1 |
CR(1)C1 s(100.00%) |
1.999994211 |
-10.183346942 Hartree |
|
|
2 |
CR(1)C2 s(100.00%) |
1.999994517 |
-10.172597842 Hartree |
|
|
3 |
CR(1)C6 s(100.00%) |
1.999996683 |
-10.186589968 Hartree |
|
|
4 |
CR(1)C7 s(100.00%) |
1.999994211 |
-10.183346942 Hartree |
|
|
5 |
CR(1)C8 s(100.00%) |
1.999994517 |
-10.172597842 Hartree |
|
|
6 |
CR(1)C14 s(100.00%) |
1.999996579 |
-10.162878336 Hartree |
|
|
7 |
BD(1)C1(C2) 1s(27.96%)p2.58(72.00%)d0.00(0.04%) |
1.010949633 |
-0.056792113 Hartree |
|
|
8 |
BD(1)C2(C1) 2s(28.50%)p2.51(71.45%)d0.00(0.05%) |
0.986161224 |
-0.048159653 Hartree |
|
|
9 |
BD(1)C1(C6) 1s(28.26%)p2.54(71.68%)d0.00(0.05%) |
1.004109141 |
-0.042818791 Hartree |
|
|
10 |
BD(1)C6(C1) 6s(30.97%)p2.23(68.98%)d0.00(0.05%) |
0.999872043 |
-0.036152027 Hartree |
|
|
11 |
BD(1)C1(H17) 1s(21.91%)p3.56(78.01%)d0.00(0.09%) |
1.228744370 |
-0.104856653 Hartree |
|
|
12 |
BD(1)H17(C1) 17s(100.00%) |
0.758856190 |
0.100646855 Hartree |
|
|
13 |
BD(1)C1(H18) 1s(21.91%)p3.56(78.01%)d0.00(0.09%) |
1.228744370 |
-0.104856653 Hartree |
|
|
14 |
BD(1)H18(C1) 18s(100.00%) |
0.758856190 |
0.100646855 Hartree |
|
|
15 |
BD(1)C2(H3) 2s(23.87%)p3.19(76.05%)d0.00(0.09%) |
1.231471252 |
-0.101376192 Hartree |
|
|
16 |
BD(1)H3(C2) 3s(100.00%) |
0.762654904 |
0.108051478 Hartree |
|
|
17 |
BD(1)C2(H4) 2s(23.81%)p3.20(76.10%)d0.00(0.09%) |
1.231000255 |
-0.103728897 Hartree |
|
|
18 |
BD(1)H4(C2) 4s(100.00%) |
0.767973702 |
0.106390446 Hartree |
|
|
19 |
BD(1)C2(H5) 2s(23.81%)p3.20(76.10%)d0.00(0.09%) |
1.231000255 |
-0.103728897 Hartree |
|
|
20 |
BD(1)H5(C2) 5s(100.00%) |
0.767973702 |
0.106390446 Hartree |
|
|
21 |
BD(1)C6(C7) 6s(30.97%)p2.23(68.98%)d0.00(0.05%) |
0.999872043 |
-0.036152027 Hartree |
|
|
22 |
BD(1)C7(C6) 7s(28.26%)p2.54(71.68%)d0.00(0.05%) |
1.004109141 |
-0.042818791 Hartree |
|
|
23 |
BD(1)C6(C14) 6s(37.98%)p1.63(61.97%)d0.00(0.06%) |
1.026914405 |
0.029809625 Hartree |
|
|
24 |
BD(1)C14(C6) 14s(39.88%)p1.51(60.03%)d0.00(0.09%) |
0.973656100 |
0.062530019 Hartree |
|
|
25 |
BD(2)C6(C14) 6s(0.00%)p1.00(99.92%)d0.00(0.08%) |
0.967954122 |
-0.080573083 Hartree |
|
|
26 |
BD(2)C14(C6) 14s(0.00%)p1.00(99.93%)d0.00(0.07%) |
1.058611674 |
-0.097909936 Hartree |
|
|
27 |
BD(1)C7(C8) 7s(27.96%)p2.58(72.00%)d0.00(0.04%) |
1.010949633 |
-0.056792113 Hartree |
|
|
28 |
BD(1)C8(C7) 8s(28.50%)p2.51(71.45%)d0.00(0.05%) |
0.986161224 |
-0.048159653 Hartree |
|
|
29 |
BD(1)C7(H12) 7s(21.91%)p3.56(78.01%)d0.00(0.09%) |
1.228744370 |
