WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₈H₈O
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-384.895989194 Hartree
Dipole Moment	2.9970 Debye
Server	batch (294461)
CPU time	207.7 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	3.6802802	0.12276093350
b	1.2102913	0.04037097224
c	0.9159673	0.03055338037

Partial Charges

Atom	Symbol	Charge
1	C	-0.543114
2	C	0.407871
3	C	0.076188
4	C	-0.182293
5	C	-0.132194
6	C	-0.120050
7	C	-0.130826
8	C	-0.158513
9	H	0.165096
10	H	0.138535
11	H	0.137787
12	H	0.135938
13	H	0.134823
14	O	-0.452363
15	H	0.181851
16	H	0.170632
17	H	0.170632

Molecular Orbitals

Display Range		- / 151
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.13397 Hartree
2	-	2	-10.27536 Hartree
3	-	2	-10.20458 Hartree
4	-	2	-10.20362 Hartree
5	-	2	-10.20139 Hartree
6	-	2	-10.20067 Hartree
7	-	2	-10.19858 Hartree
8	-	2	-10.19665 Hartree
9	-	2	-10.18936 Hartree
10	-	2	-1.03331 Hartree
11	-	2	-0.86243 Hartree
12	-	2	-0.77326 Hartree
13	-	2	-0.75390 Hartree
14	-	2	-0.73066 Hartree
15	-	2	-0.63026 Hartree
16	-	2	-0.61066 Hartree
17	-	2	-0.55337 Hartree
18	-	2	-0.51267 Hartree
19	-	2	-0.46673 Hartree
20	-	2	-0.45865 Hartree
21	-	2	-0.44930 Hartree
22	-	2	-0.44242 Hartree
23	-	2	-0.42940 Hartree
24	-	2	-0.41226 Hartree
25	-	2	-0.39251 Hartree
26	-	2	-0.37916 Hartree
27	-	2	-0.36076 Hartree
28	-	2	-0.35072 Hartree
29	-	2	-0.34873 Hartree
30	-	2	-0.26110 Hartree
31	-	2	-0.25751 Hartree
32	-	2	-0.24705 Hartree
33	-	0	-0.05419 Hartree
34	-	0	-0.00858 Hartree
35	-	0	0.04077 Hartree
36	-	0	0.08530 Hartree
37	-	0	0.11200 Hartree
38	-	0	0.14219 Hartree
39	-	0	0.15322 Hartree
40	-	0	0.15839 Hartree
41	-	0	0.16029 Hartree
42	-	0	0.17867 Hartree
43	-	0	0.18480 Hartree
44	-	0	0.19355 Hartree
45	-	0	0.22178 Hartree
46	-	0	0.26767 Hartree
47	-	0	0.28957 Hartree
48	-	0	0.30030 Hartree
49	-	0	0.31843 Hartree
50	-	0	0.34907 Hartree
51	-	0	0.36707 Hartree
52	-	0	0.47878 Hartree
53	-	0	0.50892 Hartree
54	-	0	0.52024 Hartree
55	-	0	0.53105 Hartree
56	-	0	0.53965 Hartree
57	-	0	0.55451 Hartree
58	-	0	0.56529 Hartree
59	-	0	0.58385 Hartree
60	-	0	0.58389 Hartree
61	-	0	0.59844 Hartree
62	-	0	0.59965 Hartree
63	-	0	0.60783 Hartree
64	-	0	0.61406 Hartree
65	-	0	0.64668 Hartree
66	-	0	0.66630 Hartree
67	-	0	0.67225 Hartree
68	-	0	0.69724 Hartree
69	-	0	0.72828 Hartree
70	-	0	0.74480 Hartree
71	-	0	0.77005 Hartree
72	-	0	0.81905 Hartree
73	-	0	0.82275 Hartree
74	-	0	0.82814 Hartree
75	-	0	0.84379 Hartree
76	-	0	0.85952 Hartree
77	-	0	0.87014 Hartree
78	-	0	0.89551 Hartree
79	-	0	0.90658 Hartree
80	-	0	0.92946 Hartree
81	-	0	0.93953 Hartree
82	-	0	0.96136 Hartree
83	-	0	0.98579 Hartree
84	-	0	1.02716 Hartree
85	-	0	1.02811 Hartree
86	-	0	1.05896 Hartree
87	-	0	1.08576 Hartree
88	-	0	1.13093 Hartree
89	-	0	1.15877 Hartree
90	-	0	1.18207 Hartree
91	-	0	1.24531 Hartree
92	-	0	1.28298 Hartree
93	-	0	1.31180 Hartree
94	-	0	1.32301 Hartree
95	-	0	1.42276 Hartree
96	-	0	1.42414 Hartree
97	-	0	1.42673 Hartree
98	-	0	1.44747 Hartree
99	-	0	1.45984 Hartree
100	-	0	1.47911 Hartree
101	-	0	1.48322 Hartree
102	-	0	1.50271 Hartree
103	-	0	1.66841 Hartree
104	-	0	1.68376 Hartree
105	-	0	1.75849 Hartree
106	-	0	1.76393 Hartree
107	-	0	1.80033 Hartree
108	-	0	1.83018 Hartree
109	-	0	1.86022 Hartree
110	-	0	1.88586 Hartree
111	-	0	1.90370 Hartree
112	-	0	1.93566 Hartree
113	-	0	1.97215 Hartree
114	-	0	1.99216 Hartree
115	-	0	2.02777 Hartree
116	-	0	2.04781 Hartree
117	-	0	2.06155 Hartree
118	-	0	2.13668 Hartree
119	-	0	2.13827 Hartree
120	-	0	2.14866 Hartree
121	-	0	2.17757 Hartree
122	-	0	2.24086 Hartree
123	-	0	2.26884 Hartree
124	-	0	2.27634 Hartree
125	-	0	2.28543 Hartree
126	-	0	2.30020 Hartree
127	-	0	2.38897 Hartree
128	-	0	2.43274 Hartree
129	-	0	2.50817 Hartree
130	-	0	2.58724 Hartree
131	-	0	2.58802 Hartree
132	-	0	2.59816 Hartree
133	-	0	2.64732 Hartree
134	-	0	2.66639 Hartree
135	-	0	2.74363 Hartree
136	-	0	2.74539 Hartree
