737
3	C	-0.182127
4	C	-0.235337
5	C	0.442890
6	C	-0.275544
7	C	-0.179008
8	H	0.255593
9	H	0.252918
10	O	-0.729135
11	H	0.480696
12	H	0.278424
13	H	0.256703
14	H	0.472217
15	H	0.471992
16	H	0.474160

Molecular Orbitals

Display Range		- / 136
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-20.73191 Hartree
2	-	2	-15.90240 Hartree
3	-	2	-11.46299 Hartree
4	-	2	-11.46019 Hartree
5	-	2	-11.42245 Hartree
6	-	2	-11.41829 Hartree
7	-	2	-11.39412 Hartree
8	-	2	-11.38799 Hartree
9	-	2	-1.54126 Hartree
10	-	2	-1.51163 Hartree
11	-	2	-1.31026 Hartree
12	-	2	-1.18903 Hartree
13	-	2	-1.16613 Hartree
14	-	2	-1.02677 Hartree
15	-	2	-0.99922 Hartree
16	-	2	-0.95871 Hartree
17	-	2	-0.94409 Hartree
18	-	2	-0.89508 Hartree
19	-	2	-0.87772 Hartree
20	-	2	-0.81383 Hartree
21	-	2	-0.77509 Hartree
22	-	2	-0.76101 Hartree
23	-	2	-0.72695 Hartree
24	-	2	-0.72609 Hartree
25	-	2	-0.69962 Hartree
26	-	2	-0.65437 Hartree
27	-	2	-0.64832 Hartree
28	-	2	-0.50381 Hartree
29	-	2	-0.47400 Hartree
30	-	0	-0.02696 Hartree
31	-	0	-0.01923 Hartree
32	-	0	-0.01554 Hartree
33	-	0	0.05431 Hartree
34	-	0	0.06534 Hartree
35	-	0	0.08678 Hartree
36	-	0	0.10063 Hartree
37	-	0	0.14942 Hartree
38	-	0	0.17576 Hartree
39	-	0	0.20136 Hartree
40	-	0	0.21206 Hartree
41	-	0	0.21587 Hartree
42	-	0	0.27581 Hartree
43	-	0	0.32794 Hartree
44	-	0	0.34500 Hartree
45	-	0	0.36078 Hartree
46	-	0	0.37768 Hartree
47	-	0	0.52959 Hartree
48	-	0	0.55271 Hartree
49	-	0	0.57388 Hartree
50	-	0	0.59116 Hartree
51	-	0	0.60256 Hartree
52	-	0	0.61280 Hartree
53	-	0	0.63125 Hartree
54	-	0	0.64929 Hartree
55	-	0	0.66611 Hartree
56	-	0	0.67010 Hartree
57	-	0	0.71066 Hartree
58	-	0	0.73391 Hartree
59	-	0	0.73874 Hartree
60	-	0	0.74350 Hartree
61	-	0	0.77930 Hartree
62	-	0	0.82041 Hartree
63	-	0	0.85385 Hartree
64	-	0	0.85751 Hartree
65	-	0	0.87822 Hartree
66	-	0	0.89670 Hartree
67	-	0	0.90102 Hartree
68	-	0	0.92228 Hartree
69	-	0	0.94077 Hartree
70	-	0	0.94584 Hartree
71	-	0	0.97372 Hartree
72	-	0	1.01717 Hartree
73	-	0	1.02167 Hartree
74	-	0	1.04326 Hartree
75	-	0	1.07129 Hartree
76	-	0	1.08384 Hartree
77	-	0	1.11268 Hartree
78	-	0	1.12898 Hartree
79	-	0	1.17733 Hartree
80	-	0	1.23552 Hartree
81	-	0	1.26638 Hartree
82	-	0	1.29331 Hartree
83	-	0	1.33168 Hartree
84	-	0	1.39625 Hartree
85	-	0	1.42098 Hartree
86	-	0	1.44593 Hartree
87	-	0	1.49185 Hartree
88	-	0	1.54439 Hartree
89	-	0	1.55804 Hartree
90	-	0	1.56128 Hartree
91	-	0	1.61669 Hartree
92	-	0	1.63940 Hartree
93	-	0	1.80188 Hartree
94	-	0	1.88508 Hartree
95	-	0	1.89349 Hartree
96	-	0	1.92176 Hartree
97	-	0	1.94882 Hartree
98	-	0	1.95786 Hartree
99	-	0	1.98246 Hartree
100	-	0	2.00738 Hartree
101	-	0	2.07701 Hartree
102	-	0	2.11482 Hartree
103	-	0	2.13331 Hartree
104	-	0	2.15041 Hartree
105	-	0	2.22420 Hartree
106	-	0	2.26104 Hartree
107	-	0	2.28482 Hartree
108	-	0	2.30746 Hartree
109	-	0	2.35636 Hartree
110	-	0	2.40475 Hartree
111	-	0	2.42179 Hartree
112	-	0	2.45751 Hartree
113	-	0	2.51626 Hartree
114	-	0	2.53007 Hartree
115	-	0	2.54203 Hartree
116	-	0	2.59469 Hartree
117	-	0	2.69271 Hartree
118	-	0	2.74973 Hartree
119	-	0	2.77593 Hartree
120	-	0	2.83660 Hartree
121	-	0	2.85324 Hartree
122	-	0	2.90830 Hartree
123	-	0	2.99224 Hartree
124	-	0	3.02461 Hartree
125	-	0	3.05523 Hartree
126	-	0	3.15016 Hartree
127	-	0	3.34183 Hartree
128	-	0	3.62572 Hartree
129	-	0	3.99235 Hartree
130	-	0	4.22567 Hartree
131	-	0	4.33890 Hartree
132	-	0	4.37311 Hartree
133	-	0	4.46287 Hartree
134	-	0	4.58493 Hartree
135	-	0	4.68102 Hartree
