1 |
CR(1)C1 s(100.00%) |
1.999996019 |
-10.244647308 Hartree |
|
|
2 |
CR(1)C2 s(100.00%) |
1.999996245 |
-10.229854556 Hartree |
|
|
3 |
CR(1)O3 s(100.00%) |
1.999998893 |
-19.145985248 Hartree |
|
|
4 |
CR(1)C6 s(100.00%) |
1.999997209 |
-10.181762994 Hartree |
|
|
5 |
CR(1)C10 s(100.00%) |
1.999997209 |
-10.181762994 Hartree |
|
|
6 |
LP(1)O3 s(65.29%)p0.53(34.67%)d0.00(0.04%) |
1.988943701 |
-0.584836699 Hartree |
|
|
7 |
LP(2)O3 s(0.00%)p1.00(99.82%)d0.00(0.18%) |
1.923414854 |
-0.271591475 Hartree |
|
|
8 |
BD(1)C1(C2) 1s(22.81%)p3.38(77.11%)d0.00(0.09%) |
1.012780800 |
-0.074919520 Hartree |
|
|
9 |
BD(1)C2(C1) 2s(24.76%)p3.03(75.13%)d0.00(0.11%) |
0.989524578 |
-0.059214204 Hartree |
|
|
10 |
BD(1)C1(O3) 1s(14.46%)p5.90(85.31%)d0.02(0.23%) |
0.693751829 |
-0.032382290 Hartree |
|
|
11 |
BD(1)O3(C1) 3s(18.54%)p4.38(81.19%)d0.01(0.27%) |
1.329173453 |
-0.318758417 Hartree |
|
|
12 |
BD(1)C1(C6) 1s(31.36%)p2.19(68.59%)d0.00(0.05%) |
1.024079140 |
-0.081903772 Hartree |
|
|
13 |
BD(1)C6(C1) 6s(28.82%)p2.47(71.12%)d0.00(0.06%) |
0.994020795 |
-0.058294502 Hartree |
|
|
14 |
BD(1)C1(C10) 1s(31.36%)p2.19(68.59%)d0.00(0.05%) |
1.024079140 |
-0.081903772 Hartree |
|
|
15 |
BD(1)C10(C1) 10s(28.82%)p2.47(71.12%)d0.00(0.06%) |
0.994020795 |
-0.058294502 Hartree |
|
|
16 |
BD(1)C2(O3) 2s(15.27%)p5.53(84.50%)d0.02(0.23%) |
0.687281177 |
-0.030685876 Hartree |
|
|
17 |
BD(1)O3(C2) 3s(16.16%)p5.17(83.57%)d0.02(0.27%) |
1.307292819 |
-0.307236566 Hartree |
|
|
18 |
BD(1)C2(H4) 2s(29.97%)p2.33(69.94%)d0.00(0.09%) |
1.224047402 |
-0.128169824 Hartree |
|
|
19 |
BD(1)H4(C2) 4s(100.00%) |
0.790028613 |
0.090097327 Hartree |
|
|
20 |
BD(1)C2(H5) 2s(29.97%)p2.33(69.94%)d0.00(0.09%) |
1.224047402 |
-0.128169824 Hartree |
|
|
21 |
BD(1)H5(C2) 5s(100.00%) |
0.790028613 |
0.090097327 Hartree |
|
|
22 |
BD(1)C6(H7) 6s(24.08%)p3.15(75.83%)d0.00(0.08%) |
1.237174763 |
-0.113216020 Hartree |
|
|
23 |
BD(1)H7(C6) 7s(100.00%) |
0.755755444 |
0.102352952 Hartree |
|
|
24 |
BD(1)C6(H8) 6s(23.55%)p3.24(76.37%)d0.00(0.09%) |
1.234220275 |
-0.114428543 Hartree |
|
|
25 |
BD(1)H8(C6) 8s(100.00%) |
0.760474757 |
0.096648559 Hartree |
|
|
26 |
BD(1)C6(H9) 6s(23.52%)p3.25(76.39%)d0.00(0.09%) |
1.227063304 |
-0.114457634 Hartree |
|
|
27 |
BD(1)H9(C6) 9s(100.00%) |
0.763110108 |
0.089933586 Hartree |
|
|
28 |
BD(1)C10(H11) 10s(23.52%)p3.25(76.39%)d0.00(0.09%) |
1.227063304 |
-0.114457634 Hartree |
|
|
29 |
BD(1)H11(C10) 11s(100.00%) |
0.763110108 |
0.089933586 Hartree |
|
|
30 |
BD(1)C10(H12) 10s(23.55%)p3.24(76.37%)d0.00(0.09%) |
1.234220275 |
-0.114428543 Hartree |
|
|
31 |
BD(1)H12(C10) 12s(100.00%) |
0.760474757 |
