WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C6H11N
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-290.009787203 Hartree
Dipole Moment	4.2234 Debye
Server	batch (116117)
CPU time	23.1 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.069738
2	C	-0.445023
3	H	0.146150
4	H	0.145145
5	H	0.146606
6	C	-0.451135
7	H	0.143801
8	H	0.149977
9	H	0.146004
10	C	-0.256414
11	C	-0.346459
12	C	0.347237
13	N	-0.474627
14	H	0.189554
15	H	0.194120
16	H	0.152978
17	H	0.155707
18	H	0.126117

Molecular Orbitals

Display Range		- / 127
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-14.32772 Hartree
2	-	2	-10.23580 Hartree
3	-	2	-10.22352 Hartree
4	-	2	-10.20575 Hartree
5	-	2	-10.20554 Hartree
6	-	2	-10.18675 Hartree
7	-	2	-10.18439 Hartree
8	-	2	-0.89788 Hartree
9	-	2	-0.83170 Hartree
10	-	2	-0.77508 Hartree
11	-	2	-0.69466 Hartree
12	-	2	-0.66806 Hartree
13	-	2	-0.57597 Hartree
14	-	2	-0.51368 Hartree
15	-	2	-0.49342 Hartree
16	-	2	-0.46144 Hartree
17	-	2	-0.44547 Hartree
18	-	2	-0.42434 Hartree
19	-	2	-0.39817 Hartree
20	-	2	-0.38989 Hartree
21	-	2	-0.37769 Hartree
22	-	2	-0.35892 Hartree
23	-	2	-0.34712 Hartree
24	-	2	-0.34023 Hartree
25	-	2	-0.33734 Hartree
26	-	2	-0.31876 Hartree
27	-	2	-0.31370 Hartree
28	-	0	0.03711 Hartree
29	-	0	0.04200 Hartree
30	-	0	0.07326 Hartree
31	-	0	0.10081 Hartree
32	-	0	0.11035 Hartree
33	-	0	0.12478 Hartree
34	-	0	0.13998 Hartree
35	-	0	0.14788 Hartree
36	-	0	0.15597 Hartree
37	-	0	0.16243 Hartree
38	-	0	0.18200 Hartree
39	-	0	0.18433 Hartree
40	-	0	0.20553 Hartree
41	-	0	0.21530 Hartree
42	-	0	0.21880 Hartree
43	-	0	0.23703 Hartree
44	-	0	0.25032 Hartree
45	-	0	0.27569 Hartree
46	-	0	0.35394 Hartree
47	-	0	0.49243 Hartree
48	-	0	0.50463 Hartree
49	-	0	0.50911 Hartree
50	-	0	0.52138 Hartree
51	-	0	0.53351 Hartree
52	-	0	0.55688 Hartree
53	-	0	0.58943 Hartree
54	-	0	0.59873 Hartree
55	-	0	0.62975 Hartree
56	-	0	0.67314 Hartree
57	-	0	0.67788 Hartree
58	-	0	0.70434 Hartree
59	-	0	0.71180 Hartree
60	-	0	0.72359 Hartree
61	-	0	0.73366 Hartree
62	-	0	0.78886 Hartree
63	-	0	0.80498 Hartree
64	-	0	0.81898 Hartree
65	-	0	0.84405 Hartree
66	-	0	0.84797 Hartree
67	-	0	0.86514 Hartree
68	-	0	0.87675 Hartree
69	-	0	0.88727 Hartree
70	-	0	0.89692 Hartree
71	-	0	0.90764 Hartree
72	-	0	0.91266 Hartree
73	-	0	0.93356 Hartree
74	-	0	0.95346 Hartree
75	-	0	0.96433 Hartree
76	-	0	0.97543 Hartree
77	-	0	0.98452 Hartree
78	-	0	1.03595 Hartree
79	-	0	1.08573 Hartree
80	-	0	1.18738 Hartree
81	-	0	1.35946 Hartree
82	-	0	1.38314 Hartree
83	-	0	1.39697 Hartree
84	-	0	1.43765 Hartree
85	-	0	1.48166 Hartree
86	-	0	1.50952 Hartree
87	-	0	1.52902 Hartree
88	-	0	1.56690 Hartree
89	-	0	1.63440 Hartree
90	-	0	1.64766 Hartree
91	-	0	1.71152 Hartree
92	-	0	1.77215 Hartree
93	-	0	1.78544 Hartree
94	-	0	1.86454 Hartree
95	-	0	1.88731 Hartree
96	-	0	1.89659 Hartree
97	-	0	1.91752 Hartree
98	-	0	1.95556 Hartree
99	-	0	1.96558 Hartree
100	-	0	1.98188 Hartree
101	-	0	2.00136 Hartree
102	-	0	2.03256 Hartree
103	-	0	2.07157 Hartree
104	-	0	2.09256 Hartree
105	-	0	2.15033 Hartree
106	-	0	2.22887 Hartree
107	-	0	2.23502 Hartree
108	-	0	2.24757 Hartree
109	-	0	2.26420 Hartree
110	-	0	2.32602 Hartree
111	-	0	2.39075 Hartree
112	-	0	2.48777 Hartree
113	-	0	2.50044 Hartree
114	-	0	2.61074 Hartree
