1 |
BD(1)C1(C2) 1s(41.48%)p1.41(58.48%)d0.00(0.04%) |
0.997034257 |
-0.160151526 Hartree |
|
|
2 |
BD(1)C2(C1) 2s(41.48%)p1.41(58.48%)d0.00(0.04%) |
0.997034257 |
-0.160151526 Hartree |
|
|
3 |
BD(2)C1(C2) 1s(0.00%)p1.00(99.92%)d0.00(0.08%) |
1.015456031 |
-0.232940564 Hartree |
|
|
4 |
BD(2)C2(C1) 2s(0.00%)p1.00(99.92%)d0.00(0.08%) |
1.015456031 |
-0.232940564 Hartree |
|
|
5 |
BD(1)C1(C7) 1s(29.27%)p2.42(70.68%)d0.00(0.05%) |
1.046933453 |
-0.252984704 Hartree |
|
|
6 |
BD(1)C7(C1) 7s(50.54%)p0.98(49.42%)d0.00(0.04%) |
0.969932521 |
-0.233886325 Hartree |
|
|
7 |
BD(1)C1(C9) 1s(29.27%)p2.42(70.68%)d0.00(0.05%) |
1.046933453 |
-0.252984704 Hartree |
|
|
8 |
BD(1)C9(C1) 9s(50.54%)p0.98(49.42%)d0.00(0.04%) |
0.969932521 |
-0.233886325 Hartree |
|
|
9 |
BD(1)C2(C3) 2s(29.27%)p2.42(70.68%)d0.00(0.05%) |
1.046933453 |
-0.252984704 Hartree |
|
|
10 |
BD(1)C3(C2) 3s(50.54%)p0.98(49.42%)d0.00(0.04%) |
0.969932521 |
-0.233886325 Hartree |
|
|
11 |
BD(1)C2(C5) 2s(29.27%)p2.42(70.68%)d0.00(0.05%) |
1.046933453 |
-0.252984704 Hartree |
|
|
12 |
BD(1)C5(C2) 5s(50.54%)p0.98(49.42%)d0.00(0.04%) |
0.969932521 |
-0.233886325 Hartree |
|
|
13 |
BD(1)C3(N4) 3s(49.07%)p1.04(50.90%)d0.00(0.03%) |
0.851605607 |
-0.018257059 Hartree |
|
|
14 |
BD(1)N4(C3) 4s(42.67%)p1.34(57.00%)d0.01(0.34%) |
1.151217612 |
-0.302127660 Hartree |
|
|
15 |
BD(2)C3(N4) 3s(0.39%)p99.99(99.55%)d0.14(0.06%) |
0.948856881 |
-0.170209896 Hartree |
|
|
16 |
BD(2)N4(C3) 4s(0.22%)p99.99(99.40%)d1.74(0.38%) |
1.043706378 |
-0.202572373 Hartree |
|
|
17 |
BD(3)C3(N4) 3s(0.00%)p1.00(99.95%)d0.00(0.05%) |
0.946570106 |
-0.169599439 Hartree |
|
|
18 |
BD(3)N4(C3) 4s(0.00%)p1.00(99.62%)d0.00(0.38%) |
1.044122856 |
-0.202773002 Hartree |
|
|
19 |
BD(1)C5(N6) 5s(49.07%)p1.04(50.90%)d0.00(0.03%) |
0.851605607 |
-0.018257059 Hartree |
|
|
20 |
BD(1)N6(C5) 6s(42.67%)p1.34(57.00%)d0.01(0.34%) |
1.151217612 |
-0.302127660 Hartree |
|
|
21 |
BD(2)C5(N6) 5s(0.39%)p99.99(99.55%)d0.14(0.06%) |
0.948856881 |
-0.170209896 Hartree |
|
|
22 |
BD(2)N6(C5) 6s(0.22%)p99.99(99.40%)d1.74(0.38%) |
1.043706378 |
-0.202572373 Hartree |
|
|
23 |
BD(3)C5(N6) 5s(0.00%)p1.00(99.95%)d0.00(0.05%) |
0.946570106 |
-0.169599439 Hartree |
|
|
24 |
BD(3)N6(C5) 6s(0.00%)p1.00(99.62%)d0.00(0.38%) |
1.044122856 |
-0.202773002 Hartree |
|
|
25 |
