WebMO Job Summary

Overview

Quantity	Value
Route	#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C5H6N2
Symmetry	CS
Basis	6-31G(d)
RHF Energy	-301.726270637 Hartree
MP2 Energy	-302.67863631156 Hartree
Dipole Moment	3.6829 Debye
Server	batch (360112)
CPU time	53.6 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	0.082304
2	N	-0.555340
3	C	0.082304
4	C	-0.309375
5	C	0.359141
6	C	-0.309375
7	H	0.199971
8	N	-0.889481
9	H	0.367880
10	H	0.367880
11	H	0.199971
12	H	0.202060
13	H	0.202060

Molecular Orbitals

Display Range		- / 117
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-15.58514 Hartree
2	-	2	-15.55048 Hartree
3	-	2	-11.30060 Hartree
4	-	2	-11.27214 Hartree
5	-	2	-11.27212 Hartree
6	-	2	-11.23013 Hartree
7	-	2	-11.23012 Hartree
8	-	2	-1.25122 Hartree
9	-	2	-1.21975 Hartree
10	-	2	-1.04706 Hartree
11	-	2	-1.02355 Hartree
12	-	2	-0.85283 Hartree
13	-	2	-0.83807 Hartree
14	-	2	-0.71440 Hartree
15	-	2	-0.70598 Hartree
16	-	2	-0.65048 Hartree
17	-	2	-0.61814 Hartree
18	-	2	-0.60290 Hartree
19	-	2	-0.58638 Hartree
20	-	2	-0.54913 Hartree
21	-	2	-0.50614 Hartree
22	-	2	-0.47961 Hartree
23	-	2	-0.40709 Hartree
24	-	2	-0.34231 Hartree
25	-	2	-0.32717 Hartree
26	-	0	0.14262 Hartree
27	-	0	0.14446 Hartree
28	-	0	0.21525 Hartree
29	-	0	0.25497 Hartree
30	-	0	0.26180 Hartree
31	-	0	0.30948 Hartree
32	-	0	0.32114 Hartree
33	-	0	0.33861 Hartree
34	-	0	0.36342 Hartree
35	-	0	0.39273 Hartree
36	-	0	0.50108 Hartree
37	-	0	0.50857 Hartree
38	-	0	0.51281 Hartree
39	-	0	0.52233 Hartree
40	-	0	0.65804 Hartree
41	-	0	0.68936 Hartree
42	-	0	0.73699 Hartree
43	-	0	0.74951 Hartree
44	-	0	0.76113 Hartree
45	-	0	0.81298 Hartree
46	-	0	0.81872 Hartree
47	-	0	0.83117 Hartree
48	-	0	0.83149 Hartree
49	-	0	0.83818 Hartree
50	-	0	0.90063 Hartree
51	-	0	0.90504 Hartree
52	-	0	0.94683 Hartree
53	-	0	0.95581 Hartree
54	-	0	0.96377 Hartree
55	-	0	1.03305 Hartree
56	-	0	1.08971 Hartree
57	-	0	1.09337 Hartree
58	-	0	1.10828 Hartree
59	-	0	1.11888 Hartree
60	-	0	1.14462 Hartree
61	-	0	1.16589 Hartree
62	-	0	1.17497 Hartree
63	-	0	1.17707 Hartree
64	-	0	1.19827 Hartree
65	-	0	1.23842 Hartree
66	-	0	1.24216 Hartree
67	-	0	1.28745 Hartree
68	-	0	1.34512 Hartree
69	-	0	1.39654 Hartree
70	-	0	1.39804 Hartree
71	-	0	1.46558 Hartree
72	-	0	1.51807 Hartree
73	-	0	1.52456 Hartree
74	-	0	1.62155 Hartree
75	-	0	1.70514 Hartree
76	-	0	1.73238 Hartree
77	-	0	1.75872 Hartree
78	-	0	1.77130 Hartree
79	-	0	1.78594 Hartree
80	-	0	1.81413 Hartree
81	-	0	1.95537 Hartree
82	-	0	2.07176 Hartree
83	-	0	2.09809 Hartree
84	-	0	2.10072 Hartree
85	-	0	2.21201 Hartree
86	-	0	2.21281 Hartree
87	-	0	2.25269 Hartree
88	-	0	2.30459 Hartree
89	-	0	2.36661 Hartree
90	-	0	2.43261 Hartree
91	-	0	2.43754 Hartree
92	-	0	2.49144 Hartree
93	-	0	2.51457 Hartree
94	-	0	2.52794 Hartree
95	-	0	2.60351 Hartree
96	-	0	2.61084 Hartree
97	-	0	2.68507 Hartree
98	-	0	2.78649 Hartree
99	-	0	2.79833 Hartree
100	-	0	2.81810 Hartree
101	-	0	2.92139 Hartree
102	-	0	2.92312 Hartree
103	-	0	3.01077 Hartree
104	-	0	3.04498 Hartree
