WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₉H₁₀
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-348.956973146 Hartree
Dipole Moment	0.1345 Debye
Server	default (3743075)
CPU time	102.3 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	4.2199563	0.14076259050
b	0.9703596	0.03236771220
c	0.8250868	0.02752193319

Molecular Orbitals


Orbital	Symmetry	Occupancy	Spin	Energy	Actions
1	-	2	-	-10.1933 Ha
2	-	2	-	-10.19175 Ha
3	-	2	-	-10.19005 Ha
4	-	2	-	-10.18608 Ha
5	-	2	-	-10.18574 Ha
6	-	2	-	-10.18472 Ha
7	-	2	-	-10.18436 Ha
8	-	2	-	-10.18238 Ha
9	-	2	-	-10.17845 Ha
10	-	2	-	-0.8511 Ha
11	-	2	-	-0.79503 Ha
12	-	2	-	-0.74314 Ha
13	-	2	-	-0.73791 Ha
14	-	2	-	-0.67535 Ha
15	-	2	-	-0.59999 Ha
16	-	2	-	-0.58379 Ha
17	-	2	-	-0.5533 Ha
18	-	2	-	-0.50753 Ha
19	-	2	-	-0.46941 Ha
20	-	2	-	-0.45393 Ha
21	-	2	-	-0.43712 Ha
22	-	2	-	-0.4282 Ha
23	-	2	-	-0.41466 Ha
24	-	2	-	-0.40425 Ha
25	-	2	-	-0.37513 Ha
26	-	2	-	-0.36104 Ha
27	-	2	-	-0.34235 Ha
28	-	2	-	-0.33831 Ha
29	-	2	-	-0.33151 Ha
30	-	2	-	-0.25892 Ha
31	-	2	-	-0.2449 Ha
32	-	2	-	-0.23631 Ha
33	-	0	-	0.00063 Ha
34	-	0	-	0.00225 Ha
35	-	0	-	0.02785 Ha
36	-	0	-	0.0983 Ha
37	-	0	-	0.11901 Ha
38	-	0	-	0.12744 Ha
39	-	0	-	0.13684 Ha
40	-	0	-	0.15508 Ha
41	-	0	-	0.15864 Ha
42	-	0	-	0.16909 Ha
43	-	0	-	0.181 Ha
44	-	0	-	0.19045 Ha
45	-	0	-	0.19595 Ha
46	-	0	-	0.20522 Ha
47	-	0	-	0.25049 Ha
48	-	0	-	0.28961 Ha
49	-	0	-	0.31057 Ha
50	-	0	-	0.32451 Ha
51	-	0	-	0.32806 Ha
52	-	0	-	0.35247 Ha
53	-	0	-	0.37113 Ha
54	-	0	-	0.46606 Ha
55	-	0	-	0.50194 Ha
56	-	0	-	0.52006 Ha
57	-	0	-	0.53329 Ha
58	-	0	-	0.53555 Ha
59	-	0	-	0.54906 Ha
60	-	0	-	0.56481 Ha
61	-	0	-	0.58667 Ha
62	-	0	-	0.59453 Ha
63	-	0	-	0.60031 Ha
64	-	0	-	0.60392 Ha
65	-	0	-	0.61345 Ha
66	-	0	-	0.61981 Ha
67	-	0	-	0.62442 Ha
68	-	0	-	0.63352 Ha
69	-	0	-	0.63972 Ha
70	-	0	-	0.67114 Ha
71	-	0	-	0.68258 Ha
72	-	0	-	0.69862 Ha
73	-	0	-	0.72097 Ha
74	-	0	-	0.76334 Ha
75	-	0	-	0.77588 Ha
76	-	0	-	0.82625 Ha
77	-	0	-	0.84145 Ha
78	-	0	-	0.84571 Ha
79	-	0	-	0.8515 Ha
80	-	0	-	0.86391 Ha
81	-	0	-	0.8736 Ha
82	-	0	-	0.89218 Ha
83	-	0	-	0.91838 Ha
84	-	0	-	0.921 Ha
85	-	0	-	0.93994 Ha
86	-	0	-	0.95115 Ha
87	-	0	-	0.95913 Ha
88	-	0	-	0.97852 Ha
89	-	0	-	1.01819 Ha
90	-	0	-	1.08576 Ha
91	-	0	-	1.10863 Ha
92	-	0	-	1.1425 Ha
93	-	0	-	1.15776 Ha
94	-	0	-	1.18157 Ha
95	-	0	-	1.22133 Ha
96	-	0	-	1.24612 Ha
97	-	0	-	1.29337 Ha
98	-	0	-	1.30038 Ha
99	-	0	-	1.37776 Ha
100	-	0	-	1.42603 Ha
101	-	0	-	1.43454 Ha
102	-	0	-	1.45252 Ha
103	-	0	-	1.45719 Ha
104	-	0	-	1.49483 Ha
105	-	0	-	1.50124 Ha
106	-	0	-	1.51962 Ha
107	-	0	-	1.56576 Ha
108	-	0	-	1.64296 Ha
109	-	0	-	1.76376 Ha
110	-	0	-	1.80236 Ha
111	-	0	-	1.81929 Ha
112	-	0	-	1.83404 Ha
113	-	0	-	1.86332 Ha
114	-	0	-	1.89348 Ha
115	-	0	-	1.90624 Ha
116	-	0	-	1.92823 Ha
117	-	0	-	1.97668 Ha
118	-	0	-	1.98737 Ha
119	-	0	-	2.04889 Ha
120	-	0	-	2.05317 Ha
121	-	0	-	2.07647 Ha
122	-	0	-	2.13881 Ha
123	-	0	-	2.14572 Ha
124	-	0	-	2.14955 Ha
125	-	0	-	2.18923 Ha
126	-	0	-	2.20816 Ha
127	-	0	-	2.23833 Ha
128	-	0	-	2.31242 Ha
129	-	0	-	2.31578 Ha
130	-	0	-	2.34787 Ha
131	-	0	-	2.35131 Ha
132	-	0	-	2.38639 Ha
133	-	0	-	2.47806 Ha
134	-	0	-	2.53092 Ha
135	-	0	-	2.58013 Ha
136	-	0	-	2.59122 Ha
137	-	0	-	2.65977 Ha
138	-	0	-	2.72651 Ha
139	-	0	-	2.74322 Ha
140	-	0	-	2.74841 Ha
141	-	0	-	2.7688 Ha
142	-	0	-	2.80148 Ha
143	-	0	-	2.82754 Ha
144	-	0	-	2.92016 Ha
145	-	0	-	3.06416 Ha
146	-	0	-	3.4126 Ha
147	-	0	-	4.0923 Ha
148	-	0	-	4.11847 Ha
149	-	0	-	4.13222 Ha
150	-	0	-	4.14393 Ha
151	-	0	-	4.26856 Ha
152	-	0	-	4.33116 Ha
153	-	0	-	4.37087 Ha
154	-	0	-	4.45949 Ha
155	-	0	-	4.70236 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.49388
2	C	-0.03320
3	C	-0.23076
4	C	-0.22861
5	C	-0.23937
6	C	-0.22827
7	C	-0.22783
8	H	0.23860
9	H	0.23523
10	H	0.23495
11	H	0.23521
12	H	0.23105
13	C	-0.20886
14	C	-0.43518
15	H	0.20994
16	H	0.21989
17	H	0.22577
18	H	0.24814
19	H	0.24719

Natural Atomic Orbitals


Orbital	Description	Occupancy	Spin	Energy	Actions
1	C1 Cor(1S)	1.999222674	-	-10.051785639 Hartree
2	C1 Val(2S)	1.029684112	-	-0.226015612 Hartree
3	C1 Ryd(3S)	0.000620973	-	1.401506134 Hartree
