WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₁₂H₄
Symmetry	D2H
Basis	6-31G(d)
RB3LYP Energy	-459.291188095 Hartree
Dipole Moment	0.0000 Debye
Server	default (2770070)
CPU time	26.7 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	0.9556852	0.03187822690
b	0.9485079	0.03163881795
c	0.4760415	0.01587903522

Molecular Orbitals

Display Range		- / 188
Orbital	Symmetry	Occupancy	Energy	Actions
1	AG	2	-10.23818 Hartree
2	B1U	2	-10.23803 Hartree
3	B2U	2	-10.23749 Hartree
4	B3G	2	-10.23734 Hartree
5	B3G	2	-10.20447 Hartree
6	B2U	2	-10.20446 Hartree
7	B1U	2	-10.20446 Hartree
8	AG	2	-10.20446 Hartree
9	B3G	2	-10.20198 Hartree
10	B2U	2	-10.20198 Hartree
11	B1U	2	-10.20198 Hartree
12	AG	2	-10.20198 Hartree
13	AG	2	-0.90617 Hartree
14	B1U	2	-0.78813 Hartree
15	B2U	2	-0.77783 Hartree
16	B3G	2	-0.76496 Hartree
17	AG	2	-0.75519 Hartree
18	B1U	2	-0.69756 Hartree
19	B2U	2	-0.67204 Hartree
20	B3G	2	-0.62250 Hartree
21	AG	2	-0.61128 Hartree
22	B1U	2	-0.53824 Hartree
23	B2U	2	-0.52957 Hartree
24	B3G	2	-0.51860 Hartree
25	AG	2	-0.51830 Hartree
26	B1U	2	-0.45861 Hartree
27	AG	2	-0.45315 Hartree
28	B3U	2	-0.41308 Hartree
29	B2U	2	-0.39302 Hartree
30	B2G	2	-0.33231 Hartree
31	B1G	2	-0.31690 Hartree
32	AU	2	-0.30460 Hartree
33	B1U	2	-0.29611 Hartree
34	B3G	2	-0.29366 Hartree
35	B2U	2	-0.28249 Hartree
36	AG	2	-0.26523 Hartree
37	B3U	2	-0.26064 Hartree
38	B2G	2	-0.18713 Hartree
39	B1G	0	-0.10512 Hartree
40	AU	0	-0.03024 Hartree
41	B1U	0	-0.00545 Hartree
42	B3G	0	0.02887 Hartree
43	B2U	0	0.03192 Hartree
44	AG	0	0.06517 Hartree
45	B3U	0	0.06566 Hartree
46	B2G	0	0.10563 Hartree
47	B3G	0	0.11411 Hartree
48	AG	0	0.11447 Hartree
49	B1U	0	0.11639 Hartree
50	B2U	0	0.11702 Hartree
51	B1G	0	0.13207 Hartree
52	AU	0	0.22629 Hartree
53	AG	0	0.23548 Hartree
54	B1U	0	0.24495 Hartree
55	B3G	0	0.26594 Hartree
56	B2U	0	0.30384 Hartree
57	B1U	0	0.32424 Hartree
58	B3G	0	0.39671 Hartree
59	AG	0	0.39710 Hartree
60	B2U	0	0.40876 Hartree
61	B3G	0	0.42271 Hartree
62	B1U	0	0.42322 Hartree
63	AG	0	0.43377 Hartree
64	B2U	0	0.43861 Hartree
65	AG	0	0.47034 Hartree
66	B1U	0	0.47569 Hartree
67	B3U	0	0.48734 Hartree
68	B2U	0	0.49727 Hartree
69	B2G	0	0.52070 Hartree
70	B1G	0	0.52580 Hartree
71	B3G	0	0.54260 Hartree
72	AU	0	0.54346 Hartree
73	B3G	0	0.57017 Hartree
74	B1U	0	0.57275 Hartree
75	B2U	0	0.58256 Hartree
76	B3U	0	0.58547 Hartree
77	AG	0	0.62070 Hartree
78	B2G	0	0.63247 Hartree
79	B1G	0	0.64153 Hartree
80	AG	0	0.68444 Hartree
81	AU	0	0.71508 Hartree
82	B3U	0	0.72000 Hartree
83	B3G	0	0.72497 Hartree
84	B2U	0	0.72636 Hartree
85	B1U	0	0.73100 Hartree
86	AG	0	0.74420 Hartree
87	B1U	0	0.74565 Hartree
88	B2U	0	0.76802 Hartree
89	B3G	0	0.77734 Hartree
90	B1G	0	0.80765 Hartree
91	B2G	0	0.81733 Hartree
92	AG	0	0.83851 Hartree
93	B1U	0	0.89874 Hartree
94	B3G	0	0.92177 Hartree
95	AG	0	0.94366 Hartree
96	B2U	0	0.94553 Hartree
97	AU	0	0.94624 Hartree
98	B1U	0	0.99996 Hartree
99	B2U	0	1.04830 Hartree
100	B3G	0	1.06422 Hartree
101	AG	0	1.13856 Hartree
102	B3G	0	1.13871 Hartree
103	B1U	0	1.15702 Hartree
104	B2U	0	1.18036 Hartree
105	B3G	0	1.18577 Hartree
106	B1U	0	1.19173 Hartree
107	B3U	0	1.21847 Hartree
108	B2U	0	1.23510 Hartree
109	B3U	0	1.29387 Hartree
110	B2G	0	1.31705 Hartree
111	AG	0	1.33055 Hartree
112	B1G	0	1.35331 Hartree
113	B3G	0	1.47627 Hartree
114	B2U	0	1.48716 Hartree
115	AG	0	1.49572 Hartree
116	B1U	0	1.50891 Hartree
117	AU	0	1.52306 Hartree
118	B2G	0	1.52774 Hartree
119	B1G	0	1.53363 Hartree
120	AG	0	1.53843 Hartree
121	B3G	0	1.55128 Hartree
122	B3U	0	1.55573 Hartree
123	AG	0	1.55729 Hartree
124	B1U	0	1.55949 Hartree
125	B2U	0	1.56752 Hartree
126	B1U	0	1.61739 Hartree
127	B2U	0	1.62026 Hartree
128	AU	0	1.62612 Hartree
129	B3G	0	1.71360 Hartree
130	B2G	0	1.74728 Hartree
131	B3U	0	1.76564 Hartree
132	AG	0	1.77005 Hartree
133	B1G	0	1.81333 Hartree
134	AU	0	1.88861 Hartree
135	B1U	0	1.88915 Hartree
136	AG	0	1.89932 Hartree
137	B3G	0	1.90172 Hartree
138	B2G	0	1.91470 Hartree
139	B2U	0	1.91606 Hartree
140	B1G	0	1.92468 Hartree
141	B3U	0	1.93699 Hartree
142	B1U	0	1.93773 Hartree
143	B3G	0	1.96812 Hartree
144	B2U	0	1.98635 Hartree
145	AG	0	2.01538 Hartree
146	B2G	0	2.04631 Hartree
147	B2U	0	2.04857 Hartree
148	AG	0	2.08191 Hartree
149	B1U	0	2.11540 Hartree
150	B3G	0	2.11694 Hartree
151	AU	0	2.17161 Hartree
152	B1G	0	2.21872 Hartree
153	B1U	0	2.23875 Hartree
154	B2U	0	2.28748 Hartree
155	AU	0	2.32952 Hartree
156	B3G	0	2.38747 Hartree
157	B1U	0	2.42489 Hartree
158	B3G	0	2.44365 Hartree
159	B2U	0	2.46175 Hartree
160	AG	0	2.51930 Hartree
161	B1U	0	2.63512 Hartree
162	B3U	0	2.63897 Hartree
163	B2U	0	2.68793 Hartree
164	AG	0	2.70629 Hartree
165	B2G	0	2.73098 Hartree
166	B1G	0	2.82335 Hartree
167	B3G	0	2.92848 Hartree
168	B1U	0	2.98622 Hartree
169	AU	0	3.00201 Hartree
170	B2U	0	3.04928 Hartree
171	B3G	0	3.04960 Hartree
172	AG	0	3.30530 Hartree
173	B3G	0	3.37530 Hartree
174	B1U	0	3.37809 Hartree
175	B2U	0	3.42644 Hartree
176	B3G	0	3.59561 Hartree
177	AG	0	3.94939 Hartree
178	B2U	0	4.11594 Hartree
