WebMO Job Summary

Overview

Quantity	Value
Route	#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent=Water)
Stoichiometry	C5H11(1-)
Symmetry	CS
Basis	6-31G(d)
RHF Energy	-195.711497914 Hartree
MP2 Energy	-196.37669976186 Hartree
Dipole Moment	2.0404 Debye
Server	batch (360135)
CPU time	14.1 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.456766
2	C	-0.246562
3	C	-0.502438
4	C	-0.246562
5	C	-0.456766
6	H	0.118883
7	H	0.123928
8	H	0.122446
9	H	0.074213
10	H	0.035750
11	H	-0.041344
12	H	0.074213
13	H	0.035750
14	H	0.118883
15	H	0.122446
16	H	0.123928

Molecular Orbitals

Display Range		- / 97
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-11.18545 Hartree
2	-	2	-11.18545 Hartree
3	-	2	-11.17080 Hartree
4	-	2	-11.17079 Hartree
5	-	2	-11.08123 Hartree
6	-	2	-1.01055 Hartree
7	-	2	-0.97305 Hartree
8	-	2	-0.86011 Hartree
9	-	2	-0.77290 Hartree
10	-	2	-0.69049 Hartree
11	-	2	-0.57688 Hartree
12	-	2	-0.55602 Hartree
13	-	2	-0.55355 Hartree
14	-	2	-0.51694 Hartree
15	-	2	-0.49380 Hartree
16	-	2	-0.46492 Hartree
17	-	2	-0.45003 Hartree
18	-	2	-0.42858 Hartree
19	-	2	-0.38299 Hartree
20	-	2	-0.37932 Hartree
21	-	2	-0.19595 Hartree
22	-	0	0.26495 Hartree
23	-	0	0.26808 Hartree
24	-	0	0.30014 Hartree
25	-	0	0.30874 Hartree
26	-	0	0.33359 Hartree
27	-	0	0.34309 Hartree
28	-	0	0.34443 Hartree
29	-	0	0.36786 Hartree
30	-	0	0.37646 Hartree
31	-	0	0.37764 Hartree
32	-	0	0.37953 Hartree
33	-	0	0.43166 Hartree
34	-	0	0.48015 Hartree
35	-	0	0.51259 Hartree
36	-	0	0.51279 Hartree
37	-	0	0.73658 Hartree
38	-	0	0.76998 Hartree
39	-	0	0.78440 Hartree
40	-	0	0.78536 Hartree
41	-	0	0.79955 Hartree
42	-	0	0.85525 Hartree
43	-	0	0.90924 Hartree
44	-	0	0.93518 Hartree
45	-	0	0.98372 Hartree
46	-	0	0.98500 Hartree
47	-	0	0.99374 Hartree
48	-	0	1.01871 Hartree
49	-	0	1.10357 Hartree
50	-	0	1.12583 Hartree
51	-	0	1.15269 Hartree
52	-	0	1.18548 Hartree
53	-	0	1.19020 Hartree
54	-	0	1.19463 Hartree
55	-	0	1.20872 Hartree
56	-	0	1.22880 Hartree
57	-	0	1.23751 Hartree
58	-	0	1.24186 Hartree
59	-	0	1.25999 Hartree
60	-	0	1.26496 Hartree
61	-	0	1.27754 Hartree
62	-	0	1.28897 Hartree
63	-	0	1.31847 Hartree
64	-	0	1.58761 Hartree
65	-	0	1.63336 Hartree
66	-	0	1.75543 Hartree
67	-	0	1.79345 Hartree
68	-	0	1.80271 Hartree
69	-	0	1.90898 Hartree
70	-	0	1.92213 Hartree
71	-	0	2.07413 Hartree
72	-	0	2.10353 Hartree
73	-	0	2.26549 Hartree
74	-	0	2.28380 Hartree
75	-	0	2.29493 Hartree
76	-	0	2.34169 Hartree
77	-	0	2.35017 Hartree
78	-	0	2.38027 Hartree
79	-	0	2.42992 Hartree
80	-	0	2.47457 Hartree
