WebMO Job Summary

117596: C7H8O anisole, Natural Bond Orbitals - Gaussian

Calculated Quantities

Route

#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity

Stoichiometry

C₇H₈O

Symmetry

Basis

6-31G(d)

RB3LYP Energy

-346.771316426 Hartree

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	5.0357213	0.16797358191
b	1.5601561	0.05204120579
c	1.2002479	0.04003596048

Dipole Moment

1.3095 Debye

Partial Charges

Atom	Symbol	Charge
1	C	-0.214081
2	O	-0.506621
3	C	0.373928
4	C	-0.195951
5	C	-0.136747
6	C	-0.133689
7	C	-0.133029
8	C	-0.171533
9	H	0.136149
10	H	0.129166
11	H	0.124419
12	H	0.128094
13	H	0.129176
14	H	0.168653
15	H	0.151033
16	H	0.151033

Molecular Orbitals

Display Range		- / 136
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.17469 Hartree
2	-	2	-10.24327 Hartree
3	-	2	-10.23953 Hartree
4	-	2	-10.18755 Hartree
5	-	2	-10.18626 Hartree
6	-	2	-10.18413 Hartree
7	-	2	-10.18002 Hartree
8	-	2	-10.17898 Hartree
9	-	2	-1.06039 Hartree
10	-	2	-0.84360 Hartree
11	-	2	-0.75151 Hartree
12	-	2	-0.73981 Hartree
13	-	2	-0.69125 Hartree
14	-	2	-0.60415 Hartree
15	-	2	-0.58555 Hartree
16	-	2	-0.53164 Hartree
17	-	2	-0.48103 Hartree
18	-	2	-0.47292 Hartree
19	-	2	-0.46590 Hartree
20	-	2	-0.44241 Hartree
21	-	2	-0.41857 Hartree
22	-	2	-0.40877 Hartree
23	-	2	-0.37241 Hartree
24	-	2	-0.36240 Hartree
25	-	2	-0.35278 Hartree
26	-	2	-0.32222 Hartree
27	-	2	-0.31490 Hartree
28	-	2	-0.24605 Hartree
29	-	2	-0.21515 Hartree
30	-	0	0.00402 Hartree
31	-	0	0.01799 Hartree
32	-	0	0.09142 Hartree
33	-	0	0.10823 Hartree
34	-	0	0.13253 Hartree
35	-	0	0.14874 Hartree
36	-	0	0.15681 Hartree
37	-	0	0.16643 Hartree
38	-	0	0.16895 Hartree
39	-	0	0.17364 Hartree
40	-	0	0.19110 Hartree
41	-	0	0.20215 Hartree
42	-	0	0.25698 Hartree
43	-	0	0.30471 Hartree
44	-	0	0.30851 Hartree
45	-	0	0.34389 Hartree
46	-	0	0.36204 Hartree
47	-	0	0.46885 Hartree
48	-	0	0.50518 Hartree
49	-	0	0.52364 Hartree
50	-	0	0.52416 Hartree
51	-	0	0.55499 Hartree
52	-	0	0.55567 Hartree
53	-	0	0.58107 Hartree
54	-	0	0.59661 Hartree
55	-	0	0.60392 Hartree
56	-	0	0.60956 Hartree
57	-	0	0.61830 Hartree
58	-	0	0.61897 Hartree
59	-	0	0.62392 Hartree
60	-	0	0.64118 Hartree
61	-	0	0.66933 Hartree
62	-	0	0.68577 Hartree
63	-	0	0.74538 Hartree
64	-	0	0.76023 Hartree
65	-	0	0.83654 Hartree
66	-	0	0.84315 Hartree
67	-	0	0.84732 Hartree
68	-	0	0.85267 Hartree
69	-	0	0.85887 Hartree
70	-	0	0.87021 Hartree
71	-	0	0.91324 Hartree
72	-	0	0.92227 Hartree
73	-	0	0.93970 Hartree
74	-	0	0.94966 Hartree
75	-	0	0.96951 Hartree
76	-	0	1.02787 Hartree
77	-	0	1.04863 Hartree
78	-	0	1.04968 Hartree
79	-	0	1.09978 Hartree
80	-	0	1.10849 Hartree
81	-	0	1.17742 Hartree
82	-	0	1.20841 Hartree
83	-	0	1.25603 Hartree
84	-	0	1.29193 Hartree
85	-	0	1.32720 Hartree
86	-	0	1.36877 Hartree
87	-	0	1.42596 Hartree
88	-	0	1.44497 Hartree
89	-	0	1.45899 Hartree
90	-	0	1.46138 Hartree
91	-	0	1.49601 Hartree
92	-	0	1.51725 Hartree
93	-	0	1.52865 Hartree
94	-	0	1.68785 Hartree
95	-	0	1.76690 Hartree
96	-	0	1.82185 Hartree
97	-	0	1.83207 Hartree
98	-	0	1.87668 Hartree
99	-	0	1.89769 Hartree
100	-	0	1.96182 Hartree
101	-	0	1.96994 Hartree
102	-	0	1.98113 Hartree
103	-	0	2.01799 Hartree
104	-	0	2.07084 Hartree
105	-	0	2.08886 Hartree
106	-	0	2.10339 Hartree
107	-	0	2.14162 Hartree
108	-	0	2.15455 Hartree
109	-	0	2.15732 Hartree
110	-	0	2.23530 Hartree
111	-	0	2.24332 Hartree
112	-	0	2.27460 Hartree
113	-	0	2.31375 Hartree
114	-	0	2.35430 Hartree
115	-	0	2.37008 Hartree
116	-	0	2.51774 Hartree
117	-	0	2.54602 Hartree
118	-	0	2.59447 Hartree
119	-	0	2.62632 Hartree
120	-	0	2.66517 Hartree
121	-	0	2.67283 Hartree
122	-	0	2.73233 Hartree
123	-	0	2.74646 Hartree
124	-	0	2.78763 Hartree
125	-	0	2.88889 Hartree
126	-	0	2.98865 Hartree
127	-	0	3.17218 Hartree
128	-	0	3.42688 Hartree
129	-	0	4.05273 Hartree
130	-	0	4.09513 Hartree
131	-	0	4.12021 Hartree
132	-	0	4.20317 Hartree
133	-	0	4.30699 Hartree
134	-	0	4.34484 Hartree
135	-	0	4.44013 Hartree
136	-	0	4.74296 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.31566
2	O	-0.52391
3	C	0.31825
4	C	-0.32223
5	C	-0.21669
6	C	-0.26455
7	C	-0.22187
8	C	-0.27430
9	H	0.24527
10	H	0.23673
11	H	0.23541
12	H	0.23549
13	H	0.23668
14	H	0.22799
15	H	0.20170
16	H	0.20170

