1 |
CR(1)C1 s(100.00%) |
1.999995679 |
- |
-10.276261405 Hartree |
|
|
2 |
CR(1)Cl3 s(100.00%) |
1.999999990 |
- |
-101.532423869 Hartree |
|
|
3 |
CR(2)Cl3 s(100.00%) |
1.999996301 |
- |
-9.508861292 Hartree |
|
|
4 |
CR(3)Cl3 s(0.00%)p1.00(100.00%) |
1.999995852 |
- |
-7.236532574 Hartree |
|
|
5 |
CR(4)Cl3 s(0.00%)p1.00(100.00%) |
1.999992895 |
- |
-7.235930642 Hartree |
|
|
6 |
CR(5)Cl3 s(0.00%)p1.00(100.00%) |
1.999995931 |
- |
-7.236454178 Hartree |
|
|
7 |
CR(1)C4 s(100.00%) |
1.999996466 |
- |
-10.230499307 Hartree |
|
|
8 |
CR(1)C5 s(100.00%) |
1.999995679 |
- |
-10.276261405 Hartree |
|
|
9 |
CR(1)Cl7 s(100.00%) |
1.999999990 |
- |
-101.532423869 Hartree |
|
|
10 |
CR(2)Cl7 s(100.00%) |
1.999996301 |
- |
-9.508861292 Hartree |
|
|
11 |
CR(3)Cl7 s(0.00%)p1.00(100.00%) |
1.999995852 |
- |
-7.236532574 Hartree |
|
|
12 |
CR(4)Cl7 s(0.00%)p1.00(100.00%) |
1.999992895 |
- |
-7.235930642 Hartree |
|
|
13 |
CR(5)Cl7 s(0.00%)p1.00(100.00%) |
1.999995931 |
- |
-7.236454178 Hartree |
|
|
14 |
LP(1)Cl3 s(82.37%)p0.21(17.62%)d0.00(0.01%) |
1.994820542 |
- |
-0.694648657 Hartree |
|
|
15 |
LP(2)Cl3 s(2.22%)p44.11(97.76%)d0.01(0.02%) |
1.973636885 |
- |
-0.334289789 Hartree |
|
|
16 |
LP(3)Cl3 s(0.00%)p1.00(99.97%)d0.00(0.03%) |
1.922504753 |
- |
-0.323682456 Hartree |
|
|
17 |
LP(1)Cl7 s(82.37%)p0.21(17.62%)d0.00(0.01%) |
1.994820542 |
- |
-0.694648657 Hartree |
|
|
18 |
LP(2)Cl7 s(2.22%)p44.11(97.76%)d0.01(0.02%) |
1.973636885 |
- |
-0.334289789 Hartree |
|
|
19 |
LP(3)Cl7 s(0.00%)p1.00(99.97%)d0.00(0.03%) |
1.922504753 |
- |
-0.323682456 Hartree |
|
|
20 |
BD(1)C1(H2) 1s(34.13%)p1.93(65.80%)d0.00(0.07%) |
1.267166398 |
- |
-0.175648223 Hartree |
|
|
21 |
BD(1)H2(C1) 2s(100.00%) |
0.733043392 |
- |
0.089623349 Hartree |
|
|
22 |
BD(1)C1(Cl3) 1s(24.11%)p3.14(75.68%)d0.01(0.21%) |
0.923883509 |
- |
-0.208487993 Hartree |
|
|
23 |
BD(1)Cl3(C1) 3s(15.60%)p5.37(83.82%)d0.04(0.58%) |
1.102646188 |
- |
-0.282261481 Hartree |
|
|
24 |
BD(1)C1(C4) 1s(41.57%)p1.40(58.35%)d0.00(0.08%) |
0.980913802 |
- |
0.025861267 Hartree |
|
|
25 |
BD(1)C4(C1) 4s(49.69%)p1.01(50.23%)d0.00(0.07%) |
1.030855039 |
- |
-0.028051291 Hartree |
|
|
26 |
BD(2)C1(C4) 1s(0.14%)p99.99(99.78%)d0.58(0.08%) |
1.070960511 |
- |
-0.164843954 Hartree |
|
|
27 |
BD(2)C4(C1) 4s(0.23%)p99.99(99.72%)d0.22(0.05%) |
0.977020926 |
- |
-0.107878984 Hartree |
|
|
28 |
BD(1)C4(C5) 4s(49.69%)p1.01(50.23%)d0.00(0.07%) |
1.030855039 |
- |
-0.028051291 Hartree |
|
|
29 |
BD(1)C5(C4) 5s(41.57%)p1.40(58.35%)d0.00(0.08%) |
0.980913802 |
- |
0.025861267 Hartree |
|
|
30 |
BD(2)C4(C5) 4s(0.23%)p99.99(99.72%)d0.22(0.05%) |
0.977020926 |
- |
-0.107878984 Hartree |
|
|
31 |
