1 |
CR(1)Cl1 s(100.00%) |
1.999999995 |
-101.473718387 Hartree |
|
|
2 |
CR(2)Cl1 s(100.00%) |
1.999992148 |
-9.660777420 Hartree |
|
|
3 |
CR(3)Cl1 s(0.00%)p1.00(100.00%) |
1.999998764 |
-7.275650766 Hartree |
|
|
4 |
CR(4)Cl1 s(0.00%)p1.00(100.00%) |
1.999998764 |
-7.275650766 Hartree |
|
|
5 |
CR(5)Cl1 s(0.00%)p1.00(100.00%) |
1.999997832 |
-7.291056448 Hartree |
|
|
6 |
CR(1)Cl2 s(100.00%) |
1.999999995 |
-101.473718388 Hartree |
|
|
7 |
CR(2)Cl2 s(100.00%) |
1.999992148 |
-9.660777419 Hartree |
|
|
8 |
CR(3)Cl2 s(0.00%)p1.00(100.00%) |
1.999998764 |
-7.275650766 Hartree |
|
|
9 |
CR(4)Cl2 s(0.00%)p1.00(100.00%) |
1.999998764 |
-7.275650766 Hartree |
|
|
10 |
CR(5)Cl2 s(0.00%)p1.00(100.00%) |
1.999997832 |
-7.291056448 Hartree |
|
|
11 |
LP(1)Cl1 s(94.16%)p0.06(5.84%)d0.00(0.00%) |
1.999752062 |
-0.794343083 Hartree |
|
|
12 |
LP(2)Cl1 s(0.00%)p1.00(99.95%)d0.00(0.05%) |
1.994644937 |
-0.360688309 Hartree |
|
|
13 |
LP(3)Cl1 s(0.00%)p1.00(99.95%)d0.00(0.05%) |
1.994644937 |
-0.360688309 Hartree |
|
|
14 |
LP(1)Cl2 s(94.16%)p0.06(5.84%)d0.00(0.00%) |
1.999752062 |
-0.794343083 Hartree |
|
|
15 |
LP(2)Cl2 s(0.00%)p1.00(99.95%)d0.00(0.05%) |
1.994644937 |
-0.360688309 Hartree |
|
|
16 |
LP(3)Cl2 s(0.00%)p1.00(99.95%)d0.00(0.05%) |
1.994644937 |
-0.360688309 Hartree |
|
|
17 |
BD(1)Cl1(Cl2) 1s(6.00%)p15.46(92.79%)d0.20(1.21%) |
1.000000183 |
-0.342994245 Hartree |
|
|
18 |
BD(1)Cl2(Cl1) 2s(6.00%)p15.46(92.79%)d0.20(1.21%) |
1.000000183 |
-0.342994245 Hartree |
|
|
19 |
RY(1)Cl1 s(0.00%)p1.00(15.10%)d5.62(84.90%) |
0.005355228 |
0.444189921 Hartree |
|
|
20 |
RY(2)Cl1 s(0.00%)p1.00(15.10%)d5.62(84.90%) |
0.005355228 |
0.444189921 Hartree |
|
|
21 |
RY(3)Cl1 s(72.27%)p0.05(3.73%)d0.33(24.00%) |
0.000250581 |
1.270171891 Hartree |
|
|
22 |
RY(4)Cl1 s(25.33%)p1.06(26.90%)d1.89(47.78%) |
0.000004822 |
1.876106780 Hartree |
|
|
23 |
RY(5)Cl1 s(27.36%)p1.36(37.13%)d1.30(35.51%) |
0.000001757 |
2.332940998 Hartree |
|
|
24 |
RY(6)Cl1 s(70.58%)p0.38(26.62%)d0.04(2.79%) |
0.000000000 |
12.389487295 Hartree |
|
|
25 |
RY(7)Cl1 s(0.00%)p1.00(63.68%)d0.57(36.32%) |
0.000000000 |
2.165140817 Hartree |
|
|
26 |
RY(8)Cl1 s(0.00%)p1.00(96.95%)d0.03(3.05%) |
0.000000002 |
0.788252473 Hartree |
|
|
27 |
RY(9)Cl1 s(0.00%)p1.00(98.50%)d0.02(1.50%) |
0.000000000 |
17.760738115 Hartree |
|
|
28 |
RY(10)Cl1 s(0.00%)p1.00(96.38%)d0.04(3.62%) |
0.000000000 |
8.131550393 Hartree |
|
|
29 |
RY(11)Cl1 s(0.00%)p1.00(63.65%)d0.57(36.35%) |
0.000000000 |
2.150030054 Hartree |
|
|
30 |
RY(12)Cl1 s(0.00%)p1.00(96.95%)d0.03(3.05%) |
0.000000002 |
0.788250401 Hartree |
|
|
31 |
RY(13)Cl1 s(0.00%)p1.00(98.53%)d0.01(1.47%) |
0.000000000 |
17.775849541 Hartree |
|
|
32 |
RY(14)Cl1 s(0.00%)p1.00(96.38%)d0.04(3.62%) |
0.000000000 |
8.131551799 Hartree |
|
|
33 |
RY(15)Cl1 s(8.58%)p10.53(90.37%)d0.12(1.05%) |
0.000000001 |
19.879595969 Hartree |
|
|
34 |
RY(16)Cl1 s(38.12%)p1.47(56.10%)d0.15(5.79%) |
0.000000044 |
9.440194151 Hartree |
|
|
35 |
RY(17)Cl1 s(11.74%)p4.47(52.50%)d3.05(35.76%) |
0.000000576 |
2.634868493 Hartree |
|
|
36 |
RY(18)Cl1 s(0.00%)p1.00(29.44%)d2.40(70.56%) |
0.000001069 |
2.025817797 Hartree |
|
|
37 |
RY(19)Cl1 s(0.00%)p1.00(29.44%)d2.40(70.56%) |
0.000001069 |
2.025817798 Hartree |
|
|
38 |
RY(20)Cl1 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
0.000000000 |
0.436576656 Hartree |
|
|
39 |
RY(21)Cl1 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
0.000000000 |
2.296205550 Hartree |
|
|
40 |
RY(22)Cl1 s(2.56%)p32.03(82.01%)d6.03(15.43%) |
0.000000000 |
2.715134277 Hartree |
|
|
41 |
RY(23)Cl1 s(99.32%)p0.01(0.60%)d0.00(0.08%) |
0.000000000 |
204.299979714 Hartree |
|
|
42 |
RY(24)Cl1 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
0.000000000 |
0.436693105 Hartree |
|
|
43 |
RY(25)Cl1 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
0.000000000 |
2.296402356 Hartree |
|
|
44 |
RY(26)Cl1 s(43.99%)p0.58(25.40%)d0.70(30.61%) |
0.000000000 |
1.562721605 Hartree |
|
|
45 |
RY(1)Cl2 s(0.00%)p1.00(15.10%)d5.62(84.90%) |
0.005355228 |
0.444189921 Hartree |
|
|
46 |
RY(2)Cl2 s(0.00%)p1.00(15.10%)d5.62(84.90%) |
0.005355228 |
0.444189921 Hartree |
|
|
47 |
RY(3)Cl2 s(72.27%)p0.05(3.73%)d0.33(24.00%) |
0.000250581 |
1.270171891 Hartree |
|
|
48 |
RY(4)Cl2 s(25.33%)p1.06(26.90%)d1.89(47.78%) |
0.000004822 |
1.876106785 Hartree |
|
|
49 |
RY(5)Cl2 s(27.36%)p1.36(37.13%)d1.30(35.51%) |
0.000001757 |
2.332941032 Hartree |
|
|
50 |
RY(6)Cl2 s(70.58%)p0.38(26.63%)d0.04(2.79%) |
0.000000000 |
12.387913881 Hartree |
|
|
51 |
RY(7)Cl2 s(0.00%)p1.00(63.68%)d0.57(36.32%) |
0.000000000 |
2.165140687 Hartree |
|
|
52 |
RY(8)Cl2 s(0.00%)p1.00(96.95%)d0.03(3.05%) |
0.000000002 |
0.788254657 Hartree |
|
|
53 |
RY(9)Cl2 s(0.00%)p1.00(98.50%)d0.02(1.50%) |
0.000000000 |
17.760734360 Hartree |
|
|
54 |
RY(10)Cl2 s(0.00%)p1.00(96.38%)d0.04(3.62%) |
0.000000000 |
8.131552093 Hartree |
|
|
55 |
RY(11)Cl2 s(0.00%)p1.00(63.65%)d0.57(36.35%) |
0.000000000 |
2.150029650 Hartree |
|
|
56 |
RY(12)Cl2 s(0.00%)p1.00(96.95%)d0.03(3.05%) |
0.000000002 |
0.788251412 Hartree |
|
|
57 |
RY(13)Cl2 s(0.00%)p1.00(98.53%)d0.01(1.47%) |
0.000000000 |
17.775849365 Hartree |
|
|
58 |
RY(14)Cl2 s(0.00%)p1.00(96.38%)d0.04(3.62%) |
0.000000000 |
8.131551366 Hartree |
|
|
59 |
RY(15)Cl2 s(8.58%)p10.53(90.37%)d0.12(1.05%) |
0.000000001 |
19.879628973 Hartree |
|
|
60 |
RY(16)Cl2 s(38.12%)p1.47(56.10%)d0.15(5.79%) |
0.000000044 |
9.440195313 Hartree |
|
|
61 |
RY(17)Cl2 s(11.74%)p4.47(52.50%)d3.05(35.76%) |
0.000000576 |
2.634868472 Hartree |
|
|
62 |
RY(18)Cl2 s(0.00%)p1.00(29.44%)d2.40(70.56%) |
0.000001069 |
2.025817798 Hartree |
|
|
63 |
RY(19)Cl2 s(0.00%)p1.00(29.44%)d2.40(70.56%) |
0.000001069 |
2.025817799 Hartree |
|
|
64 |
RY(20)Cl2 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
0.000000000 |
0.436576656 Hartree |
|
|
65 |
RY(21)Cl2 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
0.000000000 |
2.296205550 Hartree |
|
|
66 |
RY(22)Cl2 s(2.56%)p31.98(82.01%)d6.01(15.42%) |
0.000000000 |
2.722468967 Hartree |
|
|
67 |
RY(23)Cl2 s(99.31%)p0.01(0.61%)d0.00(0.08%) |
0.000000000 |
204.294395328 Hartree |
|
|
68 |
RY(24)Cl2 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
0.000000000 |
0.436693105 Hartree |
|
|
69 |
RY(25)Cl2 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
0.000000000 |
2.296402356 Hartree |
|
|
70 |
RY(26)Cl2 s(44.00%)p0.58(25.39%)d0.70(30.61%) |
0.000000000 |
1.562510531 Hartree |
|
|