WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₆H₇NO₂
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-437.957187351 Hartree
Dipole Moment	4.1455 Debye
Server	default (2770067)
CPU time	98.3 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	3.9782586	0.13270042304
b	1.0157911	0.03388314392
c	0.9847667	0.03284828133

Molecular Orbitals

Display Range		- / 149
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.18580 Hartree
2	-	2	-19.14215 Hartree
3	-	2	-14.32863 Hartree
4	-	2	-10.31524 Hartree
5	-	2	-10.26350 Hartree
6	-	2	-10.23210 Hartree
7	-	2	-10.21994 Hartree
8	-	2	-10.21370 Hartree
9	-	2	-10.21274 Hartree
10	-	2	-1.10108 Hartree
11	-	2	-1.02888 Hartree
12	-	2	-0.90126 Hartree
13	-	2	-0.86790 Hartree
14	-	2	-0.73095 Hartree
15	-	2	-0.66741 Hartree
16	-	2	-0.66635 Hartree
17	-	2	-0.56829 Hartree
18	-	2	-0.52581 Hartree
19	-	2	-0.51546 Hartree
20	-	2	-0.50796 Hartree
21	-	2	-0.48015 Hartree
22	-	2	-0.47309 Hartree
23	-	2	-0.45183 Hartree
24	-	2	-0.43385 Hartree
25	-	2	-0.41129 Hartree
26	-	2	-0.38882 Hartree
27	-	2	-0.37713 Hartree
28	-	2	-0.36118 Hartree
29	-	2	-0.33098 Hartree
30	-	2	-0.30204 Hartree
31	-	2	-0.29045 Hartree
32	-	2	-0.25613 Hartree
33	-	2	-0.24578 Hartree
34	-	0	-0.02152 Hartree
35	-	0	0.02215 Hartree
36	-	0	0.06796 Hartree
37	-	0	0.10136 Hartree
38	-	0	0.10905 Hartree
39	-	0	0.11965 Hartree
40	-	0	0.12948 Hartree
41	-	0	0.14323 Hartree
42	-	0	0.14495 Hartree
43	-	0	0.16539 Hartree
44	-	0	0.17729 Hartree
45	-	0	0.18643 Hartree
46	-	0	0.21220 Hartree
47	-	0	0.24866 Hartree
48	-	0	0.25770 Hartree
49	-	0	0.31038 Hartree
50	-	0	0.32718 Hartree
51	-	0	0.34779 Hartree
52	-	0	0.45358 Hartree
53	-	0	0.47205 Hartree
54	-	0	0.50571 Hartree
55	-	0	0.51905 Hartree
56	-	0	0.53373 Hartree
57	-	0	0.53865 Hartree
58	-	0	0.55445 Hartree
59	-	0	0.57934 Hartree
60	-	0	0.58557 Hartree
61	-	0	0.60893 Hartree
62	-	0	0.63141 Hartree
63	-	0	0.65933 Hartree
64	-	0	0.68621 Hartree
65	-	0	0.69951 Hartree
66	-	0	0.71469 Hartree
67	-	0	0.72117 Hartree
68	-	0	0.75673 Hartree
69	-	0	0.76248 Hartree
70	-	0	0.80374 Hartree
71	-	0	0.81119 Hartree
72	-	0	0.82623 Hartree
73	-	0	0.83265 Hartree
74	-	0	0.85381 Hartree
75	-	0	0.87181 Hartree
76	-	0	0.88676 Hartree
77	-	0	0.90051 Hartree
78	-	0	0.90880 Hartree
79	-	0	0.93501 Hartree
80	-	0	0.96153 Hartree
81	-	0	0.96737 Hartree
82	-	0	0.98046 Hartree
83	-	0	1.03399 Hartree
84	-	0	1.05088 Hartree
85	-	0	1.07110 Hartree
86	-	0	1.10043 Hartree
87	-	0	1.14517 Hartree
88	-	0	1.19738 Hartree
89	-	0	1.22188 Hartree
90	-	0	1.23973 Hartree
91	-	0	1.32602 Hartree
92	-	0	1.37396 Hartree
93	-	0	1.40656 Hartree
94	-	0	1.45650 Hartree
95	-	0	1.48231 Hartree
96	-	0	1.56558 Hartree
97	-	0	1.59061 Hartree
98	-	0	1.62873 Hartree
99	-	0	1.63692 Hartree
100	-	0	1.66595 Hartree
101	-	0	1.67203 Hartree
102	-	0	1.71903 Hartree
103	-	0	1.74283 Hartree
104	-	0	1.76778 Hartree
105	-	0	1.78825 Hartree
106	-	0	1.80994 Hartree
107	-	0	1.85409 Hartree
108	-	0	1.86980 Hartree
109	-	0	1.88778 Hartree
110	-	0	1.89450 Hartree
111	-	0	1.98200 Hartree
112	-	0	2.00415 Hartree
113	-	0	2.01254 Hartree
114	-	0	2.04942 Hartree
115	-	0	2.05241 Hartree
116	-	0	2.10211 Hartree
117	-	0	2.13624 Hartree
118	-	0	2.15861 Hartree
119	-	0	2.21042 Hartree
120	-	0	2.27679 Hartree
121	-	0	2.28970 Hartree
122	-	0	2.32154 Hartree
123	-	0	2.38536 Hartree
124	-	0	2.40704 Hartree
125	-	0	2.42503 Hartree
126	-	0	2.45434 Hartree
127	-	0	2.47972 Hartree
128	-	0	2.48814 Hartree
129	-	0	2.57215 Hartree
130	-	0	2.59863 Hartree
131	-	0	2.60500 Hartree
132	-	0	2.68272 Hartree
133	-	0	2.72435 Hartree
134	-	0	2.77625 Hartree
135	-	0	2.80044 Hartree
136	-	0	2.91513 Hartree
137	-	0	2.97503 Hartree
138	-	0	3.01723 Hartree
139	-	0	3.08006 Hartree
140	-	0	3.11641 Hartree
141	-	0	3.76847 Hartree
142	-	0	3.98582 Hartree
143	-	0	4.09264 Hartree
144	-	0	4.16694 Hartree
145	-	0	4.25784 Hartree
146	-	0	4.36939 Hartree
147	-	0	4.51565 Hartree