137	-	0	2.76929 Hartree
138	-	0	2.86449 Hartree
139	-	0	2.97415 Hartree
140	-	0	2.97920 Hartree
141	-	0	3.14718 Hartree
142	-	0	3.41259 Hartree
143	-	0	3.96484 Hartree
144	-	0	4.07565 Hartree
145	-	0	4.10313 Hartree
146	-	0	4.12609 Hartree
147	-	0	4.22101 Hartree
148	-	0	4.31073 Hartree
149	-	0	4.33693 Hartree
150	-	0	4.49392 Hartree
151	-	0	4.70683 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.77288
2	C	0.56926
3	C	-0.15564
4	C	-0.20640
5	C	-0.23848
6	C	-0.21304
7	C	-0.23723
8	C	-0.18208
9	H	0.25995
10	H	0.24233
11	H	0.24076
12	H	0.24119
13	H	0.23816
14	O	-0.54701
15	H	0.26170
16	H	0.24971
17	H	0.24971

Natural Atomic Orbitals

Display Range		- / 152
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	NAO	-10.189325366 Hartree
2	C1 Val(2s)	matrix
	-0.208332107 Hartree
3	C1 Ryd(3s)	-0.000173761	1.344615348 Hartree
4	C1 Ryd(4s)	0.000300983	4.202935447 Hartree
5	C1 Val(2p)	-0.000220560	-0.080467986 Hartree
6	C1 Ryd(3p)	0.016090131	0.532157370 Hartree
7	C1 Val(2p)	-0.001901835	-0.097856248 Hartree
8	C1 Ryd(3p)	-0.000038515	0.749612830 Hartree
9	C1 Val(2p)	0.000000000	-0.100660127 Hartree
10	C1 Ryd(3p)	0.000000000	0.630686044 Hartree
11	C1 Ryd(3d)	-0.003902678	2.033336775 Hartree
12	C1 Ryd(3d)	0.000000000	2.044039580 Hartree
13	C1 Ryd(3d)	-0.028209664	1.862307652 Hartree
14	C1 Ryd(3d)	0.000000000	2.208439432 Hartree
15	C1 Ryd(3d)	-0.000465338	2.101645045 Hartree
16	C2 Cor(1s)	0.000000000	-10.275331267 Hartree
17	C2 Val(2s)	0.000000000	-0.101581848 Hartree
18	C2 Ryd(3s)	0.000077044	1.263766950 Hartree
19	C2 Ryd(4s)	0.000032725	3.735293363 Hartree
20	C2 Val(2p)	-0.000323165	0.018100088 Hartree
21	C2 Ryd(3p)	-0.029863369	0.963699717 Hartree
22	C2 Val(2p)	-0.023670015	0.018340301 Hartree
23	C2 Ryd(3p)	-0.000447607	0.754655589 Hartree
24	C2 Val(2p)	0.000000000	-0.109640205 Hartree
25	C2 Ryd(3p)	0.000000000	0.624024810 Hartree
26	C2 Ryd(3d)	-0.015052164	2.455293658 Hartree
27	C2 Ryd(3d)	0.000000000	2.011080384 Hartree
28	C2 Ryd(3d)	0.013480416	1.970848023 Hartree
29	C2 Ryd(3d)	0.000000000	2.479083739 Hartree
30	C2 Ryd(3d)	0.000201976	2.274059445 Hartree
31	C3 Cor(1s)	0.000000000	-10.201362851 Hartree
32	C3 Val(2s)	0.000000000	-0.075198135 Hartree
33	C3 Ryd(3s)	-0.001508109	1.063617223 Hartree
34	C3 Ryd(4s)	-0.000075791	4.247157088 Hartree
35	C3 Val(2p)	0.000020440	-0.014658213 Hartree
36	C3 Ryd(3p)	-0.003937033	1.100676542 Hartree
37	C3 Val(2p)	0.014871328	-0.030185729 Hartree
38	C3 Ryd(3p)	0.000007365	1.238462094 Hartree
39	C3 Val(2p)	0.000000000	-0.107968090 Hartree
40	C3 Ryd(3p)	0.000000000	0.699770007 Hartree
41	C3 Ryd(3d)	0.012432607	2.480010151 Hartree
42	C3 Ryd(3d)	0.000000000	1.930689325 Hartree
43	C3 Ryd(3d)	-0.007496624	1.894279686 Hartree
44	C3 Ryd(3d)	0.000000000	2.447530529 Hartree
45	C3 Ryd(3d)	-0.000016089	2.304427682 Hartree
46	C4 Cor(1s)	0.000000000	-10.204512721 Hartree
47	C4 Val(2s)	0.000000000	-0.094778978 Hartree
48	C4 Ryd(3s)	0.000281118	1.309978633 Hartree
49	C4 Ryd(4s)	0.000033571	3.968893618 Hartree
50	C4 Val(2p)	-0.000256597	-0.045692183 Hartree
51	C4 Ryd(3p)	0.012589419	1.087575715 Hartree
52	C4 Val(2p)	0.010156798	-0.011302072 Hartree
53	C4 Ryd(3p)	0.000068480	0.831881571 Hartree
54	C4 Val(2p)	0.000000000	-0.113363700 Hartree
55	C4 Ryd(3p)	0.000000000	0.620678820 Hartree
56	C4 Ryd(3d)	-0.014668646	2.374609444 Hartree
57	C4 Ryd(3d)	0.000000000	1.810635276 Hartree
58	C4 Ryd(3d)	-0.005581477	1.917179575 Hartree
59	C4 Ryd(3d)	0.000000000	2.398930931 Hartree
60	C4 Ryd(3d)	-0.000109526	2.254317943 Hartree
61	C5 Cor(1s)	0.000000000	-10.200682922 Hartree
62	C5 Val(2s)	0.000000000	-0.101213489 Hartree
63	C5 Ryd(3s)	0.000048819	1.258148635 Hartree
64	C5 Ryd(4s)	0.000081332	3.998868087 Hartree
65	C5 Val(2p)	-0.000205837	-0.031005897 Hartree
66	C5 Ryd(3p)	0.007874302	0.937896691 Hartree
67	C5 Val(2p)	-0.014327998	-0.022378929 Hartree
68	C5 Ryd(3p)	-0.000072678	0.873339432 Hartree
69	C5 Val(2p)	0.000000000	-0.110708982 Hartree
