WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₁₂H₁₄
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-465.658650156 Hartree
Dipole Moment	0.2655 Debye
Server	default (2770060)
CPU time	222.4 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	1.7696965	0.05903072118
b	0.5032643	0.01678709009
c	0.4647403	0.01550206777

Molecular Orbitals

Display Range		- / 208
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-10.19897 Hartree
2	-	2	-10.19423 Hartree
3	-	2	-10.18847 Hartree
4	-	2	-10.18787 Hartree
5	-	2	-10.18744 Hartree
6	-	2	-10.18640 Hartree
7	-	2	-10.18615 Hartree
8	-	2	-10.18612 Hartree
9	-	2	-10.18604 Hartree
10	-	2	-10.18555 Hartree
11	-	2	-10.17543 Hartree
12	-	2	-10.17496 Hartree
13	-	2	-0.85556 Hartree
14	-	2	-0.81467 Hartree
15	-	2	-0.76922 Hartree
16	-	2	-0.74341 Hartree
17	-	2	-0.74049 Hartree
18	-	2	-0.70209 Hartree
19	-	2	-0.63716 Hartree
20	-	2	-0.60417 Hartree
21	-	2	-0.58413 Hartree
22	-	2	-0.55395 Hartree
23	-	2	-0.54848 Hartree
24	-	2	-0.50986 Hartree
25	-	2	-0.46804 Hartree
26	-	2	-0.46212 Hartree
27	-	2	-0.45214 Hartree
28	-	2	-0.44005 Hartree
29	-	2	-0.42613 Hartree
30	-	2	-0.41948 Hartree
31	-	2	-0.41376 Hartree
32	-	2	-0.40185 Hartree
33	-	2	-0.37810 Hartree
34	-	2	-0.37195 Hartree
35	-	2	-0.35231 Hartree
36	-	2	-0.34827 Hartree
37	-	2	-0.34266 Hartree
38	-	2	-0.32986 Hartree
39	-	2	-0.32193 Hartree
40	-	2	-0.25619 Hartree
41	-	2	-0.25108 Hartree
42	-	2	-0.24670 Hartree
43	-	2	-0.23612 Hartree
44	-	0	-0.00164 Hartree
45	-	0	0.00130 Hartree
46	-	0	0.02425 Hartree
47	-	0	0.03243 Hartree
48	-	0	0.09169 Hartree
49	-	0	0.09748 Hartree
50	-	0	0.11791 Hartree
51	-	0	0.12956 Hartree
52	-	0	0.13870 Hartree
53	-	0	0.14712 Hartree
54	-	0	0.15194 Hartree
55	-	0	0.16357 Hartree
56	-	0	0.16612 Hartree
57	-	0	0.17464 Hartree
58	-	0	0.17919 Hartree
59	-	0	0.18940 Hartree
60	-	0	0.19554 Hartree
61	-	0	0.20331 Hartree
62	-	0	0.23229 Hartree
63	-	0	0.24076 Hartree
64	-	0	0.25903 Hartree
65	-	0	0.29986 Hartree
66	-	0	0.30755 Hartree
67	-	0	0.31127 Hartree
68	-	0	0.33448 Hartree
69	-	0	0.33820 Hartree
70	-	0	0.35076 Hartree
71	-	0	0.37434 Hartree
72	-	0	0.38910 Hartree
73	-	0	0.46226 Hartree
74	-	0	0.48966 Hartree
75	-	0	0.50984 Hartree
76	-	0	0.51292 Hartree
77	-	0	0.51839 Hartree
78	-	0	0.53929 Hartree
79	-	0	0.54623 Hartree
80	-	0	0.55563 Hartree
81	-	0	0.55974 Hartree
82	-	0	0.57459 Hartree
83	-	0	0.58079 Hartree
84	-	0	0.59856 Hartree
85	-	0	0.60309 Hartree
86	-	0	0.61285 Hartree
87	-	0	0.61637 Hartree
88	-	0	0.61879 Hartree
89	-	0	0.62585 Hartree
90	-	0	0.63609 Hartree
91	-	0	0.65054 Hartree
92	-	0	0.65335 Hartree
93	-	0	0.67050 Hartree
94	-	0	0.67728 Hartree
95	-	0	0.68789 Hartree
96	-	0	0.71203 Hartree
97	-	0	0.71605 Hartree
98	-	0	0.74733 Hartree
99	-	0	0.77523 Hartree
100	-	0	0.79820 Hartree
101	-	0	0.81710 Hartree
102	-	0	0.83251 Hartree
103	-	0	0.83627 Hartree
104	-	0	0.84138 Hartree
105	-	0	0.84810 Hartree
106	-	0	0.85556 Hartree
107	-	0	0.86233 Hartree
108	-	0	0.87096 Hartree
109	-	0	0.87879 Hartree
110	-	0	0.88829 Hartree
111	-	0	0.91233 Hartree
112	-	0	0.92205 Hartree
113	-	0	0.93301 Hartree
114	-	0	0.93691 Hartree
115	-	0	0.94894 Hartree
116	-	0	0.95454 Hartree
117	-	0	0.98036 Hartree
118	-	0	0.99468 Hartree
119	-	0	1.01289 Hartree
120	-	0	1.01903 Hartree
121	-	0	1.06106 Hartree
122	-	0	1.10212 Hartree
123	-	0	1.10946 Hartree
124	-	0	1.13000 Hartree
125	-	0	1.16254 Hartree
126	-	0	1.17598 Hartree
127	-	0	1.17950 Hartree
128	-	0	1.22027 Hartree
129	-	0	1.26070 Hartree
130	-	0	1.31127 Hartree
131	-	0	1.32732 Hartree
132	-	0	1.35745 Hartree
133	-	0	1.37578 Hartree
134	-	0	1.42663 Hartree
135	-	0	1.43765 Hartree
136	-	0	1.45960 Hartree
137	-	0	1.47382 Hartree
138	-	0	1.48703 Hartree
139	-	0	1.50328 Hartree
140	-	0	1.51785 Hartree
141	-	0	1.54684 Hartree
142	-	0	1.56669 Hartree
143	-	0	1.61681 Hartree
144	-	0	1.64555 Hartree
145	-	0	1.64799 Hartree
146	-	0	1.71917 Hartree
147	-	0	1.76425 Hartree
148	-	0	1.77462 Hartree
149	-	0	1.80948 Hartree
150	-	0	1.83137 Hartree
151	-	0	1.84232 Hartree
152	-	0	1.88895 Hartree
153	-	0	1.90181 Hartree
154	-	0	1.90880 Hartree
155	-	0	1.92428 Hartree
156	-	0	1.93208 Hartree
157	-	0	1.96632 Hartree
158	-	0	1.98040 Hartree
159	-	0	2.01132 Hartree
160	-	0	2.04144 Hartree
161	-	0	2.04934 Hartree
162	-	0	2.06644 Hartree
163	-	0	2.10672 Hartree
164	-	0	2.12107 Hartree
165	-	0	2.14330 Hartree
166	-	0	2.14638 Hartree
167	-	0	2.16488 Hartree
168	-	0	2.17686 Hartree
169	-	0	2.21010 Hartree
170	-	0	2.24069 Hartree
171	-	0	2.25786 Hartree
172	-	0	2.27848 Hartree
173	-	0	2.31155 Hartree
174	-	0	2.31376 Hartree
175	-	0	2.34537 Hartree
176	-	0	2.36867 Hartree
177	-	0	2.40029 Hartree
178	-	0	2.45872 Hartree
179	-	0	2.49405 Hartree
180	-	0	2.52556 Hartree
181	-	0	2.55408 Hartree
182	-	0	2.59311 Hartree
183	-	0	2.62611 Hartree
184	-	0	2.64219 Hartree
185	-	0	2.66370 Hartree
186	-	0	2.72527 Hartree
187	-	0	2.74543 Hartree
188	-	0	2.75115 Hartree
189	-	0	2.77963 Hartree
190	-	0	2.79132 Hartree
191	-	0	2.82605 Hartree
192	-	0	2.85632 Hartree
193	-	0	2.91116 Hartree
194	-	0	2.97150 Hartree
195	-	0	3.07546 Hartree
196	-	0	3.41216 Hartree
197	-	0	4.09091 Hartree
198	-	0	4.10640 Hartree
199	-	0	4.11926 Hartree
200	-	0	4.15106 Hartree
201	-	0	4.16476 Hartree
202	-	0	4.22353 Hartree
203	-	0	4.33157 Hartree
204	-	0	4.37298 Hartree
205	-	0	4.40999 Hartree
206	-	0	4.42855 Hartree
207	-	0	4.58477 Hartree
208	-	0	4.71660 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.28091
