WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C7H13(1+)
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-274.302337133 Hartree
Dipole Moment	1.8562 Debye
Server	batch (363356)
CPU time	24.5 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.358778
2	C	0.294606
3	C	-0.358778
4	C	-0.305086
5	C	-0.283056
6	C	-0.305086
7	H	0.225806
8	H	0.193412
9	H	0.184601
10	H	0.212556
11	H	0.193412
12	H	0.225806
13	H	0.226485
14	H	0.219935
15	C	-0.544981
16	H	0.264280
17	H	0.234224
18	H	0.234224
19	H	0.226485
20	H	0.219935

Molecular Orbitals

Display Range		- / 131
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-10.47895 Hartree
2	-	2	-10.38788 Hartree
3	-	2	-10.38787 Hartree
4	-	2	-10.38419 Hartree
5	-	2	-10.37855 Hartree
6	-	2	-10.37854 Hartree
7	-	2	-10.35310 Hartree
8	-	2	-1.05960 Hartree
9	-	2	-0.96247 Hartree
10	-	2	-0.93992 Hartree
11	-	2	-0.89130 Hartree
12	-	2	-0.80897 Hartree
13	-	2	-0.76936 Hartree
14	-	2	-0.72995 Hartree
15	-	2	-0.67208 Hartree
16	-	2	-0.66168 Hartree
17	-	2	-0.63052 Hartree
18	-	2	-0.62305 Hartree
19	-	2	-0.59791 Hartree
20	-	2	-0.59429 Hartree
21	-	2	-0.58312 Hartree
22	-	2	-0.56498 Hartree
23	-	2	-0.54663 Hartree
24	-	2	-0.53762 Hartree
25	-	2	-0.50870 Hartree
26	-	2	-0.50502 Hartree
27	-	2	-0.50335 Hartree
28	-	0	-0.29130 Hartree
29	-	0	-0.08782 Hartree
30	-	0	-0.05879 Hartree
31	-	0	-0.04676 Hartree
32	-	0	-0.04170 Hartree
33	-	0	-0.03549 Hartree
34	-	0	-0.02199 Hartree
35	-	0	-0.01763 Hartree
36	-	0	-0.01190 Hartree
37	-	0	0.00004 Hartree
38	-	0	0.00926 Hartree
39	-	0	0.01625 Hartree
40	-	0	0.02040 Hartree
41	-	0	0.02909 Hartree
42	-	0	0.04132 Hartree
43	-	0	0.04758 Hartree
44	-	0	0.05624 Hartree
45	-	0	0.08756 Hartree
46	-	0	0.10285 Hartree
47	-	0	0.13461 Hartree
48	-	0	0.14314 Hartree
49	-	0	0.31285 Hartree
50	-	0	0.32474 Hartree
51	-	0	0.34655 Hartree
52	-	0	0.34898 Hartree
53	-	0	0.35424 Hartree
54	-	0	0.37280 Hartree
55	-	0	0.40341 Hartree
56	-	0	0.40607 Hartree
57	-	0	0.42602 Hartree
58	-	0	0.45058 Hartree
59	-	0	0.47610 Hartree
60	-	0	0.49770 Hartree
61	-	0	0.53783 Hartree
62	-	0	0.55363 Hartree
63	-	0	0.56619 Hartree
64	-	0	0.57742 Hartree
65	-	0	0.58410 Hartree
66	-	0	0.60007 Hartree
67	-	0	0.64975 Hartree
68	-	0	0.66048 Hartree
69	-	0	0.67467 Hartree
70	-	0	0.67559 Hartree
71	-	0	0.70154 Hartree
72	-	0	0.71316 Hartree
73	-	0	0.72585 Hartree
74	-	0	0.75526 Hartree
75	-	0	0.75778 Hartree
76	-	0	0.77357 Hartree
77	-	0	0.77647 Hartree
78	-	0	0.79084 Hartree
79	-	0	0.79911 Hartree
80	-	0	0.80016 Hartree
81	-	0	0.88153 Hartree
82	-	0	0.96243 Hartree
83	-	0	1.02808 Hartree
84	-	0	1.02847 Hartree
85	-	0	1.11357 Hartree
86	-	0	1.13317 Hartree
87	-	0	1.19745 Hartree
88	-	0	1.22152 Hartree
89	-	0	1.34603 Hartree
90	-	0	1.38132 Hartree
91	-	0	1.41249 Hartree
92	-	0	1.49197 Hartree
93	-	0	1.49748 Hartree
94	-	0	1.54080 Hartree
95	-	0	1.60861 Hartree
96	-	0	1.61202 Hartree
97	-	0	1.68109 Hartree
98	-	0	1.72323 Hartree
99	-	0	1.72892 Hartree
100	-	0	1.76611 Hartree
101	-	0	1.78697 Hartree
102	-	0	1.80595 Hartree
103	-	0	1.81880 Hartree
104	-	0	1.87021 Hartree
105	-	0	1.88912 Hartree
106	-	0	1.93011 Hartree
107	-	0	1.97656 Hartree
108	-	0	1.98896 Hartree
109	-	0	2.07775 Hartree
110	-	0	2.09773 Hartree
111	-	0	2.11610 Hartree
112	-	0	2.12202 Hartree
113	-	0	2.15775 Hartree
114	-	0	2.19067 Hartree
115	-	0	2.19648 Hartree
