WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C4H5N
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-210.165890499 Hartree
Dipole Moment	1.9102 Debye
Server	chem344 (2181000)
CPU time	13.3 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	N	-0.548501
2	C	0.025642
3	C	-0.174608
4	C	-0.174608
5	C	0.025643
6	H	0.138261
7	H	0.120627
8	H	0.120627
9	H	0.138261
10	H	0.328658

Molecular Orbitals

Display Range		- / 85
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-14.37344 Hartree
2	-	2	-10.19682 Hartree
3	-	2	-10.19680 Hartree
4	-	2	-10.16052 Hartree
5	-	2	-10.16008 Hartree
6	-	2	-0.96374 Hartree
7	-	2	-0.76099 Hartree
8	-	2	-0.70958 Hartree
9	-	2	-0.58141 Hartree
10	-	2	-0.55476 Hartree
11	-	2	-0.53575 Hartree
12	-	2	-0.42105 Hartree
13	-	2	-0.41494 Hartree
14	-	2	-0.39351 Hartree
15	-	2	-0.37997 Hartree
16	-	2	-0.36473 Hartree
17	-	2	-0.23222 Hartree
18	-	2	-0.20154 Hartree
19	-	0	0.05093 Hartree
20	-	0	0.07928 Hartree
21	-	0	0.09686 Hartree
22	-	0	0.14139 Hartree
23	-	0	0.16481 Hartree
24	-	0	0.17228 Hartree
25	-	0	0.18326 Hartree
26	-	0	0.24157 Hartree
27	-	0	0.24556 Hartree
28	-	0	0.34143 Hartree
29	-	0	0.37236 Hartree
30	-	0	0.45549 Hartree
31	-	0	0.54427 Hartree
32	-	0	0.55797 Hartree
33	-	0	0.58191 Hartree
34	-	0	0.60574 Hartree
35	-	0	0.60909 Hartree
36	-	0	0.61846 Hartree
37	-	0	0.63404 Hartree
38	-	0	0.63658 Hartree
39	-	0	0.65167 Hartree
40	-	0	0.69690 Hartree
41	-	0	0.77708 Hartree
42	-	0	0.81954 Hartree
43	-	0	0.83378 Hartree
44	-	0	0.86070 Hartree
45	-	0	0.86561 Hartree
46	-	0	0.91891 Hartree
47	-	0	0.93061 Hartree
48	-	0	0.94025 Hartree
49	-	0	0.99122 Hartree
50	-	0	1.14457 Hartree
51	-	0	1.16659 Hartree
52	-	0	1.25438 Hartree
53	-	0	1.29367 Hartree
54	-	0	1.34993 Hartree
55	-	0	1.37443 Hartree
56	-	0	1.40140 Hartree
57	-	0	1.49910 Hartree
58	-	0	1.50920 Hartree
59	-	0	1.55503 Hartree
60	-	0	1.55718 Hartree
61	-	0	1.79886 Hartree
62	-	0	1.88306 Hartree
63	-	0	1.99894 Hartree
64	-	0	2.01565 Hartree
65	-	0	2.05261 Hartree
66	-	0	2.11522 Hartree
67	-	0	2.21840 Hartree
68	-	0	2.24462 Hartree
69	-	0	2.25873 Hartree
70	-	0	2.26628 Hartree
71	-	0	2.33602 Hartree
72	-	0	2.34351 Hartree
73	-	0	2.56153 Hartree
74	-	0	2.60350 Hartree
75	-	0	2.64028 Hartree
76	-	0	2.69807 Hartree
77	-	0	2.69866 Hartree
78	-	0	2.97043 Hartree
79	-	0	3.00903 Hartree
80	-	0	3.02001 Hartree
81	-	0	3.91269 Hartree
82	-	0	4.12965 Hartree
83	-	0	4.14058 Hartree
84	-	0	4.34835 Hartree
85	-	0	4.47819 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	N	-0.55528