4	C1 Ryd(4S)	0.000016174	-	4.312648219 Hartree
5	C1 Val(2p)	1.054311383	-	-0.067523251 Hartree
6	C1 Ryd(3p)	0.002568813	-	0.644505856 Hartree
7	C1 Val(2p)	1.206802874	-	-0.086465801 Hartree
8	C1 Ryd(3p)	0.004155722	-	0.799013477 Hartree
9	C1 Val(2p)	1.190455072	-	-0.083964294 Hartree
10	C1 Ryd(3p)	0.002451813	-	0.735636179 Hartree
11	C1 Ryd(3d)	0.000447522	-	2.135562817 Hartree
12	C1 Ryd(3d)	0.000729779	-	2.098501875 Hartree
13	C1 Ryd(3d)	0.000339110	-	1.959367539 Hartree
14	C1 Ryd(3d)	0.001089111	-	2.251649193 Hartree
15	C1 Ryd(3d)	0.000982304	-	2.228683301 Hartree
16	C2 Cor(1S)	1.999004791	-	-10.042539162 Hartree
17	C2 Val(2S)	0.883521601	-	-0.134260508 Hartree
18	C2 Ryd(3S)	0.000831601	-	1.039805543 Hartree
19	C2 Ryd(4S)	0.000051928	-	4.265010968 Hartree
20	C2 Val(2p)	1.053269551	-	-0.038808027 Hartree
21	C2 Ryd(3p)	0.005150441	-	1.166627846 Hartree
22	C2 Val(2p)	1.087205461	-	-0.036886398 Hartree
23	C2 Ryd(3p)	0.004569861	-	1.021005099 Hartree
24	C2 Val(2p)	0.994661738	-	-0.087780377 Hartree
25	C2 Ryd(3p)	0.002011592	-	0.720260786 Hartree
26	C2 Ryd(3d)	0.000758095	-	2.450021394 Hartree
27	C2 Ryd(3d)	0.000564889	-	1.970965159 Hartree
28	C2 Ryd(3d)	0.000517367	-	1.967988445 Hartree
29	C2 Ryd(3d)	0.000708487	-	2.433858025 Hartree
30	C2 Ryd(3d)	0.000368137	-	2.287837534 Hartree
31	C3 Cor(1S)	1.999018480	-	-10.033749844 Hartree
32	C3 Val(2S)	0.951700365	-	-0.153906630 Hartree
33	C3 Ryd(3S)	0.000551296	-	1.260787882 Hartree
34	C3 Ryd(4S)	0.000043982	-	3.983657679 Hartree
35	C3 Val(2p)	1.070655382	-	-0.030603428 Hartree
36	C3 Ryd(3p)	0.003532913	-	0.764484341 Hartree
37	C3 Val(2p)	1.186823332	-	-0.047389586 Hartree
38	C3 Ryd(3p)	0.005135803	-	1.113849103 Hartree
39	C3 Val(2p)	1.009900635	-	-0.094351408 Hartree
40	C3 Ryd(3p)	0.000637169	-	0.635516127 Hartree
41	C3 Ryd(3d)	0.000662021	-	2.383632293 Hartree
42	C3 Ryd(3d)	0.000498608	-	1.997201780 Hartree
43	C3 Ryd(3d)	0.000317517	-	1.844391423 Hartree
44	C3 Ryd(3d)	0.000849450	-	2.401984664 Hartree
45	C3 Ryd(3d)	0.000436141	-	2.273725565 Hartree
46	C4 Cor(1S)	1.999095979	-	-10.038543491 Hartree
47	C4 Val(2S)	0.960097275	-	-0.161678084 Hartree
48	C4 Ryd(3S)	0.000569921	-	1.267040473 Hartree
49	C4 Ryd(4S)	0.000034660	-	3.957812371 Hartree
50	C4 Val(2p)	1.129297434	-	-0.038016913 Hartree
51	C4 Ryd(3p)	0.004787390	-	0.920458147 Hartree
52	C4 Val(2p)	1.124912118	-	-0.037608644 Hartree
53	C4 Ryd(3p)	0.004917567	-	0.900843325 Hartree
54	C4 Val(2p)	1.001400062	-	-0.093850526 Hartree
55	C4 Ryd(3p)	0.000724844	-	0.639898138 Hartree
56	C4 Ryd(3d)	0.000871631	-	2.367788411 Hartree
57	C4 Ryd(3d)	0.000426714	-	1.914295068 Hartree
58	C4 Ryd(3d)	0.000456011	-	1.901133242 Hartree
59	C4 Ryd(3d)	0.000607769	-	2.387510668 Hartree
60	C4 Ryd(3d)	0.000415613	-	2.254048441 Hartree
61	C5 Cor(1S)	1.999092318	-	-10.037880821 Hartree
62	C5 Val(2S)	0.962215075	-	-0.162625807 Hartree
63	C5 Ryd(3S)	0.000532541	-	1.257337747 Hartree
64	C5 Ryd(4S)	0.000033154	-	3.964313522 Hartree
65	C5 Val(2p)	1.180041860	-	-0.046222876 Hartree
66	C5 Ryd(3p)	0.004918700	-	1.080335562 Hartree
67	C5 Val(2p)	1.075765073	-	-0.029830625 Hartree
68	C5 Ryd(3p)	0.004464711	-	0.736577412 Hartree
69	C5 Val(2p)	1.008728946	-	-0.093760933 Hartree
70	C5 Ryd(3p)	0.000816139	-	0.637851464 Hartree
71	C5 Ryd(3d)	0.000705653	-	2.380331762 Hartree
72	C5 Ryd(3d)	0.000358061	-	1.860477928 Hartree
73	C5 Ryd(3d)	0.000499376	-	1.956170204 Hartree
74	C5 Ryd(3d)	0.000780715	-	2.372803584 Hartree
75	C5 Ryd(3d)	0.000421378	-	2.251957966 Hartree
76	C6 Cor(1S)	1.999099393	-	-10.038309022 Hartree
77	C6 Val(2S)	0.960442251	-	-0.161216456 Hartree
78	C6 Ryd(3S)	0.000586914	-	1.269223038 Hartree
79	C6 Ryd(4S)	0.000033916	-	3.959029311 Hartree
80	C6 Val(2p)	1.067444504	-	-0.028577427 Hartree
81	C6 Ryd(3p)	0.004486570	-	0.717852113 Hartree
82	C6 Val(2p)	1.190098636	-	-0.046243199 Hartree
83	C6 Ryd(3p)	0.005276997	-	1.115726328 Hartree
84	C6 Val(2p)	0.997322894	-	-0.093006032 Hartree
85	C6 Ryd(3p)	0.000690267	-	0.631549309 Hartree
86	C6 Ryd(3d)	0.000653616	-	2.380171589 Hartree
87	C6 Ryd(3d)	0.000524979	-	1.993065437 Hartree
