1 |
CR(1)C1 s(100.00%) |
1.999996878 |
-10.220115564 Hartree |
|
|
2 |
CR(1)O2 s(100.00%) |
1.999998767 |
-19.130527551 Hartree |
|
|
3 |
CR(1)C3 s(100.00%) |
1.999996589 |
-10.238748667 Hartree |
|
|
4 |
CR(1)C4 s(100.00%) |
1.999997106 |
-10.176691965 Hartree |
|
|
5 |
CR(1)C8 s(100.00%) |
1.999997138 |
-10.166916272 Hartree |
|
|
6 |
CR(1)C12 s(100.00%) |
1.999997138 |
-10.166916272 Hartree |
|
|
7 |
LP(1)O2 s(41.66%)p1.40(58.28%)d0.00(0.06%) |
1.961472733 |
-0.448484219 Hartree |
|
|
8 |
LP(2)O2 s(0.00%)p1.00(99.92%)d0.00(0.08%) |
1.926352492 |
-0.266015315 Hartree |
|
|
9 |
BD(1)C1(O2) 1s(21.79%)p3.58(77.99%)d0.01(0.22%) |
0.658780262 |
-0.005691257 Hartree |
|
|
10 |
BD(1)O2(C1) 2s(28.56%)p2.50(71.31%)d0.00(0.13%) |
1.341879212 |
-0.359312490 Hartree |
|
|
11 |
BD(1)C1(H16) 1s(25.45%)p2.93(74.45%)d0.00(0.10%) |
1.220451465 |
-0.109007179 Hartree |
|
|
12 |
BD(1)H16(C1) 16s(100.00%) |
0.777526897 |
0.103121048 Hartree |
|
|
13 |
BD(1)C1(H17) 1s(26.42%)p2.78(73.48%)d0.00(0.10%) |
1.209792803 |
-0.116263070 Hartree |
|
|
14 |
BD(1)H17(C1) 17s(100.00%) |
0.811429223 |
0.081131265 Hartree |
|
|
15 |
BD(1)C1(H18) 1s(26.42%)p2.78(73.48%)d0.00(0.10%) |
1.209792803 |
-0.116263070 Hartree |
|
|
16 |
BD(1)H18(C1) 18s(100.00%) |
0.811429223 |
0.081131265 Hartree |
|
|
17 |
BD(1)O2(C3) 2s(29.75%)p2.36(70.14%)d0.00(0.12%) |
1.365512332 |
-0.363913468 Hartree |
|
|
18 |
BD(1)C3(O2) 3s(18.73%)p4.33(81.07%)d0.01(0.20%) |
0.671600206 |
-0.017048898 Hartree |
|
|
19 |
BD(1)C3(C4) 3s(27.60%)p2.62(72.34%)d0.00(0.06%) |
1.006077209 |
-0.075055299 Hartree |
|
|
20 |
BD(1)C4(C3) 4s(28.73%)p2.48(71.21%)d0.00(0.06%) |
1.006772630 |
-0.068373538 Hartree |
|
|
21 |
BD(1)C3(C8) 3s(26.82%)p2.73(73.13%)d0.00(0.06%) |
1.012343836 |
-0.069191663 Hartree |
|
|
22 |
BD(1)C8(C3) 8s(28.93%)p2.45(71.01%)d0.00(0.06%) |
0.996325177 |
-0.056479380 Hartree |
|
|
23 |
BD(1)C3(C12) 3s(26.82%)p2.73(73.13%)d0.00(0.06%) |
1.012343836 |
-0.069191663 Hartree |
|
|
24 |
BD(1)C12(C3) 12s(28.93%)p2.45(71.01%)d0.00(0.06%) |
0.996325177 |
-0.056479380 Hartree |
|
|
25 |
BD(1)C4(H5) 4s(23.86%)p3.19(76.05%)d0.00(0.09%) |
1.231797404 |
-0.111244309 Hartree |
|
|
26 |
BD(1)H5(C4) 5s(100.00%) |
0.764193424 |
0.100028972 Hartree |
|
|
27 |
BD(1)C4(H6) 4s(23.86%)p3.19(76.05%)d0.00(0.09%) |
1.231797404 |
-0.111244309 Hartree |
|
|
28 |
BD(1)H6(C4) 6s(100.00%) |
0.764193424 |
0.100028972 Hartree |
|
|
29 |
BD(1)C4(H7) 4s(23.48%)p3.26(76.44%)d0.00(0.09%) |
1.232324717 |
