1 |
CR(1)Br1 s(100.00%) |
2.000000000 |
-469.702692036 Hartree |
|
|
2 |
CR(2)Br1 s(100.00%) |
1.999999957 |
-56.641764416 Hartree |
|
|
3 |
CR(3)Br1 s(100.00%) |
1.999925742 |
-27.128680052 Hartree |
|
|
4 |
CR(4)Br1 s(0.00%)p1.00(100.00%) |
1.999999961 |
-26.825703065 Hartree |
|
|
5 |
CR(5)Br1 s(0.00%)p1.00(100.00%) |
1.999998336 |
-36.168047604 Hartree |
|
|
6 |
CR(6)Br1 s(0.00%)p1.00(100.00%) |
1.999999961 |
-26.825703065 Hartree |
|
|
7 |
CR(7)Br1 s(0.00%)p1.00(100.00%) |
1.999998336 |
-36.168047604 Hartree |
|
|
8 |
CR(8)Br1 s(0.00%)p1.00(100.00%) |
1.999999667 |
-26.841183061 Hartree |
|
|
9 |
CR(9)Br1 s(0.00%)p1.00(100.00%) |
1.999988267 |
-36.176154021 Hartree |
|
|
10 |
CR(10)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
1.999998809 |
-2.677508709 Hartree |
|
|
11 |
CR(11)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
1.999998691 |
-2.692262593 Hartree |
|
|
12 |
CR(12)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
1.999998691 |
-2.692262593 Hartree |
|
|
13 |
CR(13)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
1.999998811 |
-2.677505418 Hartree |
|
|
14 |
CR(14)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
1.999988942 |
-2.697333238 Hartree |
|
|
15 |
CR(1)Br2 s(100.00%) |
2.000000000 |
-469.702718370 Hartree |
|
|
16 |
CR(2)Br2 s(100.00%) |
1.999999957 |
-56.641738080 Hartree |
|
|
17 |
CR(3)Br2 s(100.00%) |
1.999925742 |
-27.128680054 Hartree |
|
|
18 |
CR(4)Br2 s(0.00%)p1.00(100.00%) |
1.999999961 |
-26.825703071 Hartree |
|
|
19 |
CR(5)Br2 s(0.00%)p1.00(100.00%) |
1.999998336 |
-36.168047598 Hartree |
|
|
20 |
CR(6)Br2 s(0.00%)p1.00(100.00%) |
1.999999961 |
-26.825703071 Hartree |
|
|
21 |
CR(7)Br2 s(0.00%)p1.00(100.00%) |
1.999998336 |
-36.168047598 Hartree |
|
|
22 |
CR(8)Br2 s(0.00%)p1.00(100.00%) |
1.999999667 |
-26.841183067 Hartree |
|
|
23 |
CR(9)Br2 s(0.00%)p1.00(100.00%) |
1.999988267 |
-36.176154015 Hartree |
|
|
24 |
CR(10)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
1.999998809 |
-2.677508709 Hartree |
|
|
25 |
CR(11)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
1.999998691 |
-2.692262593 Hartree |
|
|
26 |
CR(12)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
1.999998691 |
-2.692262593 Hartree |
|
|
27 |
CR(13)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
1.999998811 |
-2.677505418 Hartree |
|
|
28 |
CR(14)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
1.999988942 |
-2.697333238 Hartree |
|
|
29 |
LP(1)Br1 s(95.49%)p0.05(4.51%)d0.00(0.00%) |
1.999943539 |
-0.755033352 Hartree |
|
|
30 |
LP(2)Br1 s(0.00%)p1.00(99.96%)d0.00(0.04%) |
1.997059377 |
-0.319718559 Hartree |
|
|
31 |
LP(3)Br1 s(0.00%)p1.00(99.96%)d0.00(0.04%) |
1.997059377 |
-0.319718559 Hartree |
|
|
32 |
LP(1)Br2 s(95.49%)p0.05(4.51%)d0.00(0.00%) |
1.999943539 |
-0.755033352 Hartree |
|
|
33 |
LP(2)Br2 s(0.00%)p1.00(99.96%)d0.00(0.04%) |
1.997059377 |
-0.319718559 Hartree |
|
|
34 |
LP(3)Br2 s(0.00%)p1.00(99.96%)d0.00(0.04%) |
1.997059377 |
-0.319718559 Hartree |
|
|
35 |
BD(1)Br1(Br2) 1s(4.63%)p20.40(94.57%)d0.17(0.79%) |
1.000003673 |
-0.310801732 Hartree |
|
|
36 |
BD(1)Br2(Br1) 2s(4.63%)p20.40(94.57%)d0.17(0.79%) |
1.000003673 |
-0.310801732 Hartree |
|
|
37 |
RY(1)Br1 s(0.00%)p1.00(4.27%)d22.44(95.73%) |
0.002941512 |
0.462197601 Hartree |
|
|
38 |
RY(2)Br1 s(0.00%)p1.00(4.27%)d22.44(95.73%) |
0.002941512 |
0.462197601 Hartree |
|
|
39 |
RY(3)Br1 s(75.19%)p0.30(22.39%)d0.03(2.42%) |
0.000098915 |
0.883578702 Hartree |
|
|
40 |
RY(4)Br1 s(0.92%)p3.95(3.62%)d99.99(95.46%) |
0.000043612 |
0.842634144 Hartree |
|
|
41 |
RY(5)Br1 s(24.85%)p2.97(73.88%)d0.05(1.27%) |
0.000005640 |
0.520096507 Hartree |
|
|
42 |
RY(6)Br1 s(0.00%)p1.00(95.77%)d0.04(4.23%) |
0.000002122 |
0.510792366 Hartree |
|
|
43 |
RY(7)Br1 s(0.00%)p1.00(95.77%)d0.04(4.23%) |
0.000002122 |
0.510792366 Hartree |
|
|
44 |
RY(8)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
0.000001191 |
0.450163755 Hartree |
|
|
45 |
RY(9)Br1 s(99.14%)p0.01(0.82%)d0.00(0.04%) |
0.000001614 |
3.606849340 Hartree |
|
|
46 |
RY(10)Br1 s(99.81%)p0.00(0.19%)d0.00(0.00%) |
0.000000399 |
19.133409146 Hartree |
|
|
47 |
RY(11)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
0.000001189 |
0.450165621 Hartree |
|
|
48 |
RY(12)Br1 s(99.98%)p0.00(0.01%)d0.00(0.00%) |
0.000000033 |
59.096735737 Hartree |
|
|
49 |
RY(1)Br2 s(0.00%)p1.00(4.27%)d22.44(95.73%) |
0.002941512 |
0.462197601 Hartree |
|
|
50 |
RY(2)Br2 s(0.00%)p1.00(4.27%)d22.44(95.73%) |
0.002941512 |
0.462197601 Hartree |
|
|
51 |
RY(3)Br2 s(75.19%)p0.30(22.39%)d0.03(2.42%) |
0.000098915 |
0.883578706 Hartree |
|
|
52 |
RY(4)Br2 s(0.92%)p3.95(3.62%)d99.99(95.46%) |
0.000043612 |
0.842634154 Hartree |
|
|
53 |
RY(5)Br2 s(24.85%)p2.97(73.88%)d0.05(1.27%) |
0.000005640 |
0.520096572 Hartree |
|
|
54 |
RY(6)Br2 s(0.00%)p1.00(95.77%)d0.04(4.23%) |
0.000002122 |
0.510792366 Hartree |
|
|
55 |
RY(7)Br2 s(0.00%)p1.00(95.77%)d0.04(4.23%) |
0.000002122 |
0.510792366 Hartree |
|
|
56 |
RY(8)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
0.000001191 |
0.450163755 Hartree |
|
|
57 |
RY(9)Br2 s(99.14%)p0.01(0.82%)d0.00(0.04%) |
0.000001614 |
3.606850386 Hartree |
|
|
58 |
RY(10)Br2 s(99.81%)p0.00(0.19%)d0.00(0.00%) |
0.000000399 |
19.133453675 Hartree |
|
|
59 |
RY(11)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
0.000001189 |
0.450165621 Hartree |
|
|
60 |
RY(12)Br2 s(99.98%)p0.00(0.01%)d0.00(0.00%) |
0.000000033 |
59.096690083 Hartree |
|
|