88	C6 Ryd(3d)	0.000327542	-	1.829970422 Hartree
89	C6 Ryd(3d)	0.000842938	-	2.369236866 Hartree
90	C6 Ryd(3d)	0.000441850	-	2.257236363 Hartree
91	C7 Cor(1S)	1.999019791	-	-10.031727255 Hartree
92	C7 Val(2S)	0.952081314	-	-0.151945284 Hartree
93	C7 Ryd(3S)	0.000613124	-	1.202170763 Hartree
94	C7 Ryd(4S)	0.000048510	-	4.047190660 Hartree
95	C7 Val(2p)	1.136949726	-	-0.040039112 Hartree
96	C7 Ryd(3p)	0.004058993	-	0.996410321 Hartree
97	C7 Val(2p)	1.124153790	-	-0.033420618 Hartree
98	C7 Ryd(3p)	0.004441391	-	0.899579104 Hartree
99	C7 Val(2p)	1.003089177	-	-0.093220319 Hartree
100	C7 Ryd(3p)	0.000613638	-	0.653049109 Hartree
101	C7 Ryd(3d)	0.000877673	-	2.397923050 Hartree
102	C7 Ryd(3d)	0.000423871	-	1.915780224 Hartree
103	C7 Ryd(3d)	0.000429294	-	1.918399337 Hartree
104	C7 Ryd(3d)	0.000619151	-	2.410076464 Hartree
105	C7 Ryd(3d)	0.000411353	-	2.279681111 Hartree
106	H8 Val(1S)	0.760054946	-	0.102486759 Hartree
107	H8 Ryd(2S)	0.001348547	-	0.603629836 Hartree
108	H9 Val(1S)	0.763889540	-	0.099084690 Hartree
109	H9 Ryd(2S)	0.000878168	-	0.570267562 Hartree
110	H10 Val(1S)	0.764210604	-	0.099011724 Hartree
111	H10 Ryd(2S)	0.000838884	-	0.569120851 Hartree
112	H11 Val(1S)	0.763917585	-	0.098147091 Hartree
113	H11 Ryd(2S)	0.000874960	-	0.569144820 Hartree
114	H12 Val(1S)	0.767876137	-	0.093499493 Hartree
115	H12 Ryd(2S)	0.001074428	-	0.585486868 Hartree
116	C13 Cor(1S)	1.999100294	-	-10.047132038 Hartree
117	C13 Val(2S)	0.979059272	-	-0.185876399 Hartree
118	C13 Ryd(3S)	0.001744235	-	1.013636490 Hartree
119	C13 Ryd(4S)	0.000041659	-	4.214662378 Hartree
120	C13 Val(2p)	1.040917948	-	-0.054810371 Hartree
121	C13 Ryd(3p)	0.004054788	-	0.719215906 Hartree
122	C13 Val(2p)	1.010707943	-	-0.077977953 Hartree
123	C13 Ryd(3p)	0.002730085	-	0.654049172 Hartree
124	C13 Val(2p)	1.163752011	-	-0.043988030 Hartree
125	C13 Ryd(3p)	0.003732636	-	1.016366096 Hartree
126	C13 Ryd(3d)	0.000457647	-	2.340750007 Hartree
127	C13 Ryd(3d)	0.000491636	-	2.173209814 Hartree
128	C13 Ryd(3d)	0.000261315	-	1.985336843 Hartree
129	C13 Ryd(3d)	0.000811307	-	2.031351737 Hartree
130	C13 Ryd(3d)	0.000992440	-	2.217021812 Hartree
131	C14 Cor(1S)	1.999087057	-	-10.038725792 Hartree
132	C14 Val(2S)	1.054547677	-	-0.208140865 Hartree
133	C14 Ryd(3S)	0.000741099	-	1.166659564 Hartree
134	C14 Ryd(4S)	0.000008102	-	3.893172437 Hartree
135	C14 Val(2p)	1.107144317	-	-0.057229901 Hartree
136	C14 Ryd(3p)	0.002395189	-	0.590630670 Hartree
137	C14 Val(2p)	1.059731756	-	-0.083690578 Hartree
138	C14 Ryd(3p)	0.001845188	-	0.585950374 Hartree
139	C14 Val(2p)	1.203346578	-	-0.040445197 Hartree
140	C14 Ryd(3p)	0.003528712	-	0.910048210 Hartree
141	C14 Ryd(3d)	0.000504563	-	2.230600759 Hartree
142	C14 Ryd(3d)	0.000609086	-	2.120981732 Hartree
143	C14 Ryd(3d)	0.000295447	-	1.900175905 Hartree
144	C14 Ryd(3d)	0.000606387	-	1.969509656 Hartree
145	C14 Ryd(3d)	0.000791662	-	2.155151625 Hartree
146	H15 Val(1S)	0.789100533	-	0.084603324 Hartree
147	H15 Ryd(2S)	0.000960154	-	0.621980426 Hartree
148	H16 Val(1S)	0.779394040	-	0.092127198 Hartree
149	H16 Ryd(2S)	0.000715349	-	0.606602247 Hartree
150	H17 Val(1S)	0.772960139	-	0.095501283 Hartree
151	H17 Ryd(2S)	0.001265499	-	0.597563185 Hartree
152	H18 Val(1S)	0.750274590	-	0.086853172 Hartree
153	H18 Ryd(2S)	0.001587105	-	0.665899495 Hartree
154	H19 Val(1S)	0.751346840	-	0.083526786 Hartree
155	H19 Ryd(2S)	0.001465092	-	0.670964403 Hartree

Natural Hybrid Orbitals


Orbital	Description	Occupancy	Spin	Energy	Actions
1	BD(1)C1(C2) 1s(27.31%)p2.66(72.64%)d0.00(0.04%)	0.994882728	-	-0.087547252 Hartree
2	BD(1)C2(C1) 2s(31.19%)p2.21(68.78%)d0.00(0.03%)	1.002347778	-	-0.094949667 Hartree
3	BD(1)C1(C13) 1s(27.27%)p2.67(72.69%)d0.00(0.04%)	1.018392532	-	-0.097142318 Hartree
4	BD(1)C13(C1) 13s(32.54%)p2.07(67.42%)d0.00(0.04%)	0.979046674	-	-0.083572136 Hartree
5	BD(1)C1(H18) 1s(22.83%)p3.38(77.11%)d0.00(0.06%)	1.237528897	-	-0.131196758 Hartree
6	BD(1)H18(C1) 18s(100.00%)	0.750269014	-	0.088417547 Hartree
7	BD(1)C1(H19) 1s(22.60%)p3.42(77.34%)d0.00(0.06%)	1.234484779	-	-0.130473526 Hartree
8	BD(1)H19(C1) 19s(100.00%)	0.751342902	-	0.084836398 Hartree