BD(2)C5(C4) 5s(0.14%)p99.99(99.78%)d0.58(0.08%) |
1.070960511 |
- |
-0.164843954 Hartree |
|
|
32 |
BD(1)C5(H6) 5s(34.13%)p1.93(65.80%)d0.00(0.07%) |
1.267166398 |
- |
-0.175648223 Hartree |
|
|
33 |
BD(1)H6(C5) 6s(100.00%) |
0.733043392 |
- |
0.089623349 Hartree |
|
|
34 |
BD(1)C5(Cl7) 5s(24.11%)p3.14(75.68%)d0.01(0.21%) |
0.923883509 |
- |
-0.208487993 Hartree |
|
|
35 |
BD(1)Cl7(C5) 7s(15.60%)p5.37(83.82%)d0.04(0.58%) |
1.102646188 |
- |
-0.282261481 Hartree |
|
|
36 |
RY(1)C1 s(10.54%)p7.28(76.80%)d1.20(12.65%) |
0.003968595 |
- |
0.780212010 Hartree |
|
|
37 |
RY(2)C1 s(4.23%)p16.35(69.16%)d6.29(26.61%) |
0.001862277 |
- |
1.303872178 Hartree |
|
|
38 |
RY(3)C1 s(0.01%)p99.99(26.07%)d99.99(73.92%) |
0.001438413 |
- |
1.473415601 Hartree |
|
|
39 |
RY(4)C1 s(35.36%)p0.50(17.67%)d1.33(46.97%) |
0.001162528 |
- |
1.417695213 Hartree |
|
|
40 |
RY(5)C1 s(42.91%)p0.26(11.27%)d1.07(45.82%) |
0.000514243 |
- |
1.618013787 Hartree |
|
|
41 |
RY(6)C1 s(23.24%)p1.67(38.73%)d1.64(38.03%) |
0.000011203 |
- |
1.739628727 Hartree |
|
|
42 |
RY(7)C1 s(23.59%)p1.44(33.88%)d1.80(42.53%) |
0.000006078 |
- |
1.947448181 Hartree |
|
|
43 |
RY(8)C1 s(47.04%)p0.01(0.37%)d1.12(52.59%) |
0.000002329 |
- |
2.759664169 Hartree |
|
|
44 |
RY(9)C1 s(7.68%)p1.62(12.43%)d10.40(79.89%) |
0.000001981 |
- |
1.846946405 Hartree |
|
|
45 |
RY(10)C1 s(5.45%)p2.57(13.99%)d14.78(80.56%) |
0.000000185 |
- |
2.023865680 Hartree |
|
|
46 |
RY(1)H2 s(100.00%) |
0.001826268 |
- |
0.561479473 Hartree |
|
|
47 |
RY(1)Cl3 s(0.00%)p1.00(36.78%)d1.72(63.21%) |
0.002970509 |
- |
0.689282597 Hartree |
|
|
48 |
RY(2)Cl3 s(0.29%)p99.99(61.08%)d99.99(38.63%) |
0.001827366 |
- |
0.586295091 Hartree |
|
|
49 |
RY(3)Cl3 s(9.77%)p5.73(55.98%)d3.51(34.25%) |
0.000831012 |
- |
0.551463055 Hartree |
|
|
50 |
RY(4)Cl3 s(3.45%)p8.00(27.64%)d19.95(68.91%) |
0.000020980 |
- |
1.029159903 Hartree |
|
|
51 |
RY(5)Cl3 s(22.13%)p0.13(2.86%)d3.39(75.01%) |
0.000006971 |
- |
0.774006769 Hartree |
|
|
52 |
RY(6)Cl3 s(21.37%)p1.99(42.47%)d1.69(36.17%) |
0.000001010 |
- |
0.715982626 Hartree |
|
|
53 |
RY(7)Cl3 s(20.59%)p1.47(30.17%)d2.39(49.25%) |
0.000001452 |
- |
0.908281343 Hartree |
|
|
54 |
RY(8)Cl3 s(16.11%)p1.90(30.66%)d3.30(53.22%) |
0.000000382 |
- |
0.703515231 Hartree |
|
|
55 |
RY(9)Cl3 s(66.28%)p0.10(6.73%)d0.41(26.99%) |
0.000000156 |
- |
3.022093528 Hartree |
|
|
56 |
RY(10)Cl3 s(39.81%)p0.16(6.47%)d1.35(53.72%) |
0.000000058 |
- |
1.948003872 Hartree |
|
|
57 |
RY(1)C4 s(0.00%)p1.00(96.19%)d0.04(3.81%) |
0.005469829 |
- |
0.731788789 Hartree |
|
|
58 |
RY(2)C4 s(8.33%)p10.51(87.55%)d0.49(4.12%) |
0.005310481 |
- |
0.714525616 Hartree |
|
|
59 |
RY(3)C4 s(81.03%)p0.11(8.83%)d0.13(10.13%) |
