WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C3H6(3)
Symmetry	C2V
Basis	6-31G(d)
UB3LYP Energy	-117.801633801 Hartree
Dipole Moment	0.6568 Debye
Server	batch (437980)
CPU time	7.5 sec

Rotational Constants

Molecular Orbitals

Display Range		- / 114
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	1	-10.19653 Hartree
2	B2	1	-10.18706 Hartree
3	A1	1	-10.18705 Hartree
4	A1	1	-0.77852 Hartree
5	B2	1	-0.70102 Hartree
6	A1	1	-0.54030 Hartree
7	B1	1	-0.43283 Hartree
8	A1	1	-0.43186 Hartree
9	B2	1	-0.41448 Hartree
10	A2	1	-0.39358 Hartree
11	B2	1	-0.37298 Hartree
12	A1	1	-0.21845 Hartree
13	B1	1	-0.17594 Hartree
14	A1	0	0.10596 Hartree
15	B2	0	0.13872 Hartree
16	A1	0	0.15630 Hartree
17	A2	0	0.16989 Hartree
18	B2	0	0.17853 Hartree
19	B1	0	0.18030 Hartree
20	A1	0	0.22336 Hartree
21	B2	0	0.31621 Hartree
22	A1	0	0.47318 Hartree
23	B2	0	0.54581 Hartree
24	B1	0	0.55842 Hartree
25	A1	0	0.56307 Hartree
26	A2	0	0.59417 Hartree
27	A1	0	0.60972 Hartree
28	B1	0	0.71031 Hartree
29	B2	0	0.74530 Hartree
30	B2	0	0.75521 Hartree
31	A1	0	0.81529 Hartree
32	B1	0	0.84661 Hartree
33	A2	0	0.87177 Hartree
34	B2	0	0.87621 Hartree
35	A1	0	0.89465 Hartree
36	A1	0	0.94104 Hartree
37	B2	0	0.95449 Hartree
38	B2	0	1.29140 Hartree
39	A1	0	1.29476 Hartree
40	A2	0	1.43454 Hartree
41	B1	0	1.48992 Hartree
42	A1	0	1.57623 Hartree
43	B2	0	1.68684 Hartree
44	A1	0	1.90546 Hartree
45	A1	0	2.03378 Hartree
46	A2	0	2.04454 Hartree
47	B1	0	2.05929 Hartree
48	B2	0	2.06428 Hartree
49	B1	0	2.22646 Hartree
50	B2	0	2.25132 Hartree
51	A1	0	2.35689 Hartree
52	A2	0	2.47168 Hartree
53	B2	0	2.61519 Hartree
54	A1	0	2.75461 Hartree
55	A1	0	4.04056 Hartree
56	B2	0	4.26363 Hartree
57	A1	0	4.37746 Hartree
58	B2	1	-10.18755 Hartree
59	A1	1	-10.18755 Hartree
60	A1	1	-10.16942 Hartree
61	A1	1	-0.74939 Hartree
62	B2	1	-0.69497 Hartree
63	A1	1	-0.49712 Hartree
64	A1	1	-0.41359 Hartree
65	B1	1	-0.41231 Hartree
66	B2	1	-0.40120 Hartree
67	A2	1	-0.38504 Hartree
68	B2	1	-0.36336 Hartree
69	A1	0	-0.04132 Hartree
70	B1	0	-0.00840 Hartree
71	A1	0	0.10972 Hartree
72	B2	0	0.14321 Hartree
73	A1	0	0.16750 Hartree
74	A2	0	0.17735 Hartree
75	B2	0	0.18158 Hartree
76	B1	0	0.19312 Hartree
77	A1	0	0.24925 Hartree
78	B2	0	0.33442 Hartree
79	A1	0	0.48115 Hartree
80	B2	0	0.56072 Hartree
81	A1	0	0.59154 Hartree
82	A2	0	0.59794 Hartree
83	B1	0	0.60807 Hartree
84	A1	0	0.67191 Hartree
85	B1	0	0.74550 Hartree
86	B2	0	0.75454 Hartree
87	B2	0	0.76981 Hartree
88	A1	0	0.84426 Hartree
89	B1	0	0.85892 Hartree
90	A2	0	0.88068 Hartree
91	B2	0	0.88496 Hartree