116	-	0	2.22576 Hartree
117	-	0	2.26430 Hartree
118	-	0	2.30207 Hartree
119	-	0	2.41462 Hartree
120	-	0	2.43869 Hartree
121	-	0	2.51804 Hartree
122	-	0	2.54459 Hartree
123	-	0	2.60282 Hartree
124	-	0	2.62288 Hartree
125	-	0	3.92139 Hartree
126	-	0	3.99213 Hartree
127	-	0	4.04545 Hartree
128	-	0	4.15396 Hartree
129	-	0	4.33978 Hartree
130	-	0	4.36232 Hartree
131	-	0	4.39690 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.53786
2	C	0.43580
3	C	-0.53786
4	C	-0.42784
5	C	-0.49497
6	C	-0.42784
7	H	0.29494
8	H	0.25784
9	H	0.25859
10	H	0.29451
11	H	0.25784
12	H	0.29494
13	H	0.29660
14	H	0.29156
15	C	-0.76342
16	H	0.33516
17	H	0.29192
18	H	0.29192
19	H	0.29660
20	H	0.29156

Natural Atomic Orbitals

Display Range		- / 131
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999993683	-10.387833379 Hartree
2	C1 Val(2s)	1.062918539	-0.366688637 Hartree
3	C1 Ryd(3s)	0.000671172	1.336907482 Hartree
4	C1 Ryd(4s)	0.000038044	4.081391652 Hartree
5	C1 Val(2p)	1.249211879	-0.286421562 Hartree
6	C1 Ryd(3p)	0.005095826	0.683172674 Hartree
7	C1 Val(2p)	1.060870683	-0.268598213 Hartree
8	C1 Ryd(3p)	0.001346664	0.448908110 Hartree
9	C1 Val(2p)	1.149813507	-0.267157115 Hartree
10	C1 Ryd(3p)	0.003598978	0.542462368 Hartree
11	C1 Ryd(3d)	0.000683961	1.782048836 Hartree
12	C1 Ryd(3d)	0.001110359	1.956799118 Hartree
13	C1 Ryd(3d)	0.000698081	1.769450888 Hartree
14	C1 Ryd(3d)	0.000873864	1.961332109 Hartree
15	C1 Ryd(3d)	0.000934385	2.015669796 Hartree
16	C2 Cor(1s)	1.999995470	-10.478907817 Hartree
17	C2 Val(2s)	0.962254541	-0.363173931 Hartree
18	C2 Ryd(3s)	0.000947808	1.213642700 Hartree
19	C2 Ryd(4s)	0.000017954	3.981839038 Hartree
20	C2 Val(2p)	1.024226693	-0.256886602 Hartree
21	C2 Ryd(3p)	0.002580095	0.680170695 Hartree
22	C2 Val(2p)	0.500459613	-0.307671770 Hartree
23	C2 Ryd(3p)	0.001317842	0.556902007 Hartree
24	C2 Val(2p)	1.066014071	-0.244660266 Hartree
25	C2 Ryd(3p)	0.002264886	0.682616964 Hartree
26	C2 Ryd(3d)	0.000582943	1.816758805 Hartree
27	C2 Ryd(3d)	0.001017400	2.058927252 Hartree
28	C2 Ryd(3d)	0.000689460	1.780156601 Hartree
29	C2 Ryd(3d)	0.000828068	1.894592083 Hartree
30	C2 Ryd(3d)	0.000999905	2.071455894 Hartree
31	C3 Cor(1s)	1.999993683	-10.387833379 Hartree
32	C3 Val(2s)	1.062918539	-0.366688637 Hartree
33	C3 Ryd(3s)	0.000671172	1.336907482 Hartree
34	C3 Ryd(4s)	0.000038044	4.081391652 Hartree
35	C3 Val(2p)	1.249211879	-0.286421562 Hartree
36	C3 Ryd(3p)	0.005095826	0.683172674 Hartree
37	C3 Val(2p)	1.060870683	-0.268598213 Hartree
38	C3 Ryd(3p)	0.001346664	0.448908110 Hartree
39	C3 Val(2p)	1.149813507	-0.267157115 Hartree
40	C3 Ryd(3p)	0.003598978	0.542462368 Hartree
41	C3 Ryd(3d)	0.000683961	1.782048836 Hartree
42	C3 Ryd(3d)	0.001110359	1.956799118 Hartree
43	C3 Ryd(3d)	0.000698081	1.769450888 Hartree
44	C3 Ryd(3d)	0.000873864	1.961332109 Hartree
45	C3 Ryd(3d)	0.000934385	2.015669796 Hartree
46	C4 Cor(1s)	1.999993883	-10.378502869 Hartree
47	C4 Val(2s)	1.072042621	-0.363397414 Hartree
48	C4 Ryd(3s)	0.000637001	1.377436775 Hartree
49	C4 Ryd(4s)	0.000027603	4.025071280 Hartree
50	C4 Val(2p)	1.239834066	-0.262237287 Hartree
51	C4 Ryd(3p)	0.002906474	0.634678707 Hartree
52	C4 Val(2p)	0.925932482	-0.234943435 Hartree
53	C4 Ryd(3p)	0.001591695	0.480793606 Hartree
54	C4 Val(2p)	1.177890207	-0.249466699 Hartree
55	C4 Ryd(3p)	0.002792647	0.557788977 Hartree