70	C5 Ryd(3p)	0.000000000	0.614356713 Hartree
71	C5 Ryd(3d)	0.016356854	2.346903758 Hartree
72	C5 Ryd(3d)	0.000000000	1.853403748 Hartree
73	C5 Ryd(3d)	0.011636589	1.874226261 Hartree
74	C5 Ryd(3d)	0.000000000	2.377948005 Hartree
75	C5 Ryd(3d)	0.000189777	2.240283692 Hartree
76	C6 Cor(1s)	0.000000000	-10.203547749 Hartree
77	C6 Val(2s)	0.000000000	-0.105112832 Hartree
78	C6 Ryd(3s)	-0.000259148	1.259332585 Hartree
79	C6 Ryd(4s)	0.000078914	3.990465586 Hartree
80	C6 Val(2p)	0.000056622	-0.004994515 Hartree
81	C6 Ryd(3p)	-0.002326745	0.704223639 Hartree
82	C6 Val(2p)	-0.019272222	-0.048664239 Hartree
83	C6 Ryd(3p)	-0.000107704	1.100469492 Hartree
84	C6 Val(2p)	0.000000000	-0.110362150 Hartree
85	C6 Ryd(3p)	0.000000000	0.614782035 Hartree
86	C6 Ryd(3d)	-0.015734392	2.368453220 Hartree
87	C6 Ryd(3d)	0.000000000	1.929006225 Hartree
88	C6 Ryd(3d)	0.016750386	1.791521200 Hartree
89	C6 Ryd(3d)	0.000000000	2.347274403 Hartree
90	C6 Ryd(3d)	-0.000073748	2.228953712 Hartree
91	C7 Cor(1s)	0.000000000	-10.198526163 Hartree
92	C7 Val(2s)	0.000000000	-0.098972890 Hartree
93	C7 Ryd(3s)	0.000261684	1.284869292 Hartree
94	C7 Ryd(4s)	0.000082332	3.978040954 Hartree
95	C7 Val(2p)	0.000273194	-0.043438635 Hartree
96	C7 Ryd(3p)	-0.010719791	1.083540690 Hartree
97	C7 Val(2p)	-0.006092394	-0.004434820 Hartree
98	C7 Ryd(3p)	-0.000010472	0.735418859 Hartree
99	C7 Val(2p)	0.000000000	-0.108306331 Hartree
100	C7 Ryd(3p)	0.000000000	0.617230516 Hartree
101	C7 Ryd(3d)	0.014223093	2.368169918 Hartree
102	C7 Ryd(3d)	0.000000000	1.805467617 Hartree
103	C7 Ryd(3d)	0.006452535	1.928014818 Hartree
104	C7 Ryd(3d)	0.000000000	2.364655795 Hartree
105	C7 Ryd(3d)	-0.000126692	2.244633626 Hartree
106	C8 Cor(1s)	0.000000000	-10.196679430 Hartree
107	C8 Val(2s)	0.000000000	-0.087542927 Hartree
108	C8 Ryd(3s)	0.000086162	1.203572909 Hartree
109	C8 Ryd(4s)	0.000080767	4.088304632 Hartree
110	C8 Val(2p)	0.000255607	-0.022718330 Hartree
111	C8 Ryd(3p)	-0.013108046	0.923411338 Hartree
112	C8 Val(2p)	0.017982663	-0.016650310 Hartree
113	C8 Ryd(3p)	0.000077126	0.986585127 Hartree
114	C8 Val(2p)	0.000000000	-0.103277390 Hartree
115	C8 Ryd(3p)	0.000000000	0.624571552 Hartree
116	C8 Ryd(3d)	-0.016570292	2.373665803 Hartree
117	C8 Ryd(3d)	0.000000000	1.864415477 Hartree
118	C8 Ryd(3d)	-0.012602985	1.875367221 Hartree
119	C8 Ryd(3d)	0.000000000	2.404159351 Hartree
120	C8 Ryd(3d)	0.000190177	2.255259123 Hartree
121	H9 Val(1s)	0.000000000	0.125141986 Hartree
122	H9 Ryd(2s)	0.000000000	0.610578058 Hartree
123	H10 Val(1s)	0.004678269	0.105202660 Hartree
124	H10 Ryd(2s)	-0.000054466	0.571501034 Hartree
125	H11 Val(1s)	-0.018194805	0.100801443 Hartree
126	H11 Ryd(2s)	-0.000218500	0.568150503 Hartree
127	H12 Val(1s)	-0.018678429	0.101036809 Hartree
128	H12 Ryd(2s)	-0.000231679	0.567925632 Hartree
129	H13 Val(1s)	-0.018024669	0.095695562 Hartree
130	H13 Ryd(2s)	-0.000304853	0.633484487 Hartree
131	O14 Cor(1s)	-0.000024547	-19.133868633 Hartree
132	O14 Val(2s)	0.000129553	-0.658646402 Hartree
133	O14 Ryd(3s)	-0.001142342	1.918153328 Hartree
134	O14 Ryd(4s)	-0.000010690	3.619051824 Hartree
135	O14 Val(2p)	0.000118500	-0.263387851 Hartree
136	O14 Ryd(3p)	-0.007537523	1.236881413 Hartree
137	O14 Val(2p)	0.006872665	-0.259334050 Hartree
138	O14 Ryd(3p)	-0.000017263	1.235473428 Hartree
139	O14 Val(2p)	0.000000000	-0.233599330 Hartree
140	O14 Ryd(3p)	0.000000000	1.025931092 Hartree
141	O14 Ryd(3d)	0.054564401	2.436975524 Hartree
142	O14 Ryd(3d)	0.000000000	1.932522647 Hartree
143	O14 Ryd(3d)	-0.045301188	1.899533353 Hartree
144	O14 Ryd(3d)	0.000000000	2.172649629 Hartree
145	O14 Ryd(3d)	0.002077375	2.078001829 Hartree
146	H15 Val(1s)	0.000000000	0.110676659 Hartree
147	H15 Ryd(2s)	0.000000000	0.649221059 Hartree
148	H16 Val(1s)	0.000589284	0.081170924 Hartree
149	H16 Ryd(2s)	0.000200617	0.672620980 Hartree
150	H17 Val(1s)	0.024258645	0.081170924 Hartree