81	-	0	2.54955 Hartree
82	-	0	2.58080 Hartree
83	-	0	2.64271 Hartree
84	-	0	2.68003 Hartree
85	-	0	2.68797 Hartree
86	-	0	2.75998 Hartree
87	-	0	2.82596 Hartree
88	-	0	2.84544 Hartree
89	-	0	2.97162 Hartree
90	-	0	2.98986 Hartree
91	-	0	3.15730 Hartree
92	-	0	3.25204 Hartree
93	-	0	4.60098 Hartree
94	-	0	4.67050 Hartree
95	-	0	4.77267 Hartree
96	-	0	4.87279 Hartree
97	-	0	5.03683 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.61892
2	C	-0.40961
3	C	-0.78357
4	C	-0.40961
5	C	-0.61892
6	H	0.19115
7	H	0.19312
8	H	0.19478
9	H	0.16831
10	H	0.12694
11	H	0.09204
12	H	0.16831
13	H	0.12694
14	H	0.19115
15	H	0.19478
16	H	0.19312

Natural Atomic Orbitals

Display Range		- / 97
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999467898	-11.044457403 Hartree
2	C1 Val(2S)	1.092517361	-0.246194639 Hartree
3	C1 Ryd(3S)	0.000412358	1.518707120 Hartree
4	C1 Ryd(4S)	0.000009325	4.691420642 Hartree
5	C1 Val(2p)	1.208158959	-0.031187746 Hartree
6	C1 Ryd(3p)	0.000860607	0.867326384 Hartree
7	C1 Val(2p)	1.176036343	-0.024927127 Hartree
8	C1 Ryd(3p)	0.001746813	0.868444240 Hartree
9	C1 Val(2p)	1.131766794	-0.016741481 Hartree
10	C1 Ryd(3p)	0.001691099	0.853602390 Hartree
11	C1 Ryd(3d)	0.002239170	2.554313992 Hartree
12	C1 Ryd(3d)	0.000152703	2.142388464 Hartree
13	C1 Ryd(3d)	0.001786165	2.579922789 Hartree
14	C1 Ryd(3d)	0.000388685	2.221315094 Hartree
15	C1 Ryd(3d)	0.001684012	2.499106450 Hartree
16	C2 Cor(1S)	1.999363779	-11.022549079 Hartree
17	C2 Val(2S)	1.029816283	-0.193032066 Hartree
18	C2 Ryd(3S)	0.001746381	1.633231319 Hartree
19	C2 Ryd(4S)	0.000019969	4.771526643 Hartree
20	C2 Val(2p)	1.166792834	0.007536155 Hartree
21	C2 Ryd(3p)	0.002435155	1.034485517 Hartree
22	C2 Val(2p)	1.132809132	0.006674819 Hartree
23	C2 Ryd(3p)	0.001473116	0.918335056 Hartree
24	C2 Val(2p)	1.065565293	0.011661653 Hartree
25	C2 Ryd(3p)	0.002608180	0.968960735 Hartree
26	C2 Ryd(3d)	0.002881856	2.584365847 Hartree
27	C2 Ryd(3d)	0.000500228	2.223606466 Hartree
28	C2 Ryd(3d)	0.001436248	2.683820917 Hartree
29	C2 Ryd(3d)	0.000272577	2.281861795 Hartree
30	C2 Ryd(3d)	0.001891382	2.579419967 Hartree
31	C3 Cor(1S)	1.999363475	-10.936401256 Hartree
32	C3 Val(2S)	1.142395260	-0.172518017 Hartree
33	C3 Ryd(3S)	0.001748941	1.640374795 Hartree
34	C3 Ryd(4S)	0.000010488	4.748834805 Hartree
35	C3 Val(2p)	1.519460250	-0.030336913 Hartree
36	C3 Ryd(3p)	0.010081501	1.083771818 Hartree
37	C3 Val(2p)	1.178914247	0.050966930 Hartree
38	C3 Ryd(3p)	0.007156252	0.967870637 Hartree
39	C3 Val(2p)	0.912157892	0.121977151 Hartree