2	C	-0.07882
3	C	-0.32505
4	C	-0.32505
5	C	-0.07882
6	H	0.22830
7	H	0.23908
8	H	0.23908
9	H	0.22830
10	H	0.42827

Natural Atomic Orbitals

Display Range		- / 85
Orbital	Description	Occupancy	Energy	Actions
1	N1 Cor(1s)	1.999370455	-14.204033765 Hartree
2	N1 Val(2s)	1.245803178	-0.520559619 Hartree
3	N1 Ryd(3s)	0.000248432	1.666245964 Hartree
4	N1 Ryd(4s)	0.000045469	3.619041103 Hartree
5	N1 Val(2p)	1.401505356	-0.242961565 Hartree
6	N1 Ryd(3p)	0.003426497	1.372385215 Hartree
7	N1 Val(2p)	1.304071191	-0.227728210 Hartree
8	N1 Ryd(3p)	0.001995902	0.949136807 Hartree
9	N1 Val(2p)	1.592448372	-0.242056161 Hartree
10	N1 Ryd(3p)	0.001435463	0.764680047 Hartree
11	N1 Ryd(3d)	0.000919283	2.440615630 Hartree
12	N1 Ryd(3d)	0.000422733	1.770091152 Hartree
13	N1 Ryd(3d)	0.001045120	1.879692024 Hartree
14	N1 Ryd(3d)	0.001196987	2.308157799 Hartree
15	N1 Ryd(3d)	0.001347751	2.203311966 Hartree
16	C2 Cor(1s)	1.999128135	-10.062685498 Hartree
17	C2 Val(2s)	0.933983507	-0.155729644 Hartree
18	C2 Ryd(3s)	0.001244605	0.914412949 Hartree
19	C2 Ryd(4s)	0.000093823	4.164753056 Hartree
20	C2 Val(2p)	0.998256128	-0.024859577 Hartree
21	C2 Ryd(3p)	0.005506149	0.674000669 Hartree
22	C2 Val(2p)	1.031392569	-0.017979702 Hartree
23	C2 Ryd(3p)	0.004161936	0.953199241 Hartree
24	C2 Val(2p)	1.097435499	-0.098614136 Hartree
25	C2 Ryd(3p)	0.002851156	0.603159612 Hartree
26	C2 Ryd(3d)	0.001556795	2.403166051 Hartree
27	C2 Ryd(3d)	0.000941559	1.942202818 Hartree
28	C2 Ryd(3d)	0.000640370	1.885575032 Hartree
29	C2 Ryd(3d)	0.000844364	2.350139945 Hartree
30	C2 Ryd(3d)	0.000785620	2.271232758 Hartree
31	C3 Cor(1s)	1.999077545	-10.017895634 Hartree
32	C3 Val(2s)	0.968784817	-0.149559448 Hartree
33	C3 Ryd(3s)	0.000532201	1.140465337 Hartree
34	C3 Ryd(4s)	0.000045917	4.151699115 Hartree
35	C3 Val(2p)	1.148904885	-0.030860180 Hartree
36	C3 Ryd(3p)	0.004238054	0.933422766 Hartree
37	C3 Val(2p)	1.096756351	-0.023577144 Hartree
38	C3 Ryd(3p)	0.003731387	0.827463799 Hartree
39	C3 Val(2p)	1.098139473	-0.079715566 Hartree
40	C3 Ryd(3p)	0.001153336	0.634052540 Hartree
41	C3 Ryd(3d)	0.000948455	2.320659971 Hartree
42	C3 Ryd(3d)	0.000623311	1.892256809 Hartree
43	C3 Ryd(3d)	0.000539467	1.902035760 Hartree
44	C3 Ryd(3d)	0.000774073	2.412699002 Hartree
45	C3 Ryd(3d)	0.000802677	2.273795451 Hartree
46	C4 Cor(1s)	1.999077545	-10.017895626 Hartree
47	C4 Val(2s)	0.968784811	-0.149559438 Hartree
48	C4 Ryd(3s)	0.000532201	1.140465373 Hartree
49	C4 Ryd(4s)	0.000045917	4.151699106 Hartree