BD(1)C7(N8) 7s(49.07%)p1.04(50.90%)d0.00(0.03%) |
0.851605607 |
-0.018257059 Hartree |
|
|
26 |
BD(1)N8(C7) 8s(42.67%)p1.34(57.00%)d0.01(0.34%) |
1.151217612 |
-0.302127660 Hartree |
|
|
27 |
BD(2)C7(N8) 7s(0.39%)p99.99(99.55%)d0.14(0.06%) |
0.948856881 |
-0.170209896 Hartree |
|
|
28 |
BD(2)N8(C7) 8s(0.22%)p99.99(99.40%)d1.74(0.38%) |
1.043706378 |
-0.202572373 Hartree |
|
|
29 |
BD(3)C7(N8) 7s(0.00%)p1.00(99.95%)d0.00(0.05%) |
0.946570106 |
-0.169599439 Hartree |
|
|
30 |
BD(3)N8(C7) 8s(0.00%)p1.00(99.62%)d0.00(0.38%) |
1.044122856 |
-0.202773002 Hartree |
|
|
31 |
BD(1)C9(N10) 9s(49.07%)p1.04(50.90%)d0.00(0.03%) |
0.851605607 |
-0.018257059 Hartree |
|
|
32 |
BD(1)N10(C9) 10s(42.67%)p1.34(57.00%)d0.01(0.34%) |
1.151217612 |
-0.302127660 Hartree |
|
|
33 |
BD(2)C9(N10) 9s(0.39%)p99.99(99.55%)d0.14(0.06%) |
0.948856881 |
-0.170209896 Hartree |
|
|
34 |
BD(2)N10(C9) 10s(0.22%)p99.99(99.40%)d1.74(0.38%) |
1.043706378 |
-0.202572373 Hartree |
|
|
35 |
BD(3)C9(N10) 9s(0.00%)p1.00(99.95%)d0.00(0.05%) |
0.946570106 |
-0.169599439 Hartree |
|
|
36 |
BD(3)N10(C9) 10s(0.00%)p1.00(99.62%)d0.00(0.38%) |
1.044122856 |
-0.202773002 Hartree |
|
|
37 |
CR(1)C1 s(100.00%)p0.00(0.00%) |
1.998277451 |
-10.235689609 Hartree |
|
|
38 |
CR(1)C2 s(100.00%)p0.00(0.00%) |
1.998277451 |
-10.235689609 Hartree |
|
|
39 |
CR(1)C3 s(100.00%)p0.00(0.00%) |
1.999335647 |
-10.197188895 Hartree |
|
|
40 |
CR(1)N4 s(100.00%)p0.00(0.00%) |
1.999660722 |
-14.167343467 Hartree |
|
|
41 |
CR(1)C5 s(100.00%)p0.00(0.00%) |
1.999335647 |
-10.197188895 Hartree |
|
|
42 |
CR(1)N6 s(100.00%)p0.00(0.00%) |
1.999660722 |
-14.167343467 Hartree |
|
|
43 |
CR(1)C7 s(100.00%)p0.00(0.00%) |
1.999335647 |
-10.197188895 Hartree |
|
|
44 |
CR(1)N8 s(100.00%)p0.00(0.00%) |
1.999660722 |
-14.167343467 Hartree |
|
|
45 |
CR(1)C9 s(100.00%)p0.00(0.00%) |
1.999335647 |
-10.197188895 Hartree |
|
|
46 |
CR(1)N10 s(100.00%)p0.00(0.00%) |
1.999660722 |
-14.167343467 Hartree |
|
|
47 |
LP(1)N4 s(57.18%)p0.75(42.77%)d0.00(0.05%) |
1.965827498 |
-0.587341448 Hartree |
|
|
48 |
LP(1)N6 s(57.18%)p0.75(42.77%)d0.00(0.05%) |
1.965827498 |
-0.587341448 Hartree |
|
|
49 |
LP(1)N8 s(57.18%)p0.75(42.77%)d0.00(0.05%) |
1.965827498 |
-0.587341448 Hartree |
|
|
50 |
LP(1)N10 s(57.18%)p0.75(42.77%)d0.00(0.05%) |
1.965827498 |
-0.587341448 Hartree |