115	-	0	2.68486 Hartree
116	-	0	2.69963 Hartree
117	-	0	2.76184 Hartree
118	-	0	2.79709 Hartree
119	-	0	2.88069 Hartree
120	-	0	3.24309 Hartree
121	-	0	4.06286 Hartree
122	-	0	4.09605 Hartree
123	-	0	4.20189 Hartree
124	-	0	4.27420 Hartree
125	-	0	4.34371 Hartree
126	-	0	4.52631 Hartree
127	-	0	4.66682 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.25697
2	C	-0.67351
3	H	0.23367
4	H	0.22757
5	H	0.23552
6	C	-0.68030
7	H	0.22776
8	H	0.23787
9	H	0.22784
10	C	-0.44575
11	C	-0.55922
12	C	0.28337
13	N	-0.32711
14	H	0.27238
15	H	0.27340
16	H	0.24068
17	H	0.24662
18	H	0.23619

Natural Atomic Orbitals

Display Range		- / 127
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999996962	-10.205609097 Hartree
2	C1 Val(2s)	0.980076709	-0.155280299 Hartree
3	C1 Ryd(3s)	0.000735900	1.514486009 Hartree
4	C1 Ryd(4s)	0.000049126	4.365985122 Hartree
5	C1 Val(2p)	1.029405869	-0.057285332 Hartree
6	C1 Ryd(3p)	0.001638098	0.716217831 Hartree
7	C1 Val(2p)	1.043660106	-0.058467305 Hartree
8	C1 Ryd(3p)	0.002036933	0.734450560 Hartree
9	C1 Val(2p)	1.192554164	-0.083899787 Hartree
10	C1 Ryd(3p)	0.002869103	0.846575980 Hartree
11	C1 Ryd(3d)	0.000770448	2.207359447 Hartree
12	C1 Ryd(3d)	0.000358164	1.988332960 Hartree
13	C1 Ryd(3d)	0.000471928	2.031319303 Hartree
14	C1 Ryd(3d)	0.000752640	2.151745470 Hartree
15	C1 Ryd(3d)	0.001596473	2.218068141 Hartree
16	C2 Cor(1s)	1.999997189	-10.184364479 Hartree
17	C2 Val(2s)	1.102261634	-0.188831297 Hartree
18	C2 Ryd(3s)	0.000399495	1.344610651 Hartree
19	C2 Ryd(4s)	0.000026016	4.191584079 Hartree
20	C2 Val(2p)	1.172052512	-0.076308182 Hartree
21	C2 Ryd(3p)	0.001775922	0.664691124 Hartree
22	C2 Val(2p)	1.157778941	-0.073578006 Hartree
23	C2 Ryd(3p)	0.001792781	0.642620111 Hartree
24	C2 Val(2p)	1.231776850	-0.086316026 Hartree
25	C2 Ryd(3p)	0.001418067	0.659354931 Hartree
26	C2 Ryd(3d)	0.000721019	2.104001698 Hartree
27	C2 Ryd(3d)	0.000392615	1.918429705 Hartree
28	C2 Ryd(3d)	0.000630463	1.973482544 Hartree
29	C2 Ryd(3d)	0.001060329	2.049124968 Hartree
30	C2 Ryd(3d)	0.001423960	2.166314708 Hartree
31	H3 Val(1s)	0.765531807	0.094574800 Hartree
32	H3 Ryd(2s)	0.000798138	0.664233294 Hartree
33	H4 Val(1s)	0.771292701	0.089367718 Hartree
34	H4 Ryd(2s)	0.001140146	0.669731069 Hartree
35	H5 Val(1s)	0.763653063	0.095318454 Hartree
36	H5 Ryd(2s)	0.000824740	0.660625528 Hartree
37	C6 Cor(1s)	1.999997196	-10.186732408 Hartree
38	C6 Val(2s)	1.101928720	-0.190950375 Hartree
39	C6 Ryd(3s)	0.000455740	1.333992077 Hartree
40	C6 Ryd(4s)	0.000024393	4.175638545 Hartree
41	C6 Val(2p)	1.231751344	-0.089980269 Hartree
42	C6 Ryd(3p)	0.002125177	0.713448983 Hartree
43	C6 Val(2p)	1.121990092	-0.068981633 Hartree
44	C6 Ryd(3p)	0.001575400	0.610237942 Hartree
45	C6 Val(2p)	1.214996532	-0.086013524 Hartree
46	C6 Ryd(3p)	0.001220522	0.639737288 Hartree
47	C6 Ryd(3d)	0.001045371	2.074226111 Hartree
48	C6 Ryd(3d)	0.000391999	1.894108857 Hartree
49	C6 Ryd(3d)	0.000420781	1.969621620 Hartree
50	C6 Ryd(3d)	0.000811043	2.074577161 Hartree
51	C6 Ryd(3d)	0.001567683	2.178821042 Hartree
52	H7 Val(1s)	0.771504961	0.088531068 Hartree
53	H7 Ryd(2s)	0.000736224	0.695132229 Hartree
54	H8 Val(1s)	0.761311249	0.094224937 Hartree
55	H8 Ryd(2s)	0.000815777	0.660097061 Hartree
56	H9 Val(1s)	0.770961979	0.086971371 Hartree
