! This file was generated by OfakeG, version 1.3.3 ! Webpage of OfakeG: http://sobereva.com/soft/OfakeG 0 basis functions 0 alpha electrons 0 beta electrons GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.752915 7.910166 0.423570 2 6 0 -6.718379 7.034434 0.402070 3 6 0 -7.533158 6.090176 0.360645 4 6 0 -8.255646 5.003008 0.333897 5 6 0 -8.818085 3.887344 0.320527 6 6 0 -9.252429 2.655715 0.309623 7 6 0 -9.519613 1.435366 0.306452 8 6 0 -9.632035 0.134152 0.311377 9 6 0 -9.580228 -1.113959 0.322215 10 6 0 -9.358307 -2.400888 0.339946 11 6 0 -8.986806 -3.593369 0.358650 12 6 0 -8.438130 -4.778351 0.379715 13 6 0 -7.760554 -5.827592 0.390884 14 6 0 -6.900151 -6.810478 0.387995 15 6 0 -5.939563 -7.607819 0.361130 16 6 0 -4.836037 -8.302791 0.326504 17 6 0 -3.716510 -8.850025 0.282261 18 6 0 -2.490672 -9.287988 0.202465 19 6 0 -1.276851 -9.564727 0.115039 20 6 0 0.023128 -9.671532 0.047294 21 6 0 1.269703 -9.603296 0.000474 22 6 0 2.550508 -9.350913 -0.046980 23 6 0 3.731539 -8.946696 -0.091779 24 6 0 4.896286 -8.357298 -0.139097 25 6 0 5.923302 -7.647595 -0.180034 26 6 0 6.887649 -6.767354 -0.217744 27 6 0 7.686894 -5.807957 -0.249281 28 6 0 8.384400 -4.703896 -0.278116 29 6 0 8.905466 -3.568723 -0.301135 30 6 0 9.289513 -2.320784 -0.338066 31 6 0 9.489891 -1.090149 -0.396290 32 6 0 9.552929 0.211307 -0.453507 33 6 0 9.489639 1.455958 -0.483880 34 6 0 9.301973 2.746539 -0.505166 35 6 0 8.977175 3.951943 -0.512981 36 6 0 8.448636 5.146111 -0.485179 37 6 0 7.785198 6.203023 -0.430099 38 6 0 6.948551 7.202598 -0.350121 39 6 0 6.027530 8.042075 -0.264784 40 6 0 4.954815 8.780564 -0.168426 41 6 0 3.842978 9.341665 -0.071424 42 6 0 2.613264 9.768405 0.034293 43 6 0 1.392457 10.013906 0.136252 44 6 0 0.093049 10.096384 0.236292 45 6 0 -1.149405 9.988842 0.306973 46 6 0 -2.421305 9.698412 0.358127 47 6 0 -3.584507 9.245397 0.388061 48 6 0 -4.732713 8.627171 0.415003 49 6 0 15.153298 0.906320 -0.556183 50 6 0 13.861609 0.745044 -0.045084 51 6 0 13.504592 1.253801 1.307120 52 6 0 14.442392 1.259677 2.344507 53 7 0 12.248271 1.691786 1.472860 54 6 0 11.879077 2.152422 2.674364 55 6 0 12.758454 2.200472 3.760180 56 6 0 14.057524 1.743310 3.587534 57 6 0 15.435177 0.415689 -1.823778 58 6 0 14.427401 -0.212070 -2.542558 59 6 0 13.159757 -0.323433 -1.964148 60 7 0 12.885878 0.141100 -0.739346 61 6 0 10.464792 2.602938 2.810860 62 6 0 12.033825 -0.960951 -2.705721 63 6 0 11.871281 -2.354744 -2.675048 64 6 0 10.792700 -2.927001 -3.337861 65 6 0 9.871392 -2.128159 -4.016150 66 6 0 10.028486 -0.745126 -4.042797 67 6 0 11.116283 -0.155815 -3.393051 68 6 0 9.443496 1.650220 2.924677 69 6 0 8.111820 2.066935 2.991973 70 6 0 7.806999 3.424987 2.956128 71 6 0 8.827659 4.370956 2.858348 