|
|
51 |
RY*(1)C1 s(0.00%)p1.00(93.74%)d0.07(6.26%) |
0.004582592 |
1.219380634 Hartree |
|
|
52 |
RY*(2)C1 s(1.96%)p50.05(98.01%)d0.01(0.03%) |
0.001589393 |
0.794014947 Hartree |
|
|
53 |
RY*(3)C1 s(85.43%)p0.02(1.92%)d0.15(12.65%) |
0.001067267 |
1.321593259 Hartree |
|
|
54 |
RY*(4)C1 s(0.00%)p1.00(32.36%)d2.09(67.64%) |
0.000607389 |
1.449372013 Hartree |
|
|
55 |
RY*(5)C1 s(12.33%)p0.01(0.13%)d7.10(87.55%) |
0.000432944 |
2.184834281 Hartree |
|
|
56 |
RY*(6)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
0.000379189 |
1.725704468 Hartree |
|
|
57 |
RY*(7)C1 s(0.00%)p1.00(67.72%)d0.48(32.28%) |
0.000274709 |
1.003043742 Hartree |
|
|
58 |
RY*(8)C1 s(0.00%)p1.00(6.31%)d14.85(93.69%) |
0.000204449 |
2.223144555 Hartree |
|
|
59 |
RY*(9)C1 s(0.31%)p0.02(0.01%)d99.99(99.69%) |
0.000016533 |
2.229458823 Hartree |
|
|
60 |
RY*(10)C1 s(99.97%)p0.00(0.03%)d0.00(0.00%) |
0.000008449 |
3.826289195 Hartree |
|
|
61 |
RY*(1)C2 s(0.00%)p1.00(93.74%)d0.07(6.26%) |
0.004582592 |
1.219380634 Hartree |
|
|
62 |
RY*(2)C2 s(1.96%)p50.05(98.01%)d0.01(0.03%) |
0.001589393 |
0.794014947 Hartree |
|
|
63 |
RY*(3)C2 s(85.43%)p0.02(1.92%)d0.15(12.65%) |
0.001067267 |
1.321593259 Hartree |
|
|
64 |
RY*(4)C2 s(0.00%)p1.00(32.36%)d2.09(67.64%) |
0.000607389 |
1.449372013 Hartree |
|
|
65 |
RY*(5)C2 s(12.33%)p0.01(0.13%)d7.10(87.55%) |
0.000432944 |
2.184834281 Hartree |
|
|
66 |
RY*(6)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
0.000379189 |
1.725704468 Hartree |
|
|
67 |
RY*(7)C2 s(0.00%)p1.00(67.72%)d0.48(32.28%) |
0.000274709 |
1.003043742 Hartree |
|
|
68 |
RY*(8)C2 s(0.00%)p1.00(6.31%)d14.85(93.69%) |
0.000204449 |
2.223144555 Hartree |
|
|
69 |
RY*(9)C2 s(0.31%)p0.02(0.01%)d99.99(99.69%) |
0.000016533 |
2.229458823 Hartree |
|
|
70 |
RY*(10)C2 s(99.97%)p0.00(0.03%)d0.00(0.00%) |
0.000008449 |
3.826289195 Hartree |
|
|
71 |
RY*(1)C3 s(16.92%)p4.87(82.36%)d0.04(0.72%) |
0.016309700 |
0.610336429 Hartree |
|
|
72 |
RY*(2)C3 s(2.95%)p31.02(91.61%)d1.84(5.44%) |
0.002458053 |
0.744089107 Hartree |
|
|
73 |
RY*(3)C3 s(0.00%)p1.00(43.32%)d1.31(56.68%) |
0.000809491 |
1.486362988 Hartree |
|
|
74 |
RY*(4)C3 s(81.58%)p0.19(15.72%)d0.03(2.70%) |
0.000518292 |
1.015839281 Hartree |
|
|
75 |
RY*(5)C3 s(42.47%)p0.09(3.81%)d1.26(53.71%) |
0.000109997 |
3.685995171 Hartree |