50	C4 Val(2p)	1.148904865	-0.030860167 Hartree
51	C4 Ryd(3p)	0.004238054	0.933422786 Hartree
52	C4 Val(2p)	1.096756338	-0.023577138 Hartree
53	C4 Ryd(3p)	0.003731387	0.827463810 Hartree
54	C4 Val(2p)	1.098139553	-0.079715565 Hartree
55	C4 Ryd(3p)	0.001153336	0.634052544 Hartree
56	C4 Ryd(3d)	0.000948455	2.320660004 Hartree
57	C4 Ryd(3d)	0.000623311	1.892256832 Hartree
58	C4 Ryd(3d)	0.000539467	1.902035778 Hartree
59	C4 Ryd(3d)	0.000774073	2.412699031 Hartree
60	C4 Ryd(3d)	0.000802677	2.273795473 Hartree
61	C5 Cor(1s)	1.999128135	-10.062685473 Hartree
62	C5 Val(2s)	0.933983451	-0.155729590 Hartree
63	C5 Ryd(3s)	0.001244606	0.914412970 Hartree
64	C5 Ryd(4s)	0.000093823	4.164752910 Hartree
65	C5 Val(2p)	0.998256159	-0.024859561 Hartree
66	C5 Ryd(3p)	0.005506151	0.674000688 Hartree
67	C5 Val(2p)	1.031392624	-0.017979700 Hartree
68	C5 Ryd(3p)	0.004161937	0.953199226 Hartree
69	C5 Val(2p)	1.097435391	-0.098614126 Hartree
70	C5 Ryd(3p)	0.002851156	0.603159598 Hartree
71	C5 Ryd(3d)	0.001556795	2.403166137 Hartree
72	C5 Ryd(3d)	0.000941559	1.942202841 Hartree
73	C5 Ryd(3d)	0.000640370	1.885575082 Hartree
74	C5 Ryd(3d)	0.000844364	2.350139983 Hartree
75	C5 Ryd(3d)	0.000785620	2.271232777 Hartree
76	H6 Val(1s)	0.771138362	0.091687988 Hartree
77	H6 Ryd(2s)	0.000563150	0.555145588 Hartree
78	H7 Val(1s)	0.760471334	0.115336318 Hartree
79	H7 Ryd(2s)	0.000446403	0.576634757 Hartree
80	H8 Val(1s)	0.760471330	0.115336314 Hartree
81	H8 Ryd(2s)	0.000446403	0.576634751 Hartree
82	H9 Val(1s)	0.771138357	0.091687997 Hartree
83	H9 Ryd(2s)	0.000563149	0.555145579 Hartree
84	H10 Val(1s)	0.570377734	0.136245170 Hartree
85	H10 Ryd(2s)	0.001353298	0.538341914 Hartree

Natural Hybrid Orbitals

Display Range		- / 85
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)N1 s(100.00%)	1.999370455	-14.204033765 Hartree
2	CR(1)C2 s(100.00%)	1.999128135	-10.062685498 Hartree
3	CR(1)C3 s(100.00%)	1.999077545	-10.017895634 Hartree
4	CR(1)C4 s(100.00%)	1.999077545	-10.017895626 Hartree
5	CR(1)C5 s(100.00%)	1.999128135	-10.062685473 Hartree
6	LP(1)N1 s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.592805094	-0.242389920 Hartree
7	BD(1)N1(C2) 1s(35.55%)p1.81(64.38%)d0.00(0.07%)	1.259945530	-0.310651271 Hartree
8	BD(1)C2(N1) 2s(27.40%)p2.64(72.46%)d0.00(0.14%)	0.742847897	0.009081476 Hartree
9	BD(1)N1(C5) 1s(35.55%)p1.81(64.38%)d0.00(0.07%)	1.259945503	-0.310651269 Hartree
10	BD(1)C5(N1) 5s(27.40%)p2.64(72.46%)d0.00(0.14%)	0.742847918	0.009081558 Hartree
