WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C5H7(1+)
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-194.417372735 Hartree
Dipole Moment	0.7117 Debye
Server	batch (294467)
CPU time	4.3 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.235074
2	C	-0.077310
3	C	-0.031406
4	C	-0.077310
5	C	-0.235074
6	H	0.253605
7	H	0.237215
8	H	0.224402
9	H	0.225729
10	H	0.224402
11	H	0.253605
12	H	0.237215

Molecular Orbitals

Display Range		- / 89
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-10.45973 Hartree
2	B2	2	-10.43468 Hartree
3	A1	2	-10.43467 Hartree
4	B2	2	-10.41229 Hartree
5	A1	2	-10.41229 Hartree
6	A1	2	-1.04702 Hartree
7	B2	2	-0.98803 Hartree
8	A1	2	-0.89477 Hartree
9	B2	2	-0.79243 Hartree
10	A1	2	-0.77605 Hartree
11	B2	2	-0.69981 Hartree
12	A1	2	-0.67724 Hartree
13	A1	2	-0.63474 Hartree
14	B2	2	-0.61383 Hartree
15	B2	2	-0.57911 Hartree
16	A1	2	-0.57652 Hartree
17	B1	2	-0.55732 Hartree
18	A2	2	-0.48103 Hartree
19	B1	0	-0.33396 Hartree
20	A2	0	-0.19865 Hartree
21	B1	0	-0.12809 Hartree
22	A1	0	-0.08553 Hartree
23	B2	0	-0.06130 Hartree
24	A1	0	-0.05529 Hartree
25	B2	0	-0.02664 Hartree
26	A1	0	-0.02344 Hartree
27	A1	0	0.01252 Hartree
28	B2	0	0.02480 Hartree
29	A1	0	0.11659 Hartree
30	B2	0	0.12697 Hartree
31	A1	0	0.16040 Hartree
32	B2	0	0.18647 Hartree
33	A1	0	0.26450 Hartree
34	B1	0	0.31292 Hartree
35	B2	0	0.31553 Hartree
36	A2	0	0.35423 Hartree
37	A1	0	0.37992 Hartree
38	B2	0	0.39328 Hartree
39	B1	0	0.40033 Hartree
40	A1	0	0.41990 Hartree
41	B1	0	0.44660 Hartree
42	B2	0	0.45291 Hartree
43	A1	0	0.46431 Hartree
44	A2	0	0.49357 Hartree
45	A1	0	0.62188 Hartree
46	B2	0	0.65631 Hartree
47	A1	0	0.66051 Hartree
48	A1	0	0.67333 Hartree
49	B2	0	0.68890 Hartree
50	A1	0	0.72570 Hartree
51	B2	0	0.73109 Hartree
52	B2	0	0.74982 Hartree
53	A1	0	0.79690 Hartree
54	B2	0	0.86609 Hartree
55	A1	0	0.89787 Hartree
56	B2	0	0.95285 Hartree
57	B2	0	1.05173 Hartree
58	A2	0	1.09372 Hartree
59	A1	0	1.10111 Hartree
60	B1	0	1.14622 Hartree
61	A1	0	1.17341 Hartree
62	A2	0	1.23581 Hartree
63	B1	0	1.34048 Hartree
64	A2	0	1.46034 Hartree
65	B1	0	1.49936 Hartree
66	A1	0	1.60898 Hartree
67	B2	0	1.63798 Hartree
68	A1	0	1.68491 Hartree
69	A1	0	1.77639 Hartree
70	B2	0	1.79904 Hartree
71	B1	0	1.81225 Hartree
72	B2	0	1.85654 Hartree
73	A1	0	1.93759 Hartree
74	A2	0	2.06576 Hartree
75	A1	0	2.07807 Hartree
76	B2	0	2.08718 Hartree
77	B2	0	2.12969 Hartree
78	B1	0	2.21503 Hartree
79	A2	0	2.22618 Hartree
80	A1	0	2.45166 Hartree
81	B2	0	2.47200 Hartree
82	A1	0	2.56136 Hartree
83	B2	0	2.76630 Hartree
84	A1	0	2.78721 Hartree
85	A1	0	3.85349 Hartree
86	B2	0	3.87404 Hartree
87	A1	0	3.91472 Hartree
88	B2	0	4.06936 Hartree
