Various Quantum Chemical Descriptors Calculated at DFT-B3LYP/6-31G(D,P) Basis Set (Table

Various Quantum chemical descriptors calculated at DFT-B3LYP/6-31G(d,p) basis set (Table S1 – Table S14)

Table S1

NO / / / s / / / / / / /
1 / -84.682 / 42.890 / 0.012 / 83.598 / 117.600 / 21.127 / 19.775 / 46.194 / 6.947 / 4.368
2 / -88.761 / 43.706 / 0.011 / 90.131 / 112.098 / 25.993 / 28.526 / 42.980 / 17.783 / 4.629
3 / -83.835 / 42.357 / 0.012 / 82.966 / 105.616 / 22.385 / 16.946 / 46.203 / 5.619 / 4.560
4 / -87.036 / 46.624 / 0.011 / 81.237 / 0.000 / 0.000 / 0.000 / 0.000 / 0.000 / 0.000
5 / -81.796 / 41.949 / 0.012 / 79.746 / 103.372 / 20.630 / 7.788 / 84.487 / 0.081 / 20.603
6 / -81.545 / 42.514 / 0.012 / 78.205 / 107.770 / 20.241 / 8.796 / 83.656 / 0.037 / 20.034
7 / -89.451 / 44.208 / 0.011 / 90.499 / 133.473 / 16.051 / 15.227 / 68.338 / 6.211 / 5.795
8 / -82.863 / 41.510 / 0.012 / 82.706 / 101.215 / 22.021 / 13.160 / 47.511 / 2.433 / 4.755
9 / -86.879 / 42.200 / 0.012 / 89.430 / 106.984 / 24.207 / 16.719 / 44.175 / 4.456 / 4.763
10 / -84.086 / 41.855 / 0.012 / 84.464 / 103.002 / 22.712 / 14.412 / 46.905 / 3.276 / 4.792
11 / -81.796 / 46.593 / 0.011 / 71.799 / 105.351 / 32.955 / 10.910 / 50.800 / 1.797 / 10.901
12 / -87.538 / 44.741 / 0.011 / 85.635 / 0.000 / 0.000 / 0.000 / 0.000 / 0.000 / 0.000
13 / -86.000 / 43.267 / 0.012 / 85.470 / 0.000 / 0.000 / 0.000 / 0.000 / 0.000 / 0.000
14 / -85.906 / 41.478 / 0.012 / 88.960 / 119.049 / 17.248 / 13.390 / 50.972 / 2.027 / 3.263
15 / -94.503 / 51.832 / 0.010 / 86.151 / 164.060 / 44.046 / 16.598 / 34.437 / 28.805 / 7.931
16 / -92.464 / 45.714 / 0.011 / 93.511 / 50.804 / 48.329 / 67.485 / 22.495 / 121.736 / 2.053
17 / -93.060 / 52.272 / 0.010 / 82.838 / 174.377 / 52.080 / 12.512 / 35.879 / 14.427 / 16.392
18 / -91.585 / 46.781 / 0.011 / 89.650 / 58.320 / 55.864 / 56.314 / 21.496 / 56.113 / 6.141
19 / -92.024 / 51.926 / 0.010 / 81.543 / 159.234 / 50.857 / 26.503 / 36.412 / 0.245 / 14.997
20 / -88.322 / 47.471 / 0.011 / 82.163 / 82.210 / 48.328 / 47.016 / 23.747 / 37.250 / 5.874
21 / -84.839 / 45.745 / 0.011 / 78.671 / 55.199 / 50.559 / 56.203 / 22.522 / 46.751 / 6.148
22 / -88.855 / 47.565 / 0.011 / 82.994 / 73.054 / 43.144 / 53.259 / 25.780 / 60.940 / 3.759
23 / -88.008 / 47.220 / 0.011 / 82.014 / 77.372 / 43.899 / 44.500 / 25.963 / 47.374 / 3.774
24 / -90.895 / 55.315 / 0.009 / 74.680 / 19.200 / 9.828 / 29.487 / 66.843 / 108.397 / 1.857
25 / -85.843 / 52.962 / 0.009 / 69.570 / 5.290 / 8.851 / 49.397 / 50.757 / 107.293 / 3.200
26 / -76.870 / 55.786 / 0.009 / 52.962 / 0.000 / 0.000 / 0.000 / 0.000 / 0.000 / 0.000
27 / -82.549 / 51.111 / 0.010 / 66.662 / 17.372 / 8.804 / 0.639 / 52.915 / 0.234 / 3.330
28 / -82.894 / 46.561 / 0.011 / 73.789 / 18.923 / 12.636 / 0.275 / 94.327 / 0.349 / 1.945
29 / -85.184 / 46.342 / 0.011 / 78.292 / 20.267 / 11.912 / 0.452 / 63.593 / 0.185 / 2.673

Table S2

NO / / / / / / / / / /
1 / 14.003 / 36.163 / 48.869 / 6.670 / 0.686 / 14.661 / 47.988 / 15.938 / 20.279 / 42.312
2 / 15.412 / 33.345 / 81.651 / 5.961 / 0.286 / 13.932 / 20.820 / 24.239 / 20.607 / 42.156
3 / 12.400 / 36.017 / 41.207 / 6.615 / 0.766 / 14.764 / 45.564 / 18.265 / 2.151 / 44.281
4 / 5.690 / 19.520 / 225.322 / 15.911 / 14.144 / 15.318 / 20.999 / 66.353 / 15.344 / 85.864
5 / 8.348 / 45.169 / 6.634 / 31.869 / 3.480 / 6.748 / 62.021 / 16.455 / 13.832 / 38.578
6 / 8.804 / 44.919 / 8.897 / 31.560 / 3.216 / 6.651 / 54.885 / 16.205 / 2.383 / 38.861
7 / 7.087 / 59.200 / 11.599 / 40.508 / 0.921 / 12.178 / 32.539 / 19.295 / 27.558 / 35.774
8 / 11.109 / 36.871 / 27.979 / 6.907 / 1.420 / 15.009 / 58.614 / 17.712 / 13.444 / 46.118
9 / 12.662 / 34.080 / 39.687 / 6.135 / 0.752 / 14.247 / 51.348 / 20.589 / 34.132 / 46.216
10 / 11.579 / 36.314 / 32.304 / 6.779 / 1.130 / 14.825 / 53.890 / 18.473 / 11.906 / 43.725
11 / 6.599 / 25.884 / 20.109 / 19.809 / 0.373 / 3.513 / 48.202 / 29.111 / 25.515 / 44.176
12 / 0.000 / 0.000 / 0.000 / 0.000 / 0.000 / 0.000 / 28.390 / 36.687 / 2.405 / 104.121
13 / 0.000 / 0.000 / 0.000 / 0.000 / 0.000 / 0.000 / 34.706 / 29.072 / 11.881 / 108.522
14 / 11.549 / 42.373 / 27.101 / 6.676 / 2.477 / 17.173 / 95.032 / 3.775 / 34.338 / 31.875
15 / 0.117 / 22.082 / 23.592 / 26.300 / 13.563 / 1.943 / 27.083 / 41.363 / 11.889 / 42.934
16 / 3.164 / 19.097 / 154.456 / 9.732 / 30.392 / 5.556 / 1.334 / 45.498 / 1.296 / 51.519
17 / 0.993 / 13.203 / 23.762 / 19.289 / 5.857 / 0.663 / 35.181 / 43.546 / 16.007 / 42.946
18 / 15.077 / 12.048 / 181.774 / 5.563 / 13.840 / 3.200 / 3.469 / 47.401 / 3.177 / 50.925
19 / 18.827 / 14.014 / 63.416 / 20.212 / 0.899 / 0.698 / 34.706 / 43.758 / 17.577 / 42.846
20 / 16.255 / 13.491 / 148.386 / 6.086 / 7.384 / 3.395 / 18.205 / 33.264 / 5.919 / 47.876
21 / 22.130 / 13.434 / 166.055 / 7.484 / 17.944 / 3.563 / 5.820 / 36.980 / 2.733 / 50.937
22 / 9.290 / 17.257 / 146.553 / 7.772 / 13.346 / 4.167 / 14.288 / 31.538 / 4.440 / 45.075
23 / 8.885 / 17.463 / 120.736 / 7.736 / 9.449 / 4.327 / 20.739 / 34.485 / 0.405 / 51.025
24 / 8.892 / 87.954 / 61.940 / 24.855 / 69.364 / 40.333 / 5.788 / 21.693 / 4.277 / 3.662
25 / 3.184 / 74.048 / 165.180 / 5.460 / 41.056 / 60.901 / 4.326 / 17.351 / 1.729 / 5.586
26 / 0.000 / 0.000 / 0.000 / 0.000 / 26.996 / 118.682 / 73.824 / 45.942 / 22.734 / 12.196
27 / 0.416 / 77.200 / 0.427 / 5.569 / 0.416 / 63.099 / 55.122 / 18.886 / 17.855 / 5.138
28 / 0.363 / 88.567 / 0.420 / 14.089 / 0.272 / 43.513 / 67.407 / 22.778 / 15.660 / 4.434
29 / 0.349 / 86.116 / 0.469 / 2.869 / 0.368 / 67.493 / 66.215 / 18.620 / 17.419 / 4.284