92	A1	0	0.90282 Hartree
93	A1	0	0.95108 Hartree
94	B2	0	0.96256 Hartree
95	B2	0	1.29480 Hartree
96	A1	0	1.30833 Hartree
97	A2	0	1.45988 Hartree
98	B1	0	1.56043 Hartree
99	A1	0	1.64517 Hartree
100	B2	0	1.69909 Hartree
101	A1	0	1.96697 Hartree
102	A1	0	2.04895 Hartree
103	A2	0	2.06547 Hartree
104	B2	0	2.08474 Hartree
105	B1	0	2.11680 Hartree
106	B1	0	2.23806 Hartree
107	B2	0	2.25496 Hartree
108	A1	0	2.38098 Hartree
109	A2	0	2.50350 Hartree
110	B2	0	2.64823 Hartree
111	A1	0	2.79012 Hartree
112	A1	0	4.07739 Hartree
113	B2	0	4.26429 Hartree
114	A1	0	4.41001 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.37562
2	C	-0.82837
3	C	-0.37562
4	H	0.11546
5	H	0.08717
6	H	0.08717
7	H	0.11546
8	H	0.08717
9	H	0.08717

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.43627
2	C	0.99568
3	C	-0.43627
4	H	0.13817
5	H	0.15013
6	H	0.15013
7	H	0.13817
8	H	0.15013
9	H	0.15013

Natural Atomic Orbitals

Display Range		- / 57
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	0.999997266	-10.187020720 Hartree
2	C1 Val(2s)	0.566613771	-0.201594012 Hartree
3	C1 Ryd(3s)	0.000424015	1.228399993 Hartree
4	C1 Ryd(4s)	0.000006345	4.223772068 Hartree
5	C1 Val(2p)	0.614742930	-0.088129149 Hartree
6	C1 Ryd(3p)	0.000206415	0.646108189 Hartree
7	C1 Val(2p)	0.578354412	-0.078674927 Hartree
8	C1 Ryd(3p)	0.000844695	0.546652405 Hartree
9	C1 Val(2p)	0.610659057	-0.086072045 Hartree
10	C1 Ryd(3p)	0.000908586	0.626393514 Hartree
11	C1 Ryd(3d)	0.000491060	1.787770321 Hartree
12	C1 Ryd(3d)	0.000872110	2.134511238 Hartree
13	C1 Ryd(3d)	0.000656869	2.168495857 Hartree
14	C1 Ryd(3d)	0.000665868	2.203205724 Hartree
15	C1 Ryd(3d)	0.000176956	1.842814207 Hartree
16	C2 Cor(1s)	0.999997970	-10.196473333 Hartree
17	C2 Val(2s)	0.621919856	-0.241466721 Hartree
18	C2 Ryd(3s)	0.002435162	0.946958027 Hartree
19	C2 Ryd(4s)	0.000007988	4.151439700 Hartree
20	C2 Val(2p)	0.923579069	-0.169483377 Hartree
21	C2 Ryd(3p)	0.003863745	0.619372006 Hartree
22	C2 Val(2p)	0.462869920	0.058203305 Hartree
23	C2 Ryd(3p)	0.001407468	0.721599447 Hartree
24	C2 Val(2p)	0.808872687	-0.139396798 Hartree
25	C2 Ryd(3p)	0.002464667	0.611283857 Hartree
26	C2 Ryd(3d)	0.000147658	1.942015834 Hartree
27	C2 Ryd(3d)	0.000069972	1.751400881 Hartree
28	C2 Ryd(3d)	0.000428001	2.242167333 Hartree
29	C2 Ryd(3d)	0.000244268	2.291004021 Hartree
30	C2 Ryd(3d)	0.000066224	1.882948498 Hartree
31	C3 Cor(1s)	0.999997266	-10.187020720 Hartree
32	C3 Val(2s)	0.566613771	-0.201594012 Hartree
33	C3 Ryd(3s)	0.000424015	1.228399993 Hartree
34	C3 Ryd(4s)	0.000006345	4.223772068 Hartree