89	A1	0	4.24652 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.12927
2	C	-0.31096
3	C	0.03780
4	C	-0.31096
5	C	-0.12927
6	H	0.26485
7	H	0.24512
8	H	0.28049
9	H	0.26174
10	H	0.28049
11	H	0.26485
12	H	0.24512

Natural Atomic Orbitals

Display Range		- / 89
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999996429	-10.434643516 Hartree
2	C1 Val(2s)	1.113779304	-0.393917198 Hartree
3	C1 Ryd(3s)	0.000642801	0.937166712 Hartree
4	C1 Ryd(4s)	0.000020775	3.710650697 Hartree
5	C1 Val(2p)	0.659839313	-0.321435087 Hartree
6	C1 Ryd(3p)	0.000422131	0.374152060 Hartree
7	C1 Val(2p)	1.147805900	-0.235677103 Hartree
8	C1 Ryd(3p)	0.002975443	0.483675280 Hartree
9	C1 Val(2p)	1.196047119	-0.255268607 Hartree
10	C1 Ryd(3p)	0.003529761	0.629667331 Hartree
11	C1 Ryd(3d)	0.000596309	1.603207639 Hartree
12	C1 Ryd(3d)	0.000148721	1.514081886 Hartree
13	C1 Ryd(3d)	0.001162525	2.034296881 Hartree
14	C1 Ryd(3d)	0.000983223	1.964938930 Hartree
15	C1 Ryd(3d)	0.001322981	1.946225068 Hartree
16	C2 Cor(1s)	1.999996296	-10.412269661 Hartree
17	C2 Val(2s)	1.004686079	-0.336675502 Hartree
18	C2 Ryd(3s)	0.001199888	0.865578147 Hartree
19	C2 Ryd(4s)	0.000050153	3.887977476 Hartree
20	C2 Val(2p)	0.999568401	-0.321682080 Hartree
21	C2 Ryd(3p)	0.000629251	0.411428563 Hartree
22	C2 Val(2p)	1.058373427	-0.224935886 Hartree
23	C2 Ryd(3p)	0.004626092	0.507677792 Hartree
24	C2 Val(2p)	1.233392101	-0.268590590 Hartree
25	C2 Ryd(3p)	0.004904560	0.855833272 Hartree
26	C2 Ryd(3d)	0.000186412	1.718859089 Hartree
27	C2 Ryd(3d)	0.000582759	1.577031647 Hartree
28	C2 Ryd(3d)	0.000953459	2.167045677 Hartree
29	C2 Ryd(3d)	0.000689905	2.130295937 Hartree
30	C2 Ryd(3d)	0.001122113	2.004703602 Hartree
31	C3 Cor(1s)	1.999996566	-10.459704465 Hartree
32	C3 Val(2s)	1.018460844	-0.361314798 Hartree
33	C3 Ryd(3s)	0.000983167	0.861588200 Hartree
34	C3 Ryd(4s)	0.000056992	3.874909482 Hartree
35	C3 Val(2p)	0.674957143	-0.331501005 Hartree
36	C3 Ryd(3p)	0.000000109	0.394501309 Hartree
37	C3 Val(2p)	1.050080649	-0.228599050 Hartree
38	C3 Ryd(3p)	0.003484210	0.556258373 Hartree
39	C3 Val(2p)	1.205014810	-0.281437550 Hartree
40	C3 Ryd(3p)	0.005134856	0.857205854 Hartree
41	C3 Ryd(3d)	0.000895800	1.692222356 Hartree
42	C3 Ryd(3d)	0.000200353	1.537239201 Hartree
43	C3 Ryd(3d)	0.000903793	2.114905966 Hartree
44	C3 Ryd(3d)	0.000684191	2.122649565 Hartree
45	C3 Ryd(3d)	0.001342000	1.982012938 Hartree
46	C4 Cor(1s)	1.999996296	-10.412269661 Hartree
47	C4 Val(2s)	1.004686079	-0.336675502 Hartree
48	C4 Ryd(3s)	0.001199888	0.865578146 Hartree
49	C4 Ryd(4s)	0.000050153	3.887977476 Hartree
50	C4 Val(2p)	0.999568401	-0.321682080 Hartree