148	-	0	4.54125 Hartree
149	-	0	4.75360 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	0.08839
2	C	-0.04780
3	C	-0.17862
4	C	-0.37542
5	C	0.81810
6	O	-0.55031
7	O	-0.55060
8	H	0.26319
9	H	0.24439
10	C	-0.28976
11	N	-0.88912
12	H	0.37786
13	H	0.38201
14	H	0.24518
15	H	0.22031
16	H	0.24221

Natural Atomic Orbitals

Display Range		- / 149
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999060018	-10.141339590 Hartree
2	C1 Val(2S)	0.988686488	-0.251704780 Hartree
3	C1 Ryd(3S)	0.001700900	1.434867660 Hartree
4	C1 Ryd(4S)	0.000040884	4.285801490 Hartree
5	C1 Val(2p)	0.947515984	-0.098587407 Hartree
6	C1 Ryd(3p)	0.003231099	0.602303920 Hartree
7	C1 Val(2p)	1.088567712	-0.099322528 Hartree
8	C1 Ryd(3p)	0.006255207	0.781487047 Hartree
9	C1 Val(2p)	0.865141676	-0.098811318 Hartree
10	C1 Ryd(3p)	0.003808269	0.785117710 Hartree
11	C1 Ryd(3d)	0.001244798	2.217676564 Hartree
12	C1 Ryd(3d)	0.001795887	2.192540066 Hartree
13	C1 Ryd(3d)	0.001647690	2.128455859 Hartree
14	C1 Ryd(3d)	0.001510085	2.142037883 Hartree
15	C1 Ryd(3d)	0.001400039	2.122406400 Hartree
16	C2 Cor(1S)	1.998954772	-10.066662074 Hartree
17	C2 Val(2S)	0.916720965	-0.175741475 Hartree
18	C2 Ryd(3S)	0.001840643	1.023391243 Hartree
19	C2 Ryd(4S)	0.000057354	4.247345953 Hartree
20	C2 Val(2p)	1.039493706	-0.069221387 Hartree
21	C2 Ryd(3p)	0.004785671	1.022774880 Hartree
22	C2 Val(2p)	1.076854050	-0.073328488 Hartree
23	C2 Ryd(3p)	0.005288904	0.797778158 Hartree
24	C2 Val(2p)	0.996838439	-0.109149917 Hartree
25	C2 Ryd(3p)	0.003027875	0.725655272 Hartree
26	C2 Ryd(3d)	0.001056888	2.391474900 Hartree
27	C2 Ryd(3d)	0.000741179	2.100257195 Hartree
28	C2 Ryd(3d)	0.000764673	2.007548662 Hartree
29	C2 Ryd(3d)	0.000905242	2.329197524 Hartree
30	C2 Ryd(3d)	0.000472196	2.224393186 Hartree
31	C3 Cor(1S)	1.998855396	-10.070179441 Hartree
32	C3 Val(2S)	0.992056250	-0.199198105 Hartree
33	C3 Ryd(3S)	0.000670910	1.057494274 Hartree
34	C3 Ryd(4S)	0.000040747	4.242099395 Hartree
35	C3 Val(2p)	0.993192824	-0.069093778 Hartree
36	C3 Ryd(3p)	0.004038410	0.708823837 Hartree
37	C3 Val(2p)	1.190700905	-0.061708693 Hartree
38	C3 Ryd(3p)	0.003441439	0.905335242 Hartree
39	C3 Val(2p)	0.989561471	-0.118483415 Hartree
40	C3 Ryd(3p)	0.002194991	0.617470805 Hartree
41	C3 Ryd(3d)	0.001067339	2.301575751 Hartree
42	C3 Ryd(3d)	0.000256368	1.970712951 Hartree
43	C3 Ryd(3d)	0.000970558	1.963202147 Hartree
44	C3 Ryd(3d)	0.001149859	2.312091484 Hartree
45	C3 Ryd(3d)	0.000420781	2.221704401 Hartree
46	C4 Cor(1S)	1.999075433	-10.086813925 Hartree
47	C4 Val(2S)	1.038483704	-0.257526274 Hartree
48	C4 Ryd(3S)	0.000994605	1.475534194 Hartree
49	C4 Ryd(4S)	0.000039162	4.329761119 Hartree
50	C4 Val(2p)	1.079452515	-0.101148669 Hartree
51	C4 Ryd(3p)	0.002937603	0.707417404 Hartree
52	C4 Val(2p)	1.054574578	-0.115565430 Hartree
53	C4 Ryd(3p)	0.003432392	0.652951167 Hartree
54	C4 Val(2p)	1.188355477	-0.112835216 Hartree
55	C4 Ryd(3p)	0.003364092	0.889690994 Hartree
56	C4 Ryd(3d)	0.000862379	2.154595760 Hartree
57	C4 Ryd(3d)	0.001419552	2.250036505 Hartree
58	C4 Ryd(3d)	0.000562857	2.098409713 Hartree
59	C4 Ryd(3d)	0.000953686	2.124864130 Hartree
60	C4 Ryd(3d)	0.000909097	2.161923634 Hartree
61	C5 Cor(1S)	1.999471263	-10.203503624 Hartree
62	C5 Val(2S)	0.797139949	-0.174798861 Hartree
63	C5 Ryd(3S)	0.010220056	1.165327597 Hartree
64	C5 Ryd(4S)	0.000468978	3.629526256 Hartree
65	C5 Val(2p)	0.761604253	-0.032946525 Hartree
66	C5 Ryd(3p)	0.012559069	0.686460953 Hartree
67	C5 Val(2p)	0.729135569	-0.037249098 Hartree
68	C5 Ryd(3p)	0.008528976	0.641576316 Hartree
69	C5 Val(2p)	0.843193553	-0.057199366 Hartree
70	C5 Ryd(3p)	0.009053981	0.661941801 Hartree
71	C5 Ryd(3d)	0.002420679	2.435983358 Hartree
72	C5 Ryd(3d)	0.001478950	2.529114769 Hartree
73	C5 Ryd(3d)	0.001916147	2.218289804 Hartree
74	C5 Ryd(3d)	0.002804398	2.303016576 Hartree
75	C5 Ryd(3d)	0.001907110	2.269451014 Hartree
76	O6 Cor(1S)	1.999799241	-18.969777082 Hartree
