1 |
CR(1)C1 s(100.00%) |
1.999993856 |
-10.398687751 Hartree |
|
|
2 |
CR(1)C2 s(100.00%) |
1.999995948 |
-10.451057300 Hartree |
|
|
3 |
CR(1)C3 s(100.00%) |
1.999996999 |
-10.518531659 Hartree |
|
|
4 |
CR(1)C4 s(100.00%) |
1.999993745 |
-10.436909447 Hartree |
|
|
5 |
BD(1)C1(C2) 1s(24.05%)p3.16(75.87%)d0.00(0.08%) |
0.865119915 |
-0.263366490 Hartree |
|
|
6 |
BD(1)C2(C1) 2s(36.04%)p1.77(63.93%)d0.00(0.03%) |
1.062998321 |
-0.319353286 Hartree |
|
|
7 |
BD(1)C1(H9) 1s(24.88%)p3.02(75.04%)d0.00(0.08%) |
1.272191694 |
-0.322609869 Hartree |
|
|
8 |
BD(1)H9(C1) 9s(100.00%) |
0.701398948 |
-0.061619221 Hartree |
|
|
9 |
BD(1)C1(H10) 1s(24.88%)p3.02(75.04%)d0.00(0.08%) |
1.272191694 |
-0.322609869 Hartree |
|
|
10 |
BD(1)H10(C1) 10s(100.00%) |
0.701398948 |
-0.061619221 Hartree |
|
|
11 |
BD(1)C1(H11) 1s(26.21%)p2.81(73.71%)d0.00(0.08%) |
1.270981302 |
-0.322640033 Hartree |
|
|
12 |
BD(1)H11(C1) 11s(100.00%) |
0.722602133 |
-0.066682911 Hartree |
|
|
13 |
BD(1)C2(C3) 2s(37.44%)p1.67(62.46%)d0.00(0.10%) |
0.992091481 |
-0.184946928 Hartree |
|
|
14 |
BD(1)C3(C2) 3s(50.98%)p0.96(48.97%)d0.00(0.06%) |
1.014295416 |
-0.210865693 Hartree |
|
|
15 |
BD(2)C2(C3) 2s(0.00%)p1.00(99.84%)d0.00(0.16%) |
0.953090628 |
-0.338937956 Hartree |
|
|
16 |
BD(2)C3(C2) 3s(0.00%)p1.00(99.93%)d0.00(0.07%) |
1.099286195 |
-0.361230222 Hartree |
|
|
17 |
BD(1)C2(H8) 2s(26.53%)p2.77(73.40%)d0.00(0.08%) |
1.260269441 |
-0.376710529 Hartree |
|
|
18 |
BD(1)H8(C2) 8s(100.00%) |
0.635117923 |
-0.109976051 Hartree |
|
|
19 |
BD(1)C3(C4) 3s(48.93%)p1.04(51.02%)d0.00(0.05%) |
1.032427421 |
-0.325891533 Hartree |
|
|
20 |
BD(1)C4(C3) 4s(26.89%)p2.72(73.02%)d0.00(0.09%) |
0.970305283 |
-0.282660589 Hartree |
|
|
21 |
BD(1)C4(H5) 4s(25.90%)p2.86(74.04%)d0.00(0.07%) |
1.298260519 |
-0.373714351 Hartree |
|
|
22 |
BD(1)H5(C4) 5s(100.00%) |
0.666397824 |
-0.086042074 Hartree |
|
|
23 |
BD(1)C4(H6) 4s(25.90%)p2.86(74.04%)d0.00(0.07%) |
1.298260519 |
-0.373714351 Hartree |
|
|
24 |
BD(1)H6(C4) 6s(100.00%) |
0.666397824 |
-0.086042074 Hartree |
|
|
25 |
BD(1)C4(H7) 4s(21.39%)p3.67(78.51%)d0.00(0.10%) |
1.248285334 |
-0.382479042 Hartree |
|
|
26 |
BD(1)H7(C4) 7s(100.00%) |
0.629536146 |
-0.128753402 Hartree |
|
|
27 |
RY(1)C1 s(1.72%)p55.21(94.96%)d1.93(3.32%) |
0.346591927 |
-0.318559458 Hartree |
|
|
28 |
RY(2)C1 s(0.00%)p1.00(57.03%)d0.75(42.97%) |
0.002738263 |
0.540430363 Hartree |
|
|
29 |
RY(3)C1 s(21.84%)p3.44(75.13%)d0.14(3.03%) |
0.000610869 |
1.064240804 Hartree |
|
|
30 |
RY(4)C1 s(76.16%)p0.03(2.23%)d0.28(21.61%) |
0.000342260 |
0.594686092 Hartree |
|
|
31 |
RY(5)C1 s(4.87%)p0.31(1.49%)d19.21(93.64%) |
0.000005446 |
2.678912830 Hartree |
|
|
32 |
RY(6)C1 s(0.00%)p1.00(40.22%)d1.49(59.78%) |
0.000002345 |
1.659139992 Hartree |
|
|
33 |
RY(7)C1 s(68.49%)p0.29(19.65%)d0.17(11.86%) |
0.000002269 |
1.160746831 Hartree |
|
|
34 |
RY(8)C1 s(0.00%)p1.00(2.85%)d34.12(97.15%) |
0.000000035 |
2.113649824 Hartree |
|
|
35 |
RY(9)C1 s(9.66%)p0.08(0.74%)d9.28(89.61%) |
0.000000000 |
1.716360302 Hartree |
|
|
36 |
RY(10)C1 s(17.25%)p0.35(6.02%)d4.45(76.73%) |
0.000000005 |
2.107854653 Hartree |
|
|
37 |
RY(1)C2 s(49.49%)p1.00(49.71%)d0.02(0.80%) |