2	C	-0.02310
3	C	-0.22700
4	C	-0.22613
5	C	-0.23945
6	C	-0.22604
7	C	-0.23322
8	H	0.23056
9	H	0.23557
10	H	0.23550
11	H	0.23578
12	H	0.23189
13	C	-0.20351
14	C	-0.42462
15	H	0.20889
16	H	0.21976
17	H	0.22154
18	C	-0.47054
19	C	-0.21045
20	C	-0.42842
21	H	0.21822
22	H	0.20846
23	H	0.21962
24	H	0.25115
25	H	0.23279
26	H	0.24365

Natural Atomic Orbitals

Display Range		- / 208
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999111329	-10.054559561 Hartree
2	C1 Val(2S)	0.964537298	-0.202019453 Hartree
3	C1 Ryd(3S)	0.000846428	1.533700637 Hartree
4	C1 Ryd(4S)	0.000021388	4.388605577 Hartree
5	C1 Val(2p)	1.042085722	-0.071577206 Hartree
6	C1 Ryd(3p)	0.002412983	0.781510203 Hartree
7	C1 Val(2p)	1.079376076	-0.078156424 Hartree
8	C1 Ryd(3p)	0.003845313	0.811851641 Hartree
9	C1 Val(2p)	1.179270886	-0.086627525 Hartree
10	C1 Ryd(3p)	0.005603618	0.985966366 Hartree
11	C1 Ryd(3d)	0.000758847	2.172517846 Hartree
12	C1 Ryd(3d)	0.000457437	2.084818440 Hartree
13	C1 Ryd(3d)	0.000961694	2.223865826 Hartree
14	C1 Ryd(3d)	0.000824001	2.232439806 Hartree
15	C1 Ryd(3d)	0.000797262	2.217854746 Hartree
16	C2 Cor(1S)	1.999003481	-10.041493386 Hartree
17	C2 Val(2S)	0.876269376	-0.131994010 Hartree
18	C2 Ryd(3S)	0.001064767	1.086790130 Hartree
19	C2 Ryd(4S)	0.000050137	4.321184139 Hartree
20	C2 Val(2p)	1.055218981	-0.037074294 Hartree
21	C2 Ryd(3p)	0.005551154	1.207988342 Hartree
22	C2 Val(2p)	1.004269510	-0.079404790 Hartree
23	C2 Ryd(3p)	0.003096944	0.805159139 Hartree
24	C2 Val(2p)	1.071455427	-0.050507463 Hartree
25	C2 Ryd(3p)	0.004131412	0.963002621 Hartree
26	C2 Ryd(3d)	0.000644645	2.074793662 Hartree
27	C2 Ryd(3d)	0.000738771	2.398082311 Hartree
28	C2 Ryd(3d)	0.000478244	2.220386028 Hartree
29	C2 Ryd(3d)	0.000532227	2.279393415 Hartree
30	C2 Ryd(3d)	0.000590809	2.210218315 Hartree
31	C3 Cor(1S)	1.999014389	-10.034663450 Hartree
32	C3 Val(2S)	0.950069918	-0.154137283 Hartree
33	C3 Ryd(3S)	0.000565166	1.252866832 Hartree
34	C3 Ryd(4S)	0.000044511	3.996142765 Hartree
35	C3 Val(2p)	1.080977384	-0.032746124 Hartree
36	C3 Ryd(3p)	0.003535259	0.811512099 Hartree
37	C3 Val(2p)	1.044351917	-0.087137291 Hartree
38	C3 Ryd(3p)	0.001510543	0.738335868 Hartree
39	C3 Val(2p)	1.139853944	-0.055246837 Hartree
40	C3 Ryd(3p)	0.004306417	0.978728452 Hartree
41	C3 Ryd(3d)	0.000548977	2.037946031 Hartree
42	C3 Ryd(3d)	0.000681576	2.311098408 Hartree
43	C3 Ryd(3d)	0.000537712	2.109085982 Hartree
44	C3 Ryd(3d)	0.000424222	2.324334666 Hartree
45	C3 Ryd(3d)	0.000579657	2.139692182 Hartree
46	C4 Cor(1S)	1.999095772	-10.039858346 Hartree
47	C4 Val(2S)	0.959959000	-0.162695245 Hartree
48	C4 Ryd(3S)	0.000573975	1.270841649 Hartree
49	C4 Ryd(4S)	0.000033934	3.953807928 Hartree
50	C4 Val(2p)	1.112647373	-0.035520085 Hartree
51	C4 Ryd(3p)	0.004752732	0.863889957 Hartree
52	C4 Val(2p)	1.018866549	-0.084270309 Hartree
53	C4 Ryd(3p)	0.001464401	0.676770792 Hartree
54	C4 Val(2p)	1.121767783	-0.052882772 Hartree
55	C4 Ryd(3p)	0.004188665	0.919610710 Hartree
56	C4 Ryd(3d)	0.000497545	2.014414691 Hartree
57	C4 Ryd(3d)	0.000818144	2.274230441 Hartree
58	C4 Ryd(3d)	0.000441625	2.133971169 Hartree
59	C4 Ryd(3d)	0.000491882	2.269676729 Hartree
60	C4 Ryd(3d)	0.000533354	2.130907981 Hartree
61	C5 Cor(1S)	1.999091227	-10.039139350 Hartree
62	C5 Val(2S)	0.961998569	-0.163776811 Hartree
63	C5 Ryd(3S)	0.000531398	1.256790316 Hartree
64	C5 Ryd(4S)	0.000033174	3.962489031 Hartree
65	C5 Val(2p)	1.190655932	-0.048160987 Hartree
66	C5 Ryd(3p)	0.005004549	1.111741455 Hartree
67	C5 Val(2p)	1.020887946	-0.083427654 Hartree
68	C5 Ryd(3p)	0.001477370	0.653755296 Hartree
69	C5 Val(2p)	1.053296502	-0.042179525 Hartree
70	C5 Ryd(3p)	0.003711781	0.686074266 Hartree
71	C5 Ryd(3d)	0.000419197	1.934134912 Hartree
72	C5 Ryd(3d)	0.000567691	2.288438705 Hartree
73	C5 Ryd(3d)	0.000438278	2.225269530 Hartree
74	C5 Ryd(3d)	0.000703173	2.163907953 Hartree
75	C5 Ryd(3d)	0.000633890	2.205995792 Hartree
76	C6 Cor(1S)	1.999098661	-10.040226974 Hartree
77	C6 Val(2S)	0.959463846	-0.162738839 Hartree
78	C6 Ryd(3S)	0.000612306	1.266334700 Hartree
79	C6 Ryd(4S)	0.000032558	3.958913901 Hartree
80	C6 Val(2p)	1.076724613	-0.030814128 Hartree
81	C6 Ryd(3p)	0.004589748	0.747065987 Hartree
82	C6 Val(2p)	1.035115032	-0.086890434 Hartree
83	C6 Ryd(3p)	0.001574967	0.729488755 Hartree
84	C6 Val(2p)	1.141616372	-0.055984228 Hartree
85	C6 Ryd(3p)	0.004420855	0.982615414 Hartree
86	C6 Ryd(3d)	0.000567390	2.035328538 Hartree
87	C6 Ryd(3d)	0.000671741	2.305935079 Hartree
88	C6 Ryd(3d)	0.000550275	2.078998661 Hartree
89	C6 Ryd(3d)	0.000419810	2.301237837 Hartree
90	C6 Ryd(3d)	0.000582843	2.101863275 Hartree
91	C7 Cor(1S)	1.999016643	-10.035357660 Hartree
92	C7 Val(2S)	0.947777478	-0.153798800 Hartree
93	C7 Ryd(3S)	0.000603571	1.197205467 Hartree
94	C7 Ryd(4S)	0.000049375	4.063775154 Hartree
95	C7 Val(2p)	1.119286690	-0.042358431 Hartree
96	C7 Ryd(3p)	0.003687923	0.938319543 Hartree
97	C7 Val(2p)	1.030912107	-0.085887080 Hartree
98	C7 Ryd(3p)	0.001329551	0.697923487 Hartree
99	C7 Val(2p)	1.123905408	-0.051951143 Hartree
100	C7 Ryd(3p)	0.003901617	0.924014206 Hartree
101	C7 Ryd(3d)	0.000490628	2.021876794 Hartree
102	C7 Ryd(3d)	0.000833102	2.284288214 Hartree
103	C7 Ryd(3d)	0.000437245	2.170255060 Hartree
104	C7 Ryd(3d)	0.000476981	2.289617943 Hartree
105	C7 Ryd(3d)	0.000513243	2.172517672 Hartree
106	H8 Val(1S)	0.768442194	0.091654909 Hartree
107	H8 Ryd(2S)	0.000998674	0.622767693 Hartree