40	C3 Ryd(3p)	0.006953763	1.093569471 Hartree
41	C3 Ryd(3d)	0.001464552	2.486221332 Hartree
42	C3 Ryd(3d)	0.000400223	2.339677583 Hartree
43	C3 Ryd(3d)	0.001825039	2.789821548 Hartree
44	C3 Ryd(3d)	0.000817101	2.396391208 Hartree
45	C3 Ryd(3d)	0.000823677	2.603442528 Hartree
46	C4 Cor(1S)	1.999363779	-11.022549079 Hartree
47	C4 Val(2S)	1.029816283	-0.193032066 Hartree
48	C4 Ryd(3S)	0.001746381	1.633231319 Hartree
49	C4 Ryd(4S)	0.000019969	4.771526643 Hartree
50	C4 Val(2p)	1.166792834	0.007536155 Hartree
51	C4 Ryd(3p)	0.002435155	1.034485517 Hartree
52	C4 Val(2p)	1.132809132	0.006674819 Hartree
53	C4 Ryd(3p)	0.001473116	0.918335056 Hartree
54	C4 Val(2p)	1.065565293	0.011661653 Hartree
55	C4 Ryd(3p)	0.002608180	0.968960735 Hartree
56	C4 Ryd(3d)	0.002881856	2.584365847 Hartree
57	C4 Ryd(3d)	0.000500228	2.223606466 Hartree
58	C4 Ryd(3d)	0.001436248	2.683820917 Hartree
59	C4 Ryd(3d)	0.000272577	2.281861795 Hartree
60	C4 Ryd(3d)	0.001891382	2.579419967 Hartree
61	C5 Cor(1S)	1.999467898	-11.044457403 Hartree
62	C5 Val(2S)	1.092517361	-0.246194639 Hartree
63	C5 Ryd(3S)	0.000412358	1.518707120 Hartree
64	C5 Ryd(4S)	0.000009325	4.691420642 Hartree
65	C5 Val(2p)	1.208158959	-0.031187746 Hartree
66	C5 Ryd(3p)	0.000860607	0.867326384 Hartree
67	C5 Val(2p)	1.176036343	-0.024927127 Hartree
68	C5 Ryd(3p)	0.001746813	0.868444240 Hartree
69	C5 Val(2p)	1.131766794	-0.016741481 Hartree
70	C5 Ryd(3p)	0.001691099	0.853602390 Hartree
71	C5 Ryd(3d)	0.002239170	2.554313992 Hartree
72	C5 Ryd(3d)	0.000152703	2.142388464 Hartree
73	C5 Ryd(3d)	0.001786165	2.579922789 Hartree
74	C5 Ryd(3d)	0.000388685	2.221315094 Hartree
75	C5 Ryd(3d)	0.001684012	2.499106450 Hartree
76	H6 Val(1S)	0.807799232	0.176569995 Hartree
77	H6 Ryd(2S)	0.001052408	0.845578233 Hartree
78	H7 Val(1S)	0.805689581	0.176292529 Hartree
79	H7 Ryd(2S)	0.001195284	0.862877076 Hartree
80	H8 Val(1S)	0.802827085	0.181270785 Hartree
81	H8 Ryd(2S)	0.002389533	0.858280150 Hartree
82	H9 Val(1S)	0.829721369	0.176789802 Hartree
83	H9 Ryd(2S)	0.001966250	0.894219243 Hartree
84	H10 Val(1S)	0.868187647	0.149084834 Hartree
85	H10 Ryd(2S)	0.004872323	0.913746873 Hartree
86	H11 Val(1S)	0.905875163	0.153719864 Hartree
87	H11 Ryd(2S)	0.002089341	0.984351450 Hartree
88	H12 Val(1S)	0.829721369	0.176789802 Hartree
89	H12 Ryd(2S)	0.001966250	0.894219243 Hartree
90	H13 Val(1S)	0.868187647	0.149084834 Hartree
91	H13 Ryd(2S)	0.004872323	0.913746873 Hartree
92	H14 Val(1S)	0.807799232	0.176569995 Hartree
93	H14 Ryd(2S)	0.001052408	0.845578233 Hartree