35	C3 Val(2p)	0.614742930	-0.088129149 Hartree
36	C3 Ryd(3p)	0.000206415	0.646108189 Hartree
37	C3 Val(2p)	0.578354412	-0.078674927 Hartree
38	C3 Ryd(3p)	0.000844695	0.546652405 Hartree
39	C3 Val(2p)	0.610659057	-0.086072045 Hartree
40	C3 Ryd(3p)	0.000908586	0.626393514 Hartree
41	C3 Ryd(3d)	0.000491060	1.787770321 Hartree
42	C3 Ryd(3d)	0.000872110	2.134511238 Hartree
43	C3 Ryd(3d)	0.000656869	2.168495857 Hartree
44	C3 Ryd(3d)	0.000665868	2.203205724 Hartree
45	C3 Ryd(3d)	0.000176956	1.842814207 Hartree
46	H4 Val(1s)	0.384032428	0.097148776 Hartree
47	H4 Ryd(2s)	0.000509844	0.652869992 Hartree
48	H5 Val(1s)	0.410578265	0.077709501 Hartree
49	H5 Ryd(2s)	0.002246759	0.654264950 Hartree
50	H6 Val(1s)	0.410578265	0.077709501 Hartree
51	H6 Ryd(2s)	0.002246759	0.654264950 Hartree
52	H7 Val(1s)	0.384032428	0.097148776 Hartree
53	H7 Ryd(2s)	0.000509844	0.652869992 Hartree
54	H8 Val(1s)	0.410578265	0.077709501 Hartree
55	H8 Ryd(2s)	0.002246759	0.654264950 Hartree
56	H9 Val(1s)	0.410578265	0.077709501 Hartree
57	H9 Ryd(2s)	0.002246759	0.654264950 Hartree

Natural Hybrid Orbitals

Display Range		- / 114
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	0.999997266	-10.187020720 Hartree
2	CR(1)C2 s(100.00%)	0.999997970	-10.196473333 Hartree
3	CR(1)C3 s(100.00%)	0.999997266	-10.187020720 Hartree
4	LP(1)C2 s(30.92%)p2.23(69.07%)d0.00(0.01%)	0.963401667	-0.273642093 Hartree
5	LP(2)C2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.924896865	-0.171036199 Hartree
6	BD(1)C1(C2) 1s(28.99%)p2.45(70.95%)d0.00(0.06%)	0.532462912	-0.079561706 Hartree
7	BD(1)C2(C1) 2s(34.67%)p1.88(65.28%)d0.00(0.05%)	0.467320335	-0.014715490 Hartree
8	BD(1)C1(H7) 1s(25.07%)p2.98(74.84%)d0.00(0.09%)	0.618940685	-0.118443982 Hartree
9	BD(1)H7(C1) 7s(100.00%)	0.384031120	0.097709680 Hartree
10	BD(1)C1(H8) 1s(22.99%)p3.34(76.91%)d0.00(0.09%)	0.610726369	-0.117687894 Hartree
11	BD(1)H8(C1) 8s(100.00%)	0.410591805	0.076959592 Hartree
12	BD(1)C1(H9) 1s(22.99%)p3.34(76.91%)d0.00(0.09%)	0.610726369	-0.117687894 Hartree
13	BD(1)H9(C1) 9s(100.00%)	0.410591805	0.076959592 Hartree
14	BD(1)C2(C3) 2s(34.67%)p1.88(65.28%)d0.00(0.05%)	0.467320335	-0.014715490 Hartree
15	BD(1)C3(C2) 3s(28.99%)p2.45(70.95%)d0.00(0.06%)	0.532462912	-0.079561706 Hartree
16	BD(1)C3(H4) 3s(25.07%)p2.98(74.84%)d0.00(0.09%)	0.618940685	-0.118443982 Hartree
17	BD(1)H4(C3) 4s(100.00%)	0.384031120	0.097709680 Hartree
18	BD(1)C3(H5) 3s(22.99%)p3.34(76.91%)d0.00(0.09%)	0.610726369	-0.117687894 Hartree
19	BD(1)H5(C3) 5s(100.00%)	0.410591805	0.076959592 Hartree