179	B1U	0	4.13492 Hartree
180	B3G	0	4.17492 Hartree
181	AG	0	4.19486 Hartree
182	B2U	0	4.25936 Hartree
183	B1U	0	4.27605 Hartree
184	B3G	0	4.42829 Hartree
185	AG	0	4.54319 Hartree
186	B1U	0	4.77073 Hartree
187	B2U	0	4.85677 Hartree
188	B3G	0	5.41843 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.02340
2	C	-0.02340
3	C	-0.02340
4	C	-0.02340
5	C	-0.06610
6	C	-0.15387
7	H	0.24337
8	C	-0.06610
9	C	-0.15387
10	H	0.24337
11	C	-0.06610
12	C	-0.15387
13	H	0.24337
14	C	-0.06610
15	C	-0.15387
16	H	0.24337

Natural Atomic Orbitals

Display Range		- / 188
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.998820646	-10.090965709 Hartree
2	C1 Val(2S)	0.886474355	-0.136833186 Hartree
3	C1 Ryd(3S)	0.002169285	1.306510064 Hartree
4	C1 Ryd(4S)	0.000124780	3.820085572 Hartree
5	C1 Val(2p)	1.010155011	-0.117311473 Hartree
6	C1 Ryd(3p)	0.001258461	0.713627968 Hartree
7	C1 Val(2p)	1.085761087	-0.048242353 Hartree
8	C1 Ryd(3p)	0.004170693	1.251299289 Hartree
9	C1 Val(2p)	1.026086657	-0.050800802 Hartree
10	C1 Ryd(3p)	0.004572406	1.270287264 Hartree
11	C1 Ryd(3d)	0.000855575	1.952278726 Hartree
12	C1 Ryd(3d)	0.000704692	1.858520960 Hartree
13	C1 Ryd(3d)	0.000877876	2.552043718 Hartree
14	C1 Ryd(3d)	0.000466463	2.537182664 Hartree
15	C1 Ryd(3d)	0.000899044	2.396413252 Hartree
16	C2 Cor(1S)	1.998820646	-10.090965709 Hartree
17	C2 Val(2S)	0.886474355	-0.136833186 Hartree
18	C2 Ryd(3S)	0.002169285	1.306510064 Hartree
19	C2 Ryd(4S)	0.000124780	3.820085572 Hartree
20	C2 Val(2p)	1.010155011	-0.117311473 Hartree
21	C2 Ryd(3p)	0.001258461	0.713627968 Hartree
22	C2 Val(2p)	1.085761087	-0.048242353 Hartree
23	C2 Ryd(3p)	0.004170693	1.251299289 Hartree
24	C2 Val(2p)	1.026086657	-0.050800802 Hartree
25	C2 Ryd(3p)	0.004572406	1.270287264 Hartree
26	C2 Ryd(3d)	0.000855575	1.952278726 Hartree
27	C2 Ryd(3d)	0.000704692	1.858520960 Hartree
28	C2 Ryd(3d)	0.000877876	2.552043718 Hartree
29	C2 Ryd(3d)	0.000466463	2.537182664 Hartree
30	C2 Ryd(3d)	0.000899044	2.396413252 Hartree
31	C3 Cor(1S)	1.998820646	-10.090965709 Hartree
32	C3 Val(2S)	0.886474355	-0.136833186 Hartree
33	C3 Ryd(3S)	0.002169285	1.306510064 Hartree
34	C3 Ryd(4S)	0.000124780	3.820085572 Hartree
35	C3 Val(2p)	1.010155011	-0.117311473 Hartree
36	C3 Ryd(3p)	0.001258461	0.713627968 Hartree
37	C3 Val(2p)	1.085761087	-0.048242353 Hartree
38	C3 Ryd(3p)	0.004170693	1.251299289 Hartree
39	C3 Val(2p)	1.026086657	-0.050800802 Hartree
40	C3 Ryd(3p)	0.004572406	1.270287264 Hartree
41	C3 Ryd(3d)	0.000855575	1.952278726 Hartree
42	C3 Ryd(3d)	0.000704692	1.858520960 Hartree
43	C3 Ryd(3d)	0.000877876	2.552043718 Hartree
44	C3 Ryd(3d)	0.000466463	2.537182664 Hartree
45	C3 Ryd(3d)	0.000899044	2.396413252 Hartree
46	C4 Cor(1S)	1.998820646	-10.090965709 Hartree
47	C4 Val(2S)	0.886474355	-0.136833186 Hartree
48	C4 Ryd(3S)	0.002169285	1.306510064 Hartree
49	C4 Ryd(4S)	0.000124780	3.820085572 Hartree
50	C4 Val(2p)	1.010155011	-0.117311473 Hartree
51	C4 Ryd(3p)	0.001258461	0.713627968 Hartree
52	C4 Val(2p)	1.085761087	-0.048242353 Hartree
53	C4 Ryd(3p)	0.004170693	1.251299289 Hartree
54	C4 Val(2p)	1.026086657	-0.050800802 Hartree
55	C4 Ryd(3p)	0.004572406	1.270287264 Hartree
56	C4 Ryd(3d)	0.000855575	1.952278726 Hartree
57	C4 Ryd(3d)	0.000704692	1.858520960 Hartree
58	C4 Ryd(3d)	0.000877876	2.552043718 Hartree
59	C4 Ryd(3d)	0.000466463	2.537182664 Hartree
60	C4 Ryd(3d)	0.000899044	2.396413252 Hartree
61	C5 Cor(1S)	1.998827539	-10.047031673 Hartree
62	C5 Val(2S)	0.869993310	-0.076032455 Hartree
63	C5 Ryd(3S)	0.002563985	1.530915966 Hartree
64	C5 Ryd(4S)	0.000102760	3.244751689 Hartree
65	C5 Val(2p)	1.017431921	-0.082502582 Hartree
66	C5 Ryd(3p)	0.000543966	0.663861590 Hartree
67	C5 Val(2p)	1.090058908	-0.019570559 Hartree
68	C5 Ryd(3p)	0.002951503	1.270428432 Hartree
69	C5 Val(2p)	1.078563545	-0.028545774 Hartree
70	C5 Ryd(3p)	0.002631853	1.168451408 Hartree
71	C5 Ryd(3d)	0.000623569	1.960571521 Hartree
72	C5 Ryd(3d)	0.000383211	1.928805053 Hartree
73	C5 Ryd(3d)	0.000520711	2.891110776 Hartree
74	C5 Ryd(3d)	0.000339719	2.198706609 Hartree
75	C5 Ryd(3d)	0.000563007	2.197750187 Hartree
76	C6 Cor(1S)	1.998527092	-10.057850075 Hartree
77	C6 Val(2S)	1.007847978	-0.158444718 Hartree
78	C6 Ryd(3S)	0.001515716	1.973646457 Hartree
79	C6 Ryd(4S)	0.000218239	2.478567372 Hartree
80	C6 Val(2p)	0.966537332	-0.095667503 Hartree
81	C6 Ryd(3p)	0.000833824	0.580822687 Hartree
82	C6 Val(2p)	1.097174768	-0.020677948 Hartree
83	C6 Ryd(3p)	0.000558617	0.996492439 Hartree
84	C6 Val(2p)	1.077761185	-0.034083369 Hartree
85	C6 Ryd(3p)	0.000441440	0.935498654 Hartree
86	C6 Ryd(3d)	0.000372249	1.886231808 Hartree
87	C6 Ryd(3d)	0.000300190	1.856860462 Hartree
88	C6 Ryd(3d)	0.000767528	2.580737821 Hartree
89	C6 Ryd(3d)	0.000411456	2.072006869 Hartree
90	C6 Ryd(3d)	0.000601059	2.002319848 Hartree
91	H7 Val(1S)	0.756061787	0.085612261 Hartree
92	H7 Ryd(2S)	0.000573003	0.498447503 Hartree
93	C8 Cor(1S)	1.998827539	-10.047031673 Hartree