-0.110243202 Hartree |
|
|
30 |
BD(1)H7(C4) 7s(100.00%) |
0.755865917 |
0.099937791 Hartree |
|
|
31 |
BD(1)C8(H9) 8s(23.80%)p3.20(76.11%)d0.00(0.09%) |
1.235774304 |
-0.099561931 Hartree |
|
|
32 |
BD(1)H9(C8) 9s(100.00%) |
0.758988015 |
0.114641761 Hartree |
|
|
33 |
BD(1)C8(H10) 8s(23.57%)p3.24(76.34%)d0.00(0.09%) |
1.220900111 |
-0.100684513 Hartree |
|
|
34 |
BD(1)H10(C8) 10s(100.00%) |
0.772266917 |
0.098925150 Hartree |
|
|
35 |
BD(1)C8(H11) 8s(23.64%)p3.23(76.27%)d0.00(0.09%) |
1.228682183 |
-0.100139247 Hartree |
|
|
36 |
BD(1)H11(C8) 11s(100.00%) |
0.766170831 |
0.106974691 Hartree |
|
|
37 |
BD(1)C12(H13) 12s(23.80%)p3.20(76.11%)d0.00(0.09%) |
1.235774304 |
-0.099561931 Hartree |
|
|
38 |
BD(1)H13(C12) 13s(100.00%) |
0.758988015 |
0.114641761 Hartree |
|
|
39 |
BD(1)C12(H14) 12s(23.64%)p3.23(76.27%)d0.00(0.09%) |
1.228682183 |
-0.100139247 Hartree |
|
|
40 |
BD(1)H14(C12) 14s(100.00%) |
0.766170831 |
0.106974691 Hartree |
|
|
41 |
BD(1)C12(H15) 12s(23.57%)p3.24(76.34%)d0.00(0.09%) |
1.220900111 |
-0.100684513 Hartree |
|
|
42 |
BD(1)H15(C12) 15s(100.00%) |
0.772266917 |
0.098925150 Hartree |
|
|
43 |
RY(1)C1 s(22.47%)p2.22(49.78%)d1.24(27.76%) |
0.002314306 |
1.220695566 Hartree |
|
|
44 |
RY(2)C1 s(0.00%)p1.00(4.21%)d22.74(95.79%) |
0.001681582 |
1.990942627 Hartree |
|
|
45 |
RY(3)C1 s(1.75%)p55.24(96.42%)d1.05(1.83%) |
0.001610978 |
0.767157249 Hartree |
|
|
46 |
RY(4)C1 s(14.51%)p0.95(13.82%)d4.94(71.67%) |
0.000341442 |
1.705558200 Hartree |
|
|
47 |
RY(5)C1 s(0.00%)p1.00(95.72%)d0.04(4.28%) |
0.000310431 |
0.681790430 Hartree |
|
|
48 |
RY(6)C1 s(14.32%)p0.80(11.42%)d5.19(74.26%) |
0.000038240 |
1.992487273 Hartree |
|
|
49 |
RY(7)C1 s(4.57%)p1.17(5.37%)d19.70(90.06%) |
0.000003898 |
1.916296309 Hartree |
|
|
50 |
RY(8)C1 s(0.00%)p1.00(0.20%)d99.99(99.80%) |
0.000002629 |
1.936355528 Hartree |
|
|
51 |
RY(9)C1 s(49.35%)p0.43(21.26%)d0.60(29.39%) |
0.000000830 |
1.399362389 Hartree |
|
|
52 |
RY(10)C1 s(92.97%)p0.03(2.39%)d0.05(4.64%) |
0.000000304 |
4.041928398 Hartree |
|
|
53 |
RY(1)O2 s(0.00%)p1.00(98.69%)d0.01(1.31%) |
0.003411777 |
1.179932440 Hartree |
|
|
54 |
RY(2)O2 s(36.59%)p1.54(56.19%)d0.20(7.22%) |
0.002771904 |
1.167037487 Hartree |
|
|
55 |
RY(3)O2 s(7.62%)p10.16(77.43%)d1.96(14.95%) |
0.000781906 |
1.788893882 Hartree |
|
|
56 |
RY(4)O2 s(54.61%)p0.73(39.94%)d0.10(5.46%) |
0.000351870 |
1.984104100 Hartree |
|
|
57 |
RY(5)O2 s(0.00%)p1.00(0.39%)d99.99(99.61%) |
0.000146478 |