94	H15 Val(1S)	0.802827085	0.181270785 Hartree
95	H15 Ryd(2S)	0.002389533	0.858280150 Hartree
96	H16 Val(1S)	0.805689581	0.176292529 Hartree
97	H16 Ryd(2S)	0.001195284	0.862877076 Hartree

Natural Hybrid Orbitals

Display Range		- / 97
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(29.81%)p2.35(70.10%)d0.00(0.09%)	1.028222725	-0.038318153 Hartree
2	BD(1)C2(C1) 2s(25.82%)p2.87(74.05%)d0.00(0.13%)	0.973250958	-0.002843197 Hartree
3	BD(1)C1(H14) 1s(23.70%)p3.21(76.17%)d0.01(0.13%)	1.192211722	-0.084507624 Hartree
4	BD(1)H14(C1) 14s(100.00%)	0.807798633	0.177159431 Hartree
5	BD(1)C1(H15) 1s(23.40%)p3.27(76.47%)d0.01(0.13%)	1.199278911	-0.086215640 Hartree
6	BD(1)H15(C1) 15s(100.00%)	0.802820565	0.183241639 Hartree
7	BD(1)C1(H16) 1s(23.09%)p3.33(76.78%)d0.01(0.13%)	1.195153731	-0.085910217 Hartree
8	BD(1)H16(C1) 16s(100.00%)	0.805687931	0.177279313 Hartree
9	BD(1)C2(C3) 2s(31.60%)p2.16(68.32%)d0.00(0.08%)	1.089711499	-0.035514739 Hartree
10	BD(1)C3(C2) 3s(28.52%)p2.50(71.33%)d0.01(0.15%)	0.901097077	0.094535293 Hartree
11	BD(1)C2(H12) 2s(21.00%)p3.76(78.86%)d0.01(0.15%)	1.172634866	-0.049072069 Hartree
12	BD(1)H12(C2) 12s(100.00%)	0.829712858	0.178985098 Hartree
13	BD(1)C2(H13) 2s(21.65%)p3.61(78.20%)d0.01(0.15%)	1.165639755	-0.054245470 Hartree
14	BD(1)H13(C2) 13s(100.00%)	0.868076547	0.156487476 Hartree
15	BD(1)C3(C4) 3s(28.52%)p2.50(71.33%)d0.01(0.15%)	0.901097077	0.094535293 Hartree
16	BD(1)C4(C3) 4s(31.60%)p2.16(68.32%)d0.00(0.08%)	1.089711499	-0.035514739 Hartree
17	BD(1)C3(H11) 3s(21.87%)p3.57(77.97%)d0.01(0.17%)	1.082627649	0.043491559 Hartree
18	BD(1)H11(C3) 11s(100.00%)	0.905869263	0.155393045 Hartree
19	BD(1)C4(C5) 4s(25.82%)p2.87(74.05%)d0.00(0.13%)	0.973250958	-0.002843197 Hartree
20	BD(1)C5(C4) 5s(29.81%)p2.35(70.10%)d0.00(0.09%)	1.028222725	-0.038318153 Hartree
21	BD(1)C4(H9) 4s(21.00%)p3.76(78.86%)d0.01(0.15%)	1.172634866	-0.049072069 Hartree
22	BD(1)H9(C4) 9s(100.00%)	0.829712858	0.178985098 Hartree
23	BD(1)C4(H10) 4s(21.65%)p3.61(78.20%)d0.01(0.15%)	1.165639755	-0.054245470 Hartree
24	BD(1)H10(C4) 10s(100.00%)	0.868076547	0.156487476 Hartree
25	BD(1)C5(H6) 5s(23.70%)p3.21(76.17%)d0.01(0.13%)	1.192211722	-0.084507624 Hartree
26	BD(1)H6(C5) 6s(100.00%)	0.807798633	0.177159431 Hartree
27	BD(1)C5(H7) 5s(23.09%)p3.33(76.78%)d0.01(0.13%)	1.195153731	-0.085910217 Hartree
28	BD(1)H7(C5) 7s(100.00%)	0.805687931	0.177279313 Hartree
29	BD(1)C5(H8) 5s(23.40%)p3.27(76.47%)d0.01(0.13%)	1.199278911	-0.086215640 Hartree
30	BD(1)H8(C5) 8s(100.00%)	0.802820565	0.183241639 Hartree