20	BD(1)C3(H6) 3s(22.99%)p3.34(76.91%)d0.00(0.09%)	0.610726369	-0.117687894 Hartree
21	BD(1)H6(C3) 6s(100.00%)	0.410591805	0.076959592 Hartree
22	RY(1)C1 s(5.34%)p13.27(70.82%)d4.47(23.84%)	0.001327110	1.036680568 Hartree
23	RY(2)C1 s(0.00%)p1.00(21.15%)d3.73(78.85%)	0.000937885	1.767041790 Hartree
24	RY(3)C1 s(9.98%)p8.26(82.44%)d0.76(7.58%)	0.000486143	0.762027018 Hartree
25	RY(4)C1 s(19.39%)p0.87(16.95%)d3.28(63.66%)	0.000013686	1.782979595 Hartree
26	RY(5)C1 s(85.64%)p0.03(2.74%)d0.14(11.62%)	0.000000208	3.564058677 Hartree
27	RY(6)C1 s(0.00%)p1.00(77.74%)d0.29(22.26%)	0.000000000	0.909494460 Hartree
28	RY(7)C1 s(0.00%)p1.00(1.24%)d79.64(98.76%)	0.000000639	1.886821865 Hartree
29	RY(8)C1 s(71.85%)p0.31(22.56%)d0.08(5.59%)	0.000001003	1.456325291 Hartree
30	RY(9)C1 s(7.24%)p0.48(3.48%)d12.32(89.27%)	0.000000080	2.260551812 Hartree
31	RY(10)C1 s(0.50%)p2.52(1.26%)d99.99(98.23%)	0.000000002	1.961053781 Hartree
32	RY(1)C2 s(0.00%)p1.00(97.67%)d0.02(2.33%)	0.002615920	0.633425218 Hartree
33	RY(2)C2 s(12.65%)p6.48(82.00%)d0.42(5.35%)	0.002098179	0.670964499 Hartree
34	RY(3)C2 s(0.00%)p1.00(86.56%)d0.16(13.44%)	0.000417334	0.975413968 Hartree
35	RY(4)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000147658	1.942015834 Hartree
36	RY(5)C2 s(0.00%)p1.00(13.51%)d6.40(86.49%)	0.000096256	1.976014343 Hartree
37	RY(6)C2 s(87.84%)p0.11(9.47%)d0.03(2.70%)	0.000061895	1.357550035 Hartree
38	RY(7)C2 s(0.00%)p1.00(2.34%)d41.83(97.66%)	0.000000000	1.738900492 Hartree
39	RY(8)C2 s(94.93%)p0.02(1.77%)d0.03(3.31%)	0.000000204	3.755399050 Hartree
40	RY(9)C2 s(0.76%)p8.30(6.34%)d99.99(92.90%)	0.000000036	2.222205540 Hartree
41	RY(10)C2 s(3.57%)p0.20(0.72%)d26.81(95.71%)	0.000000000	1.870266306 Hartree
42	RY(1)C3 s(5.34%)p13.27(70.82%)d4.47(23.84%)	0.001327110	1.036680568 Hartree
43	RY(2)C3 s(0.00%)p1.00(21.15%)d3.73(78.85%)	0.000937885	1.767041790 Hartree
44	RY(3)C3 s(9.98%)p8.26(82.44%)d0.76(7.58%)	0.000486143	0.762027018 Hartree
45	RY(4)C3 s(19.39%)p0.87(16.95%)d3.28(63.66%)	0.000013686	1.782979595 Hartree
46	RY(5)C3 s(85.64%)p0.03(2.74%)d0.14(11.62%)	0.000000208	3.564058703 Hartree
47	RY(6)C3 s(0.00%)p1.00(77.74%)d0.29(22.26%)	0.000000000	0.909494460 Hartree
48	RY(7)C3 s(0.00%)p1.00(1.24%)d79.64(98.76%)	0.000000639	1.886821865 Hartree
49	RY(8)C3 s(71.85%)p0.31(22.56%)d0.08(5.59%)	0.000001003	1.456325277 Hartree
50	RY(9)C3 s(7.24%)p0.48(3.48%)d12.32(89.27%)	0.000000080	2.260551801 Hartree
51	RY(10)C3 s(0.50%)p2.52(1.26%)d99.99(98.23%)	0.000000002	1.961053780 Hartree
52	RY(1)H4 s(100.00%)	0.000511151	0.652309088 Hartree