151	H17 Ryd(2s)	0.000385648	0.672620980 Hartree

Natural Hybrid Orbitals

Display Range		- / 151
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994344	-10.189325366 Hartree
2	CR(1)C2 s(100.00%)	1.999995892	-10.275331267 Hartree
3	CR(1)C3 s(100.00%)	1.999996648	-10.201362851 Hartree
4	CR(1)C4 s(100.00%)	1.999996412	-10.204512721 Hartree
5	CR(1)C5 s(100.00%)	1.999996355	-10.200682922 Hartree
6	CR(1)C6 s(100.00%)	1.999996382	-10.203547749 Hartree
7	CR(1)C7 s(100.00%)	1.999996341	-10.198526163 Hartree
8	CR(1)C8 s(100.00%)	1.999996333	-10.196679430 Hartree
9	CR(1)O14 s(100.00%)	1.999997890	-19.133868633 Hartree
10	LP(1)O14 s(57.64%)p0.73(42.32%)d0.00(0.05%)	1.978295770	-0.541126159 Hartree
11	LP(2)O14 s(0.02%)p99.99(99.81%)d9.12(0.17%)	1.890459217	-0.251605587 Hartree
12	BD(1)C1(C2) 1s(27.17%)p2.68(72.76%)d0.00(0.07%)	1.047966310	-0.087091694 Hartree
13	BD(1)C2(C1) 2s(34.31%)p1.91(65.64%)d0.00(0.06%)	0.995526803	-0.079198369 Hartree
14	BD(1)C1(H15) 1s(25.00%)p3.00(74.93%)d0.00(0.07%)	1.257050717	-0.123756778 Hartree
15	BD(1)H15(C1) 15s(100.00%)	0.736697656	0.111459595 Hartree
16	BD(1)C1(H16) 1s(23.90%)p3.18(76.02%)d0.00(0.08%)	1.232439314	-0.130078484 Hartree
17	BD(1)H16(C1) 16s(100.00%)	0.749515013	0.081604478 Hartree
18	BD(1)C1(H17) 1s(23.90%)p3.18(76.02%)d0.00(0.08%)	1.232439314	-0.130078484 Hartree
19	BD(1)H17(C1) 17s(100.00%)	0.749515013	0.081604478 Hartree
20	BD(1)C2(C3) 2s(34.80%)p1.87(65.14%)d0.00(0.06%)	0.977031163	-0.052933143 Hartree
21	BD(1)C3(C2) 3s(30.82%)p2.24(69.13%)d0.00(0.05%)	1.071417527	-0.077108978 Hartree
22	BD(1)C2(O14) 2s(30.75%)p2.25(69.08%)d0.01(0.17%)	0.684746163	0.093226175 Hartree
23	BD(1)O14(C2) 14s(42.32%)p1.36(57.37%)d0.01(0.31%)	1.320844638	-0.385884345 Hartree
24	BD(2)C2(O14) 2s(0.00%)p1.00(99.77%)d0.00(0.23%)	0.746106287	-0.107159155 Hartree
25	BD(2)O14(C2) 14s(0.00%)p1.00(99.72%)d0.00(0.28%)	1.354285801	-0.233605373 Hartree
26	BD(1)C3(C4) 3s(34.89%)p1.86(65.06%)d0.00(0.05%)	1.014928118	-0.017267053 Hartree
27	BD(1)C4(C3) 4s(35.22%)p1.84(64.71%)d0.00(0.07%)	0.984011091	-0.002172820 Hartree
28	BD(2)C3(C4) 3s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.035981384	-0.107545564 Hartree
29	BD(2)C4(C3) 4s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.976911814	-0.113032053 Hartree
30	BD(1)C3(C8) 3s(34.25%)p1.92(65.70%)d0.00(0.05%)	1.020997338	-0.017468086 Hartree
31	BD(1)C8(C3) 8s(34.58%)p1.89(65.36%)d0.00(0.07%)	0.974555220	0.005988953 Hartree
32	BD(1)C4(C5) 4s(35.79%)p1.79(64.15%)d0.00(0.06%)	1.003413488	-0.008519037 Hartree
33	BD(1)C5(C4) 5s(35.37%)p1.83(64.56%)d0.00(0.07%)	0.991356804	-0.004078324 Hartree
34	BD(1)C4(H13) 4s(28.91%)p2.46(71.01%)d0.00(0.08%)	1.234302912	-0.124623880 Hartree
35	BD(1)H13(C4) 13s(100.00%)	0.760925638	0.096446011 Hartree
36	BD(1)C5(C6) 5s(35.34%)p1.83(64.60%)d0.00(0.06%)	0.999224520	-0.009024425 Hartree
37	BD(1)C6(C5) 6s(35.41%)p1.82(64.53%)d0.00(0.07%)	0.997113815	-0.008041441 Hartree
38	BD(2)C5(C6) 5s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.001558400	-0.111420186 Hartree
39	BD(2)C6(C5) 6s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.970627819	-0.110867385 Hartree
40	BD(1)C5(H12) 5s(29.23%)p2.42(70.70%)d0.00(0.07%)	1.237698767	-0.122764918 Hartree
41	BD(1)H12(C5) 12s(100.00%)	0.757996222	0.101849091 Hartree
42	BD(1)C6(C7) 6s(35.39%)p1.82(64.55%)d0.00(0.06%)	0.999916750	-0.009297696 Hartree
43	BD(1)C7(C6) 7s(35.14%)p1.84(64.80%)d0.00(0.06%)	0.997022064	-0.007809593 Hartree
44	BD(1)C6(H11) 6s(29.13%)p2.43(70.79%)d0.00(0.08%)	1.237277451	-0.123094896 Hartree
45	BD(1)H11(C6) 11s(100.00%)	0.758455086	0.101605855 Hartree
46	BD(1)C7(C8) 7s(35.55%)p1.81(64.38%)d0.00(0.07%)	0.996264273	-0.000282745 Hartree
47	BD(1)C8(C7) 8s(35.82%)p1.79(64.12%)d0.00(0.06%)	0.998273394	0.000541587 Hartree
48	BD(2)C7(C8) 7s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.996577837	-0.109025743 Hartree
49	BD(2)C8(C7) 8s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.940209978	-0.102808946 Hartree