31	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999468655	-11.044231415 Hartree
32	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999364975	-11.022329034 Hartree
33	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999364022	-10.936174079 Hartree
34	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999364975	-11.022329034 Hartree
35	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999468655	-11.044231415 Hartree
36	LP(1)C3 s(21.15%)p3.73(78.83%)d0.00(0.02%)	1.889028969	-0.221000448 Hartree
37	RY*(1)C1 s(0.64%)p99.99(90.39%)d14.09(8.98%)	0.002872523	1.118883270 Hartree
38	RY*(2)C1 s(0.16%)p99.99(73.24%)d99.99(26.60%)	0.001109423	1.321592586 Hartree
39	RY*(3)C1 s(33.43%)p1.83(61.16%)d0.16(5.41%)	0.000318142	1.122562200 Hartree
40	RY*(4)C1 s(56.10%)p0.39(21.74%)d0.40(22.17%)	0.000198720	1.671051775 Hartree
41	RY*(5)C1 s(3.80%)p6.59(25.03%)d18.72(71.17%)	0.000075577	2.069070302 Hartree
42	RY*(6)C1 s(98.45%)p0.01(1.12%)d0.00(0.43%)	0.000000235	4.555250058 Hartree
43	RY*(7)C1 s(0.36%)p21.25(7.60%)d99.99(92.04%)	0.000002057	2.078627042 Hartree
44	RY*(8)C1 s(0.56%)p16.30(9.18%)d99.99(90.25%)	0.000002200	2.367407531 Hartree
45	RY*(9)C1 s(0.01%)p80.14(1.13%)d99.99(98.85%)	0.000000594	2.207574809 Hartree
46	RY*(10)C1 s(6.49%)p1.53(9.91%)d12.89(83.61%)	0.000003079	2.260202647 Hartree
47	RY*(1)C2 s(22.62%)p2.71(61.40%)d0.71(15.98%)	0.003532930	1.429410003 Hartree
48	RY*(2)C2 s(0.28%)p99.99(91.46%)d29.37(8.26%)	0.002462129	1.205092824 Hartree
49	RY*(3)C2 s(0.59%)p99.99(68.96%)d51.47(30.45%)	0.001626097	1.428298194 Hartree
50	RY*(4)C2 s(16.91%)p2.45(41.36%)d2.47(41.74%)	0.000912264	1.657578233 Hartree
51	RY*(5)C2 s(1.18%)p9.38(11.06%)d74.42(87.76%)	0.000241107	2.272115860 Hartree
52	RY*(6)C2 s(57.89%)p0.16(9.13%)d0.57(32.97%)	0.000135490	1.941945760 Hartree
53	RY*(7)C2 s(0.24%)p17.75(4.34%)d99.99(95.42%)	0.000074307	2.547202047 Hartree
54	RY*(8)C2 s(3.98%)p3.01(11.97%)d21.13(84.05%)	0.000021942	2.211266488 Hartree
55	RY*(9)C2 s(0.10%)p2.48(0.24%)d99.99(99.66%)	0.000003685	2.338866764 Hartree
56	RY*(10)C2 s(96.14%)p0.01(0.64%)d0.03(3.22%)	0.000000407	4.622134080 Hartree
57	RY*(1)C3 s(2.01%)p47.57(95.78%)d1.10(2.21%)	0.004846547	1.047821182 Hartree
58	RY*(2)C3 s(0.00%)p1.00(98.49%)d0.02(1.51%)	0.003279875	1.106564214 Hartree
59	RY*(3)C3 s(15.05%)p5.20(78.28%)d0.44(6.68%)	0.001852015	1.215482501 Hartree
60	RY*(4)C3 s(52.42%)p0.41(21.26%)d0.50(26.32%)	0.000159822	1.726158519 Hartree
61	RY*(5)C3 s(0.00%)p1.00(0.64%)d99.99(99.36%)	0.000086325	2.514714998 Hartree
