WebMO Job Summary

Quantity	Value
Route	#N M062X/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C7H9N
Symmetry	C1
Basis	6-31G(d)
RM062X Energy	-326.764500898 Hartree
Dipole Moment	1.5199 Debye
Server	batch (203311)
CPU time	245.1 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	5.4864926	0.18300969399
b	1.4555567	0.04855214536
c	1.1600695	0.03869575331

Atom	Symbol	Charge
1	C	-0.543620
2	C	0.114351
3	C	-0.206297
4	C	-0.191051
5	C	0.266669
6	C	-0.191077
7	C	-0.208012
8	H	0.149965
9	H	0.147536
10	N	-0.819255
11	H	0.335694
12	H	0.335653
13	H	0.147765
14	H	0.150177
15	H	0.168605
16	H	0.175982
17	H	0.166915

Display Range		- / 138
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-14.75736 Hartree
2	-	2	-10.58003 Hartree
3	-	2	-10.53957 Hartree
4	-	2	-10.53885 Hartree
5	-	2	-10.53846 Hartree
6	-	2	-10.53631 Hartree
7	-	2	-10.53599 Hartree
8	-	2	-10.53320 Hartree
9	-	2	-1.01803 Hartree
10	-	2	-0.93544 Hartree
11	-	2	-0.84337 Hartree
12	-	2	-0.82987 Hartree
13	-	2	-0.75532 Hartree
14	-	2	-0.68801 Hartree
15	-	2	-0.65304 Hartree
16	-	2	-0.58241 Hartree
17	-	2	-0.57499 Hartree
18	-	2	-0.52364 Hartree
19	-	2	-0.49732 Hartree
20	-	2	-0.48199 Hartree
21	-	2	-0.47771 Hartree
22	-	2	-0.47422 Hartree
23	-	2	-0.43733 Hartree
24	-	2	-0.43493 Hartree
25	-	2	-0.40019 Hartree
26	-	2	-0.38449 Hartree
27	-	2	-0.35860 Hartree
28	-	2	-0.29328 Hartree
29	-	2	-0.24303 Hartree
30	-	0	0.04454 Hartree
31	-	0	0.06078 Hartree
32	-	0	0.13069 Hartree
33	-	0	0.14939 Hartree
34	-	0	0.17099 Hartree
35	-	0	0.17748 Hartree
36	-	0	0.20448 Hartree
37	-	0	0.20638 Hartree
38	-	0	0.23048 Hartree
39	-	0	0.23642 Hartree
40	-	0	0.24934 Hartree
41	-	0	0.26223 Hartree
42	-	0	0.28486 Hartree
43	-	0	0.33543 Hartree
44	-	0	0.37473 Hartree
45	-	0	0.38833 Hartree
46	-	0	0.39381 Hartree
47	-	0	0.42172 Hartree
48	-	0	0.52878 Hartree
49	-	0	0.56513 Hartree
50	-	0	0.57828 Hartree
51	-	0	0.58022 Hartree
52	-	0	0.60263 Hartree
53	-	0	0.61671 Hartree
54	-	0	0.64505 Hartree
55	-	0	0.65893 Hartree
56	-	0	0.66242 Hartree
57	-	0	0.66466 Hartree
58	-	0	0.68275 Hartree
59	-	0	0.70595 Hartree
60	-	0	0.71431 Hartree
61	-	0	0.72021 Hartree
62	-	0	0.77345 Hartree
63	-	0	0.78194 Hartree
64	-	0	0.79385 Hartree
65	-	0	0.81426 Hartree
66	-	0	0.84184 Hartree
67	-	0	0.87574 Hartree
68	-	0	0.90334 Hartree
69	-	0	0.91404 Hartree
70	-	0	0.93563 Hartree
71	-	0	0.94749 Hartree
72	-	0	0.96598 Hartree
73	-	0	0.97243 Hartree
74	-	0	0.97961 Hartree
75	-	0	0.98611 Hartree
76	-	0	1.02554 Hartree
77	-	0	1.03162 Hartree
78	-	0	1.04968 Hartree
79	-	0	1.05783 Hartree
80	-	0	1.07697 Hartree
81	-	0	1.11930 Hartree
82	-	0	1.16289 Hartree
83	-	0	1.22908 Hartree
84	-	0	1.23935 Hartree
85	-	0	1.25096 Hartree
86	-	0	1.32272 Hartree
87	-	0	1.32666 Hartree
88	-	0	1.42740 Hartree
89	-	0	1.46953 Hartree
90	-	0	1.49861 Hartree
91	-	0	1.50789 Hartree
92	-	0	1.52537 Hartree
93	-	0	1.54618 Hartree
94	-	0	1.57984 Hartree
95	-	0	1.59482 Hartree
96	-	0	1.82884 Hartree
97	-	0	1.83972 Hartree
98	-	0	1.88377 Hartree
99	-	0	1.89869 Hartree
100	-	0	1.93033 Hartree
101	-	0	1.95113 Hartree
102	-	0	1.96383 Hartree
103	-	0	1.98418 Hartree
104	-	0	2.02535 Hartree
105	-	0	2.05242 Hartree
106	-	0	2.10650 Hartree
107	-	0	2.13047 Hartree
108	-	0	2.15417 Hartree
109	-	0	2.18091 Hartree
110	-	0	2.22558 Hartree
111	-	0	2.25477 Hartree
112	-	0	2.26470 Hartree
113	-	0	2.30654 Hartree
114	-	0	2.35723 Hartree
115	-	0	2.36706 Hartree
116	-	0	2.38775 Hartree
117	-	0	2.44672 Hartree
118	-	0	2.51459 Hartree
119	-	0	2.52344 Hartree
120	-	0	2.53958 Hartree
121	-	0	2.63551 Hartree
122	-	0	2.64447 Hartree
