WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C6H9N
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-288.776696698 Hartree
Dipole Moment	1.9574 Debye
Server	batch (390314)
CPU time	24.1 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	4.9711971	0.16582128627
b	2.4347878	0.08121577895
c	1.7015652	0.05675810564

Atom	Symbol	Charge
1	C	-0.323065
2	C	0.298862
3	C	-0.197444
4	C	-0.107249
5	C	-0.144179
6	C	-0.296832
7	H	0.142573
8	H	0.135748
9	H	0.116153
10	H	0.114337
11	H	0.100033
12	N	-0.763093
13	H	0.316491
14	H	0.318791
15	H	0.126360
16	H	0.162513

Display Range		- / 123
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-14.34018 Hartree
2	-	2	-10.21632 Hartree
3	-	2	-10.18620 Hartree
4	-	2	-10.17955 Hartree
5	-	2	-10.16874 Hartree
6	-	2	-10.16209 Hartree
7	-	2	-10.15786 Hartree
8	-	2	-0.91137 Hartree
9	-	2	-0.81175 Hartree
10	-	2	-0.73037 Hartree
11	-	2	-0.71101 Hartree
12	-	2	-0.61492 Hartree
13	-	2	-0.57585 Hartree
14	-	2	-0.50988 Hartree
15	-	2	-0.50203 Hartree
16	-	2	-0.47757 Hartree
17	-	2	-0.44266 Hartree
18	-	2	-0.41605 Hartree
19	-	2	-0.40069 Hartree
20	-	2	-0.37976 Hartree
21	-	2	-0.36548 Hartree
22	-	2	-0.32859 Hartree
23	-	2	-0.32312 Hartree
24	-	2	-0.31330 Hartree
25	-	2	-0.26565 Hartree
26	-	2	-0.17169 Hartree
27	-	0	0.00357 Hartree
28	-	0	0.08000 Hartree
29	-	0	0.09595 Hartree
30	-	0	0.11285 Hartree
31	-	0	0.12423 Hartree
32	-	0	0.15070 Hartree
33	-	0	0.16249 Hartree
34	-	0	0.16623 Hartree
35	-	0	0.19039 Hartree
36	-	0	0.19585 Hartree
37	-	0	0.21603 Hartree
38	-	0	0.24756 Hartree
39	-	0	0.24957 Hartree
40	-	0	0.26489 Hartree
41	-	0	0.33203 Hartree
42	-	0	0.37051 Hartree
43	-	0	0.41621 Hartree
44	-	0	0.47095 Hartree
45	-	0	0.52294 Hartree
46	-	0	0.54310 Hartree
47	-	0	0.55956 Hartree
48	-	0	0.58077 Hartree
49	-	0	0.59091 Hartree
50	-	0	0.61107 Hartree
51	-	0	0.61133 Hartree
52	-	0	0.63973 Hartree
53	-	0	0.64359 Hartree
54	-	0	0.64751 Hartree
55	-	0	0.66987 Hartree
56	-	0	0.70837 Hartree
57	-	0	0.71627 Hartree
58	-	0	0.75761 Hartree
59	-	0	0.77350 Hartree
60	-	0	0.81375 Hartree
61	-	0	0.83554 Hartree
62	-	0	0.84465 Hartree
63	-	0	0.86272 Hartree
64	-	0	0.87263 Hartree
65	-	0	0.89466 Hartree
66	-	0	0.89972 Hartree
67	-	0	0.91765 Hartree
68	-	0	0.93278 Hartree
69	-	0	0.94193 Hartree
70	-	0	0.96070 Hartree
71	-	0	0.99167 Hartree
72	-	0	1.02832 Hartree
73	-	0	1.07288 Hartree
74	-	0	1.08767 Hartree
75	-	0	1.13160 Hartree
76	-	0	1.18728 Hartree
77	-	0	1.24846 Hartree
78	-	0	1.32986 Hartree
79	-	0	1.34812 Hartree
80	-	0	1.40473 Hartree
81	-	0	1.43740 Hartree
82	-	0	1.46825 Hartree
83	-	0	1.52782 Hartree
84	-	0	1.57515 Hartree
85	-	0	1.66857 Hartree
86	-	0	1.70361 Hartree
87	-	0	1.75500 Hartree
88	-	0	1.83082 Hartree
89	-	0	1.85262 Hartree
90	-	0	1.86427 Hartree
91	-	0	1.89414 Hartree
92	-	0	1.94448 Hartree
93	-	0	1.95162 Hartree
94	-	0	1.99265 Hartree
95	-	0	2.03324 Hartree
96	-	0	2.05932 Hartree
97	-	0	2.06127 Hartree
98	-	0	2.12544 Hartree
99	-	0	2.20186 Hartree
100	-	0	2.21099 Hartree
101	-	0	2.24457 Hartree
102	-	0	2.30520 Hartree
103	-	0	2.35419 Hartree
104	-	0	2.37846 Hartree
105	-	0	2.42503 Hartree
106	-	0	2.44625 Hartree
107	-	0	2.52011 Hartree
108	-	0	2.55488 Hartree