Table S3

NO / / / / / / / / / /
1 / 21.036 / 0.149 / 45.992 / 48.514 / 16.368 / 1.031 / 1.690 / 4.461 / 3.291 / 1.634
2 / 5.122 / 1.760 / 35.914 / 55.689 / 2.146 / 5.381 / 0.177 / 6.630 / -2.622 / 7.962
3 / 32.401 / 0.237 / 71.533 / 50.144 / 6.975 / 2.231 / 0.226 / 9.448 / -2.192 / 8.228
4 / 4.979 / 7.413 / 25.062 / 115.410 / 3.353 / 14.331 / 5.727 / 1.646 / 3.177 / 1.372
5 / 32.593 / 0.372 / 106.410 / 41.818 / 22.696 / 1.012 / 1.728 / 4.367 / 3.525 / 1.144
6 / 38.570 / 0.226 / 84.638 / 44.099 / 8.161 / 1.929 / 1.199 / 4.809 / 3.438 / 1.220
7 / 7.520 / 1.239 / 50.654 / 45.960 / 3.530 / 4.366 / 1.129 / 5.883 / 4.163 / 1.451
8 / 31.230 / 0.282 / 99.004 / 48.654 / 20.602 / 1.408 / 1.255 / 4.587 / -2.184 / 6.810
9 / 20.578 / 0.457 / 71.490 / 51.331 / 24.214 / 1.505 / 1.889 / 4.527 / 3.310 / 1.555
10 / 28.924 / 0.389 / 93.370 / 47.323 / 19.797 / 1.172 / 0.754 / 5.278 / -2.175 / 6.986
11 / 18.459 / 3.042 / 88.349 / 44.723 / 18.992 / 3.572 / 6.105 / 0.413 / 6.575 / -2.038
12 / 71.898 / 1.255 / 112.766 / 113.852 / 8.289 / 8.612 / 9.958 / -2.321 / 4.105 / 0.459
13 / 107.107 / 2.847 / 122.381 / 112.924 / 7.795 / 9.902 / 3.970 / 2.786 / 2.837 / 1.316
14 / 1.915 / 1.385 / 42.174 / 41.552 / 54.309 / 0.840 / 0.499 / 5.574 / -2.136 / 7.311
15 / 11.361 / 5.792 / 33.733 / 67.664 / 0.897 / 5.131 / 5.164 / 5.042 / 3.664 / 1.261
16 / 1.311 / 5.981 / 2.645 / 78.334 / 0.052 / 5.811 / 4.114 / 3.447 / -1.909 / 7.528
17 / 13.207 / 6.679 / 43.531 / 70.145 / 1.602 / 5.102 / 5.277 / -0.599 / 3.134 / 0.277
18 / 1.976 / 6.768 / 6.238 / 79.904 / 0.043 / 5.773 / 4.234 / 3.292 / -3.005 / 7.846
19 / 11.931 / 6.701 / 44.065 / 70.086 / 1.956 / 5.174 / 5.003 / 2.715 / 2.259 / 2.594
20 / 10.700 / 1.625 / 16.182 / 66.962 / 4.350 / 0.668 / 3.919 / 2.692 / -2.663 / 6.919
21 / 4.381 / 1.665 / 6.103 / 70.580 / 1.046 / 1.020 / 2.161 / 3.480 / 3.331 / 0.818
22 / 7.601 / 1.495 / 11.345 / 61.039 / 3.697 / 1.909 / 1.483 / 4.484 / 2.716 / 1.820
23 / 19.856 / 1.535 / 31.170 / 59.092 / 2.265 / 3.599 / 3.646 / 1.651 / -3.993 / 8.314
24 / 1.964 / 0.992 / 3.525 / 1.161 / 0.514 / 1.536 / -8.675 / 5.581 / 4.552 / 3.662
25 / 0.906 / 1.767 / 0.665 / 1.696 / 0.803 / 2.017 / -3.760 / 0.743 / 3.385 / 1.246
26 / 30.140 / 3.775 / 54.406 / 3.867 / 35.955 / 4.934 / -1.365 / -0.648 / 2.878 / 0.990
27 / 86.391 / 1.483 / 87.547 / 1.860 / 4.299 / 1.828 / -7.741 / 4.978 / -0.768 / 5.092
28 / 102.176 / 1.543 / 109.622 / 0.991 / 3.113 / 0.891 / -17.384 / 15.921 / 4.632 / 0.243
29 / 102.650 / 1.560 / 108.616 / 1.056 / 3.190 / 0.898 / -19.366 / 17.974 / -0.337 / 5.769

Table S4

1 / 1.392 / 2.120 / 2.266 / 1.237 / 1.775 / 3.226 / 2.473 / 1.703 / 0.415 / 1.730
2 / 4.223 / 0.044 / 2.754 / 0.971 / 1.442 / 4.884 / 3.379 / 1.409 / -0.344 / 1.136
3 / 3.877 / -0.700 / 2.644 / 1.205 / 1.332 / 2.623 / 3.496 / 0.782 / 0.225 / 3.521
4 / 0.411 / 3.874 / 3.187 / 0.481 / 1.150 / 4.945 / 1.662 / 1.447 / 0.157 / 0.481
5 / 2.354 / -0.185 / 3.141 / 0.648 / 1.621 / 2.277 / 3.167 / 1.700 / -0.360 / 3.505
6 / 2.319 / -0.165 / 3.077 / 0.698 / 1.600 / 2.325 / 3.106 / 1.279 / 0.183 / 2.905
7 / 0.794 / 0.817 / 3.690 / -0.125 / 0.413 / 3.708 / 3.050 / 2.195 / -0.303 / 1.296
8 / 3.873 / -0.675 / 2.616 / 0.734 / 1.306 / 3.079 / 2.975 / 1.969 / -0.046 / 3.128
9 / 1.497 / 2.008 / 2.321 / 1.197 / 1.819 / 2.982 / 3.389 / 2.936 / 1.224 / 2.363
10 / 3.922 / -0.557 / 2.729 / 0.734 / 1.354 / 3.345 / 3.544 / 1.443 / -0.332 / 3.540
11 / -0.884 / 3.172 / 2.616 / 0.498 / 1.166 / 2.584 / 1.957 / 1.802 / 1.447 / 1.370
12 / -0.485 / 4.252 / 3.334 / 0.541 / 1.209 / 4.117 / 1.922 / 2.012 / 1.308 / 1.751
13 / 1.476 / 1.725 / 1.971 / 0.916 / 1.777 / 2.766 / 2.377 / 1.717 / 1.118 / 2.319
14 / 4.133 / -0.663 / 2.839 / 1.026 / 1.473 / 3.104 / 2.084 / 2.806 / 1.333 / 1.401
15 / 0.768 / 1.751 / 2.917 / -0.678 / 0.268 / 4.091 / 3.451 / 0.902 / -0.133 / 1.487
16 / 1.740 / 4.089 / 2.721 / -1.289 / 0.013 / 7.177 / 4.003 / 0.340 / -0.195 / 1.280
17 / 2.380 / 0.618 / 2.765 / 0.551 / 1.328 / 2.918 / 3.354 / 0.430 / -0.093 / 0.712
18 / 4.093 / 1.017 / 2.350 / 0.611 / 1.307 / 7.106 / 3.926 / 0.480 / -0.175 / 1.222
19 / 1.622 / 1.399 / 3.290 / 0.586 / 1.045 / 4.763 / 3.225 / 1.132 / -0.097 / 1.129
20 / 3.759 / 0.209 / 2.266 / 0.566 / 1.256 / 5.129 / 3.275 / 0.684 / 0.605 / 1.726
21 / 0.312 / 3.567 / 6.453 / -2.559 / -16.117 / 21.553 / 4.848 / -0.804 / 0.806 / 0.963
22 / 1.762 / 3.367 / 2.238 / 1.303 / 1.798 / 4.686 / 2.717 / 0.747 / 0.742 / 1.356
23 / 2.044 / 2.868 / 4.803 / -1.360 / 0.010 / 6.041 / 3.805 / 0.501 / 0.415 / 2.630
24 / -0.376 / 1.299 / 5.062 / 5.210 / -0.686 / 5.827 / 0.731 / 1.360 / -0.021 / 1.329
25 / 1.179 / 3.318 / 3.588 / 0.687 / 0.962 / 3.946 / 1.538 / 0.326 / 0.338 / 1.914
26 / 0.913 / 1.284 / 3.259 / 0.553 / 0.651 / 0.953 / 0.912 / 0.721 / 0.541 / 0.989
27 / 2.950 / 0.839 / 4.099 / -0.036 / 0.276 / 3.682 / 0.500 / 1.885 / 0.117 / 2.469
28 / 1.378 / 1.054 / 5.345 / 0.062 / 0.754 / 2.055 / 0.115 / 2.193 / 0.231 / 3.034
29 / 3.467 / 0.847 / 4.862 / 0.163 / 0.626 / 3.551 / 0.180 / 2.103 / 0.204 / 3.061