136	-	0	5.00917 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	N	-0.79172
2	C	0.04258
3	C	-0.20686
4	C	-0.25975
5	C	0.43538
6	C	-0.30371
7	C	-0.19700
8	H	0.25346
9	H	0.25806
10	O	-0.72870
11	H	0.51738
12	H	0.27661
13	H	0.25470
14	H	0.48243
15	H	0.48341
16	H	0.48373

Natural Atomic Orbitals

Display Range		- / 136
Orbital	Description	Occupancy	Energy	Actions
1	N1 Cor(1S)	1.999608977	-15.733312166 Hartree
2	N1 Val(2S)	1.383476760	-1.030246243 Hartree
3	N1 Ryd(3S)	0.000046709	1.540889553 Hartree
4	N1 Ryd(4S)	0.000004948	3.937061805 Hartree
5	N1 Val(2p)	1.415086446	-0.565977809 Hartree
6	N1 Ryd(3p)	0.000913277	0.736688123 Hartree
7	N1 Val(2p)	1.492771661	-0.592509871 Hartree
8	N1 Ryd(3p)	0.002670072	0.880478512 Hartree
9	N1 Val(2p)	1.490770403	-0.590144800 Hartree
10	N1 Ryd(3p)	0.000304501	0.829467463 Hartree
11	N1 Ryd(3d)	0.001044348	2.127359722 Hartree
12	N1 Ryd(3d)	0.001595126	1.951496758 Hartree
13	N1 Ryd(3d)	0.001137718	2.178973494 Hartree
14	N1 Ryd(3d)	0.001138797	2.333381668 Hartree
15	N1 Ryd(3d)	0.001154779	2.209461236 Hartree
16	C2 Cor(1S)	1.998780004	-11.310195313 Hartree
17	C2 Val(2S)	0.848829870	-0.308854001 Hartree
18	C2 Ryd(3S)	0.000888590	1.009861980 Hartree
19	C2 Ryd(4S)	0.000075715	4.346270247 Hartree
20	C2 Val(2p)	0.761441110	-0.136197418 Hartree
21	C2 Ryd(3p)	0.005376775	1.141867653 Hartree
22	C2 Val(2p)	1.122309541	-0.237108855 Hartree
23	C2 Ryd(3p)	0.005219149	0.921567589 Hartree
24	C2 Val(2p)	1.204595312	-0.300375982 Hartree
25	C2 Ryd(3p)	0.004450263	0.705997182 Hartree
26	C2 Ryd(3d)	0.000996976	2.570475636 Hartree
27	C2 Ryd(3d)	0.000384890	2.017930358 Hartree
28	C2 Ryd(3d)	0.001049411	2.045996065 Hartree
29	C2 Ryd(3d)	0.002292089	2.577464051 Hartree
30	C2 Ryd(3d)	0.000726558	2.432575953 Hartree
31	C3 Cor(1S)	1.998996303	-11.256642437 Hartree
32	C3 Val(2S)	0.954776602	-0.330427008 Hartree
33	C3 Ryd(3S)	0.000818515	1.291488272 Hartree
34	C3 Ryd(4S)	0.000027109	4.190891152 Hartree
35	C3 Val(2p)	1.116533995	-0.207110182 Hartree
36	C3 Ryd(3p)	0.006588837	0.856550908 Hartree
37	C3 Val(2p)	1.151580278	-0.206202619 Hartree
38	C3 Ryd(3p)	0.005570796	1.108605482 Hartree
39	C3 Val(2p)	0.965683857	-0.220900208 Hartree
40	C3 Ryd(3p)	0.001377942	0.684100227 Hartree
41	C3 Ryd(3d)	0.001426782	2.535793958 Hartree
42	C3 Ryd(3d)	0.000947854	2.031890414 Hartree
43	C3 Ryd(3d)	0.000731193	1.979497652 Hartree
44	C3 Ryd(3d)	0.001034592	2.582115742 Hartree
45	C3 Ryd(3d)	0.000764906	2.470695902 Hartree
46	C4 Cor(1S)	1.999023198	-11.231133287 Hartree
47	C4 Val(2S)	0.966363780	-0.321701324 Hartree
48	C4 Ryd(3S)	0.000955973	1.210812722 Hartree
49	C4 Ryd(4S)	0.000033719	4.316519497 Hartree
50	C4 Val(2p)	1.082972836	-0.167999216 Hartree
51	C4 Ryd(3p)	0.007215024	0.926000592 Hartree
52	C4 Val(2p)	1.176083914	-0.197214104 Hartree
53	C4 Ryd(3p)	0.006624287	1.118688280 Hartree
54	C4 Val(2p)	1.014484159	-0.209337808 Hartree
55	C4 Ryd(3p)	0.001326367	0.707536765 Hartree
56	C4 Ryd(3d)	0.001355287	2.580146006 Hartree
57	C4 Ryd(3d)	0.000665671	2.057878755 Hartree
58	C4 Ryd(3d)	0.000725117	1.987174105 Hartree
59	C4 Ryd(3d)	0.001156282	2.584257566 Hartree
60	C4 Ryd(3d)	0.000762399	2.478886274 Hartree
61	C5 Cor(1S)	1.998794869	-11.317373357 Hartree
62	C5 Val(2S)	0.833038078	-0.258058079 Hartree
63	C5 Ryd(3S)	0.001626063	1.193625430 Hartree
64	C5 Ryd(4S)	0.000100466	4.139177004 Hartree
65	C5 Val(2p)	0.766702560	-0.095338455 Hartree
66	C5 Ryd(3p)	0.008968471	1.003753845 Hartree
67	C5 Val(2p)	1.070504796	-0.167227496 Hartree