109	-	0	2.57996 Hartree
110	-	0	2.61233 Hartree
111	-	0	2.68261 Hartree
112	-	0	2.70489 Hartree
113	-	0	2.78534 Hartree
114	-	0	2.85048 Hartree
115	-	0	3.02484 Hartree
116	-	0	3.20852 Hartree
117	-	0	3.82688 Hartree
118	-	0	4.11572 Hartree
119	-	0	4.18194 Hartree
120	-	0	4.19526 Hartree
121	-	0	4.39711 Hartree
122	-	0	4.41635 Hartree
123	-	0	4.62662 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.48678
2	C	0.21108
3	C	-0.35705
4	C	-0.24144
5	C	-0.24440
6	C	-0.48374
7	H	0.23619
8	H	0.24421
9	H	0.22661
10	H	0.23141
11	H	0.22480
12	N	-0.83737
13	H	0.39474
14	H	0.39653
15	H	0.23511
16	H	0.25009

Display Range		- / 123
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994225	-10.186162112 Hartree
2	C1 Val(2s)	1.042491930	-0.157035859 Hartree
3	C1 Ryd(3s)	0.000532269	1.428965511 Hartree
4	C1 Ryd(4s)	0.000036580	4.320390940 Hartree
5	C1 Val(2p)	1.079499134	-0.051999462 Hartree
6	C1 Ryd(3p)	0.003272145	0.708249037 Hartree
7	C1 Val(2p)	1.128375838	-0.059572117 Hartree
8	C1 Ryd(3p)	0.001982494	0.664255592 Hartree
9	C1 Val(2p)	1.224727516	-0.078859296 Hartree
10	C1 Ryd(3p)	0.001714703	0.789691666 Hartree
11	C1 Ryd(3d)	0.001056498	2.176667608 Hartree
12	C1 Ryd(3d)	0.000526967	2.014215824 Hartree
13	C1 Ryd(3d)	0.000570900	1.977861615 Hartree
14	C1 Ryd(3d)	0.000540633	2.186838343 Hartree
15	C1 Ryd(3d)	0.001458164	2.201043465 Hartree
16	C2 Cor(1s)	1.999996720	-10.216284359 Hartree
17	C2 Val(2s)	0.852493531	-0.054823322 Hartree
18	C2 Ryd(3s)	0.001628819	0.984085226 Hartree
19	C2 Ryd(4s)	0.000104974	4.224235586 Hartree
20	C2 Val(2p)	0.883794060	0.027137451 Hartree
21	C2 Ryd(3p)	0.004692161	0.937558403 Hartree
22	C2 Val(2p)	1.073962256	0.002219532 Hartree
23	C2 Ryd(3p)	0.003385889	0.892453966 Hartree
24	C2 Val(2p)	0.961415854	-0.085013320 Hartree
25	C2 Ryd(3p)	0.002480987	0.688316203 Hartree
26	C2 Ryd(3d)	0.000907721	2.436756331 Hartree
27	C2 Ryd(3d)	0.001452182	1.995439434 Hartree
28	C2 Ryd(3d)	0.000785787	1.992664040 Hartree
29	C2 Ryd(3d)	0.001233593	2.430059513 Hartree
30	C2 Ryd(3d)	0.000581455	2.255910234 Hartree
31	C3 Cor(1s)	1.999996428	-10.157834368 Hartree
32	C3 Val(2s)	0.955278008	-0.062907760 Hartree
33	C3 Ryd(3s)	0.000578031	1.182340987 Hartree
34	C3 Ryd(4s)	0.000053731	4.111658556 Hartree
35	C3 Val(2p)	1.082697141	0.009568844 Hartree
36	C3 Ryd(3p)	0.003754398	0.856909860 Hartree
37	C3 Val(2p)	1.161042459	-0.007554366 Hartree
38	C3 Ryd(3p)	0.003893472	1.014419623 Hartree
39	C3 Val(2p)	1.144906301	-0.081556968 Hartree
40	C3 Ryd(3p)	0.001425950	0.656359861 Hartree
41	C3 Ryd(3d)	0.000992096	2.383600942 Hartree
42	C3 Ryd(3d)	0.000462925	1.939305585 Hartree
43	C3 Ryd(3d)	0.000531652	1.911309996 Hartree
44	C3 Ryd(3d)	0.000689663	2.386964149 Hartree
45	C3 Ryd(3d)	0.000750187	2.242852907 Hartree
46	C4 Cor(1s)	1.999996407	-10.168685116 Hartree
47	C4 Val(2s)	0.966565186	-0.067940273 Hartree
48	C4 Ryd(3s)	0.000568211	1.203510016 Hartree
49	C4 Ryd(4s)	0.000045116	4.073403487 Hartree
50	C4 Val(2p)	1.069259136	0.018597988 Hartree
51	C4 Ryd(3p)	0.003988053	0.812001530 Hartree
52	C4 Val(2p)	1.181272912	-0.008806908 Hartree
53	C4 Ryd(3p)	0.004862968	1.024628864 Hartree
54	C4 Val(2p)	1.010314910	-0.075700373 Hartree