53	RY(1)H5 s(100.00%)	0.002233218	0.655014859 Hartree
54	RY(1)H6 s(100.00%)	0.002233218	0.655014859 Hartree
55	RY(1)H7 s(100.00%)	0.000511151	0.652309088 Hartree
56	RY(1)H8 s(100.00%)	0.002233218	0.655014859 Hartree
57	RY(1)H9 s(100.00%)	0.002233218	0.655014859 Hartree
58	CR(1)C1 s(100.00%)	0.999997193	-10.187515903 Hartree
59	CR(1)C2 s(100.00%)	0.999997226	-10.169378539 Hartree
60	CR(1)C3 s(100.00%)	0.999997193	-10.187515903 Hartree
61	LP(1)C2 s(30.92%)p2.23(69.07%)d0.00(0.01%)	0.555698798	-0.080881484 Hartree
62	LP(2)C2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.444417483	0.027895060 Hartree
63	BD(1)C1(C2) 1s(28.99%)p2.45(70.95%)d0.00(0.06%)	0.626150692	-0.117131634 Hartree
64	BD(1)C2(C1) 2s(34.67%)p1.88(65.28%)d0.00(0.05%)	0.361516725	0.107414148 Hartree
65	BD(1)C1(H7) 1s(25.07%)p2.98(74.84%)d0.00(0.09%)	0.626800280	-0.122802245 Hartree
66	BD(1)H7(C1) 7s(100.00%)	0.349735720	0.108077293 Hartree
67	BD(1)C1(H8) 1s(22.99%)p3.34(76.91%)d0.00(0.09%)	0.626800280	-0.122802245 Hartree
68	BD(1)H8(C1) 8s(100.00%)	0.349735720	0.108077293 Hartree
69	BD(1)C1(H9) 1s(22.99%)p3.34(76.91%)d0.00(0.09%)	0.444417483	0.027895060 Hartree
70	BD(1)H9(C1) 9s(100.00%)	0.555698798	-0.080881484 Hartree
71	BD(1)C2(C3) 2s(34.67%)p1.88(65.28%)d0.00(0.05%)	0.626150692	-0.117131634 Hartree
72	BD(1)C3(C2) 3s(28.99%)p2.45(70.95%)d0.00(0.06%)	0.361516725	0.107414148 Hartree
73	BD(1)C3(H4) 3s(25.07%)p2.98(74.84%)d0.00(0.09%)	0.626800280	-0.122802245 Hartree
74	BD(1)H4(C3) 4s(100.00%)	0.349735720	0.108077293 Hartree
75	BD(1)C3(H5) 3s(22.99%)p3.34(76.91%)d0.00(0.09%)	0.626800280	-0.122802245 Hartree
76	BD(1)H5(C3) 5s(100.00%)	0.349735720	0.108077293 Hartree
77	BD(1)C3(H6) 3s(22.99%)p3.34(76.91%)d0.00(0.09%)	0.058016255	0.061059172 Hartree
78	BD(1)H6(C3) 6s(100.00%)	0.056413329	0.032454106 Hartree
79	RY(1)C1 s(5.34%)p13.27(70.82%)d4.47(23.84%)	0.000704538	0.708861061 Hartree
80	RY(2)C1 s(0.00%)p1.00(21.15%)d3.73(78.85%)	0.000101835	0.926065138 Hartree
81	RY(3)C1 s(9.98%)p8.26(82.44%)d0.76(7.58%)	0.000013731	1.572810954 Hartree
82	RY(4)C1 s(19.39%)p0.87(16.95%)d3.28(63.66%)	0.000002135	1.701732822 Hartree
83	RY(5)C1 s(85.64%)p0.03(2.74%)d0.14(11.62%)	0.000000000	2.943675358 Hartree
84	RY(6)C1 s(0.00%)p1.00(77.74%)d0.29(22.26%)	0.000000000	0.924953858 Hartree
85	RY(7)C1 s(0.00%)p1.00(1.24%)d79.64(98.76%)	0.000000000	2.072682737 Hartree
86	RY(8)C1 s(71.85%)p0.31(22.56%)d0.08(5.59%)	0.000000050	2.008899987 Hartree
87	RY(9)C1 s(7.24%)p0.48(3.48%)d12.32(89.27%)	0.000000375	2.564887599 Hartree