0.000000892 |
1.856227780 Hartree |
|
|
38 |
RY(2)C2 s(0.00%)p1.00(49.32%)d1.03(50.68%) |
0.002252460 |
0.761730534 Hartree |
|
|
39 |
RY(3)C2 s(21.42%)p2.09(44.78%)d1.58(33.80%) |
0.001195044 |
1.080048587 Hartree |
|
|
40 |
RY(4)C2 s(66.83%)p0.46(30.83%)d0.03(2.34%) |
0.001147556 |
1.223167312 Hartree |
|
|
41 |
RY(5)C2 s(8.18%)p2.05(16.80%)d9.17(75.02%) |
0.000077619 |
2.084605779 Hartree |
|
|
42 |
RY(6)C2 s(0.00%)p1.00(50.07%)d1.00(49.93%) |
0.000050291 |
1.974665549 Hartree |
|
|
43 |
RY(7)C2 s(44.51%)p0.50(22.27%)d0.75(33.22%) |
0.000034604 |
1.039657421 Hartree |
|
|
44 |
RY(8)C2 s(0.00%)p1.00(0.77%)d99.99(99.23%) |
0.000002157 |
2.362239958 Hartree |
|
|
45 |
RY(9)C2 s(8.71%)p4.01(34.90%)d6.48(56.40%) |
0.000000000 |
1.532020051 Hartree |
|
|
46 |
RY(10)C2 s(0.85%)p1.09(0.93%)d99.99(98.23%) |
0.000000050 |
1.553703883 Hartree |
|
|
47 |
RY(1)C3 s(0.00%)p1.00(77.81%)d0.29(22.19%) |
0.000000235 |
1.903809238 Hartree |
|
|
48 |
RY(2)C3 s(18.43%)p4.31(79.43%)d0.12(2.13%) |
0.002633813 |
0.714452398 Hartree |
|
|
49 |
RY(3)C3 s(2.06%)p18.50(38.04%)d29.13(59.90%) |
0.001674439 |
0.948054424 Hartree |
|
|
50 |
RY(4)C3 s(77.82%)p0.25(19.24%)d0.04(2.94%) |
0.001313510 |
1.335927048 Hartree |
|
|
51 |
RY(5)C3 s(0.00%)p1.00(21.84%)d3.58(78.16%) |
0.000408060 |
0.787458177 Hartree |
|
|
52 |
RY(6)C3 s(1.65%)p37.40(61.60%)d22.31(36.75%) |
0.000097636 |
1.534624381 Hartree |
|
|
53 |
RY(7)C3 s(1.48%)p0.39(0.58%)d66.36(97.95%) |
0.000078990 |
0.980133769 Hartree |
|
|
54 |
RY(8)C3 s(17.55%)p0.01(0.18%)d4.69(82.27%) |
0.000008112 |
1.513146664 Hartree |
|
|
55 |
RY(9)C3 s(0.00%)p1.00(0.43%)d99.99(99.57%) |
0.000001307 |
3.219919422 Hartree |
|
|
56 |
RY(10)C3 s(81.11%)p0.01(0.94%)d0.22(17.95%) |
0.000000000 |
1.459571911 Hartree |
|
|
57 |
RY(1)C4 s(0.00%)p1.00(64.83%)d0.54(35.17%) |
0.000000010 |
3.152091578 Hartree |
|
|
58 |
RY(2)C4 s(55.14%)p0.81(44.61%)d0.00(0.25%) |
0.001441312 |
0.998989871 Hartree |
|
|
59 |
RY(3)C4 s(1.34%)p19.40(25.99%)d54.22(72.67%) |
0.000824064 |
0.790268030 Hartree |
|
|
60 |
RY(4)C4 s(11.31%)p6.34(71.77%)d1.50(16.92%) |
0.000053414 |
1.401540260 Hartree |
|
|
61 |
RY(5)C4 s(66.42%)p0.28(18.29%)d0.23(15.30%) |
0.000006603 |
0.804301989 Hartree |
|
|
62 |
RY(6)C4 s(0.00%)p1.00(33.89%)d1.95(66.11%) |
0.000001383 |
2.930103902 Hartree |
|
|
63 |
RY(7)C4 s(60.47%)p0.52(31.39%)d0.13(8.14%) |
0.000001443 |
1.265285953 Hartree |
|
|
64 |
RY(8)C4 s(2.96%)p2.13(6.30%)d30.68(90.75%) |
0.000001986 |
1.683973352 Hartree |
|
|
65 |
RY(9)C4 s(0.00%)p1.00(1.36%)d72.65(98.64%) |
0.000000118 |
1.919335839 Hartree |
|
|
66 |
RY(10)C4 s(2.29%)p0.86(1.97%)d41.83(95.74%) |
0.000000000 |
1.616966954 Hartree |
|
|
67 |
RY(1)H5 s(100.00%) |
0.000000004 |
1.793300834 Hartree |
|
|
68 |
RY(1)H6 s(100.00%) |
0.000596587 |
0.443890260 Hartree |
|
|
69 |
RY(1)H7 s(100.00%) |
0.000596587 |
0.443890260 Hartree |
|
|
70 |
RY(1)H8 s(100.00%) |
0.000220882 |
0.456937686 Hartree |
|
|
71 |
RY(1)H9 s(100.00%) |
0.000705167 |
0.416425631 Hartree |
|
|
72 |
RY(1)H10 s(100.00%) |
0.000461022 |
0.475254162 Hartree |
|
|
73 |
RY(1)H11 s(100.00%) |
0.000461022 |
0.475254162 Hartree |
|
|
74 |
|
0.000472744 |
0.462251324 Hartree |
|
|