94	C8 Val(2S)	0.869993310	-0.076032455 Hartree
95	C8 Ryd(3S)	0.002563985	1.530915966 Hartree
96	C8 Ryd(4S)	0.000102760	3.244751689 Hartree
97	C8 Val(2p)	1.017431921	-0.082502582 Hartree
98	C8 Ryd(3p)	0.000543966	0.663861590 Hartree
99	C8 Val(2p)	1.090058908	-0.019570559 Hartree
100	C8 Ryd(3p)	0.002951503	1.270428432 Hartree
101	C8 Val(2p)	1.078563545	-0.028545774 Hartree
102	C8 Ryd(3p)	0.002631853	1.168451408 Hartree
103	C8 Ryd(3d)	0.000623569	1.960571521 Hartree
104	C8 Ryd(3d)	0.000383211	1.928805053 Hartree
105	C8 Ryd(3d)	0.000520711	2.891110776 Hartree
106	C8 Ryd(3d)	0.000339719	2.198706609 Hartree
107	C8 Ryd(3d)	0.000563007	2.197750187 Hartree
108	C9 Cor(1S)	1.998527092	-10.057850075 Hartree
109	C9 Val(2S)	1.007847978	-0.158444718 Hartree
110	C9 Ryd(3S)	0.001515716	1.973646457 Hartree
111	C9 Ryd(4S)	0.000218239	2.478567372 Hartree
112	C9 Val(2p)	0.966537332	-0.095667503 Hartree
113	C9 Ryd(3p)	0.000833824	0.580822687 Hartree
114	C9 Val(2p)	1.097174768	-0.020677948 Hartree
115	C9 Ryd(3p)	0.000558617	0.996492439 Hartree
116	C9 Val(2p)	1.077761185	-0.034083369 Hartree
117	C9 Ryd(3p)	0.000441440	0.935498654 Hartree
118	C9 Ryd(3d)	0.000372249	1.886231808 Hartree
119	C9 Ryd(3d)	0.000300190	1.856860462 Hartree
120	C9 Ryd(3d)	0.000767528	2.580737821 Hartree
121	C9 Ryd(3d)	0.000411456	2.072006869 Hartree
122	C9 Ryd(3d)	0.000601059	2.002319848 Hartree
123	H10 Val(1S)	0.756061787	0.085612261 Hartree
124	H10 Ryd(2S)	0.000573003	0.498447503 Hartree
125	C11 Cor(1S)	1.998827539	-10.047031673 Hartree
126	C11 Val(2S)	0.869993310	-0.076032455 Hartree
127	C11 Ryd(3S)	0.002563985	1.530915966 Hartree
128	C11 Ryd(4S)	0.000102760	3.244751689 Hartree
129	C11 Val(2p)	1.017431921	-0.082502582 Hartree
130	C11 Ryd(3p)	0.000543966	0.663861590 Hartree
131	C11 Val(2p)	1.090058908	-0.019570559 Hartree
132	C11 Ryd(3p)	0.002951503	1.270428432 Hartree
133	C11 Val(2p)	1.078563545	-0.028545774 Hartree
134	C11 Ryd(3p)	0.002631853	1.168451408 Hartree
135	C11 Ryd(3d)	0.000623569	1.960571521 Hartree
136	C11 Ryd(3d)	0.000383211	1.928805053 Hartree
137	C11 Ryd(3d)	0.000520711	2.891110776 Hartree
138	C11 Ryd(3d)	0.000339719	2.198706609 Hartree
139	C11 Ryd(3d)	0.000563007	2.197750187 Hartree
140	C12 Cor(1S)	1.998527092	-10.057850075 Hartree
141	C12 Val(2S)	1.007847978	-0.158444718 Hartree
142	C12 Ryd(3S)	0.001515716	1.973646457 Hartree
143	C12 Ryd(4S)	0.000218239	2.478567372 Hartree
144	C12 Val(2p)	0.966537332	-0.095667503 Hartree
145	C12 Ryd(3p)	0.000833824	0.580822687 Hartree
146	C12 Val(2p)	1.097174768	-0.020677948 Hartree
147	C12 Ryd(3p)	0.000558617	0.996492439 Hartree
148	C12 Val(2p)	1.077761185	-0.034083369 Hartree
149	C12 Ryd(3p)	0.000441440	0.935498654 Hartree
150	C12 Ryd(3d)	0.000372249	1.886231808 Hartree
151	C12 Ryd(3d)	0.000300190	1.856860462 Hartree
152	C12 Ryd(3d)	0.000767528	2.580737821 Hartree
153	C12 Ryd(3d)	0.000411456	2.072006869 Hartree
154	C12 Ryd(3d)	0.000601059	2.002319848 Hartree
155	H13 Val(1S)	0.756061787	0.085612261 Hartree
156	H13 Ryd(2S)	0.000573003	0.498447503 Hartree
157	C14 Cor(1S)	1.998827539	-10.047031673 Hartree
158	C14 Val(2S)	0.869993310	-0.076032455 Hartree
159	C14 Ryd(3S)	0.002563985	1.530915966 Hartree
160	C14 Ryd(4S)	0.000102760	3.244751689 Hartree
161	C14 Val(2p)	1.017431921	-0.082502582 Hartree
162	C14 Ryd(3p)	0.000543966	0.663861590 Hartree
163	C14 Val(2p)	1.090058908	-0.019570559 Hartree
164	C14 Ryd(3p)	0.002951503	1.270428432 Hartree
165	C14 Val(2p)	1.078563545	-0.028545774 Hartree
166	C14 Ryd(3p)	0.002631853	1.168451408 Hartree
167	C14 Ryd(3d)	0.000623569	1.960571521 Hartree
168	C14 Ryd(3d)	0.000383211	1.928805053 Hartree
169	C14 Ryd(3d)	0.000520711	2.891110776 Hartree
170	C14 Ryd(3d)	0.000339719	2.198706609 Hartree
171	C14 Ryd(3d)	0.000563007	2.197750187 Hartree
172	C15 Cor(1S)	1.998527092	-10.057850075 Hartree
173	C15 Val(2S)	1.007847978	-0.158444718 Hartree
174	C15 Ryd(3S)	0.001515716	1.973646457 Hartree
175	C15 Ryd(4S)	0.000218239	2.478567372 Hartree
176	C15 Val(2p)	0.966537332	-0.095667503 Hartree
177	C15 Ryd(3p)	0.000833824	0.580822687 Hartree
178	C15 Val(2p)	1.097174768	-0.020677948 Hartree
179	C15 Ryd(3p)	0.000558617	0.996492439 Hartree
180	C15 Val(2p)	1.077761185	-0.034083369 Hartree
181	C15 Ryd(3p)	0.000441440	0.935498654 Hartree
182	C15 Ryd(3d)	0.000372249	1.886231808 Hartree
183	C15 Ryd(3d)	0.000300190	1.856860462 Hartree
184	C15 Ryd(3d)	0.000767528	2.580737821 Hartree
185	C15 Ryd(3d)	0.000411456	2.072006869 Hartree
186	C15 Ryd(3d)	0.000601059	2.002319848 Hartree
187	H16 Val(1S)	0.756061787	0.085612261 Hartree
188	H16 Ryd(2S)	0.000573003	0.498447503 Hartree

Natural Hybrid Orbitals

Display Range		- / 188
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(36.06%)p1.77(63.90%)d0.00(0.04%)	0.994016268	-0.051551328 Hartree
2	BD(1)C2(C1) 2s(36.06%)p1.77(63.90%)d0.00(0.04%)	0.994016268	-0.051551328 Hartree
3	BD(2)C1(C2) 1s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.010436982	-0.116180456 Hartree