88	RY(10)C1 s(0.50%)p2.52(1.26%)d99.99(98.23%)	0.000000002	1.983781787 Hartree
89	RY(1)C2 s(0.00%)p1.00(97.67%)d0.02(2.33%)	0.000440903	0.817449998 Hartree
90	RY(2)C2 s(12.65%)p6.48(82.00%)d0.42(5.35%)	0.000393249	0.748614303 Hartree
91	RY(3)C2 s(0.00%)p1.00(86.56%)d0.16(13.44%)	0.000109777	2.018308525 Hartree
92	RY(4)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000107737	2.220663870 Hartree
93	RY(5)C2 s(0.00%)p1.00(13.51%)d6.40(86.49%)	0.000001810	2.765265811 Hartree
94	RY(6)C2 s(87.84%)p0.11(9.47%)d0.03(2.70%)	0.000000000	0.656888722 Hartree
95	RY(7)C2 s(0.00%)p1.00(2.34%)d41.83(97.66%)	0.000000119	1.997080300 Hartree
96	RY(8)C2 s(94.93%)p0.02(1.77%)d0.03(3.31%)	0.000000000	1.883578685 Hartree
97	RY(9)C2 s(0.76%)p8.30(6.34%)d99.99(92.90%)	0.000000000	2.673341822 Hartree
98	RY(10)C2 s(3.57%)p0.20(0.72%)d26.81(95.71%)	0.000000000	2.041519079 Hartree
99	RY(1)C3 s(5.34%)p13.27(70.82%)d4.47(23.84%)	0.000704538	0.708861061 Hartree
100	RY(2)C3 s(0.00%)p1.00(21.15%)d3.73(78.85%)	0.000101835	0.926065138 Hartree
101	RY(3)C3 s(9.98%)p8.26(82.44%)d0.76(7.58%)	0.000013731	1.572810954 Hartree
102	RY(4)C3 s(19.39%)p0.87(16.95%)d3.28(63.66%)	0.000002135	1.701732820 Hartree
103	RY(5)C3 s(85.64%)p0.03(2.74%)d0.14(11.62%)	0.000000000	2.943674992 Hartree
104	RY(6)C3 s(0.00%)p1.00(77.74%)d0.29(22.26%)	0.000000000	0.924953858 Hartree
105	RY(7)C3 s(0.00%)p1.00(1.24%)d79.64(98.76%)	0.000000000	2.072682737 Hartree
106	RY(8)C3 s(71.85%)p0.31(22.56%)d0.08(5.59%)	0.000000050	2.008899989 Hartree
107	RY(9)C3 s(7.24%)p0.48(3.48%)d12.32(89.27%)	0.000000375	2.564887607 Hartree
108	RY(10)C3 s(0.50%)p2.52(1.26%)d99.99(98.23%)	0.000000002	1.983782146 Hartree
109	RY(1)H4 s(100.00%)	0.000314957	0.655370836 Hartree
110	RY(1)H5 s(100.00%)	0.000134642	0.653647624 Hartree
111	RY(1)H6 s(100.00%)	0.000134642	0.653647624 Hartree
112	RY(1)H7 s(100.00%)	0.000314957	0.655370836 Hartree
113	RY(1)H8 s(100.00%)	0.000134642	0.653647624 Hartree
114	RY(1)H9 s(100.00%)	0.000134642	0.653647624 Hartree

Natural Bond Orbitals

Display Range		- / 114
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	0.999997266	-10.187020720 Hartree
2	CR(1)C2	2	0.999997970	-10.196473333 Hartree
3	CR(1)C3	3	0.999997266	-10.187020720 Hartree
4	LP(1)C2	4	0.963401667	-0.273642093 Hartree
5	LP(2)C2	5	0.924896865	-0.171036199 Hartree
6	BD(1)C1-C2	6, 7	0.996173600	-0.559040535 Hartree
7	BD(1)C1-H7	8, 9	0.995253302	-0.470434597 Hartree
8	BD(1)C1-H8	10, 11	0.998356157	-0.468302524 Hartree
9	BD(1)C1-H9	12, 13	0.998356157	-0.468302524 Hartree