9	BD(1)C2(C3) 2s(34.65%)p1.88(65.31%)d0.00(0.04%)	1.012837816	-	-0.052230416 Hartree
10	BD(1)C3(C2) 3s(35.46%)p1.82(64.50%)d0.00(0.04%)	0.984962235	-	-0.036022234 Hartree
11	BD(2)C2(C3) 2s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.992428365	-	-0.089283424 Hartree
12	BD(2)C3(C2) 3s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.008674010	-	-0.096209435 Hartree
13	BD(1)C2(C7) 2s(34.13%)p1.93(65.83%)d0.00(0.04%)	1.013181989	-	-0.053601993 Hartree
14	BD(1)C7(C2) 7s(35.09%)p1.85(64.87%)d0.00(0.04%)	0.985094437	-	-0.035418200 Hartree
15	BD(1)C3(C4) 3s(35.39%)p1.82(64.57%)d0.00(0.04%)	1.001310898	-	-0.046901755 Hartree
16	BD(1)C4(C3) 4s(35.21%)p1.84(64.75%)d0.00(0.04%)	0.993085886	-	-0.041681718 Hartree
17	BD(1)C3(H12) 3s(29.10%)p2.43(70.84%)d0.00(0.05%)	1.227953248	-	-0.130133920 Hartree
18	BD(1)H12(C3) 12s(100.00%)	0.767873331	-	0.094516421 Hartree
19	BD(1)C4(C5) 4s(35.28%)p1.83(64.68%)d0.00(0.04%)	0.999214898	-	-0.045421478 Hartree
20	BD(1)C5(C4) 5s(35.18%)p1.84(64.78%)d0.00(0.04%)	0.997123811	-	-0.043840128 Hartree
21	BD(2)C4(C5) 4s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.996908812	-	-0.095886765 Hartree
22	BD(2)C5(C4) 5s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.005267841	-	-0.095944220 Hartree
23	BD(1)C4(H11) 4s(29.47%)p2.39(70.47%)d0.00(0.05%)	1.231066590	-	-0.130263832 Hartree
24	BD(1)H11(C4) 11s(100.00%)	0.763916141	-	0.098884150 Hartree
25	BD(1)C5(C6) 5s(35.12%)p1.85(64.85%)d0.00(0.04%)	0.997824278	-	-0.044637720 Hartree
26	BD(1)C6(C5) 6s(35.19%)p1.84(64.77%)d0.00(0.04%)	0.998837952	-	-0.045792264 Hartree
27	BD(1)C5(H10) 5s(29.67%)p2.37(70.27%)d0.00(0.05%)	1.231183405	-	-0.130035719 Hartree
28	BD(1)H10(C5) 10s(100.00%)	0.764209210	-	0.099736424 Hartree
29	BD(1)C6(C7) 6s(35.32%)p1.83(64.64%)d0.00(0.04%)	0.993857762	-	-0.040308839 Hartree
30	BD(1)C7(C6) 7s(35.48%)p1.82(64.49%)d0.00(0.04%)	1.000459062	-	-0.043852060 Hartree
31	BD(2)C6(C7) 6s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.995838177	-	-0.095360673 Hartree
32	BD(2)C7(C6) 7s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.998797277	-	-0.094307233 Hartree
33	BD(1)C6(H9) 6s(29.46%)p2.39(70.49%)d0.00(0.05%)	1.231346588	-	-0.129602993 Hartree
34	BD(1)H9(C6) 9s(100.00%)	0.763888041	-	0.099835853 Hartree
35	BD(1)C7(H8) 7s(29.39%)p2.40(70.56%)d0.00(0.05%)	1.235651166	-	-0.128222952 Hartree
36	BD(1)H8(C7) 8s(100.00%)	0.760050215	-	0.103825146 Hartree
37	BD(1)C13(C14) 13s(38.94%)p1.57(61.03%)d0.00(0.03%)	1.015073045	-	-0.037894363 Hartree
38	BD(1)C14(C13) 14s(39.53%)p1.53(60.43%)d0.00(0.04%)	0.983853290	-	-0.014709580 Hartree
39	BD(2)C13(C14) 13s(0.15%)p99.99(99.78%)d0.47(0.07%)	0.982327191	-	-0.098287648 Hartree
40	BD(2)C14(C13) 14s(0.14%)p99.99(99.79%)d0.48(0.07%)	1.025407617	-	-0.107455060 Hartree
41	BD(1)C13(H17) 13s(28.36%)p2.52(71.58%)d0.00(0.06%)	1.223366643	-	-0.126247837 Hartree
42	BD(1)H17(C13) 17s(100.00%)	0.772955261	-	0.096877948 Hartree
43	BD(1)C14(H15) 14s(29.98%)p2.33(69.96%)d0.00(0.06%)	1.208031527	-	-0.123052042 Hartree
44	BD(1)H15(C14) 15s(100.00%)	0.789096962	-	0.085788782 Hartree
45	BD(1)C14(H16) 14s(30.35%)p2.29(69.59%)d0.00(0.06%)	1.213655213	-	-0.121748777 Hartree
46	BD(1)H16(C14) 16s(100.00%)	0.779392977	-	0.092785237 Hartree
47	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999222638	-	-10.051712476 Hartree
48	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999002405	-	-10.042759816 Hartree
49	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999022517	-	-10.034166602 Hartree
50	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999099243	-	-10.038897985 Hartree
51	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999095511	-	-10.038256714 Hartree
52	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999102619	-	-10.038658944 Hartree
53	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999023652	-	-10.032130279 Hartree
54	CR(1)C13 s(100.00%)p0.00(0.00%)	1.999102439	-	-10.047372170 Hartree
55	CR(1)C14 s(100.00%)p0.00(0.00%)	1.999095018	-	-10.039107286 Hartree
56	RY*(1)C1 s(0.19%)p99.99(97.17%)d13.93(2.64%)	0.006435932	-	1.021991587 Hartree