4	BD(2)C2(C1) 2s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.010436982	-0.116180456 Hartree
5	BD(1)C1(C4) 1s(26.00%)p2.84(73.95%)d0.00(0.05%)	0.991415410	-0.105169533 Hartree
6	BD(1)C4(C1) 4s(26.00%)p2.84(73.95%)d0.00(0.05%)	0.991415410	-0.105169533 Hartree
7	BD(1)C1(C14) 1s(37.83%)p1.64(62.13%)d0.00(0.04%)	1.016684345	-0.072118299 Hartree
8	BD(1)C14(C1) 14s(47.50%)p1.10(52.46%)d0.00(0.04%)	0.996006584	-0.075399514 Hartree
9	BD(1)C2(C3) 2s(26.00%)p2.84(73.95%)d0.00(0.05%)	0.991415410	-0.105169533 Hartree
10	BD(1)C3(C2) 3s(26.00%)p2.84(73.95%)d0.00(0.05%)	0.991415410	-0.105169533 Hartree
11	BD(1)C2(C11) 2s(37.83%)p1.64(62.13%)d0.00(0.04%)	1.016684345	-0.072118299 Hartree
12	BD(1)C11(C2) 11s(47.50%)p1.10(52.46%)d0.00(0.04%)	0.996006584	-0.075399514 Hartree
13	BD(1)C3(C4) 3s(36.06%)p1.77(63.90%)d0.00(0.04%)	0.994016268	-0.051551328 Hartree
14	BD(1)C4(C3) 4s(36.06%)p1.77(63.90%)d0.00(0.04%)	0.994016268	-0.051551328 Hartree
15	BD(2)C3(C4) 3s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.010436982	-0.116180456 Hartree
16	BD(2)C4(C3) 4s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.010436982	-0.116180456 Hartree
17	BD(1)C3(C8) 3s(37.83%)p1.64(62.13%)d0.00(0.04%)	1.016684345	-0.072118299 Hartree
18	BD(1)C8(C3) 8s(47.50%)p1.10(52.46%)d0.00(0.04%)	0.996006584	-0.075399514 Hartree
19	BD(1)C4(C5) 4s(37.83%)p1.64(62.13%)d0.00(0.04%)	1.016684345	-0.072118299 Hartree
20	BD(1)C5(C4) 5s(47.50%)p1.10(52.46%)d0.00(0.04%)	0.996006584	-0.075399514 Hartree
21	BD(1)C5(C6) 5s(52.32%)p0.91(47.65%)d0.00(0.03%)	1.027972096	0.034879223 Hartree
22	BD(1)C6(C5) 6s(51.37%)p0.95(48.58%)d0.00(0.05%)	0.972460021	0.102912108 Hartree
23	BD(2)C5(C6) 5s(0.12%)p99.99(99.83%)d0.43(0.05%)	1.016835733	-0.080300972 Hartree
24	BD(2)C6(C5) 6s(0.04%)p99.99(99.88%)d2.10(0.08%)	0.974153381	-0.091564844 Hartree
25	BD(3)C5(C6) 5s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.017646761	-0.080450380 Hartree
26	BD(3)C6(C5) 6s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.967145495	-0.092217317 Hartree
27	BD(1)C6(H7) 6s(48.52%)p1.06(51.44%)d0.00(0.05%)	1.238275292	-0.205094091 Hartree
28	BD(1)H7(C6) 7s(100.00%)	0.756057105	0.086909382 Hartree
29	BD(1)C8(C9) 8s(52.32%)p0.91(47.65%)d0.00(0.03%)	1.027972096	0.034879223 Hartree
30	BD(1)C9(C8) 9s(51.37%)p0.95(48.58%)d0.00(0.05%)	0.972460021	0.102912108 Hartree
31	BD(2)C8(C9) 8s(0.12%)p99.99(99.83%)d0.43(0.05%)	1.016835733	-0.080300972 Hartree
32	BD(2)C9(C8) 9s(0.04%)p99.99(99.88%)d2.10(0.08%)	0.974153381	-0.091564844 Hartree
33	BD(3)C8(C9) 8s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.017646761	-0.080450380 Hartree
34	BD(3)C9(C8) 9s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.967145495	-0.092217317 Hartree
35	BD(1)C9(H10) 9s(48.52%)p1.06(51.44%)d0.00(0.05%)	1.238275292	-0.205094091 Hartree
36	BD(1)H10(C9) 10s(100.00%)	0.756057105	0.086909382 Hartree
37	BD(1)C11(C12) 11s(52.32%)p0.91(47.65%)d0.00(0.03%)	1.027972096	0.034879223 Hartree
38	BD(1)C12(C11) 12s(51.37%)p0.95(48.58%)d0.00(0.05%)	0.972460021	0.102912108 Hartree
39	BD(2)C11(C12) 11s(0.12%)p99.99(99.83%)d0.43(0.05%)	1.016835733	-0.080300972 Hartree
40	BD(2)C12(C11) 12s(0.04%)p99.99(99.88%)d2.10(0.08%)	0.974153381	-0.091564844 Hartree
41	BD(3)C11(C12) 11s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.017646761	-0.080450380 Hartree
42	BD(3)C12(C11) 12s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.967145495	-0.092217317 Hartree
43	BD(1)C12(H13) 12s(48.52%)p1.06(51.44%)d0.00(0.05%)	1.238275292	-0.205094091 Hartree
44	BD(1)H13(C12) 13s(100.00%)	0.756057105	0.086909382 Hartree
45	BD(1)C14(C15) 14s(52.32%)p0.91(47.65%)d0.00(0.03%)	1.027972096	0.034879223 Hartree
46	BD(1)C15(C14) 15s(51.37%)p0.95(48.58%)d0.00(0.05%)	0.972460021	0.102912108 Hartree
47	BD(2)C14(C15) 14s(0.12%)p99.99(99.83%)d0.43(0.05%)	1.016835733	-0.080300972 Hartree
48	BD(2)C15(C14) 15s(0.04%)p99.99(99.88%)d2.10(0.08%)	0.974153381	-0.091564844 Hartree
49	BD(3)C14(C15) 14s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.017646761	-0.080450380 Hartree
50	BD(3)C15(C14) 15s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.967145495	-0.092217317 Hartree
51	BD(1)C15(H16) 15s(48.52%)p1.06(51.44%)d0.00(0.05%)	1.238275292	-0.205094091 Hartree
52	BD(1)H16(C15) 16s(100.00%)	0.756057105	0.086909382 Hartree
53	CR(1)C1 s(100.00%)p0.00(0.00%)	1.998822763	-10.091389268 Hartree
54	CR(1)C2 s(100.00%)p0.00(0.00%)	1.998822763	-10.091389268 Hartree
55	CR(1)C3 s(100.00%)p0.00(0.00%)	1.998822763	-10.091389268 Hartree
56	CR(1)C4 s(100.00%)p0.00(0.00%)	1.998822763	-10.091389268 Hartree
57	CR(1)C5 s(100.00%)p0.00(0.00%)	1.998826552	-10.047641532 Hartree
58	CR(1)C6 s(100.00%)p0.00(0.00%)	1.998541871	-10.058676824 Hartree
59	CR(1)C8 s(100.00%)p0.00(0.00%)	1.998826552	-10.047641532 Hartree
60	CR(1)C9 s(100.00%)p0.00(0.00%)	1.998541871	-10.058676824 Hartree
61	CR(1)C11 s(100.00%)p0.00(0.00%)	1.998826552	-10.047641532 Hartree
62	CR(1)C12 s(100.00%)p0.00(0.00%)	1.998541871	-10.058676824 Hartree