56	C4 Ryd(3d)	0.000495688	1.787132365 Hartree
57	C4 Ryd(3d)	0.000911363	1.940278919 Hartree
58	C4 Ryd(3d)	0.000443586	1.823313178 Hartree
59	C4 Ryd(3d)	0.001220436	1.981023904 Hartree
60	C4 Ryd(3d)	0.001124596	1.973656059 Hartree
61	C5 Cor(1s)	1.999994040	-10.353064338 Hartree
62	C5 Val(2s)	1.045606936	-0.333896982 Hartree
63	C5 Ryd(3s)	0.000614886	1.313068966 Hartree
64	C5 Ryd(4s)	0.000043317	4.125419620 Hartree
65	C5 Val(2p)	1.195091447	-0.239216665 Hartree
66	C5 Ryd(3p)	0.002481274	0.561280982 Hartree
67	C5 Val(2p)	1.230085720	-0.249581488 Hartree
68	C5 Ryd(3p)	0.003783106	0.664518837 Hartree
69	C5 Val(2p)	1.011266600	-0.210504952 Hartree
70	C5 Ryd(3p)	0.001924802	0.477253810 Hartree
71	C5 Ryd(3d)	0.000495706	1.786085611 Hartree
72	C5 Ryd(3d)	0.000614178	1.928730397 Hartree
73	C5 Ryd(3d)	0.000482503	1.865441108 Hartree
74	C5 Ryd(3d)	0.001537200	2.034541120 Hartree
75	C5 Ryd(3d)	0.000943775	2.003437750 Hartree
76	C6 Cor(1s)	1.999993883	-10.378502869 Hartree
77	C6 Val(2s)	1.072042621	-0.363397414 Hartree
78	C6 Ryd(3s)	0.000637001	1.377436775 Hartree
79	C6 Ryd(4s)	0.000027603	4.025071280 Hartree
80	C6 Val(2p)	1.239834066	-0.262237287 Hartree
81	C6 Ryd(3p)	0.002906474	0.634678707 Hartree
82	C6 Val(2p)	0.925932482	-0.234943435 Hartree
83	C6 Ryd(3p)	0.001591695	0.480793606 Hartree
84	C6 Val(2p)	1.177890207	-0.249466699 Hartree
85	C6 Ryd(3p)	0.002792647	0.557788977 Hartree
86	C6 Ryd(3d)	0.000495688	1.787132365 Hartree
87	C6 Ryd(3d)	0.000911363	1.940278919 Hartree
88	C6 Ryd(3d)	0.000443586	1.823313178 Hartree
89	C6 Ryd(3d)	0.001220436	1.981023904 Hartree
90	C6 Ryd(3d)	0.001124596	1.973656059 Hartree
91	H7 Val(1s)	0.704287245	-0.028302412 Hartree
92	H7 Ryd(2s)	0.000768714	0.484281098 Hartree
93	H8 Val(1s)	0.740821200	-0.053907292 Hartree
94	H8 Ryd(2s)	0.001340004	0.502536775 Hartree
95	H9 Val(1s)	0.740077609	-0.043699567 Hartree
96	H9 Ryd(2s)	0.001327615	0.522392056 Hartree
97	H10 Val(1s)	0.704662188	-0.028460752 Hartree
98	H10 Ryd(2s)	0.000826684	0.509293664 Hartree
99	H11 Val(1s)	0.740821200	-0.053907292 Hartree
100	H11 Ryd(2s)	0.001340004	0.502536775 Hartree
101	H12 Val(1s)	0.704287245	-0.028302412 Hartree
102	H12 Ryd(2s)	0.000768714	0.484281098 Hartree
103	H13 Val(1s)	0.702197335	-0.063545368 Hartree
104	H13 Ryd(2s)	0.001206009	0.499710204 Hartree
105	H14 Val(1s)	0.707577732	-0.052333507 Hartree
106	H14 Ryd(2s)	0.000860459	0.484309046 Hartree
107	C15 Cor(1s)	1.999994310	-10.384156559 Hartree
108	C15 Val(2s)	1.120225818	-0.394497462 Hartree
109	C15 Ryd(3s)	0.000399187	1.118219240 Hartree
110	C15 Ryd(4s)	0.000023351	4.035821057 Hartree
111	C15 Val(2p)	1.102514943	-0.263700693 Hartree
112	C15 Ryd(3p)	0.001868482	0.370524463 Hartree
113	C15 Val(2p)	1.228742378	-0.302173663 Hartree
114	C15 Ryd(3p)	0.000623401	0.423587812 Hartree
115	C15 Val(2p)	1.300463741	-0.293918167 Hartree
116	C15 Ryd(3p)	0.004263635	0.522928748 Hartree
117	C15 Ryd(3d)	0.000463008	1.740058131 Hartree
118	C15 Ryd(3d)	0.000989658	1.970365484 Hartree
119	C15 Ryd(3d)	0.000402940	1.693751017 Hartree
120	C15 Ryd(3d)	0.001047382	1.978545226 Hartree
121	C15 Ryd(3d)	0.001401250	1.918826475 Hartree
122	H16 Val(1s)	0.664484055	-0.090962184 Hartree
123	H16 Ryd(2s)	0.000354582	0.497371169 Hartree
124	H17 Val(1s)	0.707486603	-0.066079204 Hartree
125	H17 Ryd(2s)	0.000591498	0.497582797 Hartree