55	C4 Ryd(3p)	0.000782438	0.654272733 Hartree
56	C4 Ryd(3d)	0.000935684	2.383785116 Hartree
57	C4 Ryd(3d)	0.000689514	1.946484886 Hartree
58	C4 Ryd(3d)	0.000535583	1.898382918 Hartree
59	C4 Ryd(3d)	0.000891741	2.374622587 Hartree
60	C4 Ryd(3d)	0.000727358	2.226246661 Hartree
61	C5 Cor(1s)	1.999996442	-10.162086195 Hartree
62	C5 Val(2s)	0.969328467	-0.078203953 Hartree
63	C5 Ryd(3s)	0.000697465	1.058971654 Hartree
64	C5 Ryd(4s)	0.000059500	4.227897714 Hartree
65	C5 Val(2p)	1.177811879	-0.010611417 Hartree
66	C5 Ryd(3p)	0.003754587	1.053853640 Hartree
67	C5 Val(2p)	1.031110252	0.025558999 Hartree
68	C5 Ryd(3p)	0.003762404	0.699118394 Hartree
69	C5 Val(2p)	1.051421721	-0.076142031 Hartree
70	C5 Ryd(3p)	0.002977905	0.651408508 Hartree
71	C5 Ryd(3d)	0.000789650	2.358222165 Hartree
72	C5 Ryd(3d)	0.000286633	1.878658888 Hartree
73	C5 Ryd(3d)	0.000585098	2.018078692 Hartree
74	C5 Ryd(3d)	0.001085226	2.326592869 Hartree
75	C5 Ryd(3d)	0.000733573	2.190290011 Hartree
76	C6 Cor(1s)	1.999994181	-10.179508142 Hartree
77	C6 Val(2s)	1.042621824	-0.150360655 Hartree
78	C6 Ryd(3s)	0.000485384	1.392692415 Hartree
79	C6 Ryd(4s)	0.000035618	4.340428899 Hartree
80	C6 Val(2p)	1.067018042	-0.042385334 Hartree
81	C6 Ryd(3p)	0.002799070	0.705870920 Hartree
82	C6 Val(2p)	1.148675624	-0.050868648 Hartree
83	C6 Ryd(3p)	0.002300807	0.676094469 Hartree
84	C6 Val(2p)	1.213850415	-0.069579646 Hartree
85	C6 Ryd(3p)	0.001795895	0.781068602 Hartree
86	C6 Ryd(3d)	0.000953198	2.163089813 Hartree
87	C6 Ryd(3d)	0.000479329	2.023803299 Hartree
88	C6 Ryd(3d)	0.000664452	1.994592807 Hartree
89	C6 Ryd(3d)	0.000617528	2.175782394 Hartree
90	C6 Ryd(3d)	0.001446345	2.206786230 Hartree
91	H7 Val(1s)	0.761517372	0.103332825 Hartree
92	H7 Ryd(2s)	0.002291705	0.677276668 Hartree
93	H8 Val(1s)	0.754610070	0.113531145 Hartree
94	H8 Ryd(2s)	0.001178818	0.656869356 Hartree
95	H9 Val(1s)	0.772565544	0.125423642 Hartree
96	H9 Ryd(2s)	0.000827515	0.606381095 Hartree
97	H10 Val(1s)	0.767575007	0.123291818 Hartree
98	H10 Ryd(2s)	0.001017683	0.600745214 Hartree
99	H11 Val(1s)	0.774048702	0.111731545 Hartree
100	H11 Ryd(2s)	0.001151841	0.608358228 Hartree
101	N12 Cor(1s)	1.999999150	-14.340142746 Hartree
102	N12 Val(2s)	1.362480851	-0.443815793 Hartree
103	N12 Ryd(3s)	0.000232498	1.568887081 Hartree
104	N12 Ryd(4s)	0.000021310	3.676138081 Hartree
105	N12 Val(2p)	1.326411416	-0.182097144 Hartree
106	N12 Ryd(3p)	0.002192221	0.797074657 Hartree
107	N12 Val(2p)	1.395659121	-0.199952786 Hartree
108	N12 Ryd(3p)	0.001953432	1.060973434 Hartree
109	N12 Val(2p)	1.738725199	-0.232748144 Hartree
110	N12 Ryd(3p)	0.003607708	0.782716617 Hartree
111	N12 Ryd(3d)	0.000574751	2.165766448 Hartree
112	N12 Ryd(3d)	0.001194595	1.916164834 Hartree
113	N12 Ryd(3d)	0.001866577	2.050753990 Hartree
114	N12 Ryd(3d)	0.001085076	2.302388819 Hartree
115	N12 Ryd(3d)	0.001363761	2.012713073 Hartree
116	H13 Val(1s)	0.603574127	0.139544023 Hartree
117	H13 Ryd(2s)	0.001680882	0.617521075 Hartree
118	H14 Val(1s)	0.601810489	0.144889484 Hartree
119	H14 Ryd(2s)	0.001654834	0.607944272 Hartree
120	H15 Val(1s)	0.763510605	0.093533347 Hartree
121	H15 Ryd(2s)	0.001382450	0.667088050 Hartree
