1 |
CR(1)C1 s(100.00%) |
1.999997158 |
-10.190756289 Hartree |
|
|
2 |
CR(1)C2 s(100.00%) |
1.999997418 |
-10.277629132 Hartree |
|
|
3 |
CR(1)C3 s(100.00%) |
1.999997158 |
-10.190756289 Hartree |
|
|
4 |
CR(1)O7 s(100.00%) |
1.999999131 |
-19.135664963 Hartree |
|
|
5 |
LP(1)O7 s(56.93%)p0.76(43.02%)d0.00(0.05%) |
1.977275431 |
-0.538857020 Hartree |
|
|
6 |
LP(2)O7 s(0.00%)p1.00(99.82%)d0.00(0.18%) |
1.890633129 |
-0.251585619 Hartree |
|
|
7 |
BD(1)C1(C2) 1s(27.32%)p2.66(72.62%)d0.00(0.07%) |
1.055315934 |
-0.092410290 Hartree |
|
|
8 |
BD(1)C2(C1) 2s(34.44%)p1.90(65.50%)d0.00(0.06%) |
0.995629877 |
-0.085504928 Hartree |
|
|
9 |
BD(1)C1(H8) 1s(25.08%)p2.98(74.84%)d0.00(0.08%) |
1.252372483 |
-0.124670604 Hartree |
|
|
10 |
BD(1)H8(C1) 8s(100.00%) |
0.742294378 |
0.106889675 Hartree |
|
|
11 |
BD(1)C1(H9) 1s(23.79%)p3.20(76.12%)d0.00(0.09%) |
1.229415115 |
-0.129698986 Hartree |
|
|
12 |
BD(1)H9(C1) 9s(100.00%) |
0.752081300 |
0.078653686 Hartree |
|
|
13 |
BD(1)C1(H10) 1s(23.79%)p3.20(76.12%)d0.00(0.09%) |
1.229415115 |
-0.129698986 Hartree |
|
|
14 |
BD(1)H10(C1) 10s(100.00%) |
0.752081300 |
0.078653686 Hartree |
|
|
15 |
BD(1)C2(C3) 2s(34.44%)p1.90(65.50%)d0.00(0.06%) |
0.995629877 |
-0.085504928 Hartree |
|
|
16 |
BD(1)C3(C2) 3s(27.32%)p2.66(72.62%)d0.00(0.07%) |
1.055315934 |
-0.092410290 Hartree |
|
|
17 |
BD(1)C2(O7) 2s(30.96%)p2.22(68.87%)d0.01(0.16%) |
0.681852088 |
0.100874795 Hartree |
|
|
18 |
BD(1)O7(C2) 7s(43.05%)p1.32(56.62%)d0.01(0.33%) |
1.328953711 |
-0.393452085 Hartree |
|
|
19 |
BD(2)C2(O7) 2s(0.00%)p1.00(99.77%)d0.00(0.23%) |
0.724177011 |
-0.109165746 Hartree |
|
|
20 |
BD(2)O7(C2) 7s(0.00%)p1.00(99.70%)d0.00(0.30%) |
1.337832038 |
-0.234182388 Hartree |
|
|
21 |
BD(1)C3(H4) 3s(25.08%)p2.98(74.84%)d0.00(0.08%) |
1.252372483 |
-0.124670604 Hartree |
|
|
22 |
BD(1)H4(C3) 4s(100.00%) |
0.742294378 |
0.106889675 Hartree |
|
|
23 |
BD(1)C3(H5) 3s(23.79%)p3.20(76.12%)d0.00(0.09%) |
1.229415115 |
-0.129698986 Hartree |
|
|
24 |
BD(1)H5(C3) 5s(100.00%) |
0.752081300 |
0.078653686 Hartree |
|
|
25 |
BD(1)C3(H6) 3s(23.79%)p3.20(76.12%)d0.00(0.09%) |
1.229415115 |
-0.129698986 Hartree |
|
|
26 |
BD(1)H6(C3) 6s(100.00%) |
0.752081300 |
0.078653686 Hartree |
|
|
27 |
RY(1)C1 s(6.73%)p13.17(88.63%)d0.69(4.64%) |
0.001796719 |
0.837359763 Hartree |
|
|
28 |
RY(2)C1 s(28.51%)p1.83(52.04%)d0.68(19.45%) |
0.000738564 |
1.036955994 Hartree |
|
|
29 |
RY(3)C1 s(0.00%)p1.00(36.94%)d1.71(63.06%) |
0.000269150 |
1.583074062 Hartree |
|
|
30 |
RY(4)C1 s(16.94%)p2.48(41.94%)d2.43(41.11%) |
0.000051745 |
1.389334425 Hartree |
|
|
31 |
RY(5)C1 s(49.85%)p0.19(9.42%)d0.82(40.73%) |
0.000021893 |
1.955752885 Hartree |
|
|
32 |
RY(6)C1 s(0.00%)p1.00(37.53%)d1.66(62.47%) |
0.000016742 |
1.384943102 Hartree |
|
|
33 |
RY(7)C1 s(2.75%)p1.23(3.39%)d34.07(93.85%) |
0.000007546 |
2.082136689 Hartree |
|
|
34 |
RY(8)C1 s(0.00%)p1.00(25.64%)d2.90(74.36%) |
0.000000000 |
1.556495317 Hartree |
|
|
35 |
RY(9)C1 s(26.46%)p0.10(2.68%)d2.68(70.85%) |
0.000000658 |
2.338672184 Hartree |
|
|
36 |
RY(10)C1 s(68.77%)p0.03(2.06%)d0.42(29.16%) |
0.000000009 |
3.308694964 Hartree |
|
|
37 |