57	RY*(2)C1 s(2.47%)p29.06(71.79%)d10.42(25.74%)	0.001270389	-	1.025978928 Hartree
58	RY*(3)C1 s(22.84%)p0.96(21.82%)d2.42(55.34%)	0.000644123	-	1.550834771 Hartree
59	RY*(4)C1 s(3.64%)p24.42(88.84%)d2.07(7.52%)	0.000501650	-	0.762021073 Hartree
60	RY*(5)C1 s(12.90%)p0.08(1.01%)d6.67(86.09%)	0.000269187	-	2.004662741 Hartree
61	RY*(6)C1 s(27.23%)p0.19(5.10%)d2.49(67.67%)	0.000191852	-	1.865861768 Hartree
62	RY*(7)C1 s(14.87%)p0.11(1.66%)d5.61(83.47%)	0.000021984	-	2.345318852 Hartree
63	RY*(8)C1 s(0.69%)p0.10(0.07%)d99.99(99.24%)	0.000013898	-	2.022502721 Hartree
64	RY*(9)C1 s(91.00%)p0.01(0.94%)d0.09(8.06%)	0.000009766	-	4.106736750 Hartree
65	RY*(10)C1 s(24.16%)p0.49(11.82%)d2.65(64.03%)	0.000007080	-	1.843483132 Hartree
66	RY*(1)C2 s(2.24%)p40.84(91.45%)d2.82(6.31%)	0.005215449	-	1.293159675 Hartree
67	RY*(2)C2 s(0.56%)p99.99(95.15%)d7.71(4.29%)	0.004272422	-	1.091375910 Hartree
68	RY*(3)C2 s(6.48%)p12.86(83.30%)d1.58(10.22%)	0.002267688	-	0.861653874 Hartree
69	RY*(4)C2 s(0.05%)p11.10(0.61%)d99.99(99.34%)	0.000652470	-	1.938915130 Hartree
70	RY*(5)C2 s(90.26%)p0.09(8.40%)d0.01(1.34%)	0.000491878	-	1.043934876 Hartree
71	RY*(6)C2 s(0.70%)p6.35(4.45%)d99.99(94.85%)	0.000215427	-	2.402210944 Hartree
72	RY*(7)C2 s(0.08%)p99.99(9.71%)d99.99(90.21%)	0.000143818	-	1.817668565 Hartree
73	RY*(8)C2 s(28.43%)p0.14(3.93%)d2.38(67.64%)	0.000071597	-	2.954712926 Hartree
74	RY*(9)C2 s(40.69%)p0.08(3.07%)d1.38(56.24%)	0.000050674	-	3.087229290 Hartree
75	RY*(10)C2 s(30.53%)p0.00(0.05%)d2.27(69.42%)	0.000015764	-	2.825070454 Hartree
76	RY*(1)C3 s(0.15%)p99.99(92.45%)d48.06(7.39%)	0.004913382	-	1.289008796 Hartree
77	RY*(2)C3 s(0.02%)p99.99(97.49%)d99.99(2.49%)	0.002425748	-	0.771868042 Hartree
78	RY*(3)C3 s(0.12%)p76.40(9.42%)d99.99(90.46%)	0.000627272	-	1.831670420 Hartree
79	RY*(4)C3 s(0.08%)p99.99(82.69%)d99.99(17.22%)	0.000455395	-	0.829851787 Hartree
80	RY*(5)C3 s(96.17%)p0.00(0.11%)d0.04(3.72%)	0.000245641	-	1.120920534 Hartree
81	RY*(6)C3 s(2.33%)p0.99(2.30%)d40.92(95.37%)	0.000092563	-	2.365813987 Hartree
82	RY*(7)C3 s(60.99%)p0.01(0.37%)d0.63(38.64%)	0.000046592	-	3.471561610 Hartree
83	RY*(8)C3 s(1.28%)p6.10(7.80%)d71.13(90.93%)	0.000009515	-	1.777022176 Hartree
84	RY*(9)C3 s(2.97%)p2.48(7.38%)d30.16(89.65%)	0.000016921	-	2.280008932 Hartree
85	RY*(10)C3 s(35.93%)p0.00(0.11%)d1.78(63.96%)	0.000007154	-	2.904937623 Hartree
86	RY*(1)C4 s(0.32%)p99.99(92.36%)d22.96(7.32%)	0.004849108	-	1.277946145 Hartree
87	RY*(2)C4 s(0.16%)p99.99(98.36%)d9.25(1.48%)	0.002917767	-	0.716971563 Hartree
88	RY*(3)C4 s(0.00%)p1.00(0.23%)d99.99(99.77%)	0.000635677	-	1.951132003 Hartree
89	RY*(4)C4 s(0.05%)p99.99(88.69%)d99.99(11.27%)	0.000416677	-	0.733612877 Hartree
90	RY*(5)C4 s(97.57%)p0.00(0.24%)d0.02(2.19%)	0.000251419	-	1.135723782 Hartree
91	RY*(6)C4 s(0.05%)p32.27(1.52%)d99.99(98.43%)	0.000101428	-	2.370679779 Hartree
92	RY*(7)C4 s(54.31%)p0.01(0.30%)d0.84(45.38%)	0.000046829	-	3.424160478 Hartree
93	RY*(8)C4 s(5.43%)p1.36(7.36%)d16.07(87.22%)	0.000013700	-	2.170765190 Hartree
94	RY*(9)C4 s(1.46%)p7.36(10.74%)d60.17(87.80%)	0.000000289	-	1.747253212 Hartree
95	RY*(10)C4 s(40.69%)p0.01(0.34%)d1.45(58.97%)	0.000006667	-	2.965037375 Hartree
96	RY*(1)C5 s(0.43%)p99.99(91.82%)d17.94(7.75%)	0.004701909	-	1.282821532 Hartree
97	RY*(2)C5 s(0.00%)p1.00(98.49%)d0.02(1.51%)	0.002706296	-	0.712383573 Hartree
98	RY*(3)C5 s(0.00%)p1.00(3.19%)d30.32(96.81%)	0.000609207	-	1.908794632 Hartree
99	RY*(4)C5 s(0.02%)p99.99(86.93%)d99.99(13.05%)	0.000471418	-	0.762691742 Hartree
100	RY*(5)C5 s(96.52%)p0.00(0.07%)d0.04(3.40%)	0.000222183	-	1.129764337 Hartree
101	RY*(6)C5 s(0.00%)p1.00(1.55%)d63.46(98.44%)	0.000102278	-	2.371810063 Hartree
102	RY*(7)C5 s(54.99%)p0.00(0.14%)d0.82(44.87%)	0.000046983	-	3.437210771 Hartree
103	RY*(8)C5 s(4.62%)p1.74(8.03%)d18.92(87.36%)	0.000013017	-	2.134233623 Hartree
104	RY*(9)C5 s(1.71%)p5.56(9.49%)d51.96(88.80%)	0.000000494	-	1.767821978 Hartree
105	RY*(10)C5 s(41.74%)p0.01(0.41%)d1.39(57.85%)	0.000005070	-	2.973018340 Hartree
106	RY*(1)C6 s(0.31%)p99.99(92.37%)d23.50(7.32%)	0.004874405	-	1.278565133 Hartree