10	BD(1)C2-C3	14, 15	0.996173600	-0.559040535 Hartree
11	BD(1)C3-H4	16, 17	0.995253302	-0.470434597 Hartree
12	BD(1)C3-H5	18, 19	0.998356157	-0.468302524 Hartree
13	BD(1)C3-H6	20, 21	0.998356157	-0.468302524 Hartree
14	BD*(1)C1-C2		0.003609647	0.464763340 Hartree
15	BD*(1)C1-H7		0.007718502	0.449700295 Hartree
16	BD*(1)C1-H8		0.022962018	0.427574222 Hartree
17	BD*(1)C1-H9		0.022962018	0.427574222 Hartree
18	BD*(1)C2-C3		0.003609647	0.464763340 Hartree
19	BD*(1)C3-H4		0.007718502	0.449700295 Hartree
20	BD*(1)C3-H5		0.022962018	0.427574222 Hartree
21	BD*(1)C3-H6		0.022962018	0.427574222 Hartree
22	RY(1)C1	22	0.001327110	1.036680568 Hartree
23	RY(2)C1	23	0.000937885	1.767041790 Hartree
24	RY(3)C1	24	0.000486143	0.762027018 Hartree
25	RY(4)C1	25	0.000013686	1.782979595 Hartree
26	RY(5)C1	26	0.000000208	3.564058677 Hartree
27	RY(6)C1	27	0.000000000	0.909494460 Hartree
28	RY(7)C1	28	0.000000639	1.886821865 Hartree
29	RY(8)C1	29	0.000001003	1.456325291 Hartree
30	RY(9)C1	30	0.000000080	2.260551812 Hartree
31	RY(10)C1	31	0.000000002	1.961053781 Hartree
32	RY(1)C2	32	0.002615920	0.633425218 Hartree
33	RY(2)C2	33	0.002098179	0.670964499 Hartree
34	RY(3)C2	34	0.000417334	0.975413968 Hartree
35	RY(4)C2	35	0.000147658	1.942015834 Hartree
36	RY(5)C2	36	0.000096256	1.976014343 Hartree
37	RY(6)C2	37	0.000061895	1.357550035 Hartree
38	RY(7)C2	38	0.000000000	1.738900492 Hartree
39	RY(8)C2	39	0.000000204	3.755399050 Hartree
40	RY(9)C2	40	0.000000036	2.222205540 Hartree
41	RY(10)C2	41	0.000000000	1.870266306 Hartree
42	RY(1)C3	42	0.001327110	1.036680568 Hartree
43	RY(2)C3	43	0.000937885	1.767041790 Hartree
44	RY(3)C3	44	0.000486143	0.762027018 Hartree
45	RY(4)C3	45	0.000013686	1.782979595 Hartree
46	RY(5)C3	46	0.000000208	3.564058703 Hartree
47	RY(6)C3	47	0.000000000	0.909494460 Hartree
48	RY(7)C3	48	0.000000639	1.886821865 Hartree
49	RY(8)C3	49	0.000001003	1.456325277 Hartree
50	RY(9)C3	50	0.000000080	2.260551801 Hartree
51	RY(10)C3	51	0.000000002	1.961053780 Hartree
52	RY(1)H4	52	0.000511151	0.652309088 Hartree
53	RY(1)H5	53	0.002233218	0.655014859 Hartree
54	RY(1)H6	54	0.002233218	0.655014859 Hartree
55	RY(1)H7	55	0.000511151	0.652309088 Hartree
56	RY(1)H8	56	0.002233218	0.655014859 Hartree
57	RY(1)H9	57	0.002233218	0.655014859 Hartree
58	CR(1)C1	58	0.999997193	-10.187515903 Hartree
59	CR(1)C2	59	0.999997226	-10.169378539 Hartree
60	CR(1)C3	60	0.999997193	-10.187515903 Hartree
61	LP(1)C2	61	0.997955466	-0.539215587 Hartree
62	LP(2)C2	62	0.986125638	-0.462238248 Hartree
63	BD(1)C1-C2	63, 64	0.975875823	-0.461070560 Hartree
