! 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 -5.674015 7.919302 0.283601 2 6 0 -6.618391 7.020870 0.257828 3 6 0 -7.416167 6.062090 0.223446 4 6 0 -8.129040 4.968305 0.205828 5 6 0 -8.690643 3.852332 0.205700 6 6 0 -9.131551 2.622968 0.213243 7 6 0 -9.410900 1.405571 0.225395 8 6 0 -9.540364 0.106025 0.244921 9 6 0 -9.507432 -1.142368 0.270210 10 6 0 -9.306954 -2.432570 0.302793 11 6 0 -8.955970 -3.630765 0.337025 12 6 0 -8.427238 -4.824437 0.374458 13 6 0 -7.765942 -5.883619 0.400929 14 6 0 -6.918316 -6.877587 0.411945 15 6 0 -5.964028 -7.682740 0.399182 16 6 0 -4.863023 -8.382266 0.376131 17 6 0 -3.743466 -8.929943 0.339281 18 6 0 -2.515716 -9.364825 0.273643 19 6 0 -1.300386 -9.637778 0.197050 20 6 0 0.000364 -9.736391 0.132501 21 6 0 1.246434 -9.658160 0.087771 22 6 0 2.524905 -9.393714 0.044101 23 6 0 3.701477 -8.976390 0.001623 24 6 0 4.859230 -8.373223 -0.042528 25 6 0 5.877188 -7.650581 -0.083799 26 6 0 6.829623 -6.757666 -0.124869 27 6 0 7.616353 -5.788159 -0.160409 28 6 0 8.300824 -4.676108 -0.193663 29 6 0 8.808543 -3.535242 -0.226880 30 6 0 9.183354 -2.284936 -0.275444 31 6 0 9.380374 -1.053840 -0.334201 32 6 0 9.446557 0.247408 -0.392489 33 6 0 9.388950 1.491976 -0.437032 34 6 0 9.210703 2.783592 -0.476156 35 6 0 8.900185 3.992596 -0.492242 36 6 0 8.394892 5.196884 -0.466986 37 6 0 7.753794 6.267658 -0.416330 38 6 0 6.935590 7.283320 -0.348158 39 6 0 6.029043 8.139578 -0.276425 40 6 0 4.968114 8.896592 -0.194249 41 6 0 3.862969 9.472850 -0.111822 42 6 0 2.635935 9.910896 -0.022882 43 6 0 1.414651 10.159971 0.062215 44 6 0 0.113768 10.237597 0.145550 45 6 0 -1.128035 10.116165 0.203800 46 6 0 -2.394605 9.801463 0.243792 47 6 0 -3.545333 9.317314 0.267124 48 6 0 -4.674152 8.664236 0.285117 49 6 0 15.059347 0.878691 -0.421044 50 6 0 13.759246 0.731456 0.072812 51 6 0 13.387280 1.252234 1.416242 52 6 0 14.311357 1.261646 2.465849 53 7 0 12.131116 1.698026 1.562096 54 6 0 11.748762 2.171510 2.754397 55 6 0 12.614438 2.224335 3.850981 56 6 0 13.912607 1.758162 3.699421 57 6 0 15.354178 0.379714 -1.682329 58 6 0 14.351113 -0.242064 -2.412233 59 6 0 13.074722 -0.340395 -1.850947 60 7 0 12.788083 0.132139 -0.632036 61 6 0 10.335634 2.631306 2.868402 62 6 0 11.953814 -0.971456 -2.605051 63 6 0 11.778910 -2.363581 -2.571141 64 6 0 10.703949 -2.929178 -3.245440 65 6 0 9.798574 -2.125063 -3.938870 66 6 0 9.968226 -0.743750 -3.969460 67 6 0 11.052418 -0.161215 -3.307541 68 6 0 9.307110 1.685156 2.973773 69 6 0 7.977115 2.109917 3.021856 70 6 0 7.681516 3.469697 2.976487 71 6 0 8.708691 4.409122 2.886493 72 6 0 10.035383 4.002415 2.825181 73 8 0 6.418509 3.995873 2.994691 74 8 0 8.771422 -2.799120 -4.541614 75 6 0 12.705778 -3.231646 -1.764262 76 6 0 11.241537 1.330174 -3.352387 77 6 0 11.126101 5.025057 2.650515 78 6 0 9.622667 0.216216 3.044009 79 8 0 3.982107 0.468320 -1.786502 80 6 0 7.753164 -2.053678 -5.201431 81 6 0 5.305281 3.111195 3.063197 82 6 0 6.797402 -1.353383 -4.261679 83 6 0 4.963569 -0.102029 -2.576673 84 6 0 6.847497 -1.556794 -2.884837 85 6 0 5.944672 -0.927313 -2.036802 86 6 0 4.891697 0.110040 -3.949766 87 6 0 5.814058 -0.511371 -4.783230 88 6 0 4.377940 1.078040 -0.608768 89 6 0 5.006963 2.391351 1.766716 90 6 0 3.660268 0.788482 0.546713 91 6 0 3.984239 1.442484 1.729952 92 6 0 5.707014 2.672489 0.595877 93 6 0 5.407086 2.013373 -0.589774 94 6 0 -5.925722 9.949110 -5.192551 95 6 0 -5.954899 9.812721 -3.801250 96 6 0 -7.016661 10.462017 -2.986379 97 6 0 -7.523927 11.715716 -3.340481 98 7 0 -7.434201 9.797539 -1.898064 99 6 0 -8.362788 10.364028 -1.118187 100 6 0 -8.921345 11.613743 -1.402547 101 6 0 -8.493401 12.294861 -2.533104 102 6 0 -4.906000 9.325086 -5.898743 103 6 0 -3.951760 8.595096 -5.204297 104 6 0 -4.053106 8.506063 -3.812297 105 7 0 -5.038318 9.103604 -3.129839 106 6 0 -8.778539 9.603526 0.094803 107 6 0 -3.070530 7.731243 -3.006625 108 6 0 -1.755152 8.201699 -2.851230 109 6 0 -0.874802 7.500335 -2.036707 110 6 0 -1.290946 6.353121 -1.364497 111 6 0 -2.589508 5.877337 -1.526941 112 6 0 -3.482857 6.559315 -2.355380 113 6 0 -8.200907 9.907798 1.334543 114 6 0 -8.552019 9.163921 2.464202 115 6 0 -9.480726 8.133091 2.355353 116 6 0 -10.063155 7.841624 1.120486 117 6 0 -9.713187 8.561992 -0.014731 118 8 0 -9.879019 7.332157 3.390166 119 8 0 -0.344326 5.783057 -0.555791 120 6 0 -1.300661 9.484848 -3.496516 121 6 0 -4.870908 6.014832 -2.557735 122 6 0 -10.287938 8.188718 -1.353473 123 6 0 -7.181273 11.007488 1.460227 124 8 0 -3.778474 6.005993 4.861039 125 6 0 -0.713159 4.681185 0.263487 126 6 0 -9.253141 7.502566 4.661915 127 6 0 -1.573251 5.056320 1.450804 128 6 0 -3.092246 5.684150 3.696044 129 6 0 -1.890891 6.382313 1.739225 130 6 0 -2.659515 6.699233 2.853233 131 6 0 -2.781960 4.356228 3.431908 132 6 0 -2.029860 4.049250 2.302871 133 6 0 -5.106183 6.358158 4.746137 134 6 0 -7.798787 7.092794 4.685920 135 6 0 -5.621867 7.181680 5.745207 136 6 0 -6.959201 7.551731 5.702363 137 6 0 -7.269126 6.254608 3.709521 138 6 0 -5.926470 5.894847 3.721079 139 6 0 -6.387609 -12.349640 -3.517487 140 6 0 -6.039118 -11.719652 -2.318472 141 6 0 -5.830980 -12.503086 -1.070718 142 6 0 -6.578024 -13.657184 -0.815394 143 7 0 -4.913862 -12.036399 -0.209598 144 6 0 -4.711353 -12.699124 0.935213 145 6 0 -5.410849 -13.864572 1.261906 146 6 0 -6.357948 -14.345934 0.369429 147 6 0 -6.580303 -11.567354 -4.648313 148 6 0 -6.420410 -10.192193 -4.552956 149 6 0 -6.059890 -9.641541 -3.319509 150 7 0 -5.875857 -10.392739 -2.226764 151 6 0 -3.703950 -12.128096 1.874853 152 6 0 -5.847100 -8.176389 -3.157192 153 6 0 -6.947150 -7.306152 -3.089045 154 6 0 -6.728566 -5.951859 -2.869860 155 6 0 -5.434267 -5.459588 -2.705570 156 6 0 -4.341547 -6.319019 -2.785566 157 6 0 -4.543233 -7.681549 -3.015462 158 6 0 -4.096904 -11.153277 2.800912 159 6 0 -3.146995 -10.586201 3.655134 160 6 0 -1.821675 -11.006839 3.594086 161 6 0 -1.434977 -11.979603 2.671030 162 6 0 -2.364462 -12.540744 1.804306 163 8 0 -0.814064 -10.529000 4.387366 164 8 0 -5.354545 -4.118246 -2.446528 165 6 0 -8.355596 -7.829306 -3.188908 166 6 0 -3.361528 -8.607281 -3.105921 167 6 0 -1.926850 -13.540022 0.768370 168 6 0 -5.531904 -10.709384 2.880044 169 8 0 -1.688846 -4.372163 2.824876 170 6 0 -4.073008 -3.527218 -2.261400 171 6 0 -1.098100 -9.456026 5.281178 172 6 0 -3.446910 -3.810805 -0.913306 173 6 0 -2.264634 -4.249786 1.571764 174 6 0 -4.086508 -4.590917 0.047154 175 6 0 -3.498244 -4.823590 1.284410 176 6 0 -1.611405 -3.462223 0.629968 177 6 0 -2.204342 -3.252202 -0.609472 178 6 0 -1.602004 -5.640126 3.370125 179 6 0 -1.298322 -8.125841 4.591417 180 6 0 -1.950599 -5.795831 4.707660 181 6 0 -1.804834 -7.041174 5.308042 182 6 0 -0.948053 -7.946013 3.255320 183 6 0 -1.108501 -6.713630 2.635348 184 1 0 -2.018132 10.292016 -3.312351 185 1 0 -0.329318 9.791716 -3.100091 186 1 0 -1.203291 9.383333 -4.583308 187 1 0 -11.086216 7.450129 -1.246984 188 1 0 -10.690047 9.063407 -1.876431 189 1 0 -9.507006 7.764922 -1.996108 190 1 0 10.383367 1.822777 -3.816626 191 1 0 11.373438 1.741416 -2.346275 192 1 0 12.138513 1.593001 -3.926723 193 1 0 12.406980 -4.281242 -1.819011 194 1 0 13.741362 -3.150072 -2.113246 195 1 0 12.698716 -2.924592 -0.711819 196 1 0 -3.316115 -9.086873 -4.091286 197 1 0 -2.424673 -8.068199 -2.943499 198 1 0 -3.434157 -9.408373 -2.363836 199 1 0 -8.575671 -8.213351 -4.191503 200 1 0 -8.513455 -8.656692 -2.488059 201 1 0 -9.079172 -7.042299 -2.962107 202 1 0 5.761361 -0.337619 -5.856441 203 1 0 7.597538 -2.218429 -2.467182 204 1 0 5.993936 -1.083797 -0.963053 205 1 0 4.118128 0.759719 -4.346565 206 1 0 10.706375 6.029363 2.554067 207 1 0 11.822205 5.024995 3.496708 208 1 0 11.716172 4.810163 1.752031 209 1 0 8.714617 -0.386478 2.960103 210 1 0 10.309636 -0.079914 2.245658 211 1 0 10.109119 -0.031432 3.995969 212 1 0 14.535751 -0.638181 -3.406777 213 1 0 16.352612 0.489078 -2.096629 214 1 0 15.815097 1.402162 0.156033 215 1 0 15.309717 0.858071 2.329304 216 1 0 14.604041 1.767007 4.537462 217 1 0 12.258292 2.609856 4.802027 218 1 0 6.493501 3.418175 0.607322 219 1 0 5.960699 2.229521 -1.498922 220 1 0 3.428658 1.208186 2.636155 221 1 0 2.863136 0.052972 0.506875 222 1 0 -0.542292 -8.779151 2.692590 223 1 0 -0.843171 -6.580431 1.590461 224 1 0 -2.336510 -4.943677 5.258000 225 1 0 -2.089621 -7.164854 6.351244 226 1 0 -7.561818 -5.260276 -2.786072 227 1 0 -3.330370 -5.957066 -2.633983 228 1 0 7.190039 1.364785 3.060275 229 1 0 8.445968 5.461751 2.834335 230 1 0 9.253202 -0.100661 -4.470589 231 1 0 10.534129 -4.001802 -3.221777 232 1 0 4.462234 3.759730 3.328867 233 1 0 5.437392 2.391310 3.886101 234 1 0 8.197391 -1.339020 -5.911737 235 1 0 7.211919 -2.803166 -5.790844 236 1 0 -1.534245 7.176199 1.091870 237 1 0 -2.914190 7.730447 3.080049 238 1 0 -1.788992 3.009409 2.089979 239 1 0 -3.129968 3.581053 4.107539 240 1 0 -5.522254 5.259725 2.939033 241 1 0 -4.962408 7.534155 6.531848 242 1 0 -7.910417 5.888272 2.915026 243 1 0 -7.349827 8.216537 6.470609 244 1 0 -10.774236 7.022459 1.061158 245 1 0 -8.058290 9.377259 3.405349 246 1 0 -9.674297 12.031164 -0.740219 247 1 0 -8.900166 13.272312 -2.777341 248 1 0 -7.141383 12.239670 -4.210832 249 1 0 -6.702398 10.501883 -5.711989 250 1 0 -4.865350 9.396115 -6.982174 251 1 0 -3.146103 8.082713 -5.721873 252 1 0 -5.630284 6.765965 -2.323291 253 1 0 -5.021049 5.720538 -3.603952 254 1 0 -5.043706 5.137793 -1.928739 255 1 0 0.139765 7.854853 -1.878673 256 1 0 -2.936395 4.996618 -0.997502 257 1 0 -7.652347 11.995661 1.391405 258 1 0 -6.659833 10.947868 2.419094 259 1 0 -6.437076 10.950406 0.658925 260 1 0 -2.128317 -13.159000 -0.239700 261 1 0 -0.857605 -13.748986 0.851263 262 1 0 -2.471969 -14.485645 0.866293 263 1 0 -0.389713 -12.272742 2.631797 264 1 0 -3.456097 -9.801488 4.336855 265 1 0 -0.649084 -3.025867 0.877975 266 1 0 -1.689308 -2.639914 -1.347441 267 1 0 -3.998726 -5.437313 2.027898 268 1 0 -5.058930 -5.018207 -0.167736 269 1 0 -5.212211 -14.367411 2.204127 270 1 0 -6.930524 -15.240149 0.599640 271 1 0 -7.338857 -13.989753 -1.514460 272 1 0 -6.474031 -13.430314 -3.572028 273 1 0 -6.838497 -12.028775 -5.597485 274 1 0 -6.552122 -9.545700 -5.415822 275 1 0 -3.394094 -3.823512 -3.076435 276 1 0 -4.253330 -2.450831 -2.363539 277 1 0 -0.216807 -9.411995 5.932001 278 1 0 -1.963083 -9.700354 5.917032 279 1 0 -6.166504 -11.507168 3.285480 280 1 0 -5.637866 -9.831359 3.522398 281 1 0 -5.923729 -10.461155 1.888230 282 1 0 -1.199957 3.896132 -0.335684 283 1 0 0.242142 4.273568 0.614456 284 1 0 -9.366323 8.541893 5.007651 285 1 0 -9.842858 6.866775 5.332685 --------------------------------------------------------------------- SCF Done: -7466.003405273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 1 Item Value Threshold Converged? Maximum Force 0.000133 0.000100 NO RMS Force 0.000021 0.000030 YES Maximum Displacement 0.002268 0.001000 NO RMS Displacement 0.000247 0.000600 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.674775 7.919615 0.284114 2 6 0 -6.619383 7.021462 0.258019 3 6 0 -7.417480 6.062932 0.223260 4 6 0 -8.130540 4.969278 0.205218 5 6 0 -8.692135 3.853267 0.204697 6 6 0 -9.132835 2.623818 0.211864 7 6 0 -9.411871 1.406316 0.223765 8 6 0 -9.541001 0.106736 0.243167 9 6 0 -9.507773 -1.141676 0.268465 10 6 0 -9.307025 -2.431826 0.301190 11 6 0 -8.955843 -3.629982 0.335672 12 6 0 -8.426980 -4.823565 0.373455 13 6 0 -7.765688 -5.882757 0.400248 14 6 0 -6.918112 -6.876726 0.411562 15 6 0 -5.963900 -7.682008 0.399036 16 6 0 -4.863002 -8.381682 0.376188 17 6 0 -3.743433 -8.929383 0.339481 18 6 0 -2.515715 -9.364317 0.273926 19 6 0 -1.300359 -9.637292 0.197341 20 6 0 0.000383 -9.735951 0.132726 21 6 0 1.246451 -9.657727 0.087851 22 6 0 2.524920 -9.393311 0.043953 23 6 0 3.701504 -8.976054 0.001287 24 6 0 4.859313 -8.373001 -0.042995 25 6 0 5.877368 -7.650507 -0.084322 26 6 0 6.829967 -6.757773 -0.125396 27 6 0 7.616883 -5.788414 -0.160909 28 6 0 8.301517 -4.676474 -0.194095 29 6 0 8.809473 -3.535687 -0.227172 30 6 0 9.184438 -2.285432 -0.275568 31 6 0 9.381359 -1.054304 -0.334215 32 6 0 9.447442 0.246929 -0.392387 33 6 0 9.389912 1.491485 -0.436805 34 6 0 9.211869 2.783082 -0.475809 35 6 0 8.901418 3.992123 -0.491827 36 6 0 8.395936 5.196291 -0.466547 37 6 0 7.754568 6.266906 -0.415898 38 6 0 6.936241 7.282436 -0.347749 39 6 0 6.029563 8.138550 -0.276001 40 6 0 4.968452 8.895322 -0.193774 41 6 0 3.863181 9.471378 -0.111269 42 6 0 2.636074 9.909249 -0.022223 43 6 0 1.414774 10.158268 0.062979 44 6 0 0.113896 10.236013 0.146409 45 6 0 -1.127927 10.114859 0.204709 46 6 0 -2.394608 9.800596 0.244709 47 6 0 -3.545563 9.316907 0.267972 48 6 0 -4.674656 8.664251 0.285836 49 6 0 15.059733 0.879278 -0.421099 50 6 0 13.759705 0.731562 0.072714 51 6 0 13.387677 1.251791 1.416411 52 6 0 14.311778 1.261167 2.466003 53 7 0 12.131633 1.697630 1.562207 54 6 0 11.749255 2.170973 2.754519 55 6 0 12.614792 2.223623 3.851228 56 6 0 13.913187 1.757818 3.699591 57 6 0 15.354872 0.380374 -1.682398 58 6 0 14.351981 -0.242071 -2.412202 59 6 0 13.075598 -0.340468 -1.850937 60 7 0 12.788737 0.132170 -0.632163 61 6 0 10.336056 2.630679 2.868680 62 6 0 11.954713 -0.971685 -2.605146 63 6 0 11.779983 -2.363869 -2.571265 64 6 0 10.705124 -2.929577 -3.245592 65 6 0 9.799533 -2.125582 -3.938878 66 6 0 9.969132 -0.744238 -3.969551 67 6 0 11.053270 -0.161581 -3.307678 68 6 0 9.307515 1.684614 2.973938 69 6 0 7.977568 2.109505 3.021966 70 6 0 7.681952 3.469297 2.976630 71 6 0 8.709249 4.408621 2.886833 72 6 0 10.035891 4.001870 2.825657 73 8 0 6.418941 3.995500 2.994888 74 8 0 8.772516 -2.799677 -4.541822 75 6 0 12.707036 -3.231811 -1.764500 76 6 0 11.242170 1.329831 -3.352542 77 6 0 11.126717 5.024336 2.650887 78 6 0 9.622860 0.215573 3.044052 79 8 0 3.983321 0.468125 -1.786851 80 6 0 7.754319 -2.054154 -5.201707 81 6 0 5.305619 3.110863 3.063174 82 6 0 6.798563 -1.353915 -4.261942 83 6 0 4.964735 -0.102357 -2.576987 84 6 0 6.848423 -1.557544 -2.885082 85 6 0 5.945615 -0.927995 -2.037089 86 6 0 4.893406 0.110265 -3.949998 87 6 0 5.815769 -0.511212 -4.783426 88 6 0 4.379016 1.077683 -0.608976 89 6 0 5.007475 2.391209 1.766601 90 6 0 3.660919 0.788422 0.546311 91 6 0 3.984547 1.442539 1.729581 92 6 0 5.707816 2.672271 0.595874 93 6 0 5.408129 2.013100 -0.589800 94 6 0 -5.926606 9.949252 -5.192033 95 6 0 -5.955337 9.813250 -3.800705 96 6 0 -7.016643 10.463170 -2.985491 97 6 0 -7.523552 11.717024 -3.339555 98 7 0 -7.434091 9.798972 -1.897065 99 6 0 -8.362675 10.365512 -1.117269 100 6 0 -8.921114 11.615281 -1.401641 101 6 0 -8.492763 12.296543 -2.532071 102 6 0 -4.907256 9.324754 -5.898412 103 6 0 -3.952831 8.594888 -5.203876 104 6 0 -4.053942 8.506291 -3.811866 105 7 0 -5.038819 9.104186 -3.129284 106 6 0 -8.778710 9.604864 0.095669 107 6 0 -3.071394 7.731266 -3.006116 108 6 0 -1.755978 8.201494 -2.850598 109 6 0 -0.875660 7.499734 -2.036356 110 6 0 -1.291882 6.352307 -1.364503 111 6 0 -2.590677 5.876955 -1.526943 112 6 0 -3.483900 6.559273 -2.355235 113 6 0 -8.201007 9.908628 1.335467 114 6 0 -8.552318 9.164557 2.464890 115 6 0 -9.481337 8.133962 2.355820 116 6 0 -10.063838 7.843027 1.120869 117 6 0 -9.713691 8.563625 -0.014157 118 8 0 -9.879959 7.332955 3.390502 119 8 0 -0.345501 5.781776 -0.555815 120 6 0 -1.301312 9.484612 -3.495792 121 6 0 -4.872169 6.015187 -2.557485 122 6 0 -10.288537 8.190897 -1.352992 123 6 0 -7.180939 11.007926 1.461358 124 8 0 -3.780299 6.002080 4.861058 125 6 0 -0.714665 4.679612 0.263008 126 6 0 -9.253937 7.502649 4.662334 127 6 0 -1.574921 5.054186 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3.496820 208 1 0 11.716484 4.809295 1.752224 209 1 0 8.714736 -0.386973 2.959887 210 1 0 10.309956 -0.080564 2.245828 211 1 0 10.109082 -0.032206 3.996107 212 1 0 14.536650 -0.638185 -3.406732 213 1 0 16.353360 0.489823 -2.096509 214 1 0 15.815195 1.403288 0.155872 215 1 0 15.310384 0.858238 2.329272 216 1 0 14.604391 1.765780 4.537814 217 1 0 12.258767 2.609828 4.802033 218 1 0 6.494348 3.417926 0.607558 219 1 0 5.961834 2.229552 -1.498818 220 1 0 3.429023 1.208067 2.635766 221 1 0 2.863227 0.053549 0.506068 222 1 0 -0.542605 -8.777696 2.692018 223 1 0 -0.842739 -6.579394 1.588790 224 1 0 -2.336299 -4.940508 5.255310 225 1 0 -2.090284 -7.161347 6.349618 226 1 0 -7.562265 -5.260932 -2.787494 227 1 0 -3.330779 -5.957570 -2.635858 228 1 0 7.190404 1.364444 3.059871 229 1 0 8.446562 5.461271 2.834682 230 1 0 9.253683 -0.101203 -4.470138 231 1 0 10.535252 -4.002198 -3.221766 232 1 0 4.462594 3.759371 3.329000 233 1 0 5.437557 2.390958 3.886091 234 1 0 8.198632 -1.339503 -5.911965 235 1 0 7.213116 -2.803604 -5.791209 236 1 0 -1.536462 7.174124 1.092208 237 1 0 -2.916809 7.727380 3.080381 238 1 0 -1.789766 3.007002 2.089175 239 1 0 -3.130903 3.577597 4.106850 240 1 0 -5.524321 5.258685 2.938110 241 1 0 -4.963213 7.530629 6.532322 242 1 0 -7.912289 5.888296 2.914758 243 1 0 -7.350084 8.214826 6.471171 244 1 0 -10.775131 7.024050 1.061344 245 1 0 -8.058454 9.377344 3.406083 246 1 0 -9.673869 12.032852 -0.739184 247 1 0 -8.899584 13.273917 -2.776486 248 1 0 -7.140501 12.241102 -4.209619 249 1 0 -6.703374 10.502001 -5.711356 250 1 0 -4.866781 9.395617 -6.981843 251 1 0 -3.147445 8.082092 -5.721443 252 1 0 -5.631496 6.766333 -2.322929 253 1 0 -5.022343 5.721060 -3.603752 254 1 0 -5.045063 5.138084 -1.928607 255 1 0 0.138934 7.854145 -1.878257 256 1 0 -2.937614 4.996035 -0.997881 257 1 0 -7.651355 11.996400 1.392448 258 1 0 -6.659708 10.947934 2.420322 259 1 0 -6.436628 10.950348 0.660184 260 1 0 -2.126967 -13.158030 -0.237733 261 1 0 -0.857838 -13.749381 0.854346 262 1 0 -2.473054 -14.484257 0.867858 263 1 0 -0.389483 -12.271000 2.633304 264 1 0 -3.455797 -9.798968 4.337175 265 1 0 -0.649026 -3.024956 0.874198 266 1 0 -1.689058 -2.640715 -1.351561 267 1 0 -3.999154 -5.435110 2.025829 268 1 0 -5.059301 -5.017176 -0.170081 269 1 0 -5.212376 -14.365753 2.206604 270 1 0 -6.929794 -15.239951 0.601617 271 1 0 -7.338111 -13.990041 -1.512765 272 1 0 -6.471761 -13.431622 -3.570946 273 1 0 -6.837356 -12.030778 -5.596662 274 1 0 -6.552483 -9.547293 -5.415413 275 1 0 -3.394466 -3.824391 -3.079323 276 1 0 -4.253704 -2.451226 -2.367421 277 1 0 -0.216849 -9.408129 5.932123 278 1 0 -1.962926 -9.696861 5.917454 279 1 0 -6.166443 -11.505370 3.286948 280 1 0 -5.637647 -9.829534 3.523166 281 1 0 -5.923731 -10.459984 1.889281 282 1 0 -1.201398 3.894912 -0.336698 283 1 0 0.240515 4.271659 0.613937 284 1 0 -9.366365 8.541995 5.008259 285 1 0 -9.844253 6.867244 5.332950 --------------------------------------------------------------------- SCF Done: -7466.003408072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 2 Item Value Threshold Converged? Energy change -0.000003 0.000001 NO Maximum Force 0.000061 0.000100 YES RMS Force 0.000012 0.000030 YES Maximum Displacement 0.005663 0.001000 NO RMS Displacement 0.000557 0.000600 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.676554 7.920330 0.285466 2 6 0 -6.621747 7.022866 0.258736 3 6 0 -7.420655 6.064987 0.223181 4 6 0 -8.134173 4.971663 0.204224 5 6 0 -8.695735 3.855577 0.202838 6 6 0 -9.135905 2.625935 0.209160 7 6 0 -9.414135 1.408191 0.220486 8 6 0 -9.542411 0.108538 0.239581 9 6 0 -9.508420 -1.139901 0.264845 10 6 0 -9.306974 -2.429910 0.297810 11 6 0 -8.955283 -3.627953 0.332780 12 6 0 -8.426083 -4.821314 0.371285 13 6 0 -7.764809 -5.880537 0.398754 14 6 0 -6.917361 -6.874528 0.410706 15 6 0 -5.963375 -7.680156 0.398713 16 6 0 -4.862796 -8.380285 0.376351 17 6 0 -3.743233 -8.928104 0.340014 18 6 0 -2.515607 -9.363200 0.274697 19 6 0 -1.300206 -9.636216 0.198185 20 6 0 0.000512 -9.734974 0.133498 21 6 0 1.246580 -9.656741 0.088367 22 6 0 2.525037 -9.392365 0.044007 23 6 0 3.701648 -8.975237 0.000973 24 6 0 4.859576 -8.372431 -0.043554 25 6 0 5.877852 -7.650262 -0.084973 26 6 0 6.830831 -6.757950 -0.126054 27 6 0 7.618186 -5.788939 -0.161553 28 6 0 8.303200 -4.677256 -0.194665 29 6 0 8.811726 -3.536676 -0.227495 30 6 0 9.187075 -2.286545 -0.275590 31 6 0 9.383766 -1.055350 -0.334097 32 6 0 9.449649 0.245847 -0.392126 33 6 0 9.392357 1.490395 -0.436366 34 6 0 9.214858 2.781980 -0.475205 35 6 0 8.904592 3.991108 -0.491185 36 6 0 8.398607 5.194993 -0.465987 37 6 0 7.756519 6.265199 -0.415476 38 6 0 6.937844 7.280398 -0.347489 39 6 0 6.030813 8.136142 -0.275777 40 6 0 4.969239 8.892281 -0.193473 41 6 0 3.863664 9.467806 -0.110800 42 6 0 2.636389 9.905213 -0.021481 43 6 0 1.415058 10.154071 0.064034 44 6 0 0.114209 10.232091 0.147792 45 6 0 -1.127661 10.111604 0.206342 46 6 0 -2.394598 9.798403 0.246525 47 6 0 -3.546080 9.315839 0.269792 48 6 0 -4.675815 8.664223 0.287526 49 6 0 15.060974 0.880478 -0.421387 50 6 0 13.761049 0.732016 0.072335 51 6 0 13.388910 1.251486 1.416457 52 6 0 14.312777 1.260016 2.466261 53 7 0 12.132982 1.697146 1.562218 54 6 0 11.750403 2.169764 2.754692 55 6 0 12.615641 2.222024 3.851654 56 6 0 13.914057 1.755687 3.700232 57 6 0 15.356797 0.381239 -1.682483 58 6 0 14.354172 -0.242284 -2.412141 59 6 0 13.077800 -0.340722 -1.850932 60 7 0 12.790470 0.132285 -0.632486 61 6 0 10.337159 2.629590 2.869073 62 6 0 11.957010 -0.972411 -2.605260 63 6 0 11.782698 -2.364707 -2.571211 64 6 0 10.708063 -2.930792 -3.245498 65 6 0 9.802093 -2.127208 -3.938777 66 6 0 9.971418 -0.745786 -3.969676 67 6 0 11.055436 -0.162731 -3.308009 68 6 0 9.308450 1.683861 2.974206 69 6 0 7.978654 2.109196 3.022079 70 6 0 7.683202 3.469040 2.976776 71 6 0 8.710872 4.408021 2.887203 72 6 0 10.037359 4.000999 2.826280 73 8 0 6.420262 3.995416 2.994717 74 8 0 8.774945 -2.801477 -4.541312 75 6 0 12.710082 -3.232201 -1.764427 76 6 0 11.243764 1.328740 -3.353119 77 6 0 11.128528 5.022956 2.651161 78 6 0 9.623168 0.214592 3.044172 79 8 0 3.985764 0.467829 -1.787591 80 6 0 7.756748 -2.055983 -5.201389 81 6 0 5.306724 3.110905 3.062618 82 6 0 6.801381 -1.355094 -4.261786 83 6 0 4.967334 -0.102826 -2.577384 84 6 0 6.850605 -1.558867 -2.884849 85 6 0 5.947751 -0.929008 -2.037165 86 6 0 4.896661 0.109864 -3.950365 87 6 0 5.819089 -0.511946 -4.783498 88 6 0 4.380891 1.077614 -0.609648 89 6 0 5.008957 2.391333 1.766029 90 6 0 3.662073 0.789071 0.545352 91 6 0 3.985521 1.443157 1.728683 92 6 0 5.709862 2.671968 0.595456 93 6 0 5.410409 2.012659 -0.590179 94 6 0 -5.928936 9.949358 -5.190554 95 6 0 -5.956482 9.814411 -3.799153 96 6 0 -7.016723 10.465724 -2.983213 97 6 0 -7.523194 11.719672 -3.337528 98 7 0 -7.433973 9.802172 -1.894513 99 6 0 -8.362500 10.368935 -1.114902 100 6 0 -8.920695 11.618775 -1.399426 101 6 0 -8.492204 12.299797 -2.530151 102 6 0 -4.910489 9.323767 -5.897389 103 6 0 -3.955889 8.593811 -5.202799 104 6 0 -4.056185 8.506395 -3.810740 105 7 0 -5.040085 9.105380 -3.127766 106 6 0 -8.779057 9.608137 0.097997 107 6 0 -3.073719 7.730806 -3.004975 108 6 0 -1.758162 8.200398 -2.849334 109 6 0 -0.877981 7.497824 -2.035597 110 6 0 -1.294504 6.350134 -1.364319 111 6 0 -2.593743 5.875655 -1.526833 112 6 0 -3.486728 6.558809 -2.354667 113 6 0 -8.201023 9.910731 1.337876 114 6 0 -8.552757 9.166272 2.466831 115 6 0 -9.482700 8.136430 2.357362 116 6 0 -10.065409 7.846635 1.122267 117 6 0 -9.714863 8.567652 -0.012379 118 8 0 -9.882108 7.335369 3.391764 119 8 0 -0.348533 5.778403 -0.555990 120 6 0 -1.303079 9.483381 -3.494407 121 6 0 -4.875465 6.015617 -2.556599 122 6 0 -10.290042 8.196114 -1.351357 123 6 0 -7.179848 11.009023 1.464099 124 8 0 -3.784718 5.992607 4.860751 125 6 0 -0.718352 4.675500 0.261677 126 6 0 -9.255589 7.503447 4.663659 127 6 0 -1.578710 5.048827 1.449416 128 6 0 -3.098152 5.672809 3.695467 129 6 0 -1.897774 6.374117 1.739131 130 6 0 -2.666707 6.689197 2.853568 131 6 0 -2.786305 4.345468 3.430023 132 6 0 -2.034111 4.040348 2.300628 133 6 0 -5.111388 6.348761 4.746183 134 6 0 -7.802325 7.090068 4.687186 135 6 0 -5.625129 7.171948 5.746526 136 6 0 -6.961464 7.545363 5.704280 137 6 0 -7.274575 6.252316 3.709243 138 6 0 -5.932752 5.889418 3.720106 139 6 0 -6.383375 -12.353057 -3.514566 140 6 0 -6.036471 -11.721545 -2.315842 141 6 0 -5.828519 -12.503275 -1.066684 142 6 0 -6.575068 -13.657709 -0.810876 143 7 0 -4.912714 -12.034989 -0.205437 144 6 0 -4.710838 -12.696315 0.940242 145 6 0 -5.409907 -13.861665 1.267942 146 6 0 -6.356042 -14.344979 0.375106 147 6 0 -6.577597 -11.571991 -4.646009 148 6 0 -6.420517 -10.196129 -4.551272 149 6 0 -6.060567 -9.644415 -3.318188 150 7 0 -5.875148 -10.394507 -2.225086 151 6 0 -3.703482 -12.124057 1.879740 152 6 0 -5.848266 -8.178709 -3.157913 153 6 0 -6.948223 -7.308502 -3.090286 154 6 0 -6.729683 -5.953794 -2.873605 155 6 0 -5.435371 -5.460887 -2.711340 156 6 0 -4.342623 -6.320684 -2.789758 157 6 0 -4.544341 -7.683589 -3.017275 158 6 0 -4.096664 -11.148220 2.804564 159 6 0 -3.146833 -10.579831 3.657878 160 6 0 -1.821239 -11.000173 3.597514 161 6 0 -1.434527 -11.974205 2.675797 162 6 0 -2.363856 -12.536587 1.809802 163 8 0 -0.814193 -10.520585 4.390379 164 8 0 -5.355417 -4.119056 -2.455259 165 6 0 -8.356696 -7.831976 -3.187625 166 6 0 -3.362353 -8.609264 -3.106380 167 6 0 -1.926321 -13.537225 0.775246 168 6 0 -5.531795 -10.704562 2.883256 169 8 0 -1.688185 -4.366089 2.815492 170 6 0 -4.073697 -3.527996 -2.271092 171 6 0 -1.098632 -9.445279 5.281358 172 6 0 -3.447399 -3.809279 -0.922855 173 6 0 -2.264339 -4.244884 1.562492 174 6 0 -4.087182 -4.587279 0.039181 175 6 0 -3.498515 -4.818320 1.276603 176 6 0 -1.610975 -3.459160 0.619015 177 6 0 -2.204282 -3.250942 -0.620416 178 6 0 -1.602186 -5.633258 3.362685 179 6 0 -1.299402 -8.116869 4.588469 180 6 0 -1.951264 -5.786484 4.700323 181 6 0 -1.805793 -7.030828 5.303028 182 6 0 -0.948925 -7.939624 3.251953 183 6 0 -1.108752 -6.708286 2.629853 184 1 0 -2.020338 10.290752 -3.310320 185 1 0 -0.331589 9.790214 -3.098342 186 1 0 -1.206002 9.382033 -4.581282 187 1 0 -11.089954 7.459157 -1.245820 188 1 0 -10.690189 9.071844 -1.874084 189 1 0 -9.509864 7.771089 -1.994136 190 1 0 10.384934 1.820690 -3.816845 191 1 0 11.376658 1.740648 -2.347493 192 1 0 12.140100 1.591966 -3.928388 193 1 0 12.412170 -4.282067 -1.818883 194 1 0 13.745788 -3.150007 -2.112943 195 1 0 12.702714 -2.925074 -0.711973 196 1 0 -3.317003 -9.090420 -4.091008 197 1 0 -2.425820 -8.069505 -2.944562 198 1 0 -3.434988 -9.409678 -2.363524 199 1 0 -8.578135 -8.218252 -4.189079 200 1 0 -8.513801 -8.658071 -2.485053 201 1 0 -9.080327 -7.044841 -2.961431 202 1 0 5.767465 -0.337826 -5.856701 203 1 0 7.600051 -2.220981 -2.466774 204 1 0 5.996546 -1.085632 -0.963412 205 1 0 4.123984 0.760485 -4.347378 206 1 0 10.709725 6.027700 2.555309 207 1 0 11.825727 5.022239 3.496439 208 1 0 11.717495 4.807551 1.752032 209 1 0 8.714830 -0.387532 2.959367 210 1 0 10.310623 -0.081676 2.246326 211 1 0 10.108728 -0.033449 3.996508 212 1 0 14.539081 -0.639144 -3.406310 213 1 0 16.355241 0.491308 -2.096467 214 1 0 15.816024 1.405207 0.155485 215 1 0 15.311060 0.856132 2.329849 216 1 0 14.605419 1.763737 4.538293 217 1 0 12.259102 2.607264 4.802640 218 1 0 6.496447 3.417583 0.607455 219 1 0 5.964997 2.228770 -1.498739 220 1 0 3.429402 1.209343 2.634660 221 1 0 2.863973 0.054648 0.504709 222 1 0 -0.543458 -8.773904 2.690704 223 1 0 -0.843120 -6.576780 1.584821 224 1 0 -2.336817 -4.933258 5.249232 225 1 0 -2.090845 -7.152884 6.346352 226 1 0 -7.562861 -5.261973 -2.790756 227 1 0 -3.331374 -5.958421 -2.639430 228 1 0 7.191203 1.364417 3.059692 229 1 0 8.448384 5.460741 2.834964 230 1 0 9.255560 -0.103044 -4.470048 231 1 0 10.538187 -4.003419 -3.221261 232 1 0 4.463766 3.759452 3.328596 233 1 0 5.438260 2.391138 3.885739 234 1 0 8.201158 -1.341864 -5.912116 235 1 0 7.215334 -2.805622 -5.790459 236 1 0 -1.542075 7.168861 1.092430 237 1 0 -2.922709 7.719926 3.081005 238 1 0 -1.792197 3.000961 2.086788 239 1 0 -3.133326 3.569250 4.104977 240 1 0 -5.529809 5.255507 2.936409 241 1 0 -4.964909 7.521544 6.533820 242 1 0 -7.916928 5.888855 2.914323 243 1 0 -7.350531 8.210052 6.473430 244 1 0 -10.777262 7.028154 1.062382 245 1 0 -8.058646 9.377903 3.408157 246 1 0 -9.673707 12.036310 -0.737239 247 1 0 -8.898346 13.277477 -2.774404 248 1 0 -7.140402 12.243153 -4.208092 249 1 0 -6.705772 10.502326 -5.709544 250 1 0 -4.870892 9.393647 -6.980887 251 1 0 -3.150993 8.080315 -5.720408 252 1 0 -5.634638 6.766831 -2.321800 253 1 0 -5.025785 5.721784 -3.602945 254 1 0 -5.048559 5.138418 -1.927912 255 1 0 0.136692 7.851973 -1.877382 256 1 0 -2.941007 4.994752 -0.997975 257 1 0 -7.648684 11.998198 1.394796 258 1 0 -6.659129 10.948317 2.423308 259 1 0 -6.435258 10.950110 0.663251 260 1 0 -2.123325 -13.155381 -0.233442 261 1 0 -0.858088 -13.750018 0.861376 262 1 0 -2.475189 -14.480907 0.870871 263 1 0 -0.389106 -12.266948 2.636930 264 1 0 -3.455801 -9.793910 4.338266 265 1 0 -0.648376 -3.022796 0.865876 266 1 0 -1.689091 -2.640515 -1.359811 267 1 0 -3.999266 -5.430446 2.021237 268 1 0 -5.059955 -5.014155 -0.174790 269 1 0 -5.211545 -14.363093 2.210961 270 1 0 -6.928350 -15.239223 0.605703 271 1 0 -7.334911 -13.991679 -1.510355 272 1 0 -6.467524 -13.433954 -3.568477 273 1 0 -6.834690 -12.034568 -5.594879 274 1 0 -6.553341 -9.550232 -5.414385 275 1 0 -3.395054 -3.825725 -3.085879 276 1 0 -4.254086 -2.451798 -2.375346 277 1 0 -0.217416 -9.399052 5.932145 278 1 0 -1.963060 -9.688820 5.918261 279 1 0 -6.166605 -11.501660 3.289683 280 1 0 -5.637579 -9.825765 3.524602 281 1 0 -5.923838 -10.457518 1.891231 282 1 0 -1.205099 3.891695 -0.339216 283 1 0 0.236587 4.266746 0.612321 284 1 0 -9.366323 8.542797 5.010105 285 1 0 -9.847060 6.868798 5.333984 --------------------------------------------------------------------- SCF Done: -7466.003411203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 3 Item Value Threshold Converged? Energy change -0.000003 0.000001 NO Maximum Force 0.000093 0.000100 YES RMS Force 0.000014 0.000030 YES Maximum Displacement 0.004414 0.001000 NO RMS Displacement 0.000399 0.000600 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.677791 7.920724 0.286401 2 6 0 -6.623383 7.023711 0.259563 3 6 0 -7.422840 6.066295 0.223790 4 6 0 -8.136650 4.973190 0.204555 5 6 0 -8.698185 3.857089 0.202903 6 6 0 -9.138014 2.627348 0.208943 7 6 0 -9.415698 1.409476 0.220083 8 6 0 -9.543383 0.109788 0.239067 9 6 0 -9.508837 -1.138641 0.264268 10 6 0 -9.306862 -2.428541 0.297227 11 6 0 -8.954775 -3.626474 0.332273 12 6 0 -8.425280 -4.819674 0.370937 13 6 0 -7.763990 -5.878900 0.398546 14 6 0 -6.916594 -6.872909 0.410614 15 6 0 -5.962788 -7.678764 0.398718 16 6 0 -4.862474 -8.379280 0.376450 17 6 0 -3.742976 -8.927255 0.340178 18 6 0 -2.515445 -9.362555 0.274852 19 6 0 -1.300068 -9.635637 0.198262 20 6 0 0.000625 -9.734475 0.133450 21 6 0 1.246691 -9.656210 0.088114 22 6 0 2.525130 -9.391826 0.043439 23 6 0 3.701758 -8.974742 0.000200 24 6 0 4.859749 -8.372070 -0.044404 25 6 0 5.878171 -7.650090 -0.085784 26 6 0 6.831405 -6.758049 -0.126767 27 6 0 7.619073 -5.789276 -0.162181 28 6 0 8.304373 -4.677773 -0.195186 29 6 0 8.813314 -3.537368 -0.227791 30 6 0 9.188963 -2.287323 -0.275636 31 6 0 9.385515 -1.056092 -0.334044 32 6 0 9.451313 0.245098 -0.391993 33 6 0 9.394218 1.489676 -0.436127 34 6 0 9.217053 2.781300 -0.474883 35 6 0 8.906829 3.990451 -0.490893 36 6 0 8.400355 5.194126 -0.465857 37 6 0 7.757655 6.263990 -0.415567 38 6 0 6.938650 7.278931 -0.347832 39 6 0 6.031336 8.134408 -0.276283 40 6 0 4.969456 8.890110 -0.194075 41 6 0 3.863711 9.465296 -0.111417 42 6 0 2.636355 9.902425 -0.022022 43 6 0 1.415025 10.151209 0.063655 44 6 0 0.114214 10.229437 0.147650 45 6 0 -1.127690 10.109393 0.206465 46 6 0 -2.394776 9.796869 0.246946 47 6 0 -3.546556 9.315038 0.270447 48 6 0 -4.676670 8.664114 0.288386 49 6 0 15.062088 0.880644 -0.420789 50 6 0 13.762095 0.731907 0.072678 51 6 0 13.389648 1.251180 1.416828 52 6 0 14.313345 1.259599 2.466756 53 7 0 12.133729 1.696943 1.562408 54 6 0 11.750950 2.169301 2.754927 55 6 0 12.615952 2.221231 3.852080 56 6 0 13.914523 1.755280 3.700691 57 6 0 15.358309 0.381391 -1.681784 58 6 0 14.355931 -0.242325 -2.411642 59 6 0 13.079444 -0.340842 -1.850747 60 7 0 12.791748 0.132068 -0.632350 61 6 0 10.337697 2.629182 2.869249 62 6 0 11.958924 -0.972900 -2.605207 63 6 0 11.784915 -2.365237 -2.570968 64 6 0 10.710422 -2.931631 -3.245206 65 6 0 9.804287 -2.128356 -3.938639 66 6 0 9.973350 -0.746903 -3.969741 67 6 0 11.057241 -0.163526 -3.308147 68 6 0 9.308891 1.683592 2.974280 69 6 0 7.979128 2.109088 3.021971 70 6 0 7.683787 3.468944 2.976594 71 6 0 8.711611 4.407801 2.887188 72 6 0 10.038045 4.000661 2.826436 73 8 0 6.420926 3.995422 2.994065 74 8 0 8.777088 -2.802880 -4.540767 75 6 0 12.712334 -3.232366 -1.763875 76 6 0 11.245194 1.327980 -3.353530 77 6 0 11.129346 5.022458 2.651353 78 6 0 9.623371 0.214267 3.044226 79 8 0 3.987605 0.467452 -1.788608 80 6 0 7.758823 -2.057658 -5.201107 81 6 0 5.307300 3.110970 3.061648 82 6 0 6.803476 -1.356363 -4.261819 83 6 0 4.969363 -0.103322 -2.578035 84 6 0 6.852214 -1.560061 -2.884848 85 6 0 5.949367 -0.929797 -2.037478 86 6 0 4.899142 0.109241 -3.951043 87 6 0 5.821601 -0.512948 -4.783859 88 6 0 4.382335 1.077430 -0.610664 89 6 0 5.009766 2.391465 1.765015 90 6 0 3.662952 0.789335 0.544089 91 6 0 3.986150 1.443486 1.727438 92 6 0 5.711247 2.671657 0.594676 93 6 0 5.412192 2.012096 -0.590913 94 6 0 -5.930343 9.947870 -5.189970 95 6 0 -5.957228 9.814077 -3.798468 96 6 0 -7.017121 10.466133 -2.982594 97 6 0 -7.523236 11.720093 -3.337349 98 7 0 -7.434197 9.803280 -1.893440 99 6 0 -8.362443 10.370655 -1.113944 100 6 0 -8.920353 11.620496 -1.398923 101 6 0 -8.491719 12.300990 -2.529920 102 6 0 -4.912615 9.321151 -5.896830 103 6 0 -3.958105 8.591174 -5.202114 104 6 0 -4.057820 8.504857 -3.809984 105 7 0 -5.040979 9.104998 -3.126915 106 6 0 -8.779321 9.610235 0.099080 107 6 0 -3.075499 7.729082 -3.004162 108 6 0 -1.759811 8.198241 -2.848651 109 6 0 -0.879845 7.495531 -2.034788 110 6 0 -1.296701 6.348058 -1.363384 111 6 0 -2.596074 5.873917 -1.525932 112 6 0 -3.488907 6.557340 -2.353679 113 6 0 -8.200993 9.912396 1.338929 114 6 0 -8.553080 9.168063 2.467848 115 6 0 -9.483770 8.138883 2.358396 116 6 0 -10.066566 7.849395 1.123293 117 6 0 -9.715684 8.570269 -0.011336 118 8 0 -9.883824 7.338195 3.392798 119 8 0 -0.350991 5.776097 -0.554977 120 6 0 -1.304434 9.480933 -3.494022 121 6 0 -4.877859 6.014615 -2.555299 122 6 0 -10.291058 8.199026 -1.350288 123 6 0 -7.179075 11.010007 1.465032 124 8 0 -3.788237 5.987546 4.861276 125 6 0 -0.721048 4.672886 0.262168 126 6 0 -9.256995 7.505692 4.664610 127 6 0 -1.581635 5.045689 1.449865 128 6 0 -3.101622 5.668503 3.695865 129 6 0 -1.901557 6.370734 1.739680 130 6 0 -2.670746 6.685249 2.854108 131 6 0 -2.788898 4.341387 3.430315 132 6 0 -2.036357 4.036840 2.301013 133 6 0 -5.114251 6.345984 4.746621 134 6 0 -7.804202 7.090805 4.687843 135 6 0 -5.626963 7.169350 5.747331 136 6 0 -6.962799 7.544554 5.705176 137 6 0 -7.277504 6.252741 3.709586 138 6 0 -5.936158 5.888168 3.720299 139 6 0 -6.382671 -12.353146 -3.513646 140 6 0 -6.036122 -11.721341 -2.314985 141 6 0 -5.827818 -12.502813 -1.065692 142 6 0 -6.574345 -13.657216 -0.809652 143 7 0 -4.912266 -12.034128 -0.204439 144 6 0 -4.710504 -12.695162 0.941447 145 6 0 -5.409600 -13.860379 1.269438 146 6 0 -6.355696 -14.343957 0.376690 147 6 0 -6.577175 -11.572336 -4.645206 148 6 0 -6.420577 -10.196395 -4.550677 149 6 0 -6.060535 -9.644442 -3.317741 150 7 0 -5.875097 -10.394259 -2.224463 151 6 0 -3.703295 -12.122610 1.880932 152 6 0 -5.848560 -8.178631 -3.157916 153 6 0 -6.948523 -7.308463 -3.090584 154 6 0 -6.730030 -5.953611 -2.874681 155 6 0 -5.435724 -5.460504 -2.712999 156 6 0 -4.342945 -6.320301 -2.791246 157 6 0 -4.544633 -7.683340 -3.017886 158 6 0 -4.096600 -11.146526 2.805445 159 6 0 -3.146821 -10.577710 3.658504 160 6 0 -1.821125 -10.997802 3.598201 161 6 0 -1.434348 -11.972169 2.676876 162 6 0 -2.363620 -12.535006 1.811116 163 8 0 -0.814174 -10.517746 4.390850 164 8 0 -5.355727 -4.118503 -2.457891 165 6 0 -8.356947 -7.832007 -3.187947 166 6 0 -3.362554 -8.608922 -3.106772 167 6 0 -1.925930 -13.535748 0.776750 168 6 0 -5.531756 -10.702971 2.884000 169 8 0 -1.686910 -4.364079 2.811922 170 6 0 -4.073961 -3.527326 -2.274142 171 6 0 -1.098565 -9.441751 5.281010 172 6 0 -3.447376 -3.808123 -0.925964 173 6 0 -2.263462 -4.243266 1.559087 174 6 0 -4.087193 -4.585263 0.036735 175 6 0 -3.498083 -4.816119 1.273989 176 6 0 -1.610045 -3.458388 0.614934 177 6 0 -2.203766 -3.250429 -0.624331 178 6 0 -1.601430 -5.630938 3.359903 179 6 0 -1.299086 -8.113804 4.587236 180 6 0 -1.950241 -5.783157 4.697713 181 6 0 -1.805041 -7.027170 5.301188 182 6 0 -0.948904 -7.937575 3.250507 183 6 0 -1.108594 -6.706628 2.627632 184 1 0 -2.021430 10.288572 -3.310032 185 1 0 -0.332751 9.787624 -3.098324 186 1 0 -1.207665 9.379309 -4.580906 187 1 0 -11.091625 7.462775 -1.244785 188 1 0 -10.690412 9.075003 -1.873214 189 1 0 -9.511203 7.773243 -1.992968 190 1 0 10.386049 1.819641 -3.816980 191 1 0 11.378577 1.740204 -2.348091 192 1 0 12.141182 1.591321 -3.929294 193 1 0 12.414700 -4.282323 -1.818098 194 1 0 13.748111 -3.150042 -2.112133 195 1 0 12.704721 -2.925016 -0.711477 196 1 0 -3.317236 -9.090393 -4.091253 197 1 0 -2.426121 -8.068977 -2.945077 198 1 0 -3.435130 -9.409226 -2.363809 199 1 0 -8.578279 -8.218774 -4.189240 200 1 0 -8.514166 -8.657837 -2.485073 201 1 0 -9.080694 -7.044857 -2.962177 202 1 0 5.770480 -0.338849 -5.857091 203 1 0 7.601321 -2.222360 -2.466475 204 1 0 5.997659 -1.086560 -0.963722 205 1 0 4.126661 0.759916 -4.348352 206 1 0 10.710776 6.027345 2.555981 207 1 0 11.826933 5.021330 3.496312 208 1 0 11.717912 4.807185 1.751919 209 1 0 8.714977 -0.387694 2.958932 210 1 0 10.311180 -0.082020 2.246684 211 1 0 10.108419 -0.033882 3.996788 212 1 0 14.541084 -0.639198 -3.405759 213 1 0 16.356814 0.491705 -2.095554 214 1 0 15.816946 1.405456 0.156275 215 1 0 15.311963 0.856570 2.330222 216 1 0 14.605589 1.762559 4.539002 217 1 0 12.259323 2.606693 4.802943 218 1 0 6.498114 3.416958 0.606989 219 1 0 5.967354 2.227953 -1.499185 220 1 0 3.429571 1.210081 2.633239 221 1 0 2.864804 0.054952 0.503250 222 1 0 -0.544077 -8.772409 2.689619 223 1 0 -0.843077 -6.575781 1.582488 224 1 0 -2.335378 -4.929468 5.246193 225 1 0 -2.090019 -7.148582 6.344605 226 1 0 -7.563202 -5.261754 -2.792079 227 1 0 -3.331700 -5.957925 -2.641177 228 1 0 7.191550 1.364437 3.059767 229 1 0 8.449206 5.460542 2.834849 230 1 0 9.257575 -0.104430 -4.470578 231 1 0 10.540696 -4.004280 -3.220787 232 1 0 4.464367 3.759557 3.327615 233 1 0 5.438632 2.391212 3.884825 234 1 0 8.203223 -1.343899 -5.912200 235 1 0 7.217425 -2.807598 -5.789810 236 1 0 -1.546115 7.165764 1.093177 237 1 0 -2.927206 7.715838 3.081673 238 1 0 -1.793625 2.997634 2.087219 239 1 0 -3.135471 3.564898 4.105183 240 1 0 -5.534113 5.253699 2.936575 241 1 0 -4.966380 7.517600 6.534917 242 1 0 -7.920391 5.890320 2.914623 243 1 0 -7.351140 8.209239 6.474695 244 1 0 -10.778846 7.031283 1.063416 245 1 0 -8.058941 9.379337 3.409257 246 1 0 -9.672923 12.038636 -0.736620 247 1 0 -8.897858 13.278544 -2.774673 248 1 0 -7.140310 12.243141 -4.208115 249 1 0 -6.707310 10.500631 -5.708989 250 1 0 -4.873442 9.390235 -6.980397 251 1 0 -3.153778 8.076752 -5.719698 252 1 0 -5.636854 6.766029 -2.320603 253 1 0 -5.028313 5.720581 -3.601576 254 1 0 -5.051122 5.137585 -1.926420 255 1 0 0.134898 7.849507 -1.876610 256 1 0 -2.943616 4.993322 -0.996739 257 1 0 -7.646995 11.999544 1.394921 258 1 0 -6.658834 10.949371 2.424503 259 1 0 -6.434177 10.949928 0.664545 260 1 0 -2.121200 -13.153248 -0.232050 261 1 0 -0.858054 -13.749825 0.864094 262 1 0 -2.476040 -14.478806 0.871194 263 1 0 -0.388887 -12.264802 2.638155 264 1 0 -3.455873 -9.791788 4.338854 265 1 0 -0.647100 -3.022405 0.861172 266 1 0 -1.688468 -2.640830 -1.364337 267 1 0 -3.998930 -5.427587 2.019099 268 1 0 -5.060275 -5.011706 -0.176700 269 1 0 -5.211633 -14.361216 2.212855 270 1 0 -6.927722 -15.238387 0.607262 271 1 0 -7.334301 -13.991252 -1.508976 272 1 0 -6.466210 -13.434098 -3.567465 273 1 0 -6.834218 -12.035152 -5.593973 274 1 0 -6.553614 -9.550660 -5.413875 275 1 0 -3.395506 -3.825299 -3.089000 276 1 0 -4.254458 -2.451186 -2.378825 277 1 0 -0.217363 -9.395136 5.931796 278 1 0 -1.962977 -9.684849 5.918119 279 1 0 -6.166603 -11.499937 3.290624 280 1 0 -5.637562 -9.823997 3.525104 281 1 0 -5.923826 -10.456219 1.891909 282 1 0 -1.207637 3.889379 -0.339242 283 1 0 0.233798 4.263977 0.612852 284 1 0 -9.366665 8.545156 5.011046 285 1 0 -9.849085 6.871677 5.334988 --------------------------------------------------------------------- SCF Done: -7466.003413046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 4 Item Value Threshold Converged? Energy change -0.000002 0.000001 NO Maximum Force 0.000100 0.000100 NO RMS Force 0.000014 0.000030 YES Maximum Displacement 0.012433 0.001000 NO RMS Displacement 0.001024 0.000600 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.681129 7.921802 0.288748 2 6 0 -6.627708 7.025885 0.262024 3 6 0 -7.428505 6.069615 0.226106 4 6 0 -8.142997 4.977009 0.206639 5 6 0 -8.704463 3.860887 0.204761 6 6 0 -9.143486 2.630911 0.210509 7 6 0 -9.419823 1.412742 0.221480 8 6 0 -9.546019 0.112961 0.240345 9 6 0 -9.510027 -1.135428 0.265355 10 6 0 -9.306639 -2.425059 0.298076 11 6 0 -8.953489 -3.622689 0.332965 12 6 0 -8.423165 -4.815481 0.371569 13 6 0 -7.761777 -5.874678 0.399082 14 6 0 -6.914448 -6.868716 0.410993 15 6 0 -5.961085 -7.675094 0.398952 16 6 0 -4.861442 -8.376607 0.376577 17 6 0 -3.742145 -8.925011 0.340199 18 6 0 -2.514865 -9.360897 0.274605 19 6 0 -1.299574 -9.634167 0.197631 20 6 0 0.001057 -9.733210 0.132383 21 6 0 1.247113 -9.654865 0.086467 22 6 0 2.525509 -9.390475 0.040978 23 6 0 3.702184 -8.973516 -0.002738 24 6 0 4.860344 -8.371196 -0.047440 25 6 0 5.879141 -7.649700 -0.088611 26 6 0 6.833028 -6.758349 -0.129231 27 6 0 7.621509 -5.790200 -0.164339 28 6 0 8.307572 -4.679162 -0.196991 29 6 0 8.817582 -3.539223 -0.228921 30 6 0 9.194007 -2.289386 -0.276018 31 6 0 9.390200 -1.058069 -0.334093 32 6 0 9.455771 0.243129 -0.391759 33 6 0 9.399114 1.487782 -0.435530 34 6 0 9.222643 2.779528 -0.473975 35 6 0 8.912413 3.988688 -0.490005 36 6 0 8.404601 5.191828 -0.465393 37 6 0 7.760273 6.260763 -0.415700 38 6 0 6.940342 7.275002 -0.348650 39 6 0 6.032280 8.129770 -0.277586 40 6 0 4.969646 8.884403 -0.195754 41 6 0 3.863503 9.458812 -0.113311 42 6 0 2.635970 9.895342 -0.023929 43 6 0 1.414649 10.144037 0.061976 44 6 0 0.113931 10.222859 0.146429 45 6 0 -1.128061 10.103944 0.205880 46 6 0 -2.395519 9.793112 0.247193 47 6 0 -3.548033 9.313120 0.271469 48 6 0 -4.679077 8.663927 0.290209 49 6 0 15.065113 0.881042 -0.419294 50 6 0 13.764917 0.731771 0.073553 51 6 0 13.391671 1.250840 1.417583 52 6 0 14.314767 1.258533 2.467993 53 7 0 12.135612 1.696611 1.562806 54 6 0 11.752225 2.168064 2.755531 55 6 0 12.616622 2.218945 3.853188 56 6 0 13.915242 1.753223 3.702092 57 6 0 15.362083 0.382092 -1.680183 58 6 0 14.360375 -0.241928 -2.410573 59 6 0 13.083639 -0.340990 -1.850411 60 7 0 12.795098 0.131623 -0.632045 61 6 0 10.339004 2.628132 2.869552 62 6 0 11.963860 -0.973873 -2.605210 63 6 0 11.790648 -2.366296 -2.570634 64 6 0 10.716423 -2.933425 -3.244674 65 6 0 9.809733 -2.130822 -3.938183 66 6 0 9.978208 -0.749331 -3.969895 67 6 0 11.061800 -0.165195 -3.308458 68 6 0 9.309989 1.682779 2.974257 69 6 0 7.980255 2.108510 3.021550 70 6 0 7.685165 3.468386 2.975933 71 6 0 8.713260 4.407062 2.887114 72 6 0 10.039622 3.999703 2.826711 73 8 0 6.422498 3.995123 2.992385 74 8 0 8.782818 -2.806070 -4.539869 75 6 0 12.718219 -3.232630 -1.762935 76 6 0 11.248937 1.326380 -3.354560 77 6 0 11.131135 5.021290 2.651920 78 6 0 9.624122 0.213408 3.044212 79 8 0 3.992504 0.465871 -1.791097 80 6 0 7.764401 -2.061598 -5.200881 81 6 0 5.308655 3.110853 3.059186 82 6 0 6.808943 -1.359605 -4.262291 83 6 0 4.974481 -0.105355 -2.579827 84 6 0 6.856560 -1.563350 -2.885293 85 6 0 5.953530 -0.932478 -2.038597 86 6 0 4.905603 0.107551 -3.952837 87 6 0 5.828261 -0.515232 -4.784979 88 6 0 4.386604 1.076068 -0.613120 89 6 0 5.011980 2.391213 1.762497 90 6 0 3.665671 0.789156 0.540960 91 6 0 3.987814 1.443869 1.724246 92 6 0 5.715079 2.670164 0.592850 93 6 0 5.417047 2.010039 -0.592695 94 6 0 -5.933218 9.941262 -5.189602 95 6 0 -5.958987 9.810680 -3.797798 96 6 0 -7.017922 10.465174 -2.982709 97 6 0 -7.523208 11.718870 -3.339531 98 7 0 -7.434940 9.804615 -1.892146 99 6 0 -8.362489 10.374130 -1.113350 100 6 0 -8.919290 11.623995 -1.400186 101 6 0 -8.490630 12.302072 -2.532572 102 6 0 -4.917032 9.311576 -5.895974 103 6 0 -3.963100 8.581616 -5.200557 104 6 0 -4.061539 8.498641 -3.808182 105 7 0 -5.043016 9.101947 -3.125375 106 6 0 -8.780276 9.615481 0.100363 107 6 0 -3.079835 7.722775 -3.001776 108 6 0 -1.763826 8.190956 -2.846637 109 6 0 -0.884587 7.488445 -2.031813 110 6 0 -1.302430 6.341938 -1.359479 111 6 0 -2.602065 5.868514 -1.521964 112 6 0 -3.494349 6.552006 -2.350199 113 6 0 -8.201288 9.917333 1.340003 114 6 0 -8.554458 9.174122 2.469334 115 6 0 -9.486942 8.146514 2.360457 116 6 0 -10.069880 7.856992 1.125473 117 6 0 -9.718019 8.576754 -0.009549 118 8 0 -9.888751 7.347388 3.395291 119 8 0 -0.357507 5.770343 -0.550039 120 6 0 -1.307558 9.472554 -3.493414 121 6 0 -4.883798 6.010362 -2.550988 122 6 0 -10.293772 8.205315 -1.348245 123 6 0 -7.177567 11.013324 1.465196 124 8 0 -3.798083 5.976899 4.864556 125 6 0 -0.727942 4.666723 0.266363 126 6 0 -9.261269 7.514064 4.666844 127 6 0 -1.589255 5.038677 1.453714 128 6 0 -3.111083 5.659433 3.699043 129 6 0 -1.911848 6.363201 1.742931 130 6 0 -2.681897 6.676708 2.857029 131 6 0 -2.795857 4.332822 3.433972 132 6 0 -2.042265 4.029288 2.305113 133 6 0 -5.122469 6.340936 4.749319 134 6 0 -7.809722 7.095061 4.689896 135 6 0 -5.632502 7.166064 5.749906 136 6 0 -6.967073 7.545812 5.707496 137 6 0 -7.285549 6.255698 3.711374 138 6 0 -5.945530 5.886484 3.722434 139 6 0 -6.381583 -12.351795 -3.512212 140 6 0 -6.035309 -11.719590 -2.313727 141 6 0 -5.826469 -12.500746 -1.064362 142 6 0 -6.572772 -13.655248 -0.808157 143 7 0 -4.911163 -12.031580 -0.203120 144 6 0 -4.709517 -12.692325 0.943013 145 6 0 -5.408716 -13.857343 1.271323 146 6 0 -6.354412 -14.341439 0.378502 147 6 0 -6.576740 -11.571338 -4.643865 148 6 0 -6.420747 -10.195376 -4.549748 149 6 0 -6.060686 -9.642933 -3.317032 150 7 0 -5.875081 -10.392348 -2.223472 151 6 0 -3.702648 -12.119380 1.882469 152 6 0 -5.849319 -8.176988 -3.157998 153 6 0 -6.949366 -7.306978 -3.090901 154 6 0 -6.731002 -5.951862 -2.876384 155 6 0 -5.436692 -5.458321 -2.716077 156 6 0 -4.343815 -6.317972 -2.794386 157 6 0 -4.545383 -7.681283 -3.019353 158 6 0 -4.096186 -11.142940 2.806533 159 6 0 -3.146481 -10.573309 3.659098 160 6 0 -1.820584 -10.992774 3.598653 161 6 0 -1.433656 -11.967646 2.677951 162 6 0 -2.362865 -12.531360 1.812674 163 8 0 -0.813646 -10.511957 4.390759 164 8 0 -5.356707 -4.116044 -2.462488 165 6 0 -8.357698 -7.830932 -3.186694 166 6 0 -3.363115 -8.606602 -3.108137 167 6 0 -1.924740 -13.531917 0.778347 168 6 0 -5.531403 -10.699708 2.884960 169 8 0 -1.683089 -4.359864 2.804295 170 6 0 -4.074880 -3.524509 -2.279761 171 6 0 -1.097672 -9.434730 5.279514 172 6 0 -3.447284 -3.804785 -0.931953 173 6 0 -2.260932 -4.239660 1.552031 174 6 0 -4.087150 -4.579940 0.032295 175 6 0 -3.496807 -4.810754 1.268969 176 6 0 -1.607385 -3.456834 0.606304 177 6 0 -2.202300 -3.249047 -0.632426 178 6 0 -1.598922 -5.626122 3.353871 179 6 0 -1.297679 -8.107612 4.584124 180 6 0 -1.946365 -5.776168 4.692271 181 6 0 -1.801736 -7.019531 5.297216 182 6 0 -0.948849 -7.933548 3.246785 183 6 0 -1.108060 -6.703280 2.622485 184 1 0 -2.023702 10.281089 -3.309934 185 1 0 -0.335312 9.778781 -3.098749 186 1 0 -1.211615 9.369678 -4.580266 187 1 0 -11.095768 7.470692 -1.242251 188 1 0 -10.691355 9.081483 -1.872204 189 1 0 -9.514599 7.777396 -1.990351 190 1 0 10.388991 1.817449 -3.817143 191 1 0 11.383610 1.739223 -2.349526 192 1 0 12.144017 1.589940 -3.931640 193 1 0 12.421182 -4.282777 -1.816791 194 1 0 13.754105 -3.149948 -2.110763 195 1 0 12.710108 -2.924901 -0.710639 196 1 0 -3.317867 -9.088393 -4.092477 197 1 0 -2.426842 -8.066354 -2.946633 198 1 0 -3.435449 -9.406854 -2.365127 199 1 0 -8.579760 -8.218744 -4.187418 200 1 0 -8.514247 -8.656180 -2.482958 201 1 0 -9.081532 -7.043812 -2.961093 202 1 0 5.778388 -0.340841 -5.858226 203 1 0 7.605030 -2.226016 -2.466338 204 1 0 6.000843 -1.089349 -0.964819 205 1 0 4.134132 0.759114 -4.350656 206 1 0 10.712917 6.026463 2.558051 207 1 0 11.829606 5.018960 3.496145 208 1 0 11.718761 4.806795 1.751667 209 1 0 8.715708 -0.388323 2.957642 210 1 0 10.312891 -0.082799 2.247458 211 1 0 10.107889 -0.034976 3.997353 212 1 0 14.546129 -0.638497 -3.404703 213 1 0 16.360829 0.492648 -2.093332 214 1 0 15.819504 1.406079 0.158188 215 1 0 15.313509 0.855729 2.331724 216 1 0 14.605942 1.759889 4.540721 217 1 0 12.259400 2.603595 4.804165 218 1 0 6.502410 3.414947 0.605823 219 1 0 5.973359 2.225446 -1.500370 220 1 0 3.430199 1.211236 2.629618 221 1 0 2.866949 0.055424 0.499478 222 1 0 -0.545477 -8.769494 2.686500 223 1 0 -0.843435 -6.573892 1.576931 224 1 0 -2.329623 -4.921297 5.240230 225 1 0 -2.085854 -7.139457 6.341036 226 1 0 -7.564198 -5.259998 -2.794187 227 1 0 -3.332542 -5.955203 -2.645461 228 1 0 7.192460 1.364059 3.059058 229 1 0 8.451010 5.459834 2.834587 230 1 0 9.262157 -0.107421 -4.471065 231 1 0 10.547180 -4.006141 -3.219936 232 1 0 4.465710 3.759648 3.324627 233 1 0 5.439316 2.391242 3.882618 234 1 0 8.208720 -1.348488 -5.912671 235 1 0 7.223174 -2.812250 -5.788840 236 1 0 -1.557394 7.158703 1.096426 237 1 0 -2.940164 7.706967 3.084100 238 1 0 -1.797351 2.990470 2.091910 239 1 0 -3.141313 3.555941 4.108945 240 1 0 -5.545446 5.250733 2.938718 241 1 0 -4.970965 7.511849 6.537774 242 1 0 -7.929591 5.895485 2.916318 243 1 0 -7.353412 8.211803 6.476890 244 1 0 -10.783257 7.039804 1.066064 245 1 0 -8.060203 9.385091 3.410772 246 1 0 -9.671208 12.043927 -0.738278 247 1 0 -8.896102 13.279533 -2.778807 248 1 0 -7.140541 12.239852 -4.211646 249 1 0 -6.709801 10.494170 -5.709047 250 1 0 -4.878758 9.378136 -6.979747 251 1 0 -3.160106 8.064693 -5.717750 252 1 0 -5.642238 6.762572 -2.317041 253 1 0 -5.034549 5.715230 -3.596922 254 1 0 -5.057674 5.134135 -1.921156 255 1 0 0.130330 7.842003 -1.873800 256 1 0 -2.950209 4.988609 -0.992008 257 1 0 -7.643399 12.003594 1.391996 258 1 0 -6.658854 10.953876 2.425560 259 1 0 -6.431587 10.949780 0.665947 260 1 0 -2.116484 -13.147719 -0.230523 261 1 0 -0.857554 -13.748422 0.868091 262 1 0 -2.477184 -14.473836 0.870110 263 1 0 -0.388119 -12.260030 2.639397 264 1 0 -3.455668 -9.787351 4.339349 265 1 0 -0.643444 -3.022102 0.850953 266 1 0 -1.686696 -2.641461 -1.373884 267 1 0 -3.997811 -5.420768 2.015167 268 1 0 -5.061150 -5.005013 -0.179695 269 1 0 -5.211093 -14.357587 2.215134 270 1 0 -6.926425 -15.235841 0.609247 271 1 0 -7.332332 -13.989804 -1.507660 272 1 0 -6.464841 -13.432790 -3.565742 273 1 0 -6.833801 -12.034519 -5.592461 274 1 0 -6.554337 -9.549922 -5.413073 275 1 0 -3.396982 -3.822585 -3.095042 276 1 0 -4.255751 -2.448469 -2.384806 277 1 0 -0.216321 -9.387568 5.930080 278 1 0 -1.962023 -9.676838 5.917099 279 1 0 -6.166197 -11.496600 3.291816 280 1 0 -5.637373 -9.820516 3.525738 281 1 0 -5.923545 -10.453384 1.892779 282 1 0 -1.213998 3.883521 -0.335872 283 1 0 0.226761 4.257817 0.617414 284 1 0 -9.368081 8.554055 5.012593 285 1 0 -9.855049 6.882171 5.337727 --------------------------------------------------------------------- SCF Done: -7466.003416656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 5 Item Value Threshold Converged? Energy change -0.000004 0.000001 NO Maximum Force 0.000085 0.000100 YES RMS Force 0.000014 0.000030 YES Maximum Displacement 0.014766 0.001000 NO RMS Displacement 0.001145 0.000600 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.684940 7.922981 0.291265 2 6 0 -6.632532 7.028150 0.265115 3 6 0 -7.434673 6.073017 0.229539 4 6 0 -8.149798 4.980836 0.210413 5 6 0 -8.711203 3.864696 0.208870 6 6 0 -9.149476 2.634474 0.214857 7 6 0 -9.424462 1.416012 0.226038 8 6 0 -9.549099 0.116104 0.244974 9 6 0 -9.511514 -1.132236 0.269719 10 6 0 -9.306535 -2.421609 0.301877 11 6 0 -8.952196 -3.618904 0.336124 12 6 0 -8.420905 -4.811278 0.374052 13 6 0 -7.759339 -5.870384 0.400876 14 6 0 -6.911982 -6.864415 0.412055 15 6 0 -5.959028 -7.671244 0.399397 16 6 0 -4.860050 -8.373786 0.376519 17 6 0 -3.741001 -8.922659 0.339746 18 6 0 -2.513979 -9.359220 0.273625 19 6 0 -1.298781 -9.632699 0.196082 20 6 0 0.001802 -9.731959 0.130311 21 6 0 1.247836 -9.653548 0.083789 22 6 0 2.526198 -9.389195 0.037490 23 6 0 3.702925 -8.972392 -0.006627 24 6 0 4.861262 -8.370443 -0.051298 25 6 0 5.880428 -7.649433 -0.092127 26 6 0 6.834954 -6.758755 -0.132279 27 6 0 7.624247 -5.791250 -0.167035 28 6 0 8.311097 -4.680682 -0.199319 29 6 0 8.822186 -3.541219 -0.230499 30 6 0 9.199422 -2.291578 -0.276734 31 6 0 9.395299 -1.060193 -0.334408 32 6 0 9.460721 0.241030 -0.391708 33 6 0 9.404486 1.485727 -0.434965 34 6 0 9.228506 2.777590 -0.472921 35 6 0 8.918092 3.986693 -0.488844 36 6 0 8.408799 5.189259 -0.464628 37 6 0 7.762714 6.257154 -0.415513 38 6 0 6.941710 7.270578 -0.349096 39 6 0 6.032840 8.124546 -0.278503 40 6 0 4.969451 8.878139 -0.197124 41 6 0 3.862935 9.451875 -0.115078 42 6 0 2.635240 9.887956 -0.025989 43 6 0 1.413925 10.136702 0.059863 44 6 0 0.113281 10.216222 0.144514 45 6 0 -1.128803 10.098467 0.204487 46 6 0 -2.396639 9.789332 0.246673 47 6 0 -3.549909 9.311216 0.271914 48 6 0 -4.681928 8.663792 0.291797 49 6 0 15.068485 0.881684 -0.418985 50 6 0 13.768133 0.732007 0.073421 51 6 0 13.394332 1.250645 1.417389 52 6 0 14.317150 1.257875 2.468027 53 7 0 12.138146 1.696428 1.562520 54 6 0 11.754424 2.167094 2.755489 55 6 0 12.618506 2.216969 3.853452 56 6 0 13.917161 1.751697 3.702320 57 6 0 15.365873 0.383103 -1.679874 58 6 0 14.364649 -0.240863 -2.410765 59 6 0 13.087843 -0.340956 -1.850952 60 7 0 12.798756 0.131360 -0.632527 61 6 0 10.341246 2.627237 2.869384 62 6 0 11.968660 -0.974563 -2.605863 63 6 0 11.796277 -2.367063 -2.570968 64 6 0 10.722203 -2.934957 -3.244612 65 6 0 9.814854 -2.133000 -3.938032 66 6 0 9.982579 -0.751460 -3.970233 67 6 0 11.066002 -0.166556 -3.309155 68 6 0 9.312147 1.681928 2.974034 69 6 0 7.982392 2.107657 3.021249 70 6 0 7.687418 3.467537 2.975454 71 6 0 8.715574 4.406221 2.887010 72 6 0 10.041928 3.998787 2.826558 73 8 0 6.424844 3.994407 2.991221 74 8 0 8.788143 -2.809034 -4.539100 75 6 0 12.724334 -3.232707 -1.763094 76 6 0 11.252392 1.325083 -3.356042 77 6 0 11.133452 5.020364 2.651808 78 6 0 9.626258 0.212585 3.043944 79 8 0 3.997101 0.463864 -1.792647 80 6 0 7.769382 -2.065411 -5.200531 81 6 0 5.310854 3.110262 3.057493 82 6 0 6.814054 -1.362619 -4.262413 83 6 0 4.979299 -0.107646 -2.580881 84 6 0 6.860784 -1.566581 -2.885436 85 6 0 5.957534 -0.935364 -2.039210 86 6 0 4.911136 0.105266 -3.953945 87 6 0 5.833929 -0.517927 -4.785618 88 6 0 4.390712 1.074512 -0.614769 89 6 0 5.014938 2.390238 1.760826 90 6 0 3.668494 0.788690 0.538809 91 6 0 3.990029 1.443731 1.722045 92 6 0 5.719374 2.668011 0.591726 93 6 0 5.421879 2.007612 -0.593834 94 6 0 -5.934582 9.929915 -5.191057 95 6 0 -5.959961 9.803484 -3.798842 96 6 0 -7.017959 10.461343 -2.985484 97 6 0 -7.521876 11.714700 -3.345448 98 7 0 -7.435577 9.803990 -1.893125 99 6 0 -8.362473 10.376557 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-0.856489 -13.745872 0.868635 262 1 0 -2.477027 -14.469338 0.866956 263 1 0 -0.387082 -12.255964 2.638476 264 1 0 -3.455154 -9.784084 4.338645 265 1 0 -0.639562 -3.022062 0.842764 266 1 0 -1.685362 -2.640548 -1.380769 267 1 0 -3.996494 -5.414227 2.012900 268 1 0 -5.062245 -4.997470 -0.180633 269 1 0 -5.210204 -14.354833 2.214586 270 1 0 -6.925276 -15.232997 0.608535 271 1 0 -7.331447 -13.986609 -1.508083 272 1 0 -6.463505 -13.429396 -3.566126 273 1 0 -6.833346 -12.030912 -5.592503 274 1 0 -6.554083 -9.546477 -5.413024 275 1 0 -3.399041 -3.817440 -3.099076 276 1 0 -4.257638 -2.444083 -2.387138 277 1 0 -0.215018 -9.382375 5.927696 278 1 0 -1.960902 -9.671049 5.915030 279 1 0 -6.165368 -11.494574 3.291380 280 1 0 -5.637130 -9.818304 3.525489 281 1 0 -5.923013 -10.451118 1.892485 282 1 0 -1.220497 3.877176 -0.327086 283 1 0 0.219426 4.252054 0.627340 284 1 0 -9.371144 8.567348 5.012935 285 1 0 -9.862915 6.897361 5.340376 --------------------------------------------------------------------- SCF Done: -7466.003419931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 6 Item Value Threshold Converged? Energy change -0.000003 0.000001 NO Maximum Force 0.000068 0.000100 YES RMS Force 0.000014 0.000030 YES Maximum Displacement 0.018188 0.001000 NO RMS Displacement 0.001345 0.000600 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.689450 7.924308 0.294185 2 6 0 -6.638097 7.030571 0.269034 3 6 0 -7.441590 6.076561 0.234273 4 6 0 -8.157267 4.984711 0.216075 5 6 0 -8.718609 3.868546 0.215457 6 6 0 -9.156187 2.638063 0.222245 7 6 0 -9.429810 1.419306 0.234048 8 6 0 -9.552794 0.119233 0.253265 9 6 0 -9.513431 -1.129051 0.277665 10 6 0 -9.306631 -2.418169 0.308903 11 6 0 -8.950930 -3.615084 0.341983 12 6 0 -8.418481 -4.807004 0.378569 13 6 0 -7.756602 -5.865930 0.404049 14 6 0 -6.909081 -6.859870 0.413843 15 6 0 -5.956459 -7.667031 0.400008 16 6 0 -4.858124 -8.370593 0.376135 17 6 0 -3.739371 -8.919980 0.338594 18 6 0 -2.512645 -9.357338 0.271582 19 6 0 -1.297561 -9.631080 0.193171 20 6 0 0.002976 -9.730608 0.126669 21 6 0 1.248977 -9.652202 0.079389 22 6 0 2.527333 -9.388008 0.032143 23 6 0 3.704134 -8.971462 -0.012400 24 6 0 4.862701 -8.369964 -0.056968 25 6 0 5.882255 -7.649484 -0.097336 26 6 0 6.837433 -6.759482 -0.136889 27 6 0 7.627558 -5.792649 -0.171201 28 6 0 8.315223 -4.682555 -0.203018 29 6 0 8.827379 -3.543563 -0.233235 30 6 0 9.205415 -2.294089 -0.278325 31 6 0 9.400993 -1.062642 -0.335376 32 6 0 9.466317 0.238624 -0.392059 33 6 0 9.410436 1.483330 -0.434458 34 6 0 9.234652 2.775282 -0.471529 35 6 0 8.923831 3.984260 -0.487034 36 6 0 8.412922 5.186195 -0.463034 37 6 0 7.764941 6.252929 -0.414329 38 6 0 6.942690 7.265385 -0.348327 39 6 0 6.032933 8.118425 -0.278051 40 6 0 4.968787 8.871007 -0.197116 41 6 0 3.861937 9.444189 -0.115646 42 6 0 2.634098 9.880000 -0.027202 43 6 0 1.412792 10.128975 0.058185 44 6 0 0.112190 10.209328 0.142600 45 6 0 -1.129995 10.092779 0.202827 46 6 0 -2.398225 9.785370 0.245792 47 6 0 -3.552301 9.309231 0.272096 48 6 0 -4.685392 8.663700 0.293408 49 6 0 15.072297 0.882972 -0.420712 50 6 0 13.772029 0.732487 0.071769 51 6 0 13.398033 1.250504 1.415828 52 6 0 14.320763 1.256924 2.466566 53 7 0 12.141735 1.696156 1.561249 54 6 0 11.757920 2.165845 2.754600 55 6 0 12.621980 2.214747 3.852655 56 6 0 13.920487 1.749445 3.701288 57 6 0 15.369576 0.385378 -1.681993 58 6 0 14.368697 -0.238766 -2.413034 59 6 0 13.092034 -0.340162 -1.853090 60 7 0 12.802892 0.131508 -0.634373 61 6 0 10.344778 2.625964 2.868714 62 6 0 11.973217 -0.974541 -2.607753 63 6 0 11.801844 -2.367151 -2.572663 64 6 0 10.727842 -2.935899 -3.245726 65 6 0 9.819606 -2.134607 -3.938777 66 6 0 9.986272 -0.752973 -3.971179 67 6 0 11.069645 -0.167236 -3.310720 68 6 0 9.315732 1.680528 2.973593 69 6 0 7.985935 2.106070 3.021200 70 6 0 7.690922 3.465947 2.975583 71 6 0 8.718941 4.404796 2.887214 72 6 0 10.045332 3.997424 2.826151 73 8 0 6.428312 3.992766 2.991279 74 8 0 8.793029 -2.811466 -4.539136 75 6 0 12.730935 -3.232158 -1.765235 76 6 0 11.255165 1.324498 -3.358257 77 6 0 11.136683 5.019147 2.651082 78 6 0 9.630085 0.211247 3.043191 79 8 0 4.001704 0.461372 -1.792850 80 6 0 7.773644 -2.068689 -5.200514 81 6 0 5.314309 3.108604 3.057234 82 6 0 6.818327 -1.365743 -4.262450 83 6 0 4.983885 -0.110346 -2.581006 84 6 0 6.864450 -1.570443 -2.885587 85 6 0 5.961327 -0.938951 -2.039381 86 6 0 4.916368 0.103362 -3.954013 87 6 0 5.839070 -0.520020 -4.785635 88 6 0 4.395224 1.072262 -0.615064 89 6 0 5.018552 2.388602 1.760428 90 6 0 3.671933 0.787425 0.538136 91 6 0 3.993031 1.442766 1.721304 92 6 0 5.724018 2.665368 0.591747 93 6 0 5.427018 2.004615 -0.593780 94 6 0 -5.933450 9.912299 -5.194776 95 6 0 -5.959453 9.791203 -3.802058 96 6 0 -7.016514 10.453790 -2.991610 97 6 0 -7.518373 11.706616 -3.356293 98 7 0 -7.435745 9.800886 -1.897080 99 6 0 -8.362149 10.377661 -1.122135 100 6 0 -8.914757 11.627650 -1.416432 101 6 0 -8.484100 12.297390 -2.552880 102 6 0 -4.919583 9.274443 -5.897043 103 6 0 -3.968195 8.545794 -5.197127 104 6 0 -4.066146 8.472896 -3.804067 105 7 0 -5.045250 9.084300 -3.125072 106 6 0 -8.783510 9.626337 0.094688 107 6 0 -3.086914 7.699391 -2.992855 108 6 0 -1.770402 8.166294 -2.838283 109 6 0 -0.893635 7.466933 -2.018161 110 6 0 -1.314482 6.324760 -1.340372 111 6 0 -2.614257 5.851927 -1.502910 112 6 0 -3.504296 6.532555 -2.335936 113 6 0 -8.204477 9.931286 1.333574 114 6 0 -8.561474 9.194259 2.465831 115 6 0 -9.497607 8.169657 2.360350 116 6 0 -10.079782 7.876358 1.125916 117 6 0 -9.724271 8.590003 -0.011836 118 8 0 -9.904279 7.376933 3.398188 119 8 0 -0.371976 5.757157 -0.525376 120 6 0 -1.311332 9.443559 -3.491580 121 6 0 -4.894490 5.992558 -2.535621 122 6 0 -10.299413 8.213940 -1.349527 123 6 0 -7.177187 11.024272 1.454690 124 8 0 -3.826323 5.964226 4.881280 125 6 0 -0.743322 4.654337 0.291612 126 6 0 -9.276402 7.544909 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SCF Done: -7466.003423268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 7 Item Value Threshold Converged? Energy change -0.000003 0.000001 NO Maximum Force 0.000091 0.000100 YES RMS Force 0.000015 0.000030 YES Maximum Displacement 0.018932 0.001000 NO RMS Displacement 0.001351 0.000600 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.693784 7.925424 0.297093 2 6 0 -6.643278 7.032529 0.273143 3 6 0 -7.447785 6.079334 0.239501 4 6 0 -8.163735 4.987596 0.222665 5 6 0 -8.725010 3.871397 0.223421 6 6 0 -9.162125 2.640708 0.231451 7 6 0 -9.434726 1.421732 0.244183 8 6 0 -9.556376 0.121495 0.263828 9 6 0 -9.515470 -1.126738 0.287820 10 6 0 -9.307058 -2.415668 0.317883 11 6 0 -8.950153 -3.612254 0.349412 12 6 0 -8.416619 -4.803791 0.384157 13 6 0 -7.754318 -5.862467 0.407813 14 6 0 -6.906481 -6.856206 0.415753 15 6 0 -5.953964 -7.663419 0.400335 16 6 0 -4.856061 -8.367686 0.375110 17 6 0 -3.737576 -8.917501 0.336544 18 6 0 -2.511124 -9.355593 0.268405 19 6 0 -1.296154 -9.629594 0.188961 20 6 0 0.004350 -9.729387 0.121641 21 6 0 1.250312 -9.651084 0.073575 22 6 0 2.528704 -9.387175 0.025397 23 6 0 3.705591 -8.970956 -0.019532 24 6 0 4.864398 -8.369890 -0.063963 25 6 0 5.884270 -7.649859 -0.103851 26 6 0 6.839950 -6.760354 -0.142799 27 6 0 7.630731 -5.794064 -0.176657 28 6 0 8.319071 -4.684349 -0.207981 29 6 0 8.832036 -3.545707 -0.237143 30 6 0 9.210716 -2.296344 -0.280917 31 6 0 9.406189 -1.064869 -0.337129 32 6 0 9.471584 0.236454 -0.392923 33 6 0 9.415891 1.481155 -0.434099 34 6 0 9.239812 2.773131 -0.469842 35 6 0 8.928352 3.981927 -0.484496 36 6 0 8.416065 5.183312 -0.460320 37 6 0 7.766483 6.249036 -0.411607 38 6 0 6.943029 7.260523 -0.345512 39 6 0 6.032452 8.112649 -0.275165 40 6 0 4.967718 8.864467 -0.194471 41 6 0 3.860653 9.437343 -0.113632 42 6 0 2.632723 9.873153 -0.026145 43 6 0 1.411424 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4.402775 2.888053 72 6 0 10.049764 3.995758 2.825750 73 8 0 6.432846 3.989938 2.993166 74 8 0 8.795726 -2.811982 -4.540498 75 6 0 12.736338 -3.230857 -1.770104 76 6 0 11.256298 1.325309 -3.360893 77 6 0 11.140664 5.017877 2.649980 78 6 0 9.635886 0.209437 3.041917 79 8 0 4.004868 0.458834 -1.790902 80 6 0 7.775587 -2.069664 -5.201139 81 6 0 5.319125 3.105461 3.059226 82 6 0 6.820686 -1.367002 -4.262365 83 6 0 4.986701 -0.112707 -2.579713 84 6 0 6.866776 -1.573132 -2.885717 85 6 0 5.963807 -0.942184 -2.038885 86 6 0 4.919267 0.102482 -3.952515 87 6 0 5.841779 -0.520366 -4.784755 88 6 0 4.398947 1.069605 -0.613209 89 6 0 5.023128 2.385508 1.762317 90 6 0 3.675407 0.785271 0.539994 91 6 0 3.996825 1.440500 1.723131 92 6 0 5.728761 2.661821 0.593653 93 6 0 5.431258 2.001372 -0.591957 94 6 0 -5.928456 9.890204 -5.200643 95 6 0 -5.956352 9.774986 -3.807434 96 6 0 -7.013051 10.442789 -3.000964 97 6 0 -7.512154 11.695076 -3.371223 98 7 0 -7.434904 9.794978 -1.904323 99 6 0 -8.361212 10.376500 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2.562624 207 1 0 11.843148 5.011362 3.490812 208 1 0 11.723845 4.807465 1.745863 209 1 0 8.728070 -0.392859 2.952766 210 1 0 10.326295 -0.085391 2.246101 211 1 0 10.117887 -0.040000 3.995698 212 1 0 14.557390 -0.630633 -3.412804 213 1 0 16.370669 0.501174 -2.101050 214 1 0 15.829854 1.409926 0.152621 215 1 0 15.324314 0.853437 2.325512 216 1 0 14.616679 1.753108 4.536621 217 1 0 12.270145 2.594774 4.802360 218 1 0 6.517542 3.405065 0.606835 219 1 0 5.989561 2.214389 -1.498969 220 1 0 3.436805 1.210098 2.627596 221 1 0 2.875378 0.053062 0.498001 222 1 0 -0.550122 -8.764434 2.673314 223 1 0 -0.846826 -6.569973 1.562240 224 1 0 -2.307965 -4.906959 5.231019 225 1 0 -2.065859 -7.123958 6.333706 226 1 0 -7.569143 -5.247587 -2.791692 227 1 0 -3.335986 -5.936084 -2.650705 228 1 0 7.203740 1.358804 3.059290 229 1 0 8.460677 5.455466 2.836439 230 1 0 9.269904 -0.112336 -4.472935 231 1 0 10.564856 -4.008577 -3.223785 232 1 0 4.475823 3.754154 3.323641 233 1 0 5.449630 2.385633 3.882462 234 1 0 8.218034 -1.357055 -5.914608 235 1 0 7.234211 -2.821813 -5.787053 236 1 0 -1.605565 7.141312 1.123404 237 1 0 -2.998392 7.691731 3.102737 238 1 0 -1.808580 2.978627 2.150410 239 1 0 -3.163388 3.547105 4.159555 240 1 0 -5.590718 5.253180 2.965048 241 1 0 -5.004436 7.526420 6.554357 242 1 0 -7.966872 5.926180 2.928415 243 1 0 -7.378561 8.254021 6.479907 244 1 0 -10.803148 7.072306 1.067830 245 1 0 -8.074443 9.423601 3.400262 246 1 0 -9.662015 12.056631 -0.776335 247 1 0 -8.878094 13.267793 -2.827708 248 1 0 -7.126291 12.205264 -4.248273 249 1 0 -6.701930 10.441038 -5.726886 250 1 0 -4.875227 9.302201 -6.983436 251 1 0 -3.164587 7.993827 -5.705670 252 1 0 -5.653642 6.735980 -2.299101 253 1 0 -5.046436 5.675059 -3.568143 254 1 0 -5.075267 5.109274 -1.887377 255 1 0 0.118775 7.806535 -1.847980 256 1 0 -2.970325 4.967195 -0.950245 257 1 0 -7.639266 12.022502 1.350053 258 1 0 -6.669662 10.984303 2.409154 259 1 0 -6.425845 10.951769 0.652068 260 1 0 -2.109910 -13.132924 -0.239959 261 1 0 -0.852744 -13.737083 0.858528 262 1 0 -2.472568 -14.462248 0.856729 263 1 0 -0.383438 -12.249328 2.629429 264 1 0 -3.451966 -9.780394 4.333583 265 1 0 -0.632563 -3.021827 0.831903 266 1 0 -1.683554 -2.637275 -1.388694 267 1 0 -3.994775 -5.400865 2.013401 268 1 0 -5.065832 -4.980626 -0.177086 269 1 0 -5.206183 -14.351598 2.205777 270 1 0 -6.923137 -15.226456 0.600453 271 1 0 -7.331350 -13.976792 -1.514067 272 1 0 -6.463140 -13.417669 -3.571710 273 1 0 -6.832163 -12.017094 -5.596969 274 1 0 -6.552842 -9.533060 -5.414993 275 1 0 -3.405549 -3.801574 -3.100840 276 1 0 -4.264609 -2.431156 -2.383367 277 1 0 -0.210631 -9.378162 5.920711 278 1 0 -1.956883 -9.665504 5.907585 279 1 0 -6.161516 -11.492985 3.286582 280 1 0 -5.635014 -9.816341 3.522573 281 1 0 -5.920753 -10.447377 1.888903 282 1 0 -1.233690 3.863758 -0.287525 283 1 0 0.202860 4.242533 0.670647 284 1 0 -9.385108 8.610274 5.005543 285 1 0 -9.887976 6.945673 5.343093 --------------------------------------------------------------------- SCF Done: -7466.003426785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 8 Item Value Threshold Converged? Energy change -0.000004 0.000001 NO Maximum Force 0.000100 0.000100 NO RMS Force 0.000015 0.000030 YES Maximum Displacement 0.016894 0.001000 NO RMS Displacement 0.001230 0.000600 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.697177 7.926118 0.299847 2 6 0 -6.647159 7.033669 0.276951 3 6 0 -7.452124 6.080806 0.244381 4 6 0 -8.167952 4.988917 0.228931 5 6 0 -8.729148 3.872673 0.231089 6 6 0 -9.166109 2.641883 0.240388 7 6 0 -9.438246 1.422814 0.254027 8 6 0 -9.559158 0.122461 0.274037 9 6 0 -9.517257 -1.125741 0.297555 10 6 0 -9.307768 -2.414575 0.326372 11 6 0 -8.950052 -3.610946 0.356278 12 6 0 -8.415722 -4.802229 0.389108 13 6 0 -7.752952 -5.860624 0.410891 14 6 0 -6.904714 -6.854077 0.416969 15 6 0 -5.952012 -7.661009 0.399969 16 6 0 -4.854206 -8.365445 0.373407 17 6 0 -3.735888 -8.915492 0.333875 18 6 0 -2.509641 -9.354107 0.264679 19 6 0 -1.294775 -9.628339 0.184301 20 6 0 0.005706 -9.728384 0.116282 21 6 0 1.251638 -9.650344 0.067556 22 6 0 2.530118 -9.386887 0.018595 23 6 0 3.707110 -8.971076 -0.026655 24 6 0 4.866151 -8.370400 -0.070998 25 6 0 5.886226 -7.650679 -0.110532 26 6 0 6.842159 -6.761397 -0.149049 27 6 0 7.633282 -5.795406 -0.182595 28 6 0 8.322010 -4.685895 -0.213551 29 6 0 8.835318 -3.547393 -0.241764 30 6 0 9.214318 -2.298055 -0.284271 31 6 0 9.409950 -1.066594 -0.339572 32 6 0 9.475624 0.234779 -0.394346 33 6 0 9.419872 1.479478 -0.434080 34 6 0 9.242940 2.771384 -0.468188 35 6 0 8.930642 3.979961 -0.481627 36 6 0 8.417492 5.180974 -0.456852 37 6 0 7.766939 6.246058 -0.407631 38 6 0 6.942548 7.256746 -0.340819 39 6 0 6.031375 8.108143 -0.269877 40 6 0 4.966374 8.859620 -0.189034 41 6 0 3.859291 9.432533 -0.108663 42 6 0 2.631361 9.868653 -0.022208 43 6 0 1.410083 10.118519 0.060986 44 6 0 0.109388 10.200255 0.143211 45 6 0 -1.132950 10.085145 0.202368 46 6 0 -2.401673 9.779699 0.245465 47 6 0 -3.556833 9.306192 0.272932 48 6 0 -4.691531 8.663385 0.296545 49 6 0 15.078563 0.887485 -0.433300 50 6 0 13.779440 0.734960 0.061541 51 6 0 13.407378 1.250759 1.406935 52 6 0 14.331734 1.256063 2.456319 53 7 0 12.151245 1.695849 1.554789 54 6 0 11.768981 2.163864 2.749251 55 6 0 12.634720 2.211840 3.846070 56 6 0 13.933158 1.746956 3.692250 57 6 0 15.373728 0.391946 -1.695955 58 6 0 14.371994 -0.232406 -2.425789 59 6 0 13.096680 -0.336367 -1.863138 60 7 0 12.809698 0.133612 -0.643325 61 6 0 10.355667 2.622923 2.866154 62 6 0 11.976859 -0.971217 -2.616035 63 6 0 11.807115 -2.364069 -2.581664 64 6 0 10.732483 -2.933650 -3.253044 65 6 0 9.821960 -2.132830 -3.943604 66 6 0 9.986871 -0.750968 -3.975227 67 6 0 11.070929 -0.164441 -3.316604 68 6 0 9.327529 1.676471 2.972384 69 6 0 7.997535 2.100864 3.022842 70 6 0 7.701418 3.460585 2.978841 71 6 0 8.728335 4.400404 2.889417 72 6 0 10.054977 3.994038 2.825271 73 8 0 6.438205 3.986242 2.997248 74 8 0 8.795175 -2.810407 -4.543000 75 6 0 12.739371 -3.228806 -1.777398 76 6 0 11.255033 1.327538 -3.363824 77 6 0 11.145168 5.016764 2.648426 78 6 0 9.643298 0.207407 3.040168 79 8 0 4.005992 0.456795 -1.786159 80 6 0 7.774024 -2.068173 -5.202099 81 6 0 5.325071 3.101147 3.064068 82 6 0 6.819840 -1.366450 -4.261825 83 6 0 4.987292 -0.113847 -2.576387 84 6 0 6.866655 -1.574548 -2.885483 85 6 0 5.964367 -0.944490 -2.037246 86 6 0 4.918971 0.103076 -3.948870 87 6 0 5.840761 -0.518979 -4.782534 88 6 0 4.401152 1.067108 -0.608551 89 6 0 5.027855 2.381778 1.767009 90 6 0 3.678480 0.782536 0.545145 91 6 0 4.001150 1.437153 1.728301 92 6 0 5.732481 2.658458 0.597840 93 6 0 5.433719 1.998635 -0.587816 94 6 0 -5.919631 9.867032 -5.207532 95 6 0 -5.950703 9.757015 -3.813970 96 6 0 -7.007740 10.429729 -3.012000 97 6 0 -7.503890 11.681451 -3.388020 98 7 0 -7.432920 9.786894 -1.913714 99 6 0 -8.359620 10.372985 -1.146231 100 6 0 -8.906866 11.622648 -1.452101 101 6 0 -8.470148 12.281939 -2.592371 102 6 0 -4.905152 9.220770 -5.901302 103 6 0 -3.957791 8.495528 -5.192376 104 6 0 -4.060563 8.434212 -3.798990 105 7 0 -5.040642 9.053101 -3.128538 106 6 0 -8.787300 9.632681 0.075239 107 6 0 -3.085362 7.666219 -2.977711 108 6 0 -1.769112 8.133638 -2.821791 109 6 0 -0.896357 7.441040 -1.991843 110 6 0 -1.321158 6.305464 -1.305257 111 6 0 -2.620360 5.831687 -1.469473 112 6 0 -3.506250 6.505487 -2.312508 113 6 0 -8.211627 9.946150 1.313529 114 6 0 -8.574281 9.219289 2.450601 115 6 0 -9.512866 8.196426 2.350365 116 6 0 -10.091890 7.894656 1.116471 117 6 0 -9.730334 8.597817 -0.025906 118 8 0 -9.925505 7.413585 3.393490 119 8 0 -0.382904 5.745666 -0.479830 120 6 0 -1.306177 9.404577 -3.484847 121 6 0 -4.896351 5.965512 -2.513187 122 6 0 -10.301719 8.212177 -1.362562 123 6 0 -7.182333 11.037815 1.429252 124 8 0 -3.862271 5.969486 4.911401 125 6 0 -0.756634 4.646211 0.340458 126 6 0 -9.299828 7.588458 4.664512 127 6 0 -1.626574 5.022701 1.520358 128 6 0 -3.166468 5.650563 3.751763 129 6 0 -1.967838 6.346478 1.792298 130 6 0 -2.746722 6.663307 2.899193 131 6 0 -2.832713 4.325177 3.503975 132 6 0 -2.070001 4.018124 2.382212 133 6 0 -5.178774 6.358003 4.782522 134 6 0 -7.853462 7.151825 4.697601 135 6 0 -5.682557 7.200069 5.771827 136 6 0 -7.011186 7.599288 5.716822 137 6 0 -7.335446 6.296587 3.729468 138 6 0 -6.001340 5.907186 3.753655 139 6 0 -6.380011 -12.331330 -3.520687 140 6 0 -6.033466 -11.701149 -2.321198 141 6 0 -5.824545 -12.485033 -1.073768 142 6 0 -6.570900 -13.639755 -0.818985 143 7 0 -4.907548 -12.018402 -0.212609 144 6 0 -4.704572 -12.681526 0.931873 145 6 0 -5.403191 -13.847648 1.258055 146 6 0 -6.350226 -14.329140 0.365437 147 6 0 -6.574888 -11.548855 -4.651064 148 6 0 -6.418991 -10.173232 -4.554517 149 6 0 -6.059966 -9.622497 -3.320616 150 7 0 -5.873570 -10.373878 -2.228489 151 6 0 -3.697140 -12.109744 1.871257 152 6 0 -5.850390 -8.156657 -3.158886 153 6 0 -6.952442 -7.289187 -3.087995 154 6 0 -6.736662 -5.933795 -2.872806 155 6 0 -5.443005 -5.437808 -2.714534 156 6 0 -4.348336 -6.294625 -2.796638 157 6 0 -4.547304 -7.658126 -3.023207 158 6 0 -4.090672 -11.134899 2.797068 159 6 0 -3.140579 -10.564862 3.649058 160 6 0 -1.814522 -10.983053 3.586581 161 6 0 -1.427364 -11.956297 2.664236 162 6 0 -2.356964 -12.519773 1.799144 163 8 0 -0.806626 -10.501714 4.377484 164 8 0 -5.365572 -4.095500 -2.459623 165 6 0 -8.359743 -7.816501 -3.182091 166 6 0 -3.363521 -8.580932 -3.117097 167 6 0 -1.918492 -13.517669 0.762288 168 6 0 -5.526431 -10.693739 2.877632 169 8 0 -1.669599 -4.348586 2.790939 170 6 0 -4.084598 -3.501494 -2.280105 171 6 0 -1.089899 -9.424563 5.266480 172 6 0 -3.450269 -3.785956 -0.936162 173 6 0 -2.253660 -4.226169 1.541732 174 6 0 -4.090167 -4.555830 0.032296 175 6 0 -3.494756 -4.789567 1.265971 176 6 0 -1.600067 -3.448642 0.591733 177 6 0 -2.200023 -3.238290 -0.644237 178 6 0 -1.587646 -5.615000 3.340598 179 6 0 -1.288798 -8.096981 4.571019 180 6 0 -1.926991 -5.762695 4.681445 181 6 0 -1.783628 -7.006086 5.286432 182 6 0 -0.948255 -7.925322 3.231323 183 6 0 -1.106430 -6.694814 2.606918 184 1 0 -2.017725 10.219270 -3.310905 185 1 0 -0.332144 9.710054 -3.094019 186 1 0 -1.211396 9.287410 -4.570297 187 1 0 -11.106896 7.481959 -1.250439 188 1 0 -10.693710 9.083299 -1.898979 189 1 0 -9.521221 7.773332 -1.995561 190 1 0 10.389785 1.817487 -3.817645 191 1 0 11.398402 1.739836 -2.359833 192 1 0 12.143941 1.592659 -3.949659 193 1 0 12.445179 -4.279674 -1.832696 194 1 0 13.773989 -3.142266 -2.128051 195 1 0 12.732741 -2.922902 -0.724604 196 1 0 -3.318023 -9.058151 -4.103642 197 1 0 -2.427715 -8.040042 -2.954619 198 1 0 -3.433452 -9.383989 -2.376899 199 1 0 -8.582373 -8.201855 -4.183653 200 1 0 -8.512535 -8.643946 -2.480222 201 1 0 -9.084849 -7.031540 -2.953104 202 1 0 5.791122 -0.341368 -5.855256 203 1 0 7.613553 -2.240386 -2.468683 204 1 0 6.010461 -1.104561 -0.963881 205 1 0 4.148532 0.756835 -4.345052 206 1 0 10.725954 6.022236 2.562683 207 1 0 11.849040 5.009642 3.488081 208 1 0 11.726873 4.807332 1.743135 209 1 0 8.735773 -0.395381 2.951286 210 1 0 10.333217 -0.086601 2.243628 211 1 0 10.126176 -0.042478 3.993395 212 1 0 14.556909 -0.626546 -3.421056 213 1 0 16.371280 0.505656 -2.111168 214 1 0 15.833037 1.412509 0.144054 215 1 0 15.330180 0.853366 2.317702 216 1 0 14.624761 1.752113 4.530163 217 1 0 12.278414 2.593210 4.798720 218 1 0 6.521496 3.401483 0.610327 219 1 0 5.991098 2.211623 -1.495399 220 1 0 3.441695 1.206573 2.633063 221 1 0 2.878130 0.050649 0.503622 222 1 0 -0.551690 -8.762984 2.668847 223 1 0 -0.848333 -6.568121 1.559390 224 1 0 -2.303113 -4.905756 5.231123 225 1 0 -2.060733 -7.123246 6.332466 226 1 0 -7.571374 -5.243950 -2.789057 227 1 0 -3.337573 -5.929590 -2.649951 228 1 0 7.210710 1.355457 3.060700 229 1 0 8.465226 5.453011 2.838850 230 1 0 9.267769 -0.110510 -4.473867 231 1 0 10.566503 -4.006865 -3.228744 232 1 0 4.481629 3.749181 3.329594 233 1 0 5.456854 2.380790 3.886625 234 1 0 8.215274 -1.354843 -5.915587 235 1 0 7.232281 -2.820158 -5.787884 236 1 0 -1.621376 7.139108 1.137980 237 1 0 -3.019345 7.692813 3.112644 238 1 0 -1.810737 2.980086 2.182523 239 1 0 -3.171048 3.552208 4.186935 240 1 0 -5.605271 5.257787 2.979090 241 1 0 -5.021241 7.542336 6.561407 242 1 0 -7.979116 5.938310 2.933259 243 1 0 -7.392903 8.276959 6.478263 244 1 0 -10.810002 7.081163 1.064038 245 1 0 -8.082597 9.439436 3.391279 246 1 0 -9.658465 12.056643 -0.798940 247 1 0 -8.868205 13.258630 -2.853367 248 1 0 -7.115380 12.187649 -4.266222 249 1 0 -6.691055 10.417121 -5.737560 250 1 0 -4.863392 9.270913 -6.985837 251 1 0 -3.156148 7.966444 -5.699278 252 1 0 -5.652806 6.723674 -2.292061 253 1 0 -5.043989 5.657296 -3.555744 254 1 0 -5.076431 5.098264 -1.872733 255 1 0 0.118430 7.794320 -1.832756 256 1 0 -2.973730 4.959996 -0.929482 257 1 0 -7.641301 12.028831 1.328139 258 1 0 -6.676748 10.996474 2.397496 259 1 0 -6.426031 10.952992 0.641595 260 1 0 -2.112335 -13.131515 -0.245404 261 1 0 -0.850666 -13.731853 0.850153 262 1 0 -2.468698 -14.460961 0.853273 263 1 0 -0.381505 -12.247117 2.623489 264 1 0 -3.450044 -9.779555 4.329932 265 1 0 -0.631801 -3.020492 0.830704 266 1 0 -1.684354 -2.634759 -1.388932 267 1 0 -3.995549 -5.395600 2.015548 268 1 0 -5.068223 -4.974372 -0.174173 269 1 0 -5.203916 -14.350819 2.199959 270 1 0 -6.922128 -15.223898 0.595142 271 1 0 -7.331832 -13.972157 -1.518029 272 1 0 -6.463496 -13.412205 -3.575867 273 1 0 -6.831436 -12.010378 -5.600616 274 1 0 -6.552774 -9.526295 -5.416730 275 1 0 -3.409111 -3.794468 -3.099205 276 1 0 -4.268723 -2.425457 -2.379426 277 1 0 -0.208721 -9.378202 5.917257 278 1 0 -1.954949 -9.665436 5.903529 279 1 0 -6.159296 -11.492777 3.283265 280 1 0 -5.633500 -9.816027 3.520222 281 1 0 -5.919559 -10.445999 1.886186 282 1 0 -1.237956 3.859059 -0.260536 283 1 0 0.196282 4.240488 0.700053 284 1 0 -9.395227 8.633588 4.997840 285 1 0 -9.902328 6.971563 5.341567 --------------------------------------------------------------------- SCF Done: -7466.003430370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 9 Item Value Threshold Converged? Energy change -0.000004 0.000001 NO Maximum Force 0.000087 0.000100 YES RMS Force 0.000015 0.000030 YES Maximum Displacement 0.012985 0.001000 NO RMS Displacement 0.001060 0.000600 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.699264 7.926322 0.302485 2 6 0 -6.649421 7.034002 0.280097 3 6 0 -7.454337 6.081062 0.248069 4 6 0 -8.169737 4.988857 0.233408 5 6 0 -8.730832 3.872558 0.236355 6 6 0 -9.167858 2.641770 0.246294 7 6 0 -9.440050 1.422718 0.260313 8 6 0 -9.560847 0.122323 0.280301 9 6 0 -9.518608 -1.125875 0.303229 10 6 0 -9.308722 -2.414695 0.330947 11 6 0 -8.950686 -3.610993 0.359568 12 6 0 -8.415958 -4.802155 0.390986 13 6 0 -7.752741 -5.860287 0.411431 14 6 0 -6.904100 -6.853412 0.416252 15 6 0 -5.950965 -7.659808 0.398222 16 6 0 -4.852943 -8.363882 0.370864 17 6 0 -3.734662 -8.913959 0.330873 18 6 0 -2.508528 -9.352828 0.261124 19 6 0 -1.293735 -9.627260 0.180283 20 6 0 0.006732 -9.727558 0.111996 21 6 0 1.252664 -9.649939 0.062982 22 6 0 2.531272 -9.387065 0.013586 23 6 0 3.708401 -8.971714 -0.031827 24 6 0 4.867656 -8.371386 -0.076129 25 6 0 5.887853 -7.651859 -0.115504 26 6 0 6.843830 -6.762585 -0.153872 27 6 0 7.635019 -5.796664 -0.187375 28 6 0 8.323871 -4.687211 -0.218249 29 6 0 8.837088 -3.548653 -0.245847 30 6 0 9.216086 -2.299277 -0.287430 31 6 0 9.412108 -1.067862 -0.342034 32 6 0 9.478180 0.233531 -0.395977 33 6 0 9.422130 1.478249 -0.434403 34 6 0 9.243977 2.770007 -0.466971 35 6 0 8.930776 3.978363 -0.479185 36 6 0 8.417318 5.179206 -0.453682 37 6 0 7.766498 6.244095 -0.403721 38 6 0 6.941551 7.254260 -0.335831 39 6 0 6.030043 8.105195 -0.263919 40 6 0 4.965090 8.856710 -0.182515 41 6 0 3.858146 9.429890 -0.102225 42 6 0 2.630310 9.866482 -0.016460 43 6 0 1.409073 10.116855 0.065670 44 6 0 0.108293 10.198934 0.146561 45 6 0 -1.134079 10.083862 0.204732 46 6 0 -2.402827 9.778404 0.247242 47 6 0 -3.558132 9.305246 0.274582 48 6 0 -4.693188 8.663026 0.298577 49 6 0 15.080372 0.890085 -0.443156 50 6 0 13.782260 0.736549 0.053922 51 6 0 13.412217 1.251603 1.400254 52 6 0 14.338137 1.256892 2.448264 53 7 0 12.156239 1.696121 1.550061 54 6 0 11.775485 2.163603 2.745178 55 6 0 12.642828 2.211922 3.840688 56 6 0 13.941306 1.747411 3.684895 57 6 0 15.373619 0.395312 -1.706600 58 6 0 14.370834 -0.229434 -2.434877 59 6 0 13.096559 -0.333968 -1.869998 60 7 0 12.811580 0.135242 -0.649498 61 6 0 10.362030 2.621790 2.864435 62 6 0 11.975548 -0.968720 -2.621422 63 6 0 11.806287 -2.361672 -2.587665 64 6 0 10.731013 -2.931226 -3.258034 65 6 0 9.819382 -2.130322 -3.947004 66 6 0 9.983709 -0.748352 -3.977817 67 6 0 11.068408 -0.161841 -3.320278 68 6 0 9.334628 1.674668 2.971766 69 6 0 8.004500 2.098313 3.024349 70 6 0 7.707457 3.457872 2.981463 71 6 0 8.733648 4.398304 2.890735 72 6 0 10.060438 3.992749 2.824543 73 8 0 6.443858 3.982608 3.002113 74 8 0 8.792031 -2.807778 -4.545662 75 6 0 12.740025 -3.226554 -1.785243 76 6 0 11.251887 1.330272 -3.366651 77 6 0 11.149807 5.016144 2.646428 78 6 0 9.651276 0.205732 3.038383 79 8 0 4.005131 0.454833 -1.779365 80 6 0 7.769763 -2.065308 -5.202748 81 6 0 5.331466 3.096747 3.070287 82 6 0 6.816409 -1.364987 -4.260556 83 6 0 4.985479 -0.114839 -2.571526 84 6 0 6.864353 -1.575324 -2.884563 85 6 0 5.962961 -0.946472 -2.034526 86 6 0 4.916242 0.104580 -3.943529 87 6 0 5.837306 -0.516187 -4.779009 88 6 0 4.402004 1.064452 -0.601954 89 6 0 5.032289 2.378107 1.773250 90 6 0 3.681161 0.779273 0.552710 91 6 0 4.005682 1.433313 1.735705 92 6 0 5.735004 2.655497 0.603106 93 6 0 5.434523 1.996127 -0.582350 94 6 0 -5.909216 9.847850 -5.213345 95 6 0 -5.943671 9.741799 -3.819585 96 6 0 -7.001834 10.417916 -3.021743 97 6 0 -7.495563 11.669127 -3.402529 98 7 0 -7.430222 9.778893 -1.922555 99 6 0 -8.357704 10.368456 -1.158795 100 6 0 -8.903032 11.617753 -1.469694 101 6 0 -8.462993 12.273181 -2.610973 102 6 0 -4.893613 9.198731 -5.902860 103 6 0 -3.948101 8.475297 -5.189475 104 6 0 -4.054460 8.417946 -3.796220 105 7 0 -5.036004 9.039017 -3.130017 106 6 0 -8.788468 9.632894 0.064564 107 6 0 -3.081196 7.652638 -2.969954 108 6 0 -1.765338 8.120766 -2.812601 109 6 0 -0.894657 7.431486 -1.977778 110 6 0 -1.321189 6.298700 -1.287590 111 6 0 -2.619932 5.824130 -1.453349 112 6 0 -3.503658 6.494586 -2.301296 113 6 0 -8.215199 9.950919 1.302785 114 6 0 -8.580305 9.228455 2.441874 115 6 0 -9.519335 8.205782 2.343761 116 6 0 -10.096438 7.899881 1.109990 117 6 0 -9.732025 8.598283 -0.034388 118 8 0 -9.934380 7.427223 3.389180 119 8 0 -0.385183 5.742409 -0.457242 120 6 0 -1.300635 9.389070 -3.479515 121 6 0 -4.893353 5.953977 -2.503233 122 6 0 -10.301131 8.208214 -1.370736 123 6 0 -7.185824 11.042741 1.416533 124 8 0 -3.877213 5.975444 4.925814 125 6 0 -0.760417 4.644668 0.364566 126 6 0 -9.310482 7.606125 4.660436 127 6 0 -1.633054 5.023271 1.541858 128 6 0 -3.178442 5.654786 3.768518 129 6 0 -1.978652 6.347021 1.808377 130 6 0 -2.760233 6.665637 2.912890 131 6 0 -2.840156 4.329505 3.526234 132 6 0 -2.074653 4.020635 2.406921 133 6 0 -5.192277 6.367476 4.792303 134 6 0 -7.864920 7.167117 4.697822 135 6 0 -5.696470 7.214389 5.777187 136 6 0 -7.024077 7.616377 5.717447 137 6 0 -7.346397 6.307442 3.733862 138 6 0 -6.013286 5.914990 3.762937 139 6 0 -6.379098 -12.328368 -3.524088 140 6 0 -6.032941 -11.698475 -2.324316 141 6 0 -5.824033 -12.482668 -1.076981 142 6 0 -6.570222 -13.637548 -0.822438 143 7 0 -4.907039 -12.016225 -0.215835 144 6 0 -4.703722 -12.679637 0.928344 145 6 0 -5.401904 -13.846070 1.254273 146 6 0 -6.349158 -14.327403 0.361676 147 6 0 -6.573444 -11.545645 -4.654396 148 6 0 -6.417944 -10.169895 -4.557243 149 6 0 -6.059154 -9.619659 -3.323106 150 7 0 -5.872884 -10.371344 -2.231225 151 6 0 -3.696180 -12.107802 1.867773 152 6 0 -5.850207 -8.153714 -3.160616 153 6 0 -6.952844 -7.287042 -3.088784 154 6 0 -6.737941 -5.931701 -2.872467 155 6 0 -5.444599 -5.434982 -2.713888 156 6 0 -4.349375 -6.291075 -2.796549 157 6 0 -4.547497 -7.654491 -3.024461 158 6 0 -4.089753 -11.133187 2.793784 159 6 0 -3.139655 -10.563258 3.645843 160 6 0 -1.813547 -10.981361 3.583284 161 6 0 -1.426400 -11.954417 2.660758 162 6 0 -2.355974 -12.517772 1.795621 163 8 0 -0.805671 -10.499773 4.374096 164 8 0 -5.367995 -4.092757 -2.458208 165 6 0 -8.359849 -7.815230 -3.182894 166 6 0 -3.363160 -8.576562 -3.119214 167 6 0 -1.917813 -13.515976 0.758902 168 6 0 -5.525614 -10.692279 2.874687 169 8 0 -1.671321 -4.345662 2.791719 170 6 0 -4.087391 -3.498069 -2.278707 171 6 0 -1.089234 -9.423182 5.263621 172 6 0 -3.452592 -3.782548 -0.934999 173 6 0 -2.255504 -4.222783 1.542580 174 6 0 -4.092559 -4.552060 0.033698 175 6 0 -3.496930 -4.785713 1.267298 176 6 0 -1.601748 -3.445806 0.592217 177 6 0 -2.201992 -3.235410 -0.643589 178 6 0 -1.588541 -5.612443 3.340314 179 6 0 -1.288691 -8.095251 4.568990 180 6 0 -1.926368 -5.760937 4.681463 181 6 0 -1.782448 -7.004680 5.285612 182 6 0 -0.949605 -7.922789 3.229015 183 6 0 -1.108201 -6.691885 2.605481 184 1 0 -2.011864 10.204830 -3.309184 185 1 0 -0.326929 9.695259 -3.088443 186 1 0 -1.204572 9.268241 -4.564425 187 1 0 -11.106020 7.477814 -1.257752 188 1 0 -10.692903 9.077563 -1.910208 189 1 0 -9.519336 7.768131 -2.001242 190 1 0 10.385250 1.820248 -3.817808 191 1 0 11.397549 1.741717 -2.362661 192 1 0 12.139166 1.596158 -3.954598 193 1 0 12.446446 -4.277562 -1.841110 194 1 0 13.774161 -3.138982 -2.137033 195 1 0 12.734405 -2.921534 -0.732183 196 1 0 -3.317492 -9.052840 -4.106194 197 1 0 -2.427644 -8.035245 -2.956456 198 1 0 -3.432599 -9.380183 -2.379585 199 1 0 -8.582411 -8.200114 -4.184647 200 1 0 -8.511901 -8.643183 -2.481468 201 1 0 -9.085396 -7.030865 -2.953271 202 1 0 5.786862 -0.336603 -5.851364 203 1 0 7.611679 -2.241777 -2.469536 204 1 0 6.010074 -1.108067 -0.961436 205 1 0 4.146059 0.759750 -4.337883 206 1 0 10.729972 6.021392 2.561156 207 1 0 11.854655 5.009386 3.485268 208 1 0 11.730580 4.806910 1.740494 209 1 0 8.743962 -0.397515 2.950468 210 1 0 10.340199 -0.087551 2.240705 211 1 0 10.135674 -0.044401 3.990771 212 1 0 14.554094 -0.622797 -3.430748 213 1 0 16.370417 0.509487 -2.123458 214 1 0 15.835492 1.415519 0.132995 215 1 0 15.336430 0.854351 2.308014 216 1 0 14.634140 1.752805 4.521773 217 1 0 12.287829 2.592928 4.793963 218 1 0 6.524154 3.398388 0.614596 219 1 0 5.990088 2.209726 -1.490902 220 1 0 3.447882 1.201945 2.641283 221 1 0 2.880568 0.047582 0.512079 222 1 0 -0.553589 -8.760086 2.665611 223 1 0 -0.851274 -6.564905 1.557708 224 1 0 -2.301694 -4.904213 5.232020 225 1 0 -2.058384 -7.122285 6.331905 226 1 0 -7.573115 -5.242486 -2.788088 227 1 0 -3.338825 -5.925588 -2.649528 228 1 0 7.218202 1.352399 3.063241 229 1 0 8.469900 5.450804 2.841185 230 1 0 9.263791 -0.107821 -4.475185 231 1 0 10.565488 -4.004526 -3.234184 232 1 0 4.488013 3.743981 3.337724 233 1 0 5.465070 2.375899 3.892125 234 1 0 8.209743 -1.351016 -5.916053 235 1 0 7.227626 -2.816909 -5.788660 236 1 0 -1.633383 7.138346 1.151863 237 1 0 -3.036180 7.695102 3.122232 238 1 0 -1.811817 2.982661 2.211600 239 1 0 -3.177140 3.558084 4.211602 240 1 0 -5.616623 5.261745 2.991913 241 1 0 -5.036358 7.557955 6.567215 242 1 0 -7.988721 5.947850 2.937164 243 1 0 -7.406007 8.297795 6.475434 244 1 0 -10.815261 7.086900 1.059333 245 1 0 -8.090258 9.452092 3.382588 246 1 0 -9.655568 12.054528 -0.819476 247 1 0 -8.859278 13.249540 -2.875831 248 1 0 -7.104458 12.172323 -4.281315 249 1 0 -6.679288 10.396423 -5.746901 250 1 0 -4.848991 9.246142 -6.987392 251 1 0 -3.145658 7.944123 -5.692895 252 1 0 -5.650100 6.712961 -2.285967 253 1 0 -5.038981 5.642557 -3.545102 254 1 0 -5.074904 5.088884 -1.860278 255 1 0 0.119795 7.785191 -1.817482 256 1 0 -2.974840 4.954652 -0.910815 257 1 0 -7.644016 12.033467 1.309315 258 1 0 -6.683228 11.005777 2.386505 259 1 0 -6.427175 10.954052 0.631553 260 1 0 -2.115960 -13.132107 -0.248798 261 1 0 -0.849173 -13.727205 0.843933 262 1 0 -2.465182 -14.460629 0.853157 263 1 0 -0.380466 -12.244946 2.619676 264 1 0 -3.449278 -9.778101 4.326810 265 1 0 -0.633166 -3.018157 0.830826 266 1 0 -1.686149 -2.632419 -1.388597 267 1 0 -3.997561 -5.391448 2.017218 268 1 0 -5.070802 -4.970320 -0.172480 269 1 0 -5.202261 -14.349679 2.195859 270 1 0 -6.920880 -15.222312 0.591194 271 1 0 -7.331185 -13.969865 -1.521502 272 1 0 -6.461941 -13.409276 -3.579665 273 1 0 -6.830182 -12.006835 -5.604044 274 1 0 -6.551072 -9.522674 -5.419336 275 1 0 -3.411827 -3.790338 -3.097999 276 1 0 -4.272189 -2.422093 -2.377559 277 1 0 -0.208119 -9.376767 5.914480 278 1 0 -1.954101 -9.664731 5.900682 279 1 0 -6.158145 -11.491572 3.280333 280 1 0 -5.632664 -9.814787 3.517586 281 1 0 -5.919015 -10.444364 1.883401 282 1 0 -1.240217 3.856158 -0.235874 283 1 0 0.191700 4.239864 0.727209 284 1 0 -9.404636 8.652657 4.989695 285 1 0 -9.914988 6.992811 5.338963 --------------------------------------------------------------------- SCF Done: -7466.003433564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 10 Item Value Threshold Converged? Energy change -0.000003 0.000001 NO Maximum Force 0.000071 0.000100 YES RMS Force 0.000014 0.000030 YES Maximum Displacement 0.009930 0.001000 NO RMS Displacement 0.000945 0.000600 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.700392 7.926297 0.305297 2 6 0 -6.650629 7.034050 0.282857 3 6 0 -7.455302 6.080899 0.250716 4 6 0 -8.170199 4.988383 0.236021 5 6 0 -8.731170 3.872019 0.238886 6 6 0 -9.168276 2.641272 0.248554 7 6 0 -9.440736 1.422272 0.262214 8 6 0 -9.561736 0.121897 0.281665 9 6 0 -9.519567 -1.126323 0.303865 10 6 0 -9.309736 -2.415159 0.330706 11 6 0 -8.951689 -3.611476 0.358534 12 6 0 -8.416854 -4.802590 0.389268 13 6 0 -7.753269 -5.860517 0.409129 14 6 0 -6.904320 -6.853359 0.413508 15 6 0 -5.950679 -7.659173 0.395188 16 6 0 -4.852278 -8.362603 0.367745 17 6 0 -3.733928 -8.912574 0.327925 18 6 0 -2.507829 -9.351489 0.258222 19 6 0 -1.293081 -9.626112 0.177440 20 6 0 0.007374 -9.726673 0.109336 21 6 0 1.253338 -9.649563 0.060381 22 6 0 2.532079 -9.387310 0.010838 23 6 0 3.709369 -8.972432 -0.034615 24 6 0 4.868819 -8.372446 -0.078919 25 6 0 5.889133 -7.653086 -0.118286 26 6 0 6.845092 -6.763777 -0.156721 27 6 0 7.636250 -5.797836 -0.190387 28 6 0 8.325125 -4.688399 -0.221411 29 6 0 8.838078 -3.549707 -0.248692 30 6 0 9.216936 -2.300285 -0.289705 31 6 0 9.413468 -1.068925 -0.343930 32 6 0 9.479941 0.232459 -0.397386 33 6 0 9.423472 1.477225 -0.434844 34 6 0 9.244081 2.768814 -0.466234 35 6 0 8.930039 3.976976 -0.477530 36 6 0 8.416566 5.177763 -0.451551 37 6 0 7.765890 6.242742 -0.401045 38 6 0 6.940660 7.252606 -0.332212 39 6 0 6.028974 8.103277 -0.259342 40 6 0 4.964204 8.854959 -0.177208 41 6 0 3.857426 9.428400 -0.096633 42 6 0 2.629719 9.865394 -0.011014 43 6 0 1.408538 10.116162 0.070601 44 6 0 0.107708 10.198411 0.150660 45 6 0 -1.134677 10.083195 0.208125 46 6 0 -2.403380 9.777476 0.250112 47 6 0 -3.558710 9.304386 0.277173 48 6 0 -4.693968 8.662538 0.301214 49 6 0 15.081767 0.892457 -0.452491 50 6 0 13.784587 0.738325 0.046742 51 6 0 13.416601 1.253029 1.393875 52 6 0 14.344245 1.259020 2.440327 53 7 0 12.160692 1.696834 1.545628 54 6 0 11.781525 2.164108 2.741319 55 6 0 12.650554 2.213100 3.835419 56 6 0 13.949263 1.749651 3.677491 57 6 0 15.373230 0.397720 -1.716371 58 6 0 14.369307 -0.227162 -2.443114 59 6 0 13.096025 -0.331972 -1.876105 60 7 0 12.812932 0.136833 -0.655051 61 6 0 10.367917 2.621314 2.862900 62 6 0 11.973887 -0.966620 -2.626098 63 6 0 11.804973 -2.359643 -2.592850 64 6 0 10.729055 -2.929079 -3.262258 65 6 0 9.816409 -2.128083 -3.949753 66 6 0 9.980364 -0.746038 -3.979947 67 6 0 11.065676 -0.159603 -3.323372 68 6 0 9.341286 1.673539 2.971258 69 6 0 8.010981 2.096402 3.025747 70 6 0 7.712933 3.455750 2.983588 71 6 0 8.738450 4.396803 2.891584 72 6 0 10.065400 3.992147 2.823751 73 8 0 6.449023 3.979559 3.006107 74 8 0 8.788646 -2.805450 -4.547799 75 6 0 12.739726 -3.224613 -1.791759 76 6 0 11.248542 1.332618 -3.368924 77 6 0 11.153939 5.016234 2.644651 78 6 0 9.658796 0.204748 3.036978 79 8 0 4.003921 0.452550 -1.772628 80 6 0 7.765295 -2.062844 -5.203084 81 6 0 5.337372 3.092920 3.075865 82 6 0 6.812922 -1.363646 -4.259118 83 6 0 4.983487 -0.115855 -2.566658 84 6 0 6.862046 -1.575939 -2.883429 85 6 0 5.961425 -0.948361 -2.031716 86 6 0 4.913013 0.105431 -3.938248 87 6 0 5.833304 -0.514206 -4.775470 88 6 0 4.402366 1.061715 -0.595528 89 6 0 5.036539 2.374461 1.779174 90 6 0 3.683616 0.775864 0.560235 91 6 0 4.010094 1.429447 1.742964 92 6 0 5.737144 2.652570 0.607923 93 6 0 5.434690 1.993688 -0.577265 94 6 0 -5.900363 9.833977 -5.216990 95 6 0 -5.937711 9.730414 -3.823155 96 6 0 -6.997000 10.408784 -3.028496 97 6 0 -7.489079 11.659527 -3.412882 98 7 0 -7.427708 9.772528 -1.928718 99 6 0 -8.355871 10.364581 -1.167800 100 6 0 -8.899954 11.613488 -1.482476 101 6 0 -8.457437 12.266141 -2.624429 102 6 0 -4.883305 9.183623 -5.903203 103 6 0 -3.939488 8.461170 -5.186475 104 6 0 -4.048715 8.406561 -3.793407 105 7 0 -5.031657 9.028839 -3.130348 106 6 0 -8.789013 9.632536 0.056875 107 6 0 -3.077078 7.643061 -2.963427 108 6 0 -1.761563 8.111641 -2.804596 109 6 0 -0.892715 7.424747 -1.965929 110 6 0 -1.320678 6.293897 -1.273461 111 6 0 -2.619077 5.818831 -1.440786 112 6 0 -3.500965 6.486953 -2.292435 113 6 0 -8.217678 9.953998 1.295099 114 6 0 -8.584582 9.234623 2.435568 115 6 0 -9.523959 8.212111 2.338902 116 6 0 -10.099557 7.903237 1.105189 117 6 0 -9.732971 8.598163 -0.040592 118 8 0 -9.940852 7.436677 3.385888 119 8 0 -0.386643 5.740041 -0.439366 120 6 0 -1.295321 9.378012 -3.474061 121 6 0 -4.890287 5.945815 -2.495581 122 6 0 -10.300429 8.205072 -1.376724 123 6 0 -7.188343 11.046008 1.407542 124 8 0 -3.888677 5.978904 4.937242 125 6 0 -0.763244 4.643461 0.383317 126 6 0 -9.318496 7.618600 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SCF Done: -7466.003436370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 11 Item Value Threshold Converged? Energy change -0.000003 0.000001 NO Maximum Force 0.000092 0.000100 YES RMS Force 0.000015 0.000030 YES Maximum Displacement 0.010397 0.001000 NO RMS Displacement 0.000912 0.000600 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.701269 7.926322 0.308635 2 6 0 -6.651739 7.034344 0.285794 3 6 0 -7.456290 6.081109 0.253033 4 6 0 -8.170827 4.988412 0.237605 5 6 0 -8.731660 3.871975 0.239632 6 6 0 -9.168684 2.641234 0.248208 7 6 0 -9.441303 1.422251 0.260847 8 6 0 -9.562459 0.121914 0.279297 9 6 0 -9.520414 -1.126340 0.300619 10 6 0 -9.310733 -2.415177 0.326740 11 6 0 -8.952708 -3.611523 0.354168 12 6 0 -8.417837 -4.802582 0.384816 13 6 0 -7.753933 -5.860336 0.404707 14 6 0 -6.904779 -6.852962 0.409299 15 6 0 -5.950689 -7.658288 0.391281 16 6 0 -4.851901 -8.361059 0.364327 17 6 0 -3.733452 -8.910907 0.325188 18 6 0 -2.507351 -9.349795 0.255992 19 6 0 -1.292628 -9.624646 0.175663 20 6 0 0.007811 -9.725539 0.108079 21 6 0 1.253835 -9.649015 0.059430 22 6 0 2.532701 -9.387412 0.009917 23 6 0 3.710189 -8.973049 -0.035490 24 6 0 4.869853 -8.373487 -0.079798 25 6 0 5.890369 -7.654393 -0.119215 26 6 0 6.846409 -6.765184 -0.157810 27 6 0 7.637617 -5.799275 -0.191744 28 6 0 8.326570 -4.689907 -0.223062 29 6 0 8.839301 -3.551097 -0.250214 30 6 0 9.218000 -2.301645 -0.290923 31 6 0 9.414990 -1.070330 -0.345106 32 6 0 9.481714 0.231029 -0.398467 33 6 0 9.424772 1.475845 -0.435358 34 6 0 9.244345 2.767283 -0.466040 35 6 0 8.929564 3.975274 -0.476899 36 6 0 8.416041 5.176006 -0.450944 37 6 0 7.765564 6.241137 -0.400382 38 6 0 6.940166 7.250819 -0.331081 39 6 0 6.028348 8.101321 -0.257541 40 6 0 4.963741 8.853113 -0.174729 41 6 0 3.857069 9.426673 -0.093610 42 6 0 2.629490 9.863888 -0.007574 43 6 0 1.408378 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4.395868 2.891602 72 6 0 10.069675 3.992029 2.822753 73 8 0 6.453483 3.977347 3.008518 74 8 0 8.786827 -2.804550 -4.548981 75 6 0 12.740107 -3.223228 -1.796142 76 6 0 11.246193 1.333932 -3.370726 77 6 0 11.157501 5.016733 2.643086 78 6 0 9.665282 0.204345 3.036030 79 8 0 4.003623 0.449485 -1.766869 80 6 0 7.762407 -2.062117 -5.202879 81 6 0 5.342419 3.090070 3.079903 82 6 0 6.810799 -1.363791 -4.257580 83 6 0 4.982596 -0.117780 -2.562411 84 6 0 6.860757 -1.577728 -2.882150 85 6 0 5.960777 -0.951113 -2.029134 86 6 0 4.911208 0.105043 -3.933665 87 6 0 5.830863 -0.513741 -4.772252 88 6 0 4.403315 1.058572 -0.590187 89 6 0 5.040157 2.371538 1.783702 90 6 0 3.686343 0.772300 0.566555 91 6 0 4.014261 1.425900 1.748878 92 6 0 5.739024 2.650030 0.611487 93 6 0 5.435294 1.990971 -0.573239 94 6 0 -5.894569 9.824303 -5.218423 95 6 0 -5.933560 9.723005 -3.824480 96 6 0 -6.993798 10.402768 -3.032166 97 6 0 -7.485027 11.653023 -3.419242 98 7 0 -7.425836 9.768533 -1.931796 99 6 0 -8.354486 10.362358 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8.200088 -1.346801 -5.916546 235 1 0 7.219608 -2.813633 -5.788310 236 1 0 -1.649355 7.135525 1.172269 237 1 0 -3.058969 7.694963 3.137070 238 1 0 -1.814346 2.983573 2.248620 239 1 0 -3.186848 3.561778 4.242697 240 1 0 -5.632689 5.264098 3.009545 241 1 0 -5.056321 7.573813 6.576624 242 1 0 -8.002187 5.958988 2.943286 243 1 0 -7.423036 8.321231 6.473908 244 1 0 -10.821972 7.094464 1.054598 245 1 0 -8.099382 9.466686 3.373345 246 1 0 -9.651395 12.050986 -0.843497 247 1 0 -8.848618 13.237015 -2.902814 248 1 0 -7.090820 12.152525 -4.298749 249 1 0 -6.662443 10.371640 -5.756391 250 1 0 -4.828948 9.215895 -6.986932 251 1 0 -3.130345 7.917748 -5.682362 252 1 0 -5.646578 6.699397 -2.276394 253 1 0 -5.031585 5.625725 -3.530840 254 1 0 -5.071951 5.076959 -1.844334 255 1 0 0.121949 7.773724 -1.794125 256 1 0 -2.976377 4.947723 -0.886253 257 1 0 -7.646276 12.039044 1.289777 258 1 0 -6.689124 11.015073 2.373728 259 1 0 -6.429007 10.955625 0.619536 260 1 0 -2.119147 -13.133337 -0.246216 261 1 0 -0.847904 -13.720737 0.845761 262 1 0 -2.461868 -14.458303 0.861560 263 1 0 -0.381101 -12.237567 2.621883 264 1 0 -3.451529 -9.769162 4.323437 265 1 0 -0.638528 -3.011934 0.826135 266 1 0 -1.689701 -2.630332 -1.394926 267 1 0 -4.004605 -5.381662 2.014458 268 1 0 -5.075879 -4.965166 -0.177403 269 1 0 -5.201397 -14.343749 2.196383 270 1 0 -6.916647 -15.220591 0.590114 271 1 0 -7.325184 -13.971298 -1.524550 272 1 0 -6.456034 -13.410664 -3.582445 273 1 0 -6.824715 -12.009905 -5.607803 274 1 0 -6.548436 -9.525164 -5.424406 275 1 0 -3.414222 -3.790265 -3.103649 276 1 0 -4.275784 -2.421353 -2.386206 277 1 0 -0.211638 -9.365075 5.912820 278 1 0 -1.957098 -9.654918 5.898869 279 1 0 -6.159424 -11.483758 3.277496 280 1 0 -5.633851 -9.806826 3.512642 281 1 0 -5.919763 -10.438637 1.879133 282 1 0 -1.243749 3.851696 -0.203889 283 1 0 0.184790 4.237594 0.763246 284 1 0 -9.416713 8.675894 4.980714 285 1 0 -9.931789 7.018981 5.336416 --------------------------------------------------------------------- SCF Done: -7466.003439069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 12 Item Value Threshold Converged? Energy change -0.000003 0.000001 NO Maximum Force 0.000090 0.000100 YES RMS Force 0.000013 0.000030 YES Maximum Displacement 0.012486 0.001000 NO RMS Displacement 0.000961 0.000600 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.702371 7.926510 0.312711 2 6 0 -6.653339 7.035097 0.289474 3 6 0 -7.458027 6.082005 0.255925 4 6 0 -8.172451 4.989296 0.239422 5 6 0 -8.733148 3.872783 0.240200 6 6 0 -9.169874 2.641973 0.247180 7 6 0 -9.442396 1.422941 0.258369 8 6 0 -9.563475 0.122623 0.275483 9 6 0 -9.521415 -1.125666 0.295757 10 6 0 -9.311771 -2.414481 0.321145 11 6 0 -8.953649 -3.610826 0.348287 12 6 0 -8.418683 -4.801800 0.379073 13 6 0 -7.754467 -5.859383 0.399229 14 6 0 -6.905174 -6.851860 0.404289 15 6 0 -5.950747 -7.656836 0.386816 16 6 0 -4.851625 -8.359054 0.360602 17 6 0 -3.733081 -8.908808 0.322392 18 6 0 -2.506951 -9.347649 0.253907 19 6 0 -1.292243 -9.622775 0.174221 20 6 0 0.008179 -9.724071 0.107352 21 6 0 1.254280 -9.648171 0.059172 22 6 0 2.533258 -9.387206 0.009827 23 6 0 3.710971 -8.973388 -0.035413 24 6 0 4.870880 -8.374347 -0.079620 25 6 0 5.891715 -7.655661 -0.118996 26 6 0 6.848012 -6.766759 -0.157670 27 6 0 7.639437 -5.801009 -0.191828 28 6 0 8.328620 -4.691811 -0.223440 29 6 0 8.841305 -3.552961 -0.250510 30 6 0 9.219920 -2.303504 -0.291055 31 6 0 9.417257 -1.072225 -0.345484 32 6 0 9.484022 0.229108 -0.399121 33 6 0 9.426591 1.473952 -0.435833 34 6 0 9.245415 2.765284 -0.466288 35 6 0 8.929987 3.973119 -0.477254 36 6 0 8.416191 5.173734 -0.451957 37 6 0 7.765769 6.238952 -0.401997 38 6 0 6.940197 7.248494 -0.332901 39 6 0 6.028217 8.098843 -0.259177 40 6 0 4.963643 8.850575 -0.175936 41 6 0 3.856953 9.424030 -0.094176 42 6 0 2.629463 9.861228 -0.007276 43 6 0 1.408427 10.112423 0.075357 44 6 0 0.107695 10.195009 0.156089 45 6 0 -1.134701 10.079927 0.214046 46 6 0 -2.403383 9.774304 0.256500 47 6 0 -3.558952 9.301821 0.283852 48 6 0 -4.694835 8.661231 0.308368 49 6 0 15.085552 0.896404 -0.464637 50 6 0 13.789588 0.741571 0.037545 51 6 0 13.424229 1.256847 1.385202 52 6 0 14.354447 1.265155 2.429290 53 7 0 12.167897 1.698730 1.539806 54 6 0 11.790972 2.166165 2.736209 55 6 0 12.662581 2.216940 3.828126 56 6 0 13.961647 1.755757 3.667151 57 6 0 15.374573 0.401450 -1.728913 58 6 0 14.369527 -0.224214 -2.453242 59 6 0 13.097495 -0.329489 -1.883607 60 7 0 12.816637 0.139228 -0.661907 61 6 0 10.377152 2.621774 2.860554 62 6 0 11.974430 -0.964830 -2.631502 63 6 0 11.806517 -2.357967 -2.598412 64 6 0 10.730018 -2.927842 -3.266448 65 6 0 9.815833 -2.127348 -3.952538 66 6 0 9.978640 -0.745176 -3.982268 67 6 0 11.064466 -0.158211 -3.326958 68 6 0 9.351718 1.673002 2.970298 69 6 0 8.020982 2.094466 3.026704 70 6 0 7.721329 3.453410 2.984496 71 6 0 8.745901 4.395509 2.890741 72 6 0 10.073182 3.992395 2.821625 73 8 0 6.457107 3.975921 3.008504 74 8 0 8.787885 -2.805364 -4.549280 75 6 0 12.742262 -3.222332 -1.798038 76 6 0 11.245710 1.334170 -3.371953 77 6 0 11.160420 5.017654 2.641810 78 6 0 9.670713 0.204524 3.035641 79 8 0 4.004635 0.444977 -1.763115 80 6 0 7.762508 -2.063447 -5.202357 81 6 0 5.346455 3.088142 3.081282 82 6 0 6.811168 -1.365842 -4.256330 83 6 0 4.983173 -0.121617 -2.559640 84 6 0 6.861333 -1.581169 -2.881115 85 6 0 5.961521 -0.955371 -2.027370 86 6 0 4.911793 0.102879 -3.930604 87 6 0 5.831432 -0.514935 -4.769934 88 6 0 4.405222 1.054553 -0.587022 89 6 0 5.043451 2.368841 1.785782 90 6 0 3.689498 0.768310 0.570506 91 6 0 4.018191 1.422496 1.752267 92 6 0 5.741188 2.647148 0.612832 93 6 0 5.436845 1.987347 -0.571306 94 6 0 -5.892601 9.815782 -5.218474 95 6 0 -5.932113 9.717023 -3.824346 96 6 0 -6.992574 10.398348 -3.033778 97 6 0 -7.483524 11.647946 -3.423393 98 7 0 -7.425010 9.766184 -1.932347 99 6 0 -8.353759 10.361702 -1.174753 100 6 0 -8.896490 11.609876 -1.494505 101 6 0 -8.452342 12.258050 -2.638327 102 6 0 -4.875053 9.162339 -5.900876 103 6 0 -3.932903 8.441668 -5.180264 104 6 0 -4.044201 8.391862 -3.787303 105 7 0 -5.027611 9.017258 -3.127535 106 6 0 -8.789351 9.634396 0.051746 107 6 0 -3.074691 7.630381 -2.953208 108 6 0 -1.759270 8.098507 -2.792896 109 6 0 -0.893008 7.413965 -1.949592 110 6 0 -1.323200 6.285525 -1.254740 111 6 0 -2.621449 5.810570 -1.423964 112 6 0 -3.501002 6.476676 -2.279507 113 6 0 -8.219236 9.959286 1.289672 114 6 0 -8.588437 9.243805 2.431882 115 6 0 -9.529424 8.222559 2.337283 116 6 0 -10.103888 7.910580 1.103851 117 6 0 -9.734793 8.601223 -0.043697 118 8 0 -9.949274 7.451413 3.386122 119 8 0 -0.391687 5.733883 -0.416655 120 6 0 -1.290491 9.362008 -3.465735 121 6 0 -4.890115 5.935569 -2.483897 122 6 0 -10.301726 8.205415 -1.379143 123 6 0 -7.188894 11.050520 1.400018 124 8 0 -3.905616 5.975447 4.952326 125 6 0 -0.769931 4.638049 0.406313 126 6 0 -9.328150 7.635876 4.657887 127 6 0 -1.646981 5.019039 1.579353 128 6 0 -3.201923 5.653842 3.798467 129 6 0 -1.999979 6.342261 1.838288 130 6 0 -2.786250 6.662526 2.939024 131 6 0 -2.856079 4.329096 3.563783 132 6 0 -2.085692 4.018503 2.448408 133 6 0 -5.217087 6.376611 4.811385 134 6 0 -7.884734 7.191010 4.701813 135 6 0 -5.720163 7.231831 5.789496 136 6 0 -7.045320 7.640902 5.722320 137 6 0 -7.367079 6.323612 3.744206 138 6 0 -6.036569 5.923578 3.781004 139 6 0 -6.371157 -12.331453 -3.528051 140 6 0 -6.027503 -11.699510 -2.328678 141 6 0 -5.818363 -12.481284 -1.079756 142 6 0 -6.562515 -13.637472 -0.824888 143 7 0 -4.904546 -12.011025 -0.217557 144 6 0 -4.702278 -12.672116 0.928302 145 6 0 -5.399359 -13.838743 1.255278 146 6 0 -6.343483 -14.324023 0.361419 147 6 0 -6.566255 -11.550544 -4.659373 148 6 0 -6.413109 -10.174364 -4.564016 149 6 0 -6.056339 -9.622075 -3.330303 150 7 0 -5.870267 -10.371957 -2.237103 151 6 0 -3.696853 -12.097601 1.868253 152 6 0 -5.849609 -8.155641 -3.169424 153 6 0 -6.952925 -7.289999 -3.099132 154 6 0 -6.739379 -5.934373 -2.883130 155 6 0 -5.446653 -5.436049 -2.724621 156 6 0 -4.350641 -6.291414 -2.805424 157 6 0 -4.547419 -7.655211 -3.032098 158 6 0 -4.092048 -11.120821 2.791278 159 6 0 -3.143290 -10.548835 3.643398 160 6 0 -1.816758 -10.966263 3.583437 161 6 0 -1.428334 -11.941969 2.664265 162 6 0 -2.356553 -12.508061 1.799530 163 8 0 -0.810157 -10.481801 4.373709 164 8 0 -5.371274 -4.093414 -2.471324 165 6 0 -8.359325 -7.819301 -3.193885 166 6 0 -3.361944 -8.576132 -3.124474 167 6 0 -1.916956 -13.509801 0.766937 168 6 0 -5.528014 -10.679889 2.869291 169 8 0 -1.683256 -4.329905 2.784832 170 6 0 -4.091160 -3.497293 -2.291886 171 6 0 -1.095403 -9.404191 5.261369 172 6 0 -3.458293 -3.777774 -0.946593 173 6 0 -2.264815 -4.210260 1.534061 174 6 0 -4.100122 -4.543626 0.023803 175 6 0 -3.506273 -4.773095 1.258987 176 6 0 -1.609100 -3.437135 0.582028 177 6 0 -2.207689 -3.230570 -0.655249 178 6 0 -1.598242 -5.595934 3.334668 179 6 0 -1.295865 -8.077394 4.565324 180 6 0 -1.934031 -5.743145 4.676446 181 6 0 -1.788862 -6.986234 5.281604 182 6 0 -0.958610 -7.906217 3.224733 183 6 0 -1.118388 -6.675948 2.600305 184 1 0 -2.001770 10.179552 -3.304148 185 1 0 -0.318166 9.670221 -3.072836 186 1 0 -1.189820 9.234295 -4.549473 187 1 0 -11.106038 7.474564 -1.264977 188 1 0 -10.694002 9.072436 -1.922108 189 1 0 -9.518898 7.764187 -2.007534 190 1 0 10.376220 1.823492 -3.818307 191 1 0 11.396048 1.744735 -2.368297 192 1 0 12.129692 1.602193 -3.963943 193 1 0 12.450199 -4.273761 -1.853964 194 1 0 13.776063 -3.133217 -2.150436 195 1 0 12.737501 -2.918056 -0.744712 196 1 0 -3.315589 -9.054311 -4.110519 197 1 0 -2.427407 -8.033217 -2.961830 198 1 0 -3.431206 -9.378919 -2.383939 199 1 0 -8.580689 -8.207399 -4.194658 200 1 0 -8.511912 -8.645564 -2.490473 201 1 0 -9.085961 -7.035105 -2.967151 202 1 0 5.779586 -0.331476 -5.841571 203 1 0 7.609313 -2.249091 -2.469651 204 1 0 6.010341 -1.121028 -0.954981 205 1 0 4.141183 0.759792 -4.321238 206 1 0 10.738682 6.021845 2.553470 207 1 0 11.864733 5.015014 3.481146 208 1 0 11.742417 4.807112 1.736960 209 1 0 8.763848 -0.399814 2.950974 210 1 0 10.357293 -0.087730 2.235542 211 1 0 10.158849 -0.044685 3.986348 212 1 0 14.549296 -0.617547 -3.449761 213 1 0 16.369758 0.516317 -2.149424 214 1 0 15.842456 1.422613 0.108469 215 1 0 15.353442 0.865788 2.285026 216 1 0 14.657840 1.762797 4.501226 217 1 0 12.310757 2.598040 4.782542 218 1 0 6.529266 3.391156 0.621678 219 1 0 5.988804 2.202052 -1.481801 220 1 0 3.464383 1.190533 2.660154 221 1 0 2.889523 0.035747 0.532948 222 1 0 -0.563268 -8.744074 2.661659 223 1 0 -0.862788 -6.549509 1.552165 224 1 0 -2.308980 -4.886062 5.226707 225 1 0 -2.063310 -7.103286 6.328340 226 1 0 -7.575085 -5.245764 -2.798992 227 1 0 -3.340502 -5.924983 -2.657847 228 1 0 7.235814 1.347455 3.067856 229 1 0 8.480128 5.447543 2.841414 230 1 0 9.256735 -0.105010 -4.477248 231 1 0 10.565000 -4.001233 -3.242547 232 1 0 4.503147 3.734045 3.352546 233 1 0 5.484374 2.368188 3.903245 234 1 0 8.199291 -1.347909 -5.916354 235 1 0 7.219822 -2.815337 -5.787419 236 1 0 -1.656355 7.132001 1.178951 237 1 0 -3.067693 7.691717 3.142378 238 1 0 -1.816876 2.980918 2.259284 239 1 0 -3.191110 3.559415 4.252041 240 1 0 -5.640415 5.263186 3.015804 241 1 0 -5.061570 7.575823 6.580609 242 1 0 -8.008503 5.963241 2.947076 243 1 0 -7.426633 8.328210 6.475291 244 1 0 -10.824880 7.099323 1.056319 245 1 0 -8.101020 9.471923 3.372922 246 1 0 -9.649966 12.051355 -0.848576 247 1 0 -8.846812 13.233238 -2.910107 248 1 0 -7.089221 12.145645 -4.303868 249 1 0 -6.659999 10.362603 -5.757634 250 1 0 -4.826661 9.203677 -6.985508 251 1 0 -3.129011 7.907434 -5.678115 252 1 0 -5.647934 6.694875 -2.271536 253 1 0 -5.032163 5.620740 -3.525232 254 1 0 -5.073438 5.072635 -1.838552 255 1 0 0.120805 7.768323 -1.786583 256 1 0 -2.979252 4.944507 -0.877874 257 1 0 -7.645051 12.041482 1.286865 258 1 0 -6.688355 11.017469 2.371197 259 1 0 -6.428885 10.956544 0.616960 260 1 0 -2.117219 -13.131732 -0.242531 261 1 0 -0.847840 -13.718563 0.851827 262 1 0 -2.462204 -14.455228 0.866191 263 1 0 -0.382282 -12.232504 2.625814 264 1 0 -3.453838 -9.762325 4.322414 265 1 0 -0.640476 -3.009343 0.820340 266 1 0 -1.690621 -2.630415 -1.401712 267 1 0 -4.008260 -5.375606 2.010593 268 1 0 -5.078396 -4.961817 -0.182396 269 1 0 -5.201487 -14.339513 2.198755 270 1 0 -6.913928 -15.219670 0.591240 271 1 0 -7.320892 -13.973101 -1.525161 272 1 0 -6.452318 -13.412566 -3.582361 273 1 0 -6.821076 -12.013473 -5.608700 274 1 0 -6.547013 -9.528491 -5.426986 275 1 0 -3.414643 -3.791378 -3.109717 276 1 0 -4.276614 -2.421761 -2.394339 277 1 0 -0.214583 -9.355816 5.912575 278 1 0 -1.959927 -9.646492 5.898686 279 1 0 -6.161201 -11.477883 3.276505 280 1 0 -5.635570 -9.800766 3.509884 281 1 0 -5.920550 -10.434637 1.877000 282 1 0 -1.246816 3.848136 -0.194560 283 1 0 0.180768 4.234494 0.773863 284 1 0 -9.419108 8.684752 4.980567 285 1 0 -9.937165 7.029304 5.338453 --------------------------------------------------------------------- SCF Done: -7466.003441589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 13 Item Value Threshold Converged? Energy change -0.000003 0.000001 NO Maximum Force 0.000068 0.000100 YES RMS Force 0.000012 0.000030 YES Maximum Displacement 0.013544 0.001000 NO RMS Displacement 0.000939 0.000600 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.703600 7.926782 0.317036 2 6 0 -6.655234 7.036102 0.293705 3 6 0 -7.460226 6.083281 0.259588 4 6 0 -8.174765 4.990682 0.242162 5 6 0 -8.735365 3.874105 0.241799 6 6 0 -9.171684 2.643164 0.247248 7 6 0 -9.443931 1.424047 0.257026 8 6 0 -9.564743 0.123710 0.272829 9 6 0 -9.522528 -1.124602 0.292068 10 6 0 -9.312778 -2.413397 0.316708 11 6 0 -8.954432 -3.609697 0.343501 12 6 0 -8.419284 -4.800577 0.374301 13 6 0 -7.754734 -5.857965 0.394571 14 6 0 -6.905309 -6.850325 0.399917 15 6 0 -5.950645 -7.655050 0.382801 16 6 0 -4.851234 -8.356827 0.357131 17 6 0 -3.732626 -8.906521 0.319672 18 6 0 -2.506447 -9.345294 0.251710 19 6 0 -1.291758 -9.620710 0.172524 20 6 0 0.008648 -9.722434 0.106272 21 6 0 1.254817 -9.647148 0.058524 22 6 0 2.533895 -9.386757 0.009372 23 6 0 3.711826 -8.973477 -0.035634 24 6 0 4.871995 -8.374987 -0.079641 25 6 0 5.893205 -7.656793 -0.118847 26 6 0 6.849882 -6.768327 -0.157423 27 6 0 7.641623 -5.802818 -0.191617 28 6 0 8.331123 -4.693836 -0.223348 29 6 0 8.843885 -3.555004 -0.250236 30 6 0 9.222440 -2.305538 -0.290611 31 6 0 9.419944 -1.074286 -0.345392 32 6 0 9.486500 0.227044 -0.399483 33 6 0 9.428554 1.471876 -0.436251 34 6 0 9.246928 2.763155 -0.466812 35 6 0 8.930997 3.970860 -0.478262 36 6 0 8.416785 5.171329 -0.454048 37 6 0 7.766316 6.236573 -0.405167 38 6 0 6.940587 7.246036 -0.336832 39 6 0 6.028456 8.096265 -0.263402 40 6 0 4.963794 8.847832 -0.180085 41 6 0 3.856987 9.421019 -0.097781 42 6 0 2.629527 9.858024 -0.009856 43 6 0 1.408560 10.109242 0.073977 44 6 0 0.107941 10.192017 0.155974 45 6 0 -1.134449 10.077274 0.215057 46 6 0 -2.403188 9.772098 0.258591 47 6 0 -3.558997 9.300220 0.286767 48 6 0 -4.695330 8.660495 0.312115 49 6 0 15.088038 0.898333 -0.466180 50 6 0 13.792235 0.743234 0.036407 51 6 0 13.427114 1.258768 1.383935 52 6 0 14.357870 1.268175 2.427545 53 7 0 12.170400 1.699630 1.539170 54 6 0 11.793843 2.167329 2.735615 55 6 0 12.666046 2.219034 3.827036 56 6 0 13.965214 1.758669 3.665513 57 6 0 15.376821 0.403206 -1.730408 58 6 0 14.371824 -0.222663 -2.454423 59 6 0 13.099983 -0.328538 -1.884431 60 7 0 12.819271 0.140268 -0.662669 61 6 0 10.379902 2.622343 2.860071 62 6 0 11.977164 -0.964526 -2.631956 63 6 0 11.809993 -2.357732 -2.598711 64 6 0 10.733755 -2.928226 -3.266609 65 6 0 9.819084 -2.128289 -3.952742 66 6 0 9.981035 -0.746036 -3.982507 67 6 0 11.066608 -0.158436 -3.327284 68 6 0 9.354852 1.673160 2.969871 69 6 0 8.023890 2.093986 3.026033 70 6 0 7.723688 3.452784 2.983269 71 6 0 8.747901 4.395339 2.889430 72 6 0 10.075384 3.992826 2.820793 73 8 0 6.459318 3.974860 3.006671 74 8 0 8.791764 -2.807086 -4.549590 75 6 0 12.746067 -3.221528 -1.798149 76 6 0 11.246988 1.334012 -3.372490 77 6 0 11.162186 5.018590 2.641307 78 6 0 9.674530 0.204843 3.035620 79 8 0 4.007242 0.439566 -1.761814 80 6 0 7.765644 -2.065968 -5.202451 81 6 0 5.348962 3.086673 3.080395 82 6 0 6.814212 -1.368911 -4.256165 83 6 0 4.985961 -0.126086 -2.558805 84 6 0 6.864248 -1.585284 -2.881118 85 6 0 5.964225 -0.960199 -2.027063 86 6 0 4.914509 0.099200 -3.929650 87 6 0 5.834254 -0.517979 -4.769316 88 6 0 4.407972 1.050112 -0.586285 89 6 0 5.046164 2.366074 1.785604 90 6 0 3.692802 0.764065 0.571666 91 6 0 4.021410 1.419156 1.752921 92 6 0 5.743440 2.644013 0.612281 93 6 0 5.439073 1.983435 -0.571425 94 6 0 -5.893401 9.807013 -5.218250 95 6 0 -5.932592 9.711382 -3.823855 96 6 0 -6.992738 10.394558 -3.034698 97 6 0 -7.483655 11.643413 -3.426797 98 7 0 -7.425005 9.764654 -1.931817 99 6 0 -8.353619 10.361850 -1.175276 100 6 0 -8.895948 11.609593 -1.497332 101 6 0 -8.452009 12.255294 -2.642581 102 6 0 -4.876366 9.151608 -5.899469 103 6 0 -3.934434 8.432037 -5.177584 104 6 0 -4.045368 8.385210 -3.784474 105 7 0 -5.028137 9.012760 -3.125721 106 6 0 -8.789576 9.636595 0.052222 107 6 0 -3.076472 7.624586 -2.949102 108 6 0 -1.760852 8.092100 -2.788992 109 6 0 -0.895289 7.408180 -1.944433 110 6 0 -1.326312 6.280738 -1.248515 111 6 0 -2.624728 5.806210 -1.417697 112 6 0 -3.503690 6.471822 -2.274223 113 6 0 -8.218962 9.962315 1.289695 114 6 0 -8.589010 9.248679 2.432807 115 6 0 -9.531216 8.228455 2.339466 116 6 0 -10.105828 7.915367 1.106374 117 6 0 -9.736092 8.604280 -0.042014 118 8 0 -9.952316 7.459295 3.389233 119 8 0 -0.395429 5.729787 -0.409310 120 6 0 -1.291081 9.354170 -3.463750 121 6 0 -4.893007 5.931234 -2.478511 122 6 0 -10.303714 8.207596 -1.376885 123 6 0 -7.187581 11.052680 1.398659 124 8 0 -3.911979 5.973075 4.958098 125 6 0 -0.774094 4.634318 0.414027 126 6 0 -9.330953 7.644321 4.660817 127 6 0 -1.651657 5.015842 1.586486 128 6 0 -3.207715 5.651482 3.804594 129 6 0 -2.005574 6.339075 1.844288 130 6 0 -2.792413 6.659749 2.944465 131 6 0 -2.861127 4.326752 3.570975 132 6 0 -2.090189 4.015719 2.456090 133 6 0 -5.222405 6.377388 4.816268 134 6 0 -7.888316 7.197032 4.705274 135 6 0 -5.723921 7.234599 5.793389 136 6 0 -7.048266 7.646306 5.725487 137 6 0 -7.372197 6.327725 3.748524 138 6 0 -6.042525 5.925094 3.786036 139 6 0 -6.369078 -12.332361 -3.528353 140 6 0 -6.026288 -11.699512 -2.329223 141 6 0 -5.817079 -12.480380 -1.079826 142 6 0 -6.560458 -13.637022 -0.824704 143 7 0 -4.904082 -12.008841 -0.217362 144 6 0 -4.701998 -12.669123 0.929074 145 6 0 -5.398672 -13.835917 1.256394 146 6 0 -6.341750 -14.322510 0.362248 147 6 0 -6.564235 -11.552197 -4.660176 148 6 0 -6.412017 -10.175956 -4.565683 149 6 0 -6.055896 -9.622599 -3.332216 150 7 0 -5.869907 -10.371721 -2.238434 151 6 0 -3.697313 -12.093648 1.869074 152 6 0 -5.849726 -8.156079 -3.172190 153 6 0 -6.953166 -7.290572 -3.102593 154 6 0 -6.739835 -5.934768 -2.887505 155 6 0 -5.447181 -5.436076 -2.729491 156 6 0 -4.351040 -6.291323 -2.809545 157 6 0 -4.547575 -7.655347 -3.035055 158 6 0 -4.093032 -11.115931 2.790889 159 6 0 -3.144757 -10.543035 3.642933 160 6 0 -1.818182 -10.960413 3.584024 161 6 0 -1.429220 -11.937169 2.666153 162 6 0 -2.356989 -12.504234 1.801529 163 8 0 -0.811930 -10.475082 4.374166 164 8 0 -5.372059 -4.093224 -2.477376 165 6 0 -8.359424 -7.820240 -3.196763 166 6 0 -3.361952 -8.576106 -3.126432 167 6 0 -1.916547 -13.506887 0.770209 168 6 0 -5.528996 -10.674874 2.867538 169 8 0 -1.686143 -4.324685 2.780289 170 6 0 -4.092005 -3.496756 -2.298135 171 6 0 -1.097705 -9.396882 5.260995 172 6 0 -3.459609 -3.776205 -0.952423 173 6 0 -2.267102 -4.206423 1.529086 174 6 0 -4.102252 -4.540374 0.018787 175 6 0 -3.508883 -4.768697 1.254374 176 6 0 -1.610638 -3.434885 0.576349 177 6 0 -2.208755 -3.229445 -0.661385 178 6 0 -1.600914 -5.590210 3.331283 179 6 0 -1.298007 -8.070580 4.563923 180 6 0 -1.936107 -5.736200 4.673358 181 6 0 -1.790683 -6.978755 5.279473 182 6 0 -0.961304 -7.900618 3.223056 183 6 0 -1.121365 -6.670857 2.597681 184 1 0 -2.002292 10.172275 -3.304836 185 1 0 -0.319082 9.662931 -3.070456 186 1 0 -1.189140 9.224074 -4.547112 187 1 0 -11.108229 7.477125 -1.261694 188 1 0 -10.695990 9.074272 -1.920411 189 1 0 -9.521436 7.765545 -2.005381 190 1 0 10.377021 1.822893 -3.818383 191 1 0 11.397831 1.744768 -2.368984 192 1 0 12.130489 1.602547 -3.964990 193 1 0 12.454620 -4.273128 -1.854108 194 1 0 13.779934 -3.131902 -2.150238 195 1 0 12.740889 -2.917258 -0.744820 196 1 0 -3.315370 -9.055259 -4.112003 197 1 0 -2.427545 -8.032930 -2.963966 198 1 0 -3.431203 -9.378370 -2.385321 199 1 0 -8.580745 -8.209629 -4.197047 200 1 0 -8.511915 -8.645716 -2.492388 201 1 0 -9.086262 -7.035961 -2.970964 202 1 0 5.782611 -0.333794 -5.840839 203 1 0 7.612139 -2.253547 -2.470041 204 1 0 6.012642 -1.126886 -0.954812 205 1 0 4.143430 0.755729 -4.319999 206 1 0 10.739810 6.022389 2.551464 207 1 0 11.865328 5.017335 3.481633 208 1 0 11.745573 4.807744 1.737435 209 1 0 8.767888 -0.399881 2.951343 210 1 0 10.361114 -0.087316 2.235500 211 1 0 10.162913 -0.043810 3.986346 212 1 0 14.551525 -0.616313 -3.450837 213 1 0 16.371779 0.518651 -2.151323 214 1 0 15.845013 1.424694 0.106672 215 1 0 15.357009 0.869281 2.283078 216 1 0 14.661995 1.766748 4.499098 217 1 0 12.314362 2.599911 4.781599 218 1 0 6.530784 3.388786 0.620588 219 1 0 5.991038 2.197838 -1.481988 220 1 0 3.467868 1.187591 2.661077 221 1 0 2.893378 0.030895 0.534765 222 1 0 -0.566525 -8.739087 2.660514 223 1 0 -0.865997 -6.544932 1.549422 224 1 0 -2.310693 -4.878652 5.223143 225 1 0 -2.064811 -7.095081 6.326376 226 1 0 -7.575634 -5.246234 -2.803666 227 1 0 -3.340987 -5.924561 -2.662198 228 1 0 7.238997 1.346693 3.067229 229 1 0 8.481584 5.447196 2.839340 230 1 0 9.258637 -0.106338 -4.477376 231 1 0 10.569179 -4.001678 -3.242473 232 1 0 4.505506 3.732563 3.351221 233 1 0 5.487385 2.367604 3.903044 234 1 0 8.201720 -1.350281 -5.916730 235 1 0 7.223300 -2.818381 -5.787166 236 1 0 -1.662145 7.128463 1.184432 237 1 0 -3.074677 7.688952 3.146648 238 1 0 -1.820844 2.978121 2.267796 239 1 0 -3.196251 3.557398 4.259547 240 1 0 -5.647480 5.263148 3.021595 241 1 0 -5.064836 7.578162 6.584275 242 1 0 -8.014350 5.967752 2.951802 243 1 0 -7.428541 8.334867 6.477832 244 1 0 -10.827716 7.104850 1.059888 245 1 0 -8.101517 9.477305 3.373693 246 1 0 -9.649086 12.052548 -0.852014 247 1 0 -8.846378 13.230034 -2.916135 248 1 0 -7.089612 12.139213 -4.308448 249 1 0 -6.660833 10.352860 -5.758347 250 1 0 -4.828051 9.190722 -6.984194 251 1 0 -3.131136 7.896080 -5.674556 252 1 0 -5.650691 6.690765 -2.266434 253 1 0 -5.034997 5.616137 -3.519778 254 1 0 -5.076578 5.068418 -1.833075 255 1 0 0.118568 7.762448 -1.781539 256 1 0 -2.982944 4.940789 -0.870845 257 1 0 -7.643139 12.043944 1.285667 258 1 0 -6.686134 11.019560 2.369371 259 1 0 -6.428370 10.957797 0.614950 260 1 0 -2.113974 -13.128811 -0.239833 261 1 0 -0.847866 -13.716932 0.857426 262 1 0 -2.463172 -14.451603 0.868484 263 1 0 -0.383186 -12.227888 2.628802 264 1 0 -3.455510 -9.755780 4.320999 265 1 0 -0.641935 -3.007175 0.814425 266 1 0 -1.691131 -2.630572 -1.408493 267 1 0 -4.011673 -5.369601 2.006733 268 1 0 -5.080688 -4.958236 -0.187261 269 1 0 -5.201081 -14.335825 2.200394 270 1 0 -6.911741 -15.218387 0.592335 271 1 0 -7.318059 -13.973777 -1.525264 272 1 0 -6.449311 -13.413562 -3.582193 273 1 0 -6.818629 -12.015864 -5.609270 274 1 0 -6.545784 -9.530807 -5.429222 275 1 0 -3.415303 -3.791357 -3.115612 276 1 0 -4.277628 -2.421345 -2.401498 277 1 0 -0.217130 -9.348020 5.912487 278 1 0 -1.962552 -9.638876 5.897979 279 1 0 -6.162558 -11.472341 3.275219 280 1 0 -5.636962 -9.794988 3.507009 281 1 0 -5.920923 -10.430757 1.874722 282 1 0 -1.250724 3.844185 -0.186765 283 1 0 0.176469 4.230935 0.782156 284 1 0 -9.420272 8.693753 4.982149 285 1 0 -9.941042 7.039649 5.342111 --------------------------------------------------------------------- SCF Done: -7466.003443834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 14 Item Value Threshold Converged? Energy change -0.000002 0.000001 NO Maximum Force 0.000069 0.000100 YES RMS Force 0.000012 0.000030 YES Maximum Displacement 0.015602 0.001000 NO RMS Displacement 0.001012 0.000600 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.705031 7.926928 0.321874 2 6 0 -6.657454 7.037078 0.298848 3 6 0 -7.462790 6.084544 0.264502 4 6 0 -8.177589 4.992112 0.246461 5 6 0 -8.738126 3.875485 0.245221 6 6 0 -9.174013 2.644376 0.249339 7 6 0 -9.445921 1.425168 0.257840 8 6 0 -9.566371 0.124776 0.272397 9 6 0 -9.523930 -1.123547 0.290571 10 6 0 -9.313986 -2.412338 0.314334 11 6 0 -8.955320 -3.608559 0.340540 12 6 0 -8.419920 -4.799352 0.371004 13 6 0 -7.754949 -5.856474 0.391011 14 6 0 -6.905327 -6.848687 0.396238 15 6 0 -5.950438 -7.653141 0.379101 16 6 0 -4.850695 -8.354443 0.353612 17 6 0 -3.732035 -8.904051 0.316622 18 6 0 -2.505767 -9.342660 0.248879 19 6 0 -1.291111 -9.618367 0.169974 20 6 0 0.009283 -9.720558 0.104211 21 6 0 1.255513 -9.645948 0.056857 22 6 0 2.534706 -9.386153 0.007939 23 6 0 3.712868 -8.973474 -0.036744 24 6 0 4.873343 -8.375600 -0.080448 25 6 0 5.894983 -7.657990 -0.119356 26 6 0 6.852142 -6.770052 -0.157667 27 6 0 7.644253 -5.804837 -0.191712 28 6 0 8.334123 -4.696090 -0.223381 29 6 0 8.847002 -3.557297 -0.249949 30 6 0 9.225460 -2.307794 -0.290076 31 6 0 9.423010 -1.076572 -0.345253 32 6 0 9.489134 0.224775 -0.399889 33 6 0 9.430554 1.469552 -0.436801 34 6 0 9.248585 2.760792 -0.467613 35 6 0 8.932156 3.968353 -0.479752 36 6 0 8.417396 5.168630 -0.456884 37 6 0 7.766826 6.233858 -0.409379 38 6 0 6.940954 7.243281 -0.342130 39 6 0 6.028710 8.093435 -0.269289 40 6 0 4.963909 8.844828 -0.186140 41 6 0 3.856947 9.417685 -0.103387 42 6 0 2.629485 9.854437 -0.014363 43 6 0 1.408590 10.105612 0.070875 44 6 0 0.108095 10.188558 0.154444 45 6 0 -1.134270 10.074220 0.214987 46 6 0 -2.403083 9.769594 0.259979 47 6 0 -3.559149 9.298378 0.289352 48 6 0 -4.695965 8.659551 0.315954 49 6 0 15.090839 0.900569 -0.466045 50 6 0 13.795115 0.744829 0.036589 51 6 0 13.429790 1.260295 1.383982 52 6 0 14.360812 1.270831 2.427379 53 7 0 12.172742 1.700265 1.539465 54 6 0 11.796254 2.168410 2.735758 55 6 0 12.668741 2.221165 3.826936 56 6 0 13.968089 1.761601 3.665242 57 6 0 15.379714 0.405862 -1.730419 58 6 0 14.375115 -0.220560 -2.454376 59 6 0 13.103308 -0.327236 -1.884368 60 7 0 12.822422 0.141410 -0.662570 61 6 0 10.382118 2.622777 2.859861 62 6 0 11.980944 -0.963922 -2.631846 63 6 0 11.814667 -2.357228 -2.598529 64 6 0 10.738961 -2.928484 -3.266621 65 6 0 9.823956 -2.129168 -3.953057 66 6 0 9.984873 -0.746807 -3.982750 67 6 0 11.069931 -0.158456 -3.327315 68 6 0 9.357426 1.673123 2.969387 69 6 0 8.026232 2.093273 3.024839 70 6 0 7.725500 3.451944 2.981456 71 6 0 8.749290 4.394988 2.887910 72 6 0 10.077019 3.993079 2.820154 73 8 0 6.460892 3.973550 3.004216 74 8 0 8.797451 -2.808788 -4.550384 75 6 0 12.751227 -3.220431 -1.797860 76 6 0 11.249430 1.334076 -3.372706 77 6 0 11.163416 5.019388 2.641208 78 6 0 9.677853 0.204979 3.035648 79 8 0 4.010674 0.433106 -1.761305 80 6 0 7.770676 -2.068420 -5.203060 81 6 0 5.350885 3.084905 3.078764 82 6 0 6.818812 -1.372257 -4.256534 83 6 0 4.989720 -0.131540 -2.558688 84 6 0 6.868496 -1.589938 -2.881695 85 6 0 5.967984 -0.965842 -2.027386 86 6 0 4.918592 0.095023 -3.929363 87 6 0 5.838803 -0.521110 -4.769274 88 6 0 4.411354 1.044805 -0.586342 89 6 0 5.048417 2.363083 1.784554 90 6 0 3.696478 0.758978 0.571890 91 6 0 4.024506 1.415214 1.752645 92 6 0 5.745458 2.640660 0.611012 93 6 0 5.441728 1.978893 -0.572223 94 6 0 -5.895146 9.795412 -5.218684 95 6 0 -5.933872 9.703696 -3.823973 96 6 0 -6.993405 10.389385 -3.036418 97 6 0 -7.484299 11.637275 -3.431608 98 7 0 -7.425432 9.762376 -1.931700 99 6 0 -8.353904 10.361558 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SCF Done: -7466.003446154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 15 Item Value Threshold Converged? Energy change -0.000002 0.000001 NO Maximum Force 0.000084 0.000100 YES RMS Force 0.000013 0.000030 YES Maximum Displacement 0.017475 0.001000 NO RMS Displacement 0.001103 0.000600 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.706615 7.926784 0.327188 2 6 0 -6.659862 7.037776 0.304844 3 6 0 -7.465481 6.085465 0.270633 4 6 0 -8.180623 4.993229 0.252356 5 6 0 -8.741144 3.876584 0.250598 6 6 0 -9.176653 2.645306 0.253714 7 6 0 -9.448254 1.426028 0.261193 8 6 0 -9.568330 0.125557 0.274684 9 6 0 -9.525648 -1.122761 0.291850 10 6 0 -9.315458 -2.411566 0.314649 11 6 0 -8.956409 -3.607675 0.340015 12 6 0 -8.420704 -4.798389 0.369716 13 6 0 -7.755202 -5.855165 0.388988 14 6 0 -6.905270 -6.847149 0.393568 15 6 0 -5.950122 -7.651257 0.375896 16 6 0 -4.849988 -8.351985 0.350088 17 6 0 -3.731273 -8.901452 0.313157 18 6 0 -2.504884 -9.339763 0.245204 19 6 0 -1.290285 -9.615738 0.166261 20 6 0 0.010100 -9.718416 0.100774 21 6 0 1.256375 -9.644535 0.053723 22 6 0 2.535704 -9.385344 0.005054 23 6 0 3.714097 -8.973314 -0.039238 24 6 0 4.874913 -8.376073 -0.082562 25 6 0 5.896988 -7.659081 -0.121062 26 6 0 6.854675 -6.771690 -0.158939 27 6 0 7.647148 -5.806770 -0.192617 28 6 0 8.337389 -4.698240 -0.223985 29 6 0 8.850392 -3.559494 -0.250030 30 6 0 9.228704 -2.309921 -0.289753 31 6 0 9.426201 -1.078728 -0.345272 32 6 0 9.491690 0.222653 -0.400425 33 6 0 9.432344 1.467354 -0.437425 34 6 0 9.250114 2.758563 -0.468464 35 6 0 8.933215 3.965984 -0.481309 36 6 0 8.417867 5.166047 -0.459819 37 6 0 7.767196 6.231251 -0.413744 38 6 0 6.941204 7.240666 -0.347649 39 6 0 6.028888 8.090776 -0.275514 40 6 0 4.963903 8.841984 -0.192691 41 6 0 3.856754 9.414441 -0.109599 42 6 0 2.629243 9.850871 -0.019526 43 6 0 1.408412 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4.394308 2.886732 72 6 0 10.078497 3.992985 2.819993 73 8 0 6.462218 3.971775 3.001450 74 8 0 8.804315 -2.809747 -4.552186 75 6 0 12.757262 -3.218591 -1.797945 76 6 0 11.252486 1.334990 -3.372738 77 6 0 11.164523 5.019847 2.641648 78 6 0 9.681012 0.204729 3.035619 79 8 0 4.014388 0.425587 -1.761237 80 6 0 7.776864 -2.070083 -5.204538 81 6 0 5.352667 3.082578 3.076601 82 6 0 6.824173 -1.375499 -4.257629 83 6 0 4.993967 -0.137643 -2.559084 84 6 0 6.873576 -1.594713 -2.883036 85 6 0 5.972509 -0.971911 -2.028330 86 6 0 4.923210 0.090573 -3.929517 87 6 0 5.844087 -0.524075 -4.769790 88 6 0 4.414831 1.038709 -0.586910 89 6 0 5.050858 2.359241 1.782997 90 6 0 3.700350 0.753021 0.571630 91 6 0 4.027760 1.410435 1.751883 92 6 0 5.747569 2.636536 0.609217 93 6 0 5.444378 1.973692 -0.573591 94 6 0 -5.896144 9.780390 -5.220203 95 6 0 -5.934745 9.693331 -3.825174 96 6 0 -6.993818 10.382023 -3.039736 97 6 0 -7.484505 11.628756 -3.438736 98 7 0 -7.425874 9.758566 -1.932969 99 6 0 -8.354407 10.360061 -1.179728 100 6 0 -8.896185 11.606301 -1.508518 101 6 0 -8.452242 12.245389 -2.657442 102 6 0 -4.879982 9.120007 -5.897932 103 6 0 -3.938526 8.403752 -5.172173 104 6 0 -4.049006 8.365236 -3.778653 105 7 0 -5.030610 8.997989 -3.123398 106 6 0 -8.791015 9.640636 0.050969 107 6 0 -3.081391 7.607412 -2.939379 108 6 0 -1.765308 8.073872 -2.780566 109 6 0 -0.900842 7.392058 -1.933175 110 6 0 -1.333609 6.267667 -1.233354 111 6 0 -2.632500 5.794002 -1.401289 112 6 0 -3.510328 6.457548 -2.260576 113 6 0 -8.219129 9.969455 1.286909 114 6 0 -8.591253 9.261733 2.433049 115 6 0 -9.536078 8.243606 2.343901 116 6 0 -10.111070 7.926452 1.111981 117 6 0 -9.739936 8.610068 -0.039127 118 8 0 -9.959731 7.480179 3.396930 119 8 0 -0.403535 5.718589 -0.391808 120 6 0 -1.293504 9.332022 -3.461319 121 6 0 -4.900262 5.918161 -2.464062 122 6 0 -10.308784 8.209453 -1.372354 123 6 0 -7.185455 11.058084 1.391515 124 8 0 -3.924461 5.979753 4.971961 125 6 0 -0.783463 4.625732 0.434462 126 6 0 -9.337649 7.668292 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SCF Done: -7466.003448499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 16 Item Value Threshold Converged? Energy change -0.000002 0.000001 NO Maximum Force 0.000082 0.000100 YES RMS Force 0.000013 0.000030 YES Maximum Displacement 0.015599 0.001000 NO RMS Displacement 0.001001 0.000600 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.708154 7.926284 0.331884 2 6 0 -6.662071 7.037944 0.310367 3 6 0 -7.467845 6.085752 0.276570 4 6 0 -8.183338 4.993718 0.258454 5 6 0 -8.743896 3.877095 0.256643 6 6 0 -9.179191 2.645707 0.259323 7 6 0 -9.450583 1.426394 0.266311 8 6 0 -9.570333 0.125851 0.279231 9 6 0 -9.527410 -1.122446 0.295752 10 6 0 -9.316926 -2.411256 0.317800 11 6 0 -8.957473 -3.607235 0.342318 12 6 0 -8.421447 -4.797864 0.371039 13 6 0 -7.755416 -5.854295 0.389276 14 6 0 -6.905119 -6.845992 0.392805 15 6 0 -5.949731 -7.649756 0.374156 16 6 0 -4.849255 -8.349947 0.347538 17 6 0 -3.730482 -8.899224 0.310178 18 6 0 -2.503970 -9.337140 0.241551 19 6 0 -1.289446 -9.613269 0.162171 20 6 0 0.010926 -9.716335 