0.096648559 Hartree |
|
|
32 |
BD(1)C10(H13) 10s(24.08%)p3.15(75.83%)d0.00(0.08%) |
1.237174763 |
-0.113216020 Hartree |
|
|
33 |
BD(1)H13(C10) 13s(100.00%) |
0.755755444 |
0.102352952 Hartree |
|
|
34 |
RY(1)C1 s(25.20%)p2.74(69.13%)d0.22(5.67%) |
0.007875207 |
1.030338712 Hartree |
|
|
35 |
RY(2)C1 s(0.00%)p1.00(90.12%)d0.11(9.88%) |
0.003422705 |
1.024798996 Hartree |
|
|
36 |
RY(3)C1 s(0.28%)p99.99(68.19%)d99.99(31.53%) |
0.001818867 |
1.217092109 Hartree |
|
|
37 |
RY(4)C1 s(0.00%)p1.00(6.20%)d15.14(93.80%) |
0.001782980 |
2.216506004 Hartree |
|
|
38 |
RY(5)C1 s(20.91%)p1.04(21.71%)d2.74(57.37%) |
0.001105510 |
1.579389523 Hartree |
|
|
39 |
RY(6)C1 s(6.84%)p1.28(8.77%)d12.34(84.39%) |
0.000677343 |
2.008989690 Hartree |
|
|
40 |
RY(7)C1 s(0.00%)p1.00(3.72%)d25.89(96.28%) |
0.000252689 |
1.956888282 Hartree |
|
|
41 |
RY(8)C1 s(22.91%)p0.73(16.79%)d2.63(60.30%) |
0.000137062 |
2.260764718 Hartree |
|
|
42 |
RY(9)C1 s(77.59%)p0.02(1.31%)d0.27(21.10%) |
0.000110985 |
3.363526783 Hartree |
|
|
43 |
RY(10)C1 s(46.28%)p0.31(14.45%)d0.85(39.27%) |
0.000000054 |
2.449245759 Hartree |
|
|
44 |
RY(1)C2 s(22.65%)p2.59(58.69%)d0.82(18.66%) |
0.004149798 |
0.899126558 Hartree |
|
|
45 |
RY(2)C2 s(0.00%)p1.00(79.78%)d0.25(20.22%) |
0.002788643 |
1.252550664 Hartree |
|
|
46 |
RY(3)C2 s(0.00%)p1.00(13.51%)d6.40(86.49%) |
0.001778768 |
1.811994340 Hartree |
|
|
47 |
RY(4)C2 s(13.13%)p5.01(65.73%)d1.61(21.15%) |
0.000638927 |
0.923464084 Hartree |
|
|
48 |
RY(5)C2 s(30.76%)p0.03(0.85%)d2.22(68.39%) |
0.000334334 |
1.899128290 Hartree |
|
|
49 |
RY(6)C2 s(5.75%)p8.49(48.86%)d7.89(45.39%) |
0.000057730 |
1.358152065 Hartree |
|
|
50 |
RY(7)C2 s(0.00%)p1.00(6.80%)d13.70(93.20%) |
0.000008737 |
1.867870636 Hartree |
|
|
51 |
RY(8)C2 s(7.53%)p0.52(3.91%)d11.76(88.56%) |
0.000009121 |
2.250815111 Hartree |
|
|
52 |
RY(9)C2 s(55.26%)p0.29(16.25%)d0.52(28.50%) |
0.000001959 |
2.314436063 Hartree |
|
|
53 |
RY(10)C2 s(64.95%)p0.09(6.12%)d0.45(28.92%) |
0.000000038 |
3.191078681 Hartree |
|
|
54 |
RY(1)O3 s(0.00%)p1.00(94.80%)d0.05(5.20%) |
0.001912955 |
1.062842963 Hartree |
|
|
55 |
RY(2)O3 s(2.23%)p28.92(64.53%)d14.89(33.23%) |
0.001029338 |
1.266367232 Hartree |
|
|
56 |
RY(3)O3 s(52.78%)p0.86(45.32%)d0.04(1.90%) |
0.000323327 |
1.564447603 Hartree |
|
|
57 |
RY(4)O3 s(39.72%)p1.40(55.68%)d0.12(4.60%) |
0.000201014 |
1.488223851 Hartree |
|
|
58 |
RY(5)O3 s(0.00%)p1.00(0.91%)d99.99(99.09%) |
0.000033826 |
2.057915835 Hartree |
|
|
59 |
RY(6)O3 s(14.64%)p0.88(12.87%)d4.95(72.49%) |
0.000012552 |
1.952181143 Hartree |
|
|
60 |
RY(7)O3 s(0.00%)p1.00(4.47%)d21.37(95.53%) |
0.000002320 |
2.001513398 Hartree |
|