68	C5 Ryd(3p)	0.005444205	0.985546894 Hartree
69	C5 Val(2p)	0.868789874	-0.180728361 Hartree
70	C5 Ryd(3p)	0.001096694	0.727095264 Hartree
71	C5 Ryd(3d)	0.002161351	2.653026148 Hartree
72	C5 Ryd(3d)	0.003127967	2.092370118 Hartree
73	C5 Ryd(3d)	0.000782418	2.058116142 Hartree
74	C5 Ryd(3d)	0.002638285	2.603720864 Hartree
75	C5 Ryd(3d)	0.000841337	2.512499505 Hartree
76	C6 Cor(1S)	1.999010121	-11.237727574 Hartree
77	C6 Val(2S)	0.962989968	-0.327861662 Hartree
78	C6 Ryd(3S)	0.000844983	1.238626260 Hartree
79	C6 Ryd(4S)	0.000040540	4.281673287 Hartree
80	C6 Val(2p)	1.088700217	-0.183363320 Hartree
81	C6 Ryd(3p)	0.006560084	0.892255356 Hartree
82	C6 Val(2p)	1.172038390	-0.201467619 Hartree
83	C6 Ryd(3p)	0.005957671	1.143124951 Hartree
84	C6 Val(2p)	1.061651604	-0.228091393 Hartree
85	C6 Ryd(3p)	0.001338967	0.701998079 Hartree
86	C6 Ryd(3d)	0.001343007	2.574571192 Hartree
87	C6 Ryd(3d)	0.000599161	2.047528185 Hartree
88	C6 Ryd(3d)	0.000748502	1.983807253 Hartree
89	C6 Ryd(3d)	0.001125408	2.580791829 Hartree
90	C6 Ryd(3d)	0.000762576	2.477166751 Hartree
91	C7 Cor(1S)	1.998997340	-11.260585876 Hartree
92	C7 Val(2S)	0.953020695	-0.333013866 Hartree
93	C7 Ryd(3S)	0.000849252	1.279353540 Hartree
94	C7 Ryd(4S)	0.000028795	4.192154475 Hartree
95	C7 Val(2p)	1.110537270	-0.208751318 Hartree
96	C7 Ryd(3p)	0.006452504	0.851880492 Hartree
97	C7 Val(2p)	1.154786517	-0.210271613 Hartree
98	C7 Ryd(3p)	0.005807746	1.106011665 Hartree
99	C7 Val(2p)	0.960356968	-0.222520970 Hartree
100	C7 Ryd(3p)	0.001243166	0.678837328 Hartree
101	C7 Ryd(3d)	0.001405527	2.533753607 Hartree
102	C7 Ryd(3d)	0.000940369	2.027689054 Hartree
103	C7 Ryd(3d)	0.000767291	1.976391248 Hartree
104	C7 Ryd(3d)	0.001042474	2.575204900 Hartree
105	C7 Ryd(3d)	0.000768904	2.462184837 Hartree
106	H8 Val(1S)	0.746033899	0.028776240 Hartree
107	H8 Ryd(2S)	0.000505149	0.554376672 Hartree
108	H9 Val(1S)	0.741436610	0.057543726 Hartree
109	H9 Ryd(2S)	0.000500738	0.594400784 Hartree
110	O10 Cor(1S)	1.999753935	-20.520795406 Hartree
111	O10 Val(2S)	1.652698803	-1.268487725 Hartree
112	O10 Ryd(3S)	0.000176195	2.469149636 Hartree
113	O10 Ryd(4S)	0.000031835	3.407439824 Hartree
114	O10 Val(2p)	1.480163133	-0.513625998 Hartree
115	O10 Ryd(3p)	0.001558071	1.266005335 Hartree
116	O10 Val(2p)	1.691312982	-0.567120869 Hartree
117	O10 Ryd(3p)	0.001876500	1.431462117 Hartree
118	O10 Val(2p)	1.891023573	-0.621111400 Hartree
119	O10 Ryd(3p)	0.002162956	1.107215946 Hartree
120	O10 Ryd(3d)	0.001588619	2.407121108 Hartree
121	O10 Ryd(3d)	0.001246384	2.140473382 Hartree
122	O10 Ryd(3d)	0.001406996	1.902797664 Hartree
123	O10 Ryd(3d)	0.002437390	2.830321810 Hartree
124	O10 Ryd(3d)	0.001258877	2.471737853 Hartree
125	H11 Val(1S)	0.481751212	0.183065043 Hartree
126	H11 Ryd(2S)	0.000871490	0.641846948 Hartree
127	H12 Val(1S)	0.722796797	0.090595873 Hartree
128	H12 Ryd(2S)	0.000597783	0.597756799 Hartree
129	H13 Val(1S)	0.744778621	0.033793705 Hartree
130	H13 Ryd(2S)	0.000517334	0.554573664 Hartree
131	H14 Val(1S)	0.516661357	0.058916608 Hartree
132	H14 Ryd(2S)	0.000912778	0.519792383 Hartree
133	H15 Val(1S)	0.515634948	0.060431572 Hartree
134	H15 Ryd(2S)	0.000955994	0.518884822 Hartree
135	H16 Val(1S)	0.515166829	0.063501100 Hartree
136	H16 Ryd(2S)	0.001100412	0.503461562 Hartree

Natural Hybrid Orbitals

Display Range		- / 136
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)N1(C2) 1s(32.09%)p2.11(67.85%)d0.00(0.06%)	1.335498460	-0.663347121 Hartree
2	BD(1)C2(N1) 2s(22.62%)p3.41(77.12%)d0.01(0.26%)	0.683804830	-0.172328820 Hartree