108	H9 Val(1S)	0.763553672	0.097082429 Hartree
109	H9 Ryd(2S)	0.000878464	0.568028321 Hartree
110	H10 Val(1S)	0.763667690	0.098105109 Hartree
111	H10 Ryd(2S)	0.000836703	0.567840192 Hartree
112	H11 Val(1S)	0.763339969	0.097372554 Hartree
113	H11 Ryd(2S)	0.000878585	0.568182463 Hartree
114	H12 Val(1S)	0.767071146	0.093100158 Hartree
115	H12 Ryd(2S)	0.001040760	0.588104319 Hartree
116	C13 Cor(1S)	1.999079760	-10.041021573 Hartree
117	C13 Val(2S)	0.969986519	-0.178334652 Hartree
118	C13 Ryd(3S)	0.002210220	1.034600280 Hartree
119	C13 Ryd(4S)	0.000048548	4.278007543 Hartree
120	C13 Val(2p)	0.992239014	-0.083041956 Hartree
121	C13 Ryd(3p)	0.002877014	0.693302843 Hartree
122	C13 Val(2p)	1.080163518	-0.047264498 Hartree
123	C13 Ryd(3p)	0.004573458	0.750019852 Hartree
124	C13 Val(2p)	1.145717094	-0.039775379 Hartree
125	C13 Ryd(3p)	0.003556223	1.007880420 Hartree
126	C13 Ryd(3d)	0.000631008	2.215877245 Hartree
127	C13 Ryd(3d)	0.000187605	1.933228418 Hartree
128	C13 Ryd(3d)	0.000681500	2.272749800 Hartree
129	C13 Ryd(3d)	0.000665296	2.212991051 Hartree
130	C13 Ryd(3d)	0.000892313	2.234426856 Hartree
131	C14 Cor(1S)	1.999076731	-10.035212724 Hartree
132	C14 Val(2S)	1.051070565	-0.202609823 Hartree
133	C14 Ryd(3S)	0.000770955	1.173034236 Hartree
134	C14 Ryd(4S)	0.000009243	3.897196007 Hartree
135	C14 Val(2p)	1.039788962	-0.089973362 Hartree
136	C14 Ryd(3p)	0.001392929	0.598535755 Hartree
137	C14 Val(2p)	1.118153470	-0.041085496 Hartree
138	C14 Ryd(3p)	0.002493989	0.565151470 Hartree
139	C14 Val(2p)	1.205323935	-0.038487516 Hartree
140	C14 Ryd(3p)	0.003726077	0.939631583 Hartree
141	C14 Ryd(3d)	0.000575447	2.124333033 Hartree
142	C14 Ryd(3d)	0.000185019	1.807737368 Hartree
143	C14 Ryd(3d)	0.000796835	2.217039616 Hartree
144	C14 Ryd(3d)	0.000536435	2.119968599 Hartree
145	C14 Ryd(3d)	0.000719807	2.136588440 Hartree
146	H15 Val(1S)	0.790162242	0.086274411 Hartree
147	H15 Ryd(2S)	0.000950856	0.625738204 Hartree
148	H16 Val(1S)	0.779490873	0.094383966 Hartree
149	H16 Ryd(2S)	0.000744723	0.610251917 Hartree
150	H17 Val(1S)	0.777259728	0.091970110 Hartree
151	H17 Ryd(2S)	0.001195848	0.631652913 Hartree
152	C18 Cor(1S)	1.999247842	-10.050518585 Hartree
153	C18 Val(2S)	1.034821316	-0.228522875 Hartree
154	C18 Ryd(3S)	0.000877947	1.397598876 Hartree
155	C18 Ryd(4S)	0.000021390	4.303569238 Hartree
156	C18 Val(2p)	1.072152188	-0.070121616 Hartree
157	C18 Ryd(3p)	0.002752246	0.745177419 Hartree
158	C18 Val(2p)	1.109760407	-0.075119041 Hartree
159	C18 Ryd(3p)	0.001379858	0.642013546 Hartree
160	C18 Val(2p)	1.241493488	-0.085563675 Hartree
161	C18 Ryd(3p)	0.004428007	0.902336868 Hartree
162	C18 Ryd(3d)	0.000711404	2.131044724 Hartree
163	C18 Ryd(3d)	0.000494815	2.040659736 Hartree
164	C18 Ryd(3d)	0.001067976	2.154008737 Hartree
165	C18 Ryd(3d)	0.000678333	2.198853400 Hartree
166	C18 Ryd(3d)	0.000648312	2.132865593 Hartree
167	C19 Cor(1S)	1.999109160	-10.042067376 Hartree
168	C19 Val(2S)	0.973945558	-0.179757027 Hartree
169	C19 Ryd(3S)	0.001621348	1.039868325 Hartree
170	C19 Ryd(4S)	0.000040864	4.207590087 Hartree
171	C19 Val(2p)	1.052670592	-0.027611490 Hartree
172	C19 Ryd(3p)	0.004378021	0.751078376 Hartree
173	C19 Val(2p)	1.030913989	-0.081489571 Hartree
174	C19 Ryd(3p)	0.002880665	0.748263643 Hartree
175	C19 Val(2p)	1.138444261	-0.056292759 Hartree
176	C19 Ryd(3p)	0.003457154	0.908893590 Hartree
177	C19 Ryd(3d)	0.000629864	2.069469562 Hartree
178	C19 Ryd(3d)	0.000614704	2.290034470 Hartree
179	C19 Ryd(3d)	0.000611908	2.074418075 Hartree
180	C19 Ryd(3d)	0.000499560	2.304816956 Hartree
181	C19 Ryd(3d)	0.000627754	2.058590569 Hartree
182	C20 Cor(1S)	1.999091454	-10.035321731 Hartree
183	C20 Val(2S)	1.052961882	-0.203317610 Hartree
184	C20 Ryd(3S)	0.000752241	1.173319259 Hartree
185	C20 Ryd(4S)	0.000007957	3.888047137 Hartree
186	C20 Val(2p)	1.168529769	-0.033339737 Hartree
187	C20 Ryd(3p)	0.003069072	0.724942725 Hartree
188	C20 Val(2p)	1.057674844	-0.085580913 Hartree
189	C20 Ryd(3p)	0.001606665	0.632400317 Hartree
190	C20 Val(2p)	1.138999558	-0.049980565 Hartree
191	C20 Ryd(3p)	0.002912245	0.735729629 Hartree
192	C20 Ryd(3d)	0.000424879	1.947640854 Hartree
193	C20 Ryd(3d)	0.000545163	2.199212989 Hartree
194	C20 Ryd(3d)	0.000575075	2.062376511 Hartree
195	C20 Ryd(3d)	0.000665530	2.159328300 Hartree
196	C20 Ryd(3d)	0.000599404	2.026755883 Hartree
197	H21 Val(1S)	0.781056926	0.093989540 Hartree
198	H21 Ryd(2S)	0.000728050	0.609798092 Hartree
199	H22 Val(1S)	0.790587290	0.086776645 Hartree
200	H22 Ryd(2S)	0.000951896	0.624850936 Hartree
201	H23 Val(1S)	0.779108274	0.091328097 Hartree
202	H23 Ryd(2S)	0.001268201	0.611843469 Hartree
203	H24 Val(1S)	0.747346093	0.091550808 Hartree
204	H24 Ryd(2S)	0.001499573	0.663882271 Hartree
205	H25 Val(1S)	0.765659968	0.085848160 Hartree
206	H25 Ryd(2S)	0.001549340	0.707992414 Hartree
207	H26 Val(1S)	0.754230039	0.088383040 Hartree
208	H26 Ryd(2S)	0.002122317	0.701366844 Hartree

Natural Hybrid Orbitals

Display Range		- / 208
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(26.37%)p2.79(73.58%)d0.00(0.05%)	0.997842538	-0.087910146 Hartree
2	BD(1)C2(C1) 2s(31.51%)p2.17(68.46%)d0.00(0.03%)	0.996990475	-0.091863429 Hartree
3	BD(1)C1(C13) 1s(26.20%)p2.81(73.75%)d0.00(0.05%)	1.023957330	-0.098905535 Hartree
4	BD(1)C13(C1) 13s(32.67%)p2.06(67.29%)d0.00(0.04%)	0.973778878	-0.079443172 Hartree
5	BD(1)C1(C18) 1s(25.15%)p2.97(74.81%)d0.00(0.04%)	1.009265282	-0.107666595 Hartree
6	BD(1)C18(C1) 18s(26.45%)p2.78(73.51%)d0.00(0.04%)	0.980728948	-0.098643990 Hartree