57	H9 Ryd(2s)	0.001201507	0.667511224 Hartree
58	C10 Cor(1s)	1.999997177	-10.205625153 Hartree
59	C10 Val(2s)	1.040025074	-0.178261301 Hartree
60	C10 Ryd(3s)	0.000961421	1.407599554 Hartree
61	C10 Ryd(4s)	0.000039270	4.283746382 Hartree
62	C10 Val(2p)	1.017389945	-0.064088082 Hartree
63	C10 Ryd(3p)	0.001360992	0.718822112 Hartree
64	C10 Val(2p)	1.158367609	-0.086863317 Hartree
65	C10 Ryd(3p)	0.002584495	0.756063620 Hartree
66	C10 Val(2p)	1.217940901	-0.095048192 Hartree
67	C10 Ryd(3p)	0.002981093	0.803648713 Hartree
68	C10 Ryd(3d)	0.000769399	2.119915366 Hartree
69	C10 Ryd(3d)	0.000388255	1.977391096 Hartree
70	C10 Ryd(3d)	0.000526082	1.960417606 Hartree
71	C10 Ryd(3d)	0.000885558	2.120261201 Hartree
72	C10 Ryd(3d)	0.001528737	2.188221948 Hartree
73	C11 Cor(1s)	1.999996648	-10.235774012 Hartree
74	C11 Val(2s)	1.058010626	-0.186303838 Hartree
75	C11 Ryd(3s)	0.000593222	1.447046022 Hartree
76	C11 Ryd(4s)	0.000036933	4.347888958 Hartree
77	C11 Val(2p)	1.050281342	-0.083230788 Hartree
78	C11 Ryd(3p)	0.001415872	0.676001929 Hartree
79	C11 Val(2p)	1.197952757	-0.112366657 Hartree
80	C11 Ryd(3p)	0.000908187	0.672941532 Hartree
81	C11 Val(2p)	1.244207285	-0.122634717 Hartree
82	C11 Ryd(3p)	0.001508044	0.786294422 Hartree
83	C11 Ryd(3d)	0.000605536	2.133012408 Hartree
84	C11 Ryd(3d)	0.000426150	1.940899885 Hartree
85	C11 Ryd(3d)	0.000689216	1.960834228 Hartree
86	C11 Ryd(3d)	0.001167281	2.132732840 Hartree
87	C11 Ryd(3d)	0.001422140	2.190620543 Hartree
88	C12 Cor(1s)	1.999995693	-10.223492805 Hartree
89	C12 Val(2s)	0.855076895	-0.072757860 Hartree
90	C12 Ryd(3s)	0.007904164	1.016390788 Hartree
91	C12 Ryd(4s)	0.000228007	3.806074514 Hartree
92	C12 Val(2p)	0.980037916	0.090438070 Hartree
93	C12 Ryd(3p)	0.016379586	0.728951640 Hartree
94	C12 Val(2p)	0.924691139	-0.063086741 Hartree
95	C12 Ryd(3p)	0.004538609	0.647379770 Hartree
96	C12 Val(2p)	0.920865700	-0.075208765 Hartree
97	C12 Ryd(3p)	0.003253427	0.630656037 Hartree
98	C12 Ryd(3d)	0.001029541	2.416024843 Hartree
99	C12 Ryd(3d)	0.001023579	2.319967072 Hartree
100	C12 Ryd(3d)	0.000212052	1.867997147 Hartree
101	C12 Ryd(3d)	0.000944279	2.498048688 Hartree
102	C12 Ryd(3d)	0.000453070	2.074760186 Hartree
103	N13 Cor(1s)	1.999997869	-14.327562416 Hartree
104	N13 Val(2s)	1.593938769	-0.362981216 Hartree
105	N13 Ryd(3s)	0.003143128	1.886453380 Hartree
106	N13 Ryd(4s)	0.000003892	3.966435368 Hartree
107	N13 Val(2p)	1.449340907	-0.134464011 Hartree
108	N13 Ryd(3p)	0.001794400	0.818581682 Hartree
109	N13 Val(2p)	1.142059989	-0.133787281 Hartree
110	N13 Ryd(3p)	0.000439876	0.817228849 Hartree
111	N13 Val(2p)	1.123587485	-0.134359815 Hartree
112	N13 Ryd(3p)	0.000328091	0.815643046 Hartree
113	N13 Ryd(3d)	0.003473248	2.144369917 Hartree
114	N13 Ryd(3d)	0.003327235	2.064824994 Hartree
115	N13 Ryd(3d)	0.000647535	1.825200868 Hartree
116	N13 Ryd(3d)	0.003550181	2.193751599 Hartree
117	N13 Ryd(3d)	0.001473528	1.953795285 Hartree
118	H14 Val(1s)	0.726276209	0.078434839 Hartree
119	H14 Ryd(2s)	0.001342538	0.638538198 Hartree
120	H15 Val(1s)	0.725552416	0.081918041 Hartree
121	H15 Ryd(2s)	0.001052071	0.673563939 Hartree
122	H16 Val(1s)	0.757628732	0.089996402 Hartree
123	H16 Ryd(2s)	0.001689491	0.663469764 Hartree
124	H17 Val(1s)	0.752015415	0.094550130 Hartree
125	H17 Ryd(2s)	0.001369557	0.664838926 Hartree