Natural Atomic Orbitals

Display Range		- / 136
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999433467	-10.129947988 Hartree
2	C1 Val(2s)	1.098196285	-0.277874424 Hartree
3	C1 Ryd(3s)	0.001395857	1.151804503 Hartree
4	C1 Ryd(4s)	0.000027577	4.209575889 Hartree
5	C1 Val(2p)	0.775828105	-0.065726642 Hartree
6	C1 Ryd(3p)	0.003015167	0.534095100 Hartree
7	C1 Val(2p)	1.204220097	-0.103606089 Hartree
8	C1 Ryd(3p)	0.002560137	0.774038986 Hartree
9	C1 Val(2p)	1.223832903	-0.099766887 Hartree
10	C1 Ryd(3p)	0.000244644	0.594030282 Hartree
11	C1 Ryd(3d)	0.001000317	1.965282639 Hartree
12	C1 Ryd(3d)	0.002056207	2.069285904 Hartree
13	C1 Ryd(3d)	0.000624649	1.872737098 Hartree
14	C1 Ryd(3d)	0.001975318	2.231819177 Hartree
15	C1 Ryd(3d)	0.001253086	2.091297574 Hartree
16	O2 Cor(1s)	1.999743900	-18.965637952 Hartree
17	O2 Val(2s)	1.589472269	-0.856481630 Hartree
18	O2 Ryd(3s)	0.000759007	2.286753882 Hartree
19	O2 Ryd(4s)	0.000041225	3.580466262 Hartree
20	O2 Val(2p)	1.532650724	-0.300731591 Hartree
21	O2 Ryd(3p)	0.001307269	1.433179294 Hartree
22	O2 Val(2p)	1.547063139	-0.307906941 Hartree
23	O2 Ryd(3p)	0.001788400	1.258858113 Hartree
24	O2 Val(2p)	1.840990218	-0.299709647 Hartree
25	O2 Ryd(3p)	0.002216782	1.067958672 Hartree
26	O2 Ryd(3d)	0.001524266	2.231664015 Hartree
27	O2 Ryd(3d)	0.000910894	1.910994453 Hartree
28	O2 Ryd(3d)	0.001342917	1.933389971 Hartree
29	O2 Ryd(3d)	0.002592398	2.552407774 Hartree
30	O2 Ryd(3d)	0.001507492	2.168118082 Hartree
31	C3 Cor(1s)	1.998789731	-10.106632829 Hartree
32	C3 Val(2s)	0.833101448	-0.131407599 Hartree
33	C3 Ryd(3s)	0.001277495	1.219473723 Hartree
34	C3 Ryd(4s)	0.000134136	3.964443003 Hartree
35	C3 Val(2p)	1.065856735	-0.044971336 Hartree
36	C3 Ryd(3p)	0.004736092	0.974237734 Hartree
37	C3 Val(2p)	0.781265462	-0.007141883 Hartree
38	C3 Ryd(3p)	0.008663207	0.978817022 Hartree
39	C3 Val(2p)	0.981329235	-0.104321546 Hartree
40	C3 Ryd(3p)	0.000586815	0.656841367 Hartree
41	C3 Ryd(3d)	0.001319425	2.485028200 Hartree
42	C3 Ryd(3d)	0.000720902	1.933057071 Hartree
43	C3 Ryd(3d)	0.001767215	2.000134236 Hartree
44	C3 Ryd(3d)	0.001674094	2.509726091 Hartree
45	C3 Ryd(3d)	0.000532748	2.353132251 Hartree
46	C4 Cor(1s)	1.999012582	-10.037074092 Hartree
47	C4 Val(2s)	0.958459039	-0.164889172 Hartree
48	C4 Ryd(3s)	0.000592555	1.213907012 Hartree
49	C4 Ryd(4s)	0.000069499	4.088425599 Hartree
50	C4 Val(2p)	1.195343964	-0.053739677 Hartree
51	C4 Ryd(3p)	0.003872531	1.131009370 Hartree
52	C4 Val(2p)	1.079923575	-0.042230982 Hartree
53	C4 Ryd(3p)	0.003713132	0.824894456 Hartree
54	C4 Val(2p)	1.076972159	-0.103672432 Hartree
55	C4 Ryd(3p)	0.000839354	0.638622148 Hartree
56	C4 Ryd(3d)	0.000918504	2.406344598 Hartree
57	C4 Ryd(3d)	0.000370776	1.811899669 Hartree
58	C4 Ryd(3d)	0.000489686	1.937065576 Hartree
59	C4 Ryd(3d)	0.000864792	2.394311810 Hartree
60	C4 Ryd(3d)	0.000786024	2.267224139 Hartree
61	C5 Cor(1s)	1.999107267	-10.040341316 Hartree
62	C5 Val(2s)	0.957894658	-0.161664969 Hartree
63	C5 Ryd(3s)	0.000657086	1.284112078 Hartree
64	C5 Ryd(4s)	0.000049432	3.999337022 Hartree
65	C5 Val(2p)	1.127281533	-0.037222520 Hartree
66	C5 Ryd(3p)	0.005056111	0.904073565 Hartree
67	C5 Val(2p)	1.127794766	-0.037328879 Hartree
68	C5 Ryd(3p)	0.004845384	0.936793923 Hartree