51	C4 Ryd(3p)	0.000629251	0.411428563 Hartree
52	C4 Val(2p)	1.058373427	-0.224935886 Hartree
53	C4 Ryd(3p)	0.004626092	0.507677792 Hartree
54	C4 Val(2p)	1.233392101	-0.268590590 Hartree
55	C4 Ryd(3p)	0.004904560	0.855833272 Hartree
56	C4 Ryd(3d)	0.000186412	1.718859089 Hartree
57	C4 Ryd(3d)	0.000582759	1.577031647 Hartree
58	C4 Ryd(3d)	0.000953459	2.167045677 Hartree
59	C4 Ryd(3d)	0.000689905	2.130295937 Hartree
60	C4 Ryd(3d)	0.001122113	2.004703602 Hartree
61	C5 Cor(1s)	1.999996429	-10.434643516 Hartree
62	C5 Val(2s)	1.113779304	-0.393917198 Hartree
63	C5 Ryd(3s)	0.000642801	0.937166712 Hartree
64	C5 Ryd(4s)	0.000020775	3.710650697 Hartree
65	C5 Val(2p)	0.659839313	-0.321435087 Hartree
66	C5 Ryd(3p)	0.000422131	0.374152060 Hartree
67	C5 Val(2p)	1.147805900	-0.235677103 Hartree
68	C5 Ryd(3p)	0.002975443	0.483675280 Hartree
69	C5 Val(2p)	1.196047119	-0.255268607 Hartree
70	C5 Ryd(3p)	0.003529761	0.629667331 Hartree
71	C5 Ryd(3d)	0.000596309	1.603207639 Hartree
72	C5 Ryd(3d)	0.000148721	1.514081886 Hartree
73	C5 Ryd(3d)	0.001162525	2.034296881 Hartree
74	C5 Ryd(3d)	0.000983223	1.964938930 Hartree
75	C5 Ryd(3d)	0.001322981	1.946225068 Hartree
76	H6 Val(1s)	0.734797729	-0.074044190 Hartree
77	H6 Ryd(2s)	0.000349512	0.423578762 Hartree
78	H7 Val(1s)	0.754188648	-0.094772785 Hartree
79	H7 Ryd(2s)	0.000695272	0.439043627 Hartree
80	H8 Val(1s)	0.718748163	-0.065104712 Hartree
81	H8 Ryd(2s)	0.000760828	0.417505505 Hartree
82	H9 Val(1s)	0.737053874	-0.102628935 Hartree
83	H9 Ryd(2s)	0.001203079	0.417455796 Hartree
84	H10 Val(1s)	0.718748163	-0.065104712 Hartree
85	H10 Ryd(2s)	0.000760828	0.417505505 Hartree
86	H11 Val(1s)	0.734797729	-0.074044190 Hartree
87	H11 Ryd(2s)	0.000349512	0.423578762 Hartree
88	H12 Val(1s)	0.754188648	-0.094772785 Hartree
89	H12 Ryd(2s)	0.000695272	0.439043627 Hartree

Natural Hybrid Orbitals

Display Range		- / 89
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999996429	-10.434643516 Hartree
2	CR(1)C2 s(100.00%)	1.999996296	-10.412269661 Hartree
3	CR(1)C3 s(100.00%)	1.999996566	-10.459704465 Hartree
4	CR(1)C4 s(100.00%)	1.999996296	-10.412269661 Hartree
5	CR(1)C5 s(100.00%)	1.999996429	-10.434643516 Hartree
6	BD(1)C1(C2) 1s(38.13%)p1.62(61.78%)d0.00(0.09%)	0.964509071	-0.198031389 Hartree
7	BD(1)C2(C1) 2s(35.83%)p1.79(64.10%)d0.00(0.07%)	1.032018433	-0.234967386 Hartree
8	BD(2)C1(C2) 1s(0.00%)p1.00(99.89%)d0.00(0.11%)	0.660857483	-0.321392586 Hartree
9	BD(2)C2(C1) 2s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.000459554	-0.322832288 Hartree
10	BD(1)C1(H11) 1s(31.09%)p2.21(68.82%)d0.00(0.09%)	1.257955223	-0.330226520 Hartree