77	O6 Val(2S)	1.686832763	-0.913036499 Hartree
78	O6 Ryd(3S)	0.001101832	1.856092855 Hartree
79	O6 Ryd(4S)	0.000086112	3.751500303 Hartree
80	O6 Val(2p)	1.565818978	-0.296799911 Hartree
81	O6 Ryd(3p)	0.001481271	1.185044695 Hartree
82	O6 Val(2p)	1.643855435	-0.323578028 Hartree
83	O6 Ryd(3p)	0.001295487	1.130520814 Hartree
84	O6 Val(2p)	1.642021976	-0.310535960 Hartree
85	O6 Ryd(3p)	0.001017104	1.151661518 Hartree
86	O6 Ryd(3d)	0.001207235	2.328579740 Hartree
87	O6 Ryd(3d)	0.001271561	2.266139216 Hartree
88	O6 Ryd(3d)	0.001664252	2.251662443 Hartree
89	O6 Ryd(3d)	0.001242291	2.152255015 Hartree
90	O6 Ryd(3d)	0.001617588	2.196033628 Hartree
91	O7 Cor(1S)	1.999780134	-18.867920434 Hartree
92	O7 Val(2S)	1.692278746	-0.888715552 Hartree
93	O7 Ryd(3S)	0.001776357	1.951367303 Hartree
94	O7 Ryd(4S)	0.000089430	3.554999051 Hartree
95	O7 Val(2p)	1.531743136	-0.281956481 Hartree
96	O7 Ryd(3p)	0.000602875	1.220921410 Hartree
97	O7 Val(2p)	1.685131975	-0.257996426 Hartree
98	O7 Ryd(3p)	0.001259934	1.157628257 Hartree
99	O7 Val(2p)	1.619775877	-0.264290406 Hartree
100	O7 Ryd(3p)	0.000963918	1.177881854 Hartree
101	O7 Ryd(3d)	0.003694014	2.081898919 Hartree
102	O7 Ryd(3d)	0.004182877	2.213245079 Hartree
103	O7 Ryd(3d)	0.002325752	1.944419126 Hartree
104	O7 Ryd(3d)	0.003700569	1.966561797 Hartree
105	O7 Ryd(3d)	0.003290844	1.891261502 Hartree
106	H8 Val(1S)	0.735635210	0.091465846 Hartree
107	H8 Ryd(2S)	0.001171513	0.567304443 Hartree
108	H9 Val(1S)	0.754733266	0.095367015 Hartree
109	H9 Ryd(2S)	0.000881499	0.526027229 Hartree
110	C10 Cor(1S)	1.999205378	-10.100792167 Hartree
111	C10 Val(2S)	1.013282129	-0.242126871 Hartree
112	C10 Ryd(3S)	0.002273963	1.348274065 Hartree
113	C10 Ryd(4S)	0.000033637	4.252726321 Hartree
114	C10 Val(2p)	1.038822337	-0.085426984 Hartree
115	C10 Ryd(3p)	0.002033199	0.573008762 Hartree
116	C10 Val(2p)	1.044077776	-0.085199093 Hartree
117	C10 Ryd(3p)	0.002388025	0.619370905 Hartree
118	C10 Val(2p)	1.180319390	-0.101953380 Hartree
119	C10 Ryd(3p)	0.001877241	0.725750509 Hartree
120	C10 Ryd(3d)	0.001144240	2.182132112 Hartree
121	C10 Ryd(3d)	0.001016121	2.081658215 Hartree
122	C10 Ryd(3d)	0.001533366	2.186799062 Hartree
123	C10 Ryd(3d)	0.001015767	2.104700592 Hartree
124	C10 Ryd(3d)	0.000741612	1.970619685 Hartree
125	N11 Cor(1S)	1.999673307	-14.179919605 Hartree
126	N11 Val(2S)	1.436034360	-0.566897143 Hartree
127	N11 Ryd(3S)	0.000477862	1.355571692 Hartree
128	N11 Ryd(4S)	0.000008270	3.718974636 Hartree
129	N11 Val(2p)	1.333865967	-0.184358299 Hartree
130	N11 Ryd(3p)	0.001810815	0.932649290 Hartree
131	N11 Val(2p)	1.511671082	-0.204572063 Hartree
132	N11 Ryd(3p)	0.003492176	0.804051560 Hartree
133	N11 Val(2p)	1.592799150	-0.204050123 Hartree
134	N11 Ryd(3p)	0.003831602	0.848708508 Hartree
135	N11 Ryd(3d)	0.000917634	2.198550095 Hartree
136	N11 Ryd(3d)	0.000944407	2.061910607 Hartree
137	N11 Ryd(3d)	0.001460996	2.075818149 Hartree
138	N11 Ryd(3d)	0.000792560	2.021354054 Hartree
139	N11 Ryd(3d)	0.001342285	2.048679935 Hartree
140	H12 Val(1S)	0.620432843	0.125108242 Hartree
141	H12 Ryd(2S)	0.001706275	0.608008178 Hartree
142	H13 Val(1S)	0.616708226	0.127701257 Hartree
143	H13 Ryd(2S)	0.001281128	0.588979356 Hartree
144	H14 Val(1S)	0.753377064	0.065730154 Hartree
145	H14 Ryd(2S)	0.001442643	0.629025270 Hartree
146	H15 Val(1S)	0.777263031	0.059080175 Hartree
147	H15 Ryd(2S)	0.002428883	0.637184738 Hartree
148	H16 Val(1S)	0.756442936	0.084557393 Hartree
149	H16 Ryd(2S)	0.001351657	0.540756623 Hartree

Natural Hybrid Orbitals

Display Range		- / 149
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(28.43%)p2.52(71.51%)d0.00(0.06%)	1.001280248	-0.120742768 Hartree
2	BD(1)C2(C1) 2s(27.48%)p2.64(72.46%)d0.00(0.06%)	0.999677407	-0.107481017 Hartree
3	BD(1)C1(C4) 1s(23.32%)p3.28(76.60%)d0.00(0.08%)	0.974117106	-0.127947979 Hartree
4	BD(1)C4(C1) 4s(19.99%)p4.00(79.93%)d0.00(0.08%)	0.992561838	-0.120053752 Hartree