72 6 0 10.155885 3.972598 2.778716 73 8 0 6.541038 3.942465 2.990585 74 8 0 8.842948 -2.808461 -4.609413 75 6 0 12.815923 -3.217752 -1.883754 76 6 0 11.291989 1.337306 -3.434962 77 6 0 11.238530 5.001971 2.595176 78 6 0 9.767380 0.182550 2.983057 79 8 0 4.068577 0.401025 -1.763035 80 6 0 7.808079 -2.068560 -5.249610 81 6 0 5.434685 3.049870 3.071269 82 6 0 6.862165 -1.380253 -4.291426 83 6 0 5.043213 -0.154755 -2.571787 84 6 0 6.924702 -1.604225 -2.918013 85 6 0 6.029490 -0.987754 -2.052884 86 6 0 4.959566 0.078390 -3.940554 87 6 0 5.874873 -0.530111 -4.791498 88 6 0 4.476551 1.011777 -0.590135 89 6 0 5.125984 2.328323 1.778235 90 6 0 3.775352 0.716943 0.574078 91 6 0 4.109564 1.372304 1.753606 92 6 0 5.809550 2.614702 0.598950 93 6 0 5.500019 1.953803 -0.583210 94 6 0 -5.687207 9.516490 -5.217992 95 6 0 -5.792699 9.481268 -3.824050 96 6 0 -6.879322 10.212336 -3.117722 97 6 0 -7.338815 11.443485 -3.594550 98 7 0 -7.370723 9.641916 -2.006949 99 6 0 -8.332607 10.280730 -1.330465 100 6 0 -8.850719 11.512168 -1.743374 101 6 0 -8.342087 12.098402 -2.893638 102 6 0 -4.651122 8.817359 -5.822768 103 6 0 -3.757729 8.113308 -5.027761 104 6 0 -3.935157 8.126098 -3.640580 105 7 0 -4.934881 8.798260 -3.055261 106 6 0 -8.834779 9.623625 -0.089786 107 6 0 -3.025269 7.374642 -2.733790 108 6 0 -1.698746 7.799353 -2.546962 109 6 0 -0.889013 7.120729 -1.644241 110 6 0 -1.385106 6.038902 -0.920081 111 6 0 -2.694780 5.606612 -1.114402 112 6 0 -3.518206 6.267095 -2.027878 113 6 0 -8.324176 10.013115 1.155362 114 6 0 -8.756953 9.365549 2.315627 115 6 0 -9.699237 8.344578 2.230490 116 6 0 -10.213223 7.967202 0.988719 117 6 0 -9.783219 8.592391 -0.175343 118 8 0 -10.176105 7.633862 3.297741 119 8 0 -0.502398 5.482811 -0.032665 120 6 0 -1.153953 9.009125 -3.260900 121 6 0 -4.917026 5.764683 -2.263839 122 6 0 -10.289954 8.129082 -1.513151 123 6 0 -7.290728 11.102223 1.255794 124 8 0 -4.175390 6.348997 5.156174 125 6 0 -0.968544 4.476025 0.856682 126 6 0 -9.613294 7.880870 4.586453 127 6 0 -1.866186 4.995069 1.958566 128 6 0 -3.452121 5.890107 4.061424 129 6 0 -2.089801 6.358392 2.141684 130 6 0 -2.891553 6.808723 3.184512 131 6 0 -3.237703 4.526950 3.901461 132 6 0 -2.452180 4.086352 2.841816 133 6 0 -5.494240 6.694242 4.955301 134 6 0 -8.170434 7.451363 4.714035 135 6 0 -6.046219 7.589523 5.870155 136 6 0 -7.374161 7.970159 5.736790 137 6 0 -7.606869 6.541496 3.825237 138 6 0 -6.271239 6.168616 3.926580 139 6 0 -6.374818 -12.278630 -3.547537 140 6 0 -6.029202 -11.645382 -2.349398 141 6 0 -5.811326 -12.426426 -1.101475 142 6 0 -6.549390 -13.585628 -0.843278 143 7 0 -4.894538 -11.953148 -0.243853 144 6 0 -4.682884 -12.614571 0.899950 145 6 0 -5.373486 -13.784383 1.230093 146 6 0 -6.320818 -14.272525 