7	BD(1)C1(H26) 1s(22.30%)p3.48(77.64%)d0.00(0.07%)	1.237285499	-0.128666118 Hartree
8	BD(1)H26(C1) 26s(100.00%)	0.754219749	0.090472481 Hartree
9	BD(1)C2(C3) 2s(34.57%)p1.89(65.39%)d0.00(0.04%)	1.014603713	-0.054758554 Hartree
10	BD(1)C3(C2) 3s(35.44%)p1.82(64.52%)d0.00(0.04%)	0.981861215	-0.036478480 Hartree
11	BD(2)C2(C3) 2s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.985834804	-0.089215922 Hartree
12	BD(2)C3(C2) 3s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.007074646	-0.096758836 Hartree
13	BD(1)C2(C7) 2s(33.89%)p1.95(66.07%)d0.00(0.04%)	1.012234081	-0.056841947 Hartree
14	BD(1)C7(C2) 7s(35.25%)p1.84(64.71%)d0.00(0.04%)	0.985916406	-0.039275896 Hartree
15	BD(1)C3(C4) 3s(35.42%)p1.82(64.54%)d0.00(0.04%)	1.001610128	-0.048115708 Hartree
16	BD(1)C4(C3) 4s(35.23%)p1.84(64.73%)d0.00(0.04%)	0.992599994	-0.042191223 Hartree
17	BD(1)C3(H12) 3s(29.10%)p2.43(70.85%)d0.00(0.05%)	1.228455363	-0.131089704 Hartree
18	BD(1)H12(C3) 12s(100.00%)	0.767068532	0.094081811 Hartree
19	BD(1)C4(C5) 4s(35.26%)p1.83(64.70%)d0.00(0.04%)	0.999081004	-0.046787158 Hartree
20	BD(1)C5(C4) 5s(35.15%)p1.84(64.81%)d0.00(0.04%)	0.997212267	-0.045205099 Hartree
21	BD(2)C4(C5) 4s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.994582517	-0.096910446 Hartree
22	BD(2)C5(C4) 5s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.005677982	-0.097231431 Hartree
23	BD(1)C4(H11) 4s(29.47%)p2.39(70.47%)d0.00(0.05%)	1.231534291	-0.131552688 Hartree
24	BD(1)H11(C4) 11s(100.00%)	0.763338484	0.098120034 Hartree
25	BD(1)C5(C6) 5s(35.10%)p1.85(64.86%)d0.00(0.04%)	0.996947706	-0.045572951 Hartree
26	BD(1)C6(C5) 6s(35.23%)p1.84(64.73%)d0.00(0.04%)	0.999483432	-0.047719134 Hartree
27	BD(1)C5(H10) 5s(29.71%)p2.36(70.24%)d0.00(0.05%)	1.231657842	-0.131528017 Hartree
28	BD(1)H10(C5) 10s(100.00%)	0.763666286	0.098832600 Hartree
29	BD(1)C6(C7) 6s(35.27%)p1.83(64.69%)d0.00(0.04%)	0.991502663	-0.041803769 Hartree
30	BD(1)C7(C6) 7s(35.57%)p1.81(64.39%)d0.00(0.04%)	1.002940017	-0.048153832 Hartree
31	BD(2)C6(C7) 6s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.994981338	-0.097000949 Hartree
32	BD(2)C7(C6) 7s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.009845711	-0.098609218 Hartree
33	BD(1)C6(H9) 6s(29.46%)p2.39(70.49%)d0.00(0.05%)	1.231518426	-0.131750953 Hartree
34	BD(1)H9(C6) 9s(100.00%)	0.763552215	0.097822721 Hartree
35	BD(1)C7(H8) 7s(29.13%)p2.43(70.81%)d0.00(0.05%)	1.226751475	-0.131603518 Hartree
36	BD(1)H8(C7) 8s(100.00%)	0.768439774	0.092610883 Hartree
37	BD(1)C13(C14) 13s(39.24%)p1.55(60.73%)d0.00(0.03%)	1.018077178	-0.035920178 Hartree
38	BD(1)C14(C13) 14s(39.65%)p1.52(60.31%)d0.00(0.04%)	0.979669212	-0.008078747 Hartree
39	BD(2)C13(C14) 13s(0.05%)p99.99(99.88%)d1.41(0.07%)	0.982815665	-0.093546860 Hartree
40	BD(2)C14(C13) 14s(0.05%)p99.99(99.88%)d1.35(0.07%)	1.020729793	-0.102966041 Hartree
41	BD(1)C13(H17) 13s(28.00%)p2.57(71.94%)d0.00(0.06%)	1.218713535	-0.124410809 Hartree
42	BD(1)H17(C13) 17s(100.00%)	0.777255585	0.093243869 Hartree
43	BD(1)C14(H15) 14s(29.97%)p2.34(69.97%)d0.00(0.06%)	1.206571322	-0.119854162 Hartree
44	BD(1)H15(C14) 15s(100.00%)	0.790158809	0.087434919 Hartree
45	BD(1)C14(H16) 14s(30.33%)p2.30(69.61%)d0.00(0.06%)	1.213193432	-0.118676865 Hartree
46	BD(1)H16(C14) 16s(100.00%)	0.779489727	0.095067123 Hartree
47	BD(1)C18(C19) 18s(27.78%)p2.60(72.18%)d0.00(0.05%)	1.015130880	-0.090959627 Hartree
48	BD(1)C19(C18) 19s(32.93%)p2.04(67.03%)d0.00(0.04%)	0.983988252	-0.077728005 Hartree
49	BD(1)C18(H24) 18s(22.59%)p3.42(77.35%)d0.00(0.07%)	1.236932818	-0.126575588 Hartree
50	BD(1)H24(C18) 24s(100.00%)	0.747341426	0.092995132 Hartree
51	BD(1)C18(H25) 18s(23.18%)p3.31(76.76%)d0.00(0.06%)	1.229127821	-0.127463432 Hartree
52	BD(1)H25(C18) 25s(100.00%)	0.765654952	0.087317563 Hartree
53	BD(1)C19(C20) 19s(38.97%)p1.57(60.99%)d0.00(0.03%)	1.016487162	-0.034375363 Hartree
54	BD(1)C20(C19) 20s(39.55%)p1.53(60.41%)d0.00(0.04%)	0.982338668	-0.009160391 Hartree
55	BD(2)C19(C20) 19s(0.14%)p99.99(99.79%)d0.49(0.07%)	0.983482170	-0.094107749 Hartree
56	BD(2)C20(C19) 20s(0.15%)p99.99(99.78%)d0.45(0.07%)	1.023127224	-0.103169104 Hartree
57	BD(1)C19(H23) 19s(27.94%)p2.58(72.00%)d0.00(0.06%)	1.217228865	-0.122505872 Hartree
58	BD(1)H23(C19) 23s(100.00%)	0.779103699	0.092662526 Hartree
59	BD(1)C20(H21) 20s(30.33%)p2.29(69.61%)d0.00(0.06%)	1.212277303	-0.118094561 Hartree
60	BD(1)H21(C20) 21s(100.00%)	0.781055830	0.094656696 Hartree
61	BD(1)C20(H22) 20s(29.97%)p2.34(69.97%)d0.00(0.06%)	1.206403026	-0.119276182 Hartree
62	BD(1)H22(C20) 22s(100.00%)	0.790583879	0.087933675 Hartree
63	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999110355	-10.054418650 Hartree
64	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999000196	-10.041650366 Hartree
65	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999018606	-10.035073456 Hartree
66	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999099045	-10.040211455 Hartree
67	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999094434	-10.039515553 Hartree
68	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999101921	-10.040576991 Hartree
69	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999020566	-10.035758781 Hartree
70	CR(1)C13 s(100.00%)p0.00(0.00%)	1.999081899	-10.041199782 Hartree
71	CR(1)C14 s(100.00%)p0.00(0.00%)	1.999084963	-10.035588052 Hartree
72	CR(1)C18 s(100.00%)p0.00(0.00%)	1.999246735	-10.050260578 Hartree