3	BD(1)N1(H14) 1s(22.60%)p3.42(77.30%)d0.00(0.10%)	1.482006735	-0.700211263 Hartree
4	BD(1)H14(N1) 14s(100.00%)	0.516657181	0.061043708 Hartree
5	BD(1)N1(H15) 1s(22.58%)p3.42(77.32%)d0.00(0.10%)	1.483688138	-0.700640746 Hartree
6	BD(1)H15(N1) 15s(100.00%)	0.515629231	0.062930051 Hartree
7	BD(1)N1(H16) 1s(22.68%)p3.41(77.23%)d0.00(0.10%)	1.486806577	-0.702144967 Hartree
8	BD(1)H16(N1) 16s(100.00%)	0.515152731	0.067397875 Hartree
9	BD(1)C2(C3) 2s(38.56%)p1.59(61.36%)d0.00(0.08%)	1.027938366	-0.243107549 Hartree
10	BD(1)C3(C2) 3s(33.73%)p1.96(66.17%)d0.00(0.09%)	0.969202841	-0.186845959 Hartree
11	BD(1)C2(C7) 2s(38.71%)p1.58(61.21%)d0.00(0.08%)	1.025182508	-0.240786163 Hartree
12	BD(1)C7(C2) 7s(34.02%)p1.94(65.89%)d0.00(0.09%)	0.971757363	-0.189121896 Hartree
13	BD(2)C2(C7) 2s(0.02%)p99.99(99.95%)d1.43(0.03%)	1.206046263	-0.304080447 Hartree
14	BD(2)C7(C2) 7s(0.00%)p1.00(99.89%)d0.00(0.11%)	0.960860350	-0.221467967 Hartree
15	BD(1)C3(C4) 3s(35.89%)p1.78(64.03%)d0.00(0.08%)	1.014748129	-0.199714609 Hartree
16	BD(1)C4(C3) 4s(35.07%)p1.85(64.85%)d0.00(0.09%)	0.970670971	-0.165112765 Hartree
17	BD(2)C3(C4) 3s(0.00%)p1.00(99.91%)d0.00(0.09%)	0.966518017	-0.223618504 Hartree
18	BD(2)C4(C3) 4s(0.00%)p1.00(99.90%)d0.00(0.10%)	1.015842516	-0.211400701 Hartree
19	BD(1)C3(H13) 3s(30.32%)p2.30(69.58%)d0.00(0.10%)	1.245807977	-0.328196060 Hartree
20	BD(1)H13(C3) 13s(100.00%)	0.744777437	0.034598365 Hartree
21	BD(1)C4(C5) 4s(33.84%)p1.95(66.06%)d0.00(0.10%)	0.995942998	-0.189157320 Hartree
22	BD(1)C5(C4) 5s(36.23%)p1.76(63.68%)d0.00(0.09%)	1.002847584	-0.196376036 Hartree
23	BD(1)C4(H12) 4s(31.05%)p2.22(68.86%)d0.00(0.09%)	1.266063972	-0.302526576 Hartree
24	BD(1)H12(C4) 12s(100.00%)	0.722794945	0.091644492 Hartree
25	BD(1)C5(C6) 5s(37.54%)p1.66(62.36%)d0.00(0.09%)	1.000048375	-0.197817158 Hartree
26	BD(1)C6(C5) 6s(34.32%)p1.91(65.58%)d0.00(0.10%)	1.005589446	-0.198569946 Hartree
27	BD(2)C5(C6) 5s(0.00%)p1.00(99.89%)d0.00(0.11%)	0.869472182	-0.183941069 Hartree
28	BD(2)C6(C5) 6s(0.00%)p1.00(99.92%)d0.00(0.08%)	1.063003953	-0.231051869 Hartree
29	BD(1)C5(O10) 5s(25.98%)p2.84(73.68%)d0.01(0.34%)	0.674379826	-0.099048029 Hartree
30	BD(1)O10(C5) 10s(35.41%)p1.82(64.47%)d0.00(0.12%)	1.336276976	-0.706662400 Hartree
31	BD(1)C6(C7) 6s(35.20%)p1.84(64.71%)d0.00(0.09%)	0.976384189	-0.176967098 Hartree
32	BD(1)C7(C6) 7s(35.64%)p1.80(64.27%)d0.00(0.08%)	1.009143115	-0.202799075 Hartree
33	BD(1)C6(H9) 6s(30.43%)p2.28(69.48%)d0.00(0.09%)	1.248730321	-0.307381490 Hartree
34	BD(1)H9(C6) 9s(100.00%)	0.741435314	0.058404853 Hartree
35	BD(1)C7(H8) 7s(30.28%)p2.30(69.62%)d0.00(0.10%)	1.244306336	-0.331128302 Hartree
36	BD(1)H8(C7) 8s(100.00%)	0.746032829	0.029540677 Hartree
37	BD(1)O10(H11) 10s(21.84%)p3.57(78.01%)d0.01(0.15%)	1.512727912	-0.686295598 Hartree
38	BD(1)H11(O10) 11s(100.00%)	0.481745522	0.185748699 Hartree
39	CR(1)N1 s(100.00%)	1.999609472	-15.733494648 Hartree
40	CR(1)C2 s(100.00%)	1.998779122	-11.310650599 Hartree
41	CR(1)C3 s(100.00%)p0.00(0.00%)	1.998998780	-11.257173625 Hartree
42	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999025951	-11.231570064 Hartree
43	CR(1)C5 s(100.00%)p0.00(0.00%)	1.998795517	-11.317820560 Hartree
44	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999012209	-11.238301004 Hartree
45	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999000090	-11.261112833 Hartree
46	CR(1)O10 s(100.00%)p0.00(0.00%)	1.999754715	-20.521430295 Hartree