|
|
76 |
RY*(6)C3 s(0.00%)p1.00(47.19%)d1.12(52.81%) |
0.000016804 |
1.388878680 Hartree |
|
|
77 |
RY*(7)C3 s(41.56%)p0.03(1.05%)d1.38(57.39%) |
0.000019803 |
2.809462042 Hartree |
|
|
78 |
RY*(8)C3 s(2.60%)p1.34(3.48%)d36.11(93.92%) |
0.000021936 |
2.060201644 Hartree |
|
|
79 |
RY*(9)C3 s(11.91%)p0.18(2.09%)d7.22(86.00%) |
0.000012848 |
2.150655197 Hartree |
|
|
80 |
RY*(10)C3 s(0.00%)p1.00(9.55%)d9.47(90.45%) |
0.000009018 |
1.589489844 Hartree |
|
|
81 |
RY*(1)N4 s(67.68%)p0.46(31.22%)d0.02(1.11%) |
0.001691381 |
1.519701630 Hartree |
|
|
82 |
RY*(2)N4 s(0.00%)p1.00(98.90%)d0.01(1.10%) |
0.000112078 |
0.772089309 Hartree |
|
|
83 |
RY*(3)N4 s(29.27%)p1.76(51.47%)d0.66(19.26%) |
0.000119129 |
1.344341535 Hartree |
|
|
84 |
RY*(4)N4 s(0.75%)p99.99(97.88%)d1.84(1.37%) |
0.000044984 |
0.809567439 Hartree |
|
|
85 |
RY*(5)N4 s(99.16%)p0.01(0.81%)d0.00(0.02%) |
0.000001357 |
3.929891260 Hartree |
|
|
86 |
RY*(6)N4 s(0.00%)p1.00(1.18%)d84.06(98.82%) |
0.000000740 |
1.745456028 Hartree |
|
|
87 |
RY*(7)N4 s(0.00%)p1.00(0.30%)d99.99(99.70%) |
0.000000249 |
1.706663703 Hartree |
|
|
88 |
RY*(8)N4 s(2.13%)p5.62(12.00%)d40.24(85.86%) |
0.000004176 |
1.950816898 Hartree |
|
|
89 |
RY*(9)N4 s(0.93%)p7.26(6.73%)d99.66(92.35%) |
0.000002524 |
1.876801498 Hartree |
|
|
90 |
RY*(10)N4 s(0.02%)p33.62(0.73%)d99.99(99.25%) |
0.000002833 |
1.777556329 Hartree |
|
|
91 |
RY*(1)C5 s(16.92%)p4.87(82.36%)d0.04(0.72%) |
0.016309700 |
0.610336429 Hartree |
|
|
92 |
RY*(2)C5 s(2.95%)p31.02(91.61%)d1.84(5.44%) |
0.002458053 |
0.744089107 Hartree |
|
|
93 |
RY*(3)C5 s(0.00%)p1.00(43.32%)d1.31(56.68%) |
0.000809491 |
1.486362988 Hartree |
|
|
94 |
RY*(4)C5 s(81.58%)p0.19(15.72%)d0.03(2.70%) |
0.000518292 |
1.015839281 Hartree |
|
|
95 |
RY*(5)C5 s(42.47%)p0.09(3.81%)d1.26(53.71%) |
0.000109997 |
3.685995171 Hartree |
|
|
96 |
RY*(6)C5 s(0.00%)p1.00(47.19%)d1.12(52.81%) |
0.000016804 |
1.388878680 Hartree |
|
|
97 |
RY*(7)C5 s(41.56%)p0.03(1.05%)d1.38(57.39%) |
0.000019803 |
2.809462042 Hartree |
|
|
98 |
RY*(8)C5 s(2.60%)p1.34(3.48%)d36.11(93.92%) |
0.000021936 |
2.060201644 Hartree |
|
|
99 |
RY*(9)C5 s(11.91%)p0.18(2.09%)d7.22(86.00%) |
0.000012848 |
2.150655197 Hartree |
|
|
100 |
RY*(10)C5 s(0.00%)p1.00(9.55%)d9.47(90.45%) |
0.000009018 |
1.589489844 Hartree |
|
|
101 |