73	CR(1)C19 s(100.00%)p0.00(0.00%)	1.999112126	-10.042358933 Hartree
74	CR(1)C20 s(100.00%)p0.00(0.00%)	1.999099305	-10.035690173 Hartree
75	RY*(1)C1 s(2.32%)p40.64(94.14%)d1.53(3.54%)	0.007245350	1.166133212 Hartree
76	RY*(2)C1 s(1.48%)p64.34(95.22%)d2.23(3.30%)	0.003073999	0.874101266 Hartree
77	RY*(3)C1 s(0.01%)p1.00(86.19%)d0.16(13.81%)	0.001468284	0.917090328 Hartree
78	RY*(4)C1 s(0.55%)p6.54(3.58%)d99.99(95.87%)	0.000583813	2.145426593 Hartree
79	RY*(5)C1 s(0.02%)p81.14(1.28%)d99.99(98.70%)	0.000485150	2.130940658 Hartree
80	RY*(6)C1 s(82.85%)p0.07(5.43%)d0.14(11.72%)	0.000378886	1.523353328 Hartree
81	RY*(7)C1 s(11.55%)p0.50(5.83%)d7.15(82.62%)	0.000100656	2.052468760 Hartree
82	RY*(8)C1 s(1.13%)p4.81(5.44%)d82.64(93.43%)	0.000074953	2.050066931 Hartree
83	RY*(9)C1 s(37.61%)p0.04(1.63%)d1.62(60.76%)	0.000029237	3.039365135 Hartree
84	RY*(10)C1 s(62.47%)p0.02(1.48%)d0.58(36.05%)	0.000008950	3.518811750 Hartree
85	RY*(1)C2 s(1.53%)p60.58(92.58%)d3.85(5.89%)	0.005460831	1.298672443 Hartree
86	RY*(2)C2 s(1.02%)p92.50(94.31%)d4.58(4.67%)	0.004269941	1.111845225 Hartree
87	RY*(3)C2 s(0.31%)p99.99(90.37%)d30.13(9.32%)	0.002818462	0.859193650 Hartree
88	RY*(4)C2 s(94.89%)p0.02(2.28%)d0.03(2.83%)	0.000748188	1.151109336 Hartree
89	RY*(5)C2 s(0.95%)p0.77(0.73%)d99.99(98.32%)	0.000644816	1.933420432 Hartree
90	RY*(6)C2 s(0.80%)p5.87(4.72%)d99.99(94.48%)	0.000217172	2.405894713 Hartree
91	RY*(7)C2 s(1.01%)p8.81(8.89%)d89.27(90.10%)	0.000128787	1.869762114 Hartree
92	RY*(8)C2 s(16.94%)p0.23(3.93%)d4.67(79.13%)	0.000072611	2.737368509 Hartree
93	RY*(9)C2 s(49.46%)p0.04(2.06%)d0.98(48.49%)	0.000053937	3.306798183 Hartree
94	RY*(10)C2 s(33.12%)p0.01(0.26%)d2.01(66.62%)	0.000017870	2.886789772 Hartree
95	RY*(1)C3 s(0.18%)p99.99(92.62%)d39.62(7.20%)	0.005051272	1.290029331 Hartree
96	RY*(2)C3 s(0.02%)p99.99(97.35%)d99.99(2.63%)	0.002382919	0.783470466 Hartree
97	RY*(3)C3 s(0.01%)p1.00(16.18%)d5.18(83.82%)	0.000643132	1.742716591 Hartree
98	RY*(4)C3 s(0.04%)p99.99(76.60%)d99.99(23.36%)	0.000472926	0.919262115 Hartree
99	RY*(5)C3 s(96.54%)p0.00(0.12%)d0.03(3.34%)	0.000255303	1.121968503 Hartree
100	RY*(6)C3 s(2.22%)p1.09(2.42%)d43.03(95.37%)	0.000093268	2.369745772 Hartree
101	RY*(7)C3 s(59.04%)p0.01(0.43%)d0.69(40.53%)	0.000047717	3.424152327 Hartree
102	RY*(8)C3 s(27.08%)p0.10(2.81%)d2.59(70.11%)	0.000008991	2.602862713 Hartree
103	RY*(9)C3 s(9.82%)p0.49(4.82%)d8.69(85.36%)	0.000012591	2.305560364 Hartree
104	RY*(10)C3 s(5.10%)p1.33(6.78%)d17.27(88.12%)	0.000013516	2.123560301 Hartree
105	RY*(1)C4 s(0.31%)p99.99(92.32%)d23.72(7.36%)	0.004831022	1.278792887 Hartree
106	RY*(2)C4 s(0.22%)p99.99(98.34%)d6.62(1.45%)	0.002927342	0.715839892 Hartree
107	RY*(3)C4 s(0.00%)p1.00(0.05%)d99.99(99.95%)	0.000638307	1.953203523 Hartree
108	RY*(4)C4 s(0.03%)p99.99(89.13%)d99.99(10.84%)	0.000413803	0.727851992 Hartree
109	RY*(5)C4 s(97.68%)p0.00(0.27%)d0.02(2.05%)	0.000255592	1.140751990 Hartree
110	RY*(6)C4 s(0.06%)p23.95(1.49%)d99.99(98.45%)	0.000102318	2.370500438 Hartree
111	RY*(7)C4 s(53.33%)p0.01(0.33%)d0.87(46.34%)	0.000046534	3.402636950 Hartree
112	RY*(8)C4 s(7.53%)p0.97(7.31%)d11.30(85.16%)	0.000013846	2.210816536 Hartree
113	RY*(9)C4 s(37.94%)p0.02(0.81%)d1.61(61.26%)	0.000006322	2.894902497 Hartree
114	RY*(10)C4 s(2.94%)p3.43(10.09%)d29.60(86.97%)	0.000000799	1.795251554 Hartree
115	RY*(1)C5 s(0.43%)p99.99(91.78%)d17.94(7.79%)	0.004685191	1.282883767 Hartree
116	RY*(2)C5 s(0.00%)p1.00(98.52%)d0.02(1.48%)	0.002699415	0.710345675 Hartree
117	RY*(3)C5 s(0.00%)p1.00(4.09%)d23.44(95.91%)	0.000605036	1.895473851 Hartree
118	RY*(4)C5 s(0.00%)p1.00(86.21%)d0.16(13.79%)	0.000480594	0.772292847 Hartree
119	RY*(5)C5 s(96.55%)p0.00(0.06%)d0.04(3.39%)	0.000222633	1.131437253 Hartree
120	RY*(6)C5 s(0.00%)p1.00(1.53%)d64.43(98.47%)	0.000101813	2.371636402 Hartree
121	RY*(7)C5 s(54.59%)p0.00(0.15%)d0.83(45.26%)	0.000046917	3.426644779 Hartree
122	RY*(8)C5 s(40.21%)p0.06(2.50%)d1.43(57.30%)	0.000007032	2.889564925 Hartree
123	RY*(9)C5 s(8.02%)p0.72(5.78%)d10.74(86.20%)	0.000010252	2.234693487 Hartree
124	RY*(10)C5 s(0.23%)p41.44(9.53%)d99.99(90.24%)	0.000001563	1.755992993 Hartree
125	RY*(1)C6 s(0.27%)p99.99(92.51%)d26.55(7.21%)	0.004931049	1.273585603 Hartree
126	RY*(2)C6 s(0.40%)p99.99(98.14%)d3.68(1.46%)	0.002983127	0.717129930 Hartree
127	RY*(3)C6 s(0.00%)p1.00(8.74%)d10.44(91.26%)	0.000672148	1.834946800 Hartree
128	RY*(4)C6 s(0.02%)p99.99(80.97%)d99.99(19.01%)	0.000420309	0.841479961 Hartree
129	RY*(5)C6 s(97.64%)p0.00(0.40%)d0.02(1.97%)	0.000277485	1.146822307 Hartree
130	RY*(6)C6 s(0.10%)p15.36(1.52%)d99.99(98.38%)	0.000103009	2.367699345 Hartree
131	RY*(7)C6 s(52.49%)p0.01(0.33%)d0.90(47.18%)	0.000046116	3.384267408 Hartree
132	RY*(8)C6 s(3.95%)p1.95(7.69%)d22.38(88.36%)	0.000004626	1.970945133 Hartree
133	RY*(9)C6 s(43.77%)p0.04(1.64%)d1.25(54.59%)	0.000006381	2.971971383 Hartree
134	RY*(10)C6 s(1.40%)p5.84(8.20%)d64.38(90.39%)	0.000008984	1.981131470 Hartree
135	RY*(1)C7 s(0.09%)p99.99(92.40%)d86.50(7.51%)	0.004665101	1.289100393 Hartree
136	RY*(2)C7 s(0.22%)p99.99(97.37%)d11.07(2.41%)	0.002475074	0.803599057 Hartree
137	RY*(3)C7 s(0.14%)p16.28(2.22%)d99.99(97.64%)	0.000614651	1.929625636 Hartree
138	RY*(4)C7 s(0.13%)p99.99(92.58%)d56.96(7.29%)	0.000496299	0.721558996 Hartree
139	RY*(5)C7 s(99.07%)p0.00(0.44%)d0.01(0.50%)	0.000284348	1.067333970 Hartree
140	RY*(6)C7 s(3.29%)p0.67(2.18%)d28.78(94.53%)	0.000096758	2.439126037 Hartree