|
61 |
RY(8)O3 s(6.76%)p2.77(18.70%)d11.03(74.54%) |
0.000002083 |
2.150913916 Hartree |
|
|
62 |
RY(9)O3 s(80.19%)p0.02(1.39%)d0.23(18.42%) |
0.000000037 |
3.559290468 Hartree |
|
|
63 |
RY(10)O3 s(3.69%)p0.56(2.07%)d25.55(94.24%) |
0.000000359 |
2.380900037 Hartree |
|
|
64 |
RY(1)H4 s(100.00%) |
0.001368866 |
0.626823842 Hartree |
|
|
65 |
RY(1)H5 s(100.00%) |
0.001368866 |
0.626823842 Hartree |
|
|
66 |
RY(1)C6 s(0.04%)p99.99(93.39%)d99.99(6.57%) |
0.002194105 |
0.795569231 Hartree |
|
|
67 |
RY(2)C6 s(0.94%)p90.64(85.53%)d14.33(13.53%) |
0.001284196 |
0.885682035 Hartree |
|
|
68 |
RY(3)C6 s(42.65%)p1.08(46.05%)d0.27(11.31%) |
0.000470366 |
1.070959530 Hartree |
|
|
69 |
RY(4)C6 s(0.65%)p33.01(21.36%)d99.99(77.99%) |
0.000182861 |
1.760882366 Hartree |
|
|
70 |
RY(5)C6 s(52.08%)p0.62(32.28%)d0.30(15.64%) |
0.000044883 |
1.549855806 Hartree |
|
|
71 |
RY(6)C6 s(0.91%)p11.79(10.68%)d97.57(88.41%) |
0.000014946 |
1.889020583 Hartree |
|
|
72 |
RY(7)C6 s(6.48%)p0.23(1.49%)d14.19(92.02%) |
0.000010277 |
2.015831384 Hartree |
|
|
73 |
RY(8)C6 s(5.82%)p0.24(1.42%)d15.93(92.76%) |
0.000003619 |
2.076910710 Hartree |
|
|
74 |
RY(9)C6 s(12.64%)p0.38(4.82%)d6.53(82.54%) |
0.000000392 |
2.099193431 Hartree |
|
|
75 |
RY(10)C6 s(77.83%)p0.04(3.25%)d0.24(18.92%) |
0.000000698 |
3.586437090 Hartree |
|
|
76 |
RY(1)H7 s(100.00%) |
0.001029228 |
0.670479144 Hartree |
|
|
77 |
RY(1)H8 s(100.00%) |
0.001197757 |
0.669335091 Hartree |
|
|
78 |
RY(1)H9 s(100.00%) |
0.000914181 |
0.664847604 Hartree |
|
|
79 |
RY(1)C10 s(0.04%)p99.99(93.39%)d99.99(6.57%) |
0.002194105 |
0.795569231 Hartree |
|
|
80 |
RY(2)C10 s(0.94%)p90.64(85.53%)d14.33(13.53%) |
0.001284196 |
0.885682035 Hartree |
|
|
81 |
RY(3)C10 s(42.65%)p1.08(46.05%)d0.27(11.31%) |
0.000470366 |
1.070959530 Hartree |
|
|
82 |
RY(4)C10 s(0.65%)p33.01(21.36%)d99.99(77.99%) |
0.000182861 |
1.760882366 Hartree |
|
|
83 |
RY(5)C10 s(52.08%)p0.62(32.28%)d0.30(15.64%) |
0.000044883 |
1.549855807 Hartree |
|
|
84 |
RY(6)C10 s(0.91%)p11.79(10.68%)d97.57(88.41%) |
0.000014946 |
1.889020583 Hartree |
|
|
85 |
RY(7)C10 s(6.48%)p0.23(1.49%)d14.19(92.02%) |
0.000010277 |
2.015831385 Hartree |
|
|
86 |
RY(8)C10 s(5.82%)p0.24(1.42%)d15.93(92.76%) |
0.000003619 |
2.076910706 Hartree |
|
|
87 |
RY(9)C10 s(12.64%)p0.38(4.82%)d6.53(82.54%) |
0.000000392 |
2.099193417 Hartree |
|
|
88 |
RY(10)C10 s(77.83%)p0.04(3.25%)d0.24(18.92%) |
0.000000698 |
3.586437106 Hartree |
|
|
89 |
RY(1)H11 s(100.00%) |
0.000914181 |
0.664847604 Hartree |
|
|
90 |
RY(1)H12 s(100.00%) |
0.001197757 |
0.669335091 Hartree |
|
|
91 |
RY(1)H13 s(100.00%) |
0.001029228 |
0.670479144 Hartree |
|
|