11	BD(1)N1(H10) 1s(28.69%)p2.48(71.23%)d0.00(0.07%)	1.436717214	-0.362137008 Hartree
12	BD(1)H10(N1) 10s(100.00%)	0.570365812	0.139151035 Hartree
13	BD(1)C2(C3) 2s(38.54%)p1.59(61.40%)d0.00(0.06%)	0.999457936	-0.032780900 Hartree
14	BD(1)C3(C2) 3s(34.16%)p1.93(65.77%)d0.00(0.07%)	0.990917535	-0.025791921 Hartree
15	BD(2)C2(C3) 2s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.098740509	-0.100747894 Hartree
16	BD(2)C3(C2) 3s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.099188667	-0.081061660 Hartree
17	BD(1)C2(H9) 2s(34.02%)p1.94(65.91%)d0.00(0.07%)	1.228758674	-0.144313878 Hartree
18	BD(1)H9(C2) 9s(100.00%)	0.771137302	0.092313175 Hartree
19	BD(1)C3(C4) 3s(33.61%)p1.97(66.32%)d0.00(0.06%)	0.992664770	-0.033596104 Hartree
20	BD(1)C4(C3) 4s(33.61%)p1.97(66.32%)d0.00(0.06%)	0.992664759	-0.033596099 Hartree
21	BD(1)C3(H8) 3s(32.10%)p2.11(67.83%)d0.00(0.07%)	1.236496927	-0.125094586 Hartree
22	BD(1)H8(C3) 8s(100.00%)	0.760471167	0.115585920 Hartree
23	BD(1)C4(C5) 4s(34.16%)p1.93(65.77%)d0.00(0.07%)	0.990917511	-0.025791904 Hartree
24	BD(1)C5(C4) 5s(38.54%)p1.59(61.40%)d0.00(0.06%)	0.999457956	-0.032780904 Hartree
25	BD(2)C4(C5) 4s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.099188747	-0.081061659 Hartree
26	BD(2)C5(C4) 5s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.098740401	-0.100747886 Hartree
27	BD(1)C4(H7) 4s(32.10%)p2.11(67.83%)d0.00(0.07%)	1.236496924	-0.125094577 Hartree
28	BD(1)H7(C4) 7s(100.00%)	0.760471171	0.115585924 Hartree
29	BD(1)C5(H6) 5s(34.02%)p1.94(65.91%)d0.00(0.07%)	1.228758665	-0.144313873 Hartree
30	BD(1)H6(C5) 6s(100.00%)	0.771137308	0.092313166 Hartree
31	RY(1)N1 s(0.09%)p99.99(79.45%)d99.99(20.46%)	0.002430993	1.707056864 Hartree
32	RY(2)N1 s(0.00%)p1.00(82.06%)d0.22(17.94%)	0.001501473	0.890396855 Hartree
33	RY(3)N1 s(0.00%)p1.00(95.53%)d0.05(4.47%)	0.001095341	1.076148266 Hartree
34	RY(4)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.001045120	1.879692024 Hartree
35	RY(5)N1 s(83.25%)p0.03(2.22%)d0.17(14.53%)	0.000282486	1.425848820 Hartree
36	RY(6)N1 s(0.00%)p1.00(4.53%)d21.07(95.47%)	0.000069156	2.304958636 Hartree
37	RY(7)N1 s(14.37%)p1.10(15.86%)d4.85(69.77%)	0.000042820	2.065601354 Hartree
38	RY(8)N1 s(82.05%)p0.01(0.43%)d0.21(17.52%)	0.000022449	3.541669120 Hartree
39	RY(9)N1 s(20.45%)p0.10(1.98%)d3.79(77.57%)	0.000008553	2.429801579 Hartree
40	RY(10)N1 s(0.00%)p1.00(17.95%)d4.57(82.05%)	0.000000000	1.644708102 Hartree
41	RY(1)C2 s(2.65%)p31.63(83.89%)d5.07(13.45%)	0.004078142	1.229058938 Hartree