RY*(1)N6 s(67.68%)p0.46(31.22%)d0.02(1.11%) |
0.001691381 |
1.519701630 Hartree |
|
|
102 |
RY*(2)N6 s(0.00%)p1.00(98.90%)d0.01(1.10%) |
0.000112078 |
0.772089309 Hartree |
|
|
103 |
RY*(3)N6 s(29.27%)p1.76(51.47%)d0.66(19.26%) |
0.000119129 |
1.344341536 Hartree |
|
|
104 |
RY*(4)N6 s(0.75%)p99.99(97.88%)d1.84(1.37%) |
0.000044984 |
0.809567439 Hartree |
|
|
105 |
RY*(5)N6 s(99.16%)p0.01(0.81%)d0.00(0.02%) |
0.000001357 |
3.929891260 Hartree |
|
|
106 |
RY*(6)N6 s(0.00%)p1.00(1.18%)d84.06(98.82%) |
0.000000740 |
1.745456028 Hartree |
|
|
107 |
RY*(7)N6 s(0.00%)p1.00(0.30%)d99.99(99.70%) |
0.000000249 |
1.706663703 Hartree |
|
|
108 |
RY*(8)N6 s(2.13%)p5.62(12.00%)d40.24(85.86%) |
0.000004176 |
1.950816898 Hartree |
|
|
109 |
RY*(9)N6 s(0.93%)p7.26(6.73%)d99.66(92.35%) |
0.000002524 |
1.876801497 Hartree |
|
|
110 |
RY*(10)N6 s(0.02%)p33.62(0.73%)d99.99(99.25%) |
0.000002833 |
1.777556329 Hartree |
|
|
111 |
RY*(1)C7 s(16.92%)p4.87(82.36%)d0.04(0.72%) |
0.016309700 |
0.610336429 Hartree |
|
|
112 |
RY*(2)C7 s(2.95%)p31.02(91.61%)d1.84(5.44%) |
0.002458053 |
0.744089107 Hartree |
|
|
113 |
RY*(3)C7 s(0.00%)p1.00(43.32%)d1.31(56.68%) |
0.000809491 |
1.486362988 Hartree |
|
|
114 |
RY*(4)C7 s(81.58%)p0.19(15.72%)d0.03(2.70%) |
0.000518292 |
1.015839282 Hartree |
|
|
115 |
RY*(5)C7 s(42.47%)p0.09(3.81%)d1.26(53.71%) |
0.000109997 |
3.685995171 Hartree |
|
|
116 |
RY*(6)C7 s(0.00%)p1.00(47.19%)d1.12(52.81%) |
0.000016804 |
1.388878680 Hartree |
|
|
117 |
RY*(7)C7 s(41.56%)p0.03(1.05%)d1.38(57.39%) |
0.000019803 |
2.809462042 Hartree |
|
|
118 |
RY*(8)C7 s(2.60%)p1.34(3.48%)d36.11(93.92%) |
0.000021936 |
2.060201644 Hartree |
|
|
119 |
RY*(9)C7 s(11.91%)p0.18(2.09%)d7.22(86.00%) |
0.000012848 |
2.150655197 Hartree |
|
|
120 |
RY*(10)C7 s(0.00%)p1.00(9.55%)d9.47(90.45%) |
0.000009018 |
1.589489844 Hartree |
|
|
121 |
RY*(1)N8 s(67.68%)p0.46(31.22%)d0.02(1.11%) |
0.001691381 |
1.519701630 Hartree |
|
|
122 |
RY*(2)N8 s(0.00%)p1.00(98.90%)d0.01(1.10%) |
0.000112078 |
0.772089309 Hartree |
|
|
123 |
RY*(3)N8 s(29.27%)p1.76(51.47%)d0.66(19.26%) |
0.000119129 |
1.344341535 Hartree |
|
|
124 |
RY*(4)N8 s(0.75%)p99.99(97.88%)d1.84(1.37%) |
0.000044984 |
0.809567439 Hartree |
|
|
125 |
RY*(5)N8 s(99.16%)p0.01(0.81%)d0.00(0.02%) |
0.000001357 |
3.929891260 Hartree |
|
|
126 |