123	-	0	2.71200 Hartree
124	-	0	2.77708 Hartree
125	-	0	2.83453 Hartree
126	-	0	2.86724 Hartree
127	-	0	2.89988 Hartree
128	-	0	2.94151 Hartree
129	-	0	3.12867 Hartree
130	-	0	3.44132 Hartree
131	-	0	3.87899 Hartree
132	-	0	4.12903 Hartree
133	-	0	4.15808 Hartree
134	-	0	4.17161 Hartree
135	-	0	4.28580 Hartree
136	-	0	4.37220 Hartree
137	-	0	4.46101 Hartree
138	-	0	4.75334 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.70241
2	C	-0.07557
3	C	-0.21913
4	C	-0.28390
5	C	0.16546
6	C	-0.28478
7	C	-0.21962
8	H	0.23857
9	H	0.23654
10	N	-0.86368
11	H	0.40110
12	H	0.40107
13	H	0.23655
14	H	0.23864
15	H	0.24313
16	H	0.24618
17	H	0.24184

Display Range		- / 138
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999995202	-10.533155979 Hartree
2	C1 Val(2s)	1.095483791	-0.188158437 Hartree
3	C1 Ryd(3s)	0.000213789	1.424044793 Hartree
4	C1 Ryd(4s)	0.000011227	4.199170033 Hartree
5	C1 Val(2p)	1.089544406	-0.051838340 Hartree
6	C1 Ryd(3p)	0.000816759	0.581536824 Hartree
7	C1 Val(2p)	1.257999431	-0.094074626 Hartree
8	C1 Ryd(3p)	0.002760085	0.717571937 Hartree
9	C1 Val(2p)	1.251441069	-0.092614659 Hartree
10	C1 Ryd(3p)	0.000288258	0.698560560 Hartree
11	C1 Ryd(3d)	0.000547471	2.146066814 Hartree
12	C1 Ryd(3d)	0.000682960	1.980339608 Hartree
13	C1 Ryd(3d)	0.000886186	2.106985807 Hartree
14	C1 Ryd(3d)	0.000820057	2.236114858 Hartree
15	C1 Ryd(3d)	0.000918654	2.149871226 Hartree
16	C2 Cor(1s)	1.999997020	-10.539162175 Hartree
17	C2 Val(2s)	0.881011913	-0.052410139 Hartree
18	C2 Ryd(3s)	0.000268956	1.077562000 Hartree
19	C2 Ryd(4s)	0.000056402	4.334505563 Hartree
20	C2 Val(2p)	1.062885589	-0.002972569 Hartree
21	C2 Ryd(3p)	0.004167758	1.252869065 Hartree
22	C2 Val(2p)	1.085220675	0.006210100 Hartree
23	C2 Ryd(3p)	0.003603296	0.958892706 Hartree
24	C2 Val(2p)	1.033535371	-0.085486260 Hartree
25	C2 Ryd(3p)	0.002018273	0.757332277 Hartree
26	C2 Ryd(3d)	0.000742055	2.513837905 Hartree
27	C2 Ryd(3d)	0.000496784	1.971030873 Hartree
28	C2 Ryd(3d)	0.000500062	1.999679952 Hartree
29	C2 Ryd(3d)	0.000545934	2.453397018 Hartree
30	C2 Ryd(3d)	0.000516673	2.339653116 Hartree
31	C3 Cor(1s)	1.999996893	-10.538761628 Hartree
32	C3 Val(2s)	0.950223660	-0.077232223 Hartree
33	C3 Ryd(3s)	0.000564546	1.375273278 Hartree
34	C3 Ryd(4s)	0.000048120	4.003395715 Hartree
35	C3 Val(2p)	1.094046052	-0.000377509 Hartree
36	C3 Ryd(3p)	0.003802003	0.895355641 Hartree
37	C3 Val(2p)	1.166645230	-0.028413913 Hartree
38	C3 Ryd(3p)	0.004863914	1.084248086 Hartree
39	C3 Val(2p)	0.995218996	-0.093126515 Hartree
40	C3 Ryd(3p)	0.000460148	0.692603565 Hartree
41	C3 Ryd(3d)	0.000846252	2.416377210 Hartree
42	C3 Ryd(3d)	0.000595465	1.968327711 Hartree
43	C3 Ryd(3d)	0.000385072	1.900890134 Hartree
44	C3 Ryd(3d)	0.000746581	2.449368812 Hartree
45	C3 Ryd(3d)	0.000686798	2.307983515 Hartree
46	C4 Cor(1s)	1.999996866	-10.536346873 Hartree
47	C4 Val(2s)	0.950537852	-0.083029523 Hartree
48	C4 Ryd(3s)	0.000599598	1.355487807 Hartree
49	C4 Ryd(4s)	0.000048220	4.023836619 Hartree
50	C4 Val(2p)	1.102868213	-0.008495585 Hartree
51	C4 Ryd(3p)	0.004151381	0.883670659 Hartree
52	C4 Val(2p)	1.153574030	-0.031656837 Hartree
53	C4 Ryd(3p)	0.004286064	1.087270148 Hartree
54	C4 Val(2p)	1.063896090	-0.101400539 Hartree
55	C4 Ryd(3p)	0.000822902	0.691250701 Hartree
56	C4 Ryd(3d)	0.000884323	2.415454664 Hartree
57	C4 Ryd(3d)	0.000464970	1.965006188 Hartree
58	C4 Ryd(3d)	0.000392929	1.897947827 Hartree
59	C4 Ryd(3d)	0.000622577	2.438816055 Hartree
60	C4 Ryd(3d)	0.000753231	2.318423804 Hartree
61	C5 Cor(1s)	1.999996867	-10.580000335 Hartree