122	H16 Val(1s)	0.747366328	0.106853748 Hartree
123	H16 Ryd(2s)	0.002546202	0.673102275 Hartree

Display Range		- / 123
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994225	-10.186162112 Hartree
2	CR(1)C2 s(100.00%)	1.999996720	-10.216284359 Hartree
3	CR(1)C3 s(100.00%)	1.999996428	-10.157834368 Hartree
4	CR(1)C4 s(100.00%)	1.999996407	-10.168685116 Hartree
5	CR(1)C5 s(100.00%)	1.999996442	-10.162086195 Hartree
6	CR(1)C6 s(100.00%)	1.999994181	-10.179508142 Hartree
7	CR(1)N12 s(100.00%)	1.999999150	-14.340142746 Hartree
8	LP(1)N12 s(12.91%)p6.74(87.02%)d0.01(0.07%)	1.834937826	-0.272135558 Hartree
9	BD(1)C1(C2) 1s(27.00%)p2.70(72.94%)d0.00(0.06%)	1.001829838	-0.053228724 Hartree
10	BD(1)C2(C1) 2s(31.48%)p2.17(68.47%)d0.00(0.05%)	0.997945557	-0.047109957 Hartree
11	BD(1)C1(C6) 1s(27.68%)p2.61(72.28%)d0.00(0.05%)	1.009236036	-0.058267524 Hartree
12	BD(1)C6(C1) 6s(26.87%)p2.72(73.08%)d0.00(0.05%)	0.983594977	-0.049776561 Hartree
13	BD(1)C1(H15) 1s(22.93%)p3.36(76.99%)d0.00(0.09%)	1.227152478	-0.109513235 Hartree
14	BD(1)H15(C1) 15s(100.00%)	0.763507896	0.094623612 Hartree
15	BD(1)C1(H16) 1s(22.38%)p3.46(77.54%)d0.00(0.08%)	1.241269329	-0.110207520 Hartree
16	BD(1)H16(C1) 16s(100.00%)	0.747346978	0.109825759 Hartree
17	BD(1)C2(C3) 2s(39.23%)p1.55(60.72%)d0.00(0.05%)	1.015964742	0.024427837 Hartree
18	BD(1)C3(C2) 3s(36.88%)p1.71(63.05%)d0.00(0.07%)	0.985344320	0.045648147 Hartree
19	BD(2)C2(C3) 2s(0.10%)p99.99(99.82%)d0.79(0.08%)	0.960953912	-0.086574827 Hartree
20	BD(2)C3(C2) 3s(0.21%)p99.99(99.74%)d0.25(0.05%)	1.143461068	-0.082248747 Hartree
21	BD(1)C2(N12) 2s(29.04%)p2.44(70.86%)d0.00(0.10%)	0.801734972	0.007894432 Hartree
22	BD(1)N12(C2) 12s(37.24%)p1.68(62.67%)d0.00(0.10%)	1.209150372	-0.230239688 Hartree
23	BD(1)C3(C4) 3s(33.87%)p1.95(66.07%)d0.00(0.06%)	1.001776853	0.000042982 Hartree
24	BD(1)C4(C3) 4s(33.10%)p2.02(66.84%)d0.00(0.06%)	0.989451783	0.001399714 Hartree
25	BD(1)C3(H11) 3s(28.98%)p2.45(70.95%)d0.00(0.07%)	1.218532850	-0.088959228 Hartree
26	BD(1)H11(C3) 11s(100.00%)	0.774046266	0.112694736 Hartree
27	BD(1)C4(C5) 4s(38.10%)p1.62(61.83%)d0.00(0.07%)	1.008118109	0.047454583 Hartree
28	BD(1)C5(C4) 5s(38.04%)p1.63(61.89%)d0.00(0.07%)	0.988417488	0.059384900 Hartree
29	BD(2)C4(C5) 4s(0.16%)p99.99(99.77%)d0.39(0.06%)	1.008786566	-0.077293662 Hartree
30	BD(2)C5(C4) 5s(0.08%)p99.99(99.86%)d0.80(0.06%)	1.052539834	-0.079528458 Hartree
31	BD(1)C4(H10) 4s(28.57%)p2.50(71.35%)d0.00(0.08%)	1.226686824	-0.087766958 Hartree
32	BD(1)H10(C4) 10s(100.00%)	0.767572911	0.124192899 Hartree
33	BD(1)C5(C6) 5s(31.81%)p2.14(68.13%)d0.00(0.06%)	0.972352631	-0.017289721 Hartree
34	BD(1)C6(C5) 6s(27.66%)p2.61(72.28%)d0.00(0.05%)	1.025634972	-0.044338976 Hartree
35	BD(1)C5(H9) 5s(29.98%)p2.33(69.94%)d0.00(0.08%)	1.222904712	-0.084306095 Hartree
36	BD(1)H9(C5) 9s(100.00%)	0.772563279	0.126371715 Hartree
37	BD(1)C6(H7) 6s(22.22%)p3.50(77.70%)d0.00(0.08%)	1.231597343	-0.102508267 Hartree
38	BD(1)H7(C6) 7s(100.00%)	0.761498954	0.106178231 Hartree
39	BD(1)C6(H8) 6s(23.23%)p3.30(76.69%)d0.00(0.08%)	1.236081080	-0.099855489 Hartree
40	BD(1)H8(C6) 8s(100.00%)	0.754608740	0.114307501 Hartree