69	C5 Val(2p)	0.989928637	-0.094640933 Hartree
70	C5 Ryd(3p)	0.000558963	0.628684919 Hartree
71	C5 Ryd(3d)	0.001075963	2.370652625 Hartree
72	C5 Ryd(3d)	0.000496425	1.889641303 Hartree
73	C5 Ryd(3d)	0.000452661	1.871148209 Hartree
74	C5 Ryd(3d)	0.000755702	2.390828552 Hartree
75	C5 Ryd(3d)	0.000734877	2.254245769 Hartree
76	C6 Cor(1s)	1.999085785	-10.032392982 Hartree
77	C6 Val(2s)	0.958772203	-0.158560294 Hartree
78	C6 Ryd(3s)	0.000536757	1.304937807 Hartree
79	C6 Ryd(4s)	0.000042353	3.980970696 Hartree
80	C6 Val(2p)	1.074271475	-0.027515487 Hartree
81	C6 Ryd(3p)	0.004528827	0.740906570 Hartree
82	C6 Val(2p)	1.182532645	-0.042273396 Hartree
83	C6 Ryd(3p)	0.004852636	1.090518260 Hartree
84	C6 Val(2p)	1.035620876	-0.092604811 Hartree
85	C6 Ryd(3p)	0.000912678	0.632332865 Hartree
86	C6 Ryd(3d)	0.000877158	2.382565054 Hartree
87	C6 Ryd(3d)	0.000486144	1.941507292 Hartree
88	C6 Ryd(3d)	0.000352629	1.824032722 Hartree
89	C6 Ryd(3d)	0.000942143	2.373427355 Hartree
90	C6 Ryd(3d)	0.000739035	2.252484691 Hartree
91	C7 Cor(1s)	1.999101406	-10.039325369 Hartree
92	C7 Val(2s)	0.960452743	-0.161502456 Hartree
93	C7 Ryd(3s)	0.000541709	1.302040365 Hartree
94	C7 Ryd(4s)	0.000051658	3.978641322 Hartree
95	C7 Val(2p)	1.192431257	-0.045963449 Hartree
96	C7 Ryd(3p)	0.005167984	1.126403355 Hartree
97	C7 Val(2p)	1.066472804	-0.026996775 Hartree
98	C7 Ryd(3p)	0.004400338	0.718358429 Hartree
99	C7 Val(2p)	0.989192191	-0.093694996 Hartree
100	C7 Ryd(3p)	0.000501141	0.629555775 Hartree
101	C7 Ryd(3d)	0.000799912	2.385915514 Hartree
102	C7 Ryd(3d)	0.000333049	1.808101939 Hartree
103	C7 Ryd(3d)	0.000642742	1.952689441 Hartree
104	C7 Ryd(3d)	0.001036510	2.373857027 Hartree
105	C7 Ryd(3d)	0.000742140	2.253287874 Hartree
106	C8 Cor(1s)	1.999023951	-10.032579470 Hartree
107	C8 Val(2s)	0.961625536	-0.161466264 Hartree
108	C8 Ryd(3s)	0.000780327	1.240738238 Hartree
109	C8 Ryd(4s)	0.000061144	4.068710637 Hartree
110	C8 Val(2p)	1.109461047	-0.040442454 Hartree
111	C8 Ryd(3p)	0.004462205	0.890407718 Hartree
112	C8 Val(2p)	1.150444349	-0.039992628 Hartree
113	C8 Ryd(3p)	0.005091580	0.993774122 Hartree
114	C8 Val(2p)	1.039179319	-0.095820437 Hartree
115	C8 Ryd(3p)	0.000786790	0.634269695 Hartree
116	C8 Ryd(3d)	0.000902025	2.382443752 Hartree
117	C8 Ryd(3d)	0.000425781	1.890022371 Hartree
118	C8 Ryd(3d)	0.000448284	1.871728378 Hartree
119	C8 Ryd(3d)	0.000852360	2.391286421 Hartree
120	C8 Ryd(3d)	0.000759105	2.272488831 Hartree
121	H9 Val(1s)	0.753435920	0.104293591 Hartree
122	H9 Ryd(2s)	0.001289300	0.594815096 Hartree
123	H10 Val(1s)	0.762401479	0.101120348 Hartree
124	H10 Ryd(2s)	0.000867906	0.583579450 Hartree
125	H11 Val(1s)	0.763749772	0.102699647 Hartree
126	H11 Ryd(2s)	0.000839710	0.583353239 Hartree
127	H12 Val(1s)	0.763609960	0.098853556 Hartree
128	H12 Ryd(2s)	0.000899318	0.582542724 Hartree
129	H13 Val(1s)	0.762397310	0.091468133 Hartree
130	H13 Ryd(2s)	0.000923318	0.644864881 Hartree
131	H14 Val(1s)	0.771449867	0.078219248 Hartree
132	H14 Ryd(2s)	0.000557607	0.604421005 Hartree
133	H15 Val(1s)	0.796367035	0.054816812 Hartree
134	H15 Ryd(2s)	0.001936321	0.661434730 Hartree
135	H16 Val(1s)	0.796367035	0.054816812 Hartree
136	H16 Ryd(2s)	0.001936321	0.661434730 Hartree