62	C5 Val(2s)	0.845955402	-0.053669510 Hartree
63	C5 Ryd(3s)	0.000854048	1.068754774 Hartree
64	C5 Ryd(4s)	0.000088243	4.197733128 Hartree
65	C5 Val(2p)	0.903916322	0.020435762 Hartree
66	C5 Ryd(3p)	0.005052726	1.068200622 Hartree
67	C5 Val(2p)	1.096553028	-0.008458873 Hartree
68	C5 Ryd(3p)	0.003770836	0.973160561 Hartree
69	C5 Val(2p)	0.972654354	-0.094058432 Hartree
70	C5 Ryd(3p)	0.001143719	0.728211886 Hartree
71	C5 Ryd(3d)	0.000791989	2.513347352 Hartree
72	C5 Ryd(3d)	0.001752968	2.007927314 Hartree
73	C5 Ryd(3d)	0.000601292	1.984090211 Hartree
74	C5 Ryd(3d)	0.000906627	2.491126565 Hartree
75	C5 Ryd(3d)	0.000503671	2.347722572 Hartree
76	C6 Cor(1s)	1.999996867	-10.536017926 Hartree
77	C6 Val(2s)	0.950315926	-0.082729817 Hartree
78	C6 Ryd(3s)	0.000592737	1.357903259 Hartree
79	C6 Ryd(4s)	0.000048384	4.020763930 Hartree
80	C6 Val(2p)	1.102715649	-0.008371530 Hartree
81	C6 Ryd(3p)	0.004145580	0.883961095 Hartree
82	C6 Val(2p)	1.153665103	-0.031401938 Hartree
83	C6 Ryd(3p)	0.004287644	1.087671613 Hartree
84	C6 Val(2p)	1.065063258	-0.101263531 Hartree
85	C6 Ryd(3p)	0.000838419	0.691417201 Hartree
86	C6 Ryd(3d)	0.000883169	2.415649646 Hartree
87	C6 Ryd(3d)	0.000458693	1.964514332 Hartree
88	C6 Ryd(3d)	0.000395640	1.898570795 Hartree
89	C6 Ryd(3d)	0.000622046	2.438549176 Hartree
90	C6 Ryd(3d)	0.000754885	2.318101928 Hartree
91	C7 Cor(1s)	1.999996894	-10.538744502 Hartree
92	C7 Val(2s)	0.950409415	-0.077170884 Hartree
93	C7 Ryd(3s)	0.000550665	1.392849226 Hartree
94	C7 Ryd(4s)	0.000046832	3.986206071 Hartree
95	C7 Val(2p)	1.093727047	-0.000302631 Hartree
96	C7 Ryd(3p)	0.003783419	0.893891580 Hartree
97	C7 Val(2p)	1.166454373	-0.028029431 Hartree
98	C7 Ryd(3p)	0.004876541	1.084699530 Hartree
99	C7 Val(2p)	0.996027529	-0.093020467 Hartree
100	C7 Ryd(3p)	0.000478737	0.691253414 Hartree
101	C7 Ryd(3d)	0.000846223	2.417753048 Hartree
102	C7 Ryd(3d)	0.000596686	1.968397363 Hartree
103	C7 Ryd(3d)	0.000388278	1.900628263 Hartree
104	C7 Ryd(3d)	0.000746916	2.447148946 Hartree
105	C7 Ryd(3d)	0.000686034	2.308546323 Hartree
106	H8 Val(1s)	0.760543959	0.136037959 Hartree
107	H8 Ryd(2s)	0.000882216	0.643898766 Hartree
108	H9 Val(1s)	0.762564620	0.128485450 Hartree
109	H9 Ryd(2s)	0.000899311	0.639310885 Hartree
110	N10 Cor(1s)	1.999998946	-14.757317647 Hartree
111	N10 Val(2s)	1.365218011	-0.487537296 Hartree
112	N10 Ryd(3s)	0.000108637	1.708067782 Hartree
113	N10 Ryd(4s)	0.000021782	3.665933070 Hartree
114	N10 Val(2p)	1.313356143	-0.199064216 Hartree
115	N10 Ryd(3p)	0.002314680	0.854731162 Hartree
116	N10 Val(2p)	1.398617808	-0.222810406 Hartree
117	N10 Ryd(3p)	0.001901973	1.084560437 Hartree
118	N10 Val(2p)	1.771539170	-0.284067301 Hartree
119	N10 Ryd(3p)	0.003829435	0.846535743 Hartree
120	N10 Ryd(3d)	0.000387653	2.220205204 Hartree
121	N10 Ryd(3d)	0.001440068	1.966630647 Hartree
122	N10 Ryd(3d)	0.002238557	2.144531401 Hartree
123	N10 Ryd(3d)	0.001034929	2.350961999 Hartree
124	N10 Ryd(3d)	0.001667349	2.059464120 Hartree
125	H11 Val(1s)	0.597717315	0.182239355 Hartree
126	H11 Ryd(2s)	0.001187203	0.659000302 Hartree
127	H12 Val(1s)	0.597740497	0.182170003 Hartree
128	H12 Ryd(2s)	0.001187405	0.659062648 Hartree
129	H13 Val(1s)	0.762548365	0.128365384 Hartree
130	H13 Ryd(2s)	0.000901247	0.639140211 Hartree
131	H14 Val(1s)	0.760475383	0.135731533 Hartree
132	H14 Ryd(2s)	0.000883269	0.641404021 Hartree
133	H15 Val(1s)	0.756124094	0.125943494 Hartree
134	H15 Ryd(2s)	0.000744203	0.721842304 Hartree
135	H16 Val(1s)	0.752940130	0.126329859 Hartree
136	H16 Ryd(2s)	0.000879578	0.716152934 Hartree