50	BD(1)C7(H10) 7s(29.24%)p2.42(70.69%)d0.00(0.07%)	1.239123658	-0.120237459 Hartree
51	BD(1)H10(C7) 10s(100.00%)	0.756862116	0.106073753 Hartree
52	BD(1)C8(H9) 8s(29.54%)p2.38(70.39%)d0.00(0.07%)	1.259028666	-0.116700170 Hartree
53	BD(1)H9(C8) 9s(100.00%)	0.738094320	0.127412732 Hartree
54	RY(1)C1 s(0.09%)p99.99(94.82%)d57.70(5.09%)	0.001748037	0.844627094 Hartree
55	RY(2)C1 s(33.23%)p1.67(55.65%)d0.33(11.11%)	0.000804965	1.009097738 Hartree
56	RY(3)C1 s(0.00%)p1.00(35.48%)d1.82(64.52%)	0.000278472	1.578296543 Hartree
57	RY(4)C1 s(20.81%)p1.88(39.12%)d1.92(40.06%)	0.000108637	1.348179703 Hartree
58	RY(5)C1 s(0.00%)p1.00(24.82%)d3.03(75.18%)	0.000017404	1.587084862 Hartree
59	RY(6)C1 s(14.25%)p0.24(3.38%)d5.78(82.37%)	0.000015340	2.148445699 Hartree
60	RY(7)C1 s(64.66%)p0.02(1.27%)d0.53(34.07%)	0.000010390	3.213791038 Hartree
61	RY(8)C1 s(54.87%)p0.10(5.31%)d0.73(39.82%)	0.000003035	2.206339797 Hartree
62	RY(9)C1 s(0.00%)p1.00(39.81%)d1.51(60.19%)	0.000001623	1.366280864 Hartree
63	RY(10)C1 s(12.12%)p0.05(0.61%)d7.20(87.27%)	0.000001527	2.391321158 Hartree
64	RY(1)C2 s(13.61%)p6.33(86.14%)d0.02(0.25%)	0.016330026	0.815803939 Hartree
65	RY(2)C2 s(0.22%)p99.99(55.53%)d99.99(44.26%)	0.005365853	1.560627360 Hartree
66	RY(3)C2 s(0.00%)p1.00(49.24%)d1.03(50.76%)	0.002082117	1.366732594 Hartree
67	RY(4)C2 s(4.40%)p9.72(42.75%)d12.02(52.85%)	0.001814640	1.804815670 Hartree
68	RY(5)C2 s(40.92%)p0.15(6.21%)d1.29(52.87%)	0.000774519	1.858269430 Hartree
69	RY(6)C2 s(0.00%)p1.00(19.98%)d4.00(80.02%)	0.000652564	1.681143263 Hartree
70	RY(7)C2 s(68.07%)p0.04(2.52%)d0.43(29.41%)	0.000211964	2.203754046 Hartree
71	RY(8)C2 s(68.70%)p0.10(6.89%)d0.36(24.42%)	0.000073597	3.389667499 Hartree
72	RY(9)C2 s(0.00%)p1.00(31.00%)d2.23(69.00%)	0.000028363	1.555596309 Hartree
73	RY(10)C2 s(4.23%)p0.02(0.10%)d22.61(95.67%)	0.000001805	2.266678394 Hartree
74	RY(1)C3 s(0.17%)p99.99(94.46%)d32.40(5.37%)	0.005003698	1.250622485 Hartree
75	RY(2)C3 s(4.27%)p21.65(92.50%)d0.76(3.23%)	0.004943172	1.261496300 Hartree
76	RY(3)C3 s(79.95%)p0.02(1.83%)d0.23(18.22%)	0.000754484	1.341395476 Hartree
77	RY(4)C3 s(0.00%)p1.00(0.57%)d99.99(99.43%)	0.000679758	1.927306042 Hartree
78	RY(5)C3 s(0.00%)p1.00(94.15%)d0.06(5.85%)	0.000506046	0.768371647 Hartree
79	RY(6)C3 s(0.00%)p1.00(5.30%)d17.87(94.70%)	0.000221053	1.828638803 Hartree
80	RY(7)C3 s(16.18%)p0.23(3.73%)d4.95(80.09%)	0.000123899	2.261921516 Hartree
81	RY(8)C3 s(90.34%)p0.01(0.82%)d0.10(8.84%)	0.000063984	4.027075254 Hartree
82	RY(9)C3 s(6.21%)p1.09(6.76%)d14.02(87.04%)	0.000023862	2.392497204 Hartree
83	RY(10)C3 s(2.93%)p0.00(0.00%)d33.13(97.07%)	0.000000972	2.338675114 Hartree
84	RY(1)C4 s(0.06%)p99.99(92.72%)d99.99(7.22%)	0.004339120	1.266948974 Hartree
85	RY(2)C4 s(0.16%)p99.99(97.57%)d14.42(2.28%)	0.001977682	0.837049918 Hartree
86	RY(3)C4 s(0.00%)p1.00(6.29%)d14.91(93.71%)	0.000681532	1.849211419 Hartree
87	RY(4)C4 s(0.00%)p1.00(86.02%)d0.16(13.98%)	0.000449985	0.765427272 Hartree
88	RY(5)C4 s(90.85%)p0.01(0.80%)d0.09(8.35%)	0.000143405	1.123741656 Hartree
89	RY(6)C4 s(11.12%)p0.15(1.71%)d7.84(87.16%)	0.000096464	2.320150013 Hartree
90	RY(7)C4 s(64.97%)p0.04(2.60%)d0.50(32.42%)	0.000044788	3.452516931 Hartree
91	RY(8)C4 s(32.02%)p0.14(4.44%)d1.98(63.54%)	0.000017074	2.872850870 Hartree
92	RY(9)C4 s(0.00%)p1.00(7.74%)d11.93(92.26%)	0.000011968	1.733523334 Hartree
93	RY(10)C4 s(0.90%)p0.32(0.29%)d99.99(98.81%)	0.000002042	2.336471995 Hartree
94	RY(1)C5 s(0.11%)p99.99(92.84%)d63.51(7.05%)	0.004829207	1.255766935 Hartree
95	RY(2)C5 s(0.38%)p99.99(98.55%)d2.81(1.07%)	0.002443794	0.712820714 Hartree
96	RY(3)C5 s(0.00%)p1.00(1.44%)d68.24(98.56%)	0.000581575	1.919828170 Hartree
97	RY(4)C5 s(0.00%)p1.00(88.72%)d0.13(11.28%)	0.000430057	0.717789637 Hartree
98	RY(5)C5 s(93.27%)p0.00(0.20%)d0.07(6.52%)	0.000198039	1.098226631 Hartree
99	RY(6)C5 s(5.77%)p0.23(1.34%)d16.09(92.88%)	0.000113141	2.260842690 Hartree