5	BD(1)C1(O6) 1s(17.55%)p4.68(82.18%)d0.02(0.27%)	0.666221107	-0.101571876 Hartree
6	BD(1)O6(C1) 6s(22.79%)p3.38(77.10%)d0.00(0.11%)	1.361927060	-0.425196794 Hartree
7	BD(1)C1(H16) 1s(30.52%)p2.27(69.42%)d0.00(0.06%)	1.257709642	-0.180845235 Hartree
8	BD(1)H16(C1) 16s(100.00%)	0.756422200	0.087494912 Hartree
9	BD(1)C2(C3) 2s(35.75%)p1.80(64.21%)d0.00(0.04%)	1.014597951	-0.058475655 Hartree
10	BD(1)C3(C2) 3s(36.59%)p1.73(63.36%)d0.00(0.05%)	0.978927257	-0.034336730 Hartree
11	BD(2)C2(C3) 2s(0.03%)p99.99(99.87%)d3.78(0.10%)	0.988859346	-0.114562979 Hartree
12	BD(2)C3(C2) 3s(0.03%)p99.99(99.86%)d3.08(0.11%)	0.986690661	-0.122065034 Hartree
13	BD(1)C2(C10) 2s(36.64%)p1.73(63.33%)d0.00(0.03%)	1.031555804	-0.136493647 Hartree
14	BD(1)C10(C2) 10s(28.14%)p2.55(71.81%)d0.00(0.05%)	0.993086772	-0.095450863 Hartree
15	BD(1)C3(C4) 3s(28.26%)p2.54(71.68%)d0.00(0.06%)	0.947015579	-0.096154142 Hartree
16	BD(1)C4(C3) 4s(25.99%)p2.85(73.96%)d0.00(0.05%)	1.024635309	-0.127883227 Hartree
17	BD(1)C3(H9) 3s(34.96%)p1.86(64.99%)d0.00(0.05%)	1.259589390	-0.179854713 Hartree
18	BD(1)H9(C3) 9s(100.00%)	0.754723460	0.097266586 Hartree
19	BD(1)C4(C5) 4s(23.53%)p3.25(76.39%)d0.00(0.07%)	1.083801604	-0.149766575 Hartree
20	BD(1)C5(C4) 5s(38.01%)p1.63(61.91%)d0.00(0.07%)	0.985489398	-0.130223974 Hartree
21	BD(1)C4(H8) 4s(30.24%)p2.31(69.72%)d0.00(0.04%)	1.268240137	-0.178797407 Hartree
22	BD(1)H8(C4) 8s(100.00%)	0.735620707	0.093997656 Hartree
23	BD(1)C5(O6) 5s(26.70%)p2.73(73.00%)d0.01(0.30%)	0.692109670	-0.049552098 Hartree
24	BD(1)O6(C5) 6s(27.98%)p2.57(71.93%)d0.00(0.09%)	1.416697699	-0.468959777 Hartree
25	BD(1)C5(O7) 5s(34.03%)p1.94(65.87%)d0.00(0.10%)	0.694775514	0.041133885 Hartree
26	BD(1)O7(C5) 7s(42.28%)p1.36(57.32%)d0.01(0.40%)	1.334085340	-0.512763919 Hartree
27	BD(2)C5(O7) 5s(1.34%)p73.60(98.50%)d0.12(0.17%)	0.767037824	-0.115837739 Hartree
28	BD(2)O7(C5) 7s(1.40%)p70.17(98.25%)d0.25(0.35%)	1.430040956	-0.251475084 Hartree
29	BD(1)C10(N11) 10s(24.32%)p3.11(75.57%)d0.00(0.11%)	0.829248328	-0.090701737 Hartree
30	BD(1)N11(C10) 11s(30.85%)p2.24(69.08%)d0.00(0.06%)	1.169596900	-0.273200406 Hartree
31	BD(1)C10(H14) 10s(23.30%)p3.29(76.63%)d0.00(0.07%)	1.229929483	-0.149791668 Hartree
32	BD(1)H14(C10) 14s(100.00%)	0.753368761	0.067657752 Hartree
33	BD(1)C10(H15) 10s(24.37%)p3.10(75.56%)d0.00(0.07%)	1.230373300	-0.153267344 Hartree
34	BD(1)H15(C10) 15s(100.00%)	0.777226184	0.062942864 Hartree
35	BD(1)N11(H12) 11s(23.83%)p3.19(76.08%)d0.00(0.10%)	1.377762077	-0.283047833 Hartree
36	BD(1)H12(N11) 12s(100.00%)	0.620425822	0.127246169 Hartree
37	BD(1)N11(H13) 11s(24.03%)p3.16(75.88%)d0.00(0.09%)	1.377800107	-0.282703286 Hartree
38	BD(1)H13(N11) 13s(100.00%)	0.616705812	0.128958971 Hartree
39	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999067281	-10.141351192 Hartree
40	CR(1)C2 s(100.00%)p0.00(0.00%)	1.998953202	-10.067040084 Hartree
41	CR(1)C3 s(100.00%)p0.00(0.00%)	1.998861393	-10.070483819 Hartree
42	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999073726	-10.087152078 Hartree
43	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999473655	-10.203685059 Hartree
44	CR(1)O6 s(100.00%)	1.999799094	-18.970756227 Hartree
45	CR(1)O7 s(100.00%)p0.00(0.00%)	1.999777973	-18.869469489 Hartree
46	CR(1)C10 s(100.00%)p0.00(0.00%)	1.999205550	-10.100899043 Hartree
47	CR(1)N11 s(100.00%)p0.00(0.00%)	1.999673617	-14.179681462 Hartree
48	LP(1)O6 s(49.10%)p1.04(50.86%)d0.00(0.04%)	1.981614958	-0.636577069 Hartree
49	LP(2)O6 s(0.10%)p99.99(99.76%)d1.45(0.14%)	1.785627359	-0.309135405 Hartree
50	LP(1)O7 s(56.27%)p0.78(43.67%)d0.00(0.06%)	1.975189401	-0.674468522 Hartree
51	LP(2)O7 s(0.02%)p99.99(99.69%)d15.61(0.29%)	1.807323411	-0.252706613 Hartree
52	LP(1)N11 s(21.24%)p3.70(78.68%)d0.00(0.08%)	1.960153769	-0.313767318 Hartree
53	RY*(1)C1 s(3.51%)p24.62(86.38%)d2.88(10.11%)	0.004863771	0.744806960 Hartree