141	RY*(7)C7 s(59.36%)p0.02(1.06%)d0.67(39.58%)	0.000046221	3.409498915 Hartree
142	RY*(8)C7 s(0.08%)p63.96(5.21%)d99.99(94.71%)	0.000029291	1.811046630 Hartree
143	RY*(9)C7 s(1.06%)p5.69(6.03%)d87.61(92.91%)	0.000030685	2.346802334 Hartree
144	RY*(10)C7 s(36.63%)p0.02(0.62%)d1.71(62.75%)	0.000008958	2.926149704 Hartree
145	RY*(1)H8 s(100.00%)	0.001001093	0.621811719 Hartree
146	RY*(1)H9 s(100.00%)	0.000879921	0.567288029 Hartree
147	RY*(1)H10 s(100.00%)	0.000838106	0.567112701 Hartree
148	RY*(1)H11 s(100.00%)	0.000880069	0.567434984 Hartree
149	RY*(1)H12 s(100.00%)	0.001043375	0.587122667 Hartree
150	RY*(1)C13 s(2.14%)p41.09(87.91%)d4.65(9.95%)	0.004001252	1.191468721 Hartree
151	RY*(2)C13 s(1.12%)p86.63(96.61%)d2.04(2.28%)	0.003230176	0.774423015 Hartree
152	RY*(3)C13 s(1.45%)p60.11(87.06%)d7.94(11.50%)	0.002502576	0.854256560 Hartree
153	RY*(4)C13 s(92.25%)p0.04(3.39%)d0.05(4.36%)	0.001024306	1.122638578 Hartree
154	RY*(5)C13 s(13.85%)p0.18(2.44%)d6.04(83.70%)	0.000145299	2.398043731 Hartree
155	RY*(6)C13 s(0.55%)p20.01(10.99%)d99.99(88.46%)	0.000063679	1.942143150 Hartree
156	RY*(7)C13 s(1.16%)p2.89(3.36%)d82.15(95.48%)	0.000028440	2.287334424 Hartree
157	RY*(8)C13 s(21.65%)p0.25(5.36%)d3.37(72.99%)	0.000028823	2.647284363 Hartree
158	RY*(9)C13 s(0.24%)p0.18(0.04%)d99.99(99.72%)	0.000007396	1.846922483 Hartree
159	RY*(10)C13 s(65.64%)p0.05(3.02%)d0.48(31.35%)	0.000009988	3.553652026 Hartree
160	RY*(1)C14 s(0.08%)p99.99(92.42%)d90.81(7.50%)	0.003892671	1.122590522 Hartree
161	RY*(2)C14 s(19.98%)p3.99(79.62%)d0.02(0.40%)	0.001257525	0.682858335 Hartree
162	RY*(3)C14 s(0.91%)p99.99(95.23%)d4.26(3.87%)	0.000156425	0.639523870 Hartree
163	RY*(4)C14 s(59.60%)p0.16(9.43%)d0.52(30.97%)	0.000034460	1.331266743 Hartree
164	RY*(5)C14 s(4.23%)p1.12(4.75%)d21.54(91.03%)	0.000017289	2.308515984 Hartree
165	RY*(6)C14 s(0.44%)p4.33(1.90%)d99.99(97.66%)	0.000003806	2.091159030 Hartree
166	RY*(7)C14 s(1.45%)p0.73(1.06%)d67.45(97.49%)	0.000000976	1.705328067 Hartree
167	RY*(8)C14 s(86.87%)p0.03(2.85%)d0.12(10.28%)	0.000001168	3.822977556 Hartree
168	RY*(9)C14 s(0.90%)p3.16(2.86%)d99.99(96.24%)	0.000003614	2.062953034 Hartree
169	RY*(10)C14 s(25.55%)p0.40(10.12%)d2.52(64.32%)	0.000003739	1.789837912 Hartree
170	RY*(1)H15 s(100.00%)	0.000954289	0.624577696 Hartree
171	RY*(1)H16 s(100.00%)	0.000745870	0.609568760 Hartree
172	RY*(1)H17 s(100.00%)	0.001199991	0.630379154 Hartree
173	RY*(1)C18 s(0.46%)p99.99(95.37%)d9.11(4.18%)	0.005247105	1.039839367 Hartree
174	RY*(2)C18 s(3.53%)p24.17(85.32%)d3.16(11.15%)	0.001993793	0.905415901 Hartree
175	RY*(3)C18 s(0.87%)p87.09(75.92%)d26.62(23.21%)	0.000958613	0.971406327 Hartree
176	RY*(4)C18 s(61.32%)p0.15(8.98%)d0.48(29.69%)	0.000667641	1.557307791 Hartree
177	RY*(5)C18 s(24.79%)p0.03(0.82%)d3.00(74.38%)	0.000278054	1.914937376 Hartree
178	RY*(6)C18 s(4.24%)p1.41(5.96%)d21.20(89.81%)	0.000119982	2.185929554 Hartree
179	RY*(7)C18 s(13.56%)p1.28(17.34%)d5.10(69.10%)	0.000052769	1.955855415 Hartree
180	RY*(8)C18 s(8.35%)p1.08(8.99%)d9.90(82.66%)	0.000035434	2.223177760 Hartree
181	RY*(9)C18 s(81.83%)p0.02(1.25%)d0.21(16.92%)	0.000004395	3.828823336 Hartree
182	RY*(10)C18 s(1.05%)p0.25(0.27%)d93.70(98.68%)	0.000010542	2.049492731 Hartree
183	RY*(1)C19 s(1.00%)p89.58(89.47%)d9.54(9.53%)	0.004167814	1.190939736 Hartree
184	RY*(2)C19 s(2.19%)p43.57(95.62%)d1.00(2.19%)	0.003161747	0.761478548 Hartree
185	RY*(3)C19 s(6.57%)p12.12(79.60%)d2.11(13.83%)	0.002116925	0.865355188 Hartree
186	RY*(4)C19 s(80.18%)p0.07(5.33%)d0.18(14.49%)	0.000488194	1.228061779 Hartree
187	RY*(5)C19 s(20.84%)p0.10(2.14%)d3.70(77.02%)	0.000117023	2.341514047 Hartree
188	RY*(6)C19 s(21.90%)p0.40(8.66%)d3.17(69.44%)	0.000045481	2.534332134 Hartree
189	RY*(7)C19 s(40.94%)p0.22(8.84%)d1.23(50.22%)	0.000017859	2.789136730 Hartree
190	RY*(8)C19 s(4.81%)p0.68(3.27%)d19.11(91.92%)	0.000011058	2.048967399 Hartree
191	RY*(9)C19 s(0.50%)p4.83(2.42%)d99.99(97.08%)	0.000019446	2.240251220 Hartree
192	RY*(10)C19 s(21.08%)p0.23(4.84%)d3.51(74.08%)	0.000001279	2.436844570 Hartree
193	RY*(1)C20 s(0.18%)p99.99(92.03%)d43.96(7.79%)	0.003780908	1.119644530 Hartree
194	RY*(2)C20 s(17.81%)p4.59(81.84%)d0.02(0.34%)	0.001185427	0.674473315 Hartree
195	RY*(3)C20 s(0.81%)p99.99(93.99%)d6.46(5.21%)	0.000150413	0.656787461 Hartree
196	RY*(4)C20 s(99.78%)p0.00(0.22%)d0.00(0.01%)	0.000006178	3.864995717 Hartree
197	RY*(5)C20 s(72.88%)p0.21(15.39%)d0.16(11.73%)	0.000015642	1.177432081 Hartree
198	RY*(6)C20 s(6.87%)p0.87(6.00%)d12.68(87.13%)	0.000001952	1.817790378 Hartree
199	RY*(7)C20 s(0.00%)p1.00(0.92%)d99.99(99.08%)	0.000010572	2.189256749 Hartree
200	RY*(8)C20 s(0.03%)p64.43(2.25%)d99.99(97.71%)	0.000008753	2.021989706 Hartree
201	RY*(9)C20 s(0.02%)p99.99(3.08%)d99.99(96.90%)	0.000007312	2.093779108 Hartree
202	RY*(10)C20 s(1.62%)p2.78(4.50%)d58.00(93.88%)	0.000003055	1.911454414 Hartree
203	RY*(1)H21 s(100.00%)	0.000729146	0.609130936 Hartree
204	RY*(1)H22 s(100.00%)	0.000955307	0.623693905 Hartree
205	RY*(1)H23 s(100.00%)	0.001272777	0.610509040 Hartree
206	RY*(1)H24 s(100.00%)	0.001504240	0.662437947 Hartree
207	RY*(1)H25 s(100.00%)	0.001554356	0.706523011 Hartree
208	RY*(1)H26 s(100.00%)	0.002132607	0.699277403 Hartree

Natural Bond Orbitals

Display Range		- / 208
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	3872, 3873	1.965382125	-0.598787107 Hartree
2	BD(1)C1-C13	3874, 3875	1.970789442	-0.604815870 Hartree