62	RY*(6)C3 s(32.40%)p0.05(1.69%)d2.03(65.91%)	0.000066833	2.417005405 Hartree
63	RY*(7)C3 s(0.00%)p1.00(1.09%)d90.86(98.91%)	0.000055093	2.575885978 Hartree
64	RY*(8)C3 s(0.04%)p50.91(1.98%)d99.99(97.98%)	0.000007761	2.423031953 Hartree
65	RY*(9)C3 s(0.00%)p1.00(1.05%)d94.09(98.95%)	0.000003284	2.362304732 Hartree
66	RY*(10)C3 s(98.03%)p0.00(0.28%)d0.02(1.69%)	0.000000314	4.719306518 Hartree
67	RY*(1)C4 s(22.62%)p2.71(61.40%)d0.71(15.98%)	0.003532930	1.429410003 Hartree
68	RY*(2)C4 s(0.28%)p99.99(91.46%)d29.37(8.26%)	0.002462129	1.205092824 Hartree
69	RY*(3)C4 s(0.59%)p99.99(68.96%)d51.47(30.45%)	0.001626097	1.428298194 Hartree
70	RY*(4)C4 s(16.91%)p2.45(41.36%)d2.47(41.74%)	0.000912264	1.657578233 Hartree
71	RY*(5)C4 s(1.18%)p9.38(11.06%)d74.42(87.76%)	0.000241107	2.272115860 Hartree
72	RY*(6)C4 s(57.89%)p0.16(9.13%)d0.57(32.97%)	0.000135490	1.941945760 Hartree
73	RY*(7)C4 s(0.24%)p17.75(4.34%)d99.99(95.42%)	0.000074307	2.547202047 Hartree
74	RY*(8)C4 s(3.98%)p3.01(11.97%)d21.13(84.05%)	0.000021942	2.211266487 Hartree
75	RY*(9)C4 s(0.10%)p2.48(0.24%)d99.99(99.66%)	0.000003685	2.338866764 Hartree
76	RY*(10)C4 s(96.14%)p0.01(0.64%)d0.03(3.22%)	0.000000407	4.622134081 Hartree
77	RY*(1)C5 s(0.64%)p99.99(90.39%)d14.09(8.98%)	0.002872523	1.118883270 Hartree
78	RY*(2)C5 s(0.16%)p99.99(73.24%)d99.99(26.60%)	0.001109423	1.321592586 Hartree
79	RY*(3)C5 s(33.43%)p1.83(61.16%)d0.16(5.41%)	0.000318142	1.122562200 Hartree
80	RY*(4)C5 s(56.10%)p0.39(21.74%)d0.40(22.17%)	0.000198720	1.671051775 Hartree
81	RY*(5)C5 s(3.80%)p6.59(25.03%)d18.72(71.17%)	0.000075577	2.069070302 Hartree
82	RY*(6)C5 s(98.45%)p0.01(1.12%)d0.00(0.43%)	0.000000235	4.555250058 Hartree
83	RY*(7)C5 s(0.36%)p21.25(7.60%)d99.99(92.04%)	0.000002057	2.078627042 Hartree
84	RY*(8)C5 s(0.56%)p16.30(9.18%)d99.99(90.25%)	0.000002200	2.367407531 Hartree
85	RY*(9)C5 s(0.01%)p80.14(1.13%)d99.99(98.85%)	0.000000594	2.207574809 Hartree
86	RY*(10)C5 s(6.49%)p1.53(9.91%)d12.89(83.61%)	0.000003079	2.260202647 Hartree
87	RY*(1)H6 s(100.00%)	0.001053007	0.844988798 Hartree
88	RY*(1)H7 s(100.00%)	0.001196934	0.861890292 Hartree
89	RY*(1)H8 s(100.00%)	0.002396052	0.856309296 Hartree
90	RY*(1)H9 s(100.00%)	0.001974761	0.892023947 Hartree
91	RY*(1)H10 s(100.00%)	0.004983423	0.906344230 Hartree
92	RY*(1)H11 s(100.00%)	0.002095240	0.982678270 Hartree
93	RY*(1)H12 s(100.00%)	0.001974761	0.892023947 Hartree
94	RY*(1)H13 s(100.00%)	0.004983423	0.906344230 Hartree
95	RY*(1)H14 s(100.00%)	0.001053007	0.844988798 Hartree