RY*(6)N8 s(0.00%)p1.00(1.18%)d84.06(98.82%) |
0.000000740 |
1.745456028 Hartree |
|
|
127 |
RY*(7)N8 s(0.00%)p1.00(0.30%)d99.99(99.70%) |
0.000000249 |
1.706663703 Hartree |
|
|
128 |
RY*(8)N8 s(2.13%)p5.62(12.00%)d40.24(85.86%) |
0.000004176 |
1.950816898 Hartree |
|
|
129 |
RY*(9)N8 s(0.93%)p7.26(6.73%)d99.66(92.35%) |
0.000002524 |
1.876801498 Hartree |
|
|
130 |
RY*(10)N8 s(0.02%)p33.62(0.73%)d99.99(99.25%) |
0.000002833 |
1.777556329 Hartree |
|
|
131 |
RY*(1)C9 s(16.92%)p4.87(82.36%)d0.04(0.72%) |
0.016309700 |
0.610336429 Hartree |
|
|
132 |
RY*(2)C9 s(2.95%)p31.02(91.61%)d1.84(5.44%) |
0.002458053 |
0.744089107 Hartree |
|
|
133 |
RY*(3)C9 s(0.00%)p1.00(43.32%)d1.31(56.68%) |
0.000809491 |
1.486362988 Hartree |
|
|
134 |
RY*(4)C9 s(81.58%)p0.19(15.72%)d0.03(2.70%) |
0.000518292 |
1.015839282 Hartree |
|
|
135 |
RY*(5)C9 s(42.47%)p0.09(3.81%)d1.26(53.71%) |
0.000109997 |
3.685995171 Hartree |
|
|
136 |
RY*(6)C9 s(0.00%)p1.00(47.19%)d1.12(52.81%) |
0.000016804 |
1.388878680 Hartree |
|
|
137 |
RY*(7)C9 s(41.56%)p0.03(1.05%)d1.38(57.39%) |
0.000019803 |
2.809462042 Hartree |
|
|
138 |
RY*(8)C9 s(2.60%)p1.34(3.48%)d36.11(93.92%) |
0.000021936 |
2.060201644 Hartree |
|
|
139 |
RY*(9)C9 s(11.91%)p0.18(2.09%)d7.22(86.00%) |
0.000012848 |
2.150655197 Hartree |
|
|
140 |
RY*(10)C9 s(0.00%)p1.00(9.55%)d9.47(90.45%) |
0.000009018 |
1.589489844 Hartree |
|
|
141 |
RY*(1)N10 s(67.68%)p0.46(31.22%)d0.02(1.11%) |
0.001691381 |
1.519701630 Hartree |
|
|
142 |
RY*(2)N10 s(0.00%)p1.00(98.90%)d0.01(1.10%) |
0.000112078 |
0.772089309 Hartree |
|
|
143 |
RY*(3)N10 s(29.27%)p1.76(51.47%)d0.66(19.26%) |
0.000119129 |
1.344341535 Hartree |
|
|
144 |
RY*(4)N10 s(0.75%)p99.99(97.88%)d1.84(1.37%) |
0.000044984 |
0.809567439 Hartree |
|
|
145 |
RY*(5)N10 s(99.16%)p0.01(0.81%)d0.00(0.02%) |
0.000001357 |
3.929891260 Hartree |
|
|
146 |
RY*(6)N10 s(0.00%)p1.00(1.18%)d84.06(98.82%) |
0.000000740 |
1.745456028 Hartree |
|
|
147 |
RY*(7)N10 s(0.00%)p1.00(0.30%)d99.99(99.70%) |
0.000000249 |
1.706663703 Hartree |
|
|
148 |
RY*(8)N10 s(2.13%)p5.62(12.00%)d40.24(85.86%) |
0.000004176 |
1.950816898 Hartree |
|
|
149 |
RY*(9)N10 s(0.93%)p7.26(6.73%)d99.66(92.35%) |
0.000002524 |
1.876801498 Hartree |
|
|
150 |
RY*(10)N10 s(0.02%)p33.62(0.73%)d99.99(99.25%) |
0.000002833 |
1.777556329 Hartree |
|
|