3	BD(1)C1-C18	3876, 3877	1.959961069	-0.570495710 Hartree
4	BD(1)C1-H26	3878, 3879	1.973907905	-0.484586528 Hartree
5	BD(1)C2-C3	3880, 3881	1.975181493	-0.679761888 Hartree
6	BD(2)C2-C3	3882, 3883	1.653045933	-0.234742401 Hartree
7	BD(1)C2-C7	3884, 3885	1.974341468	-0.678286000 Hartree
8	BD(1)C3-C4	3886, 3887	1.979477123	-0.680861397 Hartree
9	BD(1)C3-H12	3888, 3889	1.982078060	-0.510693577 Hartree
10	BD(1)C4-C5	3890, 3891	1.980658345	-0.681614316 Hartree
11	BD(2)C4-C5	3892, 3893	1.667554177	-0.237735430 Hartree
12	BD(1)C4-H11	3894, 3895	1.982798996	-0.512986928 Hartree
13	BD(1)C5-C6	3896, 3897	1.980716313	-0.680932364 Hartree
14	BD(1)C5-H10	3898, 3899	1.983093234	-0.513502963 Hartree
15	BD(1)C6-C7	3900, 3901	1.979551704	-0.682243559 Hartree
16	BD(2)C6-C7	3902, 3903	1.675910538	-0.238866823 Hartree
17	BD(1)C6-H9	3904, 3905	1.982989386	-0.513155204 Hartree
18	BD(1)C7-H8	3906, 3907	1.981782054	-0.513151767 Hartree
19	BD(1)C13-C14	3908, 3909	1.989534354	-0.729368205 Hartree
20	BD(2)C13-C14	3910, 3911	1.978651025	-0.258759338 Hartree
21	BD(1)C13-H17	3912, 3913	1.978119150	-0.505326596 Hartree
22	BD(1)C14-H15	3914, 3915	1.986110509	-0.509536872 Hartree
23	BD(1)C14-H16	3916, 3917	1.985463229	-0.509161388 Hartree
24	BD(1)C18-C19	3918, 3919	1.981396993	-0.611976226 Hartree
25	BD(1)C18-H24	3920, 3921	1.969725543	-0.482942885 Hartree
26	BD(1)C18-H25	3922, 3923	1.981066242	-0.489439163 Hartree
27	BD(1)C19-C20	3924, 3925	1.990321551	-0.727019643 Hartree
28	BD(2)C19-C20	3926, 3927	1.980141808	-0.260043417 Hartree
29	BD(1)C19-H23	3928, 3929	1.978486773	-0.503687225 Hartree
30	BD(1)C20-H21	3930, 3931	1.985990802	-0.509195471 Hartree
31	BD(1)C20-H22	3932, 3933	1.986361985	-0.509147715 Hartree
32	CR(1)C1	3934	1.999110355	-10.054418650 Hartree
33	CR(1)C2	3935	1.999000196	-10.041650366 Hartree
34	CR(1)C3	3936	1.999018606	-10.035073456 Hartree
35	CR(1)C4	3937	1.999099045	-10.040211455 Hartree
36	CR(1)C5	3938	1.999094434	-10.039515553 Hartree
37	CR(1)C6	3939	1.999101921	-10.040576991 Hartree
38	CR(1)C7	3940	1.999020566	-10.035758781 Hartree
39	CR(1)C13	3941	1.999081899	-10.041199782 Hartree
40	CR(1)C14	3942	1.999084963	-10.035588052 Hartree
41	CR(1)C18	3943	1.999246735	-10.050260578 Hartree
42	CR(1)C19	3944	1.999112126	-10.042358933 Hartree
43	CR(1)C20	3945	1.999099305	-10.035690173 Hartree
44	RY*(1)C1	3946	0.007245350	1.166133212 Hartree
45	RY*(2)C1	3947	0.003073999	0.874101266 Hartree
46	RY*(3)C1	3948	0.001468284	0.917090328 Hartree
47	RY*(4)C1	3949	0.000583813	2.145426593 Hartree
48	RY*(5)C1	3950	0.000485150	2.130940658 Hartree
49	RY*(6)C1	3951	0.000378886	1.523353328 Hartree
50	RY*(7)C1	3952	0.000100656	2.052468760 Hartree
51	RY*(8)C1	3953	0.000074953	2.050066931 Hartree
52	RY*(9)C1	3954	0.000029237	3.039365135 Hartree
53	RY*(10)C1	3955	0.000008950	3.518811750 Hartree
54	RY*(1)C2	3956	0.005460831	1.298672443 Hartree
55	RY*(2)C2	3957	0.004269941	1.111845225 Hartree
56	RY*(3)C2	3958	0.002818462	0.859193650 Hartree
57	RY*(4)C2	3959	0.000748188	1.151109336 Hartree
58	RY*(5)C2	3960	0.000644816	1.933420432 Hartree
59	RY*(6)C2	3961	0.000217172	2.405894713 Hartree
60	RY*(7)C2	3962	0.000128787	1.869762114 Hartree
61	RY*(8)C2	3963	0.000072611	2.737368509 Hartree
62	RY*(9)C2	3964	0.000053937	3.306798183 Hartree
63	RY*(10)C2	3965	0.000017870	2.886789772 Hartree
64	RY*(1)C3	3966	0.005051272	1.290029331 Hartree
65	RY*(2)C3	3967	0.002382919	0.783470466 Hartree
66	RY*(3)C3	3968	0.000643132	1.742716591 Hartree
67	RY*(4)C3	3969	0.000472926	0.919262115 Hartree
68	RY*(5)C3	3970	0.000255303	1.121968503 Hartree
69	RY*(6)C3	3971	0.000093268	2.369745772 Hartree
70	RY*(7)C3	3972	0.000047717	3.424152327 Hartree
71	RY*(8)C3	3973	0.000008991	2.602862713 Hartree
72	RY*(9)C3	3974	0.000012591	2.305560364 Hartree
73	RY*(10)C3	3975	0.000013516	2.123560301 Hartree
74	RY*(1)C4	3976	0.004831022	1.278792887 Hartree
75	RY*(2)C4	3977	0.002927342	0.715839892 Hartree
76	RY*(3)C4	3978	0.000638307	1.953203523 Hartree
77	RY*(4)C4	3979	0.000413803	0.727851992 Hartree
78	RY*(5)C4	3980	0.000255592	1.140751990 Hartree
79	RY*(6)C4	3981	0.000102318	2.370500438 Hartree
80	RY*(7)C4	3982	0.000046534	3.402636950 Hartree
81	RY*(8)C4	3983	0.000013846	2.210816536 Hartree
82	RY*(9)C4	3984	0.000006322	2.894902497 Hartree
83	RY*(10)C4	3985	0.000000799	1.795251554 Hartree
84	RY*(1)C5	3986	0.004685191	1.282883767 Hartree
85	RY*(2)C5	3987	0.002699415	0.710345675 Hartree
86	RY*(3)C5	3988	0.000605036	1.895473851 Hartree
87	RY*(4)C5	3989	0.000480594	0.772292847 Hartree
88	RY*(5)C5	3990	0.000222633	1.131437253 Hartree
89	RY*(6)C5	3991	0.000101813	2.371636402 Hartree
90	RY*(7)C5	3992	0.000046917	3.426644779 Hartree
91	RY*(8)C5	3993	0.000007032	2.889564925 Hartree
92	RY*(9)C5	3994	0.000010252	2.234693487 Hartree
93	RY*(10)C5	3995	0.000001563	1.755992993 Hartree
94	RY*(1)C6	3996	0.004931049	1.273585603 Hartree
95	RY*(2)C6	3997	0.002983127	0.717129930 Hartree
96	RY*(3)C6	3998	0.000672148	1.834946800 Hartree
97	RY*(4)C6	3999	0.000420309	0.841479961 Hartree
98	RY*(5)C6	4000	0.000277485	1.146822307 Hartree
99	RY*(6)C6	4001	0.000103009	2.367699345 Hartree
100	RY*(7)C6	4002	0.000046116	3.384267408 Hartree
101	RY*(8)C6	4003	0.000004626	1.970945133 Hartree
102	RY*(9)C6	4004	0.000006381	2.971971383 Hartree
103	RY*(10)C6	4005	0.000008984	1.981131470 Hartree
104	RY*(1)C7	4006	0.004665101	1.289100393 Hartree
105	RY*(2)C7	4007	0.002475074	0.803599057 Hartree
106	RY*(3)C7	4008	0.000614651	1.929625636 Hartree