96	RY*(1)H15 s(100.00%)	0.002396052	0.856309296 Hartree
97	RY*(1)H16 s(100.00%)	0.001196934	0.861890292 Hartree

Natural Bond Orbitals

Display Range		- / 97
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	809, 810	1.992470027	-0.739591659 Hartree
2	BD(1)C1-H14	811, 812	1.994139479	-0.640962741 Hartree
3	BD(1)C1-H15	813, 814	1.992211160	-0.636363852 Hartree
4	BD(1)C1-H16	815, 816	1.992321173	-0.636415215 Hartree
5	BD(1)C2-C3	817, 818	1.983048525	-0.703628218 Hartree
6	BD(1)C2-H12	819, 820	1.982550295	-0.598616065 Hartree
7	BD(1)C2-H13	821, 822	1.987281262	-0.593179479 Hartree
8	BD(1)C3-C4	823, 824	1.983048525	-0.703628218 Hartree
9	BD(1)C3-H11	825, 826	1.976323676	-0.539315393 Hartree
10	BD(1)C4-C5	827, 828	1.992470027	-0.739591659 Hartree
11	BD(1)C4-H9	829, 830	1.982550295	-0.598616065 Hartree
12	BD(1)C4-H10	831, 832	1.987281262	-0.593179479 Hartree
13	BD(1)C5-H6	833, 834	1.994139479	-0.640962741 Hartree
14	BD(1)C5-H7	835, 836	1.992321173	-0.636415215 Hartree
15	BD(1)C5-H8	837, 838	1.992211160	-0.636363852 Hartree
16	CR(1)C1	839	1.999468655	-11.044231415 Hartree
17	CR(1)C2	840	1.999364975	-11.022329034 Hartree
18	CR(1)C3	841	1.999364022	-10.936174079 Hartree
19	CR(1)C4	842	1.999364975	-11.022329034 Hartree
20	CR(1)C5	843	1.999468655	-11.044231415 Hartree
21	LP(1)C3	844	1.889028969	-0.221000448 Hartree
22	RY*(1)C1	845	0.002872523	1.118883270 Hartree
23	RY*(2)C1	846	0.001109423	1.321592586 Hartree
24	RY*(3)C1	847	0.000318142	1.122562200 Hartree
25	RY*(4)C1	848	0.000198720	1.671051775 Hartree
26	RY*(5)C1	849	0.000075577	2.069070302 Hartree
27	RY*(6)C1	850	0.000000235	4.555250058 Hartree
28	RY*(7)C1	851	0.000002057	2.078627042 Hartree
29	RY*(8)C1	852	0.000002200	2.367407531 Hartree
30	RY*(9)C1	853	0.000000594	2.207574809 Hartree
31	RY*(10)C1	854	0.000003079	2.260202647 Hartree
32	RY*(1)C2	855	0.003532930	1.429410003 Hartree
33	RY*(2)C2	856	0.002462129	1.205092824 Hartree
34	RY*(3)C2	857	0.001626097	1.428298194 Hartree
35	RY*(4)C2	858	0.000912264	1.657578233 Hartree
36	RY*(5)C2	859	0.000241107	2.272115860 Hartree
37	RY*(6)C2	860	0.000135490	1.941945760 Hartree
38	RY*(7)C2	861	0.000074307	2.547202047 Hartree
39	RY*(8)C2	862	0.000021942	2.211266488 Hartree
40	RY*(9)C2	863	0.000003685	2.338866764 Hartree
41	RY*(10)C2	864	0.000000407	4.622134080 Hartree
42	RY*(1)C3	865	0.004846547	1.047821182 Hartree
43	RY*(2)C3	866	0.003279875	1.106564214 Hartree
44	RY*(3)C3	867	0.001852015	1.215482501 Hartree
45	RY*(4)C3	868	0.000159822	1.726158519 Hartree
46	RY*(5)C3	869	0.000086325	2.514714998 Hartree