42	RY(2)C2 s(0.00%)p1.00(72.12%)d0.39(27.88%)	0.002223045	0.961999246 Hartree
43	RY(3)C2 s(2.70%)p35.31(95.46%)d0.68(1.84%)	0.001943940	0.635709832 Hartree
44	RY(4)C2 s(0.00%)p1.00(17.94%)d4.57(82.06%)	0.000905030	1.698912645 Hartree
45	RY(5)C2 s(90.75%)p0.03(2.69%)d0.07(6.56%)	0.000472270	1.008056393 Hartree
46	RY(6)C2 s(3.98%)p0.25(1.00%)d23.90(95.02%)	0.000183376	2.430774787 Hartree
47	RY(7)C2 s(72.10%)p0.04(2.65%)d0.35(25.25%)	0.000063837	3.620301303 Hartree
48	RY(8)C2 s(2.93%)p2.47(7.24%)d30.70(89.84%)	0.000016532	2.199404299 Hartree
49	RY(9)C2 s(24.93%)p0.29(7.31%)d2.72(67.76%)	0.000002894	2.577043494 Hartree
50	RY(10)C2 s(0.00%)p1.00(10.00%)d9.00(90.00%)	0.000000000	1.772159329 Hartree
51	RY(1)C3 s(5.61%)p15.10(84.70%)d1.73(9.69%)	0.003392030	1.274880064 Hartree
52	RY(2)C3 s(0.11%)p99.99(99.20%)d6.59(0.69%)	0.001775311	0.705276352 Hartree
53	RY(3)C3 s(0.00%)p1.00(16.13%)d5.20(83.87%)	0.000705133	1.714724052 Hartree
54	RY(4)C3 s(0.00%)p1.00(70.35%)d0.42(29.65%)	0.000561786	0.990532705 Hartree
55	RY(5)C3 s(82.59%)p0.02(1.76%)d0.19(15.65%)	0.000141576	1.173077324 Hartree
56	RY(6)C3 s(26.32%)p0.20(5.20%)d2.60(68.48%)	0.000070603	2.576130099 Hartree
57	RY(7)C3 s(36.00%)p0.03(1.09%)d1.75(62.91%)	0.000040704	3.054531250 Hartree
58	RY(8)C3 s(30.36%)p0.13(3.85%)d2.17(65.79%)	0.000016307	2.775893728 Hartree
59	RY(9)C3 s(19.13%)p0.22(4.28%)d4.00(76.59%)	0.000003051	2.480902465 Hartree
60	RY(10)C3 s(0.00%)p1.00(13.59%)d6.36(86.41%)	0.000000000	1.724434446 Hartree
61	RY(1)C4 s(5.61%)p15.10(84.70%)d1.73(9.69%)	0.003392031	1.274880124 Hartree
62	RY(2)C4 s(0.11%)p99.99(99.20%)d6.59(0.69%)	0.001775311	0.705276305 Hartree
63	RY(3)C4 s(0.00%)p1.00(16.13%)d5.20(83.87%)	0.000705133	1.714721955 Hartree
64	RY(4)C4 s(0.00%)p1.00(70.35%)d0.42(29.65%)	0.000561787	0.990534747 Hartree
65	RY(5)C4 s(82.59%)p0.02(1.76%)d0.19(15.65%)	0.000141576	1.173077122 Hartree
66	RY(6)C4 s(26.32%)p0.20(5.20%)d2.60(68.48%)	0.000070603	2.576130147 Hartree
67	RY(7)C4 s(36.00%)p0.03(1.09%)d1.75(62.91%)	0.000040704	3.054531157 Hartree
68	RY(8)C4 s(30.36%)p0.13(3.85%)d2.17(65.79%)	0.000016307	2.775894203 Hartree
69	RY(9)C4 s(19.13%)p0.22(4.28%)d4.00(76.59%)	0.000003051	2.480902362 Hartree
70	RY(10)C4 s(0.00%)p1.00(13.59%)d6.36(86.41%)	0.000000000	1.724434546 Hartree
71	RY(1)C5 s(2.65%)p31.63(83.89%)d5.07(13.45%)	0.004078142	1.229059006 Hartree
72	RY(2)C5 s(0.00%)p1.00(72.12%)d0.39(27.88%)	0.002223046	0.961999706 Hartree
73	RY(3)C5 s(2.70%)p35.31(95.46%)d0.68(1.84%)	0.001943941	0.635709759 Hartree