RY(1)C2 s(15.12%)p5.61(84.83%)d0.00(0.05%) |
0.016687565 |
0.721236984 Hartree |
|
|
38 |
RY(2)C2 s(0.00%)p1.00(52.14%)d0.92(47.86%) |
0.005855145 |
1.548609953 Hartree |
|
|
39 |
RY(3)C2 s(0.00%)p1.00(63.04%)d0.59(36.96%) |
0.002475616 |
1.155764403 Hartree |
|
|
40 |
RY(4)C2 s(0.00%)p1.00(47.95%)d1.09(52.05%) |
0.001360311 |
1.711152104 Hartree |
|
|
41 |
RY(5)C2 s(21.47%)p0.13(2.85%)d3.52(75.68%) |
0.000747154 |
2.078248033 Hartree |
|
|
42 |
RY(6)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
0.000265753 |
1.873369234 Hartree |
|
|
43 |
RY(7)C2 s(83.75%)p0.03(2.26%)d0.17(13.99%) |
0.000252957 |
2.369549535 Hartree |
|
|
44 |
RY(8)C2 s(16.27%)p0.15(2.45%)d4.99(81.28%) |
0.000000280 |
2.560704539 Hartree |
|
|
45 |
RY(9)C2 s(63.55%)p0.12(7.65%)d0.45(28.80%) |
0.000000071 |
2.562800285 Hartree |
|
|
46 |
RY(10)C2 s(0.00%)p1.00(37.19%)d1.69(62.81%) |
0.000000000 |
1.567758532 Hartree |
|
|
47 |
RY(1)C3 s(6.73%)p13.17(88.63%)d0.69(4.64%) |
0.001796719 |
0.837359763 Hartree |
|
|
48 |
RY(2)C3 s(28.51%)p1.83(52.04%)d0.68(19.45%) |
0.000738564 |
1.036955994 Hartree |
|
|
49 |
RY(3)C3 s(0.00%)p1.00(36.94%)d1.71(63.06%) |
0.000269150 |
1.583074062 Hartree |
|
|
50 |
RY(4)C3 s(16.94%)p2.48(41.94%)d2.43(41.11%) |
0.000051745 |
1.389334425 Hartree |
|
|
51 |
RY(5)C3 s(49.85%)p0.19(9.42%)d0.82(40.73%) |
0.000021893 |
1.955752883 Hartree |
|
|
52 |
RY(6)C3 s(0.00%)p1.00(37.53%)d1.66(62.47%) |
0.000016742 |
1.384943102 Hartree |
|
|
53 |
RY(7)C3 s(2.75%)p1.23(3.39%)d34.07(93.85%) |
0.000007546 |
2.082136689 Hartree |
|
|
54 |
RY(8)C3 s(0.00%)p1.00(25.64%)d2.90(74.36%) |
0.000000000 |
1.556495317 Hartree |
|
|
55 |
RY(9)C3 s(26.46%)p0.10(2.68%)d2.68(70.85%) |
0.000000658 |
2.338672207 Hartree |
|
|
56 |
RY(10)C3 s(68.77%)p0.03(2.06%)d0.42(29.16%) |
0.000000009 |
3.308694944 Hartree |
|
|
57 |
RY(1)H4 s(100.00%) |
0.001590957 |
0.648810128 Hartree |
|
|
58 |
RY(1)H5 s(100.00%) |
0.000743671 |
0.650753507 Hartree |
|
|
59 |
RY(1)H6 s(100.00%) |
0.000743671 |
0.650753507 Hartree |
|
|
60 |
RY(1)O7 s(0.00%)p1.00(98.41%)d0.02(1.59%) |
0.002138972 |
1.131198663 Hartree |
|
|
61 |
RY(2)O7 s(40.40%)p0.98(39.50%)d0.50(20.09%) |
0.000162956 |
1.787363607 Hartree |
|
|
62 |
RY(3)O7 s(0.00%)p1.00(94.62%)d0.06(5.38%) |
0.000111776 |
1.023865456 Hartree |
|
|
63 |
RY(4)O7 s(0.00%)p1.00(1.77%)d55.51(98.23%) |
0.000020442 |
2.190214688 Hartree |
|
|
64 |
RY(5)O7 s(51.20%)p0.71(36.35%)d0.24(12.44%) |
0.000016629 |
1.885805299 Hartree |
|
|
65 |
RY(6)O7 s(45.68%)p0.33(14.97%)d0.86(39.35%) |
0.000010898 |
1.829484297 Hartree |
|
|
66 |
RY(7)O7 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
0.000005500 |
1.826258879 Hartree |
|
|
67 |
RY(8)O7 s(43.18%)p0.22(9.40%)d1.10(47.42%) |
0.000000010 |
3.017327541 Hartree |
|
|
68 |
RY(9)O7 s(0.00%)p1.00(5.68%)d16.62(94.32%) |
0.000000000 |
1.989469785 Hartree |
|
|
69 |
RY(10)O7 s(19.56%)p0.01(0.14%)d4.11(80.31%) |
0.000000035 |
2.506288338 Hartree |
|
|
70 |
RY(1)H8 s(100.00%) |
0.001590957 |
0.648810128 Hartree |
|
|
71 |
RY(1)H9 s(100.00%) |
0.000743671 |
0.650753507 Hartree |
|
|
72 |
RY(1)H10 s(100.00%) |
0.000743671 |
0.650753507 Hartree |
|
|