0.096593 21 6 0 1.257222 -9.643078 0.049589 22 6 0 2.536684 -9.384406 0.001024 23 6 0 3.715272 -8.972979 -0.042996 24 6 0 4.876411 -8.376297 -0.086050 25 6 0 5.898856 -7.659852 -0.124204 26 6 0 6.857029 -6.772937 -0.161622 27 6 0 7.649813 -5.808278 -0.194796 28 6 0 8.340370 -4.699912 -0.225655 29 6 0 8.853522 -3.561228 -0.251017 30 6 0 9.231694 -2.311577 -0.290163 31 6 0 9.429013 -1.080383 -0.345781 32 6 0 9.493779 0.221045 -0.401164 33 6 0 9.433701 1.465687 -0.438010 34 6 0 9.251332 2.756877 -0.469013 35 6 0 8.934055 3.964188 -0.482233 36 6 0 8.418135 5.164019 -0.461632 37 6 0 7.767278 6.229128 -0.416511 38 6 0 6.941169 7.238509 -0.351180 39 6 0 6.028820 8.088597 -0.279570 40 6 0 4.963654 8.839633 -0.197082 41 6 0 3.856348 9.411735 -0.113846 42 6 0 2.628762 9.847874 -0.023092 43 6 0 1.407969 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2.548648 207 1 0 11.864530 5.021640 3.486643 208 1 0 11.753515 4.807784 1.742159 209 1 0 8.778181 -0.402529 2.951144 210 1 0 10.370984 -0.087825 2.235315 211 1 0 10.172494 -0.044211 3.986124 212 1 0 14.562535 -0.606178 -3.451186 213 1 0 16.380908 0.530705 -2.150476 214 1 0 15.852464 1.433673 0.108402 215 1 0 15.365748 0.876210 2.284472 216 1 0 14.669924 1.773753 4.500026 217 1 0 12.321340 2.604665 4.782435 218 1 0 6.534893 3.379508 0.615292 219 1 0 5.997919 2.183264 -1.484968 220 1 0 3.478215 1.173857 2.660729 221 1 0 2.906852 0.011608 0.536765 222 1 0 -0.570488 -8.729010 2.652132 223 1 0 -0.872777 -6.535805 1.539468 224 1 0 -2.309928 -4.866488 5.214783 225 1 0 -2.061259 -7.081607 6.319511 226 1 0 -7.581534 -5.241601 -2.808154 227 1 0 -3.345993 -5.916304 -2.671501 228 1 0 7.246765 1.341933 3.062679 229 1 0 8.483916 5.444274 2.835166 230 1 0 9.270309 -0.107245 -4.479565 231 1 0 10.588631 -4.000472 -3.245762 232 1 0 4.509833 3.724797 3.344583 233 1 0 5.494154 2.362253 3.899836 234 1 0 8.216125 -1.351765 -5.919782 235 1 0 7.241765 -2.822822 -5.792533 236 1 0 -1.671907 7.121569 1.204192 237 1 0 -3.086976 7.695150 3.160487 238 1 0 -1.842227 2.977072 2.307847 239 1 0 -3.219616 3.569622 4.294520 240 1 0 -5.668081 5.275559 3.046418 241 1 0 -5.077224 7.610848 6.594462 242 1 0 -8.032551 5.988563 2.971912 243 1 0 -7.437847 8.376814 6.482214 244 1 0 -10.838597 7.122452 1.071104 245 1 0 -8.105866 9.502090 3.370000 246 1 0 -9.649935 12.051299 -0.877000 247 1 0 -8.845274 13.210883 -2.950347 248 1 0 -7.089479 12.106773 -4.333518 249 1 0 -6.661561 10.306985 -5.767475 250 1 0 -4.830246 9.131150 -6.982884 251 1 0 -3.135154 7.845945 -5.661317 252 1 0 -5.658799 6.671475 -2.245811 253 1 0 -5.044954 5.592521 -3.496302 254 1 0 -5.087614 5.048758 -1.808651 255 1 0 0.111918 7.736302 -1.765164 256 1 0 -2.995195 4.925067 -0.840107 257 1 0 -7.640963 12.052523 1.272341 258 1 0 -6.680624 11.028954 2.353617 259 1 0 -6.430060 10.963670 0.598432 260 1 0 -2.106598 -13.117996 -0.243802 261 1 0 -0.847531 -13.712387 0.857793 262 1 0 -2.465397 -14.441768 0.860813 263 1 0 -0.382371 -12.218997 2.624625 264 1 0 -3.454538 -9.743164 4.312157 265 1 0 -0.645306 -3.001531 0.801929 266 1 0 -1.695222 -2.626217 -1.420742 267 1 0 -4.017687 -5.357473 1.999730 268 1 0 -5.087541 -4.947324 -0.194182 269 1 0 -5.196460 -14.329781 2.195990 270 1 0 -6.909323 -15.212687 0.590576 271 1 0 -7.319734 -13.967638 -1.526337 272 1 0 -6.451739 -13.408162 -3.584149 273 1 0 -6.821424 -12.011716 -5.612046 274 1 0 -6.549639 -9.526443 -5.433322 275 1 0 -3.422080 -3.782800 -3.125047 276 1 0 -4.285279 -2.413842 -2.409521 277 1 0 -0.217306 -9.335610 5.905784 278 1 0 -1.962905 -9.626829 5.890378 279 1 0 -6.161869 -11.460671 3.267765 280 1 0 -5.636054 -9.782845 3.497103 281 1 0 -5.918799 -10.421270 1.865849 282 1 0 -1.264910 3.829121 -0.149149 283 1 0 0.161787 4.219204 0.819221 284 1 0 -9.427689 8.733627 4.983735 285 1 0 -9.954962 7.083919 5.354426 --------------------------------------------------------------------- SCF Done: -7466.003450582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 17 Item Value Threshold Converged? Energy change -0.000002 0.000001 NO Maximum Force 0.000058 0.000100 YES RMS Force 0.000011 0.000030 YES Maximum Displacement 0.015145 0.001000 NO RMS Displacement 0.001019 0.000600 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.709989 7.925431 0.336364 2 6 0 -6.664492 7.037667 0.315727 3 6 0 -7.470370 6.085560 0.282497 4 6 0 -8.186252 4.993763 0.264778 5 6 0 -8.746902 3.877201 0.263214 6 6 0 -9.182113 2.645762 0.265840 7 6 0 -9.453330 1.426428 0.272726 8 6 0 -9.572720 0.125825 0.285463 9 6 0 -9.529463 -1.122444 0.301643 10 6 0 -9.318541 -2.411219 0.323136 11 6 0 -8.958583 -3.607036 0.346824 12 6 0 -8.422163 -4.797535 0.374405 13 6 0 -7.755587 -5.853620 0.391374 14 6 0 -6.904857 -6.844955 0.393526 15 6 0 -5.949243 -7.648383 0.373537 16 6 0 -4.848485 -8.348086 0.345714 17 6 0 -3.729633 -8.897102 0.307551 18 6 0 -2.502999 -9.334529 0.237877 19 6 0 -1.288558 -9.610701 0.157740 20 6 0 0.011791 -9.714072 0.091796 21 6 0 1.258090 -9.641352 0.044648 22 6 0 2.537676 -9.383148 -0.003928 23 6 0 3.716446 -8.972309 -0.047778 24 6 0 4.877894 -8.376147 -0.090681 25 6 0 5.900663 -7.660199 -0.128568 26 6 0 6.859297 -6.773722 -0.165539 27 6 0 7.652380 -5.809314 -0.198123 28 6 0 8.343229 -4.701092 -0.228318 29 6 0 8.856626 -3.562515 -0.252854 30 6 0 9.234742 -2.312808 -0.291249 31 6 0 9.431793 -1.081585 -0.346771 32 6 0 9.495775 0.219889 -0.402134 33 6 0 9.435004 1.464501 -0.438560 34 6 0 9.252602 2.755685 -0.469221 35 6 0 8.934998 3.962910 -0.482469 36 6 0 8.418441 5.162460 -0.462277 37 6 0 7.767207 6.227347 -0.417622 38 6 0 6.940901 7.236594 -0.352612 39 6 0 6.028487 8.086611 -0.281277 40 6 0 4.963096 8.837397 -0.199065 41 6 0 3.855631 9.409135 -0.115822 42 6 0 2.627937 9.844963 -0.024700 43 6 0 1.407149 10.095449 0.063513 44 6 0 0.106832 10.178252 0.150529 45 6 0 -1.135389 10.064730 0.214466 46 6 0 -2.404445 9.761593 0.263143 47 6 0 -3.561118 9.292146 0.295918 48 6 0 -4.699090 8.655453 0.326612 49 6 0 15.099186 0.909211 -0.465763 50 6 0 13.803892 0.750095 0.036756 51 6 0 13.437903 1.262786 1.385075 52 6 0 14.368823 1.273331 2.428633 53 7 0 12.180519 1.700942 1.540936 54 6 0 11.803416 2.168017 2.737361 55 6 0 12.675797 2.221757 3.828530 56 6 0 13.975667 1.763066 3.666754 57 6 0 15.388976 0.417259 -1.731099 58 6 0 14.385333 -0.209972 -2.455981 59 6 0 13.113847 -0.319867 -1.885747 60 7 0 12.832360 0.146278 -0.663340 61 6 0 10.388608 2.620514 2.861101 62 6 0 11.992495 -0.957580 -2.634134 63 6 0 11.829099 -2.351310 -2.602383 64 6 0 10.755289 -2.924228 -3.272110 65 6 0 9.839418 -2.126075 -3.958582 66 6 0 9.997196 -0.743281 -3.986353 67 6 0 11.080471 -0.153289 -3.329533 68 6 0 9.364957 1.669442 2.968813 69 6 0 8.033260 2.087970 3.022595 70 6 0 7.730973 3.446362 2.979386 71 6 0 8.753499 4.390706 2.887557 72 6 0 10.081873 3.990374 2.821615 73 8 0 6.465352 3.966123 3.000741 74 8 0 8.815302 -2.807232 -4.558688 75 6 0 12.767802 -3.213535 -1.802911 76 6 0 11.257496 1.339667 -3.373461 77 6 0 11.167284 5.018186 2.644398 78 6 0 9.687226 0.201681 3.034558 79 8 0 4.020825 0.412901 -1.758690 80 6 0 7.786430 -2.068075 -5.209184 81 6 0 5.356838 3.075863 3.076579 82 6 0 6.832924 -1.377122 -4.260348 83 6 0 5.001298 -0.146353 -2.558380 84 6 0 6.882973 -1.599730 -2.886299 85 6 0 5.981200 -0.980468 -2.029819 86 6 0 4.929890 0.085255 -3.928156 87 6 0 5.851535 -0.525889 -4.770229 88 6 0 4.420921 1.027748 -0.585164 89 6 0 5.055504 2.351334 1.783416 90 6 0 3.707415 0.741762 0.573895 91 6 0 4.034021 1.400709 1.753515 92 6 0 5.751223 2.628950 0.609204 93 6 0 5.448832 1.964632 -0.573019 94 6 0 -5.890918 9.747842 -5.225752 95 6 0 -5.931880 9.669050 -3.830356 96 6 0 -6.991656 10.363333 -3.050528 97 6 0 -7.481191 11.607740 -3.457896 98 7 0 -7.425607 9.747018 -1.940612 99 6 0 -8.355363 10.353157 -1.192865 100 6 0 -8.896618 11.597347 -1.530271 101 6 0 -8.450205 12.229471 -2.682176 102 6 0 -4.874246 9.082468 -5.897931 103 6 0 -3.934684 8.369581 -5.166277 104 6 0 -4.047773 8.339422 -3.772738 105 7 0 -5.029805 8.976890 -3.123016 106 6 0 -8.794254 9.641253 0.041523 107 6 0 -3.082253 7.585030 -2.927648 108 6 0 -1.765953 8.051002 -2.769410 109 6 0 -0.903174 7.372329 -1.917825 110 6 0 -1.338028 6.251749 -1.213164 111 6 0 -2.637292 5.778739 -1.380215 112 6 0 -3.513276 6.439074 -2.243831 113 6 0 -8.223061 9.975759 1.276112 114 6 0 -8.597883 9.275442 2.425957 115 6 0 -9.544347 8.258468 2.341562 116 6 0 -10.118313 7.935172 1.110769 117 6 0 -9.744773 8.611674 -0.043733 118 8 0 -9.970523 7.501819 3.398585 119 8 0 -0.409424 5.705291 -0.368078 120 6 0 -1.291696 9.304857 -3.456541 121 6 0 -4.903699 5.900551 -2.446645 122 6 0 -10.312319 8.204198 -1.375504 123 6 0 -7.188127 11.063702 1.376072 124 8 0 -3.938109 6.004426 4.988222 125 6 0 -0.792294 4.617901 0.463853 126 6 0 -9.349453 7.696120 4.668835 127 6 0 -1.672179 5.011490 1.630754 128 6 0 -3.232480 5.670832 3.839010 129 6 0 -2.020962 6.338275 1.877498 130 6 0 -2.810060 6.670733 2.972538 131 6 0 -2.891024 4.342858 3.616507 132 6 0 -2.118104 4.020008 2.506344 133 6 0 -5.246602 6.413348 4.840561 134 6 0 -7.908686 7.243006 4.719129 135 6 0 -5.745347 7.281963 5.808931 136 6 0 -7.067827 7.698698 5.735765 137 6 0 -7.395552 6.362303 3.771270 138 6 0 -6.067453 5.954599 3.813800 139 6 0 -6.375256 -12.323069 -3.531760 140 6 0 -6.031334 -11.689786 -2.333140 141 6 0 -5.820578 -12.470750 -1.084073 142 6 0 -6.563091 -13.627537 -0.827636 143 7 0 -4.905794 -11.999386 -0.223274 144 6 0 -4.700688 -12.659982 0.922157 145 6 0 -5.395311 -13.828007 1.250131 146 6 0 -6.340682 -14.314107 0.358157 147 6 0 -6.571432 -11.543210 -4.663729 148 6 0 -6.419211 -10.166869 -4.569544 149 6 0 -6.062294 -9.613198 -3.336434 150 7 0 -5.874975 -10.362050 -2.242821 151 6 0 -3.694935 -12.083570 1.860700 152 6 0 -5.856474 -8.146439 -3.177081 153 6 0 -6.960847 -7.282117 -3.105077 154 6 0 -6.748566 -5.925964 -2.891475 155 6 0 -5.456040 -5.425928 -2.736504 156 6 0 -4.359116 -6.279897 -2.818417 157 6 0 -4.554656 -7.644243 -3.043210 158 6 0 -4.089929 -11.104378 2.781234 159 6 0 -3.141243 -10.530589 3.632201 160 6 0 -1.814934 -10.948739 3.573530 161 6 0 -1.426372 -11.926602 2.656720 162 6 0 -2.354642 -12.494153 1.792911 163 8 0 -0.808145 -10.462360 4.362777 164 8 0 -5.382005 -4.082741 -2.485277 165 6 0 -8.366717 -7.813734 -3.196140 166 6 0 -3.368608 -8.564130 -3.136558 167 6 0 -1.914562 -13.496999 0.761469 168 6 0 -5.525706 -10.662345 2.857138 169 8 0 -1.689327 -4.313052 2.767859 170 6 0 -4.102478 -3.485260 -2.307061 171 6 0 -1.094237 -9.384282 5.249647 172 6 0 -3.467650 -3.765356 -0.962515 173 6 0 -2.272068 -4.195178 1.517431 174 6 0 -4.109918 -4.527854 0.010246 175 6 0 -3.515031 -4.756149 1.245168 176 6 0 -1.615888 -3.425551 0.562901 177 6 0 -2.215453 -3.220324 -0.674155 178 6 0 -1.602363 -5.578406 3.318921 179 6 0 -1.295812 -8.058039 4.552353 180 6 0 -1.933779 -5.723628 4.662064 181 6 0 -1.786509 -6.965793 5.268554 182 6 0 -0.962822 -7.888786 3.210465 183 6 0 -1.124749 -6.659472 2.584643 184 1 0 -2.003873 10.124867 -3.313189 185 1 0 -0.322454 9.618340 -3.060134 186 1 0 -1.181895 9.160251 -4.537323 187 1 0 -11.117848 7.475886 -1.253953 188 1 0 -10.703106 9.066671 -1.926702 189 1 0 -9.530172 7.755600 -1.999484 190 1 0 10.386991 1.827035 -3.819988 191 1 0 11.405852 1.749758 -2.369316 192 1 0 12.141146 1.610556 -3.964622 193 1 0 12.478864 -4.265747 -1.860314 194 1 0 13.801057 -3.120735 -2.155948 195 1 0 12.762381 -2.910442 -0.749293 196 1 0 -3.322630 -9.043156 -4.122192 197 1 0 -2.434020 -8.020735 -2.975481 198 1 0 -3.436036 -9.366003 -2.394815 199 1 0 -8.589700 -8.201520 -4.196684 200 1 0 -8.515908 -8.640463 -2.492630 201 1 0 -9.093870 -7.030614 -2.967342 202 1 0 5.799779 -0.336857 -5.840895 203 1 0 7.632120 -2.268431 -2.478254 204 1 0 6.029523 -1.151319 -0.958201 205 1 0 4.157708 0.742095 -4.315775 206 1 0 10.742752 6.020674 2.550146 207 1 0 11.865921 5.020538 3.488490 208 1 0 11.755557 4.806639 1.743946 209 1 0 8.781703 -0.404757 2.950327 210 1 0 10.374209 -0.089198 2.234307 211 1 0 10.176131 -0.046426 3.985158 212 1 0 14.565588 -0.601372 -3.453172 213 1 0 16.383578 0.535803 -2.151958 214 1 0 15.854922 1.436561 0.107819 215 1 0 15.368503 0.875788 2.284090 216 1 0 14.672659 1.772345 4.500134 217 1 0 12.323753 2.602377 4.783045 218 1 0 6.536296 3.376187 0.615200 219 1 0 5.999433 2.178806 -1.484454 220 1 0 3.481822 1.168814 2.662386 221 1 0 2.910941 0.005313 0.539012 222 1 0 -0.569231 -8.727486 2.647487 223 1 0 -0.872508 -6.534435 1.535515 224 1 0 -2.306908 -4.865773 5.212342 225 1 0 -2.057579 -7.081091 6.316381 226 1 0 -7.585155 -5.238602 -2.805946 227 1 0 -3.349193 -5.911943 -2.673269 228 1 0 7.249768 1.339131 3.061923 229 1 0 8.485465 5.442085 2.836776 230 1 0 9.273508 -0.104989 -4.481125 231 1 0 10.594365 -3.998273 -3.250024 232 1 0 4.511872 3.720688 3.345118 233 1 0 5.496979 2.358747 3.900585 234 1 0 8.219348 -1.348541 -5.921508 235 1 0 7.246441 -2.820661 -5.795837 236 1 0 -1.671979 7.121199 1.212865 237 1 0 -3.088317 7.702704 3.165952 238 1 0 -1.852957 2.979810 2.326590 239 1 0 -3.231416 3.580358 4.310094 240 1 0 -5.674467 5.283964 3.055897 241 1 0 -5.085405 7.629871 6.597198 242 1 0 -8.038754 5.997078 2.977826 243 1 0 -7.445706 8.396228 6.481008 244 1 0 -10.843109 7.126882 1.071251 245 1 0 -8.110418 9.511784 3.364949 246 1 0 -9.650585 12.048355 -0.891537 247 1 0 -8.843353 13.201256 -2.967691 248 1 0 -7.085517 12.092903 -4.344748 249 1 0 -6.656626 10.288832 -5.773160 250 1 0 -4.824576 9.108518 -6.982972 251 1 0 -3.131526 7.826342 -5.655497 252 1 0 -5.659523 6.662933 -2.238129 253 1 0 -5.045980 5.581668 -3.486703 254 1 0 -5.089645 5.040481 -1.798208 255 1 0 0.111391 7.725404 -1.756824 256 1 0 -2.998305 4.918598 -0.826934 257 1 0 -7.642934 12.055365 1.262581 258 1 0 -6.682166 11.033048 2.344561 259 1 0 -6.432678 10.965409 0.589312 260 1 0 -2.106818 -13.115635 -0.248374 261 1 0 -0.846838 -13.710624 0.851957 262 1 0 -2.464763 -14.439924 0.855888 263 1 0 -0.380432 -12.217552 2.619023 264 1 0 -3.451748 -9.742026 4.308820 265 1 0 -0.646053 -2.999357 0.799043 266 1 0 -1.697949 -2.622890 -1.422474 267 1 0 -4.017276 -5.355987 1.998735 268 1 0 -5.089320 -4.944472 -0.193887 269 1 0 -5.194651 -14.328698 2.193057 270 1 0 -6.909458 -15.210530 0.589081 271 1 0 -7.322802 -13.963634 -1.526254 272 1 0 -6.455664 -13.404271 -3.585187 273 1 0 -6.826346 -12.007158 -5.612525 274 1 0 -6.554065 -9.521811 -5.432988 275 1 0 -3.426260 -3.778066 -3.125588 276 1 0 -4.289425 -2.409880 -2.408455 277 1 0 -0.213696 -9.334840 5.901054 278 1 0 -1.959184 -9.626239 5.886491 279 1 0 -6.159622 -11.459066 3.265695 280 1 0 -5.633395 -9.781333 3.495095 281 1 0 -5.917079 -10.419319 1.863849 282 1 0 -1.269509 3.823493 -0.130870 283 1 0 0.156559 4.215526 0.837581 284 1 0 -9.434264 8.748887 4.980339 285 1 0 -9.962516 7.100434 5.355361 --------------------------------------------------------------------- SCF Done: -7466.003452755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 18 Item Value Threshold Converged? Energy change -0.000002 0.000001 NO Maximum Force 0.000073 0.000100 YES RMS Force 0.000012 0.000030 YES Maximum Displacement 0.017417 0.001000 NO RMS Displacement 0.001241 0.000600 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.712591 7.924226 0.341489 2 6 0 -6.667721 7.037095 0.321788 3 6 0 -7.473745 6.085118 0.289208 4 6 0 -8.190126 4.993649 0.272005 5 6 0 -8.750935 3.877189 0.270842 6 6 0 -9.186165 2.645757 0.273604 7 6 0 -9.457170 1.426392 0.280624 8 6 0 -9.576056 0.125738 0.293447 9 6 0 -9.532249 -1.122498 0.309503 10 6 0 -9.320611 -2.411168 0.330574 11 6 0 -8.959927 -3.606765 0.353400 12 6 0 -8.422934 -4.797034 0.379639 13 6 0 -7.755737 -5.852742 0.395056 14 6 0 -6.904447 -6.843584 0.395448 15 6 0 -5.948589 -7.646651 0.373699 16 6 0 -4.847598 -8.345890 0.344253 17 6 0 -3.728624 -8.894549 0.304949 18 6 0 -2.501859 -9.331371 0.233859 19 6 0 -1.287505 -9.607485 0.152678 20 6 0 0.012806 -9.711132 0.086175 21 6 0 1.259106 -9.638948 0.038775 22 6 0 2.538825 -9.381284 -0.009862 23 6 0 3.717819 -8.971151 -0.053586 24 6 0 4.879622 -8.375610 -0.096433 25 6 0 5.902756 -7.660215 -0.134127 26 6 0 6.861914 -6.774247 -0.170663 27 6 0 7.655383 -5.810156 -0.202570 28 6 0 8.346582 -4.702113 -0.231957 29 6 0 8.860410 -3.563724 -0.255485 30 6 0 9.238602 -2.314004 -0.292922 31 6 0 9.435270 -1.082713 -0.348220 32 6 0 9.498359 0.218806 -0.403383 33 6 0 9.436883 1.463418 -0.439097 34 6 0 9.254504 2.754606 -0.469079 35 6 0 8.936517 3.961744 -0.482030 36 6 0 8.419095 5.160905 -0.461844 37 6 0 7.767139 6.225354 -0.417228 38 6 0 6.940451 7.234277 -0.352110 39 6 0 6.027865 8.084100 -0.280780 40 6 0 4.962151 8.834463 -0.198757 41 6 0 3.854491 9.405772 -0.115575 42 6 0 2.626660 9.841221 -0.024289 43 6 0 1.405839 10.091304 0.064238 44 6 0 0.105516 10.173894 0.151592 45 6 0 -1.136681 10.060567 0.215930 46 6 0 -2.405873 9.758062 0.265196 47 6 0 -3.562829 9.289432 0.298675 48 6 0 -4.701222 8.653545 0.330507 49 6 0 15.102512 0.912442 -0.468766 50 6 0 13.807601 0.751840 0.034181 51 6 0 13.441927 1.262798 1.383333 52 6 0 14.373050 1.272289 2.426693 53 7 0 12.184619 1.700708 1.539782 54 6 0 11.807540 2.166118 2.736867 55 6 0 12.679990 2.218636 3.827979 56 6 0 13.980127 1.760681 3.665379 57 6 0 15.392132 0.421993 -1.734724 58 6 0 14.388463 -0.205094 -2.459829 59 6 0 13.117393 -0.316422 -1.889018 60 7 0 12.836132 0.148124 -0.665980 61 6 0 10.392591 2.617987 2.861548 62 6 0 11.996093 -0.954127 -2.637618 63 6 0 11.833670 -2.348009 -2.607071 64 6 0 10.760172 -2.921061 -3.277196 65 6 0 9.843650 -2.122928 -3.962745 66 6 0 10.000438 -0.739983 -3.989215 67 6 0 11.083465 -0.149827 -3.332167 68 6 0 9.369386 1.666444 2.968898 69 6 0 8.037554 2.084506 3.023247 70 6 0 7.734654 3.442787 2.981014 71 6 0 8.756812 4.387562 2.889627 72 6 0 10.085313 3.987766 2.823048 73 8 0 6.468768 3.961843 3.002764 74 8 0 8.819887 -2.804206 -4.563384 75 6 0 12.773226 -3.210270 -1.808637 76 6 0 11.259580 1.343316 -3.374772 77 6 0 11.170346 5.016047 2.646195 78 6 0 9.692183 0.198770 3.033384 79 8 0 4.023913 0.406227 -1.755026 80 6 0 7.789826 -2.065156 -5.212036 81 6 0 5.360821 3.071034 3.078956 82 6 0 6.836263 -1.376632 -4.261493 83 6 0 5.004590 -0.150339 -2.556346 84 6 0 6.887531 -1.601193 -2.887771 85 6 0 5.985849 -0.984153 -2.029691 86 6 0 4.932024 0.083295 -3.925658 87 6 0 5.853743 -0.525575 -4.769364 88 6 0 4.424103 1.021781 -0.581973 89 6 0 5.059201 2.346332 1.785949 90 6 0 3.711541 0.735510 0.577575 91 6 0 4.038395 1.394959 1.756845 92 6 0 5.754033 2.624212 0.611305 93 6 0 5.451373 1.959453 -0.570594 94 6 0 -5.883554 9.727398 -5.229617 95 6 0 -5.927390 9.653008 -3.834109 96 6 0 -6.988471 10.350391 -3.058609 97 6 0 -7.476953 11.593355 -3.471567 98 7 0 -7.424768 9.738296 -1.947369 99 6 0 -8.355883 10.347392 -1.203814 100 6 0 -8.896438 11.590322 -1.546963 101 6 0 -8.447644 12.218071 -2.700372 102 6 0 -4.866045 9.059123 -5.897660 103 6 0 -3.928471 8.347914 -5.161813 104 6 0 -4.044419 8.322355 -3.768452 105 7 0 -5.027323 8.962467 -3.122647 106 6 0 -8.797189 9.640565 0.032656 107 6 0 -3.080790 7.569982 -2.919297 108 6 0 -1.764345 8.035466 -2.760817 109 6 0 -0.903215 7.358777 -1.905998 110 6 0 -1.339810 6.240696 -1.198482 111 6 0 -2.639274 5.768246 -1.365639 112 6 0 -3.513622 6.426642 -2.232380 113 6 0 -8.227483 9.979391 1.266723 114 6 0 -8.604273 9.283672 2.418755 115 6 0 -9.551269 8.266990 2.336969 116 6 0 -10.123873 7.939512 1.106670 117 6 0 -9.748298 8.611304 -0.049905 118 8 0 -9.979133 7.514487 3.396270 119 8 0 -0.412665 5.695831 -0.350765 120 6 0 -1.288019 9.286660 -3.451371 121 6 0 -4.904297 5.888717 -2.435083 122 6 0 -10.313956 8.198937 -1.380968 123 6 0 -7.192218 11.067271 1.364173 124 8 0 -3.948307 6.024180 4.998963 125 6 0 -0.798247 4.612688 0.485322 126 6 0 -9.359668 7.713301 4.666548 127 6 0 -1.679407 5.012681 1.649073 128 6 0 -3.241762 5.684085 3.852229 129 6 0 -2.024209 6.341371 1.890963 130 6 0 -2.814333 6.679829 2.983453 131 6 0 -2.904516 4.354256 3.634386 132 6 0 -2.130602 4.025379 2.526709 133 6 0 -5.256843 6.431618 4.848170 134 6 0 -7.918992 7.260360 4.720380 135 6 0 -5.756998 7.303788 5.812671 136 6 0 -7.079388 7.720052 5.736297 137 6 0 -7.404496 6.376212 3.776550 138 6 0 -6.076328 5.968911 3.822116 139 6 0 -6.379503 -12.317977 -3.532829 140 6 0 -6.034227 -11.685385 -2.334227 141 6 0 -5.822057 -12.467170 -1.085831 142 6 0 -6.564410 -13.624021 -0.829262 143 7 0 -4.906037 -11.996654 -0.225984 144 6 0 -4.699595 -12.658080 0.918705 145 6 0 -5.393892 -13.826213 1.246818 146 6 0 -6.340446 -14.311623 0.355634 147 6 0 -6.576658 -11.537596 -4.664219 148 6 0 -6.424195 -10.161248 -4.569380 149 6 0 -6.066049 -9.608381 -3.336323 150 7 0 -5.877650 -10.357774 -2.243266 151 6 0 -3.692894 -12.082139 1.856584 152 6 0 -5.860488 -8.141538 -3.176652 153 6 0 -6.965163 -7.277751 -3.102964 154 6 0 -6.753214 -5.921560 -2.889152 155 6 0 -5.460733 -5.420992 -2.735651 156 6 0 -4.363520 -6.274434 -2.819358 157 6 0 -4.558774 -7.638790 -3.044326 158 6 0 -4.087154 -11.103151 2.777676 159 6 0 -3.137760 -10.529618 3.628033 160 6 0 -1.811419 -10.947562 3.568050 161 6 0 -1.423642 -11.925063 2.650590 162 6 0 -2.352608 -12.492504 1.787493 163 8 0 -0.804079 -10.461253 4.356589 164 8 0 -5.386911 -4.077862 -2.484023 165 6 0 -8.370966 -7.809905 -3.192233 166 6 0 -3.372423 -8.558183 -3.139528 167 6 0 -1.913549 -13.494963 0.755224 168 6 0 -5.522859 -10.661041 2.854947 169 8 0 -1.687245 -4.311477 2.764213 170 6 0 -4.107510 -3.479991 -2.306700 171 6 0 -1.089463 -9.383390 5.243813 172 6 0 -3.470864 -3.760944 -0.963186 173 6 0 -2.271617 -4.192846 1.514642 174 6 0 -4.111551 -4.524496 0.009745 175 6 0 -3.514820 -4.753874 1.243615 176 6 0 -1.617011 -3.422099 0.559889 177 6 0 -2.218388 -3.215862 -0.676085 178 6 0 -1.599752 -5.577041 3.314643 179 6 0 -1.291818 -8.057022 4.547129 180 6 0 -1.929911 -5.722758 4.658021 181 6 0 -1.781992 -6.965079 5.264098 182 6 0 -0.960114 -7.887286 3.204984 183 6 0 -1.122742 -6.657853 2.579583 184 1 0 -2.000544 10.107241 -3.313143 185 1 0 -0.319870 9.601615 -3.053475 186 1 0 -1.175211 9.137909 -4.531286 187 1 0 -11.119832 7.471234 -1.258118 188 1 0 -10.703730 9.059474 -1.935916 189 1 0 -9.530807 7.747987 -2.001988 190 1 0 10.388919 1.830398 -3.821323 191 1 0 11.407150 1.752726 -2.370230 192 1 0 12.143284 1.615140 -3.965396 193 1 0 12.484648 -4.262567 -1.866236 194 1 0 13.806162 -3.116879 -2.162467 195 1 0 12.768534 -2.907604 -0.754900 196 1 0 -3.327240 -9.036349 -4.125609 197 1 0 -2.437923 -8.014458 -2.979054 198 1 0 -3.438908 -9.360516 -2.398222 199 1 0 -8.595372 -8.196607 -4.192877 200 1 0 -8.518617 -8.637493 -2.489419 201 1 0 -9.098068 -7.027342 -2.961387 202 1 0 5.801121 -0.334751 -5.839670 203 1 0 7.637894 -2.269495 -2.481307 204 1 0 6.035134 -1.156661 -0.958379 205 1 0 4.158781 0.739839 -4.311669 206 1 0 10.745632 6.018556 2.553114 207 1 0 11.869675 5.017781 3.489717 208 1 0 11.757932 4.805187 1.745122 209 1 0 8.786843 -0.407934 2.949139 210 1 0 10.378836 -0.091303 2.232533 211 1 0 10.181747 -0.049868 3.983498 212 1 0 14.568535 -0.595486 -3.457441 213 1 0 16.386408 0.541754 -2.155994 214 1 0 15.858222 1.439470 0.105172 215 1 0 15.372979 0.875674 2.281219 216 1 0 14.677049 1.768695 4.498826 217 1 0 12.328168 2.598355 4.782930 218 1 0 6.538571 3.372018 0.616478 219 1 0 6.001288 2.173547 -1.482461 220 1 0 3.486955 1.162780 2.666103 221 1 0 2.915621 -0.001592 0.543317 222 1 0 -0.567018 -8.725769 2.641317 223 1 0 -0.871391 -6.532924 1.530232 224 1 0 -2.302490 -4.865009 5.208846 225 1 0 -2.052352 -7.080601 6.312078 226 1 0 -7.590005 -5.234575 -2.802566 227 1 0 -3.353545 -5.906151 -2.675441 228 1 0 7.254388 1.335315 3.062586 229 1 0 8.488483 5.438936 2.840187 230 1 0 9.276362 -0.101716 -4.483457 231 1 0 10.600223 -3.995281 -3.256377 232 1 0 4.515573 3.715311 3.347979 233 1 0 5.501570 2.353908 3.902872 234 1 0 8.221342 -1.344109 -5.923678 235 1 0 7.250180 -2.817441 -5.799395 236 1 0 -1.671284 7.121129 1.224642 237 1 0 -3.089669 7.713269 3.173154 238 1 0 -1.868703 2.983731 2.350633 239 1 0 -3.248984 3.594984 4.329508 240 1 0 -5.682359 5.295633 3.067085 241 1 0 -5.097930 7.654935 6.600237 242 1 0 -8.046644 6.007883 2.983659 243 1 0 -7.458223 8.420313 6.478492 244 1 0 -10.849174 7.131571 1.069232 245 1 0 -8.117898 9.523563 3.357416 246 1 0 -9.651786 12.043720 -0.911574 247 1 0 -8.839758 13.188993 -2.990189 248 1 0 -7.079720 12.075039 -4.359622 249 1 0 -6.647763 10.267101 -5.780369 250 1 0 -4.814194 9.081802 -6.982674 251 1 0 -3.124750 7.802447 -5.647607 252 1 0 -5.659610 6.652179 -2.228667 253 1 0 -5.046175 5.567906 -3.474592 254 1 0 -5.091434 5.030241 -1.784886 255 1 0 0.111533 7.711248 -1.744750 256 1 0 -3.001860 4.910136 -0.810255 257 1 0 -7.646647 12.058855 1.248437 258 1 0 -6.686418 11.038662 2.332818 259 1 0 -6.436715 10.967022 0.577734 260 1 0 -2.108012 -13.113646 -0.254209 261 1 0 -0.845560 -13.708012 0.843812 262 1 0 -2.463068 -14.438210 0.850517 263 1 0 -0.377659 -12.215725 2.611630 264 1 0 -3.447967 -9.741415 4.305212 265 1 0 -0.647092 -2.995640 0.795287 266 1 0 -1.701942 -2.617773 -1.424615 267 1 0 -4.015914 -5.354459 1.997357 268 1 0 -5.091138 -4.941203 -0.193370 269 1 0 -5.191998 -14.327746 2.189025 270 1 0 -6.909321 -15.207923 0.586780 271 1 0 -7.324769 -13.959764 -1.527356 272 1 0 -6.460067 -13.399156 -3.586629 273 1 0 -6.832771 -12.000977 -5.612964 274 1 0 -6.559637 -9.515636 -5.432308 275 1 0 -3.432029 -3.771785 -3.126214 276 1 0 -4.294997 -2.404598 -2.406981 277 1 0 -0.208361 -9.333864 5.894492 278 1 0 -1.953645 -9.625656 5.881614 279 1 0 -6.156514 -11.457892 3.263633 280 1 0 -5.629794 -9.780379 3.493522 281 1 0 -5.914948 -10.417350 1.862110 282 1 0 -1.275526 3.816193 -0.106547 283 1 0 0.149475 4.210720 0.862380 284 1 0 -9.444633 8.767196 4.974227 285 1 0 -9.973685 7.120166 5.354433 --------------------------------------------------------------------- SCF Done: -7466.003455355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 19 Item Value Threshold Converged? Energy change -0.000003 0.000001 NO Maximum Force 0.000091 0.000100 YES RMS Force 0.000015 0.000030 YES Maximum Displacement 0.020789 0.001000 NO RMS Displacement 0.001529 0.000600 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.716395 7.922768 0.347558 2 6 0 -6.672290 7.036432 0.328756 3 6 0 -7.478628 6.084727 0.296762 4 6 0 -8.195640 4.993691 0.279999 5 6 0 -8.756660 3.877350 0.279176 6 6 0 -9.191952 2.645963 0.282015 7 6 0 -9.462611 1.426523 0.289192 8 6 0 -9.580740 0.125822 0.302191 9 6 0 -9.536039 -1.122384 0.318229 10 6 0 -9.323280 -2.410854 0.338972 11 6 0 -8.961543 -3.606151 0.360939 12 6 0 -8.423688 -4.796033 0.385746 13 6 0 -7.755762 -5.851317 0.399463 14 6 0 -6.903762 -6.841516 0.397884 15 6 0 -5.947611 -7.644174 0.374127 16 6 0 -4.846430 -8.342986 0.342841 17 6 0 -3.727275 -8.891177 0.302263 18 6 0 -2.500382 -9.327336 0.229588 19 6 0 -1.286096 -9.603319 0.147244 20 6 0 0.014159 -9.707256 0.080166 21 6 0 1.260474 -9.635661 0.032533 22 6 0 2.540345 -9.378720 -0.016142 23 6 0 3.719655 -8.969511 -0.059745 24 6 0 4.881902 -8.374810 -0.102633 25 6 0 5.905509 -7.660104 -0.140243 26 6 0 6.865303 -6.774796 -0.176433 27 6 0 7.659325 -5.811143 -0.207688 28 6 0 8.350973 -4.703357 -0.236254 29 6 0 8.865440 -3.565241 -0.258692 30 6 0 9.243846 -2.315557 -0.295049 31 6 0 9.440008 -1.084159 -0.350115 32 6 0 9.502107 0.217402 -0.405013 33 6 0 9.439875 1.462031 -0.439775 34 6 0 9.257411 2.753217 -0.468783 35 6 0 8.938864 3.960233 -0.481182 36 6 0 8.420263 5.158867 -0.460710 37 6 0 7.767138 6.222600 -0.415791 38 6 0 6.939772 7.230916 -0.350178 39 6 0 6.026814 8.080328 -0.278571 40 6 0 4.960645 8.830029 -0.196590 41 6 0 3.852746 9.400844 -0.113452 42 6 0 2.624771 9.835868 -0.022086 43 6 0 1.403890 10.085534 0.066610 44 6 0 0.103566 10.167971 0.154086 45 6 0 -1.138641 10.054954 0.218618 46 6 0 -2.408033 9.753362 0.268294 47 6 0 -3.565438 9.285943 0.302362 48 6 0 -4.704449 8.651240 0.335325 49 6 0 15.106882 0.916069 -0.474661 50 6 0 13.812577 0.753735 0.029257 51 6 0 13.447617 1.262921 1.379330 52 6 0 14.379137 1.270690 2.422313 53 7 0 12.190289 1.700388 1.536908 54 6 0 11.813496 2.163331 2.735079 55 6 0 12.686278 2.213832 3.825972 56 6 0 13.986491 1.756479 3.662078 57 6 0 15.395738 0.427528 -1.741501 58 6 0 14.391934 -0.199617 -2.466383 59 6 0 13.121499 -0.312626 -1.894591 60 7 0 12.840864 0.150115 -0.670681 61 6 0 10.398482 2.614552 2.861304 62 6 0 12.000130 -0.950413 -2.643029 63 6 0 11.838816 -2.344452 -2.613896 64 6 0 10.765362 -2.917562 -3.284049 65 6 0 9.847710 -2.119376 -3.967985 66 6 0 10.003405 -0.736279 -3.992989 67 6 0 11.086471 -0.146027 -3.336096 68 6 0 9.375849 1.662475 2.968689 69 6 0 8.043857 2.079941 3.024422 70 6 0 7.740219 3.438074 2.983466 71 6 0 8.761969 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-1.217490 100 6 0 -8.895570 11.581957 -1.567589 101 6 0 -8.443016 12.204633 -2.722279 102 6 0 -4.854441 9.031339 -5.896673 103 6 0 -3.919635 8.321954 -5.155635 104 6 0 -4.039468 8.301589 -3.762560 105 7 0 -5.023662 8.944768 -3.121622 106 6 0 -8.801330 9.639672 0.021166 107 6 0 -3.078531 7.551497 -2.908388 108 6 0 -1.761788 8.015957 -2.749315 109 6 0 -0.903086 7.341422 -1.890356 110 6 0 -1.342203 6.226380 -1.179658 111 6 0 -2.641982 5.754966 -1.347316 112 6 0 -3.514012 6.411327 -2.217931 113 6 0 -8.233968 9.983832 1.254843 114 6 0 -8.613409 9.293439 2.409258 115 6 0 -9.560877 8.276989 2.330172 116 6 0 -10.131426 7.944540 1.100271 117 6 0 -9.753027 8.610745 -0.058607 118 8 0 -9.991041 7.529291 3.391897 119 8 0 -0.417177 5.683257 -0.328571 120 6 0 -1.282426 9.263848 -3.443674 121 6 0 -4.905029 5.874402 -2.420798 122 6 0 -10.316023 8.192610 -1.388956 123 6 0 -7.198431 11.071682 1.349670 124 8 0 -3.962405 6.048859 5.012166 125 6 0 -0.806562 4.605562 0.512715 126 6 0 -9.374062 7.733474 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SCF Done: -7466.003458340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 20 Item Value Threshold Converged? Energy change -0.000003 0.000001 NO Maximum Force 0.000102 0.000100 NO RMS Force 0.000016 0.000030 YES Maximum Displacement 0.023503 0.001000 NO RMS Displacement 0.001718 0.000600 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.721196 7.921361 0.354391 2 6 0 -6.678010 7.036007 0.336370 3 6 0 -7.484881 6.084743 0.304767 4 6 0 -8.202586 4.994191 0.288192 5 6 0 -8.763830 3.877957 0.287431 6 6 0 -9.199181 2.646623 0.290028 7 6 0 -9.469369 1.427060 0.297118 8 6 0 -9.586556 0.126309 0.310116 9 6 0 -9.540691 -1.121878 0.326041 10 6 0 -9.326519 -2.410081 0.346442 11 6 0 -8.963506 -3.605030 0.367588 12 6 0 -8.424546 -4.794401 0.391045 13 6 0 -7.755841 -5.849240 0.403165 14 6 0 -6.903039 -6.838712 0.399728 15 6 0 -5.946535 -7.640910 0.374068 16 6 0 -4.845189 -8.339345 0.341098 17 6 0 -3.725807 -8.887020 0.299460 18 6 0 -2.498806 -9.322598 0.225410 19 6 0 -1.284549 -9.598422 0.142113 20 6 0 0.015645 -9.702660 0.074732 21 6 0 1.262002 -9.631683 0.027113 22 6 0 2.542041 -9.375642 -0.021403 23 6 0 3.721750 -8.967524 -0.064768 24 6 0 4.884500 -8.373850 -0.107693 25 6 0 5.908678 -7.659940 -0.145293 26 6 0 6.869169 -6.775404 -0.181272 27 6 0 7.663895 -5.812300 -0.212036 28 6 0 8.356096 -4.704862 -0.239981 29 6 0 8.871349 -3.567075 -0.261484 30 6 0 9.250134 -2.317495 -0.296902 31 6 0 9.445867 -1.086006 -0.351953 32 6 0 9.507158 0.215579 -0.406773 33 6 0 9.444230 1.460220 -0.440612 34 6 0 9.261406 2.751374 -0.468622 35 6 0 8.942036 3.958194 -0.480479 36 6 0 8.422042 5.156222 -0.459734 37 6 0 7.767430 6.219042 -0.414449 38 6 0 6.939070 7.226473 -0.348196 39 6 0 6.025489 8.075202 -0.276147 40 6 0 4.958745 8.824024 -0.194055 41 6 0 3.850567 9.394307 -0.110836 42 6 0 2.622473 9.828899 -0.019291 43 6 0 1.401533 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4.378996 2.894663 72 6 0 10.097325 3.980719 2.824548 73 8 0 6.481162 3.950533 3.010444 74 8 0 8.828051 -2.798225 -4.573627 75 6 0 12.786156 -3.204047 -1.826038 76 6 0 11.263367 1.350510 -3.380313 77 6 0 11.181122 5.010168 2.647567 78 6 0 9.708566 0.191001 3.029430 79 8 0 4.031536 0.390471 -1.741894 80 6 0 7.794492 -2.059588 -5.217113 81 6 0 5.374381 3.058473 3.088467 82 6 0 6.842121 -1.376086 -4.261876 83 6 0 5.011637 -0.160248 -2.547873 84 6 0 6.897669 -1.604777 -2.888923 85 6 0 5.996652 -0.993047 -2.026504 86 6 0 4.935036 0.077754 -3.916133 87 6 0 5.856134 -0.525912 -4.764312 88 6 0 4.433089 1.007189 -0.570129 89 6 0 5.071172 2.333462 1.796139 90 6 0 3.722698 0.720915 0.590780 91 6 0 4.051177 1.381198 1.769086 92 6 0 5.763611 2.611606 0.620126 93 6 0 5.459456 1.945948 -0.560849 94 6 0 -5.861920 9.676337 -5.237549 95 6 0 -5.914233 9.612341 -3.841811 96 6 0 -6.978955 10.317467 -3.078364 97 6 0 -7.463225 11.557460 -3.505184 98 7 0 -7.422644 9.715811 -1.964348 99 6 0 -8.357235 10.333041 -1.231799 100 6 0 -8.894201 11.573449 -1.589381 101 6 0 -8.437680 12.190286 -2.745594 102 6 0 -4.841751 9.001375 -5.894622 103 6 0 -3.909947 8.294020 -5.148018 104 6 0 -4.033996 8.279086 -3.755258 105 7 0 -5.019579 8.925611 -3.119609 106 6 0 -8.806289 9.638993 0.008998 107 6 0 -3.076293 7.531276 -2.895673 108 6 0 -1.759024 7.994027 -2.735852 109 6 0 -0.903316 7.321496 -1.872327 110 6 0 -1.345666 6.209880 -1.158307 111 6 0 -2.645915 5.740060 -1.326725 112 6 0 -3.515130 6.394585 -2.201537 113 6 0 -8.241764 9.988904 1.242392 114 6 0 -8.624314 9.304127 2.399163 115 6 0 -9.572189 8.287859 2.322661 116 6 0 -10.140269 7.950126 1.093053 117 6 0 -9.758592 8.610449 -0.068127 118 8 0 -10.005057 7.545186 3.386751 119 8 0 -0.423137 5.668220 -0.303647 120 6 0 -1.275785 9.238105 -3.434262 121 6 0 -4.906610 5.859152 -2.404905 122 6 0 -10.318743 8.186446 -1.397755 123 6 0 -7.205946 11.076680 1.334639 124 8 0 -3.979033 6.075624 5.026780 125 6 0 -0.817109 4.596612 0.543302 126 6 0 -9.391045 7.754927 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-7.266492 -3.099386 154 6 0 -6.763956 -5.910175 -2.885187 155 6 0 -5.471609 -5.408323 -2.734994 156 6 0 -4.373750 -6.260591 -2.822697 157 6 0 -4.568283 -7.625025 -3.047530 158 6 0 -4.080657 -11.098000 2.769943 159 6 0 -3.129827 -10.524555 3.618787 160 6 0 -1.803272 -10.941415 3.555701 161 6 0 -1.417003 -11.918326 2.636984 162 6 0 -2.347418 -12.486214 1.775755 163 8 0 -0.794679 -10.454944 4.342234 164 8 0 -5.398291 -4.065414 -2.482430 165 6 0 -8.380650 -7.799631 -3.186218 166 6 0 -3.381091 -8.543065 -3.146739 167 6 0 -1.910133 -13.488569 0.742710 168 6 0 -5.516328 -10.656495 2.850429 169 8 0 -1.680624 -4.304619 2.753154 170 6 0 -4.118927 -3.466445 -2.308001 171 6 0 -1.078362 -9.377182 5.230011 172 6 0 -3.477929 -3.748968 -0.966936 173 6 0 -2.269563 -4.184501 1.505927 174 6 0 -4.114535 -4.514827 0.006849 175 6 0 -3.513195 -4.746080 1.238131 176 6 0 -1.618932 -3.411456 0.550302 177 6 0 -2.224850 -3.203498 -0.683151 178 6 0 -1.592683 -5.570421 3.302969 179 6 0 -1.282447 -8.050836 4.534120 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2.561114 207 1 0 11.884964 5.008194 3.487304 208 1 0 11.764145 4.803319 1.742547 209 1 0 8.803679 -0.416422 2.945694 210 1 0 10.394077 -0.096966 2.226817 211 1 0 10.200242 -0.058678 3.978174 212 1 0 14.574605 -0.582581 -3.473437 213 1 0 16.393216 0.554543 -2.173272 214 1 0 15.868200 1.446418 0.091045 215 1 0 15.387021 0.874513 2.267238 216 1 0 14.692786 1.758747 4.489300 217 1 0 12.343670 2.584650 4.779282 218 1 0 6.547427 3.360170 0.623610 219 1 0 6.007385 2.160281 -1.473860 220 1 0 3.501425 1.149204 2.679429 221 1 0 2.927336 -0.016886 0.558272 222 1 0 -0.562503 -8.719166 2.626250 223 1 0 -0.868632 -6.526538 1.516587 224 1 0 -2.290839 -4.858754 5.198870 225 1 0 -2.039011 -7.074746 6.301020 226 1 0 -7.601060 -5.223853 -2.796372 227 1 0 -3.363697 -5.891483 -2.681505 228 1 0 7.269508 1.325073 3.065166 229 1 0 8.499290 5.430288 2.848887 230 1 0 9.280242 -0.095177 -4.488514 231 1 0 10.612387 -3.989323 -3.272602 232 1 0 4.528967 3.701653 3.359693 233 1 0 5.517362 2.341553 3.912249 234 1 0 8.222212 -1.335651 -5.928122 235 1 0 7.254872 -2.811498 -5.804998 236 1 0 -1.670624 7.119240 1.256853 237 1 0 -3.093805 7.740392 3.193023 238 1 0 -1.915447 2.992835 2.414222 239 1 0 -3.300073 3.633208 4.380578 240 1 0 -5.704926 5.327567 3.093719 241 1 0 -5.137753 7.716207 6.610070 242 1 0 -8.069303 6.036675 2.994717 243 1 0 -7.498215 8.477847 6.472273 244 1 0 -10.866927 7.143209 1.060012 245 1 0 -8.142000 9.552379 3.337761 246 1 0 -9.652494 12.033452 -0.962311 247 1 0 -8.826818 13.159045 -3.046456 248 1 0 -7.060025 12.031182 -4.394812 249 1 0 -6.621809 10.213141 -5.797001 250 1 0 -4.783568 9.015985 -6.979466 251 1 0 -3.104493 7.743392 -5.625045 252 1 0 -5.660538 6.625463 -2.204075 253 1 0 -5.047102 5.533555 -3.443089 254 1 0 -5.097452 5.004772 -1.750408 255 1 0 0.111836 7.672129 -1.709445 256 1 0 -3.013282 4.887092 -0.766605 257 1 0 -7.658703 12.067851 1.209318 258 1 0 -6.703619 11.055253 2.305277 259 1 0 -6.447842 10.969292 0.551654 260 1 0 -2.110648 -13.109511 -0.266370 261 1 0 -0.841257 -13.698936 0.826592 262 1 0 -2.456789 -14.433142 0.841919 263 1 0 -0.370889 -12.208224 2.595586 264 1 0 -3.439156 -9.737102 4.297265 265 1 0 -0.648467 -2.984796 0.783138 266 1 0 -1.711535 -2.603621 -1.432416 267 1 0 -4.011190 -5.348733 1.992286 268 1 0 -5.094515 -4.931901 -0.193590 269 1 0 -5.186255 -14.322326 2.180182 270 1 0 -6.905768 -15.201119 0.579594 271 1 0 -7.325129 -13.950664 -1.532031 272 1 0 -6.464996 -13.386671 -3.591855 273 1 0 -6.844189 -11.985855 -5.615287 274 1 0 -6.572925 -9.500568 -5.431565 275 1 0 -3.445693 -3.756345 -3.130048 276 1 0 -4.307782 -2.391131 -2.406432 277 1 0 -0.195759 -9.327352 5.878702 278 1 0 -1.940727 -9.620065 5.870075 279 1 0 -6.149175 -11.453955 3.259179 280 1 0 -5.622143 -9.776881 3.490643 281 1 0 -5.910288 -10.411392 1.858683 282 1 0 -1.294709 3.794958 -0.041252 283 1 0 0.127212 4.195458 0.929698 284 1 0 -9.477488 8.811415 4.956280 285 1 0 -10.008036 7.167661 5.348162 --------------------------------------------------------------------- SCF Done: -7466.003461577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 21 Item Value Threshold Converged? Energy change -0.000003 0.000001 NO Maximum Force 0.000079 0.000100 YES RMS Force 0.000015 0.000030 YES Maximum Displacement 0.025769 0.001000 NO RMS Displacement 0.001887 0.000600 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.726786 7.920034 0.361819 2 6 0 -6.684662 7.035833 0.344473 3 6 0 -7.492254 6.085157 0.313045 4 6 0 -8.210646 4.995082 0.296346 5 6 0 -8.772079 3.878917 0.295271 6 6 0 -9.207448 2.647617 0.297175 7 6 0 -9.477065 1.427893 0.303784 8 6 0 -9.593208 0.127078 0.316431 9 6 0 -9.546009 -1.121096 0.332029 10 6 0 -9.330259 -2.409008 0.352006 11 6 0 -8.965845 -3.603581 0.372369 12 6 0 -8.425567 -4.792345 0.394624 13 6 0 -7.756009 -5.846693 0.405349 14 6 0 -6.902289 -6.835349 0.400311 15 6 0 -5.945301 -7.636946 0.373005 16 6 0 -4.843733 -8.334953 0.338673 17 6 0 -3.724072 -8.882056 0.296351 18 6 0 -2.496981 -9.317193 0.221333 19 6 0 -1.282706 -9.592883 0.137483 20 6 0 0.017438 -9.697481 0.070263 21 6 0 1.263872 -9.627212 0.023082 22 6 0 2.544116 -9.372307 -0.024896 23 6 0 3.724317 -8.965476 -0.067766 24 6 0 4.887657 -8.373044 -0.110622 25 6 0 5.912515 -7.660060 -0.148246 26 6 0 6.873754 -6.776391 -0.184160 27 6 0 7.669303 -5.813927 -0.214652 28 6 0 8.362116 -4.706898 -0.242291 29 6 0 8.878129 -3.569422 -0.263192 30 6 0 9.257297 -2.319959 -0.298044 31 6 0 9.452700 -1.088413 -0.353501 32 6 0 9.513413 0.213175 -0.408669 33 6 0 9.449803 1.457800 -0.441857 34 6 0 9.266158 2.748858 -0.469111 35 6 0 8.945635 3.955384 -0.480682 36 6 0 8.424168 5.152785 -0.459921 37 6 0 7.767928 6.214603 -0.414420 38 6 0 6.938299 7.220923 -0.347558 39 6 0 6.023845 8.068695 -0.275002 40 6 0 4.956428 8.816480 -0.192645 41 6 0 3.847957 9.386214 -0.109126 42 6 0 2.619785 9.820409 -0.017125 43 6 0 1.398820 10.069622 0.072343 44 6 0 0.098603 10.152394 0.160427 45 6 0 -1.143713 10.040518 0.225590 46 6 0 -2.413623 9.741451 0.276281 47 6 0 -3.572358 9.277420 0.311645 48 6 0 -4.713239 8.646256 0.347059 49 6 0 15.118325 0.922837 -0.492033 50 6 0 13.825399 0.757810 0.014600 51 6 0 13.462591 1.263938 1.366228 52 6 0 14.396043 1.269641 2.407441 53 7 0 12.204996 1.700073 1.527159 54 6 0 11.829905 2.158674 2.727602 55 6 0 12.704505 2.205720 3.817248 56 6 0 14.004841 1.750726 3.649534 57 6 0 15.404809 0.436575 -1.760230 58 6 0 14.400375 -0.190919 -2.483634 59 6 0 13.131461 -0.307207 -1.909155 60 7 0 12.852842 0.153349 -0.683784 61 6 0 10.414778 2.608214 2.857655 62 6 0 12.009595 -0.945722 -2.655865 63 6 0 11.850407 -2.340002 -2.628637 64 6 0 10.776399 -2.913552 -3.297480 65 6 0 9.855836 -2.115573 -3.977826 66 6 0 10.009184 -0.732190 -4.000604 67 6 0 11.092995 -0.141467 -3.345261 68 6 0 9.393713 1.654723 2.966767 69 6 0 8.061257 2.070288 3.026447 70 6 0 7.755731 3.428015 2.987702 71 6 0 8.776194 4.374869 2.895689 72 6 0 10.105075 3.977586 2.823276 73 8 0 6.489256 3.944761 3.013800 74 8 0 8.832173 -2.797724 -4.577359 75 6 0 12.793627 -3.202214 -1.834727 76 6 0 11.265442 1.352187 -3.384138 77 6 0 11.187983 5.007746 2.645460 78 6 0 9.719293 0.187499 3.027055 79 8 0 4.036099 0.381654 -1.734571 80 6 0 7.796674 -2.059661 -5.218435 81 6 0 5.383070 3.051927 3.093328 82 6 0 6.845089 -1.378203 -4.261016 83 6 0 5.015770 -0.166555 -2.542781 84 6 0 6.903087 -1.608357 -2.888410 85 6 0 6.002644 -0.998670 -2.023928 86 6 0 4.936560 0.072653 -3.910701 87 6 0 5.857068 -0.528912 -4.760979 88 6 0 4.438586 0.999280 -0.563676 89 6 0 5.078509 2.326703 1.801503 90 6 0 3.729434 0.713143 0.598087 91 6 0 4.058879 1.374016 1.775753 92 6 0 5.769758 2.604552 0.624682 93 6 0 5.464670 1.938315 -0.555713 94 6 0 -5.851007 9.649204 -5.240177 95 6 0 -5.907657 9.590840 -3.844298 96 6 0 -6.973919 10.300366 -3.087363 97 6 0 -7.455410 11.538982 -3.521386 98 7 0 -7.421990 9.704207 -1.972025 99 6 0 -8.358309 10.325956 -1.245347 100 6 0 -8.892703 11.565272 -1.610506 101 6 0 -8.431655 12.176281 -2.767937 102 6 0 -4.829422 8.970885 -5.891488 103 6 0 -3.900553 8.265725 -5.139308 104 6 0 -4.028852 8.256148 -3.746859 105 7 0 -5.015805 8.906076 -3.116638 106 6 0 -8.811853 9.638445 -0.002619 107 6 0 -3.074701 7.510414 -2.881805 108 6 0 -1.756650 7.970719 -2.721213 109 6 0 -0.904292 7.299762 -1.853134 110 6 0 -1.350477 6.191772 -1.135869 111 6 0 -2.651418 5.724233 -1.305097 112 6 0 -3.517448 6.377319 -2.184122 113 6 0 -8.250511 9.994095 1.230620 114 6 0 -8.636518 9.314919 2.389548 115 6 0 -9.584655 8.298728 2.315306 116 6 0 -10.149932 7.955696 1.085843 117 6 0 -9.764737 8.610293 -0.077447 118 8 0 -10.020462 7.561001 3.381592 119 8 0 -0.430732 5.651097 -0.277606 120 6 0 -1.268809 9.210584 -3.423849 121 6 0 -4.909562 5.843973 -2.388315 122 6 0 -10.322113 8.180836 -1.406433 123 6 0 -7.214455 11.081800 1.320536 124 8 0 -3.996833 6.104396 5.042273 125 6 0 -0.830083 4.586165 0.575368 126 6 0 -9.409735 7.776306 4.653461 127 6 0 -1.716146 5.014230 1.725151 128 6 0 -3.286070 5.737494 3.906249 129 6 0 -2.041182 6.351205 1.947932 130 6 0 -2.835108 6.715397 3.029347 131 6 0 -2.969148 4.399782 3.707230 132 6 0 -2.191593 4.044955 2.610145 133 6 0 -5.305800 6.504326 4.878035 134 6 0 -7.969151 7.325582 4.722830 135 6 0 -5.814601 7.386532 5.828990 136 6 0 -7.137220 7.798899 5.738926 137 6 0 -7.446330 6.431523 3.793208 138 6 0 -6.117599 6.027630 3.852249 139 6 0 -6.385495 -12.298872 -3.540437 140 6 0 -6.037652 -11.668353 -2.341521 141 6 0 -5.820607 -12.452506 -1.095501 142 6 0 -6.561217 -13.610816 -0.839719 143 7 0 -4.903126 -11.982720 -0.236866 144 6 0 -4.693696 -12.646416 0.906364 145 6 0 -5.386733 -13.815306 1.233745 146 6 0 -6.334513 -14.300058 0.343531 147 6 0 -6.587955 -11.516440 -4.669351 148 6 0 -6.437932 -10.140159 -4.572102 149 6 0 -6.076770 -9.589099 -3.339064 150 7 0 -5.883368 -10.340428 -2.248026 151 6 0 -3.685378 -12.071556 1.842826 152 6 0 -5.873497 -8.122260 -3.177660 153 6 0 -6.979079 -7.260204 -3.099436 154 6 0 -6.768344 -5.903850 -2.884916 155 6 0 -5.476106 -5.401382 -2.735814 156 6 0 -4.377907 -6.253082 -2.824990 157 6 0 -4.571949 -7.617535 -3.049981 158 6 0 -4.078046 -11.093578 2.765736 159 6 0 -3.126825 -10.519950 3.614020 160 6 0 -1.800196 -10.936354 3.549949 161 6 0 -1.414259 -11.913120 2.630859 162 6 0 -2.345101 -12.481311 1.770255 163 8 0 -0.791094 -10.449581 4.335567 164 8 0 -5.403235 -4.058623 -2.482567 165 6 0 -8.384341 -7.794064 -3.184608 166 6 0 -3.384326 -8.534847 -3.150712 167 6 0 -1.908145 -13.484004 0.737457 168 6 0 -5.513805 -10.652733 2.847331 169 8 0 -1.677671 -4.299138 2.747362 170 6 0 -4.123863 -3.458964 -2.309623 171 6 0 -1.074326 -9.371858 5.223659 172 6 0 -3.480963 -3.742008 -0.969627 173 6 0 -2.268736 -4.178637 1.501201 174 6 0 -4.115668 -4.508990 0.004556 175 6 0 -3.512402 -4.740779 1.234759 176 6 0 -1.620093 -3.404273 0.545319 177 6 0 -2.227948 -3.195761 -0.687108 178 6 0 -1.589733 -5.564946 3.297239 179 6 0 -1.279146 -8.045543 4.527896 180 6 0 -1.915661 -5.711013 4.641605 181 6 0 -1.766516 -6.953536 5.246831 182 6 0 -0.951903 -7.875570 3.184737 183 6 0 -1.115933 -6.645774 2.560281 184 1 0 -1.979510 10.035722 -3.304799 185 1 0 -0.303600 9.527590 -3.020485 186 1 0 -1.145089 9.046749 -4.500430 187 1 0 -11.128687 7.454572 -1.279643 188 1 0 -10.708860 9.034107 -1.974662 189 1 0 -9.535247 7.722328 -2.017108 190 1 0 10.393190 1.838251 -3.828659 191 1 0 11.413511 1.759589 -2.378845 192 1 0 12.147818 1.627727 -3.975060 193 1 0 12.506823 -4.254950 -1.893234 194 1 0 13.825616 -3.106565 -2.190795 195 1 0 12.791343 -2.901692 -0.780347 196 1 0 -3.341888 -9.010748 -4.138044 197 1 0 -2.450508 -7.989569 -2.991932 198 1 0 -3.447622 -9.339222 -2.411423 199 1 0 -8.611547 -8.180793 -4.184629 200 1 0 -8.529040 -8.622347 -2.481937 201 1 0 -9.111952 -7.012767 -2.951112 202 1 0 5.799164 -0.333912 -5.830261 203 1 0 7.657778 -2.275337 -2.487844 204 1 0 6.057406 -1.175864 -0.953633 205 1 0 4.158842 0.727506 -4.290575 206 1 0 10.762367 6.010825 2.563364 207 1 0 11.894885 5.003441 3.482595 208 1 0 11.767887 4.803735 1.737769 209 1 0 8.814742 -0.420501 2.943921 210 1 0 10.404215 -0.099498 2.223598 211 1 0 10.212115 -0.062290 3.975177 212 1 0 14.578210 -0.577928 -3.482980 213 1 0 16.397440 0.559710 -2.184450 214 1 0 15.874539 1.450103 0.081015 215 1 0 15.396066 0.874984 2.257488 216 1 0 14.703480 1.755726 4.481589 217 1 0 12.354126 2.579109 4.775244 218 1 0 6.553510 3.353151 0.627429 219 1 0 6.011979 2.152389 -1.469160 220 1 0 3.510477 1.141877 2.686884 221 1 0 2.934168 -0.024800 0.566677 222 1 0 -0.561034 -8.713911 2.619316 223 1 0 -0.868075 -6.521109 1.510062 224 1 0 -2.286107 -4.853224 5.193831 225 1 0 -2.033132 -7.069289 6.295734 226 1 0 -7.605616 -5.217843 -2.795242 227 1 0 -3.367901 -5.883482 -2.684753 228 1 0 7.279312 1.319877 3.066998 229 1 0 8.506071 5.426008 2.851322 230 1 0 9.282099 -0.094338 -4.490981 231 1 0 10.618801 -3.988172 -3.279316 232 1 0 4.537740 3.694610 3.365969 233 1 0 5.527844 2.335211 3.916995 234 1 0 8.222446 -1.334663 -5.929542 235 1 0 7.256977 -2.811695 -5.806093 236 1 0 -1.670380 7.117076 1.275079 237 1 0 -3.095465 7.755278 3.204360 238 1 0 -1.945777 2.997066 2.448549 239 1 0 -3.332052 3.654460 4.408060 240 1 0 -5.717449 5.346732 3.107435 241 1 0 -5.161627 7.748714 6.616644 242 1 0 -8.082167 6.053086 2.999939 243 1 0 -7.522534 8.506984 6.470298 244 1 0 -10.877341 7.149383 1.054762 245 1 0 -8.156877 9.567282 3.328427 246 1 0 -9.652330 12.028957 -0.987769 247 1 0 -8.818861 13.144031 -3.074501 248 1 0 -7.048848 12.008429 -4.411740 249 1 0 -6.608811 10.184281 -5.804083 250 1 0 -4.767922 8.981163 -6.976202 251 1 0 -3.094147 7.712584 -5.611804 252 1 0 -5.662458 6.612004 -2.190268 253 1 0 -5.049345 5.516235 -3.425909 254 1 0 -5.102831 4.991516 -1.732009 255 1 0 0.111175 7.649083 -1.689357 256 1 0 -3.021694 4.874059 -0.742653 257 1 0 -7.666226 12.072513 1.188277 258 1 0 -6.715394 11.065354 2.292949 259 1 0 -6.453786 10.969748 0.540684 260 1 0 -2.110902 -13.106607 -0.271786 261 1 0 -0.838839 -13.692790 0.819756 262 1 0 -2.453210 -14.429300 0.838770 263 1 0 -0.368111 -12.202807 2.588912 264 1 0 -3.435723 -9.732734 4.292979 265 1 0 -0.649700 -2.976922 0.777096 266 1 0 -1.716258 -2.594835 -1.436646 267 1 0 -4.009063 -5.344284 1.989117 268 1 0 -5.095690 -4.926449 -0.194803 269 1 0 -5.183205 -14.318154 2.174913 270 1 0 -6.902070 -15.197385 0.573988 271 1 0 -7.322667 -13.946136 -1.536793 272 1 0 -6.464007 -13.380100 -3.596187 273 1 0 -6.846232 -11.978210 -5.618319 274 1 0 -6.577562 -9.492949 -5.433167 275 1 0 -3.451746 -3.748064 -3.132852 276 1 0 -4.313535 -2.383736 -2.407337 277 1 0 -0.191166 -9.321934 5.871570 278 1 0 -1.936167 -9.615007 5.864298 279 1 0 -6.146199 -11.450709 3.255794 280 1 0 -5.619749 -9.773664 3.488271 281 1 0 -5.908460 -10.407149 1.855974 282 1 0 -1.308628 3.782102 -0.005062 283 1 0 0.112139 4.184875 0.966668 284 1 0 -9.497469 8.834034 4.947095 285 1 0 -10.028334 7.191779 5.344602 --------------------------------------------------------------------- SCF Done: -7466.003465107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 22 Item Value Threshold Converged? Energy change -0.000004 0.000001 NO Maximum Force 0.000075 0.000100 YES RMS Force 0.000014 0.000030 YES Maximum Displacement 0.030198 0.001000 NO RMS Displacement 0.002267 0.000600 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.733700 7.918584 0.370579 2 6 0 -6.692912 7.035839 0.353918 3 6 0 -7.501488 6.085959 0.322518 4 6 0 -8.220606 4.996378 0.305426 5 6 0 -8.782183 3.880250 0.303673 6 6 0 -9.217492 2.648942 0.304399 7 6 0 -9.486394 1.429019 0.310087 8 6 0 -9.601345 0.128105 0.321982 9 6 0 -9.552580 -1.120051 0.336990 10 6 0 -9.335009 -2.407646 0.356412 11 6 0 -8.968980 -3.601776 0.375948 12 6 0 -8.427019 -4.789783 0.397019 13 6 0 -7.756401 -5.843497 0.406392 14 6 0 -6.901527 -6.831151 0.399822 15 6 0 -5.943843 -7.631891 0.370898 16 6 0 -4.841942 -8.329327 0.335293 17 6 0 -3.721945 -8.875758 0.292485 18 6 0 -2.494796 -9.310591 0.216685 19 6 0 -1.280482 -9.586165 0.132501 20 6 0 0.019623 -9.691210 0.065778 21 6 0 1.266158 -9.621791 0.019381 22 6 0 2.546678 -9.368341 -0.027719 23 6 0 3.727486 -8.963093 -0.069846 24 6 0 4.891575 -8.372227 -0.112553 25 6 0 5.917298 -7.660427 -0.150215 26 6 0 6.879445 -6.777813 -0.186130 27 6 0 7.676047 -5.816175 -0.216425 28 6 0 8.369640 -4.709667 -0.243905 29 6 0 8.886417 -3.572501 -0.264383 30 6 0 9.265980 -2.323160 -0.298914 31 6 0 9.461193 -1.091606 -0.355165 32 6 0 9.521561 0.209972 -0.411091 33 6 0 9.457195 1.454558 -0.443806 34 6 0 9.272052 2.745428 -0.470465 35 6 0 8.949877 3.951514 -0.481983 36 6 0 8.426782 5.148229 -0.461474 37 6 0 7.768712 6.208916 -0.415915 38 6 0 6.937408 7.213797 -0.348465 39 6 0 6.021713 8.060196 -0.275335 40 6 0 4.953434 8.806667 -0.192555 41 6 0 3.844616 9.375728 -0.108478 42 6 0 2.616379 9.809496 -0.015664 43 6 0 1.395448 10.058757 0.074722 44 6 0 0.095357 10.142175 0.163648 45 6 0 -1.147040 10.031254 0.229556 46 6 0 -2.417276 9.733846 0.281121 47 6 0 -3.576876 9.271998 0.317403 48 6 0 -4.719061 8.643291 0.354349 49 6 0 15.125855 0.925953 -0.502454 50 6 0 13.833675 0.759725 0.005733 51 6 0 13.471996 1.264799 1.357918 52 6 0 14.406674 1.270310 2.398029 53 7 0 12.214152 1.699842 1.520747 54 6 0 11.840169 2.156982 2.722076 55 6 0 12.716031 2.203412 3.810818 56 6 0 14.016435 1.749730 3.641131 57 6 0 15.411085 0.440133 -1.771115 58 6 0 14.406403 -0.188149 -2.493329 59 6 0 13.138212 -0.305724 -1.917416 60 7 0 12.860757 0.154524 -0.691639 61 6 0 10.424851 2.605291 2.854058 62 6 0 12.015980 -0.945025 -2.662702 63 6 0 11.857931 -2.339426 -2.635792 64 6 0 10.783505 -2.913600 -3.303381 65 6 0 9.861291 -2.116074 -3.982089 66 6 0 10.013311 -0.732538 -4.004337 67 6 0 11.097578 -0.141208 -3.350255 68 6 0 9.404844 1.650800 2.964561 69 6 0 8.072064 2.064964 3.026330 70 6 0 7.765272 3.422429 2.988334 71 6 0 8.784688 4.370355 2.895275 72 6 0 10.113825 3.974365 2.820550 73 8 0 6.498401 3.938118 3.016241 74 8 0 8.837652 -2.798974 -4.580757 75 6 0 12.802856 -3.201183 -1.843437 76 6 0 11.268580 1.352578 -3.388659 77 6 0 11.195558 5.005481 2.641480 78 6 0 9.731986 0.183848 3.024128 79 8 0 4.041954 0.371598 -1.727869 80 6 0 7.800317 -2.061617 -5.219733 81 6 0 5.393015 3.044218 3.097566 82 6 0 6.849431 -1.382081 -4.260284 83 6 0 5.021023 -0.174610 -2.538200 84 6 0 6.909891 -1.613427 -2.888011 85 6 0 6.009737 -1.005852 -2.021656 86 6 0 4.939416 0.065827 -3.905811 87 6 0 5.859414 -0.533731 -4.758000 88 6 0 4.445646 0.989973 -0.557805 89 6 0 5.087420 2.318354 1.806384 90 6 0 3.737401 0.704289 0.604697 91 6 0 4.067819 1.365589 1.781803 92 6 0 5.777408 2.596000 0.628740 93 6 0 5.471470 1.929227 -0.551140 94 6 0 -5.839491 9.619140 -5.241814 95 6 0 -5.900731 9.567134 -3.845793 96 6 0 -6.968409 10.281769 -3.095983 97 6 0 -7.446490 11.518961 -3.537807 98 7 0 -7.421593 9.691664 -1.979348 99 6 0 -8.359836 10.318340 -1.259264 100 6 0 -8.891126 11.556543 -1.632701 101 6 0 -8.424821 12.161160 -2.791296 102 6 0 -4.816381 8.937165 -5.886818 103 6 0 -3.890667 8.234480 -5.128539 104 6 0 -4.023679 8.230681 -3.736444 105 7 0 -5.012008 8.884467 -3.112320 106 6 0 -8.818528 9.637784 -0.014624 107 6 0 -3.073709 7.486865 -2.865372 108 6 0 -1.754548 7.943731 -2.703926 109 6 0 -0.906157 7.274002 -1.830985 110 6 0 -1.357144 6.170225 -1.110218 111 6 0 -2.659142 5.705983 -1.280249 112 6 0 -3.521310 6.357906 -2.163897 113 6 0 -8.261119 9.999645 1.218606 114 6 0 -8.651361 9.326626 2.379670 115 6 0 -9.599591 8.310364 2.307505 116 6 0 -10.161292 7.961478 1.078004 117 6 0 -9.771988 8.610031 -0.087350 118 8 0 -10.038872 7.577946 3.376027 119 8 0 -0.440648 5.629982 -0.248110 120 6 0 -1.260950 9.178580 -3.411387 121 6 0 -4.914331 5.827500 -2.369361 122 6 0 -10.326294 8.175065 -1.415796 123 6 0 -7.224875 11.087322 1.306309 124 8 0 -4.017059 6.139862 5.059516 125 6 0 -0.846690 4.573171 0.611988 126 6 0 -9.432164 7.799409 4.648861 127 6 0 -1.733871 5.013902 1.756052 128 6 0 -3.305199 5.760885 3.928003 129 6 0 -2.048142 6.354695 1.971348 130 6 0 -2.842804 6.730684 3.048184 131 6 0 -2.999106 4.419573 3.736529 132 6 0 -2.220913 4.052898 2.643769 133 6 0 -5.326775 6.535096 4.890346 134 6 0 -7.991336 7.350505 4.724684 135 6 0 -5.840116 7.419528 5.836820 136 6 0 -7.163262 7.828946 5.741548 137 6 0 -7.464168 6.454152 3.799793 138 6 0 -6.134807 6.053041 3.864079 139 6 0 -6.384956 -12.291453 -3.544888 140 6 0 -6.037309 -11.661212 -2.345784 141 6 0 -5.819090 -12.445791 -1.100321 142 6 0 -6.558485 -13.605051 -0.845099 143 7 0 -4.901825 -11.975620 -0.241600 144 6 0 -4.691331 -12.639917 0.901177 145 6 0 -5.383294 -13.809629 1.227923 146 6 0 -6.330723 -14.294803 0.337645 147 6 0 -6.589049 -11.508495 -4.673204 148 6 0 -6.440673 -10.132195 -4.575288 149 6 0 -6.079124 -9.581295 -3.342209 150 7 0 -5.884289 -10.333088 -2.251743 151 6 0 -3.682946 -12.064892 1.837401 152 6 0 -5.876734 -8.114516 -3.180022 153 6 0 -6.982631 -7.252978 -3.100564 154 6 0 -6.772382 -5.896631 -2.885584 155 6 0 -5.480253 -5.393659 -2.737063 156 6 0 -4.381731 -6.244812 -2.827551 157 6 0 -4.575252 -7.609227 -3.053137 158 6 0 -4.075368 -11.087273 2.760762 159 6 0 -3.123823 -10.513384 3.608491 160 6 0 -1.797173 -10.929524 3.543661 161 6 0 -1.411486 -11.906319 2.624402 162 6 0 -2.342695 -12.474691 1.764269 163 8 0 -0.787601 -10.442659 4.328662 164 8 0 -5.407887 -4.051083 -2.482843 165 6 0 -8.387613 -7.787553 -3.185162 166 6 0 -3.387261 -8.525826 -3.155362 167 6 0 -1.905959 -13.477877 0.731893 168 6 0 -5.511279 -10.647270 2.843352 169 8 0 -1.674564 -4.292134 2.741595 170 6 0 -4.128485 -3.450742 -2.311435 171 6 0 -1.070550 -9.365139 5.217301 172 6 0 -3.483737 -3.733977 -0.972406 173 6 0 -2.267890 -4.171192 1.496576 174 6 0 -4.116456 -4.502211 0.002134 175 6 0 -3.511388 -4.734311 1.231362 176 6 0 -1.621248 -3.395543 0.540400 177 6 0 -2.230884 -3.186750 -0.691120 178 6 0 -1.586805 -5.557983 3.291525 179 6 0 -1.275575 -8.038657 4.521753 180 6 0 -1.911606 -5.703965 4.636197 181 6 0 -1.762120 -6.946534 5.241156 182 6 0 -0.949450 -7.868763 3.178326 183 6 0 -1.113835 -6.638853 2.554159 184 1 0 -1.969684 10.006399 -3.299730 185 1 0 -0.296367 9.495017 -3.006065 186 1 0 -1.133351 9.008513 -4.486560 187 1 0 -11.132502 7.448622 -1.287621 188 1 0 -10.712792 9.025815 -1.987984 189 1 0 -9.538124 7.714847 -2.023464 190 1 0 10.395571 1.838180 -3.832174 191 1 0 11.417378 1.759647 -2.383336 192 1 0 12.150223 1.629386 -3.980116 193 1 0 12.517370 -4.254234 -1.902833 194 1 0 13.834554 -3.103973 -2.199908 195 1 0 12.800785 -2.901787 -0.788725 196 1 0 -3.345454 -9.001231 -4.142976 197 1 0 -2.453586 -7.980208 -2.996960 198 1 0 -3.449504 -9.330881 -2.416719 199 1 0 -8.614790 -8.175545 -4.184703 200 1 0 -8.531922 -8.615226 -2.481666 201 1 0 -9.115658 -7.006449 -2.952369 202 1 0 5.799550 -0.338105 -5.827059 203 1 0 7.665804 -2.280005 -2.489106 204 1 0 6.066566 -1.183747 -0.951582 205 1 0 4.160340 0.720060 -4.283960 206 1 0 10.769199 6.008614 2.563962 207 1 0 11.905655 4.998871 3.475868 208 1 0 11.772199 4.804623 1.730994 209 1 0 8.827943 -0.424999 2.941655 210 1 0 10.416469 -0.102162 2.219965 211 1 0 10.225863 -0.065771 3.971752 212 1 0 14.583388 -0.574901 -3.492936 213 1 0 16.403051 0.564309 -2.196598 214 1 0 15.882226 1.453861 0.069776 215 1 0 15.406777 0.876495 2.246502 216 1 0 14.716067 1.754391 4.472359 217 1 0 12.366393 2.575467 4.769612 218 1 0 6.560749 3.345005 0.630727 219 1 0 6.018005 2.143423 -1.465024 220 1 0 3.519967 1.134061 2.693426 221 1 0 2.942127 -0.033656 0.574324 222 1 0 -0.559539 -8.707196 2.612408 223 1 0 -0.866632 -6.513700 1.503832 224 1 0 -2.281221 -4.846140 5.188917 225 1 0 -2.027850 -7.062549 6.290262 226 1 0 -7.609852 -5.210983 -2.795015 227 1 0 -3.371823 -5.874748 -2.687811 228 1 0 7.290798 1.313902 3.067576 229 1 0 8.513406 5.421228 2.851910 230 1 0 9.284779 -0.095183 -4.493209 231 1 0 10.626627 -3.988322 -3.285262 232 1 0 4.547604 3.686348 3.371193 233 1 0 5.539828 2.327997 3.921289 234 1 0 8.224264 -1.335616 -5.930905 235 1 0 7.260616 -2.813830 -5.807157 236 1 0 -1.668800 7.114125 1.295933 237 1 0 -3.094788 7.773558 3.217462 238 1 0 -1.983717 3.002170 2.487820 239 1 0 -3.370687 3.680701 4.439638 240 1 0 -5.731279 5.370572 3.122569 241 1 0 -5.190276 7.785841 6.625155 242 1 0 -8.096790 6.072232 3.005650 243 1 0 -7.551985 8.539133 6.469066 244 1 0 -10.889418 7.155750 1.048756 245 1 0 -8.175119 9.583502 3.319058 246 1 0 -9.652605 12.024063 -1.015098 247 1 0 -8.809449 13.128008 -3.103908 248 1 0 -7.036002 11.983666 -4.428844 249 1 0 -6.594999 10.152419 -5.810485 250 1 0 -4.751323 8.942520 -6.971357 251 1 0 -3.083302 7.678523 -5.596069 252 1 0 -5.665742 6.597706 -2.174267 253 1 0 -5.053329 5.497795 -3.406427 254 1 0 -5.110749 4.976926 -1.711520 255 1 0 0.109845 7.621425 -1.666458 256 1 0 -3.032946 4.858990 -0.715354 257 1 0 -7.675563 12.077286 1.165076 258 1 0 -6.730539 11.077292 2.281212 259 1 0 -6.460460 10.969647 0.530940 260 1 0 -2.110375 -13.102117 -0.277612 261 1 0 -0.836259 -13.685125 0.813058 262 1 0 -2.449519 -14.423838 0.835163 263 1 0 -0.365345 -12.195955 2.582170 264 1 0 -3.432200 -9.726190 4.287712 265 1 0 -0.650796 -2.967710 0.770913 266 1 0 -1.720905 -2.584652 -1.440881 267 1 0 -4.006510 -5.338980 1.985798 268 1 0 -5.096308 -4.920458 -0.196313 269 1 0 -5.178793 -14.313045 2.168589 270 1 0 -6.897480 -15.192708 0.567826 271 1 0 -7.319714 -13.940754 -1.542217 272 1 0 -6.461972 -13.372741 -3.601369 273 1 0 -6.847279 -11.970024 -5.622307 274 1 0 -6.581649 -9.484729 -5.435955 275 1 0 -3.457483 -3.739248 -3.135764 276 1 0 -4.318976 -2.375611 -2.408564 277 1 0 -0.187116 -9.315510 5.864808 278 1 0 -1.932340 -9.608408 5.857911 279 1 0 -6.143075 -11.445940 3.251408 280 1 0 -5.617700 -9.768747 3.484956 281 1 0 -5.906609 -10.401345 1.852340 282 1 0 -1.327027 3.766586 0.036591 283 1 0 0.092968 4.171245 1.008748 284 1 0 -9.521895 8.858386 4.937400 285 1 0 -10.052410 7.217448 5.340686 --------------------------------------------------------------------- SCF Done: -7466.003469327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 23 Item Value Threshold Converged? Energy change -0.000004 0.000001 NO Maximum Force 0.000107 0.000100 NO RMS Force 0.000017 0.000030 YES Maximum Displacement 0.037794 0.001000 NO RMS Displacement 0.002974 0.000600 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.742577 7.916577 0.381583 2 6 0 -6.703546 7.035754 0.365761 3 6 0 -7.513456 6.086967 0.334332 4 6 0 -8.233398 4.997938 0.316625 5 6 0 -8.795057 3.881823 0.313843 6 6 0 -9.230192 2.650448 0.312880 7 6 0 -9.498160 1.430285 0.317187 8 6 0 -9.611695 0.129229 0.327905 9 6 0 -9.561038 -1.118885 0.342051 10 6 0 -9.341288 -2.406125 0.360786 11 6 0 -8.973302 -3.599688 0.379384 12 6 0 -8.429104 -4.786703 0.399140 13 6 0 -7.757063 -5.839525 0.407001 14 6 0 -6.900643 -6.825848 0.398699 15 6 0 -5.941952 -7.625319 0.367859 16 6 0 -4.839546 -8.321910 0.330736 17 6 0 -3.719131 -8.867475 0.287392 18 6 0 -2.491969 -9.302133 0.210716 19 6 0 -1.277628 -9.577612 0.126198 20 6 0 0.022447 -9.683256 0.060179 21 6 0 1.269101 -9.614894 0.014858 22 6 0 2.549994 -9.363292 -0.031007 23 6 0 3.731535 -8.960002 -0.072114 24 6 0 4.896591 -8.371111 -0.114594 25 6 0 5.923415 -7.660851 -0.152286 26 6 0 6.886723 -6.779554 -0.188170 27 6 0 7.684694 -5.819012 -0.218164 28 6 0 8.379333 -4.713178 -0.245437 29 6 0 8.896918 -3.576349 -0.265528 30 6 0 9.276922 -2.327138 -0.299896 31 6 0 9.472145 -1.095639 -0.357365 32 6 0 9.532461 0.205903 -0.414515 33 6 0 9.467269 1.450434 -0.446884 34 6 0 9.279820 2.740992 -0.473068 35 6 0 8.955339 3.946449 -0.484781 36 6 0 8.430327 5.142347 -0.464767 37 6 0 7.770072 6.201674 -0.419258 38 6 0 6.936490 7.204621 -0.351154 39 6 0 6.019000 8.049011 -0.277326 40 6 0 4.949511 8.793666 -0.193921 41 6 0 3.840211 9.361717 -0.108959 42 6 0 2.611865 9.794870 -0.014871 43 6 0 1.391041 10.044304 0.076943 44 6 0 0.091128 10.128770 0.167229 45 6 0 -1.151357 10.019218 0.234301 46 6 0 -2.422009 9.723939 0.287118 47 6 0 -3.582670 9.264823 0.324624 48 6 0 -4.726546 8.639325 0.363516 49 6 0 15.135666 0.928852 -0.513737 50 6 0 13.844194 0.761470 -0.004091 51 6 0 13.483533 1.265584 1.348624 52 6 0 14.419480 1.271511 2.387596 53 7 0 12.225394 1.699199 1.513327 54 6 0 11.852463 2.155263 2.715333 55 6 0 12.729671 2.202039 3.803065 56 6 0 14.030250 1.749744 3.631534 57 6 0 15.419882 0.443065 -1.782679 58 6 0 14.415047 -0.186308 -2.503669 59 6 0 13.147498 -0.304911 -1.926413 60 7 0 12.871111 0.155386 -0.700470 61 6 0 10.436780 2.601913 2.849236 62 6 0 12.024869 -0.945231 -2.670137 63 6 0 11.868115 -2.339774 -2.643172 64 6 0 10.793297 -2.914914 -3.309254 65 6 0 9.869402 -2.118158 -3.986612 66 6 0 10.019887 -0.734438 -4.008633 67 6 0 11.104515 -0.142166 -3.355990 68 6 0 9.418080 1.646145 2.961248 69 6 0 8.084886 2.058566 3.025011 70 6 0 7.776484 3.415705 2.987596 71 6 0 8.794514 4.364951 2.893174 72 6 0 10.124028 3.970585 2.816257 73 8 0 6.508979 3.929969 3.017398 74 8 0 8.845889 -2.802095 -4.584380 75 6 0 12.815053 -3.200758 -1.852322 76 6 0 11.273859 1.351769 -3.394194 77 6 0 11.204273 5.002950 2.635545 78 6 0 9.747171 0.179555 3.020285 79 8 0 4.049973 0.359936 -1.722819 80 6 0 7.806756 -2.065732 -5.221643 81 6 0 5.404678 3.034639 3.100525 82 6 0 6.855991 -1.388457 -4.260453 83 6 0 5.028653 -0.184412 -2.534956 84 6 0 6.918801 -1.620673 -2.888493 85 6 0 6.019131 -1.014660 -2.020425 86 6 0 4.944723 0.056906 -3.902333 87 6 0 5.864258 -0.540881 -4.756202 88 6 0 4.454639 0.979188 -0.553531 89 6 0 5.097874 2.308463 1.809788 90 6 0 3.747466 0.693576 0.609703 91 6 0 4.078569 1.355304 1.786338 92 6 0 5.786802 2.585858 0.631454 93 6 0 5.480181 1.918671 -0.548036 94 6 0 -5.825573 9.583453 -5.242358 95 6 0 -5.892259 9.538981 -3.846242 96 6 0 -6.961627 10.259704 -3.104868 97 6 0 -7.435430 11.495241 -3.555790 98 7 0 -7.421151 9.676708 -1.986976 99 6 0 -8.361898 10.308945 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SCF Done: -7466.003474643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 24 Item Value Threshold Converged? Energy change -0.000005 0.000001 NO Maximum Force 0.000130 0.000100 NO RMS Force 0.000022 0.000030 YES Maximum Displacement 0.040290 0.001000 NO RMS Displacement 0.003658 0.000600 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.752786 7.913838 0.393734 2 6 0 -6.715802 7.035272 0.378530 3 6 0 -7.527342 6.087855 0.346743 4 6 0 -8.248162 4.999413 0.327947 5 6 0 -8.809823 3.883295 0.323589 6 6 0 -9.244657 2.651792 0.320349 7 6 0 -9.511544 1.431376 0.322794 8 6 0 -9.623616 0.130150 0.331969 9 6 0 -9.570959 -1.117896 0.345187 10 6 0 -9.348909 -2.404779 0.363445 11 6 0 -8.978804 -3.597695 0.381408 12 6 0 -8.431910 -4.783517 0.400187 13 6 0 -7.758113 -5.835208 0.406826 14 6 0 -6.899811 -6.819924 0.397014 15 6 0 -5.939826 -7.617751 0.364272 16 6 0 -4.836751 -8.313244 0.325576 17 6 0 -3.715852 -8.857774 0.281705 18 6 0 -2.488746 -9.292466 0.204151 19 6 0 -1.274395 -9.567846 0.119330 20 6 0 0.025667 -9.674174 0.054126 21 6 0 1.272429 -9.606927 0.010073 22 6 0 2.553768 -9.357376 -0.034265 23 6 0 3.736079 -8.956216 -0.074184 24 6 0 4.902251 -8.369541 -0.116478 25 6 0 5.930335 -7.661099 -0.154292 26 6 0 6.894992 -6.781290 -0.190169 27 6 0 7.694574 -5.822069 -0.219744 28 6 0 8.390463 -4.717012 -0.246729 29 6 0 8.908751 -3.580489 -0.266595 30 6 0 9.289133 -2.331381 -0.301128 31 6 0 9.484581 -1.100000 -0.360205 32 6 0 9.545193 0.201476 -0.419005 33 6 0 9.479195 1.445957 -0.451260 34 6 0 9.288666 2.736079 -0.477223 35 6 0 8.961384 3.940763 -0.489365 36 6 0 8.434414 5.135812 -0.469826 37 6 0 7.771871 6.193703 -0.424197 38 6 0 6.935589 7.194357 -0.355166 39 6 0 6.015831 8.036172 -0.280366 40 6 0 4.944835 8.778568 -0.195965 41 6 0 3.834925 9.345241 -0.109671 42 6 0 2.606402 9.777541 -0.013797 43 6 0 1.385763 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4.358820 2.889123 72 6 0 10.134324 3.966174 2.810523 73 8 0 6.519593 3.920857 3.016585 74 8 0 8.856307 -2.807261 -4.587571 75 6 0 12.829159 -3.201453 -1.860042 76 6 0 11.281276 1.349269 -3.400382 77 6 0 11.212958 4.999920 2.627940 78 6 0 9.762765 0.174633 3.015614 79 8 0 4.059398 0.348650 -1.721389 80 6 0 7.815922 -2.071944 -5.224018 81 6 0 5.416548 3.023948 3.101055 82 6 0 6.865268 -1.395836 -4.261834 83 6 0 5.037885 -0.194610 -2.534549 84 6 0 6.929802 -1.628049 -2.890020 85 6 0 6.029942 -1.023477 -2.021044 86 6 0 4.951972 0.046403 -3.901906 87 6 0 5.871472 -0.550077 -4.756682 88 6 0 4.464768 0.968296 -0.552489 89 6 0 5.108983 2.297669 1.810501 90 6 0 3.758335 0.682541 0.611176 91 6 0 4.089843 1.344263 1.787679 92 6 0 5.797004 2.575260 0.631718 93 6 0 5.490029 1.908029 -0.547682 94 6 0 -5.809517 9.549224 -5.240275 95 6 0 -5.882360 9.511506 -3.844210 96 6 0 -6.953787 10.238061 -3.111467 97 6 0 -7.423051 11.472015 -3.571262 98 7 0 -7.420458 9.661692 -1.993073 99 6 0 -8.364451 10.298826 -1.289843 100 6 0 -8.888660 11.534033 -1.682904 101 6 0 -8.407760 12.124857 -2.842556 102 6 0 -4.782994 8.858258 -5.870042 103 6 0 -3.865809 8.160246 -5.097150 104 6 0 -4.011075 8.169394 -3.706176 105 7 0 -5.002364 8.832673 -3.097078 106 6 0 -8.836804 9.633725 -0.041823 107 6 0 -3.072703 7.427592 -2.820888 108 6 0 -1.749928 7.872995 -2.656858 109 6 0 -0.912520 7.203612 -1.772952 110 6 0 -1.377704 6.110897 -1.044499 111 6 0 -2.683397 5.657962 -1.216640 112 6 0 -3.534542 6.309317 -2.111213 113 6 0 -8.291467 10.010284 1.192377 114 6 0 -8.693804 9.351820 2.357459 115 6 0 -9.640845 8.334194 2.288140 116 6 0 -10.191147 7.971073 1.057526 117 6 0 -9.790861 8.606347 -0.111560 118 8 0 -10.089070 7.613404 3.361014 119 8 0 -0.470113 5.568099 -0.174078 120 6 0 -1.239460 9.094901 -3.375108 121 6 0 -4.930668 5.788842 -2.321141 122 6 0 -10.336082 8.159249 -1.439792 123 6 0 -7.255434 11.098434 1.276781 124 8 0 -4.065584 6.250515 5.099478 125 6 0 -0.896643 4.535790 0.705985 126 6 0 -9.494567 7.850546 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SCF Done: -7466.003481327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 25 Item Value Threshold Converged? Energy change -0.000007 0.000001 NO Maximum Force 0.000134 0.000100 NO RMS Force 0.000025 0.000030 YES Maximum Displacement 0.033130 0.001000 NO RMS Displacement 0.002965 0.000600 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.760347 7.911420 0.401754 2 6 0 -6.724994 7.034650 0.386348 3 6 0 -7.538028 6.088541 0.353737 4 6 0 -8.259430 5.000486 0.333570 5 6 0 -8.820937 3.884328 0.327539 6 6 0 -9.255247 2.652603 0.322260 7 6 0 -9.521141 1.431984 0.323062 8 6 0 -9.632178 0.130610 0.330922 9 6 0 -9.578150 -1.117366 0.343558 10 6 0 -9.354593 -2.404038 0.361880 11 6 0 -8.983065 -3.596482 0.380016 12 6 0 -8.434039 -4.781360 0.398910 13 6 0 -7.758823 -5.832107 0.405460 14 6 0 -6.899098 -6.815627 0.395316 15 6 0 -5.938071 -7.612133 0.361710 16 6 0 -4.834477 -8.306800 0.322203 17 6 0 -3.713267 -8.850623 0.278106 18 6 0 -2.486343 -9.285799 0.200107 19 6 0 -1.272032 -9.561201 0.115116 20 6 0 0.028036 -9.668057 0.050361 21 6 0 1.274831 -9.601440 0.007027 22 6 0 2.556481 -9.353154 -0.036391 23 6 0 3.739198 -8.953225 -0.075676 24 6 0 4.906118 -8.367968 -0.118047 25 6 0 5.935066 -7.660841 -0.156084 26 6 0 6.900707 -6.782065 -0.191986 27 6 0 7.701515 -5.823888 -0.221175 28 6 0 8.398442 -4.719440 -0.247868 29 6 0 8.917074 -3.583095 -0.267756 30 6 0 9.297728 -2.334061 -0.302681 31 6 0 9.493691 -1.102837 -0.362949 32 6 0 9.555060 0.198558 -0.422990 33 6 0 9.488824 1.443030 -0.455324 34 6 0 9.295695 2.732763 -0.481329 35 6 0 8.966258 3.936841 -0.493838 36 6 0 8.438008 5.131310 -0.474338 37 6 0 7.773926 6.188215 -0.428255 38 6 0 6.935527 7.187069 -0.358225 39 6 0 6.013818 8.026637 -0.282393 40 6 0 4.941550 8.767114 -0.196818 41 6 0 3.831086 9.332443 -0.109148 42 6 0 2.602351 9.763893 -0.011676 43 6 0 1.381903 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4.354416 2.884238 72 6 0 10.140245 3.962812 2.805528 73 8 0 6.525589 3.914560 3.013434 74 8 0 8.865039 -2.813344 -4.588937 75 6 0 12.839346 -3.203598 -1.862655 76 6 0 11.288166 1.345284 -3.405003 77 6 0 11.217866 4.997479 2.621768 78 6 0 9.771840 0.171007 3.011874 79 8 0 4.067086 0.344062 -1.726511 80 6 0 7.824665 -2.078941 -5.226424 81 6 0 5.423402 3.016664 3.097755 82 6 0 6.873110 -1.402920 -4.265001 83 6 0 5.045651 -0.200127 -2.538956 84 6 0 6.937546 -1.633885 -2.893013 85 6 0 6.037646 -1.028554 -2.024599 86 6 0 4.960059 0.039987 -3.906499 87 6 0 5.879630 -0.557260 -4.760676 88 6 0 4.472392 0.962816 -0.557037 89 6 0 5.116105 2.290922 1.806761 90 6 0 3.765750 0.676516 0.606318 91 6 0 4.096878 1.337600 1.783310 92 6 0 5.804191 2.569218 0.628257 93 6 0 5.497523 1.902694 -0.551643 94 6 0 -5.797210 9.534052 -5.235482 95 6 0 -5.874401 9.498828 -3.839593 96 6 0 -6.947549 10.228114 -3.111739 97 6 0 -7.413840 11.461574 -3.575766 98 7 0 -7.419172 9.654496 -1.994099 99 6 0 -8.365926 10.293407 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2.551179 207 1 0 11.933730 4.989057 3.451167 208 1 0 11.788784 4.801621 1.706602 209 1 0 8.869940 -0.440997 2.929022 210 1 0 10.457415 -0.112302 2.207733 211 1 0 10.266002 -0.077544 3.959650 212 1 0 14.610344 -0.576905 -3.516620 213 1 0 16.429951 0.568193 -2.224720 214 1 0 15.911239 1.459105 0.041619 215 1 0 15.441996 0.882404 2.219078 216 1 0 14.754939 1.759203 4.445875 217 1 0 12.402547 2.573394 4.749036 218 1 0 6.586882 3.318851 0.629637 219 1 0 6.043311 2.118164 -1.465654 220 1 0 3.550100 1.105333 2.695364 221 1 0 2.970601 -0.061567 0.576681 222 1 0 -0.542304 -8.678249 2.592496 223 1 0 -0.850954 -6.482412 1.485776 224 1 0 -2.268578 -4.820286 5.171518 225 1 0 -2.013137 -7.037667 6.271019 226 1 0 -7.621534 -5.189903 -2.795419 227 1 0 -3.382608 -5.849649 -2.695925 228 1 0 7.327104 1.292794 3.062049 229 1 0 8.534553 5.404209 2.840653 230 1 0 9.304772 -0.108252 -4.502920 231 1 0 10.660086 -3.997184 -3.296421 232 1 0 4.576689 3.655983 3.373727 233 1 0 5.575755 2.300350 3.920279 234 1 0 8.245461 -1.351099 -5.937546 235 1 0 7.286433 -2.832375 -5.813605 236 1 0 -1.636767 7.103332 1.369773 237 1 0 -3.056921 7.855269 3.262228 238 1 0 -2.160187 3.027569 2.613409 239 1 0 -3.541533 3.797870 4.535293 240 1 0 -5.769042 5.474233 3.165429 241 1 0 -5.300934 7.925259 6.654371 242 1 0 -8.143139 6.135890 3.021035 243 1 0 -7.672535 8.637449 6.470322 244 1 0 -10.929899 7.165045 1.021583 245 1 0 -8.250399 9.628149 3.294787 246 1 0 -9.658061 12.005122 -1.094883 247 1 0 -8.777973 13.080343 -3.183696 248 1 0 -6.987760 11.913855 -4.465907 249 1 0 -6.544180 10.063880 -5.818484 250 1 0 -4.692165 8.832618 -6.944561 251 1 0 -3.047047 7.576098 -5.535951 252 1 0 -5.682207 6.558752 -2.119178 253 1 0 -5.074532 5.447563 -3.342953 254 1 0 -5.149159 4.932664 -1.647354 255 1 0 0.104351 7.512848 -1.586177 256 1 0 -3.083475 4.805139 -0.625337 257 1 0 -7.714017 12.086142 1.093717 258 1 0 -6.798907 11.115604 2.259647 259 1 0 -6.484774 10.961252 0.520179 260 1 0 -2.104202 -13.075960 -0.297063 261 1 0 -0.828705 -13.657700 0.792179 262 1 0 -2.441471 -14.397484 0.817025 263 1 0 -0.354874 -12.170307 2.560794 264 1 0 -3.417471 -9.697291 4.269146 265 1 0 -0.655778 -2.925857 0.753482 266 1 0 -1.736788 -2.543923 -1.452535 267 1 0 -3.989886 -5.324764 1.974614 268 1 0 -5.090336 -4.908145 -0.202384 269 1 0 -5.159808 -14.290899 2.152772 270 1 0 -6.881518 -15.174079 0.557052 271 1 0 -7.315293 -13.920302 -1.550241 272 1 0 -6.464096 -13.349795 -3.611555 273 1 0 -6.854924 -11.948166 -5.631633 274 1 0 -6.593936 -9.462192 -5.446152 275 1 0 -3.473455 -3.714591 -3.144489 276 1 0 -4.333452 -2.351505 -2.413660 277 1 0 -0.170963 -9.290182 5.843145 278 1 0 -1.916779 -9.581693 5.837245 279 1 0 -6.129566 -11.422176 3.238367 280 1 0 -5.607574 -9.744015 3.473760 281 1 0 -5.898575 -10.374838 1.840823 282 1 0 -1.412323 3.706411 0.182751 283 1 0 0.009115 4.110330 1.152945 284 1 0 -9.624169 8.921920 4.906977 285 1 0 -10.143896 7.280336 5.322665 --------------------------------------------------------------------- SCF Done: -7466.003488304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 26 Item Value Threshold Converged? Energy change -0.000007 0.000001 NO Maximum Force 0.000115 0.000100 NO RMS Force 0.000023 0.000030 YES Maximum Displacement 0.019467 0.001000 NO RMS Displacement 0.001747 0.000600 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.765560 7.910520 0.406429 2 6 0 -6.731601 7.035241 0.390371 3 6 0 -7.546152 6.090484 0.356873 4 6 0 -8.267857 5.002620 0.335636 5 6 0 -8.829085 3.886394 0.328489 6 6 0 -9.262434 2.654296 0.322037 7 6 0 -9.527158 1.433465 0.321861 8 6 0 -9.637173 0.131963 0.328818 9 6 0 -9.582038 -1.115931 0.340916 10 6 0 -9.357385 -2.402451 0.359123 11 6 0 -8.984798 -3.594504 0.377455 12 6 0 -8.434201 -4.778665 0.396778 13 6 0 -7.757932 -5.828669 0.403644 14 6 0 -6.897511 -6.811596 0.393691 15 6 0 -5.936018 -7.607457 0.359823 16 6 0 -4.832341 -8.301963 0.319905 17 6 0 -3.711214 -8.845825 0.275542 18 6 0 -2.484713 -9.282127 0.197062 19 6 0 -1.270601 -9.557959 0.111501 20 6 0 0.029446 -9.665395 0.046195 21 6 0 1.276198 -9.599041 0.002278 22 6 0 2.557974 -9.351155 -0.041776 23 6 0 3.740710 -8.951479 -0.081516 24 6 0 4.907974 -8.366775 -0.124247 25 6 0 5.937418 -7.660460 -0.162327 26 6 0 6.903779 -6.782360 -0.197917 27 6 0 7.705480 -5.824966 -0.226505 28 6 0 8.403375 -4.721043 -0.252549 29 6 0 8.922323 -3.584866 -0.271882 30 6 0 9.303378 -2.335910 -0.306332 31 6 0 9.500098 -1.104809 -0.366454 32 6 0 9.562393 0.196545 -0.426376 33 6 0 9.496494 1.441080 -0.458101 34 6 0 9.301881 2.730590 -0.483516 35 6 0 8.971180 3.934319 -0.495704 36 6 0 8.441827 5.128270 -0.475677 37 6 0 7.776616 6.184438 -0.428929 38 6 0 6.936732 7.182019 -0.357990 39 6 0 6.013552 8.019859 -0.281170 40 6 0 4.940316 8.758848 -0.194465 41 6 0 3.829327 9.322888 -0.105794 42 6 0 2.600333 9.753540 -0.007508 43 6 0 1.380030 10.003696 0.088362 44 6 0 0.080520 10.091840 0.182269 45 6 0 -1.162198 9.986813 0.251878 46 6 0 -2.434150 9.697299 0.306637 47 6 0 -3.597277 9.244769 0.345326 48 6 0 -4.745770 8.627869 0.386426 49 6 0 15.159918 0.927043 -0.529037 50 6 0 13.868768 0.758732 -0.018862 51 6 0 13.508194 1.263034 1.334107 52 6 0 14.445254 1.273351 2.372077 53 7 0 12.249222 1.692844 1.499910 54 6 0 11.876226 2.149730 2.701443 55 6 0 12.754579 2.202016 3.787940 56 6 0 14.056564 1.753109 3.615530 57 6 0 15.444551 0.440525 -1.797670 58 6 0 14.440112 -0.190737 -2.518056 59 6 0 13.172814 -0.309356 -1.940247 60 7 0 12.896420 0.151764 -0.714923 61 6 0 10.459229 2.592337 2.836930 62 6 0 12.050169 -0.952267 -2.682296 63 6 0 11.895981 -2.347134 -2.652746 64 6 0 10.820966 -2.925429 -3.315814 65 6 0 9.894954 -2.131633 -3.993532 66 6 0 10.042918 -0.747647 -4.018104 67 6 0 11.127226 -0.152174 -3.368029 68 6 0 9.442904 1.634104 2.950161 69 6 0 8.108873 2.043521 3.015269 70 6 0 7.797172 3.399940 2.977597 71 6 0 8.812513 4.351468 2.880359 72 6 0 10.142976 3.960192 2.802778 73 8 0 6.528126 3.910909 3.009284 74 8 0 8.871843 -2.818283 -4.589190 75 6 0 12.846225 -3.205177 -1.862336 76 6 0 11.293621 1.342043 -3.408315 77 6 0 11.220271 4.995288 2.619029 78 6 0 9.775379 0.168303 3.009132 79 8 0 4.072498 0.345618 -1.736065 80 6 0 7.832208 -2.084626 -5.228648 81 6 0 5.426264 3.012756 3.092028 82 6 0 6.880223 -1.406529 -4.269079 83 6 0 5.051479 -0.200570 -2.546575 84 6 0 6.942228 -1.636675 -2.896807 85 6 0 6.041837 -1.029796 -2.030105 86 6 0 4.968029 0.038410 -3.914389 87 6 0 5.888286 -0.560364 -4.766830 88 6 0 4.476924 0.962827 -0.565418 89 6 0 5.119689 2.288339 1.800033 90 6 0 3.769895 0.675243 0.597274 91 6 0 4.100444 1.335063 1.775195 92 6 0 5.808689 2.567484 0.622336 93 6 0 5.502433 1.902353 -0.558457 94 6 0 -5.788041 9.528228 -5.231347 95 6 0 -5.868021 9.494025 -3.835665 96 6 0 -6.941943 10.225193 -3.110395 97 6 0 -7.406432 11.458469 -3.576698 98 7 0 -7.416313 9.653058 -1.993313 99 6 0 -8.364698 10.292843 -1.298754 100 6 0 -8.885843 11.526900 -1.699390 101 6 0 -8.395786 12.114335 -2.857070 102 6 0 -4.761266 8.831432 -5.854278 103 6 0 -3.851204 8.130989 -5.075029 104 6 0 -4.003498 8.144380 -3.684893 105 7 0 -4.994755 8.813560 -3.082395 106 6 0 -8.846392 9.632372 -0.051704 107 6 0 -3.073414 7.398685 -2.793689 108 6 0 -1.747969 7.834670 -2.626501 109 6 0 -0.918283 7.161194 -1.738255 110 6 0 -1.394046 6.074204 -1.008268 111 6 0 -2.702722 5.630897 -1.183074 112 6 0 -3.545848 6.285804 -2.082541 113 6 0 -8.310870 10.013709 1.185314 114 6 0 -8.722795 9.360680 2.349995 115 6 0 -9.668347 8.341838 2.277270 116 6 0 -10.208585 7.973588 1.043820 117 6 0 -9.800209 8.605026 -0.124579 118 8 0 -10.123361 7.624095 3.349433 119 8 0 -0.493052 5.525138 -0.134592 120 6 0 -1.225664 9.050807 -3.346357 121 6 0 -4.944602 5.773997 -2.297102 122 6 0 -10.336785 8.154152 -1.455171 123 6 0 -7.274345 11.101203 1.272671 124 8 0 -4.095763 6.320982 5.115588 125 6 0 -0.934657 4.508575 0.756170 126 6 0 -9.538609 7.866414 4.629032 127 6 0 -1.820018 5.012068 1.875235 128 6 0 -3.384434 5.878397 4.006536 129 6 0 -2.062688 6.371385 2.064729 130 6 0 -2.853746 6.807168 3.121809 131 6 0 -3.151088 4.519136 3.840164 132 6 0 -2.376326 4.092925 2.766771 133 6 0 -5.415509 6.673452 4.933328 134 6 0 -8.093824 7.435745 4.732253 135 6 0 -5.957383 7.553816 5.868329 136 6 0 -7.286552 7.937084 5.755060 137 6 0 -7.539662 6.541465 3.822038 138 6 0 -6.203276 6.166414 3.903543 139 6 0 -6.391749 -12.267872 -3.551121 140 6 0 -6.042442 -11.635367 -2.353627 141 6 0 -5.818961 -12.418258 -1.107864 142 6 0 -6.553417 -13.579716 -0.849385 143 7 0 -4.900303 -11.944663 -0.252522 144 6 0 -4.682253 -12.608255 0.888734 145 6 0 -5.367831 -13.781227 1.218160 146 6 0 -6.317977 -14.269147 0.332233 147 6 0 -6.598743 -11.486822 -4.680352 148 6 0 -6.451560 -10.109987 -4.584714 149 6 0 -6.088513 -9.557207 -3.353042 150 7 0 -5.891070 -10.307224 -2.262069 151 6 0 -3.671409 -12.030298 1.821021 152 6 0 -5.886779 -8.090003 -3.192033 153 6 0 -6.993533 -7.229827 -3.107846 154 6 0 -6.784310 -5.873760 -2.890857 155 6 0 -5.492312 -5.369948 -2.743337 156 6 0 -4.393112 -6.219668 -2.838151 157 6 0 -4.585698 -7.583770 -3.067224 158 6 0 -4.061375 -11.051520 2.744118 159 6 0 -3.107670 -10.476740 3.588766 160 6 0 -1.781538 -10.894408 3.522100 161 6 0 -1.398213 -11.872795 2.603691 162 6 0 -2.331453 -12.440874 1.745605 163 8 0 -0.770101 -10.407652 4.305231 164 8 0 -5.421003 -4.027897 -2.485401 165 6 0 -8.398099 -7.766443 -3.189065 166 6 0 -3.397234 -8.498981 -3.174364 167 6 0 -1.897242 -13.444625 0.712521 168 6 0 -5.497582 -10.613140 2.830932 169 8 0 -1.656587 -4.257730 2.717415 170 6 0 -4.141843 -3.425180 -2.321909 171 6 0 -1.051167 -9.330055 5.194288 172 6 0 -3.488866 -3.704982 -0.986083 173 6 0 -2.257853 -4.138113 1.476198 174 6 0 -4.110680 -4.480454 -0.010397 175 6 0 -3.498249 -4.710325 1.215734 176 6 0 -1.622203 -3.354849 0.518663 177 6 0 -2.239314 -3.147790 -0.709294 178 6 0 -1.567678 -5.523119 3.268556 179 6 0 -1.255889 -8.003393 4.498731 180 6 0 -1.894052 -5.669155 4.612688 181 6 0 -1.744057 -6.911889 5.217653 182 6 0 -0.927918 -7.833256 3.155630 183 6 0 -1.092367 -6.603469 2.531682 184 1 0 -1.921456 9.891935 -3.255780 185 1 0 -0.260800 9.356665 -2.933730 186 1 0 -1.087652 8.861343 -4.416949 187 1 0 -11.138332 7.422297 -1.328766 188 1 0 -10.724602 8.997574 -2.037336 189 1 0 -9.539124 7.695956 -2.051718 190 1 0 10.418582 1.824707 -3.851062 191 1 0 11.441772 1.750254 -2.403328 192 1 0 12.173923 1.621239 -4.000589 193 1 0 12.567111 -4.259738 -1.924852 194 1 0 13.877074 -3.100384 -2.218907 195 1 0 12.842250 -2.908208 -0.806944 196 1 0 -3.358042 -8.974305 -4.162088 197 1 0 -2.463118 -7.953009 -3.019409 198 1 0 -3.455344 -9.304078 -2.435312 199 1 0 -8.625568 -8.159206 -4.186591 200 1 0 -8.540050 -8.590988 -2.481383 201 1 0 -9.126723 -6.985172 -2.958716 202 1 0 5.827018 -0.365993 -5.836036 203 1 0 7.699606 -2.301657 -2.498112 204 1 0 6.099484 -1.206660 -0.959920 205 1 0 4.187725 0.691198 -4.292470 206 1 0 10.790066 5.996942 2.544133 207 1 0 11.933771 4.990184 3.450510 208 1 0 11.793819 4.796725 1.706107 209 1 0 8.873795 -0.443929 2.924474 210 1 0 10.462342 -0.114692 2.206059 211 1 0 10.267962 -0.080430 3.957684 212 1 0 14.616443 -0.578466 -3.517378 213 1 0 16.435836 0.565996 -2.224301 214 1 0 15.916148 1.456985 0.041527 215 1 0 15.446616 0.883280 2.218999 216 1 0 14.758601 1.761489 4.444663 217 1 0 12.405430 2.574454 4.746736 218 1 0 6.591802 3.316691 0.624530 219 1 0 6.048942 2.118151 -1.471954 220 1 0 3.553324 1.101585 2.686721 221 1 0 2.974790 -0.062854 0.566313 222 1 0 -0.536553 -8.671431 2.590252 223 1 0 -0.844154 -6.476391 1.481826 224 1 0 -2.265255 -4.811926 5.165228 225 1 0 -2.011261 -7.028557 6.266321 226 1 0 -7.622566 -5.189564 -2.796780 227 1 0 -3.383391 -5.848725 -2.699286 228 1 0 7.330657 1.289428 3.058504 229 1 0 8.536894 5.401163 2.835503 230 1 0 9.311197 -0.113005 -4.505722 231 1 0 10.667631 -4.000632 -3.295940 232 1 0 4.579051 3.651392 3.368113 233 1 0 5.577979 2.295457 3.913821 234 1 0 8.253619 -1.358042 -5.940686 235 1 0 7.294122 -2.838872 -5.814926 236 1 0 -1.632636 7.098182 1.383724 237 1 0 -3.051544 7.864496 3.271625 238 1 0 -2.195829 3.028410 2.629604 239 1 0 -3.576333 3.812855 4.546485 240 1 0 -5.779337 5.488195 3.169919 241 1 0 -5.323322 7.939995 6.660018 242 1 0 -8.154463 6.143452 3.021958 243 1 0 -7.696391 8.646075 6.472077 244 1 0 -10.936015 7.167227 1.014546 245 1 0 -8.264450 9.633772 3.293641 246 1 0 -9.657238 12.005164 -1.102665 247 1 0 -8.770977 13.078093 -3.189972 248 1 0 -6.977776 11.909551 -4.466212 249 1 0 -6.532379 10.059745 -5.816158 250 1 0 -4.681616 8.822610 -6.937802 251 1 0 -3.042221 7.563080 -5.525011 252 1 0 -5.686458 6.555659 -2.111936 253 1 0 -5.079216 5.442592 -3.334219 254 1 0 -5.158595 4.928086 -1.638727 255 1 0 0.102486 7.493229 -1.571255 256 1 0 -3.095358 4.796737 -0.611995 257 1 0 -7.716678 12.087066 1.084624 258 1 0 -6.812162 11.121632 2.263024 259 1 0 -6.485297 10.956722 0.526816 260 1 0 -2.100427 -13.066991 -0.296558 261 1 0 -0.827843 -13.653656 0.793618 262 1 0 -2.442537 -14.389591 0.814695 263 1 0 -0.352468 -12.163663 2.560395 264 1 0 -3.414278 -9.688617 4.267675 265 1 0 -0.654256 -2.919331 0.745443 266 1 0 -1.737578 -2.539765 -1.459810 267 1 0 -3.985033 -5.320385 1.971209 268 1 0 -5.087930 -4.906484 -0.205141 269 1 0 -5.156660 -14.284125 2.157611 270 1 0 -6.880289 -15.169205 0.564825 271 1 0 -7.316675 -13.917625 -1.543254 272 1 0 -6.467713 -13.349300 -3.606413 273 1 0 -6.858510 -11.950204 -5.628102 274 1 0 -6.594461 -9.464005 -5.446170 275 1 0 -3.474998 -3.714068 -3.149481 276 1 0 -4.334431 -2.350407 -2.419013 277 1 0 -0.167095 -9.281244 5.840946 278 1 0 -1.912774 -9.572075 5.835578 279 1 0 -6.126461 -11.413560 3.240085 280 1 0 -5.603879 -9.735205 3.473331 281 1 0 -5.896303 -10.367533 1.841196 282 1 0 -1.430621 3.694974 0.204503 283 1 0 -0.008928 4.096570 1.175052 284 1 0 -9.643907 8.927811 4.903234 285 1 0 -10.163459 7.285804 5.317809 --------------------------------------------------------------------- SCF Done: -7466.003495518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 27 Item Value Threshold Converged? Energy change -0.000007 0.000001 NO Maximum Force 0.000128 0.000100 NO RMS Force 0.000020 0.000030 YES Maximum Displacement 0.008844 0.001000 NO RMS Displacement 0.001101 0.000600 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.767146 7.910215 0.407047 2 6 0 -6.733843 7.035635 0.390078 3 6 0 -7.549280 6.091701 0.355805 4 6 0 -8.271129 5.003905 0.333862 5 6 0 -8.832236 3.887645 0.326162 6 6 0 -9.264822 2.655278 0.319413 7 6 0 -9.528817 1.434330 0.319010 8 6 0 -9.638280 0.132786 0.325714 9 6 0 -9.582722 -1.115058 0.337701 10 6 0 -9.357720 -2.401511 0.356044 11 6 0 -8.984748 -3.593426 0.374816 12 6 0 -8.433605 -4.777335 0.394865 13 6 0 -7.756801 -5.826985 0.402420 14 6 0 -6.896333 -6.809892 0.393142 15 6 0 -5.934850 -7.605771 0.359648 16 6 0 -4.831234 -8.300390 0.319856 17 6 0 -3.710261 -8.844520 0.275446 18 6 0 -2.484042 -9.281652 0.196843 19 6 0 -1.270079 -9.557894 0.110942 20 6 0 0.029930 -9.665700 0.044987 21 6 0 1.276614 -9.599291 0.000272 22 6 0 2.558344 -9.351078 -0.044670 23 6 0 3.740857 -8.950920 -0.085096 24 6 0 4.908043 -8.365993 -0.128192 25 6 0 5.937548 -7.659837 -0.166327 26 6 0 6.904148 -6.781925 -0.201739 27 6 0 7.706101 -5.824776 -0.230016 28 6 0 8.404451 -4.721090 -0.255706 29 6 0 8.923514 -3.584991 -0.274846 30 6 0 9.304805 -2.336100 -0.309073 31 6 0 9.501979 -1.105054 -0.368742 32 6 0 9.564593 0.196285 -0.428180 33 6 0 9.499069 1.440876 -0.459569 34 6 0 9.304367 2.730372 -0.484728 35 6 0 8.973506 3.934070 -0.496572 36 6 0 8.443486 5.127702 -0.475700 37 6 0 7.777854 6.183570 -0.428130 38 6 0 6.937646 7.180838 -0.356445 39 6 0 6.014044 8.018146 -0.278860 40 6 0 4.940510 8.756599 -0.191251 41 6 0 3.829228 9.319892 -0.101911 42 6 0 2.600066 9.750032 -0.003301 43 6 0 1.379791 10.000132 0.092609 44 6 0 0.080257 10.088504 0.186380 45 6 0 -1.162500 9.984080 0.255708 46 6 0 -2.434656 9.695192 0.309947 47 6 0 -3.597894 9.242994 0.347864 48 6 0 -4.746810 8.626768 0.387974 49 6 0 15.160601 0.925085 -0.526850 50 6 0 13.869226 0.756930 -0.017209 51 6 0 13.508170 1.261834 1.335496 52 6 0 14.444862 1.273272 2.373790 53 7 0 12.248968 1.691171 1.500527 54 6 0 11.875265 2.148706 2.701660 55 6 0 12.753139 2.201999 3.788398 56 6 0 14.055465 1.753657 3.616710 57 6 0 15.445672 0.438858 -1.795439 58 6 0 14.441337 -0.191946 -2.516422 59 6 0 13.174021 -0.310913 -1.938910 60 7 0 12.897067 0.149917 -0.713518 61 6 0 10.458212 2.591313 2.836246 62 6 0 12.051877 -0.954297 -2.681404 63 6 0 11.897961 -2.349185 -2.650922 64 6 0 10.823353 -2.928076 -3.314176 65 6 0 9.897522 -2.134964 -3.992906 66 6 0 10.045483 -0.751021 -4.018705 67 6 0 11.129370 -0.154902 -3.368507 68 6 0 9.441618 1.633334 2.948741 69 6 0 8.107627 2.043154 3.012906 70 6 0 7.796110 3.399549 2.974724 71 6 0 8.811812 4.350777 2.877772 72 6 0 10.142250 3.959245 2.801598 73 8 0 6.527238 3.910611 3.005349 74 8 0 8.874667 -2.822116 -4.588283 75 6 0 12.847805 -3.206556 -1.859365 76 6 0 11.295757 1.339330 -3.410052 77 6 0 11.219809 4.994217 2.618503 78 6 0 9.773603 0.167504 3.007987 79 8 0 4.074750 0.350169 -1.744999 80 6 0 7.835848 -2.089123 -5.229753 81 6 0 5.425213 3.012829 3.086379 82 6 0 6.883408 -1.408788 -4.272262 83 6 0 5.053969 -0.198385 -2.553478 84 6 0 6.942977 -1.637741 -2.899605 85 6 0 6.042303 -1.028840 -2.034775 86 6 0 4.973126 0.039622 -3.921553 87 6 0 5.893660 -0.561430 -4.772165 88 6 0 4.478358 0.965600 -0.573147 89 6 0 5.119957 2.289059 1.793720 90 6 0 3.770439 0.677324 0.588759 91 6 0 4.100510 1.336109 1.767442 92 6 0 5.809623 2.569302 0.616709 93 6 0 5.503936 1.905122 -0.564739 94 6 0 -5.783633 9.535887 -5.227704 95 6 0 -5.864672 9.499785 -3.832196 96 6 0 -6.939013 10.230232 -3.106645 97 6 0 -7.403539 11.463927 -3.571915 98 7 0 -7.413733 9.656800 -1.990449 99 6 0 -8.362851 10.295514 -1.295927 100 6 0 -8.884121 11.529825 -1.695508 101 6 0 -8.393447 12.118763 -2.852212 102 6 0 -4.757844 8.837872 -5.850906 103 6 0 -3.849487 8.134902 -5.072025 104 6 0 -4.002448 8.147114 -3.682008 105 7 0 -4.992894 8.817149 -3.078993 106 6 0 -8.846054 9.633765 -0.050197 107 6 0 -3.073785 7.399064 -2.791309 108 6 0 -1.747968 7.833411 -2.623039 109 6 0 -0.919501 7.157869 -1.735224 110 6 0 -1.396927 6.070698 -1.006644 111 6 0 -2.706058 5.629223 -1.182364 112 6 0 -3.547929 6.286078 -2.081569 113 6 0 -8.312287 10.013776 1.188019 114 6 0 -8.726141 9.359935 2.351616 115 6 0 -9.671701 8.341289 2.276509 116 6 0 -10.209884 7.974162 1.041893 117 6 0 -9.799815 8.606557 -0.125346 118 8 0 -10.128502 7.622611 3.347172 119 8 0 -0.497122 5.519316 -0.133379 120 6 0 -1.224038 9.050100 -3.340713 121 6 0 -4.947154 5.776045 -2.297264 122 6 0 -10.333650 8.156088 -1.457169 123 6 0 -7.274891 11.100228 1.277576 124 8 0 -4.100824 6.324174 5.113989 125 6 0 -0.941102 4.503791 0.757197 126 6 0 -9.545404 7.863112 4.627788 127 6 0 -1.826263 5.009146 1.875510 128 6 0 -3.389882 5.879089 4.005781 129 6 0 -2.062938 6.369133 2.066815 130 6 0 -2.853570 6.806837 3.123423 131 6 0 -3.162339 4.519044 3.837674 132 6 0 -2.387924 4.091014 2.764796 133 6 0 -5.421393 6.673250 4.932441 134 6 0 -8.100669 7.432695 4.731862 135 6 0 -5.964530 7.552134 5.868266 136 6 0 -7.293989 7.934044 5.755197 137 6 0 -7.545381 6.539595 3.821298 138 6 0 -6.208547 6.165955 3.902350 139 6 0 -6.392963 -12.269648 -3.547010 140 6 0 -6.042671 -11.636425 -2.350165 141 6 0 -5.818946 -12.418412 -1.103847 142 6 0 -6.553930 -13.579170 -0.843862 143 7 0 -4.899627 -11.944411 -0.249438 144 6 0 -4.681701 -12.606881 0.892516 145 6 0 -5.367998 -13.778926 1.223641 146 6 0 -6.318654 -14.267325 0.338484 147 6 0 -6.599813 -11.489538 -4.676798 148 6 0 -6.451143 -10.112706 -4.582496 149 6 0 -6.087920 -9.559185 -3.351299 150 7 0 -5.890700 -10.308296 -2.259568 151 6 0 -3.670486 -12.028620 1.824128 152 6 0 -5.885945 -8.091828 -3.191605 153 6 0 -6.992676 -7.231634 -3.107791 154 6 0 -6.783309 -5.875450 -2.891367 155 6 0 -5.491289 -5.371547 -2.744639 156 6 0 -4.392109 -6.221293 -2.839415 157 6 0 -4.584866 -7.585549 -3.067385 158 6 0 -4.060313 -11.048937 2.746412 159 6 0 -3.106530 -10.473958 3.590910 160 6 0 -1.780393 -10.891716 3.524512 161 6 0 -1.397231 -11.870399 2.606435 162 6 0 -2.330482 -12.438901 1.748684 163 8 0 -0.769121 -10.404798 4.307569 164 8 0 -5.419720 -4.029356 -2.487545 165 6 0 -8.397365 -7.767958 -3.188829 166 6 0 -3.396422 -8.500987 -3.173952 167 6 0 -1.896333 -13.442281 0.715214 168 6 0 -5.496335 -10.609714 2.832799 169 8 0 -1.654101 -4.255916 2.714594 170 6 0 -4.140600 -3.426653 -2.324691 171 6 0 -1.049856 -9.326339 5.195381 172 6 0 -3.487286 -3.705690 -0.988828 173 6 0 -2.255431 -4.137176 1.473315 174 6 0 -4.108685 -4.480678 -0.012544 175 6 0 -3.495766 -4.709749 1.213506 176 6 0 -1.620032 -3.354629 0.515047 177 6 0 -2.237568 -3.148464 -0.712835 178 6 0 -1.565425 -5.520915 3.266640 179 6 0 -1.254556 -8.000370 4.498788 180 6 0 -1.892997 -5.666203 4.610509 181 6 0 -1.743622 -6.908533 5.216524 182 6 0 -0.925027 -7.830928 3.155955 183 6 0 -1.089101 -6.601629 2.530929 184 1 0 -1.918398 9.892150 -3.247258 185 1 0 -0.258270 9.353445 -2.928411 186 1 0 -1.087727 8.863030 -4.411933 187 1 0 -11.135370 7.424049 -1.333063 188 1 0 -10.720393 8.999757 -2.039718 189 1 0 -9.534448 7.698441 -2.052077 190 1 0 10.420502 1.821363 -3.853080 191 1 0 11.443870 1.748442 -2.405433 192 1 0 12.175850 1.617788 -4.002945 193 1 0 12.568260 -4.261086 -1.920254 194 1 0 13.878648 -3.102588 -2.216249 195 1 0 12.844151 -2.908049 -0.804411 196 1 0 -3.357295 -8.976734 -4.161458 197 1 0 -2.462375 -7.954810 -3.019342 198 1 0 -3.454822 -9.305423 -2.434230 199 1 0 -8.625291 -8.159503 -4.186735 200 1 0 -8.539140 -8.593243 -2.481992 201 1 0 -9.125696 -6.986755 -2.957340 202 1 0 5.834761 -0.367085 -5.841511 203 1 0 7.699081 -2.303311 -2.499381 204 1 0 6.097937 -1.204905 -0.964361 205 1 0 4.194228 0.693153 -4.301262 206 1 0 10.789401 5.995369 2.538282 207 1 0 11.930192 4.992795 3.452685 208 1 0 11.796731 4.792344 1.708449 209 1 0 8.872011 -0.444504 2.921844 210 1 0 10.461653 -0.115630 2.205884 211 1 0 10.264822 -0.081381 3.957204 212 1 0 14.618079 -0.579566 -3.515707 213 1 0 16.437074 0.564462 -2.221765 214 1 0 15.916908 1.454537 0.044063 215 1 0 15.446535 0.883734 2.221399 216 1 0 14.757069 1.762878 4.446206 217 1 0 12.403669 2.574988 4.746860 218 1 0 6.592727 3.318522 0.619562 219 1 0 6.050221 2.121901 -1.478143 220 1 0 3.552297 1.102500 2.678278 221 1 0 2.975031 -0.060444 0.556506 222 1 0 -0.532541 -8.669381 2.591711 223 1 0 -0.839492 -6.475668 1.481281 224 1 0 -2.265003 -4.808615 5.161971 225 1 0 -2.011574 -7.024108 6.265110 226 1 0 -7.621536 -5.191204 -2.797371 227 1 0 -3.382291 -5.850418 -2.701131 228 1 0 7.329318 1.289121 3.055956 229 1 0 8.536596 5.400536 2.831795 230 1 0 9.314133 -0.116729 -4.507346 231 1 0 10.670323 -4.003316 -3.293722 232 1 0 4.577719 3.651381 3.361893 233 1 0 5.575323 2.295052 3.908093 234 1 0 8.258026 -1.364001 -5.942843 235 1 0 7.297884 -2.844231 -5.815048 236 1 0 -1.628292 7.095047 1.387758 237 1 0 -3.046851 7.864736 3.275000 238 1 0 -2.211682 3.025954 2.626413 239 1 0 -3.591750 3.813546 4.542283 240 1 0 -5.784077 5.488830 3.168040 241 1 0 -5.330736 7.938243 6.660207 242 1 0 -8.159609 6.141616 3.020761 243 1 0 -7.704427 8.642510 6.472403 244 1 0 -10.936775 7.167380 1.010664 245 1 0 -8.268911 9.632498 3.295960 246 1 0 -9.656085 12.007430 -1.099005 247 1 0 -8.768647 13.082769 -3.184383 248 1 0 -6.974459 11.915984 -4.460718 249 1 0 -6.526961 10.068824 -5.812474 250 1 0 -4.677243 8.830950 -6.934384 251 1 0 -3.041778 7.565363 -5.522234 252 1 0 -5.688229 6.558536 -2.112459 253 1 0 -5.081062 5.445287 -3.334686 254 1 0 -5.162635 4.930173 -1.639359 255 1 0 0.101775 7.487883 -1.567286 256 1 0 -3.100199 4.794969 -0.612460 257 1 0 -7.714664 12.086548 1.086160 258 1 0 -6.816287 11.121395 2.269572 259 1 0 -6.483383 10.953062 0.534805 260 1 0 -2.097286 -13.062541 -0.293555 261 1 0 -0.827554 -13.653800 0.797712 262 1 0 -2.444011 -14.386129 0.814882 263 1 0 -0.351459 -12.161176 2.562915 264 1 0 -3.413494 -9.685576 4.269371 265 1 0 -0.651898 -2.919292 0.741361 266 1 0 -1.736011 -2.540884 -1.463839 267 1 0 -3.982152 -5.319403 1.969565 268 1 0 -5.085788 -4.907291 -0.206727 269 1 0 -5.157053 -14.280813 2.163671 270 1 0 -6.881488 -15.166777 0.572183 271 1 0 -7.317589 -13.917503 -1.537087 272 1 0 -6.470429 -13.351041 -3.601040 273 1 0 -6.859558 -11.953593 -5.624228 274 1 0 -6.594071 -9.467279 -5.444352 275 1 0 -3.473772 -3.716012 -3.152140 276 1 0 -4.332934 -2.351899 -2.422484 277 1 0 -0.165687 -9.276770 5.841933 278 1 0 -1.911065 -9.567775 5.837490 279 1 0 -6.125593 -11.409247 3.243076 280 1 0 -5.601670 -9.731047 3.474364 281 1 0 -5.894899 -10.364735 1.842857 282 1 0 -1.437885 3.690770 0.205418 283 1 0 -0.016512 4.090350 1.176971 284 1 0 -9.650861 8.924136 4.903430 285 1 0 -10.171142 7.281566 5.314959 --------------------------------------------------------------------- SCF Done: -7466.003500783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 28 Item Value Threshold Converged? Energy change -0.000005 0.000001 NO Maximum Force 0.000105 0.000100 NO RMS Force 0.000018 0.000030 YES Maximum Displacement 0.030598 0.001000 NO RMS Displacement 0.002183 0.000600 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.774957 7.908691 0.417124 2 6 0 -6.743481 7.036165 0.400678 3 6 0 -7.560458 6.093561 0.366496 4 6 0 -8.282964 5.006219 0.344477 5 6 0 -8.844216 3.890046 0.336573 6 6 0 -9.276029 2.657448 0.329375 7 6 0 -9.538799 1.436267 0.328544 8 6 0 -9.646622 0.134633 0.334589 9 6 0 -9.589235 -1.113109 0.345691 10 6 0 -9.362085 -2.399147 0.362962 11 6 0 -8.986928 -3.590371 0.380501 12 6 0 -8.433701 -4.773286 0.399095 13 6 0 -7.755254 -5.821842 0.404996 14 6 0 -6.893892 -6.803890 0.393887 15 6 0 -5.932039 -7.599182 0.358332 16 6 0 -4.828279 -8.293393 0.316546 17 6 0 -3.707329 -8.837392 0.270769 18 6 0 -2.481398 -9.274967 0.190340 19 6 0 -1.267712 -9.551786 0.102870 20 6 0 0.032175 -9.660635 0.035760 21 6 0 1.278880 -9.595138 -0.009946 22 6 0 2.560756 -9.347749 -0.055859 23 6 0 3.743520 -8.948375 -0.096760 24 6 0 4.911225 -8.364467 -0.140077 25 6 0 5.941542 -7.659479 -0.177961 26 6 0 6.909267 -6.782747 -0.212646 27 6 0 7.712350 -5.826509 -0.239851 28 6 0 8.411958 -4.723570 -0.264334 29 6 0 8.932044 -3.587909 -0.281970 30 6 0 9.314043 -2.339193 -0.314663 31 6 0 9.511490 -1.108144 -0.373815 32 6 0 9.573556 0.193243 -0.432728 33 6 0 9.507530 1.437887 -0.462704 34 6 0 9.312134 2.727332 -0.486537 35 6 0 8.979971 3.930730 -0.497687 36 6 0 8.447391 5.123245 -0.476152 37 6 0 7.779617 6.177737 -0.427911 38 6 0 6.937778 7.173522 -0.355235 39 6 0 6.012894 8.009308 -0.276621 40 6 0 4.938332 8.746082 -0.187990 41 6 0 3.826333 9.307777 -0.097756 42 6 0 2.596865 9.736788 0.001615 43 6 0 1.376585 9.986545 0.098161 44 6 0 0.077152 10.075428 0.192416 45 6 0 -1.165647 9.972418 0.262268 46 6 0 -2.438243 9.685678 0.317149 47 6 0 -3.602325 9.235816 0.355648 48 6 0 -4.752844 8.622668 0.396838 49 6 0 15.167890 0.927851 -0.531347 50 6 0 13.876879 0.757826 -0.021216 51 6 0 13.515670 1.261548 1.331900 52 6 0 14.452524 1.273363 2.370036 53 7 0 12.255909 1.689408 1.497374 54 6 0 11.881788 2.145614 2.698996 55 6 0 12.759711 2.198639 3.785653 56 6 0 14.062524 1.752070 3.613395 57 6 0 15.452656 0.443524 -1.800672 58 6 0 14.448575 -0.187451 -2.521776 59 6 0 13.181859 -0.308975 -1.943591 60 7 0 12.904902 0.150155 -0.717426 61 6 0 10.464440 2.587158 2.833729 62 6 0 12.060449 -0.953471 -2.686131 63 6 0 11.908217 -2.348533 -2.655693 64 6 0 10.834384 -2.928609 -3.319159 65 6 0 9.907511 -2.136581 -3.997739 66 6 0 10.053898 -0.752481 -4.023627 67 6 0 11.137149 -0.155118 -3.373417 68 6 0 9.448396 1.628554 2.945488 69 6 0 8.114074 2.037596 3.009617 70 6 0 7.801644 3.393783 2.971806 71 6 0 8.817037 4.345612 2.875695 72 6 0 10.147698 3.954937 2.799839 73 8 0 6.532548 3.904161 3.002060 74 8 0 8.885537 -2.825001 -4.592963 75 6 0 12.858848 -3.204842 -1.864053 76 6 0 11.301970 1.339345 -3.415217 77 6 0 11.224720 4.990651 2.617906 78 6 0 9.781215 0.162918 3.003977 79 8 0 4.083186 0.344685 -1.750817 80 6 0 7.845814 -2.093423 -5.234521 81 6 0 5.430792 3.006034 3.082071 82 6 0 6.893177 -1.413092 -4.277326 83 6 0 5.062730 -0.203517 -2.558982 84 6 0 6.951440 -1.643299 -2.904730 85 6 0 6.050387 -1.034784 -2.040148 86 6 0 4.983195 0.035682 -3.926872 87 6 0 5.904291 -0.564864 -4.777265 88 6 0 4.485951 0.959641 -0.578460 89 6 0 5.126329 2.282587 1.789052 90 6 0 3.778095 0.670306 0.583176 91 6 0 4.107491 1.328973 1.762134 92 6 0 5.816321 2.563573 0.612347 93 6 0 5.511059 1.899690 -0.569347 94 6 0 -5.767711 9.505812 -5.227437 95 6 0 -5.854598 9.475890 -3.832154 96 6 0 -6.930456 10.211772 -3.114365 97 6 0 -7.391815 11.443497 -3.588084 98 7 0 -7.410024 9.644957 -1.996796 99 6 0 -8.361283 10.288510 -1.309514 100 6 0 -8.879591 11.521178 -1.717876 101 6 0 -8.383712 12.103303 -2.875805 102 6 0 -4.741130 8.802647 -5.843514 103 6 0 -3.838126 8.100284 -5.058050 104 6 0 -3.996214 8.119338 -3.668695 105 7 0 -4.987289 8.794628 -3.072257 106 6 0 -8.850783 9.634369 -0.062265 107 6 0 -3.072958 7.372438 -2.771500 108 6 0 -1.746114 7.803023 -2.601406 109 6 0 -0.922559 7.128761 -1.708017 110 6 0 -1.405519 6.046314 -0.976098 111 6 0 -2.715749 5.608540 -1.153464 112 6 0 -3.552969 6.264340 -2.058020 113 6 0 -8.321812 10.020557 1.176145 114 6 0 -8.741598 9.373805 2.341692 115 6 0 -9.688209 8.356021 2.268223 116 6 0 -10.221477 7.982776 1.033282 117 6 0 -9.805538 8.608019 -0.135757 118 8 0 -10.150314 7.643612 3.340751 119 8 0 -0.509498 5.495395 -0.098487 120 6 0 -1.215677 9.014544 -3.322924 121 6 0 -4.953339 5.758049 -2.275537 122 6 0 -10.333459 8.150051 -1.467319 123 6 0 -7.282640 11.105432 1.263920 124 8 0 -4.126333 6.358868 5.129745 125 6 0 -0.960294 4.488597 0.798507 126 6 0 -9.571485 7.889452 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--------------------------------------------------------------------- SCF Done: -7466.003503983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 29 Item Value Threshold Converged? Energy change -0.000003 0.000001 NO Maximum Force 0.000137 0.000100 NO RMS Force 0.000020 0.000030 YES Maximum Displacement 0.031340 0.001000 NO RMS Displacement 0.002203 0.000600 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.769709 7.909233 0.408778 2 6 0 -6.737265 7.035677 0.389922 3 6 0 -7.553821 6.092791 0.354164 4 6 0 -8.275943 5.005176 0.330969 5 6 0 -8.837311 3.888999 0.322416 6 6 0 -9.269058 2.656384 0.315499 7 6 0 -9.532247 1.435250 0.315057 8 6 0 -9.640764 0.133688 0.321599 9 6 0 -9.584449 -1.114147 0.333471 10 6 0 -9.358618 -2.400391 0.351938 11 6 0 -8.984722 -3.592073 0.371246 12 6 0 -8.432976 -4.775668 0.392247 13 6 0 -7.755096 -5.824687 0.400758 14 6 0 -6.894662 -6.807631 0.392558 15 6 0 -5.933338 -7.603810 0.359763 16 6 0 -4.829647 -8.298355 0.320343 17 6 0 -3.708749 -8.842709 0.276109 18 6 0 -2.482738 -9.280504 0.197559 19 6 0 -1.268897 -9.557394 0.111459 20 6 0 0.030986 -9.665934 0.044845 21 6 0 1.277645 -9.599687 -0.000814 22 6 0 2.559204 -9.350917 -0.046877 23 6 0 3.741412 -8.949915 -0.088253 24 6 0 4.908281 -8.364485 -0.131914 25 6 0 5.937779 -7.658321 -0.170353 26 6 0 6.904540 -6.780636 -0.205956 27 6 0 7.706530 -5.823512 -0.234330 28 6 0 8.405371 -4.720169 -0.260157 29 6 0 8.924872 -3.584277 -0.279670 30 6 0 9.306752 -2.335625 -0.314062 31 6 0 9.504490 -1.104651 -0.373250 32 6 0 9.566626 0.196694 -0.431947 33 6 0 9.501367 1.441318 -0.462799 34 6 0 9.307642 2.730967 -0.487529 35 6 0 8.976902 3.934728 -0.498494 36 6 0 8.444931 5.127459 -0.475203 37 6 0 7.778195 6.182510 -0.425189 38 6 0 6.937877 7.179480 -0.351227 39 6 0 6.014235 8.016584 -0.271519 40 6 0 4.940637 8.754595 -0.181681 41 6 0 3.828925 9.316857 -0.090827 42 6 0 2.599588 9.746218 0.008357 43 6 0 1.379162 9.995775 0.104093 44 6 0 0.079562 10.083634 0.197124 45 6 0 -1.163319 9.979778 0.265414 46 6 0 -2.435754 9.691869 0.318111 47 6 0 -3.599170 9.240005 0.354028 48 6 0 -4.748528 8.624509 0.391753 49 6 0 15.160431 0.924001 -0.529934 50 6 0 13.869552 0.754999 -0.019393 51 6 0 13.508806 1.260484 1.333043 52 6 0 14.445872 1.273319 2.370977 53 7 0 12.249158 1.689038 1.498096 54 6 0 11.875430 2.147049 2.699176 55 6 0 12.753515 2.200726 3.785676 56 6 0 14.055998 1.753461 3.613834 57 6 0 15.444500 0.438852 -1.799083 58 6 0 14.440019 -0.192148 -2.519417 59 6 0 13.173478 -0.313117 -1.940812 60 7 0 12.897048 0.146985 -0.714742 61 6 0 10.458546 2.589923 2.832990 62 6 0 12.051840 -0.957776 -2.682689 63 6 0 11.898289 -2.352626 -2.650414 64 6 0 10.824093 -2.932498 -3.313487 65 6 0 9.897975 -2.140430 -3.993232 66 6 0 10.045927 -0.756571 -4.021248 67 6 0 11.129665 -0.159487 -3.371546 68 6 0 9.441534 1.632438 2.945180 69 6 0 8.107626 2.042747 3.008804 70 6 0 7.796531 3.399111 2.970018 71 6 0 8.812871 4.349903 2.873560 72 6 0 10.143152 3.958004 2.798301 73 8 0 6.528273 3.910765 3.000055 74 8 0 8.875032 -2.828537 -4.586923 75 6 0 12.847660 -3.208780 -1.857260 76 6 0 11.296110 1.334698 -3.415638 77 6 0 11.221198 4.992611 2.616364 78 6 0 9.772838 0.166528 3.004965 79 8 0 4.076121 0.356702 -1.754812 80 6 0 7.836531 -2.096745 -5.230356 81 6 0 5.425643 3.013827 3.079614 82 6 0 6.884857 -1.412158 -4.275280 83 6 0 5.055140 -0.195436 -2.560884 84 6 0 6.941765 -1.639302 -2.902081 85 6 0 6.041240 -1.027134 -2.039526 86 6 0 4.976766 0.040347 -3.929461 87 6 0 5.897505 -0.563639 -4.777792 88 6 0 4.479060 0.970307 -0.581798 89 6 0 5.120907 2.291182 1.786351 90 6 0 3.771540 0.680174 0.579885 91 6 0 4.101990 1.337895 1.759072 92 6 0 5.810855 2.572747 0.609711 93 6 0 5.504689 1.909828 -0.572251 94 6 0 -5.771434 9.547861 -5.221966 95 6 0 -5.856575 9.507286 -3.826848 96 6 0 -6.932029 10.236510 -3.102160 97 6 0 -7.395994 11.471004 -3.566145 98 7 0 -7.408554 9.660938 -1.987692 99 6 0 -8.359126 10.298412 -1.293767 100 6 0 -8.879490 11.533484 -1.692040 101 6 0 -8.387014 12.124425 -2.846883 102 6 0 -4.744860 8.850573 -5.844687 103 6 0 -3.840248 8.143170 -5.065791 104 6 0 -3.996348 8.151768 -3.676095 105 7 0 -4.987335 8.821411 -3.073124 106 6 0 -8.845816 9.634964 -0.050487 107 6 0 -3.071222 7.399629 -2.785597 108 6 0 -1.744590 7.830465 -2.614441 109 6 0 -0.919284 7.151003 -1.726791 110 6 0 -1.400271 6.063072 -1.001679 111 6 0 -2.710090 5.625275 -1.180051 112 6 0 -3.549093 6.286254 -2.078914 113 6 0 -8.315900 10.013811 1.189835 114 6 0 -8.733456 9.358856 2.351596 115 6 0 -9.678976 8.340530 2.272535 116 6 0 -10.213033 7.974528 1.035806 117 6 0 -9.799020 8.607581 -0.129621 118 8 0 -10.139310 7.620691 3.340672 119 8 0 -0.502970 5.506918 -0.129261 120 6 0 -1.216718 9.047988 -3.327546 121 6 0 -4.949012 5.779663 -2.297483 122 6 0 -10.326426 8.156039 -1.463520 123 6 0 -7.277187 11.098568 1.283251 124 8 0 -4.111433 6.333611 5.110583 125 6 0 -0.952587 4.494249 0.761681 126 6 0 -9.559388 7.858690 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-7.232898 -3.107005 154 6 0 -6.780232 -5.876468 -2.891351 155 6 0 -5.488316 -5.372094 -2.745937 156 6 0 -4.388977 -6.221707 -2.840557 157 6 0 -4.581615 -7.586231 -3.066395 158 6 0 -4.059368 -11.047661 2.750438 159 6 0 -3.106097 -10.472493 3.595483 160 6 0 -1.779768 -10.889630 3.529662 161 6 0 -1.396042 -11.867980 2.611407 162 6 0 -2.328821 -12.437392 1.753733 163 8 0 -0.769124 -10.402790 4.313241 164 8 0 -5.416714 -4.029821 -2.489795 165 6 0 -8.394198 -7.768954 -3.188249 166 6 0 -3.392912 -8.501703 -3.171549 167 6 0 -1.893831 -13.440495 0.720470 168 6 0 -5.495084 -10.607055 2.835014 169 8 0 -1.650846 -4.255549 2.712410 170 6 0 -4.137604 -3.427020 -2.326816 171 6 0 -1.050015 -9.323201 5.199568 172 6 0 -3.484382 -3.706539 -0.991026 173 6 0 -2.252078 -4.137643 1.470996 174 6 0 -4.105332 -4.481975 -0.014753 175 6 0 -3.492145 -4.710690 1.211169 176 6 0 -1.617138 -3.354669 0.512884 177 6 0 -2.235058 -3.148642 -0.714867 178 6 0 -1.563289 -5.519985 3.265983 179 6 0 -1.254170 -7.998112 4.501404 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2.528508 207 1 0 11.926895 4.996474 3.454528 208 1 0 11.803199 4.786659 1.710487 209 1 0 8.871091 -0.445051 2.917596 210 1 0 10.461842 -0.116879 2.203779 211 1 0 10.262959 -0.082348 3.954752 212 1 0 14.616167 -0.578549 -3.519296 213 1 0 16.435441 0.565215 -2.226299 214 1 0 15.916977 1.453637 0.040457 215 1 0 15.447939 0.884962 2.218331 216 1 0 14.757530 1.763805 4.443403 217 1 0 12.404363 2.573253 4.744451 218 1 0 6.594016 3.321939 0.613190 219 1 0 6.050853 2.126549 -1.485766 220 1 0 3.554683 1.102728 2.670076 221 1 0 2.976046 -0.057553 0.546944 222 1 0 -0.528056 -8.668907 2.596684 223 1 0 -0.833458 -6.477284 1.482989 224 1 0 -2.268106 -4.806245 5.158599 225 1 0 -2.017195 -7.020398 6.264656 226 1 0 -7.618390 -5.192105 -2.797447 227 1 0 -3.379093 -5.850740 -2.703073 228 1 0 7.328939 1.289063 3.051521 229 1 0 8.538341 5.399802 2.826625 230 1 0 9.314653 -0.123032 -4.510993 231 1 0 10.671010 -4.007698 -3.291418 232 1 0 4.578472 3.652672 3.355531 233 1 0 5.574248 2.295430 3.901147 234 1 0 8.259241 -1.374612 -5.946209 235 1 0 7.297822 -2.853509 -5.812844 236 1 0 -1.616436 7.089693 1.396902 237 1 0 -3.034742 7.867552 3.282170 238 1 0 -2.248313 3.022767 2.618775 239 1 0 -3.627127 3.817856 4.532184 240 1 0 -5.793933 5.490365 3.165608 241 1 0 -5.345221 7.942855 6.656321 242 1 0 -8.170822 6.137073 3.019238 243 1 0 -7.720937 8.641100 6.469138 244 1 0 -10.939201 7.167228 1.001334 245 1 0 -8.278820 9.630636 3.297413 246 1 0 -9.652599 12.010096 -1.096217 247 1 0 -8.761750 13.089010 -3.177939 248 1 0 -6.965734 11.924805 -4.453463 249 1 0 -6.511462 10.084570 -5.807444 250 1 0 -4.662316 8.846256 -6.928042 251 1 0 -3.031908 7.574200 -5.515617 252 1 0 -5.688780 6.563639 -2.113745 253 1 0 -5.081614 5.449447 -3.335239 254 1 0 -5.167545 4.934389 -1.639818 255 1 0 0.102469 7.477796 -1.555482 256 1 0 -3.107440 4.790832 -0.612658 257 1 0 -7.712775 12.085640 1.086513 258 1 0 -6.824279 11.120731 2.277826 259 1 0 -6.481738 10.947065 0.545476 260 1 0 -2.092833 -13.059793 -0.288352 261 1 0 -0.825571 -13.653829 0.804520 262 1 0 -2.443218 -14.383574 0.818393 263 1 0 -0.350073 -12.158040 2.567652 264 1 0 -3.413761 -9.684042 4.273573 265 1 0 -0.649564 -2.918534 0.739695 266 1 0 -1.733903 -2.540742 -1.465902 267 1 0 -3.978210 -5.320604 1.967233 268 1 0 -5.082364 -4.908816 -0.208563 269 1 0 -5.160171 -14.276520 2.170928 270 1 0 -6.883586 -15.162852 0.578746 271 1 0 -7.315541 -13.916949 -1.532747 272 1 0 -6.466073 -13.352365 -3.597127 273 1 0 -6.857301 -11.955254 -5.620664 274 1 0 -6.590247 -9.469302 -5.441936 275 1 0 -3.470679 -3.715902 -3.154368 276 1 0 -4.329972 -2.352288 -2.424676 277 1 0 -0.166041 -9.272840 5.846376 278 1 0 -1.911249 -9.564020 5.841896 279 1 0 -6.125804 -11.404892 3.246320 280 1 0 -5.599524 -9.727287 3.475245 281 1 0 -5.892392 -10.362871 1.844388 282 1 0 -1.450887 3.682060 0.210095 283 1 0 -0.030643 4.078483 1.184290 284 1 0 -9.666354 8.918997 4.901147 285 1 0 -10.186298 7.275127 5.307601 --------------------------------------------------------------------- SCF Done: -7466.003506281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 30 Item Value Threshold Converged? Energy change -0.000002 0.000001 NO Maximum Force 0.000173 0.000100 NO RMS Force 0.000022 0.000030 YES Maximum Displacement 0.014900 0.001000 NO RMS Displacement 0.000902 0.000600 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.772682 7.909253 0.413054 2 6 0 -6.740713 7.036239 0.394515 3 6 0 -7.557528 6.093531 0.358902 4 6 0 -8.279687 5.005986 0.335833 5 6 0 -8.841197 3.889874 0.327355 6 6 0 -9.272963 2.657276 0.320388 7 6 0 -9.535985 1.436080 0.319851 8 6 0 -9.643972 0.134482 0.326118 9 6 0 -9.586959 -1.113346 0.337441 10 6 0 -9.360238 -2.399433 0.355116 11 6 0 -8.985481 -3.590856 0.373542 12 6 0 -8.433129 -4.774159 0.393588 13 6 0 -7.754742 -5.822840 0.401171 14 6 0 -6.894017 -6.805481 0.392096 15 6 0 -5.932557 -7.601453 0.358538 16 6 0 -4.828764 -8.295773 0.318532 17 6 0 -3.707822 -8.840032 0.274035 18 6 0 -2.481814 -9.277695 0.195041 19 6 0 -1.268011 -9.554745 0.108635 20 6 0 0.031829 -9.663662 0.041940 21 6 0 1.278556 -9.597955 -0.003807 22 6 0 2.560196 -9.349789 -0.050051 23 6 0 3.742642 -8.949385 -0.091438 24 6 0 4.909761 -8.364516 -0.135039 25 6 0 5.939579 -7.658753 -0.173364 26 6 0 6.906674 -6.781469 -0.208861 27 6 0 7.708975 -5.824565 -0.237171 28 6 0 8.408155 -4.721459 -0.262949 29 6 0 8.928095 -3.585730 -0.282074 30 6 0 9.310256 -2.337145 -0.315945 31 6 0 9.508009 -1.106154 -0.375018 32 6 0 9.569737 0.195241 -0.433538 33 6 0 9.504074 1.439851 -0.463738 34 6 0 9.310113 2.729493 -0.487777 35 6 0 8.978834 3.933120 -0.498328 36 6 0 8.445853 5.125418 -0.474801 37 6 0 7.778271 6.179924 -0.424539 38 6 0 6.937352 7.176338 -0.350111 39 6 0 6.013398 8.013050 -0.269902 40 6 0 4.939600 8.750703 -0.179637 41 6 0 3.827770 9.312741 -0.088508 42 6 0 2.598438 9.742031 0.010815 43 6 0 1.377988 9.991598 0.106598 44 6 0 0.078424 10.079592 0.199574 45 6 0 -1.164500 9.976121 0.267922 46 6 0 -2.437069 9.688933 0.320837 47 6 0 -3.600869 9.238000 0.357057 48 6 0 -4.750795 8.623613 0.395372 49 6 0 15.162932 0.926798 -0.535486 50 6 0 13.872632 0.756523 -0.023836 51 6 0 13.512497 1.261170 1.329028 52 6 0 14.450228 1.273781 2.366359 53 7 0 12.252759 1.689186 1.495163 54 6 0 11.879675 2.146510 2.696691 55 6 0 12.758486 2.199900 3.782670 56 6 0 14.060962 1.753132 3.609765 57 6 0 15.446266 0.442062 -1.804992 58 6 0 14.441713 -0.189706 -2.524502 59 6 0 13.175693 -0.311834 -1.944876 60 7 0 12.900040 0.147833 -0.718508 61 6 0 10.462690 2.588868 2.831410 62 6 0 12.053895 -0.957021 -2.685977 63 6 0 11.900979 -2.351931 -2.653753 64 6 0 10.826839 -2.932284 -3.316434 65 6 0 9.900046 -2.140577 -3.995720 66 6 0 10.047172 -0.756609 -4.023481 67 6 0 11.130949 -0.159066 -3.374229 68 6 0 9.446094 1.630930 2.943867 69 6 0 8.112019 2.040614 3.008106 70 6 0 7.800416 3.396933 2.969944 71 6 0 8.816335 4.348190 2.873431 72 6 0 10.146738 3.956835 2.797310 73 8 0 6.531891 3.908231 3.000269 74 8 0 8.877324 -2.829240 -4.589184 75 6 0 12.851172 -3.207646 -1.861107 76 6 0 11.296596 1.335205 -3.418266 77 6 0 11.224345 4.991865 2.615310 78 6 0 9.778091 0.165101 3.003221 79 8 0 4.078702 0.352477 -1.752988 80 6 0 7.837930 -2.097949 -5.231809 81 6 0 5.429451 3.010857 3.080461 82 6 0 6.886517 -1.414207 -4.275891 83 6 0 5.057509 -0.198840 -2.559900 84 6 0 6.944083 -1.642359 -2.902917 85 6 0 6.043721 -1.030919 -2.039592 86 6 0 4.978536 0.038002 -3.928298 87 6 0 5.898851 -0.565437 -4.777425 88 6 0 4.482081 0.966464 -0.580294 89 6 0 5.124411 2.287804 1.787491 90 6 0 3.774811 0.676519 0.581614 91 6 0 4.105538 1.334388 1.760623 92 6 0 5.813738 2.569490 0.610465 93 6 0 5.507455 1.906200 -0.571256 94 6 0 -5.764851 9.531236 -5.223544 95 6 0 -5.852183 9.494667 -3.828415 96 6 0 -6.928227 10.226674 -3.107517 97 6 0 -7.390203 11.460351 -3.575575 98 7 0 -7.407345 9.654536 -1.992288 99 6 0 -8.358494 10.294809 -1.301684 100 6 0 -8.876961 11.529318 -1.704259 101 6 0 -8.381911 12.116616 -2.859813 102 6 0 -4.737921 8.831352 -5.842770 103 6 0 -3.834425 8.126254 -5.060477 104 6 0 -3.993142 8.138054 -3.671053 105 7 0 -4.984809 8.809855 -3.071651 106 6 0 -8.847642 9.635279 -0.057233 107 6 0 -3.069995 7.387699 -2.776993 108 6 0 -1.743131 7.817652 -2.604976 109 6 0 -0.919837 7.139846 -1.714168 110 6 0 -1.402826 6.054089 -0.987007 111 6 0 -2.712819 5.617020 -1.166346 112 6 0 -3.549926 6.276534 -2.068163 113 6 0 -8.319542 10.017617 1.182784 114 6 0 -8.739444 9.366399 2.345785 115 6 0 -9.685526 8.348455 2.268310 116 6 0 -10.217881 7.979082 1.031802 117 6 0 -9.801349 8.608256 -0.134866 118 8 0 -10.148188 7.632210 3.337944 119 8 0 -0.507071 5.499424 -0.111762 120 6 0 -1.212830 9.032523 -3.320843 121 6 0 -4.950062 5.770809 -2.287630 122 6 0 -10.326952 8.153102 -1.468234 123 6 0 -7.280376 11.102079 1.274682 124 8 0 -4.123808 6.343276 5.119998 125 6 0 -0.958707 4.489492 0.781490 126 6 0 -9.569597 7.873050 4.620669 127 6 0 -1.845819 5.003666 1.894096 128 6 0 -3.411729 5.889429 4.015925 129 6 0 -2.067885 6.366146 2.085223 130 6 0 -2.859594 6.811738 3.137634 131 6 0 -3.199178 4.527020 3.847807 132 6 0 -2.423666 4.091138 2.778828 133 6 0 -5.445061 6.687628 4.935777 134 6 0 -8.125205 7.443046 4.729361 135 6 0 -5.990670 7.569161 5.867849 136 6 0 -7.320303 7.949118 5.751859 137 6 0 -7.567783 6.546935 3.823135 138 6 0 -6.230504 6.175313 3.906831 139 6 0 -6.387345 -12.267374 -3.546325 140 6 0 -6.036875 -11.634135 -2.349592 141 6 0 -5.813738 -12.415665 -1.103075 142 6 0 -6.550260 -13.575486 -0.842750 143 7 0 -4.894278 -11.941973 -0.248558 144 6 0 -4.678749 -12.603320 0.894838 145 6 0 -5.367568 -13.773569 1.226664 146 6 0 -6.317294 -14.262258 0.340771 147 6 0 -6.595483 -11.487166 -4.675767 148 6 0 -6.447866 -10.110421 -4.581370 149 6 0 -6.084187 -9.556535 -3.350374 150 7 0 -5.885585 -10.305687 -2.258743 151 6 0 -3.668051 -12.025182 1.826727 152 6 0 -5.883280 -8.089195 -3.190843 153 6 0 -6.990348 -7.229550 -3.107301 154 6 0 -6.781540 -5.873085 -2.891602 155 6 0 -5.489763 -5.368200 -2.746647 156 6 0 -4.390125 -6.217407 -2.841683 157 6 0 -4.582267 -7.581977 -3.067659 158 6 0 -4.058538 -11.045249 2.748496 159 6 0 -3.105340 -10.469878 3.593437 160 6 0 -1.778965 -10.886787 3.527474 161 6 0 -1.395053 -11.865003 2.609096 162 6 0 -2.327820 -12.434573 1.751493 163 8 0 -0.768185 -10.399612 4.310783 164 8 0 -5.418689 -4.025916 -2.490425 165 6 0 -8.394770 -7.766348 -3.187527 166 6 0 -3.393272 -8.496957 -3.173309 167 6 0 -1.892707 -13.437999 0.718611 168 6 0 -5.494317 -10.604914 2.832986 169 8 0 -1.650546 -4.252396 2.710156 170 6 0 -4.139669 -3.422672 -2.327659 171 6 0 -1.049246 -9.320077 5.197329 172 6 0 -3.485914 -3.702430 -0.992225 173 6 0 -2.252680 -4.133951 1.469237 174 6 0 -4.106732 -4.477670 -0.015658 175 6 0 -3.493026 -4.706728 1.209921 176 6 0 -1.617878 -3.351151 0.510845 177 6 0 -2.236215 -3.145049 -0.716700 178 6 0 -1.563388 -5.516920 3.263644 179 6 0 -1.253809 -7.995005 4.499065 180 6 0 -1.892745 -5.660885 4.607275 181 6 0 -1.744096 -6.902375 5.214937 182 6 0 -0.922809 -7.827041 3.156453 183 6 0 -1.086298 -6.598374 2.529750 184 1 0 -1.903162 9.877914 -3.227069 185 1 0 -0.246107 9.330787 -2.907108 186 1 0 -1.076296 8.846839 -4.392256 187 1 0 -11.130787 7.422945 -1.346555 188 1 0 -10.708374 8.994520 -2.057527 189 1 0 -9.524482 7.691224 -2.055441 190 1 0 10.420404 1.816087 -3.860669 191 1 0 11.446592 1.746044 -2.414643 192 1 0 12.175385 1.612967 -4.013448 193 1 0 12.570552 -4.262126 -1.918047 194 1 0 13.881783 -3.106047 -2.219467 195 1 0 12.849300 -2.906143 -0.806990 196 1 0 -3.353555 -8.972333 -4.160994 197 1 0 -2.459901 -7.950002 -3.017685 198 1 0 -3.452432 -9.301648 -2.434003 199 1 0 -8.624035 -8.155022 -4.186310 200 1 0 -8.535641 -8.593942 -2.483243 201 1 0 -9.123260 -6.986210 -2.952930 202 1 0 5.841102 -0.372170 -5.847031 203 1 0 7.698263 -2.309466 -2.501536 204 1 0 6.097801 -1.206317 -0.968983 205 1 0 4.201311 0.692790 -4.309285 206 1 0 10.793272 5.992255 2.528778 207 1 0 11.930594 4.995010 3.453009 208 1 0 11.805830 4.787214 1.708815 209 1 0 8.876559 -0.446841 2.916148 210 1 0 10.466907 -0.117800 2.201699 211 1 0 10.268667 -0.083805 3.952766 212 1 0 14.617321 -0.575897 -3.524562 213 1 0 16.436683 0.569427 -2.233118 214 1 0 15.919418 1.457051 0.034412 215 1 0 15.452266 0.885711 2.212801 216 1 0 14.763019 1.763220 4.438891 217 1 0 12.409857 2.571890 4.741845 218 1 0 6.596564 3.319006 0.613731 219 1 0 6.053110 2.123183 -1.485017 220 1 0 3.558101 1.099792 2.671702 221 1 0 2.979671 -0.061515 0.549174 222 1 0 -0.529724 -8.666227 2.593755 223 1 0 -0.835027 -6.474379 1.480259 224 1 0 -2.265256 -4.802500 5.157181 225 1 0 -2.013598 -7.016648 6.263261 226 1 0 -7.619910 -5.189052 -2.797231 227 1 0 -3.380353 -5.845995 -2.704547 228 1 0 7.333592 1.286693 3.051128 229 1 0 8.541316 5.397980 2.827124 230 1 0 9.315290 -0.123476 -4.512834 231 1 0 10.674137 -4.007534 -3.294263 232 1 0 4.582268 3.649589 3.356547 233 1 0 5.578882 2.292761 3.902085 234 1 0 8.259780 -1.375426 -5.947767 235 1 0 7.299307 -2.854925 -5.814097 236 1 0 -1.621259 7.087411 1.408899 237 1 0 -3.042006 7.871486 3.289680 238 1 0 -2.259384 3.024226 2.640038 239 1 0 -3.640744 3.825599 4.548991 240 1 0 -5.804697 5.496564 3.174845 241 1 0 -5.357981 7.958988 6.658861 242 1 0 -8.180773 6.145427 3.023322 243 1 0 -7.732346 8.660161 6.465589 244 1 0 -10.944824 7.172427 0.998628 245 1 0 -8.286358 9.640607 3.291636 246 1 0 -9.650633 12.008132 -1.110928 247 1 0 -8.755152 13.080691 -3.194027 248 1 0 -6.958114 11.911448 -4.463380 249 1 0 -6.504601 10.065382 -5.811721 250 1 0 -4.652778 8.825238 -6.925907 251 1 0 -3.026242 7.554888 -5.507532 252 1 0 -5.689327 6.555846 -2.106485 253 1 0 -5.081786 5.438400 -3.324786 254 1 0 -5.170327 4.927206 -1.628369 255 1 0 0.101840 7.466505 -1.542075 256 1 0 -3.111675 4.784237 -0.597584 257 1 0 -7.715119 12.088580 1.073245 258 1 0 -6.829808 11.127779 2.270230 259 1 0 -6.483176 10.947528 0.539399 260 1 0 -2.092942 -13.058681 -0.290471 261 1 0 -0.824093 -13.649900 0.801945 262 1 0 -2.440733 -14.381713 0.818095 263 1 0 -0.349031 -12.154839 2.565274 264 1 0 -3.412852 -9.681425 4.271585 265 1 0 -0.649683 -2.915850 0.736830 266 1 0 -1.735444 -2.537023 -1.467885 267 1 0 -3.978866 -5.316783 1.966026 268 1 0 -5.083952 -4.904303 -0.209158 269 1 0 -5.158973 -14.274432 2.167784 270 1 0 -6.881764 -15.160587 0.574887 271 1 0 -7.313193 -13.914221 -1.536557 272 1 0 -6.464398 -13.348816 -3.599941 273 1 0 -6.855209 -11.951111 -5.623276 274 1 0 -6.592185 -9.464943 -5.442967 275 1 0 -3.473036 -3.711029 -3.155616 276 1 0 -4.332642 -2.348007 -2.425056 277 1 0 -0.165156 -9.269654 5.843916 278 1 0 -1.910505 -9.561038 5.839524 279 1 0 -6.125052 -11.402850 3.244092 280 1 0 -5.599194 -9.725150 3.473149 281 1 0 -5.891545 -10.360847 1.842294 282 1 0 -1.456578 3.675993 0.231463 283 1 0 -0.037439 4.074399 1.206854 284 1 0 -9.675901 8.934208 4.895548 285 1 0 -10.198041 7.292024 5.305794 --------------------------------------------------------------------- SCF Done: -7466.003509729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 31 Item Value Threshold Converged? Energy change -0.000003 0.000001 NO Maximum Force 0.000086 0.000100 YES RMS Force 0.000014 0.000030 YES Maximum Displacement 0.012786 0.001000 NO RMS Displacement 0.000901 0.000600 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.775495 7.908905 0.417037 2 6 0 -6.743898 7.036335 0.398327 3 6 0 -7.560872 6.093737 0.362409 4 6 0 -8.283007 5.006219 0.338963 5 6 0 -8.844685 3.890186 0.330089 6 6 0 -9.276559 2.657628 0.322722 7 6 0 -9.539571 1.436410 0.321846 8 6 0 -9.647201 0.134775 0.327701 9 6 0 -9.589666 -1.113045 0.338540 10 6 0 -9.362230 -2.399019 0.355691 11 6 0 -8.986748 -3.590214 0.373627 12 6 0 -8.433879 -4.773274 0.393222 13 6 0 -7.754928 -5.821576 0.400402 14 6 0 -6.893819 -6.803851 0.391017 15 6 0 -5.932103 -7.599495 0.357165 16 6 0 -4.828068 -8.293396 0.317000 17 6 0 -3.707004 -8.837429 0.272622 18 6 0 -2.480933 -9.274850 0.193592 19 6 0 -1.267121 -9.551972 0.107271 20 6 0 0.032693 -9.661210 0.040852 21 6 0 1.279491 -9.596039 -0.004661 22 6 0 2.561232 -9.348496 -0.050752 23 6 0 3.743917 -8.948701 -0.091997 24 6 0 4.911287 -8.364381 -0.135559 25 6 0 5.941388 -7.658985 -0.173941 26 6 0 6.908758 -6.782044 -0.209616 27 6 0 7.711290 -5.825310 -0.238160 28 6 0 8.410755 -4.722412 -0.264270 29 6 0 8.931036 -3.586819 -0.283571 30 6 0 9.313421 -2.338299 -0.317532 31 6 0 9.511249 -1.107327 -0.376899 32 6 0 9.572603 0.194102 -0.435608 33 6 0 9.506521 1.438680 -0.465514 34 6 0 9.312205 2.728280 -0.489225 35 6 0 8.980332 3.931746 -0.499534 36 6 0 8.446412 5.123623 -0.475558 37 6 0 7.778061 6.177612 -0.424715 38 6 0 6.936538 7.173451 -0.349467 39 6 0 6.012275 8.009736 -0.268429 40 6 0 4.938317 8.747059 -0.177331 41 6 0 3.826413 9.308879 -0.085536 42 6 0 2.597113 9.738129 0.014277 43 6 0 1.376665 9.987713 0.110366 44 6 0 0.077137 10.075796 0.203457 45 6 0 -1.165829 9.972677 0.271839 46 6 0 -2.438526 9.686162 0.324741 47 6 0 -3.602667 9.236028 0.360868 48 6 0 -4.753057 8.622548 0.399229 49 6 0 15.165011 0.928801 -0.541687 50 6 0 13.875320 0.757440 -0.028864 51 6 0 13.515904 1.261672 1.324334 52 6 0 14.454355 1.274372 2.361009 53 7 0 12.256161 1.689208 1.491494 54 6 0 11.883813 2.146329 2.693278 55 6 0 12.763429 2.200030 3.778636 56 6 0 14.065886 1.753522 3.604781 57 6 0 15.447715 0.443823 -1.811292 58 6 0 14.443052 -0.188917 -2.529808 59 6 0 13.177538 -0.311844 -1.949099 60 7 0 12.902704 0.147869 -0.722663 61 6 0 10.466720 2.588192 2.828923 62 6 0 12.055435 -0.957652 -2.689218 63 6 0 11.902890 -2.352589 -2.656472 64 6 0 10.828655 -2.933514 -3.318447 65 6 0 9.901354 -2.142277 -3.997602 66 6 0 10.047968 -0.758247 -4.025744 67 6 0 11.131860 -0.160165 -3.377190 68 6 0 9.450518 1.629833 2.941772 69 6 0 8.116313 2.038951 3.006527 70 6 0 7.804256 3.395232 2.968778 71 6 0 8.819703 4.346909 2.871978 72 6 0 10.150226 3.956039 2.795079 73 8 0 6.535435 3.906159 2.999583 74 8 0 8.878794 -2.831503 -4.590786 75 6 0 12.853853 -3.207691 -1.864038 76 6 0 11.296940 1.334135 -3.421688 77 6 0 11.227393 4.991459 2.612688 78 6 0 9.783158 0.164089 3.001021 79 8 0 4.081092 0.348727 -1.751855 80 6 0 7.838787 -2.100663 -5.233009 81 6 0 5.433270 3.008282 3.080595 82 6 0 6.887489 -1.417548 -4.276516 83 6 0 5.059500 -0.202451 -2.559390 84 6 0 6.945791 -1.646044 -2.903687 85 6 0 6.045768 -1.034759 -2.039796 86 6 0 4.980025 0.035048 -3.927694 87 6 0 5.899811 -0.568337 -4.777384 88 6 0 4.485187 0.962833 -0.579408 89 6 0 5.127906 2.284787 1.787932 90 6 0 3.778225 0.673076 0.582746 91 6 0 4.109107 1.331216 1.761557 92 6 0 5.816476 2.566676 0.610490 93 6 0 5.510096 1.903021 -0.571007 94 6 0 -5.757613 9.520610 -5.223238 95 6 0 -5.847596 9.485776 -3.828200 96 6 0 -6.924296 10.219700 -3.110260 97 6 0 -7.384299 11.453040 -3.581012 98 7 0 -7.406170 9.649652 -1.995104 99 6 0 -8.358111 10.291710 -1.307311 100 6 0 -8.874963 11.525951 -1.712926 101 6 0 -8.377085 12.111106 -2.868323 102 6 0 -4.729278 8.820303 -5.839665 103 6 0 -3.827453 8.115841 -5.054802 104 6 0 -3.989026 8.128996 -3.665668 105 7 0 -4.981790 8.801657 -3.069203 106 6 0 -8.849747 9.634599 -0.062485 107 6 0 -3.068178 7.378914 -2.768944 108 6 0 -1.740884 7.807121 -2.595544 109 6 0 -0.919896 7.129484 -1.702471 110 6 0 -1.405425 6.045334 -0.974583 111 6 0 -2.715841 5.609975 -1.155208 112 6 0 -3.550702 6.269399 -2.059217 113 6 0 -8.324148 10.019613 1.177754 114 6 0 -8.746522 9.370980 2.341246 115 6 0 -9.692513 8.352906 2.264122 116 6 0 -10.222507 7.980929 1.027349 117 6 0 -9.803421 8.607527 -0.139836 118 8 0 -10.157382 7.639077 3.334517 119 8 0 -0.511460 5.490390 -0.097448 120 6 0 -1.207522 9.019952 -3.312700 121 6 0 -4.951222 5.765288 -2.280217 122 6 0 -10.326738 8.149825 -1.473242 123 6 0 -7.285053 11.104184 1.269425 124 8 0 -4.134390 6.356469 5.126392 125 6 0 -0.966323 4.483772 0.798059 126 6 0 -9.580605 7.882165 4.617752 127 6 0 -1.854481 5.002844 1.907607 128 6 0 -3.421583 5.897855 4.024655 129 6 0 -2.071665 6.366551 2.096241 130 6 0 -2.863989 6.816714 3.146257 131 6 0 -3.213788 4.534378 3.859201 132 6 0 -2.437680 4.093908 2.792491 133 6 0 -5.455891 6.699241 4.940142 134 6 0 -8.136202 7.452794 4.729257 135 6 0 -6.002894 7.582596 5.869630 136 6 0 -7.332609 7.961699 5.751349 137 6 0 -7.577506 6.554802 3.825668 138 6 0 -6.240078 6.184122 3.911612 139 6 0 -6.384419 -12.264547 -3.548716 140 6 0 -6.034877 -11.631386 -2.351683 141 6 0 -5.811889 -12.413103 -1.105242 142 6 0 -6.548398 -13.573027 -0.845322 143 7 0 -4.892816 -11.939470 -0.250304 144 6 0 -4.677489 -12.600943 0.893000 145 6 0 -5.366088 -13.771486 1.224300 146 6 0 -6.315599 -14.260068 0.338127 147 6 0 -6.592521 -11.484068 -4.678065 148 6 0 -6.446104 -10.107249 -4.583103 149 6 0 -6.082598 -9.553519 -3.351940 150 7 0 -5.883917 -10.302943 -2.260601 151 6 0 -3.667177 -12.022530 1.825236 152 6 0 -5.882324 -8.086156 -3.191873 153 6 0 -6.989748 -7.226965 -3.108115 154 6 0 -6.781585 -5.870454 -2.892357 155 6 0 -5.490017 -5.365041 -2.747218 156 6 0 -4.390022 -6.213808 -2.842181 157 6 0 -4.581523 -7.578418 -3.068518 158 6 0 -4.058014 -11.042959 2.747169 159 6 0 -3.105087 -10.467395 3.592220 160 6 0 -1.778661 -10.884143 3.526438 161 6 0 -1.394336 -11.862229 2.608071 162 6 0 -2.326884 -12.431852 1.750249 163 8 0 -0.767938 -10.396592 4.309754 164 8 0 -5.419665 -4.022739 -2.490812 165 6 0 -8.393886 -7.764534 -3.188458 166 6 0 -3.392191 -8.492858 -3.174261 167 6 0 -1.891467 -13.435557 0.717754 168 6 0 -5.493902 -10.602964 2.831263 169 8 0 -1.650992 -4.249346 2.709500 170 6 0 -4.140882 -3.418904 -2.327782 171 6 0 -1.049506 -9.317170 5.196474 172 6 0 -3.487117 -3.698467 -0.992346 173 6 0 -2.253575 -4.130601 1.468853 174 6 0 -4.107530 -4.474461 -0.016105 175 6 0 -3.493656 -4.703945 1.209318 176 6 0 -1.619215 -3.346986 0.510777 177 6 0 -2.237637 -3.140643 -0.716672 178 6 0 -1.563912 -5.513911 3.262946 179 6 0 -1.254476 -7.992112 4.498090 180 6 0 -1.892866 -5.657801 4.606712 181 6 0 -1.744220 -6.899377 5.214189 182 6 0 -0.923922 -7.824200 3.155366 183 6 0 -1.087328 -6.595438 2.528843 184 1 0 -1.896481 9.866742 -3.221744 185 1 0 -0.240984 9.317211 -2.897784 186 1 0 -1.069270 8.832010 -4.383492 187 1 0 -11.131163 7.420360 -1.351212 188 1 0 -10.706616 8.990089 -2.065146 189 1 0 -9.523558 7.686087 -2.058006 190 1 0 10.420296 1.814782 -3.863442 191 1 0 11.447780 1.745229 -2.418290 192 1 0 12.175170 1.612213 -4.017576 193 1 0 12.573984 -4.262369 -1.921216 194 1 0 13.884353 -3.105329 -2.222460 195 1 0 12.851761 -2.906410 -0.809860 196 1 0 -3.351923 -8.967845 -4.162119 197 1 0 -2.458982 -7.945784 -3.018033 198 1 0 -3.451149 -9.298011 -2.435427 199 1 0 -8.622882 -8.153357 -4.187247 200 1 0 -8.534347 -8.592199 -2.484183 201 1 0 -9.122855 -6.984813 -2.953938 202 1 0 5.842235 -0.374065 -5.846817 203 1 0 7.700297 -2.312999 -2.502703 204 1 0 6.100259 -1.210460 -0.969260 205 1 0 4.202658 0.689923 -4.308226 206 1 0 10.795948 5.991779 2.527134 207 1 0 11.934082 4.994120 3.450022 208 1 0 11.808466 4.787785 1.705726 209 1 0 8.881826 -0.448217 2.914415 210 1 0 10.471772 -0.118530 2.199233 211 1 0 10.274142 -0.084653 3.950400 212 1 0 14.618199 -0.575653 -3.529741 213 1 0 16.437571 0.572174 -2.240405 214 1 0 15.921462 1.459777 0.027594 215 1 0 15.456269 0.886267 2.206691 216 1 0 14.768595 1.763730 4.433346 217 1 0 12.415360 2.571988 4.738024 218 1 0 6.598818 3.316681 0.613507 219 1 0 6.054845 2.120746 -1.485132 220 1 0 3.561774 1.096931 2.672780 221 1 0 2.983116 -0.064944 0.550754 222 1 0 -0.530699 -8.663275 2.592637 223 1 0 -0.836838 -6.471259 1.479182 224 1 0 -2.265389 -4.799500 5.156727 225 1 0 -2.012533 -7.013650 6.262826 226 1 0 -7.620265 -5.186836 -2.797757 227 1 0 -3.380453 -5.841909 -2.704847 228 1 0 7.338132 1.284799 3.049735 229 1 0 8.544159 5.396572 2.826033 230 1 0 9.315503 -0.125573 -4.514808 231 1 0 10.676173 -4.008782 -3.295761 232 1 0 4.586045 3.646912 3.356731 233 1 0 5.583643 2.290531 3.902304 234 1 0 8.260049 -1.377851 -5.949008 235 1 0 7.300305 -2.857831 -5.815170 236 1 0 -1.620702 7.085064 1.419844 237 1 0 -3.042579 7.877369 3.296437 238 1 0 -2.276958 3.026181 2.655797 239 1 0 -3.659457 3.835689 4.560517 240 1 0 -5.813182 5.504001 3.181553 241 1 0 -5.371241 7.974826 6.660282 242 1 0 -8.189483 6.151325 3.026084 243 1 0 -7.745764 8.674220 6.462945 244 1 0 -10.949766 7.174547 0.994511 245 1 0 -8.295562 9.647078 3.287564 246 1 0 -9.649478 