0.341166 147 6 0 -6.577461 -11.498444 -4.678018 148 6 0 -6.430525 -10.121402 -4.582867 149 6 0 -6.071880 -9.567884 -3.350332 150 7 0 -5.877425 -10.317230 -2.258167 151 6 0 -3.673647 -12.037035 1.834115 152 6 0 -5.872557 -8.100329 -3.189589 153 6 0 -6.980644 -7.241695 -3.108942 154 6 0 -6.773658 -5.884905 -2.893481 155 6 0 -5.482734 -5.378831 -2.745006 156 6 0 -4.382028 -6.227225 -2.836367 157 6 0 -4.572429 -7.591935 -3.063096 158 6 0 -4.065020 -11.057649 2.755944 159 6 0 -3.112602 -10.482439 3.601787 160 6 0 -1.785981 -10.899180 3.536804 161 6 0 -1.401271 -11.877257 2.618625 162 6 0 -2.333291 -12.446571 1.759972 163 8 0 -0.775762 -10.410965 4.320120 164 8 0 -5.413485 -4.036305 -2.489508 165 6 0 -8.384237 -7.780046 -3.192641 166 6 0 -3.382198 -8.505556 -3.166445 167 6 0 -1.897455 -13.449768 0.727285 168 6 0 -5.500714 -10.616847 2.838621 169 8 0 -1.662380 -4.263301 2.722905 170 6 0 -4.135195 -3.432712 -2.322716 171 6 0 -1.058146 -9.332219 5.207217 172 6 0 -3.484998 -3.713749 -0.985792 173 6 0 -2.259917 -4.145191 1.479586 174 6 0 -4.114381 -4.479488 -0.007126 175 6 0 -3.504772 -4.708329 1.220621 176 6 0 -1.616342 -3.372769 0.518732 177 6 0 -2.230719 -3.166616 -0.710819 178 6 0 -1.573527 -5.527930 3.275197 179 6 0 -1.262370 -8.006492 4.509692 180 6 0 -1.893608 -5.670413 4.621358 181 6 0 -1.744040 -6.912039 5.228589 182 6 0 -0.940546 -7.839929 3.164718 183 6 0 -1.104740 -6.611152 2.538463 184 1 0 -1.842096 9.857584 -3.180147 185 1 0 -0.191563 9.305107 -2.835661 186 1 0 -1.003818 8.817726 -4.329472 187 1 0 -11.097767 7.402200 -1.398361 188 1 0 -10.659686 8.967343 -2.114197 189 1 0 -9.480277 7.660343 -2.084907 190 1 0 10.422113 1.824232 -3.883159 191 1 0 11.437698 1.746595 -2.430018 192 1 0 12.176866 1.609729 -4.023555 193 1 0 12.527792 -4.270188 -1.941053 194 1 0 13.846945 -3.123333 -2.242884 195 1 0 12.816999 -2.916659 -0.829508 196 1 0 -3.337608 -8.977409 -4.155641 197 1 0 -2.449865 -7.958449 -3.005081 198 1 0 -3.443280 -9.312902 -2.430211 199 1 0 -8.610994 -8.167771 -4.192390 200 1 0 -8.525434 -8.608611 -2.489585 201 1 0 -9.114186 -7.001060 -2.958682 202 1 0 5.813272 -0.339956 -5.861451 203 1 0 7.678583 -2.271911 -2.517099 204 1 0 6.087270 -1.159890 -0.981948 205 1 0 4.182662 0.734212 -4.320418 206 1 0 10.813169 6.005241 2.514241 207 1 0 11.948817 4.997699 3.429463 208 1 0 11.814778 4.796830 1.685414 209 1 0 8.862315 -0.424342 2.897026 210 1 0 10.453619 -0.104523 2.180830 211 1 0 10.257250 -0.069355 3.932197 212 1 0 14.601807 -0.602663 -3.541097 213 1 0 16.426714 0.535757 -2.251397 214 1 0 15.912200 1.433924 0.012980 215 1 0 15.440962 0.862730 2.190921 216 1 0 14.759861 1.748630 4.416453 217 1 0 12.412367 2.575943 4.718894 218 1 0 6.590625 3.366099 0.600858 219 1 