Natural Hybrid Orbitals

Display Range		- / 136
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(O2) 1s(21.05%)p3.74(78.71%)d0.01(0.23%)	0.643351264	-0.063517085 Hartree
2	BD(1)O2(C1) 2s(28.34%)p2.52(71.53%)d0.00(0.13%)	1.357975498	-0.454424535 Hartree
3	BD(1)C1(H14) 1s(26.09%)p2.83(73.81%)d0.00(0.10%)	1.227346716	-0.144394467 Hartree
4	BD(1)H14(C1) 14s(100.00%)	0.771449273	0.078730554 Hartree
5	BD(1)C1(H15) 1s(26.46%)p2.78(73.44%)d0.00(0.10%)	1.219893999	-0.153044150 Hartree
6	BD(1)H15(C1) 15s(100.00%)	0.796348285	0.057613131 Hartree
7	BD(1)C1(H16) 1s(26.46%)p2.78(73.44%)d0.00(0.10%)	1.219893999	-0.153044150 Hartree
8	BD(1)H16(C1) 16s(100.00%)	0.796348285	0.057613131 Hartree
9	BD(1)O2(C3) 2s(33.12%)p2.02(66.74%)d0.00(0.14%)	1.353484224	-0.469754832 Hartree
10	BD(1)C3(O2) 3s(24.79%)p3.03(75.03%)d0.01(0.18%)	0.667827213	-0.037513601 Hartree
11	BD(1)C3(C4) 3s(38.24%)p1.61(61.71%)d0.00(0.05%)	1.006842966	-0.067234145 Hartree
12	BD(1)C4(C3) 4s(34.07%)p1.93(65.86%)d0.00(0.07%)	1.002337455	-0.060730235 Hartree
13	BD(2)C3(C4) 3s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.981320122	-0.104549315 Hartree
14	BD(2)C4(C3) 4s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.077400908	-0.103907560 Hartree
15	BD(1)C3(C8) 3s(36.78%)p1.72(63.17%)d0.00(0.05%)	1.010123583	-0.063469341 Hartree
16	BD(1)C8(C3) 8s(33.96%)p1.94(65.97%)d0.00(0.07%)	0.987390169	-0.052008393 Hartree
17	BD(1)C4(C5) 4s(35.95%)p1.78(63.99%)d0.00(0.06%)	1.005983611	-0.048603764 Hartree
18	BD(1)C5(C4) 5s(34.94%)p1.86(64.99%)d0.00(0.06%)	0.984813222	-0.042907392 Hartree
19	BD(1)C4(H13) 4s(29.90%)p2.34(70.03%)d0.00(0.07%)	1.229540752	-0.133721499 Hartree
20	BD(1)H13(C4) 13s(100.00%)	0.762396113	0.092164497 Hartree
21	BD(1)C5(C6) 5s(35.72%)p1.80(64.22%)d0.00(0.06%)	1.002156408	-0.045073729 Hartree
22	BD(1)C6(C5) 6s(35.13%)p1.84(64.81%)d0.00(0.06%)	0.994171852	-0.039730364 Hartree
23	BD(2)C5(C6) 5s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.990285553	-0.095190809 Hartree
24	BD(2)C6(C5) 6s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.036170182	-0.093475366 Hartree
25	BD(1)C5(H12) 5s(29.28%)p2.41(70.65%)d0.00(0.08%)	1.230813345	-0.128881004 Hartree
26	BD(1)H12(C5) 12s(100.00%)	0.763608579	0.099587533 Hartree
27	BD(1)C6(C7) 6s(34.87%)p1.87(65.07%)d0.00(0.06%)	0.995159915	-0.042552398 Hartree
28	BD(1)C7(C6) 7s(35.34%)p1.83(64.60%)d0.00(0.06%)	1.001177317	-0.046384277 Hartree
29	BD(1)C6(H11) 6s(29.94%)p2.34(69.99%)d0.00(0.07%)	1.231144111	-0.126300911 Hartree
30	BD(1)H11(C6) 11s(100.00%)	0.763748527	0.103395991 Hartree
31	BD(1)C7(C8) 7s(35.23%)p1.84(64.70%)d0.00(0.06%)	0.990960025	-0.040969045 Hartree
32	BD(1)C8(C7) 8s(36.06%)p1.77(63.88%)d0.00(0.06%)	1.000407136	-0.042262868 Hartree
33	BD(2)C7(C8) 7s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.989572306	-0.094197292 Hartree
34	BD(2)C8(C7) 8s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.039669098	-0.096210713 Hartree
35	BD(1)C7(H10) 7s(29.36%)p2.40(70.57%)d0.00(0.08%)	1.231986883	-0.128165161 Hartree
36	BD(1)H10(C7) 10s(100.00%)	0.762400087	0.101858041 Hartree
37	BD(1)C8(H9) 8s(29.92%)p2.34(70.01%)d0.00(0.07%)	1.238248535	-0.128756514 Hartree
38	BD(1)H9(C8) 9s(100.00%)	0.753433085	0.105360301 Hartree
39	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999429771	-10.129823471 Hartree
40	CR(1)O2 s(100.00%)	1.999743780	-18.966246384 Hartree
41	CR(1)C3 s(100.00%)p0.00(0.00%)	1.998789193	-10.107072320 Hartree
42	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999013766	-10.037638570 Hartree
43	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999110976	-10.040631105 Hartree