47	LP(1)O10 s(42.70%)p1.34(57.23%)d0.00(0.07%)	1.981957855	-0.953819645 Hartree
48	LP(2)O10 s(0.00%)p1.00(99.86%)d0.00(0.14%)	1.893750494	-0.623642198 Hartree
49	RY*(1)N1 s(0.00%)p1.00(92.75%)d0.08(7.25%)	0.002789727	0.976066161 Hartree
50	RY*(2)N1 s(0.00%)p1.00(23.75%)d3.21(76.25%)	0.001046490	1.815530959 Hartree
51	RY*(3)N1 s(9.53%)p8.96(85.45%)d0.53(5.02%)	0.000187142	0.881097916 Hartree
52	RY*(4)N1 s(0.74%)p94.79(69.71%)d40.18(29.55%)	0.000039060	1.157517867 Hartree
53	RY*(5)N1 s(71.28%)p0.08(5.71%)d0.32(23.01%)	0.000019141	1.577682120 Hartree
54	RY*(6)N1 s(0.00%)p1.00(7.66%)d12.06(92.34%)	0.000010480	2.031867858 Hartree
55	RY*(7)N1 s(0.30%)p9.18(2.80%)d99.99(96.90%)	0.000016290	2.104263707 Hartree
56	RY*(8)N1 s(99.64%)p0.00(0.35%)d0.00(0.02%)	0.000001764	3.939316927 Hartree
57	RY*(9)N1 s(14.13%)p0.51(7.18%)d5.57(78.69%)	0.000003359	2.144187717 Hartree
58	RY*(10)N1 s(4.42%)p1.12(4.94%)d20.49(90.63%)	0.000001686	2.085374958 Hartree
59	RY*(1)C2 s(8.32%)p10.04(83.55%)d0.98(8.12%)	0.005134171	1.338410861 Hartree
60	RY*(2)C2 s(0.05%)p99.99(96.35%)d74.64(3.60%)	0.005071195	0.982649343 Hartree
61	RY*(3)C2 s(0.97%)p99.38(96.76%)d2.33(2.27%)	0.003343166	0.741550415 Hartree
62	RY*(4)C2 s(0.00%)p1.00(0.04%)d99.99(99.96%)	0.001188817	2.045222187 Hartree
63	RY*(5)C2 s(27.95%)p0.59(16.43%)d1.99(55.62%)	0.000363828	1.718070319 Hartree
64	RY*(6)C2 s(0.10%)p37.39(3.66%)d99.99(96.24%)	0.000200332	2.497178387 Hartree
65	RY*(7)C2 s(3.81%)p0.68(2.58%)d24.60(93.62%)	0.000185500	1.950280417 Hartree
66	RY*(8)C2 s(58.52%)p0.00(0.24%)d0.70(41.24%)	0.000141775	1.967986234 Hartree
67	RY*(9)C2 s(95.40%)p0.00(0.16%)d0.05(4.44%)	0.000026302	3.929539238 Hartree
68	RY*(10)C2 s(4.97%)p0.12(0.59%)d19.00(94.44%)	0.000010078	2.577341325 Hartree
69	RY*(1)C3 s(0.14%)p99.99(96.52%)d23.82(3.34%)	0.005080956	1.234232884 Hartree
70	RY*(2)C3 s(0.98%)p99.28(97.73%)d1.30(1.28%)	0.003844807	0.810755642 Hartree
71	RY*(3)C3 s(0.06%)p99.99(46.21%)d99.99(53.73%)	0.001791110	1.431054036 Hartree
72	RY*(4)C3 s(1.31%)p37.47(49.19%)d37.71(49.50%)	0.000453006	1.352550893 Hartree
73	RY*(5)C3 s(94.92%)p0.02(1.54%)d0.04(3.54%)	0.000267544	1.222791607 Hartree
74	RY*(6)C3 s(0.90%)p1.89(1.69%)d99.99(97.41%)	0.000099927	2.525071049 Hartree
75	RY*(7)C3 s(99.23%)p0.00(0.20%)d0.01(0.57%)	0.000015877	4.264599375 Hartree
76	RY*(8)C3 s(2.11%)p1.35(2.86%)d44.93(95.02%)	0.000014993	2.465980560 Hartree
77	RY*(9)C3 s(0.32%)p0.11(0.03%)d99.99(99.65%)	0.000015098	2.487913819 Hartree
78	RY*(10)C3 s(0.08%)p56.81(4.32%)d99.99(95.60%)	0.000000499	1.910946148 Hartree
79	RY*(1)C4 s(0.52%)p99.99(96.47%)d5.76(3.01%)	0.005980252	1.315066104 Hartree
80	RY*(2)C4 s(0.27%)p99.99(99.13%)d2.25(0.60%)	0.004365864	0.811369199 Hartree
81	RY*(3)C4 s(0.03%)p99.99(77.23%)d99.99(22.74%)	0.000870048	1.018582748 Hartree
82	RY*(4)C4 s(0.13%)p99.99(21.47%)d99.99(78.40%)	0.000465449	1.795916388 Hartree
83	RY*(5)C4 s(90.18%)p0.01(0.91%)d0.10(8.91%)	0.000364721	1.248093276 Hartree
84	RY*(6)C4 s(10.47%)p0.07(0.76%)d8.48(88.78%)	0.000084144	2.506487822 Hartree
85	RY*(7)C4 s(0.29%)p4.67(1.37%)d99.99(98.33%)	0.000027403	1.947111763 Hartree
86	RY*(8)C4 s(96.90%)p0.00(0.08%)d0.03(3.02%)	0.000013130	4.316062351 Hartree
87	RY*(9)C4 s(1.08%)p2.61(2.81%)d89.17(96.11%)	0.000013827	2.505276955 Hartree
88	RY*(10)C4 s(0.17%)p0.65(0.11%)d99.99(99.72%)	0.000016767	2.476315643 Hartree
89	RY*(1)C5 s(1.06%)p92.81(97.95%)d0.95(1.00%)	0.007915051	1.015605267 Hartree
90	RY*(2)C5 s(5.09%)p17.59(89.58%)d1.05(5.33%)	0.004175458	1.102480300 Hartree