11	BD(1)H11(C1) 11s(100.00%)	0.734797039	-0.073498236 Hartree
12	BD(1)C1(H12) 1s(30.75%)p2.25(69.16%)d0.00(0.10%)	1.241171699	-0.332161158 Hartree
13	BD(1)H12(C1) 12s(100.00%)	0.754186036	-0.093735919 Hartree
14	BD(1)C2(C3) 2s(33.68%)p1.97(66.25%)d0.00(0.07%)	0.991290825	-0.238721107 Hartree
15	BD(1)C3(C2) 3s(35.59%)p1.81(64.34%)d0.00(0.07%)	1.008798783	-0.249791569 Hartree
16	BD(1)C2(H10) 2s(30.48%)p2.28(69.45%)d0.00(0.07%)	1.278295750	-0.336771899 Hartree
17	BD(1)H10(C2) 10s(100.00%)	0.718743202	-0.063667132 Hartree
18	BD(1)C3(C4) 3s(35.59%)p1.81(64.34%)d0.00(0.07%)	1.008798783	-0.249791569 Hartree
19	BD(1)C4(C3) 4s(33.68%)p1.97(66.25%)d0.00(0.07%)	0.991290825	-0.238721107 Hartree
20	BD(1)C3(H9) 3s(28.80%)p2.47(71.11%)d0.00(0.09%)	1.259326566	-0.355035574 Hartree
21	BD(1)H9(C3) 9s(100.00%)	0.737045891	-0.100845788 Hartree
22	BD(1)C4(C5) 4s(35.83%)p1.79(64.10%)d0.00(0.07%)	1.032018433	-0.234967386 Hartree
23	BD(1)C5(C4) 5s(38.13%)p1.62(61.78%)d0.00(0.09%)	0.964509071	-0.198031389 Hartree
24	BD(2)C4(C5) 4s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.000459554	-0.322832288 Hartree
25	BD(2)C5(C4) 5s(0.00%)p1.00(99.89%)d0.00(0.11%)	0.660857483	-0.321392586 Hartree
26	BD(1)C4(H8) 4s(30.48%)p2.28(69.45%)d0.00(0.07%)	1.278295750	-0.336771899 Hartree
27	BD(1)H8(C4) 8s(100.00%)	0.718743202	-0.063667132 Hartree
28	BD(1)C5(H6) 5s(31.09%)p2.21(68.82%)d0.00(0.09%)	1.257955223	-0.330226520 Hartree
29	BD(1)H6(C5) 6s(100.00%)	0.734797039	-0.073498236 Hartree
30	BD(1)C5(H7) 5s(30.75%)p2.25(69.16%)d0.00(0.10%)	1.241171699	-0.332161158 Hartree
31	BD(1)H7(C5) 7s(100.00%)	0.754186036	-0.093735919 Hartree
32	RY(1)C1 s(1.47%)p62.54(91.97%)d4.46(6.56%)	0.675157606	-0.330718722 Hartree
33	RY(2)C1 s(11.21%)p7.57(84.87%)d0.35(3.92%)	0.004110880	0.892279695 Hartree
34	RY(3)C1 s(0.00%)p1.00(91.16%)d0.10(8.84%)	0.000489379	0.534224709 Hartree
35	RY(4)C1 s(53.84%)p0.00(0.26%)d0.85(45.90%)	0.000148991	0.464440430 Hartree
36	RY(5)C1 s(50.70%)p0.35(17.63%)d0.62(31.66%)	0.000027170	2.006672360 Hartree
37	RY(6)C1 s(31.28%)p0.06(1.80%)d2.14(66.92%)	0.000004019	1.627907924 Hartree
38	RY(7)C1 s(0.00%)p1.00(8.88%)d10.26(91.12%)	0.000001829	1.959120943 Hartree
39	RY(8)C1 s(0.00%)p1.00(0.07%)d99.99(99.93%)	0.000000000	1.514402626 Hartree
40	RY(9)C1 s(42.86%)p0.04(1.73%)d1.29(55.41%)	0.000000000	1.512556027 Hartree
41	RY(10)C1 s(8.68%)p0.23(1.97%)d10.29(89.35%)	0.000000120	2.667749384 Hartree
42	RY(1)C2 s(1.67%)p55.27(92.24%)d3.65(6.09%)	0.000000441	1.994222043 Hartree
43	RY(2)C2 s(0.32%)p99.99(95.62%)d12.49(4.06%)	0.005157431	0.947241791 Hartree
44	RY(3)C2 s(0.00%)p1.00(67.39%)d0.48(32.61%)	0.002915378	0.607968452 Hartree