137	H17 Val(1s)	0.757448850	0.126077239 Hartree
138	H17 Ryd(2s)	0.000710456	0.724149366 Hartree

Display Range		- / 138
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999995202	-10.533155979 Hartree
2	CR(1)C2 s(100.00%)	1.999997020	-10.539162175 Hartree
3	CR(1)C3 s(100.00%)	1.999996893	-10.538761628 Hartree
4	CR(1)C4 s(100.00%)	1.999996866	-10.536346873 Hartree
5	CR(1)C5 s(100.00%)	1.999996867	-10.580000335 Hartree
6	CR(1)C6 s(100.00%)	1.999996867	-10.536017926 Hartree
7	CR(1)C7 s(100.00%)	1.999996894	-10.538744502 Hartree
8	CR(1)N10 s(100.00%)	1.999998946	-14.757317647 Hartree
9	LP(1)N10 s(13.66%)p6.31(86.25%)d0.01(0.09%)	1.871453244	-0.335939055 Hartree
10	BD(1)C1(C2) 1s(28.97%)p2.45(70.98%)d0.00(0.05%)	0.984702403	-0.041552419 Hartree
11	BD(1)C2(C1) 2s(31.75%)p2.15(68.22%)d0.00(0.03%)	1.014072191	-0.051791762 Hartree
12	BD(1)C1(H15) 1s(23.75%)p3.21(76.18%)d0.00(0.08%)	1.237983551	-0.121946633 Hartree
13	BD(1)H15(C1) 15s(100.00%)	0.756123796	0.126326793 Hartree
14	BD(1)C1(H16) 1s(23.47%)p3.26(76.45%)d0.00(0.08%)	1.238857674	-0.122893715 Hartree
15	BD(1)H16(C1) 16s(100.00%)	0.752938500	0.127231250 Hartree
16	BD(1)C1(H17) 1s(23.81%)p3.20(76.12%)d0.00(0.08%)	1.237272622	-0.121402106 Hartree
17	BD(1)H17(C1) 17s(100.00%)	0.757448704	0.126344340 Hartree
18	BD(1)C2(C3) 2s(34.02%)p1.94(65.93%)d0.00(0.05%)	1.008341252	0.004775904 Hartree
19	BD(1)C3(C2) 3s(35.88%)p1.79(64.07%)d0.00(0.06%)	0.989666586	0.015664351 Hartree
20	BD(1)C2(C7) 2s(34.16%)p1.93(65.79%)d0.00(0.05%)	1.008654325	0.005635682 Hartree
21	BD(1)C7(C2) 7s(35.92%)p1.78(64.02%)d0.00(0.06%)	0.989288217	0.016561292 Hartree
22	BD(2)C2(C7) 2s(0.01%)p1.00(99.96%)d0.00(0.04%)	1.033819302	-0.086074275 Hartree
23	BD(2)C7(C2) 7s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.996249944	-0.092754628 Hartree
24	BD(1)C3(C4) 3s(35.66%)p1.80(64.29%)d0.00(0.06%)	0.991164884	0.011799216 Hartree
25	BD(1)C4(C3) 4s(36.32%)p1.75(63.63%)d0.00(0.06%)	0.998767752	0.009309903 Hartree
26	BD(2)C3(C4) 3s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.995436969	-0.093013764 Hartree
27	BD(2)C4(C3) 4s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.064334734	-0.101673882 Hartree
28	BD(1)C3(H14) 3s(28.40%)p2.52(71.53%)d0.00(0.07%)	1.234290349	-0.116490593 Hartree
29	BD(1)H14(C3) 14s(100.00%)	0.760472887	0.136752100 Hartree
30	BD(1)C4(C5) 4s(34.77%)p1.87(65.17%)d0.00(0.06%)	0.981177611	0.005249598 Hartree
31	BD(1)C5(C4) 5s(35.43%)p1.82(64.53%)d0.00(0.04%)	1.016336563	-0.016426472 Hartree
32	BD(1)C4(H13) 4s(28.84%)p2.47(71.09%)d0.00(0.06%)	1.231295900	-0.120148120 Hartree
33	BD(1)H13(C4) 13s(100.00%)	0.762546175	0.129322472 Hartree
34	BD(1)C5(C6) 5s(35.49%)p1.82(64.47%)d0.00(0.04%)	1.016470708	-0.016006004 Hartree
35	BD(1)C6(C5) 6s(34.80%)p1.87(65.14%)d0.00(0.06%)	0.981038556	0.005906973 Hartree
36	BD(2)C5(C6) 5s(0.01%)p99.99(99.95%)d3.79(0.04%)	0.973199952	-0.095502049 Hartree
37	BD(2)C6(C5) 6s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.065488052	-0.101594503 Hartree
38	BD(1)C5(N10) 5s(28.90%)p2.46(71.02%)d0.00(0.08%)	0.816527302	-0.000055335 Hartree
39	BD(1)N10(C5) 10s(36.08%)p1.77(63.82%)d0.00(0.10%)	1.192733668	-0.246417250 Hartree
40	BD(1)C6(C7) 6s(36.28%)p1.75(63.66%)d0.00(0.06%)	0.998723028	0.009083036 Hartree
41	BD(1)C7(C6) 7s(35.60%)p1.81(64.34%)d0.00(0.06%)	0.991227429	0.011410321 Hartree
42	BD(1)C6(H9) 6s(28.84%)p2.46(71.09%)d0.00(0.06%)	1.231206796	-0.119911197 Hartree
43	BD(1)H9(C6) 9s(100.00%)	0.762562449	0.129438646 Hartree
44	BD(1)C7(H8) 7s(28.41%)p2.52(71.52%)d0.00(0.07%)	1.234304100	-0.116408968 Hartree