63	CR(1)C14 s(100.00%)p0.00(0.00%)	1.998826552	-10.047641532 Hartree
64	CR(1)C15 s(100.00%)p0.00(0.00%)	1.998541871	-10.058676824 Hartree
65	RY*(1)C1 s(2.89%)p31.12(90.05%)d2.44(7.06%)	0.004318826	1.801671243 Hartree
66	RY*(2)C1 s(1.55%)p59.65(92.40%)d3.91(6.05%)	0.002707244	1.003346536 Hartree
67	RY*(3)C1 s(90.58%)p0.07(6.15%)d0.04(3.27%)	0.001702624	1.288087973 Hartree
68	RY*(4)C1 s(0.00%)p1.00(84.80%)d0.18(15.20%)	0.001453068	0.892100927 Hartree
69	RY*(5)C1 s(0.00%)p1.00(0.06%)d99.99(99.94%)	0.000930432	1.964401014 Hartree
70	RY*(6)C1 s(2.64%)p1.03(2.74%)d35.78(94.62%)	0.000482656	2.460396356 Hartree
71	RY*(7)C1 s(23.58%)p0.32(7.59%)d2.92(68.83%)	0.000183421	3.061744156 Hartree
72	RY*(8)C1 s(0.00%)p1.00(15.20%)d5.58(84.80%)	0.000153257	1.666794696 Hartree
73	RY*(9)C1 s(75.15%)p0.01(0.67%)d0.32(24.18%)	0.000069452	3.135573266 Hartree
74	RY*(10)C1 s(3.72%)p0.11(0.42%)d25.79(95.86%)	0.000020283	2.376388669 Hartree
75	RY*(1)C2 s(2.89%)p31.12(90.05%)d2.44(7.06%)	0.004318826	1.801671243 Hartree
76	RY*(2)C2 s(1.55%)p59.65(92.40%)d3.91(6.05%)	0.002707244	1.003346536 Hartree
77	RY*(3)C2 s(90.58%)p0.07(6.15%)d0.04(3.27%)	0.001702624	1.288087973 Hartree
78	RY*(4)C2 s(0.00%)p1.00(84.80%)d0.18(15.20%)	0.001453068	0.892100927 Hartree
79	RY*(5)C2 s(0.00%)p1.00(0.06%)d99.99(99.94%)	0.000930432	1.964401014 Hartree
80	RY*(6)C2 s(2.64%)p1.03(2.74%)d35.78(94.62%)	0.000482656	2.460396356 Hartree
81	RY*(7)C2 s(23.58%)p0.32(7.59%)d2.92(68.83%)	0.000183421	3.061744154 Hartree
82	RY*(8)C2 s(0.00%)p1.00(15.20%)d5.58(84.80%)	0.000153257	1.666794696 Hartree
83	RY*(9)C2 s(75.15%)p0.01(0.67%)d0.32(24.18%)	0.000069452	3.135573268 Hartree
84	RY*(10)C2 s(3.72%)p0.11(0.42%)d25.79(95.86%)	0.000020283	2.376388668 Hartree
85	RY*(1)C3 s(2.89%)p31.12(90.05%)d2.44(7.06%)	0.004318826	1.801671243 Hartree
86	RY*(2)C3 s(1.55%)p59.65(92.40%)d3.91(6.05%)	0.002707244	1.003346536 Hartree
87	RY*(3)C3 s(90.58%)p0.07(6.15%)d0.04(3.27%)	0.001702624	1.288087973 Hartree
88	RY*(4)C3 s(0.00%)p1.00(84.80%)d0.18(15.20%)	0.001453068	0.892100927 Hartree
89	RY*(5)C3 s(0.00%)p1.00(0.06%)d99.99(99.94%)	0.000930432	1.964401014 Hartree
90	RY*(6)C3 s(2.64%)p1.03(2.74%)d35.78(94.62%)	0.000482656	2.460396356 Hartree
91	RY*(7)C3 s(23.58%)p0.32(7.59%)d2.92(68.83%)	0.000183421	3.061744154 Hartree
92	RY*(8)C3 s(0.00%)p1.00(15.20%)d5.58(84.80%)	0.000153257	1.666794696 Hartree
93	RY*(9)C3 s(75.15%)p0.01(0.67%)d0.32(24.18%)	0.000069452	3.135573266 Hartree
94	RY*(10)C3 s(3.72%)p0.11(0.42%)d25.79(95.86%)	0.000020283	2.376388670 Hartree
95	RY*(1)C4 s(2.89%)p31.12(90.05%)d2.44(7.06%)	0.004318826	1.801671243 Hartree
96	RY*(2)C4 s(1.55%)p59.65(92.40%)d3.91(6.05%)	0.002707244	1.003346536 Hartree
97	RY*(3)C4 s(90.58%)p0.07(6.15%)d0.04(3.27%)	0.001702624	1.288087973 Hartree
98	RY*(4)C4 s(0.00%)p1.00(84.80%)d0.18(15.20%)	0.001453068	0.892100927 Hartree
99	RY*(5)C4 s(0.00%)p1.00(0.06%)d99.99(99.94%)	0.000930432	1.964401014 Hartree
100	RY*(6)C4 s(2.64%)p1.03(2.74%)d35.78(94.62%)	0.000482656	2.460396357 Hartree
101	RY*(7)C4 s(23.58%)p0.32(7.59%)d2.92(68.83%)	0.000183421	3.061744154 Hartree
102	RY*(8)C4 s(0.00%)p1.00(15.20%)d5.58(84.80%)	0.000153257	1.666794696 Hartree
103	RY*(9)C4 s(75.15%)p0.01(0.67%)d0.32(24.18%)	0.000069452	3.135573266 Hartree
104	RY*(10)C4 s(3.72%)p0.11(0.42%)d25.79(95.86%)	0.000020283	2.376388670 Hartree
105	RY*(1)C5 s(37.26%)p1.67(62.08%)d0.02(0.65%)	0.003444424	1.453590658 Hartree
106	RY*(2)C5 s(2.97%)p29.57(87.79%)d3.11(9.24%)	0.002915448	0.840604861 Hartree
107	RY*(3)C5 s(0.00%)p1.00(32.22%)d2.10(67.78%)	0.001180121	1.664119569 Hartree
108	RY*(4)C5 s(59.82%)p0.66(39.66%)d0.01(0.52%)	0.000992820	2.017836816 Hartree
109	RY*(5)C5 s(0.00%)p1.00(67.51%)d0.48(32.49%)	0.000152705	1.152194711 Hartree
110	RY*(6)C5 s(97.72%)p0.01(0.49%)d0.02(1.79%)	0.000087119	3.016002591 Hartree
111	RY*(7)C5 s(1.06%)p6.78(7.18%)d86.67(91.76%)	0.000016016	2.077111461 Hartree
112	RY*(8)C5 s(0.57%)p0.11(0.06%)d99.99(99.37%)	0.000011981	2.901687746 Hartree
113	RY*(9)C5 s(0.66%)p4.27(2.80%)d99.99(96.55%)	0.000008066	2.192563266 Hartree
114	RY*(10)C5 s(0.00%)p1.00(0.31%)d99.99(99.69%)	0.000003079	1.734871683 Hartree
115	RY*(1)C6 s(62.16%)p0.61(37.66%)d0.00(0.18%)	0.002193632	2.241061282 Hartree
116	RY*(2)C6 s(0.00%)p1.00(97.05%)d0.03(2.95%)	0.000897810	0.609741144 Hartree
117	RY*(3)C6 s(86.63%)p0.15(13.15%)d0.00(0.23%)	0.000071774	2.540096182 Hartree
118	RY*(4)C6 s(5.76%)p15.91(91.60%)d0.46(2.64%)	0.000071401	0.744718481 Hartree
119	RY*(5)C6 s(38.52%)p1.27(48.79%)d0.33(12.69%)	0.000050513	1.192701996 Hartree
120	RY*(6)C6 s(0.00%)p1.00(1.69%)d58.07(98.31%)	0.000000090	1.870114319 Hartree
121	RY*(7)C6 s(0.00%)p1.00(1.33%)d74.20(98.67%)	0.000000199	1.840609309 Hartree
122	RY*(8)C6 s(5.32%)p0.94(4.99%)d16.87(89.69%)	0.000004985	2.358705585 Hartree
123	RY*(9)C6 s(1.57%)p1.32(2.06%)d61.50(96.37%)	0.000001428	1.970591431 Hartree
124	RY*(10)C6 s(0.13%)p14.81(1.85%)d99.99(98.02%)	0.000000779	1.972762043 Hartree
125	RY*(1)H7 s(100.00%)	0.000577685	0.497150382 Hartree