91	RY*(3)C5 s(0.00%)p1.00(2.34%)d41.81(97.66%)	0.003151845	2.064888486 Hartree
92	RY*(4)C5 s(38.25%)p0.11(4.14%)d1.51(57.60%)	0.001651894	2.026224813 Hartree
93	RY*(5)C5 s(0.05%)p5.33(0.28%)d99.99(99.67%)	0.000928583	2.051380265 Hartree
94	RY*(6)C5 s(23.00%)p0.31(7.05%)d3.04(69.95%)	0.000858523	2.200587776 Hartree
95	RY*(7)C5 s(0.07%)p99.99(97.46%)d35.76(2.47%)	0.000253442	0.766293061 Hartree
96	RY*(8)C5 s(38.57%)p0.04(1.45%)d1.56(59.98%)	0.000108694	2.707097552 Hartree
97	RY*(9)C5 s(91.26%)p0.00(0.08%)d0.09(8.65%)	0.000023215	3.498142828 Hartree
98	RY*(10)C5 s(2.89%)p0.02(0.07%)d33.54(97.04%)	0.000007245	2.512507970 Hartree
99	RY*(1)C6 s(0.47%)p99.99(95.90%)d7.74(3.63%)	0.005277139	1.333323603 Hartree
100	RY*(2)C6 s(0.21%)p99.99(99.65%)d0.65(0.14%)	0.003912693	0.786069869 Hartree
101	RY*(3)C6 s(0.04%)p99.99(63.60%)d99.99(36.36%)	0.000892572	1.205658123 Hartree
102	RY*(4)C6 s(0.19%)p99.99(33.69%)d99.99(66.12%)	0.000428529	1.608361339 Hartree
103	RY*(5)C6 s(89.77%)p0.01(0.59%)d0.11(9.63%)	0.000350001	1.258010343 Hartree
104	RY*(6)C6 s(16.47%)p0.02(0.31%)d5.05(83.22%)	0.000064192	2.651402381 Hartree
105	RY*(7)C6 s(86.76%)p0.00(0.27%)d0.15(12.97%)	0.000013517	4.022963656 Hartree
106	RY*(8)C6 s(0.01%)p1.00(2.76%)d35.22(97.23%)	0.000019682	1.920990068 Hartree
107	RY*(9)C6 s(5.17%)p0.66(3.42%)d17.70(91.41%)	0.000019320	2.592992488 Hartree
108	RY*(10)C6 s(0.97%)p0.11(0.11%)d99.99(98.93%)	0.000013436	2.515531113 Hartree
109	RY*(1)C7 s(0.08%)p99.99(96.27%)d44.73(3.65%)	0.005130697	1.271063329 Hartree
110	RY*(2)C7 s(1.21%)p80.91(98.04%)d0.61(0.74%)	0.003912069	0.765828022 Hartree
111	RY*(3)C7 s(0.05%)p99.99(40.83%)d99.99(59.12%)	0.001915891	1.497763958 Hartree
112	RY*(4)C7 s(0.69%)p79.83(55.07%)d64.13(44.24%)	0.000561885	1.274890266 Hartree
113	RY*(5)C7 s(95.91%)p0.02(1.46%)d0.03(2.63%)	0.000278089	1.198298388 Hartree
114	RY*(6)C7 s(0.72%)p2.00(1.44%)d99.99(97.83%)	0.000087612	2.519013982 Hartree
115	RY*(7)C7 s(99.76%)p0.00(0.17%)d0.00(0.07%)	0.000016217	4.278281352 Hartree
116	RY*(8)C7 s(1.29%)p2.28(2.94%)d74.15(95.77%)	0.000019653	2.469830805 Hartree
117	RY*(9)C7 s(0.29%)p0.10(0.03%)d99.99(99.68%)	0.000014626	2.472105494 Hartree
118	RY*(10)C7 s(0.04%)p93.22(4.06%)d99.99(95.89%)	0.000000824	1.906871982 Hartree
119	RY*(1)H8 s(100.00%)	0.000506219	0.553612235 Hartree
120	RY*(1)H9 s(100.00%)	0.000502035	0.593539656 Hartree
121	RY*(1)O10 s(0.02%)p99.99(97.37%)d99.99(2.61%)	0.002082485	1.116002564 Hartree
122	RY*(2)O10 s(2.85%)p32.63(93.12%)d1.41(4.03%)	0.001973982	1.394830334 Hartree
123	RY*(3)O10 s(24.78%)p2.20(54.58%)d0.83(20.64%)	0.000071078	2.142704172 Hartree
124	RY*(4)O10 s(56.46%)p0.63(35.36%)d0.14(8.18%)	0.000043048	2.205207228 Hartree
125	RY*(5)O10 s(45.52%)p0.16(7.21%)d1.04(47.26%)	0.000027355	2.300837692 Hartree
126	RY*(6)O10 s(54.49%)p0.16(8.55%)d0.68(36.96%)	0.000006626	2.832041364 Hartree
127	RY*(7)O10 s(0.00%)p1.00(2.62%)d37.14(97.37%)	0.000002292	2.132329702 Hartree
128	RY*(8)O10 s(0.01%)p1.00(0.12%)d99.99(99.87%)	0.000008508	1.905017294 Hartree
129	RY*(9)O10 s(15.19%)p0.06(0.96%)d5.52(83.85%)	0.000006815	2.982770411 Hartree
130	RY*(10)O10 s(0.71%)p0.74(0.53%)d99.99(98.76%)	0.000006107	2.422692651 Hartree
131	RY*(1)H11 s(100.00%)	0.000877179	0.639163292 Hartree
132	RY*(1)H12 s(100.00%)	0.000599635	0.596708180 Hartree
133	RY*(1)H13 s(100.00%)	0.000518518	0.553769004 Hartree
134	RY*(1)H14 s(100.00%)	0.000916954	0.517665283 Hartree
135	RY*(1)H15 s(100.00%)	0.000961711	0.516386342 Hartree