107	RY*(2)C6 s(0.24%)p99.99(98.29%)d6.11(1.47%)	0.002941808	-	0.719283218 Hartree
108	RY*(3)C6 s(0.02%)p67.63(1.32%)d99.99(98.66%)	0.000644793	-	1.937053714 Hartree
109	RY*(4)C6 s(0.08%)p99.99(87.30%)d99.99(12.61%)	0.000396668	-	0.753218274 Hartree
110	RY*(5)C6 s(97.34%)p0.00(0.33%)d0.02(2.33%)	0.000263463	-	1.142155782 Hartree
111	RY*(6)C6 s(0.13%)p11.82(1.51%)d99.99(98.36%)	0.000102954	-	2.372530860 Hartree
112	RY*(7)C6 s(54.42%)p0.01(0.31%)d0.83(45.27%)	0.000046714	-	3.428146405 Hartree
113	RY*(8)C6 s(6.93%)p1.05(7.31%)d12.37(85.75%)	0.000012968	-	2.194475050 Hartree
114	RY*(9)C6 s(0.22%)p51.32(11.28%)d99.99(88.50%)	0.000000368	-	1.706914876 Hartree
115	RY*(10)C6 s(40.35%)p0.00(0.11%)d1.48(59.55%)	0.000006029	-	2.973089042 Hartree
116	RY*(1)C7 s(0.04%)p99.99(92.52%)d99.99(7.44%)	0.004760687	-	1.295343177 Hartree
117	RY*(2)C7 s(0.14%)p99.99(97.31%)d18.12(2.55%)	0.002569362	-	0.788675046 Hartree
118	RY*(3)C7 s(0.51%)p3.29(1.69%)d99.99(97.80%)	0.000597227	-	1.933519809 Hartree
119	RY*(4)C7 s(0.18%)p99.99(88.16%)d65.36(11.66%)	0.000412517	-	0.757626665 Hartree
120	RY*(5)C7 s(97.20%)p0.01(0.60%)d0.02(2.19%)	0.000282266	-	1.075748443 Hartree
121	RY*(6)C7 s(3.55%)p0.62(2.18%)d26.56(94.27%)	0.000091516	-	2.395178459 Hartree
122	RY*(7)C7 s(63.84%)p0.01(0.62%)d0.56(35.54%)	0.000044761	-	3.539901938 Hartree
123	RY*(8)C7 s(0.73%)p9.30(6.77%)d99.99(92.50%)	0.000027655	-	2.319179429 Hartree
124	RY*(9)C7 s(2.17%)p4.35(9.43%)d40.79(88.40%)	0.000010864	-	1.795420663 Hartree
125	RY*(10)C7 s(31.68%)p0.03(0.85%)d2.13(67.47%)	0.000008350	-	2.803244652 Hartree
126	RY*(1)H8 s(100.00%)	0.001353278	-	0.602291449 Hartree
127	RY*(1)H9 s(100.00%)	0.000879667	-	0.569516399 Hartree
128	RY*(1)H10 s(100.00%)	0.000840277	-	0.568396151 Hartree
129	RY*(1)H11 s(100.00%)	0.000876404	-	0.568407762 Hartree
130	RY*(1)H12 s(100.00%)	0.001077233	-	0.584469939 Hartree
131	RY*(1)C13 s(1.35%)p66.11(89.14%)d7.05(9.51%)	0.004132264	-	1.186592934 Hartree
132	RY*(2)C13 s(2.57%)p37.27(95.61%)d0.71(1.83%)	0.003066458	-	0.748525757 Hartree
133	RY*(3)C13 s(8.69%)p8.92(77.50%)d1.59(13.81%)	0.001898459	-	0.878785367 Hartree
134	RY*(4)C13 s(77.51%)p0.10(7.67%)d0.19(14.82%)	0.000552623	-	1.193879522 Hartree
135	RY*(5)C13 s(1.18%)p13.94(16.45%)d69.79(82.37%)	0.000111044	-	1.764554325 Hartree
136	RY*(6)C13 s(23.53%)p0.11(2.61%)d3.14(73.87%)	0.000119611	-	2.356773205 Hartree
137	RY*(7)C13 s(28.45%)p0.20(5.69%)d2.32(65.87%)	0.000038727	-	2.774428578 Hartree
138	RY*(8)C13 s(0.71%)p0.93(0.66%)d99.99(98.63%)	0.000016287	-	2.290566093 Hartree
139	RY*(9)C13 s(54.18%)p0.07(3.54%)d0.78(42.28%)	0.000002030	-	3.250583712 Hartree
140	RY*(10)C13 s(1.85%)p0.73(1.34%)d52.43(96.81%)	0.000001719	-	1.904500125 Hartree
141	RY*(1)C14 s(0.17%)p99.99(92.06%)d45.89(7.77%)	0.003755461	-	1.118618497 Hartree
142	RY*(2)C14 s(16.79%)p4.93(82.83%)d0.02(0.38%)	0.001177916	-	0.668626984 Hartree
143	RY*(3)C14 s(1.57%)p60.41(94.97%)d2.20(3.46%)	0.000155604	-	0.634626676 Hartree
144	RY*(4)C14 s(99.82%)p0.00(0.17%)d0.00(0.00%)	0.000005863	-	3.869447053 Hartree
145	RY*(5)C14 s(81.43%)p0.23(18.54%)d0.00(0.03%)	0.000011399	-	1.053046920 Hartree
146	RY*(6)C14 s(0.03%)p22.95(0.73%)d99.99(99.24%)	0.000006884	-	2.213438545 Hartree
147	RY*(7)C14 s(0.02%)p99.99(3.64%)d99.99(96.34%)	0.000011132	-	2.047158553 Hartree
148	RY*(8)C14 s(0.00%)p1.00(2.17%)d45.03(97.83%)	0.000004909	-	1.851824330 Hartree
149	RY*(9)C14 s(0.12%)p20.35(2.50%)d99.99(97.38%)	0.000001974	-	1.944865059 Hartree
150	RY*(10)C14 s(0.04%)p67.89(2.62%)d99.99(97.34%)	0.000009011	-	2.099068728 Hartree
151	RY*(1)H15 s(100.00%)	0.000963724	-	0.620794968 Hartree
152	RY*(1)H16 s(100.00%)	0.000716412	-	0.605944207 Hartree
153	RY*(1)H17 s(100.00%)	0.001270377	-	0.596186519 Hartree
154	RY*(1)H18 s(100.00%)	0.001592681	-	0.664335120 Hartree
155	RY*(1)H19 s(100.00%)	0.001469030	-	0.669654792 Hartree

Natural Bond Orbitals


Orbital	Description	NHOs	Occupancy	Spin	Energy	Actions
1	BD(1)C1-C2	1, 2	1.972218218	-	-0.602415458 Hartree
2	BD(1)C1-C13	3, 4	1.977957863	-	-0.611038282 Hartree
3	BD(1)C1-H18	5, 6	1.973041462	-	-0.488395883 Hartree
4	BD(1)C1-H19	7, 8	1.972148853	-	-0.488685757 Hartree