Table S5

NO / / / / / / / / / /
1 / 3.592 / 2.347 / 0.617 / 1.670 / -1.712 / -4.519 / -3.334 / -1.655 / -2.295 / -1.253
2 / 5.095 / 0.706 / -2.360 / 3.310 / -0.174 / -6.529 / 2.582 / -7.841 / -2.712 / -0.956
3 / 7.232 / -2.208 / -2.058 / 4.091 / -0.229 / -9.547 / 2.215 / -8.314 / -2.671 / -1.218
4 / 2.798 / 1.658 / 0.001 / 0.687 / -6.136 / -1.764 / -3.404 / -1.469 / -3.415 / -0.515
5 / 6.806 / 1.121 / -1.289 / 5.015 / -1.772 / -4.479 / -3.616 / -1.174 / -3.222 / -0.665
6 / 6.628 / 0.760 / -1.988 / 3.941 / -1.251 / -5.014 / -3.585 / -1.273 / -3.208 / -0.728
7 / 4.723 / 1.376 / -2.371 / 3.581 / -1.116 / -5.815 / -4.114 / -1.435 / -3.647 / 0.123
8 / 6.393 / 1.705 / 0.854 / 3.355 / -1.258 / -4.596 / 2.188 / -6.823 / -2.621 / -0.736
9 / 4.612 / 3.790 / 1.675 / 2.641 / -1.835 / -4.398 / -3.215 / -1.511 / -2.255 / -1.163
10 / 7.390 / 0.701 / -1.296 / 5.078 / -0.750 / -5.254 / 2.166 / -6.955 / -2.717 / -0.730
11 / 3.835 / 3.781 / 1.501 / 1.536 / -6.955 / -0.471 / -7.491 / 2.322 / -2.980 / -0.568
12 / 3.826 / 3.284 / -0.217 / 1.905 / -10.180 / 2.372 / -4.196 / -0.469 / -3.408 / -0.553
13 / 4.600 / 3.171 / -1.188 / 3.721 / -3.994 / -2.804 / -2.854 / -1.324 / -1.983 / -0.922
14 / 4.924 / 0.354 / -1.104 / 4.936 / -0.482 / -5.383 / 2.062 / -7.060 / -2.742 / -0.991
15 / 4.971 / 1.154 / -1.326 / 2.322 / -5.664 / -5.531 / -4.019 / -1.384 / -3.200 / 0.744
16 / 5.497 / 0.418 / -1.462 / 2.405 / -4.068 / -3.408 / 1.887 / -7.444 / -2.691 / 1.274
17 / 4.861 / -0.015 / -1.357 / 2.033 / -5.929 / 0.673 / -3.520 / -0.311 / -3.106 / -0.619
18 / 5.352 / 0.502 / -1.419 / 2.304 / -4.325 / -3.363 / 3.070 / -8.016 / -2.401 / -0.624
19 / 4.730 / 1.063 / -1.318 / 2.187 / -5.647 / -3.064 / -2.549 / -2.928 / -3.713 / -0.661
20 / 5.598 / 0.480 / -0.085 / 2.242 / -4.213 / -2.894 / 2.862 / -7.438 / -2.436 / -0.609
21 / 3.791 / 1.641 / 0.760 / 0.972 / -2.330 / -3.753 / -3.592 / -0.883 / -6.959 / 2.759
22 / 3.396 / 2.300 / 1.073 / 0.982 / -1.588 / -4.800 / -2.908 / -1.948 / -2.396 / -1.395
23 / 7.381 / -0.123 / -0.824 / 2.645 / -3.912 / -1.772 / 4.285 / -8.921 / -5.153 / 1.459
24 / 1.883 / -0.081 / -0.497 / 2.073 / 10.559 / -6.792 / -5.541 / -4.457 / -6.161 / -6.341
25 / 1.365 / 1.235 / 0.685 / 2.411 / 4.640 / -0.917 / -4.177 / -1.538 / -4.427 / -0.848
26 / 0.747 / 1.048 / 0.970 / 1.057 / 1.981 / 0.940 / -4.178 / -1.437 / -4.730 / -0.803
27 / 4.225 / 0.467 / -0.549 / 2.588 / 9.586 / -6.164 / 0.952 / -6.306 / -5.076 / 0.045
28 / 3.860 / 1.320 / -1.492 / 3.314 / 19.529 / -17.886 / -5.203 / -0.273 / -6.004 / -0.070
29 / 4.127 / 1.077 / -1.616 / 3.501 / 21.071 / -19.556 / 0.367 / -6.277 / -5.290 / -0.177

Table S6

NO / / / / / / / / / /
1 / -1.798 / -3.267 / -2.505 / -1.725 / -0.420 / -1.752 / -3.638 / -2.378 / -0.625 / -1.692
2 / -1.420 / -4.810 / -3.327 / -1.388 / 0.339 / -1.118 / -5.017 / -0.695 / 2.324 / -3.259
3 / -1.346 / -2.650 / -3.532 / -0.790 / -0.227 / -3.558 / -7.308 / 2.232 / 2.079 / -4.133
4 / -1.232 / -5.298 / -1.780 / -1.551 / -0.168 / -0.516 / -2.998 / -1.777 / -0.001 / -0.736
5 / -1.663 / -2.336 / -3.248 / -1.744 / 0.370 / -3.596 / -6.981 / -1.150 / 1.323 / -5.143
6 / -1.668 / -2.424 / -3.238 / -1.333 / -0.191 / -3.029 / -6.911 / -0.792 / 2.073 / -4.109
7 / -0.409 / -3.665 / -3.015 / -2.169 / 0.300 / -1.281 / -4.668 / -1.360 / 2.344 / -3.540
8 / -1.309 / -3.084 / -2.981 / -1.973 / 0.046 / -3.134 / -6.405 / -1.708 / -0.856 / -3.362
9 / -1.767 / -2.897 / -3.293 / -2.852 / -1.189 / -2.296 / -4.480 / -3.682 / -1.627 / -2.566
10 / -1.348 / -3.330 / -3.528 / -1.436 / 0.330 / -3.524 / -7.357 / -0.697 / 1.290 / -5.055
11 / -1.329 / -2.944 / -2.229 / -2.053 / -1.649 / -1.561 / -4.369 / -4.308 / -1.710 / -1.750
12 / -1.236 / -4.208 / -1.965 / -2.057 / -1.337 / -1.790 / -3.911 / -3.357 / 0.221 / -1.947
13 / -1.788 / -2.783 / -2.392 / -1.728 / -1.125 / -2.333 / -4.628 / -3.191 / 1.196 / -3.744
14 / -1.422 / -2.997 / -2.012 / -2.710 / -1.287 / -1.353 / -4.755 / -0.342 / 1.066 / -4.767
15 / -0.294 / -4.487 / -3.786 / -0.989 / 0.145 / -1.631 / -5.453 / -1.266 / 1.454 / -2.547
16 / -0.013 / -7.097 / -3.958 / -0.336 / 0.192 / -1.266 / -5.436 / -0.413 / 1.446 / -2.378
17 / -1.492 / -3.278 / -3.768 / -0.483 / 0.104 / -0.800 / -5.460 / 0.017 / 1.525 / -2.283
18 / -1.335 / -7.259 / -4.011 / -0.491 / 0.178 / -1.248 / -5.468 / -0.513 / 1.450 / -2.354
19 / -1.179 / -5.376 / -3.640 / -1.277 / 0.110 / -1.274 / -5.338 / -1.200 / 1.488 / -2.469
20 / -1.351 / -5.513 / -3.521 / -0.736 / -0.651 / -1.856 / -6.018 / -0.517 / 0.091 / -2.410
21 / 17.381 / -23.243 / -5.228 / 0.868 / -0.869 / -1.038 / -4.088 / -1.769 / -0.820 / -1.049
22 / -1.925 / -5.017 / -2.908 / -0.800 / -0.794 / -1.452 / -3.635 / -2.462 / -1.148 / -1.052
23 / -0.010 / -6.482 / -4.083 / -0.537 / -0.446 / -2.822 / -7.921 / 0.132 / 0.885 / -2.838
24 / 0.836 / -7.092 / -0.889 / -1.655 / 0.026 / -1.617 / -2.292 / 0.099 / 0.605 / -2.523
25 / -1.187 / -4.869 / -1.898 / -0.402 / -0.418 / -2.362 / -1.685 / -1.523 / -0.845 / -2.975
26 / -0.945 / -1.383 / -1.323 / -1.047 / -0.785 / -1.436 / -1.085 / -1.521 / -1.408 / -1.534
27 / -0.341 / -4.559 / -0.619 / -2.334 / -0.145 / -3.057 / -5.232 / -0.578 / 0.679 / -3.204
28 / -0.847 / -2.308 / -0.129 / -2.463 / -0.260 / -3.408 / -4.336 / -1.482 / 1.676 / -3.723
29 / -0.681 / -3.864 / -0.196 / -2.288 / -0.222 / -3.330 / -4.491 / -1.172 / 1.758 / -3.809