2.032876076 Hartree |
|
|
58 |
RY(6)O2 s(39.29%)p0.07(2.79%)d1.47(57.92%) |
0.000028779 |
2.717070988 Hartree |
|
|
59 |
RY(7)O2 s(10.41%)p0.55(5.76%)d8.05(83.83%) |
0.000016581 |
2.405137187 Hartree |
|
|
60 |
RY(8)O2 s(1.11%)p14.22(15.75%)d75.11(83.15%) |
0.000004850 |
2.064032110 Hartree |
|
|
61 |
RY(9)O2 s(0.00%)p1.00(1.01%)d98.29(98.99%) |
0.000005120 |
1.965892124 Hartree |
|
|
62 |
RY(10)O2 s(50.41%)p0.05(2.43%)d0.94(47.17%) |
0.000003353 |
2.952287553 Hartree |
|
|
63 |
RY(1)C3 s(4.34%)p21.67(94.02%)d0.38(1.64%) |
0.005370697 |
0.866860878 Hartree |
|
|
64 |
RY(2)C3 s(0.00%)p1.00(87.30%)d0.15(12.70%) |
0.003092821 |
0.933420991 Hartree |
|
|
65 |
RY(3)C3 s(9.09%)p7.93(72.08%)d2.07(18.83%) |
0.002786687 |
1.191242492 Hartree |
|
|
66 |
RY(4)C3 s(0.00%)p1.00(11.53%)d7.68(88.47%) |
0.001132068 |
2.028033169 Hartree |
|
|
67 |
RY(5)C3 s(4.22%)p0.14(0.60%)d22.53(95.17%) |
0.000854257 |
2.274562615 Hartree |
|
|
68 |
RY(6)C3 s(0.46%)p17.40(8.00%)d99.99(91.54%) |
0.000519263 |
1.969779660 Hartree |
|
|
69 |
RY(7)C3 s(0.00%)p1.00(1.24%)d79.33(98.76%) |
0.000402126 |
2.141572873 Hartree |
|
|
70 |
RY(8)C3 s(4.76%)p2.30(10.96%)d17.71(84.28%) |
0.000368007 |
2.166303226 Hartree |
|
|
71 |
RY(9)C3 s(81.41%)p0.16(13.35%)d0.06(5.23%) |
0.000099167 |
2.165192564 Hartree |
|
|
72 |
RY(10)C3 s(95.74%)p0.01(1.24%)d0.03(3.02%) |
0.000044035 |
3.677271165 Hartree |
|
|
73 |
RY(1)C4 s(0.00%)p1.00(86.39%)d0.16(13.61%) |
0.002207657 |
0.966670956 Hartree |
|
|
74 |
RY(2)C4 s(8.74%)p9.82(85.82%)d0.62(5.44%) |
0.001640909 |
0.930686751 Hartree |
|
|
75 |
RY(3)C4 s(59.71%)p0.62(37.10%)d0.05(3.19%) |
0.000585502 |
1.259938731 Hartree |
|
|
76 |
RY(4)C4 s(0.85%)p14.42(12.23%)d99.99(86.93%) |
0.000152043 |
1.811603780 Hartree |
|
|
77 |
RY(5)C4 s(31.63%)p1.88(59.43%)d0.28(8.95%) |
0.000069493 |
1.192544515 Hartree |
|
|
78 |
RY(6)C4 s(0.00%)p1.00(7.71%)d11.98(92.29%) |
0.000016029 |
1.817005220 Hartree |
|
|
79 |
RY(7)C4 s(0.00%)p1.00(6.02%)d15.60(93.98%) |
0.000008976 |
1.982265421 Hartree |
|
|
80 |
RY(8)C4 s(0.24%)p7.10(1.71%)d99.99(98.05%) |
0.000007469 |
2.003992526 Hartree |
|
|
81 |
RY(9)C4 s(3.78%)p0.14(0.53%)d25.29(95.69%) |
0.000002574 |
2.128944259 Hartree |
|
|
82 |
RY(10)C4 s(95.12%)p0.04(3.33%)d0.02(1.55%) |
0.000000456 |
3.886134153 Hartree |
|
|
83 |
RY(1)H5 s(100.00%) |
0.000809204 |
0.700430491 Hartree |
|
|
84 |
RY(1)H6 s(100.00%) |
0.000809204 |
0.700430491 Hartree |
|
|
85 |
RY(1)H7 s(100.00%) |
0.000737907 |