41	BD(1)N12(H13) 12s(24.45%)p3.09(75.44%)d0.00(0.12%)	1.392675248	-0.273577452 Hartree
42	BD(1)H13(N12) 13s(100.00%)	0.603564267	0.142175849 Hartree
43	BD(1)N12(H14) 12s(25.28%)p2.95(74.61%)d0.00(0.11%)	1.396288614	-0.275392322 Hartree
44	BD(1)H14(N12) 14s(100.00%)	0.601801119	0.147440765 Hartree
45	RY(1)C1 s(0.02%)p99.99(95.35%)d99.99(4.63%)	0.003988847	0.934538793 Hartree
46	RY(2)C1 s(8.95%)p8.60(77.02%)d1.57(14.02%)	0.001655048	1.028367076 Hartree
47	RY(3)C1 s(0.08%)p99.99(78.63%)d99.99(21.29%)	0.000903353	0.950477448 Hartree
48	RY(4)C1 s(0.17%)p21.54(3.73%)d99.99(96.10%)	0.000330075	1.850766228 Hartree
49	RY(5)C1 s(68.67%)p0.08(5.67%)d0.37(25.66%)	0.000226936	1.728500624 Hartree
50	RY(6)C1 s(16.47%)p0.73(12.10%)d4.34(71.42%)	0.000083410	2.134996930 Hartree
51	RY(7)C1 s(7.54%)p1.05(7.91%)d11.22(84.55%)	0.000076837	2.214035051 Hartree
52	RY(8)C1 s(10.55%)p1.39(14.70%)d7.09(74.75%)	0.000022789	1.845153452 Hartree
53	RY(9)C1 s(87.34%)p0.02(2.15%)d0.12(10.52%)	0.000006081	3.797414072 Hartree
54	RY(10)C1 s(0.23%)p13.22(3.01%)d99.99(96.77%)	0.000004714	1.967680195 Hartree
55	RY(1)C2 s(0.26%)p99.99(90.15%)d36.36(9.59%)	0.003818309	1.119229369 Hartree
56	RY(2)C2 s(4.44%)p20.16(89.43%)d1.38(6.14%)	0.003251835	0.937948595 Hartree
57	RY(3)C2 s(2.20%)p20.88(46.00%)d23.51(51.79%)	0.002496199	1.451244283 Hartree
58	RY(4)C2 s(14.74%)p2.40(35.38%)d3.38(49.88%)	0.001524963	1.478220973 Hartree
59	RY(5)C2 s(50.87%)p0.22(11.36%)d0.74(37.77%)	0.000643740	1.345376481 Hartree
60	RY(6)C2 s(7.69%)p0.59(4.52%)d11.42(87.79%)	0.000323348	2.216912701 Hartree
61	RY(7)C2 s(54.22%)p0.05(2.92%)d0.79(42.87%)	0.000168920	2.768233022 Hartree
62	RY(8)C2 s(2.55%)p6.51(16.61%)d31.69(80.84%)	0.000061466	1.830586665 Hartree
63	RY(9)C2 s(58.96%)p0.06(3.45%)d0.64(37.60%)	0.000026545	3.247203052 Hartree
64	RY(10)C2 s(4.21%)p0.08(0.34%)d22.66(95.45%)	0.000004764	2.433406653 Hartree
65	RY(1)C3 s(0.55%)p99.99(93.14%)d11.52(6.31%)	0.003928256	1.232401263 Hartree
66	RY(2)C3 s(2.21%)p42.94(94.70%)d1.40(3.09%)	0.002322147	0.799479642 Hartree
67	RY(3)C3 s(0.92%)p87.10(79.71%)d21.17(19.37%)	0.001067066	0.913780299 Hartree
68	RY(4)C3 s(1.73%)p11.43(19.74%)d45.50(78.54%)	0.000316191	1.707272995 Hartree
69	RY(5)C3 s(94.51%)p0.02(2.23%)d0.03(3.26%)	0.000185946	1.064171240 Hartree
70	RY(6)C3 s(0.42%)p5.82(2.44%)d99.99(97.14%)	0.000064023	2.342239583 Hartree
71	RY(7)C3 s(97.80%)p0.00(0.12%)d0.02(2.08%)	0.000032821	4.211192192 Hartree
72	RY(8)C3 s(0.22%)p31.92(7.05%)d99.99(92.73%)	0.000015305	2.219921556 Hartree
73	RY(9)C3 s(1.44%)p0.67(0.96%)d67.96(97.60%)	0.000007381	1.900888407 Hartree
74	RY(10)C3 s(0.28%)p0.32(0.09%)d99.99(99.63%)	0.000001789	2.277441884 Hartree
75	RY(1)C4 s(0.08%)p99.99(93.08%)d82.99(6.84%)	0.004472911	1.251872407 Hartree
76	RY(2)C4 s(0.70%)p99.99(96.65%)d3.77(2.65%)	0.002521729	0.761002826 Hartree
77	RY(3)C4 s(1.91%)p13.05(24.87%)d38.41(73.22%)	0.000932594	1.625265877 Hartree
78	RY(4)C4 s(13.35%)p3.67(49.05%)d2.82(37.60%)	0.000187646	1.316286085 Hartree
79	RY(5)C4 s(78.14%)p0.12(9.27%)d0.16(12.60%)	0.000145010	1.077019615 Hartree
80	RY(6)C4 s(7.98%)p1.81(14.44%)d9.72(77.58%)	0.000090125	2.038597890 Hartree
81	RY(7)C4 s(96.39%)p0.00(0.12%)d0.04(3.49%)	0.000035607	4.205913931 Hartree