44	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999089051	-10.032776262 Hartree
45	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999104847	-10.039636290 Hartree
46	CR(1)C8 s(100.00%)p0.00(0.00%)	1.999026273	-10.032939036 Hartree
47	LP(1)O2 s(38.50%)p1.60(61.43%)d0.00(0.08%)	1.963768821	-0.537282442 Hartree
48	LP(2)O2 s(0.00%)p1.00(99.89%)d0.00(0.11%)	1.842972651	-0.300810411 Hartree
49	RY*(1)C1 s(21.29%)p2.58(54.96%)d1.12(23.74%)	0.002198288	1.069579042 Hartree
50	RY*(2)C1 s(1.11%)p86.08(95.53%)d3.03(3.36%)	0.001599030	0.811629208 Hartree
51	RY*(3)C1 s(0.00%)p1.00(0.11%)d99.99(99.89%)	0.001326900	2.020630832 Hartree
52	RY*(4)C1 s(7.81%)p2.28(17.79%)d9.53(74.41%)	0.000328300	1.762449912 Hartree
53	RY*(5)C1 s(0.00%)p1.00(97.28%)d0.03(2.72%)	0.000250827	0.591999817 Hartree
54	RY*(6)C1 s(15.65%)p0.18(2.81%)d5.21(81.54%)	0.000035255	2.028581521 Hartree
55	RY*(7)C1 s(57.95%)p0.47(27.49%)d0.25(14.57%)	0.000002267	1.127128332 Hartree
56	RY*(8)C1 s(0.00%)p1.00(2.73%)d35.60(97.27%)	0.000001096	1.917310663 Hartree
57	RY*(9)C1 s(95.64%)p0.02(1.67%)d0.03(2.69%)	0.000002182	4.049880438 Hartree
58	RY*(10)C1 s(0.48%)p0.46(0.22%)d99.99(99.30%)	0.000003919	2.081678681 Hartree
59	RY*(1)O2 s(18.86%)p3.86(72.88%)d0.44(8.26%)	0.002673596	1.140110845 Hartree
60	RY*(2)O2 s(0.00%)p1.00(97.53%)d0.03(2.47%)	0.002268881	1.062564646 Hartree
61	RY*(3)O2 s(7.60%)p10.24(77.86%)d1.91(14.53%)	0.000542801	1.824360579 Hartree
62	RY*(4)O2 s(0.00%)p1.00(0.12%)d99.99(99.88%)	0.000207497	1.971057422 Hartree
63	RY*(5)O2 s(56.63%)p0.58(32.69%)d0.19(10.67%)	0.000135363	2.185649112 Hartree
64	RY*(6)O2 s(31.87%)p0.20(6.22%)d1.94(61.91%)	0.000073792	2.421728726 Hartree
65	RY*(7)O2 s(82.69%)p0.03(2.10%)d0.18(15.21%)	0.000023262	3.657814851 Hartree
66	RY*(8)O2 s(0.00%)p1.00(2.45%)d39.77(97.55%)	0.000011783	1.879821791 Hartree
67	RY*(9)O2 s(1.46%)p4.40(6.41%)d63.13(92.13%)	0.000013452	2.219534126 Hartree
68	RY*(10)O2 s(0.92%)p2.33(2.14%)d99.99(96.94%)	0.000015500	2.059199264 Hartree
69	RY*(1)C3 s(0.94%)p99.99(97.22%)d1.97(1.84%)	0.007082438	0.978030130 Hartree
70	RY*(2)C3 s(0.03%)p99.99(88.09%)d99.99(11.89%)	0.004555441	1.210373828 Hartree
71	RY*(3)C3 s(0.00%)p1.00(0.24%)d99.99(99.76%)	0.001903379	1.995638244 Hartree
72	RY*(4)C3 s(54.98%)p0.01(0.66%)d0.81(44.36%)	0.001587054	1.814335099 Hartree
73	RY*(5)C3 s(0.00%)p1.00(0.93%)d99.99(99.07%)	0.000772658	1.923091829 Hartree
74	RY*(6)C3 s(0.00%)p1.00(98.87%)d0.01(1.13%)	0.000408007	0.671530371 Hartree
75	RY*(7)C3 s(18.57%)p0.53(9.90%)d3.85(71.53%)	0.000268676	2.054954034 Hartree
76	RY*(8)C3 s(31.01%)p0.12(3.62%)d2.11(65.37%)	0.000179848	2.018423828 Hartree
77	RY*(9)C3 s(90.49%)p0.01(0.51%)d0.10(9.00%)	0.000085416	4.039036247 Hartree
78	RY*(10)C3 s(4.18%)p0.02(0.10%)d22.89(95.72%)	0.000008746	2.354840619 Hartree
79	RY*(1)C4 s(0.19%)p99.99(92.67%)d37.53(7.14%)	0.003651449	1.275582149 Hartree
80	RY*(2)C4 s(0.04%)p99.99(99.44%)d14.71(0.52%)	0.002518818	0.829913329 Hartree
81	RY*(3)C4 s(0.00%)p1.00(74.32%)d0.35(25.68%)	0.000716857	0.957137109 Hartree
82	RY*(4)C4 s(0.00%)p1.00(21.20%)d3.72(78.80%)	0.000535272	1.654493124 Hartree
83	RY*(5)C4 s(89.27%)p0.00(0.09%)d0.12(10.65%)	0.000324510	1.175217146 Hartree
84	RY*(6)C4 s(6.38%)p0.12(0.78%)d14.55(92.84%)	0.000093347	2.347284051 Hartree
85	RY*(7)C4 s(97.77%)p0.00(0.07%)d0.02(2.16%)	0.000044385	4.205831165 Hartree
86	RY*(8)C4 s(3.56%)p1.96(6.99%)d25.09(89.45%)	0.000038121	2.117502730 Hartree
87	RY*(9)C4 s(0.00%)p1.00(4.52%)d21.15(95.48%)	0.000018938	1.776192289 Hartree
88	RY*(10)C4 s(2.87%)p0.03(0.08%)d33.80(97.04%)	0.000009984	2.357546558 Hartree
89	RY*(1)C5 s(0.50%)p99.99(92.91%)d13.23(6.59%)	0.004903680	1.269913309 Hartree