107	RY*(4)C7	4009	0.000496299	0.721558996 Hartree
108	RY*(5)C7	4010	0.000284348	1.067333970 Hartree
109	RY*(6)C7	4011	0.000096758	2.439126037 Hartree
110	RY*(7)C7	4012	0.000046221	3.409498915 Hartree
111	RY*(8)C7	4013	0.000029291	1.811046630 Hartree
112	RY*(9)C7	4014	0.000030685	2.346802334 Hartree
113	RY*(10)C7	4015	0.000008958	2.926149704 Hartree
114	RY*(1)H8	4016	0.001001093	0.621811719 Hartree
115	RY*(1)H9	4017	0.000879921	0.567288029 Hartree
116	RY*(1)H10	4018	0.000838106	0.567112701 Hartree
117	RY*(1)H11	4019	0.000880069	0.567434984 Hartree
118	RY*(1)H12	4020	0.001043375	0.587122667 Hartree
119	RY*(1)C13	4021	0.004001252	1.191468721 Hartree
120	RY*(2)C13	4022	0.003230176	0.774423015 Hartree
121	RY*(3)C13	4023	0.002502576	0.854256560 Hartree
122	RY*(4)C13	4024	0.001024306	1.122638578 Hartree
123	RY*(5)C13	4025	0.000145299	2.398043731 Hartree
124	RY*(6)C13	4026	0.000063679	1.942143150 Hartree
125	RY*(7)C13	4027	0.000028440	2.287334424 Hartree
126	RY*(8)C13	4028	0.000028823	2.647284363 Hartree
127	RY*(9)C13	4029	0.000007396	1.846922483 Hartree
128	RY*(10)C13	4030	0.000009988	3.553652026 Hartree
129	RY*(1)C14	4031	0.003892671	1.122590522 Hartree
130	RY*(2)C14	4032	0.001257525	0.682858335 Hartree
131	RY*(3)C14	4033	0.000156425	0.639523870 Hartree
132	RY*(4)C14	4034	0.000034460	1.331266743 Hartree
133	RY*(5)C14	4035	0.000017289	2.308515984 Hartree
134	RY*(6)C14	4036	0.000003806	2.091159030 Hartree
135	RY*(7)C14	4037	0.000000976	1.705328067 Hartree
136	RY*(8)C14	4038	0.000001168	3.822977556 Hartree
137	RY*(9)C14	4039	0.000003614	2.062953034 Hartree
138	RY*(10)C14	4040	0.000003739	1.789837912 Hartree
139	RY*(1)H15	4041	0.000954289	0.624577696 Hartree
140	RY*(1)H16	4042	0.000745870	0.609568760 Hartree
141	RY*(1)H17	4043	0.001199991	0.630379154 Hartree
142	RY*(1)C18	4044	0.005247105	1.039839367 Hartree
143	RY*(2)C18	4045	0.001993793	0.905415901 Hartree
144	RY*(3)C18	4046	0.000958613	0.971406327 Hartree
145	RY*(4)C18	4047	0.000667641	1.557307791 Hartree
146	RY*(5)C18	4048	0.000278054	1.914937376 Hartree
147	RY*(6)C18	4049	0.000119982	2.185929554 Hartree
148	RY*(7)C18	4050	0.000052769	1.955855415 Hartree
149	RY*(8)C18	4051	0.000035434	2.223177760 Hartree
150	RY*(9)C18	4052	0.000004395	3.828823336 Hartree
151	RY*(10)C18	4053	0.000010542	2.049492731 Hartree
152	RY*(1)C19	4054	0.004167814	1.190939736 Hartree
153	RY*(2)C19	4055	0.003161747	0.761478548 Hartree
154	RY*(3)C19	4056	0.002116925	0.865355188 Hartree
155	RY*(4)C19	4057	0.000488194	1.228061779 Hartree
156	RY*(5)C19	4058	0.000117023	2.341514047 Hartree
157	RY*(6)C19	4059	0.000045481	2.534332134 Hartree
158	RY*(7)C19	4060	0.000017859	2.789136730 Hartree
159	RY*(8)C19	4061	0.000011058	2.048967399 Hartree
160	RY*(9)C19	4062	0.000019446	2.240251220 Hartree
161	RY*(10)C19	4063	0.000001279	2.436844570 Hartree
162	RY*(1)C20	4064	0.003780908	1.119644530 Hartree
163	RY*(2)C20	4065	0.001185427	0.674473315 Hartree
164	RY*(3)C20	4066	0.000150413	0.656787461 Hartree
165	RY*(4)C20	4067	0.000006178	3.864995717 Hartree
166	RY*(5)C20	4068	0.000015642	1.177432081 Hartree
167	RY*(6)C20	4069	0.000001952	1.817790378 Hartree
168	RY*(7)C20	4070	0.000010572	2.189256749 Hartree
169	RY*(8)C20	4071	0.000008753	2.021989706 Hartree
170	RY*(9)C20	4072	0.000007312	2.093779108 Hartree
171	RY*(10)C20	4073	0.000003055	1.911454414 Hartree
172	RY*(1)H21	4074	0.000729146	0.609130936 Hartree
173	RY*(1)H22	4075	0.000955307	0.623693905 Hartree
174	RY*(1)H23	4076	0.001272777	0.610509040 Hartree
175	RY*(1)H24	4077	0.001504240	0.662437947 Hartree
176	RY*(1)H25	4078	0.001554356	0.706523011 Hartree
177	RY*(1)H26	4079	0.002132607	0.699277403 Hartree
178	BD*(1)C1-C2		0.029450887	0.419013533 Hartree
179	BD*(1)C1-C13		0.026946765	0.426467163 Hartree
180	BD*(1)C1-C18		0.030033161	0.364185126 Hartree
181	BD*(1)C1-H26		0.017597343	0.446392891 Hartree
182	BD*(1)C2-C3		0.021283434	0.588524855 Hartree
183	BD*(2)C2-C3		0.339863517	0.048767644 Hartree
184	BD*(1)C2-C7		0.023809019	0.582168157 Hartree
185	BD*(1)C3-C4		0.014732998	0.590554466 Hartree
186	BD*(1)C3-H12		0.013445834	0.473685683 Hartree
187	BD*(1)C4-C5		0.015634925	0.589622059 Hartree
188	BD*(2)C4-C5		0.332706322	0.043593553 Hartree
189	BD*(1)C4-H11		0.012073779	0.479554274 Hartree
190	BD*(1)C5-C6		0.015714823	0.587640278 Hartree
191	BD*(1)C5-H10		0.012230894	0.480807546 Hartree
192	BD*(1)C6-C7		0.014890976	0.592285958 Hartree
193	BD*(2)C6-C7		0.328916510	0.043256656 Hartree
194	BD*(1)C6-H9		0.012081255	0.479226973 Hartree
195	BD*(1)C7-H8		0.013409195	0.474159133 Hartree
196	BD*(1)C13-C14		0.008212035	0.685369279 Hartree
197	BD*(2)C13-C14		0.024894434	0.062246437 Hartree
198	BD*(1)C13-H17		0.017849971	0.474159657 Hartree
199	BD*(1)C14-H15		0.010619622	0.477117629 Hartree
200	BD*(1)C14-H16		0.007219930	0.485551647 Hartree
201	BD*(1)C18-C19		0.017722139	0.443288594 Hartree
202	BD*(1)C18-H24		0.014548701	0.449362429 Hartree
203	BD*(1)C18-H25		0.013716530	0.449293294 Hartree
204	BD*(1)C19-C20		0.008504278	0.683483889 Hartree
205	BD*(2)C19-C20		0.026467586	0.062766565 Hartree
206	BD*(1)C19-H23		0.017845790	0.473843879 Hartree
207	BD*(1)C20-H21		0.007342331	0.485757606 Hartree
208	BD*(1)C20-H22		0.010624920	0.477805208 Hartree

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Statistics are no substitute for judgment. -- Henry Clay

WebMO Job Summary

610656: C12H14, Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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