126	H18 Val(1s)	0.707486603	-0.066079204 Hartree
127	H18 Ryd(2s)	0.000591498	0.497582797 Hartree
128	H19 Val(1s)	0.702197335	-0.063545368 Hartree
129	H19 Ryd(2s)	0.001206009	0.499710204 Hartree
130	H20 Val(1s)	0.707577732	-0.052333507 Hartree
131	H20 Ryd(2s)	0.000860459	0.484309046 Hartree

Natural Hybrid Orbitals

Display Range		- / 131
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999993683	-10.387833379 Hartree
2	CR(1)C2 s(100.00%)	1.999995470	-10.478907817 Hartree
3	CR(1)C3 s(100.00%)	1.999993683	-10.387833379 Hartree
4	CR(1)C4 s(100.00%)	1.999993883	-10.378502869 Hartree
5	CR(1)C5 s(100.00%)	1.999994040	-10.353064338 Hartree
6	CR(1)C6 s(100.00%)	1.999993883	-10.378502869 Hartree
7	CR(1)C15 s(100.00%)	1.999994310	-10.384156559 Hartree
8	BD(1)C1(C2) 1s(27.72%)p2.60(72.20%)d0.00(0.08%)	0.972325040	-0.250739162 Hartree
9	BD(1)C2(C1) 2s(33.37%)p2.00(66.58%)d0.00(0.06%)	1.030565370	-0.280437199 Hartree
10	BD(1)C1(C6) 1s(23.04%)p3.34(76.90%)d0.00(0.06%)	1.009285111	-0.282016998 Hartree
11	BD(1)C6(C1) 6s(22.44%)p3.45(77.50%)d0.00(0.06%)	0.881532363	-0.261148630 Hartree
12	BD(1)C1(H19) 1s(23.71%)p3.21(76.21%)d0.00(0.08%)	1.269846364	-0.319781631 Hartree
13	BD(1)H19(C1) 19s(100.00%)	0.702192117	-0.061930035 Hartree
14	BD(1)C1(H20) 1s(25.44%)p2.93(74.48%)d0.00(0.08%)	1.279083990	-0.317342895 Hartree
15	BD(1)H20(C1) 20s(100.00%)	0.707575320	-0.051248146 Hartree
16	BD(1)C2(C3) 2s(33.37%)p2.00(66.58%)d0.00(0.06%)	1.030565370	-0.280437199 Hartree
17	BD(1)C3(C2) 3s(27.72%)p2.60(72.20%)d0.00(0.08%)	0.972325040	-0.250739162 Hartree
18	BD(1)C2(C15) 2s(33.14%)p2.02(66.81%)d0.00(0.05%)	1.032491880	-0.288157235 Hartree
19	BD(1)C15(C2) 15s(28.63%)p2.49(71.29%)d0.00(0.08%)	0.970312344	-0.255645246 Hartree
20	BD(1)C3(C4) 3s(23.04%)p3.34(76.90%)d0.00(0.06%)	1.009285111	-0.282016998 Hartree
21	BD(1)C4(C3) 4s(22.44%)p3.45(77.50%)d0.00(0.06%)	0.881532363	-0.261148630 Hartree
22	BD(1)C3(H13) 3s(23.71%)p3.21(76.21%)d0.00(0.08%)	1.269846364	-0.319781631 Hartree
23	BD(1)H13(C3) 13s(100.00%)	0.702192117	-0.061930035 Hartree
24	BD(1)C3(H14) 3s(25.44%)p2.93(74.48%)d0.00(0.08%)	1.279083990	-0.317342895 Hartree
25	BD(1)H14(C3) 14s(100.00%)	0.707575320	-0.051248146 Hartree
26	BD(1)C4(C5) 4s(28.84%)p2.47(71.10%)d0.00(0.05%)	1.010447368	-0.243556790 Hartree
27	BD(1)C5(C4) 5s(26.63%)p2.75(73.31%)d0.00(0.06%)	0.986024250	-0.228719134 Hartree
28	BD(1)C4(H11) 4s(24.50%)p3.08(75.41%)d0.00(0.09%)	1.257008117	-0.296806317 Hartree
29	BD(1)H11(C4) 11s(100.00%)	0.740816009	-0.052351918 Hartree
30	BD(1)C4(H12) 4s(24.12%)p3.14(75.80%)d0.00(0.08%)	1.273039638	-0.292677804 Hartree
31	BD(1)H12(C4) 12s(100.00%)	0.704285173	-0.027279616 Hartree
32	BD(1)C5(C6) 5s(26.63%)p2.75(73.31%)d0.00(0.06%)	0.986024250	-0.228719134 Hartree
33	BD(1)C6(C5) 6s(28.84%)p2.47(71.10%)d0.00(0.05%)	1.010447368	-0.243556790 Hartree
34	BD(1)C5(H9) 5s(23.40%)p3.27(76.52%)d0.00(0.09%)	1.253918030	-0.278641115 Hartree
35	BD(1)H9(C5) 9s(100.00%)	0.740072879	-0.042211469 Hartree
36	BD(1)C5(H10) 5s(23.31%)p3.29(76.61%)d0.00(0.08%)	1.262394695	-0.279157909 Hartree
37	BD(1)H10(C5) 10s(100.00%)	0.704660733	-0.027606641 Hartree
38	BD(1)C6(H7) 6s(24.12%)p3.14(75.80%)d0.00(0.08%)	1.273039638	-0.292677804 Hartree
39	BD(1)H7(C6) 7s(100.00%)	0.704285173	-0.027279616 Hartree
40	BD(1)C6(H8) 6s(24.50%)p3.08(75.41%)d0.00(0.09%)	1.257008117	-0.296806317 Hartree