126	RY*(1)C8 s(37.26%)p1.67(62.08%)d0.02(0.65%)	0.003444424	1.453590658 Hartree
127	RY*(2)C8 s(2.97%)p29.57(87.79%)d3.11(9.24%)	0.002915448	0.840604861 Hartree
128	RY*(3)C8 s(0.00%)p1.00(32.22%)d2.10(67.78%)	0.001180121	1.664119569 Hartree
129	RY*(4)C8 s(59.82%)p0.66(39.66%)d0.01(0.52%)	0.000992820	2.017836816 Hartree
130	RY*(5)C8 s(0.00%)p1.00(67.51%)d0.48(32.49%)	0.000152705	1.152194711 Hartree
131	RY*(6)C8 s(97.72%)p0.01(0.49%)d0.02(1.79%)	0.000087119	3.016002589 Hartree
132	RY*(7)C8 s(1.06%)p6.78(7.18%)d86.67(91.76%)	0.000016016	2.077111461 Hartree
133	RY*(8)C8 s(0.57%)p0.11(0.06%)d99.99(99.37%)	0.000011981	2.901687748 Hartree
134	RY*(9)C8 s(0.66%)p4.27(2.80%)d99.99(96.55%)	0.000008066	2.192563267 Hartree
135	RY*(10)C8 s(0.00%)p1.00(0.31%)d99.99(99.69%)	0.000003079	1.734871683 Hartree
136	RY*(1)C9 s(62.16%)p0.61(37.66%)d0.00(0.18%)	0.002193632	2.241061281 Hartree
137	RY*(2)C9 s(0.00%)p1.00(97.05%)d0.03(2.95%)	0.000897810	0.609741144 Hartree
138	RY*(3)C9 s(86.63%)p0.15(13.15%)d0.00(0.23%)	0.000071774	2.540096207 Hartree
139	RY*(4)C9 s(5.76%)p15.91(91.60%)d0.46(2.64%)	0.000071401	0.744718473 Hartree
140	RY*(5)C9 s(38.52%)p1.27(48.79%)d0.33(12.69%)	0.000050513	1.192701980 Hartree
141	RY*(6)C9 s(0.00%)p1.00(1.69%)d58.07(98.31%)	0.000000090	1.870114319 Hartree
142	RY*(7)C9 s(0.00%)p1.00(1.33%)d74.20(98.67%)	0.000000199	1.840609309 Hartree
143	RY*(8)C9 s(5.32%)p0.94(4.99%)d16.87(89.69%)	0.000004985	2.358705584 Hartree
144	RY*(9)C9 s(1.57%)p1.32(2.06%)d61.50(96.37%)	0.000001428	1.970591431 Hartree
145	RY*(10)C9 s(0.13%)p14.81(1.85%)d99.99(98.02%)	0.000000779	1.972762044 Hartree
146	RY*(1)H10 s(100.00%)	0.000577685	0.497150382 Hartree
147	RY*(1)C11 s(37.26%)p1.67(62.08%)d0.02(0.65%)	0.003444424	1.453590658 Hartree
148	RY*(2)C11 s(2.97%)p29.57(87.79%)d3.11(9.24%)	0.002915448	0.840604861 Hartree
149	RY*(3)C11 s(0.00%)p1.00(32.22%)d2.10(67.78%)	0.001180121	1.664119569 Hartree
150	RY*(4)C11 s(59.82%)p0.66(39.66%)d0.01(0.52%)	0.000992820	2.017836816 Hartree
151	RY*(5)C11 s(0.00%)p1.00(67.51%)d0.48(32.49%)	0.000152705	1.152194711 Hartree
152	RY*(6)C11 s(97.72%)p0.01(0.49%)d0.02(1.79%)	0.000087119	3.016002588 Hartree
153	RY*(7)C11 s(1.06%)p6.78(7.18%)d86.67(91.76%)	0.000016016	2.077111461 Hartree
154	RY*(8)C11 s(0.57%)p0.11(0.06%)d99.99(99.37%)	0.000011981	2.901687750 Hartree
155	RY*(9)C11 s(0.66%)p4.27(2.80%)d99.99(96.55%)	0.000008066	2.192563266 Hartree
156	RY*(10)C11 s(0.00%)p1.00(0.31%)d99.99(99.69%)	0.000003079	1.734871683 Hartree
157	RY*(1)C12 s(62.16%)p0.61(37.66%)d0.00(0.18%)	0.002193632	2.241061281 Hartree
158	RY*(2)C12 s(0.00%)p1.00(97.05%)d0.03(2.95%)	0.000897810	0.609741144 Hartree
159	RY*(3)C12 s(86.63%)p0.15(13.15%)d0.00(0.23%)	0.000071774	2.540096212 Hartree
160	RY*(4)C12 s(5.76%)p15.91(91.60%)d0.46(2.64%)	0.000071401	0.744718472 Hartree
161	RY*(5)C12 s(38.52%)p1.27(48.79%)d0.33(12.69%)	0.000050513	1.192701976 Hartree
162	RY*(6)C12 s(0.00%)p1.00(1.69%)d58.07(98.31%)	0.000000090	1.870114319 Hartree
163	RY*(7)C12 s(0.00%)p1.00(1.33%)d74.20(98.67%)	0.000000199	1.840609309 Hartree
164	RY*(8)C12 s(5.32%)p0.94(4.99%)d16.87(89.69%)	0.000004985	2.358705584 Hartree
165	RY*(9)C12 s(1.57%)p1.32(2.06%)d61.50(96.37%)	0.000001428	1.970591431 Hartree
166	RY*(10)C12 s(0.13%)p14.81(1.85%)d99.99(98.02%)	0.000000779	1.972762044 Hartree
167	RY*(1)H13 s(100.00%)	0.000577685	0.497150382 Hartree
168	RY*(1)C14 s(37.26%)p1.67(62.08%)d0.02(0.65%)	0.003444424	1.453590658 Hartree
169	RY*(2)C14 s(2.97%)p29.57(87.79%)d3.11(9.24%)	0.002915448	0.840604861 Hartree
170	RY*(3)C14 s(0.00%)p1.00(32.22%)d2.10(67.78%)	0.001180121	1.664119569 Hartree
171	RY*(4)C14 s(59.82%)p0.66(39.66%)d0.01(0.52%)	0.000992820	2.017836816 Hartree
172	RY*(5)C14 s(0.00%)p1.00(67.51%)d0.48(32.49%)	0.000152705	1.152194711 Hartree
173	RY*(6)C14 s(97.72%)p0.01(0.49%)d0.02(1.79%)	0.000087119	3.016002593 Hartree
174	RY*(7)C14 s(1.06%)p6.78(7.18%)d86.67(91.76%)	0.000016016	2.077111461 Hartree
175	RY*(8)C14 s(0.57%)p0.11(0.06%)d99.99(99.37%)	0.000011981	2.901687744 Hartree
176	RY*(9)C14 s(0.66%)p4.27(2.80%)d99.99(96.55%)	0.000008066	2.192563266 Hartree
177	RY*(10)C14 s(0.00%)p1.00(0.31%)d99.99(99.69%)	0.000003079	1.734871683 Hartree
178	RY*(1)C15 s(62.16%)p0.61(37.66%)d0.00(0.18%)	0.002193632	2.241061281 Hartree
179	RY*(2)C15 s(0.00%)p1.00(97.05%)d0.03(2.95%)	0.000897810	0.609741144 Hartree
180	RY*(3)C15 s(86.63%)p0.15(13.15%)d0.00(0.23%)	0.000071774	2.540096202 Hartree
181	RY*(4)C15 s(5.76%)p15.91(91.60%)d0.46(2.64%)	0.000071401	0.744718474 Hartree
182	RY*(5)C15 s(38.52%)p1.27(48.79%)d0.33(12.69%)	0.000050513	1.192701983 Hartree
183	RY*(6)C15 s(0.00%)p1.00(1.69%)d58.07(98.31%)	0.000000090	1.870114319 Hartree
184	RY*(7)C15 s(0.00%)p1.00(1.33%)d74.20(98.67%)	0.000000199	1.840609309 Hartree
185	RY*(8)C15 s(5.32%)p0.94(4.99%)d16.87(89.69%)	0.000004985	2.358705585 Hartree
186	RY*(9)C15 s(1.57%)p1.32(2.06%)d61.50(96.37%)	0.000001428	1.970591431 Hartree
187	RY*(10)C15 s(0.13%)p14.81(1.85%)d99.99(98.02%)	0.000000779	1.972762044 Hartree