0.675721585 Hartree |
|
|
86 |
RY(1)C8 s(4.75%)p18.95(90.06%)d1.09(5.19%) |
0.002551834 |
0.846432275 Hartree |
|
|
87 |
RY(2)C8 s(4.56%)p19.30(88.00%)d1.63(7.44%) |
0.002271238 |
0.887042760 Hartree |
|
|
88 |
RY(3)C8 s(48.96%)p0.92(44.98%)d0.12(6.06%) |
0.000713179 |
1.093210978 Hartree |
|
|
89 |
RY(4)C8 s(2.49%)p8.30(20.66%)d30.87(76.85%) |
0.000186483 |
1.777757721 Hartree |
|
|
90 |
RY(5)C8 s(38.41%)p1.05(40.22%)d0.56(21.37%) |
0.000067776 |
1.464273717 Hartree |
|
|
91 |
RY(6)C8 s(1.52%)p1.92(2.93%)d62.70(95.55%) |
0.000014749 |
1.905996554 Hartree |
|
|
92 |
RY(7)C8 s(1.20%)p1.11(1.34%)d80.93(97.46%) |
0.000013004 |
1.937834758 Hartree |
|
|
93 |
RY(8)C8 s(2.94%)p0.91(2.66%)d32.16(94.40%) |
0.000007811 |
2.132843816 Hartree |
|
|
94 |
RY(9)C8 s(0.71%)p8.76(6.21%)d99.99(93.08%) |
0.000001426 |
2.040954161 Hartree |
|
|
95 |
RY(10)C8 s(94.51%)p0.03(3.23%)d0.02(2.27%) |
0.000000128 |
3.792481854 Hartree |
|
|
96 |
RY(1)H9 s(100.00%) |
0.001177216 |
0.681200213 Hartree |
|
|
97 |
RY(1)H10 s(100.00%) |
0.000946422 |
0.680820846 Hartree |
|
|
98 |
RY(1)H11 s(100.00%) |
0.001090292 |
0.680443145 Hartree |
|
|
99 |
RY(1)C12 s(4.75%)p18.95(90.06%)d1.09(5.19%) |
0.002551834 |
0.846432275 Hartree |
|
|
100 |
RY(2)C12 s(4.56%)p19.30(88.00%)d1.63(7.44%) |
0.002271238 |
0.887042760 Hartree |
|
|
101 |
RY(3)C12 s(48.96%)p0.92(44.98%)d0.12(6.06%) |
0.000713179 |
1.093210978 Hartree |
|
|
102 |
RY(4)C12 s(2.49%)p8.30(20.66%)d30.87(76.85%) |
0.000186483 |
1.777757721 Hartree |
|
|
103 |
RY(5)C12 s(38.41%)p1.05(40.22%)d0.56(21.37%) |
0.000067776 |
1.464273714 Hartree |
|
|
104 |
RY(6)C12 s(1.52%)p1.92(2.93%)d62.70(95.55%) |
0.000014749 |
1.905996554 Hartree |
|
|
105 |
RY(7)C12 s(1.20%)p1.11(1.34%)d80.93(97.46%) |
0.000013004 |
1.937834758 Hartree |
|
|
106 |
RY(8)C12 s(2.94%)p0.91(2.66%)d32.16(94.40%) |
0.000007811 |
2.132843815 Hartree |
|
|
107 |
RY(9)C12 s(0.71%)p8.76(6.21%)d99.99(93.08%) |
0.000001426 |
2.040954162 Hartree |
|
|
108 |
RY(10)C12 s(94.51%)p0.03(3.23%)d0.02(2.27%) |
0.000000128 |
3.792481855 Hartree |
|
|
109 |
RY(1)H13 s(100.00%) |
0.001177216 |
0.681200213 Hartree |
|
|
110 |
RY(1)H14 s(100.00%) |
0.001090292 |
0.680443145 Hartree |
|
|
111 |
RY(1)H15 s(100.00%) |
0.000946422 |
0.680820846 Hartree |
|
|
112 |
RY(1)H16 s(100.00%) |
0.000639408 |
0.627065036 Hartree |
|
|
113 |
RY(1)H17 s(100.00%) |
0.001902762 |
0.681290057 Hartree |
|
|
114 |
RY(1)H18 s(100.00%) |
0.001902762 |
0.681290057 Hartree |
|
|