-0.104856653 Hartree |
|
|
30 |
BD(1)H12(C7) 12s(100.00%) |
0.758856190 |
0.100646855 Hartree |
|
|
31 |
BD(1)C7(H13) 7s(21.91%)p3.56(78.01%)d0.00(0.09%) |
1.228744370 |
-0.104856653 Hartree |
|
|
32 |
BD(1)H13(C7) 13s(100.00%) |
0.758856190 |
0.100646855 Hartree |
|
|
33 |
BD(1)C8(H9) 8s(23.87%)p3.19(76.05%)d0.00(0.09%) |
1.231471252 |
-0.101376192 Hartree |
|
|
34 |
BD(1)H9(C8) 9s(100.00%) |
0.762654904 |
0.108051478 Hartree |
|
|
35 |
BD(1)C8(H10) 8s(23.81%)p3.20(76.10%)d0.00(0.09%) |
1.231000255 |
-0.103728897 Hartree |
|
|
36 |
BD(1)H10(C8) 10s(100.00%) |
0.767973702 |
0.106390446 Hartree |
|
|
37 |
BD(1)C8(H11) 8s(23.81%)p3.20(76.10%)d0.00(0.09%) |
1.231000255 |
-0.103728897 Hartree |
|
|
38 |
BD(1)H11(C8) 11s(100.00%) |
0.767973702 |
0.106390446 Hartree |
|
|
39 |
BD(1)C14(H15) 14s(30.02%)p2.33(69.88%)d0.00(0.09%) |
1.212583527 |
-0.085954768 Hartree |
|
|
40 |
BD(1)H15(C14) 15s(100.00%) |
0.781093660 |
0.115479280 Hartree |
|
|
41 |
BD(1)C14(H16) 14s(30.02%)p2.33(69.88%)d0.00(0.09%) |
1.212583527 |
-0.085954768 Hartree |
|
|
42 |
BD(1)H16(C14) 16s(100.00%) |
0.781093660 |
0.115479280 Hartree |
|
|
43 |
RY(1)C1 s(1.66%)p54.07(89.65%)d5.24(8.69%) |
0.002516708 |
0.885165336 Hartree |
|
|
44 |
RY(2)C1 s(0.00%)p1.00(80.92%)d0.24(19.08%) |
0.001788888 |
1.153146766 Hartree |
|
|
45 |
RY(3)C1 s(0.60%)p99.99(72.59%)d44.58(26.80%) |
0.000796476 |
1.080693004 Hartree |
|
|
46 |
RY(4)C1 s(0.00%)p1.00(0.92%)d99.99(99.08%) |
0.000337726 |
1.908247613 Hartree |
|
|
47 |
RY(5)C1 s(84.06%)p0.07(5.63%)d0.12(10.31%) |
0.000208947 |
1.682038651 Hartree |
|
|
48 |
RY(6)C1 s(17.70%)p0.92(16.35%)d3.73(65.95%) |
0.000037355 |
2.130561014 Hartree |
|
|
49 |
RY(7)C1 s(42.09%)p0.16(6.55%)d1.22(51.35%) |
0.000027588 |
2.814342159 Hartree |
|
|
50 |
RY(8)C1 s(23.62%)p0.05(1.19%)d3.18(75.19%) |
0.000002680 |
2.401127118 Hartree |
|
|
51 |
RY(9)C1 s(0.00%)p1.00(18.28%)d4.47(81.72%) |
0.000001005 |
1.772287343 Hartree |
|
|
52 |
RY(10)C1 s(30.24%)p0.27(8.21%)d2.04(61.55%) |
0.000001544 |
2.606399308 Hartree |
|
|
53 |
RY(1)C2 s(1.73%)p52.23(90.41%)d4.54(7.86%) |
0.001956655 |
0.921561447 Hartree |
|
|
54 |
RY(2)C2 s(0.00%)p1.00(80.16%)d0.25(19.84%) |
0.001306740 |
0.973811940 Hartree |
|
|
55 |
RY(3)C2 s(32.40%)p1.57(50.89%)d0.52(16.71%) |
0.000233571 |
1.071748304 Hartree |
|
|
56 |
RY(4)C2 s(39.49%)p1.10(43.59%)d0.43(16.92%) |
0.000138558 |
1.410603445 Hartree |
|
|
57 |
RY(5)C2 s(0.00%)p1.00(8.72%)d10.47(91.28%) |
0.000015200 |