41	BD(1)H8(C6) 8s(100.00%)	0.740816009	-0.052351918 Hartree
42	BD(1)C15(H16) 15s(21.17%)p3.72(78.73%)d0.00(0.09%)	1.243161338	-0.331711603 Hartree
43	BD(1)H16(C15) 16s(100.00%)	0.664484053	-0.090998104 Hartree
44	BD(1)C15(H17) 15s(25.10%)p2.98(74.83%)d0.00(0.08%)	1.272628681	-0.322915963 Hartree
45	BD(1)H17(C15) 17s(100.00%)	0.707485876	-0.065485698 Hartree
46	BD(1)C15(H18) 15s(25.10%)p2.98(74.83%)d0.00(0.08%)	1.272628681	-0.322915963 Hartree
47	BD(1)H18(C15) 18s(100.00%)	0.707485876	-0.065485698 Hartree
48	RY(1)C1 s(0.21%)p99.99(94.97%)d22.41(4.81%)	0.462089627	-0.314633006 Hartree
49	RY(2)C1 s(22.07%)p1.81(39.88%)d1.72(38.06%)	0.005613036	0.944485828 Hartree
50	RY(3)C1 s(58.99%)p0.60(35.58%)d0.09(5.43%)	0.000737923	1.191101988 Hartree
51	RY(4)C1 s(11.43%)p2.52(28.77%)d5.23(59.80%)	0.000466936	1.111928797 Hartree
52	RY(5)C1 s(1.19%)p23.89(28.54%)d58.83(70.27%)	0.000225213	1.556153924 Hartree
53	RY(6)C1 s(4.42%)p0.16(0.71%)d21.44(94.87%)	0.000177838	1.377574499 Hartree
54	RY(7)C1 s(10.46%)p4.31(45.05%)d4.25(44.48%)	0.000047041	2.008814924 Hartree
55	RY(8)C1 s(6.85%)p1.64(11.24%)d11.95(81.91%)	0.000033125	1.450810735 Hartree
56	RY(9)C1 s(10.47%)p0.75(7.83%)d7.80(81.70%)	0.000017554	1.647621626 Hartree
57	RY(10)C1 s(73.98%)p0.10(7.64%)d0.25(18.38%)	0.000005360	2.017816746 Hartree
58	RY(1)C2 s(0.41%)p99.99(93.85%)d14.07(5.74%)	0.000001413	3.252849125 Hartree
59	RY(2)C2 s(0.00%)p1.00(92.41%)d0.08(7.59%)	0.002573260	0.821314691 Hartree
60	RY(3)C2 s(69.84%)p0.09(6.62%)d0.34(23.55%)	0.002413734	0.806780372 Hartree
61	RY(4)C2 s(19.12%)p0.06(1.17%)d4.17(79.71%)	0.001028664	1.364320646 Hartree
62	RY(5)C2 s(0.00%)p1.00(0.05%)d99.99(99.95%)	0.000691524	1.671765305 Hartree
63	RY(6)C2 s(0.02%)p99.99(25.43%)d99.99(74.55%)	0.000587566	1.800953410 Hartree
64	RY(7)C2 s(0.00%)p1.00(7.60%)d12.16(92.40%)	0.000515630	1.691212574 Hartree
65	RY(8)C2 s(13.36%)p5.18(69.26%)d1.30(17.38%)	0.000431318	1.910152506 Hartree
66	RY(9)C2 s(21.83%)p0.08(1.74%)d3.50(76.43%)	0.000236267	1.050088433 Hartree
67	RY(10)C2 s(75.52%)p0.03(1.95%)d0.30(22.53%)	0.000009891	2.450615655 Hartree
68	RY(1)C3 s(0.21%)p99.99(94.97%)d22.41(4.81%)	0.000001178	3.161130518 Hartree
69	RY(2)C3 s(22.07%)p1.81(39.88%)d1.72(38.06%)	0.005613036	0.944485828 Hartree
70	RY(3)C3 s(58.99%)p0.60(35.58%)d0.09(5.43%)	0.000737923	1.191101988 Hartree
71	RY(4)C3 s(11.43%)p2.52(28.77%)d5.23(59.80%)	0.000466936	1.111928797 Hartree
72	RY(5)C3 s(1.19%)p23.89(28.54%)d58.83(70.27%)	0.000225213	1.556153923 Hartree
73	RY(6)C3 s(4.42%)p0.16(0.71%)d21.44(94.87%)	0.000177838	1.377574499 Hartree
74	RY(7)C3 s(10.46%)p4.31(45.05%)d4.25(44.48%)	0.000047041	2.008814924 Hartree
75	RY(8)C3 s(6.85%)p1.64(11.24%)d11.95(81.91%)	0.000033125	1.450810735 Hartree
76	RY(9)C3 s(10.47%)p0.75(7.83%)d7.80(81.70%)	0.000017554	1.647621626 Hartree
77	RY(10)C3 s(73.98%)p0.10(7.64%)d0.25(18.38%)	0.000005360	2.017816745 Hartree
78	RY(1)C4 s(5.38%)p15.84(85.26%)d1.74(9.36%)	0.000001413	3.252849126 Hartree
79	RY(2)C4 s(1.74%)p41.04(71.57%)d15.31(26.69%)	0.003269120	0.967356495 Hartree
80	RY(3)C4 s(3.50%)p23.13(81.03%)d4.41(15.46%)	0.001217299	0.881777050 Hartree
81	RY(4)C4 s(77.06%)p0.05(4.00%)d0.25(18.95%)	0.000647380	0.729178073 Hartree
82	RY(5)C4 s(3.82%)p0.57(2.20%)d24.60(93.98%)	0.000381172	1.658970370 Hartree