12.006078 -1.121754 247 1 0 -8.748924 13.074966 -3.204705 248 1 0 -6.950118 11.902537 -4.468616 249 1 0 -6.495759 10.054831 -5.813382 250 1 0 -4.642487 8.812233 -6.922649 251 1 0 -3.018062 7.544437 -5.499611 252 1 0 -5.689641 6.551535 -2.100977 253 1 0 -5.082095 5.431817 -3.317135 254 1 0 -5.173656 4.922712 -1.620348 255 1 0 0.101917 7.455267 -1.529451 256 1 0 -3.116531 4.778330 -0.586074 257 1 0 -7.719244 12.089982 1.063403 258 1 0 -6.837623 11.133202 2.266293 259 1 0 -6.485468 10.947288 0.537208 260 1 0 -2.092772 -13.057578 -0.291594 261 1 0 -0.822484 -13.645897 0.800549 262 1 0 -2.438046 -14.379956 0.818692 263 1 0 -0.348263 -12.151899 2.564501 264 1 0 -3.412591 -9.678940 4.270357 265 1 0 -0.651197 -2.911234 0.736770 266 1 0 -1.737089 -2.532331 -1.467768 267 1 0 -3.979253 -5.314607 1.965093 268 1 0 -5.084389 -4.901787 -0.209978 269 1 0 -5.157513 -14.272563 2.165315 270 1 0 -6.879825 -15.158638 0.571877 271 1 0 -7.311426 -13.911382 -1.539207 272 1 0 -6.459867 -13.346067 -3.602930 273 1 0 -6.852221 -11.947832 -5.625663 274 1 0 -6.590295 -9.461641 -5.444631 275 1 0 -3.474144 -3.706887 -3.155774 276 1 0 -4.334504 -2.344337 -2.424985 277 1 0 -0.165465 -9.266631 5.843060 278 1 0 -1.910947 -9.558331 5.838301 279 1 0 -6.124670 -11.401057 3.242025 280 1 0 -5.599453 -9.723160 3.471257 281 1 0 -5.890866 -10.359100 1.840407 282 1 0 -1.464779 3.669540 0.249666 283 1 0 -0.046242 4.068355 1.226030 284 1 0 -9.687760 8.943723 4.890713 285 1 0 -10.209837 7.301981 5.302868 --------------------------------------------------------------------- SCF Done: -7466.003512088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 32 Item Value Threshold Converged? Energy change -0.000002 0.000001 NO Maximum Force 0.000048 0.000100 YES RMS Force 0.000009 0.000030 YES Maximum Displacement 0.009985 0.001000 NO RMS Displacement 0.000866 0.000600 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.777426 7.908721 0.419742 2 6 0 -6.746082 7.036470 0.400148 3 6 0 -7.563184 6.093993 0.363404 4 6 0 -8.285217 5.006437 0.339159 5 6 0 -8.847086 3.890497 0.329623 6 6 0 -9.278977 2.657948 0.321868 7 6 0 -9.542014 1.436731 0.320725 8 6 0 -9.649373 0.135070 0.326253 9 6 0 -9.591513 -1.112737 0.336738 10 6 0 -9.363601 -2.398635 0.353598 11 6 0 -8.987588 -3.589656 0.371445 12 6 0 -8.434482 -4.772601 0.391176 13 6 0 -7.755018 -5.820562 0.398581 14 6 0 -6.893718 -6.802651 0.389579 15 6 0 -5.931882 -7.598164 0.356045 16 6 0 -4.827634 -8.291719 0.316209 17 6 0 -3.706495 -8.835644 0.272243 18 6 0 -2.480359 -9.272884 0.193467 19 6 0 -1.266549 -9.550118 0.107380 20 6 0 0.033240 -9.659629 0.041140 21 6 0 1.280072 -9.594827 -0.004376 22 6 0 2.561847 -9.347557 -0.050635 23 6 0 3.744615 -8.947987 -0.092041 24 6 0 4.912071 -8.363867 -0.135730 25 6 0 5.942284 -7.658626 -0.174293 26 6 0 6.909804 -6.781876 -0.210299 27 6 0 7.712387 -5.825184 -0.239261 28 6 0 8.412099 -4.722467 -0.265907 29 6 0 8.932719 -3.587028 -0.285677 30 6 0 9.315404 -2.338607 -0.319946 31 6 0 9.513458 -1.107680 -0.379458 32 6 0 9.574469 0.193773 -0.438136 33 6 0 9.508202 1.438332 -0.467761 34 6 0 9.314018 2.727950 -0.491186 35 6 0 8.981877 3.931342 -0.501077 36 6 0 8.446982 5.122758 -0.476058 37 6 0 7.777932 6.176239 -0.424062 38 6 0 6.936004 7.171638 -0.347546 39 6 0 6.011611 8.007653 -0.265278 40 6 0 4.937612 8.744763 -0.172901 41 6 0 3.825648 9.306317 -0.080166 42 6 0 2.596374 9.735506 0.020186 43 6 0 1.375916 9.985027 0.116451 44 6 0 0.076381 10.073016 0.209409 45 6 0 -1.166632 9.970210 0.277475 46 6 0 -2.439471 9.684299 0.329831 47 6 0 -3.603853 9.234699 0.365176 48 6 0 -4.754538 8.621760 0.402668 49 6 0 15.165771 0.929625 -0.547228 50 6 0 13.876682 0.757259 -0.033279 51 6 0 13.517983 1.261481 1.320130 52 6 0 14.457107 1.274592 2.356183 53 7 0 12.258320 1.688839 1.488017 54 6 0 11.886663 2.146239 2.689883 55 6 0 12.766978 2.200467 3.774655 56 6 0 14.069414 1.754062 3.600084 57 6 0 15.447817 0.444606 -1.816994 58 6 0 14.443068 -0.189160 -2.534514 59 6 0 13.178058 -0.312770 -1.952773 60 7 0 12.903989 0.146898 -0.726217 61 6 0 10.469543 2.587891 2.826215 62 6 0 12.055696 -0.959232 -2.691995 63 6 0 11.903221 -2.354154 -2.658237 64 6 0 10.828848 -2.935631 -3.319484 65 6 0 9.901323 -2.144910 -3.998946 66 6 0 10.047853 -0.760890 -4.028093 67 6 0 11.131881 -0.162287 -3.380270 68 6 0 9.453481 1.629383 2.939221 69 6 0 8.119243 2.038304 3.004178 70 6 0 7.807038 3.394577 2.966552 71 6 0 8.822290 4.346404 2.869733 72 6 0 10.152856 3.955698 2.792515 73 8 0 6.538102 3.905370 2.997779 74 8 0 8.878608 -2.834583 -4.591391 75 6 0 12.854552 -3.208561 -1.865467 76 6 0 11.296774 1.331988 -3.425797 77 6 0 11.229856 4.991286 2.610034 78 6 0 9.786333 0.163668 2.998513 79 8 0 4.082138 0.347898 -1.752855 80 6 0 7.838384 -2.104111 -5.233754 81 6 0 5.436077 3.007253 3.079256 82 6 0 6.887582 -1.420217 -4.277300 83 6 0 5.060216 -0.204012 -2.560321 84 6 0 6.945806 -1.648588 -2.904480 85 6 0 6.046153 -1.036600 -2.040638 86 6 0 4.980674 0.033186 -3.928704 87 6 0 5.900249 -0.570639 -4.778290 88 6 0 4.486669 0.962003 -0.580495 89 6 0 5.130201 2.283857 1.786645 90 6 0 3.780631 0.671624 0.582049 91 6 0 4.111838 1.329787 1.760767 92 6 0 5.818258 2.565904 0.608923 93 6 0 5.511380 1.902392 -0.572532 94 6 0 -5.749336 9.519395 -5.221327 95 6 0 -5.841936 9.484103 -3.826455 96 6 0 -6.919629 10.218332 -3.110267 97 6 0 -7.378084 11.451979 -3.581640 98 7 0 -7.403852 9.648425 -1.996038 99 6 0 -8.356702 10.290856 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--------------------------------------------------------------------- SCF Done: -7466.003513880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 33 Item Value Threshold Converged? Energy change -0.000002 0.000001 NO Maximum Force 0.000060 0.000100 YES RMS Force 0.000010 0.000030 YES Maximum Displacement 0.008381 0.001000 NO RMS Displacement 0.000868 0.000600 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.777670 7.909366 0.420330 2 6 0 -6.746206 7.037005 0.399335 3 6 0 -7.563134 6.094424 0.361477 4 6 0 -8.284856 5.006679 0.336289 5 6 0 -8.846893 3.890824 0.326114 6 6 0 -9.278818 2.658286 0.318276 7 6 0 -9.542077 1.437126 0.317167 8 6 0 -9.649423 0.135458 0.322643 9 6 0 -9.591622 -1.112344 0.332966 10 6 0 -9.363690 -2.398249 0.349702 11 6 0 -8.987568 -3.589226 0.367747 12 6 0 -8.434774 -4.772313 0.388065 13 6 0 -7.755103 -5.820140 0.396214 14 6 0 -6.893919 -6.802328 0.388195 15 6 0 -5.932167 -7.597990 0.355592 16 6 0 -4.827805 -8.291391 0.316589 17 6 0 -3.706674 -8.835402 0.273310 18 6 0 -2.480434 -9.272426 0.195069 19 6 0 -1.266617 -9.549741 0.109341 20 6 0 0.033159 -9.659349 0.043120 21 6 0 1.279984 -9.594698 -0.002729 22 6 0 2.561727 -9.347348 -0.049594 23 6 0 3.744437 -8.947672 -0.091518 24 6 0 4.911815 -8.363398 -0.135452 25 6 0 5.941921 -7.658024 -0.174243 26 6 0 6.909402 -6.781235 -0.210684 27 6 0 7.711786 -5.824402 -0.240272 28 6 0 8.411595 -4.721762 -0.267667 29 6 0 8.932495 -3.586471 -0.288120 30 6 0 9.315445 -2.338139 -0.322795 31 6 0 9.513697 -1.107243 -0.382166 32 6 0 9.574350 0.194241 -0.440472 33 6 0 9.508086 1.438797 -0.469803 34 6 0 9.314583 2.728512 -0.492952 35 6 0 8.982672 3.931970 -0.502243 36 6 0 8.447138 5.123063 -0.475800 37 6 0 7.777716 6.176227 -0.422355 38 6 0 6.935743 7.171482 -0.344432 39 6 0 6.011545 8.007573 -0.260826 40 6 0 4.937737 8.744796 -0.167042 41 6 0 3.825839 9.306304 -0.073379 42 6 0 2.596633 9.735631 0.027322 43 6 0 1.376167 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4.347010 2.867627 72 6 0 10.153798 3.956107 2.790485 73 8 0 6.539006 3.906180 2.995331 74 8 0 8.876654 -2.837899 -4.591363 75 6 0 12.852687 -3.209894 -1.865117 76 6 0 11.295506 1.329330 -3.429718 77 6 0 11.230925 4.991624 2.608230 78 6 0 9.786709 0.164111 2.996233 79 8 0 4.081859 0.349472 -1.755318 80 6 0 7.836521 -2.107756 -5.234301 81 6 0 5.436993 3.008053 3.076884 82 6 0 6.886144 -1.422533 -4.278346 83 6 0 5.059660 -0.203694 -2.562282 84 6 0 6.943807 -1.650404 -2.905441 85 6 0 6.044634 -1.037077 -2.042031 86 6 0 4.980623 0.032961 -3.930795 87 6 0 5.899784 -0.572156 -4.779919 88 6 0 4.486693 0.963301 -0.582871 89 6 0 5.130954 2.284727 1.784260 90 6 0 3.781361 0.672360 0.579926 91 6 0 4.112985 1.330238 1.758705 92 6 0 5.818470 2.567176 0.606333 93 6 0 5.511278 1.903839 -0.575143 94 6 0 -5.742435 9.527491 -5.218883 95 6 0 -5.836948 9.489618 -3.824206 96 6 0 -6.915416 10.222790 -3.108012 97 6 0 -7.373149 11.457215 -3.577995 98 7 0 -7.401023 9.651193 -1.995286 99 6 0 -8.354464 10.292707 -1.309270 100 6 0 -8.869702 11.527802 -1.714590 101 6 0 -8.367949 12.114621 -2.867442 102 6 0 -4.712422 8.828024 -5.833467 103 6 0 -3.813590 8.121168 -5.047246 104 6 0 -3.979829 8.131205 -3.658614 105 7 0 -4.974108 8.803220 -3.064139 106 6 0 -8.849789 9.634714 -0.066320 107 6 0 -3.062902 7.377957 -2.760474 108 6 0 -1.735050 7.802847 -2.582976 109 6 0 -0.918056 7.122283 -1.688453 110 6 0 -1.407998 6.038292 -0.963343 111 6 0 -2.718936 5.606301 -1.147910 112 6 0 -3.549852 6.268764 -2.053266 113 6 0 -8.329150 10.020434 1.175821 114 6 0 -8.755817 9.372211 2.337898 115 6 0 -9.701347 8.353924 2.257605 116 6 0 -10.226276 7.981093 1.018979 117 6 0 -9.802598 8.607120 -0.146873 118 8 0 -10.170628 7.640912 3.326667 119 8 0 -0.517489 5.479494 -0.085100 120 6 0 -1.196740 9.015239 -3.297300 121 6 0 -4.950867 5.767940 -2.278520 122 6 0 -10.320280 8.148062 -1.482038 123 6 0 -7.290389 11.105043 1.270928 124 8 0 -4.150852 6.360269 5.128608 125 6 0 -0.977953 4.474727 0.809677 126 6 0 -9.597021 7.882886 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--------------------------------------------------------------------- SCF Done: -7466.003515451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 34 Item Value Threshold Converged? Energy change -0.000002 0.000001 NO Maximum Force 0.000055 0.000100 YES RMS Force 0.000009 0.000030 YES Maximum Displacement 0.008478 0.001000 NO RMS Displacement 0.000723 0.000600 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.778420 7.909629 0.421982 2 6 0 -6.746882 7.037213 0.399985 3 6 0 -7.563559 6.094479 0.361230 4 6 0 -8.285104 5.006630 0.335155 5 6 0 -8.847245 3.890845 0.324280 6 6 0 -9.279308 2.658353 0.316151 7 6 0 -9.542833 1.437268 0.314949 8 6 0 -9.650265 0.135599 0.320372 9 6 0 -9.592571 -1.112192 0.330664 10 6 0 -9.364659 -2.398109 0.347462 11 6 0 -8.988430 -3.589042 0.365741 12 6 0 -8.435756 -4.772190 0.386491 13 6 0 -7.755876 -5.819886 0.395134 14 6 0 -6.894538 -6.801951 0.387713 15 6 0 -5.932671 -7.597501 0.355577 16 6 0 -4.828109 -8.290606 0.316969 17 6 0 -3.706889 -8.834464 0.274079 18 6 0 -2.480470 -9.271040 0.196035 19 6 0 -1.266624 -9.548205 0.110469 20 6 0 0.033167 -9.657749 0.044283 21 6 0 1.279973 -9.593238 -0.001714 22 6 0 2.561755 -9.346043 -0.048855 23 6 0 3.744526 -8.946631 -0.091044 24 6 0 4.912021 -8.362553 -0.135168 25 6 0 5.942185 -7.657310 -0.174179 26 6 0 6.909830 -6.780684 -0.210974 27 6 0 7.712266 -5.823928 -0.240977 28 6 0 8.412262 -4.721403 -0.268882 29 6 0 8.933439 -3.586266 -0.289875 30 6 0 9.316495 -2.337974 -0.324971 31 6 0 9.514715 -1.107087 -0.384499 32 6 0 9.575023 0.194410 -0.442810 33 6 0 9.508582 1.438966 -0.472034 34 6 0 9.315264 2.728709 -0.495116 35 6 0 8.983343 3.932171 -0.504135 36 6 0 8.447468 5.123089 -0.476757 37 6 0 7.777712 6.175988 -0.422285 38 6 0 6.935457 7.170927 -0.343316 39 6 0 6.011178 8.006823 -0.258743 40 6 0 4.937324 8.743855 -0.163913 41 6 0 3.825441 9.305210 -0.069414 42 6 0 2.596274 9.734553 0.031870 43 6 0 1.375849 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2.520217 207 1 0 11.937466 4.994739 3.444980 208 1 0 11.813963 4.787341 1.700636 209 1 0 8.886092 -0.448350 2.907699 210 1 0 10.475957 -0.118972 2.192065 211 1 0 10.278499 -0.084708 3.943314 212 1 0 14.615542 -0.577692 -3.540237 213 1 0 16.435251 0.573677 -2.254177 214 1 0 15.920784 1.462132 0.014071 215 1 0 15.459918 0.885810 2.194762 216 1 0 14.775298 1.765046 4.421682 217 1 0 12.422196 2.573962 4.728637 218 1 0 6.600851 3.317555 0.606491 219 1 0 6.055922 2.121510 -1.492080 220 1 0 3.569098 1.093372 2.668646 221 1 0 2.988646 -0.067782 0.546821 222 1 0 -0.534963 -8.659288 2.597975 223 1 0 -0.840861 -6.467949 1.482718 224 1 0 -2.269679 -4.793161 5.158701 225 1 0 -2.017300 -7.006709 6.266575 226 1 0 -7.616031 -5.188812 -2.802163 227 1 0 -3.375603 -5.839090 -2.704669 228 1 0 7.342591 1.284656 3.042164 229 1 0 8.548479 5.396467 2.820334 230 1 0 9.314518 -0.134645 -4.522582 231 1 0 10.674769 -4.015248 -3.294975 232 1 0 4.590682 3.646115 3.350676 233 1 0 5.588993 2.289957 3.896147 234 1 0 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-0.817969 -13.639607 0.807864 262 1 0 -2.431906 -14.377185 0.827505 263 1 0 -0.346980 -12.146269 2.573494 264 1 0 -3.415048 -9.675086 4.275072 265 1 0 -0.655033 -2.904316 0.740823 266 1 0 -1.737989 -2.526304 -1.465098 267 1 0 -3.981032 -5.313814 1.963127 268 1 0 -5.083645 -4.901000 -0.213059 269 1 0 -5.155594 -14.269831 2.169712 270 1 0 -6.875648 -15.156951 0.574330 271 1 0 -7.304169 -13.910754 -1.538328 272 1 0 -6.449204 -13.346957 -3.601257 273 1 0 -6.838690 -11.950025 -5.625333 274 1 0 -6.577685 -9.463519 -5.445236 275 1 0 -3.470726 -3.704464 -3.156111 276 1 0 -4.333572 -2.342472 -2.426951 277 1 0 -0.170015 -9.258890 5.850454 278 1 0 -1.915334 -9.551452 5.843966 279 1 0 -6.125176 -11.398372 3.244633 280 1 0 -5.600737 -9.719840 3.471965 281 1 0 -5.889961 -10.358374 1.841915 282 1 0 -1.483763 3.658180 0.264679 283 1 0 -0.066986 4.051475 1.245595 284 1 0 -9.713447 8.942832 4.883183 285 1 0 -10.235439 7.299787 5.290629 --------------------------------------------------------------------- SCF Done: -7466.003516747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 35 Item Value Threshold Converged? Energy change -0.000001 0.000001 NO Maximum Force 0.000040 0.000100 YES RMS Force 0.000008 0.000030 YES Maximum Displacement 0.009269 0.001000 NO RMS Displacement 0.000779 0.000600 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.778846 7.910997 0.423863 2 6 0 -6.747060 7.038299 0.400879 3 6 0 -7.563211 6.095178 0.361268 4 6 0 -8.284411 5.007111 0.334402 5 6 0 -8.846572 3.891362 0.322992 6 6 0 -9.278820 2.658930 0.314851 7 6 0 -9.542745 1.437948 0.313828 8 6 0 -9.650399 0.136289 0.319403 9 6 0 -9.592979 -1.111499 0.329662 10 6 0 -9.365281 -2.397463 0.346343 11 6 0 -8.989097 -3.588399 0.364655 12 6 0 -8.436754 -4.771703 0.385657 13 6 0 -7.756889 -5.819405 0.394655 14 6 0 -6.895455 -6.801400 0.387720 15 6 0 -5.933514 -7.596874 0.355997 16 6 0 -4.828821 -8.289798 0.317735 17 6 0 -3.707565 -8.833589 0.275168 18 6 0 -2.480914 -9.269547 0.197142 19 6 0 -1.267039 -9.546456 0.111519 20 6 0 0.032780 -9.655741 0.045070 21 6 0 1.279546 -9.591295 -0.001475 22 6 0 2.561361 -9.344283 -0.049399 23 6 0 3.744229 -8.945294 -0.092169 24 6 0 4.911910 -8.361530 -0.136547 25 6 0 5.942168 -7.656473 -0.175715 26 6 0 6.910067 -6.780095 -0.212804 27 6 0 7.712661 -5.823511 -0.243242 28 6 0 8.412919 -4.721140 -0.271646 29 6 0 8.934516 -3.586222 -0.292982 30 6 0 9.317662 -2.337949 -0.328177 31 6 0 9.515697 -1.107033 -0.387556 32 6 0 9.575672 0.194492 -0.445555 33 6 0 9.509058 1.439057 -0.474358 34 6 0 9.315981 2.728847 -0.497068 35 6 0 8.984168 3.932343 -0.505608 36 6 0 8.448237 5.123221 -0.477312 37 6 0 7.778230 6.175914 -0.421922 38 6 0 6.935603 7.170474 -0.342049 39 6 0 6.011193 8.006130 -0.256634 40 6 0 4.937250 8.742926 -0.160887 41 6 0 3.825429 9.304241 -0.065684 42 6 0 2.596337 9.733741 0.036070 43 6 0 1.375987 9.983384 0.132850 44 6 0 0.076400 10.071416 0.225650 45 6 0 -1.166693 9.969434 0.292886 46 6 0 -2.439924 9.684832 0.343486 47 6 0 -3.604812 9.236442 0.376067 48 6 0 -4.755672 8.623614 0.410032 49 6 0 15.164763 0.928980 -0.555661 50 6 0 13.876380 0.754864 -0.040599 51 6 0 13.518586 1.259600 1.312962 52 6 0 14.458363 1.272857 2.348429 53 7 0 12.259337 1.687625 1.481288 54 6 0 11.888576 2.145739 2.683203 55 6 0 12.769512 2.200262 3.767377 56 6 0 14.071776 1.753255 3.592241 57 6 0 15.446624 0.444124 -1.825471 58 6 0 14.442142 -0.191078 -2.542185 59 6 0 13.177843 -0.316206 -1.959337 60 7 0 12.903997 0.142964 -0.732538 61 6 0 10.471633 2.587719 2.820429 62 6 0 12.055726 -0.964029 -2.697957 63 6 0 11.902821 -2.358808 -2.661237 64 6 0 10.828483 -2.941389 -3.321632 65 6 0 9.901555 -2.151919 -4.003296 66 6 0 10.048478 -0.768020 -4.035232 67 6 0 11.132376 -0.168316 -3.388257 68 6 0 9.455424 1.629254 2.932262 69 6 0 8.121256 2.038439 2.996780 70 6 0 7.809200 3.394724 2.959760 71 6 0 8.824629 4.346499 2.864478 72 6 0 10.155193 3.955590 2.787740 73 8 0 6.540211 3.905291 2.990282 74 8 0 8.878839 -2.842422 -4.594779 75 6 0 12.853362 -3.211646 -1.865797 76 6 0 11.297304 1.325870 -3.436299 77 6 0 11.232307 4.991332 2.606437 78 6 0 9.787928 0.163522 2.990997 79 8 0 4.084559 0.346396 -1.759829 80 6 0 7.838585 -2.112842 -5.238098 81 6 0 5.438536 3.006914 3.071608 82 6 0 6.888457 -1.426839 -4.282433 83 6 0 5.062270 -0.207069 -2.566686 84 6 0 6.945619 -1.654764 -2.909508 85 6 0 6.046709 -1.041021 -2.046206 86 6 0 4.983707 0.029707 -3.935153 87 6 0 5.902746 -0.575842 -4.784164 88 6 0 4.489487 0.960422 -0.587530 89 6 0 5.133217 2.282859 1.779191 90 6 0 3.785047 0.668927 0.575607 91 6 0 4.116256 1.327287 1.754235 92 6 0 5.820117 2.565653 0.601068 93 6 0 5.513232 1.901914 -0.580301 94 6 0 -5.728601 9.534661 -5.214808 95 6 0 -5.827074 9.494280 -3.820466 96 6 0 -6.907659 10.226255 -3.105976 97 6 0 -7.364095 11.461407 -3.575402 98 7 0 -7.396372 9.652897 -1.995595 99 6 0 -8.351693 10.293434 -1.311320 100 6 0 -8.866171 11.528918 -1.716446 101 6 0 -8.361191 12.117560 -2.866986 102 6 0 -4.697560 8.835202 -5.827585 103 6 0 -3.801716 8.125934 -5.040114 104 6 0 -3.971718 8.133883 -3.651990 105 7 0 -4.966940 8.806007 -3.059034 106 6 0 -8.850277 9.634622 -0.070129 107 6 0 -3.058336 7.377784 -2.752637 108 6 0 -1.729906 7.799315 -2.571894 109 6 0 -0.916463 7.115998 -1.676075 110 6 0 -1.410614 6.032689 -0.952987 111 6 0 -2.722213 5.604011 -1.140771 112 6 0 -3.549505 6.269111 -2.047427 113 6 0 -8.334179 10.021192 1.173734 114 6 0 -8.764242 9.373112 2.334616 115 6 0 -9.708996 8.354288 2.251473 116 6 0 -10.229156 7.980443 1.011231 117 6 0 -9.802012 8.606311 -0.153466 118 8 0 -10.182056 7.642025 3.319336 119 8 0 -0.523620 5.470827 -0.073252 120 6 0 -1.186800 9.010826 -3.284149 121 6 0 -4.951017 5.771364 -2.276399 122 6 0 -10.315181 8.146490 -1.490143 123 6 0 -7.296765 11.106844 1.272000 124 8 0 -4.166093 6.362534 5.131595 125 6 0 -0.988822 4.467264 0.820286 126 6 0 -9.611726 7.883466 4.605830 127 6 0 -1.879348 4.991907 1.925170 128 6 0 -3.451121 5.897732 4.033931 129 6 0 -2.083120 6.357210 2.116180 130 6 0 -2.877845 6.813031 3.161981 131 6 0 -3.256732 4.532527 3.866052 132 6 0 -2.478368 4.086633 2.803290 133 6 0 -5.487840 6.702451 4.942058 134 6 0 -8.167727 7.454600 4.723235 135 6 0 -6.036842 7.588907 5.867370 136 6 0 -7.366360 7.967448 5.744982 137 6 0 -7.607277 6.552862 3.824445 138 6 0 -6.269944 6.182909 3.914160 139 6 0 -6.371580 -12.265795 -3.546222 140 6 0 -6.024820 -11.631458 -2.348976 141 6 0 -5.803622 -12.412160 -1.101472 142 6 0 -6.539788 -13.572376 -0.842009 143 7 0 -4.886414 -11.937397 -0.245254 144 6 0 -4.672484 -12.598051 0.898661 145 6 0 -5.360655 -13.768946 1.229638 146 6 0 -6.308543 -14.258572 0.342206 147 6 0 -6.577286 -11.486477 -4.676758 148 6 0 -6.431495 -10.109416 -4.582677 149 6 0 -6.071378 -9.554627 -3.351066 150 7 0 -5.874841 -10.302980 -2.258648 151 6 0 -3.664015 -12.018341 1.832173 152 6 0 -5.873087 -8.086750 -3.192229 153 6 0 -6.982003 -7.229190 -3.110669 154 6 0 -6.776220 -5.872098 -2.896432 155 6 0 -5.485563 -5.364546 -2.750380 156 6 0 -4.384183 -6.211674 -2.843188 157 6 0 -4.573329 -7.576896 -3.068073 158 6 0 -4.057125 -11.038880 2.753255 159 6 0 -3.105757 -10.461881 3.599074 160 6 0 -1.778751 -10.877109 3.534838 161 6 0 -1.392286 -11.855483 2.617797 162 6 0 -2.323187 -12.426336 1.759044 163 8 0 -0.769535 -10.387588 4.318926 164 8 0 -5.417577 -4.021851 -2.495239 165 6 0 -8.385256 -7.769087 -3.192102 166 6 0 -3.382471 -8.489547 -3.171196 167 6 0 -1.885755 -13.429965 0.727273 168 6 0 -5.493536 -10.600223 2.835477 169 8 0 -1.656979 -4.242686 2.711303 170 6 0 -4.140049 -3.416087 -2.330026 171 6 0 -1.053058 -9.307324 5.203707 172 6 0 -3.488196 -3.694240 -0.993323 173 6 0 -2.258016 -4.124938 1.469935 174 6 0 -4.108857 -4.471293 -0.018216 175 6 0 -3.496774 -4.700084 1.208321 176 6 0 -1.623532 -3.339966 0.512989 177 6 0 -2.240147 -3.134205 -0.715378 178 6 0 -1.569418 -5.506635 3.265942 179 6 0 -1.258381 -7.983231 4.503692 180 6 0 -1.896992 -5.648859 4.610148 181 6 0 -1.747405 -6.889722 5.218994 182 6 0 -0.929766 -7.817091 3.160233 183 6 0 -1.093787 -6.589127 2.532476 184 1 0 -1.871909 9.860906 -3.194996 185 1 0 -0.220804 9.302288 -2.863980 186 1 0 -1.044162 8.823728 -4.354495 187 1 0 -11.123781 7.420852 -1.373120 188 1 0 -10.685801 8.986537 -2.088133 189 1 0 -9.508578 7.677415 -2.065914 190 1 0 10.419450 1.805528 -3.876739 191 1 0 11.450570 1.739188 -2.434170 192 1 0 12.173986 1.602879 -4.034953 193 1 0 12.576014 -4.266953 -1.923361 194 1 0 13.884483 -3.106808 -2.221676 195 1 0 12.847691 -2.909669 -0.811827 196 1 0 -3.338533 -8.964070 -4.159120 197 1 0 -2.450299 -7.941461 -3.012176 198 1 0 -3.441876 -9.295030 -2.432732 199 1 0 -8.612859 -8.158183 -4.191094 200 1 0 -8.524583 -8.596875 -2.487762 201 1 0 -9.115588 -6.990503 -2.958049 202 1 0 5.845610 -0.382698 -5.853824 203 1 0 7.698309 -2.323362 -2.507838 204 1 0 6.100287 -1.216390 -0.975574 205 1 0 4.208098 0.686284 -4.316336 206 1 0 10.800928 5.991753 2.522114 207 1 0 11.939114 4.992979 3.443678 208 1 0 11.813258 4.788343 1.699239 209 1 0 8.886488 -0.448669 2.904637 210 1 0 10.476360 -0.119218 2.189115 211 1 0 10.278864 -0.085288 3.940390 212 1 0 14.616325 -0.577552 -3.542371 213 1 0 16.435669 0.574093 -2.255965 214 1 0 15.920744 1.462085 0.012283 215 1 0 15.460055 0.884602 2.192911 216 1 0 14.775649 1.763801 4.419804 217 1 0 12.422540 2.573174 4.726782 218 1 0 6.601320 3.316889 0.603433 219 1 0 6.057077 2.120281 -1.494795 220 1 0 3.571003 1.091240 2.666224 221 1 0 2.991159 -0.070478 0.544530 222 1 0 -0.537899 -8.656981 2.597737 223 1 0 -0.844760 -6.465821 1.482372 224 1 0 -2.268669 -4.789903 5.159701 225 1 0 -2.015289 -7.003134 6.267833 226 1 0 -7.616181 -5.189847 -2.803358 227 1 0 -3.375415 -5.837968 -2.704937 228 1 0 7.343098 1.284206 3.038981 229 1 0 8.548978 5.396180 2.819704 230 1 0 9.316124 -0.136510 -4.525959 231 1 0 10.675914 -4.016582 -3.296038 232 1 0 4.590945 3.645262 3.347298 233 1 0 5.589249 2.289482 3.893505 234 1 0 8.259331 -1.391967 -5.956324 235 1 0 7.299395 -2.871390 -5.817802 236 1 0 -1.619276 7.072276 1.444839 237 1 0 -3.046202 7.875056 3.314062 238 1 0 -2.328206 3.017651 2.664511 239 1 0 -3.714512 3.836693 4.562431 240 1 0 -5.841407 5.500182 3.187537 241 1 0 -5.406803 7.984569 6.657588 242 1 0 -8.218283 6.146025 3.025803 243 1 0 -7.781122 8.682425 6.453172 244 1 0 -10.955824 7.173720 0.973879 245 1 0 -8.320874 9.650572 3.284108 246 1 0 -9.644256 12.007196 -1.128492 247 1 0 -8.730691 13.082516 -3.202789 248 1 0 -6.923932 11.913645 -4.458650 249 1 0 -6.462510 10.072185 -5.807197 250 1 0 -4.604000 8.831213 -6.910040 251 1 0 -2.990952 7.554637 -5.482521 252 1 0 -5.686518 6.561446 -2.102285 253 1 0 -5.077196 5.437890 -3.313924 254 1 0 -5.181586 4.930278 -1.617451 255 1 0 0.106129 7.436716 -1.498241 256 1 0 -3.129472 4.773258 -0.575015 257 1 0 -7.729488 12.091787 1.059090 258 1 0 -6.858668 11.138907 2.272903 259 1 0 -6.490377 10.948388 0.547597 260 1 0 -2.088951 -13.053652 -0.282292 261 1 0 -0.816137 -13.637283 0.809545 262 1 0 -2.429675 -14.375750 0.829714 263 1 0 -0.345814 -12.143943 2.575701 264 1 0 -3.414897 -9.673405 4.276438 265 1 0 -0.656797 -2.902357 0.740789 266 1 0 -1.739246 -2.524896 -1.465421 267 1 0 -3.982793 -5.311888 1.962888 268 1 0 -5.084949 -4.899635 -0.213590 269 1 0 -5.153237 -14.269213 2.171320 270 1 0 -6.872425 -15.157453 0.575599 271 1 0 -7.301441 -13.911433 -1.537072 272 1 0 -6.446790 -13.347369 -3.599796 273 1 0 -6.834791 -11.951267 -5.624449 274 1 0 -6.573856 -9.464618 -5.445101 275 1 0 -3.471335 -3.703627 -3.156585 276 1 0 -4.334938 -2.341826 -2.428007 277 1 0 -0.169819 -9.255040 5.851302 278 1 0 -1.914845 -9.548420 5.845160 279 1 0 -6.123946 -11.398250 3.246897 280 1 0 -5.600378 -9.719325 3.473737 281 1 0 -5.889949 -10.358324 1.843907 282 1 0 -1.489122 3.655489 0.269925 283 1 0 -0.073234 4.046859 1.252737 284 1 0 -9.720616 8.944498 4.880098 285 1 0 -10.244125 7.301727 5.286693 --------------------------------------------------------------------- SCF Done: -7466.003518274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 36 Item Value Threshold Converged? Energy change -0.000002 0.000001 NO Maximum Force 0.000051 0.000100 YES RMS Force 0.000009 0.000030 YES Maximum Displacement 0.012090 0.001000 NO RMS Displacement 0.000859 0.000600 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.779800 7.912199 0.426460 2 6 0 -6.747840 7.039317 0.402644 3 6 0 -7.563488 6.095823 0.362220 4 6 0 -8.284442 5.007609 0.334487 5 6 0 -8.846541 3.891843 0.322416 6 6 0 -9.278952 2.659463 0.314072 7 6 0 -9.543224 1.438557 0.313105 8 6 0 -9.651135 0.136912 0.318798 9 6 0 -9.593996 -1.110889 0.329104 10 6 0 -9.366539 -2.396901 0.345814 11 6 0 -8.990398 -3.587851 0.364235 12 6 0 -8.438170 -4.771209 0.385471 13 6 0 -7.758277 -5.818896 0.394756 14 6 0 -6.896548 -6.800652 0.388167 15 6 0 -5.934367 -7.595846 0.356651 16 6 0 -4.829469 -8.288482 0.318540 17 6 0 -3.708095 -8.832040 0.276189 18 6 0 -2.481190 -9.267320 0.198069 19 6 0 -1.267251 -9.543871 0.112355 20 6 0 0.032600 -9.652831 0.045738 21 6 0 1.279339 -9.588446 -0.001169 22 6 0 2.561216 -9.341792 -0.049604 23 6 0 3.744274 -8.943453 -0.092763 24 6 0 4.912256 -8.360274 -0.137360 25 6 0 5.942764 -7.655616 -0.176713 26 6 0 6.911055 -6.779666 -0.214108 27 6 0 7.714024 -5.823422 -0.244928 28 6 0 8.414595 -4.721250 -0.273789 29 6 0 8.936543 -3.586510 -0.295517 30 6 0 9.319620 -2.338215 -0.330965 31 6 0 9.517318 -1.107260 -0.390485 32 6 0 9.577045 0.194278 -0.448502 33 6 0 9.510150 1.438831 -0.477068 34 6 0 9.316803 2.728593 -0.499599 35 6 0 8.984821 3.932039 -0.507896 36 6 0 8.449041 5.122981 -0.478966 37 6 0 7.778849 6.175525 -0.422882 38 6 0 6.935707 7.169594 -0.342278 39 6 0 6.010949 8.004798 -0.256200 40 6 0 4.936755 8.741130 -0.159687 41 6 0 3.824936 9.302321 -0.063753 42 6 0 2.595909 9.731865 0.038696 43 6 0 1.375658 9.981722 0.136134 44 6 0 0.076139 10.070271 0.229553 45 6 0 -1.166975 9.968821 0.297125 46 6 0 -2.440347 9.684820 0.347734 47 6 0 -3.605552 9.237263 0.379915 48 6 0 -4.756625 8.624779 0.413265 49 6 0 15.166000 0.928530 -0.556885 50 6 0 13.877487 0.754147 -0.042190 51 6 0 13.519387 1.258808 1.311282 52 6 0 14.458973 1.271878 2.346934 53 7 0 12.260108 1.686952 1.479388 54 6 0 11.889188 2.144960 2.681330 55 6 0 12.769935 2.199179 3.765679 56 6 0 14.072154 1.752107 3.590741 57 6 0 15.448300 0.443920 -1.826660 58 6 0 14.444137 -0.191348 -2.543729 59 6 0 13.179790 -0.317038 -1.961178 60 7 0 12.905399 0.141962 -0.734365 61 6 0 10.472240 2.586900 2.818374 62 6 0 12.058143 -0.965244 -2.700129 63 6 0 11.905292 -2.359995 -2.662859 64 6 0 10.831255 -2.942891 -3.323492 65 6 0 9.904570 -2.153773 -4.005899 66 6 0 10.051350 -0.769873 -4.038227 67 6 0 11.134948 -0.169853 -3.391021 68 6 0 9.456114 1.628260 2.929538 69 6 0 8.121878 2.037261 2.993883 70 6 0 7.809635 3.393493 2.957256 71 6 0 8.825021 4.345457 2.862885 72 6 0 10.155657 3.954753 2.786364 73 8 0 6.540589 3.903804 2.987378 74 8 0 8.882225 -2.844592 -4.597597 75 6 0 12.855355 -3.212470 -1.866487 76 6 0 11.299682 1.324351 -3.439376 77 6 0 11.232661 4.990718 2.605700 78 6 0 9.788754 0.162555 2.987812 79 8 0 4.087224 0.342973 -1.762619 80 6 0 7.841753 -2.115380 -5.240941 81 6 0 5.439110 3.005237 3.068425 82 6 0 6.891541 -1.429425 -4.285337 83 6 0 5.065126 -0.210071 -2.569518 84 6 0 6.948592 -1.657552 -2.912417 85 6 0 6.049579 -1.044067 -2.049080 86 6 0 4.986735 0.026991 -3.937924 87 6 0 5.905857 -0.578378 -4.786991 88 6 0 4.491843 0.957359 -0.590435 89 6 0 5.134464 2.280686 1.776127 90 6 0 3.787474 0.665699 0.572717 91 6 0 4.118144 1.324438 1.751262 92 6 0 5.821293 2.563665 0.598024 93 6 0 5.515054 1.899426 -0.583251 94 6 0 -5.721473 9.535709 -5.212726 95 6 0 -5.822127 9.494818 -3.818542 96 6 0 -6.903701 10.226752 -3.105528 97 6 0 -7.359251 11.462137 -3.575293 98 7 0 -7.394200 9.653079 -1.996073 99 6 0 -8.350581 10.293542 -1.313115 100 6 0 -8.864368 11.529104 -1.718809 101 6 0 -8.357379 12.118148 -2.868260 102 6 0 -4.689858 8.835947 -5.824150 103 6 0 -3.795659 8.125842 -5.035591 104 6 0 -3.967708 8.133374 -3.647738 105 7 0 -4.963443 8.805921 -3.055959 106 6 0 -8.851199 9.634747 -0.072754 107 6 0 -3.056465 7.376062 -2.747298 108 6 0 -1.727519 7.795312 -2.565173 109 6 0 -0.916203 7.110704 -1.668338 110 6 0 -1.412997 6.028391 -0.945632 111 6 0 -2.725093 5.601830 -1.134910 112 6 0 -3.550242 6.268128 -2.042609 113 6 0 -8.337658 10.022088 1.171971 114 6 0 -8.769665 9.374327 2.332313 115 6 0 -9.713900 8.355129 2.247795 116 6 0 -10.231404 7.980462 1.006702 117 6 0 -9.802372 8.606040 -0.157472 118 8 0 -10.188960 7.643368 3.315093 119 8 0 -0.528001 5.465135 -0.064806 120 6 0 -1.181348 9.005679 -3.277049 121 6 0 -4.952112 5.772239 -2.273542 122 6 0 -10.313156 8.145732 -1.494891 123 6 0 -7.301073 11.108398 1.271843 124 8 0 -4.175150 6.366506 5.134873 125 6 0 -0.996011 4.462806 0.828613 126 6 0 -9.620761 7.885133 4.602478 127 6 0 -1.886760 4.989695 1.932235 128 6 0 -3.459523 5.899581 4.038537 129 6 0 -2.088173 6.355475 2.122301 130 6 0 -2.883364 6.813327 3.166866 131 6 0 -3.267571 4.533918 3.871527 132 6 0 -2.488723 4.085984 2.809997 133 6 0 -5.496911 6.705429 4.943996 134 6 0 -8.176878 7.456530 4.722106 135 6 0 -6.047066 7.592515 5.868057 136 6 0 -7.376600 7.970498 5.744155 137 6 0 -7.615287 6.554174 3.824671 138 6 0 -6.277945 6.184675 3.915886 139 6 0 -6.369664 -12.265553 -3.545256 140 6 0 -6.023523 -11.630810 -2.348037 141 6 0 -5.802142 -12.411243 -1.100433 142 6 0 -6.537228 -13.572190 -0.841148 143 7 0 -4.885414 -11.935687 -0.244086 144 6 0 -4.670770 -12.596454 0.899666 145 6 0 -5.357979 -13.767970 1.230485 146 6 0 -6.305363 -14.258337 0.342945 147 6 0 -6.575074 -11.486645 -4.676101 148 6 0 -6.429659 -10.109530 -4.582410 149 6 0 -6.070471 -9.554269 -3.350751 150 7 0 -5.874169 -10.302206 -2.257967 151 6 0 -3.662450 -12.016420 1.833084 152 6 0 -5.872746 -8.086291 -3.192225 153 6 0 -6.982005 -7.229168 -3.110821 154 6 0 -6.776724 -5.871957 -2.896771 155 6 0 -5.486271 -5.363921 -2.750683 156 6 0 -4.384554 -6.210616 -2.843419 157 6 0 -4.573183 -7.575936 -3.068163 158 6 0 -4.055743 -11.036978 2.754133 159 6 0 -3.104398 -10.459571 3.599728 160 6 0 -1.777270 -10.874353 3.535334 161 6 0 -1.390688 -11.852907 2.618513 162 6 0 -2.321533 -12.424100 1.759924 163 8 0 -0.768072 -10.384199 4.318979 164 8 0 -5.418772 -4.021177 -2.495662 165 6 0 -8.385040 -7.769650 -3.191874 166 6 0 -3.381962 -8.488139 -3.171264 167 6 0 -1.883885 -13.427727 0.728240 168 6 0 -5.492397 -10.599256 2.837101 169 8 0 -1.658677 -4.239712 2.711157 170 6 0 -4.141491 -3.414913 -2.330636 171 6 0 -1.051748 -9.303964 5.203635 172 6 0 -3.489699 -3.692508 -0.993769 173 6 0 -2.259580 -4.122368 1.469682 174 6 0 -4.110175 -4.469594 -0.018561 175 6 0 -3.498122 -4.697950 1.208054 176 6 0 -1.625238 -3.337451 0.512623 177 6 0 -2.241809 -3.132123 -0.715851 178 6 0 -1.570318 -5.503571 3.265828 179 6 0 -1.257854 -7.980017 4.503598 180 6 0 -1.896068 -5.645550 4.610499 181 6 0 -1.745805 -6.886316 5.219352 182 6 0 -0.930714 -7.814048 3.159764 183 6 0 -1.095477 -6.586182 2.532007 184 1 0 -1.865612 9.856647 -3.190033 185 1 0 -0.215930 9.296226 -2.854937 186 1 0 -1.036569 8.817574 -4.346937 187 1 0 -11.121897 7.420056 -1.379128 188 1 0 -10.682852 8.985658 -2.093632 189 1 0 -9.505536 7.676670 -2.069238 190 1 0 10.421728 1.803743 -3.879913 191 1 0 11.452707 1.737863 -2.437288 192 1 0 12.176356 1.601408 -4.038004 193 1 0 12.579186 -4.268015 -1.925184 194 1 0 13.886949 -3.106251 -2.220571 195 1 0 12.847677 -2.911096 -0.812342 196 1 0 -3.337822 -8.962614 -4.159202 197 1 0 -2.450023 -7.939658 -3.012249 198 1 0 -3.441058 -9.293648 -2.432802 199 1 0 -8.612344 -8.160086 -4.190401 200 1 0 -8.524134 -8.596620 -2.486508 201 1 0 -9.115663 -6.991048 -2.958805 202 1 0 5.848925 -0.384890 -5.856600 203 1 0 7.701239 -2.326253 -2.510845 204 1 0 6.103115 -1.219578 -0.978468 205 1 0 4.211009 0.683468 -4.319048 206 1 0 10.801363 5.991409 2.524326 207 1 0 11.941082 4.990367 3.441551 208 1 0 11.811905 4.789470 1.696994 209 1 0 8.887377 -0.449691 2.901182 210 1 0 10.477266 -0.119909 2.185908 211 1 0 10.279643 -0.086459 3.937178 212 1 0 14.618702 -0.577732 -3.543884 213 1 0 16.437387 0.574321 -2.256936 214 1 0 15.921779 1.461605 0.011349 215 1 0 15.460672 0.883581 2.191596 216 1 0 14.775886 1.762452 4.418431 217 1 0 12.422726 2.571883 4.725083 218 1 0 6.602225 3.315175 0.600338 219 1 0 6.058851 2.118176 -1.497683 220 1 0 3.572761 1.088327 2.663156 221 1 0 2.994242 -0.074401 0.541626 222 1 0 -0.539477 -8.653959 2.596866 223 1 0 -0.847483 -6.462897 1.481657 224 1 0 -2.266993 -4.786519 5.160446 225 1 0 -2.011983 -6.999377 6.268663 226 1 0 -7.616953 -5.189995 -2.804006 227 1 0 -3.375925 -5.836520 -2.705223 228 1 0 7.343857 1.282864 3.035718 229 1 0 8.549281 5.395143 2.818785 230 1 0 9.319208 -0.138545 -4.529507 231 1 0 10.678749 -4.018083 -3.297448 232 1 0 4.591207 3.643381 3.343645 233 1 0 5.589568 2.288030 3.890589 234 1 0 8.262209 -1.394520 -5.959359 235 1 0 7.302698 -2.874172 -5.820451 236 1 0 -1.622315 7.069341 1.451063 237 1 0 -3.049836 7.875752 3.318218 238 1 0 -2.340685 3.016635 2.671777 239 1 0 -3.727599 3.839343 4.567694 240 1 0 -5.848478 5.501509 3.190236 241 1 0 -5.417916 7.989022 6.658558 242 1 0 -8.225464 6.146557 3.025783 243 1 0 -7.792107 8.686234 6.451143 244 1 0 -10.957750 7.173496 0.968308 245 1 0 -8.328280 9.652469 3.282528 246 1 0 -9.643184 12.007455 -1.131880 247 1 0 -8.726487 13.083077 -3.204575 248 1 0 -6.917384 11.914685 -4.457525 249 1 0 -6.454271 10.073756 -5.806004 250 1 0 -4.594538 8.832331 -6.906456 251 1 0 -2.984665 7.554181 -5.477102 252 1 0 -5.686849 6.563335 -2.100907 253 1 0 -5.076925 5.438738 -3.311235 254 1 0 -5.184767 4.931553 -1.614832 255 1 0 0.106746 7.429753 -1.489545 256 1 0 -3.134349 4.771846 -0.569465 257 1 0 -7.734199 12.093201 1.059095 258 1 0 -6.863982 11.140146 2.273195 259 1 0 -6.493925 10.950905 0.548083 260 1 0 -2.087421 -13.051467 -0.281286 261 1 0 -0.814207 -13.634753 0.810332 262 1 0 -2.427549 -14.373655 0.830740 263 1 0 -0.344169 -12.141196 2.576478 264 1 0 -3.413772 -9.671179 4.277089 265 1 0 -0.658603 -2.899635 0.740423 266 1 0 -1.740945 -2.522861 -1.465958 267 1 0 -3.984090 -5.309667 1.962727 268 1 0 -5.085944 -4.898602 -0.214072 269 1 0 -5.149935 -14.268335 2.171977 270 1 0 -6.868684 -15.157570 0.576352 271 1 0 -7.298237 -13.912126 -1.536486 272 1 0 -6.444666 -13.347150 -3.598637 273 1 0 -6.831993 -11.951832 -5.623761 274 1 0 -6.571730 -9.465058 -5.445125 275 1 0 -3.472562 -3.702452 -3.157021 276 1 0 -4.336661 -2.340737 -2.428970 277 1 0 -0.168384 -9.251118 5.851031 278 1 0 -1.913167 -9.545388 5.845484 279 1 0 -6.121879 -11.397824 3.248896 280 1 0 -5.599421 -9.718535 3.475572 281 1 0 -5.889636 -10.357599 1.845811 282 1 0 -1.497186 3.651672 0.278101 283 1 0 -0.081714 4.040842 1.262294 284 1 0 -9.730189 8.946204 4.876399 285 1 0 -10.254194 7.303477 5.282446 --------------------------------------------------------------------- SCF Done: -7466.003519659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 37 Item Value Threshold Converged? Energy change -0.000001 0.000001 NO Maximum Force 0.000056 0.000100 YES RMS Force 0.000010 0.000030 YES Maximum Displacement 0.012384 0.001000 NO RMS Displacement 0.000895 0.000600 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.780493 7.914040 0.428791 2 6 0 -6.748310 7.040916 0.404221 3 6 0 -7.563413 6.096987 0.363078 4 6 0 -8.284069 5.008592 0.334607 5 6 0 -8.845971 3.892729 0.322040 6 6 0 -9.278413 2.660354 0.313702 7 6 0 -9.542958 1.439495 0.312960 8 6 0 -9.651177 0.137873 0.318877 9 6 0 -9.594412 -1.109956 0.329226 10 6 0 -9.367364 -2.396044 0.345864 11 6 0 -8.991411 -3.587060 0.364276 12 6 0 -8.439320 -4.770479 0.385639 13 6 0 -7.759511 -5.818222 0.395143 14 6 0 -6.897536 -6.799780 0.388856 15 6 0 -5.935130 -7.594710 0.357552 16 6 0 -4.830091 -8.287162 0.319599 17 6 0 -3.708641 -8.830571 0.277450 18 6 0 -2.481519 -9.265263 0.199222 19 6 0 -1.267513 -9.541480 0.113367 20 6 0 0.032365 -9.650049 0.046489 21 6 0 1.279080 -9.585632 -0.000919 22 6 0 2.560989 -9.339287 -0.050045 23 6 0 3.744239 -8.941572 -0.093698 24 6 0 4.912523 -8.359015 -0.138497 25 6 0 5.943342 -7.654814 -0.177979 26 6 0 6.912072 -6.779365 -0.215646 27 6 0 7.715527 -5.823540 -0.246880 28 6 0 8.416427 -4.721588 -0.276237 29 6 0 8.938664 -3.586985 -0.298339 30 6 0 9.321558 -2.338630 -0.333986 31 6 0 9.518810 -1.107612 -0.393570 32 6 0 9.578395 0.193941 -0.451550 33 6 0 9.511226 1.438474 -0.479849 34 6 0 9.317400 2.728180 -0.502178 35 6 0 8.985191 3.931552 -0.510249 36 6 0 8.449805 5.122675 -0.480862 37 6 0 7.779630 6.175210 -0.424321 38 6 0 6.936049 7.168874 -0.343255 39 6 0 6.010937 8.003644 -0.256732 40 6 0 4.936491 8.739526 -0.159633 41 6 0 3.824680 9.300653 -0.063080 42 6 0 2.595733 9.730263 0.040024 43 6 0 1.375596 9.980450 0.138173 44 6 0 0.076182 10.069710 0.232358 45 6 0 -1.166957 9.968863 0.300455 46 6 0 -2.440446 9.685412 0.351283 47 6 0 -3.605983 9.238697 0.383255 48 6 0 -4.757295 8.626602 0.416138 49 6 0 15.167311 0.928289 -0.557188 50 6 0 13.878608 0.753600 -0.043029 51 6 0 13.519912 1.258159 1.310271 52 6 0 14.459097 1.271035 2.346293 53 7 0 12.260514 1.686304 1.477959 54 6 0 11.889192 2.144229 2.679835 55 6 0 12.769566 2.198181 3.764527 56 6 0 14.071754 1.751051 3.590046 57 6 0 15.450161 0.444046 -1.826972 58 6 0 14.446430 -0.191372 -2.544464 59 6 0 13.181936 -0.317645 -1.962403 60 7 0 12.906882 0.141215 -0.735620 61 6 0 10.472191 2.586063 2.816321 62 6 0 12.060891 -0.966289 -2.701799 63 6 0 11.908260 -2.361041 -2.664137 64 6 0 10.834770 -2.944335 -3.325307 65 6 0 9.908345 -2.155614 -4.008549 66 6 0 10.054802 -0.771690 -4.041128 67 6 0 11.137898 -0.171280 -3.393413 68 6 0 9.456147 1.627212 2.926647 69 6 0 8.121815 2.035946 2.990620 70 6 0 7.809354 3.392134 2.954430 71 6 0 8.824673 4.344327 2.861143 72 6 0 10.155405 3.953895 2.784993 73 8 0 6.540230 3.902203 2.983853 74 8 0 8.886640 -2.846858 -4.600803 75 6 0 12.857827 -3.213104 -1.866779 76 6 0 11.302340 1.322964 -3.442082 77 6 0 11.232307 4.990086 2.605118 78 6 0 9.788967 0.161518 2.984447 79 8 0 4.090381 0.339095 -1.766422 80 6 0 7.845996 -2.118063 -5.244314 81 6 0 5.438880 3.003452 3.064395 82 6 0 6.895587 -1.432178 -4.288891 83 6 0 5.068609 -0.213454 -2.573240 84 6 0 6.952241 -1.660733 -2.915996 85 6 0 6.052948 -1.047565 -2.052756 86 6 0 4.990676 0.024089 -3.941580 87 6 0 5.910078 -0.580970 -4.790568 88 6 0 4.494458 0.953867 -0.594285 89 6 0 5.135269 2.278282 1.772207 90 6 0 3.789784 0.662116 0.568695 91 6 0 4.119519 1.321442 1.747142 92 6 0 5.822358 2.561401 0.594277 93 6 0 5.517020 1.896614 -0.586940 94 6 0 -5.715307 9.536759 -5.211008 95 6 0 -5.817765 9.495690 -3.816957 96 6 0 -6.899843 10.227995 -3.105221 97 6 0 -7.354519 11.463569 -3.575390 98 7 0 -7.391943 9.654185 -1.996486 99 6 0 -8.349085 10.294777 -1.314619 100 6 0 -8.861897 11.530581 -1.720743 101 6 0 -8.353456 12.119599 -2.869560 102 6 0 -4.683345 8.836493 -5.821266 103 6 0 -3.790605 8.125688 -5.031704 104 6 0 -3.964428 8.132957 -3.644071 105 7 0 -4.960433 8.806146 -3.053381 106 6 0 -8.851596 9.635937 -0.075058 107 6 0 -3.055169 7.374692 -2.742506 108 6 0 -1.725731 7.791871 -2.559192 109 6 0 -0.916433 7.106341 -1.661210 110 6 0 -1.415708 6.025143 -0.938520 111 6 0 -2.728239 5.600457 -1.129155 112 6 0 -3.551366 6.267599 -2.038065 113 6 0 -8.340347 10.023677 1.170500 114 6 0 -8.774335 9.376093 2.330227 115 6 0 -9.718306 8.356784 2.244267 116 6 0 -10.233361 7.981620 1.002296 117 6 0 -9.802385 8.606990 -0.161265 118 8 0 -10.195493 7.645420 3.310881 119 8 0 -0.532666 5.461254 -0.056123 120 6 0 -1.176724 9.000973 -3.271051 121 6 0 -4.953556 5.773347 -2.270839 122 6 0 -10.310874 8.146454 -1.499463 123 6 0 -7.304305 11.110352 1.272105 124 8 0 -4.185210 6.365657 5.139440 125 6 0 -1.002867 4.459309 0.836589 126 6 0 -9.629290 7.887105 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-0.812366 -13.632495 0.811571 262 1 0 -2.425728 -14.371359 0.831588 263 1 0 -0.342503 -12.138263 2.577054 264 1 0 -3.412548 -9.668789 4.277732 265 1 0 -0.660085 -2.897726 0.740419 266 1 0 -1.742131 -2.521843 -1.466329 267 1 0 -3.986122 -5.306471 1.963520 268 1 0 -5.087578 -4.896647 -0.213733 269 1 0 -5.147206 -14.267052 2.172967 270 1 0 -6.865121 -15.157536 0.577184 271 1 0 -7.295708 -13.912253 -1.535434 272 1 0 -6.441767 -13.347077 -3.597633 273 1 0 -6.828922 -11.952436 -5.623196 274 1 0 -6.570133 -9.465516 -5.445035 275 1 0 -3.473557 -3.701383 -3.157177 276 1 0 -4.338105 -2.339874 -2.429388 277 1 0 -0.167005 -9.247555 5.851141 278 1 0 -1.911648 -9.542545 5.845748 279 1 0 -6.119720 -11.397370 3.251037 280 1 0 -5.598526 -9.717725 3.477518 281 1 0 -5.889333 -10.356874 1.847800 282 1 0 -1.504342 3.648874 0.285321 283 1 0 -0.089598 4.036128 1.271346 284 1 0 -9.738660 8.948251 4.872825 285 1 0 -10.264084 7.305875 5.278232 --------------------------------------------------------------------- SCF Done: -7466.003521102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 38 Item Value Threshold Converged? Energy change -0.000001 0.000001 NO Maximum Force 0.000054 0.000100 YES RMS Force 0.000010 0.000030 YES Maximum Displacement 0.012921 0.001000 NO RMS Displacement 0.000936 0.000600 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.781361 7.915980 0.431136 2 6 0 -6.749046 7.042733 0.405816 3 6 0 -7.563731 6.098457 0.363968 4 6 0 -8.284137 5.009924 0.334779 5 6 0 -8.845745 3.893902 0.321766 6 6 0 -9.278025 2.661471 0.313514 7 6 0 -9.542651 1.440613 0.313053 8 6 0 -9.651105 0.139014 0.319209 9 6 0 -9.594665 -1.108843 0.329586 10 6 0 -9.368023 -2.395003 0.346113 11 6 0 -8.992255 -3.586086 0.364479 12 6 0 -8.440138 -4.769486 0.385933 13 6 0 -7.760356 -5.817242 0.395636 14 6 0 -6.898138 -6.798592 0.389652 15 6 0 -5.935503 -7.593248 0.358559 16 6 0 -4.830361 -8.285556 0.320758 17 6 0 -3.708854 -8.828866 0.278805 18 6 0 -2.481600 -9.263173 0.200486 19 6 0 -1.267541 -9.539164 0.114491 20 6 0 0.032346 -9.647421 0.047337 21 6 0 1.279048 -9.582943 -0.000594 22 6 0 2.560957 -9.336839 -0.050438 23 6 0 3.744370 -8.939626 -0.094604 24 6 0 4.912922 -8.357661 -0.139596 25 6 0 5.944100 -7.653965 -0.179200 26 6 0 6.913293 -6.779068 -0.217148 27 6 0 7.717318 -5.823719 -0.248831 28 6 0 8.418568 -4.722015 -0.278737 29 6 0 8.941018 -3.587506 -0.301291 30 6 0 9.323692 -2.339086 -0.337216 31 6 0 9.520521 -1.108015 -0.396908 32 6 0 9.580091 0.193543 -0.454904 33 6 0 9.512678 1.438050 -0.482976 34 6 0 9.318137 2.727654 -0.505156 35 6 0 8.985496 3.930891 -0.513045 36 6 0 8.450436 5.122151 -0.483238 37 6 0 7.780317 6.174702 -0.426314 38 6 0 6.936358 7.168018 -0.344888 39 6 0 6.010880 8.002349 -0.257994 40 6 0 4.936177 8.737770 -0.160340 41 6 0 3.824343 9.298780 -0.063149 42 6 0 2.595462 9.728370 0.040677 43 6 0 1.375447 9.978908 0.139651 44 6 0 0.076170 10.068964 0.234765 45 6 0 -1.166998 9.968795 0.303546 46 6 0 -2.440581 9.685893 0.354726 47 6 0 -3.606455 9.240007 0.386570 48 6 0 -4.758061 8.628435 0.419019 49 6 0 15.168916 0.928308 -0.557171 50 6 0 13.880038 0.753255 -0.043577 51 6 0 13.520569 1.257665 1.309530 52 6 0 14.459280 1.270700 2.345971 53 7 0 12.260980 1.685594 1.476657 54 6 0 11.889046 2.143548 2.678332 55 6 0 12.768959 2.197631 3.763424 56 6 0 14.071229 1.750645 3.589568 57 6 0 15.452394 0.444251 -1.826908 58 6 0 14.449132 -0.191449 -2.544778 59 6 0 13.184450 -0.318283 -1.963231 60 7 0 12.908760 0.140558 -0.736565 61 6 0 10.471886 2.585054 2.814006 62 6 0 12.064024 -0.967433 -2.703059 63 6 0 11.911758 -2.362217 -2.665069 64 6 0 10.838989 -2.946020 -3.326941 65 6 0 9.912827 -2.157771 -4.011113 66 6 0 10.058870 -0.773811 -4.043982 67 6 0 11.141302 -0.172908 -3.395590 68 6 0 9.455995 1.625909 2.923397 69 6 0 8.121522 2.034230 2.986800 70 6 0 7.808730 3.390358 2.950920 71 6 0 8.823873 4.342864 2.858795 72 6 0 10.154748 3.952840 2.783190 73 8 0 6.539474 3.900118 2.979760 74 8 0 8.891883 -2.849549 -4.604043 75 6 0 12.860915 -3.213755 -1.866715 76 6 0 11.305396 1.321380 -3.444708 77 6 0 11.231488 4.989326 2.604200 78 6 0 9.789119 0.160237 2.980779 79 8 0 4.093887 0.335388 -1.771573 80 6 0 7.851133 -2.121253 -5.247974 81 6 0 5.438289 3.001068 3.059649 82 6 0 6.900288 -1.435422 -4.292973 83 6 0 5.072655 -0.216798 -2.577969 84 6 0 6.956278 -1.664268 -2.920079 85 6 0 6.056703 -1.051055 -2.057170 86 6 0 4.995433 0.021039 -3.946310 87 6 0 5.915213 -0.583915 -4.794958 88 6 0 4.497048 0.950524 -0.599322 89 6 0 5.135741 2.275627 1.767375 90 6 0 3.791983 0.658338 0.563352 91 6 0 4.120670 1.318088 1.741833 92 6 0 5.823403 2.558971 0.589797 93 6 0 5.519048 1.893851 -0.591491 94 6 0 -5.709125 9.538209 -5.209176 95 6 0 -5.813519 9.496830 -3.815284 96 6 0 -6.895903 10.229745 -3.104780 97 6 0 -7.349170 11.465796 -3.575046 98 7 0 -7.389595 9.655957 -1.996671 99 6 0 -8.347190 10.296906 -1.315731 100 6 0 -8.858637 11.533189 -1.722078 101 6 0 -8.348313 12.122334 -2.869984 102 6 0 -4.676801 8.837462 -5.818316 103 6 0 -3.785706 8.125699 -5.027771 104 6 0 -3.961458 8.132531 -3.640356 105 7 0 -4.957711 8.806362 -3.050828 106 6 0 -8.851791 9.637827 -0.077140 107 6 0 -3.054360 7.373128 -2.737632 108 6 0 -1.724365 7.788075 -2.553065 109 6 0 -0.917273 7.101603 -1.653856 110 6 0 -1.419240 6.021662 -0.931081 111 6 0 -2.732207 5.598981 -1.123156 112 6 0 -3.553158 6.267028 -2.033383 113 6 0 -8.342988 10.025542 1.169399 114 6 0 -8.779328 9.377954 2.328275 115 6 0 -9.723170 8.358721 2.240481 116 6 0 -10.235610 7.983430 0.997436 117 6 0 -9.802308 8.608752 -0.165263 118 8 0 -10.202724 7.647483 3.306138 119 8 0 -0.538164 5.457043 -0.047148 120 6 0 -1.172339 8.995830 -3.264899 121 6 0 -4.955718 5.774575 -2.268055 122 6 0 -10.308093 8.148192 -1.504454 123 6 0 -7.307127 11.112189 1.273173 124 8 0 -4.196318 6.364121 5.144330 125 6 0 -1.010682 4.455485 0.844807 126 6 0 -9.638693 7.888756 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-7.228789 -3.110541 154 6 0 -6.777057 -5.871423 -2.896738 155 6 0 -5.486915 -5.362738 -2.750556 156 6 0 -4.384715 -6.208905 -2.842953 157 6 0 -4.572607 -7.574296 -3.067701 158 6 0 -4.052857 -11.032871 2.756058 159 6 0 -3.101556 -10.454664 3.601169 160 6 0 -1.774211 -10.868592 3.536387 161 6 0 -1.387441 -11.847277 2.619678 162 6 0 -2.318284 -12.419245 1.761578 163 8 0 -0.764859 -10.377462 4.319181 164 8 0 -5.420124 -4.019879 -2.495914 165 6 0 -8.384314 -7.770041 -3.191842 166 6 0 -3.380935 -8.485999 -3.170936 167 6 0 -1.880185 -13.422998 0.730224 168 6 0 -5.489980 -10.596857 2.840292 169 8 0 -1.662955 -4.233508 2.712953 170 6 0 -4.143120 -3.413061 -2.330824 171 6 0 -1.049023 -9.297710 5.204372 172 6 0 -3.491733 -3.689964 -0.993625 173 6 0 -2.262985 -4.117189 1.470864 174 6 0 -4.113181 -4.465502 -0.017667 175 6 0 -3.501808 -4.692361 1.209488 176 6 0 -1.627636 -3.334065 0.513091 177 6 0 -2.243660 -3.130024 -0.715944 178 6 0 -1.572383 -5.497312 3.267284 179 6 0 -1.256494 -7.973688 4.504718 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2.527333 207 1 0 11.941913 4.985881 3.438290 208 1 0 11.808651 4.791439 1.693399 209 1 0 8.887988 -0.452229 2.893198 210 1 0 10.478064 -0.121324 2.178930 211 1 0 10.279820 -0.089385 3.930081 212 1 0 14.624675 -0.577549 -3.544884 213 1 0 16.441678 0.575396 -2.256497 214 1 0 15.924014 1.461667 0.011687 215 1 0 15.461098 0.882372 2.191567 216 1 0 14.774184 1.760971 4.417925 217 1 0 12.420965 2.570077 4.722654 218 1 0 6.603349 3.311497 0.592371 219 1 0 6.063481 2.112785 -1.505513 220 1 0 3.574822 1.081541 2.653352 221 1 0 2.999814 -0.082817 0.531651 222 1 0 -0.543016 -8.647648 2.596175 223 1 0 -0.854297 -6.457288 1.481405 224 1 0 -2.264210 -4.780184 5.163718 225 1 0 -2.005817 -6.992413 6.271665 226 1 0 -7.617579 -5.189749 -2.804514 227 1 0 -3.376251 -5.834362 -2.704765 228 1 0 7.343802 1.279456 3.027257 229 1 0 8.547852 5.392516 2.815719 230 1 0 9.327053 -0.143084 -4.536504 231 1 0 10.686775 -4.021231 -3.300084 232 1 0 4.589733 3.638870 3.333638 233 1 0 5.588063 2.284253 3.882311 234 1 0 8.271380 -1.400529 -5.966671 235 1 0 7.312666 -2.880644 -5.827248 236 1 0 -1.639418 7.063245 1.462499 237 1 0 -3.069526 7.871523 3.326595 238 1 0 -2.355321 3.011940 2.689602 239 1 0 -3.745150 3.836794 4.582465 240 1 0 -5.865533 5.499150 3.196257 241 1 0 -5.441154 7.990038 6.662869 242 1 0 -8.241294 6.146815 3.024794 243 1 0 -7.813999 8.689969 6.448335 244 1 0 -10.961450 7.176137 0.956402 245 1 0 -8.341441 9.656486 3.279997 246 1 0 -9.638518 12.012096 -1.137005 247 1 0 -8.715675 13.087838 -3.206572 248 1 0 -6.904800 11.918301 -4.456037 249 1 0 -6.439644 10.077485 -5.804164 250 1 0 -4.578708 8.834259 -6.900364 251 1 0 -2.974437 7.553071 -5.467521 252 1 0 -5.689185 6.567534 -2.098823 253 1 0 -5.077673 5.440031 -3.305761 254 1 0 -5.192388 4.935140 -1.609163 255 1 0 0.106326 7.417358 -1.472908 256 1 0 -3.145431 4.770730 -0.558039 257 1 0 -7.740953 12.097408 1.063701 258 1 0 -6.870340 11.140901 2.274755 259 1 0 -6.499667 10.957757 0.549151 260 1 0 -2.082710 -13.046499 -0.279440 261 1 0 -0.810658 -13.630438 0.813133 262 1 0 -2.424291 -14.368730 0.832078 263 1 0 -0.340826 -12.135166 2.577428 264 1 0 -3.411235 -9.666319 4.278450 265 1 0 -0.660767 -2.896699 0.740763 266 1 0 -1.742136 -2.522041 -1.466652 267 1 0 -3.988298 -5.302734 1.964918 268 1 0 -5.089103 -4.894264 -0.213028 269 1 0 -5.144821 -14.265579 2.174010 270 1 0 -6.862612 -15.156597 0.578425 271 1 0 -7.293110 -13.912146 -1.534590 272 1 0 -6.438791 -13.346827 -3.596492 273 1 0 -6.826449 -11.952714 -5.622484 274 1 0 -6.569008 -9.465680 -5.444740 275 1 0 -3.473783 -3.700410 -3.156934 276 1 0 -4.338741 -2.338993 -2.429531 277 1 0 -0.165548 -9.244345 5.851530 278 1 0 -1.910144 -9.540027 5.846269 279 1 0 -6.117698 -11.396389 3.252942 280 1 0 -5.597575 -9.716485 3.479146 281 1 0 -5.888698 -10.355825 1.849467 282 1 0 -1.512653 3.645913 0.292722 283 1 0 -0.098470 4.030954 1.280531 284 1 0 -9.747961 8.949932 4.869064 285 1 0 -10.275040 7.307876 5.273400 --------------------------------------------------------------------- SCF Done: -7466.003522545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 39 Item Value Threshold Converged? Energy change -0.000001 0.000001 NO Maximum Force 0.000050 0.000100 YES RMS Force 0.000009 0.000030 YES Maximum Displacement 0.013624 0.001000 NO RMS Displacement 0.000955 0.000600 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.782648 7.917483 0.433656 2 6 0 -6.750346 7.044313 0.407518 3 6 0 -7.564807 6.099856 0.364907 4 6 0 -8.285087 5.011283 0.334927 5 6 0 -8.846376 3.895082 0.321405 6 6 0 -9.278347 2.662552 0.313201 7 6 0 -9.542852 1.441656 0.312978 8 6 0 -9.651412 0.140076 0.319331 9 6 0 -9.595158 -1.107799 0.329756 10 6 0 -9.368784 -2.394001 0.346245 11 6 0 -8.993083 -3.585112 0.364628 12 6 0 -8.440682 -4.768372 0.386215 13 6 0 -7.760747 -5.816029 0.396153 14 6 0 -6.898243 -6.797119 0.390509 15 6 0 -5.935357 -7.591478 0.359626 16 6 0 -4.830103 -8.283596 0.321956 17 6 0 -3.708517 -8.826774 0.280198 18 6 0 -2.481208 -9.260890 0.201844 19 6 0 -1.267113 -9.536777 0.115784 20 6 0 0.032763 -9.644893 0.048454 21 6 0 1.279465 -9.580389 0.000145 22 6 0 2.561364 -9.334475 -0.050219 23 6 0 3.744900 -8.937614 -0.094781 24 6 0 4.913678 -8.356174 -0.139952 25 6 0 5.945245 -7.653026 -0.179728 26 6 0 6.914905 -6.778697 -0.218027 27 6 0 7.719528 -5.823846 -0.250207 28 6 0 8.421135 -4.722402 -0.280744 29 6 0 8.943710 -3.587950 -0.303962 30 6 0 9.326182 -2.339485 -0.340430 31 6 0 9.522652 -1.108378 -0.400448 32 6 0 9.582232 0.193166 -0.458674 33 6 0 9.514543 1.437647 -0.486705 34 6 0 9.319073 2.727107 -0.508940 35 6 0 8.985730 3.930138 -0.516772 36 6 0 8.450689 5.121384 -0.486471 37 6 0 7.780533 6.173887 -0.429075 38 6 0 6.936282 7.166918 -0.347230 39 6 0 6.010475 8.000845 -0.259912 40 6 0 4.935539 8.735825 -0.161599 41 6 0 3.823652 9.296620 -0.063614 42 6 0 2.594809 9.726053 0.041129 43 6 0 1.374915 9.976844 0.141137 44 6 0 0.075793 10.067596 0.237391 45 6 0 -1.167397 9.968105 0.306994 46 6 0 -2.441053 9.685756 0.358580 47 6 0 -3.607243 9.240644 0.390257 48 6 0 -4.759187 8.629734 0.422173 49 6 0 15.170910 0.928527 -0.557162 50 6 0 13.881923 0.752998 -0.044076 51 6 0 13.521563 1.257383 1.308798 52 6 0 14.459736 1.271005 2.345699 53 7 0 12.261715 1.684801 1.475208 54 6 0 11.888934 2.142868 2.676550 55 6 0 12.768284 2.197579 3.762087 56 6 0 14.070814 1.751040 3.589013 57 6 0 15.455095 0.444347 -1.826735 58 6 0 14.452377 -0.191941 -2.544842 59 6 0 13.187485 -0.319215 -1.963783 60 7 0 12.911191 0.139786 -0.737353 61 6 0 10.471507 2.583780 2.811261 62 6 0 12.067666 -0.968987 -2.703979 63 6 0 11.915873 -2.363828 -2.665587 64 6 0 10.843947 -2.948282 -3.328220 65 6 0 9.918114 -2.160615 -4.013530 66 6 0 10.063678 -0.776618 -4.046824 67 6 0 11.145315 -0.175082 -3.397693 68 6 0 9.455873 1.624246 2.919712 69 6 0 8.121216 2.032024 2.982344 70 6 0 7.807968 3.388068 2.946674 71 6 0 8.822795 4.340971 2.855517 72 6 0 10.153858 3.951480 2.780605 73 8 0 6.538496 3.897401 2.974891 74 8 0 8.897890 -2.852998 -4.607022 75 6 0 12.864731 -3.214671 -1.866173 76 6 0 11.309010 1.319243 -3.447450 77 6 0 11.230346 4.988357 2.602484 78 6 0 9.789458 0.158637 2.976781 79 8 0 4.097651 0.331944 -1.778291 80 6 0 7.857214 -2.125226 -5.251733 81 6 0 5.437558 2.997895 3.054004 82 6 0 6.905855 -1.439101 -4.297464 83 6 0 5.077035 -0.220299 -2.583874 84 6 0 6.960960 -1.667768 -2.924501 85 6 0 6.060782 -1.054411 -2.062306 86 6 0 5.000723 0.017347 -3.952324 87 6 0 5.921106 -0.587693 -4.800247 88 6 0 4.499739 0.947170 -0.605703 89 6 0 5.136116 2.272498 1.761464 90 6 0 3.794055 0.654437 0.556476 91 6 0 4.121728 1.314269 1.735189 92 6 0 5.824375 2.556399 0.584332 93 6 0 5.521229 1.891034 -0.597115 94 6 0 -5.702152 9.541493 -5.206564 95 6 0 -5.808878 9.498991 -3.812897 96 6 0 -6.891527 10.232434 -3.103418 97 6 0 -7.343265 11.469078 -3.573513 98 7 0 -7.387215 9.658301 -1.996341 99 6 0 -8.345328 10.299421 -1.316329 100 6 0 -8.855229 11.536400 -1.722534 101 6 0 -8.342996 12.125822 -2.869439 102 6 0 -4.669495 8.840319 -5.814728 103 6 0 -3.780356 8.126999 -5.023378 104 6 0 -3.958451 8.132629 -3.636216 105 7 0 -4.954999 8.806907 -3.047810 106 6 0 -8.852274 9.639706 -0.079007 107 6 0 -3.053821 7.371443 -2.732538 108 6 0 -1.723151 7.783739 -2.546456 109 6 0 -0.918571 7.095851 -1.646168 110 6 0 -1.423580 6.017110 -0.923686 111 6 0 -2.737087 5.596928 -1.117315 112 6 0 -3.555591 6.266376 -2.028747 113 6 0 -8.346371 10.027011 1.168784 114 6 0 -8.785477 9.379106 2.326468 115 6 0 -9.729053 8.359897 2.236232 116 6 0 -10.238475 7.984847 0.991832 117 6 0 -9.802439 8.610468 -0.169653 118 8 0 -10.211119 7.648334 3.300572 119 8 0 -0.544604 5.451151 -0.038500 120 6 0 -1.167695 8.990266 -3.257734 121 6 0 -4.958664 5.776214 -2.265407 122 6 0 -10.304915 8.150104 -1.510143 123 6 0 -7.310487 11.113378 1.275352 124 8 0 -4.207643 6.366062 5.148391 125 6 0 -1.020191 4.450767 0.853136 126 6 0 -9.649651 7.889025 4.591229 127 6 0 -1.912565 4.981278 1.953819 128 6 0 -3.488992 5.896625 4.054989 129 6 0 -2.113911 6.347673 2.140249 130 6 0 -2.910880 6.808124 3.182300 131 6 0 -3.296954 4.530531 3.891836 132 6 0 -2.516152 4.079935 2.832850 133 6 0 -5.528431 6.705789 4.951930 134 6 0 -8.206812 7.459048 4.717961 135 6 0 -6.081598 7.594771 5.872396 136 6 0 -7.410238 7.973854 5.742521 137 6 0 -7.642469 6.554722 3.824276 138 6 0 -6.305856 6.184112 3.921514 139 6 0 -6.363053 -12.264172 -3.542878 140 6 0 -6.018554 -11.628340 -2.345804 141 6 0 -5.797089 -12.407868 -1.097744 142 6 0 -6.531265 -13.569328 -0.838188 143 7 0 -4.881114 -11.930998 -0.241244 144 6 0 -4.665994 -12.591181 0.902812 145 6 0 -5.352243 -13.763227 1.233752 146 6 0 -6.299127 -14.254694 0.346383 147 6 0 -6.569181 -11.486015 -4.674216 148 6 0 -6.425918 -10.108742 -4.581069 149 6 0 -6.067738 -9.552257 -3.349599 150 7 0 -5.870913 -10.299396 -2.256384 151 6 0 -3.657848 -12.010149 1.835772 152 6 0 -5.871096 -8.084191 -3.191219 153 6 0 -6.980746 -7.227645 -3.109989 154 6 0 -6.776193 -5.870302 -2.896055 155 6 0 -5.486080 -5.361616 -2.749760 156 6 0 -4.383860 -6.207809 -2.841980 157 6 0 -4.571702 -7.573155 -3.066936 158 6 0 -4.051273 -11.030933 2.756951 159 6 0 -3.099962 -10.452619 3.601956 160 6 0 -1.772559 -10.866322 3.536932 161 6 0 -1.385763 -11.844724 2.619902 162 6 0 -2.316674 -12.416868 1.761981 163 8 0 -0.763084 -10.375165 4.319592 164 8 0 -5.419336 -4.018705 -2.495335 165 6 0 -8.383386 -7.768952 -3.191169 166 6 0 -3.380027 -8.484896 -3.170290 167 6 0 -1.878530 -13.420493 0.730538 168 6 0 -5.488487 -10.595199 2.841381 169 8 0 -1.664652 -4.231263 2.715296 170 6 0 -4.142329 -3.411966 -2.329808 171 6 0 -1.047465 -9.295838 5.205402 172 6 0 -3.491451 -3.688798 -0.992378 173 6 0 -2.263915 -4.115264 1.472749 174 6 0 -4.113700 -4.463621 -0.016310 175 6 0 -3.502879 -4.690084 1.211172 176 6 0 -1.627827 -3.332838 0.514927 177 6 0 -2.243297 -3.129217 -0.714484 178 6 0 -1.573073 -5.495161 3.269189 179 6 0 -1.255498 -7.971634 4.506180 180 6 0 -1.894463 -5.637453 4.615040 181 6 0 -1.741641 -6.877997 5.223433 182 6 0 -0.932552 -7.805345 3.161480 183 6 0 -1.099883 -6.577505 2.534101 184 1 0 -1.847894 9.844957 -3.175605 185 1 0 -0.203003 9.276507 -2.831034 186 1 0 -1.018351 8.800015 -4.326607 187 1 0 -11.111853 7.421665 -1.399035 188 1 0 -10.674705 8.989361 -2.109808 189 1 0 -9.493187 7.684264 -2.081247 190 1 0 10.430903 1.797567 -3.888838 191 1 0 11.461298 1.733692 -2.445651 192 1 0 12.185674 1.596283 -4.046102 193 1 0 12.589843 -4.270563 -1.924838 194 1 0 13.897311 -3.107753 -2.217163 195 1 0 12.853834 -2.912694 -0.812202 196 1 0 -3.336684 -8.959601 -4.158152 197 1 0 -2.448398 -7.935650 -3.012234 198 1 0 -3.438560 -9.290216 -2.431602 199 1 0 -8.609751 -8.161332 -4.189164 200 1 0 -8.522838 -8.594935 -2.484692 201 1 0 -9.114691 -6.990436 -2.959955 202 1 0 5.865700 -0.393607 -5.869828 203 1 0 7.713005 -2.336762 -2.522315 204 1 0 6.112854 -1.230100 -0.991631 205 1 0 4.225536 0.673965 -4.334298 206 1 0 10.798592 5.989212 2.525363 207 1 0 11.940108 4.985109 3.437135 208 1 0 11.808302 4.790974 1.692083 209 1 0 8.888558 -0.454080 2.888613 210 1 0 10.478773 -0.122338 2.175037 211 1 0 10.280001 -0.091237 3.926094 212 1 0 14.628457 -0.578201 -3.544795 213 1 0 16.444469 0.575834 -2.256000 214 1 0 15.925572 1.462265 0.011924 215 1 0 15.461805 0.883080 2.191881 216 1 0 14.773267 1.761900 4.417786 217 1 0 12.419746 2.570029 4.721118 218 1 0 6.604022 3.309238 0.587465 219 1 0 6.065974 2.110181 -1.510911 220 1 0 3.575460 1.077435 2.646390 221 1 0 3.002450 -0.087291 0.524290 222 1 0 -0.542545 -8.644890 2.597269 223 1 0 -0.855194 -6.454928 1.482890 224 1 0 -2.264211 -4.778613 5.166081 225 1 0 -2.004416 -6.990810 6.273636 226 1 0 -7.616678 -5.188569 -2.803902 227 1 0 -3.375389 -5.833310 -2.703682 228 1 0 7.343697 1.277008 3.022052 229 1 0 8.546469 5.390548 2.812552 230 1 0 9.332047 -0.146384 -4.540243 231 1 0 10.692014 -4.023524 -3.301015 232 1 0 4.588671 3.635414 3.327598 233 1 0 5.587229 2.281023 3.876631 234 1 0 8.277667 -1.404835 -5.970644 235 1 0 7.319141 -2.885026 -5.830835 236 1 0 -1.646717 7.060068 1.468358 237 1 0 -3.077603 7.870906 3.330851 238 1 0 -2.367829 3.010221 2.697711 239 1 0 -3.758492 3.837733 4.588756 240 1 0 -5.874163 5.499600 3.198462 241 1 0 -5.455063 7.991916 6.664668 242 1 0 -8.249705 6.146468 3.023480 243 1 0 -7.827949 8.691076 6.446685 244 1 0 -10.963893 7.177279 0.948802 245 1 0 -8.349671 9.657367 3.279225 246 1 0 -9.635808 12.015382 -1.138453 247 1 0 -8.708927 13.092013 -3.205610 248 1 0 -6.897762 11.921644 -4.453905 249 1 0 -6.431118 10.081990 -5.802366 250 1 0 -4.569725 8.838112 -6.896616 251 1 0 -2.968894 7.553974 -5.462252 252 1 0 -5.691173 6.570351 -2.097694 253 1 0 -5.079386 5.441227 -3.303112 254 1 0 -5.197734 4.937467 -1.606484 255 1 0 0.105475 7.409383 -1.463840 256 1 0 -3.152777 4.769690 -0.552512 257 1 0 -7.744233 12.099046 1.067764 258 1 0 -6.874248 11.140034 2.277237 259 1 0 -6.502589 10.960416 0.551538 260 1 0 -2.079988 -13.043548 -0.279176 261 1 0 -0.809175 -13.628579 0.814158 262 1 0 -2.423253 -14.365936 0.831683 263 1 0 -0.339105 -12.132399 2.577305 264 1 0 -3.409639 -9.664358 4.279332 265 1 0 -0.660905 -2.895705 0.742813 266 1 0 -1.741336 -2.521734 -1.465306 267 1 0 -3.989867 -5.299681 1.966910 268 1 0 -5.089687 -4.892162 -0.211876 269 1 0 -5.144049 -14.263092 2.175497 270 1 0 -6.861539 -15.154484 0.579804 271 1 0 -7.292069 -13.910249 -1.533262 272 1 0 -6.436257 -13.345918 -3.595632 273 1 0 -6.824943 -11.951945 -5.621820 274 1 0 -6.568623 -9.464829 -5.444115 275 1 0 -3.472765 -3.699299 -3.155732 276 1 0 -4.337956 -2.337897 -2.428563 277 1 0 -0.163893 -9.242575 5.852400 278 1 0 -1.908549 -9.538667 5.847123 279 1 0 -6.115881 -11.394843 3.254325 280 1 0 -5.596281 -9.714852 3.480242 281 1 0 -5.887453 -10.354410 1.850604 282 1 0 -1.523033 3.642040 0.300615 283 1 0 -0.109344 4.024695 1.290201 284 1 0 -9.759587 8.950055 4.865078 285 1 0 -10.287315 7.307757 5.267558 --------------------------------------------------------------------- SCF Done: -7466.003523992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 40 Item Value Threshold Converged? Energy change -0.000001 0.000001 NO Maximum Force 0.000057 0.000100 YES RMS Force 0.000009 0.000030 YES Maximum Displacement 0.010295 0.001000 NO RMS Displacement 0.000859 0.000600 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.783364 7.919076 0.434984 2 6 0 -6.751058 7.045952 0.408059 3 6 0 -7.565395 6.101393 0.364822 4 6 0 -8.285581 5.012799 0.334294 5 6 0 -8.846564 3.896428 0.320542 6 6 0 -9.278162 2.663781 0.312663 7 6 0 -9.542411 1.442823 0.312855 8 6 0 -9.650958 0.141254 0.319505 9 6 0 -9.594772 -1.106627 0.329996 10 6 0 -9.368559 -2.392853 0.346396 11 6 0 -8.992927 -3.583989 0.364748 12 6 0 -8.440302 -4.767135 0.386435 13 6 0 -7.760289 -5.814742 0.396607 14 6 0 -6.897738 -6.795772 0.391348 15 6 0 -5.934802 -7.590089 0.360802 16 6 0 -4.829584 -8.282234 0.323381 17 6 0 -3.708004 -8.825460 0.281856 18 6 0 -2.480739 -9.259660 0.203590 19 6 0 -1.266644 -9.535601 0.117531 20 6 0 0.033207 -9.643702 0.049997 21 6 0 1.279904 -9.579122 0.001259 22 6 0 2.561752 -9.333151 -0.049711 23 6 0 3.745278 -8.936270 -0.094741 24 6 0 4.914119 -8.355007 -0.140100 25 6 0 5.945919 -7.652187 -0.180042 26 6 0 6.915859 -6.778204 -0.218702 27 6 0 7.720879 -5.823691 -0.251430 28 6 0 8.422732 -4.722430 -0.282631 29 6 0 8.945386 -3.588019 -0.306507 30 6 0 9.327796 -2.339553 -0.343456 31 6 0 9.524032 -1.108416 -0.403615 32 6 0 9.583637 0.193116 -0.461872 33 6 0 9.515786 1.437595 -0.489815 34 6 0 9.319670 2.726948 -0.512046 35 6 0 8.985709 3.929810 -0.519709 36 6 0 8.450425 5.120913 -0.488814 37 6 0 7.780217 6.173359 -0.430947 38 6 0 6.935981 7.166374 -0.348784 39 6 0 6.010144 8.000240 -0.261142 40 6 0 4.935200 8.735130 -0.162305 41 6 0 3.823337 9.295872 -0.063728 42 6 0 2.594535 9.725243 0.041653 43 6 0 1.374732 9.976209 0.142385 44 6 0 0.075713 10.067352 0.239462 45 6 0 -1.167489 9.968312 0.309673 46 6 0 -2.441187 9.686296 0.361520 47 6 0 -3.607578 9.241637 0.392950 48 6 0 -4.759751 8.631168 0.424220 49 6 0 15.172085 0.929165 -0.557171 50 6 0 13.883106 0.753074 -0.044351 51 6 0 13.522051 1.257583 1.308336 52 6 0 14.459784 1.271897 2.345609 53 7 0 12.261986 1.684429 1.474116 54 6 0 11.888419 2.142592 2.675143 55 6 0 12.767265 2.198066 3.761040 56 6 0 14.070147 1.752130 3.588615 57 6 0 15.456838 0.444748 -1.826561 58 6 0 14.454599 -0.192258 -2.544727 59 6 0 13.189552 -0.319783 -1.963981 60 7 0 12.912849 0.139344 -0.737766 61 6 0 10.470705 2.582819 2.809146 62 6 0 12.070193 -0.970081 -2.704467 63 6 0 11.918853 -2.364989 -2.665819 64 6 0 10.847687 -2.950012 -3.329147 65 6 0 9.922172 -2.162843 -4.015463 66 6 0 10.067319 -0.778815 -4.049080 67 6 0 11.148220 -0.176713 -3.399264 68 6 0 9.455375 1.622875 2.916699 69 6 0 8.120535 2.030121 2.978575 70 6 0 7.806807 3.386076 2.943108 71 6 0 8.821275 4.339383 2.852718 72 6 0 10.152532 3.950417 2.778511 73 8 0 6.537072 3.894909 2.970575 74 8 0 8.902653 -2.855736 -4.609631 75 6 0 12.867554 -3.215213 -1.865564 76 6 0 11.311560 1.317636 -3.449563 77 6 0 11.228736 4.987739 2.601270 78 6 0 9.789463 0.157357 2.973398 79 8 0 4.100406 0.329560 -1.784810 80 6 0 7.862186 -2.128389 -5.255237 81 6 0 5.436432 2.994877 3.048872 82 6 0 6.910183 -1.442124 -4.301715 83 6 0 5.080337 -0.222884 -2.589570 84 6 0 6.964330 -1.670623 -2.928707 85 6 0 6.063648 -1.056991 -2.067216 86 6 0 5.004960 0.014567 -3.958126 87 6 0 5.925890 -0.590664 -4.805316 88 6 0 4.501607 0.944538 -0.611760 89 6 0 5.136067 