54	RY*(2)C1 s(11.28%)p6.76(76.23%)d1.11(12.49%)	0.002835606	1.048548675 Hartree
55	RY*(3)C1 s(16.03%)p0.99(15.93%)d4.24(68.03%)	0.001969523	1.682198805 Hartree
56	RY*(4)C1 s(5.67%)p7.01(39.70%)d9.64(54.63%)	0.001454413	1.605412591 Hartree
57	RY*(5)C1 s(1.26%)p4.64(5.84%)d73.82(92.90%)	0.001031776	1.998323626 Hartree
58	RY*(6)C1 s(44.20%)p0.86(38.22%)d0.40(17.58%)	0.000504881	1.299239724 Hartree
59	RY*(7)C1 s(9.39%)p1.77(16.57%)d7.89(74.04%)	0.000342634	1.903993131 Hartree
60	RY*(8)C1 s(9.10%)p1.84(16.76%)d8.15(74.14%)	0.000133344	2.000822916 Hartree
61	RY*(9)C1 s(2.23%)p1.28(2.85%)d42.60(94.92%)	0.000059005	2.175826853 Hartree
62	RY*(10)C1 s(97.52%)p0.02(1.78%)d0.01(0.69%)	0.000016402	4.216214745 Hartree
63	RY*(1)C2 s(0.03%)p99.99(95.42%)d99.99(4.54%)	0.004820955	0.969235302 Hartree
64	RY*(2)C2 s(13.20%)p6.05(79.78%)d0.53(7.02%)	0.004354840	0.978722046 Hartree
65	RY*(3)C2 s(21.86%)p2.66(58.11%)d0.92(20.03%)	0.002659690	1.132109705 Hartree
66	RY*(4)C2 s(39.91%)p1.21(48.47%)d0.29(11.62%)	0.001347877	1.090503483 Hartree
67	RY*(5)C2 s(25.42%)p0.05(1.25%)d2.88(73.33%)	0.000411573	2.027472283 Hartree
68	RY*(6)C2 s(0.21%)p47.53(10.18%)d99.99(89.60%)	0.000308863	1.859503378 Hartree
69	RY*(7)C2 s(0.26%)p16.34(4.29%)d99.99(95.45%)	0.000132908	2.163189503 Hartree
70	RY*(8)C2 s(1.26%)p1.05(1.32%)d77.43(97.42%)	0.000066187	2.187972596 Hartree
71	RY*(9)C2 s(97.91%)p0.01(0.67%)d0.01(1.42%)	0.000028566	4.185852507 Hartree
72	RY*(10)C2 s(0.03%)p23.09(0.64%)d99.99(99.34%)	0.000027390	2.265206210 Hartree
73	RY*(1)C3 s(6.22%)p11.15(69.30%)d3.94(24.48%)	0.003186592	1.430008626 Hartree
74	RY*(2)C3 s(7.52%)p11.79(88.63%)d0.51(3.85%)	0.002051224	0.707810442 Hartree
75	RY*(3)C3 s(9.55%)p8.38(80.03%)d1.09(10.43%)	0.001592540	0.777858477 Hartree
76	RY*(4)C3 s(26.60%)p1.71(45.60%)d1.04(27.80%)	0.000405201	1.289395485 Hartree
77	RY*(5)C3 s(39.89%)p0.13(5.22%)d1.38(54.89%)	0.000165268	1.719282447 Hartree
78	RY*(6)C3 s(11.21%)p0.64(7.16%)d7.28(81.63%)	0.000059067	1.829601716 Hartree
79	RY*(7)C3 s(1.78%)p0.42(0.74%)d54.71(97.48%)	0.000037772	2.079833501 Hartree
80	RY*(8)C3 s(94.61%)p0.02(2.17%)d0.03(3.22%)	0.000006797	4.053816922 Hartree
81	RY*(9)C3 s(2.59%)p0.34(0.88%)d37.25(96.53%)	0.000014836	2.155064686 Hartree
82	RY*(10)C3 s(0.19%)p1.94(0.36%)d99.99(99.45%)	0.000014673	2.242068990 Hartree
83	RY*(1)C4 s(6.45%)p12.38(79.86%)d2.12(13.68%)	0.002726492	1.029270560 Hartree
84	RY*(2)C4 s(0.38%)p99.99(88.15%)d29.80(11.47%)	0.001555264	0.792332850 Hartree
85	RY*(3)C4 s(2.77%)p0.81(2.25%)d34.28(94.98%)	0.000899525	2.098928258 Hartree
86	RY*(4)C4 s(5.03%)p16.29(81.96%)d2.59(13.01%)	0.000800251	1.030315240 Hartree
87	RY*(5)C4 s(13.30%)p1.49(19.80%)d5.03(66.89%)	0.000399749	1.723786920 Hartree
88	RY*(6)C4 s(62.66%)p0.21(13.18%)d0.39(24.16%)	0.000338113	1.348687108 Hartree
89	RY*(7)C4 s(6.42%)p1.42(9.10%)d13.15(84.48%)	0.000207035	2.089542653 Hartree
90	RY*(8)C4 s(4.80%)p0.39(1.88%)d19.43(93.31%)	0.000144285	2.228479567 Hartree
91	RY*(9)C4 s(96.52%)p0.01(1.37%)d0.02(2.11%)	0.000016227	4.293355226 Hartree
92	RY*(10)C4 s(1.91%)p1.28(2.45%)d50.14(95.64%)	0.000017579	2.200249765 Hartree
93	RY*(1)C5 s(23.10%)p3.31(76.43%)d0.02(0.47%)	0.019365292	0.706708954 Hartree
94	RY*(2)C5 s(5.25%)p12.93(67.91%)d5.11(26.83%)	0.011125682	1.190965103 Hartree
95	RY*(3)C5 s(39.55%)p0.47(18.58%)d1.06(41.87%)	0.004336851	1.661931701 Hartree
96	RY*(4)C5 s(2.83%)p0.55(1.56%)d33.75(95.61%)	0.003338436	2.182248242 Hartree
97	RY*(5)C5 s(3.22%)p17.75(57.24%)d12.26(39.54%)	0.002220132	1.437089373 Hartree
98	RY*(6)C5 s(5.35%)p9.26(49.55%)d8.42(45.10%)	0.001870999	1.617386171 Hartree
99	RY*(7)C5 s(30.59%)p0.25(7.69%)d2.02(61.71%)	0.000430671	1.863751127 Hartree
100	RY*(8)C5 s(39.50%)p0.30(12.02%)d1.23(48.48%)	0.000171532	2.943394373 Hartree
101	RY*(9)C5 s(37.21%)p0.22(8.21%)d1.47(54.58%)	0.000147617	2.598816472 Hartree
102	RY*(10)C5 s(13.30%)p0.12(1.53%)d6.40(85.16%)	0.000009660	2.290864440 Hartree