47	RY*(6)C3	870	0.000066833	2.417005405 Hartree
48	RY*(7)C3	871	0.000055093	2.575885978 Hartree
49	RY*(8)C3	872	0.000007761	2.423031953 Hartree
50	RY*(9)C3	873	0.000003284	2.362304732 Hartree
51	RY*(10)C3	874	0.000000314	4.719306518 Hartree
52	RY*(1)C4	875	0.003532930	1.429410003 Hartree
53	RY*(2)C4	876	0.002462129	1.205092824 Hartree
54	RY*(3)C4	877	0.001626097	1.428298194 Hartree
55	RY*(4)C4	878	0.000912264	1.657578233 Hartree
56	RY*(5)C4	879	0.000241107	2.272115860 Hartree
57	RY*(6)C4	880	0.000135490	1.941945760 Hartree
58	RY*(7)C4	881	0.000074307	2.547202047 Hartree
59	RY*(8)C4	882	0.000021942	2.211266487 Hartree
60	RY*(9)C4	883	0.000003685	2.338866764 Hartree
61	RY*(10)C4	884	0.000000407	4.622134081 Hartree
62	RY*(1)C5	885	0.002872523	1.118883270 Hartree
63	RY*(2)C5	886	0.001109423	1.321592586 Hartree
64	RY*(3)C5	887	0.000318142	1.122562200 Hartree
65	RY*(4)C5	888	0.000198720	1.671051775 Hartree
66	RY*(5)C5	889	0.000075577	2.069070302 Hartree
67	RY*(6)C5	890	0.000000235	4.555250058 Hartree
68	RY*(7)C5	891	0.000002057	2.078627042 Hartree
69	RY*(8)C5	892	0.000002200	2.367407531 Hartree
70	RY*(9)C5	893	0.000000594	2.207574809 Hartree
71	RY*(10)C5	894	0.000003079	2.260202647 Hartree
72	RY*(1)H6	895	0.001053007	0.844988798 Hartree
73	RY*(1)H7	896	0.001196934	0.861890292 Hartree
74	RY*(1)H8	897	0.002396052	0.856309296 Hartree
75	RY*(1)H9	898	0.001974761	0.892023947 Hartree
76	RY*(1)H10	899	0.004983423	0.906344230 Hartree
77	RY*(1)H11	900	0.002095240	0.982678270 Hartree
78	RY*(1)H12	901	0.001974761	0.892023947 Hartree
79	RY*(1)H13	902	0.004983423	0.906344230 Hartree
80	RY*(1)H14	903	0.001053007	0.844988798 Hartree
81	RY*(1)H15	904	0.002396052	0.856309296 Hartree
82	RY*(1)H16	905	0.001196934	0.861890292 Hartree
83	BD*(1)C1-C2		0.009003655	0.698430309 Hartree
84	BD*(1)C1-H14		0.005870876	0.733614548 Hartree
85	BD*(1)C1-H15		0.009888316	0.733389851 Hartree
86	BD*(1)C1-H16		0.008520489	0.727784311 Hartree
87	BD*(1)C2-C3		0.007760049	0.762648772 Hartree
88	BD*(1)C2-H12		0.019797429	0.728529094 Hartree
89	BD*(1)C2-H13		0.046435040	0.695421486 Hartree
90	BD*(1)C3-C4		0.007760049	0.762648772 Hartree
91	BD*(1)C3-H11		0.012173236	0.738199996 Hartree
92	BD*(1)C4-C5		0.009003655	0.698430309 Hartree
93	BD*(1)C4-H9		0.019797429	0.728529094 Hartree
94	BD*(1)C4-H10		0.046435040	0.695421486 Hartree
95	BD*(1)C5-H6		0.005870876	0.733614548 Hartree
96	BD*(1)C5-H7		0.008520489	0.727784311 Hartree
97	BD*(1)C5-H8		0.009888316	0.733389851 Hartree

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