45	RY(4)C2 s(74.08%)p0.06(4.49%)d0.29(21.42%)	0.000507268	0.841319832 Hartree
46	RY(5)C2 s(1.01%)p4.40(4.44%)d93.68(94.55%)	0.000195488	1.855293067 Hartree
47	RY(6)C2 s(91.80%)p0.00(0.12%)d0.09(8.08%)	0.000099092	2.069571648 Hartree
48	RY(7)C2 s(29.67%)p0.11(3.25%)d2.26(67.08%)	0.000022826	2.345440210 Hartree
49	RY(8)C2 s(0.00%)p1.00(0.12%)d99.99(99.88%)	0.000002400	2.508404683 Hartree
50	RY(9)C2 s(0.00%)p1.00(32.55%)d2.07(67.45%)	0.000000000	1.572021249 Hartree
51	RY(10)C2 s(1.46%)p0.03(0.04%)d67.43(98.50%)	0.000000000	1.295128425 Hartree
52	RY(1)C3 s(5.68%)p15.47(87.89%)d1.13(6.42%)	0.000000154	2.065450466 Hartree
53	RY(2)C3 s(0.00%)p1.00(95.46%)d0.05(4.54%)	0.005567301	0.955784511 Hartree
54	RY(3)C3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.003402394	0.657134030 Hartree
55	RY(4)C3 s(50.22%)p0.21(10.40%)d0.78(39.38%)	0.000895800	1.692222356 Hartree
56	RY(5)C3 s(82.21%)p0.01(0.71%)d0.21(17.07%)	0.000146558	1.758869600 Hartree
57	RY(6)C3 s(0.00%)p1.00(4.61%)d20.67(95.39%)	0.000075916	1.889977973 Hartree
58	RY(7)C3 s(0.00%)p1.00(0.03%)d99.99(99.97%)	0.000028578	2.006221825 Hartree
59	RY(8)C3 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	1.536408695 Hartree
60	RY(9)C3 s(39.53%)p0.02(0.71%)d1.51(59.76%)	0.000000000	0.394549532 Hartree
61	RY(10)C3 s(22.38%)p0.02(0.41%)d3.45(77.22%)	0.000000625	2.783990522 Hartree
62	RY(1)C4 s(1.67%)p55.27(92.24%)d3.65(6.09%)	0.000000008	2.300819233 Hartree
63	RY(2)C4 s(0.32%)p99.99(95.62%)d12.49(4.06%)	0.005157431	0.947241791 Hartree
64	RY(3)C4 s(0.00%)p1.00(67.39%)d0.48(32.61%)	0.002915378	0.607968452 Hartree
65	RY(4)C4 s(74.08%)p0.06(4.49%)d0.29(21.42%)	0.000507268	0.841319832 Hartree
66	RY(5)C4 s(1.01%)p4.40(4.44%)d93.68(94.55%)	0.000195488	1.855293068 Hartree
67	RY(6)C4 s(91.80%)p0.00(0.12%)d0.09(8.08%)	0.000099092	2.069571648 Hartree
68	RY(7)C4 s(29.67%)p0.11(3.25%)d2.26(67.08%)	0.000022826	2.345440210 Hartree
69	RY(8)C4 s(0.00%)p1.00(0.12%)d99.99(99.88%)	0.000002400	2.508404682 Hartree
70	RY(9)C4 s(0.00%)p1.00(32.55%)d2.07(67.45%)	0.000000000	1.572021249 Hartree
71	RY(10)C4 s(1.46%)p0.03(0.04%)d67.43(98.50%)	0.000000000	1.295128425 Hartree
72	RY(1)C5 s(1.47%)p62.54(91.97%)d4.46(6.56%)	0.000000154	2.065450466 Hartree
73	RY(2)C5 s(11.21%)p7.57(84.87%)d0.35(3.92%)	0.004110880	0.892279695 Hartree
74	RY(3)C5 s(0.00%)p1.00(91.16%)d0.10(8.84%)	0.000489379	0.534224709 Hartree
75	RY(4)C5 s(53.84%)p0.00(0.26%)d0.85(45.90%)	0.000148991	0.464440430 Hartree
76	RY(5)C5 s(50.70%)p0.35(17.63%)d0.62(31.66%)	0.000027170	2.006672360 Hartree
77	RY(6)C5 s(31.28%)p0.06(1.80%)d2.14(66.92%)	0.000004019	1.627907922 Hartree
78	RY(7)C5 s(0.00%)p1.00(8.88%)d10.26(91.12%)	0.000001829	1.959120946 Hartree