83	RY(6)C4 s(0.28%)p46.96(13.32%)d99.99(86.40%)	0.000191223	1.775399073 Hartree
84	RY(7)C4 s(1.03%)p18.50(19.07%)d77.49(79.90%)	0.000088251	1.748081286 Hartree
85	RY(8)C4 s(14.02%)p0.95(13.34%)d5.18(72.64%)	0.000019377	1.568658844 Hartree
86	RY(9)C4 s(3.49%)p2.65(9.25%)d24.98(87.26%)	0.000007229	1.685032715 Hartree
87	RY(10)C4 s(89.77%)p0.01(1.15%)d0.10(9.08%)	0.000001556	1.818953218 Hartree
88	RY(1)C5 s(4.12%)p21.48(88.58%)d1.77(7.30%)	0.000000372	3.731911351 Hartree
89	RY(2)C5 s(0.10%)p99.99(80.06%)d99.99(19.84%)	0.003625632	0.929503697 Hartree
90	RY(3)C5 s(0.00%)p1.00(93.40%)d0.07(6.60%)	0.001438644	0.807682374 Hartree
91	RY(4)C5 s(84.73%)p0.01(1.06%)d0.17(14.20%)	0.000981685	0.594945788 Hartree
92	RY(5)C5 s(0.00%)p1.00(0.71%)d99.99(99.29%)	0.000271916	1.846089154 Hartree
93	RY(6)C5 s(0.00%)p1.00(5.97%)d15.75(94.03%)	0.000182859	1.735619092 Hartree
94	RY(7)C5 s(9.24%)p1.89(17.43%)d7.94(73.33%)	0.000079225	1.930594830 Hartree
95	RY(8)C5 s(22.11%)p0.02(0.41%)d3.50(77.48%)	0.000019935	1.859302511 Hartree
96	RY(9)C5 s(10.54%)p0.92(9.73%)d7.56(79.73%)	0.000008245	2.158032391 Hartree
97	RY(10)C5 s(69.20%)p0.04(2.89%)d0.40(27.91%)	0.000001977	1.779027971 Hartree
98	RY(1)C6 s(5.38%)p15.84(85.26%)d1.74(9.36%)	0.000000108	3.101017598 Hartree
99	RY(2)C6 s(1.74%)p41.04(71.57%)d15.31(26.69%)	0.003269120	0.967356495 Hartree
100	RY(3)C6 s(3.50%)p23.13(81.03%)d4.41(15.46%)	0.001217299	0.881777050 Hartree
101	RY(4)C6 s(77.06%)p0.05(4.00%)d0.25(18.95%)	0.000647380	0.729178073 Hartree
102	RY(5)C6 s(3.82%)p0.57(2.20%)d24.60(93.98%)	0.000381172	1.658970370 Hartree
103	RY(6)C6 s(0.28%)p46.96(13.32%)d99.99(86.40%)	0.000191223	1.775399073 Hartree
104	RY(7)C6 s(1.03%)p18.50(19.07%)d77.49(79.90%)	0.000088251	1.748081286 Hartree
105	RY(8)C6 s(14.02%)p0.95(13.34%)d5.18(72.64%)	0.000019377	1.568658844 Hartree
106	RY(9)C6 s(3.49%)p2.65(9.25%)d24.98(87.26%)	0.000007229	1.685032715 Hartree
107	RY(10)C6 s(89.77%)p0.01(1.15%)d0.10(9.08%)	0.000001556	1.818953217 Hartree
108	RY(1)H7 s(100.00%)	0.000000372	3.731911352 Hartree
109	RY(1)H8 s(100.00%)	0.000770786	0.483258301 Hartree
110	RY(1)H9 s(100.00%)	0.001345195	0.500981401 Hartree
111	RY(1)H10 s(100.00%)	0.001332345	0.520903958 Hartree
112	RY(1)H11 s(100.00%)	0.000828139	0.508439553 Hartree
113	RY(1)H12 s(100.00%)	0.001345195	0.500981401 Hartree
114	RY(1)H13 s(100.00%)	0.000770786	0.483258301 Hartree
115	RY(1)H14 s(100.00%)	0.001211227	0.498094872 Hartree
116	RY(1)C15 s(0.00%)p1.00(95.47%)d0.05(4.53%)	0.000862872	0.483223686 Hartree
117	RY(2)C15 s(2.46%)p35.60(87.66%)d4.01(9.88%)	0.003777945	0.602058268 Hartree
118	RY(3)C15 s(10.78%)p7.82(84.26%)d0.46(4.96%)	0.000544632	0.605054643 Hartree
119	RY(4)C15 s(33.45%)p0.03(0.84%)d1.96(65.71%)	0.000229569	0.535383898 Hartree
120	RY(5)C15 s(26.37%)p0.73(19.21%)d2.06(54.42%)	0.000086545	2.028234633 Hartree
121	RY(6)C15 s(0.00%)p1.00(4.33%)d22.07(95.67%)	0.000024834	1.647440869 Hartree
122	RY(7)C15 s(0.00%)p1.00(0.29%)d99.99(99.71%)	0.000022661	1.897085091 Hartree
123	RY(8)C15 s(39.85%)p0.06(2.40%)d1.45(57.75%)	0.000007488	1.684110583 Hartree
124	RY(9)C15 s(35.62%)p0.14(4.83%)d1.67(59.55%)	0.000002610	1.566302833 Hartree
125	RY(10)C15 s(51.47%)p0.02(1.03%)d0.92(47.50%)	0.000001707	2.377806555 Hartree
126	RY(1)H16 s(100.00%)	0.000000140	2.808049071 Hartree
127	RY(1)H17 s(100.00%)	0.000354585	0.497407089 Hartree
128	RY(1)H18 s(100.00%)	0.000592225	0.496989291 Hartree
129	RY(1)H19 s(100.00%)	0.000592225	0.496989291 Hartree
130	RY(1)H20 s(100.00%)	0.001211227	0.498094872 Hartree
131		0.000862872	0.483223686 Hartree

Natural Bond Orbitals

Display Range		- / 131
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999993683	-10.387833379 Hartree
2	CR(1)C2	2	1.999995470	-10.478907817 Hartree
3	CR(1)C3	3	1.999993683	-10.387833379 Hartree
4	CR(1)C4	4	1.999993883	-10.378502869 Hartree
5	CR(1)C5	5	1.999994040	-10.353064338 Hartree
6	CR(1)C6	6	1.999993883	-10.378502869 Hartree
7	CR(1)C15	7	1.999994310	-10.384156559 Hartree
8	BD(1)C1-C2	8, 9	1.982806515	-0.781656362 Hartree
9	BD(1)C1-C6	10, 11	1.874157806	-0.663280989 Hartree
10	BD(1)C1-H19	12, 13	1.959789866	-0.657365213 Hartree
11	BD(1)C1-H20	14, 15	1.977351471	-0.659308781 Hartree
12	BD(1)C2-C3	16, 17	1.982806515	-0.781656362 Hartree
13	BD(1)C2-C15	18, 19	1.987277166	-0.784652674 Hartree
14	BD(1)C3-C4	20, 21	1.874157806	-0.663280989 Hartree
15	BD(1)C3-H13	22, 23	1.959789866	-0.657365213 Hartree
16	BD(1)C3-H14	24, 25	1.977351471	-0.659308781 Hartree
17	BD(1)C4-C5	26, 27	1.984926704	-0.691526303 Hartree
18	BD(1)C4-H11	28, 29	1.985550966	-0.643327796 Hartree
19	BD(1)C4-H12	30, 31	1.968586761	-0.635771948 Hartree
20	BD(1)C5-C6	32, 33	1.984926704	-0.691526303 Hartree
21	BD(1)C5-H9	34, 35	1.980976895	-0.622628184 Hartree
22	BD(1)C5-H10	36, 37	1.958066834	-0.618523896 Hartree
23	BD(1)C6-H7	38, 39	1.968586761	-0.635771948 Hartree
24	BD(1)C6-H8	40, 41	1.985550966	-0.643327796 Hartree
25	BD(1)C15-H16	42, 43	1.903934963	-0.655904177 Hartree
26	BD(1)C15-H17	44, 45	1.974141278	-0.663727817 Hartree
27	BD(1)C15-H18	46, 47	1.974141278	-0.663727817 Hartree
28	LV(1)C2	46, 47	0.462089627	-0.314633006 Hartree
29	BD*(1)C1-C2		0.020083894	0.250480002 Hartree
30	BD*(1)C1-C6		0.016659669	0.120115361 Hartree
31	BD*(1)C1-H19		0.012248614	0.275653546 Hartree
32	BD*(1)C1-H20		0.009307839	0.290717740 Hartree
33	BD*(1)C2-C3		0.020083894	0.250480002 Hartree
34	BD*(1)C2-C15		0.015527057	0.240850194 Hartree
35	BD*(1)C3-C4		0.016659669	0.120115361 Hartree
36	BD*(1)C3-H13		0.012248614	0.275653546 Hartree
37	BD*(1)C3-H14		0.009307839	0.290717740 Hartree
38	BD*(1)C4-C5		0.011544913	0.219250379 Hartree
39	BD*(1)C4-H11		0.012273160	0.294169561 Hartree
40	BD*(1)C4-H12		0.008738051	0.315814527 Hartree
41	BD*(1)C5-C6		0.011544913	0.219250379 Hartree
42	BD*(1)C5-H9		0.013014014	0.301775600 Hartree
43	BD*(1)C5-H10		0.008988594	0.311759346 Hartree
44	BD*(1)C6-H7		0.008738051	0.315814527 Hartree
45	BD*(1)C6-H8		0.012273160	0.294169561 Hartree
46	BD*(1)C15-H16		0.003710427	0.233194470 Hartree
47	BD*(1)C15-H17		0.005973280	0.275326156 Hartree
48	BD*(1)C15-H18		0.005973280	0.275326156 Hartree
49	RY(1)C1	48	0.005613036	0.944485828 Hartree
50	RY(2)C1	49	0.000737923	1.191101988 Hartree
51	RY(3)C1	50	0.000466936	1.111928797 Hartree
52	RY(4)C1	51	0.000225213	1.556153924 Hartree
53	RY(5)C1	52	0.000177838	1.377574499 Hartree
54	RY(6)C1	53	0.000047041	2.008814924 Hartree
55	RY(7)C1	54	0.000033125	1.450810735 Hartree
56	RY(8)C1	55	0.000017554	1.647621626 Hartree
57	RY(9)C1	56	0.000005360	2.017816746 Hartree
58	RY(10)C1	57	0.000001413	3.252849125 Hartree
59	RY(1)C2	58	0.002573260	0.821314691 Hartree
60	RY(2)C2	59	0.002413734	0.806780372 Hartree
61	RY(3)C2	60	0.001028664	1.364320646 Hartree