90	RY*(2)C5 s(0.25%)p99.99(99.27%)d1.91(0.48%)	0.002974767	0.715081800 Hartree
91	RY*(3)C5 s(0.00%)p1.00(1.77%)d55.40(98.23%)	0.000766622	1.934844039 Hartree
92	RY*(4)C5 s(0.00%)p1.00(87.31%)d0.15(12.69%)	0.000382777	0.748768223 Hartree
93	RY*(5)C5 s(94.51%)p0.00(0.26%)d0.06(5.23%)	0.000285312	1.148588869 Hartree
94	RY*(6)C5 s(1.55%)p0.35(0.55%)d63.06(97.90%)	0.000126044	2.356960651 Hartree
95	RY*(7)C5 s(96.93%)p0.00(0.11%)d0.03(2.96%)	0.000043441	4.086803194 Hartree
96	RY*(8)C5 s(2.94%)p2.38(7.01%)d30.59(90.05%)	0.000013892	2.231916431 Hartree
97	RY*(9)C5 s(0.00%)p1.00(10.96%)d8.12(89.04%)	0.000001733	1.706412045 Hartree
98	RY*(10)C5 s(3.38%)p0.01(0.03%)d28.58(96.59%)	0.000011693	2.311714827 Hartree
99	RY*(1)C6 s(0.34%)p99.99(92.65%)d20.88(7.02%)	0.004552663	1.273648015 Hartree
100	RY*(2)C6 s(0.00%)p1.00(99.56%)d0.00(0.44%)	0.002674476	0.701504520 Hartree
101	RY*(3)C6 s(0.00%)p1.00(86.80%)d0.15(13.20%)	0.000629042	0.768488622 Hartree
102	RY*(4)C6 s(0.00%)p1.00(4.89%)d19.45(95.11%)	0.000572619	1.888036565 Hartree
103	RY*(5)C6 s(93.52%)p0.00(0.05%)d0.07(6.43%)	0.000201604	1.160515782 Hartree
104	RY*(6)C6 s(0.61%)p0.83(0.51%)d99.99(98.88%)	0.000127888	2.371009615 Hartree
105	RY*(7)C6 s(95.09%)p0.00(0.04%)d0.05(4.87%)	0.000040160	4.081137495 Hartree
106	RY*(8)C6 s(0.00%)p1.00(8.35%)d10.98(91.65%)	0.000000485	1.742218247 Hartree
107	RY*(9)C6 s(3.92%)p1.86(7.29%)d22.67(88.80%)	0.000008824	2.172718847 Hartree
108	RY*(10)C6 s(6.59%)p0.01(0.04%)d14.16(93.36%)	0.000010471	2.345893934 Hartree
109	RY*(1)C7 s(0.50%)p99.99(92.60%)d13.75(6.90%)	0.004729838	1.281973074 Hartree
110	RY*(2)C7 s(0.04%)p99.99(99.52%)d11.19(0.44%)	0.002807543	0.709242573 Hartree
111	RY*(3)C7 s(0.00%)p1.00(0.84%)d99.99(99.16%)	0.000767340	1.946719549 Hartree
112	RY*(4)C7 s(0.00%)p1.00(87.24%)d0.15(12.76%)	0.000326759	0.747294567 Hartree
113	RY*(5)C7 s(94.63%)p0.00(0.09%)d0.06(5.27%)	0.000233998	1.124093618 Hartree
114	RY*(6)C7 s(0.18%)p2.64(0.47%)d99.99(99.36%)	0.000133023	2.378324288 Hartree
115	RY*(7)C7 s(99.36%)p0.00(0.01%)d0.01(0.63%)	0.000042626	4.185710886 Hartree
116	RY*(8)C7 s(1.21%)p0.05(0.06%)d81.66(98.73%)	0.000013820	2.283530556 Hartree
117	RY*(9)C7 s(4.15%)p1.77(7.37%)d21.30(88.48%)	0.000008540	2.156995614 Hartree
118	RY*(10)C7 s(0.00%)p1.00(11.96%)d7.36(88.04%)	0.000002718	1.696835335 Hartree
119	RY*(1)C8 s(0.27%)p99.99(94.71%)d18.66(5.02%)	0.004717949	1.231273108 Hartree
120	RY*(2)C8 s(0.08%)p99.99(98.38%)d19.74(1.54%)	0.003096774	0.786603090 Hartree
121	RY*(3)C8 s(0.00%)p1.00(79.38%)d0.26(20.62%)	0.000617106	0.885287612 Hartree
122	RY*(4)C8 s(0.00%)p1.00(16.94%)d4.90(83.06%)	0.000530234	1.723446402 Hartree
123	RY*(5)C8 s(97.18%)p0.00(0.12%)d0.03(2.70%)	0.000386056	1.111605742 Hartree
124	RY*(6)C8 s(0.24%)p5.33(1.28%)d99.99(98.48%)	0.000115976	2.356929563 Hartree
125	RY*(7)C8 s(99.01%)p0.00(0.09%)d0.01(0.90%)	0.000045685	4.184514051 Hartree
126	RY*(8)C8 s(0.00%)p1.00(3.73%)d25.84(96.27%)	0.000023736	1.787676706 Hartree
127	RY*(9)C8 s(2.20%)p2.49(5.47%)d42.02(92.33%)	0.000015283	2.250617667 Hartree
128	RY*(10)C8 s(1.09%)p0.09(0.09%)d90.68(98.82%)	0.000013791	2.299792493 Hartree
129	RY*(1)H9 s(100.00%)	0.001292134	0.593748386 Hartree
130	RY*(1)H10 s(100.00%)	0.000869297	0.582841756 Hartree
131	RY*(1)H11 s(100.00%)	0.000840955	0.582656895 Hartree
132	RY*(1)H12 s(100.00%)	0.000900699	0.581808748 Hartree
133	RY*(1)H13 s(100.00%)	0.000924515	0.644168517 Hartree
134	RY*(1)H14 s(100.00%)	0.000558201	0.603909699 Hartree
135	RY*(1)H15 s(100.00%)	0.001955070	0.658638411 Hartree
136	RY*(1)H16 s(100.00%)	0.001955070	0.658638411 Hartree