103	RY*(1)O6 s(9.47%)p9.23(87.46%)d0.32(3.07%)	0.001931451	1.232332220 Hartree
104	RY*(2)O6 s(72.81%)p0.17(12.59%)d0.20(14.60%)	0.001077560	1.760960958 Hartree
105	RY*(3)O6 s(12.50%)p4.51(56.41%)d2.49(31.09%)	0.000991066	1.497228051 Hartree
106	RY*(4)O6 s(0.79%)p99.99(92.31%)d8.68(6.90%)	0.000342765	1.378692291 Hartree
107	RY*(5)O6 s(1.50%)p5.28(7.94%)d60.21(90.55%)	0.000118982	2.008460606 Hartree
108	RY*(6)O6 s(83.21%)p0.04(3.02%)d0.17(13.77%)	0.000074913	3.839885858 Hartree
109	RY*(7)O6 s(8.39%)p2.26(18.97%)d8.65(72.64%)	0.000059182	1.932716966 Hartree
110	RY*(8)O6 s(5.37%)p1.58(8.50%)d16.02(86.12%)	0.000024243	2.116948009 Hartree
111	RY*(9)O6 s(4.17%)p1.10(4.61%)d21.86(91.22%)	0.000017391	2.200227554 Hartree
112	RY*(10)O6 s(1.79%)p4.78(8.55%)d50.12(89.66%)	0.000009404	2.298935508 Hartree
113	RY*(1)O7 s(39.89%)p1.49(59.44%)d0.02(0.67%)	0.001725778	1.738104497 Hartree
114	RY*(2)O7 s(42.97%)p1.29(55.41%)d0.04(1.62%)	0.001277695	1.758739982 Hartree
115	RY*(3)O7 s(0.85%)p99.99(94.78%)d5.15(4.38%)	0.000798152	1.135560631 Hartree
116	RY*(4)O7 s(21.62%)p0.10(2.14%)d3.53(76.24%)	0.000248381	2.664543392 Hartree
117	RY*(5)O7 s(24.52%)p2.91(71.30%)d0.17(4.18%)	0.000078620	1.026418481 Hartree
118	RY*(6)O7 s(6.14%)p0.67(4.14%)d14.60(89.72%)	0.000015037	2.022038596 Hartree
119	RY*(7)O7 s(46.65%)p0.13(6.05%)d1.01(47.30%)	0.000010176	2.987487662 Hartree
120	RY*(8)O7 s(9.86%)p0.35(3.43%)d8.79(86.70%)	0.000008150	2.012218383 Hartree
121	RY*(9)O7 s(7.32%)p0.05(0.33%)d12.62(92.35%)	0.000004101	1.983204692 Hartree
122	RY*(10)O7 s(0.21%)p19.19(4.03%)d99.99(95.76%)	0.000013270	1.831872310 Hartree
123	RY*(1)H8 s(100.00%)	0.001186016	0.564772633 Hartree
124	RY*(1)H9 s(100.00%)	0.000891305	0.524127658 Hartree
125	RY*(1)C10 s(0.71%)p99.99(93.25%)d8.56(6.05%)	0.002969223	0.887370753 Hartree
126	RY*(2)C10 s(29.34%)p0.44(13.03%)d1.96(57.63%)	0.001947483	1.688640791 Hartree
127	RY*(3)C10 s(1.80%)p35.45(63.77%)d19.14(34.43%)	0.001546720	1.205959443 Hartree
128	RY*(4)C10 s(5.03%)p12.70(63.82%)d6.20(31.15%)	0.000684006	1.113201261 Hartree
129	RY*(5)C10 s(11.14%)p0.72(8.08%)d7.25(80.78%)	0.000502531	1.717132590 Hartree
130	RY*(6)C10 s(44.27%)p0.49(21.79%)d0.77(33.94%)	0.000144129	1.436700276 Hartree
131	RY*(7)C10 s(9.56%)p0.51(4.84%)d8.96(85.60%)	0.000086412	2.308389327 Hartree
132	RY*(8)C10 s(8.18%)p3.26(26.70%)d7.96(65.12%)	0.000032239	1.717594877 Hartree
133	RY*(9)C10 s(83.91%)p0.03(2.73%)d0.16(13.36%)	0.000004238	3.863406335 Hartree
134	RY*(10)C10 s(5.96%)p0.41(2.41%)d15.38(91.63%)	0.000003768	2.081256736 Hartree
135	RY*(1)N11 s(7.37%)p11.69(86.24%)d0.87(6.39%)	0.002556535	0.883741908 Hartree
136	RY*(2)N11 s(0.69%)p99.99(79.03%)d29.43(20.28%)	0.001254907	1.235883939 Hartree
137	RY*(3)N11 s(46.38%)p1.06(49.35%)d0.09(4.27%)	0.000176943	1.164168176 Hartree
138	RY*(4)N11 s(37.84%)p1.45(54.94%)d0.19(7.23%)	0.000094170	1.033809406 Hartree
139	RY*(5)N11 s(2.72%)p3.59(9.76%)d32.15(87.51%)	0.000029778	1.880248273 Hartree
140	RY*(6)N11 s(0.77%)p2.33(1.79%)d99.99(97.44%)	0.000006655	2.213046185 Hartree
141	RY*(7)N11 s(0.15%)p31.31(4.83%)d99.99(95.02%)	0.000003775	2.017144519 Hartree
142	RY*(8)N11 s(7.58%)p1.26(9.57%)d10.92(82.85%)	0.000004559	1.987037552 Hartree
143	RY*(9)N11 s(96.35%)p0.01(1.28%)d0.02(2.37%)	0.000002449	3.649155482 Hartree
144	RY*(10)N11 s(0.20%)p17.65(3.49%)d99.99(96.32%)	0.000006232	1.994636158 Hartree
145	RY*(1)H12 s(100.00%)	0.001713297	0.605870251 Hartree
146	RY*(1)H13 s(100.00%)	0.001283542	0.587721642 Hartree
147	RY*(1)H14 s(100.00%)	0.001450946	0.627097672 Hartree
148	RY*(1)H15 s(100.00%)	0.002465729	0.633322048 Hartree
149	RY*(1)H16 s(100.00%)	0.001372393	0.537819104 Hartree

Natural Bond Orbitals

Display Range		- / 149
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	4687, 4688	1.972536432	-0.609597296 Hartree
2	BD(1)C1-C4	4689, 4690	1.957738295	-0.563396750 Hartree
3	BD(1)C1-O6	4691, 4692	1.977357588	-0.741255626 Hartree