0 6.040882 2.174683 -1.498893 220 1 0 3.567202 1.133440 2.666595 221 1 0 2.981729 -0.022750 0.543197 222 1 0 -0.553858 -8.680035 2.599030 223 1 0 -0.861005 -6.488466 1.487055 224 1 0 -2.259950 -4.810839 5.173527 225 1 0 -2.006043 -7.024875 6.278976 226 1 0 -7.613012 -5.201777 -2.801356 227 1 0 -3.373015 -5.854884 -2.696382 228 1 0 7.329648 1.316976 3.035964 229 1 0 8.557916 5.422229 2.814448 230 1 0 9.301112 -0.106285 -4.531422 231 1 0 10.632359 -4.001150 -3.316276 232 1 0 4.590337 3.692421 3.347207 233 1 0 5.581484 2.331076 3.892689 234 1 0 8.234434 -1.347668 -5.964516 235 1 0 7.263593 -2.820507 -5.832977 236 1 0 -1.636220 7.076648 1.466836 237 1 0 -3.075035 7.869159 3.330273 238 1 0 -2.286209 3.018896 2.709373 239 1 0 -3.685864 3.828807 4.601753 240 1 0 -5.839129 5.477903 3.209642 241 1 0 -5.419901 7.989199 6.661316 242 1 0 -8.214537 6.130000 3.026364 243 1 0 -7.791489 8.691627 6.436836 244 1 0 -10.937756 7.158636 0.949771 245 1 0 -8.317591 9.645948 3.266134 246 1 0 -9.633737 11.989890 -1.161560 247 1 0 -8.714250 13.060148 -3.235654 248 1 0 -6.896108 11.894242 -4.477290 249 1 0 -6.419422 10.049727 -5.816300 250 1 0 -4.552040 8.809545 -6.904702 251 1 0 -2.943320 7.542017 -5.463424 252 1 0 -5.655600 6.554957 -2.104272 253 1 0 -5.032876 5.420732 -3.299211 254 1 0 -5.151872 4.929637 -1.598804 255 1 0 0.131795 7.443992 -1.460732 256 1 0 -3.104286 4.777328 -0.548099 257 1 0 -7.726496 12.085848 1.042804 258 1 0 -6.854173 11.135559 2.257345 259 1 0 -6.482864 10.947123 0.532360 260 1 0 -2.095047 -13.069750 -0.282058 261 1 0 -0.829183 -13.662755 0.812676 262 1 0 -2.446591 -14.392995 0.825095 263 1 0 -0.355238 -12.167239 2.575845 264 1 0 -3.420924 -9.694019 4.279590 265 1 0 -0.644511 -2.945481 0.744349 266 1 0 -1.722832 -2.566793 -1.463813 267 1 0 -3.996987 -5.310337 1.979044 268 1 0 -5.094942 -4.898646 -0.200615 269 1 0 -5.167598 -14.285698 2.171542 270 1 0 -6.886894 -15.170196 0.573863 271 1 0 -7.309983 -13.924045 -1.539843 272 1 0 -6.451588 -13.360072 -3.601801 273 1 0 -6.833794 -11.962373 -5.626440 274 1 0 -6.570648 -9.475893 -5.445114 275 1 0 -3.466215 -3.720025 -3.149079 276 1 0 -4.328501 -2.357964 -2.418912 277 1 0 -0.175031 -9.281648 5.855076 278 1 0 -1.920256 -9.574317 5.847853 279 1 0 -6.132801 -11.415376 3.246463 280 1 0 -5.606510 -9.738565 3.480696 281 1 0 -5.895742 -10.369865 1.847727 282 1 0 -1.463385 3.663883 0.301908 283 1 0 -0.053923 4.057650 1.293151 284 1 0 -9.723203 8.943065 4.855651 285 1 0 -10.249764 7.302412 5.266376 --------------------------------------------------------------------- SCF Done: -7466.003505516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 1 Item Value Threshold Converged? Maximum Force 0.000141 0.000300 YES RMS Force 0.000020 