Natural Bond Orbitals

Display Range		- / 136
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-O2	1, 2	1.993241704	-0.813085626 Hartree
2	BD(1)C1-H14	3, 4	1.990964620	-0.523759644 Hartree
3	BD(1)C1-H15	5, 6	1.995907293	-0.526445547 Hartree
4	BD(1)C1-H16	7, 8	1.995907294	-0.526445547 Hartree
5	BD(1)O2-C3	9, 10	1.991717669	-0.883703209 Hartree
6	BD(1)C3-C4	11, 12	1.980836591	-0.695972671 Hartree
7	BD(2)C3-C4	13, 14	1.666191112	-0.245794834 Hartree
8	BD(1)C3-C8	15, 16	1.975052033	-0.684482795 Hartree
9	BD(1)C4-C5	17, 18	1.976071342	-0.679337865 Hartree
10	BD(1)C4-H13	19, 20	1.979263841	-0.519099128 Hartree
11	BD(1)C5-C6	21, 22	1.981013605	-0.680151561 Hartree
12	BD(2)C5-C6	23, 24	1.690006989	-0.235491645 Hartree
13	BD(1)C5-H12	25, 26	1.982344434	-0.511133956 Hartree
14	BD(1)C6-C7	27, 28	1.980675332	-0.674979718 Hartree
15	BD(1)C6-H11	29, 30	1.982822436	-0.508905470 Hartree
16	BD(1)C7-C8	31, 32	1.977819533	-0.683161139 Hartree
17	BD(2)C7-C8	33, 34	1.705663613	-0.237657504 Hartree
18	BD(1)C7-H10	35, 36	1.982344682	-0.510196481 Hartree
19	BD(1)C8-H9	37, 38	1.979764769	-0.508243024 Hartree
20	CR(1)C1	39	1.999429771	-10.129823471 Hartree
21	CR(1)O2	40	1.999743780	-18.966246384 Hartree
22	CR(1)C3	41	1.998789193	-10.107072320 Hartree
23	CR(1)C4	42	1.999013766	-10.037638570 Hartree
24	CR(1)C5	43	1.999110976	-10.040631105 Hartree
25	CR(1)C6	44	1.999089051	-10.032776262 Hartree
26	CR(1)C7	45	1.999104847	-10.039636290 Hartree
27	CR(1)C8	46	1.999026273	-10.032939036 Hartree
28	LP(1)O2	47	1.963768820	-0.537282442 Hartree
29	LP(2)O2	48	1.842972651	-0.300810411 Hartree
30	RY*(1)C1	49	0.002198288	1.069579042 Hartree
31	RY*(2)C1	50	0.001599030	0.811629208 Hartree
32	RY*(3)C1	51	0.001326900	2.020630832 Hartree
33	RY*(4)C1	52	0.000328300	1.762449912 Hartree
34	RY*(5)C1	53	0.000250827	0.591999817 Hartree
35	RY*(6)C1	54	0.000035255	2.028581521 Hartree
36	RY*(7)C1	55	0.000002267	1.127128332 Hartree
37	RY*(8)C1	56	0.000001096	1.917310663 Hartree
38	RY*(9)C1	57	0.000002182	4.049880438 Hartree
39	RY*(10)C1	58	0.000003919	2.081678681 Hartree
40	RY*(1)O2	59	0.002673596	1.140110845 Hartree
41	RY*(2)O2	60	0.002268881	1.062564646 Hartree
42	RY*(3)O2	61	0.000542801	1.824360579 Hartree
43	RY*(4)O2	62	0.000207497	1.971057422 Hartree
44	RY*(5)O2	63	0.000135363	2.185649112 Hartree
45	RY*(6)O2	64	0.000073792	2.421728726 Hartree
46	RY*(7)O2	65	0.000023262	3.657814851 Hartree
47	RY*(8)O2	66	0.000011783	1.879821791 Hartree
48	RY*(9)O2	67	0.000013452	2.219534126 Hartree
49	RY*(10)O2	68	0.000015500	2.059199264 Hartree
50	RY*(1)C3	69	0.007082438	0.978030130 Hartree
51	RY*(2)C3	70	0.004555441	1.210373828 Hartree
52	RY*(3)C3	71	0.001903379	1.995638244 Hartree
53	RY*(4)C3	72	0.001587054	1.814335099 Hartree
54	RY*(5)C3	73	0.000772658	1.923091829 Hartree
55	RY*(6)C3	74	0.000408007	0.671530371 Hartree
56	RY*(7)C3	75	0.000268676	2.054954034 Hartree
57	RY*(8)C3	76	0.000179848	2.018423828 Hartree
58	RY*(9)C3	77	0.000085416	4.039036247 Hartree
59	RY*(10)C3	78	0.000008746	2.354840619 Hartree
60	RY*(1)C4	79	0.003651449	1.275582149 Hartree
61	RY*(2)C4	80	0.002518818	0.829913329 Hartree
62	RY*(3)C4	81	0.000716857	0.957137109 Hartree
63	RY*(4)C4	82	0.000535272	1.654493124 Hartree
64	RY*(5)C4	83	0.000324510	1.175217146 Hartree
65	RY*(6)C4	84	0.000093347	2.347284051 Hartree
66	RY*(7)C4	85	0.000044385	4.205831165 Hartree
67	RY*(8)C4	86	0.000038121	2.117502730 Hartree
68	RY*(9)C4	87	0.000018938	1.776192289 Hartree