4	BD(1)C1-H16	4693, 4694	1.987288386	-0.557760900 Hartree
5	BD(1)C2-C3	4695, 4696	1.980880945	-0.720613008 Hartree
6	BD(2)C2-C3	4697, 4698	1.905340135	-0.277287382 Hartree
7	BD(1)C2-C10	4699, 4700	1.986697833	-0.660635706 Hartree
8	BD(1)C3-C4	4701, 4702	1.961108246	-0.591910554 Hartree
9	BD(1)C3-H9	4703, 4704	1.991972529	-0.555234980 Hartree
10	BD(1)C4-C5	4705, 4706	1.975955828	-0.617708982 Hartree
11	BD(1)C4-H8	4707, 4708	1.981001814	-0.545497186 Hartree
12	BD(1)C5-O6	4709, 4710	1.991534678	-0.848498476 Hartree
13	BD(1)C5-O7	4711, 4712	1.998014747	-1.090070021 Hartree
14	BD(2)C5-O7	4713, 4714	1.993287569	-0.406110571 Hartree
15	BD(1)C10-N11	4715, 4716	1.991927627	-0.713227571 Hartree
16	BD(1)C10-H14	4717, 4718	1.965748641	-0.510574180 Hartree
17	BD(1)C10-H15	4719, 4720	1.975549060	-0.510517166 Hartree
18	BD(1)N11-H12	4721, 4722	1.990734059	-0.613909276 Hartree
19	BD(1)N11-H13	4723, 4724	1.989826404	-0.615222135 Hartree
20	CR(1)C1	4725	1.999067281	-10.141351192 Hartree
21	CR(1)C2	4726	1.998953202	-10.067040084 Hartree
22	CR(1)C3	4727	1.998861393	-10.070483819 Hartree
23	CR(1)C4	4728	1.999073726	-10.087152078 Hartree
24	CR(1)C5	4729	1.999473655	-10.203685059 Hartree
25	CR(1)O6	4730	1.999799094	-18.970756227 Hartree
26	CR(1)O7	4731	1.999777972	-18.869469479 Hartree
27	CR(1)C10	4732	1.999205550	-10.100899043 Hartree
28	CR(1)N11	4733	1.999673617	-14.179681462 Hartree
29	LP(1)O6	4734	1.981614957	-0.636577069 Hartree
30	LP(2)O6	4735	1.785627359	-0.309135405 Hartree
31	LP(1)O7	4736	1.975189399	-0.674468521 Hartree
32	LP(2)O7	4737	1.807323411	-0.252706613 Hartree
33	LP(1)N11	4738	1.960153768	-0.313767318 Hartree
34	RY*(1)C1	4739	0.004863771	0.744806960 Hartree
35	RY*(2)C1	4740	0.002835606	1.048548675 Hartree
36	RY*(3)C1	4741	0.001969523	1.682198805 Hartree
37	RY*(4)C1	4742	0.001454413	1.605412591 Hartree
38	RY*(5)C1	4743	0.001031776	1.998323626 Hartree
39	RY*(6)C1	4744	0.000504881	1.299239724 Hartree
40	RY*(7)C1	4745	0.000342634	1.903993131 Hartree
41	RY*(8)C1	4746	0.000133344	2.000822916 Hartree
42	RY*(9)C1	4747	0.000059005	2.175826853 Hartree
43	RY*(10)C1	4748	0.000016402	4.216214745 Hartree
44	RY*(1)C2	4749	0.004820955	0.969235302 Hartree
45	RY*(2)C2	4750	0.004354840	0.978722046 Hartree
46	RY*(3)C2	4751	0.002659690	1.132109705 Hartree
47	RY*(4)C2	4752	0.001347877	1.090503483 Hartree
48	RY*(5)C2	4753	0.000411573	2.027472283 Hartree
49	RY*(6)C2	4754	0.000308863	1.859503378 Hartree
50	RY*(7)C2	4755	0.000132908	2.163189503 Hartree
51	RY*(8)C2	4756	0.000066187	2.187972596 Hartree
52	RY*(9)C2	4757	0.000028566	4.185852507 Hartree
53	RY*(10)C2	4758	0.000027390	2.265206210 Hartree
54	RY*(1)C3	4759	0.003186592	1.430008626 Hartree
55	RY*(2)C3	4760	0.002051224	0.707810442 Hartree
56	RY*(3)C3	4761	0.001592540	0.777858477 Hartree
57	RY*(4)C3	4762	0.000405201	1.289395485 Hartree
58	RY*(5)C3	4763	0.000165268	1.719282447 Hartree
59	RY*(6)C3	4764	0.000059067	1.829601716 Hartree
60	RY*(7)C3	4765	0.000037772	2.079833501 Hartree
61	RY*(8)C3	4766	0.000006797	4.053816922 Hartree
62	RY*(9)C3	4767	0.000014836	2.155064686 Hartree
63	RY*(10)C3	4768	0.000014673	2.242068990 Hartree
64	RY*(1)C4	4769	0.002726492	1.029270560 Hartree
65	RY*(2)C4	4770	0.001555264	0.792332850 Hartree
66	RY*(3)C4	4771	0.000899525	2.098928258 Hartree
67	RY*(4)C4	4772	0.000800251	1.030315240 Hartree
68	RY*(5)C4	4773	0.000399749	1.723786920 Hartree
69	RY*(6)C4	4774	0.000338113	1.348687108 Hartree
70	RY*(7)C4	4775	0.000207035	2.089542653 Hartree
71	RY*(8)C4	4776	0.000144285	2.228479567 Hartree
72	RY*(9)C4	4777	0.000016227	4.293355226 Hartree
73	RY*(10)C4	4778	0.000017579	2.200249765 Hartree
74	RY*(1)C5	4779	0.019365292	0.706708954 Hartree
75	RY*(2)C5	4780	0.011125682	1.190965103 Hartree
76	RY*(3)C5	4781	0.004336851	1.661931701 Hartree
77	RY*(4)C5	4782	0.003338436	2.182248242 Hartree
78	RY*(5)C5	4783	0.002220132	1.437089373 Hartree