Table S7

NO / / / / / / / / / /
1 / 0.867 / 2.289 / 1.689 / 0.838 / 1.162 / 0.635 / 0.911 / 1.655 / 1.269 / 0.874
2 / 0.086 / 3.215 / -1.271 / 3.861 / 1.336 / 0.471 / 0.699 / 2.368 / 1.638 / 0.683
3 / 0.116 / 4.824 / -1.119 / 4.201 / 1.350 / 0.615 / 0.680 / 1.339 / 1.785 / 0.399
4 / 3.287 / 0.945 / 1.823 / 0.787 / 1.829 / 0.276 / 0.660 / 2.838 / 0.954 / 0.831
5 / 0.909 / 2.297 / 1.854 / 0.602 / 1.652 / 0.341 / 0.853 / 1.198 / 1.666 / 0.894
6 / 0.652 / 2.614 / 1.869 / 0.663 / 1.673 / 0.379 / 0.870 / 1.264 / 1.688 / 0.695
7 / 0.552 / 2.874 / 2.033 / 0.709 / 1.802 / -0.061 / 0.202 / 1.812 / 1.490 / 1.072
8 / 0.630 / 2.302 / -1.096 / 3.418 / 1.313 / 0.368 / 0.656 / 1.545 / 1.493 / 0.988
9 / 0.891 / 2.136 / 1.562 / 0.734 / 1.095 / 0.565 / 0.858 / 1.407 / 1.599 / 1.386
10 / 0.373 / 2.615 / -1.078 / 3.462 / 1.352 / 0.364 / 0.671 / 1.658 / 1.756 / 0.715
11 / 3.962 / 0.268 / 4.267 / -1.322 / 1.697 / 0.323 / 0.757 / 1.677 / 1.270 / 1.169
12 / 5.203 / -1.213 / 2.145 / 0.240 / 1.742 / 0.282 / 0.632 / 2.151 / 1.004 / 1.051
13 / 2.009 / 1.411 / 1.436 / 0.666 / 0.998 / 0.464 / 0.900 / 1.400 / 1.203 / 0.869
14 / 0.233 / 2.599 / -0.996 / 3.409 / 1.324 / 0.479 / 0.687 / 1.447 / 0.972 / 1.308
15 / 3.107 / 3.034 / 2.204 / 0.759 / 1.755 / -0.408 / 0.161 / 2.461 / 2.076 / 0.543
16 / 2.011 / 1.685 / -0.933 / 3.680 / 1.330 / -0.630 / 0.007 / 3.509 / 1.957 / 0.166
17 / 3.330 / -0.378 / 1.977 / 0.175 / 1.745 / 0.348 / 0.838 / 1.841 / 2.116 / 0.271
18 / 2.209 / 1.718 / -1.568 / 4.094 / 1.226 / 0.319 / 0.682 / 3.708 / 2.049 / 0.251
19 / 3.186 / 1.729 / 1.438 / 1.652 / 2.095 / 0.373 / 0.665 / 3.033 / 2.054 / 0.721
20 / 2.265 / 1.556 / -1.538 / 3.998 / 1.309 / 0.327 / 0.726 / 2.963 / 1.892 / 0.395
21 / 1.256 / 2.024 / 1.937 / 0.476 / 3.752 / -1.488 / -9.372 / 12.533 / 2.819 / -0.468
22 / 0.850 / 2.570 / 1.557 / 1.043 / 1.283 / 0.747 / 1.030 / 2.685 / 1.557 / 0.428
23 / 2.099 / 0.951 / -2.299 / 4.787 / 2.765 / -0.783 / 0.006 / 3.478 / 2.191 / 0.288
24 / -6.426 / 4.133 / 3.372 / 2.712 / 3.749 / 3.859 / -0.508 / 4.316 / 0.541 / 1.007
25 / -2.862 / 0.566 / 2.577 / 0.949 / 2.731 / 0.523 / 0.733 / 3.004 / 1.171 / 0.248
26 / -1.438 / -0.682 / 3.032 / 1.043 / 3.433 / 0.583 / 0.686 / 1.004 / 0.960 / 0.760
27 / -5.935 / 3.816 / -0.589 / 3.904 / 3.143 / -0.028 / 0.211 / 2.823 / 0.383 / 1.445
28 / -10.969 / 10.047 / 2.923 / 0.153 / 3.373 / 0.039 / 0.476 / 1.296 / 0.072 / 1.384
29 / -11.463 / 10.639 / -0.200 / 3.415 / 2.878 / 0.096 / 0.370 / 2.102 / 0.107 / 1.245