82	RY(8)C4 s(0.75%)p7.53(5.62%)d99.99(93.63%)	0.000006236	2.136927231 Hartree
83	RY(9)C4 s(0.63%)p8.26(5.22%)d99.99(94.15%)	0.000002773	2.053496297 Hartree
84	RY(10)C4 s(0.14%)p13.20(1.89%)d99.99(97.97%)	0.000000896	2.113313396 Hartree
85	RY(1)C5 s(0.04%)p99.99(90.46%)d99.99(9.50%)	0.003625446	1.246740204 Hartree
86	RY(2)C5 s(1.62%)p56.59(91.58%)d4.20(6.80%)	0.002437846	0.731738358 Hartree
87	RY(3)C5 s(7.22%)p12.69(91.55%)d0.17(1.23%)	0.001575536	0.717935850 Hartree
88	RY(4)C5 s(63.24%)p0.07(4.70%)d0.51(32.06%)	0.000273299	1.505106317 Hartree
89	RY(5)C5 s(9.88%)p0.28(2.79%)d8.84(87.33%)	0.000129489	1.937548738 Hartree
90	RY(6)C5 s(26.30%)p0.10(2.64%)d2.70(71.06%)	0.000121880	2.401963048 Hartree
91	RY(7)C5 s(34.53%)p0.18(6.26%)d1.72(59.22%)	0.000015117	2.771444670 Hartree
92	RY(8)C5 s(30.08%)p0.12(3.48%)d2.21(66.44%)	0.000006402	2.423348419 Hartree
93	RY(9)C5 s(27.16%)p0.10(2.83%)d2.58(70.01%)	0.000003548	2.840968896 Hartree
94	RY(10)C5 s(0.02%)p99.99(3.89%)d99.99(96.09%)	0.000001130	1.868639007 Hartree
95	RY(1)C6 s(0.68%)p99.99(93.19%)d9.03(6.13%)	0.003841606	1.007896228 Hartree
96	RY(2)C6 s(1.34%)p55.70(74.51%)d18.06(24.15%)	0.001298601	1.023279302 Hartree
97	RY(3)C6 s(4.88%)p17.78(86.83%)d1.70(8.29%)	0.000884522	0.833860464 Hartree
98	RY(4)C6 s(7.63%)p1.28(9.74%)d10.82(82.62%)	0.000474546	1.750921031 Hartree
99	RY(5)C6 s(53.67%)p0.02(0.85%)d0.85(45.48%)	0.000206918	1.876026419 Hartree
100	RY(6)C6 s(11.69%)p0.95(11.11%)d6.60(77.20%)	0.000058478	2.208821791 Hartree
101	RY(7)C6 s(31.18%)p0.16(5.00%)d2.05(63.82%)	0.000048291	2.441598920 Hartree
102	RY(8)C6 s(47.65%)p0.13(6.36%)d0.97(45.99%)	0.000015843	2.507587044 Hartree
103	RY(9)C6 s(30.06%)p0.17(4.98%)d2.16(64.96%)	0.000004743	2.675444903 Hartree
104	RY(10)C6 s(11.23%)p0.68(7.68%)d7.22(81.09%)	0.000001611	2.118058755 Hartree
105	RY(1)H7 s(100.00%)	0.002310124	0.674431263 Hartree
106	RY(1)H8 s(100.00%)	0.001180148	0.656093000 Hartree
107	RY(1)H9 s(100.00%)	0.000829780	0.605433022 Hartree
108	RY(1)H10 s(100.00%)	0.001019780	0.599844134 Hartree
109	RY(1)H11 s(100.00%)	0.001154277	0.607395037 Hartree
110	RY(1)N12 s(4.49%)p19.24(86.47%)d2.01(9.03%)	0.002507936	0.907382933 Hartree
111	RY(2)N12 s(0.53%)p99.99(83.81%)d29.31(15.66%)	0.001598274	1.225782174 Hartree
112	RY(3)N12 s(33.89%)p1.87(63.25%)d0.08(2.86%)	0.000147336	1.154837285 Hartree
113	RY(4)N12 s(7.66%)p1.48(11.36%)d10.57(80.97%)	0.000030068	1.860306646 Hartree
114	RY(5)N12 s(24.87%)p0.75(18.68%)d2.27(56.45%)	0.000016352	1.860258647 Hartree
115	RY(6)N12 s(2.05%)p2.73(5.60%)d44.95(92.34%)	0.000010303	1.991193471 Hartree
116	RY(7)N12 s(23.92%)p0.52(12.36%)d2.66(63.72%)	0.000002672	1.834655296 Hartree
117	RY(8)N12 s(20.54%)p0.30(6.09%)d3.57(73.36%)	0.000001786	2.328211272 Hartree
118	RY(9)N12 s(56.15%)p0.20(11.50%)d0.58(32.34%)	0.000000574	2.565797243 Hartree
119	RY(10)N12 s(26.01%)p0.04(1.13%)d2.80(72.86%)	0.000001155	2.597883219 Hartree
120	RY(1)H13 s(100.00%)	0.001690741	0.614889249 Hartree
121	RY(1)H14 s(100.00%)	0.001664205	0.605392990 Hartree
122	RY(1)H15 s(100.00%)	0.001385160	0.665997785 Hartree
123	RY(1)H16 s(100.00%)	0.002565551	0.670130265 Hartree

Display Range		- / 123
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	493	1.999994225	-10.186162112 Hartree
2	CR(1)C2	494	1.999996720	-10.216284359 Hartree
3	CR(1)C3	495	1.999996428	-10.157834368 Hartree
4	CR(1)C4	496	1.999996407	-10.168685116 Hartree
5	CR(1)C5	497	1.999996442	-10.162086195 Hartree
6	CR(1)C6	498	1.999994181	-10.179508142 Hartree
7	CR(1)N12	499	1.999999150	-14.340142746 Hartree
8	LP(1)N12	500	1.834937826	-0.272135558 Hartree
9	BD(1)C1-C2	501, 502	1.974199334	-0.524176915 Hartree
10	BD(1)C1-C6	503, 504	1.982287791	-0.501430587 Hartree
11	BD(1)C1-H15	505, 506	1.979756522	-0.462872641 Hartree
12	BD(1)C1-H16	507, 508	1.969231170	-0.452056834 Hartree
13	BD(1)C2-C3	509, 510	1.980185978	-0.589393724 Hartree
14	BD(2)C2-C3	511, 512	1.887655655	-0.244027806 Hartree
15	BD(1)C2-N12	513, 514	1.991982782	-0.681900679 Hartree
16	BD(1)C3-C4	515, 516	1.975609351	-0.526475487 Hartree
17	BD(1)C3-H11	517, 518	1.979848565	-0.461153891 Hartree
18	BD(1)C4-C5	519, 520	1.984655005	-0.578015390 Hartree
19	BD(2)C4-C5	521, 522	1.934998748	-0.238207114 Hartree
20	BD(1)C4-H10	523, 524	1.981203436	-0.459860457 Hartree
21	BD(1)C5-C6	525, 526	1.981983988	-0.506551499 Hartree
22	BD(1)C5-H9	527, 528	1.982718179	-0.460780199 Hartree
23	BD(1)C6-H7	529, 530	1.971633819	-0.446089198 Hartree
24	BD(1)C6-H8	531, 532	1.980916029	-0.452708953 Hartree
25	BD(1)N12-H13	533, 534	1.985070015	-0.592208326 Hartree
26	BD(1)N12-H14	535, 536	1.989116311	-0.593132318 Hartree
27	BD*(1)C1-C2		0.025576061	0.423838234 Hartree
28	BD*(1)C1-C6		0.010543222	0.393386502 Hartree
29	BD*(1)C1-H15		0.010903852	0.447983017 Hartree
30	BD*(1)C1-H16		0.019385137	0.451675073 Hartree
31	BD*(1)C2-C3		0.021123084	0.659469708 Hartree
32	BD*(2)C2-C3		0.216759326	0.075204232 Hartree
33	BD*(1)C2-N12		0.018902562	0.459555423 Hartree
34	BD*(1)C3-C4		0.015619284	0.527918184 Hartree
35	BD*(1)C3-H11		0.012730550	0.484889400 Hartree
36	BD*(1)C4-C5		0.011880593	0.684854872 Hartree
37	BD*(2)C4-C5		0.126327652	0.081384994 Hartree
38	BD*(1)C4-H10		0.013056298	0.496286397 Hartree
39	BD*(1)C5-C6		0.016003615	0.444922801 Hartree
40	BD*(1)C5-H9		0.012749812	0.502845819 Hartree
41	BD*(1)C6-H7		0.021462478	0.449759161 Hartree
42	BD*(1)C6-H8		0.009773791	0.467160965 Hartree
43	BD*(1)N12-H13		0.011169501	0.460806723 Hartree
44	BD*(1)N12-H14		0.008973422	0.465180761 Hartree
45	RY(1)C1	537	0.003988847	0.934538793 Hartree
46	RY(2)C1	538	0.001655048	1.028367076 Hartree
47	RY(3)C1	539	0.000903353	0.950477448 Hartree
48	RY(4)C1	540	0.000330075	1.850766228 Hartree
49	RY(5)C1	541	0.000226936	1.728500624 Hartree
50	RY(6)C1	542	0.000083410	2.134996930 Hartree
51	RY(7)C1	543	0.000076837	2.214035051 Hartree
52	RY(8)C1	544	0.000022789	1.845153452 Hartree
53	RY(9)C1	545	0.000006081	3.797414072 Hartree
54	RY(10)C1	546	0.000004714	1.967680195 Hartree
55	RY(1)C2	547	0.003818309	1.119229369 Hartree
56	RY(2)C2	548	0.003251835	0.937948595 Hartree
57	RY(3)C2	549	0.002496199	1.451244283 Hartree
58	RY(4)C2	550	0.001524963	1.478220973 Hartree
59	RY(5)C2	551	0.000643740	1.345376481 Hartree
60	RY(6)C2	552	0.000323348	2.216912701 Hartree
61	RY(7)C2	553	0.000168920	2.768233022 Hartree