0.000660928 |
- |
1.095073304 Hartree |
|
|
60 |
RY(4)C4 s(0.00%)p1.00(98.45%)d0.02(1.55%) |
0.000550784 |
- |
1.044950509 Hartree |
|
|
61 |
RY(5)C4 s(34.31%)p0.09(3.10%)d1.82(62.59%) |
0.000107299 |
- |
2.685757652 Hartree |
|
|
62 |
RY(6)C4 s(0.00%)p1.00(3.87%)d24.81(96.13%) |
0.000103805 |
- |
2.053563418 Hartree |
|
|
63 |
RY(7)C4 s(46.76%)p0.01(0.36%)d1.13(52.89%) |
0.000017099 |
- |
2.459974254 Hartree |
|
|
64 |
RY(8)C4 s(0.00%)p1.00(1.53%)d64.25(98.47%) |
0.000013378 |
- |
1.727375479 Hartree |
|
|
65 |
RY(9)C4 s(15.58%)p0.00(0.03%)d5.42(84.40%) |
0.000004288 |
- |
3.420657506 Hartree |
|
|
66 |
RY(10)C4 s(14.14%)p0.01(0.18%)d6.06(85.67%) |
0.000000463 |
- |
2.078803418 Hartree |
|
|
67 |
RY(1)C5 s(10.54%)p7.28(76.80%)d1.20(12.65%) |
0.003968595 |
- |
0.780212010 Hartree |
|
|
68 |
RY(2)C5 s(4.23%)p16.35(69.16%)d6.29(26.61%) |
0.001862277 |
- |
1.303872178 Hartree |
|
|
69 |
RY(3)C5 s(0.01%)p99.99(26.07%)d99.99(73.92%) |
0.001438413 |
- |
1.473415601 Hartree |
|
|
70 |
RY(4)C5 s(35.36%)p0.50(17.67%)d1.33(46.97%) |
0.001162528 |
- |
1.417695213 Hartree |
|
|
71 |
RY(5)C5 s(42.91%)p0.26(11.27%)d1.07(45.82%) |
0.000514243 |
- |
1.618013787 Hartree |
|
|
72 |
RY(6)C5 s(23.24%)p1.67(38.73%)d1.64(38.03%) |
0.000011203 |
- |
1.739628728 Hartree |
|
|
73 |
RY(7)C5 s(23.59%)p1.44(33.88%)d1.80(42.53%) |
0.000006078 |
- |
1.947448182 Hartree |
|
|
74 |
RY(8)C5 s(47.04%)p0.01(0.37%)d1.12(52.59%) |
0.000002329 |
- |
2.759664170 Hartree |
|
|
75 |
RY(9)C5 s(7.68%)p1.62(12.43%)d10.40(79.89%) |
0.000001981 |
- |
1.846946404 Hartree |
|
|
76 |
RY(10)C5 s(5.45%)p2.57(13.99%)d14.78(80.56%) |
0.000000185 |
- |
2.023865678 Hartree |
|
|
77 |
RY(1)H6 s(100.00%) |
0.001826268 |
- |
0.561479473 Hartree |
|
|
78 |
RY(1)Cl7 s(0.00%)p1.00(36.78%)d1.72(63.21%) |
0.002970509 |
- |
0.689282597 Hartree |
|
|
79 |
RY(2)Cl7 s(0.29%)p99.99(61.08%)d99.99(38.63%) |
0.001827366 |
- |
0.586295091 Hartree |
|
|
80 |
RY(3)Cl7 s(9.77%)p5.73(55.98%)d3.51(34.25%) |
0.000831012 |
- |
0.551463055 Hartree |
|
|
81 |
RY(4)Cl7 s(3.45%)p8.00(27.64%)d19.95(68.91%) |
0.000020980 |
- |
1.029159903 Hartree |
|
|
82 |
RY(5)Cl7 s(22.13%)p0.13(2.86%)d3.39(75.01%) |
0.000006971 |
- |
0.774006769 Hartree |
|
|
83 |
RY(6)Cl7 s(21.37%)p1.99(42.47%)d1.69(36.17%) |
0.000001010 |
- |
0.715982621 Hartree |
|
|
84 |
RY(7)Cl7 s(20.59%)p1.47(30.17%)d2.39(49.25%) |
0.000001452 |
- |
0.908281341 Hartree |
|
|
85 |
RY(8)Cl7 s(16.11%)p1.90(30.66%)d3.30(53.22%) |
0.000000382 |
- |
0.703515240 Hartree |
|
|
86 |
RY(9)Cl7 s(66.28%)p0.10(6.73%)d0.41(26.99%) |
0.000000156 |
- |
3.022093767 Hartree |
|
|
87 |
RY(10)Cl7 s(39.81%)p0.16(6.47%)d1.35(53.72%) |
0.000000058 |
- |
1.948003632 Hartree |
|
|