64	BD(1)C1-H7	65, 66	0.975875823	-0.461070560 Hartree
65	BD(1)C1-H8	67, 68	0.997955466	-0.539215587 Hartree
66	BD(1)C1-H9	69, 70	0.986125638	-0.462238248 Hartree
67	BD(1)C2-C3	71, 72	0.975875823	-0.461070560 Hartree
68	BD(1)C3-H4	73, 74	0.975875823	-0.461070560 Hartree
69	BD(1)C3-H5	75, 76	0.058016255	0.061059172 Hartree
70	BD(1)C3-H6	77, 78	0.056413329	0.032454106 Hartree
71	BD*(1)C1-C2		0.002160815	0.486229163 Hartree
72	BD*(1)C1-H7		0.001541779	0.452520761 Hartree
73	BD*(1)C1-H8		0.000660177	0.446345608 Hartree
74	BD*(1)C1-H9		0.000660177	0.446345608 Hartree
75	BD*(1)C2-C3		0.002160815	0.486229163 Hartree
76	BD*(1)C3-H4		0.001541779	0.452520761 Hartree
77	BD*(1)C3-H5		0.000660177	0.446345608 Hartree
78	BD*(1)C3-H6		0.000660177	0.446345608 Hartree
79	RY(1)C1	79	0.000704538	0.708861061 Hartree
80	RY(2)C1	80	0.000101835	0.926065138 Hartree
81	RY(3)C1	81	0.000013731	1.572810954 Hartree
82	RY(4)C1	82	0.000002135	1.701732822 Hartree
83	RY(5)C1	83	0.000000000	2.943675358 Hartree
84	RY(6)C1	84	0.000000000	0.924953858 Hartree
85	RY(7)C1	85	0.000000000	2.072682737 Hartree
86	RY(8)C1	86	0.000000050	2.008899987 Hartree
87	RY(9)C1	87	0.000000375	2.564887599 Hartree
88	RY(10)C1	88	0.000000002	1.983781787 Hartree
89	RY(1)C2	89	0.000440903	0.817449998 Hartree
90	RY(2)C2	90	0.000393249	0.748614303 Hartree
91	RY(3)C2	91	0.000109777	2.018308525 Hartree
92	RY(4)C2	92	0.000107737	2.220663870 Hartree
93	RY(5)C2	93	0.000001810	2.765265811 Hartree
94	RY(6)C2	94	0.000000000	0.656888722 Hartree
95	RY(7)C2	95	0.000000119	1.997080300 Hartree
96	RY(8)C2	96	0.000000000	1.883578685 Hartree
97	RY(9)C2	97	0.000000000	2.673341822 Hartree
98	RY(10)C2	98	0.000000000	2.041519079 Hartree
99	RY(1)C3	99	0.000704538	0.708861061 Hartree
100	RY(2)C3	100	0.000101835	0.926065138 Hartree
101	RY(3)C3	101	0.000013731	1.572810954 Hartree
102	RY(4)C3	102	0.000002135	1.701732820 Hartree
103	RY(5)C3	103	0.000000000	2.943674992 Hartree
104	RY(6)C3	104	0.000000000	0.924953858 Hartree
105	RY(7)C3	105	0.000000000	2.072682737 Hartree
106	RY(8)C3	106	0.000000050	2.008899989 Hartree
107	RY(9)C3	107	0.000000375	2.564887607 Hartree
108	RY(10)C3	108	0.000000002	1.983782146 Hartree
109	RY(1)H4	109	0.000314957	0.655370836 Hartree
110	RY(1)H5	110	0.000134642	0.653647624 Hartree
111	RY(1)H6	111	0.000134642	0.653647624 Hartree
112	RY(1)H7	112	0.000314957	0.655370836 Hartree
113	RY(1)H8	113	0.000134642	0.653647624 Hartree
114	RY(1)H9	114	0.000134642	0.653647624 Hartree

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