100	RY(7)C5 s(98.12%)p0.00(0.03%)d0.02(1.85%)	0.000044378	4.199747326 Hartree
101	RY(8)C5 s(0.17%)p39.76(6.87%)d99.99(92.96%)	0.000003490	2.158571055 Hartree
102	RY(9)C5 s(2.23%)p0.14(0.31%)d43.64(97.46%)	0.000001422	2.328682301 Hartree
103	RY(10)C5 s(0.00%)p1.00(9.88%)d9.13(90.12%)	0.000000041	1.705080119 Hartree
104	RY(1)C6 s(0.21%)p99.99(92.20%)d36.83(7.60%)	0.004606549	1.264045752 Hartree
105	RY(2)C6 s(0.00%)p1.00(98.88%)d0.01(1.12%)	0.002180107	0.707496962 Hartree
106	RY(3)C6 s(0.00%)p1.00(1.24%)d79.61(98.76%)	0.000646440	1.917361762 Hartree
107	RY(4)C6 s(0.00%)p1.00(88.32%)d0.13(11.68%)	0.000386881	0.722070013 Hartree
108	RY(5)C6 s(81.31%)p0.00(0.32%)d0.23(18.37%)	0.000128989	1.236226169 Hartree
109	RY(6)C6 s(17.27%)p0.06(1.00%)d4.73(81.73%)	0.000117663	2.104514313 Hartree
110	RY(7)C6 s(98.46%)p0.00(0.01%)d0.02(1.52%)	0.000038501	4.199858524 Hartree
111	RY(8)C6 s(0.03%)p99.99(7.08%)d99.99(92.90%)	0.000003130	2.133692430 Hartree
112	RY(9)C6 s(0.00%)p1.00(10.48%)d8.54(89.52%)	0.000000112	1.696382920 Hartree
113	RY(10)C6 s(2.79%)p0.23(0.65%)d34.61(96.56%)	0.000000369	2.335000933 Hartree
114	RY(1)C7 s(0.09%)p99.99(92.43%)d83.85(7.49%)	0.004645457	1.266429016 Hartree
115	RY(2)C7 s(0.17%)p99.99(98.75%)d6.31(1.08%)	0.002326495	0.715170181 Hartree
116	RY(3)C7 s(0.00%)p1.00(2.70%)d36.05(97.30%)	0.000576893	1.905890338 Hartree
117	RY(4)C7 s(0.00%)p1.00(86.04%)d0.16(13.96%)	0.000348977	0.752993916 Hartree
118	RY(5)C7 s(97.06%)p0.00(0.30%)d0.03(2.64%)	0.000165669	1.044093609 Hartree
119	RY(6)C7 s(2.43%)p0.42(1.02%)d39.69(96.55%)	0.000125120	2.347985093 Hartree
120	RY(7)C7 s(97.92%)p0.00(0.09%)d0.02(1.99%)	0.000047218	4.202929669 Hartree
121	RY(8)C7 s(0.53%)p11.97(6.39%)d99.99(93.07%)	0.000004199	2.116968443 Hartree
122	RY(9)C7 s(0.00%)p1.00(11.30%)d7.85(88.70%)	0.000001146	1.692548109 Hartree
123	RY(10)C7 s(1.86%)p0.63(1.16%)d52.27(96.98%)	0.000000908	2.347236575 Hartree
124	RY(1)C8 s(0.01%)p99.99(95.47%)d99.99(4.52%)	0.005444701	1.228711131 Hartree
125	RY(2)C8 s(0.27%)p99.99(97.26%)d9.24(2.47%)	0.003186576	0.815017537 Hartree
126	RY(3)C8 s(0.00%)p1.00(18.78%)d4.32(81.22%)	0.000642108	1.688933881 Hartree
127	RY(4)C8 s(0.00%)p1.00(70.82%)d0.41(29.18%)	0.000347225	0.960104170 Hartree
128	RY(5)C8 s(87.48%)p0.01(0.64%)d0.14(11.88%)	0.000219076	1.175933066 Hartree
129	RY(6)C8 s(11.96%)p0.05(0.57%)d7.31(87.47%)	0.000106166	2.277983571 Hartree
130	RY(7)C8 s(88.11%)p0.01(0.80%)d0.13(11.10%)	0.000037457	3.930429347 Hartree
131	RY(8)C8 s(8.87%)p0.61(5.39%)d9.67(85.74%)	0.000023531	2.463769865 Hartree
132	RY(9)C8 s(0.00%)p1.00(10.44%)d8.58(89.56%)	0.000002915	1.714847755 Hartree
133	RY(10)C8 s(3.36%)p0.00(0.01%)d28.73(96.62%)	0.000001659	2.326371827 Hartree
134	RY(1)H9 s(100.00%)	0.001959692	0.608307313 Hartree
135	RY(1)H10 s(100.00%)	0.000810882	0.570629941 Hartree
136	RY(1)H11 s(100.00%)	0.000787947	0.567346091 Hartree
137	RY(1)H12 s(100.00%)	0.000815282	0.567113349 Hartree
138	RY(1)H13 s(100.00%)	0.000913407	0.632734039 Hartree
139	RY(1)O14 s(0.05%)p99.99(98.96%)d20.43(0.99%)	0.002499743	1.177701562 Hartree
140	RY(2)O14 s(0.00%)p1.00(95.69%)d0.05(4.31%)	0.000341485	1.033902591 Hartree
141	RY(3)O14 s(48.20%)p0.74(35.45%)d0.34(16.34%)	0.000170378	1.881178674 Hartree
142	RY(4)O14 s(64.85%)p0.15(9.56%)d0.39(25.58%)	0.000045291	2.655846067 Hartree
143	RY(5)O14 s(60.02%)p0.47(27.92%)d0.20(12.06%)	0.000040591	1.921841744 Hartree
144	RY(6)O14 s(9.67%)p1.86(18.03%)d7.47(72.30%)	0.000017088	1.981297660 Hartree
145	RY(7)O14 s(0.00%)p1.00(1.32%)d75.00(98.68%)	0.000008994	1.815856456 Hartree
146	RY(8)O14 s(0.00%)p1.00(3.28%)d29.51(96.72%)	0.000001264	2.008234088 Hartree
147	RY(9)O14 s(4.73%)p0.03(0.14%)d20.13(95.13%)	0.000001718	2.075551120 Hartree
148	RY(10)O14 s(12.50%)p0.84(10.45%)d6.17(77.05%)	0.000000534	3.001017936 Hartree
149	RY(1)H15 s(100.00%)	0.001605492	0.648438123 Hartree
150	RY(1)H16 s(100.00%)	0.000775361	0.672187427 Hartree