45	BD(1)H8(C7) 8s(100.00%)	0.760541416	0.137068938 Hartree
46	BD(1)N10(H11) 10s(25.07%)p2.98(74.80%)d0.00(0.13%)	1.397721520	-0.302039511 Hartree
47	BD(1)H11(N10) 11s(100.00%)	0.597713210	0.184009385 Hartree
48	BD(1)N10(H12) 10s(25.06%)p2.98(74.81%)d0.00(0.13%)	1.397673617	-0.302017253 Hartree
49	BD(1)H12(N10) 12s(100.00%)	0.597736391	0.183940317 Hartree
50	RY(1)C1 s(0.00%)p1.00(94.72%)d0.06(5.28%)	0.002669497	0.806257311 Hartree
51	RY(2)C1 s(0.04%)p99.99(41.52%)d99.99(58.44%)	0.000635271	1.547108488 Hartree
52	RY(3)C1 s(23.21%)p3.23(74.94%)d0.08(1.85%)	0.000230468	0.777376459 Hartree
53	RY(4)C1 s(10.92%)p4.36(47.62%)d3.80(41.46%)	0.000030032	1.617378797 Hartree
54	RY(5)C1 s(46.88%)p0.41(19.43%)d0.72(33.68%)	0.000011665	1.733609626 Hartree
55	RY(6)C1 s(32.40%)p0.20(6.51%)d1.89(61.09%)	0.000009510	2.278142748 Hartree
56	RY(7)C1 s(38.84%)p0.28(10.76%)d1.30(50.39%)	0.000007580	2.411007658 Hartree
57	RY(8)C1 s(1.77%)p2.16(3.82%)d53.36(94.41%)	0.000001488	2.022026565 Hartree
58	RY(9)C1 s(42.22%)p0.02(0.73%)d1.35(57.04%)	0.000002100	2.920774317 Hartree
59	RY(10)C1 s(3.72%)p0.06(0.21%)d25.82(96.07%)	0.000000280	2.107689301 Hartree
60	RY(1)C2 s(2.49%)p36.60(91.04%)d2.60(6.47%)	0.004323927	1.370435103 Hartree
61	RY(2)C2 s(0.01%)p99.99(96.14%)d99.99(3.85%)	0.003138111	1.031329665 Hartree
62	RY(3)C2 s(1.02%)p91.05(92.51%)d6.37(6.48%)	0.002022572	0.839084646 Hartree
63	RY(4)C2 s(0.00%)p1.00(0.13%)d99.99(99.87%)	0.000587872	1.998592967 Hartree
64	RY(5)C2 s(2.12%)p1.86(3.94%)d44.38(93.94%)	0.000229855	2.399636821 Hartree
65	RY(6)C2 s(14.32%)p0.50(7.09%)d5.49(78.58%)	0.000171466	1.778380863 Hartree
66	RY(7)C2 s(62.39%)p0.00(0.16%)d0.60(37.45%)	0.000139075	1.600138843 Hartree
67	RY(8)C2 s(91.18%)p0.01(1.23%)d0.08(7.59%)	0.000056746	3.880871366 Hartree
68	RY(9)C2 s(24.87%)p0.29(7.09%)d2.74(68.04%)	0.000010476	2.356940362 Hartree
69	RY(10)C2 s(1.67%)p0.46(0.77%)d58.51(97.57%)	0.000002570	2.396145419 Hartree
70	RY(1)C3 s(0.03%)p99.99(93.22%)d99.99(6.75%)	0.004689509	1.317560720 Hartree
71	RY(2)C3 s(0.08%)p99.99(98.06%)d23.11(1.86%)	0.002366085	0.815535268 Hartree
72	RY(3)C3 s(0.31%)p3.94(1.24%)d99.99(98.45%)	0.000794879	1.987506799 Hartree
73	RY(4)C3 s(0.98%)p92.24(90.44%)d8.75(8.58%)	0.000409118	0.772797598 Hartree
74	RY(5)C3 s(82.98%)p0.01(1.16%)d0.19(15.86%)	0.000203644	1.293869659 Hartree
75	RY(6)C3 s(15.77%)p0.10(1.54%)d5.24(82.69%)	0.000070322	2.214997052 Hartree
76	RY(7)C3 s(92.99%)p0.01(0.53%)d0.07(6.48%)	0.000027715	4.091420828 Hartree
77	RY(8)C3 s(5.09%)p1.21(6.18%)d17.43(88.73%)	0.000006264	2.308535033 Hartree
78	RY(9)C3 s(0.29%)p23.38(6.74%)d99.99(92.98%)	0.000005013	1.886603904 Hartree
79	RY(10)C3 s(1.54%)p0.68(1.06%)d63.05(97.40%)	0.000001501	2.387887437 Hartree
80	RY(1)C4 s(0.22%)p99.99(93.35%)d29.26(6.43%)	0.004242640	1.295822524 Hartree
81	RY(2)C4 s(0.06%)p99.99(98.24%)d29.76(1.71%)	0.002507362	0.809020064 Hartree
82	RY(3)C4 s(0.02%)p99.99(76.71%)d99.99(23.27%)	0.000699368	0.982916493 Hartree
83	RY(4)C4 s(1.50%)p13.46(20.20%)d52.16(78.30%)	0.000536524	1.716232378 Hartree
84	RY(5)C4 s(92.20%)p0.01(0.68%)d0.08(7.12%)	0.000215512	1.188763162 Hartree
85	RY(6)C4 s(9.50%)p0.19(1.79%)d9.34(88.71%)	0.000069624	2.383520347 Hartree
86	RY(7)C4 s(89.77%)p0.00(0.34%)d0.11(9.90%)	0.000026569	4.022932859 Hartree
87	RY(8)C4 s(5.13%)p0.53(2.72%)d17.97(92.15%)	0.000019423	1.975378878 Hartree
88	RY(9)C4 s(0.22%)p26.90(6.03%)d99.99(93.75%)	0.000008830	2.267793296 Hartree
89	RY(10)C4 s(1.46%)p0.06(0.09%)d67.30(98.45%)	0.000000531	2.417464488 Hartree
90	RY(1)C5 s(0.00%)p1.00(93.43%)d0.07(6.57%)	0.003981734	1.089628384 Hartree