1.929240012 Hartree |
|
|
58 |
RY(6)C2 s(4.18%)p0.74(3.10%)d22.16(92.72%) |
0.000014959 |
2.059924375 Hartree |
|
|
59 |
RY(7)C2 s(31.07%)p0.21(6.56%)d2.01(62.37%) |
0.000006592 |
1.979446435 Hartree |
|
|
60 |
RY(8)C2 s(0.00%)p1.00(11.24%)d7.90(88.76%) |
0.000002227 |
1.735198256 Hartree |
|
|
61 |
RY(9)C2 s(61.42%)p0.08(4.85%)d0.55(33.73%) |
0.000001259 |
2.978765654 Hartree |
|
|
62 |
RY(10)C2 s(29.72%)p0.03(0.79%)d2.34(69.49%) |
0.000000118 |
2.671110907 Hartree |
|
|
63 |
RY(1)H3 s(100.00%) |
0.000756490 |
0.657982250 Hartree |
|
|
64 |
RY(1)H4 s(100.00%) |
0.001117642 |
0.685867107 Hartree |
|
|
65 |
RY(1)H5 s(100.00%) |
0.001117642 |
0.685867107 Hartree |
|
|
66 |
RY(1)C6 s(9.16%)p9.78(89.51%)d0.15(1.33%) |
0.004099619 |
0.895286358 Hartree |
|
|
67 |
RY(2)C6 s(0.00%)p1.00(89.89%)d0.11(10.11%) |
0.003786862 |
1.272513087 Hartree |
|
|
68 |
RY(3)C6 s(0.00%)p1.00(83.23%)d0.20(16.77%) |
0.003082784 |
0.914252986 Hartree |
|
|
69 |
RY(4)C6 s(15.06%)p0.01(0.08%)d5.64(84.87%) |
0.000379656 |
2.250298241 Hartree |
|
|
70 |
RY(5)C6 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
0.000191320 |
1.922743960 Hartree |
|
|
71 |
RY(6)C6 s(80.10%)p0.08(6.77%)d0.16(13.13%) |
0.000161683 |
2.160212636 Hartree |
|
|
72 |
RY(7)C6 s(0.00%)p1.00(10.16%)d8.85(89.84%) |
0.000038492 |
2.216286331 Hartree |
|
|
73 |
RY(8)C6 s(92.18%)p0.04(3.66%)d0.05(4.16%) |
0.000014204 |
3.206776058 Hartree |
|
|
74 |
RY(9)C6 s(0.00%)p1.00(16.85%)d4.94(83.15%) |
0.000001689 |
1.796168651 Hartree |
|
|
75 |
RY(10)C6 s(3.59%)p0.00(0.00%)d26.85(96.41%) |
0.000000152 |
2.359192599 Hartree |
|
|
76 |
RY(1)C7 s(1.66%)p54.07(89.65%)d5.24(8.69%) |
0.002516708 |
0.885165336 Hartree |
|
|
77 |
RY(2)C7 s(0.00%)p1.00(80.92%)d0.24(19.08%) |
0.001788888 |
1.153146766 Hartree |
|
|
78 |
RY(3)C7 s(0.60%)p99.99(72.59%)d44.58(26.80%) |
0.000796476 |
1.080693004 Hartree |
|
|
79 |
RY(4)C7 s(0.00%)p1.00(0.92%)d99.99(99.08%) |
0.000337726 |
1.908247613 Hartree |
|
|
80 |
RY(5)C7 s(84.06%)p0.07(5.63%)d0.12(10.31%) |
0.000208947 |
1.682038650 Hartree |
|
|
81 |
RY(6)C7 s(17.70%)p0.92(16.35%)d3.73(65.95%) |
0.000037355 |
2.130561013 Hartree |
|
|
82 |
RY(7)C7 s(42.09%)p0.16(6.55%)d1.22(51.35%) |
0.000027588 |
2.814342161 Hartree |
|
|
83 |
RY(8)C7 s(23.62%)p0.05(1.19%)d3.18(75.19%) |
0.000002680 |
2.401127122 Hartree |
|
|
84 |
RY(9)C7 s(0.00%)p1.00(18.28%)d4.47(81.72%) |
0.000001005 |
1.772287343 Hartree |
|
|
85 |
RY(10)C7 s(30.24%)p0.27(8.21%)d2.04(61.55%) |
0.000001544 |