136	RY*(1)H16 s(100.00%)	0.001114510	0.499564787 Hartree

Natural Bond Orbitals

Display Range		- / 136
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)N1-C2	186, 187	1.994173325	-1.197202785 Hartree
2	BD(1)N1-H14	188, 189	1.993631685	-1.106621220 Hartree
3	BD(1)N1-H15	190, 191	1.993274542	-1.105775493 Hartree
4	BD(1)N1-H16	192, 193	1.991703405	-1.104171992 Hartree
5	BD(1)C2-C3	194, 195	1.977621242	-1.110946230 Hartree
6	BD(1)C2-C7	196, 197	1.977739147	-1.115994699 Hartree
7	BD(2)C2-C7	198, 199	1.746173265	-0.514318025 Hartree
8	BD(1)C3-C4	200, 201	1.974888095	-1.078678981 Hartree
9	BD(2)C3-C4	202, 203	1.690758110	-0.467924478 Hartree
10	BD(1)C3-H13	204, 205	1.981537018	-0.876139433 Hartree
11	BD(1)C4-C5	206, 207	1.977539985	-1.071013392 Hartree
12	BD(1)C4-H12	208, 209	1.980702299	-0.840470672 Hartree
13	BD(1)C5-C6	210, 211	1.982430157	-1.085829571 Hartree
14	BD(2)C5-C6	212, 213	1.605191123	-0.451616002 Hartree
15	BD(1)C5-O10	214, 215	1.995518338	-1.324053094 Hartree
16	BD(1)C6-C7	216, 217	1.974054266	-1.078812090 Hartree
17	BD(1)C6-H9	218, 219	1.981420294	-0.853628843 Hartree
18	BD(1)C7-H8	220, 221	1.981468686	-0.879939315 Hartree
19	BD(1)O10-H11	222, 223	1.989150725	-1.082710963 Hartree
20	CR(1)N1	224	1.999609472	-15.733494648 Hartree
21	CR(1)C2	225	1.998779122	-11.310650599 Hartree
22	CR(1)C3	226	1.998998780	-11.257173625 Hartree
23	CR(1)C4	227	1.999025951	-11.231570064 Hartree
24	CR(1)C5	228	1.998795517	-11.317820560 Hartree
25	CR(1)C6	229	1.999012209	-11.238301004 Hartree
26	CR(1)C7	230	1.999000090	-11.261112833 Hartree
27	CR(1)O10	231	1.999754715	-20.521430295 Hartree
28	LP(1)O10	232	1.981957855	-0.953819645 Hartree
29	LP(2)O10	233	1.893750494	-0.623642198 Hartree
30	RY*(1)N1	234	0.002789727	0.976066161 Hartree
31	RY*(2)N1	235	0.001046490	1.815530959 Hartree
32	RY*(3)N1	236	0.000187142	0.881097916 Hartree
33	RY*(4)N1	237	0.000039060	1.157517867 Hartree
34	RY*(5)N1	238	0.000019141	1.577682120 Hartree
35	RY*(6)N1	239	0.000010480	2.031867858 Hartree
36	RY*(7)N1	240	0.000016290	2.104263707 Hartree
37	RY*(8)N1	241	0.000001764	3.939316927 Hartree
38	RY*(9)N1	242	0.000003359	2.144187717 Hartree
39	RY*(10)N1	243	0.000001686	2.085374958 Hartree
40	RY*(1)C2	244	0.005134171	1.338410861 Hartree
41	RY*(2)C2	245	0.005071195	0.982649343 Hartree
42	RY*(3)C2	246	0.003343166	0.741550415 Hartree
43	RY*(4)C2	247	0.001188817	2.045222187 Hartree
44	RY*(5)C2	248	0.000363828	1.718070319 Hartree
45	RY*(6)C2	249	0.000200332	2.497178387 Hartree
46	RY*(7)C2	250	0.000185500	1.950280417 Hartree
47	RY*(8)C2	251	0.000141775	1.967986234 Hartree
48	RY*(9)C2	252	0.000026302	3.929539238 Hartree
49	RY*(10)C2	253	0.000010078	2.577341325 Hartree
50	RY*(1)C3	254	0.005080956	1.234232884 Hartree
51	RY*(2)C3	255	0.003844807	0.810755642 Hartree
52	RY*(3)C3	256	0.001791110	1.431054036 Hartree
53	RY*(4)C3	257	0.000453006	1.352550893 Hartree
54	RY*(5)C3	258	0.000267544	1.222791607 Hartree
55	RY*(6)C3	259	0.000099927	2.525071049 Hartree
56	RY*(7)C3	260	0.000015877	4.264599375 Hartree
57	RY*(8)C3	261	0.000014993	2.465980560 Hartree
58	RY*(9)C3	262	0.000015098	2.487913819 Hartree
59	RY*(10)C3	263	0.000000499	1.910946148 Hartree
60	RY*(1)C4	264	0.005980252	1.315066104 Hartree
61	RY*(2)C4	265	0.004365864	0.811369199 Hartree
62	RY*(3)C4	266	0.000870048	1.018582748 Hartree
63	RY*(4)C4	267	0.000465449	1.795916388 Hartree
64	RY*(5)C4	268	0.000364721	1.248093276 Hartree
65	RY*(6)C4	269	0.000084144	2.506487822 Hartree
66	RY*(7)C4	270	0.000027403	1.947111763 Hartree