69	RY*(10)C4	88	0.000009984	2.357546558 Hartree
70	RY*(1)C5	89	0.004903680	1.269913309 Hartree
71	RY*(2)C5	90	0.002974767	0.715081800 Hartree
72	RY*(3)C5	91	0.000766622	1.934844039 Hartree
73	RY*(4)C5	92	0.000382777	0.748768223 Hartree
74	RY*(5)C5	93	0.000285312	1.148588869 Hartree
75	RY*(6)C5	94	0.000126044	2.356960651 Hartree
76	RY*(7)C5	95	0.000043441	4.086803194 Hartree
77	RY*(8)C5	96	0.000013892	2.231916431 Hartree
78	RY*(9)C5	97	0.000001733	1.706412045 Hartree
79	RY*(10)C5	98	0.000011693	2.311714827 Hartree
80	RY*(1)C6	99	0.004552663	1.273648015 Hartree
81	RY*(2)C6	100	0.002674476	0.701504520 Hartree
82	RY*(3)C6	101	0.000629042	0.768488622 Hartree
83	RY*(4)C6	102	0.000572619	1.888036565 Hartree
84	RY*(5)C6	103	0.000201604	1.160515782 Hartree
85	RY*(6)C6	104	0.000127888	2.371009615 Hartree
86	RY*(7)C6	105	0.000040160	4.081137495 Hartree
87	RY*(8)C6	106	0.000000485	1.742218247 Hartree
88	RY*(9)C6	107	0.000008824	2.172718847 Hartree
89	RY*(10)C6	108	0.000010471	2.345893934 Hartree
90	RY*(1)C7	109	0.004729838	1.281973074 Hartree
91	RY*(2)C7	110	0.002807543	0.709242573 Hartree
92	RY*(3)C7	111	0.000767340	1.946719549 Hartree
93	RY*(4)C7	112	0.000326759	0.747294567 Hartree
94	RY*(5)C7	113	0.000233998	1.124093618 Hartree
95	RY*(6)C7	114	0.000133023	2.378324288 Hartree
96	RY*(7)C7	115	0.000042626	4.185710886 Hartree
97	RY*(8)C7	116	0.000013820	2.283530556 Hartree
98	RY*(9)C7	117	0.000008540	2.156995614 Hartree
99	RY*(10)C7	118	0.000002718	1.696835335 Hartree
100	RY*(1)C8	119	0.004717949	1.231273108 Hartree
101	RY*(2)C8	120	0.003096774	0.786603090 Hartree
102	RY*(3)C8	121	0.000617106	0.885287612 Hartree
103	RY*(4)C8	122	0.000530234	1.723446402 Hartree
104	RY*(5)C8	123	0.000386056	1.111605742 Hartree
105	RY*(6)C8	124	0.000115976	2.356929563 Hartree
106	RY*(7)C8	125	0.000045685	4.184514051 Hartree
107	RY*(8)C8	126	0.000023736	1.787676706 Hartree
108	RY*(9)C8	127	0.000015283	2.250617667 Hartree
109	RY*(10)C8	128	0.000013791	2.299792493 Hartree
110	RY*(1)H9	129	0.001292134	0.593748386 Hartree
111	RY*(1)H10	130	0.000869297	0.582841756 Hartree
112	RY*(1)H11	131	0.000840955	0.582656895 Hartree
113	RY*(1)H12	132	0.000900699	0.581808748 Hartree
114	RY*(1)H13	133	0.000924515	0.644168517 Hartree
115	RY*(1)H14	134	0.000558201	0.603909699 Hartree
116	RY*(1)H15	135	0.001955070	0.658638411 Hartree
117	RY*(1)H16	136	0.001955070	0.658638411 Hartree
118	BD*(1)C1-O2		0.008085057	0.295144007 Hartree
119	BD*(1)C1-H14		0.007831368	0.458095732 Hartree
120	BD*(1)C1-H15		0.020334991	0.431014528 Hartree
121	BD*(1)C1-H16		0.020334991	0.431014528 Hartree
122	BD*(1)O2-C3		0.029593768	0.376434777 Hartree
123	BD*(1)C3-C4		0.028343829	0.568008291 Hartree
124	BD*(2)C3-C4		0.392529919	0.037337959 Hartree
125	BD*(1)C3-C8		0.022461718	0.569005061 Hartree
126	BD*(1)C4-C5		0.014725490	0.587826709 Hartree
127	BD*(1)C4-H13		0.012673024	0.477542127 Hartree
128	BD*(1)C5-C6		0.015314654	0.595347468 Hartree
129	BD*(2)C5-C6		0.336448746	0.046825470 Hartree
130	BD*(1)C5-H12		0.012077490	0.481840484 Hartree
131	BD*(1)C6-C7		0.015661899	0.586043044 Hartree
132	BD*(1)C6-H11		0.012070201	0.486000550 Hartree
133	BD*(1)C7-C8		0.013547627	0.599929225 Hartree
134	BD*(2)C7-C8		0.323577791	0.047249499 Hartree
135	BD*(1)C7-H10		0.012042287	0.483889362 Hartree
136	BD*(1)C8-H9		0.011916852	0.484846810 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

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