79	RY(8)C5 s(0.00%)p1.00(0.07%)d99.99(99.93%)	0.000000000	1.514402626 Hartree
80	RY(9)C5 s(42.86%)p0.04(1.73%)d1.29(55.41%)	0.000000000	1.512556027 Hartree
81	RY(10)C5 s(8.68%)p0.23(1.97%)d10.29(89.35%)	0.000000120	2.667749391 Hartree
82	RY(1)H6 s(100.00%)	0.000000441	1.994222037 Hartree
83	RY(1)H7 s(100.00%)	0.000350201	0.423032809 Hartree
84	RY(1)H8 s(100.00%)	0.000697884	0.438006761 Hartree
85	RY(1)H9 s(100.00%)	0.000765789	0.416067925 Hartree
86	RY(1)H10 s(100.00%)	0.001211063	0.415672649 Hartree
87	RY(1)H11 s(100.00%)	0.000765789	0.416067925 Hartree
88	RY(1)H12 s(100.00%)	0.000350201	0.423032809 Hartree
89		0.000697884	0.438006761 Hartree

Natural Bond Orbitals

Display Range		- / 89
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1734	1.999996429	-10.434643516 Hartree
2	CR(1)C2	1735	1.999996296	-10.412269661 Hartree
3	CR(1)C3	1736	1.999996566	-10.459704465 Hartree
4	CR(1)C4	1737	1.999996296	-10.412269661 Hartree
5	CR(1)C5	1738	1.999996429	-10.434643516 Hartree
6	BD(1)C1-C2	1739, 1740	1.991131142	-0.831288573 Hartree
7	BD(2)C1-C2	1741, 1742	1.638956970	-0.467484868 Hartree
8	BD(1)C1-H11	1743, 1744	1.988702846	-0.699354948 Hartree
9	BD(1)C1-H12	1745, 1746	1.988662762	-0.704355090 Hartree
10	BD(1)C2-C3	1747, 1748	1.985661813	-0.817397574 Hartree
11	BD(1)C2-H10	1749, 1750	1.980277246	-0.690387536 Hartree
12	BD(1)C3-C4	1751, 1752	1.985661813	-0.817397574 Hartree
13	BD(1)C3-H9	1753, 1754	1.981704412	-0.715379825 Hartree
14	BD(1)C4-C5	1755, 1756	1.991131142	-0.831288573 Hartree
15	BD(2)C4-C5	1757, 1758	1.638956970	-0.467484868 Hartree
16	BD(1)C4-H8	1759, 1760	1.980277246	-0.690387536 Hartree
17	BD(1)C5-H6	1761, 1762	1.988702846	-0.699354948 Hartree
18	BD(1)C5-H7	1763, 1764	1.988662762	-0.704355090 Hartree
19	LV(1)C3	1763, 1764	0.675157606	-0.330718722 Hartree
20	BD*(1)C1-C2		0.005396363	0.398289798 Hartree
21	BD*(2)C1-C2		0.022360067	-0.176740006 Hartree
22	BD*(1)C1-H11		0.004049416	0.295630192 Hartree
23	BD*(1)C1-H12		0.006694973	0.278458012 Hartree
24	BD*(1)C2-C3		0.014427794	0.328884897 Hartree
25	BD*(1)C2-H10		0.016761706	0.289948505 Hartree
26	BD*(1)C3-C4		0.014427794	0.328884897 Hartree
27	BD*(1)C3-H9		0.014668044	0.259498463 Hartree
28	BD*(1)C4-C5		0.005396363	0.398289798 Hartree
29	BD*(2)C4-C5		0.022360067	-0.176740006 Hartree
30	BD*(1)C4-H8		0.016761706	0.289948505 Hartree
31	BD*(1)C5-H6		0.004049416	0.295630192 Hartree
32	BD*(1)C5-H7		0.006694973	0.278458012 Hartree
33	RY(1)C1	1765	0.004110880	0.892279695 Hartree
34	RY(2)C1	1766	0.000489379	0.534224709 Hartree
35	RY(3)C1	1767	0.000148991	0.464440430 Hartree
36	RY(4)C1	1768	0.000027170	2.006672360 Hartree