5	BD(1)C2-C3	9, 10	1.976139577	-	-0.679560569 Hartree
6	BD(2)C2-C3	11, 12	1.659084897	-	-0.234515777 Hartree
7	BD(1)C2-C7	13, 14	1.975014365	-	-0.675552279 Hartree
8	BD(1)C3-C4	15, 16	1.979549730	-	-0.679297283 Hartree
9	BD(1)C3-H12	17, 18	1.982341425	-	-0.510124030 Hartree
10	BD(1)C4-C5	19, 20	1.980702292	-	-0.680446503 Hartree
11	BD(2)C4-C5	21, 22	1.670263473	-	-0.236643854 Hartree
12	BD(1)C4-H11	23, 24	1.982893001	-	-0.511904187 Hartree
13	BD(1)C5-C6	25, 26	1.980853946	-	-0.678924937 Hartree
14	BD(1)C5-H10	27, 28	1.983141842	-	-0.512128337 Hartree
15	BD(1)C6-C7	29, 30	1.979711834	-	-0.679881780 Hartree
16	BD(2)C6-C7	31, 32	1.672340407	-	-0.236084626 Hartree
17	BD(1)C6-H9	33, 34	1.983030411	-	-0.511104558 Hartree
18	BD(1)C7-H8	35, 36	1.981861745	-	-0.507010487 Hartree
19	BD(1)C13-C14	37, 38	1.990494291	-	-0.730884192 Hartree
20	BD(2)C13-C14	39, 40	1.978853595	-	-0.264059671 Hartree
21	BD(1)C13-H17	41, 42	1.978924325	-	-0.506420351 Hartree
22	BD(1)C14-H15	43, 44	1.986416677	-	-0.512551833 Hartree
23	BD(1)C14-H16	45, 46	1.985721168	-	-0.512463263 Hartree
24	CR(1)C1	47	1.999222638	-	-10.051712476 Hartree
25	CR(1)C2	48	1.999002405	-	-10.042759816 Hartree
26	CR(1)C3	49	1.999022517	-	-10.034166602 Hartree
27	CR(1)C4	50	1.999099243	-	-10.038897985 Hartree
28	CR(1)C5	51	1.999095511	-	-10.038256714 Hartree
29	CR(1)C6	52	1.999102619	-	-10.038658944 Hartree
30	CR(1)C7	53	1.999023652	-	-10.032130279 Hartree
31	CR(1)C13	54	1.999102439	-	-10.047372170 Hartree
32	CR(1)C14	55	1.999095018	-	-10.039107286 Hartree
33	RY*(1)C1	56	0.006435932	-	1.021991587 Hartree
34	RY*(2)C1	57	0.001270389	-	1.025978928 Hartree
35	RY*(3)C1	58	0.000644123	-	1.550834771 Hartree
36	RY*(4)C1	59	0.000501650	-	0.762021073 Hartree
37	RY*(5)C1	60	0.000269187	-	2.004662741 Hartree
38	RY*(6)C1	61	0.000191852	-	1.865861768 Hartree
39	RY*(7)C1	62	0.000021984	-	2.345318852 Hartree
40	RY*(8)C1	63	0.000013898	-	2.022502721 Hartree
41	RY*(9)C1	64	0.000009766	-	4.106736750 Hartree
42	RY*(10)C1	65	0.000007080	-	1.843483132 Hartree
43	RY*(1)C2	66	0.005215449	-	1.293159675 Hartree
44	RY*(2)C2	67	0.004272422	-	1.091375910 Hartree
45	RY*(3)C2	68	0.002267688	-	0.861653874 Hartree
46	RY*(4)C2	69	0.000652470	-	1.938915130 Hartree
47	RY*(5)C2	70	0.000491878	-	1.043934876 Hartree
48	RY*(6)C2	71	0.000215427	-	2.402210944 Hartree
49	RY*(7)C2	72	0.000143818	-	1.817668565 Hartree
50	RY*(8)C2	73	0.000071597	-	2.954712926 Hartree
51	RY*(9)C2	74	0.000050674	-	3.087229290 Hartree
52	RY*(10)C2	75	0.000015764	-	2.825070454 Hartree
53	RY*(1)C3	76	0.004913382	-	1.289008796 Hartree
54	RY*(2)C3	77	0.002425748	-	0.771868042 Hartree
55	RY*(3)C3	78	0.000627272	-	1.831670420 Hartree
56	RY*(4)C3	79	0.000455395	-	0.829851787 Hartree
57	RY*(5)C3	80	0.000245641	-	1.120920534 Hartree
58	RY*(6)C3	81	0.000092563	-	2.365813987 Hartree
59	RY*(7)C3	82	0.000046592	-	3.471561610 Hartree
60	RY*(8)C3	83	0.000009515	-	1.777022176 Hartree
61	RY*(9)C3	84	0.000016921	-	2.280008932 Hartree
62	RY*(10)C3	85	0.000007154	-	2.904937623 Hartree
63	RY*(1)C4	86	0.004849108	-	1.277946145 Hartree
64	RY*(2)C4	87	0.002917767	-	0.716971563 Hartree
65	RY*(3)C4	88	0.000635677	-	1.951132003 Hartree
66	RY*(4)C4	89	0.000416677	-	0.733612877 Hartree
67	RY*(5)C4	90	0.000251419	-	1.135723782 Hartree
68	RY*(6)C4	91	0.000101428	-	2.370679779 Hartree
69	RY*(7)C4	92	0.000046829	-	3.424160478 Hartree
70	RY*(8)C4	93	0.000013700	-	2.170765190 Hartree
71	RY*(9)C4	94	0.000000289	-	1.747253212 Hartree
72	RY*(10)C4	95	0.000006667	-	2.965037375 Hartree
73	RY*(1)C5	96	0.004701909	-	1.282821532 Hartree
74	RY*(2)C5	97	0.002706296	-	0.712383573 Hartree
75	RY*(3)C5	98	0.000609207	-	1.908794632 Hartree
76	RY*(4)C5	99	0.000471418	-	0.762691742 Hartree
77	RY*(5)C5	100	0.000222183	-	1.129764337 Hartree
78	RY*(6)C5	101	0.000102278	-	2.371810063 Hartree
79	RY*(7)C5	102	0.000046983	-	3.437210771 Hartree
80	RY*(8)C5	103	0.000013017	-	2.134233623 Hartree
81	RY*(9)C5	104	0.000000494	-	1.767821978 Hartree
82	RY*(10)C5	105	0.000005070	-	2.973018340 Hartree
83	RY*(1)C6	106	0.004874405	-	1.278565133 Hartree