151	RY(1)H17 s(100.00%)	0.000775361	0.672187427 Hartree

Natural Bond Orbitals

Display Range		- / 151
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	985	1.999994344	-10.189325366 Hartree
2	CR(1)C2	986	1.999995892	-10.275331267 Hartree
3	CR(1)C3	987	1.999996648	-10.201362851 Hartree
4	CR(1)C4	988	1.999996412	-10.204512721 Hartree
5	CR(1)C5	989	1.999996355	-10.200682922 Hartree
6	CR(1)C6	990	1.999996382	-10.203547749 Hartree
7	CR(1)C7	991	1.999996341	-10.198526163 Hartree
8	CR(1)C8	992	1.999996333	-10.196679430 Hartree
9	CR(1)O14	993	1.999997890	-19.133868633 Hartree
10	LP(1)O14	994	1.978295770	-0.541126159 Hartree
11	LP(2)O14	995	1.890459217	-0.251605587 Hartree
12	BD(1)C1-C2	996, 997	1.991153805	-0.555181388 Hartree
13	BD(1)C1-H15	998, 999	1.989268529	-0.474972689 Hartree
14	BD(1)C1-H16	1000, 1001	1.975798436	-0.482304356 Hartree
15	BD(1)C1-H17	1002, 1003	1.975798436	-0.482304356 Hartree
16	BD(1)C2-C3	1004, 1005	1.981752121	-0.568794187 Hartree
17	BD(1)C2-O14	1006, 1007	1.996071616	-0.894140576 Hartree
18	BD(2)C2-O14	1008, 1009	1.972484403	-0.364801458 Hartree
19	BD(1)C3-C4	1010, 1011	1.977522538	-0.590577369 Hartree
20	BD(2)C3-C4	1012, 1013	1.642407414	-0.250398793 Hartree
21	BD(1)C3-C8	1014, 1015	1.975302738	-0.582103925 Hartree
22	BD(1)C4-C5	1016, 1017	1.980777699	-0.592041751 Hartree
23	BD(1)C4-H13	1018, 1019	1.982419161	-0.495854798 Hartree
24	BD(1)C5-C6	1020, 1021	1.981785362	-0.591672893 Hartree
25	BD(2)C5-C6	1022, 1023	1.650357130	-0.251442617 Hartree
26	BD(1)C5-H12	1024, 1025	1.983599210	-0.492155601 Hartree
27	BD(1)C6-C7	1026, 1027	1.981927864	-0.589647285 Hartree
28	BD(1)C6-H11	1028, 1029	1.983835632	-0.493137852 Hartree
29	BD(1)C7-C8	1030, 1031	1.981208991	-0.589795728 Hartree
30	BD(2)C7-C8	1032, 1033	1.651034345	-0.248253417 Hartree
31	BD(1)C7-H10	1034, 1035	1.983514566	-0.488995514 Hartree
32	BD(1)C8-H9	1036, 1037	1.981417041	-0.479766885 Hartree
33	BD*(1)C1-C2		0.052339308	0.388891325 Hartree
34	BD*(1)C1-H15		0.004479843	0.462675506 Hartree
35	BD*(1)C1-H16		0.006155890	0.433830350 Hartree
36	BD*(1)C1-H17		0.006155890	0.433830350 Hartree
37	BD*(1)C2-C3		0.066696569	0.438752066 Hartree
38	BD*(1)C2-O14		0.009519185	0.601482405 Hartree
39	BD*(2)C2-O14		0.127907685	0.024036930 Hartree
40	BD*(1)C3-C4		0.021416672	0.571137495 Hartree
41	BD*(2)C3-C4		0.370485785	0.029821176 Hartree
42	BD*(1)C3-C8		0.020249820	0.570624792 Hartree
43	BD*(1)C4-C5		0.013992593	0.579444390 Hartree
44	BD*(1)C4-H13		0.012809388	0.467676928 Hartree
45	BD*(1)C5-C6		0.014552973	0.574607027 Hartree
46	BD*(2)C5-C6		0.321829089	0.029155046 Hartree
47	BD*(1)C5-H12		0.012095778	0.471239774 Hartree
48	BD*(1)C6-C7		0.015010949	0.572539996 Hartree
49	BD*(1)C6-H11		0.011896904	0.471648811 Hartree
50	BD*(1)C7-C8		0.013328675	0.590054571 Hartree
51	BD*(2)C7-C8		0.285753471	0.036418728 Hartree
52	BD*(1)C7-H10		0.012471208	0.474831808 Hartree
53	BD*(1)C8-H9		0.015705945	0.490479446 Hartree
54	RY(1)C1	1038	0.001748037	0.844627094 Hartree
55	RY(2)C1	1039	0.000804965	1.009097738 Hartree
56	RY(3)C1	1040	0.000278472	1.578296543 Hartree
57	RY(4)C1	1041	0.000108637	1.348179703 Hartree
58	RY(5)C1	1042	0.000017404	1.587084862 Hartree
59	RY(6)C1	1043	0.000015340	2.148445699 Hartree
60	RY(7)C1	1044	0.000010390	3.213791038 Hartree
61	RY(8)C1	1045	0.000003035	2.206339797 Hartree
62	RY(9)C1	1046	0.000001623	1.366280864 Hartree
63	RY(10)C1	1047	0.000001527	2.391321158 Hartree
64	RY(1)C2	1048	0.016330026	0.815803939 Hartree
65	RY(2)C2	1049	0.005365853	1.560627360 Hartree
66	RY(3)C2	1050	0.002082117	1.366732594 Hartree
67	RY(4)C2	1051	0.001814640	1.804815670 Hartree
68	RY(5)C2	1052	0.000774519	1.858269430 Hartree
69	RY(6)C2	1053	0.000652564	1.681143263 Hartree
70	RY(7)C2	1054	0.000211964	2.203754046 Hartree
71	RY(8)C2	1055	0.000073597	3.389667499 Hartree
72	RY(9)C2	1056	0.000028363	1.555596309 Hartree
73	RY(10)C2	1057	0.000001805	2.266678394 Hartree