37	RY(5)C1	1769	0.000004019	1.627907924 Hartree
38	RY(6)C1	1770	0.000001829	1.959120943 Hartree
39	RY(7)C1	1771	0.000000000	1.514402626 Hartree
40	RY(8)C1	1772	0.000000000	1.512556027 Hartree
41	RY(9)C1	1773	0.000000120	2.667749384 Hartree
42	RY(10)C1	1774	0.000000441	1.994222043 Hartree
43	RY(1)C2	1775	0.005157431	0.947241791 Hartree
44	RY(2)C2	1776	0.002915378	0.607968452 Hartree
45	RY(3)C2	1777	0.000507268	0.841319832 Hartree
46	RY(4)C2	1778	0.000195488	1.855293067 Hartree
47	RY(5)C2	1779	0.000099092	2.069571648 Hartree
48	RY(6)C2	1780	0.000022826	2.345440210 Hartree
49	RY(7)C2	1781	0.000002400	2.508404683 Hartree
50	RY(8)C2	1782	0.000000000	1.572021249 Hartree
51	RY(9)C2	1783	0.000000000	1.295128425 Hartree
52	RY(10)C2	1784	0.000000154	2.065450466 Hartree
53	RY(1)C3	1785	0.005567301	0.955784511 Hartree
54	RY(2)C3	1786	0.003402394	0.657134030 Hartree
55	RY(3)C3	1787	0.000895800	1.692222356 Hartree
56	RY(4)C3	1788	0.000146558	1.758869600 Hartree
57	RY(5)C3	1789	0.000075916	1.889977973 Hartree
58	RY(6)C3	1790	0.000028578	2.006221825 Hartree
59	RY(7)C3	1791	0.000000000	1.536408695 Hartree
60	RY(8)C3	1792	0.000000000	0.394549532 Hartree
61	RY(9)C3	1793	0.000000625	2.783990522 Hartree
62	RY(10)C3	1794	0.000000008	2.300819233 Hartree
63	RY(1)C4	1795	0.005157431	0.947241791 Hartree
64	RY(2)C4	1796	0.002915378	0.607968452 Hartree
65	RY(3)C4	1797	0.000507268	0.841319832 Hartree
66	RY(4)C4	1798	0.000195488	1.855293068 Hartree
67	RY(5)C4	1799	0.000099092	2.069571648 Hartree
68	RY(6)C4	1800	0.000022826	2.345440210 Hartree
69	RY(7)C4	1801	0.000002400	2.508404682 Hartree
70	RY(8)C4	1802	0.000000000	1.572021249 Hartree
71	RY(9)C4	1803	0.000000000	1.295128425 Hartree
72	RY(10)C4	1804	0.000000154	2.065450466 Hartree
73	RY(1)C5	1805	0.004110880	0.892279695 Hartree
74	RY(2)C5	1806	0.000489379	0.534224709 Hartree
75	RY(3)C5	1807	0.000148991	0.464440430 Hartree
76	RY(4)C5	1808	0.000027170	2.006672360 Hartree
77	RY(5)C5	1809	0.000004019	1.627907922 Hartree
78	RY(6)C5	1810	0.000001829	1.959120946 Hartree
79	RY(7)C5	1811	0.000000000	1.514402626 Hartree
80	RY(8)C5	1812	0.000000000	1.512556027 Hartree
81	RY(9)C5	1813	0.000000120	2.667749391 Hartree
82	RY(10)C5	1814	0.000000441	1.994222037 Hartree
83	RY(1)H6	1815	0.000350201	0.423032809 Hartree
84	RY(1)H7	1816	0.000697884	0.438006761 Hartree
85	RY(1)H8	1817	0.000765789	0.416067925 Hartree
86	RY(1)H9	1818	0.001211063	0.415672649 Hartree
87	RY(1)H10	1819	0.000765789	0.416067925 Hartree
88	RY(1)H11	1820	0.000350201	0.423032809 Hartree
89	RY(1)H12	1821	0.000697884	0.438006761 Hartree

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