0.000100 YES Maximum Displacement 0.002640 0.004000 YES RMS Displacement 0.000246 0.002000 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.753397 7.910231 0.423743 2 6 0 -6.718980 7.034657 0.401904 3 6 0 -7.533787 6.090457 0.360171 4 6 0 -8.256150 5.003199 0.333163 5 6 0 -8.818527 3.887521 0.319619 6 6 0 -9.252786 2.655851 0.308673 7 6 0 -9.519823 1.435488 0.305554 8 6 0 -9.632075 0.134247 0.310597 9 6 0 -9.580079 -1.113832 0.321591 10 6 0 -9.358041 -2.400748 0.339525 11 6 0 -8.986542 -3.593202 0.358460 12 6 0 -8.437940 -4.778225 0.379781 13 6 0 -7.760630 -5.827617 0.391138 14 6 0 -6.900477 -6.810742 0.388358 15 6 0 -5.939971 -7.608155 0.361482 16 6 0 -4.836391 -8.303050 0.326765 17 6 0 -3.716708 -8.849958 0.282371 18 6 0 -2.490752 -9.287575 0.202351 19 6 0 -1.276881 -9.564020 0.114646 20 6 0 0.023088 -9.670562 0.046515 21 6 0 1.269636 -9.602202 -0.000749 22 6 0 2.550419 -9.349888 -0.048657 23 6 0 3.731494 -8.945827 -0.093757 24 6 0 4.896362 -8.356716 -0.141218 25 6 0 5.923568 -7.647292 -0.182190 26 6 0 6.888150 -6.767321 -0.219852 27 6 0 7.687690 -5.808185 -0.251247 28 6 0 8.385429 -4.704265 -0.279835 29 6 0 8.906495 -3.569117 -0.302537 30 6 0 9.290461 -2.321146 -0.339090 31 6 0 9.490718 -1.090503 -0.396927 32 6 0 9.553816 0.210945 -0.453737 33 6 0 9.490597 1.455634 -0.483729 34 6 0 9.302910 2.746237 -0.504632 35 6 0 8.978048 3.951611 -0.512089 36 6 0 8.449485 5.145768 -0.483921 37 6 0 7.785817 6.202484 -0.428508 38 6 0 6.948707 7.201640 -0.348226 39 6 0 6.027382 8.040722 -0.262679 40 6 0 4.954542 8.779011 -0.166192 41 6 0 3.842722 9.340092 -0.069182 42 6 0 2.613056 9.766977 0.036422 43 6 0 1.392295 10.012718 0.138186 44 6 0 0.092898 10.095495 0.237961 45 6 0 -1.149571 9.988157 0.308363 46 6 0 -2.421478 9.697821 0.359210 47 6 0 -3.584736 9.244936 0.388854 48 6 0 -4.733067 8.627008 0.415485 49 6 0 15.153838 0.906494 -0.555915 50 6 0 13.862239 0.744721 -0.044812 51 6 0 13.505187 1.252909 1.307572 52 6 0 14.443107 1.258983 2.344827 53 7 0 12.248782 1.690503 1.473493 54 6 0 11.879485 2.150949 2.675006 55 6 0 12.758974 2.199104 3.760710 56 6 0 14.058148 1.742493 3.587904 57 6 0 15.435627 0.416826 -1.823876 58 6 0 14.427969 -0.210750 -2.542847 59 6 0 13.160415 -0.322795 -1.964429 60 7 0 12.886536 0.141050 -0.739342 61 6 0 10.465159 2.601369 2.811491 62 6 0 12.034637 -0.960318 -2.706192 63 6 0 11.872291 -2.354136 -2.675846 64 6 0 10.793799 -2.926366 -3.338725 65 6 0 9.872283 -2.127488 -4.016694 66 6 0 10.029253 -0.744496 -4.043195 67 6 0 11.117030 -0.155183 -3.393353 68 6 0 9.443840 1.648564 2.924807 69 6 0 8.112104 2.065153 2.992015 70 6 0 7.807385 3.423186 2.956559 71 6 0 8.828002 4.369252 2.859390 72 6 0 10.156224 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