126	H18 Val(1s)	0.761670805	0.093113691 Hartree
127	H18 Ryd(2s)	0.002141033	0.664867673 Hartree

Natural Hybrid Orbitals

Display Range		- / 127
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999996962	-10.205609097 Hartree
2	CR(1)C2 s(100.00%)	1.999997189	-10.184364479 Hartree
3	CR(1)C6 s(100.00%)	1.999997196	-10.186732408 Hartree
4	CR(1)C10 s(100.00%)	1.999997177	-10.205625153 Hartree
5	CR(1)C11 s(100.00%)	1.999996648	-10.235774012 Hartree
6	CR(1)C12 s(100.00%)	1.999995693	-10.223492805 Hartree
7	CR(1)N13 s(100.00%)	1.999997869	-14.327562416 Hartree
8	LP(1)N13 s(54.08%)p0.85(45.86%)d0.00(0.06%)	1.969789091	-0.387879384 Hartree
9	BD(1)C1(C2) 1s(26.14%)p2.82(73.81%)d0.00(0.05%)	1.015818121	-0.075143901 Hartree
10	BD(1)C2(C1) 2s(28.89%)p2.46(71.06%)d0.00(0.05%)	0.978665520	-0.062816445 Hartree
11	BD(1)C1(C6) 1s(26.07%)p2.83(73.88%)d0.00(0.05%)	1.011111732	-0.076295052 Hartree
12	BD(1)C6(C1) 6s(28.90%)p2.46(71.04%)d0.00(0.05%)	0.988955144	-0.067285449 Hartree
13	BD(1)C1(C10) 1s(26.09%)p2.83(73.86%)d0.00(0.05%)	0.991682700	-0.071508981 Hartree
14	BD(1)C10(C1) 10s(28.47%)p2.51(71.48%)d0.00(0.05%)	1.006448943	-0.074861271 Hartree
15	BD(1)C1(H18) 1s(21.72%)p3.60(78.19%)d0.00(0.09%)	1.230585992	-0.117495583 Hartree
16	BD(1)H18(C1) 18s(100.00%)	0.761658398	0.095482344 Hartree
17	BD(1)C2(H3) 2s(23.82%)p3.19(76.09%)d0.00(0.09%)	1.230516466	-0.114877082 Hartree
18	BD(1)H3(C2) 3s(100.00%)	0.765531568	0.094901125 Hartree
19	BD(1)C2(H4) 2s(23.47%)p3.26(76.45%)d0.00(0.09%)	1.228016225	-0.116470396 Hartree
20	BD(1)H4(C2) 4s(100.00%)	0.771290834	0.090274065 Hartree
21	BD(1)C2(H5) 2s(23.79%)p3.20(76.13%)d0.00(0.09%)	1.231576980	-0.114836531 Hartree
22	BD(1)H5(C2) 5s(100.00%)	0.763652837	0.095635713 Hartree
23	BD(1)C6(H7) 6s(23.87%)p3.18(76.04%)d0.00(0.09%)	1.224441299	-0.116666021 Hartree
24	BD(1)H7(C6) 7s(100.00%)	0.771504894	0.088702322 Hartree
25	BD(1)C6(H8) 6s(23.76%)p3.21(76.15%)d0.00(0.09%)	1.233771669	-0.117150789 Hartree
26	BD(1)H8(C6) 8s(100.00%)	0.761310991	0.094566192 Hartree
27	BD(1)C6(H9) 6s(23.42%)p3.27(76.49%)d0.00(0.09%)	1.228376901	-0.119073438 Hartree
28	BD(1)H9(C6) 9s(100.00%)	0.770959900	0.087926926 Hartree
29	BD(1)C10(C11) 10s(25.77%)p2.88(74.17%)d0.00(0.06%)	0.951856826	-0.078337021 Hartree
30	BD(1)C11(C10) 11s(28.41%)p2.52(71.55%)d0.00(0.04%)	1.034286357	-0.102747223 Hartree
31	BD(1)C10(H16) 10s(22.79%)p3.38(77.12%)d0.00(0.09%)	1.238454037	-0.128131337 Hartree
32	BD(1)H16(C10) 16s(100.00%)	0.757621652	0.091781479 Hartree
33	BD(1)C10(H17) 10s(22.99%)p3.35(76.92%)d0.00(0.09%)	1.241168065	-0.126137335 Hartree
34	BD(1)H17(C10) 17s(100.00%)	0.752012151	0.095771248 Hartree
35	BD(1)C11(C12) 11s(24.89%)p3.02(75.03%)d0.00(0.08%)	1.008682278	-0.078769666 Hartree
36	BD(1)C12(C11) 12s(52.88%)p0.89(47.08%)d0.00(0.04%)	1.002165366	-0.088071007 Hartree
37	BD(1)C11(H14) 11s(23.20%)p3.31(76.72%)d0.00(0.08%)	1.255374474	-0.154539821 Hartree
38	BD(1)H14(C11) 14s(100.00%)	0.726268875	0.080310586 Hartree
39	BD(1)C11(H15) 11s(23.50%)p3.25(76.42%)d0.00(0.08%)	1.255835201	-0.153732448 Hartree
40	BD(1)H15(C11) 15s(100.00%)	0.725547591	0.083447179 Hartree
41	BD(1)C12(N13) 12s(47.16%)p1.12(52.78%)d0.00(0.06%)	0.850878013	0.161324416 Hartree
42	BD(1)N13(C12) 13s(45.93%)p1.17(53.74%)d0.01(0.32%)	1.155191511	-0.094521702 Hartree
43	BD(2)C12(N13) 12s(0.00%)p1.00(99.89%)d0.00(0.11%)	0.917429988	-0.089730034 Hartree
44	BD(2)N13(C12) 13s(0.00%)p1.00(99.65%)d0.00(0.34%)	1.103749763	-0.132565142 Hartree
45	BD(3)C12(N13) 12s(0.00%)p1.00(99.89%)d0.00(0.11%)	0.920745799	-0.089085825 Hartree
46	BD(3)N13(C12) 13s(0.01%)p99.99(99.65%)d33.47(0.34%)	1.096815781	-0.131862787 Hartree
47	RY(1)C1 s(7.47%)p11.09(82.93%)d1.28(9.60%)	0.003381399	1.120808091 Hartree
48	RY(2)C1 s(0.04%)p99.99(90.31%)d99.99(9.65%)	0.002036417	0.943831901 Hartree
49	RY(3)C1 s(0.47%)p99.99(89.55%)d21.42(9.99%)	0.001277398	0.885311892 Hartree
50	RY(4)C1 s(0.85%)p3.40(2.89%)d99.99(96.27%)	0.000373976	2.008561325 Hartree
51	RY(5)C1 s(0.34%)p5.40(1.85%)d99.99(97.80%)	0.000301515	1.961335456 Hartree
52	RY(6)C1 s(20.16%)p0.07(1.46%)d3.89(78.38%)	0.000168739	2.245827948 Hartree
53	RY(7)C1 s(43.59%)p0.06(2.71%)d1.23(53.71%)	0.000129308	2.415508521 Hartree
54	RY(8)C1 s(3.18%)p3.23(10.28%)d27.21(86.54%)	0.000087669	2.040075999 Hartree
55	RY(9)C1 s(78.32%)p0.12(9.61%)d0.15(12.07%)	0.000017685	2.090179987 Hartree
56	RY(10)C1 s(45.56%)p0.19(8.69%)d1.00(45.75%)	0.000003010	3.048610496 Hartree
57	RY(1)C2 s(0.74%)p99.99(89.19%)d13.60(10.07%)	0.002441588	0.900431015 Hartree
58	RY(2)C2 s(4.01%)p20.88(83.83%)d3.03(12.16%)	0.001854746	0.931872611 Hartree
59	RY(3)C2 s(73.21%)p0.23(16.90%)d0.14(9.89%)	0.000338835	1.404150752 Hartree
60	RY(4)C2 s(17.09%)p4.69(80.12%)d0.16(2.79%)	0.000072329	0.933221062 Hartree
61	RY(5)C2 s(1.06%)p4.10(4.33%)d89.59(94.61%)	0.000013129	1.807074135 Hartree
62	RY(6)C2 s(1.33%)p2.61(3.46%)d71.83(95.22%)	0.000010259	1.807705646 Hartree
63	RY(7)C2 s(6.14%)p0.49(3.03%)d14.80(90.83%)	0.000002779	2.097746867 Hartree
64	RY(8)C2 s(31.69%)p0.26(8.29%)d1.89(60.02%)	0.000001238	2.498725386 Hartree
65	RY(9)C2 s(13.84%)p0.44(6.15%)d5.78(80.01%)	0.000000325	2.259570005 Hartree
66	RY(10)C2 s(50.94%)p0.10(4.98%)d0.87(44.08%)	0.000000184	3.057683984 Hartree
67	RY(1)H3 s(100.00%)	0.000798377	0.663906969 Hartree
68	RY(1)H4 s(100.00%)	0.001142013	0.668824722 Hartree
69	RY(1)H5 s(100.00%)	0.000824965	0.660308268 Hartree
70	RY(1)C6 s(0.10%)p99.99(89.32%)d99.99(10.59%)	0.002250992	0.903878378 Hartree
71	RY(2)C6 s(7.21%)p11.45(82.51%)d1.43(10.28%)	0.001987781	0.920126724 Hartree
72	RY(3)C6 s(66.32%)p0.33(21.66%)d0.18(12.02%)	0.000387627	1.345436490 Hartree
73	RY(4)C6 s(21.07%)p3.68(77.52%)d0.07(1.41%)	0.000097692	0.870051081 Hartree
74	RY(5)C6 s(2.18%)p4.45(9.71%)d40.38(88.11%)	0.000016387	1.816175894 Hartree
75	RY(6)C6 s(2.65%)p0.77(2.05%)d35.89(95.29%)	0.000009493	1.882811210 Hartree
76	RY(7)C6 s(3.05%)p1.55(4.72%)d30.22(92.23%)	0.000005199	1.918845051 Hartree
77	RY(8)C6 s(4.32%)p0.45(1.96%)d21.69(93.72%)	0.000003503	2.072605682 Hartree
78	RY(9)C6 s(87.58%)p0.03(2.69%)d0.11(9.73%)	0.000000676	3.799249841 Hartree
79	RY(10)C6 s(5.56%)p1.46(8.14%)d15.53(86.30%)	0.000000434	2.119479170 Hartree
80	RY(1)H7 s(100.00%)	0.000736290	0.694960975 Hartree
81	RY(1)H8 s(100.00%)	0.000816036	0.659755806 Hartree
82	RY(1)H9 s(100.00%)	0.001203585	0.666555669 Hartree
83	RY(1)C10 s(0.27%)p99.99(92.09%)d28.55(7.65%)	0.004105050	1.065697568 Hartree
84	RY(2)C10 s(12.77%)p6.00(76.59%)d0.83(10.64%)	0.002098524	0.980872744 Hartree
85	RY(3)C10 s(3.29%)p24.07(79.20%)d5.32(17.51%)	0.000886418	0.997320036 Hartree