2.606399303 Hartree |
|
|
86 |
RY(1)C8 s(1.73%)p52.23(90.41%)d4.54(7.86%) |
0.001956655 |
0.921561447 Hartree |
|
|
87 |
RY(2)C8 s(0.00%)p1.00(80.16%)d0.25(19.84%) |
0.001306740 |
0.973811940 Hartree |
|
|
88 |
RY(3)C8 s(32.40%)p1.57(50.89%)d0.52(16.71%) |
0.000233571 |
1.071748304 Hartree |
|
|
89 |
RY(4)C8 s(39.49%)p1.10(43.59%)d0.43(16.92%) |
0.000138558 |
1.410603444 Hartree |
|
|
90 |
RY(5)C8 s(0.00%)p1.00(8.72%)d10.47(91.28%) |
0.000015200 |
1.929240012 Hartree |
|
|
91 |
RY(6)C8 s(4.18%)p0.74(3.10%)d22.16(92.72%) |
0.000014959 |
2.059924375 Hartree |
|
|
92 |
RY(7)C8 s(31.07%)p0.21(6.56%)d2.01(62.37%) |
0.000006592 |
1.979446432 Hartree |
|
|
93 |
RY(8)C8 s(0.00%)p1.00(11.24%)d7.90(88.76%) |
0.000002227 |
1.735198256 Hartree |
|
|
94 |
RY(9)C8 s(61.42%)p0.08(4.85%)d0.55(33.73%) |
0.000001259 |
2.978765654 Hartree |
|
|
95 |
RY(10)C8 s(29.72%)p0.03(0.79%)d2.34(69.49%) |
0.000000118 |
2.671110910 Hartree |
|
|
96 |
RY(1)H9 s(100.00%) |
0.000756490 |
0.657982250 Hartree |
|
|
97 |
RY(1)H10 s(100.00%) |
0.001117642 |
0.685867107 Hartree |
|
|
98 |
RY(1)H11 s(100.00%) |
0.001117642 |
0.685867107 Hartree |
|
|
99 |
RY(1)H12 s(100.00%) |
0.001730436 |
0.685196176 Hartree |
|
|
100 |
RY(1)H13 s(100.00%) |
0.001730436 |
0.685196176 Hartree |
|
|
101 |
RY(1)C14 s(0.00%)p1.00(90.89%)d0.10(9.11%) |
0.002698863 |
1.227501572 Hartree |
|
|
102 |
RY(2)C14 s(19.45%)p4.13(80.36%)d0.01(0.19%) |
0.000662744 |
0.692779922 Hartree |
|
|
103 |
RY(3)C14 s(0.00%)p1.00(94.00%)d0.06(6.00%) |
0.000247053 |
0.666345100 Hartree |
|
|
104 |
RY(4)C14 s(48.21%)p0.08(4.00%)d0.99(47.79%) |
0.000057777 |
2.230154229 Hartree |
|
|
105 |
RY(5)C14 s(0.00%)p1.00(9.20%)d9.87(90.80%) |
0.000011116 |
2.122150844 Hartree |
|
|
106 |
RY(6)C14 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
0.000007995 |
1.708702009 Hartree |
|
|
107 |
RY(7)C14 s(54.32%)p0.25(13.64%)d0.59(32.03%) |
0.000005766 |
1.485669929 Hartree |
|
|
108 |
RY(8)C14 s(0.00%)p1.00(6.07%)d15.48(93.93%) |
0.000000810 |
1.892518573 Hartree |
|
|
109 |
RY(9)C14 s(64.16%)p0.03(1.89%)d0.53(33.95%) |
0.000000343 |
3.537512355 Hartree |
|
|
110 |
RY(10)C14 s(13.93%)p0.02(0.21%)d6.16(85.86%) |
0.000000614 |
2.222322231 Hartree |
|
|
111 |
RY(1)H15 s(100.00%) |
0.000829860 |
0.695156464 Hartree |
|
|
112 |
RY(1)H16 s(100.00%) |
0.000829860 |
0.695156464 Hartree |
|
|
113 |
RY(1)H17 s(100.00%) |
0.001730436 |
0.685196176 Hartree |
|
|
114 |
RY(1)H18 s(100.00%) |
0.001730436 |
0.685196176 Hartree |
|
|