Table S8

NO / / / / / / / NICS1(A) / NICS2(A) / NICS1(B) / NICS2(B)
1 / 0.213 / 0.887 / 1.843 / 1.204 / 0.316 / 0.857 / nics1 / nics2 / nics3 / nics4
2 / -0.167 / 0.551 / 2.471 / 0.342 / -1.144 / 1.605 / -9.275 / -9.275 / -9.943 / -9.943
3 / 0.115 / 1.798 / 3.692 / -1.127 / -1.050 / 2.088 / -9.229 / -9.229 / -10.469 / -10.469
4 / 0.090 / 0.276 / 1.606 / 0.952 / 0.001 / 0.394 / -9.269 / -9.269 / -10.002 / -10.002
5 / -0.190 / 1.844 / 3.580 / 0.590 / -0.678 / 2.638 / -9.829 / -9.586 / -10.177 / -11.092
6 / 0.099 / 1.579 / 3.603 / 0.413 / -1.081 / 2.142 / -10.385 / -10.385 / -9.873 / -9.873
7 / -0.148 / 0.633 / 2.307 / 0.672 / -1.158 / 1.749 / -10.383 / -10.383 / -10.002 / -10.002
8 / -0.023 / 1.570 / 3.209 / 0.856 / 0.429 / 1.684 / -11.020 / -11.020 / -10.427 / -10.427
9 / 0.578 / 1.115 / 2.176 / 1.789 / 0.791 / 1.246 / -9.267 / -9.266 / -10.041 / -10.041
10 / -0.164 / 1.754 / 3.662 / 0.347 / -0.642 / 2.516 / -9.252 / -9.251 / -10.262 / -10.233
11 / 0.939 / 0.889 / 2.488 / 2.454 / 0.974 / 0.997 / -9.279 / -9.279 / -9.883 / -9.883
12 / 0.684 / 0.915 / 1.999 / 1.716 / -0.113 / 0.995 / -10.484 / -10.448 / -10.508 / -10.156
13 / 0.566 / 1.174 / 2.328 / 1.605 / -0.602 / 1.884 / -9.776 / -9.616 / -10.265 / -9.926
14 / 0.621 / 0.653 / 2.296 / 0.165 / -0.515 / 2.302 / -9.445 / -9.386 / -10.046 / -9.498
15 / -0.080 / 0.894 / 2.991 / 0.694 / -0.797 / 1.397 / -9.339 / -9.339 / -9.034 / -9.034
16 / -0.095 / 0.626 / 2.688 / 0.204 / -0.715 / 1.176 / -11.200 / -11.200 / -10.496 / -10.496
17 / -0.059 / 0.449 / 3.067 / -0.010 / -0.856 / 1.283 / -10.147 / -10.147 / -10.504 / -10.504
18 / -0.091 / 0.638 / 2.793 / 0.262 / -0.740 / 1.202 / -10.549 / -10.549 / -10.514 / -10.514
19 / -0.062 / 0.719 / 3.012 / 0.677 / -0.840 / 1.393 / -9.343 / -9.343 / -10.524 / -10.524
20 / 0.350 / 0.997 / 3.235 / 0.278 / -0.049 / 1.295 / -10.787 / -10.787 / -10.517 / -10.517
21 / 0.468 / 0.560 / 2.205 / 0.954 / 0.442 / 0.565 / -9.358 / -9.358 / -9.955 / -9.955
22 / 0.425 / 0.777 / 1.946 / 1.318 / 0.615 / 0.563 / -9.468 / -9.421 / -9.989 / -9.932
23 / 0.239 / 1.514 / 4.250 / -0.071 / -0.475 / 1.523 / -9.871 / -9.602 / -9.924 / -10.091
24 / -0.016 / 0.984 / 1.395 / -0.060 / -0.368 / 1.536 / -9.877 / -9.621 / -9.984 / -10.165
25 / 0.258 / 1.457 / 1.039 / 0.940 / 0.521 / 1.835 / -10.052 / -10.028 / -11.239 / -11.150
26 / 0.569 / 1.042 / 0.787 / 1.104 / 1.022 / 1.113 / -7.861 / -7.772 / -10.751 / -10.749
27 / 0.090 / 1.893 / 3.240 / 0.358 / -0.421 / 1.984 / -8.713 / -8.816 / -10.820 / -10.729
28 / 0.146 / 1.914 / 2.436 / 0.833 / -0.941 / 2.091 / -7.855 / -7.767 / -10.783 / -10.775
29 / 0.121 / 1.812 / 2.443 / 0.637 / -0.957 / 2.072 / -9.109 / -9.063 / -10.693 / -10.521

Table S9

NO / / / / / / / / / /
1 / -16.900 / -12.607 / -1.865 / -2.872 / 8.559 / 6.385 / 0.945 / 1.455 / 0.002 / 0.002
2 / -27.718 / -4.627 / -3.718 / -1.304 / 13.648 / 2.278 / 1.831 / 0.642 / 0.004 / 0.001
3 / -25.990 / -1.503 / -4.402 / -1.094 / 13.131 / 0.760 / 2.224 / 0.553 / 0.004 / 0.000
4 / -20.433 / -9.730 / -0.383 / -3.510 / 10.946 / 5.212 / 0.205 / 1.880 / 0.003 / 0.001
5 / -18.272 / -7.157 / -4.563 / -1.023 / 9.371 / 3.670 / 2.340 / 0.525 / 0.003 / 0.001
6 / -18.337 / -7.587 / -4.111 / -1.013 / 9.560 / 3.955 / 2.143 / 0.528 / 0.003 / 0.001
7 / -20.346 / -12.127 / -3.569 / -2.026 / 10.055 / 5.993 / 1.764 / 1.001 / 0.003 / 0.002
8 / -24.831 / -2.111 / -5.441 / -0.178 / 12.439 / 1.058 / 2.726 / 0.089 / 0.004 / 0.000
9 / -16.575 / -11.318 / -3.017 / -4.075 / 8.051 / 5.498 / 1.466 / 1.979 / 0.002 / 0.002
10 / -26.001 / -1.895 / -4.802 / -0.615 / 12.942 / 0.943 / 2.390 / 0.306 / 0.004 / 0.000
11 / -16.134 / -8.603 / -2.472 / -2.821 / 9.190 / 4.901 / 1.408 / 1.607 / 0.002 / 0.001
12 / -24.444 / -4.156 / -0.492 / -4.122 / 12.494 / 2.124 / 0.251 / 2.107 / 0.003 / 0.001
13 / -19.098 / -7.977 / -2.345 / -2.413 / 9.608 / 4.013 / 1.180 / 1.214 / 0.003 / 0.001
14 / -27.348 / -1.452 / -3.784 / -2.850 / 13.205 / 0.701 / 1.827 / 1.376 / 0.004 / 0.000
15 / -16.387 / -16.664 / -8.243 / 2.428 / 8.988 / 9.140 / 4.521 / -1.332 / 0.002 / 0.002
16 / -23.073 / -7.641 / -8.049 / 3.319 / 11.407 / 3.778 / 3.979 / -1.641 / 0.003 / 0.001
17 / -16.139 / -13.218 / -8.095 / 4.197 / 9.065 / 7.424 / 4.547 / -2.358 / 0.002 / 0.001
18 / -23.153 / -7.022 / -7.940 / 2.969 / 11.826 / 3.587 / 4.056 / -1.517 / 0.003 / 0.001
19 / -15.477 / -11.927 / -7.884 / 2.043 / 8.733 / 6.730 / 4.449 / -1.153 / 0.002 / 0.001
20 / -22.260 / -5.640 / -7.463 / 2.603 / 11.964 / 3.031 / 4.011 / -1.399 / 0.003 / 0.001
21 / -13.601 / -13.001 / -5.473 / 0.941 / 7.333 / 7.010 / 2.951 / -0.507 / 0.002 / 0.002
22 / -15.140 / -11.735 / -2.281 / -2.134 / 8.104 / 6.282 / 1.221 / 1.142 / 0.002 / 0.001
23 / -23.671 / -1.841 / -8.090 / 3.035 / 12.701 / 0.988 / 4.341 / -1.629 / 0.003 / 0.000
24 / -16.520 / 2.103 / 0.717 / -2.296 / 10.054 / -1.280 / -0.436 / 1.397 / 0.002 / 0.000
25 / -11.283 / -3.047 / 3.051 / -5.512 / 6.961 / 1.880 / -1.883 / 3.401 / 0.001 / 0.000
26 / -7.931 / -2.486 / -0.498 / -1.789 / 5.756 / 1.804 / 0.361 / 1.298 / 0.001 / 0.000
27 / -21.391 / 8.491 / 0.933 / -3.671 / 13.244 / -5.257 / -0.578 / 2.273 / 0.003 / -0.001
28 / -12.198 / -1.870 / -0.433 / -2.618 / 6.852 / 1.050 / 0.243 / 1.471 / 0.002 / 0.000
29 / -19.912 / 4.227 / 0.241 / -3.022 / 10.832 / -2.300 / -0.131 / 1.644 / 0.003 / -0.001

Table S10

NO / / / / / / / q1 / q2 / q3 / Q4
1 / 0.000 / 0.000 / 16.683 / 12.446 / 1.842 / 2.835 / -0.5604 / 0.2779 / 0.2588 / 0.3992
2 / 0.000 / 0.000 / 28.146 / 4.698 / 3.775 / 1.324 / -0.5582 / 0.2745 / 0.2638 / 0.3995
3 / 0.001 / 0.000 / 25.720 / 1.488 / 4.357 / 1.083 / -0.5577 / 0.2762 / 0.2588 / 0.3988
4 / 0.000 / 0.000 / 19.071 / 9.082 / 0.357 / 3.276 / -0.5493 / 0.2475 / 0.2844 / 0.4516
5 / 0.001 / 0.000 / 17.814 / 6.978 / 4.449 / 0.997 / -0.5567 / 0.2689 / 0.2404 / 0.3832
6 / 0.001 / 0.000 / 17.586 / 7.276 / 3.943 / 0.971 / -0.5577 / 0.2703 / 0.2406 / 0.3834
7 / 0.000 / 0.000 / 20.584 / 12.269 / 3.611 / 2.050 / -0.5537 / 0.2705 / 0.2453 / 0.3865
8 / 0.001 / 0.000 / 24.784 / 2.107 / 5.431 / 0.178 / -0.5570 / 0.2753 / 0.2570 / 0.3979
9 / 0.000 / 0.001 / 17.061 / 11.651 / 3.106 / 4.194 / -0.5573 / 0.2796 / 0.2565 / 0.3985
10 / 0.001 / 0.000 / 26.118 / 1.904 / 4.823 / 0.618 / -0.5569 / 0.2746 / 0.2588 / 0.3981
11 / 0.000 / 0.000 / 14.162 / 7.552 / 2.170 / 2.477 / -0.5491 / 0.2579 / 0.2350 / 0.4103
12 / 0.000 / 0.001 / 23.913 / 4.066 / 0.481 / 4.032 / -0.5460 / 0.2510 / 0.2456 / 0.4428
13 / 0.000 / 0.000 / 18.980 / 7.927 / 2.330 / 2.398 / -0.5415 / 0.2738 / 0.2090 / 0.4537
14 / 0.001 / 0.000 / 28.320 / 1.504 / 3.918 / 2.952 / -0.6294 / 0.2976 / 0.2590 / 0.4013
15 / 0.001 / 0.000 / 14.938 / 15.191 / 7.515 / -2.214 / -0.5490 / 0.3268 / -0.1847 / 0.4106
16 / 0.001 / 0.000 / 23.335 / 7.728 / 8.140 / -3.357 / -0.5454 / 0.3290 / -0.1699 / 0.4354
17 / 0.001 / 0.000 / 14.367 / 11.766 / 7.205 / -3.736 / -0.5531 / 0.3266 / -0.1850 / 0.4093
18 / 0.001 / 0.000 / 22.664 / 6.873 / 7.773 / -2.907 / -0.5501 / 0.3282 / -0.1689 / 0.4340
19 / 0.001 / 0.000 / 13.714 / 10.568 / 6.986 / -1.811 / -0.5538 / 0.3273 / -0.1857 / 0.4096
20 / 0.001 / 0.000 / 20.708 / 5.247 / 6.943 / -2.421 / -0.5526 / 0.3313 / -0.1739 / 0.4346
21 / 0.001 / 0.000 / 12.612 / 12.055 / 5.075 / -0.873 / -0.5560 / 0.3314 / -0.1782 / 0.4313
22 / 0.000 / 0.000 / 14.141 / 10.961 / 2.130 / 1.993 / -0.5466 / 0.3198 / -0.1749 / 0.4354
23 / 0.001 / 0.000 / 22.059 / 1.716 / 7.539 / -2.829 / -0.5427 / 0.3155 / -0.1741 / 0.4349
24 / 0.000 / 0.000 / 13.573 / -1.728 / -0.589 / 1.886 / -0.5495 / 0.1007 / -0.2538 / 0.3836
25 / 0.000 / 0.001 / 9.144 / 2.470 / -2.473 / 4.467 / -0.5493 / 0.0919 / -0.2453 / 0.3983
26 / 0.000 / 0.000 / 5.464 / 1.713 / 0.343 / 1.232 / -0.5534 / 0.1007 / -0.2487 / 0.3812
27 / 0.000 / 0.000 / 17.274 / -6.857 / -0.753 / 2.965 / -0.5484 / 0.0933 / -0.2450 / 0.3983
28 / 0.000 / 0.000 / 10.858 / 1.665 / 0.385 / 2.331 / -0.5560 / 0.1059 / 0.1378 / 0.3361
29 / 0.000 / 0.000 / 18.301 / -3.885 / -0.221 / 2.777 / -0.5553 / 0.1021 / 0.1466 / 0.3537

Table S11

Q5 / Q6 / Q7 / Q8 / Q9 / Q11 / Q12 / Q13 / Q14 / Q15
1 / 0.0010 / 0.3162 / -0.1696 / 0.3490 / -0.1638 / 0.0492 / -0.1049 / -0.1081 / 0.3397 / -0.1460
2 / 0.0004 / 0.3179 / -0.1695 / 0.3498 / -0.1633 / 0.0548 / -0.0992 / -0.0929 / -0.0751 / -0.0986
3 / 0.0010 / 0.3163 / -0.1697 / 0.3489 / -0.1634 / 0.0487 / -0.1321 / 0.3138 / 0.3000 / -0.1400
4 / -0.0165 / 0.3019 / -0.1466 / 0.3407 / -0.1799 / 0.0523 / -0.0933 / -0.0942 / -0.0747 / -0.0992
5 / 0.0503 / -0.1152 / -0.1358 / 0.3386 / -0.1506 / 0.0458 / -0.1408 / 0.3182 / 0.2685 / 0.2966
6 / 0.0497 / -0.1151 / -0.1359 / 0.3383 / -0.1506 / 0.0508 / -0.1338 / 0.3133 / 0.2981 / -0.1401
7 / 0.0526 / -0.1085 / -0.0922 / -0.0842 / -0.1173 / 0.0564 / -0.1000 / -0.0928 / -0.0758 / -0.0985
8 / 0.0015 / 0.3161 / -0.1697 / 0.3489 / -0.1635 / 0.0424 / -0.1393 / 0.3216 / 0.2453 / 0.3396
9 / 0.0023 / 0.3162 / -0.1691 / 0.3494 / -0.1654 / 0.0347 / -0.1387 / 0.2905 / 0.2752 / 0.3389
10 / 0.0020 / 0.3160 / -0.1695 / 0.3491 / -0.1634 / 0.0439 / -0.1391 / 0.3189 / 0.2703 / 0.2969
11 / 0.0319 / 0.2799 / -0.1561 / 0.3639 / -0.1657 / 0.0493 / -0.1511 / 0.3200 / 0.2675 / 0.3311
12 / -0.0157 / 0.3011 / -0.1444 / 0.3468 / -0.1791 / 0.0506 / -0.1228 / 0.3124 / 0.3016 / -0.1404
13 / -0.0117 / 0.3151 / -0.1669 / 0.3489 / -0.1606 / 0.0353 / -0.1235 / 0.3101 / 0.3065 / -0.1368
14 / 0.0026 / 0.3150 / -0.1668 / 0.3493 / -0.1697 / 0.0437 / 0.2812 / -0.1259 / 0.3396 / -0.1503
15 / 0.0371 / -0.1125 / -0.0887 / -0.0859 / -0.1192 / 0.0434 / -0.0988 / -0.0901 / -0.0748 / -0.0967
16 / -0.0176 / 0.3125 / -0.1056 / -0.0900 / -0.1320 / 0.0428 / -0.0976 / -0.0901 / -0.0736 / -0.0967
17 / 0.0327 / -0.1187 / -0.1332 / 0.3364 / -0.1506 / 0.0431 / -0.0992 / -0.0902 / -0.0752 / -0.0967
18 / -0.0264 / 0.3172 / -0.1681 / 0.3473 / -0.1646 / 0.0424 / -0.0980 / -0.0902 / -0.0739 / -0.0968
19 / 0.0353 / -0.1269 / -0.1325 / 0.3608 / -0.1670 / 0.0427 / -0.0994 / -0.0903 / -0.0752 / -0.0968
20 / -0.0270 / 0.3163 / -0.1687 / 0.3467 / -0.1652 / 0.0365 / -0.1039 / -0.1056 / 0.3416 / -0.1430
21 / -0.0055 / 0.3099 / -0.1555 / 0.2966 / 0.0512 / 0.0378 / -0.1205 / -0.1115 / 0.3410 / -0.1440
22 / -0.0194 / 0.3041 / -0.1500 / 0.3304 / -0.1791 / 0.0408 / -0.1027 / -0.1056 / 0.3406 / -0.1422
23 / -0.0191 / 0.3039 / -0.1499 / 0.3302 / -0.1788 / 0.0414 / -0.1276 / 0.3164 / 0.3013 / -0.1364
24 / 0.0342 / -0.1089 / -0.0938 / -0.0806 / -0.1261 / 0.0830 / -0.1038 / -0.0894 / -0.0813 / -0.0877
25 / -0.0268 / 0.3179 / -0.1735 / 0.3507 / -0.1689 / 0.0922 / -0.1108 / -0.1031 / 0.3307 / -0.1342
26 / 0.0159 / 0.2875 / -0.1866 / 0.3395 / -0.1783 / 0.0841 / -0.1111 / -0.1359 / 0.3295 / -0.1037
27 / -0.0265 / 0.3176 / -0.1737 / 0.3507 / -0.1689 / 0.0861 / -0.1307 / 0.2926 / 0.3309 / -0.1364
28 / 0.0539 / -0.1108 / -0.1413 / 0.3433 / -0.1590 / 0.0658 / -0.1307 / 0.3116 / 0.2916 / -0.1338
29 / 0.0008 / 0.3190 / -0.1727 / 0.3539 / -0.1699 / 0.0728 / -0.1308 / 0.3125 / 0.2925 / -0.1332

Table S12

NO / Fukui fn on atom 1 / Fukui fn on atom 2 / Fukui fn on atom 3 / Fukui fn on atom 4 / Fukui fn on atom 5
f+ / f- / f+ / f- / f+ / f- / f+ / f- / f+ / f-
1 / 0.0232 / 0.0165 / 0.0707 / 0.0419 / 0.0202_1 / 0.0534_1 / 0.0819 / 0.0197 / -0.0090 / 0.0155
2 / 0.0388 / 0.0083 / 0.0785 / 0.0392 / 0.0020 / 0.0736 / 0.1149 / -0.0146 / 0.0692 / -0.0601
3 / 0.0377 / -0.0192 / 0.0743 / -0.0172 / 0.0027 / 0.1139 / 0.1170 / -0.0102 / 0.0662 / -0.0493
4 / 0.0166 / 0.0342 / 0.0783 / 0.0192 / 0.0705 / 0.0203 / 0.0595 / 0.0322 / -0.0092 / 0.0152
5 / 0.0336 / -0.0020 / 0.0625 / 0.0444 / 0.0217 / 0.0548 / 0.0735 / 0.0206 / 0.0090 / -0.0138
6 / 0.0326 / 0.0018 / 0.0688 / 0.0414 / 0.0153 / 0.0615 / 0.0769 / 0.0186 / 0.0091 / -0.0138
7 / 0.0348 / 0.0196 / 0.0673 / 0.0574 / 0.0125 / 0.0650 / 0.0778 / 0.0226 / 0.0087 / -0.0076
8 / 0.0388 / -0.0051 / 0.0546 / 0.0480 / 0.0152 / 0.0555 / 0.1123 / -0.0135 / 0.0657 / -0.0603
9 / 0.0227 / 0.0127 / 0.0664 / 0.0342 / 0.0211 / 0.0506 / 0.0781 / 0.0167 / -0.0086 / 0.0148
10 / 0.0387 / -0.0032 / 0.0689 / 0.0361 / 0.0089 / 0.0625 / 0.1141 / -0.0142 / 0.0664 / -0.0604
11 / 0.0352 / -0.0016 / 0.0545 / 0.0371 / 0.0850 / 0.0058 / 0.0258 / 0.0556 / -0.0269 / 0.0322
12 / 0.0227 / 0.0157 / 0.0560 / 0.0372 / 0.1163 / -0.0271 / 0.0806 / 0.0119 / -0.0137 / 0.0184
13 / 0.0212 / 0.0102 / 0.0740 / 0.0238 / 0.0464 / 0.0326 / 0.0805 / 0.0116 / -0.0081 / 0.0148
14 / 0.0288 / -0.0054 / 0.0890 / 0.0330 / 0.0056 / 0.0627 / 0.1188 / -0.0151 / 0.0622 / -0.0602
15 / 0.0297 / 0.0339 / 0.0179 / 0.0714 / 0.0599 / 0.0585 / 0.0163 / 0.0509 / 0.0274 / -0.0219
16 / 0.0323 / 0.0172 / 0.0301 / 0.0543 / 0.0440 / 0.0369 / 0.0474 / 0.0291 / 0.0847 / -0.0654
17 / 0.0273 / 0.0205 / 0.0208 / 0.0815 / 0.0637 / -0.0072 / 0.0126 / 0.0537 / 0.0294 / -0.0068
18 / 0.0316 / 0.0102 / 0.0331 / 0.0557 / 0.0472 / 0.0367 / 0.0420 / 0.0293 / 0.0938 / -0.0637
19 / 0.0278 / 0.0025 / 0.0196 / 0.0702 / 0.0614 / 0.0333 / 0.0147 / 0.0477 / 0.0269 / -0.0152
20 / 0.0330 / 0.0003 / 0.0291 / 0.0625 / 0.0477 / 0.0328 / 0.0435 / 0.0287 / 0.0928 / -0.0657
21 / 0.0659 / -0.0279 / 0.0394 / 0.0460 / 0.0275 / 0.0442 / 0.0621 / 0.0091 / -0.0246 / 0.0482
22 / 0.0246 / 0.0158 / 0.0719 / 0.0150 / 0.0179 / 0.0540 / 0.0627 / 0.0126 / -0.0064 / 0.0236
23 / 0.0284 / 0.0098 / 0.0414 / 0.0458 / 0.0445 / 0.0201 / 0.0465 / 0.0279 / 0.0931 / -0.0781
24 / 0.0112 / 0.0580 / 0.1347 / -0.1654 / -0.1162 / 0.0747 / 0.0737 / 0.0182 / 0.0287 / -0.0388
25 / 0.0171 / 0.0364 / 0.0306 / -0.0601 / -0.0540 / 0.0107 / 0.1017 / 0.0229 / -0.0164 / 0.0155
26 / 0.0195 / 0.0137 / -0.0104 / -0.0059 / -0.0258 / -0.0122 / 0.0850 / 0.0246 / -0.0045 / 0.0052
27 / 0.0090 / 0.0356 / 0.1393 / -0.1633 / -0.1161 / 0.0747 / 0.1129 / 0.0081 / 0.0760 / -0.0791
28 / 0.0103 / 0.0318 / 0.1426 / -0.1678 / -0.2356 / 0.2158 / 0.1956 / -0.0780 / -0.0116 / 0.0201
29 / 0.0125 / 0.0334 / 0.1477 / -0.1746 / -0.2474 / 0.2296 / 0.2421 / -0.1129 / 0.0333 / -0.0444

Table S13

NO / Fukui fn on atom 6 / Fukui fn on atom 7 / Fukui fn on atom 8 / Fukui fn on atom 9 / Fukui fn on atom 11
f+ / f- / f+ / f- / f+ / f- / f+ / f- / f+ / f-
1 / 0.0394 / 0.0195 / 0.0166 / 0.0254 / 0.0271 / 0.0148 / 0.0212 / 0.0386 / -0.0076 / 0.0135
2 / -0.0291 / 0.0883 / 0.0469 / 0.0005 / 0.0306 / 0.0108 / 0.0160 / 0.0542 / 0.0044 / -0.0009
3 / -0.0264 / 0.0992 / 0.0467 / -0.0084 / 0.0319 / 0.0145 / 0.0161 / 0.0316 / 0.0104 / 0.0036
4 / 0.0391 / 0.0169 / 0.0051 / 0.0477 / 0.0392 / 0.0059 / 0.0142 / 0.0609 / -0.0161 / 0.0225
5 / 0.0442 / 0.0143 / 0.0295 / -0.0023 / 0.0394 / 0.0081 / 0.0203 / 0.0286 / 0.0161 / -0.0088
6 / 0.0440 / 0.0156 / 0.0296 / -0.0021 / 0.0393 / 0.0089 / 0.0205 / 0.0297 / 0.0107 / -0.0039
7 / 0.0460 / 0.0160 / 0.0088 / 0.0090 / 0.0408 / -0.0014 / 0.0046 / 0.0410 / 0.0062 / -0.0016
8 / -0.0264 / 0.0823 / 0.0468 / -0.0082 / 0.0316 / 0.0089 / 0.0158 / 0.0372 / 0.0297 / -0.0217
9 / 0.0370 / 0.0174 / 0.0167 / 0.0224 / 0.0260 / 0.0134 / 0.0203 / 0.0334 / -0.0032 / 0.0141
10 / -0.0258 / 0.0827 / 0.0464 / -0.0066 / 0.0323 / 0.0087 / 0.0160 / 0.0396 / 0.0151 / -0.0098
11 / 0.0916 / -0.0284 / -0.0123 / 0.0442 / 0.0364 / 0.0069 / 0.0162 / 0.0360 / 0.0030 / 0.0094
12 / 0.0479 / 0.0054 / -0.0057 / 0.0496 / 0.0389 / 0.0063 / 0.0141 / 0.0481 / -0.0168 / 0.0236
13 / 0.0332 / 0.0154 / 0.0173 / 0.0202 / 0.0231 / 0.0107 / 0.0208 / 0.0324 / -0.0005 / 0.0080
14 / -0.0240 / 0.0822 / 0.0465 / -0.0075 / 0.0319 / 0.0115 / 0.0166 / 0.0349 / 0.0206 / 0.0016
15 / 0.0425 / 0.0146 / 0.0089 / 0.0203 / 0.0339 / -0.0079 / 0.0031 / 0.0475 / 0.0472 / -0.0362
16 / -0.0204 / 0.0805 / 0.0186 / 0.0437 / 0.0291 / -0.0138 / 0.0001 / 0.0768 / 0.0442 / -0.0395
17 / 0.0378 / 0.0033 / 0.0287 / 0.0075 / 0.0334 / 0.0067 / 0.0160 / 0.0352 / 0.0465 / -0.0503
18 / -0.0335 / 0.0875 / 0.0457 / 0.0113 / 0.0262 / 0.0068 / 0.0146 / 0.0793 / 0.0429 / -0.0378
19 / 0.0277 / 0.0318 / 0.0199 / 0.0172 / 0.0404 / 0.0072 / 0.0128 / 0.0584 / 0.0461 / -0.0361
20 / -0.0324 / 0.0842 / 0.0458 / 0.0025 / 0.0276 / 0.0069 / 0.0153 / 0.0624 / 0.0446 / -0.0378
21 / 0.0423 / 0.0104 / 0.0040 / 0.0453 / 0.0820 / -0.0325 / -0.2049 / 0.2740 / 0.0029 / -0.0009
22 / 0.0327 / 0.0219 / 0.0212 / 0.0406 / 0.0270 / 0.0157 / 0.0217 / 0.0565 / -0.0071 / 0.0150
23 / -0.0487 / 0.1014 / 0.0249 / 0.0350 / 0.0586 / -0.0166 / 0.0001 / 0.0737 / 0.0455 / -0.0406
24 / 0.0610 / 0.0490 / -0.0050 / 0.0174 / 0.0678 / 0.0698 / -0.0092 / 0.0780 / -0.0177 / 0.0071
25 / 0.0487 / 0.0179 / 0.0169 / 0.0477 / 0.0516 / 0.0099 / 0.0138 / 0.0567 / -0.0577 / 0.0595
26 / 0.0543 / 0.0187 / 0.0172 / 0.0243 / 0.0615 / 0.0104 / 0.0123 / 0.0180 / -0.0107 / 0.0096
27 / -0.0115 / 0.0764 / 0.0442 / 0.0126 / 0.0615 / -0.0005 / 0.0041 / 0.0552 / -0.0188 / 0.0162
28 / 0.0628 / 0.0033 / 0.0187 / 0.0143 / 0.0724 / 0.0008 / 0.0102 / 0.0278 / 0.0037 / 0.0019
29 / -0.0043 / 0.0737 / 0.0443 / 0.0108 / 0.0621 / 0.0021 / 0.0080 / 0.0454 / -0.0051 / 0.0086

Table S14

NO / Fukui fn on atom 12 / Fukui fn on atom 13 / Fukui fn on atom 14 / Fukui fn on atom 15 / Fukui fn on atom 16
f+ / f- / f+ / f- / f+ / f- / f+ / f- / f+ / f-
1 / 0.0296 / 0.0204 / 0.0050 / 0.0207 / 0.0430 / 0.0281 / 0.0074 / 0.0200 / 0.0236 / 0.0174
2 / 0.0375 / 0.0156 / -0.0038 / 0.0126 / 0.0565 / 0.0078 / -0.0262 / 0.0367 / 0.0533 / -0.0108
3 / 0.0421 / 0.0094 / 0.0027 / 0.0424 / 0.0872 / -0.0266 / -0.0248 / 0.0493 / 0.0538 / -0.0393
4 / 0.0205 / 0.0178 / 0.0019 / 0.0059 / 0.0344 / 0.0204 / 0.0000 / 0.0085 / 0.0135 / 0.0221
5 / 0.0397 / 0.0213 / -0.0045 / 0.0440 / 0.0853 / 0.0141 / -0.0162 / 0.0629 / 0.0688 / -0.0097
6 / 0.0397 / 0.0164 / 0.0023 / 0.0371 / 0.0847 / 0.0097 / -0.0254 / 0.0504 / 0.0535 / -0.0004
7 / 0.0337 / 0.0243 / -0.0034 / 0.0143 / 0.0522 / 0.0152 / -0.0262 / 0.0396 / 0.0506 / -0.0066
8 / 0.0360 / 0.0238 / -0.0006 / 0.0378 / 0.0773 / 0.0206 / 0.0103 / 0.0406 / 0.0188 / 0.0375
9 / 0.0379 / 0.0328 / 0.0137 / 0.0264 / 0.0516 / 0.0424 / 0.0187 / 0.0295 / 0.0288 / 0.0194
10 / 0.0420 / 0.0171 / -0.0039 / 0.0419 / 0.0875 / 0.0083 / -0.0153 / 0.0601 / 0.0701 / -0.0134
11 / 0.0273 / 0.0251 / 0.0202 / 0.0191 / 0.0534 / 0.0527 / 0.0209 / 0.0214 / 0.0265 / 0.0185
12 / 0.0224 / 0.0235 / 0.0153 / 0.0204 / 0.0447 / 0.0384 / -0.0025 / 0.0222 / -0.0090 / 0.0572
13 / 0.0278 / 0.0201 / 0.0131 / 0.0271 / 0.0538 / 0.0371 / -0.0139 / 0.0435 / 0.0142 / 0.0415
14 / 0.0234 / 0.0315 / 0.0150 / 0.0157 / 0.0554 / 0.0040 / -0.0124 / 0.0555 / 0.0548 / -0.0219
15 / 0.0401 / 0.0105 / -0.0015 / 0.0173 / 0.0577 / 0.0134 / -0.0154 / 0.0270 / 0.0543 / -0.0126
16 / 0.0428 / 0.0036 / -0.0021 / 0.0137 / 0.0588 / 0.0045 / -0.0156 / 0.0257 / 0.0556 / -0.0175
17 / 0.0405 / 0.0052 / -0.0011 / 0.0086 / 0.0587 / -0.0002 / -0.0164 / 0.0245 / 0.0561 / -0.0236
18 / 0.0438 / 0.0054 / -0.0019 / 0.0136 / 0.0597 / 0.0056 / -0.0158 / 0.0257 / 0.0571 / -0.0172
19 / 0.0395 / 0.0139 / -0.0012 / 0.0138 / 0.0580 / 0.0130 / -0.0162 / 0.0268 / 0.0562 / -0.0120
20 / 0.0399 / 0.0083 / 0.0074 / 0.0210 / 0.0681 / 0.0058 / -0.0010 / 0.0273 / 0.0538 / -0.0130
21 / 0.0616 / -0.0102 / 0.0102 / 0.0122 / 0.0482 / 0.0209 / 0.0097 / 0.0124 / 0.0345 / 0.0018
22 / 0.0327 / 0.0090 / 0.0089 / 0.0163 / 0.0409 / 0.0277 / 0.0129 / 0.0118 / 0.0284 / 0.0085
23 / 0.0464 / 0.0061 / 0.0051 / 0.0321 / 0.0900 / -0.0015 / -0.0101 / 0.0323 / 0.0499 / -0.0065
24 / 0.0098 / 0.0182 / -0.0003 / 0.0178 / 0.0252 / -0.0011 / -0.0067 / 0.0278 / -0.0059 / 0.0225
25 / 0.0221 / 0.0047 / 0.0049 / 0.0275 / 0.0196 / 0.0177 / 0.0098 / 0.0347 / 0.0106 / 0.0048
26 / 0.0172 / 0.0136 / 0.0102 / 0.0187 / 0.0141 / 0.0198 / 0.0183 / 0.0200 / 0.0023 / 0.0111
27 / 0.0075 / 0.0283 / 0.0018 / 0.0370 / 0.0634 / 0.0070 / -0.0082 / 0.0388 / -0.0163 / 0.0480
28 / 0.0016 / 0.0297 / 0.0031 / 0.0411 / 0.0523 / 0.0179 / -0.0202 / 0.0449 / 0.0411 / -0.0004
29 / 0.0023 / 0.0269 / 0.0026 / 0.0391 / 0.0527 / 0.0138 / -0.0206 / 0.0447 / 0.0461 / -0.0096