91	RY(2)C5 s(2.42%)p36.60(88.74%)d3.64(8.83%)	0.003871695	1.262395017 Hartree
92	RY(3)C5 s(4.76%)p1.54(7.34%)d18.47(87.90%)	0.001955805	1.871954883 Hartree
93	RY(4)C5 s(15.37%)p4.49(69.00%)d1.02(15.63%)	0.000927046	1.132079486 Hartree
94	RY(5)C5 s(0.66%)p0.69(0.45%)d99.99(98.89%)	0.000719098	1.978204672 Hartree
95	RY(6)C5 s(0.01%)p1.00(6.58%)d14.21(93.42%)	0.000274868	2.390505521 Hartree
96	RY(7)C5 s(59.99%)p0.42(25.06%)d0.25(14.95%)	0.000157785	1.073706362 Hartree
97	RY(8)C5 s(46.23%)p0.16(7.39%)d1.00(46.38%)	0.000079237	2.509598503 Hartree
98	RY(9)C5 s(69.50%)p0.03(1.94%)d0.41(28.55%)	0.000043232	3.683542370 Hartree
99	RY(10)C5 s(1.22%)p0.08(0.10%)d80.67(98.67%)	0.000000200	2.380898596 Hartree
100	RY(1)C6 s(0.21%)p99.99(93.36%)d30.19(6.42%)	0.004246630	1.296167183 Hartree
101	RY(2)C6 s(0.06%)p99.99(98.27%)d28.01(1.67%)	0.002500567	0.808982387 Hartree
102	RY(3)C6 s(0.29%)p99.99(97.10%)d8.84(2.60%)	0.000681082	0.707464760 Hartree
103	RY(4)C6 s(0.88%)p0.06(0.05%)d99.99(99.07%)	0.000566062	1.992299419 Hartree
104	RY(5)C6 s(92.35%)p0.01(0.59%)d0.08(7.07%)	0.000211239	1.187021960 Hartree
105	RY(6)C6 s(9.69%)p0.18(1.75%)d9.14(88.57%)	0.000069357	2.382234861 Hartree
106	RY(7)C6 s(90.26%)p0.00(0.33%)d0.10(9.41%)	0.000026767	4.034989651 Hartree
107	RY(8)C6 s(4.57%)p0.57(2.59%)d20.31(92.84%)	0.000019585	1.963196002 Hartree
108	RY(9)C6 s(0.21%)p28.69(6.03%)d99.99(93.76%)	0.000008806	2.270201690 Hartree
109	RY(10)C6 s(1.54%)p0.05(0.08%)d63.94(98.38%)	0.000000603	2.417293936 Hartree
110	RY(1)C7 s(0.02%)p99.99(93.19%)d99.99(6.79%)	0.004674232	1.317103077 Hartree
111	RY(2)C7 s(0.08%)p99.99(98.20%)d20.20(1.71%)	0.002337231	0.812341613 Hartree
112	RY(3)C7 s(0.33%)p13.88(4.60%)d99.99(95.07%)	0.000813287	1.941834825 Hartree
113	RY(4)C7 s(0.68%)p99.99(87.73%)d16.99(11.59%)	0.000415943	0.813089104 Hartree
114	RY(5)C7 s(81.57%)p0.01(0.90%)d0.21(17.53%)	0.000195694	1.320854620 Hartree
115	RY(6)C7 s(16.76%)p0.09(1.50%)d4.88(81.75%)	0.000071543	2.190050079 Hartree
116	RY(7)C7 s(95.04%)p0.00(0.37%)d0.05(4.59%)	0.000027604	4.132977528 Hartree
117	RY(8)C7 s(3.56%)p1.79(6.37%)d25.30(90.07%)	0.000006454	2.079017525 Hartree
118	RY(9)C7 s(0.56%)p11.44(6.43%)d99.99(93.01%)	0.000005325	2.070736439 Hartree
119	RY(10)C7 s(1.45%)p0.60(0.87%)d67.16(97.67%)	0.000001690	2.396037524 Hartree
120	RY(1)H8 s(100.00%)	0.000884759	0.642867787 Hartree
121	RY(1)H9 s(100.00%)	0.000901483	0.638357689 Hartree
122	RY(1)N10 s(2.79%)p31.21(87.09%)d3.63(10.12%)	0.002169173	0.911065404 Hartree
123	RY(2)N10 s(0.00%)p1.00(90.74%)d0.10(9.26%)	0.001769678	1.199301378 Hartree
124	RY(3)N10 s(24.66%)p2.97(73.32%)d0.08(2.02%)	0.000112269	1.107329448 Hartree
125	RY(4)N10 s(0.00%)p1.00(4.83%)d19.71(95.17%)	0.000013364	2.237070846 Hartree
126	RY(5)N10 s(2.13%)p0.12(0.26%)d45.84(97.61%)	0.000011207	2.342670189 Hartree
127	RY(6)N10 s(57.03%)p0.27(15.65%)d0.48(27.32%)	0.000008355	1.832870171 Hartree
128	RY(7)N10 s(0.01%)p99.99(4.60%)d99.99(95.39%)	0.000006047	2.008881908 Hartree
129	RY(8)N10 s(15.09%)p0.89(13.41%)d4.74(71.50%)	0.000003591	1.770380252 Hartree
130	RY(9)N10 s(68.91%)p0.05(3.77%)d0.40(27.32%)	0.000000115	3.335770996 Hartree
131	RY(10)N10 s(29.51%)p0.22(6.64%)d2.16(63.85%)	0.000000348	2.149214823 Hartree
132	RY(1)H11 s(100.00%)	0.001191309	0.657230273 Hartree
133	RY(1)H12 s(100.00%)	0.001191511	0.657292334 Hartree
134	RY(1)H13 s(100.00%)	0.000903437	0.638183123 Hartree
135	RY(1)H14 s(100.00%)	0.000885765	0.640383454 Hartree
136	RY(1)H15 s(100.00%)	0.000744500	0.721459005 Hartree
137	RY(1)H16 s(100.00%)	0.000881208	0.715251542 Hartree