105	-	0	3.04853 Hartree
106	-	0	3.10612 Hartree
107	-	0	3.21470 Hartree
108	-	0	3.27457 Hartree
109	-	0	3.46561 Hartree
110	-	0	3.75981 Hartree
111	-	0	4.24728 Hartree
112	-	0	4.47647 Hartree
113	-	0	4.52764 Hartree
114	-	0	4.56142 Hartree
115	-	0	4.68107 Hartree
116	-	0	4.74740 Hartree
117	-	0	5.04905 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	0.10370
2	N	-0.56090
3	C	0.10370
4	C	-0.37324
5	C	0.27561
6	C	-0.37324
7	H	0.23113
8	N	-0.87992
9	H	0.40290
10	H	0.40290
11	H	0.23113
12	H	0.21812
13	H	0.21812

Natural Atomic Orbitals

Display Range		- / 117
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999204822	-11.125505788 Hartree
2	C1 Val(2S)	0.926945794	-0.151421693 Hartree
3	C1 Ryd(3S)	0.001730099	1.289798992 Hartree
4	C1 Ryd(4S)	0.000062591	4.265974750 Hartree
5	C1 Val(2p)	0.867519786	-0.030916521 Hartree
6	C1 Ryd(3p)	0.001543469	0.821753984 Hartree
7	C1 Val(2p)	1.035165440	0.016358573 Hartree
8	C1 Ryd(3p)	0.010443425	0.919320427 Hartree
9	C1 Val(2p)	1.038236496	0.005772280 Hartree
10	C1 Ryd(3p)	0.008918734	1.172011817 Hartree
11	C1 Ryd(3d)	0.001220446	2.258651987 Hartree
12	C1 Ryd(3d)	0.000823110	2.273653738 Hartree
13	C1 Ryd(3d)	0.001807216	2.839814006 Hartree
14	C1 Ryd(3d)	0.000817654	2.729724176 Hartree
15	C1 Ryd(3d)	0.001865547	2.710975479 Hartree
16	N2 Cor(1S)	1.999457593	-15.346499208 Hartree
17	N2 Val(2S)	1.380216228	-0.623011502 Hartree
18	N2 Ryd(3S)	0.000327414	2.143958292 Hartree
19	N2 Ryd(4S)	0.000005148	4.167645495 Hartree
20	N2 Val(2p)	1.239576406	-0.160136698 Hartree
21	N2 Ryd(3p)	0.000877178	1.113112742 Hartree
22	N2 Val(2p)	1.705672344	-0.315710974 Hartree
23	N2 Ryd(3p)	0.005927626	1.161514307 Hartree
24	N2 Val(2p)	1.209579157	-0.148606918 Hartree
25	N2 Ryd(3p)	0.004147246	1.432623433 Hartree
26	N2 Ryd(3d)	0.003853328	2.066363507 Hartree
27	N2 Ryd(3d)	0.000303312	2.087718892 Hartree
28	N2 Ryd(3d)	0.005733605	2.711356950 Hartree
29	N2 Ryd(3d)	0.003733015	2.269159390 Hartree
30	N2 Ryd(3d)	0.001491581	2.493905124 Hartree
31	C3 Cor(1S)	1.999204822	-11.125505788 Hartree
32	C3 Val(2S)	0.926945794	-0.151421693 Hartree
33	C3 Ryd(3S)	0.001730099	1.289798992 Hartree
34	C3 Ryd(4S)	0.000062591	4.265974750 Hartree
35	C3 Val(2p)	0.867519786	-0.030916521 Hartree
36	C3 Ryd(3p)	0.001543469	0.821753984 Hartree
37	C3 Val(2p)	1.035165440	0.016358573 Hartree
38	C3 Ryd(3p)	0.010443425	0.919320427 Hartree
39	C3 Val(2p)	1.038236496	0.005772280 Hartree
40	C3 Ryd(3p)	0.008918734	1.172011817 Hartree
41	C3 Ryd(3d)	0.001220446	2.258651987 Hartree
42	C3 Ryd(3d)	0.000823110	2.273653738 Hartree
43	C3 Ryd(3d)	0.001807216	2.839814006 Hartree
44	C3 Ryd(3d)	0.000817654	2.729724176 Hartree
45	C3 Ryd(3d)	0.001865547	2.710975479 Hartree
46	C4 Cor(1S)	1.998969583	-11.071935924 Hartree
47	C4 Val(2S)	0.960485672	-0.169742929 Hartree
48	C4 Ryd(3S)	0.000662963	1.439017779 Hartree
49	C4 Ryd(4S)	0.000021975	4.385688224 Hartree
50	C4 Val(2p)	1.131750245	-0.090096889 Hartree
51	C4 Ryd(3p)	0.001679654	0.852855485 Hartree
52	C4 Val(2p)	1.109232703	-0.041623663 Hartree