86	RY(4)C10 s(76.42%)p0.18(13.91%)d0.13(9.67%)	0.000395628	1.486456990 Hartree
87	RY(5)C10 s(7.15%)p0.18(1.32%)d12.80(91.53%)	0.000179811	2.017904575 Hartree
88	RY(6)C10 s(7.41%)p2.49(18.44%)d10.00(74.14%)	0.000114421	1.884079900 Hartree
89	RY(7)C10 s(0.46%)p18.75(8.70%)d99.99(90.84%)	0.000026958	2.035611250 Hartree
90	RY(8)C10 s(10.82%)p0.11(1.20%)d8.13(87.98%)	0.000006879	2.173495560 Hartree
91	RY(9)C10 s(17.76%)p0.37(6.55%)d4.26(75.69%)	0.000004784	2.248744270 Hartree
92	RY(10)C10 s(63.62%)p0.04(2.32%)d0.54(34.06%)	0.000002489	3.429110777 Hartree
93	RY(1)C11 s(1.34%)p61.18(81.82%)d12.59(16.84%)	0.002052326	1.118198703 Hartree
94	RY(2)C11 s(2.55%)p31.17(79.40%)d7.09(18.05%)	0.001794904	1.033677988 Hartree
95	RY(3)C11 s(41.25%)p0.84(34.49%)d0.59(24.25%)	0.000600899	1.336647441 Hartree
96	RY(4)C11 s(0.15%)p0.45(0.07%)d99.99(99.78%)	0.000265996	1.840935993 Hartree
97	RY(5)C11 s(46.41%)p0.11(5.23%)d1.04(48.36%)	0.000217729	1.783233098 Hartree
98	RY(6)C11 s(31.78%)p1.56(49.45%)d0.59(18.76%)	0.000065743	1.850029975 Hartree
99	RY(7)C11 s(2.10%)p7.36(15.43%)d39.31(82.47%)	0.000030018	2.013958952 Hartree
100	RY(8)C11 s(70.63%)p0.19(13.38%)d0.23(15.99%)	0.000015312	3.465055493 Hartree
101	RY(9)C11 s(0.80%)p6.82(5.44%)d99.99(93.77%)	0.000001258	1.929644922 Hartree
102	RY(10)C11 s(2.99%)p5.21(15.56%)d27.26(81.45%)	0.000002095	1.902143361 Hartree
103	RY(1)C12 s(19.57%)p4.10(80.28%)d0.01(0.14%)	0.019097922	0.634568505 Hartree
104	RY(2)C12 s(7.09%)p10.84(76.85%)d2.27(16.06%)	0.003037909	0.940418568 Hartree
105	RY(3)C12 s(0.05%)p99.99(75.37%)d99.99(24.58%)	0.002258872	1.003093806 Hartree
106	RY(4)C12 s(76.62%)p0.25(18.83%)d0.06(4.55%)	0.000961453	1.092250984 Hartree
107	RY(5)C12 s(50.84%)p0.13(6.55%)d0.84(42.61%)	0.000030488	3.389923913 Hartree
108	RY(6)C12 s(32.09%)p0.52(16.56%)d1.60(51.35%)	0.000016400	2.588813617 Hartree
109	RY(7)C12 s(0.41%)p2.41(0.98%)d99.99(98.61%)	0.000009940	1.788810553 Hartree
110	RY(8)C12 s(8.92%)p1.07(9.53%)d9.14(81.55%)	0.000002896	2.483719299 Hartree
111	RY(9)C12 s(3.34%)p4.46(14.89%)d24.50(81.77%)	0.000002784	2.252585210 Hartree
112	RY(10)C12 s(1.01%)p0.54(0.54%)d97.37(98.45%)	0.000000135	1.817013383 Hartree
113	RY(1)N13 s(71.60%)p0.38(27.05%)d0.02(1.35%)	0.001494827	1.701047902 Hartree
114	RY(2)N13 s(0.43%)p99.99(96.88%)d6.22(2.69%)	0.000036300	0.823510536 Hartree
115	RY(3)N13 s(0.00%)p1.00(90.29%)d0.11(9.71%)	0.000015510	0.869831746 Hartree
116	RY(4)N13 s(33.19%)p1.93(63.93%)d0.09(2.88%)	0.000013364	1.141601773 Hartree
117	RY(5)N13 s(51.51%)p0.08(3.89%)d0.87(44.60%)	0.000000066	3.191171728 Hartree
118	RY(6)N13 s(1.73%)p1.13(1.95%)d55.55(96.31%)	0.000000494	1.991575448 Hartree
119	RY(7)N13 s(0.19%)p4.90(0.91%)d99.99(98.90%)	0.000000104	1.849893236 Hartree
120	RY(8)N13 s(16.19%)p0.18(2.90%)d5.00(80.91%)	0.000000013	2.254782738 Hartree
121	RY(9)N13 s(21.68%)p0.24(5.23%)d3.37(73.09%)	0.000000631	2.634617446 Hartree
122	RY(10)N13 s(3.45%)p2.33(8.06%)d25.62(88.49%)	0.000000810	2.009489126 Hartree
123	RY(1)H14 s(100.00%)	0.001349873	0.636662451 Hartree
124	RY(1)H15 s(100.00%)	0.001056896	0.672034801 Hartree
125	RY(1)H16 s(100.00%)	0.001696571	0.661684687 Hartree
126	RY(1)H17 s(100.00%)	0.001372821	0.663617808 Hartree
127	RY(1)H18 s(100.00%)	0.002153439	0.662499019 Hartree