138	RY(1)H17 s(100.00%)	0.000710602	0.723882265 Hartree

Display Range		- / 138
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	2041	1.999995202	-10.533155979 Hartree
2	CR(1)C2	2042	1.999997020	-10.539162175 Hartree
3	CR(1)C3	2043	1.999996893	-10.538761628 Hartree
4	CR(1)C4	2044	1.999996866	-10.536346873 Hartree
5	CR(1)C5	2045	1.999996867	-10.580000335 Hartree
6	CR(1)C6	2046	1.999996867	-10.536017926 Hartree
7	CR(1)C7	2047	1.999996894	-10.538744502 Hartree
8	CR(1)N10	2048	1.999998946	-14.757317647 Hartree
9	LP(1)N10	2049	1.871453244	-0.335939055 Hartree
10	BD(1)C1-C2	2050, 2051	1.983862787	-0.593105007 Hartree
11	BD(1)C1-H15	2052, 2053	1.988267097	-0.528778108 Hartree
12	BD(1)C1-H16	2054, 2055	1.981695736	-0.526246443 Hartree
13	BD(1)C1-H17	2056, 2057	1.989847533	-0.529402220 Hartree
14	BD(1)C2-C3	2058, 2059	1.975864623	-0.641290477 Hartree
15	BD(1)C2-C7	2060, 2061	1.976054300	-0.641843291 Hartree
16	BD(2)C2-C7	2062, 2063	1.665029497	-0.268067300 Hartree
17	BD(1)C3-C4	2064, 2065	1.977720837	-0.647197886 Hartree
18	BD(2)C3-C4	2066, 2067	1.711847130	-0.277567014 Hartree
19	BD(1)C3-H14	2068, 2069	1.982319422	-0.540149889 Hartree
20	BD(1)C4-C5	2070, 2071	1.974977102	-0.655020024 Hartree
21	BD(1)C4-H13	2072, 2073	1.981694668	-0.544965101 Hartree
22	BD(1)C5-C6	2074, 2075	1.975014132	-0.655343958 Hartree
23	BD(2)C5-C6	2076, 2077	1.641394180	-0.274721094 Hartree
24	BD(1)C5-N10	2078, 2079	1.991936305	-0.759613688 Hartree
25	BD(1)C6-C7	2080, 2081	1.977662968	-0.646554288 Hartree
26	BD(1)C6-H9	2082, 2083	1.981639228	-0.544746668 Hartree
27	BD(1)C7-H8	2084, 2085	1.982325512	-0.540016588 Hartree
28	BD(1)N10-H11	2086, 2087	1.988510097	-0.666966243 Hartree
29	BD(1)N10-H12	2088, 2089	1.988470659	-0.666960070 Hartree
30	BD*(1)C1-C2		0.014911808	0.499760826 Hartree
31	BD*(1)C1-H15		0.005840250	0.533158268 Hartree
32	BD*(1)C1-H16		0.010100437	0.530583978 Hartree
33	BD*(1)C1-H17		0.004873794	0.534344454 Hartree
34	BD*(1)C2-C3		0.022143215	0.661730733 Hartree
35	BD*(1)C2-C7		0.021888242	0.664040264 Hartree
36	BD*(2)C2-C7		0.365039750	0.089238397 Hartree
37	BD*(1)C3-C4		0.012211800	0.668307005 Hartree
38	BD*(2)C3-C4		0.347924573	0.082879368 Hartree
39	BD*(1)C3-H14		0.012443814	0.560411396 Hartree
40	BD*(1)C4-C5		0.022537072	0.643843150 Hartree
41	BD*(1)C4-H13		0.012147407	0.554139453 Hartree
42	BD*(1)C5-C6		0.022495132	0.645244927 Hartree
43	BD*(2)C5-C6		0.397293825	0.077624542 Hartree
44	BD*(1)C5-N10		0.017324665	0.513141103 Hartree
45	BD*(1)C6-C7		0.012287489	0.667047645 Hartree
46	BD*(1)C6-H9		0.012130017	0.554274117 Hartree
47	BD*(1)C7-H8		0.012520004	0.560676558 Hartree
48	BD*(1)N10-H11		0.006924633	0.548936116 Hartree
49	BD*(1)N10-H12		0.006939348	0.548883135 Hartree
50	RY(1)C1	2090	0.002669497	0.806257311 Hartree
51	RY(2)C1	2091	0.000635271	1.547108488 Hartree
52	RY(3)C1	2092	0.000230468	0.777376459 Hartree
53	RY(4)C1	2093	0.000030032	1.617378797 Hartree
54	RY(5)C1	2094	0.000011665	1.733609626 Hartree
55	RY(6)C1	2095	0.000009510	2.278142748 Hartree
56	RY(7)C1	2096	0.000007580	2.411007658 Hartree
57	RY(8)C1	2097	0.000001488	2.022026565 Hartree
58	RY(9)C1	2098	0.000002100	2.920774317 Hartree
59	RY(10)C1	2099	0.000000280	2.107689301 Hartree
60	RY(1)C2	2100	0.004323927	1.370435103 Hartree
61	RY(2)C2	2101	0.003138111	1.031329665 Hartree
62	RY(3)C2	2102	0.002022572	0.839084646 Hartree
63	RY(4)C2	2103	0.000587872	1.998592967 Hartree
64	RY(5)C2	2104	0.000229855	2.399636821 Hartree
65	RY(6)C2	2105	0.000171466	1.778380863 Hartree
66	RY(7)C2	2106	0.000139075	1.600138843 Hartree
67	RY(8)C2	2107	0.000056746	3.880871366 Hartree