53	C4 Ryd(3p)	0.006103552	1.049727438 Hartree
54	C4 Val(2p)	1.155557777	-0.037376609 Hartree
55	C4 Ryd(3p)	0.004421399	1.269418655 Hartree
56	C4 Ryd(3d)	0.000534343	2.214550681 Hartree
57	C4 Ryd(3d)	0.000632573	2.141567206 Hartree
58	C4 Ryd(3d)	0.001314182	2.717392245 Hartree
59	C4 Ryd(3d)	0.000744958	2.715197601 Hartree
60	C4 Ryd(3d)	0.001128400	2.660853493 Hartree
61	C5 Cor(1S)	1.998958795	-11.142027621 Hartree
62	C5 Val(2S)	0.844415614	-0.109257671 Hartree
63	C5 Ryd(3S)	0.001277527	1.170010202 Hartree
64	C5 Ryd(4S)	0.000073597	4.445832412 Hartree
65	C5 Val(2p)	0.856628247	-0.030684749 Hartree
66	C5 Ryd(3p)	0.001444621	0.880000205 Hartree
67	C5 Val(2p)	0.904053349	0.019150532 Hartree
68	C5 Ryd(3p)	0.007633979	1.220165777 Hartree
69	C5 Val(2p)	1.096789832	-0.041006457 Hartree
70	C5 Ryd(3p)	0.005607259	1.118579208 Hartree
71	C5 Ryd(3d)	0.002405903	2.226728548 Hartree
72	C5 Ryd(3d)	0.000908815	2.202594058 Hartree
73	C5 Ryd(3d)	0.001428067	2.796642605 Hartree
74	C5 Ryd(3d)	0.001355469	2.645256493 Hartree
75	C5 Ryd(3d)	0.001404916	2.716127271 Hartree
76	C6 Cor(1S)	1.998969583	-11.071935924 Hartree
77	C6 Val(2S)	0.960485672	-0.169742929 Hartree
78	C6 Ryd(3S)	0.000662963	1.439017779 Hartree
79	C6 Ryd(4S)	0.000021975	4.385688224 Hartree
80	C6 Val(2p)	1.131750245	-0.090096889 Hartree
81	C6 Ryd(3p)	0.001679654	0.852855485 Hartree
82	C6 Val(2p)	1.109232703	-0.041623663 Hartree
83	C6 Ryd(3p)	0.006103552	1.049727438 Hartree
84	C6 Val(2p)	1.155557777	-0.037376609 Hartree
85	C6 Ryd(3p)	0.004421399	1.269418655 Hartree
86	C6 Ryd(3d)	0.000534343	2.214550681 Hartree
87	C6 Ryd(3d)	0.000632573	2.141567206 Hartree
88	C6 Ryd(3d)	0.001314182	2.717392245 Hartree
89	C6 Ryd(3d)	0.000744958	2.715197601 Hartree
90	C6 Ryd(3d)	0.001128400	2.660853493 Hartree
91	H7 Val(1S)	0.768249485	0.180210205 Hartree
92	H7 Ryd(2S)	0.000623757	0.722721333 Hartree
93	N8 Cor(1S)	1.999500686	-15.416208852 Hartree
94	N8 Val(2S)	1.364198373	-0.690996171 Hartree
95	N8 Ryd(3S)	0.000139284	1.730915175 Hartree
96	N8 Ryd(4S)	0.000015849	4.159377672 Hartree
97	N8 Val(2p)	1.792627046	-0.372789232 Hartree
98	N8 Ryd(3p)	0.004117779	1.010152407 Hartree
99	N8 Val(2p)	1.310815272	-0.235384458 Hartree
100	N8 Ryd(3p)	0.002519456	1.014596450 Hartree
101	N8 Val(2p)	1.397817110	-0.246687985 Hartree
102	N8 Ryd(3p)	0.002498457	1.258229544 Hartree
103	N8 Ryd(3d)	0.001172586	2.226144501 Hartree
104	N8 Ryd(3d)	0.001758895	2.413805614 Hartree
105	N8 Ryd(3d)	0.000585508	2.525229007 Hartree
106	N8 Ryd(3d)	0.001169442	2.630111356 Hartree
107	N8 Ryd(3d)	0.000979948	2.420371548 Hartree
108	H9 Val(1S)	0.596135432	0.261602936 Hartree
109	H9 Ryd(2S)	0.000963190	0.735012561 Hartree
110	H10 Val(1S)	0.596135432	0.261602936 Hartree
111	H10 Ryd(2S)	0.000963190	0.735012561 Hartree
112	H11 Val(1S)	0.768249485	0.180210205 Hartree
113	H11 Ryd(2S)	0.000623757	0.722721333 Hartree
114	H12 Val(1S)	0.781168158	0.187500076 Hartree
115	H12 Ryd(2S)	0.000713940	0.720399690 Hartree
116	H13 Val(1S)	0.781168158	0.187500076 Hartree
117	H13 Ryd(2S)	0.000713940	0.720399690 Hartree

Natural Hybrid Orbitals

Display Range		- / 117
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(N2) 1s(31.38%)p2.18(68.51%)d0.00(0.11%)	0.816763532	0.064400714 Hartree
2	BD(1)N2(C1) 2s(35.42%)p1.81(64.24%)d0.01(0.34%)	1.182341380	-0.283518822 Hartree
3	BD(1)C1(C6) 1s(38.18%)p1.62(61.72%)d0.00(0.10%)	0.975585700	-0.017622744 Hartree
4	BD(1)C6(C1) 6s(35.45%)p1.82(64.46%)d0.00(0.09%)	1.029261255	-0.049698882 Hartree
5	BD(2)C1(C6) 1s(0.00%)p1.00(99.89%)d0.00(0.11%)	0.868683996	-0.035500786 Hartree
6	BD(2)C6(C1) 6s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.133405030	-0.093688946 Hartree
7	BD(1)C1(H13) 1s(30.39%)p2.29(69.49%)d0.00(0.12%)	1.218687657	-0.135887598 Hartree
8	BD(1)H13(C1) 13s(100.00%)	0.781163530	0.189072779 Hartree
9	BD(1)N2(C3) 2s(35.42%)p1.81(64.24%)d0.01(0.34%)	1.182341683	-0.283518932 Hartree
10	BD(1)C3(N2) 3s(31.38%)p2.18(68.51%)d0.00(0.11%)	0.816763399	0.064400915 Hartree
11	BD(2)N2(C3) 2s(0.00%)p1.00(99.68%)d0.00(0.32%)	1.243434117	-0.163211795 Hartree
12	BD(2)C3(N2) 3s(0.00%)p1.00(99.88%)d0.00(0.12%)	0.868415043	-0.032703709 Hartree
13	BD(1)C3(C4) 3s(38.18%)p1.62(61.72%)d0.00(0.10%)	0.975585669	-0.017622838 Hartree
14	BD(1)C4(C3) 4s(35.45%)p1.82(64.46%)d0.00(0.09%)	1.029262496	-0.049697962 Hartree
15	BD(1)C3(H12) 3s(30.39%)p2.29(69.49%)d0.00(0.12%)	1.218688038	-0.135887961 Hartree
16	BD(1)H12(C3) 12s(100.00%)	0.781163530	0.189072779 Hartree
17	BD(1)C4(C5) 4s(34.24%)p1.92(65.67%)d0.00(0.09%)	0.978140975	-0.024021910 Hartree
18	BD(1)C5(C4) 5s(35.45%)p1.82(64.46%)d0.00(0.09%)	1.018358960	-0.057479551 Hartree
19	BD(2)C4(C5) 4s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.133377235	-0.093416342 Hartree
20	BD(2)C5(C4) 5s(0.02%)p99.99(99.88%)d5.50(0.10%)	0.857504737	-0.034621208 Hartree
21	BD(1)C4(H11) 4s(30.25%)p2.30(69.66%)d0.00(0.09%)	1.224385019	-0.145435429 Hartree
22	BD(1)H11(C4) 11s(100.00%)	0.768247966	0.181115941 Hartree
23	BD(1)C5(C6) 5s(35.45%)p1.82(64.46%)d0.00(0.09%)	1.018347940	-0.057458394 Hartree
24	BD(1)C6(C5) 6s(34.24%)p1.92(65.66%)d0.00(0.09%)	0.978134742	-0.024020201 Hartree
25	BD(1)C5(N8) 5s(28.87%)p2.46(70.93%)d0.01(0.20%)	0.813887225	0.004327297 Hartree
26	BD(1)N8(C5) 8s(36.33%)p1.75(63.57%)d0.00(0.09%)	1.194244596	-0.326870213 Hartree
27	BD(1)C6(H7) 6s(30.25%)p2.30(69.66%)d0.00(0.09%)	1.224393725	-0.145439052 Hartree
28	BD(1)H7(C6) 7s(100.00%)	0.768247966	0.181115941 Hartree
29	BD(1)N8(H9) 8s(25.75%)p2.88(74.14%)d0.00(0.11%)	1.398880162	-0.375141470 Hartree
30	BD(1)H9(N8) 9s(100.00%)	0.596132150	0.263379716 Hartree
31	BD(1)N8(H10) 8s(25.75%)p2.88(74.14%)d0.00(0.11%)	1.398880162	-0.375141470 Hartree
32	BD(1)H10(N8) 10s(100.00%)	0.596132150	0.263379716 Hartree
33	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999209425	-11.125877692 Hartree
34	CR(1)N2 s(100.00%)p0.00(0.00%)	1.999457055	-15.347489584 Hartree
35	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999209425	-11.125877691 Hartree
36	CR(1)C4 s(100.00%)p0.00(0.00%)	1.998972798	-11.072593372 Hartree
37	CR(1)C5 s(100.00%)	1.998955806	-11.142505444 Hartree
38	CR(1)C6 s(100.00%)p0.00(0.00%)	1.998972829	-11.072594543 Hartree
39	CR(1)N8 s(100.00%)p0.00(0.00%)	1.999502116	-15.416430210 Hartree
40	LP(1)N2 s(29.05%)p2.44(70.81%)d0.00(0.14%)	1.944334785	-0.509754253 Hartree
41	LP(1)N8 s(12.09%)p7.27(87.85%)d0.00(0.06%)	1.883228615	-0.455046465 Hartree
42	RY*(1)C1 s(2.53%)p35.50(89.70%)d3.08(7.77%)	0.007848078	1.123755872 Hartree
43	RY*(2)C1 s(1.69%)p56.36(95.45%)d1.69(2.86%)	0.005956420	1.145501982 Hartree
44	RY*(3)C1 s(0.01%)p1.00(4.27%)d22.42(95.72%)	0.001854606	2.349349362 Hartree
45	RY*(4)C1 s(30.77%)p0.33(10.16%)d1.92(59.07%)	0.000747839	2.144792905 Hartree
46	RY*(5)C1 s(0.01%)p1.00(88.16%)d0.13(11.83%)	0.000567170	0.962315918 Hartree
47	RY*(6)C1 s(61.47%)p0.01(0.46%)d0.62(38.07%)	0.000324439	1.903119335 Hartree
48	RY*(7)C1 s(29.99%)p0.07(2.09%)d2.26(67.92%)	0.000063961	3.413996062 Hartree
49	RY*(8)C1 s(72.43%)p0.04(2.57%)d0.35(25.01%)	0.000002707	3.479830591 Hartree
50	RY*(9)C1 s(1.13%)p0.01(0.02%)d87.76(98.86%)	0.000007697	2.672227848 Hartree
51	RY*(10)C1 s(0.03%)p99.99(7.53%)d99.99(92.45%)	0.000001401	2.051564439 Hartree
52	RY*(1)N2 s(0.44%)p99.99(99.28%)d0.64(0.28%)	0.005077491	1.159870461 Hartree
53	RY*(2)N2 s(0.00%)p1.00(98.64%)d0.01(1.36%)	0.002323567	1.384744845 Hartree
54	RY*(3)N2 s(0.04%)p99.99(97.98%)d56.00(1.99%)	0.000841927	1.112292628 Hartree
55	RY*(4)N2 s(0.00%)p1.00(0.22%)d99.99(99.78%)	0.000333784	2.085528677 Hartree
56	RY*(5)N2 s(0.00%)p1.00(1.82%)d53.99(98.18%)	0.000265651	2.747930771 Hartree
57	RY*(6)N2 s(78.20%)p0.01(0.54%)d0.27(21.26%)	0.000074886	1.911992074 Hartree
58	RY*(7)N2 s(7.37%)p0.05(0.35%)d12.53(92.28%)	0.000053460	2.519293739 Hartree
59	RY*(8)N2 s(19.34%)p0.00(0.08%)d4.17(80.58%)	0.000020356	2.487817046 Hartree
60	RY*(9)N2 s(94.74%)p0.00(0.02%)d0.06(5.24%)	0.000000986	4.158609843 Hartree
61	RY*(10)N2 s(0.00%)p1.00(2.08%)d47.03(97.92%)	0.000000051	2.072806132 Hartree
62	RY*(1)C3 s(2.53%)p35.50(89.70%)d3.08(7.77%)	0.007848075	1.123748632 Hartree
63	RY*(2)C3 s(1.69%)p56.36(95.45%)d1.69(2.86%)	0.005956265	1.145505703 Hartree
64	RY*(3)C3 s(0.01%)p1.00(8.17%)d11.23(91.82%)	0.002146861	2.287707707 Hartree
65	RY*(4)C3 s(30.77%)p0.33(10.14%)d1.92(59.09%)	0.000747826	2.145092016 Hartree
66	RY*(5)C3 s(0.02%)p99.99(84.26%)d99.99(15.73%)	0.000543839	1.021245909 Hartree
67	RY*(6)C3 s(61.46%)p0.01(0.47%)d0.62(38.07%)	0.000324422	1.902926705 Hartree
68	RY*(7)C3 s(29.99%)p0.07(2.09%)d2.26(67.92%)	0.000063962	3.413998262 Hartree
69	RY*(8)C3 s(72.43%)p0.04(2.57%)d0.35(25.01%)	0.000002707	3.479825258 Hartree
70	RY*(9)C3 s(1.13%)p0.01(0.02%)d87.75(98.86%)	0.000007697	2.672244478 Hartree
71	RY*(10)C3 s(0.03%)p99.99(7.54%)d99.99(92.43%)	0.000001401	2.051362821 Hartree
72	RY*(1)C4 s(0.01%)p1.00(96.70%)d0.03(3.29%)	0.004816011	1.389093381 Hartree
73	RY*(2)C4 s(0.13%)p99.99(98.46%)d10.94(1.41%)	0.002633808	1.015217550 Hartree
74	RY*(3)C4 s(0.30%)p99.99(86.44%)d44.12(13.26%)	0.000779416	1.025585191 Hartree
75	RY*(4)C4 s(2.65%)p4.32(11.44%)d32.46(85.91%)	0.000433370	2.065307270 Hartree
76	RY*(5)C4 s(95.58%)p0.00(0.21%)d0.04(4.22%)	0.000279006	1.300711605 Hartree
77	RY*(6)C4 s(1.01%)p1.11(1.12%)d96.94(97.87%)	0.000079767	2.696973529 Hartree
78	RY*(7)C4 s(17.23%)p0.18(3.13%)d4.62(79.64%)	0.000040792	2.909221873 Hartree
79	RY*(8)C4 s(82.03%)p0.01(0.53%)d0.21(17.44%)	0.000009455	4.221323618 Hartree
80	RY*(9)C4 s(0.92%)p0.02(0.02%)d99.99(99.06%)	0.000011568	2.695634344 Hartree
81	RY*(10)C4 s(0.21%)p10.74(2.25%)d99.99(97.55%)	0.000018263	2.101589444 Hartree
82	RY*(1)C5 s(3.00%)p30.70(92.20%)d1.60(4.80%)	0.006235701	1.364140193 Hartree
83	RY*(2)C5 s(0.00%)p1.00(96.78%)d0.03(3.22%)	0.005610957	1.175827546 Hartree
84	RY*(3)C5 s(3.69%)p2.56(9.46%)d23.51(86.85%)	0.002683958	2.059139857 Hartree
85	RY*(4)C5 s(0.06%)p24.72(1.52%)d99.99(98.42%)	0.001144046	2.184404183 Hartree
86	RY*(5)C5 s(35.72%)p1.23(43.84%)d0.57(20.44%)	0.000930790	1.423829486 Hartree
87	RY*(6)C5 s(0.00%)p1.00(3.31%)d29.21(96.69%)	0.000354938	2.728719253 Hartree
88	RY*(7)C5 s(41.33%)p1.08(44.70%)d0.34(13.97%)	0.000225310	1.129740444 Hartree
89	RY*(8)C5 s(18.09%)p0.33(6.05%)d4.19(75.86%)	0.000096480	2.499707766 Hartree
90	RY*(9)C5 s(95.13%)p0.02(2.34%)d0.03(2.53%)	0.000042095	4.112235577 Hartree
91	RY*(10)C5 s(3.17%)p0.03(0.09%)d30.56(96.75%)	0.000007046	2.728103809 Hartree
92	RY*(1)C6 s(0.01%)p1.00(96.70%)d0.03(3.29%)	0.004814136	1.388939777 Hartree
93	RY*(2)C6 s(0.13%)p99.99(98.46%)d10.94(1.41%)	0.002633959	1.015418887 Hartree
94	RY*(3)C6 s(0.20%)p99.99(93.60%)d31.73(6.21%)	0.000730158	0.926705070 Hartree
95	RY*(4)C6 s(2.71%)p1.56(4.22%)d34.41(93.08%)	0.000455480	2.165295925 Hartree
96	RY*(5)C6 s(95.63%)p0.00(0.21%)d0.04(4.16%)	0.000278893	1.300427562 Hartree
97	RY*(6)C6 s(1.01%)p1.11(1.12%)d97.10(97.87%)	0.000079759	2.697031057 Hartree
98	RY*(7)C6 s(17.23%)p0.18(3.13%)d4.62(79.65%)	0.000040793	2.909115413 Hartree
99	RY*(8)C6 s(81.15%)p0.01(0.53%)d0.23(18.32%)	0.000009559	4.190125234 Hartree
100	RY*(9)C6 s(1.80%)p0.01(0.02%)d54.59(98.18%)	0.000011465	2.726931184 Hartree
101	RY*(10)C6 s(0.20%)p11.43(2.31%)d99.99(97.49%)	0.000018197	2.100944303 Hartree
102	RY*(1)H7 s(100.00%)	0.000625276	0.721815598 Hartree
103	RY*(1)N8 s(0.00%)p1.00(94.19%)d0.06(5.81%)	0.002500990	1.357751475 Hartree
104	RY*(2)N8 s(2.24%)p41.01(91.80%)d2.66(5.97%)	0.002403979	1.052837676 Hartree
105	RY*(3)N8 s(24.40%)p2.82(68.78%)d0.28(6.82%)	0.000187043	1.372385021 Hartree
106	RY*(4)N8 s(63.39%)p0.46(29.27%)d0.12(7.35%)	0.000050662	1.654782294 Hartree
107	RY*(5)N8 s(0.00%)p1.00(0.19%)d99.99(99.81%)	0.000011576	2.394986875 Hartree
108	RY*(6)N8 s(0.12%)p69.35(8.30%)d99.99(91.58%)	0.000003094	2.127279285 Hartree
109	RY*(7)N8 s(98.84%)p0.01(1.01%)d0.00(0.15%)	0.000000452	4.065810786 Hartree
110	RY*(8)N8 s(0.00%)p1.00(5.77%)d16.32(94.23%)	0.000008118	2.438896728 Hartree
111	RY*(9)N8 s(0.19%)p1.82(0.35%)d99.99(99.46%)	0.000009569	2.633144613 Hartree
112	RY*(10)N8 s(10.91%)p0.06(0.64%)d8.11(88.45%)	0.000004558	2.277621654 Hartree
113	RY*(1)H9 s(100.00%)	0.000966471	0.733235781 Hartree
114	RY*(1)H10 s(100.00%)	0.000966471	0.733235781 Hartree
115	RY*(1)H11 s(100.00%)	0.000625276	0.721815598 Hartree
116	RY*(1)H12 s(100.00%)	0.000718568	0.718826988 Hartree
117	RY*(1)H13 s(100.00%)	0.000718568	0.718826988 Hartree

Natural Bond Orbitals

Display Range		- / 117
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-N2	1, 2	1.986971451	-1.046390738 Hartree
2	BD(1)C1-C6	3, 4	1.984823081	-0.930239756 Hartree
3	BD(2)C1-C6	5, 6	1.697537816	-0.314840377 Hartree
4	BD(1)C1-H13	7, 8	1.984366816	-0.703951784 Hartree
5	BD(1)N2-C3	9, 10	1.986971551	-1.046390968 Hartree
6	BD(2)N2-C3	11, 12	1.723188786	-0.357155620 Hartree
7	BD(1)C3-C4	13, 14	1.984822658	-0.930236261 Hartree
8	BD(1)C3-H12	15, 16	1.984367167	-0.703952051 Hartree
9	BD(1)C4-C5	17, 18	1.976162747	-0.924754793 Hartree
10	BD(2)C4-C5	19, 20	1.622712142	-0.303186289 Hartree
11	BD(1)C4-H11	21, 22	1.982502937	-0.703581210 Hartree
12	BD(1)C5-C6	23, 24	1.976157152	-0.924747089 Hartree
13	BD(1)C5-N8	25, 26	1.993244504	-1.044619088 Hartree
14	BD(1)C6-H7	27, 28	1.982510986	-0.703581950 Hartree
15	BD(1)N8-H9	29, 30	1.989660462	-0.847668948 Hartree
16	BD(1)N8-H10	31, 32	1.989660463	-0.847668949 Hartree
17	CR(1)C1	33	1.999209425	-11.125877692 Hartree
18	CR(1)N2	34	1.999457055	-15.347489584 Hartree
19	CR(1)C3	35	1.999209425	-11.125877691 Hartree
20	CR(1)C4	36	1.998972798	-11.072593372 Hartree
21	CR(1)C5	37	1.998955806	-11.142505444 Hartree
22	CR(1)C6	38	1.998972829	-11.072594543 Hartree
23	CR(1)N8	39	1.999502116	-15.416430210 Hartree
24	LP(1)N2	40	1.944334785	-0.509754253 Hartree
25	LP(1)N8	41	1.883228615	-0.455046465 Hartree
26	RY*(1)C1	42	0.007848078	1.123755872 Hartree
27	RY*(2)C1	43	0.005956420	1.145501982 Hartree
28	RY*(3)C1	44	0.001854606	2.349349362 Hartree
29	RY*(4)C1	45	0.000747839	2.144792905 Hartree
30	RY*(5)C1	46	0.000567170	0.962315918 Hartree
31	RY*(6)C1	47	0.000324439	1.903119335 Hartree
32	RY*(7)C1	48	0.000063961	3.413996062 Hartree
33	RY*(8)C1	49	0.000002707	3.479830591 Hartree
34	RY*(9)C1	50	0.000007697	2.672227848 Hartree
35	RY*(10)C1	51	0.000001401	2.051564439 Hartree
36	RY*(1)N2	52	0.005077491	1.159870461 Hartree
37	RY*(2)N2	53	0.002323567	1.384744845 Hartree
38	RY*(3)N2	54	0.000841927	1.112292628 Hartree
39	RY*(4)N2	55	0.000333784	2.085528677 Hartree
40	RY*(5)N2	56	0.000265651	2.747930771 Hartree
41	RY*(6)N2	57	0.000074886	1.911992074 Hartree
42	RY*(7)N2	58	0.000053460	2.519293739 Hartree
43	RY*(8)N2	59	0.000020356	2.487817046 Hartree
44	RY*(9)N2	60	0.000000986	4.158609843 Hartree
45	RY*(10)N2	61	0.000000051	2.072806132 Hartree
46	RY*(1)C3	62	0.007848075	1.123748632 Hartree
47	RY*(2)C3	63	0.005956265	1.145505703 Hartree
48	RY*(3)C3	64	0.002146861	2.287707707 Hartree
49	RY*(4)C3	65	0.000747826	2.145092016 Hartree
50	RY*(5)C3	66	0.000543839	1.021245909 Hartree
51	RY*(6)C3	67	0.000324422	1.902926705 Hartree
52	RY*(7)C3	68	0.000063962	3.413998262 Hartree
53	RY*(8)C3	69	0.000002707	3.479825258 Hartree
54	RY*(9)C3	70	0.000007697	2.672244478 Hartree
55	RY*(10)C3	71	0.000001401	2.051362821 Hartree