74	RY(1)C3	1058	0.005003698	1.250622485 Hartree
75	RY(2)C3	1059	0.004943172	1.261496300 Hartree
76	RY(3)C3	1060	0.000754484	1.341395476 Hartree
77	RY(4)C3	1061	0.000679758	1.927306042 Hartree
78	RY(5)C3	1062	0.000506046	0.768371647 Hartree
79	RY(6)C3	1063	0.000221053	1.828638803 Hartree
80	RY(7)C3	1064	0.000123899	2.261921516 Hartree
81	RY(8)C3	1065	0.000063984	4.027075254 Hartree
82	RY(9)C3	1066	0.000023862	2.392497204 Hartree
83	RY(10)C3	1067	0.000000972	2.338675114 Hartree
84	RY(1)C4	1068	0.004339120	1.266948974 Hartree
85	RY(2)C4	1069	0.001977682	0.837049918 Hartree
86	RY(3)C4	1070	0.000681532	1.849211419 Hartree
87	RY(4)C4	1071	0.000449985	0.765427272 Hartree
88	RY(5)C4	1072	0.000143405	1.123741656 Hartree
89	RY(6)C4	1073	0.000096464	2.320150013 Hartree
90	RY(7)C4	1074	0.000044788	3.452516931 Hartree
91	RY(8)C4	1075	0.000017074	2.872850870 Hartree
92	RY(9)C4	1076	0.000011968	1.733523334 Hartree
93	RY(10)C4	1077	0.000002042	2.336471995 Hartree
94	RY(1)C5	1078	0.004829207	1.255766935 Hartree
95	RY(2)C5	1079	0.002443794	0.712820714 Hartree
96	RY(3)C5	1080	0.000581575	1.919828170 Hartree
97	RY(4)C5	1081	0.000430057	0.717789637 Hartree
98	RY(5)C5	1082	0.000198039	1.098226631 Hartree
99	RY(6)C5	1083	0.000113141	2.260842690 Hartree
100	RY(7)C5	1084	0.000044378	4.199747326 Hartree
101	RY(8)C5	1085	0.000003490	2.158571055 Hartree
102	RY(9)C5	1086	0.000001422	2.328682301 Hartree
103	RY(10)C5	1087	0.000000041	1.705080119 Hartree
104	RY(1)C6	1088	0.004606549	1.264045752 Hartree
105	RY(2)C6	1089	0.002180107	0.707496962 Hartree
106	RY(3)C6	1090	0.000646440	1.917361762 Hartree
107	RY(4)C6	1091	0.000386881	0.722070013 Hartree
108	RY(5)C6	1092	0.000128989	1.236226169 Hartree
109	RY(6)C6	1093	0.000117663	2.104514313 Hartree
110	RY(7)C6	1094	0.000038501	4.199858524 Hartree
111	RY(8)C6	1095	0.000003130	2.133692430 Hartree
112	RY(9)C6	1096	0.000000112	1.696382920 Hartree
113	RY(10)C6	1097	0.000000369	2.335000933 Hartree
114	RY(1)C7	1098	0.004645457	1.266429016 Hartree
115	RY(2)C7	1099	0.002326495	0.715170181 Hartree
116	RY(3)C7	1100	0.000576893	1.905890338 Hartree
117	RY(4)C7	1101	0.000348977	0.752993916 Hartree
118	RY(5)C7	1102	0.000165669	1.044093609 Hartree
119	RY(6)C7	1103	0.000125120	2.347985093 Hartree
120	RY(7)C7	1104	0.000047218	4.202929669 Hartree
121	RY(8)C7	1105	0.000004199	2.116968443 Hartree
122	RY(9)C7	1106	0.000001146	1.692548109 Hartree
123	RY(10)C7	1107	0.000000908	2.347236575 Hartree
124	RY(1)C8	1108	0.005444701	1.228711131 Hartree
125	RY(2)C8	1109	0.003186576	0.815017537 Hartree
126	RY(3)C8	1110	0.000642108	1.688933881 Hartree
127	RY(4)C8	1111	0.000347225	0.960104170 Hartree
128	RY(5)C8	1112	0.000219076	1.175933066 Hartree
129	RY(6)C8	1113	0.000106166	2.277983571 Hartree
130	RY(7)C8	1114	0.000037457	3.930429347 Hartree
131	RY(8)C8	1115	0.000023531	2.463769865 Hartree
132	RY(9)C8	1116	0.000002915	1.714847755 Hartree
133	RY(10)C8	1117	0.000001659	2.326371827 Hartree
134	RY(1)H9	1118	0.001959692	0.608307313 Hartree
135	RY(1)H10	1119	0.000810882	0.570629941 Hartree
136	RY(1)H11	1120	0.000787947	0.567346091 Hartree
137	RY(1)H12	1121	0.000815282	0.567113349 Hartree
138	RY(1)H13	1122	0.000913407	0.632734039 Hartree
139	RY(1)O14	1123	0.002499743	1.177701562 Hartree
140	RY(2)O14	1124	0.000341485	1.033902591 Hartree
141	RY(3)O14	1125	0.000170378	1.881178674 Hartree
142	RY(4)O14	1126	0.000045291	2.655846067 Hartree
143	RY(5)O14	1127	0.000040591	1.921841744 Hartree
144	RY(6)O14	1128	0.000017088	1.981297660 Hartree
145	RY(7)O14	1129	0.000008994	1.815856456 Hartree
146	RY(8)O14	1130	0.000001264	2.008234088 Hartree
147	RY(9)O14	1131	0.000001718	2.075551120 Hartree
148	RY(10)O14	1132	0.000000534	3.001017936 Hartree
149	RY(1)H15	1133	0.001605492	0.648438123 Hartree
150	RY(1)H16	1134	0.000775361	0.672187427 Hartree
151	RY(1)H17	1135	0.000775361	0.672187427 Hartree

Quote

I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY