1 |
CR(1)O1 s(100.00%) |
1.999997875 |
- |
-19.129697953 Hartree |
|
|
2 |
CR(1)C2 s(100.00%) |
1.999996095 |
- |
-10.311346990 Hartree |
|
|
3 |
CR(1)O3 s(100.00%) |
1.999998014 |
- |
-19.184635749 Hartree |
|
|
4 |
CR(1)C4 s(100.00%) |
1.999994140 |
- |
-10.238041589 Hartree |
|
|
5 |
CR(1)C5 s(100.00%) |
1.999994533 |
- |
-10.178628024 Hartree |
|
|
6 |
CR(1)C6 s(100.00%) |
1.999994333 |
- |
-10.188996965 Hartree |
|
|
7 |
CR(1)C7 s(100.00%) |
1.999994371 |
- |
-10.187412124 Hartree |
|
|
8 |
CR(1)C8 s(100.00%) |
1.999994298 |
- |
-10.193562160 Hartree |
|
|
9 |
LP(1)O1 s(58.24%)p0.72(41.71%)d0.00(0.05%) |
1.976391965 |
- |
-0.539885154 Hartree |
|
|
10 |
LP(2)O1 s(0.00%)p1.00(99.78%)d0.00(0.22%) |
1.849449842 |
- |
-0.248454486 Hartree |
|
|
11 |
LP(1)O3 s(39.39%)p1.54(60.54%)d0.00(0.08%) |
1.964948779 |
- |
-0.491620718 Hartree |
|
|
12 |
LP(2)O3 s(0.00%)p1.00(99.89%)d0.00(0.11%) |
1.795116534 |
- |
-0.313465825 Hartree |
|
|
13 |
BD(1)O1(C2) 1s(41.73%)p1.39(57.91%)d0.01(0.36%) |
1.327744618 |
- |
-0.389529139 Hartree |
|
|
14 |
BD(1)C2(O1) 2s(34.13%)p1.93(65.71%)d0.00(0.16%) |
0.691208234 |
- |
0.095370046 Hartree |
|
|
15 |
BD(2)O1(C2) 1s(0.00%)p1.00(99.70%)d0.00(0.30%) |
1.442193259 |
- |
-0.236493119 Hartree |
|
|
16 |
BD(2)C2(O1) 2s(0.00%)p1.00(99.73%)d0.00(0.27%) |
0.767515836 |
- |
-0.116488696 Hartree |
|
|
17 |
BD(1)C2(O3) 2s(27.29%)p2.65(72.46%)d0.01(0.25%) |
0.682064041 |
- |
0.008095234 Hartree |
|
|
18 |
BD(1)O3(C2) 3s(32.28%)p2.09(67.57%)d0.00(0.15%) |
1.415679287 |
- |
-0.430375128 Hartree |
|
|
19 |
BD(1)C2(C8) 2s(38.57%)p1.59(61.37%)d0.00(0.06%) |
0.993183292 |
- |
-0.089862225 Hartree |
|
|
20 |
BD(1)C8(C2) 8s(26.50%)p2.77(73.43%)d0.00(0.07%) |
1.045923340 |
- |
-0.096399594 Hartree |
|
|
21 |
BD(1)O3(C4) 3s(28.29%)p2.53(71.59%)d0.00(0.12%) |
1.383946341 |
- |
-0.408754763 Hartree |
|
|
22 |
BD(1)C4(O3) 4s(18.44%)p4.41(81.34%)d0.01(0.22%) |
0.632049855 |
- |
-0.036986018 Hartree |
|
|
23 |
BD(1)C4(C7) 4s(30.01%)p2.33(69.93%)d0.00(0.06%) |
0.998645065 |
- |
-0.067651098 Hartree |
|
|
24 |
BD(1)C7(C4) 7s(26.92%)p2.71(73.02%)d0.00(0.06%) |
1.000913672 |
- |
-0.065038939 Hartree |
|
|
25 |
BD(1)C4(H12) 4s(25.84%)p2.87(74.06%)d0.00(0.09%) |
1.234859356 |
- |
-0.129603820 Hartree |
|
|
26 |
BD(1)H12(C4) 12s(100.00%) |
0.773860559 |
- |
0.095746494 Hartree |
|
|
27 |
BD(1)C4(H13) 4s(25.84%)p2.87(74.06%)d0.00(0.09%) |
1.234859356 |
- |
-0.129603820 Hartree |
|
|
28 |
BD(1)H13(C4) 13s(100.00%) |
0.773860559 |
- |
0.095746494 Hartree |
|
|
29 |
BD(1)C5(C6) 5s(28.65%)p2.49(71.30%)d0.00(0.05%) |
0.987078669 |
- |
-0.056311281 Hartree |
|
|
30 |
BD(1)C6(C5) 6s(27.44%)p2.64(72.51%)d0.00(0.05%) |
1.008481728 |
- |
-0.062508527 Hartree |
|
|
31 |
BD(1)C5(H18) 5s(23.96%)p3.17(75.95%)d0.00(0.09%) |
1.231525621 |
- |
-0.107215751 Hartree |
|
|
32 |
BD(1)H18(C5) 18s(100.00%) |
0.763571846 |
- |
0.103571801 Hartree |
|
|
33 |
BD(1)C5(H19) 5s(23.69%)p3.22(76.22%)d0.00(0.09%) |
1.227706335 |
- |
-0.108471801 Hartree |
|
|
34 |
BD(1)H19(C5) 19s(100.00%) |
0.771276045 |
- |
0.098604707 Hartree |
|
|
35 |
BD(1)C5(H20) 5s(23.69%)p3.22(76.22%)d0.00(0.09%) |
1.227706335 |
- |
-0.108471801 Hartree |
|
|
36 |
BD(1)H20(C5) 20s(100.00%) |
0.771276045 |
- |
0.098604707 Hartree |
|
|
37 |
BD(1)C6(C7) 6s(27.23%)p2.67(72.72%)d0.00(0.05%) |
0.988613366 |
- |
-0.059780927 Hartree |
|
|
38 |
BD(1)C7(C6) 7s(27.61%)p2.62(72.34%)d0.00(0.05%) |
1.004913209 |
- |
-0.061332269 Hartree |
|
|
39 |
BD(1)C6(H16) 6s(22.68%)p3.41(77.23%)d0.00(0.09%) |
1.228857970 |
- |
-0.109371779 Hartree |
|
|
40 |
BD(1)H16(C6) 16s(100.00%) |
0.767359253 |
- |
0.100084775 Hartree |
|
|
41 |
BD(1)C6(H17) 6s(22.68%)p3.41(77.23%)d0.00(0.09%) |
1.228857970 |
- |
-0.109371779 Hartree |
|
|
42 |
BD(1)H17(C6) 17s(100.00%) |
0.767359253 |
- |
0.100084775 Hartree |
|
|
43 |
BD(1)C7(H14) 7s(22.75%)p3.39(77.16%)d0.00(0.09%) |
1.234565627 |
- |
-0.112866400 Hartree |
|
|
44 |
BD(1)H14(C7) 14s(100.00%) |
0.760901295 |
- |
0.101437828 Hartree |
|
|
45 |
BD(1)C7(H15) 7s(22.75%)p3.39(77.16%)d0.00(0.09%) |
1.234565627 |
- |
-0.112866400 Hartree |
|
|
46 |
BD(1)H15(C7) 15s(100.00%) |
0.760901295 |
- |
0.101437828 Hartree |
|
|
47 |
BD(1)C8(H9) 8s(25.09%)p2.98(74.83%)d0.00(0.08%) |
1.249482694 |
- |
-0.125361325 Hartree |
|
|
48 |
BD(1)H9(C8) 9s(100.00%) |
0.741724784 |
- |
0.104494115 Hartree |
|
|
49 |
BD(1)C8(H10) 8s(24.20%)p3.13(75.72%)d0.00(0.08%) |
1.240143364 |
- |
-0.130158828 Hartree |
|
|
50 |
BD(1)H10(C8) 10s(100.00%) |
0.741872567 |
- |
0.089000604 Hartree |
|
|
51 |
BD(1)C8(H11) 8s(24.20%)p3.13(75.72%)d0.00(0.08%) |
1.240143364 |
- |
-0.130158828 Hartree |
|
|
52 |
BD(1)H11(C8) 11s(100.00%) |
0.741872567 |
- |
0.089000604 Hartree |
|
|
53 |
RY(1)O1 s(4.66%)p20.33(94.80%)d0.11(0.53%) |
0.001556790 |
- |
1.263042006 Hartree |
|
|
54 |
RY(2)O1 s(0.00%)p1.00(97.22%)d0.03(2.78%) |
0.000560094 |
- |
1.032997679 Hartree |
|
|
55 |
RY(3)O1 s(7.27%)p10.42(75.79%)d2.33(16.94%) |
0.000123366 |
- |
1.439730410 Hartree |
|
|
56 |
RY(4)O1 s(56.83%)p0.09(4.87%)d0.67(38.30%) |
0.000079862 |
- |
2.509624641 Hartree |
|
|
57 |
RY(5)O1 s(58.19%)p0.16(9.03%)d0.56(32.78%) |
0.000030199 |
- |
2.432172825 Hartree |
|
|
58 |
RY(6)O1 s(55.92%)p0.06(3.22%)d0.73(40.86%) |
0.000016603 |
- |
2.045496093 Hartree |
|
|
59 |
RY(7)O1 s(0.00%)p1.00(1.02%)d96.75(98.98%) |
0.000009811 |
- |
1.830032874 Hartree |
|
|
60 |
RY(8)O1 s(1.56%)p1.54(2.40%)d61.39(96.03%) |
0.000003365 |
- |
2.060036651 Hartree |
|
|
61 |
RY(9)O1 s(0.00%)p1.00(2.05%)d47.67(97.95%) |
0.000000077 |
- |
2.003858198 Hartree |
|
|
62 |
RY(10)O1 s(15.58%)p0.67(10.50%)d4.74(73.92%) |
0.000000190 |
- |
2.846019952 Hartree |
|
|
63 |
RY(1)C2 s(5.28%)p17.75(93.78%)d0.18(0.94%) |
0.020603131 |
- |
0.737468045 Hartree |
|
|
64 |
RY(2)C2 s(9.67%)p5.06(48.93%)d4.28(41.41%) |
0.007688848 |
- |
1.524818759 Hartree |
|
|
65 |
RY(3)C2 s(0.00%)p1.00(2.34%)d41.73(97.66%) |
0.003340006 |
- |
2.115375553 Hartree |
|
|
66 |
RY(4)C2 s(10.47%)p2.22(23.28%)d6.33(66.26%) |
0.003013072 |
- |
2.172686244 Hartree |
|
|
67 |
RY(5)C2 s(0.00%)p1.00(72.94%)d0.37(27.06%) |
0.001538133 |
- |
0.943842727 Hartree |
|
|
68 |
RY(6)C2 s(1.16%)p8.53(9.89%)d76.74(88.95%) |
0.000969422 |
- |
2.233964196 Hartree |
|
|
69 |
RY(7)C2 s(83.18%)p0.16(13.69%)d0.04(3.12%) |
0.000413417 |
- |
3.448861876 Hartree |
|
|
70 |
RY(8)C2 s(0.00%)p1.00(24.99%)d3.00(75.01%) |
0.000142238 |
- |
1.618626330 Hartree |
|
|
71 |
RY(9)C2 s(83.20%)p0.13(10.41%)d0.08(6.39%) |
0.000136913 |
- |
1.279355091 Hartree |
|
|
72 |
RY(10)C2 s(7.04%)p0.07(0.50%)d13.13(92.46%) |
0.000005334 |
- |
2.252532228 Hartree |
|
|
73 |
RY(1)O3 s(44.34%)p1.10(48.93%)d0.15(6.73%) |
0.002815299 |
- |
1.189358432 Hartree |
|
|
74 |
RY(2)O3 s(0.00%)p1.00(94.70%)d0.06(5.30%) |
0.001850192 |
- |
1.087587517 Hartree |
|
|
75 |
RY(3)O3 s(10.85%)p6.58(71.37%)d1.64(17.78%) |
0.000930717 |
- |
1.890428615 Hartree |
|
|
76 |
RY(4)O3 s(48.67%)p0.78(37.79%)d0.28(13.53%) |
0.000349737 |
- |
1.925330515 Hartree |
|
|
77 |
RY(5)O3 s(0.00%)p1.00(0.57%)d99.99(99.43%) |
0.000096559 |
- |
1.955830056 Hartree |
|
|
78 |
RY(6)O3 s(24.45%)p0.56(13.61%)d2.53(61.94%) |
0.000038486 |
- |
2.712479059 Hartree |
|
|
79 |
RY(7)O3 s(13.63%)p0.62(8.43%)d5.72(77.94%) |
0.000020403 |
- |
2.440209388 Hartree |
|
|
80 |
RY(8)O3 s(0.00%)p1.00(4.84%)d19.65(95.16%) |
0.000006674 |
- |
1.908698731 Hartree |
|
|
81 |
RY(9)O3 s(42.14%)p0.08(3.49%)d1.29(54.37%) |
0.000006315 |
- |
2.685137854 Hartree |
|
|
82 |
RY(10)O3 s(15.96%)p1.05(16.68%)d4.22(67.36%) |
0.000003318 |
- |
2.356914317 Hartree |
|
|
83 |
RY(1)C4 s(8.72%)p10.17(88.63%)d0.30(2.65%) |
0.004237042 |
- |
0.879117280 Hartree |
|
|
84 |
RY(2)C4 s(2.12%)p43.19(91.66%)d2.93(6.22%) |
0.002059671 |
- |
0.760128909 Hartree |
|
|
85 |
RY(3)C4 s(0.00%)p1.00(73.31%)d0.36(26.69%) |
0.002031622 |
- |
1.251302359 Hartree |
|
|
86 |
RY(4)C4 s(47.95%)p0.22(10.67%)d0.86(41.38%) |
0.001407510 |
- |
1.543219872 Hartree |
|
|
87 |
RY(5)C4 s(0.00%)p1.00(8.97%)d10.15(91.03%) |
0.000833811 |
- |
1.778398845 Hartree |
|
|
88 |
RY(6)C4 s(9.45%)p0.74(6.97%)d8.85(83.58%) |
0.000309894 |
- |
2.195038021 Hartree |
|
|
89 |
RY(7)C4 s(36.77%)p0.01(0.41%)d1.71(62.82%) |
0.000164051 |
- |
1.939149413 Hartree |
|
|
90 |
RY(8)C4 s(0.00%)p1.00(17.84%)d4.60(82.16%) |
0.000041440 |
- |
1.779497104 Hartree |
|
|
91 |
RY(9)C4 s(25.67%)p0.02(0.47%)d2.88(73.86%) |
0.000014013 |
- |
2.621467431 Hartree |
|
|
92 |
RY(10)C4 s(69.19%)p0.02(1.68%)d0.42(29.13%) |
0.000007270 |
- |
3.574995490 Hartree |
|
|
93 |
RY(1)C5 s(1.28%)p67.69(86.80%)d9.29(11.92%) |
0.001980588 |
- |
0.920482348 Hartree |
|
|
94 |
RY(2)C5 s(0.00%)p1.00(80.71%)d0.24(19.29%) |
0.001343541 |
- |
0.966438763 Hartree |
|
|
95 |
RY(3)C5 s(69.74%)p0.22(15.69%)d0.21(14.57%) |
0.000135956 |
- |
1.680510351 Hartree |
|
|
96 |