2.269641 1.755995 90 6 0 3.795307 0.651281 0.549893 91 6 0 4.122040 1.311061 1.728913 92 6 0 5.824910 2.554105 0.579327 93 6 0 5.522680 1.888860 -0.602401 94 6 0 -5.696646 9.546634 -5.204843 95 6 0 -5.805200 9.502636 -3.811380 96 6 0 -6.887881 10.236375 -3.102218 97 6 0 -7.337932 11.473947 -3.571383 98 7 0 -7.385040 9.661681 -1.996112 99 6 0 -8.343034 10.303007 -1.316257 100 6 0 -8.851396 11.540937 -1.721582 101 6 0 -8.337460 12.131099 -2.867346 102 6 0 -4.663924 8.845075 -5.812518 103 6 0 -3.776529 8.129893 -5.020874 104 6 0 -3.956397 8.134183 -3.633907 105 7 0 -4.953009 8.808774 -3.046145 106 6 0 -8.851811 9.642338 -0.080182 107 6 0 -3.053586 7.371446 -2.729708 108 6 0 -1.722585 7.782165 -2.542151 109 6 0 -0.919910 7.093381 -1.640932 110 6 0 -1.427061 6.015308 -0.918886 111 6 0 -2.740795 5.596639 -1.114004 112 6 0 -3.557444 6.267041 -2.026432 113 6 0 -8.348112 10.028603 1.168758 114 6 0 -8.789562 9.380052 2.325212 115 6 0 -9.733262 8.361214 2.232578 116 6 0 -10.240344 7.986998 0.986953 117 6 0 -9.801896 8.613189 -0.173271 118 8 0 -10.217683 7.649195 3.295563 119 8 0 -0.549794 5.448694 -0.032430 120 6 0 -1.164828 8.988044 -3.252756 121 6 0 -4.960841 5.778469 -2.264570 122 6 0 -10.301696 8.153507 -1.515002 123 6 0 -7.311870 11.114388 1.277990 124 8 0 -4.218145 6.360955 5.151582 125 6 0 -1.027162 4.448015 0.857925 126 6 0 -9.658101 7.888493 4.587334 127 6 0 -1.920277 4.978115 1.958215 128 6 0 -3.498391 5.892198 4.058585 129 6 0 -2.123287 6.344329 2.144120 130 6 0 -2.921111 6.804141 3.185809 131 6 0 -3.304571 4.526294 3.896065 132 6 0 -2.522864 4.076348 2.837464 133 6 0 -5.538388 6.701996 4.953428 134 6 0 -8.215745 7.457517 4.715876 135 6 0 -6.091960 7.591532 5.873085 136 6 0 -7.420096 7.971764 5.741421 137 6 0 -7.651070 6.552590 3.822991 138 6 0 -6.314904 6.180863 3.922071 139 6 0 -6.361570 -12.263408 -3.541989 140 6 0 -6.016944 -11.627558 -2.344973 141 6 0 -5.795726 -12.406947 -1.096741 142 6 0 -6.530784 -13.567758 -0.836843 143 7 0 -4.879379 -11.930565 -0.240436 144 6 0 -4.665032 -12.590297 0.903991 145 6 0 -5.352224 -13.761649 1.235383 146 6 0 -6.299180 -14.252942 0.347972 147 6 0 -6.567965 -11.485201 -4.673267 148 6 0 -6.424781 -10.107906 -4.580043 149 6 0 -6.066141 -9.551469 -3.348678 150 7 0 -5.869115 -10.298682 -2.255591 151 6 0 -3.656885 -12.009202 1.836959 152 6 0 -5.869415 -8.083414 -3.190225 153 6 0 -6.978968 -7.226728 -3.109176 154 6 0 -6.774330 -5.869418 -2.895190 155 6 0 -5.484185 -5.360855 -2.748718 156 6 0 -4.382053 -6.207210 -2.840551 157 6 0 -4.569988 -7.572524 -3.065603 158 6 0 -4.050374 -11.030188 2.758303 159 6 0 -3.099139 -10.451902 3.603389 160 6 0 -1.771667 -10.865392 3.538193 161 6 0 -1.384743 -11.843384 2.620800 162 6 0 -2.315620 -12.415600 1.762891 163 8 0 -0.762198 -10.374320 4.320961 164 8 0 -5.417353 -4.017874 -2.494641 165 6 0 -8.381658 -7.767835 -3.190929 166 6 0 -3.378389 -8.484392 -3.168888 167 6 0 -1.877429 -13.418917 0.731185 168 6 0 -5.487568 -10.594290 2.842418 169 8 0 -1.666557 -4.230272 2.718785 170 6 0 -4.140319 -3.411393 -2.328226 171 6 0 -1.046796 -9.295362 5.207282 172 6 0 -3.490285 -3.688372 -0.990440 173 6 0 -2.264686 -4.114447 1.475630 174 6 0 -4.113884 -4.462072 -0.014338 175 6 0 -3.504005 -4.688323 1.213657 176 6 0 -1.627265 -3.333164 0.517777 177 6 0 -2.241806 -3.129735 -0.712137 178 6 0 -1.574083 -5.494305 3.272154 179 6 0 -1.255186 -7.970962 4.508530 180 6 0 -1.895423 -5.637175 4.617995 181 6 0 -1.741928 -6.877773 5.226075 182 6 0 -0.932550 -7.804149 3.163844 183 6 0 -1.100529 -6.576235 2.536733 184 1 0 -1.843597 9.843880 -3.170626 185 1 0 -0.199897 9.272502 -2.825401 186 1 0 -1.015181 8.798071 -4.321622 187 1 0 -11.108160 7.424254 -1.405747 188 1 0 -10.671268 8.992828 -2.114717 189 1 0 -9.488616 7.688769 -2.085063 190 1 0 10.433447 1.795604 -3.891323 191 1 0 11.463767 1.732574 -2.447962 192 1 0 12.188200 1.594558 -4.048323 193 1 0 12.591891 -4.271010 -1.922486 194 1 0 13.900033 -3.109664 -2.217288 195 1 0 12.857423 -2.911737 -0.812031 196 1 0 -3.335272 -8.959244 -4.156687 197 1 0 -2.446695 -7.935198 -3.011057 198 1 0 -3.436962 -9.289604 -2.430091 199 1 0 -8.608022 -8.159155 -4.189352 200 1 0 -8.521289 -8.594543 -2.485351 201 1 0 -9.112951 -6.989506 -2.959035 202 1 0 5.871229 -0.396693 -5.874956 203 1 0 7.716105 -2.339553 -2.525911 204 1 0 6.114954 -1.232583 -0.996485 205 1 0 4.230117 0.671219 -4.340734 206 1 0 10.796537 5.988269 2.522343 207 1 0 11.936831 4.985744 3.437357 208 1 0 11.808573 4.789930 1.692180 209 1 0 8.888796 -0.455641 2.884833 210 1 0 10.479010 -0.123035 2.171637 211 1 0 10.279991 -0.092731 3.922656 212 1 0 14.631059 -0.578688 -3.544545 213 1 0 16.446297 0.576421 -2.255563 214 1 0 15.926284 1.463539 0.011940 215 1 0 15.462090 0.884373 2.192275 216 1 0 14.772171 1.763520 4.417739 217 1 0 12.418283 2.570725 4.719824 218 1 0 6.604046 3.307469 0.583024 219 1 0 6.067695 2.108267 -1.515979 220 1 0 3.575427 1.073868 2.639815 221 1 0 3.003771 -0.090495 0.517123 222 1 0 -0.542246 -8.643381 2.599379 223 1 0 -0.856206 -6.453743 1.485430 224 1 0 -2.265643 -4.778625 5.169170 225 1 0 -2.004987 -6.991075 6.276156 226 1 0 -7.614730 -5.187567 -2.803131 227 1 0 -3.373560 -5.832813 -2.702109 228 1 0 7.343217 1.274869 3.017683 229 1 0 8.544583 5.388866 2.809747 230 1 0 9.335840 -0.149031 -4.543292 231 1 0 10.696072 -4.025297 -3.301820 232 1 0 4.587192 3.632096 3.322052 233 1 0 5.586016 2.277925 3.871426 234 1 0 8.282946 -1.408208 -5.974170 235 1 0 7.324617 -2.888526 -5.834363 236 1 0 -1.656678 7.057093 1.472238 237 1 0 -3.089255 7.866748 3.334015 238 1 0 -2.373030 3.006782 2.702810 239 1 0 -3.765351 3.833119 4.593099 240 1 0 -5.882951 5.495835 3.199657 241 1 0 -5.465998 7.988259 6.666023 242 1 0 -8.257585 6.144745 3.021439 243 1 0 -7.838219 8.689273 6.445044 244 1 0 -10.965623 7.179411 0.942004 245 1 0 -8.355307 9.657484 3.278918 246 1 0 -9.631760 12.020223 -1.137471 247 1 0 -8.702426 13.097832 -3.202997 248 1 0 -6.891032 11.927199 -4.450714 249 1 0 -6.424149 10.088645 -5.801064 250 1 0 -4.562981 8.843943 -6.894295 251 1 0 -2.965041 7.556541 -5.459266 252 1 0 -5.692608 6.573574 -2.098265 253 1 0 -5.080589 5.442756 -3.302150 254 1 0 -5.201842 4.940509 -1.605331 255 1 0 0.104371 7.405424 -1.457372 256 1 0 -3.158230 4.769974 -0.549642 257 1 0 -7.745355 12.100666 1.072717 258 1 0 -6.875827 11.138617 2.280033 259 1 0 -6.503839 10.962866 0.554061 260 1 0 -2.077976 -13.041461 -0.278517 261 1 0 -0.808216 -13.627553 0.815392 262 1 0 -2.422673 -14.364129 0.831616 263 1 0 -0.338014 -12.130760 2.577885 264 1 0 -3.408840 -9.663762 4.280891 265 1 0 -0.660129 -2.896680 0.746009 266 1 0 -1.738937 -2.523125 -1.463057 267 1 0 -3.991862 -5.297001 1.969575 268 1 0 -5.090264 -4.889603 -0.210179 269 1 0 -5.144386 -14.261401 2.177266 270 1 0 -6.862489 -15.152064 0.581788 271 1 0 -7.291650 -13.908494 -1.531944 272 1 0 -6.434576 -13.345178 -3.594620 273 1 0 -6.823968 -11.951041 -5.620846 274 1 0 -6.567794 -9.463909 -5.442976 275 1 0 -3.470362 -3.698756 -3.153815 276 1 0 -4.335797 -2.337291 -2.426969 277 1 0 -0.163161 -9.242293 5.854190 278 1 0 -1.907875 -9.538632 5.848822 279 1 0 -6.115179 -11.393710 3.255471 280 1 0 -5.595455 -9.713761 3.481016 281 1 0 -5.886281 -10.353703 1.851486 282 1 0 -1.530075 3.640195 0.304136 283 1 0 -0.117126 4.020908 1.295604 284 1 0 -9.767897 8.949333 4.861929 285 1 0 -10.297160 7.306939 5.262100 --------------------------------------------------------------------- SCF Done: -7466.003525297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 41 Item Value Threshold Converged? Energy change -0.000001 0.000001 NO Maximum Force 0.000057 0.000100 YES RMS Force 0.000009 0.000030 YES Maximum Displacement 0.014573 0.001000 NO RMS Displacement 0.000907 0.000600 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.785004 7.919907 0.437323 2 6 0 -6.752902 7.047072 0.409566 3 6 0 -7.567300 6.102596 0.365608 4 6 0 -8.287557 5.014098 0.334372 5 6 0 -8.848342 3.897625 0.320183 6 6 0 -9.279648 2.664893 0.312362 7 6 0 -9.543544 1.443864 0.312758 8 6 0 -9.651871 0.142291 0.319565 9 6 0 -9.595440 -1.105573 0.330138 10 6 0 -9.368974 -2.391745 0.346579 11 6 0 -8.993089 -3.582801 0.364997 12 6 0 -8.439936 -4.765691 0.386812 13 6 0 -7.759632 -5.813111 0.397190 14 6 0 -6.896913 -6.793974 0.392243 15 6 0 -5.933880 -7.588186 0.361885 16 6 0 -4.828635 -8.280245 0.324558 17 6 0 -3.706995 -8.823379 0.283197 18 6 0 -2.479795 -9.257720 0.204950 19 6 0 -1.265719 -9.533755 0.118894 20 6 0 0.034101 -9.642038 0.051261 21 6 0 1.280795 -9.577532 0.002285 22 6 0 2.562638 -9.331616 -0.049023 23 6 0 3.746154 -8.934741 -0.094376 24 6 0 4.915073 -8.353660 -0.139986 25 6 0 5.947105 -7.651199 -0.180225 26 6 0 6.917315 -6.777533 -0.219348 27 6 0 7.722708 -5.823354 -0.252606 28 6 0 8.424843 -4.722289 -0.284436 29 6 0 8.947658 -3.587970 -0.309027 30 6 0 9.330220 -2.339575 -0.346565 31 6 0 9.526376 -1.108441 -0.407055 32 6 0 9.585961 0.193067 -0.465511 33 6 0 9.517893 1.437556 -0.493389 34 6 0 9.321076 2.726794 -0.515641 35 6 0 8.986234 3.929426 -0.523137 36 6 0 8.450157 5.120133 -0.491446 37 6 0 7.779498 6.172258 -0.432867 38 6 0 6.935138 7.165113 -0.350139 39 6 0 6.009219 7.998839 -0.261995 40 6 0 4.934239 8.733580 -0.162481 41 6 0 3.822371 9.294161 -0.063148 42 6 0 2.593586 9.723380 0.043058 43 6 0 1.373869 9.974378 0.144680 44 6 0 0.074939 10.065718 0.242696 45 6 0 -1.168261 9.967107 0.313544 46 6 0 -2.442035 9.685573 0.365624 47 6 0 -3.608661 9.241501 0.396728 48 6 0 -4.761179 8.631710 0.427302 49 6 0 15.174204 0.929802 -0.558180 50 6 0 13.885241 0.753196 -0.045561 51 6 0 13.523610 1.257829 1.306982 52 6 0 14.461058 1.273087 2.344495 53 7 0 12.263286 1.683882 1.472281 54 6 0 11.888993 2.141990 2.673078 55 6 0 12.767452 2.198411 3.759213 56 6 0 14.070787 1.753400 3.587239 57 6 0 15.459525 0.444959 -1.827288 58 6 0 14.457733 -0.192711 -2.545519 59 6 0 13.192566 -0.320435 -1.965016 60 7 0 12.915458 0.138833 -0.739015 61 6 0 10.470925 2.581255 2.806685 62 6 0 12.073602 -0.971183 -2.705790 63 6 0 11.922668 -2.366146 -2.666978 64 6 0 10.852101 -2.951636 -3.330856 65 6 0 9.926865 -2.164879 -4.018016 66 6 0 10.071664 -0.780824 -4.051858 67 6 0 11.151937 -0.178245 -3.401462 68 6 0 9.456113 1.620692 2.913397 69 6 0 8.121022 2.027180 2.974720 70 6 0 7.806549 3.382971 2.939451 71 6 0 8.820469 4.336881 2.849745 72 6 0 10.151991 3.948674 2.776140 73 8 0 6.536466 3.891040 2.966608 74 8 0 8.907884 -2.858165 -4.612695 75 6 0 12.871321 -3.215875 -1.866111 76 6 0 11.314916 1.316117 -3.452068 77 6 0 11.227679 4.986706 2.599799 78 6 0 9.791022 0.155363 2.969622 79 8 0 4.103322 0.326678 -1.791262 80 6 0 7.867593 -2.131192 -5.259073 81 6 0 5.436346 2.990254 3.044194 82 6 0 6.914831 -1.445077 -4.306180 83 6 0 5.083801 -0.225845 -2.595287 84 6 0 6.968305 -1.673208 -2.933120 85 6 0 6.067068 -1.059542 -2.072214 86 6 0 5.008998 0.011154 -3.963965 87 6 0 5.930537 -0.594036 -4.810523 88 6 0 4.503700 0.941272 -0.617692 89 6 0 5.136763 2.265545 1.750836 90 6 0 3.797137 0.647154 0.543532 91 6 0 4.123155 1.306538 1.722999 92 6 0 5.826089 2.550662 0.574619 93 6 0 5.524523 1.885883 -0.607524 94 6 0 -5.688956 9.550413 -5.202555 95 6 0 -5.800150 9.504821 -3.809356 96 6 0 -6.883309 10.238888 -3.101129 97 6 0 -7.331393 11.477333 -3.569807 98 7 0 -7.382812 9.663662 -1.996412 99 6 0 -8.341153 10.305287 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--------------------------------------------------------------------- SCF Done: -7466.003526520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 42 Item Value Threshold Converged? Energy change -0.000001 0.000001 NO Maximum Force 0.000056 0.000100 YES RMS Force 0.000009 0.000030 YES Maximum Displacement 0.014005 0.001000 NO RMS Displacement 0.000878 0.000600 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.786367 7.921007 0.439212 2 6 0 -6.754434 7.048393 0.410623 3 6 0 -7.568876 6.103997 0.366000 4 6 0 -8.289203 5.015577 0.334166 5 6 0 -8.849832 3.899032 0.319657 6 6 0 -9.280958 2.666247 0.311991 7 6 0 -9.544494 1.445145 0.312655 8 6 0 -9.652528 0.143555 0.319679 9 6 0 -9.595719 -1.104287 0.330376 10 6 0 -9.368839 -2.390378 0.346885 11 6 0 -8.992674 -3.581345 0.365378 12 6 0 -8.439082 -4.764022 0.387320 13 6 0 -7.758625 -5.811344 0.397908 14 6 0 -6.895888 -6.792180 0.393283 15 6 0 -5.932888 -7.586445 0.363160 16 6 0 -4.827688 -8.278556 0.325965 17 6 0 -3.706019 -8.821653 0.284770 18 6 0 -2.478904 -9.256228 0.206559 19 6 0 -1.264860 -9.532379 0.120498 20 6 0 0.034935 -9.640885 0.052710 21 6 0 1.281615 -9.576463 0.003423 22 6 0 2.563455 -9.330566 -0.048325 23 6 0 3.746917 -8.933602 -0.094110 24 6 0 4.915852 -8.352558 -0.140076 25 6 0 5.948012 -7.650323 -0.180696 26 6 0 6.918357 -6.776810 -0.220355 27 6 0 7.723981 -5.822858 -0.254187 28 6 0 8.426330 -4.721935 -0.286629 29 6 0 8.949349 -3.587733 -0.311854 30 6 0 9.332235 -2.339453 -0.349840 31 6 0 9.528393 -1.108322 -0.410481 32 6 0 9.587948 0.193175 -0.468931 33 6 0 9.519705 1.437684 -0.496583 34 6 0 9.322388 2.726848 -0.518681 35 6 0 8.986726 3.929275 -0.525836 36 6 0 8.449683 5.119514 -0.493207 37 6 0 7.778475 6.171250 -0.433859 38 6 0 6.934089 7.164033 -0.350578 39 6 0 6.008247 7.997801 -0.261989 40 6 0 4.933374 8.732629 -0.161918 41 6 0 3.821588 9.293246 -0.061992 42 6 0 2.592856 9.722489 0.044842 43 6 0 1.373214 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4.333985 2.847626 72 6 0 10.151331 3.946662 2.774494 73 8 0 6.535748 3.886511 2.963485 74 8 0 8.912638 -2.859317 -4.616363 75 6 0 12.874770 -3.216227 -1.867663 76 6 0 11.317986 1.315456 -3.454120 77 6 0 11.226376 4.985566 2.599169 78 6 0 9.792837 0.153058 2.966023 79 8 0 4.105672 0.323921 -1.797256 80 6 0 7.872537 -2.132552 -5.263304 81 6 0 5.436248 2.984895 3.040303 82 6 0 6.918961 -1.446955 -4.310840 83 6 0 5.086601 -0.228489 -2.600798 84 6 0 6.971893 -1.674982 -2.937773 85 6 0 6.069969 -1.061765 -2.077254 86 6 0 5.012302 0.008424 -3.969519 87 6 0 5.934458 -0.596408 -4.815657 88 6 0 4.505459 0.937810 -0.623087 89 6 0 5.137425 2.260793 1.746418 90 6 0 3.798498 0.642974 0.537658 91 6 0 4.123998 1.301609 1.717714 92 6 0 5.827068 2.546749 0.570622 93 6 0 5.526166 1.882565 -0.612016 94 6 0 -5.681806 9.553919 -5.201089 95 6 0 -5.795357 9.506997 -3.808119 96 6 0 -6.878889 10.241445 -3.100751 97 6 0 -7.324893 11.480864 -3.568849 98 7 0 -7.380629 9.665701 -1.997379 99 6 0 -8.339075 10.307817 -1.319077 100 6 0 -8.843766 11.547602 -1.723491 101 6 0 -8.325219 12.138807 -2.866652 102 6 0 -4.648870 8.850767 -5.806559 103 6 0 -3.766042 8.131530 -5.013485 104 6 0 -3.950455 8.133746 -3.627102 105 7 0 -4.947520 8.809483 -3.041523 106 6 0 -8.852791 9.646202 -0.085576 107 6 0 -3.052172 7.367783 -2.721093 108 6 0 -1.720529 7.774857 -2.529815 109 6 0 -0.922492 7.084223 -1.625884 110 6 0 -1.434750 6.007851 -0.904980 111 6 0 -2.749004 5.592693 -1.103805 112 6 0 -3.561129 6.265152 -2.018779 113 6 0 -8.354647 10.031618 1.165837 114 6 0 -8.801454 9.382688 2.319995 115 6 0 -9.745059 8.364199 2.222607 116 6 0 -10.246453 7.990568 0.974517 117 6 0 -9.802626 8.617222 -0.183388 118 8 0 -10.234669 7.652087 3.283149 119 8 0 -0.561730 5.439183 -0.015733 120 6 0 -1.157122 8.978937 -3.239067 121 6 0 -4.965320 5.780548 -2.260150 122 6 0 -10.296903 8.158462 -1.527536 123 6 0 -7.318183 11.116750 1.280202 124 8 0 -4.241978 6.361924 5.158028 125 6 0 -1.044362 4.440061 0.873449 126 6 0 -9.679951 7.889826 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--------------------------------------------------------------------- SCF Done: -7466.003527737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 43 Item Value Threshold Converged? Energy change -0.000001 0.000001 NO Maximum Force 0.000053 0.000100 YES RMS Force 0.000009 0.000030 YES Maximum Displacement 0.015282 0.001000 NO RMS Displacement 0.000879 0.000600 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.787985 7.922033 0.441441 2 6 0 -6.756272 7.049671 0.412051 3 6 0 -7.570778 6.105384 0.366760 4 6 0 -8.291189 5.017036 0.334296 5 6 0 -8.851718 3.900457 0.319371 6 6 0 -9.282806 2.667655 0.311663 7 6 0 -9.546011 1.446483 0.312414 8 6 0 -9.653684 0.144864 0.319535 9 6 0 -9.596361 -1.102955 0.330351 10 6 0 -9.368885 -2.388937 0.347004 11 6 0 -8.992360 -3.579793 0.365642 12 6 0 -8.438339 -4.762269 0.387754 13 6 0 -7.757766 -5.809519 0.398566 14 6 0 -6.894988 -6.790332 0.394251 15 6 0 -5.932005 -7.584629 0.364329 16 6 0 -4.826807 -8.276768 0.327241 17 6 0 -3.705074 -8.819742 0.286217 18 6 0 -2.478017 -9.254533 0.208049 19 6 0 -1.263992 -9.530745 0.122011 20 6 0 0.035787 -9.639489 0.054145 21 6 0 1.282455 -9.575217 0.004661 22 6 0 2.564331 -9.329475 -0.047390 23 6 0 3.747775 -8.932542 -0.093555 24 6 0 4.916757 -8.351590 -0.139960 25 6 0 5.949025 -7.649566 -0.181072 26 6 0 6.919455 -6.776149 -0.221345 27 6 0 7.725253 -5.822382 -0.255747 28 6 0 8.427803 -4.721589 -0.288745 29 6 0 8.951058 -3.587518 -0.314548 30 6 0 9.334360 -2.339377 -0.352942 31 6 0 9.530576 -1.108259 -0.413751 32 6 0 9.590078 0.193240 -0.472197 33 6 0 9.521633 1.437759 -0.499558 34 6 0 9.323831 2.726865 -0.521421 35 6 0 8.987362 3.929086 -0.528178 36 6 0 8.449310 5.118853 -0.494574 37 6 0 7.777446 6.170127 -0.434403 38 6 0 6.932907 7.162727 -0.350498 39 6 0 6.007076 7.996461 -0.261435 40 6 0 4.932291 8.731355 -0.160837 41 6 0 3.820599 9.292053 -0.060352 42 6 0 2.591944 9.721406 0.047088 43 6 0 1.372377 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2.514278 207 1 0 11.928463 4.986808 3.439095 208 1 0 11.811049 4.784897 1.693715 209 1 0 8.895971 -0.464437 2.873854 210 1 0 10.485032 -0.127777 2.160001 211 1 0 10.287002 -0.099881 3.911257 212 1 0 14.641409 -0.579582 -3.547456 213 1 0 16.454586 0.577909 -2.257524 214 1 0 15.931688 1.466295 0.008816 215 1 0 15.467364 0.889930 2.188778 216 1 0 14.774518 1.768578 4.413398 217 1 0 12.418290 2.570359 4.714041 218 1 0 6.607067 3.295845 0.573465 219 1 0 6.073807 2.099988 -1.528326 220 1 0 3.577741 1.057015 2.623203 221 1 0 3.008987 -0.104056 0.498113 222 1 0 -0.536187 -8.638701 2.603828 223 1 0 -0.853555 -6.447802 1.492470 224 1 0 -2.269945 -4.780756 5.177053 225 1 0 -2.006158 -6.994729 6.281252 226 1 0 -7.608677 -5.181462 -2.799984 227 1 0 -3.367955 -5.829105 -2.697783 228 1 0 7.346807 1.262951 3.006129 229 1 0 8.540076 5.379446 2.803717 230 1 0 9.348155 -0.152833 -4.553016 231 1 0 10.709519 -4.028114 -3.310056 232 1 0 4.585949 3.613849 3.310636 233 1 0 5.587152 2.260865 3.858758 234 1 0 8.298567 -1.412063 -5.985482 235 1 0 7.341752 -2.893637 -5.848412 236 1 0 -1.679465 7.048139 1.489763 237 1 0 -3.117074 7.863195 3.345251 238 1 0 -2.405585 3.001062 2.725289 239 1 0 -3.802766 3.832749 4.609613 240 1 0 -5.911266 5.495047 3.204486 241 1 0 -5.508010 7.991447 6.669732 242 1 0 -8.284661 6.145427 3.014879 243 1 0 -7.878867 8.693545 6.437349 244 1 0 -10.975111 7.185269 0.918173 245 1 0 -8.379610 9.661218 3.273419 246 1 0 -9.621779 12.030118 -1.143855 247 1 0 -8.679616 13.110429 -3.202593 248 1 0 -6.866251 11.937490 -4.444862 249 1 0 -6.397102 10.101964 -5.798211 250 1 0 -4.535312 8.852742 -6.885152 251 1 0 -2.949814 7.555147 -5.445838 252 1 0 -5.695484 6.580179 -2.095902 253 1 0 -5.084096 5.443718 -3.294833 254 1 0 -5.214909 4.945856 -1.597391 255 1 0 0.101193 7.388373 -1.430391 256 1 0 -3.175801 4.766579 -0.534634 257 1 0 -7.754116 12.105596 1.075768 258 1 0 -6.890243 11.139714 2.283885 259 1 0 -6.510948 10.968596 0.558973 260 1 0 -2.076226 -13.035176 -0.278575 261 1 0 -0.805717 -13.623004 0.813609 262 1 0 -2.420402 -14.359198 0.830127 263 1 0 -0.334071 -12.127316 2.577553 264 1 0 -3.404043 -9.662776 4.285270 265 1 0 -0.656609 -2.897890 0.755601 266 1 0 -1.730889 -2.523865 -1.455458 267 1 0 -3.995160 -5.290599 1.975582 268 1 0 -5.089407 -4.881748 -0.206302 269 1 0 -5.146049 -14.254247 2.182571 270 1 0 -6.866025 -15.143234 0.588096 271 1 0 -7.293280 -13.900336 -1.526743 272 1 0 -6.437300 -13.339402 -3.591085 273 1 0 -6.827002 -11.944339 -5.616474 274 1 0 -6.567083 -9.457586 -5.438495 275 1 0 -3.462309 -3.695365 -3.147949 276 1 0 -4.327853 -2.333094 -2.422606 277 1 0 -0.157049 -9.241673 5.855797 278 1 0 -1.901429 -9.539468 5.853243 279 1 0 -6.112557 -11.388734 3.258660 280 1 0 -5.590158 -9.709253 3.483473 281 1 0 -5.881308 -10.349680 1.854500 282 1 0 -1.556208 3.630894 0.326383 283 1 0 -0.145745 4.005947 1.323263 284 1 0 -9.801772 8.952228 4.847543 285 1 0 -10.333963 7.309325 5.242294 --------------------------------------------------------------------- SCF Done: -7466.003528822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 44 Item Value Threshold Converged? Energy change -0.000001 0.000001 NO Maximum Force 0.000046 0.000100 YES RMS Force 0.000008 0.000030 YES Maximum Displacement 0.013374 0.001000 NO RMS Displacement 0.000749 0.000600 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.789451 7.922973 0.443498 2 6 0 -6.757956 7.050850 0.413565 3 6 0 -7.572530 6.106661 0.367829 4 6 0 -8.292967 5.018328 0.334953 5 6 0 -8.853433 3.901731 0.319739 6 6 0 -9.284558 2.668930 0.311956 7 6 0 -9.547499 1.447702 0.312699 8 6 0 -9.654820 0.146048 0.319819 9 6 0 -9.596986 -1.101750 0.330692 10 6 0 -9.368915 -2.387626 0.347449 11 6 0 -8.992064 -3.578377 0.366182 12 6 0 -8.437747 -4.760719 0.388380 13 6 0 -7.757138 -5.807936 0.399307 14 6 0 -6.894342 -6.788753 0.395154 15 6 0 -5.931381 -7.583066 0.365304 16 6 0 -4.826164 -8.275221 0.328212 17 6 0 -3.704369 -8.818054 0.287252 18 6 0 -2.477364 -9.253036 0.209033 19 6 0 -1.263358 -9.529281 0.122936 20 6 0 0.036410 -9.638240 0.054940 21 6 0 1.283070 -9.574150 0.005247 22 6 0 2.564993 -9.328654 -0.047089 23 6 0 3.748459 -8.931851 -0.093628 24 6 0 4.917498 -8.351033 -0.140502 25 6 0 5.949848 -7.649169 -0.182101 26 6 0 6.920309 -6.775799 -0.222903 27 6 0 7.726211 -5.822143 -0.257716 28 6 0 8.428921 -4.721455 -0.291049 29 6 0 8.952382 -3.587490 -0.317183 30 6 0 9.336081 -2.339470 -0.355763 31 6 0 9.532431 -1.108372 -0.416600 32 6 0 9.591907 0.193145 -0.474932 33 6 0 9.523299 1.437659 -0.501908 34 6 0 9.325129 2.726731 -0.523435 35 6 0 8.988062 3.928791 -0.529771 36 6 0 8.449218 5.118197 -0.495340 37 6 0 7.776774 6.169056 -0.434487 38 6 0 6.931981 7.161400 -0.350055 39 6 0 6.006073 7.995007 -0.260616 40 6 0 4.931330 8.729919 -0.159643 41 6 0 3.819715 9.290712 -0.058768 42 6 0 2.591154 9.720248 0.049099 43 6 0 1.371656 9.971514 0.152560 44 6 0 0.072835 10.062858 0.252482 45 6 0 -1.170329 9.964977 0.324531 46 6 0 -2.444423 9.684720 0.376908 47 6 0 -3.611683 9.242273 0.406967 48 6 0 -4.765219 8.634213 0.435542 49 6 0 15.180836 0.930637 -0.561456 50 6 0 13.891484 0.753351 -0.049863 51 6 0 13.528495 1.257800 1.302351 52 6 0 14.465632 1.275417 2.340175 53 7 0 12.267181 1.681159 1.467228 54 6 0 11.891606 2.138681 2.667883 55 6 0 12.769643 2.197284 3.754221 56 6 0 14.073996 1.755190 3.582660 57 6 0 15.467534 0.445820 -1.830185 58 6 0 14.466748 -0.192315 -2.549371 59 6 0 13.201146 -0.320579 -1.969996 60 7 0 12.922597 0.138383 -0.744152 61 6 0 10.472581 2.574886 2.801112 62 6 0 12.083260 -0.971634 -2.712114 63 6 0 11.933208 -2.366679 -2.674459 64 6 0 10.863748 -2.952391 -3.339970 65 6 0 9.938914 -2.165799 -4.027874 66 6 0 10.082702 -0.781609 -4.060305 67 6 0 11.161782 -0.178749 -3.408165 68 6 0 9.459686 1.612002 2.905515 69 6 0 8.123731 2.015722 2.966496 70 6 0 7.806510 3.370886 2.932873 71 6 0 8.818552 4.327034 2.845204 72 6 0 10.150954 3.941642 2.772375 73 8 0 6.535371 3.876197 2.959672 74 8 0 8.921369 -2.859375 -4.624573 75 6 0 12.881775 -3.216493 -1.873465 76 6 0 11.323765 1.315715 -3.457422 77 6 0 11.224564 4.982357 2.598662 78 6 0 9.797695 0.147371 2.959675 79 8 0 4.109919 0.317770 -1.806560 80 6 0 7.881391 -2.132834 -5.271874 81 6 0 5.437095 2.973095 3.035115 82 6 0 6.926259 -1.449071 -4.319671 83 6 0 5.091604 -0.233559 -2.609895 84 6 0 6.978778 -1.677587 -2.946682 85 6 0 6.075694 -1.065941 -2.086266 86 6 0 5.017574 0.003705 -3.978567 87 6 0 5.940790 -0.599654 -4.824563 88 6 0 4.508899 0.930196 -0.631345 89 6 0 5.139376 2.250259 1.740243 90 6 0 3.801509 0.633728 0.528698 91 6 0 4.126099 1.290950 1.709800 92 6 0 5.829582 2.537740 0.565175 93 6 0 5.529360 1.875176 -0.618558 94 6 0 -5.669201 9.554655 -5.199112 95 6 0 -5.786598 9.507408 -3.806451 96 6 0 -6.870912 10.243175 -3.101713 97 6 0 -7.313239 11.483901 -3.569991 98 7 0 -7.377050 9.667182 -2.000476 99 6 0 -8.336236 10.310578 -1.324285 100 6 0 -8.837355 11.551679 -1.729051 101 6 0 -8.314442 12.142964 -2.870175 102 6 0 -4.636062 8.849559 -5.801891 103 6 0 -3.756769 8.128348 -5.006704 104 6 0 -3.944608 8.130774 -3.620823 105 7 0 -4.942018 8.808287 -3.037643 106 6 0 -8.854756 9.649201 -0.092732 107 6 0 -3.050212 7.363357 -2.712282 108 6 0 -1.718206 7.767611 -2.517841 109 6 0 -0.924208 7.076359 -1.610672 110 6 0 -1.440775 6.001897 -0.890108 111 6 0 -2.755355 5.589261 -1.092340 112 6 0 -3.563501 6.262502 -2.010189 113 6 0 -8.361315 10.035086 1.160514 114 6 0 -8.812522 9.386661 2.313194 115 6 0 -9.755974 8.368277 2.212572 116 6 0 -10.252548 7.994148 0.962735 117 6 0 -9.804474 8.620477 -0.193754 118 8 0 -10.250161 7.657105 3.271599 119 8 0 -0.571779 5.432524 0.002578 120 6 0 -1.150001 8.969501 -3.227021 121 6 0 -4.968202 5.780960 -2.254562 122 6 0 -10.295063 8.162400 -1.539513 123 6 0 -7.325347 11.120356 1.278459 124 8 0 -4.264759 6.363816 5.165689 125 6 0 -1.058686 4.434565 0.890687 126 6 0 -9.699979 7.894674 4.567783 127 6 0 -1.954984 4.969237 1.986076 128 6 0 -3.540454 5.891115 4.077462 129 6 0 -2.156831 6.336146 2.167463 130 6 0 -2.958372 6.799909 3.204609 131 6 0 -3.347631 4.524522 3.919525 132 6 0 -2.562206 4.070589 2.865465 133 6 0 -5.583757 6.705114 4.960173 134 6 0 -8.258962 7.462459 4.706203 135 6 0 -6.141667 7.596529 5.875365 136 6 0 -7.468783 7.977588 5.735473 137 6 0 -7.690045 6.555514 3.818055 138 6 0 -6.354877 6.182739 3.925412 139 6 0 -6.362985 -12.255947 -3.537217 140 6 0 -6.014944 -11.620977 -2.340677 141 6 0 -5.793513 -12.400618 -1.092616 142 6 0 -6.531097 -13.559495 -0.831162 143 7 0 -4.875058 -11.925897 -0.237673 144 6 0 -4.661955 -12.584859 0.907438 145 6 0 -5.351997 -13.754006 1.240673 146 6 0 -6.300514 -14.244003 0.354135 147 6 0 -6.569637 -11.477162 -4.667934 148 6 0 -6.423742 -10.100069 -4.574736 149 6 0 -6.062382 -9.544590 -3.343795 150 7 0 -5.864632 -10.292454 -2.251210 151 6 0 -3.652565 -12.005022 1.839816 152 6 0 -5.864240 -8.076707 -3.185419 153 6 0 -6.973184 -7.219053 -3.105031 154 6 0 -6.767470 -5.861894 -2.891182 155 6 0 -5.476909 -5.354352 -2.744370 156 6 0 -4.375508 -6.201636 -2.835473 157 6 0 -4.564537 -7.566907 -3.060264 158 6 0 -4.045388 -11.026980 2.762560 159 6 0 -3.093383 -10.449667 3.607468 160 6 0 -1.765902 -10.862873 3.540379 161 6 0 -1.379707 -11.839702 2.621516 162 6 0 -2.311332 -12.411013 1.763827 163 8 0 -0.755894 -10.372349 4.322721 164 8 0 -5.409103 -4.011293 -2.490986 165 6 0 -8.376455 -7.758782 -3.187221 166 6 0 -3.373608 -8.479504 -3.163054 167 6 0 -1.874320 -13.412805 0.730152 168 6 0 -5.482011 -10.589464 2.846944 169 8 0 -1.669912 -4.227021 2.730065 170 6 0 -4.131825 -3.405964 -2.322490 171 6 0 -1.039782 -9.294497 5.210418 172 6 0 -3.484557 -3.683553 -0.983438 173 6 0 -2.264706 -4.110801 1.485301 174 6 0 -4.111867 -4.454821 -0.007900 175 6 0 -3.504847 -4.681840 1.221398 176 6 0 -1.623479 -3.332035 0.527955 177 6 0 -2.235003 -3.128047 -0.703365 178 6 0 -1.575065 -5.491795 3.281338 179 6 0 -1.251211 -7.969663 4.513672 180 6 0 -1.897325 -5.637665 4.626538 181 6 0 -1.741480 -6.879012 5.232599 182 6 0 -0.927454 -7.799779 3.169573 183 6 0 -1.098011 -6.571307 2.544406 184 1 0 -1.823624 9.829659 -3.147624 185 1 0 -0.184780 9.247990 -2.796488 186 1 0 -0.997784 8.777655 -4.295156 187 1 0 -11.102781 7.433633 -1.436771 188 1 0 -10.659762 9.002954 -2.140505 189 1 0 -9.478291 7.698025 -2.104521 190 1 0 10.445897 1.793092 -3.900313 191 1 0 11.474243 1.730585 -2.455531 192 1 0 12.201066 1.593794 -4.054713 193 1 0 12.604525 -4.272004 -1.927760 194 1 0 13.913714 -3.113124 -2.227502 195 1 0 12.873709 -2.910663 -0.820660 196 1 0 -3.330702 -8.955459 -4.150338 197 1 0 -2.441375 -7.930984 -3.005932 198 1 0 -3.432120 -9.284105 -2.423557 199 1 0 -8.603926 -8.146945 -4.186606 200 1 0 -8.516094 -8.587138 -2.483628 201 1 0 -9.106741 -6.980287 -2.952707 202 1 0 5.887273 -0.405972 -5.894313 203 1 0 7.731110 -2.345100 -2.542591 204 1 0 6.126109 -1.241648 -1.015530 205 1 0 4.242052 0.658940 -4.362231 206 1 0 10.789224 5.981040 2.514016 207 1 0 11.927127 4.985638 3.439454 208 1 0 11.810859 4.783567 1.693998 209 1 0 8.898582 -0.467914 2.871102 210 1 0 10.487181 -0.130000 2.156819 211 1 0 10.289705 -0.102739 3.908159 212 1 0 14.644743 -0.579037 -3.548787 213 1 0 16.457394 0.578335 -2.258038 214 1 0 15.933808 1.466028 0.008316 215 1 0 15.469171 0.890824 2.187549 216 1 0 14.775694 1.769018 4.412025 217 1 0 12.418844 2.569215 4.712616 218 1 0 6.608284 3.291538 0.571941 219 1 0 6.075623 2.097314 -1.530704 220 1 0 3.578354 1.051294 2.619351 221 1 0 3.010454 -0.108491 0.493401 222 1 0 -0.534470 -8.637216 2.604220 223 1 0 -0.852792 -6.445608 1.493699 224 1 0 -2.270169 -4.780969 5.178825 225 1 0 -2.005170 -6.995173 6.282201 226 1 0 -7.607437 -5.179495 -2.799237 227 1 0 -3.366822 -5.827886 -2.696731 228 1 0 7.348332 1.258370 3.003268 229 1 0 8.538920 5.375773 2.803227 230 1 0 9.351509 -0.152293 -4.555554 231 1 0 10.713358 -4.027882 -3.313948 232 1 0 4.585878 3.607396 3.308954 233 1 0 5.587839 2.254712 3.856190 234 1 0 8.302719 -1.411099 -5.988903 235 1 0 7.346361 -2.893104 -5.853163 236 1 0 -1.686231 7.046499 1.495816 237 1 0 -3.125902 7.863168 3.348775 238 1 0 -2.412916 3.000493 2.734534 239 1 0 -3.812311 3.833889 4.616506 240 1 0 -5.919211 5.496182 3.206684 241 1 0 -5.520098 7.994192 6.671263 242 1 0 -8.292300 6.147170 3.013545 243 1 0 -7.890349 8.696816 6.435283 244 1 0 -10.978199 7.187246 0.911883 245 1 0 -8.386451 9.663699 3.270686 246 1 0 -9.619340 12.032112 -1.148079 247 1 0 -8.673516 13.112066 -3.205356 248 1 0 -6.859322 11.937945 -4.445303 249 1 0 -6.390545 10.101426 -5.798421 250 1 0 -4.528375 8.850412 -6.883041 251 1 0 -2.945678 7.551967 -5.441818 252 1 0 -5.695923 6.581039 -2.094492 253 1 0 -5.084463 5.443095 -3.291849 254 1 0 -5.217840 4.946459 -1.594183 255 1 0 0.100424 7.384171 -1.422051 256 1 0 -3.180068 4.765759 -0.528786 257 1 0 -7.757189 12.107367 1.073292 258 1 0 -6.895369 11.141872 2.283194 259 1 0 -6.513164 10.970278 0.558934 260 1 0 -2.076245 -13.033762 -0.278665 261 1 0 -0.805033 -13.621695 0.812720 262 1 0 -2.419637 -14.358064 0.829917 263 1 0 -0.332892 -12.126572 2.577176 264 1 0 -3.402292 -9.662203 4.286114 265 1 0 -0.655667 -2.897724 0.757500 266 1 0 -1.729114 -2.523472 -1.453887 267 1 0 -3.995728 -5.288727 1.976810 268 1 0 -5.089088 -4.879649 -0.205416 269 1 0 -5.145153 -14.252886 2.183216 270 1 0 -6.865642 -15.141664 0.589219 271 1 0 -7.293195 -13.898764 -1.525635 272 1 0 -6.438579 -13.337538 -3.589988 273 1 0 -6.828014 -11.942388 -5.615180 274 1 0 -6.566989 -9.455797 -5.437407 275 1 0 -3.460594 -3.694121 -3.146751 276 1 0 -4.326069 -2.331695 -2.421718 277 1 0 -0.154770 -9.241036 5.855484 278 1 0 -1.898996 -9.539420 5.853901 279 1 0 -6.111333 -11.387556 3.259884 280 1 0 -5.588379 -9.708177 3.484752 281 1 0 -5.880122 -10.348364 1.855846 282 1 0 -1.562517 3.628925 0.334514 283 1 0 -0.153121 4.003038 1.333198 284 1 0 -9.811039 8.955293 4.842709 285 1 0 -10.344418 7.312708 5.237045 --------------------------------------------------------------------- SCF Done: -7466.003529635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 45 Item Value Threshold Converged? Energy change -0.000001 0.000001 YES Maximum Force 0.000031 0.000100 YES RMS Force 0.000007 0.000030 YES Maximum Displacement 0.009968 0.001000 NO RMS Displacement 0.000575 0.000600 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.790480 7.923971 0.444844 2 6 0 -6.759145 7.052015 0.414503 3 6 0 -7.573782 6.107902 0.368477 4 6 0 -8.294163 5.019518 0.335375 5 6 0 -8.854558 3.902891 0.320002 6 6 0 -9.285697 2.670080 0.312170 7 6 0 -9.548400 1.448796 0.312854 8 6 0 -9.655400 0.147104 0.319900 9 6 0 -9.597139 -1.100678 0.330788 10 6 0 -9.368601 -2.386478 0.347632 11 6 0 -8.991561 -3.577166 0.366462 12 6 0 -8.437166 -4.759478 0.388760 13 6 0 -7.756626 -5.806729 0.399818 14 6 0 -6.893896 -6.787625 0.395849 15 6 0 -5.930993 -7.582000 0.366130 16 6 0 -4.825770 -8.274195 0.329103 17 6 0 -3.703925 -8.816909 0.288235 18 6 0 -2.476970 -9.252081 0.210043 19 6 0 -1.262971 -9.528344 0.123946 20 6 0 0.036784 -9.637472 0.055860 21 6 0 1.283443 -9.573529 0.006008 22 6 0 2.565403 -9.328261 -0.046545 23 6 0 3.748897 -8.931581 -0.093422 24 6 0 4.917966 -8.350863 -0.140756 25 6 0 5.950350 -7.649072 -0.182832 26 6 0 6.920769 -6.775683 -0.224128 27 6 0 7.726675 -5.822043 -0.259300 28 6 0 8.429470 -4.721418 -0.292893 29 6 0 8.953038 -3.587506 -0.319295 30 6 0 9.337032 -2.339576 -0.358020 31 6 0 9.533525 -1.108499 -0.418809 32 6 0 9.592954 0.193043 -0.476960 33 6 0 9.524219 1.437541 -0.503577 34 6 0 9.325827 2.726599 -0.524774 35 6 0 8.988434 3.928561 -0.530698 36 6 0 8.449111 5.117749 -0.495533 37 6 0 7.776287 6.168321 -0.434076 38 6 0 6.931274 7.160446 -0.349176 39 6 0 6.005287 7.993926 -0.259414 40 6 0 4.930592 8.728880 -0.158154 41 6 0 3.819053 9.289795 -0.057023 42 6 0 2.590599 9.719587 0.051083 43 6 0 1.371163 9.971083 0.154799 44 6 0 0.072358 10.062491 0.254961 45 6 0 -1.170810 9.964787 0.327114 46 6 0 -2.445003 9.684885 0.379446 47 6 0 -3.612414 9.242820 0.409230 48 6 0 -4.766180 8.635115 0.437334 49 6 0 15.182422 0.930324 -0.561978 50 6 0 13.892887 0.752963 -0.050808 51 6 0 13.529517 1.257057 1.301393 52 6 0 14.466605 1.275135 2.339259 53 7 0 12.267906 1.679676 1.466313 54 6 0 11.892134 2.137118 2.666943 55 6 0 12.770189 2.196256 3.753264 56 6 0 14.074677 1.754735 3.581748 57 6 0 15.469408 0.446038 -1.830843 58 6 0 14.468801 -0.191866 -2.550469 59 6 0 13.203056 -0.320363 -1.971512 60 7 0 12.924138 0.138276 -0.745586 61 6 0 10.472897 2.572602 2.799984 62 6 0 12.085419 -0.971323 -2.714023 63 6 0 11.935626 -2.366396 -2.676963 64 6 0 10.866385 -2.952032 -3.342901 65 6 0 9.941464 -2.165349 -4.030588 66 6 0 10.084918 -0.781101 -4.062332 67 6 0 11.163786 -0.178315 -3.409753 68 6 0 9.460434 1.609170 2.903875 69 6 0 8.124276 2.012197 2.964912 70 6 0 7.806394 3.367221 2.931913 71 6 0 8.817996 4.323894 2.844763 72 6 0 10.150589 3.939213 2.771879 73 8 0 6.535042 3.871921 2.958804 74 8 0 8.924301 -2.858926 -4.627901 75 6 0 12.884203 -3.216417 -1.876209 76 6 0 11.325470 1.316215 -3.458337 77 6 0 11.223693 4.980528 2.598590 78 6 0 9.799147 0.144669 2.957605 79 8 0 4.111326 0.315919 -1.810062 80 6 0 7.884386 -2.132405 -5.275277 81 6 0 5.437166 2.968351 3.033609 82 6 0 6.928658 -1.449396 -4.323151 83 6 0 5.093300 -0.234937 -2.613357 84 6 0 6.980935 -1.678368 -2.950211 85 6 0 6.077485 -1.067268 -2.089805 86 6 0 5.019544 0.002786 -3.981970 87 6 0 5.943091 -0.600053 -4.827960 88 6 0 4.509969 0.927605 -0.634352 89 6 0 5.139837 2.246191 1.738272 90 6 0 3.802220 0.630458 0.525333 91 6 0 4.126562 1.286920 1.706912 92 6 0 5.830235 2.534524 0.563511 93 6 0 5.530328 1.872652 -0.620697 94 6 0 -5.665802 9.553883 -5.198849 95 6 0 -5.784040 9.507265 -3.806243 96 6 0 -6.868500 10.243666 -3.102509 97 6 0 -7.309762 11.484650 -3.571125 98 7 0 -7.375975 9.667757 -2.001797 99 6 0 -8.335507 10.311589 -1.326427 100 6 0 -8.835512 11.552998 -1.731571 101 6 0 -8.311274 12.144128 -2.872158 102 6 0 -4.632544 8.848214 -5.800755 103 6 0 -3.753989 8.127030 -5.004712 104 6 0 -3.942655 8.130023 -3.618961 105 7 0 -4.940138 8.808200 -3.036604 106 6 0 -8.855586 9.650364 -0.095458 107 6 0 -3.049435 7.362489 -2.709400 108 6 0 -1.717352 7.765928 -2.513973 109 6 0 -0.924657 7.074730 -1.605592 110 6 0 -1.442593 6.001021 -0.884892 111 6 0 -2.757221 5.589039 -1.088274 112 6 0 -3.564073 6.262257 -2.007230 113 6 0 -8.363567 10.036512 1.158303 114 6 0 -8.816129 9.388293 2.310564 115 6 0 -9.759528 8.369941 2.209048 116 6 0 -10.254615 7.995567 0.958695 117 6 0 -9.805256 8.621710 -0.197411 118 8 0 -10.255165 7.659136 3.267651 119 8 0 -0.574871 5.431673 0.009054 120 6 0 -1.147708 8.967015 -3.223367 121 6 0 -4.968850 5.781505 -2.252751 122 6 0 -10.294734 8.163818 -1.543628 123 6 0 -7.327834 11.121877 1.277320 124 8 0 -4.272629 6.363565 5.168705 125 6 0 -1.062969 4.433766 0.896566 126 6 0 -9.706481 7.896853 4.564440 127 6 0 -1.959916 4.968609 1.991359 128 6 0 -3.547314 5.890894 4.081163 129 6 0 -2.162689 6.335508 2.171822 130 6 0 -2.965182 6.799479 3.208120 131 6 0 -3.353647 4.524306 3.924098 132 6 0 -2.567271 4.070160 2.870850 133 6 0 -5.591184 6.705652 4.961694 134 6 0 -8.265788 7.464125 4.704641 135 6 0 -6.149657 7.597645 5.875971 136 6 0 -7.476458 7.979276 5.734551 137 6 0 -7.696335 6.556621 3.817409 138 6 0 -6.361467 6.183292 3.926267 139 6 0 -6.362948 -12.254541 -3.536439 140 6 0 -6.014746 -11.619679 -2.339904 141 6 0 -5.793330 -12.399450 -1.091961 142 6 0 -6.530710 -13.558490 -0.830647 143 7 0 -4.874883 -11.924686 -0.236974 144 6 0 -4.661420 -12.583941 0.907917 145 6 0 -5.351203 -13.753321 1.240909 146 6 0 -6.299827 -14.243225 0.354469 147 6 0 -6.569468 -11.475685 -4.667160 148 6 0 -6.423322 -10.098656 -4.573952 149 6 0 -6.061860 -9.543225 -3.343000 150 7 0 -5.864166 -10.291132 -2.250429 151 6 0 -3.651865 -12.004332 1.840242 152 6 0 -5.863400 -8.075413 -3.184527 153 6 0 -6.972185 -7.217541 -3.104335 154 6 0 -6.766214 -5.860412 -2.890494 155 6 0 -5.475601 -5.353127 -2.743483 156 6 0 -4.374333 -6.200627 -2.834367 157 6 0 -4.563593 -7.565854 -3.059160 158 6 0 -4.044497 -11.026443 2.763229 159 6 0 -3.092337 -10.449310 3.608091 160 6 0 -1.764890 -10.862536 3.540753 161 6 0 -1.378897 -11.839330 2.621722 162 6 0 -2.310690 -12.410433 1.764073 163 8 0 -0.754718 -10.372125 4.322945 164 8 0 -5.407597 -4.010082 -2.490050 165 6 0 -8.375554 -7.756992 -3.186571 166 6 0 -3.372856 -8.478753 -3.161583 167 6 0 -1.873816 -13.412153 0.730257 168 6 0 -5.481106 -10.588943 2.848033 169 8 0 -1.670004 -4.226500 2.732074 170 6 0 -4.130254 -3.405029 -2.321259 171 6 0 -1.038559 -9.294566 5.211002 172 6 0 -3.483378 -3.682837 -0.982052 173 6 0 -2.264362 -4.110221 1.487085 174 6 0 -4.111207 -4.453875 -0.006608 175 6 0 -3.504582 -4.680978 1.222845 176 6 0 -1.622705 -3.331617 0.529918 177 6 0 -2.233821 -3.127592 -0.701621 178 6 0 -1.574814 -5.491397 3.283020 179 6 0 -1.250318 -7.969543 4.514634 180 6 0 -1.897322 -5.637803 4.628110 181 6 0 -1.741104 -6.879274 5.233795 182 6 0 -0.926524 -7.799196 3.170597 183 6 0 -1.097361 -6.570561 2.545830 184 1 0 -1.820547 9.827849 -3.144587 185 1 0 -0.182412 9.244738 -2.792520 186 1 0 -0.995271 8.774663 -4.291376 187 1 0 -11.102888 7.435430 -1.441620 188 1 0 -10.658556 9.004571 -2.144876 189 1 0 -9.477706 7.699130 -2.107999 190 1 0 10.447562 1.793586 -3.901157 191 1 0 11.475509 1.730581 -2.456172 192 1 0 12.202857 1.594791 -4.055252 193 1 0 12.607659 -4.272044 -1.931755 194 1 0 13.916339 -3.112007 -2.229347 195 1 0 12.875219 -2.911623 -0.823098 196 1 0 -3.329904 -8.954923 -4.148761 197 1 0 -2.440555 -7.930365 -3.004406 198 1 0 -3.431729 -9.283176 -2.421925 199 1 0 -8.602909 -8.145496 -4.185848 200 1 0 -8.515547 -8.585068 -2.482715 201 1 0 -9.105680 -6.978225 -2.952465 202 1 0 5.889942 -0.405761 -5.897620 203 1 0 7.733533 -2.345615 -2.546176 204 1 0 6.127635 -1.243394 -1.019123 205 1 0 4.243856 0.657856 -4.365582 206 1 0 10.787737 5.978961 2.514069 207 1 0 11.926161 4.984105 3.439449 208 1 0 11.810175 4.782278 1.693931 209 1 0 8.900297 -0.471019 2.869177 210 1 0 10.488542 -0.132209 2.154503 211 1 0 10.291568 -0.105391 3.905890 212 1 0 14.647029 -0.578105 -3.550036 213 1 0 16.459395 0.578638 -2.258369 214 1 0 15.935279 1.465560 0.008077 215 1 0 15.470319 0.890963 2.186778 216 1 0 14.776383 1.768927 4.411103 217 1 0 12.419176 2.568098 4.711619 218 1 0 6.608906 3.288339 0.570842 219 1 0 6.076715 2.095621 -1.532570 220 1 0 3.578362 1.046817 2.616076 221 1 0 3.011162 -0.111722 0.489291 222 1 0 -0.533274 -8.636371 2.605039 223 1 0 -0.852294 -6.444251 1.495156 224 1 0 -2.270626 -4.781473 5.180655 225 1 0 -2.005096 -6.995855 6.283277 226 1 0 -7.606070 -5.177852 -2.798721 227 1 0 -3.365582 -5.827110 -2.695469 228 1 0 7.349296 1.254400 3.001400 229 1 0 8.537858 5.372513 2.803127 230 1 0 9.353663 -0.151668 -4.557339 231 1 0 10.716193 -4.027559 -3.317246 232 1 0 4.585615 3.602035 3.307836 233 1 0 5.588095 2.249492 3.854250 234 1 0 8.305821 -1.410185 -5.991763 235 1 0 7.349791 -2.892516 -5.857174 236 1 0 -1.692308 7.045689 1.499867 237 1 0 -3.133263 7.862767 3.351467 238 1 0 -2.417760 3.000040 2.740352 239 1 0 -3.818274 3.833905 4.621346 240 1 0 -5.925221 5.496368 3.208236 241 1 0 -5.528774 7.995339 6.672390 242 1 0 -8.297978 6.148232 3.012478 243 1 0 -7.898417 8.698898 6.433716 244 1 0 -10.980400 7.188826 0.907166 245 1 0 -8.391197 9.665557 3.268498 246 1 0 -9.617815 12.033835 -1.151351 247 1 0 -8.669485 13.113477 -3.207549 248 1 0 -6.854867 11.938361 -4.446104 249 1 0 -6.386659 10.100687 -5.798728 250 1 0 -4.524130 8.848572 -6.881827 251 1 0 -2.942881 7.550199 -5.439204 252 1 0 -5.696166 6.582182 -2.093830 253 1 0 -5.084370 5.443302 -3.290011 254 1 0 -5.219620 4.947481 -1.592204 255 1 0 0.099862 7.382328 -1.416033 256 1 0 -3.182966 4.766129 -0.524627 257 1 0 -7.759358 12.108776 1.070980 258 1 0 -6.899326 11.143863 2.282665 259 1 0 -6.514598 10.971508 0.559032 260 1 0 -2.076051 -13.032991 -0.278459 261 1 0 -0.804508 -13.621004 0.812545 262 1 0 -2.419070 -14.357449 0.830027 263 1 0 -0.332117 -12.126292 2.577228 264 1 0 -3.401151 -9.661930 4.286877 265 1 0 -0.654893 -2.897484 0.759797 266 1 0 -1.727569 -2.523075 -1.451948 267 1 0 -3.995912 -5.287656 1.978137 268 1 0 -5.088508 -4.878423 -0.204362 269 1 0 -5.144051 -14.252448 2.183259 270 1 0 -6.864755 -15.141043 0.589433 271 1 0 -7.292900 -13.897701 -1.525044 272 1 0 -6.438714 -13.336111 -3.589330 273 1 0 -6.827906 -11.940866 -5.614411 274 1 0 -6.566532 -9.454368 -5.436621 275 1 0 -3.458807 -3.693185 -3.145344 276 1 0 -4.324243 -2.330709 -2.420477 277 1 0 -0.153474 -9.241087 5.855954 278 1 0 -1.897654 -9.539738 5.854546 279 1 0 -6.110342 -11.387119 3.260933 280 1 0 -5.587266 -9.707809 3.486090 281 1 0 -5.879429 -10.347574 1.857089 282 1 0 -1.566697 3.628460 0.339816 283 1 0 -0.158019 4.001718 1.339815 284 1 0 -9.817445 8.957584 4.838987 285 1 0 -10.351959 7.315382 5.233130 --------------------------------------------------------------------- SCF Done: -7466.003530286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 46 Item Value Threshold Converged? Energy change -0.000001 0.000001 YES Maximum Force 0.000035 0.000100 YES RMS Force 0.000006 0.000030 YES Maximum Displacement 0.010342 0.001000 NO RMS Displacement 0.000555 0.000600 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.791709 7.924878 0.446420 2 6 0 -6.760574 7.053155 0.415763 3 6 0 -7.575316 6.109143 0.369543 4 6 0 -8.295582 5.020676 0.336321 5 6 0 -8.855896 3.904013 0.320848 6 6 0 -9.286977 2.671171 0.312965 7 6 0 -9.549411 1.449830 0.313523 8 6 0 -9.656048 0.148101 0.320395 9 6 0 -9.597362 -1.099661 0.331225 10 6 0 -9.368370 -2.385385 0.348107 11 6 0 -8.991130 -3.576003 0.366991 12 6 0 -8.436702 -4.758307 0.389336 13 6 0 -7.756180 -5.805557 0.400462 14 6 0 -6.893498 -6.786508 0.396612 15 6 0 -5.930634 -7.580919 0.366959 16 6 0 -4.825385 -8.273101 0.329931 17 6 0 -3.703474 -8.815661 0.289098 18 6 0 -2.476576 -9.250997 0.210880 19 6 0 -1.262587 -9.527288 0.124740 20 6 0 0.037144 -9.636613 0.056531 21 6 0 1.283810 -9.572861 0.006512 22 6 0 2.565809 -9.327873 -0.046234 23 6 0 3.749359 -8.931380 -0.093449 24 6 0 4.918477 -8.350819 -0.141278 25 6 0 5.950913 -7.649122 -0.183855 26 6 0 6.921317 -6.775751 -0.225634 27 6 0 7.727218 -5.822111 -0.261112 28 6 0 8.430115 -4.721567 -0.294901 29 6 0 8.953758 -3.587689 -0.321554 30 6 0 9.337989 -2.339835 -0.360441 31 6 0 9.534664 -1.108785 -0.421184 32 6 0 9.593990 0.192785 -0.479157 33 6 0 9.525092 1.437268 -0.505416 34 6 0 9.326502 2.726311 -0.526301 35 6 0 8.988873 3.928203 -0.531830 36 6 0 8.449156 5.117206 -0.495910 37 6 0 7.775976 6.167505 -0.433805 38 6 0 6.930645 7.159321 -0.348365 39 6 0 6.004476 7.992550 -0.258204 40 6 0 4.929758 8.727425 -0.156574 41 6 0 3.818250 9.288353 -0.055126 42 6 0 2.589900 9.718374 0.053254 43 6 0 1.370535 9.970146 0.157227 44 6 0 0.071759 10.061712 0.257606 45 6 0 -1.171422 9.964272 0.329836 46 6 0 -2.445720 9.684819 0.382108 47 6 0 -3.613291 9.243162 0.411624 48 6 0 -4.767288 8.635852 0.439287 49 6 0 15.183998 0.929920 -0.562251 50 6 0 13.894283 0.752362 -0.051580 51 6 0 13.530419 1.255957 1.300659 52 6 0 14.467338 1.274413 2.338662 53 7 0 12.268525 1.677832 1.465505 54 6 0 11.892398 2.135144 2.666065 55 6 0 12.770346 2.194800 3.752469 56 6 0 14.075006 1.753827 3.581125 57 6 0 15.471402 0.446162 -1.831238 58 6 0 14.471006 -0.191460 -2.551415 59 6 0 13.205109 -0.320331 -1.972901 60 7 0 12.925780 0.137909 -0.746906 61 6 0 10.472949 2.569972 2.798776 62 6 0 12.087753 -0.971213 -2.715862 63 6 0 11.938273 -2.366333 -2.679332 64 6 0 10.869320 -2.951976 -3.345722 65 6 0 9.944338 -2.165271 -4.033292 66 6 0 10.087419 -0.780963 -4.064445 67 6 0 11.166009 -0.178171 -3.411405 68 6 0 9.460823 1.606105 2.902098 69 6 0 8.124486 2.008561 2.962988 70 6 0 7.806071 3.363483 2.930560 71 6 0 8.817314 4.320567 2.843961 72 6 0 10.150061 3.936473 2.771102 73 8 0 6.534532 3.867719 2.957450 74 8 0 8.927507 -2.858894 -4.631118 75 6 0 12.886835 -3.216435 -1.878673 76 6 0 11.327337 1.316442 -3.459385 77 6 0 11.222767 4.978251 2.598164 78 6 0 9.800080 0.141696 2.955538 79 8 0 4.112873 0.314220 -1.814275 80 6 0 7.887736 -2.132384 -5.278711 81 6 0 5.436937 2.963789 3.031488 82 6 0 6.931549 -1.449747 -4.326791 83 6 0 5.095219 -0.236263 -2.617352 84 6 0 6.983266 -1.679252 -2.953898 85 6 0 6.079328 -1.068620 -2.093691 86 6 0 5.021945 0.001849 -3.985929 87 6 0 5.945982 -0.600499 -4.831729 88 6 0 4.511001 0.925250 -0.638048 89 6 0 5.140015 2.242427 1.735617 90 6 0 3.802950 0.627225 0.521257 91 6 0 4.126854 1.283081 1.703280 92 6 0 5.830789 2.531555 0.561247 93 6 0 5.531201 1.870425 -0.623461 94 6 0 -5.662465 9.552435 -5.198533 95 6 0 -5.781554 9.506670 -3.805981 96 6 0 -6.866321 10.243662 -3.103404 97 6 0 -7.306686 11.484727 -3.572606 98 7 0 -7.375047 9.668021 -2.003085 99 6 0 -8.335108 10.312204 -1.328768 100 6 0 -8.834261 11.553724 -1.734594 101 6 0 -8.308668 12.144603 -2.874679 102 6 0 -4.628942 8.846313 -5.799478 103 6 0 -3.751070 8.125348 -5.002451 104 6 0 -3.940669 8.129004 -3.616839 105 7 0 -4.938288 8.807828 -3.035445 106 6 0 -8.856693 9.651241 -0.098280 107 6 0 -3.048663 7.361371 -2.706180 108 6 0 -1.716452 7.763889 -2.509783 109 6 0 -0.925125 7.072700 -1.600214 110 6 0 -1.444506 5.999812 -0.879325 111 6 0 -2.759242 5.588655 -1.083736 112 6 0 -3.564737 6.261858 -2.003874 113 6 0 -8.366178 10.037824 1.155947 114 6 0 -8.820152 9.389945 2.307858 115 6 0 -9.763430 8.371575 2.205559 116 6 0 -10.256952 7.996773 0.954707 117 6 0 -9.806223 8.622553 -0.201073 118 8 0 -10.260515 7.661233 3.263816 119 8 0 -0.578068 5.430551 0.015951 120 6 0 -1.145280 8.964118 -3.219406 121 6 0 -4.969610 5.781927 -2.250579 122 6 0 -10.294240 8.164412 -1.547717 123 6 0 -7.330620 11.123224 1.275927 124 8 0 -4.280301 6.365919 5.171854 125 6 0 -1.067627 4.433165 0.903239 126 6 0 -9.713416 7.899427 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-0.803829 -13.620331 0.812364 262 1 0 -2.418378 -14.356785 0.829870 263 1 0 -0.331270 -12.126028 2.577141 264 1 0 -3.400027 -9.661709 4.287472 265 1 0 -0.654000 -2.896795 0.762421 266 1 0 -1.726178 -2.522144 -1.449578 267 1 0 -3.995231 -5.287256 1.979579 268 1 0 -5.087420 -4.877719 -0.202991 269 1 0 -5.142436 -14.252439 2.182567 270 1 0 -6.863371 -15.140633 0.588784 271 1 0 -7.292201 -13.896549 -1.525052 272 1 0 -6.438136 -13.334325 -3.589075 273 1 0 -6.827298 -11.938841 -5.614012 274 1 0 -6.565880 -9.452386 -5.435924 275 1 0 -3.457074 -3.691907 -3.143439 276 1 0 -4.322459 -2.329405 -2.418656 277 1 0 -0.152221 -9.241443 5.856546 278 1 0 -1.896424 -9.540253 5.855146 279 1 0 -6.109138 -11.386973 3.261695 280 1 0 -5.586281 -9.707722 3.487393 281 1 0 -5.878743 -10.346845 1.858144 282 1 0 -1.571229 3.627997 0.346183 283 1 0 -0.163385 4.000760 1.347623 284 1 0 -9.824549 8.960287 4.835194 285 1 0 -10.359831 7.318392 5.229366 --------------------------------------------------------------------- SCF Done: -7466.003530899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 47 Item Value Threshold Converged? Energy change -0.000001 0.000001 YES Maximum Force 0.000044 0.000100 YES RMS Force 0.000007 0.000030 YES Maximum Displacement 0.009614 0.001000 NO RMS Displacement 0.000541 0.000600 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.792861 7.925946 0.447812 2 6 0 -6.761904 7.054443 0.416861 3 6 0 -7.576751 6.110519 0.370516 4 6 0 -8.296820 5.021925 0.337285 5 6 0 -8.857010 3.905198 0.321811 6 6 0 -9.287911 2.672292 0.313949 7 6 0 -9.550028 1.450884 0.314385 8 6 0 -9.656277 0.149120 0.321044 9 6 0 -9.597221 -1.098621 0.331775 10 6 0 -9.367870 -2.384285 0.348658 11 6 0 -8.990489 -3.574847 0.367579 12 6 0 -8.436145 -4.757190 0.389963 13 6 0 -7.755652 -5.804448 0.401159 14 6 0 -6.893067 -6.785479 0.397445 15 6 0 -5.930272 -7.579969 0.367895 16 6 0 -4.825029 -8.272156 0.330891 17 6 0 -3.703059 -8.814585 0.290092 18 6 0 -2.476232 -9.250076 0.211850 19 6 0 -1.262261 -9.526421 0.125649 20 6 0 0.037436 -9.635956 0.057256 21 6 0 1.284109 -9.572392 0.006997 22 6 0 2.566135 -9.327654 -0.046004 23 6 0 3.749737 -8.931336 -0.093617 24 6 0 4.918890 -8.350915 -0.141981 25 6 0 5.951362 -7.649284 -0.185082 26 6 0 6.921754 -6.775938 -0.227353 27 6 0 7.727612 -5.822264 -0.263137 28 6 0 8.430601 -4.721795 -0.297113 29 6 0 8.954280 -3.587934 -0.324033 30 6 0 9.338676 -2.340141 -0.363092 31 6 0 9.535544 -1.109115 -0.423722 32 6 0 9.594712 0.192477 -0.481429 33 6 0 9.525641 1.436955 -0.507294 34 6 0 9.326943 2.725983 -0.527835 35 6 0 8.989197 3.927839 -0.532911 36 6 0 8.449188 5.116684 -0.496147 37 6 0 7.775718 6.166749 -0.433316 38 6 0 6.930069 7.158249 -0.347265 39 6 0 6.003707 7.991205 -0.256636 40 6 0 4.928958 8.725976 -0.154572 41 6 0 3.817469 9.286880 -0.052791 42 6 0 2.589230 9.717151 0.055819 43 6 0 1.369947 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4.317130 2.843038 72 6 0 10.149190 3.933487 2.770288 73 8 0 6.533671 3.863608 2.956005 74 8 0 8.930558 -2.859092 -4.634259 75 6 0 12.889264 -3.216476 -1.880892 76 6 0 11.329007 1.316504 -3.460495 77 6 0 11.221596 4.975623 2.597711 78 6 0 9.800336 0.138529 2.953558 79 8 0 4.114383 0.313023 -1.818933 80 6 0 7.890975 -2.132579 -5.282170 81 6 0 5.436309 2.959339 3.029193 82 6 0 6.934249 -1.450282 -4.330543 83 6 0 5.097116 -0.237264 -2.621660 84 6 0 6.985148 -1.680413 -2.957712 85 6 0 6.080806 -1.069998 -2.097792 86 6 0 5.024744 0.001548 -3.990167 87 6 0 5.949201 -0.600575 -4.835681 88 6 0 4.511898 0.923292 -0.642093 89 6 0 5.139897 2.238903 1.732702 90 6 0 3.803400 0.624369 0.516724 91 6 0 4.126909 1.279428 1.699295 92 6 0 5.831069 2.528988 0.558786 93 6 0 5.531983 1.868566 -0.626442 94 6 0 -5.659415 9.551681 -5.198338 95 6 0 -5.779320 9.506651 -3.805843 96 6 0 -6.864520 10.244004 -3.104308 97 6 0 -7.304300 11.485009 -3.574130 98 7 0 -7.374253 9.668620 -2.004308 99 6 0 -8.334912 10.312956 -1.331032 100 6 0 -8.833583 11.554447 -1.737556 101 6 0 -8.306871 12.145110 -2.877235 102 6 0 -4.625588 8.845216 -5.798389 103 6 0 -3.748322 8.124472 -5.000457 104 6 0 -3.938845 8.128708 -3.614979 105 7 0 -4.936624 8.808054 -3.034517 106 6 0 -8.857726 9.652203 -0.100931 107 6 0 -3.047920 7.360989 -2.703324 108 6 0 -1.715631 7.762785 -2.505968 109 6 0 -0.925580 7.071652 -1.595289 110 6 0 -1.446292 5.999525 -0.874191 111 6 0 -2.761060 5.589015 -1.079608 112 6 0 -3.565286 6.262159 -2.000899 113 6 0 -8.368582 10.039132 1.153704 114 6 0 -8.823854 9.391559 2.305299 115 6 0 -9.767071 8.373234 2.202284 116 6 0 -10.259142 7.998032 0.950972 117 6 0 -9.807082 8.623427 -0.204491 118 8 0 -10.265470 7.663299 3.260219 119 8 0 -0.580974 5.430294 0.022199 120 6 0 -1.143144 8.962283 -3.215754 121 6 0 -4.970176 5.782825 -2.248761 122 6 0 -10.293494 8.164803 -1.551538 123 6 0 -7.333061 11.124446 1.274518 124 8 0 -4.287617 6.367224 5.174721 125 6 0 -1.071759 4.433164 0.909091 126 6 0 -9.719740 7.901889 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-7.213697 -3.102680 154 6 0 -6.763513 -5.856683 -2.888457 155 6 0 -5.472818 -5.349923 -2.740780 156 6 0 -4.371805 -6.197841 -2.831294 157 6 0 -4.561464 -7.562918 -3.056424 158 6 0 -4.042610 -11.025562 2.764155 159 6 0 -3.090331 -10.448840 3.609152 160 6 0 -1.762944 -10.862196 3.541596 161 6 0 -1.377182 -11.838723 2.622147 162 6 0 -2.309132 -12.409428 1.764405 163 8 0 -0.752558 -10.372241 4.323843 164 8 0 -5.404408 -4.006938 -2.487050 165 6 0 -8.373438 -7.752558 -3.185689 166 6 0 -3.371074 -8.476445 -3.158169 167 6 0 -1.872361 -13.410961 0.730346 168 6 0 -5.479332 -10.588449 2.849725 169 8 0 -1.668906 -4.225886 2.736708 170 6 0 -4.126926 -3.402506 -2.317377 171 6 0 -1.036480 -9.295348 5.212795 172 6 0 -3.480729 -3.680872 -0.977971 173 6 0 -2.262746 -4.109084 1.491488 174 6 0 -4.108886 -4.452581 -0.003181 175 6 0 -3.502734 -4.680049 1.226421 176 6 0 -1.620820 -3.329857 0.535026 177 6 0 -2.231505 -3.125445 -0.696692 178 6 0 -1.573454 -5.491090 3.286859 179 6 0 -1.248423 -7.969876 4.517201 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2.513312 207 1 0 11.923842 4.979551 3.438737 208 1 0 11.808447 4.778292 1.693091 209 1 0 8.901877 -0.477692 2.864948 210 1 0 10.489952 -0.137581 2.150369 211 1 0 10.293020 -0.111560 3.901697 212 1 0 14.651877 -0.576491 -3.551989 213 1 0 16.463231 0.579656 -2.258377 214 1 0 15.937718 1.464403 0.008512 215 1 0 15.471750 0.890064 2.186411 216 1 0 14.776144 1.767182 4.410463 217 1 0 12.418301 2.564438 4.710165 218 1 0 6.609553 3.282998 0.567307 219 1 0 6.078892 2.092632 -1.537743 220 1 0 3.578272 1.037841 2.607817 221 1 0 3.012441 -0.117830 0.479029 222 1 0 -0.530428 -8.635287 2.607515 223 1 0 -0.849899 -6.442725 1.498759 224 1 0 -2.270001 -4.782568 5.184824 225 1 0 -2.003984 -6.997194 6.286212 226 1 0 -7.603120 -5.173779 -2.796954 227 1 0 -3.362925 -5.824861 -2.691858 228 1 0 7.349758 1.246476 2.996434 229 1 0 8.535571 5.365608 2.801927 230 1 0 9.358482 -0.151590 -4.561472 231 1 0 10.722460 -4.027719 -3.323492 232 1 0 4.584305 3.592097 3.304151 233 1 0 5.587344 2.239328 3.848813 234 1 0 8.312887 -1.409961 -5.997976 235 1 0 7.357029 -2.892534 -5.864871 236 1 0 -1.700858 7.045794 1.509640 237 1 0 -3.144588 7.864795 3.358258 238 1 0 -2.429830 3.001338 2.751979 239 1 0 -3.833120 3.837174 4.630078 240 1 0 -5.937018 5.497951 3.212553 241 1 0 -5.545719 8.001878 6.673601 242 1 0 -8.309314 6.150290 3.011796 243 1 0 -7.914671 8.706143 6.429730 244 1 0 -10.984813 7.191269 0.898173 245 1 0 -8.401056 9.669591 3.263958 246 1 0 -9.616947 12.035877 -1.159249 247 1 0 -8.664062 13.114518 -3.213531 248 1 0 -6.847378 11.938106 -4.448379 249 1 0 -6.379460 10.098088 -5.799584 250 1 0 -4.515907 8.844395 -6.879317 251 1 0 -2.936888 7.546906 -5.433375 252 1 0 -5.696948 6.584426 -2.092070 253 1 0 -5.083999 5.443826 -3.285946 254 1 0 -5.223095 4.949650 -1.587953 255 1 0 0.098923 7.378198 -1.403909 256 1 0 -3.189028 4.767333 -0.515836 257 1 0 -7.763433 12.111025 1.064329 258 1 0 -6.908295 11.148399 2.281394 259 1 0 -6.517112 10.972390 0.559628 260 1 0 -2.074597 -13.031614 -0.278305 261 1 0 -0.803049 -13.619818 0.812568 262 1 0 -2.417578 -14.356295 0.829913 263 1 0 -0.330474 -12.125902 2.577415 264 1 0 -3.399149 -9.661727 4.288242 265 1 0 -0.653237 -2.895628 0.765701 266 1 0 -1.725012 -2.520446 -1.446473 267 1 0 -3.994221 -5.287236 1.981203 268 1 0 -5.085980 -4.877376 -0.201492 269 1 0 -5.140889 -14.252739 2.181777 270 1 0 -6.861757 -15.140504 0.587658 271 1 0 -7.291129 -13.895441 -1.525381 272 1 0 -6.436943 -13.332505 -3.588959 273 1 0 -6.826059 -11.936669 -5.613751 274 1 0 -6.564684 -9.450208 -5.435150 275 1 0 -3.455152 -3.690575 -3.141237 276 1 0 -4.320432 -2.328067 -2.416350 277 1 0 -0.151377 -9.242229 5.857718 278 1 0 -1.895664 -9.540972 5.856008 279 1 0 -6.107979 -11.387245 3.262342 280 1 0 -5.585610 -9.708032 3.488754 281 1 0 -5.878130 -10.346425 1.859153 282 1 0 -1.575224 3.628217 0.351599 283 1 0 -0.168116 4.000451 1.354356 284 1 0 -9.830966 8.962862 4.831635 285 1 0 -10.367017 7.321238 5.225794 --------------------------------------------------------------------- SCF Done: -7466.003531543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 48 Item Value Threshold Converged? Energy change -0.000001 0.000001 YES Maximum Force 0.000036 0.000100 YES RMS Force 0.000007 0.000030 YES Maximum Displacement 0.010184 0.001000 NO RMS Displacement 0.000568 0.000600 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.794124 7.927051 0.449348 2 6 0 -6.763338 7.055775 0.418103 3 6 0 -7.578280 6.111929 0.371645 4 6 0 -8.298110 5.023192 0.338417 5 6 0 -8.858132 3.906379 0.322933 6 6 0 -9.288742 2.673379 0.315058 7 6 0 -9.550512 1.451900 0.315311 8 6 0 -9.656364 0.150106 0.321696 9 6 0 -9.596998 -1.097616 0.332312 10 6 0 -9.367379 -2.383230 0.349216 11 6 0 -8.989871 -3.573744 0.368201 12 6 0 -8.435638 -4.756134 0.390651 13 6 0 -7.755128 -5.803380 0.401935 14 6 0 -6.892611 -6.784456 0.398369 15 6 0 -5.929868 -7.579019 0.368934 16 6 0 -4.824638 -8.271201 0.331953 17 6 0 -3.702594 -8.813484 0.291184 18 6 0 -2.475826 -9.249068 0.212895 19 6 0 -1.261873 -9.525467 0.126616 20 6 0 0.037783 -9.635214 0.058014 21 6 0 1.284462 -9.571840 0.007504 22 6 0 2.566513 -9.327342 -0.045729 23 6 0 3.750176 -8.931228 -0.093731 24 6 0 4.919381 -8.350974 -0.142638 25 6 0 5.951897 -7.649431 -0.186271 26 6 0 6.922332 -6.776165 -0.229034 27 6 0 7.728162 -5.822472 -0.265118 28 6 0 8.431255 -4.722084 -0.299283 29 6 0 8.954955 -3.588236 -0.326530 30 6 0 9.339435 -2.340490 -0.365848 31 6 0 9.536461 -1.109481 -0.426410 32 6 0 9.595401 0.192125 -0.483886 33 6 0 9.526106 1.436607 -0.509388 34 6 0 9.327283 2.725611 -0.529629 35 6 0 8.989435 3.927445 -0.534268 36 6 0 8.449191 5.116147 -0.496622 37 6 0 7.775462 6.166001 -0.433008 38 6 0 6.929478 7.157159 -0.346279 39 6 0 6.002890 7.989803 -0.255107 40 6 0 4.928069 8.724395 -0.152515 41 6 0 3.816576 9.285201 -0.050316 42 6 0 2.588435 9.715672 0.058596 43 6 0 1.369247 9.968150 0.162942 44 6 0 0.070540 10.060343 0.263545 45 6 0 -1.172704 9.963655 0.335712 46 6 0 -2.447222 9.685235 0.387654 47 6 0 -3.615103 9.244334 0.416477 48 6 0 -4.769428 8.637649 0.443056 49 6 0 15.186270 0.929361 -0.562270 50 6 0 13.896357 0.750740 -0.052560 51 6 0 13.531308 1.253107 1.299881 52 6 0 14.467549 1.271891 2.338457 53 7 0 12.268993 1.673739 1.464170 54 6 0 11.891662 2.130244 2.664615 55 6 0 12.768879 2.190340 3.751583 56 6 0 14.074068 1.750505 3.580860 57 6 0 15.474723 0.446809 -1.831519 58 6 0 14.475053 -0.190701 -2.552848 59 6 0 13.208841 -0.320573 -1.975204 60 7 0 12.928637 0.136482 -0.749041 61 6 0 10.471805 2.563957 2.796637 62 6 0 12.092163 -0.971445 -2.719223 63 6 0 11.943397 -2.366706 -2.683558 64 6 0 10.875136 -2.952547 -3.350862 65 6 0 9.950156 -2.165935 -4.038517 66 6 0 10.092530 -0.781536 -4.068830 67 6 0 11.170410 -0.178537 -3.414830 68 6 0 9.460158 1.599498 2.898665 69 6 0 8.123541 2.001163 2.958818 70 6 0 7.804396 3.355945 2.927249 71 6 0 8.815114 4.313614 2.841837 72 6 0 10.148091 3.930315 2.769315 73 8 0 6.532550 3.859519 2.953976 74 8 0 8.934057 -2.859754 -4.637454 75 6 0 12.891908 -3.216666 -1.882746 76 6 0 11.330931 1.316232 -3.461742 77 6 0 11.220260 4.972749 2.597126 78 6 0 9.800160 0.135228 2.951565 79 8 0 4.116136 0.311494 -1.824258 80 6 0 7.894718 -2.133285 -5.285845 81 6 0 5.435359 2.954928 3.026151 82 6 0 6.937495 -1.451151 -4.334603 83 6 0 5.099353 -0.238590 -2.626523 84 6 0 6.987353 -1.681947 -2.961845 85 6 0 6.082517 -1.071736 -2.102315 86 6 0 5.027944 0.000787 -3.994982 87 6 0 5.952938 -0.601105 -4.840095 88 6 0 4.512925 0.921079 -0.646805 89 6 0 5.139666 2.235304 1.729049 90 6 0 3.803938 0.621298 0.511477 91 6 0 4.126876 1.275667 1.694592 92 6 0 5.831295 2.526304 0.555629 93 6 0 5.532841 1.866534 -0.630111 94 6 0 -5.656132 9.551736 -5.197956 95 6 0 -5.777121 9.507065 -3.805547 96 6 0 -6.862976 10.244501 -3.105045 97 6 0 -7.302486 11.485309 -3.575565 98 7 0 -7.373640 9.669311 -2.005393 99 6 0 -8.335068 10.313588 -1.333245 100 6 0 -8.833660 11.554865 -1.740569 101 6 0 -8.305886 12.145401 -2.879829 102 6 0 -4.621917 8.845004 -5.797043 103 6 0 -3.745398 8.124281 -4.998253 104 6 0 -3.937032 8.128889 -3.612927 105 7 0 -4.935105 8.808585 -3.033443 106 6 0 -8.858987 9.653010 -0.103506 107 6 0 -3.047220 7.360942 -2.700359 108 6 0 -1.714835 7.761983 -2.502015 109 6 0 -0.926085 7.070788 -1.590300 110 6 0 -1.448173 5.999393 -0.869080 111 6 0 -2.762984 5.589599 -1.075477 112 6 0 -3.565913 6.262789 -1.997892 113 6 0 -8.371278 10.040274 1.151552 114 6 0 -8.827826 9.392999 2.302830 115 6 0 -9.770924 8.374666 2.199061 116 6 0 -10.261487 7.999028 0.947281 117 6 0 -9.808073 8.624050 -0.207843 118 8 0 -10.270623 7.665122 3.256660 119 8 0 -0.584000 5.430079 0.028351 120 6 0 -1.140981 8.960782 -3.211856 121 6 0 -4.970807 5.784043 -2.246904 122 6 0 -10.292655 8.164723 -1.555308 123 6 0 -7.335755 11.125487 1.273148 124 8 0 -4.294802 6.369658 5.177434 125 6 0 -1.076143 4.433383 0.914972 126 6 0 -9.726300 7.904115 4.555117 127 6 0 -1.975398 4.969982 2.007041 128 6 0 -3.566905 5.895418 4.092224 129 6 0 -2.177233 6.337251 2.185930 130 6 0 -2.981783 6.802794 3.219938 131 6 0 -3.374104 4.528524 3.936821 132 6 0 -2.585630 4.072826 2.885800 133 6 0 -5.612673 6.712014 4.966201 134 6 0 -8.286237 7.471074 4.700500 135 6 0 -6.173080 7.606546 5.876793 136 6 0 -7.499327 7.988489 5.731125 137 6 0 -7.715022 6.560974 3.817079 138 6 0 -6.380604 6.187339 3.930193 139 6 0 -6.360162 -12.248939 -3.535539 140 6 0 -6.012617 -11.614676 -2.338534 141 6 0 -5.791139 -12.395402 -1.091157 142 6 0 -6.527645 -13.555291 -0.831303 143 7 0 -4.873187 -11.920997 -0.235459 144 6 0 -4.658768 -12.581818 0.908299 145 6 0 -5.347248 -13.752461 1.239547 146 6 0 -6.295852 -14.241702 0.352751 147 6 0 -6.566550 -11.469504 -4.665965 148 6 0 -6.420631 -10.092544 -4.571903 149 6 0 -6.059433 -9.537723 -3.340555 150 7 0 -5.862238 -10.286161 -2.248340 151 6 0 -3.649298 -12.002653 1.841047 152 6 0 -5.860338 -8.070065 -3.181358 153 6 0 -6.968621 -7.211556 -3.101701 154 6 0 -6.762022 -5.854621 -2.887180 155 6 0 -5.471261 -5.348144 -2.739070 156 6 0 -4.370405 -6.196280 -2.829425 157 6 0 -4.560272 -7.561283 -3.054777 158 6 0 -4.041646 -11.025306 2.764648 159 6 0 -3.089396 -10.448776 3.609800 160 6 0 -1.762015 -10.862174 3.542214 161 6 0 -1.376254 -11.838499 2.622574 162 6 0 -2.308174 -12.409041 1.764694 163 8 0 -0.751644 -10.372504 4.324671 164 8 0 -5.402621 -4.005217 -2.485087 165 6 0 -8.372233 -7.750106 -3.185141 166 6 0 -3.370021 -8.475053 -3.156270 167 6 0 -1.871395 -13.410414 0.730489 168 6 0 -5.478456 -10.588489 2.850461 169 8 0 -1.667944 -4.225701 2.739368 170 6 0 -4.125056 -3.401082 -2.314928 171 6 0 -1.035610 -9.295888 5.214003 172 6 0 -3.479208 -3.679677 -0.975409 173 6 0 -2.261565 -4.108559 1.494076 174 6 0 -4.107230 -4.452164 -0.001166 175 6 0 -3.501238 -4.679940 1.228473 176 6 0 -1.619744 -3.328599 0.538130 177 6 0 -2.230283 -3.123840 -0.693593 178 6 0 -1.572372 -5.491057 3.289109 179 6 0 -1.247384 -7.970190 4.518816 180 6 0 -1.895511 -5.638844 4.633952 181 6 0 -1.739030 -6.880759 5.238650 182 6 0 -0.922972 -7.798471 3.175133 183 6 0 -1.094053 -6.569367 2.551302 184 1 0 -1.810888 9.823985 -3.133649 185 1 0 -0.174911 9.235431 -2.780773 186 1 0 -0.988872 8.767791 -4.279776 187 1 0 -11.101151 7.436410 -1.455291 188 1 0 -10.654508 9.004624 -2.158926 189 1 0 -9.473728 7.699311 -2.116310 190 1 0 10.453169 1.793269 -3.905213 191 1 0 11.479065 1.729471 -2.458828 192 1 0 12.208871 1.596113 -4.057198 193 1 0 12.617934 -4.272785 -1.941657 194 1 0 13.924811 -3.109064 -2.232610 195 1 0 12.879577 -2.914608 -0.828843 196 1 0 -3.326790 -8.951125 -4.143469 197 1 0 -2.437594 -7.927146 -2.998244 198 1 0 -3.430382 -9.279294 -2.416564 199 1 0 -8.598837 -8.138997 -4.184450 200 1 0 -8.513655 -8.577896 -2.481215 201 1 0 -9.102190 -6.970862 -2.952111 202 1 0 5.901360 -0.405574 -5.909605 203 1 0 7.739168 -2.349966 -2.557628 204 1 0 6.130704 -1.249099 -1.031739 205 1 0 4.253065 0.656541 -4.379055 206 1 0 10.783336 5.970798 2.512829 207 1 0 11.922366 4.976648 3.438273 208 1 0 11.807321 4.775766 1.692566 209 1 0 8.901864 -0.481182 2.862656 210 1 0 10.490029 -0.140512 2.148456 211 1 0 10.292739 -0.114962 3.899730 212 1 0 14.654380 -0.575710 -3.552699 213 1 0 16.465010 0.580417 -2.258006 214 1 0 15.938479 1.464183 0.009032 215 1 0 15.471940 0.889172 2.186757 216 1 0 14.775064 1.765306 4.410799 217 1 0 12.416833 2.561540 4.709806 218 1 0 6.609590 3.280501 0.564872 219 1 0 6.080007 2.091118 -1.541134 220 1 0 3.577893 1.033502 2.602752 221 1 0 3.013066 -0.120961 0.472975 222 1 0 -0.528946 -8.634943 2.609084 223 1 0 -0.848471 -6.442410 1.500824 224 1 0 -2.269491 -4.783188 5.187079 225 1 0 -2.003672 -6.998094 6.287886 226 1 0 -7.601491 -5.171529 -2.795826 227 1 0 -3.361473 -5.823543 -2.689694 228 1 0 7.349256 1.242588 2.993872 229 1 0 8.534168 5.362050 2.800949 230 1 0 9.361178 -0.152188 -4.563790 231 1 0 10.725879 -4.028233 -3.326401 232 1 0 4.583144 3.587377 3.301165 233 1 0 5.586239 2.234424 3.845356 234 1 0 8.316929 -1.410609 -6.001408 235 1 0 7.361128 -2.893270 -5.868837 236 1 0 -1.704257 7.046420 1.514700 237 1 0 -3.149352 7.866324 3.362038 238 1 0 -2.436591 3.002463 2.756720 239 1 0 -3.841197 3.839156 4.633437 240 1 0 -5.942913 5.498402 3.214969 241 1 0 -5.553861 8.005724 6.673780 242 1 0 -8.314984 6.150782 3.011813 243 1 0 -7.922585 8.710230 6.427303 244 1 0 -10.986955 7.192123 0.893845 245 1 0 -8.406047 9.671355 3.261842 246 1 0 -9.617673 12.036332 -1.163177 247 1 0 -8.662991 13.114642 -3.216691 248 1 0 -6.844779 11.938233 -4.449495 249 1 0 -6.375640 10.098060 -5.799923 250 1 0 -4.511429 8.843965 -6.877888 251 1 0 -2.933749 7.546392 -5.430336 252 1 0 -5.697410 6.585996 -2.091249 253 1 0 -5.083692 5.444606 -3.284049 254 1 0 -5.224764 4.951229 -1.586033 255 1 0 0.098520 7.376512 -1.398147 256 1 0 -3.192087 4.768526 -0.511679 257 1 0 -7.765444 12.111919 1.060910 258 1 0 -6.912932 11.150536 2.280812 259 1 0 -6.518421 10.972364 0.560052 260 1 0 -2.073558 -13.031030 -0.278159 261 1 0 -0.802063 -13.619198 0.812738 262 1 0 -2.416521 -14.355805 0.829967 263 1 0 -0.329564 -12.125746 2.577810 264 1 0 -3.398267 -9.661856 4.289090 265 1 0 -0.652418 -2.894044 0.769267 266 1 0 -1.723857 -2.518362 -1.443035 267 1 0 -3.992558 -5.287725 1.982882 268 1 0 -5.084059 -4.877377 -0.199860 269 1 0 -5.139269 -14.253060 2.180943 270 1 0 -6.860076 -15.140292 0.586408 271 1 0 -7.289845 -13.894225 -1.525824 272 1 0 -6.435436 -13.330511 -3.589027 273 1 0 -6.824673 -11.934185 -5.613538 274 1 0 -6.563521 -9.447676 -5.434199 275 1 0 -3.453180 -3.689232 -3.138682 276 1 0 -4.318313 -2.326593 -2.413817 277 1 0 -0.150536 -9.243126 5.858992 278 1 0 -1.894906 -9.541686 5.856986 279 1 0 -6.106758 -11.387728 3.262768 280 1 0 -5.585011 -9.708527 3.490072 281 1 0 -5.877424 -10.346107 1.860053 282 1 0 -1.579523 3.628624 0.357135 283 1 0 -0.173140 4.000345 1.361172 284 1 0 -9.837845 8.965161 4.828192 285 1 0 -10.374321 7.323615 5.222195 --------------------------------------------------------------------- SCF Done: -7466.003532101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 49 Item Value Threshold Converged? Energy change -0.000001 0.000001 YES Maximum Force 0.000027 0.000100 YES RMS Force 0.000006 0.000030 YES Maximum Displacement 0.009272 0.001000 NO RMS Displacement 0.000517 0.000600 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.795323 7.928143 0.450798 2 6 0 -6.764672 7.057044 0.419305 3 6 0 -7.579666 6.113241 0.372751 4 6 0 -8.299262 5.024366 0.339517 5 6 0 -8.859089 3.907452 0.323995 6 6 0 -9.289352 2.674343 0.316049 7 6 0 -9.550802 1.452796 0.316079 8 6 0 -9.656321 0.150981 0.322188 9 6 0 -9.596749 -1.096730 0.332698 10 6 0 -9.366992 -2.382315 0.349639 11 6 0 -8.989386 -3.572797 0.368708 12 6 0 -8.435237 -4.755214 0.391242 13 6 0 -7.754671 -5.802432 0.402615 14 6 0 -6.892161 -6.783499 0.399183 15 6 0 -5.929432 -7.578098 0.369852 16 6 0 -4.824226 -8.270295 0.332891 17 6 0 -3.702125 -8.812471 0.292148 18 6 0 -2.475391 -9.248092 0.213783 19 6 0 -1.261459 -9.524552 0.127402 20 6 0 0.038162 -9.634478 0.058577 21 6 0 1.284843 -9.571269 0.007814 22 6 0 2.566920 -9.326972 -0.045637 23 6 0 3.750643 -8.931074 -0.093974 24 6 0 4.919919 -8.351001 -0.143338 25 6 0 5.952491 -7.649566 -0.187410 26 6 0 6.923029 -6.776432 -0.230576 27 6 0 7.728878 -5.822762 -0.266904 28 6 0 8.432076 -4.722450 -0.301231 29 6 0 8.955799 -3.588616 -0.328771 30 6 0 9.340269 -2.340887 -0.368331 31 6 0 9.537365 -1.109879 -0.428843 32 6 0 9.596073 0.191733 -0.486118 33 6 0 9.526536 1.436226 -0.511285 34 6 0 9.327541 2.725194 -0.531249 35 6 0 8.989552 3.927000 -0.535492 36 6 0 8.449137 5.115587 -0.497090 37 6 0 7.775204 6.165278 -0.432806 38 6 0 6.928928 7.156131 -0.345480 39 6 0 6.002135 7.988496 -0.253809 40 6 0 4.927229 8.722889 -0.150719 41 6 0 3.815725 9.283590 -0.048119 42 6 0 2.587662 9.714207 0.061089 43 6 0 1.368565 9.967025 0.165630 44 6 0 0.069899 10.059673 0.266345 45 6 0 -1.173383 9.963423 0.338471 46 6 0 -2.448006 9.685504 0.390250 47 6 0 -3.616040 9.244982 0.418766 48 6 0 -4.770496 8.638560 0.444860 49 6 0 15.187161 0.929407 -0.562186 50 6 0 13.897192 0.750115 -0.052896 51 6 0 13.531540 1.251885 1.299627 52 6 0 14.467337 1.270472 2.338606 53 7 0 12.269079 1.672113 1.463528 54 6 0 11.891045 2.127864 2.664027 55 6 0 12.767712 2.187619 3.751442 56 6 0 14.073176 1.748333 3.581057 57 6 0 15.476173 0.447328 -1.831489 58 6 0 14.476957 -0.190285 -2.553360 59 6 0 13.210620 -0.320770 -1.976083 60 7 0 12.929930 0.135706 -0.749854 61 6 0 10.471030 2.561185 2.795770 62 6 0 12.094343 -0.971732 -2.720651 63 6 0 11.945896 -2.367049 -2.685289 64 6 0 10.877976 -2.953017 -3.353023 65 6 0 9.953087 -2.166479 -4.040888 66 6 0 10.095142 -0.782048 -4.070878 67 6 0 11.172665 -0.178911 -3.416425 68 6 0 9.459575 1.596502 2.897244 69 6 0 8.122853 1.997891 2.957027 70 6 0 7.803456 3.352613 2.925680 71 6 0 8.813983 4.310519 2.840775 72 6 0 10.147058 3.927480 2.768523 73 8 0 6.531491 3.855928 2.952203 74 8 0 8.937355 -2.860410 -4.640351 75 6 0 12.894395 -3.216904 -1.884355 76 6 0 11.332819 1.315905 -3.462899 77 6 0 11.219039 4.970167 2.596741 78 6 0 9.799897 0.132307 2.949837 79 8 0 4.117791 0.309645 -1.828660 80 6 0 7.898149 -2.134004 -5.289074 81 6 0 5.434447 2.951044 3.023507 82 6 0 6.940422 -1.452204 -4.338098 83 6 0 5.101404 -0.240208 -2.630598 84 6 0 6.989345 -1.683727 -2.965441 85 6 0 6.084059 -1.073818 -2.106174 86 6 0 5.030981 -0.000007 -3.998958 87 6 0 5.956416 -0.601638 -4.843790 88 6 0 4.514005 0.918679 -0.650717 89 6 0 5.139491 2.231978 1.725930 90 6 0 3.804625 0.618217 0.507117 91 6 0 4.126921 1.272137 1.690666 92 6 0 5.831599 2.523600 0.552962 93 6 0 5.533763 1.864316 -0.633197 94 6 0 -5.653129 9.551924 -5.197676 95 6 0 -5.775301 9.507419 -3.805356 96 6 0 -6.861899 10.244773 -3.105848 97 6 0 -7.301385 11.485306 -3.577105 98 7 0 -7.373274 9.669812 -2.006435 99 6 0 -8.335475 10.313975 -1.335344 100 6 0 -8.834209 11.554935 -1.743492 101 6 0 -8.305621 12.145289 -2.882476 102 6 0 -4.618521 8.844921 -5.795759 103 6 0 -3.742823 8.124092 -4.996182 104 6 0 -3.935593 8.128991 -3.611006 105 7 0 -4.934016 8.808961 -3.032477 106 6 0 -8.860246 9.653667 -0.105824 107 6 0 -3.046738 7.360932 -2.697597 108 6 0 -1.714276 7.761393 -2.498459 109 6 0 -0.926605 7.070215 -1.585818 110 6 0 -1.449843 5.999479 -0.864427 111 6 0 -2.764676 5.590232 -1.071620 112 6 0 -3.566519 6.263384 -1.995042 113 6 0 -8.373718 10.041305 1.149556 114 6 0 -8.831305 9.394412 2.300642 115 6 0 -9.774329 8.376071 2.196333 116 6 0 -10.263632 7.999930 0.944210 117 6 0 -9.809097 8.624533 -0.210693 118 8 0 -10.275135 7.666999 3.253719 119 8 0 -0.586652 5.430165 0.033926 120 6 0 -1.139262 8.959527 -3.208464 121 6 0 -4.971376 5.785034 -2.245005 122 6 0 -10.292128 8.164429 -1.558458 123 6 0 -7.338171 11.126446 1.271620 124 8 0 -4.301186 6.371599 5.179987 125 6 0 -1.079844 4.433787 0.920322 126 6 0 -9.731956 7.906384 4.552611 127 6 0 -1.979717 4.970818 2.011644 128 6 0 -3.572580 5.896881 4.095438 129 6 0 -2.181293 6.338147 2.190178 130 6 0 -2.986539 6.804012 3.223512 131 6 0 -3.379983 4.529924 3.940422 132 6 0 -2.590815 4.073906 2.890058 133 6 0 -5.618901 6.713921 4.967627 134 6 0 -8.292060 7.473309 4.699373 135 6 0 -6.179677 7.609507 5.876947 136 6 0 -7.505736 7.991626 5.729978 137 6 0 -7.720492 6.562144 3.817263 138 6 0 -6.386230 6.188345 3.931655 139 6 0 -6.359190 -12.247239 -3.535270 140 6 0 -6.011772 -11.613210 -2.338082 141 6 0 -5.790131 -12.394259 -1.090909 142 6 0 -6.526419 -13.554385 -0.831463 143 7 0 -4.872302 -11.920008 -0.235031 144 6 0 -4.657754 -12.581214 0.908477 145 6 0 -5.345981 -13.752111 1.239326 146 6 0 -6.294513 -14.241178 0.352335 147 6 0 -6.565625 -11.467582 -4.665503 148 6 0 -6.419783 -10.090612 -4.571132 149 6 0 -6.058682 -9.536068 -3.339642 150 7 0 -5.861583 -10.284734 -2.247563 151 6 0 -3.648370 -12.002158 1.841392 152 6 0 -5.859520 -8.068431 -3.180286 153 6 0 -6.967687 -7.209753 -3.100816 154 6 0 -6.760946 -5.852870 -2.886124 155 6 0 -5.470119 -5.346606 -2.737673 156 6 0 -4.369390 -6.194895 -2.827938 157 6 0 -4.559416 -7.559859 -3.053424 158 6 0 -4.040749 -11.024933 2.765108 159 6 0 -3.088522 -10.448515 3.610363 160 6 0 -1.761139 -10.861936 3.542750 161 6 0 -1.375353 -11.838122 2.623004 162 6 0 -2.307231 -12.408560 1.765010 163 8 0 -0.750814 -10.372450 4.325376 164 8 0 -5.401298 -4.003740 -2.483468 165 6 0 -8.371361 -7.748072 -3.184714 166 6 0 -3.369239 -8.473727 -3.154824 167 6 0 -1.870454 -13.409808 0.730697 168 6 0 -5.477625 -10.588379 2.851089 169 8 0 -1.666894 -4.225348 2.741172 170 6 0 -4.123645 -3.399795 -2.313136 171 6 0 -1.034741 -9.295959 5.214884 172 6 0 -3.477946 -3.678561 -0.973582 173 6 0 -2.260423 -4.107919 1.495876 174 6 0 -4.105727 -4.451706 0.000246 175 6 0 -3.499806 -4.679701 1.229899 176 6 0 -1.618843 -3.327231 0.540344 177 6 0 -2.229313 -3.122209 -0.691350 178 6 0 -1.571329 -5.490811 3.290638 179 6 0 -1.246403 -7.970156 4.519949 180 6 0 -1.894419 -5.638814 4.635461 181 6 0 -1.738030 -6.880841 5.239967 182 6 0 -0.921826 -7.798155 3.176347 183 6 0 -1.092923 -6.568973 2.552668 184 1 0 -1.808417 9.823334 -3.130419 185 1 0 -0.172972 9.233412 -2.777390 186 1 0 -0.987226 8.766214 -4.276329 187 1 0 -11.100541 7.435953 -1.458973 188 1 0 -10.653483 9.003909 -2.162957 189 1 0 -9.472441 7.698893 -2.118254 190 1 0 10.455197 1.792818 -3.906778 191 1 0 11.480352 1.728991 -2.459833 192 1 0 12.211013 1.596135 -4.057822 193 1 0 12.620780 -4.273101 -1.943555 194 1 0 13.927362 -3.108929 -2.233923 195 1 0 12.881678 -2.915046 -0.830402 196 1 0 -3.325906 -8.949722 -4.142053 197 1 0 -2.436767 -7.925959 -2.996588 198 1 0 -3.429742 -9.278006 -2.415169 199 1 0 -8.597788 -8.136882 -4.184092 200 1 0 -8.513064 -8.575865 -2.480842 201 1 0 -9.101290 -6.968757 -2.951832 202 1 0 5.905695 -0.405389 -5.913209 203 1 0 7.740792 -2.352093 -2.561108 204 1 0 6.131539 -1.251712 -1.035657 205 1 0 4.256527 0.656155 -4.383190 206 1 0 10.782044 5.968219 2.512928 207 1 0 11.921207 4.973716 3.437845 208 1 0 11.806087 4.773621 1.692073 209 1 0 8.901764 -0.484290 2.860577 210 1 0 10.490027 -0.143063 2.146819 211 1 0 10.292305 -0.118012 3.898057 212 1 0 14.656707 -0.574964 -3.553257 213 1 0 16.466545 0.581423 -2.257636 214 1 0 15.939005 1.464309 0.009527 215 1 0 15.471933 0.888188 2.187124 216 1 0 14.773779 1.762942 4.411330 217 1 0 12.415151 2.558196 4.709714 218 1 0 6.609763 3.277932 0.562905 219 1 0 6.081187 2.089337 -1.543955 220 1 0 3.577769 1.029400 2.598568 221 1 0 3.013807 -0.124073 0.467991 222 1 0 -0.527815 -8.634537 2.610147 223 1 0 -0.846981 -6.442002 1.502280 224 1 0 -2.268317 -4.783191 5.188694 225 1 0 -2.002617 -6.998335 6.289197 226 1 0 -7.600317 -5.169643 -2.794910 227 1 0 -3.360437 -5.822296 -2.687986 228 1 0 7.348664 1.239195 2.991609 229 1 0 8.532846 5.358909 2.800085 230 1 0 9.363819 -0.152823 -4.566041 231 1 0 10.729050 -4.028760 -3.329010 232 1 0 4.582019 3.583266 3.298379 233 1 0 5.585131 2.230233 3.842465 234 1 0 8.320522 -1.411146 -6.004349 235 1 0 7.364969 -2.894027 -5.872394 236 1 0 -1.707675 7.047078 1.519152 237 1 0 -3.153874 7.867590 3.365512 238 1 0 -2.441952 3.003493 2.761201 239 1 0 -3.847675 3.840733 4.636810 240 1 0 -5.948257 5.498579 3.217404 241 1 0 -5.560781 8.009512 6.673767 242 1 0 -8.320060 6.151281 3.012042 243 1 0 -7.929383 8.714056 6.425203 244 1 0 -10.988933 7.192906 0.890353 245 1 0 -8.410407 9.673082 3.259947 246 1 0 -9.618947 12.036259 -1.166972 247 1 0 -8.662778 13.114305 -3.219931 248 1 0 -6.843026 11.938171 -4.450722 249 1 0 -6.372049 10.098206 -5.800371 250 1 0 -4.507185 8.843729 -6.876522 251 1 0 -2.930993 7.545867 -5.427466 252 1 0 -5.697876 6.587257 -2.090277 253 1 0 -5.083402 5.445144 -3.282098 254 1 0 -5.226200 4.952541 -1.584061 255 1 0 0.098119 7.375213 -1.393151 256 1 0 -3.194681 4.769661 -0.507783 257 1 0 -7.767314 12.112752 1.057719 258 1 0 -6.916865 11.152454 2.279898 259 1 0 -6.519784 10.972370 0.559930 260 1 0 -2.072682 -13.030456 -0.277945 261 1 0 -0.801083 -13.618452 0.812872 262 1 0 -2.415430 -14.355282 0.830205 263 1 0 -0.328670 -12.125409 2.578275 264 1 0 -3.397402 -9.661746 4.289824 265 1 0 -0.651738 -2.892339 0.771759 266 1 0 -1.723187 -2.516048 -1.440439 267 1 0 -3.990920 -5.287981 1.984038 268 1 0 -5.082354 -4.877250 -0.198700 269 1 0 -5.137956 -14.252995 2.180557 270 1 0 -6.858575 -15.139966 0.585628 271 1 0 -7.288552 -13.893247 -1.526093 272 1 0 -6.434364 -13.328808 -3.588958 273 1 0 -6.823678 -11.932070 -5.613190 274 1 0 -6.562559 -9.445535 -5.433287 275 1 0 -3.451811 -3.688090 -3.136872 276 1 0 -4.316718 -2.325274 -2.411982 277 1 0 -0.149643 -9.243438 5.859870 278 1 0 -1.894040 -9.541855 5.857831 279 1 0 -6.105673 -11.388001 3.263058 280 1 0 -5.584434 -9.708786 3.491161 281 1 0 -5.876713 -10.345695 1.860806 282 1 0 -1.583103 3.629151 0.362196 283 1 0 -0.177339 4.000500 1.367242 284 1 0 -9.843741 8.967510 4.825247 285 1 0 -10.380585 7.326030 5.219225 --------------------------------------------------------------------- SCF Done: -7466.003532552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 50 Item Value Threshold Converged? Energy change -0.000000 0.000001 YES Maximum Force 0.000022 0.000100 YES RMS Force 0.000005 0.000030 YES Maximum Displacement 0.008887 0.001000 NO RMS Displacement 0.000495 0.000600 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.796485 7.929167 0.452235 2 6 0 -6.765947 7.058209 0.420545 3 6 0 -7.580957 6.114423 0.373903 4 6 0 -8.300338 5.025415 0.340625 5 6 0 -8.859947 3.908390 0.324994 6 6 0 -9.289834 2.675158 0.316860 7 6 0 -9.551002 1.453549 0.316582 8 6 0 -9.656255 0.151718 0.322383 9 6 0 -9.596562 -1.095991 0.332804 10 6 0 -9.366768 -2.381560 0.349826 11 6 0 -8.989078 -3.572020 0.369026 12 6 0 -8.434948 -4.754435 0.391684 13 6 0 -7.754285 -5.801599 0.403162 14 6 0 -6.891699 -6.782591 0.399854 15 6 0 -5.928937 -7.577163 0.370614 16 6 0 -4.823749 -8.269377 0.333662 17 6 0 -3.701602 -8.811474 0.292947 18 6 0 -2.474881 -9.247094 0.214480 19 6 0 -1.260973 -9.523620 0.127982 20 6 0 0.038623 -9.633694 0.058947 21 6 0 1.285301 -9.570625 0.007964 22 6 0 2.567406 -9.326500 -0.045638 23 6 0 3.751193 -8.930832 -0.094225 24 6 0 4.920560 -8.350960 -0.143956 25 6 0 5.953200 -7.649655 -0.188380 26 6 0 6.923893 -6.776701 -0.231863 27 6 0 7.729815 -5.823101 -0.268375 28 6 0 8.433119 -4.722860 -0.302827 29 6 0 8.956864 -3.589041 -0.330637 30 6 0 9.341244 -2.341301 -0.370447 31 6 0 9.538331 -1.110285 -0.430964 32 6 0 9.596820 0.191331 -0.488109 33 6 0 9.527024 1.435829 -0.512988 34 6 0 9.327755 2.724750 -0.532715 35 6 0 8.989542 3.926505 -0.536628 36 6 0 8.449011 5.115009 -0.497616 37 6 0 7.774927 6.164580 -0.432784 38 6 0 6.928398 7.155168 -0.344952 39 6 0 6.001416 7.987280 -0.252835 40 6 0 4.926411 8.721457 -0.149285 41 6 0 3.814891 9.282053 -0.046295 42 6 0 2.586887 9.712753 0.063228 43 6 0 1.367872 9.965875 0.167986 44 6 0 0.069254 10.059047 0.268834 45 6 0 -1.174064 9.963234 0.340934 46 6 0 -2.448784 9.685756 0.392580 47 6 0 -3.616962 9.245604 0.420860 48 6 0 -4.771543 8.639421 0.446567 49 6 0 15.188021 0.929589 -0.561958 50 6 0 13.897989 0.749632 -0.053068 51 6 0 13.531726 1.250831 1.299494 52 6 0 14.467053 1.269024 2.338913 53 7 0 12.269144 1.670826 1.462984 54 6 0 11.890436 2.125720 2.663595 55 6 0 12.766516 2.184844 3.751505 56 6 0 14.072193 1.746001 3.581462 57 6 0 15.477555 0.447991 -1.831315 58 6 0 14.478822 -0.189815 -2.553671 59 6 0 13.212368 -0.320929 -1.976759 60 7 0 12.931164 0.135020 -0.750467 61 6 0 10.470289 2.558736 2.795046 62 6 0 12.096527 -0.972055 -2.721843 63 6 0 11.948372 -2.367408 -2.686725 64 6 0 10.880784 -2.953505 -3.354878 65 6 0 9.955986 -2.167051 -4.042974 66 6 0 10.097739 -0.782589 -4.072685 67 6 0 11.174921 -0.179313 -3.417795 68 6 0 9.459028 1.593823 2.896089 69 6 0 8.122211 1.994941 2.955581 70 6 0 7.802566 3.349598 2.924334 71 6 0 8.812912 4.307748 2.839851 72 6 0 10.146087 3.924961 2.767898 73 8 0 6.530486 3.852639 2.950560 74 8 0 8.940693 -2.861119 -4.643021 75 6 0 12.896888 -3.217178 -1.885702 76 6 0 11.334758 1.315529 -3.463930 77 6 0 11.217898 4.967886 2.596516 78 6 0 9.799697 0.129712 2.948379 79 8 0 4.119478 0.307314 -1.832419 80 6 0 7.901546 -2.134836 -5.292001 81 6 0 5.433593 2.947472 3.021076 82 6 0 6.943389 -1.453393 -4.341214 83 6 0 5.103504 -0.242166 -2.634121 84 6 0 6.991472 -1.685689 -2.968670 85 6 0 6.085758 -1.076167 -2.109572 86 6 0 5.033858 -0.001239 -4.002386 87 6 0 5.959734 -0.602478 -4.847018 88 6 0 4.515147 0.916002 -0.654106 89 6 0 5.139483 2.228624 1.723182 90 6 0 3.805359 0.615089 0.503329 91 6 0 4.127078 1.268620 1.687259 92 6 0 5.831999 2.520725 0.550592 93 6 0 5.534800 1.861761 -0.635900 94 6 0 -5.650513 9.551985 -5.197394 95 6 0 -5.773919 9.507505 -3.805168 96 6 0 -6.861248 10.244726 -3.106624 97 6 0 -7.300946 11.484893 -3.578694 98 7 0 -7.373166 9.670025 -2.007349 99 6 0 -8.336155 10.314031 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-0.800102 -13.617569 0.812910 262 1 0 -2.414323 -14.354658 0.830528 263 1 0 -0.327755 -12.124831 2.578667 264 1 0 -3.396487 -9.661306 4.290333 265 1 0 -0.651231 -2.890265 0.773219 266 1 0 -1.722821 -2.513789 -1.438846 267 1 0 -3.989183 -5.288031 1.984680 268 1 0 -5.080740 -4.877141 -0.197986 269 1 0 -5.136765 -14.252550 2.180488 270 1 0 -6.857282 -15.139444 0.585396 271 1 0 -7.287453 -13.892396 -1.526073 272 1 0 -6.433698 -13.327392 -3.588769 273 1 0 -6.823163 -11.930363 -5.612733 274 1 0 -6.562099 -9.443826 -5.432465 275 1 0 -3.450984 -3.687113 -3.135704 276 1 0 -4.315689 -2.324084 -2.410908 277 1 0 -0.148725 -9.243102 5.860320 278 1 0 -1.893101 -9.541396 5.858305 279 1 0 -6.104681 -11.387946 3.263179 280 1 0 -5.583768 -9.708711 3.491996 281 1 0 -5.875940 -10.345051 1.861382 282 1 0 -1.586282 3.629714 0.367059 283 1 0 -0.181026 4.000771 1.372891 284 1 0 -9.848950 8.969681 4.822790 285 1 0 -10.386035 7.328255 5.216859 --------------------------------------------------------------------- SCF Done: -7466.003532936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 51 Item Value Threshold Converged? Energy change -0.000000 0.000001 YES Maximum Force 0.000028 0.000100 YES RMS Force 0.000005 0.000030 YES Maximum Displacement 0.007978 0.001000 NO RMS Displacement 0.000446 0.000600 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.797509 7.930151 0.453359 2 6 0 -6.767050 7.059279 0.421529 3 6 0 -7.582050 6.115488 0.374818 4 6 0 -8.301246 5.026357 0.341479 5 6 0 -8.860624 3.909215 0.325692 6 6 0 -9.290131 2.675853 0.317271 7 6 0 -9.551061 1.454187 0.316620 8 6 0 -9.656119 0.152343 0.322100 9 6 0 -9.596380 -1.095370 0.332453 10 6 0 -9.366637 -2.380943 0.349597 11 6 0 -8.988889 -3.571392 0.368971 12 6 0 -8.434719 -4.753783 0.391797 13 6 0 -7.753930 -5.800874 0.403411 14 6 0 -6.891208 -6.781751 0.400242 15 6 0 -5.928376 -7.576251 0.371118 16 6 0 -4.823205 -8.268507 0.334215 17 6 0 -3.701046 -8.810592 0.293561 18 6 0 -2.474324 -9.246220 0.215022 19 6 0 -1.260443 -9.522839 0.128438 20 6 0 0.039139 -9.633029 0.059241 21 6 0 1.285811 -9.570070 0.008105 22 6 0 2.567944 -9.326071 -0.045557 23 6 0 3.751790 -8.930611 -0.094282 24 6 0 4.921250 -8.350932 -0.144257 25 6 0 5.953965 -7.649759 -0.188923 26 6 0 6.924835 -6.777007 -0.232627 27 6 0 7.730867 -5.823507 -0.269278 28 6 0 8.434257 -4.723322 -0.303844 29 6 0 8.958008 -3.589508 -0.331913 30 6 0 9.342217 -2.341728 -0.371986 31 6 0 9.539200 -1.110695 -0.432557 32 6 0 9.597483 0.190928 -0.489640 33 6 0 9.527425 1.435422 -0.514296 34 6 0 9.327786 2.724286 -0.533836 35 6 0 8.989270 3.925963 -0.537484 36 6 0 8.448666 5.114416 -0.498038 37 6 0 7.774507 6.163923 -0.432818 38 6 0 6.927820 7.154337 -0.344600 39 6 0 6.000718 7.986284 -0.252121 40 6 0 4.925643 8.720299 -0.148186 41 6 0 3.814126 9.280848 -0.044863 42 6 0 2.586166 9.711608 0.064933 43 6 0 1.367221 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4.305506 2.839189 72 6 0 10.145223 3.922975 2.767469 73 8 0 6.529605 3.849883 2.949405 74 8 0 8.943552 -2.861866 -4.645148 75 6 0 12.899056 -3.217440 -1.886742 76 6 0 11.336320 1.315137 -3.464760 77 6 0 11.216876 4.966102 2.596341 78 6 0 9.799598 0.127649 2.947370 79 8 0 4.120917 0.304622 -1.834897 80 6 0 7.904347 -2.135755 -5.294225 81 6 0 5.432868 2.944468 3.019338 82 6 0 6.945831 -1.454749 -4.343505 83 6 0 5.105262 -0.244414 -2.636528 84 6 0 6.993307 -1.687812 -2.971077 85 6 0 6.087235 -1.078759 -2.112015 86 6 0 5.036229 -0.002689 -4.004677 87 6 0 5.962435 -0.603488 -4.849254 88 6 0 4.516219 0.913137 -0.656371 89 6 0 5.139424 2.225659 1.721265 90 6 0 3.806151 0.611938 0.500801 91 6 0 4.127243 1.265423 1.684931 92 6 0 5.832327 2.517947 0.548963 93 6 0 5.535706 1.859079 -0.637725 94 6 0 -5.648889 9.552046 -5.197251 95 6 0 -5.773310 9.507550 -3.805106 96 6 0 -6.861237 10.244604 -3.107342 97 6 0 -7.301327 11.484389 -3.580126 98 7 0 -7.373414 9.670137 -2.008068 99 6 0 -8.337075 10.313953 -1.338729 100 6 0 -8.836571 11.554054 -1.748538 101 6 0 -8.307058 12.143958 -2.887336 102 6 0 -4.613440 8.844776 -5.793531 103 6 0 -3.739089 8.123875 -4.992624 104 6 0 -3.933885 8.129106 -3.607705 105 7 0 -4.933205 8.809194 -3.030818 106 6 0 -8.862928 9.654250 -0.109372 107 6 0 -3.046457 7.361145 -2.692874 108 6 0 -1.713831 7.760730 -2.492828 109 6 0 -0.927634 7.069740 -1.578745 110 6 0 -1.452516 6.000173 -0.856816 111 6 0 -2.767405 5.591660 -1.065027 112 6 0 -3.567750 6.264553 -1.989962 113 6 0 -8.377933 10.042681 1.146373 114 6 0 -8.836824 9.396604 2.297366 115 6 0 -9.779699 8.378133 2.192571 116 6 0 -10.267279 8.000947 0.940098 117 6 0 -9.811396 8.624817 -0.214680 118 8 0 -10.281975 7.669958 3.249828 119 8 0 -0.590750 5.431025 0.042973 120 6 0 -1.137032 8.957655 -3.203427 121 6 0 -4.972497 5.786598 -2.241284 122 6 0 -10.292463 8.163408 -1.562729 123 6 0 -7.342465 11.127903 1.268694 124 8 0 -4.310683 6.375484 5.184596 125 6 0 -1.085347 4.435152 0.929160 126 6 0 -9.740485 7.910169 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--------------------------------------------------------------------- SCF Done: -7466.003533303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 52 Item Value Threshold Converged? Energy change -0.000000 0.000001 YES Maximum Force 0.000029 0.000100 YES RMS Force 0.000005 0.000030 YES Maximum Displacement 0.008765 0.001000 NO RMS Displacement 0.000462 0.000600 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.798625 7.931057 0.454521 2 6 0 -6.768251 7.060270 0.422606 3 6 0 -7.583246 6.116478 0.375843 4 6 0 -8.302281 5.027232 0.342421 5 6 0 -8.861430 3.909976 0.326422 6 6 0 -9.290562 2.676479 0.317620 7 6 0 -9.551282 1.454766 0.316523 8 6 0 -9.656176 0.152906 0.321653 9 6 0 -9.596395 -1.094810 0.331934 10 6 0 -9.366695 -2.380390 0.349212 11 6 0 -8.988833 -3.570803 0.368770 12 6 0 -8.434492 -4.753113 0.391771 13 6 0 -7.753500 -5.800069 0.403513 14 6 0 -6.890568 -6.780770 0.400461 15 6 0 -5.927623 -7.575128 0.371436 16 6 0 -4.822456 -8.267412 0.334571 17 6 0 -3.700321 -8.809546 0.293987 18 6 0 -2.473608 -9.245223 0.215364 19 6 0 -1.259770 -9.521994 0.128689 20 6 0 0.039803 -9.632316 0.059350 21 6 0 1.286473 -9.569477 0.008098 22 6 0 2.568636 -9.325594 -0.045558 23 6 0 3.752542 -8.930334 -0.094333 24 6 0 4.922106 -8.350861 -0.144454 25 6 0 5.954920 -7.649849 -0.189271 26 6 0 6.926005 -6.777337 -0.233118 27 6 0 7.732204 -5.823982 -0.269868 28 6 0 8.435696 -4.723862 -0.304544 29 6 0 8.959462 -3.590057 -0.332883 30 6 0 9.343462 -2.342217 -0.373253 31 6 0 9.540273 -1.111165 -0.433941 32 6 0 9.598348 0.190470 -0.491033 33 6 0 9.528006 1.434947 -0.515506 34 6 0 9.327871 2.723746 -0.534895 35 6 0 8.988916 3.925299 -0.538330 36 6 0 8.448174 5.113685 -0.498554 37 6 0 7.773939 6.163126 -0.433036 38 6 0 6.927127 7.153405 -0.344492 39 6 0 5.999941 7.985223 -0.251673 40 6 0 4.924808 8.719099 -0.147358 41 6 0 3.813303 9.279624 -0.043696 42 6 0 2.585381 9.710413 0.066394 43 6 0 1.366496 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2.515537 207 1 0 11.919601 4.966025 3.435873 208 1 0 11.801394 4.770193 1.689896 209 1 0 8.902168 -0.491408 2.856238 210 1 0 10.490582 -0.148479 2.143736 211 1 0 10.291642 -0.124676 3.894926 212 1 0 14.662561 -0.572417 -3.554071 213 1 0 16.470223 0.585105 -2.256339 214 1 0 15.940041 1.465827 0.011166 215 1 0 15.471355 0.884923 2.188369 216 1 0 14.770099 1.755353 4.413474 217 1 0 12.410658 2.548877 4.710360 218 1 0 6.610555 3.269606 0.558988 219 1 0 6.085141 2.081761 -1.549180 220 1 0 3.577423 1.018871 2.590159 221 1 0 3.016703 -0.134215 0.458665 222 1 0 -0.525394 -8.632508 2.610658 223 1 0 -0.843530 -6.439767 1.502862 224 1 0 -2.264216 -4.780350 5.189183 225 1 0 -1.999360 -6.995896 6.289783 226 1 0 -7.598747 -5.165913 -2.793763 227 1 0 -3.359038 -5.819331 -2.685879 228 1 0 7.347571 1.231159 2.987766 229 1 0 8.529110 5.351666 2.797951 230 1 0 9.370624 -0.155165 -4.570923 231 1 0 10.737484 -4.030509 -3.334059 232 1 0 4.579020 3.573182 3.291392 233 1 0 5.582284 2.220775 3.836872 234 1 0 8.329318 -1.413575 -6.010668 235 1 0 7.375032 -2.897436 -5.880026 236 1 0 -1.715355 7.049856 1.529282 237 1 0 -3.163933 7.871840 3.373229 238 1 0 -2.451891 3.007271 2.773242 239 1 0 -3.860060 3.845974 4.646310 240 1 0 -5.958620 5.500381 3.224116 241 1 0 -5.575693 8.019098 6.675367 242 1 0 -8.330170 6.153164 3.013791 243 1 0 -7.943824 8.723684 6.421474 244 1 0 -10.993982 7.193933 0.884834 245 1 0 -8.419934 9.677081 3.255971 246 1 0 -9.624409 12.033996 -1.175928 247 1 0 -8.666111 13.110978 -3.228783 248 1 0 -6.842935 11.936101 -4.454923 249 1 0 -6.365176 10.097539 -5.801627 250 1 0 -4.498087 8.842787 -6.873138 251 1 0 -2.925381 7.544878 -5.420560 252 1 0 -5.699586 6.589715 -2.086363 253 1 0 -5.083578 5.446412 -3.276358 254 1 0 -5.229475 4.955039 -1.578310 255 1 0 0.096647 7.373457 -1.382609 256 1 0 -3.200188 4.772770 -0.497736 257 1 0 -7.772923 12.114325 1.050341 258 1 0 -6.925551 11.156545 2.276582 259 1 0 -6.524440 10.972531 0.557901 260 1 0 -2.070884 -13.028262 -0.277233 261 1 0 -0.798642 -13.615777 0.813110 262 1 0 -2.412759 -14.353093 0.831188 263 1 0 -0.326372 -12.123272 2.579381 264 1 0 -3.395044 -9.659622 4.290760 265 1 0 -0.649803 -2.886814 0.773042 266 1 0 -1.722360 -2.510119 -1.438408 267 1 0 -3.985738 -5.287409 1.984642 268 1 0 -5.078108 -4.876433 -0.197542 269 1 0 -5.135367 -14.250623 2.181043 270 1 0 -6.856027 -15.137601 0.586245 271 1 0 -7.286407 -13.890602 -1.525382 272 1 0 -6.433449 -13.325375 -3.588145 273 1 0 -6.823244 -11.928160 -5.611822 274 1 0 -6.562083 -9.441735 -5.431490 275 1 0 -3.450304 -3.685504 -3.135310 276 1 0 -4.314633 -2.322222 -2.410533 277 1 0 -0.147432 -9.241175 5.860653 278 1 0 -1.891731 -9.539263 5.858578 279 1 0 -6.103535 -11.386457 3.262838 280 1 0 -5.582411 -9.707312 3.492705 281 1 0 -5.874359 -10.342833 1.861778 282 1 0 -1.590463 3.631269 0.374591 283 1 0 -0.185881 4.002122 1.381347 284 1 0 -9.856059 8.973359 4.819666 285 1 0 -10.393545 7.332213 5.214420 --------------------------------------------------------------------- SCF Done: -7466.003533644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 53 Item Value Threshold Converged? Energy change -0.000000 0.000001 YES Maximum Force 0.000022 0.000100 YES RMS Force 0.000005 0.000030 YES Maximum Displacement 0.008438 0.001000 NO RMS Displacement 0.000450 0.000600 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.799660 7.931987 0.455338 2 6 0 -6.769347 7.061254 0.423379 3 6 0 -7.584337 6.117460 0.376600 4 6 0 -8.303235 5.028110 0.343116 5 6 0 -8.862166 3.910747 0.326903 6 6 0 -9.290949 2.677122 0.317686 7 6 0 -9.551487 1.455370 0.316116 8 6 0 -9.656236 0.153490 0.320899 9 6 0 -9.596403 -1.094225 0.331129 10 6 0 -9.366725 -2.379813 0.348563 11 6 0 -8.988724 -3.570180 0.368328 12 6 0 -8.434147 -4.752386 0.391522 13 6 0 -7.752925 -5.799185 0.403409 14 6 0 -6.889781 -6.779712 0.400495 15 6 0 -5.926724 -7.573927 0.371609 16 6 0 -4.821566 -8.266255 0.334825 17 6 0 -3.699494 -8.808519 0.294345 18 6 0 -2.472809 -9.244308 0.215674 19 6 0 -1.259026 -9.521295 0.128939 20 6 0 0.040536 -9.631755 0.059483 21 6 0 1.287206 -9.569036 0.008152 22 6 0 2.569392 -9.325238 -0.045434 23 6 0 3.753347 -8.930127 -0.094182 24 6 0 4.922997 -8.350829 -0.144357 25 6 0 5.955909 -7.649966 -0.189246 26 6 0 6.927195 -6.777682 -0.233172 27 6 0 7.733565 -5.824474 -0.270005 28 6 0 8.437142 -4.724409 -0.304807 29 6 0 8.960917 -3.590616 -0.333455 30 6 0 9.344687 -2.342710 -0.374174 31 6 0 9.541262 -1.111636 -0.435016 32 6 0 9.599105 0.190017 -0.492149 33 6 0 9.528471 1.434467 -0.516485 34 6 0 9.327790 2.723195 -0.535763 35 6 0 8.988322 3.924597 -0.539012 36 6 0 8.447379 5.112890 -0.498965 37 6 0 7.773079 6.162271 -0.433208 38 6 0 6.926234 7.152502 -0.344392 39 6 0 5.999059 7.984297 -0.251264 40 6 0 4.923935 8.718140 -0.146600 41 6 0 3.812486 9.278730 -0.042637 42 6 0 2.584610 9.709592 0.067695 43 6 0 1.365776 9.963423 0.172921 44 6 0 0.067285 10.058203 0.273944 45 6 0 -1.176134 9.963506 0.345810 46 6 0 -2.451064 9.686855 0.397068 47 6 0 -3.619555 9.247530 0.424970 48 6 0 -4.774435 8.641831 0.450018 49 6 0 15.189751 0.930957 -0.561310 50 6 0 13.899607 0.749349 -0.053275 51 6 0 13.531927 1.249091 1.299339 52 6 0 14.466179 1.265873 2.339743 53 7 0 12.269081 1.668870 1.461994 54 6 0 11.889087 2.121727 2.662984 55 6 0 12.763976 2.179039 3.751971 56 6 0 14.069860 1.740768 3.582661 57 6 0 15.480484 0.450362 -1.830765 58 6 0 14.482850 -0.188179 -2.553970 59 6 0 13.216270 -0.321171 -1.977821 60 7 0 12.933773 0.133941 -0.751453 61 6 0 10.468626 2.553977 2.793524 62 6 0 12.101601 -0.973259 -2.723761 63 6 0 11.954443 -2.368666 -2.688834 64 6 0 10.887862 -2.955488 -3.357969 65 6 0 9.963083 -2.169672 -4.046845 66 6 0 10.103716 -0.785082 -4.076170 67 6 0 11.179937 -0.181076 -3.420350 68 6 0 9.458042 1.588248 2.894029 69 6 0 8.120935 1.988370 2.953099 70 6 0 7.800334 3.342797 2.921715 71 6 0 8.810019 4.301735 2.837779 72 6 0 10.143515 3.919935 2.766553 73 8 0 6.527877 3.844828 2.947266 74 8 0 8.949126 -2.864507 -4.648188 75 6 0 12.903291 -3.217884 -1.887541 76 6 0 11.338883 1.313826 -3.466547 77 6 0 11.214770 4.963515 2.595677 78 6 0 9.799863 0.124387 2.945910 79 8 0 4.123749 0.297881 -1.838254 80 6 0 7.909579 -2.139028 -5.297370 81 6 0 5.431641 2.938827 3.016523 82 6 0 6.950474 -1.458766 -4.346743 83 6 0 5.108712 -0.250176 -2.639821 84 6 0 6.996970 -1.693263 -2.974515 85 6 0 6.090302 -1.085064 -2.115471 86 6 0 5.040653 -0.007046 -4.007766 87 6 0 5.967459 -0.606948 -4.852301 88 6 0 4.518324 0.906556 -0.659575 89 6 0 5.139449 2.219587 1.718399 90 6 0 3.807709 0.605158 0.497229 91 6 0 4.127744 1.258868 1.681508 92 6 0 5.832994 2.511972 0.546485 93 6 0 5.537454 1.852849 -0.640339 94 6 0 -5.647514 9.551073 -5.196996 95 6 0 -5.773456 9.506767 -3.804987 96 6 0 -6.862269 10.243665 -3.108536 97 6 0 -7.303088 11.482745 -3.582552 98 7 0 -7.374685 9.669682 -2.009072 99 6 0 -8.339399 10.313212 -1.340907 100 6 0 -8.839590 11.552583 -1.752027 101 6 0 -8.309778 12.142022 -2.890910 102 6 0 -4.611205 8.844026 -5.792062 103 6 0 -3.737501 8.123542 -4.990100 104 6 0 -3.933779 8.128885 -3.605377 105 7 0 -4.933955 8.808758 -3.029667 106 6 0 -8.865748 9.654041 -0.111473 107 6 0 -3.047178 7.361374 -2.689423 108 6 0 -1.714422 7.760420 -2.489101 109 6 0 -0.928980 7.069851 -1.574005 110 6 0 -1.454719 6.001208 -0.851365 111 6 0 -2.769701 5.593097 -1.059977 112 6 0 -3.569274 6.265493 -1.985884 113 6 0 -8.381343 10.043275 1.144296 114 6 0 -8.840805 9.397970 2.295463 115 6 0 -9.783578 8.379349 2.190844 116 6 0 -10.270370 8.001238 0.938348 117 6 0 -9.814043 8.624476 -0.216620 118 8 0 -10.286527 7.671954 3.248293 119 8 0 -0.593724 5.432494 0.049450 120 6 0 -1.136505 8.956433 -3.200400 121 6 0 -4.973995 5.787724 -2.237847 122 6 0 -10.294447 8.162252 -1.564631 123 6 0 -7.346096 11.128737 1.266402 124 8 0 -4.316726 6.378806 5.188555 125 6 0 -1.088961 4.436906 0.935588 126 6 0 -9.746021 7.913182 4.547975 127 6 0 -1.990179 4.975057 2.025216 128 6 0 -3.586081 5.902988 4.105902 129 6 0 -2.192036 6.342529 2.202207 130 6 0 -2.998740 6.809289 3.233975 131 6 0 -3.393082 4.535901 3.952502 132 6 0 -2.602376 4.078933 2.903719 133 6 0 -5.634003 6.721018 4.973187 134 6 0 -8.306462 7.480250 4.698318 135 6 0 -6.196038 7.619162 5.879185 136 6 0 -7.521782 8.001145 5.728867 137 6 0 -7.733665 6.566508 3.819648 138 6 0 -6.399696 6.192765 3.937349 139 6 0 -6.358157 -12.242892 -3.533913 140 6 0 -6.010038 -11.609146 -2.336738 141 6 0 -5.787980 -12.390448 -1.089846 142 6 0 -6.524251 -13.550614 -0.830294 143 7 0 -4.869798 -11.916309 -0.234231 144 6 0 -4.655032 -12.577643 0.909226 145 6 0 -5.343373 -13.748432 1.240197 146 6 0 -6.292106 -14.237426 0.353372 147 6 0 -6.565006 -11.462968 -4.663834 148 6 0 -6.418979 -10.086028 -4.569285 149 6 0 -6.057313 -9.531751 -3.337865 150 7 0 -5.859649 -10.280677 -2.245977 151 6 0 -3.645506 -11.998865 1.842130 152 6 0 -5.857972 -8.064178 -3.178382 153 6 0 -6.965983 -7.205223 -3.099097 154 6 0 -6.758937 -5.848369 -2.884528 155 6 0 -5.467998 -5.342466 -2.735564 156 6 0 -4.367459 -6.190975 -2.825932 157 6 0 -4.557766 -7.555891 -3.051613 158 6 0 -4.038055 -11.021706 2.765917 159 6 0 -3.085867 -10.445340 3.611253 160 6 0 -1.758489 -10.858799 3.543742 161 6 0 -1.372604 -11.835030 2.624066 162 6 0 -2.304423 -12.405283 1.765858 163 8 0 -0.748304 -10.369380 4.326560 164 8 0 -5.398952 -3.999803 -2.480497 165 6 0 -8.369784 -7.743297 -3.183019 166 6 0 -3.367715 -8.469737 -3.153378 167 6 0 -1.867619 -13.406528 0.731551 168 6 0 -5.474882 -10.585115 2.851792 169 8 0 -1.660278 -4.221975 2.741014 170 6 0 -4.121091 -3.395846 -2.311380 171 6 0 -1.032035 -9.292581 5.215618 172 6 0 -3.474590 -3.674285 -0.972111 173 6 0 -2.255091 -4.104146 1.496430 174 6 0 -4.100693 -4.449080 0.001462 175 6 0 -3.493867 -4.677314 1.230615 176 6 0 -1.615203 -3.321709 0.541181 177 6 0 -2.226575 -3.116374 -0.689984 178 6 0 -1.565795 -5.487427 3.290835 179 6 0 -1.242933 -7.966834 4.520393 180 6 0 -1.889332 -5.635029 4.635564 181 6 0 -1.733912 -6.877077 5.240231 182 6 0 -0.918068 -7.795280 3.176784 183 6 0 -1.088049 -6.565990 2.553016 184 1 0 -1.804537 9.821321 -3.124859 185 1 0 -0.170448 9.229625 -2.768387 186 1 0 -0.983087 8.760810 -4.267629 187 1 0 -11.102824 7.433686 -1.465663 188 1 0 -10.654743 9.000856 -2.170967 189 1 0 -9.473465 7.696174 -2.122090 190 1 0 10.461597 1.790071 -3.911800 191 1 0 11.484790 1.727247 -2.463374 192 1 0 12.217756 1.594880 -4.060106 193 1 0 12.628998 -4.273993 -1.945066 194 1 0 13.935819 -3.110913 -2.238772 195 1 0 12.891900 -2.914576 -0.834032 196 1 0 -3.324548 -8.945881 -4.140559 197 1 0 -2.435086 -7.922087 -2.995566 198 1 0 -3.427596 -9.274148 -2.413797 199 1 0 -8.596345 -8.131850 -4.182450 200 1 0 -8.511435 -8.571066 -2.479123 201 1 0 -9.099450 -6.963790 -2.949943 202 1 0 5.918771 -0.408523 -5.921413 203 1 0 7.747560 -2.362613 -2.570181 204 1 0 6.135802 -1.265410 -1.045282 205 1 0 4.266916 0.649972 -4.391981 206 1 0 10.777327 5.961699 2.516114 207 1 0 11.919023 4.964390 3.435028 208 1 0 11.799672 4.769729 1.688999 209 1 0 8.902477 -0.493135 2.855397 210 1 0 10.490913 -0.149699 2.143238 211 1 0 10.291657 -0.126126 3.894397 212 1 0 14.664012 -0.571883 -3.553982 213 1 0 16.470987 0.586439 -2.255997 214 1 0 15.940191 1.466454 0.011696 215 1 0 15.471082 0.884217 2.188721 216 1 0 14.769207 1.753828 4.414024 217 1 0 12.409610 2.547098 4.710554 218 1 0 6.610717 3.266725 0.558125 219 1 0 6.086152 2.078813 -1.550089 220 1 0 3.577450 1.015432 2.588519 221 1 0 3.017595 -0.137809 0.456954 222 1 0 -0.524613 -8.632013 2.610710 223 1 0 -0.842032 -6.439124 1.502635 224 1 0 -2.262791 -4.779043 5.188539 225 1 0 -1.998701 -6.994561 6.289411 226 1 0 -7.598195 -5.164950 -2.793725 227 1 0 -3.358492 -5.818488 -2.685803 228 1 0 7.347412 1.228964 2.986978 229 1 0 8.527741 5.349816 2.797125 230 1 0 9.372310 -0.156485 -4.572008 231 1 0 10.739950 -4.031386 -3.334572 232 1 0 4.578075 3.570143 3.289926 233 1 0 5.581626 2.218094 3.835692 234 1 0 8.331550 -1.415270 -6.011978 235 1 0 7.377744 -2.899450 -5.881395 236 1 0 -1.717450 7.050888 1.531265 237 1 0 -3.166452 7.872967 3.374776 238 1 0 -2.453181 3.008426 2.776063 239 1 0 -3.861727 3.847258 4.648799 240 1 0 -5.960475 5.500956 3.225846 241 1 0 -5.578557 8.021162 6.676088 242 1 0 -8.332072 6.153652 3.014580 243 1 0 -7.946565 8.725686 6.421199 244 1 0 -10.995393 7.193969 0.884402 245 1 0 -8.421853 9.677873 3.255259 246 1 0 -9.626307 12.033210 -1.177624 247 1 0 -8.667899 13.109885 -3.230664 248 1 0 -6.844147 11.935298 -4.456015 249 1 0 -6.364844 10.096963 -5.801905 250 1 0 -4.497028 8.842538 -6.872537 251 1 0 -2.924688 7.545132 -5.419257 252 1 0 -5.700324 6.590477 -2.085148 253 1 0 -5.084170 5.447039 -3.274879 254 1 0 -5.230352 4.955796 -1.576789 255 1 0 0.095874 7.373945 -1.380613 256 1 0 -3.201438 4.773938 -0.495414 257 1 0 -7.774586 12.114512 1.048822 258 1 0 -6.927508 11.157299 2.275740 259 1 0 -6.525895 10.972591 0.557245 260 1 0 -2.070401 -13.027249 -0.277009 261 1 0 -0.798178 -13.614919 0.813322 262 1 0 -2.412356 -14.352119 0.831323 263 1 0 -0.325933 -12.122401 2.579687 264 1 0 -3.394594 -9.658589 4.290808 265 1 0 -0.648530 -2.885681 0.772234 266 1 0 -1.721740 -2.508846 -1.438832 267 1 0 -3.983779 -5.287019 1.984381 268 1 0 -5.076792 -4.875854 -0.197370 269 1 0 -5.135151 -14.249337 2.181372 270 1 0 -6.856133 -15.136180 0.586907 271 1 0 -7.286500 -13.889262 -1.524896 272 1 0 -6.433506 -13.324433 -3.587861 273 1 0 -6.823463 -11.927239 -5.611524 274 1 0 -6.562161 -9.440895 -5.431326 275 1 0 -3.449866 -3.684620 -3.135434 276 1 0 -4.314062 -2.321346 -2.410543 277 1 0 -0.147181 -9.240166 5.860970 278 1 0 -1.891501 -9.538006 5.858558 279 1 0 -6.103380 -11.385092 3.262354 280 1 0 -5.581769 -9.706104 3.492639 281 1 0 -5.873494 -10.341272 1.861579 282 1 0 -1.591857 3.632307 0.377066 283 1 0 -0.187476 4.003126 1.384105 284 1 0 -9.858334 8.974700 4.818852 285 1 0 -10.396001 7.333761 5.214078 --------------------------------------------------------------------- SCF Done: -7466.003533974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 54 Item Value Threshold Converged? Energy change -0.000000 0.000001 YES Maximum Force 0.000022 0.000100 YES RMS Force 0.000005 0.000030 YES Maximum Displacement 0.009303 0.001000 NO RMS Displacement 0.000485 0.000600 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.800874 7.932885 0.456234 2 6 0 -6.770635 7.062227 0.424249 3 6 0 -7.585646 6.118453 0.377466 4 6 0 -8.304434 5.029021 0.343912 5 6 0 -8.863191 3.911575 0.327464 6 6 0 -9.291686 2.677844 0.317814 7 6 0 -9.552063 1.456064 0.315770 8 6 0 -9.656645 0.154159 0.320217 9 6 0 -9.596677 -1.093544 0.330402 10 6 0 -9.366887 -2.379120 0.347985 11 6 0 -8.988638 -3.569399 0.367940 12 6 0 -8.433709 -4.751446 0.391300 13 6 0 -7.752196 -5.798042 0.403310 14 6 0 -6.888831 -6.778384 0.400520 15 6 0 -5.925658 -7.572446 0.371768 16 6 0 -4.820498 -8.264782 0.335059 17 6 0 -3.698509 -8.807219 0.294695 18 6 0 -2.471876 -9.243174 0.215980 19 6 0 -1.258162 -9.520435 0.129191 20 6 0 0.041385 -9.631072 0.059635 21 6 0 1.288061 -9.568519 0.008243 22 6 0 2.570274 -9.324833 -0.045232 23 6 0 3.754281 -8.929864 -0.093900 24 6 0 4.924022 -8.350752 -0.144066 25 6 0 5.957052 -7.650062 -0.188978 26 6 0 6.928539 -6.778007 -0.232953 27 6 0 7.735103 -5.824963 -0.269875 28 6 0 8.438784 -4.724969 -0.304843 29 6 0 8.962601 -3.591203 -0.333870 30 6 0 9.346178 -2.343244 -0.375019 31 6 0 9.542480 -1.112147 -0.436081 32 6 0 9.600046 0.189523 -0.493312 33 6 0 9.529099 1.433945 -0.517546 34 6 0 9.327829 2.722596 -0.536756 35 6 0 8.987760 3.923822 -0.539846 36 6 0 8.446467 5.111956 -0.499515 37 6 0 7.772016 6.161216 -0.433505 38 6 0 6.925134 7.151397 -0.344394 39 6 0 5.997998 7.983191 -0.250928 40 6 0 4.922910 8.717039 -0.145874 41 6 0 3.811541 9.277725 -0.041576 42 6 0 2.583721 9.708691 0.069023 43 6 0 1.364938 9.962713 0.174373 44 6 0 0.066479 10.057939 0.275398 45 6 0 -1.176972 9.963581 0.347136 46 6 0 -2.451964 9.687163 0.398249 47 6 0 -3.620546 9.248080 0.426066 48 6 0 -4.775528 8.642552 0.450955 49 6 0 15.190213 0.931530 -0.561130 50 6 0 13.900086 0.749353 -0.053276 51 6 0 13.532029 1.248824 1.299340 52 6 0 14.466047 1.265540 2.339935 53 7 0 12.269087 1.668417 1.461790 54 6 0 11.888786 2.121016 2.662777 55 6 0 12.763463 2.178329 3.751942 56 6 0 14.069422 1.740240 3.582849 57 6 0 15.481291 0.451200 -1.830619 58 6 0 14.483997 -0.187799 -2.553907 59 6 0 13.217394 -0.321302 -1.977968 60 7 0 12.934550 0.133679 -0.751619 61 6 0 10.468178 2.552849 2.793000 62 6 0 12.103112 -0.973933 -2.724006 63 6 0 11.956444 -2.369382 -2.688821 64 6 0 10.890313 -2.956734 -3.358202 65 6 0 9.965475 -2.171418 -4.047556 66 6 0 10.105581 -0.786774 -4.077096 67 6 0 11.181379 -0.182240 -3.421064 68 6 0 9.457896 1.586776 2.893322 69 6 0 8.120643 1.986437 2.952105 70 6 0 7.799579 3.340757 2.920605 71 6 0 8.808949 4.300021 2.836812 72 6 0 10.142582 3.918696 2.765890 73 8 0 6.526925 3.842325 2.945745 74 8 0 8.952013 -2.866763 -4.649147 75 6 0 12.905376 -3.218077 -1.887078 76 6 0 11.339866 1.312711 -3.467681 77 6 0 11.213559 4.962565 2.595060 78 6 0 9.800158 0.123009 2.945254 79 8 0 4.125136 0.293792 -1.839864 80 6 0 7.912237 -2.141782 -5.298496 81 6 0 5.431031 2.935947 3.014834 82 6 0 6.952810 -1.461770 -4.348016 83 6 0 5.110411 -0.253872 -2.641312 84 6 0 6.998857 -1.696760 -2.975842 85 6 0 6.091862 -1.088895 -2.116920 86 6 0 5.042886 -0.010172 -4.009183 87 6 0 5.970019 -0.609732 -4.853604 88 6 0 4.519293 0.902772 -0.661209 89 6 0 5.139448 2.216340 1.716773 90 6 0 3.808441 0.601369 0.495470 91 6 0 4.127991 1.255380 1.679703 92 6 0 5.833285 2.508665 0.544999 93 6 0 5.538197 1.849285 -0.641803 94 6 0 -5.647493 9.550455 -5.196739 95 6 0 -5.773929 9.506310 -3.804780 96 6 0 -6.863086 10.243156 -3.108820 97 6 0 -7.304052 11.482017 -3.583224 98 7 0 -7.375666 9.669308 -2.009338 99 6 0 -8.340734 10.312746 -1.341605 100 6 0 -8.841090 11.551909 -1.753158 101 6 0 -8.311094 12.141225 -2.892008 102 6 0 -4.610800 8.843621 -5.791407 103 6 0 -3.737244 8.123405 -4.989017 104 6 0 -3.934083 8.128752 -3.604379 105 7 0 -4.934591 8.808507 -3.029109 106 6 0 -8.867275 9.653760 -0.112137 107 6 0 -3.047811 7.361393 -2.687989 108 6 0 -1.715011 7.760193 -2.487516 109 6 0 -0.929899 7.069788 -1.572005 110 6 0 -1.455977 6.001498 -0.849109 111 6 0 -2.771023 5.593620 -1.057867 112 6 0 -3.570273 6.265840 -1.984149 113 6 0 -8.383095 10.043377 1.143609 114 6 0 -8.842779 9.398377 2.294862 115 6 0 -9.785485 8.379688 2.190371 116 6 0 -10.272005 8.001202 0.937880 117 6 0 -9.815524 8.624161 -0.217187 118 8 0 -10.288643 7.672602 3.247937 119 8 0 -0.595280 5.432941 0.052103 120 6 0 -1.136624 8.955883 -3.199005 121 6 0 -4.975064 5.788300 -2.236234 122 6 0 -10.295731 8.161641 -1.565158 123 6 0 -7.347995 11.128968 1.265662 124 8 0 -4.319239 6.380749 5.190223 125 6 0 -1.090836 4.437558 0.938281 126 6 0 -9.748536 7.914403 4.547672 127 6 0 -1.992174 4.976005 2.027676 128 6 0 -3.588366 5.904633 4.107861 129 6 0 -2.193926 6.343550 2.204318 130 6 0 -3.000788 6.810651 3.235802 131 6 0 -3.395396 4.537487 3.954869 132 6 0 -2.604571 4.080177 2.906328 133 6 0 -5.636499 6.722780 4.974431 134 6 0 -8.308981 7.481650 4.698596 135 6 0 -6.198841 7.621279 5.879880 136 6 0 -7.524581 8.003088 5.729089 137 6 0 -7.735895 6.567561 3.820482 138 6 0 -6.401923 6.194002 3.938646 139 6 0 -6.357902 -12.241569 -3.533866 140 6 0 -6.009531 -11.607838 -2.336784 141 6 0 -5.787622 -12.389095 -1.089833 142 6 0 -6.524236 -13.548994 -0.830131 143 7 0 -4.869242 -11.915132 -0.234324 144 6 0 -4.654656 -12.576370 0.909208 145 6 0 -5.343286 -13.746965 1.240288 146 6 0 -6.292201 -14.235798 0.353584 147 6 0 -6.564799 -11.461642 -4.663811 148 6 0 -6.418621 -10.084728 -4.569290 149 6 0 -6.056654 -9.530454 -3.337948 150 7 0 -5.858874 -10.279379 -2.246100 151 6 0 -3.645088 -11.997687 1.842130 152 6 0 -5.857215 -8.062900 -3.178406 153 6 0 -6.965215 -7.203946 -3.099060 154 6 0 -6.758155 -5.847100 -2.884406 155 6 0 -5.467237 -5.341216 -2.735393 156 6 0 -4.366687 -6.189726 -2.825829 157 6 0 -4.556993 -7.554609 -3.051620 158 6 0 -4.037644 -11.020544 2.765928 159 6 0 -3.085501 -10.444289 3.611383 160 6 0 -1.758153 -10.857855 3.544027 161 6 0 -1.372246 -11.834035 2.624295 162 6 0 -2.304032 -12.404170 1.765975 163 8 0 -0.747993 -10.368546 4.326970 164 8 0 -5.398192 -3.998561 -2.480223 165 6 0 -8.369036 -7.741952 -3.183147 166 6 0 -3.366974 -8.468514 -3.153470 167 6 0 -1.867192 -13.405360 0.731614 168 6 0 -5.474385 -10.583594 2.851486 169 8 0 -1.658002 -4.221218 2.740283 170 6 0 -4.120338 -3.394589 -2.311287 171 6 0 -1.031754 -9.291623 5.215866 172 6 0 -3.473507 -3.673114 -0.972204 173 6 0 -2.253272 -4.103295 1.495935 174 6 0 -4.099272 -4.448171 0.001413 175 6 0 -3.492067 -4.676577 1.230342 176 6 0 -1.613786 -3.320532 0.540680 177 6 0 -2.225540 -3.115059 -0.690281 178 6 0 -1.564158 -5.486610 3.290385 179 6 0 -1.242267 -7.965916 4.520371 180 6 0 -1.888142 -5.633928 4.635045 181 6 0 -1.733208 -6.875947 5.239909 182 6 0 -0.916896 -7.794628 3.176851 183 6 0 -1.086412 -6.565381 2.552889 184 1 0 -1.804614 9.820869 -3.124262 185 1 0 -0.170818 9.229151 -2.766479 186 1 0 -0.982553 8.759864 -4.266068 187 1 0 -11.104325 7.433323 -1.466115 188 1 0 -10.655723 9.000133 -2.171826 189 1 0 -9.474781 7.695170 -2.122337 190 1 0 10.462443 1.788545 -3.913106 191 1 0 11.485558 1.726453 -2.464608 192 1 0 12.218667 1.593848 -4.061300 193 1 0 12.631103 -4.274227 -1.943998 194 1 0 13.937900 -3.111281 -2.238380 195 1 0 12.894004 -2.914221 -0.833728 196 1 0 -3.323932 -8.944628 -4.140673 197 1 0 -2.434338 -7.920850 -2.995764 198 1 0 -3.426909 -9.272943 -2.413919 199 1 0 -8.595603 -8.130043 -4.182762 200 1 0 -8.510752 -8.570054 -2.479666 201 1 0 -9.098661 -6.962511 -2.949726 202 1 0 5.921768 -0.410825 -5.922647 203 1 0 7.749315 -2.366266 -2.571523 204 1 0 6.137034 -1.269508 -1.046758 205 1 0 4.269316 0.647043 -4.393401 206 1 0 10.775842 5.960673 2.515961 207 1 0 11.918098 4.963310 3.434160 208 1 0 11.798175 4.769253 1.688093 209 1 0 8.902975 -0.494772 2.854523 210 1 0 10.491445 -0.150839 2.142698 211 1 0 10.291872 -0.127405 3.893807 212 1 0 14.665406 -0.571275 -3.553966 213 1 0 16.471821 0.587577 -2.255681 214 1 0 15.940318 1.467392 0.011976 215 1 0 15.471003 0.883963 2.189060 216 1 0 14.768598 1.753257 4.414356 217 1 0 12.408834 2.546275 4.710473 218 1 0 6.610667 3.263765 0.556589 219 1 0 6.087289 2.075117 -1.551353 220 1 0 3.577400 1.011960 2.586544 221 1 0 3.018559 -0.141827 0.455051 222 1 0 -0.523435 -8.631525 2.611030 223 1 0 -0.839974 -6.438533 1.502600 224 1 0 -2.261590 -4.777805 5.187812 225 1 0 -1.998182 -6.993157 6.289074 226 1 0 -7.597417 -5.163691 -2.793548 227 1 0 -3.357705 -5.817289 -2.685667 228 1 0 7.347406 1.226737 2.985894 229 1 0 8.526317 5.348001 2.795949 230 1 0 9.374141 -0.158520 -4.573314 231 1 0 10.742758 -4.032676 -3.334534 232 1 0 4.577127 3.566940 3.287933 233 1 0 5.581032 2.215377 3.834153 234 1 0 8.333957 -1.417969 -6.013196 235 1 0 7.380713 -2.902481 -5.882445 236 1 0 -1.719160 7.051699 1.533281 237 1 0 -3.168389 7.874387 3.376300 238 1 0 -2.455418 3.009621 2.779008 239 1 0 -3.864201 3.849087 4.651300 240 1 0 -5.962390 5.501938 3.227584 241 1 0 -5.581583 8.023734 6.676729 242 1 0 -8.334099 6.154264 3.015489 243 1 0 -7.949577 8.727875 6.421031 244 1 0 -10.997002 7.193903 0.884015 245 1 0 -8.424022 9.678604 3.254650 246 1 0 -9.628103 12.032492 -1.179118 247 1 0 -8.669305 13.108934 -3.232102 248 1 0 -6.844961 11.934491 -4.456651 249 1 0 -6.364747 10.096095 -5.801973 250 1 0 -4.496223 8.842028 -6.871833 251 1 0 -2.924118 7.545203 -5.417866 252 1 0 -5.701245 6.591223 -2.083766 253 1 0 -5.085193 5.447560 -3.273251 254 1 0 -5.231608 4.956504 -1.575083 255 1 0 0.094902 7.373939 -1.378405 256 1 0 -3.203030 4.774726 -0.493118 257 1 0 -7.776478 12.114606 1.047451 258 1 0 -6.929783 11.157982 2.275140 259 1 0 -6.527503 10.972605 0.556882 260 1 0 -2.069811 -13.025904 -0.276913 261 1 0 -0.797797 -13.613918 0.813518 262 1 0 -2.412096 -14.350878 0.831177 263 1 0 -0.325581 -12.121431 2.579931 264 1 0 -3.394265 -9.657511 4.290889 265 1 0 -0.647169 -2.884320 0.771633 266 1 0 -1.720926 -2.507342 -1.439127 267 1 0 -3.981783 -5.286444 1.984104 268 1 0 -5.075347 -4.875093 -0.197247 269 1 0 -5.135155 -14.247830 2.181508 270 1 0 -6.856449 -15.134377 0.587246 271 1 0 -7.286641 -13.887435 -1.524663 272 1 0 -6.433428 -13.323100 -3.587775 273 1 0 -6.823481 -11.925888 -5.611448 274 1 0 -6.561906 -9.439612 -5.431330 275 1 0 -3.449235 -3.683220 -3.135498 276 1 0 -4.313357 -2.320080 -2.410317 277 1 0 -0.147045 -9.239214 5.861409 278 1 0 -1.891429 -9.536773 5.858618 279 1 0 -6.103345 -11.383387 3.261681 280 1 0 -5.581153 -9.704622 3.492409 281 1 0 -5.872533 -10.339392 1.861171 282 1 0 -1.593753 3.632959 0.379781 283 1 0 -0.189512 4.003711 1.387072 284 1 0 -9.860966 8.976022 4.818115 285 1 0 -10.398697 7.335266 5.213849 --------------------------------------------------------------------- SCF Done: -7466.003534293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 55 Item Value Threshold Converged? Energy change -0.000000 0.000001 YES Maximum Force 0.000025 0.000100 YES RMS Force 0.000005 0.000030 YES Maximum Displacement 0.009588 0.001000 NO RMS Displacement 0.000500 0.000600 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.802117 7.933872 0.456987 2 6 0 -6.771943 7.063283 0.425011 3 6 0 -7.586982 6.119532 0.378265 4 6 0 -8.305688 5.030044 0.344685 5 6 0 -8.864319 3.912542 0.328041 6 6 0 -9.292613 2.678739 0.318017 7 6 0 -9.552849 1.456936 0.315564 8 6 0 -9.657230 0.155006 0.319740 9 6 0 -9.597035 -1.092678 0.329905 10 6 0 -9.366994 -2.378218 0.347621 11 6 0 -8.988417 -3.568381 0.367725 12 6 0 -8.433096 -4.750251 0.391201 13 6 0 -7.751296 -5.796648 0.403290 14 6 0 -6.887765 -6.776846 0.400595 15 6 0 -5.924508 -7.570804 0.371970 16 6 0 -4.819349 -8.263138 0.335328 17 6 0 -3.697459 -8.805786 0.295069 18 6 0 -2.470903 -9.241942 0.216300 19 6 0 -1.257265 -9.519516 0.129442 20 6 0 0.042256 -9.630350 0.059752 21 6 0 1.288942 -9.568010 0.008264 22 6 0 2.571185 -9.324482 -0.045125 23 6 0 3.755247 -8.929661 -0.093714 24 6 0 4.925080 -8.350741 -0.143836 25 6 0 5.958236 -7.650232 -0.188727 26 6 0 6.929895 -6.778375 -0.232719 27 6 0 7.736638 -5.825483 -0.269726 28 6 0 8.440420 -4.725559 -0.304872 29 6 0 8.964304 -3.591836 -0.334300 30 6 0 9.347741 -2.343845 -0.375890 31 6 0 9.543740 -1.112716 -0.437164 32 6 0 9.600984 0.188966 -0.494472 33 6 0 9.529722 1.433369 -0.518597 34 6 0 9.327903 2.721941 -0.537738 35 6 0 8.987222 3.922990 -0.540659 36 6 0 8.445459 5.110901 -0.500019 37 6 0 7.770773 6.159986 -0.433747 38 6 0 6.923859 7.150121 -0.344354 39 6 0 5.996807 7.981965 -0.250563 40 6 0 4.921807 8.715899 -0.145142 41 6 0 3.810561 9.276761 -0.040545 42 6 0 2.582825 9.707925 0.070275 43 6 0 1.364095 9.962149 0.175703 44 6 0 0.065657 10.057736 0.276682 45 6 0 -1.177825 9.963705 0.348266 46 6 0 -2.452880 9.687538 0.399228 47 6 0 -3.621555 9.248695 0.426979 48 6 0 -4.776637 8.643348 0.451724 49 6 0 15.190581 0.932127 -0.560883 50 6 0 13.900460 0.749435 -0.053223 51 6 0 13.532063 1.248714 1.299398 52 6 0 14.465923 1.265720 2.340112 53 7 0 12.268991 1.667924 1.461673 54 6 0 11.888372 2.120429 2.662586 55 6 0 12.762902 2.178137 3.751849 56 6 0 14.069019 1.740402 3.582949 57 6 0 15.482071 0.451849 -1.830306 58 6 0 14.485098 -0.187540 -2.553717 59 6 0 13.218470 -0.321538 -1.977965 60 7 0 12.935277 0.133385 -0.751678 61 6 0 10.467588 2.551744 2.792533 62 6 0 12.104587 -0.974731 -2.724119 63 6 0 11.958449 -2.370239 -2.688561 64 6 0 10.892822 -2.958217 -3.358187 65 6 0 9.967956 -2.173492 -4.048156 66 6 0 10.107507 -0.788799 -4.078041 67 6 0 11.182816 -0.183638 -3.421787 68 6 0 9.457631 1.585310 2.892532 69 6 0 8.120206 1.984474 2.950879 70 6 0 7.798642 3.338674 2.919246 71 6 0 8.807672 4.298292 2.835751 72 6 0 10.141459 3.917474 2.765224 73 8 0 6.525775 3.839757 2.944029 74 8 0 8.954996 -2.869420 -4.649943 75 6 0 12.907363 -3.218285 -1.886134 76 6 0 11.340753 1.311376 -3.468863 77 6 0 11.212111 4.961693 2.594538 78 6 0 9.800350 0.121646 2.944551 79 8 0 4.126593 0.289399 -1.841499 80 6 0 7.914975 -2.144985 -5.299515 81 6 0 5.430262 2.932946 3.013054 82 6 0 6.955235 -1.465167 -4.349209 83 6 0 5.112221 -0.257843 -2.642795 84 6 0 7.000781 -1.700638 -2.977088 85 6 0 6.093498 -1.093023 -2.118317 86 6 0 5.045174 -0.013711 -4.010609 87 6 0 5.972648 -0.612973 -4.854887 88 6 0 4.520260 0.898732 -0.662873 89 6 0 5.139195 2.213103 1.715014 90 6 0 3.809096 0.597387 0.493649 91 6 0 4.128097 1.251783 1.677806 92 6 0 5.833337 2.505373 0.543399 93 6 0 5.538875 1.845545 -0.643320 94 6 0 -5.647950 9.549846 -5.196523 95 6 0 -5.774657 9.505933 -3.804585 96 6 0 -6.864073 10.242751 -3.108973 97 6 0 -7.305008 11.481503 -3.583612 98 7 0 -7.376860 9.668972 -2.009540 99 6 0 -8.342116 10.312401 -1.342116 100 6 0 -8.842499 11.551476 -1.753939 101 6 0 -8.312295 12.140718 -2.892722 102 6 0 -4.610982 8.843168 -5.790903 103 6 0 -3.737478 8.123216 -4.988180 104 6 0 -3.934684 8.128646 -3.603607 105 7 0 -4.935386 8.808373 -3.028667 106 6 0 -8.868790 9.653585 -0.112594 107 6 0 -3.048639 7.361426 -2.686878 108 6 0 -1.715839 7.760097 -2.486235 109 6 0 -0.931007 7.069868 -1.570352 110 6 0 -1.457337 6.001837 -0.847268 111 6 0 -2.772414 5.594107 -1.056159 112 6 0 -3.571398 6.266170 -1.982764 113 6 0 -8.384779 10.043537 1.143104 114 6 0 -8.844626 9.398783 2.294447 115 6 0 -9.787307 8.380078 2.190098 116 6 0 -10.273661 8.001296 0.937627 117 6 0 -9.817040 8.623982 -0.217532 118 8 0 -10.290605 7.673254 3.247786 119 8 0 -0.596889 5.433456 0.054295 120 6 0 -1.137131 8.955561 -3.197845 121 6 0 -4.976284 5.788882 -2.234804 122 6 0 -10.297119 8.161209 -1.565449 123 6 0 -7.349801 11.129227 1.265110 124 8 0 -4.321624 6.382050 5.191707 125 6 0 -1.092682 4.438182 0.940453 126 6 0 -9.750786 7.915569 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-0.797504 -13.612859 0.813694 262 1 0 -2.411948 -14.349523 0.830866 263 1 0 -0.325305 -12.120462 2.580117 264 1 0 -3.393998 -9.656454 4.291025 265 1 0 -0.645507 -2.883250 0.771362 266 1 0 -1.719772 -2.505901 -1.439095 267 1 0 -3.979707 -5.285875 1.984028 268 1 0 -5.073825 -4.874078 -0.196897 269 1 0 -5.135295 -14.246270 2.181475 270 1 0 -6.856790 -15.132434 0.587196 271 1 0 -7.286648 -13.885383 -1.524720 272 1 0 -6.433112 -13.321481 -3.587882 273 1 0 -6.823139 -11.924217 -5.611572 274 1 0 -6.561208 -9.437972 -5.431457 275 1 0 -3.448298 -3.681557 -3.135310 276 1 0 -4.312346 -2.318614 -2.409700 277 1 0 -0.146905 -9.238555 5.861994 278 1 0 -1.891405 -9.535676 5.858776 279 1 0 -6.103336 -11.381590 3.260953 280 1 0 -5.580618 -9.703071 3.492160 281 1 0 -5.871570 -10.337403 1.860697 282 1 0 -1.595622 3.633625 0.381919 283 1 0 -0.191477 4.004285 1.389426 284 1 0 -9.863263 8.977289 4.817577 285 1 0 -10.401119 7.336720 5.213804 --------------------------------------------------------------------- SCF Done: -7466.003534602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 56 Item Value Threshold Converged? Energy change -0.000000 0.000001 YES Maximum Force 0.000024 0.000100 YES RMS Force 0.000005 0.000030 YES Maximum Displacement 0.010395 0.001000 NO RMS Displacement 0.000542 0.000600 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.803481 7.934913 0.457735 2 6 0 -6.773377 7.064404 0.425782 3 6 0 -7.588453 6.120686 0.379084 4 6 0 -8.307123 5.031178 0.345467 5 6 0 -8.865689 3.913649 0.328612 6 6 0 -9.293879 2.679815 0.318219 7 6 0 -9.553994 1.457991 0.315389 8 6 0 -9.658131 0.156037 0.319350 9 6 0 -9.597606 -1.091625 0.329534 10 6 0 -9.367158 -2.377095 0.347394 11 6 0 -8.988167 -3.567121 0.367638 12 6 0 -8.432416 -4.748790 0.391200 13 6 0 -7.750339 -5.795005 0.403347 14 6 0 -6.886682 -6.775088 0.400735 15 6 0 -5.923363 -7.568982 0.372237 16 6 0 -4.818188 -8.261277 0.335660 17 6 0 -3.696384 -8.804124 0.295517 18 6 0 -2.469908 -9.240476 0.216695 19 6 0 -1.256343 -9.518363 0.129775 20 6 0 0.043147 -9.629399 0.059960 21 6 0 1.289844 -9.567330 0.008384 22 6 0 2.572133 -9.324042 -0.044890 23 6 0 3.756267 -8.929420 -0.093370 24 6 0 4.926211 -8.350730 -0.143416 25 6 0 5.959508 -7.650421 -0.188264 26 6 0 6.931311 -6.778731 -0.232260 27 6 0 7.738221 -5.825983 -0.269360 28 6 0 8.442096 -4.726128 -0.304711 29 6 0 8.966073 -3.592461 -0.334593 30 6 0 9.349437 -2.344468 -0.376683 31 6 0 9.545106 -1.113301 -0.438211 32 6 0 9.601993 0.188386 -0.495627 33 6 0 9.530414 1.432778 -0.519660 34 6 0 9.328083 2.721269 -0.538762 35 6 0 8.986795 3.922147 -0.541528 36 6 0 8.444478 5.109789 -0.500556 37 6 0 7.769458 6.158638 -0.433999 38 6 0 6.922468 7.148683 -0.344312 39 6 0 5.995489 7.980568 -0.250201 40 6 0 4.920591 8.714607 -0.144429 41 6 0 3.809489 9.275685 -0.039548 42 6 0 2.581860 9.707117 0.071482 43 6 0 1.363187 9.961556 0.176988 44 6 0 0.064764 10.057427 0.277918 45 6 0 -1.178752 9.963725 0.349347 46 6 0 -2.453878 9.687866 0.400166 47 6 0 -3.622662 9.249304 0.427866 48 6 0 -4.777859 8.644181 0.452473 49 6 0 15.190980 0.932672 -0.560565 50 6 0 13.900883 0.749440 -0.053060 51 6 0 13.532152 1.248708 1.299509 52 6 0 14.465908 1.266363 2.340301 53 7 0 12.268899 1.667331 1.461611 54 6 0 11.887934 2.119912 2.662376 55 6 0 12.762334 2.178321 3.751696 56 6 0 14.068698 1.741154 3.582988 57 6 0 15.482860 0.452453 -1.829924 58 6 0 14.486260 -0.187433 -2.553423 59 6 0 13.219595 -0.321867 -1.977842 60 7 0 12.936068 0.132986 -0.751626 61 6 0 10.466942 2.550608 2.792074 62 6 0 12.106154 -0.975710 -2.724108 63 6 0 11.960592 -2.371286 -2.688007 64 6 0 10.895524 -2.960011 -3.357859 65 6 0 9.970638 -2.175987 -4.048585 66 6 0 10.109595 -0.791253 -4.078984 67 6 0 11.184356 -0.185343 -3.422522 68 6 0 9.457342 1.583785 2.891659 69 6 0 8.119723 1.982409 2.949426 70 6 0 7.797619 3.336473 2.917648 71 6 0 8.806284 4.296494 2.834576 72 6 0 10.140247 3.916215 2.764547 73 8 0 6.524513 3.837018 2.941710 74 8 0 8.958303 -2.872623 -4.650636 75 6 0 12.909397 -3.218542 -1.884653 76 6 0 11.341638 1.309741 -3.470102 77 6 0 11.210513 4.960867 2.594138 78 6 0 9.800572 0.120247 2.943773 79 8 0 4.128043 0.284351 -1.843519 80 6 0 7.918021 -2.148857 -5.300560 81 6 0 5.429395 2.929715 3.010668 82 6 0 6.957871 -1.469246 -4.350515 83 6 0 5.114077 -0.262496 -2.644584 84 6 0 7.002920 -1.705014 -2.978419 85 6 0 6.095257 -1.097661 -2.119887 86 6 0 5.047533 -0.018068 -4.012362 87 6 0 5.975432 -0.617037 -4.856410 88 6 0 4.521151 0.894204 -0.664986 89 6 0 5.138947 2.209489 1.712698 90 6 0 3.809702 0.592989 0.491403 91 6 0 4.128157 1.247856 1.675438 92 6 0 5.833398 2.501602 0.541234 93 6 0 5.539499 1.841307 -0.645377 94 6 0 -5.648664 9.549412 -5.196143 95 6 0 -5.775551 9.505696 -3.804209 96 6 0 -6.865189 10.242477 -3.108856 97 6 0 -7.305962 11.481213 -3.583621 98 7 0 -7.378298 9.668675 -2.009590 99 6 0 -8.343663 10.312138 -1.342412 100 6 0 -8.843987 11.551194 -1.754406 101 6 0 -8.313479 12.140438 -2.893044 102 6 0 -4.611513 8.842802 -5.790273 103 6 0 -3.738051 8.123038 -4.987303 104 6 0 -3.935500 8.128601 -3.602779 105 7 0 -4.936322 8.808361 -3.028098 106 6 0 -8.870484 9.653466 -0.112863 107 6 0 -3.049664 7.361419 -2.685806 108 6 0 -1.716857 7.759935 -2.484972 109 6 0 -0.932312 7.069765 -1.568805 110 6 0 -1.458915 6.001931 -0.845638 111 6 0 -2.774022 5.594389 -1.054661 112 6 0 -3.572744 6.266434 -1.981509 113 6 0 -8.386687 10.043708 1.142812 114 6 0 -8.846672 9.399123 2.294217 115 6 0 -9.789304 8.380394 2.189946 116 6 0 -10.275509 8.001383 0.937478 117 6 0 -9.818732 8.623848 -0.217739 118 8 0 -10.292666 7.673726 3.247715 119 8 0 -0.598698 5.433571 0.056148 120 6 0 -1.137853 8.955227 -3.196606 121 6 0 -4.977756 5.789489 -2.233420 122 6 0 -10.298662 8.160851 -1.565620 123 6 0 -7.351839 11.129502 1.264816 124 8 0 -4.323870 6.383774 5.192902 125 6 0 -1.094802 4.438523 0.942384 126 6 0 -9.753108 7.916502 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-7.200484 -3.099115 154 6 0 -6.755898 -5.843718 -2.883902 155 6 0 -5.464980 -5.337907 -2.734847 156 6 0 -4.364450 -6.186428 -2.825554 157 6 0 -4.554804 -7.551234 -3.051631 158 6 0 -4.036909 -11.017941 2.765889 159 6 0 -3.084856 -10.442097 3.611731 160 6 0 -1.757603 -10.856002 3.544659 161 6 0 -1.371705 -11.831951 2.624707 162 6 0 -2.303399 -12.401742 1.766073 163 8 0 -0.747511 -10.367240 4.328070 164 8 0 -5.395838 -3.995299 -2.479378 165 6 0 -8.366870 -7.738278 -3.183437 166 6 0 -3.364847 -8.465312 -3.153564 167 6 0 -1.866529 -13.402680 0.731481 168 6 0 -5.473479 -10.580256 2.850740 169 8 0 -1.653472 -4.219863 2.739814 170 6 0 -4.117987 -3.391425 -2.310338 171 6 0 -1.031182 -9.290092 5.216771 172 6 0 -3.470693 -3.670459 -0.971601 173 6 0 -2.249407 -4.101581 1.495839 174 6 0 -4.095985 -4.446034 0.001904 175 6 0 -3.488218 -4.674948 1.230485 176 6 0 -1.610368 -3.318348 0.540642 177 6 0 -2.222672 -3.112443 -0.689968 178 6 0 -1.560775 -5.485172 3.290306 179 6 0 -1.240725 -7.964385 4.520928 180 6 0 -1.886067 -5.632191 4.634669 181 6 0 -1.732039 -6.874215 5.239846 182 6 0 -0.914122 -7.793408 3.177657 183 6 0 -1.082728 -6.564214 2.553395 184 1 0 -1.806030 9.820193 -3.123343 185 1 0 -0.172628 9.228944 -2.763053 186 1 0 -0.982394 8.758615 -4.263368 187 1 0 -11.107785 7.433122 -1.466451 188 1 0 -10.657933 8.999134 -2.172997 189 1 0 -9.477865 7.693448 -2.122248 190 1 0 10.463711 1.784535 -3.915652 191 1 0 11.487079 1.724163 -2.467280 192 1 0 12.220055 1.591122 -4.064160 193 1 0 12.636231 -4.275006 -1.941179 194 1 0 13.942301 -3.111025 -2.234608 195 1 0 12.896453 -2.914064 -0.831490 196 1 0 -3.321999 -8.941219 -4.140866 197 1 0 -2.432205 -7.917695 -2.995802 198 1 0 -3.425149 -9.269760 -2.414078 199 1 0 -8.593633 -8.125380 -4.183404 200 1 0 -8.508691 -8.567111 -2.480839 201 1 0 -9.096432 -6.959025 -2.949195 202 1 0 5.927867 -0.417534 -5.925371 203 1 0 7.753176 -2.374727 -2.574061 204 1 0 6.139538 -1.278845 -1.049777 205 1 0 4.274149 0.639261 -4.396757 206 1 0 10.772147 5.958672 2.514720 207 1 0 11.914687 4.962200 3.433537 208 1 0 11.795649 4.767998 1.687407 209 1 0 8.903814 -0.498088 2.852703 210 1 0 10.492366 -0.153139 2.141483 211 1 0 10.292161 -0.129844 3.892472 212 1 0 14.668293 -0.570962 -3.553349 213 1 0 16.473392 0.589543 -2.254740 214 1 0 15.940524 1.469157 0.012700 215 1 0 15.471225 0.885568 2.189807 216 1 0 14.767680 1.754939 4.414642 217 1 0 12.407229 2.546320 4.710027 218 1 0 6.610394 3.257113 0.552657 219 1 0 6.089028 2.066936 -1.554720 220 1 0 3.577115 1.004533 2.582038 221 1 0 3.020306 -0.150715 0.450742 222 1 0 -0.520398 -8.630507 2.612313 223 1 0 -0.835351 -6.437521 1.503303 224 1 0 -2.259718 -4.775918 5.187062 225 1 0 -1.998163 -6.991082 6.288758 226 1 0 -7.595122 -5.160311 -2.792689 227 1 0 -3.355414 -5.814139 -2.685367 228 1 0 7.347071 1.222089 2.982585 229 1 0 8.522963 5.344275 2.793318 230 1 0 9.378033 -0.163916 -4.576173 231 1 0 10.748881 -4.036062 -3.333453 232 1 0 4.574850 3.560014 3.283377 233 1 0 5.579743 2.209459 3.830201 234 1 0 8.339201 -1.425093 -6.015617 235 1 0 7.387242 -2.910330 -5.884185 236 1 0 -1.722878 7.052863 1.536208 237 1 0 -3.172456 7.876578 3.378486 238 1 0 -2.459769 3.011432 2.783642 239 1 0 -3.868802 3.851940 4.655316 240 1 0 -5.966335 5.503412 3.230469 241 1 0 -5.586747 8.027781 6.677766 242 1 0 -8.338085 6.155426 3.017182 243 1 0 -7.954723 8.731532 6.420998 244 1 0 -11.000515 7.194085 0.883703 245 1 0 -8.428123 9.679918 3.253932 246 1 0 -9.631296 12.031924 -1.180896 247 1 0 -8.671628 13.108047 -3.233470 248 1 0 -6.846316 11.933516 -4.456847 249 1 0 -6.365913 10.094659 -5.801751 250 1 0 -4.496500 8.840966 -6.870646 251 1 0 -2.924611 7.544948 -5.415709 252 1 0 -5.703487 6.592871 -2.081253 253 1 0 -5.088175 5.448477 -3.270318 254 1 0 -5.234733 4.958131 -1.571889 255 1 0 0.092425 7.373875 -1.374796 256 1 0 -3.206579 4.776021 -0.489565 257 1 0 -7.780415 12.114950 1.045918 258 1 0 -6.934049 11.159044 2.274450 259 1 0 -6.530959 10.973078 0.556492 260 1 0 -2.068519 -13.022794 -0.277006 261 1 0 -0.797244 -13.611659 0.813818 262 1 0 -2.411828 -14.348030 0.830455 263 1 0 -0.325072 -12.119464 2.580296 264 1 0 -3.393732 -9.655347 4.291215 265 1 0 -0.643682 -2.882236 0.771486 266 1 0 -1.718310 -2.504410 -1.438732 267 1 0 -3.977545 -5.285346 1.984070 268 1 0 -5.072092 -4.873003 -0.196509 269 1 0 -5.135379 -14.244650 2.181189 270 1 0 -6.856915 -15.130415 0.586667 271 1 0 -7.286328 -13.883204 -1.525155 272 1 0 -6.432359 -13.319501 -3.588307 273 1 0 -6.822276 -11.922112 -5.611950 274 1 0 -6.560153 -9.435846 -5.431667 275 1 0 -3.447072 -3.679656 -3.134859 276 1 0 -4.311037 -2.316870 -2.408844 277 1 0 -0.146672 -9.238025 5.862603 278 1 0 -1.891296 -9.534693 5.859113 279 1 0 -6.103257 -11.379789 3.260170 280 1 0 -5.580192 -9.701501 3.491980 281 1 0 -5.870665 -10.335297 1.860224 282 1 0 -1.597858 3.634010 0.383897 283 1 0 -0.193743 4.004540 1.391535 284 1 0 -9.865795 8.978283 