62	RY(4)C2	61	0.000691524	1.671765305 Hartree
63	RY(5)C2	62	0.000587566	1.800953410 Hartree
64	RY(6)C2	63	0.000515630	1.691212574 Hartree
65	RY(7)C2	64	0.000431318	1.910152506 Hartree
66	RY(8)C2	65	0.000236267	1.050088433 Hartree
67	RY(9)C2	66	0.000009891	2.450615655 Hartree
68	RY(10)C2	67	0.000001178	3.161130518 Hartree
69	RY(1)C3	68	0.005613036	0.944485828 Hartree
70	RY(2)C3	69	0.000737923	1.191101988 Hartree
71	RY(3)C3	70	0.000466936	1.111928797 Hartree
72	RY(4)C3	71	0.000225213	1.556153923 Hartree
73	RY(5)C3	72	0.000177838	1.377574499 Hartree
74	RY(6)C3	73	0.000047041	2.008814924 Hartree
75	RY(7)C3	74	0.000033125	1.450810735 Hartree
76	RY(8)C3	75	0.000017554	1.647621626 Hartree
77	RY(9)C3	76	0.000005360	2.017816745 Hartree
78	RY(10)C3	77	0.000001413	3.252849126 Hartree
79	RY(1)C4	78	0.003269120	0.967356495 Hartree
80	RY(2)C4	79	0.001217299	0.881777050 Hartree
81	RY(3)C4	80	0.000647380	0.729178073 Hartree
82	RY(4)C4	81	0.000381172	1.658970370 Hartree
83	RY(5)C4	82	0.000191223	1.775399073 Hartree
84	RY(6)C4	83	0.000088251	1.748081286 Hartree
85	RY(7)C4	84	0.000019377	1.568658844 Hartree
86	RY(8)C4	85	0.000007229	1.685032715 Hartree
87	RY(9)C4	86	0.000001556	1.818953218 Hartree
88	RY(10)C4	87	0.000000372	3.731911351 Hartree
89	RY(1)C5	88	0.003625632	0.929503697 Hartree
90	RY(2)C5	89	0.001438644	0.807682374 Hartree
91	RY(3)C5	90	0.000981685	0.594945788 Hartree
92	RY(4)C5	91	0.000271916	1.846089154 Hartree
93	RY(5)C5	92	0.000182859	1.735619092 Hartree
94	RY(6)C5	93	0.000079225	1.930594830 Hartree
95	RY(7)C5	94	0.000019935	1.859302511 Hartree
96	RY(8)C5	95	0.000008245	2.158032391 Hartree
97	RY(9)C5	96	0.000001977	1.779027971 Hartree
98	RY(10)C5	97	0.000000108	3.101017598 Hartree
99	RY(1)C6	98	0.003269120	0.967356495 Hartree
100	RY(2)C6	99	0.001217299	0.881777050 Hartree
101	RY(3)C6	100	0.000647380	0.729178073 Hartree
102	RY(4)C6	101	0.000381172	1.658970370 Hartree
103	RY(5)C6	102	0.000191223	1.775399073 Hartree
104	RY(6)C6	103	0.000088251	1.748081286 Hartree
105	RY(7)C6	104	0.000019377	1.568658844 Hartree
106	RY(8)C6	105	0.000007229	1.685032715 Hartree
107	RY(9)C6	106	0.000001556	1.818953217 Hartree
108	RY(10)C6	107	0.000000372	3.731911352 Hartree
109	RY(1)H7	108	0.000770786	0.483258301 Hartree
110	RY(1)H8	109	0.001345195	0.500981401 Hartree
111	RY(1)H9	110	0.001332345	0.520903958 Hartree
112	RY(1)H10	111	0.000828139	0.508439553 Hartree
113	RY(1)H11	112	0.001345195	0.500981401 Hartree
114	RY(1)H12	113	0.000770786	0.483258301 Hartree
115	RY(1)H13	114	0.001211227	0.498094872 Hartree
116	RY(1)H14	115	0.000862872	0.483223686 Hartree
117	RY(1)C15	116	0.003777945	0.602058268 Hartree
118	RY(2)C15	117	0.000544632	0.605054643 Hartree
119	RY(3)C15	118	0.000229569	0.535383898 Hartree
120	RY(4)C15	119	0.000086545	2.028234633 Hartree
121	RY(5)C15	120	0.000024834	1.647440869 Hartree
122	RY(6)C15	121	0.000022661	1.897085091 Hartree
123	RY(7)C15	122	0.000007488	1.684110583 Hartree
124	RY(8)C15	123	0.000002610	1.566302833 Hartree
125	RY(9)C15	124	0.000001707	2.377806555 Hartree
126	RY(10)C15	125	0.000000140	2.808049071 Hartree
127	RY(1)H16	126	0.000354585	0.497407089 Hartree
128	RY(1)H17	127	0.000592225	0.496989291 Hartree
129	RY(1)H18	128	0.000592225	0.496989291 Hartree
130	RY(1)H19	129	0.001211227	0.498094872 Hartree
131	RY(1)H20	130	0.000862872	0.483223686 Hartree

Quote