Natural Bond Orbitals

Display Range		- / 127
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1856	1.999996962	-10.205609097 Hartree
2	CR(1)C2	1857	1.999997189	-10.184364479 Hartree
3	CR(1)C6	1858	1.999997196	-10.186732408 Hartree
4	CR(1)C10	1859	1.999997177	-10.205625153 Hartree
5	CR(1)C11	1860	1.999996648	-10.235774012 Hartree
6	CR(1)C12	1861	1.999995693	-10.223492805 Hartree
7	CR(1)N13	1862	1.999997869	-14.327562416 Hartree
8	LP(1)N13	1863	1.969789091	-0.387879384 Hartree
9	BD(1)C1-C2	1864, 1865	1.982281097	-0.514527908 Hartree
10	BD(1)C1-C6	1866, 1867	1.984797913	-0.516676597 Hartree
11	BD(1)C1-C10	1868, 1869	1.977376674	-0.519094522 Hartree
12	BD(1)C1-H18	1870, 1871	1.971764826	-0.463452369 Hartree
13	BD(1)C2-H3	1872, 1873	1.990368960	-0.469474925 Hartree
14	BD(1)C2-H4	1874, 1875	1.990912922	-0.468791766 Hartree
15	BD(1)C2-H5	1876, 1877	1.989929166	-0.469068406 Hartree
16	BD(1)C6-H7	1878, 1879	1.990062130	-0.474584831 Hartree
17	BD(1)C6-H8	1880, 1881	1.989573253	-0.470719887 Hartree
18	BD(1)C6-H9	1882, 1883	1.990900535	-0.470987968 Hartree
19	BD(1)C10-C11	1884, 1885	1.970800304	-0.533887280 Hartree
20	BD(1)C10-H16	1886, 1887	1.981961403	-0.474803132 Hartree
21	BD(1)C10-H17	1888, 1889	1.981781365	-0.474423207 Hartree
22	BD(1)C11-C12	1890, 1891	1.990006771	-0.615268478 Hartree
23	BD(1)C11-H14	1892, 1893	1.966159482	-0.496488605 Hartree
24	BD(1)C11-H15	1894, 1895	1.966039475	-0.497765188 Hartree
25	BD(1)C12-N13	1896, 1897	1.996794464	-0.835909809 Hartree
26	BD(2)C12-N13	1898, 1899	1.988901071	-0.331206493 Hartree
27	BD(3)C12-N13	1900, 1901	1.987957872	-0.331056129 Hartree
28	BD*(1)C1-C2		0.012202543	0.376567563 Hartree
29	BD*(1)C1-C6		0.015268963	0.373096096 Hartree
30	BD*(1)C1-C10		0.020754968	0.372724270 Hartree
31	BD*(1)C1-H18		0.020479564	0.441439131 Hartree
32	BD*(1)C2-H3		0.005679074	0.449498968 Hartree
33	BD*(1)C2-H4		0.008394137	0.442595434 Hartree
34	BD*(1)C2-H5		0.005300652	0.449867587 Hartree
35	BD*(1)C6-H7		0.005884064	0.446621133 Hartree
36	BD*(1)C6-H8		0.005509407	0.448135291 Hartree
37	BD*(1)C6-H9		0.008436266	0.439841456 Hartree
38	BD*(1)C10-C11		0.015342879	0.352803037 Hartree
39	BD*(1)C10-H16		0.014114286	0.438453273 Hartree
40	BD*(1)C10-H17		0.011398851	0.444057120 Hartree
41	BD*(1)C11-C12		0.020840873	0.448427805 Hartree
42	BD*(1)C11-H14		0.015483866	0.422259370 Hartree
43	BD*(1)C11-H15		0.015343317	0.427479918 Hartree
44	BD*(1)C12-N13		0.009275059	0.902712524 Hartree
45	BD*(2)C12-N13		0.032278680	0.108911317 Hartree
46	BD*(3)C12-N13		0.029603707	0.110107517 Hartree
47	RY(1)C1	1902	0.003381399	1.120808091 Hartree
48	RY(2)C1	1903	0.002036417	0.943831901 Hartree
49	RY(3)C1	1904	0.001277398	0.885311892 Hartree
50	RY(4)C1	1905	0.000373976	2.008561325 Hartree
51	RY(5)C1	1906	0.000301515	1.961335456 Hartree
52	RY(6)C1	1907	0.000168739	2.245827948 Hartree
53	RY(7)C1	1908	0.000129308	2.415508521 Hartree
54	RY(8)C1	1909	0.000087669	2.040075999 Hartree
55	RY(9)C1	1910	0.000017685	2.090179987 Hartree
56	RY(10)C1	1911	0.000003010	3.048610496 Hartree
57	RY(1)C2	1912	0.002441588	0.900431015 Hartree
58	RY(2)C2	1913	0.001854746	0.931872611 Hartree
59	RY(3)C2	1914	0.000338835	1.404150752 Hartree
60	RY(4)C2	1915	0.000072329	0.933221062 Hartree
61	RY(5)C2	1916	0.000013129	1.807074135 Hartree