RY(4)C5 s(19.06%)p4.14(78.89%)d0.11(2.05%) |
0.000086533 |
- |
0.736391221 Hartree |
|
|
97 |
RY(5)C5 s(0.00%)p1.00(5.73%)d16.46(94.27%) |
0.000008888 |
- |
1.782410214 Hartree |
|
|
98 |
RY(6)C5 s(15.25%)p0.65(9.84%)d4.91(74.91%) |
0.000003269 |
- |
1.738906002 Hartree |
|
|
99 |
RY(7)C5 s(66.62%)p0.07(4.83%)d0.43(28.54%) |
0.000001107 |
- |
3.231427726 Hartree |
|
|
100 |
RY(8)C5 s(2.73%)p0.81(2.22%)d34.81(95.05%) |
0.000000464 |
- |
2.158089570 Hartree |
|
|
101 |
RY(9)C5 s(0.00%)p1.00(13.68%)d6.31(86.32%) |
0.000000910 |
- |
1.886603908 Hartree |
|
|
102 |
RY(10)C5 s(25.31%)p0.08(1.92%)d2.88(72.78%) |
0.000000145 |
- |
2.509045431 Hartree |
|
|
103 |
RY(1)C6 s(0.00%)p1.00(87.09%)d0.15(12.91%) |
0.002773575 |
- |
1.072821180 Hartree |
|
|
104 |
RY(2)C6 s(9.22%)p8.77(80.89%)d1.07(9.89%) |
0.001956184 |
- |
0.940789082 Hartree |
|
|
105 |
RY(3)C6 s(6.24%)p10.93(68.22%)d4.09(25.54%) |
0.000765080 |
- |
1.089550127 Hartree |
|
|
106 |
RY(4)C6 s(0.00%)p1.00(0.05%)d99.99(99.95%) |
0.000198931 |
- |
1.863129677 Hartree |
|
|
107 |
RY(5)C6 s(29.51%)p0.29(8.63%)d2.10(61.86%) |
0.000157149 |
- |
2.276123787 Hartree |
|
|
108 |
RY(6)C6 s(9.35%)p1.91(17.84%)d7.79(72.81%) |
0.000040590 |
- |
2.042622160 Hartree |
|
|
109 |
RY(7)C6 s(62.51%)p0.37(22.91%)d0.23(14.58%) |
0.000027244 |
- |
1.291943531 Hartree |
|
|
110 |
RY(8)C6 s(70.28%)p0.02(1.46%)d0.40(28.26%) |
0.000004128 |
- |
3.433365553 Hartree |
|
|
111 |
RY(9)C6 s(0.00%)p1.00(12.98%)d6.70(87.02%) |
0.000002660 |
- |
1.921459506 Hartree |
|
|
112 |
RY(10)C6 s(12.86%)p0.02(0.23%)d6.76(86.91%) |
0.000001232 |
- |
2.285571657 Hartree |
|
|
113 |
RY(1)C7 s(0.00%)p1.00(88.32%)d0.13(11.68%) |
0.003146690 |
- |
1.083261257 Hartree |
|
|
114 |
RY(2)C7 s(0.46%)p99.99(97.47%)d4.55(2.08%) |
0.002595116 |
- |
0.756530576 Hartree |
|
|
115 |
RY(3)C7 s(15.45%)p4.76(73.49%)d0.72(11.05%) |
0.001866075 |
- |
0.951776313 Hartree |
|
|
116 |
RY(4)C7 s(81.60%)p0.12(9.68%)d0.11(8.71%) |
0.000225202 |
- |
1.512015174 Hartree |
|
|
117 |
RY(5)C7 s(0.00%)p1.00(0.06%)d99.99(99.94%) |
0.000189616 |
- |
1.870407379 Hartree |
|
|
118 |
RY(6)C7 s(12.43%)p1.05(13.03%)d6.00(74.54%) |
0.000152211 |
- |
2.101470775 Hartree |
|
|
119 |
RY(7)C7 s(7.15%)p0.44(3.18%)d12.54(89.67%) |
0.000066970 |
- |
2.272369171 Hartree |
|
|
120 |
RY(8)C7 s(66.92%)p0.05(3.19%)d0.45(29.88%) |
0.000008623 |
- |
3.473884539 Hartree |
|
|
121 |
RY(9)C7 s(0.00%)p1.00(11.73%)d7.52(88.27%) |
0.000005533 |
- |
1.938451168 Hartree |
|
|
122 |
RY(10)C7 s(15.95%)p0.01(0.16%)d5.26(83.90%) |
0.000001197 |
- |
2.363090691 Hartree |
|
|
123 |
RY(1)C8 s(0.79%)p99.99(97.78%)d1.82(1.43%) |
0.001929328 |
- |
0.705000274 Hartree |
|
|
124 |
RY(2)C8 s(34.98%)p1.25(43.88%)d0.60(21.13%) |
0.000553980 |
- |
1.164319724 Hartree |
|
|
125 |
RY(3)C8 s(0.00%)p1.00(53.89%)d0.86(46.11%) |
0.000366510 |
- |
1.275695222 Hartree |
|
|
126 |
RY(4)C8 s(33.88%)p0.23(7.63%)d1.73(58.49%) |
0.000153484 |
- |
1.821517163 Hartree |
|
|
127 |
RY(5)C8 s(16.74%)p2.54(42.57%)d2.43(40.69%) |
0.000064368 |
- |
1.624522423 Hartree |
|
|
128 |
RY(6)C8 s(0.00%)p1.00(17.19%)d4.82(82.81%) |
0.000031925 |
- |
1.768356438 Hartree |
|
|
129 |
RY(7)C8 s(43.19%)p0.02(0.68%)d1.30(56.12%) |
0.000018280 |
- |
3.001553445 Hartree |
|
|
130 |
RY(8)C8 s(57.81%)p0.13(7.26%)d0.60(34.93%) |
0.000006629 |
- |
2.401675872 Hartree |
|
|
131 |
RY(9)C8 s(0.00%)p1.00(29.03%)d2.44(70.97%) |
0.000001570 |
- |
1.482796910 Hartree |
|
|
132 |
RY(10)C8 s(12.61%)p0.03(0.39%)d6.90(87.00%) |
0.000000713 |
- |
2.344101680 Hartree |
|
|
133 |
RY(1)H9 s(100.00%) |
0.000933864 |
- |
0.646053127 Hartree |
|
|
134 |
RY(1)H10 s(100.00%) |
0.000807898 |
- |
0.643988347 Hartree |
|
|
135 |
RY(1)H11 s(100.00%) |
0.000807898 |
- |
0.643988347 Hartree |
|
|
136 |
RY(1)H12 s(100.00%) |
0.002043669 |
- |
0.655011480 Hartree |
|
|
137 |
RY(1)H13 s(100.00%) |
0.002043669 |
- |
0.655011480 Hartree |
|
|
138 |
RY(1)H14 s(100.00%) |
0.001920001 |
- |
0.668946499 Hartree |
|
|
139 |
RY(1)H15 s(100.00%) |
0.001920001 |
- |
0.668946499 Hartree |
|
|
140 |
RY(1)H16 s(100.00%) |
0.001624862 |
- |
0.667282609 Hartree |
|
|
141 |
RY(1)H17 s(100.00%) |
0.001624862 |
- |
0.667282609 Hartree |
|
|
142 |
RY(1)H18 s(100.00%) |
0.000758297 |
- |
0.653210618 Hartree |
|
|
143 |
RY(1)H19 s(100.00%) |
0.001026804 |
- |
0.665902864 Hartree |
|
|
144 |
RY(1)H20 s(100.00%) |
0.001026804 |
- |
0.665902864 Hartree |
|
|