74	RY(4)C5 s(0.00%)p1.00(17.94%)d4.57(82.06%)	0.000905030	1.698912219 Hartree
75	RY(5)C5 s(90.75%)p0.03(2.69%)d0.07(6.56%)	0.000472270	1.008056396 Hartree
76	RY(6)C5 s(3.98%)p0.25(1.00%)d23.90(95.02%)	0.000183376	2.430775066 Hartree
77	RY(7)C5 s(72.10%)p0.04(2.65%)d0.35(25.25%)	0.000063837	3.620301271 Hartree
78	RY(8)C5 s(2.93%)p2.47(7.24%)d30.70(89.84%)	0.000016532	2.199404230 Hartree
79	RY(9)C5 s(24.93%)p0.29(7.31%)d2.72(67.76%)	0.000002894	2.577043331 Hartree
80	RY(10)C5 s(0.00%)p1.00(10.00%)d9.00(90.00%)	0.000000000	1.772159356 Hartree
81	RY(1)H6 s(100.00%)	0.000564204	0.554520411 Hartree
82	RY(1)H7 s(100.00%)	0.000446566	0.576385152 Hartree
83	RY(1)H8 s(100.00%)	0.000446566	0.576385145 Hartree
84	RY(1)H9 s(100.00%)	0.000564204	0.554520401 Hartree
85	RY(1)H10 s(100.00%)	0.001365220	0.535436049 Hartree

Natural Bond Orbitals

Display Range		- / 85
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)N1	1	1.999370455	-14.204033765 Hartree
2	CR(1)C2	2	1.999128135	-10.062685498 Hartree
3	CR(1)C3	3	1.999077545	-10.017895634 Hartree
4	CR(1)C4	4	1.999077545	-10.017895626 Hartree
5	CR(1)C5	5	1.999128135	-10.062685473 Hartree
6	LP(1)N1	6	1.592805094	-0.242389920 Hartree
7	BD(1)N1-C2	7, 8	1.987533642	-0.778450406 Hartree
8	BD(1)N1-C5	9, 10	1.987533646	-0.778450577 Hartree
9	BD(1)N1-H10	11, 12	1.992107225	-0.677759365 Hartree
10	BD(1)C2-C3	13, 14	1.980122016	-0.670594591 Hartree
11	BD(2)C2-C3	15, 16	1.856352215	-0.234179358 Hartree
12	BD(1)C2-H9	17, 18	1.987224504	-0.535308367 Hartree
13	BD(1)C3-C4	19, 20	1.974507539	-0.626585805 Hartree
14	BD(1)C3-H8	21, 22	1.985400205	-0.509061971 Hartree
15	BD(1)C4-C5	23, 24	1.980122009	-0.670594585 Hartree
16	BD(2)C4-C5	25, 26	1.856352161	-0.234179352 Hartree
17	BD(1)C4-H7	27, 28	1.985400207	-0.509061963 Hartree
18	BD(1)C5-H6	29, 30	1.987224495	-0.535308359 Hartree
19	BD*(1)N1-C2		0.015259785	0.476880611 Hartree
20	BD*(1)N1-C5		0.015259775	0.476880866 Hartree
21	BD*(1)N1-H10		0.014975801	0.454773392 Hartree
22	BD*(1)C2-C3		0.010253454	0.612021771 Hartree
23	BD*(2)C2-C3		0.341576961	0.052369804 Hartree
24	BD*(1)C2-H9		0.012671472	0.483307663 Hartree
25	BD*(1)C3-C4		0.010821990	0.559393603 Hartree
26	BD*(1)C3-H8		0.011567888	0.499553304 Hartree
27	BD*(1)C4-C5		0.010253458	0.612021777 Hartree
28	BD*(2)C4-C5		0.341576987	0.052369808 Hartree
29	BD*(1)C4-H7		0.011567888	0.499553309 Hartree
30	BD*(1)C5-H6		0.012671478	0.483307652 Hartree
31	RY(1)N1	31	0.002430993	1.707056864 Hartree
32	RY(2)N1	32	0.001501473	0.890396855 Hartree