79	RY*(6)C5	4784	0.001870999	1.617386171 Hartree
80	RY*(7)C5	4785	0.000430671	1.863751127 Hartree
81	RY*(8)C5	4786	0.000171532	2.943394373 Hartree
82	RY*(9)C5	4787	0.000147617	2.598816472 Hartree
83	RY*(10)C5	4788	0.000009660	2.290864440 Hartree
84	RY*(1)O6	4789	0.001931451	1.232332220 Hartree
85	RY*(2)O6	4790	0.001077560	1.760960958 Hartree
86	RY*(3)O6	4791	0.000991066	1.497228051 Hartree
87	RY*(4)O6	4792	0.000342765	1.378692291 Hartree
88	RY*(5)O6	4793	0.000118982	2.008460606 Hartree
89	RY*(6)O6	4794	0.000074913	3.839885858 Hartree
90	RY*(7)O6	4795	0.000059182	1.932716966 Hartree
91	RY*(8)O6	4796	0.000024243	2.116948009 Hartree
92	RY*(9)O6	4797	0.000017391	2.200227554 Hartree
93	RY*(10)O6	4798	0.000009404	2.298935508 Hartree
94	RY*(1)O7	4799	0.001725778	1.738104497 Hartree
95	RY*(2)O7	4800	0.001277695	1.758739982 Hartree
96	RY*(3)O7	4801	0.000798152	1.135560631 Hartree
97	RY*(4)O7	4802	0.000248381	2.664543392 Hartree
98	RY*(5)O7	4803	0.000078620	1.026418481 Hartree
99	RY*(6)O7	4804	0.000015037	2.022038596 Hartree
100	RY*(7)O7	4805	0.000010176	2.987487662 Hartree
101	RY*(8)O7	4806	0.000008150	2.012218383 Hartree
102	RY*(9)O7	4807	0.000004101	1.983204692 Hartree
103	RY*(10)O7	4808	0.000013270	1.831872310 Hartree
104	RY*(1)H8	4809	0.001186016	0.564772633 Hartree
105	RY*(1)H9	4810	0.000891305	0.524127658 Hartree
106	RY*(1)C10	4811	0.002969223	0.887370753 Hartree
107	RY*(2)C10	4812	0.001947483	1.688640791 Hartree
108	RY*(3)C10	4813	0.001546720	1.205959443 Hartree
109	RY*(4)C10	4814	0.000684006	1.113201261 Hartree
110	RY*(5)C10	4815	0.000502531	1.717132590 Hartree
111	RY*(6)C10	4816	0.000144129	1.436700276 Hartree
112	RY*(7)C10	4817	0.000086412	2.308389327 Hartree
113	RY*(8)C10	4818	0.000032239	1.717594877 Hartree
114	RY*(9)C10	4819	0.000004238	3.863406335 Hartree
115	RY*(10)C10	4820	0.000003768	2.081256736 Hartree
116	RY*(1)N11	4821	0.002556535	0.883741908 Hartree
117	RY*(2)N11	4822	0.001254907	1.235883939 Hartree
118	RY*(3)N11	4823	0.000176943	1.164168176 Hartree
119	RY*(4)N11	4824	0.000094170	1.033809406 Hartree
120	RY*(5)N11	4825	0.000029778	1.880248273 Hartree
121	RY*(6)N11	4826	0.000006655	2.213046185 Hartree
122	RY*(7)N11	4827	0.000003775	2.017144519 Hartree
123	RY*(8)N11	4828	0.000004559	1.987037552 Hartree
124	RY*(9)N11	4829	0.000002449	3.649155482 Hartree
125	RY*(10)N11	4830	0.000006232	1.994636158 Hartree
126	RY*(1)H12	4831	0.001713297	0.605870251 Hartree
127	RY*(1)H13	4832	0.001283542	0.587721642 Hartree
128	RY*(1)H14	4833	0.001450946	0.627097672 Hartree
129	RY*(1)H15	4834	0.002465729	0.633322048 Hartree
130	RY*(1)H16	4835	0.001372393	0.537819104 Hartree
131	BD*(1)C1-C2		0.028421222	0.381373511 Hartree
132	BD*(1)C1-C4		0.008940648	0.315395020 Hartree
133	BD*(1)C1-O6		0.050790579	0.214486957 Hartree
134	BD*(1)C1-H16		0.026843455	0.464410576 Hartree
135	BD*(1)C2-C3		0.012644261	0.627800623 Hartree
136	BD*(2)C2-C3		0.070209872	0.040659370 Hartree
137	BD*(1)C2-C10		0.037944742	0.428691197 Hartree
138	BD*(1)C3-C4		0.010542641	0.367873184 Hartree
139	BD*(1)C3-H9		0.022340320	0.472646852 Hartree
140	BD*(1)C4-C5		0.093335174	0.337718433 Hartree
141	BD*(1)C4-H8		0.022859030	0.460697435 Hartree
142	BD*(1)C5-O6		0.117272690	0.329986601 Hartree
143	BD*(1)C5-O7		0.030846107	0.618439987 Hartree
144	BD*(2)C5-O7		0.203791210	0.038797748 Hartree
145	BD*(1)C10-N11		0.006917600	0.349325428 Hartree
146	BD*(1)C10-H14		0.017549603	0.428440264 Hartree
147	BD*(1)C10-H15		0.032050424	0.420192686 Hartree
148	BD*(1)N11-H12		0.007453840	0.458107611 Hartree
149	BD*(1)N11-H13		0.004679514	0.461477821 Hartree

Quote

WE MIGHT AS WELL ATTEMPT TO INTRODUCE A NEW PLANET INTO THE SOLAR SYSTEM, OR TO ANNIHILATE ONE ALREADYIN EXISTENCE, AS TO CREATE OR DESTROY A PARTICLE OF HYDROGEN. ALL THE CHANGES WE CAN PRODUCE CONSIST IN SEPARATING PARTICLES THAT ARE IN A STATE OF ... COMBINATION, AND JOINING THOSE THAT WERE PREVIOUSLY AT A DISTANCE. -- JOHN DALTON, 1810