188	RY*(1)H16 s(100.00%)	0.000577685	0.497150382 Hartree

Natural Bond Orbitals

Display Range		- / 188
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	5034, 5035	1.959999003	-0.712594583 Hartree
2	BD(2)C1-C2	5036, 5037	1.827687391	-0.273749734 Hartree
3	BD(1)C1-C4	5038, 5039	1.935454460	-0.558997908 Hartree
4	BD(1)C1-C14	5040, 5041	1.979133673	-0.747778650 Hartree
5	BD(1)C2-C3	5042, 5043	1.935454460	-0.558997908 Hartree
6	BD(1)C2-C11	5044, 5045	1.979133672	-0.747778649 Hartree
7	BD(1)C3-C4	5046, 5047	1.959999003	-0.712594583 Hartree
8	BD(2)C3-C4	5048, 5049	1.827687391	-0.273749734 Hartree
9	BD(1)C3-C8	5050, 5051	1.979133673	-0.747778650 Hartree
10	BD(1)C4-C5	5052, 5053	1.979133672	-0.747778649 Hartree
11	BD(1)C5-C6	5054, 5055	1.983822458	-0.853058906 Hartree
12	BD(2)C5-C6	5056, 5057	1.967462570	-0.286008442 Hartree
13	BD(3)C5-C6	5058, 5059	1.891247271	-0.282978679 Hartree
14	BD(1)C6-H7	5060, 5061	1.989813181	-0.600928701 Hartree
15	BD(1)C8-C9	5062, 5063	1.983822458	-0.853058906 Hartree
16	BD(2)C8-C9	5064, 5065	1.967462570	-0.286008442 Hartree
17	BD(3)C8-C9	5066, 5067	1.891247271	-0.282978679 Hartree
18	BD(1)C9-H10	5068, 5069	1.989813181	-0.600928701 Hartree
19	BD(1)C11-C12	5070, 5071	1.983822458	-0.853058906 Hartree
20	BD(2)C11-C12	5072, 5073	1.967462570	-0.286008442 Hartree
21	BD(3)C11-C12	5074, 5075	1.891247271	-0.282978679 Hartree
22	BD(1)C12-H13	5076, 5077	1.989813181	-0.600928701 Hartree
23	BD(1)C14-C15	5078, 5079	1.983822458	-0.853058906 Hartree
24	BD(2)C14-C15	5080, 5081	1.967462570	-0.286008442 Hartree
25	BD(3)C14-C15	5082, 5083	1.891247271	-0.282978679 Hartree
26	BD(1)C15-H16	5084, 5085	1.989813181	-0.600928701 Hartree
27	CR(1)C1	5086	1.998822763	-10.091389268 Hartree
28	CR(1)C2	5087	1.998822763	-10.091389268 Hartree
29	CR(1)C3	5088	1.998822763	-10.091389268 Hartree
30	CR(1)C4	5089	1.998822763	-10.091389268 Hartree
31	CR(1)C5	5090	1.998826552	-10.047641532 Hartree
32	CR(1)C6	5091	1.998541871	-10.058676824 Hartree
33	CR(1)C8	5092	1.998826552	-10.047641532 Hartree
34	CR(1)C9	5093	1.998541871	-10.058676824 Hartree
35	CR(1)C11	5094	1.998826552	-10.047641532 Hartree
36	CR(1)C12	5095	1.998541871	-10.058676824 Hartree
37	CR(1)C14	5096	1.998826552	-10.047641532 Hartree
38	CR(1)C15	5097	1.998541871	-10.058676824 Hartree
39	RY*(1)C1	5098	0.004318826	1.801671243 Hartree
40	RY*(2)C1	5099	0.002707244	1.003346536 Hartree
41	RY*(3)C1	5100	0.001702624	1.288087973 Hartree
42	RY*(4)C1	5101	0.001453068	0.892100927 Hartree
43	RY*(5)C1	5102	0.000930432	1.964401014 Hartree
44	RY*(6)C1	5103	0.000482656	2.460396356 Hartree
45	RY*(7)C1	5104	0.000183421	3.061744156 Hartree
46	RY*(8)C1	5105	0.000153257	1.666794696 Hartree
47	RY*(9)C1	5106	0.000069452	3.135573266 Hartree
48	RY*(10)C1	5107	0.000020283	2.376388669 Hartree
49	RY*(1)C2	5108	0.004318826	1.801671243 Hartree
50	RY*(2)C2	5109	0.002707244	1.003346536 Hartree
51	RY*(3)C2	5110	0.001702624	1.288087973 Hartree
52	RY*(4)C2	5111	0.001453068	0.892100927 Hartree
53	RY*(5)C2	5112	0.000930432	1.964401014 Hartree
54	RY*(6)C2	5113	0.000482656	2.460396356 Hartree
55	RY*(7)C2	5114	0.000183421	3.061744154 Hartree
56	RY*(8)C2	5115	0.000153257	1.666794696 Hartree
57	RY*(9)C2	5116	0.000069452	3.135573268 Hartree
58	RY*(10)C2	5117	0.000020283	2.376388668 Hartree
59	RY*(1)C3	5118	0.004318826	1.801671243 Hartree
60	RY*(2)C3	5119	0.002707244	1.003346536 Hartree
61	RY*(3)C3	5120	0.001702624	1.288087973 Hartree
62	RY*(4)C3	5121	0.001453068	0.892100927 Hartree
63	RY*(5)C3	5122	0.000930432	1.964401014 Hartree
64	RY*(6)C3	5123	0.000482656	2.460396356 Hartree
65	RY*(7)C3	5124	0.000183421	3.061744154 Hartree
66	RY*(8)C3	5125	0.000153257	1.666794696 Hartree
67	RY*(9)C3	5126	0.000069452	3.135573266 Hartree
68	RY*(10)C3	5127	0.000020283	2.376388670 Hartree
69	RY*(1)C4	5128	0.004318826	1.801671243 Hartree
70	RY*(2)C4	5129	0.002707244	1.003346536 Hartree
71	RY*(3)C4	5130	0.001702624	1.288087973 Hartree
72	RY*(4)C4	5131	0.001453068	0.892100927 Hartree
73	RY*(5)C4	5132	0.000930432	1.964401014 Hartree
74	RY*(6)C4	5133	0.000482656	2.460396357 Hartree
75	RY*(7)C4	5134	0.000183421	3.061744154 Hartree
76	RY*(8)C4	5135	0.000153257	1.666794696 Hartree
77	RY*(9)C4	5136	0.000069452	3.135573266 Hartree
78	RY*(10)C4	5137	0.000020283	2.376388670 Hartree
79	RY*(1)C5	5138	0.003444424	1.453590658 Hartree
80	RY*(2)C5	5139	0.002915448	0.840604861 Hartree
81	RY*(3)C5	5140	0.001180121	1.664119569 Hartree
82	RY*(4)C5	5141	0.000992820	2.017836816 Hartree
83	RY*(5)C5	5142	0.000152705	1.152194711 Hartree
84	RY*(6)C5	5143	0.000087119	3.016002591 Hartree
85	RY*(7)C5	5144	0.000016016	2.077111461 Hartree
86	RY*(8)C5	5145	0.000011981	2.901687746 Hartree
87	RY*(9)C5	5146	0.000008066	2.192563266 Hartree
88	RY*(10)C5	5147	0.000003079	1.734871683 Hartree
89	RY*(1)C6	5148	0.002193632	2.241061282 Hartree
90	RY*(2)C6	5149	0.000897810	0.609741144 Hartree
91	RY*(3)C6	5150	0.000071774	2.540096182 Hartree