62	RY(8)C2	554	0.000061466	1.830586665 Hartree
63	RY(9)C2	555	0.000026545	3.247203052 Hartree
64	RY(10)C2	556	0.000004764	2.433406653 Hartree
65	RY(1)C3	557	0.003928256	1.232401263 Hartree
66	RY(2)C3	558	0.002322147	0.799479642 Hartree
67	RY(3)C3	559	0.001067066	0.913780299 Hartree
68	RY(4)C3	560	0.000316191	1.707272995 Hartree
69	RY(5)C3	561	0.000185946	1.064171240 Hartree
70	RY(6)C3	562	0.000064023	2.342239583 Hartree
71	RY(7)C3	563	0.000032821	4.211192192 Hartree
72	RY(8)C3	564	0.000015305	2.219921556 Hartree
73	RY(9)C3	565	0.000007381	1.900888407 Hartree
74	RY(10)C3	566	0.000001789	2.277441884 Hartree
75	RY(1)C4	567	0.004472911	1.251872407 Hartree
76	RY(2)C4	568	0.002521729	0.761002826 Hartree
77	RY(3)C4	569	0.000932594	1.625265877 Hartree
78	RY(4)C4	570	0.000187646	1.316286085 Hartree
79	RY(5)C4	571	0.000145010	1.077019615 Hartree
80	RY(6)C4	572	0.000090125	2.038597890 Hartree
81	RY(7)C4	573	0.000035607	4.205913931 Hartree
82	RY(8)C4	574	0.000006236	2.136927231 Hartree
83	RY(9)C4	575	0.000002773	2.053496297 Hartree
84	RY(10)C4	576	0.000000896	2.113313396 Hartree
85	RY(1)C5	577	0.003625446	1.246740204 Hartree
86	RY(2)C5	578	0.002437846	0.731738358 Hartree
87	RY(3)C5	579	0.001575536	0.717935850 Hartree
88	RY(4)C5	580	0.000273299	1.505106317 Hartree
89	RY(5)C5	581	0.000129489	1.937548738 Hartree
90	RY(6)C5	582	0.000121880	2.401963048 Hartree
91	RY(7)C5	583	0.000015117	2.771444670 Hartree
92	RY(8)C5	584	0.000006402	2.423348419 Hartree
93	RY(9)C5	585	0.000003548	2.840968896 Hartree
94	RY(10)C5	586	0.000001130	1.868639007 Hartree
95	RY(1)C6	587	0.003841606	1.007896228 Hartree
96	RY(2)C6	588	0.001298601	1.023279302 Hartree
97	RY(3)C6	589	0.000884522	0.833860464 Hartree
98	RY(4)C6	590	0.000474546	1.750921031 Hartree
99	RY(5)C6	591	0.000206918	1.876026419 Hartree
100	RY(6)C6	592	0.000058478	2.208821791 Hartree
101	RY(7)C6	593	0.000048291	2.441598920 Hartree
102	RY(8)C6	594	0.000015843	2.507587044 Hartree
103	RY(9)C6	595	0.000004743	2.675444903 Hartree
104	RY(10)C6	596	0.000001611	2.118058755 Hartree
105	RY(1)H7	597	0.002310124	0.674431263 Hartree
106	RY(1)H8	598	0.001180148	0.656093000 Hartree
107	RY(1)H9	599	0.000829780	0.605433022 Hartree
108	RY(1)H10	600	0.001019780	0.599844134 Hartree
109	RY(1)H11	601	0.001154277	0.607395037 Hartree
110	RY(1)N12	602	0.002507936	0.907382933 Hartree
111	RY(2)N12	603	0.001598274	1.225782174 Hartree
112	RY(3)N12	604	0.000147336	1.154837285 Hartree
113	RY(4)N12	605	0.000030068	1.860306646 Hartree
114	RY(5)N12	606	0.000016352	1.860258647 Hartree
115	RY(6)N12	607	0.000010303	1.991193471 Hartree
116	RY(7)N12	608	0.000002672	1.834655296 Hartree
117	RY(8)N12	609	0.000001786	2.328211272 Hartree
118	RY(9)N12	610	0.000000574	2.565797243 Hartree
119	RY(10)N12	611	0.000001155	2.597883219 Hartree
120	RY(1)H13	612	0.001690741	0.614889249 Hartree
121	RY(1)H14	613	0.001664205	0.605392990 Hartree
122	RY(1)H15	614	0.001385160	0.665997785 Hartree
123	RY(1)H16	615	0.002565551	0.670130265 Hartree

ASKING FOR EFFICIENCY AND ADAPTABILITY IN THE SAME PROGRAM IS LIKE ASKING FOR A BEAUTIFUL AND MODEST WIFE ... WE'LL PROBABLY HAVE TO SETTLE FOR ONE OR THE OTHER. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG