1 |
CR(1)I1 s(100.00%) |
2.000000000 |
-174.155135177 Hartree |
|
|
2 |
CR(2)I1 s(100.00%) |
2.000000000 |
-14.473985348 Hartree |
|
|
3 |
CR(3)I1 s(100.00%) |
1.999999971 |
11.609565730 Hartree |
|
|
4 |
CR(4)I1 s(100.00%) |
1.999998656 |
0.000000000 Hartree |
|
|
5 |
CR(5)I1 s(0.00%)p1.00(100.00%) |
1.999999976 |
0.000000000 Hartree |
|
|
6 |
CR(6)I1 s(0.00%)p1.00(100.00%) |
2.000000000 |
0.000000000 Hartree |
|
|
7 |
CR(7)I1 s(0.00%)p1.00(100.00%) |
1.999999544 |
0.000000000 Hartree |
|
|
8 |
CR(8)I1 s(0.00%)p1.00(100.00%) |
1.999999976 |
0.000000000 Hartree |
|
|
9 |
CR(9)I1 s(0.00%)p1.00(100.00%) |
2.000000000 |
0.000000000 Hartree |
|
|
10 |
CR(10)I1 s(0.00%)p1.00(100.00%) |
1.999999544 |
0.000215522 Hartree |
|
|
11 |
CR(11)I1 s(0.00%)p1.00(100.00%) |
1.999999870 |
0.003428101 Hartree |
|
|
12 |
CR(12)I1 s(0.00%)p1.00(100.00%) |
2.000000000 |
-0.001195639 Hartree |
|
|
13 |
CR(13)I1 s(0.00%)p1.00(100.00%) |
1.999997989 |
0.000000000 Hartree |
|
|
14 |
CR(14)I1 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
1.999999925 |
0.000000000 Hartree |
|
|
15 |
CR(15)I1 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
1.999997452 |
0.000000000 Hartree |
|
|
16 |
CR(16)I1 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
1.999999873 |
0.000000000 Hartree |
|
|
17 |
CR(17)I1 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
1.999994080 |
0.000000000 Hartree |
|
|
18 |
CR(18)I1 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
1.999999873 |
0.000000000 Hartree |
|
|
19 |
CR(19)I1 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
1.999994080 |
0.000000000 Hartree |
|
|
20 |
CR(20)I1 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
1.999999925 |
0.000000000 Hartree |
|
|
21 |
CR(21)I1 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
1.999997459 |
-0.001917852 Hartree |
|
|
22 |
CR(22)I1 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
1.999998126 |
0.001587523 Hartree |
|
|
23 |
CR(23)I1 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
1.999965381 |
-0.000008119 Hartree |
|
|
24 |
CR(1)Br2 s(100.00%) |
2.000000000 |
-0.000078008 Hartree |
|
|
25 |
CR(2)Br2 s(100.00%) |
1.999999982 |
0.000100437 Hartree |
|
|
26 |
CR(3)Br2 s(100.00%) |
1.999996679 |
0.000000000 Hartree |
|
|
27 |
CR(4)Br2 s(0.00%)p1.00(100.00%) |
1.999999756 |
0.000000000 Hartree |
|
|
28 |
CR(5)Br2 s(0.00%)p1.00(100.00%) |
1.999999991 |
0.000000000 Hartree |
|
|
29 |
CR(6)Br2 s(0.00%)p1.00(100.00%) |
1.999999756 |
0.000000000 Hartree |
|
|
30 |
CR(7)Br2 s(0.00%)p1.00(100.00%) |
1.999999991 |
-0.000650234 Hartree |
|
|
31 |
CR(8)Br2 s(0.00%)p1.00(100.00%) |
1.999999091 |
-0.000461078 Hartree |
|
|
32 |
CR(9)Br2 s(0.00%)p1.00(100.00%) |
1.999999937 |
0.000000000 Hartree |
|
|
33 |
CR(10)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
1.999998539 |
0.000000000 Hartree |
|
|
34 |
CR(11)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
1.999997855 |
0.000000000 Hartree |
|
|
35 |
CR(12)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
1.999997855 |
0.000000000 Hartree |
|
|
36 |
CR(13)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
1.999998539 |
-0.000131764 Hartree |
|
|
37 |
CR(14)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
1.999981735 |
-0.001862041 Hartree |
|
|
38 |
LP(1)I1 s(95.80%)p0.04(4.20%)d0.00(0.00%) |
1.999829388 |
0.000000000 Hartree |
|
|
39 |
LP(2)I1 s(0.00%)p1.00(99.98%)d0.00(0.02%) |
1.998144901 |
0.000000000 Hartree |
|
|
40 |
LP(3)I1 s(0.00%)p1.00(99.98%)d0.00(0.02%) |
1.998144901 |
-0.004946191 Hartree |
|
|
41 |
LP(1)Br2 s(95.42%)p0.05(4.58%)d0.00(0.01%) |
1.999911249 |
0.000000000 Hartree |
|
|
42 |
LP(2)Br2 s(0.00%)p1.00(99.96%)d0.00(0.04%) |
1.996189893 |
0.000000000 Hartree |
|
|
43 |
LP(3)Br2 s(0.00%)p1.00(99.96%)d0.00(0.04%) |
1.996189893 |
0.000146717 Hartree |
|
|
44 |
BD(1)I1(Br2) 1s(4.38%)p21.64(94.69%)d0.21(0.94%) |
0.866700548 |
-0.001896685 Hartree |
|
|
45 |
BD(1)Br2(I1) 2s(4.55%)p20.87(94.89%)d0.12(0.56%) |
1.133317306 |
0.000000000 Hartree |
|
|
46 |
RY(1)I1 s(0.00%)p1.00(16.85%)d4.93(83.15%) |
0.003811024 |
0.000000000 Hartree |
|
|
47 |
RY(2)I1 s(0.00%)p1.00(16.85%)d4.93(83.15%) |
0.003811024 |
-0.001406375 Hartree |
|
|
48 |
RY(3)I1 s(9.19%)p3.27(30.03%)d6.61(60.78%) |
0.000098770 |
-0.001329744 Hartree |
|
|
49 |
RY(4)I1 s(59.64%)p0.46(27.64%)d0.21(12.72%) |
0.000007779 |
-0.004004811 Hartree |
|
|
50 |
RY(5)I1 s(14.07%)p5.60(78.85%)d0.50(7.08%) |
0.000002727 |
0.000000000 Hartree |
|
|
51 |
RY(6)I1 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
0.000002582 |
0.000000000 Hartree |
|
|
52 |
RY(7)I1 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
0.000002576 |
0.000407430 Hartree |
|
|
53 |
RY(8)I1 s(32.48%)p1.68(54.63%)d0.40(12.88%) |
0.000000000 |
0.000528096 Hartree |
|
|
54 |
RY(9)I1 s(86.78%)p0.14(11.78%)d0.02(1.44%) |
0.000000000 |
0.000000000 Hartree |
|
|
55 |
RY(10)I1 s(0.00%)p1.00(88.12%)d0.13(11.88%) |
0.000000962 |
0.000000000 Hartree |
|
|
56 |
RY(11)I1 s(0.00%)p1.00(86.96%)d0.15(13.04%) |
0.000001457 |
0.000000000 Hartree |
|
|
57 |
RY(12)I1 s(0.00%)p1.00(77.94%)d0.28(22.06%) |
0.000000004 |
0.000000000 Hartree |
|
|
58 |
RY(13)I1 s(0.00%)p1.00(84.99%)d0.18(15.01%) |
0.000000000 |
0.000000000 Hartree |
|
|
59 |
RY(14)I1 s(0.00%)p1.00(91.81%)d0.09(8.19%) |
0.000000000 |
0.000000000 Hartree |
|
|
60 |
RY(15)I1 s(0.00%)p1.00(88.12%)d0.13(11.88%) |
0.000000962 |
0.000000000 Hartree |
|
|
61 |
RY(16)I1 s(0.00%)p1.00(86.96%)d0.15(13.04%) |
0.000001457 |
0.000000000 Hartree |
|
|
62 |
RY(17)I1 s(0.00%)p1.00(77.94%)d0.28(22.06%) |
0.000000004 |
0.000000000 Hartree |
|
|
63 |
RY(18)I1 s(0.00%)p1.00(84.96%)d0.18(15.04%) |
0.000000000 |
0.000000000 Hartree |
|
|
64 |
RY(19)I1 s(0.00%)p1.00(91.85%)d0.09(8.15%) |
0.000000000 |
-0.000563532 Hartree |
|
|
65 |
RY(20)I1 s(45.19%)p0.47(21.45%)d0.74(33.36%) |
0.000000010 |
0.000405514 Hartree |
|
|
66 |
RY(21)I1 s(7.66%)p5.78(44.31%)d6.27(48.02%) |
0.000000724 |
0.000784797 Hartree |
|
|
67 |
RY(22)I1 s(39.13%)p1.06(41.48%)d0.50(19.39%) |
0.000000001 |
-0.000968612 Hartree |
|
|
68 |
RY(23)I1 s(49.40%)p1.01(49.85%)d0.02(0.75%) |
0.000000000 |
0.000000000 Hartree |
|
|
69 |
RY(24)I1 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
0.000000016 |
0.000000000 Hartree |
|
|
70 |
RY(25)I1 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
0.000000001 |
0.000000000 Hartree |
|
|
71 |
RY(26)I1 s(0.00%)p1.00(28.64%)d2.49(71.36%) |
0.000000118 |
0.000000000 Hartree |
|
|
72 |
RY(27)I1 s(0.00%)p1.00(24.69%)d3.05(75.31%) |
0.000000002 |
0.001637143 Hartree |
|
|
73 |
RY(28)I1 s(15.65%)p2.36(36.87%)d3.03(47.48%) |
0.000000153 |
0.000000000 Hartree |
|
|
74 |
RY(29)I1 s(0.00%)p1.00(28.64%)d2.49(71.36%) |
0.000000118 |
0.000000000 Hartree |
|
|
75 |
RY(30)I1 s(0.00%)p1.00(24.69%)d3.05(75.31%) |
0.000000002 |
0.000000000 Hartree |
|
|
76 |
RY(31)I1 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
0.000000016 |
0.000000000 Hartree |
|
|
77 |
RY(32)I1 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
0.000000001 |
-0.000006356 Hartree |
|
|
78 |
RY(33)I1 s(99.52%)p0.00(0.38%)d0.00(0.10%) |
0.000000000 |
-0.001628660 Hartree |
|
|
79 |
RY(34)I1 s(38.39%)p1.42(54.49%)d0.19(7.11%) |
0.000000905 |
0.000871997 Hartree |
|
|
80 |
RY(35)I1 s(2.71%)p18.21(49.36%)d17.68(47.93%) |
0.000000032 |
0.000000000 Hartree |
|
|
81 |
RY(1)Br2 s(0.00%)p1.00(17.27%)d4.79(82.73%) |
0.001855504 |
0.000000000 Hartree |
|
|
82 |
RY(2)Br2 s(0.00%)p1.00(17.27%)d4.79(82.73%) |
0.001855504 |
0.005416532 Hartree |
|
|
83 |
RY(3)Br2 s(4.80%)p1.01(4.86%)d18.80(90.34%) |
0.000174710 |
0.004111428 Hartree |
|
|
84 |
RY(4)Br2 s(66.13%)p0.37(24.74%)d0.14(9.13%) |
0.000014984 |
0.000000000 Hartree |
|
|
85 |
RY(5)Br2 s(0.00%)p1.00(79.86%)d0.25(20.14%) |
0.000004570 |
0.000000000 Hartree |
|
|
86 |
RY(6)Br2 s(0.00%)p1.00(79.86%)d0.25(20.14%) |
0.000004570 |
-0.000527550 Hartree |
|
|
87 |
RY(7)Br2 s(49.54%)p0.88(43.82%)d0.13(6.64%) |
0.000001398 |
0.000000000 Hartree |
|
|
88 |
RY(8)Br2 s(0.00%)p1.00(99.76%)d0.00(0.24%) |
0.000000335 |
0.000000000 Hartree |
|
|
89 |
RY(9)Br2 s(0.00%)p1.00(99.99%)d0.00(0.01%) |
0.000000000 |
0.000000000 Hartree |
|
|
90 |
RY(10)Br2 s(0.00%)p1.00(95.35%)d0.05(4.65%) |
0.000000001 |
0.000000000 Hartree |
|
|
91 |
RY(11)Br2 s(0.00%)p1.00(99.76%)d0.00(0.24%) |
0.000000335 |
0.004647648 Hartree |
|
|
92 |
RY(12)Br2 s(9.80%)p6.49(63.65%)d2.71(26.55%) |
0.000001054 |
0.000000000 Hartree |
|
|
93 |
RY(13)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
0.000001452 |
0.000000000 Hartree |
|
|
94 |
RY(14)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
0.000001452 |
0.000000000 Hartree |
|
|
95 |
RY(15)Br2 s(0.00%)p1.00(99.99%)d0.00(0.01%) |
0.000000000 |
0.000000000 Hartree |
|
|
96 |
RY(16)Br2 s(0.00%)p1.00(95.35%)d0.05(4.65%) |
0.000000001 |
0.000129434 Hartree |
|
|
97 |
RY(17)Br2 s(20.15%)p3.96(79.73%)d0.01(0.12%) |
0.000000000 |
-0.000759962 Hartree |
|
|
98 |
RY(18)Br2 s(28.31%)p1.61(45.57%)d0.92(26.13%) |
0.000000368 |
0.000000000 Hartree |
|
|
99 |
RY(19)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
0.000000033 |
0.001712243 Hartree |
|
|
100 |
RY(20)Br2 s(39.25%)p1.49(58.67%)d0.05(2.07%) |
0.000000027 |
0.000000000 Hartree |
|
|
101 |
RY(21)Br2 s(0.00%)p1.00(7.80%)d11.82(92.20%) |
0.000000153 |
-0.000029234 Hartree |
|
|
102 |
RY(22)Br2 s(98.26%)p0.02(1.73%)d0.00(0.02%) |
0.000000000 |
0.000000000 Hartree |
|
|
103 |
RY(23)Br2 s(0.00%)p1.00(7.80%)d11.82(92.20%) |
0.000000153 |
0.000000000 Hartree |
|
|
104 |
RY(24)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
0.000000033 |
-0.000322556 Hartree |
|
|
105 |
RY(25)Br2 s(79.53%)p0.25(20.13%)d0.00(0.33%) |
0.000000000 |
-0.000509420 Hartree |
|
|
106 |
RY(26)Br2 s(4.25%)p13.55(57.63%)d8.96(38.12%) |
0.000000453 |
********** Hartree |
|
|