67	RY*(8)C4	271	0.000013130	4.316062351 Hartree
68	RY*(9)C4	272	0.000013827	2.505276955 Hartree
69	RY*(10)C4	273	0.000016767	2.476315643 Hartree
70	RY*(1)C5	274	0.007915051	1.015605267 Hartree
71	RY*(2)C5	275	0.004175458	1.102480300 Hartree
72	RY*(3)C5	276	0.003151845	2.064888486 Hartree
73	RY*(4)C5	277	0.001651894	2.026224813 Hartree
74	RY*(5)C5	278	0.000928583	2.051380265 Hartree
75	RY*(6)C5	279	0.000858523	2.200587776 Hartree
76	RY*(7)C5	280	0.000253442	0.766293061 Hartree
77	RY*(8)C5	281	0.000108694	2.707097552 Hartree
78	RY*(9)C5	282	0.000023215	3.498142828 Hartree
79	RY*(10)C5	283	0.000007245	2.512507970 Hartree
80	RY*(1)C6	284	0.005277139	1.333323603 Hartree
81	RY*(2)C6	285	0.003912693	0.786069869 Hartree
82	RY*(3)C6	286	0.000892572	1.205658123 Hartree
83	RY*(4)C6	287	0.000428529	1.608361339 Hartree
84	RY*(5)C6	288	0.000350001	1.258010343 Hartree
85	RY*(6)C6	289	0.000064192	2.651402381 Hartree
86	RY*(7)C6	290	0.000013517	4.022963656 Hartree
87	RY*(8)C6	291	0.000019682	1.920990068 Hartree
88	RY*(9)C6	292	0.000019320	2.592992488 Hartree
89	RY*(10)C6	293	0.000013436	2.515531113 Hartree
90	RY*(1)C7	294	0.005130697	1.271063329 Hartree
91	RY*(2)C7	295	0.003912069	0.765828022 Hartree
92	RY*(3)C7	296	0.001915891	1.497763958 Hartree
93	RY*(4)C7	297	0.000561885	1.274890266 Hartree
94	RY*(5)C7	298	0.000278089	1.198298388 Hartree
95	RY*(6)C7	299	0.000087612	2.519013982 Hartree
96	RY*(7)C7	300	0.000016217	4.278281352 Hartree
97	RY*(8)C7	301	0.000019653	2.469830805 Hartree
98	RY*(9)C7	302	0.000014626	2.472105494 Hartree
99	RY*(10)C7	303	0.000000824	1.906871982 Hartree
100	RY*(1)H8	304	0.000506219	0.553612235 Hartree
101	RY*(1)H9	305	0.000502035	0.593539656 Hartree
102	RY*(1)O10	306	0.002082485	1.116002564 Hartree
103	RY*(2)O10	307	0.001973982	1.394830334 Hartree
104	RY*(3)O10	308	0.000071078	2.142704172 Hartree
105	RY*(4)O10	309	0.000043048	2.205207228 Hartree
106	RY*(5)O10	310	0.000027355	2.300837692 Hartree
107	RY*(6)O10	311	0.000006626	2.832041364 Hartree
108	RY*(7)O10	312	0.000002292	2.132329702 Hartree
109	RY*(8)O10	313	0.000008508	1.905017294 Hartree
110	RY*(9)O10	314	0.000006815	2.982770411 Hartree
111	RY*(10)O10	315	0.000006107	2.422692651 Hartree
112	RY*(1)H11	316	0.000877179	0.639163292 Hartree
113	RY*(1)H12	317	0.000599635	0.596708180 Hartree
114	RY*(1)H13	318	0.000518518	0.553769004 Hartree
115	RY*(1)H14	319	0.000916954	0.517665283 Hartree
116	RY*(1)H15	320	0.000961711	0.516386342 Hartree
117	RY*(1)H16	321	0.001114510	0.499564787 Hartree
118	BD*(1)N1-C2		0.025129964	0.361526845 Hartree
119	BD*(1)N1-H14		0.005032230	0.467453665 Hartree
120	BD*(1)N1-H15		0.006042827	0.468064799 Hartree
121	BD*(1)N1-H16		0.010255903	0.469424900 Hartree
122	BD*(1)C2-C3		0.019519963	0.680992722 Hartree
123	BD*(1)C2-C7		0.019200723	0.686086641 Hartree
124	BD*(2)C2-C7		0.420733348	-0.011230389 Hartree
125	BD*(1)C3-C4		0.010531003	0.713851607 Hartree
126	BD*(2)C3-C4		0.291602424	0.032905273 Hartree
127	BD*(1)C3-H13		0.009048397	0.582541738 Hartree
128	BD*(1)C4-C5		0.021250596	0.685480036 Hartree
129	BD*(1)C4-H12		0.008156618	0.629588588 Hartree
130	BD*(1)C5-C6		0.023207664	0.689442467 Hartree
131	BD*(2)C5-C6		0.327285012	0.036623064 Hartree
132	BD*(1)C5-O10		0.015138464	0.518342665 Hartree
133	BD*(1)C6-C7		0.011473037	0.699045917 Hartree
134	BD*(1)C6-H9		0.008745339	0.604652207 Hartree
135	BD*(1)C7-H8		0.008870478	0.578351690 Hartree
136	BD*(1)O10-H11		0.005322709	0.582164065 Hartree

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