84	RY*(2)C6	107	0.002941808	-	0.719283218 Hartree
85	RY*(3)C6	108	0.000644793	-	1.937053714 Hartree
86	RY*(4)C6	109	0.000396668	-	0.753218274 Hartree
87	RY*(5)C6	110	0.000263463	-	1.142155782 Hartree
88	RY*(6)C6	111	0.000102954	-	2.372530860 Hartree
89	RY*(7)C6	112	0.000046714	-	3.428146405 Hartree
90	RY*(8)C6	113	0.000012968	-	2.194475050 Hartree
91	RY*(9)C6	114	0.000000368	-	1.706914876 Hartree
92	RY*(10)C6	115	0.000006029	-	2.973089042 Hartree
93	RY*(1)C7	116	0.004760687	-	1.295343177 Hartree
94	RY*(2)C7	117	0.002569362	-	0.788675046 Hartree
95	RY*(3)C7	118	0.000597227	-	1.933519809 Hartree
96	RY*(4)C7	119	0.000412517	-	0.757626665 Hartree
97	RY*(5)C7	120	0.000282266	-	1.075748443 Hartree
98	RY*(6)C7	121	0.000091516	-	2.395178459 Hartree
99	RY*(7)C7	122	0.000044761	-	3.539901938 Hartree
100	RY*(8)C7	123	0.000027655	-	2.319179429 Hartree
101	RY*(9)C7	124	0.000010864	-	1.795420663 Hartree
102	RY*(10)C7	125	0.000008350	-	2.803244652 Hartree
103	RY*(1)H8	126	0.001353278	-	0.602291449 Hartree
104	RY*(1)H9	127	0.000879667	-	0.569516399 Hartree
105	RY*(1)H10	128	0.000840277	-	0.568396151 Hartree
106	RY*(1)H11	129	0.000876404	-	0.568407762 Hartree
107	RY*(1)H12	130	0.001077233	-	0.584469939 Hartree
108	RY*(1)C13	131	0.004132264	-	1.186592934 Hartree
109	RY*(2)C13	132	0.003066458	-	0.748525757 Hartree
110	RY*(3)C13	133	0.001898459	-	0.878785367 Hartree
111	RY*(4)C13	134	0.000552623	-	1.193879522 Hartree
112	RY*(5)C13	135	0.000111044	-	1.764554325 Hartree
113	RY*(6)C13	136	0.000119611	-	2.356773205 Hartree
114	RY*(7)C13	137	0.000038727	-	2.774428578 Hartree
115	RY*(8)C13	138	0.000016287	-	2.290566093 Hartree
116	RY*(9)C13	139	0.000002030	-	3.250583712 Hartree
117	RY*(10)C13	140	0.000001719	-	1.904500125 Hartree
118	RY*(1)C14	141	0.003755461	-	1.118618497 Hartree
119	RY*(2)C14	142	0.001177916	-	0.668626984 Hartree
120	RY*(3)C14	143	0.000155604	-	0.634626676 Hartree
121	RY*(4)C14	144	0.000005863	-	3.869447053 Hartree
122	RY*(5)C14	145	0.000011399	-	1.053046920 Hartree
123	RY*(6)C14	146	0.000006884	-	2.213438545 Hartree
124	RY*(7)C14	147	0.000011132	-	2.047158553 Hartree
125	RY*(8)C14	148	0.000004909	-	1.851824330 Hartree
126	RY*(9)C14	149	0.000001974	-	1.944865059 Hartree
127	RY*(10)C14	150	0.000009011	-	2.099068728 Hartree
128	RY*(1)H15	151	0.000963724	-	0.620794968 Hartree
129	RY*(1)H16	152	0.000716412	-	0.605944207 Hartree
130	RY*(1)H17	153	0.001270377	-	0.596186519 Hartree
131	RY*(1)H18	154	0.001592681	-	0.664335120 Hartree
132	RY*(1)H19	155	0.001469030	-	0.669654792 Hartree
133	BD*(1)C1-C2		0.025012287	-	0.419918540 Hartree
134	BD*(1)C1-C13		0.019481342	-	0.430323828 Hartree
135	BD*(1)C1-H18		0.014756449	-	0.445616672 Hartree
136	BD*(1)C1-H19		0.013678828	-	0.443048629 Hartree
137	BD*(1)C2-C3		0.021660473	-	0.591307919 Hartree
138	BD*(2)C2-C3		0.342017479	β	0.049022917 Hartree
139	BD*(1)C2-C7		0.023262060	β	0.586532086 Hartree
140	BD*(1)C3-C4		0.014847053	β	0.590713810 Hartree
141	BD*(1)C3-H12		0.013485154	β	0.474506531 Hartree
142	BD*(1)C4-C5		0.015636416	β	0.591184897 Hartree
143	BD*(2)C4-C5		0.331913180	β	0.044812869 Hartree
144	BD*(1)C4-H11		0.012089730	β	0.480524504 Hartree
145	BD*(1)C5-C6		0.015808282	β	0.588494953 Hartree
146	BD*(1)C5-H10		0.012250774	β	0.481829042 Hartree
147	BD*(1)C6-C7		0.014604989	β	0.595720882 Hartree
148	BD*(2)C6-C7		0.322295047	β	0.046416720 Hartree
149	BD*(1)C6-H9		0.012204219	β	0.481337417 Hartree
150	BD*(1)C7-H8		0.013839635	β	0.482612681 Hartree
151	BD*(1)C13-C14		0.008432043	β	0.678280249 Hartree
152	BD*(2)C13-C14		0.028881214	β	0.058316963 Hartree
153	BD*(1)C13-H17		0.017397579	β	0.477050462 Hartree
154	BD*(1)C14-H15		0.010711812	β	0.475288573 Hartree
155	BD*(1)C14-H16		0.007327022	β	0.483499724 Hartree

Quote

OLD HORSE! OLD HORSE! WHAT BROUGHT YOU HERE? FROM SACARAP' TO PORTLAND PIER I'VE CARTED STONE THIS MANY A YEAR; TILL, KILLED BY BLOWS AND SORE ABUSE, THEY SALTED ME DOWN FOR SAILORS' USE. THE SAILORS THEY DO ME DESPISE; THEY TURN ME OVER AND DAMN MY EYES; CUT OFF MY MEAT, AND SCRAPE MY BONES, AND PITCH ME OVER TO DAVY JONES. SAILORS' COMPLAINT ABOUT THE BEEF SERVED ON SHIPBOARD, CIRCA 1835.