33	RY(3)N1	33	0.001095341	1.076148266 Hartree
34	RY(4)N1	34	0.001045120	1.879692024 Hartree
35	RY(5)N1	35	0.000282486	1.425848820 Hartree
36	RY(6)N1	36	0.000069156	2.304958636 Hartree
37	RY(7)N1	37	0.000042820	2.065601354 Hartree
38	RY(8)N1	38	0.000022449	3.541669120 Hartree
39	RY(9)N1	39	0.000008553	2.429801579 Hartree
40	RY(10)N1	40	0.000000000	1.644708102 Hartree
41	RY(1)C2	41	0.004078142	1.229058938 Hartree
42	RY(2)C2	42	0.002223045	0.961999246 Hartree
43	RY(3)C2	43	0.001943940	0.635709832 Hartree
44	RY(4)C2	44	0.000905030	1.698912645 Hartree
45	RY(5)C2	45	0.000472270	1.008056393 Hartree
46	RY(6)C2	46	0.000183376	2.430774787 Hartree
47	RY(7)C2	47	0.000063837	3.620301303 Hartree
48	RY(8)C2	48	0.000016532	2.199404299 Hartree
49	RY(9)C2	49	0.000002894	2.577043494 Hartree
50	RY(10)C2	50	0.000000000	1.772159329 Hartree
51	RY(1)C3	51	0.003392030	1.274880064 Hartree
52	RY(2)C3	52	0.001775311	0.705276352 Hartree
53	RY(3)C3	53	0.000705133	1.714724052 Hartree
54	RY(4)C3	54	0.000561786	0.990532705 Hartree
55	RY(5)C3	55	0.000141576	1.173077324 Hartree
56	RY(6)C3	56	0.000070603	2.576130099 Hartree
57	RY(7)C3	57	0.000040704	3.054531250 Hartree
58	RY(8)C3	58	0.000016307	2.775893728 Hartree
59	RY(9)C3	59	0.000003051	2.480902465 Hartree
60	RY(10)C3	60	0.000000000	1.724434446 Hartree
61	RY(1)C4	61	0.003392031	1.274880124 Hartree
62	RY(2)C4	62	0.001775311	0.705276305 Hartree
63	RY(3)C4	63	0.000705133	1.714721955 Hartree
64	RY(4)C4	64	0.000561787	0.990534747 Hartree
65	RY(5)C4	65	0.000141576	1.173077122 Hartree
66	RY(6)C4	66	0.000070603	2.576130147 Hartree
67	RY(7)C4	67	0.000040704	3.054531157 Hartree
68	RY(8)C4	68	0.000016307	2.775894203 Hartree
69	RY(9)C4	69	0.000003051	2.480902362 Hartree
70	RY(10)C4	70	0.000000000	1.724434546 Hartree
71	RY(1)C5	71	0.004078142	1.229059006 Hartree
72	RY(2)C5	72	0.002223046	0.961999706 Hartree
73	RY(3)C5	73	0.001943941	0.635709759 Hartree
74	RY(4)C5	74	0.000905030	1.698912219 Hartree
75	RY(5)C5	75	0.000472270	1.008056396 Hartree
76	RY(6)C5	76	0.000183376	2.430775066 Hartree
77	RY(7)C5	77	0.000063837	3.620301271 Hartree
78	RY(8)C5	78	0.000016532	2.199404230 Hartree
79	RY(9)C5	79	0.000002894	2.577043331 Hartree
80	RY(10)C5	80	0.000000000	1.772159356 Hartree
81	RY(1)H6	81	0.000564204	0.554520411 Hartree
82	RY(1)H7	82	0.000446566	0.576385152 Hartree
83	RY(1)H8	83	0.000446566	0.576385145 Hartree
84	RY(1)H9	84	0.000564204	0.554520401 Hartree
85	RY(1)H10	85	0.001365220	0.535436049 Hartree

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