56	RY*(1)C4	72	0.004816011	1.389093381 Hartree
57	RY*(2)C4	73	0.002633808	1.015217550 Hartree
58	RY*(3)C4	74	0.000779416	1.025585191 Hartree
59	RY*(4)C4	75	0.000433370	2.065307270 Hartree
60	RY*(5)C4	76	0.000279006	1.300711605 Hartree
61	RY*(6)C4	77	0.000079767	2.696973529 Hartree
62	RY*(7)C4	78	0.000040792	2.909221873 Hartree
63	RY*(8)C4	79	0.000009455	4.221323618 Hartree
64	RY*(9)C4	80	0.000011568	2.695634344 Hartree
65	RY*(10)C4	81	0.000018263	2.101589444 Hartree
66	RY*(1)C5	82	0.006235701	1.364140193 Hartree
67	RY*(2)C5	83	0.005610957	1.175827546 Hartree
68	RY*(3)C5	84	0.002683958	2.059139857 Hartree
69	RY*(4)C5	85	0.001144046	2.184404183 Hartree
70	RY*(5)C5	86	0.000930790	1.423829486 Hartree
71	RY*(6)C5	87	0.000354938	2.728719253 Hartree
72	RY*(7)C5	88	0.000225310	1.129740444 Hartree
73	RY*(8)C5	89	0.000096480	2.499707766 Hartree
74	RY*(9)C5	90	0.000042095	4.112235577 Hartree
75	RY*(10)C5	91	0.000007046	2.728103809 Hartree
76	RY*(1)C6	92	0.004814136	1.388939777 Hartree
77	RY*(2)C6	93	0.002633959	1.015418887 Hartree
78	RY*(3)C6	94	0.000730158	0.926705070 Hartree
79	RY*(4)C6	95	0.000455480	2.165295925 Hartree
80	RY*(5)C6	96	0.000278893	1.300427562 Hartree
81	RY*(6)C6	97	0.000079759	2.697031057 Hartree
82	RY*(7)C6	98	0.000040793	2.909115413 Hartree
83	RY*(8)C6	99	0.000009559	4.190125234 Hartree
84	RY*(9)C6	100	0.000011465	2.726931184 Hartree
85	RY*(10)C6	101	0.000018197	2.100944303 Hartree
86	RY*(1)H7	102	0.000625276	0.721815598 Hartree
87	RY*(1)N8	103	0.002500990	1.357751475 Hartree
88	RY*(2)N8	104	0.002403979	1.052837676 Hartree
89	RY*(3)N8	105	0.000187043	1.372385021 Hartree
90	RY*(4)N8	106	0.000050662	1.654782294 Hartree
91	RY*(5)N8	107	0.000011576	2.394986875 Hartree
92	RY*(6)N8	108	0.000003094	2.127279285 Hartree
93	RY*(7)N8	109	0.000000452	4.065810786 Hartree
94	RY*(8)N8	110	0.000008118	2.438896728 Hartree
95	RY*(9)N8	111	0.000009569	2.633144613 Hartree
96	RY*(10)N8	112	0.000004558	2.277621654 Hartree
97	RY*(1)H9	113	0.000966471	0.733235781 Hartree
98	RY*(1)H10	114	0.000966471	0.733235781 Hartree
99	RY*(1)H11	115	0.000625276	0.721815598 Hartree
100	RY*(1)H12	116	0.000718568	0.718826988 Hartree
101	RY*(1)H13	117	0.000718568	0.718826988 Hartree
102	BD*(1)C1-N2		0.012133460	0.827272631 Hartree
103	BD*(1)C1-C6		0.020023872	0.862918131 Hartree
104	BD*(2)C1-C6		0.304551209	0.185650645 Hartree
105	BD*(1)C1-H13		0.015484371	0.757136965 Hartree
106	BD*(1)N2-C3		0.012133530	0.827272952 Hartree
107	BD*(2)N2-C3		0.388660375	0.161240115 Hartree
108	BD*(1)C3-C4		0.020025506	0.862915461 Hartree
109	BD*(1)C3-H12		0.015484401	0.757136869 Hartree
110	BD*(1)C4-C5		0.020337188	0.843253333 Hartree
111	BD*(2)C4-C5		0.368169830	0.175148739 Hartree
112	BD*(1)C4-H11		0.010130047	0.739261722 Hartree
113	BD*(1)C5-C6		0.020325529	0.843268494 Hartree
114	BD*(1)C5-N8		0.014887316	0.722076172 Hartree
115	BD*(1)C6-H7		0.010130704	0.739258838 Hartree
116	BD*(1)N8-H9		0.005351850	0.735907194 Hartree
117	BD*(1)N8-H10		0.005351850	0.735907194 Hartree

Quote