92	RY*(4)C6	5151	0.000071401	0.744718481 Hartree
93	RY*(5)C6	5152	0.000050513	1.192701996 Hartree
94	RY*(6)C6	5153	0.000000090	1.870114319 Hartree
95	RY*(7)C6	5154	0.000000199	1.840609309 Hartree
96	RY*(8)C6	5155	0.000004985	2.358705585 Hartree
97	RY*(9)C6	5156	0.000001428	1.970591431 Hartree
98	RY*(10)C6	5157	0.000000779	1.972762043 Hartree
99	RY*(1)H7	5158	0.000577685	0.497150382 Hartree
100	RY*(1)C8	5159	0.003444424	1.453590658 Hartree
101	RY*(2)C8	5160	0.002915448	0.840604861 Hartree
102	RY*(3)C8	5161	0.001180121	1.664119569 Hartree
103	RY*(4)C8	5162	0.000992820	2.017836816 Hartree
104	RY*(5)C8	5163	0.000152705	1.152194711 Hartree
105	RY*(6)C8	5164	0.000087119	3.016002589 Hartree
106	RY*(7)C8	5165	0.000016016	2.077111461 Hartree
107	RY*(8)C8	5166	0.000011981	2.901687748 Hartree
108	RY*(9)C8	5167	0.000008066	2.192563267 Hartree
109	RY*(10)C8	5168	0.000003079	1.734871683 Hartree
110	RY*(1)C9	5169	0.002193632	2.241061281 Hartree
111	RY*(2)C9	5170	0.000897810	0.609741144 Hartree
112	RY*(3)C9	5171	0.000071774	2.540096207 Hartree
113	RY*(4)C9	5172	0.000071401	0.744718473 Hartree
114	RY*(5)C9	5173	0.000050513	1.192701980 Hartree
115	RY*(6)C9	5174	0.000000090	1.870114319 Hartree
116	RY*(7)C9	5175	0.000000199	1.840609309 Hartree
117	RY*(8)C9	5176	0.000004985	2.358705584 Hartree
118	RY*(9)C9	5177	0.000001428	1.970591431 Hartree
119	RY*(10)C9	5178	0.000000779	1.972762044 Hartree
120	RY*(1)H10	5179	0.000577685	0.497150382 Hartree
121	RY*(1)C11	5180	0.003444424	1.453590658 Hartree
122	RY*(2)C11	5181	0.002915448	0.840604861 Hartree
123	RY*(3)C11	5182	0.001180121	1.664119569 Hartree
124	RY*(4)C11	5183	0.000992820	2.017836816 Hartree
125	RY*(5)C11	5184	0.000152705	1.152194711 Hartree
126	RY*(6)C11	5185	0.000087119	3.016002588 Hartree
127	RY*(7)C11	5186	0.000016016	2.077111461 Hartree
128	RY*(8)C11	5187	0.000011981	2.901687750 Hartree
129	RY*(9)C11	5188	0.000008066	2.192563266 Hartree
130	RY*(10)C11	5189	0.000003079	1.734871683 Hartree
131	RY*(1)C12	5190	0.002193632	2.241061281 Hartree
132	RY*(2)C12	5191	0.000897810	0.609741144 Hartree
133	RY*(3)C12	5192	0.000071774	2.540096212 Hartree
134	RY*(4)C12	5193	0.000071401	0.744718472 Hartree
135	RY*(5)C12	5194	0.000050513	1.192701976 Hartree
136	RY*(6)C12	5195	0.000000090	1.870114319 Hartree
137	RY*(7)C12	5196	0.000000199	1.840609309 Hartree
138	RY*(8)C12	5197	0.000004985	2.358705584 Hartree
139	RY*(9)C12	5198	0.000001428	1.970591431 Hartree
140	RY*(10)C12	5199	0.000000779	1.972762044 Hartree
141	RY*(1)H13	5200	0.000577685	0.497150382 Hartree
142	RY*(1)C14	5201	0.003444424	1.453590658 Hartree
143	RY*(2)C14	5202	0.002915448	0.840604861 Hartree
144	RY*(3)C14	5203	0.001180121	1.664119569 Hartree
145	RY*(4)C14	5204	0.000992820	2.017836816 Hartree
146	RY*(5)C14	5205	0.000152705	1.152194711 Hartree
147	RY*(6)C14	5206	0.000087119	3.016002593 Hartree
148	RY*(7)C14	5207	0.000016016	2.077111461 Hartree
149	RY*(8)C14	5208	0.000011981	2.901687744 Hartree
150	RY*(9)C14	5209	0.000008066	2.192563266 Hartree
151	RY*(10)C14	5210	0.000003079	1.734871683 Hartree
152	RY*(1)C15	5211	0.002193632	2.241061281 Hartree
153	RY*(2)C15	5212	0.000897810	0.609741144 Hartree
154	RY*(3)C15	5213	0.000071774	2.540096202 Hartree
155	RY*(4)C15	5214	0.000071401	0.744718474 Hartree
156	RY*(5)C15	5215	0.000050513	1.192701983 Hartree
157	RY*(6)C15	5216	0.000000090	1.870114319 Hartree
158	RY*(7)C15	5217	0.000000199	1.840609309 Hartree
159	RY*(8)C15	5218	0.000004985	2.358705585 Hartree
160	RY*(9)C15	5219	0.000001428	1.970591431 Hartree
161	RY*(10)C15	5220	0.000000779	1.972762044 Hartree
162	RY*(1)H16	5221	0.000577685	0.497150382 Hartree
163	BD*(1)C1-C2		0.028033532	0.609491926 Hartree
164	BD*(2)C1-C2		0.193186572	0.041388823 Hartree
165	BD*(1)C1-C4		0.047376360	0.348658842 Hartree
166	BD*(1)C1-C14		0.033557255	0.600260837 Hartree
167	BD*(1)C2-C3		0.047376360	0.348658842 Hartree
168	BD*(1)C2-C11		0.033557255	0.600260837 Hartree
169	BD*(1)C3-C4		0.028033532	0.609491926 Hartree
170	BD*(2)C3-C4		0.193186572	0.041388823 Hartree
171	BD*(1)C3-C8		0.033557255	0.600260837 Hartree
172	BD*(1)C4-C5		0.033557255	0.600260837 Hartree
173	BD*(1)C5-C6		0.016609658	0.990850238 Hartree
174	BD*(2)C5-C6		0.023526545	0.114142626 Hartree
175	BD*(3)C5-C6		0.093544986	0.110310982 Hartree
176	BD*(1)C6-H7		0.004519216	0.482743992 Hartree
177	BD*(1)C8-C9		0.016609658	0.990850238 Hartree
178	BD*(2)C8-C9		0.023526545	0.114142626 Hartree
179	BD*(3)C8-C9		0.093544986	0.110310982 Hartree
180	BD*(1)C9-H10		0.004519216	0.482743992 Hartree
181	BD*(1)C11-C12		0.016609658	0.990850238 Hartree
182	BD*(2)C11-C12		0.023526545	0.114142626 Hartree
183	BD*(3)C11-C12		0.093544986	0.110310982 Hartree
184	BD*(1)C12-H13		0.004519216	0.482743992 Hartree
185	BD*(1)C14-C15		0.016609658	0.990850238 Hartree
186	BD*(2)C14-C15		0.023526545	0.114142626 Hartree
187	BD*(3)C14-C15		0.093544986	0.110310982 Hartree
188	BD*(1)C15-H16		0.004519216	0.482743992 Hartree

Quote

IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934