62	RY(6)C2	1917	0.000010259	1.807705646 Hartree
63	RY(7)C2	1918	0.000002779	2.097746867 Hartree
64	RY(8)C2	1919	0.000001238	2.498725386 Hartree
65	RY(9)C2	1920	0.000000325	2.259570005 Hartree
66	RY(10)C2	1921	0.000000184	3.057683984 Hartree
67	RY(1)H3	1922	0.000798377	0.663906969 Hartree
68	RY(1)H4	1923	0.001142013	0.668824722 Hartree
69	RY(1)H5	1924	0.000824965	0.660308268 Hartree
70	RY(1)C6	1925	0.002250992	0.903878378 Hartree
71	RY(2)C6	1926	0.001987781	0.920126724 Hartree
72	RY(3)C6	1927	0.000387627	1.345436490 Hartree
73	RY(4)C6	1928	0.000097692	0.870051081 Hartree
74	RY(5)C6	1929	0.000016387	1.816175894 Hartree
75	RY(6)C6	1930	0.000009493	1.882811210 Hartree
76	RY(7)C6	1931	0.000005199	1.918845051 Hartree
77	RY(8)C6	1932	0.000003503	2.072605682 Hartree
78	RY(9)C6	1933	0.000000676	3.799249841 Hartree
79	RY(10)C6	1934	0.000000434	2.119479170 Hartree
80	RY(1)H7	1935	0.000736290	0.694960975 Hartree
81	RY(1)H8	1936	0.000816036	0.659755806 Hartree
82	RY(1)H9	1937	0.001203585	0.666555669 Hartree
83	RY(1)C10	1938	0.004105050	1.065697568 Hartree
84	RY(2)C10	1939	0.002098524	0.980872744 Hartree
85	RY(3)C10	1940	0.000886418	0.997320036 Hartree
86	RY(4)C10	1941	0.000395628	1.486456990 Hartree
87	RY(5)C10	1942	0.000179811	2.017904575 Hartree
88	RY(6)C10	1943	0.000114421	1.884079900 Hartree
89	RY(7)C10	1944	0.000026958	2.035611250 Hartree
90	RY(8)C10	1945	0.000006879	2.173495560 Hartree
91	RY(9)C10	1946	0.000004784	2.248744270 Hartree
92	RY(10)C10	1947	0.000002489	3.429110777 Hartree
93	RY(1)C11	1948	0.002052326	1.118198703 Hartree
94	RY(2)C11	1949	0.001794904	1.033677988 Hartree
95	RY(3)C11	1950	0.000600899	1.336647441 Hartree
96	RY(4)C11	1951	0.000265996	1.840935993 Hartree
97	RY(5)C11	1952	0.000217729	1.783233098 Hartree
98	RY(6)C11	1953	0.000065743	1.850029975 Hartree
99	RY(7)C11	1954	0.000030018	2.013958952 Hartree
100	RY(8)C11	1955	0.000015312	3.465055493 Hartree
101	RY(9)C11	1956	0.000001258	1.929644922 Hartree
102	RY(10)C11	1957	0.000002095	1.902143361 Hartree
103	RY(1)C12	1958	0.019097922	0.634568505 Hartree
104	RY(2)C12	1959	0.003037909	0.940418568 Hartree
105	RY(3)C12	1960	0.002258872	1.003093806 Hartree
106	RY(4)C12	1961	0.000961453	1.092250984 Hartree
107	RY(5)C12	1962	0.000030488	3.389923913 Hartree
108	RY(6)C12	1963	0.000016400	2.588813617 Hartree
109	RY(7)C12	1964	0.000009940	1.788810553 Hartree
110	RY(8)C12	1965	0.000002896	2.483719299 Hartree
111	RY(9)C12	1966	0.000002784	2.252585210 Hartree
112	RY(10)C12	1967	0.000000135	1.817013383 Hartree
113	RY(1)N13	1968	0.001494827	1.701047902 Hartree
114	RY(2)N13	1969	0.000036300	0.823510536 Hartree
115	RY(3)N13	1970	0.000015510	0.869831746 Hartree
116	RY(4)N13	1971	0.000013364	1.141601773 Hartree
117	RY(5)N13	1972	0.000000066	3.191171728 Hartree
118	RY(6)N13	1973	0.000000494	1.991575448 Hartree
119	RY(7)N13	1974	0.000000104	1.849893236 Hartree
120	RY(8)N13	1975	0.000000013	2.254782738 Hartree
121	RY(9)N13	1976	0.000000631	2.634617446 Hartree
122	RY(10)N13	1977	0.000000810	2.009489126 Hartree
123	RY(1)H14	1978	0.001349873	0.636662451 Hartree
124	RY(1)H15	1979	0.001056896	0.672034801 Hartree
125	RY(1)H16	1980	0.001696571	0.661684687 Hartree
126	RY(1)H17	1981	0.001372821	0.663617808 Hartree
127	RY(1)H18	1982	0.002153439	0.662499019 Hartree

Quote