68	RY(9)C2	2108	0.000010476	2.356940362 Hartree
69	RY(10)C2	2109	0.000002570	2.396145419 Hartree
70	RY(1)C3	2110	0.004689509	1.317560720 Hartree
71	RY(2)C3	2111	0.002366085	0.815535268 Hartree
72	RY(3)C3	2112	0.000794879	1.987506799 Hartree
73	RY(4)C3	2113	0.000409118	0.772797598 Hartree
74	RY(5)C3	2114	0.000203644	1.293869659 Hartree
75	RY(6)C3	2115	0.000070322	2.214997052 Hartree
76	RY(7)C3	2116	0.000027715	4.091420828 Hartree
77	RY(8)C3	2117	0.000006264	2.308535033 Hartree
78	RY(9)C3	2118	0.000005013	1.886603904 Hartree
79	RY(10)C3	2119	0.000001501	2.387887437 Hartree
80	RY(1)C4	2120	0.004242640	1.295822524 Hartree
81	RY(2)C4	2121	0.002507362	0.809020064 Hartree
82	RY(3)C4	2122	0.000699368	0.982916493 Hartree
83	RY(4)C4	2123	0.000536524	1.716232378 Hartree
84	RY(5)C4	2124	0.000215512	1.188763162 Hartree
85	RY(6)C4	2125	0.000069624	2.383520347 Hartree
86	RY(7)C4	2126	0.000026569	4.022932859 Hartree
87	RY(8)C4	2127	0.000019423	1.975378878 Hartree
88	RY(9)C4	2128	0.000008830	2.267793296 Hartree
89	RY(10)C4	2129	0.000000531	2.417464488 Hartree
90	RY(1)C5	2130	0.003981734	1.089628384 Hartree
91	RY(2)C5	2131	0.003871695	1.262395017 Hartree
92	RY(3)C5	2132	0.001955805	1.871954883 Hartree
93	RY(4)C5	2133	0.000927046	1.132079486 Hartree
94	RY(5)C5	2134	0.000719098	1.978204672 Hartree
95	RY(6)C5	2135	0.000274868	2.390505521 Hartree
96	RY(7)C5	2136	0.000157785	1.073706362 Hartree
97	RY(8)C5	2137	0.000079237	2.509598503 Hartree
98	RY(9)C5	2138	0.000043232	3.683542370 Hartree
99	RY(10)C5	2139	0.000000200	2.380898596 Hartree
100	RY(1)C6	2140	0.004246630	1.296167183 Hartree
101	RY(2)C6	2141	0.002500567	0.808982387 Hartree
102	RY(3)C6	2142	0.000681082	0.707464760 Hartree
103	RY(4)C6	2143	0.000566062	1.992299419 Hartree
104	RY(5)C6	2144	0.000211239	1.187021960 Hartree
105	RY(6)C6	2145	0.000069357	2.382234861 Hartree
106	RY(7)C6	2146	0.000026767	4.034989651 Hartree
107	RY(8)C6	2147	0.000019585	1.963196002 Hartree
108	RY(9)C6	2148	0.000008806	2.270201690 Hartree
109	RY(10)C6	2149	0.000000603	2.417293936 Hartree
110	RY(1)C7	2150	0.004674232	1.317103077 Hartree
111	RY(2)C7	2151	0.002337231	0.812341613 Hartree
112	RY(3)C7	2152	0.000813287	1.941834825 Hartree
113	RY(4)C7	2153	0.000415943	0.813089104 Hartree
114	RY(5)C7	2154	0.000195694	1.320854620 Hartree
115	RY(6)C7	2155	0.000071543	2.190050079 Hartree
116	RY(7)C7	2156	0.000027604	4.132977528 Hartree
117	RY(8)C7	2157	0.000006454	2.079017525 Hartree
118	RY(9)C7	2158	0.000005325	2.070736439 Hartree
119	RY(10)C7	2159	0.000001690	2.396037524 Hartree
120	RY(1)H8	2160	0.000884759	0.642867787 Hartree
121	RY(1)H9	2161	0.000901483	0.638357689 Hartree
122	RY(1)N10	2162	0.002169173	0.911065404 Hartree
123	RY(2)N10	2163	0.001769678	1.199301378 Hartree
124	RY(3)N10	2164	0.000112269	1.107329448 Hartree
125	RY(4)N10	2165	0.000013364	2.237070846 Hartree
126	RY(5)N10	2166	0.000011207	2.342670189 Hartree
127	RY(6)N10	2167	0.000008355	1.832870171 Hartree
128	RY(7)N10	2168	0.000006047	2.008881908 Hartree
129	RY(8)N10	2169	0.000003591	1.770380252 Hartree
130	RY(9)N10	2170	0.000000115	3.335770996 Hartree
131	RY(10)N10	2171	0.000000348	2.149214823 Hartree
132	RY(1)H11	2172	0.001191309	0.657230273 Hartree
133	RY(1)H12	2173	0.001191511	0.657292334 Hartree
134	RY(1)H13	2174	0.000903437	0.638183123 Hartree
135	RY(1)H14	2175	0.000885765	0.640383454 Hartree
136	RY(1)H15	2176	0.000744500	0.721459005 Hartree
137	RY(1)H16	2177	0.000881208	0.715251542 Hartree
138	RY(1)H17	2178	0.000710602	0.723882265 Hartree

IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD