WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₆N₄
Symmetry	D2H
Basis	6-31G(d)
RB3LYP Energy	-447.481565462 Hartree
Dipole Moment	0.0000 Debye
Server	default (2770155)
CPU time	11.8 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	1.5057870	0.05022764782
b	1.2715226	0.04241342856
c	0.6893874	0.02299548843

Molecular Orbitals

Display Range		- / 150
Orbital	Symmetry	Occupancy	Energy	Actions
1	B3G	2	-14.41591 Hartree
2	B1U	2	-14.41591 Hartree
3	B2U	2	-14.41591 Hartree
4	AG	2	-14.41591 Hartree
5	AG	2	-10.37895 Hartree
6	B1U	2	-10.37791 Hartree
7	B3G	2	-10.31176 Hartree
8	B1U	2	-10.31175 Hartree
9	B2U	2	-10.31175 Hartree
10	AG	2	-10.31173 Hartree
11	AG	2	-0.98052 Hartree
12	B1U	2	-0.95998 Hartree
13	B2U	2	-0.95882 Hartree
14	B3G	2	-0.95557 Hartree
15	AG	2	-0.92052 Hartree
16	B1U	2	-0.76633 Hartree
17	B2U	2	-0.68394 Hartree
18	AG	2	-0.62020 Hartree
19	B3G	2	-0.58441 Hartree
20	B3U	2	-0.48650 Hartree
21	AG	2	-0.43283 Hartree
22	B1U	2	-0.42944 Hartree
23	B2U	2	-0.42826 Hartree
24	B3G	2	-0.41768 Hartree
25	B2G	2	-0.41513 Hartree
26	AG	2	-0.40481 Hartree
27	B1G	2	-0.40007 Hartree
28	B2U	2	-0.39903 Hartree
29	B1U	2	-0.39451 Hartree
30	AU	2	-0.39338 Hartree
31	B3G	2	-0.38172 Hartree
32	B3U	2	-0.34729 Hartree
33	B2G	0	-0.16688 Hartree
34	AG	0	-0.08612 Hartree
35	B2U	0	-0.05062 Hartree
36	B1U	0	-0.04628 Hartree
37	B1G	0	-0.03615 Hartree
38	AU	0	-0.01355 Hartree
39	B3U	0	0.01204 Hartree
40	B3G	0	0.01654 Hartree
41	B2U	0	0.04465 Hartree
42	B1U	0	0.04664 Hartree
43	AG	0	0.05951 Hartree
44	B2G	0	0.10564 Hartree
45	B3G	0	0.20495 Hartree
46	B2U	0	0.28550 Hartree
47	AG	0	0.29270 Hartree
48	B1U	0	0.34068 Hartree
49	B3G	0	0.38998 Hartree
50	B3U	0	0.41743 Hartree
51	B1U	0	0.42716 Hartree
52	AG	0	0.44464 Hartree
53	B1G	0	0.48816 Hartree
54	B2G	0	0.50225 Hartree
55	AG	0	0.51367 Hartree
56	B2U	0	0.51688 Hartree
57	B1U	0	0.52828 Hartree
58	AU	0	0.57914 Hartree
59	B3G	0	0.60134 Hartree
60	B3U	0	0.60679 Hartree
61	AG	0	0.60785 Hartree
62	B2U	0	0.61359 Hartree
63	B2U	0	0.61660 Hartree
64	B1U	0	0.62961 Hartree
65	AG	0	0.66567 Hartree
66	B1U	0	0.66686 Hartree
67	B3G	0	0.68815 Hartree
68	B2G	0	0.69394 Hartree
69	B1G	0	0.74118 Hartree
70	B1U	0	0.77035 Hartree
71	B3U	0	0.78570 Hartree
72	B3G	0	0.78662 Hartree
73	AG	0	0.78770 Hartree
74	AU	0	0.79888 Hartree
75	B2U	0	0.80960 Hartree
76	B1U	0	0.86097 Hartree
77	B2G	0	0.86235 Hartree
78	AG	0	0.86370 Hartree
79	B2U	0	0.86819 Hartree
80	AG	0	0.87663 Hartree
81	B3G	0	0.92824 Hartree
82	B1U	0	1.08188 Hartree
83	B3G	0	1.09877 Hartree
84	B2U	0	1.14708 Hartree
85	B3U	0	1.21381 Hartree
86	B1G	0	1.23245 Hartree
87	B3G	0	1.28961 Hartree
88	AU	0	1.29727 Hartree
89	B1U	0	1.35736 Hartree
90	AG	0	1.41930 Hartree
91	B2U	0	1.43332 Hartree
92	B2G	0	1.46319 Hartree
93	AU	0	1.46641 Hartree
94	B1G	0	1.46835 Hartree
95	B3U	0	1.47236 Hartree
96	B3G	0	1.50034 Hartree
97	AG	0	1.50774 Hartree
98	B1U	0	1.50868 Hartree
99	B2U	0	1.52843 Hartree
100	B2G	0	1.60251 Hartree
101	B3G	0	1.62377 Hartree
102	B1U	0	1.65620 Hartree
103	B3U	0	1.66453 Hartree
104	AG	0	1.69044 Hartree
105	B2U	0	1.70127 Hartree
106	B3G	0	1.72712 Hartree
107	B1G	0	1.75689 Hartree
108	B2U	0	1.76772 Hartree
109	B1U	0	1.84326 Hartree
110	AG	0	1.84361 Hartree
111	AU	0	1.86919 Hartree
112	B2G	0	1.87219 Hartree
113	B1G	0	1.89116 Hartree
114	B3U	0	1.89401 Hartree
115	B2U	0	1.91011 Hartree
116	AG	0	1.91582 Hartree
117	B3G	0	1.93377 Hartree
118	AU	0	1.94531 Hartree
119	B1U	0	1.95753 Hartree
120	AG	0	2.02313 Hartree
121	B1U	0	2.09807 Hartree
122	B2G	0	2.21251 Hartree
123	B3G	0	2.21830 Hartree
124	B1U	0	2.46040 Hartree
125	B2U	0	2.52355 Hartree
126	B3U	0	2.54545 Hartree
127	B1G	0	2.60599 Hartree
128	B3G	0	2.62475 Hartree
129	AG	0	2.62760 Hartree
130	B2G	0	2.63283 Hartree
131	B2U	0	2.68624 Hartree
132	B1U	0	2.70939 Hartree
133	AU	0	2.71566 Hartree
134	AG	0	2.72592 Hartree
135	B3G	0	2.77196 Hartree
136	B1U	0	2.92726 Hartree
137	AG	0	2.98171 Hartree
138	B2U	0	3.09249 Hartree
139	B1U	0	3.19978 Hartree
140	B3G	0	3.33793 Hartree
141	AG	0	3.80322 Hartree
142	B1U	0	3.87297 Hartree
143	B2U	0	3.95088 Hartree
144	AG	0	3.96786 Hartree
145	B3G	0	4.11615 Hartree
146	B1U	0	4.21751 Hartree
147	B2U	0	4.30847 Hartree
148	AG	0	4.38055 Hartree
149	B3G	0	4.41247 Hartree
150	B1U	0	4.75303 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.11380
2	C	-0.11380
3	C	0.26341
4	N	-0.20651
5	C	0.26341
6	N	-0.20651
7	C	0.26341
8	N	-0.20651
9	C	0.26341
10	N	-0.20651

Natural Atomic Orbitals

Display Range		- / 150
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.998269212	-10.234693676 Hartree
2	C1 Val(2S)	0.928146554	-0.283707225 Hartree
3	C1 Ryd(3S)	0.001557870	1.080737682 Hartree
4	C1 Ryd(4S)	0.000011991	3.880666286 Hartree
5	C1 Val(2p)	1.014751422	-0.235965671 Hartree
6	C1 Ryd(3p)	0.000623654	0.624462757 Hartree
7	C1 Val(2p)	1.055770702	-0.191616065 Hartree
8	C1 Ryd(3p)	0.005263528	1.088436181 Hartree
9	C1 Val(2p)	1.103904141	-0.200084079 Hartree
10	C1 Ryd(3p)	0.001836967	0.784938517 Hartree
11	C1 Ryd(3d)	0.000379189	1.725704468 Hartree
12	C1 Ryd(3d)	0.000963053	1.830978106 Hartree
13	C1 Ryd(3d)	0.000906403	2.350588816 Hartree
14	C1 Ryd(3d)	0.000676651	2.223576143 Hartree
15	C1 Ryd(3d)	0.000736222	2.398062568 Hartree
16	C2 Cor(1S)	1.998269212	-10.234693676 Hartree
17	C2 Val(2S)	0.928146554	-0.283707225 Hartree
18	C2 Ryd(3S)	0.001557870	1.080737682 Hartree
19	C2 Ryd(4S)	0.000011991	3.880666286 Hartree
20	C2 Val(2p)	1.014751422	-0.235965671 Hartree
21	C2 Ryd(3p)	0.000623654	0.624462757 Hartree
22	C2 Val(2p)	1.055770702	-0.191616065 Hartree
23	C2 Ryd(3p)	0.005263528	1.088436181 Hartree
24	C2 Val(2p)	1.103904141	-0.200084079 Hartree
25	C2 Ryd(3p)	0.001836967	0.784938517 Hartree
26	C2 Ryd(3d)	0.000379189	1.725704468 Hartree
27	C2 Ryd(3d)	0.000963053	1.830978106 Hartree
28	C2 Ryd(3d)	0.000906403	2.350588816 Hartree
29	C2 Ryd(3d)	0.000676651	2.223576143 Hartree
30	C2 Ryd(3d)	0.000736222	2.398062568 Hartree
31	C3 Cor(1S)	1.999342483	-10.197218837 Hartree
32	C3 Val(2S)	0.854843876	-0.242931754 Hartree
33	C3 Ryd(3S)	0.006683577	1.097066414 Hartree
34	C3 Ryd(4S)	0.000203780	3.607243884 Hartree
35	C3 Val(2p)	0.946170472	-0.170950349 Hartree
36	C3 Ryd(3p)	0.000402405	0.557034097 Hartree
37	C3 Val(2p)	0.954320597	-0.055559867 Hartree
38	C3 Ryd(3p)	0.013894787	0.686235899 Hartree
39	C3 Val(2p)	0.951944615	-0.133142945 Hartree
40	C3 Ryd(3p)	0.006552457	0.650154500 Hartree
41	C3 Ryd(3d)	0.000592125	2.097643913 Hartree
42	C3 Ryd(3d)	0.000240417	1.811404413 Hartree
43	C3 Ryd(3d)	0.000560011	2.605326102 Hartree
44	C3 Ryd(3d)	0.000445892	2.359180332 Hartree
45	C3 Ryd(3d)	0.000389207	2.080682967 Hartree
46	N4 Cor(1S)	1.999664930	-14.165497334 Hartree
47	N4 Val(2S)	1.615686675	-0.662552362 Hartree
48	N4 Ryd(3S)	0.003450365	1.795462113 Hartree
49	N4 Ryd(4S)	0.000007870	3.920323037 Hartree
50	N4 Val(2p)	1.039976899	-0.203842015 Hartree
51	N4 Ryd(3p)	0.000255120	0.743756750 Hartree
52	N4 Val(2p)	1.383428944	-0.231953887 Hartree
53	N4 Ryd(3p)	0.001614401	0.738261453 Hartree
54	N4 Val(2p)	1.148791979	-0.212403754 Hartree
55	N4 Ryd(3p)	0.000695042	0.755183653 Hartree
56	N4 Ryd(3d)	0.003008992	1.768659986 Hartree
57	N4 Ryd(3d)	0.000994910	1.712861316 Hartree
58	N4 Ryd(3d)	0.003767307	2.166797438 Hartree
59	N4 Ryd(3d)	0.002837865	2.050726772 Hartree
60	N4 Ryd(3d)	0.002333216	1.794944511 Hartree
61	C5 Cor(1S)	1.999342483	-10.197218837 Hartree
62	C5 Val(2S)	0.854843876	-0.242931754 Hartree
63	C5 Ryd(3S)	0.006683577	1.097066414 Hartree
64	C5 Ryd(4S)	0.000203780	3.607243884 Hartree
65	C5 Val(2p)	0.946170472	-0.170950349 Hartree
66	C5 Ryd(3p)	0.000402405	0.557034097 Hartree
67	C5 Val(2p)	0.954320597	-0.055559867 Hartree
68	C5 Ryd(3p)	0.013894787	0.686235899 Hartree
69	C5 Val(2p)	0.951944615	-0.133142945 Hartree
70	C5 Ryd(3p)	0.006552457	0.650154500 Hartree
71	C5 Ryd(3d)	0.000592125	2.097643913 Hartree
72	C5 Ryd(3d)	0.000240417	1.811404413 Hartree
73	C5 Ryd(3d)	0.000560011	2.605326102 Hartree
74	C5 Ryd(3d)	0.000445892	2.359180332 Hartree
75	C5 Ryd(3d)	0.000389207	2.080682967 Hartree
76	N6 Cor(1S)	1.999664930	-14.165497334 Hartree
77	N6 Val(2S)	1.615686675	-0.662552362 Hartree
78	N6 Ryd(3S)	0.003450365	1.795462113 Hartree
79	N6 Ryd(4S)	0.000007870	3.920323037 Hartree
80	N6 Val(2p)	1.039976899	-0.203842015 Hartree
81	N6 Ryd(3p)	0.000255120	0.743756750 Hartree
82	N6 Val(2p)	1.383428944	-0.231953887 Hartree
83	N6 Ryd(3p)	0.001614401	0.738261453 Hartree
84	N6 Val(2p)	1.148791979	-0.212403754 Hartree
85	N6 Ryd(3p)	0.000695042	0.755183653 Hartree
86	N6 Ryd(3d)	0.003008992	1.768659986 Hartree
87	N6 Ryd(3d)	0.000994910	1.712861316 Hartree
88	N6 Ryd(3d)	0.003767307	2.166797438 Hartree
89	N6 Ryd(3d)	0.002837865	2.050726772 Hartree
90	N6 Ryd(3d)	0.002333216	1.794944511 Hartree
91	C7 Cor(1S)	1.999342483	-10.197218837 Hartree
92	C7 Val(2S)	0.854843876	-0.242931754 Hartree
93	C7 Ryd(3S)	0.006683577	1.097066414 Hartree
94	C7 Ryd(4S)	0.000203780	3.607243884 Hartree
95	C7 Val(2p)	0.946170472	-0.170950349 Hartree
96	C7 Ryd(3p)	0.000402405	0.557034097 Hartree
97	C7 Val(2p)	0.954320597	-0.055559867 Hartree
98	C7 Ryd(3p)	0.013894787	0.686235899 Hartree
99	C7 Val(2p)	0.951944615	-0.133142945 Hartree
100	C7 Ryd(3p)	0.006552457	0.650154500 Hartree
101	C7 Ryd(3d)	0.000592125	2.097643913 Hartree
102	C7 Ryd(3d)	0.000240417	1.811404413 Hartree
103	C7 Ryd(3d)	0.000560011	2.605326102 Hartree
104	C7 Ryd(3d)	0.000445892	2.359180332 Hartree
105	C7 Ryd(3d)	0.000389207	2.080682967 Hartree
106	N8 Cor(1S)	1.999664930	-14.165497334 Hartree
107	N8 Val(2S)	1.615686675	-0.662552362 Hartree
108	N8 Ryd(3S)	0.003450365	1.795462113 Hartree
109	N8 Ryd(4S)	0.000007870	3.920323037 Hartree
110	N8 Val(2p)	1.039976899	-0.203842015 Hartree
111	N8 Ryd(3p)	0.000255120	0.743756750 Hartree
112	N8 Val(2p)	1.383428944	-0.231953887 Hartree
113	N8 Ryd(3p)	0.001614401	0.738261453 Hartree
114	N8 Val(2p)	1.148791979	-0.212403754 Hartree
115	N8 Ryd(3p)	0.000695042	0.755183653 Hartree
116	N8 Ryd(3d)	0.003008992	1.768659986 Hartree
117	N8 Ryd(3d)	0.000994910	1.712861316 Hartree
118	N8 Ryd(3d)	0.003767307	2.166797438 Hartree
119	N8 Ryd(3d)	0.002837865	2.050726772 Hartree
120	N8 Ryd(3d)	0.002333216	1.794944511 Hartree
121	C9 Cor(1S)	1.999342483	-10.197218837 Hartree
122	C9 Val(2S)	0.854843876	-0.242931754 Hartree
123	C9 Ryd(3S)	0.006683577	1.097066414 Hartree
124	C9 Ryd(4S)	0.000203780	3.607243884 Hartree
125	C9 Val(2p)	0.946170472	-0.170950349 Hartree
126	C9 Ryd(3p)	0.000402405	0.557034097 Hartree
127	C9 Val(2p)	0.954320597	-0.055559867 Hartree
128	C9 Ryd(3p)	0.013894787	0.686235899 Hartree
129	C9 Val(2p)	0.951944615	-0.133142945 Hartree
130	C9 Ryd(3p)	0.006552457	0.650154500 Hartree
131	C9 Ryd(3d)	0.000592125	2.097643913 Hartree
132	C9 Ryd(3d)	0.000240417	1.811404413 Hartree
133	C9 Ryd(3d)	0.000560011	2.605326102 Hartree
134	C9 Ryd(3d)	0.000445892	2.359180332 Hartree
135	C9 Ryd(3d)	0.000389207	2.080682967 Hartree
136	N10 Cor(1S)	1.999664930	-14.165497334 Hartree
137	N10 Val(2S)	1.615686675	-0.662552362 Hartree
138	N10 Ryd(3S)	0.003450365	1.795462113 Hartree
139	N10 Ryd(4S)	0.000007870	3.920323037 Hartree
140	N10 Val(2p)	1.039976899	-0.203842015 Hartree
141	N10 Ryd(3p)	0.000255120	0.743756750 Hartree
142	N10 Val(2p)	1.383428944	-0.231953887 Hartree
143	N10 Ryd(3p)	0.001614401	0.738261453 Hartree
144	N10 Val(2p)	1.148791979	-0.212403754 Hartree
145	N10 Ryd(3p)	0.000695042	0.755183653 Hartree
146	N10 Ryd(3d)	0.003008992	1.768659986 Hartree
147	N10 Ryd(3d)	0.000994910	1.712861316 Hartree
148	N10 Ryd(3d)	0.003767307	2.166797438 Hartree
149	N10 Ryd(3d)	0.002837865	2.050726772 Hartree
150	N10 Ryd(3d)	0.002333216	1.794944511 Hartree

Natural Hybrid Orbitals

Display Range		- / 150
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(41.48%)p1.41(58.48%)d0.00(0.04%)	0.997034257	-0.160151526 Hartree
2	BD(1)C2(C1) 2s(41.48%)p1.41(58.48%)d0.00(0.04%)	0.997034257	-0.160151526 Hartree
3	BD(2)C1(C2) 1s(0.00%)p1.00(99.92%)d0.00(0.08%)	1.015456031	-0.232940564 Hartree
4	BD(2)C2(C1) 2s(0.00%)p1.00(99.92%)d0.00(0.08%)	1.015456031	-0.232940564 Hartree
5	BD(1)C1(C7) 1s(29.27%)p2.42(70.68%)d0.00(0.05%)	1.046933453	-0.252984704 Hartree
6	BD(1)C7(C1) 7s(50.54%)p0.98(49.42%)d0.00(0.04%)	0.969932521	-0.233886325 Hartree
7	BD(1)C1(C9) 1s(29.27%)p2.42(70.68%)d0.00(0.05%)	1.046933453	-0.252984704 Hartree
8	BD(1)C9(C1) 9s(50.54%)p0.98(49.42%)d0.00(0.04%)	0.969932521	-0.233886325 Hartree
9	BD(1)C2(C3) 2s(29.27%)p2.42(70.68%)d0.00(0.05%)	1.046933453	-0.252984704 Hartree
10	BD(1)C3(C2) 3s(50.54%)p0.98(49.42%)d0.00(0.04%)	0.969932521	-0.233886325 Hartree
11	BD(1)C2(C5) 2s(29.27%)p2.42(70.68%)d0.00(0.05%)	1.046933453	-0.252984704 Hartree
12	BD(1)C5(C2) 5s(50.54%)p0.98(49.42%)d0.00(0.04%)	0.969932521	-0.233886325 Hartree
13	BD(1)C3(N4) 3s(49.07%)p1.04(50.90%)d0.00(0.03%)	0.851605607	-0.018257059 Hartree
14	BD(1)N4(C3) 4s(42.67%)p1.34(57.00%)d0.01(0.34%)	1.151217612	-0.302127660 Hartree
15	BD(2)C3(N4) 3s(0.39%)p99.99(99.55%)d0.14(0.06%)	0.948856881	-0.170209896 Hartree
16	BD(2)N4(C3) 4s(0.22%)p99.99(99.40%)d1.74(0.38%)	1.043706378	-0.202572373 Hartree
17	BD(3)C3(N4) 3s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.946570106	-0.169599439 Hartree
18	BD(3)N4(C3) 4s(0.00%)p1.00(99.62%)d0.00(0.38%)	1.044122856	-0.202773002 Hartree
19	BD(1)C5(N6) 5s(49.07%)p1.04(50.90%)d0.00(0.03%)	0.851605607	-0.018257059 Hartree
20	BD(1)N6(C5) 6s(42.67%)p1.34(57.00%)d0.01(0.34%)	1.151217612	-0.302127660 Hartree
21	BD(2)C5(N6) 5s(0.39%)p99.99(99.55%)d0.14(0.06%)	0.948856881	-0.170209896 Hartree
22	BD(2)N6(C5) 6s(0.22%)p99.99(99.40%)d1.74(0.38%)	1.043706378	-0.202572373 Hartree
23	BD(3)C5(N6) 5s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.946570106	-0.169599439 Hartree
24	BD(3)N6(C5) 6s(0.00%)p1.00(99.62%)d0.00(0.38%)	1.044122856	-0.202773002 Hartree
25	BD(1)C7(N8) 7s(49.07%)p1.04(50.90%)d0.00(0.03%)	0.851605607	-0.018257059 Hartree
26	BD(1)N8(C7) 8s(42.67%)p1.34(57.00%)d0.01(0.34%)	1.151217612	-0.302127660 Hartree
27	BD(2)C7(N8) 7s(0.39%)p99.99(99.55%)d0.14(0.06%)	0.948856881	-0.170209896 Hartree
28	BD(2)N8(C7) 8s(0.22%)p99.99(99.40%)d1.74(0.38%)	1.043706378	-0.202572373 Hartree
29	BD(3)C7(N8) 7s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.946570106	-0.169599439 Hartree
30	BD(3)N8(C7) 8s(0.00%)p1.00(99.62%)d0.00(0.38%)	1.044122856	-0.202773002 Hartree
31	BD(1)C9(N10) 9s(49.07%)p1.04(50.90%)d0.00(0.03%)	0.851605607	-0.018257059 Hartree
32	BD(1)N10(C9) 10s(42.67%)p1.34(57.00%)d0.01(0.34%)	1.151217612	-0.302127660 Hartree
33	BD(2)C9(N10) 9s(0.39%)p99.99(99.55%)d0.14(0.06%)	0.948856881	-0.170209896 Hartree
34	BD(2)N10(C9) 10s(0.22%)p99.99(99.40%)d1.74(0.38%)	1.043706378	-0.202572373 Hartree
35	BD(3)C9(N10) 9s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.946570106	-0.169599439 Hartree
36	BD(3)N10(C9) 10s(0.00%)p1.00(99.62%)d0.00(0.38%)	1.044122856	-0.202773002 Hartree
37	CR(1)C1 s(100.00%)p0.00(0.00%)	1.998277451	-10.235689609 Hartree
38	CR(1)C2 s(100.00%)p0.00(0.00%)	1.998277451	-10.235689609 Hartree
39	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999335647	-10.197188895 Hartree
40	CR(1)N4 s(100.00%)p0.00(0.00%)	1.999660722	-14.167343467 Hartree
41	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999335647	-10.197188895 Hartree
42	CR(1)N6 s(100.00%)p0.00(0.00%)	1.999660722	-14.167343467 Hartree
43	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999335647	-10.197188895 Hartree
44	CR(1)N8 s(100.00%)p0.00(0.00%)	1.999660722	-14.167343467 Hartree
45	CR(1)C9 s(100.00%)p0.00(0.00%)	1.999335647	-10.197188895 Hartree
46	CR(1)N10 s(100.00%)p0.00(0.00%)	1.999660722	-14.167343467 Hartree
47	LP(1)N4 s(57.18%)p0.75(42.77%)d0.00(0.05%)	1.965827498	-0.587341448 Hartree
48	LP(1)N6 s(57.18%)p0.75(42.77%)d0.00(0.05%)	1.965827498	-0.587341448 Hartree
49	LP(1)N8 s(57.18%)p0.75(42.77%)d0.00(0.05%)	1.965827498	-0.587341448 Hartree
50	LP(1)N10 s(57.18%)p0.75(42.77%)d0.00(0.05%)	1.965827498	-0.587341448 Hartree
51	RY*(1)C1 s(0.00%)p1.00(93.74%)d0.07(6.26%)	0.004582592	1.219380634 Hartree
52	RY*(2)C1 s(1.96%)p50.05(98.01%)d0.01(0.03%)	0.001589393	0.794014947 Hartree
53	RY*(3)C1 s(85.43%)p0.02(1.92%)d0.15(12.65%)	0.001067267	1.321593259 Hartree
54	RY*(4)C1 s(0.00%)p1.00(32.36%)d2.09(67.64%)	0.000607389	1.449372013 Hartree
55	RY*(5)C1 s(12.33%)p0.01(0.13%)d7.10(87.55%)	0.000432944	2.184834281 Hartree
56	RY*(6)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000379189	1.725704468 Hartree
57	RY*(7)C1 s(0.00%)p1.00(67.72%)d0.48(32.28%)	0.000274709	1.003043742 Hartree
58	RY*(8)C1 s(0.00%)p1.00(6.31%)d14.85(93.69%)	0.000204449	2.223144555 Hartree
59	RY*(9)C1 s(0.31%)p0.02(0.01%)d99.99(99.69%)	0.000016533	2.229458823 Hartree
60	RY*(10)C1 s(99.97%)p0.00(0.03%)d0.00(0.00%)	0.000008449	3.826289195 Hartree
61	RY*(1)C2 s(0.00%)p1.00(93.74%)d0.07(6.26%)	0.004582592	1.219380634 Hartree
62	RY*(2)C2 s(1.96%)p50.05(98.01%)d0.01(0.03%)	0.001589393	0.794014947 Hartree
63	RY*(3)C2 s(85.43%)p0.02(1.92%)d0.15(12.65%)	0.001067267	1.321593259 Hartree
64	RY*(4)C2 s(0.00%)p1.00(32.36%)d2.09(67.64%)	0.000607389	1.449372013 Hartree
65	RY*(5)C2 s(12.33%)p0.01(0.13%)d7.10(87.55%)	0.000432944	2.184834281 Hartree
66	RY*(6)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000379189	1.725704468 Hartree
67	RY*(7)C2 s(0.00%)p1.00(67.72%)d0.48(32.28%)	0.000274709	1.003043742 Hartree
68	RY*(8)C2 s(0.00%)p1.00(6.31%)d14.85(93.69%)	0.000204449	2.223144555 Hartree
69	RY*(9)C2 s(0.31%)p0.02(0.01%)d99.99(99.69%)	0.000016533	2.229458823 Hartree
70	RY*(10)C2 s(99.97%)p0.00(0.03%)d0.00(0.00%)	0.000008449	3.826289195 Hartree
71	RY*(1)C3 s(16.92%)p4.87(82.36%)d0.04(0.72%)	0.016309700	0.610336429 Hartree
72	RY*(2)C3 s(2.95%)p31.02(91.61%)d1.84(5.44%)	0.002458053	0.744089107 Hartree
73	RY*(3)C3 s(0.00%)p1.00(43.32%)d1.31(56.68%)	0.000809491	1.486362988 Hartree
74	RY*(4)C3 s(81.58%)p0.19(15.72%)d0.03(2.70%)	0.000518292	1.015839281 Hartree
75	RY*(5)C3 s(42.47%)p0.09(3.81%)d1.26(53.71%)	0.000109997	3.685995171 Hartree
76	RY*(6)C3 s(0.00%)p1.00(47.19%)d1.12(52.81%)	0.000016804	1.388878680 Hartree
77	RY*(7)C3 s(41.56%)p0.03(1.05%)d1.38(57.39%)	0.000019803	2.809462042 Hartree
78	RY*(8)C3 s(2.60%)p1.34(3.48%)d36.11(93.92%)	0.000021936	2.060201644 Hartree
79	RY*(9)C3 s(11.91%)p0.18(2.09%)d7.22(86.00%)	0.000012848	2.150655197 Hartree
80	RY*(10)C3 s(0.00%)p1.00(9.55%)d9.47(90.45%)	0.000009018	1.589489844 Hartree
81	RY*(1)N4 s(67.68%)p0.46(31.22%)d0.02(1.11%)	0.001691381	1.519701630 Hartree
82	RY*(2)N4 s(0.00%)p1.00(98.90%)d0.01(1.10%)	0.000112078	0.772089309 Hartree
83	RY*(3)N4 s(29.27%)p1.76(51.47%)d0.66(19.26%)	0.000119129	1.344341535 Hartree
84	RY*(4)N4 s(0.75%)p99.99(97.88%)d1.84(1.37%)	0.000044984	0.809567439 Hartree
85	RY*(5)N4 s(99.16%)p0.01(0.81%)d0.00(0.02%)	0.000001357	3.929891260 Hartree
86	RY*(6)N4 s(0.00%)p1.00(1.18%)d84.06(98.82%)	0.000000740	1.745456028 Hartree
87	RY*(7)N4 s(0.00%)p1.00(0.30%)d99.99(99.70%)	0.000000249	1.706663703 Hartree
88	RY*(8)N4 s(2.13%)p5.62(12.00%)d40.24(85.86%)	0.000004176	1.950816898 Hartree
89	RY*(9)N4 s(0.93%)p7.26(6.73%)d99.66(92.35%)	0.000002524	1.876801498 Hartree
90	RY*(10)N4 s(0.02%)p33.62(0.73%)d99.99(99.25%)	0.000002833	1.777556329 Hartree
91	RY*(1)C5 s(16.92%)p4.87(82.36%)d0.04(0.72%)	0.016309700	0.610336429 Hartree
92	RY*(2)C5 s(2.95%)p31.02(91.61%)d1.84(5.44%)	0.002458053	0.744089107 Hartree
93	RY*(3)C5 s(0.00%)p1.00(43.32%)d1.31(56.68%)	0.000809491	1.486362988 Hartree
94	RY*(4)C5 s(81.58%)p0.19(15.72%)d0.03(2.70%)	0.000518292	1.015839281 Hartree
95	RY*(5)C5 s(42.47%)p0.09(3.81%)d1.26(53.71%)	0.000109997	3.685995171 Hartree
96	RY*(6)C5 s(0.00%)p1.00(47.19%)d1.12(52.81%)	0.000016804	1.388878680 Hartree
97	RY*(7)C5 s(41.56%)p0.03(1.05%)d1.38(57.39%)	0.000019803	2.809462042 Hartree
98	RY*(8)C5 s(2.60%)p1.34(3.48%)d36.11(93.92%)	0.000021936	2.060201644 Hartree
99	RY*(9)C5 s(11.91%)p0.18(2.09%)d7.22(86.00%)	0.000012848	2.150655197 Hartree
100	RY*(10)C5 s(0.00%)p1.00(9.55%)d9.47(90.45%)	0.000009018	1.589489844 Hartree
101	RY*(1)N6 s(67.68%)p0.46(31.22%)d0.02(1.11%)	0.001691381	1.519701630 Hartree
102	RY*(2)N6 s(0.00%)p1.00(98.90%)d0.01(1.10%)	0.000112078	0.772089309 Hartree
103	RY*(3)N6 s(29.27%)p1.76(51.47%)d0.66(19.26%)	0.000119129	1.344341536 Hartree
104	RY*(4)N6 s(0.75%)p99.99(97.88%)d1.84(1.37%)	0.000044984	0.809567439 Hartree
105	RY*(5)N6 s(99.16%)p0.01(0.81%)d0.00(0.02%)	0.000001357	3.929891260 Hartree
106	RY*(6)N6 s(0.00%)p1.00(1.18%)d84.06(98.82%)	0.000000740	1.745456028 Hartree
107	RY*(7)N6 s(0.00%)p1.00(0.30%)d99.99(99.70%)	0.000000249	1.706663703 Hartree
108	RY*(8)N6 s(2.13%)p5.62(12.00%)d40.24(85.86%)	0.000004176	1.950816898 Hartree
109	RY*(9)N6 s(0.93%)p7.26(6.73%)d99.66(92.35%)	0.000002524	1.876801497 Hartree
110	RY*(10)N6 s(0.02%)p33.62(0.73%)d99.99(99.25%)	0.000002833	1.777556329 Hartree
111	RY*(1)C7 s(16.92%)p4.87(82.36%)d0.04(0.72%)	0.016309700	0.610336429 Hartree
112	RY*(2)C7 s(2.95%)p31.02(91.61%)d1.84(5.44%)	0.002458053	0.744089107 Hartree
113	RY*(3)C7 s(0.00%)p1.00(43.32%)d1.31(56.68%)	0.000809491	1.486362988 Hartree
114	RY*(4)C7 s(81.58%)p0.19(15.72%)d0.03(2.70%)	0.000518292	1.015839282 Hartree
115	RY*(5)C7 s(42.47%)p0.09(3.81%)d1.26(53.71%)	0.000109997	3.685995171 Hartree
116	RY*(6)C7 s(0.00%)p1.00(47.19%)d1.12(52.81%)	0.000016804	1.388878680 Hartree
117	RY*(7)C7 s(41.56%)p0.03(1.05%)d1.38(57.39%)	0.000019803	2.809462042 Hartree
118	RY*(8)C7 s(2.60%)p1.34(3.48%)d36.11(93.92%)	0.000021936	2.060201644 Hartree
119	RY*(9)C7 s(11.91%)p0.18(2.09%)d7.22(86.00%)	0.000012848	2.150655197 Hartree
120	RY*(10)C7 s(0.00%)p1.00(9.55%)d9.47(90.45%)	0.000009018	1.589489844 Hartree
121	RY*(1)N8 s(67.68%)p0.46(31.22%)d0.02(1.11%)	0.001691381	1.519701630 Hartree
122	RY*(2)N8 s(0.00%)p1.00(98.90%)d0.01(1.10%)	0.000112078	0.772089309 Hartree
123	RY*(3)N8 s(29.27%)p1.76(51.47%)d0.66(19.26%)	0.000119129	1.344341535 Hartree
124	RY*(4)N8 s(0.75%)p99.99(97.88%)d1.84(1.37%)	0.000044984	0.809567439 Hartree
125	RY*(5)N8 s(99.16%)p0.01(0.81%)d0.00(0.02%)	0.000001357	3.929891260 Hartree
126	RY*(6)N8 s(0.00%)p1.00(1.18%)d84.06(98.82%)	0.000000740	1.745456028 Hartree
127	RY*(7)N8 s(0.00%)p1.00(0.30%)d99.99(99.70%)	0.000000249	1.706663703 Hartree
128	RY*(8)N8 s(2.13%)p5.62(12.00%)d40.24(85.86%)	0.000004176	1.950816898 Hartree
129	RY*(9)N8 s(0.93%)p7.26(6.73%)d99.66(92.35%)	0.000002524	1.876801498 Hartree
130	RY*(10)N8 s(0.02%)p33.62(0.73%)d99.99(99.25%)	0.000002833	1.777556329 Hartree
131	RY*(1)C9 s(16.92%)p4.87(82.36%)d0.04(0.72%)	0.016309700	0.610336429 Hartree
132	RY*(2)C9 s(2.95%)p31.02(91.61%)d1.84(5.44%)	0.002458053	0.744089107 Hartree
133	RY*(3)C9 s(0.00%)p1.00(43.32%)d1.31(56.68%)	0.000809491	1.486362988 Hartree
134	RY*(4)C9 s(81.58%)p0.19(15.72%)d0.03(2.70%)	0.000518292	1.015839282 Hartree
135	RY*(5)C9 s(42.47%)p0.09(3.81%)d1.26(53.71%)	0.000109997	3.685995171 Hartree
136	RY*(6)C9 s(0.00%)p1.00(47.19%)d1.12(52.81%)	0.000016804	1.388878680 Hartree
137	RY*(7)C9 s(41.56%)p0.03(1.05%)d1.38(57.39%)	0.000019803	2.809462042 Hartree
138	RY*(8)C9 s(2.60%)p1.34(3.48%)d36.11(93.92%)	0.000021936	2.060201644 Hartree
139	RY*(9)C9 s(11.91%)p0.18(2.09%)d7.22(86.00%)	0.000012848	2.150655197 Hartree
140	RY*(10)C9 s(0.00%)p1.00(9.55%)d9.47(90.45%)	0.000009018	1.589489844 Hartree
141	RY*(1)N10 s(67.68%)p0.46(31.22%)d0.02(1.11%)	0.001691381	1.519701630 Hartree
142	RY*(2)N10 s(0.00%)p1.00(98.90%)d0.01(1.10%)	0.000112078	0.772089309 Hartree
143	RY*(3)N10 s(29.27%)p1.76(51.47%)d0.66(19.26%)	0.000119129	1.344341535 Hartree
144	RY*(4)N10 s(0.75%)p99.99(97.88%)d1.84(1.37%)	0.000044984	0.809567439 Hartree
145	RY*(5)N10 s(99.16%)p0.01(0.81%)d0.00(0.02%)	0.000001357	3.929891260 Hartree
146	RY*(6)N10 s(0.00%)p1.00(1.18%)d84.06(98.82%)	0.000000740	1.745456028 Hartree
147	RY*(7)N10 s(0.00%)p1.00(0.30%)d99.99(99.70%)	0.000000249	1.706663703 Hartree
148	RY*(8)N10 s(2.13%)p5.62(12.00%)d40.24(85.86%)	0.000004176	1.950816898 Hartree
149	RY*(9)N10 s(0.93%)p7.26(6.73%)d99.66(92.35%)	0.000002524	1.876801498 Hartree
150	RY*(10)N10 s(0.02%)p33.62(0.73%)d99.99(99.25%)	0.000002833	1.777556329 Hartree

Natural Bond Orbitals

Display Range		- / 150
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	9315, 9316	1.973091896	-0.916065264 Hartree
2	BD(2)C1-C2	9317, 9318	1.867021313	-0.405277050 Hartree
3	BD(1)C1-C7	9319, 9320	1.977004982	-0.765023176 Hartree
4	BD(1)C1-C9	9321, 9322	1.977004982	-0.765023176 Hartree
5	BD(1)C2-C3	9323, 9324	1.977004982	-0.765023176 Hartree
6	BD(1)C2-C5	9325, 9326	1.977004982	-0.765023176 Hartree
7	BD(1)C3-N4	9327, 9328	1.997375648	-1.072052276 Hartree
8	BD(2)C3-N4	9329, 9330	1.982908099	-0.398900364 Hartree
9	BD(3)C3-N4	9331, 9332	1.954116102	-0.393756915 Hartree
10	BD(1)C5-N6	9333, 9334	1.997375648	-1.072052276 Hartree
11	BD(2)C5-N6	9335, 9336	1.982908099	-0.398900364 Hartree
12	BD(3)C5-N6	9337, 9338	1.954116102	-0.393756915 Hartree
13	BD(1)C7-N8	9339, 9340	1.997375648	-1.072052276 Hartree
14	BD(2)C7-N8	9341, 9342	1.982908099	-0.398900364 Hartree
15	BD(3)C7-N8	9343, 9344	1.954116102	-0.393756915 Hartree
16	BD(1)C9-N10	9345, 9346	1.997375649	-1.072052277 Hartree
17	BD(2)C9-N10	9347, 9348	1.982908100	-0.398900364 Hartree
18	BD(3)C9-N10	9349, 9350	1.954116102	-0.393756915 Hartree
19	CR(1)C1	9351	1.998277451	-10.235689609 Hartree
20	CR(1)C2	9352	1.998277451	-10.235689609 Hartree
21	CR(1)C3	9353	1.999335647	-10.197188895 Hartree
22	CR(1)N4	9354	1.999660722	-14.167343467 Hartree
23	CR(1)C5	9355	1.999335647	-10.197188895 Hartree
24	CR(1)N6	9356	1.999660721	-14.167343459 Hartree
25	CR(1)C7	9357	1.999335647	-10.197188895 Hartree
26	CR(1)N8	9358	1.999660721	-14.167343459 Hartree
27	CR(1)C9	9359	1.999335647	-10.197188895 Hartree
28	CR(1)N10	9360	1.999660721	-14.167343459 Hartree
29	LP(1)N4	9361	1.965827498	-0.587341448 Hartree
30	LP(1)N6	9362	1.965827497	-0.587341448 Hartree
31	LP(1)N8	9363	1.965827497	-0.587341448 Hartree
32	LP(1)N10	9364	1.965827497	-0.587341448 Hartree
33	RY*(1)C1	9365	0.004582592	1.219380634 Hartree
34	RY*(2)C1	9366	0.001589393	0.794014947 Hartree
35	RY*(3)C1	9367	0.001067267	1.321593259 Hartree
36	RY*(4)C1	9368	0.000607389	1.449372013 Hartree
37	RY*(5)C1	9369	0.000432944	2.184834281 Hartree
38	RY*(6)C1	9370	0.000379189	1.725704468 Hartree
39	RY*(7)C1	9371	0.000274709	1.003043742 Hartree
40	RY*(8)C1	9372	0.000204449	2.223144555 Hartree
41	RY*(9)C1	9373	0.000016533	2.229458823 Hartree
42	RY*(10)C1	9374	0.000008449	3.826289195 Hartree
43	RY*(1)C2	9375	0.004582592	1.219380634 Hartree
44	RY*(2)C2	9376	0.001589393	0.794014947 Hartree
45	RY*(3)C2	9377	0.001067267	1.321593259 Hartree
46	RY*(4)C2	9378	0.000607389	1.449372013 Hartree
47	RY*(5)C2	9379	0.000432944	2.184834281 Hartree
48	RY*(6)C2	9380	0.000379189	1.725704468 Hartree
49	RY*(7)C2	9381	0.000274709	1.003043742 Hartree
50	RY*(8)C2	9382	0.000204449	2.223144555 Hartree
51	RY*(9)C2	9383	0.000016533	2.229458823 Hartree
52	RY*(10)C2	9384	0.000008449	3.826289195 Hartree
53	RY*(1)C3	9385	0.016309700	0.610336429 Hartree
54	RY*(2)C3	9386	0.002458053	0.744089107 Hartree
55	RY*(3)C3	9387	0.000809491	1.486362988 Hartree
56	RY*(4)C3	9388	0.000518292	1.015839281 Hartree
57	RY*(5)C3	9389	0.000109997	3.685995171 Hartree
58	RY*(6)C3	9390	0.000016804	1.388878680 Hartree
59	RY*(7)C3	9391	0.000019803	2.809462042 Hartree
60	RY*(8)C3	9392	0.000021936	2.060201644 Hartree
61	RY*(9)C3	9393	0.000012848	2.150655197 Hartree
62	RY*(10)C3	9394	0.000009018	1.589489844 Hartree
63	RY*(1)N4	9395	0.001691381	1.519701630 Hartree
64	RY*(2)N4	9396	0.000112078	0.772089309 Hartree
65	RY*(3)N4	9397	0.000119129	1.344341535 Hartree
66	RY*(4)N4	9398	0.000044984	0.809567439 Hartree
67	RY*(5)N4	9399	0.000001357	3.929891260 Hartree
68	RY*(6)N4	9400	0.000000740	1.745456028 Hartree
69	RY*(7)N4	9401	0.000000249	1.706663703 Hartree
70	RY*(8)N4	9402	0.000004176	1.950816898 Hartree
71	RY*(9)N4	9403	0.000002524	1.876801498 Hartree
72	RY*(10)N4	9404	0.000002833	1.777556329 Hartree
73	RY*(1)C5	9405	0.016309700	0.610336429 Hartree
74	RY*(2)C5	9406	0.002458053	0.744089107 Hartree
75	RY*(3)C5	9407	0.000809491	1.486362988 Hartree
76	RY*(4)C5	9408	0.000518292	1.015839281 Hartree
77	RY*(5)C5	9409	0.000109997	3.685995171 Hartree
78	RY*(6)C5	9410	0.000016804	1.388878680 Hartree
79	RY*(7)C5	9411	0.000019803	2.809462042 Hartree
80	RY*(8)C5	9412	0.000021936	2.060201644 Hartree
81	RY*(9)C5	9413	0.000012848	2.150655197 Hartree
82	RY*(10)C5	9414	0.000009018	1.589489844 Hartree
83	RY*(1)N6	9415	0.001691381	1.519701630 Hartree
84	RY*(2)N6	9416	0.000112078	0.772089309 Hartree
85	RY*(3)N6	9417	0.000119129	1.344341536 Hartree
86	RY*(4)N6	9418	0.000044984	0.809567439 Hartree
87	RY*(5)N6	9419	0.000001357	3.929891260 Hartree
88	RY*(6)N6	9420	0.000000740	1.745456028 Hartree
89	RY*(7)N6	9421	0.000000249	1.706663703 Hartree
90	RY*(8)N6	9422	0.000004176	1.950816898 Hartree
91	RY*(9)N6	9423	0.000002524	1.876801497 Hartree
92	RY*(10)N6	9424	0.000002833	1.777556329 Hartree
93	RY*(1)C7	9425	0.016309700	0.610336429 Hartree
94	RY*(2)C7	9426	0.002458053	0.744089107 Hartree
95	RY*(3)C7	9427	0.000809491	1.486362988 Hartree
96	RY*(4)C7	9428	0.000518292	1.015839282 Hartree
97	RY*(5)C7	9429	0.000109997	3.685995171 Hartree
98	RY*(6)C7	9430	0.000016804	1.388878680 Hartree
99	RY*(7)C7	9431	0.000019803	2.809462042 Hartree
100	RY*(8)C7	9432	0.000021936	2.060201644 Hartree
101	RY*(9)C7	9433	0.000012848	2.150655197 Hartree
102	RY*(10)C7	9434	0.000009018	1.589489844 Hartree
103	RY*(1)N8	9435	0.001691381	1.519701630 Hartree
104	RY*(2)N8	9436	0.000112078	0.772089309 Hartree
105	RY*(3)N8	9437	0.000119129	1.344341535 Hartree
106	RY*(4)N8	9438	0.000044984	0.809567439 Hartree
107	RY*(5)N8	9439	0.000001357	3.929891260 Hartree
108	RY*(6)N8	9440	0.000000740	1.745456028 Hartree
109	RY*(7)N8	9441	0.000000249	1.706663703 Hartree
110	RY*(8)N8	9442	0.000004176	1.950816898 Hartree
111	RY*(9)N8	9443	0.000002524	1.876801498 Hartree
112	RY*(10)N8	9444	0.000002833	1.777556329 Hartree
113	RY*(1)C9	9445	0.016309700	0.610336429 Hartree
114	RY*(2)C9	9446	0.002458053	0.744089107 Hartree
115	RY*(3)C9	9447	0.000809491	1.486362988 Hartree
116	RY*(4)C9	9448	0.000518292	1.015839282 Hartree
117	RY*(5)C9	9449	0.000109997	3.685995171 Hartree
118	RY*(6)C9	9450	0.000016804	1.388878680 Hartree
119	RY*(7)C9	9451	0.000019803	2.809462042 Hartree
120	RY*(8)C9	9452	0.000021936	2.060201644 Hartree
121	RY*(9)C9	9453	0.000012848	2.150655197 Hartree
122	RY*(10)C9	9454	0.000009018	1.589489844 Hartree
123	RY*(1)N10	9455	0.001691381	1.519701630 Hartree
124	RY*(2)N10	9456	0.000112078	0.772089309 Hartree
125	RY*(3)N10	9457	0.000119129	1.344341535 Hartree
126	RY*(4)N10	9458	0.000044984	0.809567439 Hartree
127	RY*(5)N10	9459	0.000001357	3.929891260 Hartree
128	RY*(6)N10	9460	0.000000740	1.745456028 Hartree
129	RY*(7)N10	9461	0.000000249	1.706663703 Hartree
130	RY*(8)N10	9462	0.000004176	1.950816898 Hartree
131	RY*(9)N10	9463	0.000002524	1.876801498 Hartree
132	RY*(10)N10	9464	0.000002833	1.777556329 Hartree
133	BD*(1)C1-C2		0.020976616	0.595762212 Hartree
134	BD*(2)C1-C2		0.163890747	-0.060604079 Hartree
135	BD*(1)C1-C7		0.039860991	0.278152147 Hartree
136	BD*(1)C1-C9		0.039860992	0.278152147 Hartree
137	BD*(1)C2-C3		0.039860991	0.278152147 Hartree
138	BD*(1)C2-C5		0.039860992	0.278152147 Hartree
139	BD*(1)C3-N4		0.005447569	0.751667557 Hartree
140	BD*(2)C3-N4		0.009655159	0.026118094 Hartree
141	BD*(3)C3-N4		0.036576860	0.021384475 Hartree
142	BD*(1)C5-N6		0.005447569	0.751667557 Hartree
143	BD*(2)C5-N6		0.009655159	0.026118094 Hartree
144	BD*(3)C5-N6		0.036576860	0.021384475 Hartree
145	BD*(1)C7-N8		0.005447569	0.751667557 Hartree
146	BD*(2)C7-N8		0.009655159	0.026118094 Hartree
147	BD*(3)C7-N8		0.036576860	0.021384475 Hartree
148	BD*(1)C9-N10		0.005447569	0.751667557 Hartree
149	BD*(2)C9-N10		0.009655159	0.026118094 Hartree
150	BD*(3)C9-N10		0.036576860	0.021384475 Hartree

Quote

A SOLDIER'S LIFE IS A LIFE OF HONOR, BUT A DOG WOULD NOT LEAD IT. -- PRINCE RUPERT, FOUNDER OF THE HUDSON'S BAY COMPANY

WebMO Job Summary

610691: C6N4, Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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