4.817210 285 1 0 -10.403495 7.337747 5.213797 --------------------------------------------------------------------- SCF Done: -7466.003534912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 57 Item Value Threshold Converged? Energy change -0.000000 0.000001 YES Maximum Force 0.000023 0.000100 YES RMS Force 0.000005 0.000030 YES Maximum Displacement 0.011143 0.001000 NO RMS Displacement 0.000571 0.000600 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.804931 7.936069 0.458450 2 6 0 -6.774914 7.065656 0.426573 3 6 0 -7.590038 6.121976 0.379961 4 6 0 -8.308713 5.032480 0.346331 5 6 0 -8.867249 3.914940 0.329287 6 6 0 -9.295404 2.681101 0.318565 7 6 0 -9.555384 1.459249 0.315419 8 6 0 -9.659217 0.157271 0.319231 9 6 0 -9.598267 -1.090371 0.329455 10 6 0 -9.367281 -2.375741 0.347432 11 6 0 -8.987812 -3.565613 0.367762 12 6 0 -8.431628 -4.747070 0.391343 13 6 0 -7.749314 -5.793136 0.403491 14 6 0 -6.885578 -6.773136 0.400918 15 6 0 -5.922226 -7.567009 0.372531 16 6 0 -4.817028 -8.259245 0.336006 17 6 0 -3.695299 -8.802276 0.295976 18 6 0 -2.468902 -9.238807 0.217093 19 6 0 -1.255405 -9.516995 0.130105 20 6 0 0.044049 -9.628245 0.060150 21 6 0 1.290763 -9.566518 0.008465 22 6 0 2.573118 -9.323584 -0.044715 23 6 0 3.757355 -8.929250 -0.093090 24 6 0 4.927444 -8.350853 -0.143044 25 6 0 5.960906 -7.650783 -0.187826 26 6 0 6.932835 -6.779236 -0.231811 27 6 0 7.739901 -5.826622 -0.269007 28 6 0 8.443855 -4.726827 -0.304568 29 6 0 8.967931 -3.593217 -0.334903 30 6 0 9.351262 -2.345236 -0.377483 31 6 0 9.546575 -1.114021 -0.439262 32 6 0 9.603085 0.187667 -0.496778 33 6 0 9.531188 1.432055 -0.520705 34 6 0 9.328392 2.720465 -0.539759 35 6 0 8.986536 3.921190 -0.542377 36 6 0 8.443633 5.108545 -0.501099 37 6 0 7.768203 6.157116 -0.434298 38 6 0 6.921075 7.147016 -0.344367 39 6 0 5.994138 7.978918 -0.249990 40 6 0 4.919343 8.713068 -0.143937 41 6 0 3.808395 9.274397 -0.038832 42 6 0 2.580897 9.706171 0.072367 43 6 0 1.362287 9.960869 0.177937 44 6 0 0.063877 10.056986 0.278826 45 6 0 -1.179672 9.963635 0.350126 46 6 0 -2.454881 9.688149 0.400856 47 6 0 -3.623796 9.249930 0.428578 48 6 0 -4.779141 8.645095 0.453123 49 6 0 15.191450 0.933262 -0.560190 50 6 0 13.901372 0.749489 -0.052832 51 6 0 13.532287 1.248812 1.299638 52 6 0 14.465977 1.267368 2.340486 53 7 0 12.268785 1.666643 1.461581 54 6 0 11.887437 2.119356 2.662170 55 6 0 12.761712 2.178633 3.751530 56 6 0 14.068391 1.742248 3.583001 57 6 0 15.483735 0.453027 -1.829444 58 6 0 14.487528 -0.187324 -2.553068 59 6 0 13.220850 -0.322293 -1.977607 60 7 0 12.936966 0.132497 -0.751471 61 6 0 10.466222 2.549387 2.791605 62 6 0 12.107899 -0.976827 -2.724021 63 6 0 11.962916 -2.372467 -2.687306 64 6 0 10.898453 -2.961980 -3.357416 65 6 0 9.973605 -2.178692 -4.049035 66 6 0 10.111918 -0.793919 -4.079943 67 6 0 11.186089 -0.187218 -3.423240 68 6 0 9.456986 1.582157 2.890675 69 6 0 8.119166 1.980230 2.947783 70 6 0 7.796519 3.334153 2.915847 71 6 0 8.804822 4.294606 2.833377 72 6 0 10.138978 3.914867 2.763950 73 8 0 6.523182 3.834158 2.939136 74 8 0 8.961910 -2.876072 -4.651319 75 6 0 12.911552 -3.218894 -1.882911 76 6 0 11.342644 1.307935 -3.471276 77 6 0 11.208831 4.960014 2.594011 78 6 0 9.800776 0.118762 2.942879 79 8 0 4.129557 0.278740 -1.845511 80 6 0 7.921309 -2.153027 -5.301578 81 6 0 5.428446 2.926350 3.008077 82 6 0 6.960684 -1.473720 -4.351793 83 6 0 5.116001 -0.267690 -2.646362 84 6 0 7.005209 -1.709806 -2.979732 85 6 0 6.097095 -1.102818 -2.121437 86 6 0 5.050002 -0.022899 -4.014091 87 6 0 5.978359 -0.621525 -4.857906 88 6 0 4.522142 0.889159 -0.667107 89 6 0 5.138660 2.205651 1.710222 90 6 0 3.810359 0.588216 0.489144 91 6 0 4.128172 1.243692 1.673007 92 6 0 5.833469 2.497475 0.538917 93 6 0 5.540212 1.836577 -0.647531 94 6 0 -5.649789 9.548781 -5.195791 95 6 0 -5.776745 9.505377 -3.803840 96 6 0 -6.866527 10.242198 -3.108714 97 6 0 -7.307036 11.480979 -3.583592 98 7 0 -7.379957 9.668437 -2.009592 99 6 0 -8.345328 10.312054 -1.342598 100 6 0 -8.845470 11.551142 -1.754733 101 6 0 -8.314673 12.140306 -2.893285 102 6 0 -4.612590 8.842034 -5.789650 103 6 0 -3.739197 8.122409 -4.986472 104 6 0 -3.936736 8.128306 -3.601970 105 7 0 -4.937565 8.808254 -3.027518 106 6 0 -8.872280 9.653616 -0.112981 107 6 0 -3.051038 7.361213 -2.684779 108 6 0 -1.718220 7.759633 -2.483857 109 6 0 -0.933876 7.069534 -1.567468 110 6 0 -1.460683 6.001868 -0.844195 111 6 0 -2.775814 5.594459 -1.053251 112 6 0 -3.574352 6.266472 -1.980305 113 6 0 -8.388625 10.044108 1.142656 114 6 0 -8.848691 9.399713 2.294151 115 6 0 -9.791329 8.380997 2.189985 116 6 0 -10.277499 8.001803 0.937552 117 6 0 -9.820582 8.624022 -0.217740 118 8 0 -10.294750 7.674517 3.247849 119 8 0 -0.600655 5.433603 0.057820 120 6 0 -1.139032 8.954735 -3.195623 121 6 0 -4.979487 5.789828 -2.231976 122 6 0 -10.300430 8.160789 -1.565562 123 6 0 -7.353834 11.129964 1.264574 124 8 0 -4.326208 6.385071 5.194078 125 6 0 -1.096970 4.438766 0.944187 126 6 0 -9.755352 7.917649 4.547654 127 6 0 -1.998378 4.977988 2.033150 128 6 0 -3.594945 5.908176 4.112254 129 6 0 -2.200136 6.345656 2.208715 130 6 0 -3.007225 6.813579 3.239679 131 6 0 -3.401932 4.540914 3.960383 132 6 0 -2.610904 4.082800 2.912341 133 6 0 -5.643389 6.726880 4.977366 134 6 0 -8.315805 7.485278 4.699715 135 6 0 -6.206170 7.626257 5.881653 136 6 0 -7.531901 8.007813 5.730007 137 6 0 -7.742280 6.570349 3.822746 138 6 0 -6.408358 6.196973 3.941832 139 6 0 -6.355386 -12.235742 -3.534992 140 6 0 -6.006958 -11.602270 -2.337807 141 6 0 -5.785594 -12.383700 -1.090824 142 6 0 -6.522950 -13.543156 -0.831406 143 7 0 -4.867209 -11.910364 -0.235025 144 6 0 -4.653473 -12.571703 0.908560 145 6 0 -5.342802 -13.741963 1.239398 146 6 0 -6.291688 -14.230221 0.352346 147 6 0 -6.562022 -11.455621 -4.664864 148 6 0 -6.415500 -10.078749 -4.570124 149 6 0 -6.053399 -9.524774 -3.338672 150 7 0 -5.855921 -10.273907 -2.246968 151 6 0 -3.644063 -11.993444 1.841921 152 6 0 -5.853762 -8.057276 -3.178822 153 6 0 -6.961697 -7.198305 -3.099135 154 6 0 -6.754586 -5.841597 -2.883568 155 6 0 -5.463644 -5.335829 -2.734484 156 6 0 -4.363136 -6.184350 -2.825373 157 6 0 -4.553529 -7.549124 -3.051624 158 6 0 -4.036521 -11.016382 2.765802 159 6 0 -3.084506 -10.440790 3.611870 160 6 0 -1.757315 -10.854911 3.544930 161 6 0 -1.371435 -11.830745 2.624870 162 6 0 -2.303075 -12.400329 1.766046 163 8 0 -0.747274 -10.366487 4.328613 164 8 0 -5.394450 -3.993268 -2.478810 165 6 0 -8.365579 -7.736012 -3.183699 166 6 0 -3.363583 -8.463242 -3.153587 167 6 0 -1.866204 -13.401154 0.731361 168 6 0 -5.473033 -10.578465 2.850383 169 8 0 -1.651553 -4.218983 2.739977 170 6 0 -4.116584 -3.389434 -2.309697 171 6 0 -1.030814 -9.289221 5.217240 172 6 0 -3.469130 -3.668855 -0.971124 173 6 0 -2.247569 -4.100563 1.496067 174 6 0 -4.094249 -4.444733 0.002207 175 6 0 -3.486336 -4.673968 1.230678 176 6 0 -1.608743 -3.316885 0.541064 177 6 0 -2.221172 -3.110690 -0.689419 178 6 0 -1.559218 -5.484274 3.290565 179 6 0 -1.239930 -7.963510 4.521328 180 6 0 -1.885238 -5.631294 4.634729 181 6 0 -1.731590 -6.873349 5.239990 182 6 0 -0.912635 -7.792535 3.178214 183 6 0 -1.080857 -6.563339 2.553872 184 1 0 -1.807390 9.819615 -3.123055 185 1 0 -0.174075 9.228810 -2.761691 186 1 0 -0.982968 8.757715 -4.262228 187 1 0 -11.109721 7.433253 -1.466340 188 1 0 -10.659418 8.998972 -2.173241 189 1 0 -9.479663 7.693040 -2.121950 190 1 0 10.464396 1.782160 -3.916802 191 1 0 11.488047 1.722694 -2.468593 192 1 0 12.220797 1.589543 -4.065616 193 1 0 12.639420 -4.275611 -1.939694 194 1 0 13.944774 -3.110474 -2.231645 195 1 0 12.897158 -2.914369 -0.829771 196 1 0 -3.320743 -8.939031 -4.140940 197 1 0 -2.430936 -7.915676 -2.995694 198 1 0 -3.424009 -9.267712 -2.414135 199 1 0 -8.592308 -8.122886 -4.183764 200 1 0 -8.507503 -8.565005 -2.481305 201 1 0 -9.095162 -6.956811 -2.949350 202 1 0 5.931221 -0.421695 -5.926824 203 1 0 7.755393 -2.379554 -2.575297 204 1 0 6.140973 -1.284187 -1.051342 205 1 0 4.276689 0.634426 -4.398633 206 1 0 10.770087 5.957613 2.514119 207 1 0 11.912476 4.961843 3.433857 208 1 0 11.794644 4.767251 1.687694 209 1 0 8.904260 -0.499908 2.851708 210 1 0 10.492815 -0.154379 2.140716 211 1 0 10.292320 -0.131100 3.891662 212 1 0 14.669890 -0.570951 -3.552892 213 1 0 16.474251 0.590553 -2.254161 214 1 0 15.940716 1.470095 0.013111 215 1 0 15.471576 0.887220 2.190231 216 1 0 14.767305 1.756707 4.414701 217 1 0 12.406354 2.546691 4.709742 218 1 0 6.610311 3.253153 0.550253 219 1 0 6.089883 2.062025 -1.556830 220 1 0 3.576941 1.000572 2.579546 221 1 0 3.021175 -0.155716 0.448473 222 1 0 -0.518663 -8.629653 2.613063 223 1 0 -0.832976 -6.436743 1.503887 224 1 0 -2.259136 -4.775022 5.186957 225 1 0 -1.998387 -6.990184 6.288732 226 1 0 -7.593785 -5.158196 -2.792097 227 1 0 -3.354089 -5.812109 -2.685139 228 1 0 7.346794 1.219606 2.980510 229 1 0 8.521142 5.342282 2.792004 230 1 0 9.380329 -0.167141 -4.577800 231 1 0 10.752325 -4.038091 -3.332622 232 1 0 4.573572 3.556359 3.280424 233 1 0 5.578975 2.206400 3.827838 234 1 0 8.342160 -1.429232 -6.016789 235 1 0 7.391044 -2.914973 -5.885053 236 1 0 -1.725154 7.053234 1.537239 237 1 0 -3.174839 7.877435 3.379224 238 1 0 -2.461757 3.012138 2.785919 239 1 0 -3.870945 3.853126 4.657273 240 1 0 -5.968526 5.504104 3.231740 241 1 0 -5.589197 8.029432 6.678365 242 1 0 -8.340182 6.156220 3.017962 243 1 0 -7.957103 8.733322 6.421060 244 1 0 -11.002561 7.194554 0.883846 245 1 0 -8.430157 9.680689 3.253818 246 1 0 -9.632861 12.032005 -1.181451 247 1 0 -8.672682 13.107943 -3.233780 248 1 0 -6.847022 11.933188 -4.456672 249 1 0 -6.367049 10.093852 -5.801541 250 1 0 -4.497496 8.839956 -6.870017 251 1 0 -2.925729 7.544203 -5.414665 252 1 0 -5.704951 6.593472 -2.079912 253 1 0 -5.090170 5.448567 -3.268765 254 1 0 -5.236705 4.958761 -1.570174 255 1 0 0.090894 7.373486 -1.373394 256 1 0 -3.208581 4.776285 -0.488040 257 1 0 -7.782527 12.115385 1.045770 258 1 0 -6.935959 11.159522 2.274176 259 1 0 -6.532986 10.973671 0.556192 260 1 0 -2.067863 -13.021106 -0.277128 261 1 0 -0.796964 -13.610311 0.813903 262 1 0 -2.411659 -14.346438 0.830090 263 1 0 -0.324832 -12.118385 2.580504 264 1 0 -3.393409 -9.654106 4.291417 265 1 0 -0.642172 -2.880589 0.772052 266 1 0 -1.717019 -2.502255 -1.437997 267 1 0 -3.975593 -5.284520 1.984183 268 1 0 -5.070365 -4.871685 -0.196199 269 1 0 -5.135334 -14.242940 2.180701 270 1 0 -6.856542 -15.128514 0.585633 271 1 0 -7.285403 -13.881180 -1.526092 272 1 0 -6.431230 -13.317249 -3.589000 273 1 0 -6.820831 -11.919675 -5.612558 274 1 0 -6.558556 -9.433367 -5.432002 275 1 0 -3.445788 -3.677454 -3.134391 276 1 0 -4.309655 -2.314853 -2.407858 277 1 0 -0.146338 -9.237406 5.863143 278 1 0 -1.891067 -9.533611 5.859473 279 1 0 -6.103033 -11.378044 3.259390 280 1 0 -5.579844 -9.699931 3.491911 281 1 0 -5.869873 -10.333127 1.859824 282 1 0 -1.600136 3.634270 0.385775 283 1 0 -0.196003 4.004717 1.393436 284 1 0 -9.868144 8.979494 4.817043 285 1 0 -10.405794 7.338997 5.213983 --------------------------------------------------------------------- SCF Done: -7466.003535224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 58 Item Value Threshold Converged? Energy change -0.000000 0.000001 YES Maximum Force 0.000023 0.000100 YES RMS Force 0.000004 0.000030 YES Maximum Displacement 0.011645 0.001000 NO RMS Displacement 0.000577 0.000600 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.806404 7.937208 0.459048 2 6 0 -6.776504 7.066922 0.427292 3 6 0 -7.591695 6.123298 0.380785 4 6 0 -8.310435 5.033853 0.347133 5 6 0 -8.868965 3.916312 0.329889 6 6 0 -9.297122 2.682483 0.318840 7 6 0 -9.556935 1.460590 0.315412 8 6 0 -9.660423 0.158591 0.319129 9 6 0 -9.598998 -1.089034 0.329419 10 6 0 -9.367415 -2.374286 0.347505 11 6 0 -8.987469 -3.564016 0.367895 12 6 0 -8.430884 -4.745275 0.391458 13 6 0 -7.748378 -5.791228 0.403579 14 6 0 -6.884581 -6.771166 0.401019 15 6 0 -5.921212 -7.565042 0.372735 16 6 0 -4.815966 -8.257197 0.336266 17 6 0 -3.694286 -8.800355 0.296360 18 6 0 -2.467945 -9.237019 0.217434 19 6 0 -1.254502 -9.515455 0.130405 20 6 0 0.044922 -9.626905 0.060347 21 6 0 1.291651 -9.565562 0.008593 22 6 0 2.574093 -9.323070 -0.044450 23 6 0 3.758459 -8.929106 -0.092685 24 6 0 4.928721 -8.351055 -0.142524 25 6 0 5.962364 -7.651245 -0.187227 26 6 0 6.934396 -6.779815 -0.231188 27 6 0 7.741595 -5.827318 -0.268468 28 6 0 8.445599 -4.727564 -0.304225 29 6 0 8.969742 -3.593995 -0.334999 30 6 0 9.353060 -2.346035 -0.378065 31 6 0 9.548013 -1.114770 -0.440113 32 6 0 9.604171 0.186914 -0.497754 33 6 0 9.531980 1.431299 -0.521592 34 6 0 9.328774 2.719635 -0.540623 35 6 0 8.986424 3.920228 -0.543129 36 6 0 8.442986 5.107322 -0.501614 37 6 0 7.767134 6.155615 -0.434635 38 6 0 6.919813 7.145324 -0.344526 39 6 0 5.992860 7.977194 -0.249963 40 6 0 4.918138 8.711418 -0.143731 41 6 0 3.807323 9.272983 -0.038481 42 6 0 2.579959 9.705105 0.072843 43 6 0 1.361409 9.960078 0.178470 44 6 0 0.063013 10.056405 0.279336 45 6 0 -1.180569 9.963400 0.350536 46 6 0 -2.455866 9.688318 0.401226 47 6 0 -3.624919 9.250475 0.429038 48 6 0 -4.780438 8.645976 0.453596 49 6 0 15.191957 0.933837 -0.559696 50 6 0 13.901917 0.749486 -0.052436 51 6 0 13.532450 1.248915 1.299882 52 6 0 14.466088 1.268492 2.340781 53 7 0 12.268656 1.665888 1.461660 54 6 0 11.886927 2.118796 2.662056 55 6 0 12.761078 2.178979 3.751456 56 6 0 14.068077 1.743445 3.583117 57 6 0 15.484575 0.453691 -1.828896 58 6 0 14.488782 -0.187180 -2.552609 59 6 0 13.222120 -0.322764 -1.977213 60 7 0 12.937901 0.131921 -0.751133 61 6 0 10.465485 2.548171 2.791178 62 6 0 12.109678 -0.978029 -2.723757 63 6 0 11.965244 -2.373715 -2.686399 64 6 0 10.901380 -2.964005 -3.356771 65 6 0 9.976572 -2.181443 -4.049284 66 6 0 10.114253 -0.796632 -4.080702 67 6 0 11.187844 -0.189154 -3.423755 68 6 0 9.456601 1.580527 2.889714 69 6 0 8.118592 1.978055 2.946165 70 6 0 7.795415 3.331839 2.914052 71 6 0 8.803372 4.292733 2.832286 72 6 0 10.137728 3.913524 2.763525 73 8 0 6.521859 3.831302 2.936456 74 8 0 8.965599 -2.879580 -4.651901 75 6 0 12.913720 -3.219340 -1.880987 76 6 0 11.343683 1.306054 -3.472236 77 6 0 11.207172 4.959194 2.594209 78 6 0 9.800981 0.117284 2.942008 79 8 0 4.130993 0.272838 -1.847431 80 6 0 7.924663 -2.157302 -5.302513 81 6 0 5.427477 2.923008 3.005369 82 6 0 6.963526 -1.478354 -4.352999 83 6 0 5.117901 -0.273111 -2.648065 84 6 0 7.007548 -1.714724 -2.980973 85 6 0 6.098981 -1.108110 -2.122901 86 6 0 5.052328 -0.028111 -4.015766 87 6 0 5.981179 -0.626325 -4.859346 88 6 0 4.523045 0.883934 -0.669209 89 6 0 5.138426 2.201668 1.707702 90 6 0 3.810925 0.583374 0.486926 91 6 0 4.128140 1.239470 1.670599 92 6 0 5.833593 2.493094 0.536529 93 6 0 5.540908 1.831594 -0.649734 94 6 0 -5.651395 9.548264 -5.195366 95 6 0 -5.778344 9.505128 -3.803391 96 6 0 -6.868141 10.242063 -3.108407 97 6 0 -7.308433 11.480898 -3.583397 98 7 0 -7.381815 9.668376 -2.009377 99 6 0 -8.347146 10.312180 -1.342484 100 6 0 -8.847103 11.551294 -1.754743 101 6 0 -8.316094 12.140345 -2.893268 102 6 0 -4.614236 8.841302 -5.789015 103 6 0 -3.740891 8.121771 -4.985721 104 6 0 -3.938396 8.128015 -3.601213 105 7 0 -4.939179 8.808174 -3.026900 106 6 0 -8.874193 9.653965 -0.112800 107 6 0 -3.052749 7.360998 -2.683905 108 6 0 -1.719875 7.759299 -2.483072 109 6 0 -0.935593 7.069185 -1.566641 110 6 0 -1.462523 6.001662 -0.843243 111 6 0 -2.777697 5.594378 -1.052188 112 6 0 -3.576184 6.266423 -1.979294 113 6 0 -8.390567 10.044600 1.142802 114 6 0 -8.850619 9.400343 2.294382 115 6 0 -9.793283 8.381644 2.190321 116 6 0 -10.279530 8.002358 0.937937 117 6 0 -9.822570 8.624413 -0.217427 118 8 0 -10.296626 7.675232 3.248254 119 8 0 -0.602555 5.433404 0.058826 120 6 0 -1.140598 8.954238 -3.195012 121 6 0 -4.981431 5.790020 -2.230673 122 6 0 -10.302435 8.161021 -1.565187 123 6 0 -7.355778 11.130484 1.264593 124 8 0 -4.328015 6.386571 5.194869 125 6 0 -1.099011 4.438864 0.945462 126 6 0 -9.757258 7.918575 4.548052 127 6 0 -2.000313 4.978500 2.034303 128 6 0 -3.596779 5.909312 4.113168 129 6 0 -2.202054 6.346214 2.209439 130 6 0 -3.009091 6.814457 3.240310 131 6 0 -3.403772 4.542008 3.961732 132 6 0 -2.612772 4.083566 2.913814 133 6 0 -5.645238 6.728169 4.978093 134 6 0 -8.317667 7.486371 4.700193 135 6 0 -6.208106 7.627641 5.882239 136 6 0 -7.533853 8.009103 5.730448 137 6 0 -7.744042 6.571350 3.823381 138 6 0 -6.410100 6.198070 3.942594 139 6 0 -6.354011 -12.233435 -3.535785 140 6 0 -6.005885 -11.600103 -2.338413 141 6 0 -5.784686 -12.381691 -1.091512 142 6 0 -6.521943 -13.541302 -0.832434 143 7 0 -4.866575 -11.908369 -0.235418 144 6 0 -4.653006 -12.569880 0.908111 145 6 0 -5.342326 -13.740218 1.238675 146 6 0 -6.290924 -14.228455 0.351295 147 6 0 -6.560395 -11.453182 -4.665581 148 6 0 -6.413895 -10.076310 -4.570665 149 6 0 -6.052135 -9.522496 -3.339049 150 7 0 -5.854938 -10.271756 -2.247367 151 6 0 -3.643705 -11.991786 1.841684 152 6 0 -5.852502 -8.055023 -3.179007 153 6 0 -6.960410 -7.196028 -3.099169 154 6 0 -6.753251 -5.839383 -2.883277 155 6 0 -5.462265 -5.333692 -2.734135 156 6 0 -4.361802 -6.182231 -2.825230 157 6 0 -4.552262 -7.546972 -3.051685 158 6 0 -4.036137 -11.014730 2.765581 159 6 0 -3.084151 -10.439378 3.611857 160 6 0 -1.757020 -10.853714 3.545042 161 6 0 -1.371162 -11.829488 2.624923 162 6 0 -2.302756 -12.398860 1.765908 163 8 0 -0.747036 -10.365636 4.328996 164 8 0 -5.393012 -3.991210 -2.478123 165 6 0 -8.364294 -7.733707 -3.183729 166 6 0 -3.362335 -8.461104 -3.153668 167 6 0 -1.865885 -13.399638 0.731198 168 6 0 -5.472622 -10.576718 2.850018 169 8 0 -1.649854 -4.217886 2.740445 170 6 0 -4.115101 -3.387427 -2.308973 171 6 0 -1.030416 -9.288293 5.217594 172 6 0 -3.467631 -3.667045 -0.970441 173 6 0 -2.245960 -4.099216 1.496611 174 6 0 -4.092555 -4.443310 0.002662 175 6 0 -3.484597 -4.672790 1.231080 176 6 0 -1.607200 -3.315310 0.541736 177 6 0 -2.219658 -3.108868 -0.688671 178 6 0 -1.557854 -5.483222 3.290993 179 6 0 -1.239229 -7.962565 4.521701 180 6 0 -1.884497 -5.630343 4.634972 181 6 0 -1.731210 -6.872463 5.240214 182 6 0 -0.911248 -7.791473 3.178756 183 6 0 -1.079162 -6.562235 2.554417 184 1 0 -1.809135 9.819019 -3.122980 185 1 0 -0.175835 9.228651 -2.760860 186 1 0 -0.984119 8.756788 -4.261482 187 1 0 -11.111751 7.433524 -1.465912 188 1 0 -10.661325 8.999149 -2.173001 189 1 0 -9.481657 7.693157 -2.121470 190 1 0 10.465132 1.779740 -3.917743 191 1 0 11.489070 1.721158 -2.469698 192 1 0 12.221592 1.587930 -4.066817 193 1 0 12.642704 -4.276317 -1.938175 194 1 0 13.947246 -3.109870 -2.228489 195 1 0 12.897804 -2.914858 -0.827850 196 1 0 -3.319433 -8.936826 -4.141048 197 1 0 -2.429670 -7.913606 -2.995635 198 1 0 -3.422783 -9.265602 -2.414240 199 1 0 -8.591018 -8.120745 -4.183729 200 1 0 -8.506233 -8.562563 -2.481170 201 1 0 -9.093886 -6.954466 -2.949537 202 1 0 5.934367 -0.426340 -5.928247 203 1 0 7.757751 -2.384374 -2.576403 204 1 0 6.142406 -1.289770 -1.052838 205 1 0 4.278960 0.629039 -4.400497 206 1 0 10.768010 5.956563 2.513820 207 1 0 11.910179 4.961532 3.434594 208 1 0 11.793788 4.766537 1.688390 209 1 0 8.904724 -0.501755 2.850797 210 1 0 10.493228 -0.155613 2.139944 211 1 0 10.292510 -0.132313 3.890871 212 1 0 14.671391 -0.570715 -3.552419 213 1 0 16.475088 0.591625 -2.253502 214 1 0 15.940916 1.471115 0.013584 215 1 0 15.471999 0.889086 2.190755 216 1 0 14.766927 1.758648 4.414858 217 1 0 12.405450 2.547058 4.709559 218 1 0 6.610254 3.248968 0.547799 219 1 0 6.090827 2.056685 -1.558966 220 1 0 3.576595 0.996796 2.577062 221 1 0 3.021977 -0.160822 0.446361 222 1 0 -0.516965 -8.628549 2.613745 223 1 0 -0.830722 -6.435655 1.504565 224 1 0 -2.258611 -4.774099 5.187099 225 1 0 -1.998513 -6.989371 6.288818 226 1 0 -7.592416 -5.155974 -2.791565 227 1 0 -3.352749 -5.810022 -2.684958 228 1 0 7.346486 1.217141 2.978437 229 1 0 8.519311 5.340300 2.790867 230 1 0 9.382581 -0.170413 -4.579140 231 1 0 10.755730 -4.040172 -3.331592 232 1 0 4.572255 3.552778 3.277170 233 1 0 5.578114 2.203480 3.825474 234 1 0 8.345165 -1.433419 -6.017834 235 1 0 7.394970 -2.919738 -5.885866 236 1 0 -1.727065 7.053580 1.537744 237 1 0 -3.176706 7.878357 3.379511 238 1 0 -2.463643 3.012866 2.787709 239 1 0 -3.872712 3.854441 4.658890 240 1 0 -5.970241 5.505142 3.232579 241 1 0 -5.591139 8.031063 6.678827 242 1 0 -8.341877 6.157095 3.018613 243 1 0 -7.959182 8.734580 6.421456 244 1 0 -11.004665 7.195170 0.884330 245 1 0 -8.432060 9.681408 3.254009 246 1 0 -9.634469 12.032313 -1.181561 247 1 0 -8.673996 13.108003 -3.233820 248 1 0 -6.848201 11.932980 -4.456428 249 1 0 -6.368614 10.093286 -5.801200 250 1 0 -4.499128 8.839003 -6.869387 251 1 0 -2.927509 7.543336 -5.413765 252 1 0 -5.706656 6.593880 -2.078597 253 1 0 -5.092430 5.448554 -3.267361 254 1 0 -5.238810 4.959186 -1.568638 255 1 0 0.089259 7.372919 -1.372666 256 1 0 -3.210590 4.776370 -0.486842 257 1 0 -7.784641 12.115938 1.046262 258 1 0 -6.937545 11.159821 2.274057 259 1 0 -6.535179 10.974442 0.555879 260 1 0 -2.067310 -13.019504 -0.277305 261 1 0 -0.796675 -13.608917 0.813874 262 1 0 -2.411442 -14.344876 0.829783 263 1 0 -0.324600 -12.117304 2.580688 264 1 0 -3.393030 -9.652746 4.291477 265 1 0 -0.640587 -2.879118 0.772735 266 1 0 -1.715567 -2.500305 -1.437183 267 1 0 -3.973631 -5.283793 1.984362 268 1 0 -5.068566 -4.870428 -0.195868 269 1 0 -5.135031 -14.241300 2.179958 270 1 0 -6.855771 -15.126829 0.584297 271 1 0 -7.284167 -13.879395 -1.527335 272 1 0 -6.429794 -13.314938 -3.589952 273 1 0 -6.818939 -11.917146 -5.613396 274 1 0 -6.556730 -9.430795 -5.432478 275 1 0 -3.444379 -3.675400 -3.133740 276 1 0 -4.308152 -2.312835 -2.406983 277 1 0 -0.145946 -9.236721 5.863531 278 1 0 -1.890730 -9.532553 5.859799 279 1 0 -6.102695 -11.376467 3.258589 280 1 0 -5.579571 -9.698463 3.491904 281 1 0 -5.869271 -10.331008 1.859476 282 1 0 -1.602324 3.634319 0.387252 283 1 0 -0.198099 4.004771 1.394767 284 1 0 -9.870212 8.980444 4.817260 285 1 0 -10.407615 7.339874 5.214418 --------------------------------------------------------------------- SCF Done: -7466.003535521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 59 Item Value Threshold Converged? Energy change -0.000000 0.000001 YES Maximum Force 0.000022 0.000100 YES RMS Force 0.000004 0.000030 YES Maximum Displacement 0.010437 0.001000 NO RMS Displacement 0.000510 0.000600 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.807662 7.938253 0.459296 2 6 0 -6.777898 7.068106 0.427707 3 6 0 -7.593173 6.124551 0.381329 4 6 0 -8.312013 5.035173 0.347675 5 6 0 -8.870528 3.917624 0.330272 6 6 0 -9.298666 2.683794 0.318961 7 6 0 -9.558266 1.461847 0.315327 8 6 0 -9.661396 0.159825 0.319010 9 6 0 -9.599521 -1.087788 0.329365 10 6 0 -9.367388 -2.372930 0.347513 11 6 0 -8.987048 -3.562543 0.367913 12 6 0 -8.430160 -4.743648 0.391420 13 6 0 -7.747543 -5.789535 0.403496 14 6 0 -6.883714 -6.769438 0.400945 15 6 0 -5.920357 -7.563342 0.372795 16 6 0 -4.815065 -8.255429 0.336429 17 6 0 -3.693415 -8.798670 0.296690 18 6 0 -2.467107 -9.235430 0.217797 19 6 0 -1.253702 -9.514048 0.130802 20 6 0 0.045703 -9.625685 0.060715 21 6 0 1.292451 -9.564721 0.008959 22 6 0 2.574986 -9.322687 -0.043914 23 6 0 3.759489 -8.929114 -0.091991 24 6 0 4.929923 -8.351402 -0.141704 25 6 0 5.963737 -7.651839 -0.186324 26 6 0 6.935840 -6.780487 -0.230270 27 6 0 7.743130 -5.828070 -0.267648 28 6 0 8.447140 -4.728330 -0.303606 29 6 0 8.971284 -3.594768 -0.334787 30 6 0 9.354579 -2.346821 -0.378305 31 6 0 9.549204 -1.115512 -0.440612 32 6 0 9.605071 0.186171 -0.498390 33 6 0 9.532638 1.430547 -0.522178 34 6 0 9.329113 2.718826 -0.541219 35 6 0 8.986404 3.919322 -0.543664 36 6 0 8.442565 5.106225 -0.502034 37 6 0 7.766370 6.154299 -0.434996 38 6 0 6.918857 7.143828 -0.344825 39 6 0 5.991856 7.975643 -0.250195 40 6 0 4.917180 8.709919 -0.143924 41 6 0 3.806458 9.271676 -0.038644 42 6 0 2.579210 9.704109 0.072718 43 6 0 1.360715 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4.291155 2.831424 72 6 0 10.136638 3.912412 2.763279 73 8 0 6.520703 3.828850 2.934138 74 8 0 8.968751 -2.882796 -4.652129 75 6 0 12.915611 -3.219879 -1.879114 76 6 0 11.344512 1.304256 -3.472864 77 6 0 11.205736 4.958549 2.594585 78 6 0 9.801169 0.116047 2.941308 79 8 0 4.132058 0.267389 -1.848821 80 6 0 7.927502 -2.161221 -5.303035 81 6 0 5.426618 2.920156 3.003053 82 6 0 6.965883 -1.482634 -4.353769 83 6 0 5.119345 -0.278184 -2.649276 84 6 0 7.009474 -1.719235 -2.981771 85 6 0 6.100429 -1.113042 -2.123904 86 6 0 5.054246 -0.032874 -4.016936 87 6 0 5.983541 -0.630700 -4.860304 88 6 0 4.523727 0.879137 -0.670812 89 6 0 5.138149 2.198178 1.705607 90 6 0 3.811323 0.579035 0.485261 91 6 0 4.128011 1.235792 1.668703 92 6 0 5.833659 2.489086 0.534522 93 6 0 5.541447 1.826967 -0.651516 94 6 0 -5.653727 9.548195 -5.195000 95 6 0 -5.780461 9.505243 -3.802996 96 6 0 -6.870090 10.242332 -3.107941 97 6 0 -7.310291 11.481224 -3.582946 98 7 0 -7.383741 9.668740 -2.008861 99 6 0 -8.348923 10.312714 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--------------------------------------------------------------------- SCF Done: -7466.003535797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 60 Item Value Threshold Converged? Energy change -0.000000 0.000001 YES Maximum Force 0.000022 0.000100 YES RMS Force 0.000004 0.000030 YES Maximum Displacement 0.009268 0.001000 NO RMS Displacement 0.000450 0.000600 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.808846 7.939080 0.459440 2 6 0 -6.779265 7.069128 0.428047 3 6 0 -7.594664 6.125676 0.381806 4 6 0 -8.313628 5.036380 0.348160 5 6 0 -8.872107 3.918814 0.330635 6 6 0 -9.300167 2.684959 0.319131 7 6 0 -9.559487 1.462948 0.315365 8 6 0 -9.662248 0.160903 0.319053 9 6 0 -9.599964 -1.086696 0.329448 10 6 0 -9.367355 -2.371745 0.347587 11 6 0 -8.986701 -3.561264 0.367926 12 6 0 -8.429573 -4.742253 0.391320 13 6 0 -7.746858 -5.788079 0.403307 14 6 0 -6.882972 -6.767930 0.400726 15 6 0 -5.919623 -7.561849 0.372682 16 6 0 -4.814279 -8.253869 0.336413 17 6 0 -3.692636 -8.797133 0.296838 18 6 0 -2.466342 -9.233953 0.218005 19 6 0 -1.252961 -9.512693 0.131081 20 6 0 0.046431 -9.624527 0.061017 21 6 0 1.293195 -9.563924 0.009305 22 6 0 2.575826 -9.322339 -0.043386 23 6 0 3.760464 -8.929159 -0.091308 24 6 0 4.931069 -8.351781 -0.140907 25 6 0 5.965053 -7.652465 -0.185460 26 6 0 6.937232 -6.781196 -0.229397 27 6 0 7.744597 -5.828846 -0.266863 28 6 0 8.448604 -4.729109 -0.302987 29 6 0 8.972688 -3.595527 -0.334507 30 6 0 9.355937 -2.347578 -0.378412 31 6 0 9.550291 -1.116239 -0.440956 32 6 0 9.605929 0.185449 -0.498878 33 6 0 9.533291 1.429810 -0.522636 34 6 0 9.329499 2.718048 -0.541704 35 6 0 8.986520 3.918469 -0.544130 36 6 0 8.442381 5.105237 -0.502468 37 6 0 7.765916 6.153140 -0.435447 38 6 0 6.918200 7.142491 -0.345284 39 6 0 5.991098 7.974199 -0.250663 40 6 0 4.916412 8.708459 -0.144439 41 6 0 3.805720 9.270296 -0.039198 42 6 0 2.578548 9.702930 0.072164 43 6 0 1.360099 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4.289743 2.830679 72 6 0 10.135719 3.911430 2.763091 73 8 0 6.519723 3.826666 2.932200 74 8 0 8.971588 -2.885708 -4.652131 75 6 0 12.917477 -3.220443 -1.877434 76 6 0 11.345342 1.302586 -3.473323 77 6 0 11.204534 4.957972 2.595001 78 6 0 9.801389 0.114938 2.940624 79 8 0 4.133055 0.262645 -1.849996 80 6 0 7.930086 -2.164766 -5.303323 81 6 0 5.425911 2.917640 3.001114 82 6 0 6.968034 -1.486445 -4.354322 83 6 0 5.120716 -0.282588 -2.650251 84 6 0 7.011174 -1.723288 -2.982353 85 6 0 6.101746 -1.117379 -2.124685 86 6 0 5.056006 -0.037108 -4.017896 87 6 0 5.985691 -0.634617 -4.861050 88 6 0 4.524357 0.874956 -0.672158 89 6 0 5.137977 2.195060 1.703883 90 6 0 3.811627 0.575312 0.483831 91 6 0 4.127882 1.232604 1.667089 92 6 0 5.833811 2.485515 0.532872 93 6 0 5.541986 1.822886 -0.652975 94 6 0 -5.656131 9.548190 -5.194596 95 6 0 -5.782643 9.505348 -3.802578 96 6 0 -6.872014 10.242679 -3.107406 97 6 0 -7.312143 11.481614 -3.582435 98 7 0 -7.385534 9.669272 -2.008169 99 6 0 -8.350550 10.313428 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--------------------------------------------------------------------- SCF Done: -7466.003536031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 61 Item Value Threshold Converged? Energy change -0.000000 0.000001 YES Maximum Force 0.000019 0.000100 YES RMS Force 0.000004 0.000030 YES Maximum Displacement 0.007591 0.001000 NO RMS Displacement 0.000381 0.000600 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.809723 7.939805 0.459129 2 6 0 -6.780319 7.070041 0.427942 3 6 0 -7.595848 6.126697 0.381855 4 6 0 -8.314930 5.037472 0.348251 5 6 0 -8.873334 3.919869 0.330667 6 6 0 -9.301242 2.685959 0.319071 7 6 0 -9.560237 1.463878 0.315263 8 6 0 -9.662649 0.161807 0.319010 9 6 0 -9.600039 -1.085777 0.329438 10 6 0 -9.367086 -2.370763 0.347522 11 6 0 -8.986243 -3.560222 0.367767 12 6 0 -8.428986 -4.741155 0.391040 13 6 0 -7.746219 -5.786941 0.402949 14 6 0 -6.882287 -6.766756 0.400366 15 6 0 -5.918971 -7.560709 0.372487 16 6 0 -4.813595 -8.252701 0.336384 17 6 0 -3.691954 -8.795971 0.297020 18 6 0 -2.465664 -9.232846 0.218336 19 6 0 -1.252298 -9.511672 0.131562 20 6 0 0.047086 -9.623708 0.061583 21 6 0 1.293867 -9.563417 0.009963 22 6 0 2.576576 -9.322196 -0.042537 23 6 0 3.761325 -8.929338 -0.090318 24 6 0 4.932062 -8.352216 -0.139819 25 6 0 5.966179 -7.653095 -0.184327 26 6 0 6.938410 -6.781883 -0.228286 27 6 0 7.745802 -5.829562 -0.265867 28 6 0 8.449777 -4.729808 -0.302168 29 6 0 8.973730 -3.596176 -0.334010 30 6 0 9.356895 -2.348209 -0.378281 31 6 0 9.551021 -1.116850 -0.441027 32 6 0 9.606479 0.184845 -0.499071 33 6 0 9.533678 1.429186 -0.522824 34 6 0 9.329699 2.717400 -0.541936 35 6 0 8.986553 3.917767 -0.544351 36 6 0 8.442233 5.104460 -0.502705 37 6 0 7.765627 6.152272 -0.435759 38 6 0 6.917784 7.141523 -0.345670 39 6 0 5.990607 7.973156 -0.251134 40 6 0 4.915909 8.707417 -0.145054 41 6 0 3.805215 9.269286 -0.039948 42 6 0 2.578084 9.702049 0.071318 43 6 0 1.359672 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4.288569 2.830206 72 6 0 10.134788 3.910657 2.763078 73 8 0 6.518747 3.824793 2.930782 74 8 0 8.973718 -2.888295 -4.651726 75 6 0 12.918963 -3.221016 -1.875818 76 6 0 11.345857 1.301048 -3.473518 77 6 0 11.203368 4.957539 2.595489 78 6 0 9.801485 0.114040 2.940146 79 8 0 4.133646 0.258762 -1.850859 80 6 0 7.932063 -2.167873 -5.303228 81 6 0 5.425204 2.915474 2.999691 82 6 0 6.969649 -1.489691 -4.354505 83 6 0 5.121617 -0.286266 -2.650894 84 6 0 7.012328 -1.726747 -2.982556 85 6 0 6.102538 -1.121046 -2.125119 86 6 0 5.057393 -0.040551 -4.018519 87 6 0 5.987434 -0.637831 -4.861435 88 6 0 4.524628 0.871545 -0.673158 89 6 0 5.137604 2.192504 1.702600 90 6 0 3.811604 0.572289 0.482759 91 6 0 4.127537 1.230014 1.665860 92 6 0 5.833754 2.482545 0.531657 93 6 0 5.542233 1.819495 -0.654026 94 6 0 -5.659251 9.549208 -5.194258 95 6 0 -5.785284 9.506223 -3.802220 96 6 0 -6.874242 10.243715 -3.106592 97 6 0 -7.314443 11.482710 -3.581414 98 7 0 -7.387363 9.670364 -2.007139 99 6 0 -8.352091 10.314582 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2.513328 207 1 0 11.904354 4.961569 3.437553 208 1 0 11.792335 4.764900 1.691212 209 1 0 8.905852 -0.505937 2.849125 210 1 0 10.493948 -0.158298 2.138086 211 1 0 10.293256 -0.134869 3.889064 212 1 0 14.674199 -0.569642 -3.550925 213 1 0 16.476256 0.595698 -2.252229 214 1 0 15.940980 1.474239 0.014901 215 1 0 15.472678 0.892757 2.192458 216 1 0 14.765894 1.762803 4.415877 217 1 0 12.403420 2.548153 4.709627 218 1 0 6.610295 3.238553 0.542928 219 1 0 6.092864 2.043567 -1.563073 220 1 0 3.575344 0.988379 2.572200 221 1 0 3.022882 -0.172172 0.442645 222 1 0 -0.514153 -8.625546 2.616122 223 1 0 -0.826407 -6.432139 1.507478 224 1 0 -2.259418 -4.772231 5.188737 225 1 0 -2.000588 -6.988180 6.289933 226 1 0 -7.587964 -5.150503 -2.791142 227 1 0 -3.348441 -5.805138 -2.683467 228 1 0 7.345825 1.211538 2.974086 229 1 0 8.514826 5.335841 2.788785 230 1 0 9.387314 -0.178546 -4.580685 231 1 0 10.763178 -4.045562 -3.327804 232 1 0 4.569125 3.544622 3.270212 233 1 0 5.576077 2.196934 3.820628 234 1 0 8.351792 -1.443769 -6.018786 235 1 0 7.403705 -2.931423 -5.886328 236 1 0 -1.731092 7.053947 1.534827 237 1 0 -3.179742 7.878520 3.377366 238 1 0 -2.464949 3.013225 2.786407 239 1 0 -3.873100 3.854636 4.658309 240 1 0 -5.972375 5.506533 3.231948 241 1 0 -5.591478 8.030370 6.679614 242 1 0 -8.344008 6.158610 3.019533 243 1 0 -7.959640 8.734105 6.423684 244 1 0 -11.009279 7.197989 0.888198 245 1 0 -8.434109 9.682399 3.256837 246 1 0 -9.638470 12.035154 -1.177789 247 1 0 -8.678993 13.110412 -3.230877 248 1 0 -6.854817 11.934573 -4.454878 249 1 0 -6.376638 10.094478 -5.799664 250 1 0 -4.508466 8.839270 -6.869013 251 1 0 -2.936225 7.543284 -5.414315 252 1 0 -5.712542 6.594219 -2.077154 253 1 0 -5.099419 5.448850 -3.266495 254 1 0 -5.244323 4.959537 -1.567631 255 1 0 0.084180 7.372739 -1.376616 256 1 0 -3.215003 4.776395 -0.487858 257 1 0 -7.788026 12.117854 1.051663 258 1 0 -6.938301 11.159353 2.275681 259 1 0 -6.539822 10.976994 0.556239 260 1 0 -2.066332 -13.016643 -0.277269 261 1 0 -0.795770 -13.605847 0.814131 262 1 0 -2.410464 -14.341941 0.829889 263 1 0 -0.324423 -12.115128 2.582046 264 1 0 -3.392966 -9.649801 4.291271 265 1 0 -0.638173 -2.873641 0.777075 266 1 0 -1.712345 -2.494028 -1.433078 267 1 0 -3.970058 -5.281762 1.985255 268 1 0 -5.064094 -4.867636 -0.195256 269 1 0 -5.133787 -14.238422 2.176935 270 1 0 -6.853101 -15.123830 0.579790 271 1 0 -7.280614 -13.875546 -1.531644 272 1 0 -6.425026 -13.309330 -3.593226 273 1 0 -6.812016 -11.910689 -5.616467 274 1 0 -6.550192 -9.424456 -5.434237 275 1 0 -3.439639 -3.670616 -3.131494 276 1 0 -4.303399 -2.307984 -2.404852 277 1 0 -0.146908 -9.235277 5.865484 278 1 0 -1.891670 -9.530630 5.860596 279 1 0 -6.102316 -11.373860 3.256324 280 1 0 -5.579621 -9.695949 3.491711 281 1 0 -5.868749 -10.326895 1.858492 282 1 0 -1.605921 3.634314 0.385128 283 1 0 -0.201106 4.005066 1.391615 284 1 0 -9.871249 8.981055 4.820884 285 1 0 -10.408538 7.340350 5.217710 --------------------------------------------------------------------- SCF Done: -7466.003536243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 62 Item Value Threshold Converged? Energy change -0.000000 0.000001 YES Maximum Force 0.000020 0.000100 YES RMS Force 0.000004 0.000030 YES Maximum Displacement 0.008650 0.001000 NO RMS Displacement 0.000428 0.000600 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.810888 7.940481 0.459111 2 6 0 -6.781727 7.070988 0.428141 3 6 0 -7.597429 6.127787 0.382203 4 6 0 -8.316617 5.038632 0.348633 5 6 0 -8.874911 3.920978 0.330990 6 6 0 -9.302588 2.686987 0.319339 7 6 0 -9.561186 1.464827 0.315528 8 6 0 -9.663204 0.162726 0.319343 9 6 0 -9.600252 -1.084834 0.329764 10 6 0 -9.366946 -2.369760 0.347717 11 6 0 -8.985887 -3.559143 0.367793 12 6 0 -8.428449 -4.739999 0.390876 13 6 0 -7.745548 -5.785689 0.402649 14 6 0 -6.881491 -6.765396 0.400015 15 6 0 -5.918172 -7.559334 0.372260 16 6 0 -4.812761 -8.251286 0.336287 17 6 0 -3.691106 -8.794525 0.297122 18 6 0 -2.464828 -9.231462 0.218565 19 6 0 -1.251483 -9.510387 0.131930 20 6 0 0.047885 -9.622710 0.062023 21 6 0 1.294684 -9.562766 0.010478 22 6 0 2.577473 -9.321929 -0.041866 23 6 0 3.762342 -8.929423 -0.089548 24 6 0 4.933225 -8.352592 -0.139000 25 6 0 5.967507 -7.653714 -0.183499 26 6 0 6.939851 -6.782627 -0.227505 27 6 0 7.747312 -5.830372 -0.265204 28 6 0 8.451307 -4.730630 -0.301668 29 6 0 8.975120 -3.596945 -0.333817 30 6 0 9.358172 -2.348951 -0.378443 31 6 0 9.552081 -1.117577 -0.441391 32 6 0 9.607336 0.184129 -0.499555 33 6 0 9.534324 1.428449 -0.523261 34 6 0 9.330091 2.716633 -0.542387 35 6 0 8.986710 3.916928 -0.544768 36 6 0 8.442150 5.103520 -0.503099 37 6 0 7.765386 6.151227 -0.436200 38 6 0 6.917376 7.140346 -0.346152 39 6 0 5.990074 7.971841 -0.251679 40 6 0 4.915312 8.706032 -0.145727 41 6 0 3.804572 9.267831 -0.040737 42 6 0 2.577452 9.700636 0.070466 43 6 0 1.359086 9.956558 0.176073 44 6 0 0.060742 10.053556 0.276934 45 6 0 -1.182929 9.961696 0.348035 46 6 0 -2.458518 9.688004 0.399003 47 6 0 -3.628000 9.251381 0.427661 48 6 0 -4.784199 8.648188 0.452834 49 6 0 15.193151 0.936577 -0.557673 50 6 0 13.903595 0.749429 -0.050240 51 6 0 13.532838 1.248900 1.301649 52 6 0 14.466149 1.271082 2.342783 53 7 0 12.268189 1.663680 1.462719 54 6 0 11.885359 2.117244 2.662538 55 6 0 12.759125 2.179912 3.752123 56 6 0 14.066843 1.746397 3.584604 57 6 0 15.486647 0.457094 -1.826939 58 6 0 14.492164 -0.186013 -2.550433 59 6 0 13.225978 -0.324732 -1.974731 60 7 0 12.940863 0.129364 -0.748630 61 6 0 10.463226 2.544668 2.790212 62 6 0 12.115080 -0.982678 -2.721231 63 6 0 11.972382 -2.378429 -2.681965 64 6 0 10.910271 -2.971098 -3.353003 65 6 0 9.985371 -2.190798 -4.047972 66 6 0 10.121041 -0.805813 -4.080897 67 6 0 11.192985 -0.195978 -3.423413 68 6 0 9.455428 1.575609 2.886950 69 6 0 8.116870 1.971367 2.941578 70 6 0 7.791933 3.324757 2.909189 71 6 0 8.798778 4.287013 2.829595 72 6 0 10.133757 3.909603 2.762959 73 8 0 6.517665 3.822397 2.929159 74 8 0 8.976533 -2.891226 -4.651434 75 6 0 12.921096 -3.221610 -1.874210 76 6 0 11.346810 1.299345 -3.473912 77 6 0 11.202047 4.956884 2.595918 78 6 0 9.801729 0.112827 2.939348 79 8 0 4.134732 0.254732 -1.852443 80 6 0 7.934776 -2.171377 -5.303388 81 6 0 5.424457 2.912709 2.997948 82 6 0 6.971911 -1.493273 -4.355068 83 6 0 5.123093 -0.290108 -2.652129 84 6 0 7.013936 -1.730578 -2.983138 85 6 0 6.103747 -1.124998 -2.126042 86 6 0 5.059530 -0.044151 -4.019743 87 6 0 5.989965 -0.641300 -4.862317 88 6 0 4.525230 0.867883 -0.674775 89 6 0 5.137286 2.189495 1.700894 90 6 0 3.811761 0.568926 0.480952 91 6 0 4.127247 1.226986 1.663987 92 6 0 5.833858 2.479263 0.530114 93 6 0 5.542779 1.815880 -0.655488 94 6 0 -5.662012 9.549975 -5.193733 95 6 0 -5.787716 9.506835 -3.801688 96 6 0 -6.876310 10.244565 -3.105722 97 6 0 -7.316401 11.483644 -3.580393 98 7 0 -7.389199 9.671351 -2.006081 99 6 0 -8.353668 10.315712 -1.338330 100 6 0 -8.853144 11.555124 -1.750141 101 6 0 -8.322869 12.143764 -2.889231 102 6 0 -4.625855 8.842394 -5.788462 103 6 0 -3.752162 8.122408 -4.986026 104 6 0 -3.948295 8.128740 -3.601280 105 7 0 -4.948233 8.809279 -3.025947 106 6 0 -8.880235 9.657538 -0.108429 107 6 0 -3.061811 7.361398 -2.685042 108 6 0 -1.728523 7.759309 -2.485970 109 6 0 -0.943059 7.068695 -1.570939 110 6 0 -1.469281 6.001201 -0.846969 111 6 0 -2.784798 5.594191 -1.054305 112 6 0 -3.584420 6.266592 -1.980151 113 6 0 -8.395199 10.047229 1.146951 114 6 0 -8.854508 9.402698 2.298626 115 6 0 -9.797658 8.384366 2.194914 116 6 0 -10.285328 8.006042 0.942789 117 6 0 -9.829204 8.628509 -0.212675 118 8 0 -10.300098 7.677391 3.252876 119 8 0 -0.608283 5.432687 0.054006 120 6 0 -1.149939 8.954372 -3.198363 121 6 0 -4.989986 5.790317 -2.230100 122 6 0 -10.310318 8.165862 -1.560277 123 6 0 -7.359717 11.132557 1.268365 124 8 0 -4.329457 6.387200 5.193169 125 6 0 -1.104002 4.438519 0.941464 126 6 0 -9.759322 7.919618 4.552272 127 6 0 -2.004368 4.978533 2.030898 128 6 0 -3.599183 5.909800 4.110952 129 6 0 -2.205922 6.346305 2.205992 130 6 0 -3.012127 6.814718 3.237410 131 6 0 -3.406358 4.542458 3.959545 132 6 0 -2.616225 4.083819 2.911066 133 6 0 -5.646862 6.728866 4.977739 134 6 0 -8.319626 7.487112 4.702653 135 6 0 -6.209060 7.627550 5.883111 136 6 0 -7.534931 8.009015 5.732707 137 6 0 -7.746671 6.572882 3.824611 138 6 0 -6.412575 6.199598 3.942436 139 6 0 -6.348080 -12.225893 -3.539220 140 6 0 -6.001682 -11.593242 -2.340991 141 6 0 -5.781705 -12.375629 -1.094412 142 6 0 -6.518480 -13.535913 -0.836918 143 7 0 -4.864663 -11.902345 -0.237117 144 6 0 -4.651393 -12.564805 0.905929 145 6 0 -5.340306 -13.735829 1.234911 146 6 0 -6.288000 -14.223849 0.346455 147 6 0 -6.552846 -11.444985 -4.668872 148 6 0 -6.406473 -10.068179 -4.572949 149 6 0 -6.046569 -9.515056 -3.340496 150 7 0 -5.850977 -10.264899 -2.248903 151 6 0 -3.642674 -11.987269 1.840467 152 6 0 -5.846772 -8.047729 -3.179321 153 6 0 -6.954531 -7.188546 -3.099392 154 6 0 -6.747143 -5.832062 -2.882898 155 6 0 -5.456110 -5.326761 -2.732823 156 6 0 -4.355790 -6.175503 -2.823868 157 6 0 -4.546451 -7.540081 -3.051258 158 6 0 -4.035560 -11.010358 2.764351 159 6 0 -3.084011 -10.435474 3.611407 160 6 0 -1.756951 -10.850237 3.545550 161 6 0 -1.370691 -11.826040 2.625594 162 6 0 -2.301852 -12.394818 1.765704 163 8 0 -0.747437 -10.362792 4.330508 164 8 0 -5.386770 -3.984482 -2.475753 165 6 0 -8.358415 -7.726190 -3.184521 166 6 0 -3.356726 -8.454388 -3.152973 167 6 0 -1.864494 -13.395754 0.731314 168 6 0 -5.472139 -10.572615 2.848501 169 8 0 -1.646499 -4.213857 2.744568 170 6 0 -4.108786 -3.380990 -2.306008 171 6 0 -1.031211 -9.285879 5.219429 172 6 0 -3.462154 -3.661021 -0.967142 173 6 0 -2.241918 -4.094419 1.500481 174 6 0 -4.087064 -4.438854 0.004785 175 6 0 -3.479846 -4.668913 1.233415 176 6 0 -1.603314 -3.308814 0.546926 177 6 0 -2.215044 -3.101742 -0.683747 178 6 0 -1.555418 -5.479578 3.294487 179 6 0 -1.239001 -7.959713 4.524069 180 6 0 -1.884413 -5.627582 4.637823 181 6 0 -1.732198 -6.870052 5.242498 182 6 0 -0.908697 -7.787760 3.181811 183 6 0 -1.075464 -6.558058 2.558020 184 1 0 -1.818209 9.819249 -3.125096 185 1 0 -0.184539 9.228357 -2.765369 186 1 0 -0.994978 8.757133 -4.265084 187 1 0 -11.119285 7.438039 -1.460647 188 1 0 -10.670044 9.004356 -2.167094 189 1 0 -9.489846 7.698699 -2.117588 190 1 0 10.467394 1.771340 -3.919508 191 1 0 11.492277 1.716051 -2.472041 192 1 0 12.224005 1.581806 -4.069290 193 1 0 12.651974 -4.279093 -1.930852 194 1 0 13.954871 -3.110506 -2.220459 195 1 0 12.903059 -2.916047 -0.821432 196 1 0 -3.313204 -8.930057 -4.140359 197 1 0 -2.423977 -7.907183 -2.994332 198 1 0 -3.417419 -9.259136 -2.413798 199 1 0 -8.584120 -8.114924 -4.184075 200 1 0 -8.500941 -8.553802 -2.480604 201 1 0 -9.088083 -6.946446 -2.952248 202 1 0 5.944931 -0.440546 -5.931152 203 1 0 7.763768 -2.400164 -2.577756 204 1 0 6.145664 -1.307361 -1.056036 205 1 0 4.286469 0.612899 -4.405266 206 1 0 10.761193 5.953308 2.512999 207 1 0 11.902280 4.961587 3.438602 208 1 0 11.791845 4.764209 1.692198 209 1 0 8.906297 -0.507434 2.848295 210 1 0 10.494258 -0.159221 2.137244 211 1 0 10.293619 -0.135981 3.888228 212 1 0 14.675379 -0.569134 -3.550294 213 1 0 16.476777 0.597371 -2.251664 214 1 0 15.940941 1.475590 0.015504 215 1 0 15.472761 0.893326 2.193305 216 1 0 14.765406 1.763552 4.416551 217 1 0 12.402661 2.548298 4.709800 218 1 0 6.610362 3.235310 0.541481 219 1 0 6.093744 2.039757 -1.564384 220 1 0 3.574677 0.985548 2.570153 221 1 0 3.023069 -0.175559 0.440748 222 1 0 -0.513453 -8.624523 2.616996 223 1 0 -0.825235 -6.430781 1.508678 224 1 0 -2.259484 -4.771607 5.189723 225 1 0 -2.001248 -6.987882 6.290552 226 1 0 -7.586227 -5.148561 -2.791098 227 1 0 -3.346762 -5.803543 -2.682761 228 1 0 7.345706 1.209440 2.972559 229 1 0 8.513241 5.334180 2.788192 230 1 0 9.389096 -0.181283 -4.581050 231 1 0 10.765942 -4.047414 -3.326505 232 1 0 4.568074 3.541519 3.268300 233 1 0 5.575449 2.194266 3.818956 234 1 0 8.354386 -1.447336 -6.019080 235 1 0 7.406806 -2.935283 -5.886377 236 1 0 -1.731585 7.053659 1.533808 237 1 0 -3.179680 7.878637 3.376577 238 1 0 -2.467200 3.013100 2.784970 239 1 0 -3.874769 3.854934 4.657102 240 1 0 -5.973270 5.507350 3.231415 241 1 0 -5.591559 8.030319 6.679616 242 1 0 -8.345006 6.159260 3.019874 243 1 0 -7.959822 8.733939 6.424570 244 1 0 -11.010793 7.199124 0.889545 245 1 0 -8.434964 9.682899 3.258076 246 1 0 -9.639676 12.036503 -1.176111 247 1 0 -8.680453 13.111660 -3.229448 248 1 0 -6.856968 11.935483 -4.453971 249 1 0 -6.379435 10.095463 -5.798908 250 1 0 -4.511852 8.840039 -6.868948 251 1 0 -2.939428 7.543616 -5.414819 252 1 0 -5.714987 6.594190 -2.077051 253 1 0 -5.102163 5.449007 -3.266703 254 1 0 -5.246636 4.959408 -1.567869 255 1 0 0.082158 7.372055 -1.378319 256 1 0 -3.217006 4.775994 -0.488706 257 1 0 -7.788962 12.118632 1.053559 258 1 0 -6.938819 11.159478 2.276794 259 1 0 -6.541121 10.977820 0.557100 260 1 0 -2.066000 -13.015839 -0.277260 261 1 0 -0.795254 -13.604757 0.814125 262 1 0 -2.409828 -14.341115 0.829993 263 1 0 -0.324238 -12.114398 2.582472 264 1 0 -3.392987 -9.648980 4.291147 265 1 0 -0.637354 -2.871723 0.778984 266 1 0 -1.711176 -2.491753 -1.431249 267 1 0 -3.968884 -5.281118 1.985720 268 1 0 -5.062539 -4.866692 -0.194854 269 1 0 -5.133336 -14.237681 2.175863 270 1 0 -6.852468 -15.122732 0.578406 271 1 0 -7.279808 -13.873873 -1.532862 272 1 0 -6.423712 -13.307366 -3.594145 273 1 0 -6.810013 -11.908385 -5.617335 274 1 0 -6.548006 -9.422257 -5.434677 275 1 0 -3.437707 -3.669015 -3.130455 276 1 0 -4.301496 -2.306333 -2.403994 277 1 0 -0.147367 -9.234884 5.866274 278 1 0 -1.892138 -9.530164 5.860821 279 1 0 -6.102198 -11.373108 3.255640 280 1 0 -5.579530 -9.695241 3.491502 281 1 0 -5.868474 -10.325816 1.858100 282 1 0 -1.607792 3.633735 0.384009 283 1 0 -0.202706 4.004486 1.390136 284 1 0 -9.871752 8.981312 4.822412 285 1 0 -10.409056 7.340573 5.218943 --------------------------------------------------------------------- SCF Done: -7466.003536456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 63 Item Value Threshold Converged? Energy change -0.000000 0.000001 YES Maximum Force 0.000020 0.000100 YES RMS Force 0.000004 0.000030 YES Maximum Displacement 0.007850 0.001000 NO RMS Displacement 0.000411 0.000600 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.811718 7.941282 0.458575 2 6 0 -6.782749 7.072000 0.427841 3 6 0 -7.598590 6.128907 0.382097 4 6 0 -8.317836 5.039788 0.348628 5 6 0 -8.875983 3.922061 0.331012 6 6 0 -9.303386 2.687974 0.319426 7 6 0 -9.561587 1.465735 0.315712 8 6 0 -9.663253 0.163603 0.319671 9 6 0 -9.600037 -1.083935 0.330098 10 6 0 -9.366493 -2.368827 0.347887 11 6 0 -8.985318 -3.558168 0.367771 12 6 0 -8.427789 -4.738993 0.390664 13 6 0 -7.744790 -5.784614 0.402314 14 6 0 -6.880626 -6.764231 0.399654 15 6 0 -5.917322 -7.558186 0.372088 16 6 0 -4.811914 -8.250156 0.336306 17 6 0 -3.690251 -8.793390 0.297373 18 6 0 -2.463994 -9.230419 0.218996 19 6 0 -1.250668 -9.509465 0.132532 20 6 0 0.048674 -9.622106 0.062685 21 6 0 1.295488 -9.562475 0.011182 22 6 0 2.578338 -9.321939 -0.041069 23 6 0 3.763299 -8.929713 -0.088717 24 6 0 4.934287 -8.353092 -0.138159 25 6 0 5.968688 -7.654395 -0.182673 26 6 0 6.941123 -6.783410 -0.226745 27 6 0 7.748607 -5.831183 -0.264579 28 6 0 8.452591 -4.731433 -0.301195 29 6 0 8.976209 -3.597672 -0.333618 30 6 0 9.359088 -2.349630 -0.378556 31 6 0 9.552766 -1.118235 -0.441617 32 6 0 9.607813 0.183483 -0.499807 33 6 0 9.534593 1.427785 -0.523419 34 6 0 9.330159 2.715944 -0.542507 35 6 0 8.986598 3.916180 -0.544787 36 6 0 8.441883 5.102705 -0.503084 37 6 0 7.765081 6.150382 -0.436254 38 6 0 6.917022 7.139479 -0.346297 39 6 0 5.989678 7.970934 -0.251951 40 6 0 4.914900 8.705146 -0.146226 41 6 0 3.804130 9.266916 -0.041472 42 6 0 2.577007 9.699770 0.069530 43 6 0 1.358680 9.955911 0.175008 44 6 0 0.060344 10.053117 0.275800 45 6 0 -1.183351 9.961535 0.346841 46 6 0 -2.459003 9.688139 0.397870 47 6 0 -3.628562 9.251729 0.426764 48 6 0 -4.784879 8.648774 0.452095 49 6 0 15.193119 0.937458 -0.556724 50 6 0 13.903698 0.749450 -0.049313 51 6 0 13.532596 1.248805 1.302549 52 6 0 14.465721 1.271303 2.343821 53 7 0 12.267826 1.663269 1.463348 54 6 0 11.884652 2.116796 2.663070 55 6 0 12.758234 2.179855 3.752777 56 6 0 14.066106 1.746664 3.585529 57 6 0 15.486977 0.458112 -1.825969 58 6 0 14.492885 -0.185636 -2.549447 59 6 0 13.226787 -0.325169 -1.973768 60 7 0 12.941378 0.128730 -0.747658 61 6 0 10.462347 2.543715 2.790430 62 6 0 12.116276 -0.983732 -2.720310 63 6 0 11.974066 -2.379525 -2.680716 64 6 0 10.912355 -2.972750 -3.351892 65 6 0 9.987377 -2.192975 -4.047334 66 6 0 10.122561 -0.807950 -4.080588 67 6 0 11.194123 -0.197558 -3.422998 68 6 0 9.454866 1.574270 2.886597 69 6 0 8.116140 1.969525 2.940796 70 6 0 7.790711 3.322800 2.908505 71 6 0 8.797222 4.285427 2.829427 72 6 0 10.132359 3.908533 2.763226 73 8 0 6.516235 3.819941 2.928042 74 8 0 8.978939 -2.893904 -4.650900 75 6 0 12.922933 -3.222120 -1.872535 76 6 0 11.347476 1.297804 -3.473989 77 6 0 11.200341 4.956216 2.596706 78 6 0 9.801640 0.111590 2.938761 79 8 0 4.135497 0.251119 -1.853820 80 6 0 7.937139 -2.174536 -5.303312 81 6 0 5.423397 2.909842 2.996690 82 6 0 6.973886 -1.496420 -4.355388 83 6 0 5.124229 -0.293558 -2.653160 84 6 0 7.015130 -1.734120 -2.983497 85 6 0 6.104527 -1.128668 -2.126761 86 6 0 5.061432 -0.047238 -4.020743 87 6 0 5.992309 -0.644226 -4.862957 88 6 0 4.525500 0.864524 -0.676124 89 6 0 5.136629 2.186560 1.699581 90 6 0 3.811523 0.565813 0.479364 91 6 0 4.126584 1.224088 1.662391 92 6 0 5.833679 2.476118 0.529021 93 6 0 5.543055 1.812506 -0.656568 94 6 0 -5.665864 9.551833 -5.193458 95 6 0 -5.790845 9.508347 -3.801368 96 6 0 -6.878914 10.246162 -3.104652 97 6 0 -7.319008 11.485397 -3.578854 98 7 0 -7.391310 9.672874 -2.004817 99 6 0 -8.355311 10.317279 -1.336478 100 6 0 -8.854756 11.556889 -1.747769 101 6 0 -8.324964 12.145634 -2.887017 102 6 0 -4.630146 8.844271 -5.788986 103 6 0 -3.756124 8.123961 -4.987179 104 6 0 -3.951547 8.129921 -3.602336 105 7 0 -4.951078 8.810419 -3.026289 106 6 0 -8.881433 9.658856 -0.106510 107 6 0 -3.064576 7.362318 -2.686786 108 6 0 -1.731251 7.760317 -2.488223 109 6 0 -0.945276 7.069544 -1.573753 110 6 0 -1.471044 6.001820 -0.849797 111 6 0 -2.786610 5.594718 -1.056660 112 6 0 -3.586730 6.267265 -1.981941 113 6 0 -8.395768 10.048064 1.148764 114 6 0 -8.854681 9.403205 2.300421 115 6 0 -9.797995 8.385028 2.196795 116 6 0 -10.286261 8.007181 0.944761 117 6 0 -9.830587 8.629990 -0.210688 118 8 0 -10.300045 7.677750 3.254746 119 8 0 -0.609595 5.433179 0.050653 120 6 0 -1.153141 8.955692 -3.200480 121 6 0 -4.992353 5.790886 -2.231394 122 6 0 -10.312348 8.167856 -1.558234 123 6 0 -7.360109 11.133218 1.270118 124 8 0 -4.328814 6.385226 5.191678 125 6 0 -1.104797 4.438616 0.937950 126 6 0 -9.758563 7.919366 4.553939 127 6 0 -2.004835 4.978058 2.027936 128 6 0 -3.599007 5.908375 4.108920 129 6 0 -2.206538 6.345735 2.203578 130 6 0 -3.012424 6.813680 3.235453 131 6 0 -3.406042 4.541112 3.956947 132 6 0 -2.616240 4.082959 2.908009 133 6 0 -5.646198 6.727404 4.976956 134 6 0 -8.318896 7.486471 4.703431 135 6 0 -6.207751 7.625842 5.882962 136 6 0 -7.533584 8.007732 5.733340 137 6 0 -7.746570 6.572508 3.824702 138 6 0 -6.412521 6.198831 3.941744 139 6 0 -6.346751 -12.224246 -3.539723 140 6 0 -6.000615 -11.591788 -2.341340 141 6 0 -5.780970 -12.374379 -1.094810 142 6 0 -6.517922 -13.534604 -0.837626 143 7 0 -4.864007 -11.901345 -0.237300 144 6 0 -4.650954 -12.564034 0.905638 145 6 0 -5.339963 -13.735106 1.234261 146 6 0 -6.287630 -14.222842 0.345623 147 6 0 -6.551141 -11.443178 -4.669353 148 6 0 -6.404608 -10.066409 -4.573204 149 6 0 -6.044971 -9.513477 -3.340578 150 7 0 -5.849788 -10.263472 -2.249039 151 6 0 -3.642415 -11.986625 1.840449 152 6 0 -5.845031 -8.046184 -3.179214 153 6 0 -6.952714 -7.186902 -3.099432 154 6 0 -6.745234 -5.830444 -2.882822 155 6 0 -5.454192 -5.325280 -2.732479 156 6 0 -4.353935 -6.174129 -2.823334 157 6 0 -4.544678 -7.538665 -3.050846 158 6 0 -4.035485 -11.009767 2.764303 159 6 0 -3.084100 -10.434904 3.611552 160 6 0 -1.757035 -10.849704 3.545992 161 6 0 -1.370600 -11.825508 2.626114 162 6 0 -2.301587 -12.394220 1.765998 163 8 0 -0.747675 -10.362296 4.331188 164 8 0 -5.384764 -3.983000 -2.475384 165 6 0 -8.356643 -7.724381 -3.184814 166 6 0 -3.355047 -8.453131 -3.152401 167 6 0 -1.864047 -13.395167 0.731682 168 6 0 -5.472084 -10.572027 2.848228 169 8 0 -1.645735 -4.213116 2.745869 170 6 0 -4.106790 -3.379658 -2.305222 171 6 0 -1.031711 -9.285550 5.220213 172 6 0 -3.460579 -3.659697 -0.966158 173 6 0 -2.240890 -4.093484 1.501677 174 6 0 -4.085665 -4.437794 0.005468 175 6 0 -3.478710 -4.668032 1.234190 176 6 0 -1.602124 -3.307641 0.548434 177 6 0 -2.213605 -3.100388 -0.682343 178 6 0 -1.554948 -5.478909 3.295676 179 6 0 -1.239183 -7.959247 4.524972 180 6 0 -1.884445 -5.627076 4.638879 181 6 0 -1.732558 -6.869665 5.243397 182 6 0 -0.908390 -7.787132 3.182861 183 6 0 -1.074839 -6.557317 2.559218 184 1 0 -1.821283 9.820596 -3.126273 185 1 0 -0.187401 9.229379 -2.768057 186 1 0 -0.998992 8.759083 -4.267433 187 1 0 -11.121334 7.440068 -1.458460 188 1 0 -10.672345 9.006564 -2.164593 189 1 0 -9.492190 7.700821 -2.116107 190 1 0 10.467860 1.769361 -3.919657 191 1 0 11.492902 1.714910 -2.472280 192 1 0 12.224504 1.580317 -4.069586 193 1 0 12.653852 -4.279654 -1.928468 194 1 0 13.956667 -3.111190 -2.218970 195 1 0 12.904995 -2.915937 -0.819939 196 1 0 -3.311486 -8.928782 -4.139794 197 1 0 -2.422262 -7.906026 -2.993649 198 1 0 -3.416018 -9.257895 -2.413269 199 1 0 -8.582168 -8.113192 -4.184380 200 1 0 -8.499433 -8.551944 -2.480885 201 1 0 -9.086275 -6.944548 -2.952742 202 1 0 5.947795 -0.443307 -5.931782 203 1 0 7.764625 -2.403957 -2.577908 204 1 0 6.145831 -1.311289 -1.056772 205 1 0 4.288700 0.610066 -4.406493 206 1 0 10.759112 5.952425 2.513133 207 1 0 11.899900 4.961497 3.439945 208 1 0 11.790888 4.763566 1.693475 209 1 0 8.906394 -0.508926 2.847650 210 1 0 10.494195 -0.160093 2.136549 211 1 0 10.293711 -0.137220 3.887544 212 1 0 14.676365 -0.568707 -3.549279 213 1 0 16.477013 0.599034 -2.250692 214 1 0 15.940527 1.476954 0.016503 215 1 0 15.472453 0.893800 2.194477 216 1 0 14.764528 1.764093 4.417586 217 1 0 12.401489 2.548247 4.710347 218 1 0 6.610193 3.232155 0.540513 219 1 0 6.094398 2.036233 -1.565273 220 1 0 3.573588 0.982794 2.568341 221 1 0 3.022801 -0.178632 0.438948 222 1 0 -0.513041 -8.623854 2.618060 223 1 0 -0.824245 -6.429795 1.509991 224 1 0 -2.259741 -4.771173 5.190736 225 1 0 -2.001906 -6.987622 6.291361 226 1 0 -7.584271 -5.146865 -2.791178 227 1 0 -3.344881 -5.802308 -2.682028 228 1 0 7.345259 1.207293 2.971307 229 1 0 8.511300 5.332494 2.788063 230 1 0 9.390551 -0.183797 -4.581113 231 1 0 10.768418 -4.049114 -3.325145 232 1 0 4.566722 3.538261 3.267030 233 1 0 5.574582 2.191388 3.817656 234 1 0 8.356696 -1.450618 -6.019156 235 1 0 7.409486 -2.938761 -5.886175 236 1 0 -1.732609 7.053393 1.531437 237 1 0 -3.180034 7.877533 3.375075 238 1 0 -2.467153 3.012301 2.781455 239 1 0 -3.874044 3.853278 4.654471 240 1 0 -5.973680 5.506790 3.230231 241 1 0 -5.589777 8.028141 6.679341 242 1 0 -8.345354 6.159367 3.020053 243 1 0 -7.957967 8.732427 6.425754 244 1 0 -11.011798 7.200323 0.891558 245 1 0 -8.434677 9.683045 3.259777 246 1 0 -9.640890 12.038309 -1.173231 247 1 0 -8.682489 13.113669 -3.226896 248 1 0 -6.860001 11.937316 -4.452614 249 1 0 -6.383492 10.097624 -5.798124 250 1 0 -4.516718 8.842220 -6.869527 251 1 0 -2.943712 7.545159 -5.416572 252 1 0 -5.717437 6.594590 -2.077859 253 1 0 -5.104849 5.449858 -3.268057 254 1 0 -5.248550 4.959728 -1.569305 255 1 0 0.079984 7.373003 -1.381529 256 1 0 -3.218453 4.776324 -0.491063 257 1 0 -7.789413 12.119443 1.056110 258 1 0 -6.938570 11.159531 2.278294 259 1 0 -6.541967 10.978833 0.558257 260 1 0 -2.065676 -13.015416 -0.276925 261 1 0 -0.794764 -13.603941 0.814509 262 1 0 -2.409184 -14.340632 0.830483 263 1 0 -0.324148 -12.113902 2.583219 264 1 0 -3.393209 -9.648416 4.291239 265 1 0 -0.636302 -2.870445 0.780847 266 1 0 -1.709476 -2.490371 -1.429650 267 1 0 -3.967926 -5.280383 1.986259 268 1 0 -5.060985 -4.865818 -0.194522 269 1 0 -5.133135 -14.237201 2.175116 270 1 0 -6.852182 -15.121732 0.577333 271 1 0 -7.279247 -13.872260 -1.533724 272 1 0 -6.422481 -13.305706 -3.594801 273 1 0 -6.808090 -11.906417 -5.617952 274 1 0 -6.545834 -9.420374 -5.434900 275 1 0 -3.435465 -3.667768 -3.129447 276 1 0 -4.299323 -2.304978 -2.403316 277 1 0 -0.148078 -9.234662 5.867354 278 1 0 -1.892883 -9.529863 5.861256 279 1 0 -6.102255 -11.372546 3.255136 280 1 0 -5.579576 -9.694733 3.491321 281 1 0 -5.868204 -10.325080 1.857777 282 1 0 -1.608653 3.633936 0.380405 283 1 0 -0.203263 4.004620 1.386142 284 1 0 -9.870584 8.980979 4.824585 285 1 0 -10.408122 7.340257 5.220729 --------------------------------------------------------------------- SCF Done: -7466.003536641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 64 Item Value Threshold Converged? Energy change -0.000000 0.000001 YES Maximum Force 0.000018 0.000100 YES RMS Force 0.000004 0.000030 YES Maximum Displacement 0.009967 0.001000 NO RMS Displacement 0.000497 0.000600 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.813014 7.942009 0.458805 2 6 0 -6.784289 7.073005 0.428271 3 6 0 -7.600276 6.130032 0.382659 4 6 0 -8.319546 5.040935 0.349203 5 6 0 -8.877542 3.923135 0.331528 6 6 0 -9.304671 2.688956 0.319954 7 6 0 -9.562498 1.466645 0.316306 8 6 0 -9.663819 0.164487 0.320366 9 6 0 -9.600315 -1.083028 0.330752 10 6 0 -9.366482 -2.367872 0.348335 11 6 0 -8.985080 -3.557136 0.367994 12 6 0 -8.427312 -4.737856 0.390665 13 6 0 -7.744079 -5.783320 0.402150 14 6 0 -6.879687 -6.762733 0.399408 15 6 0 -5.916313 -7.556603 0.371938 16 6 0 -4.810887 -8.248539 0.336249 17 6 0 -3.689189 -8.791710 0.297494 18 6 0 -2.462966 -9.228841 0.219209 19 6 0 -1.249671 -9.508038 0.132846 20 6 0 0.049633 -9.621086 0.063010 21 6 0 1.296466 -9.561813 0.011505 22 6 0 2.579380 -9.321628 -0.040710 23 6 0 3.764454 -8.929747 -0.088385 24 6 0 4.935579 -8.353410 -0.137895 25 6 0 5.970145 -7.654965 -0.182478 26 6 0 6.942759 -6.784181 -0.226639 27 6 0 7.750350 -5.832052 -0.264580 28 6 0 8.454413 -4.732351 -0.301294 29 6 0 8.977898 -3.598538 -0.333943 30 6 0 9.360592 -2.350452 -0.379156 31 6 0 9.554039 -1.119033 -0.442343 32 6 0 9.608831 0.182693 -0.500569 33 6 0 9.535320 1.426983 -0.524006 34 6 0 9.330538 2.715094 -0.542993 35 6 0 8.986639 3.915234 -0.545128 36 6 0 8.441654 5.101633 -0.503303 37 6 0 7.764726 6.149224 -0.436455 38 6 0 6.916529 7.138210 -0.346481 39 6 0 5.989067 7.969529 -0.252175 40 6 0 4.914214 8.703660 -0.146582 41 6 0 3.803383 9.265320 -0.041962 42 6 0 2.576241 9.698152 0.068958 43 6 0 1.357965 9.954503 0.174434 44 6 0 0.059654 10.052019 0.275290 45 6 0 -1.184066 9.960828 0.346358 46 6 0 -2.459801 9.687855 0.397497 47 6 0 -3.629487 9.251803 0.426629 48 6 0 -4.785994 8.649235 0.452118 49 6 0 15.193653 0.938362 -0.555658 50 6 0 13.904291 0.749467 -0.048431 51 6 0 13.532688 1.248668 1.303378 52 6 0 14.465534 1.271503 2.344885 53 7 0 12.267752 1.662695 1.463823 54 6 0 11.884067 2.116031 2.663456 55 6 0 12.757338 2.179443 3.753383 56 6 0 14.065442 1.746753 3.586475 57 6 0 15.488029 0.459176 -1.824845 58 6 0 14.494458 -0.185258 -2.548442 59 6 0 13.228358 -0.325572 -1.972968 60 7 0 12.942486 0.128109 -0.746884 61 6 0 10.461535 2.542292 2.790478 62 6 0 12.118360 -0.984808 -2.719689 63 6 0 11.976763 -2.380666 -2.679770 64 6 0 10.915551 -2.974545 -3.351153 65 6 0 9.990473 -2.195376 -4.047136 66 6 0 10.125064 -0.810307 -4.080737 67 6 0 11.196140 -0.199253 -3.422962 68 6 0 9.454477 1.572355 2.885953 69 6 0 8.115525 1.966960 2.939657 70 6 0 7.789468 3.320080 2.907536 71 6 0 8.795552 4.283202 2.829100 72 6 0 10.130893 3.906960 2.763372 73 8 0 6.514724 3.816606 2.926480 74 8 0 8.982599 -2.896922 -4.650950 75 6 0 12.925751 -3.222589 -1.871056 76 6 0 11.348884 1.296168 -3.474377 77 6 0 11.198449 4.955168 2.597461 78 6 0 9.801873 0.109814 2.937729 79 8 0 4.137106 0.247022 -1.856405 80 6 0 7.940765 -2.178146 -5.303978 81 6 0 5.422310 2.905974 2.994737 82 6 0 6.976928 -1.500126 -4.356573 83 6 0 5.126321 -0.297469 -2.655270 84 6 0 7.017241 -1.738209 -2.984716 85 6 0 6.106154 -1.132859 -2.128438 86 6 0 5.064503 -0.050714 -4.022814 87 6 0 5.995870 -0.647611 -4.864570 88 6 0 4.526400 0.860560 -0.678550 89 6 0 5.136157 2.182783 1.697430 90 6 0 3.811784 0.561897 0.476560 91 6 0 4.126167 1.220278 1.659709 92 6 0 5.833850 2.472291 0.527241 93 6 0 5.543905 1.808582 -0.658468 94 6 0 -5.668502 9.552702 -5.192858 95 6 0 -5.793180 9.508977 -3.800740 96 6 0 -6.880911 10.247001 -3.103674 97 6 0 -7.320711 11.486407 -3.577641 98 7 0 -7.393286 9.673747 -2.003804 99 6 0 -8.356986 10.318346 -1.335264 100 6 0 -8.856204 11.558133 -1.746351 101 6 0 -8.326401 12.146868 -2.885589 102 6 0 -4.633120 8.844990 -5.788778 103 6 0 -3.759107 8.124271 -4.987307 104 6 0 -3.954218 8.130000 -3.602430 105 7 0 -4.953439 8.810646 -3.026024 106 6 0 -8.883074 9.659933 -0.105261 107 6 0 -3.067209 7.361985 -2.687250 108 6 0 -1.733759 7.759642 -2.488899 109 6 0 -0.947753 7.068556 -1.574679 110 6 0 -1.473592 6.000838 -0.850787 111 6 0 -2.789306 5.594081 -1.057433 112 6 0 -3.589466 6.266954 -1.982444 113 6 0 -8.397343 10.049078 1.149992 114 6 0 -8.856243 9.404165 2.301638 115 6 0 -9.799574 8.386023 2.198015 116 6 0 -10.287921 8.008254 0.945985 117 6 0 -9.832308 8.631135 -0.209451 118 8 0 -10.301554 7.678691 3.255975 119 8 0 -0.612060 5.431808 0.049337 120 6 0 -1.155506 8.955011 -3.201024 121 6 0 -4.995241 5.790906 -2.231681 122 6 0 -10.314265 8.169178 -1.556980 123 6 0 -7.361644 11.134179 1.271371 124 8 0 -4.329633 6.386696 5.190889 125 6 0 -1.107458 4.437590 0.936912 126 6 0 -9.759827 7.920103 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-0.794062 -13.602614 0.814601 262 1 0 -2.408344 -14.339597 0.830789 263 1 0 -0.323640 -12.112834 2.583515 264 1 0 -3.392834 -9.647255 4.291222 265 1 0 -0.635100 -2.868576 0.782162 266 1 0 -1.708097 -2.488072 -1.428313 267 1 0 -3.966446 -5.279416 1.986552 268 1 0 -5.059291 -4.864578 -0.194226 269 1 0 -5.132680 -14.236081 2.174658 270 1 0 -6.851838 -15.120105 0.576717 271 1 0 -7.278723 -13.870194 -1.534127 272 1 0 -6.421649 -13.303672 -3.595115 273 1 0 -6.807014 -11.904157 -5.618165 274 1 0 -6.544414 -9.418160 -5.434873 275 1 0 -3.433520 -3.666116 -3.128782 276 1 0 -4.297289 -2.303265 -2.402677 277 1 0 -0.147908 -9.233893 5.867937 278 1 0 -1.892771 -9.528938 5.861459 279 1 0 -6.101830 -11.371284 3.254830 280 1 0 -5.579095 -9.693523 3.491115 281 1 0 -5.867503 -10.323798 1.857509 282 1 0 -1.611694 3.632966 0.379635 283 1 0 -0.205976 4.003400 1.385048 284 1 0 -9.871835 8.981663 4.825974 285 1 0 -10.409265 7.340868 5.221907 --------------------------------------------------------------------- SCF Done: -7466.003536815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 65 Item Value Threshold Converged? Energy change -0.000000 0.000001 YES Maximum Force 0.000020 0.000100 YES RMS Force 0.000004 0.000030 YES Maximum Displacement 0.007403 0.001000 NO RMS Displacement 0.000376 0.000600 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.813704 7.942783 0.458610 2 6 0 -6.785093 7.073901 0.428246 3 6 0 -7.601123 6.130955 0.382768 4 6 0 -8.320334 5.041821 0.349372 5 6 0 -8.878193 3.923949 0.331715 6 6 0 -9.305120 2.689702 0.320245 7 6 0 -9.562725 1.467344 0.316730 8 6 0 -9.663859 0.165173 0.320928 9 6 0 -9.600209 -1.082335 0.331282 10 6 0 -9.366246 -2.367157 0.348661 11 6 0 -8.984728 -3.556390 0.368120 12 6 0 -8.426824 -4.737047 0.390624 13 6 0 -7.743427 -5.782413 0.401993 14 6 0 -6.878869 -6.761677 0.399206 15 6 0 -5.915437 -7.555489 0.371860 16 6 0 -4.810028 -8.247453 0.336289 17 6 0 -3.688311 -8.790610 0.297695 18 6 0 -2.462134 -9.227878 0.219512 19 6 0 -1.248867 -9.507247 0.133237 20 6 0 0.050397 -9.620655 0.063374 21 6 0 1.297242 -9.561646 0.011803 22 6 0 2.580192 -9.321689 -0.040490 23 6 0 3.765337 -8.930036 -0.088281 24 6 0 4.936540 -8.353869 -0.137897 25 6 0 5.971196 -7.655564 -0.182556 26 6 0 6.943932 -6.784918 -0.226793 27 6 0 7.751569 -5.832832 -0.264820 28 6 0 8.455661 -4.733151 -0.301574 29 6 0 8.979012 -3.599278 -0.334319 30 6 0 9.361487 -2.351133 -0.379651 31 6 0 9.554709 -1.119677 -0.442819 32 6 0 9.609272 0.182057 -0.500952 33 6 0 9.535517 1.426342 -0.524160 34 6 0 9.330483 2.714413 -0.542968 35 6 0 8.986350 3.914489 -0.544893 36 6 0 8.441239 5.100822 -0.502965 37 6 0 7.764316 6.148416 -0.436131 38 6 0 6.916126 7.137414 -0.346190 39 6 0 5.988660 7.968737 -0.251969 40 6 0 4.913812 8.702911 -0.146571 41 6 0 3.802972 9.264583 -0.042173 42 6 0 2.575822 9.697452 0.068548 43 6 0 1.357577 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4.281318 2.829416 72 6 0 10.129366 3.905603 2.763975 73 8 0 6.513182 3.813794 2.925835 74 8 0 8.985242 -2.898948 -4.650951 75 6 0 12.927786 -3.222790 -1.869982 76 6 0 11.349688 1.295169 -3.474307 77 6 0 11.196546 4.954255 2.598525 78 6 0 9.801753 0.108289 2.937158 79 8 0 4.138139 0.243993 -1.858167 80 6 0 7.943363 -2.180580 -5.304391 81 6 0 5.421116 2.902697 2.993706 82 6 0 6.979151 -1.502605 -4.357335 83 6 0 5.127713 -0.300320 -2.656710 84 6 0 7.018618 -1.741209 -2.985538 85 6 0 6.107104 -1.136055 -2.129591 86 6 0 5.066719 -0.053064 -4.024192 87 6 0 5.998511 -0.649793 -4.865619 88 6 0 4.526907 0.857486 -0.680122 89 6 0 5.135540 2.179647 1.696187 90 6 0 3.811699 0.558848 0.474630 91 6 0 4.125523 1.217192 1.657942 92 6 0 5.833802 2.469163 0.526357 93 6 0 5.544435 1.805479 -0.659522 94 6 0 -5.671508 9.553927 -5.192746 95 6 0 -5.795592 9.510027 -3.800560 96 6 0 -6.882929 10.248113 -3.102940 97 6 0 -7.322557 11.487739 -3.576475 98 7 0 -7.395078 9.674742 -2.003026 99 6 0 -8.358333 10.319471 -1.334003 100 6 0 -8.857402 11.559475 -1.744646 101 6 0 -8.327860 12.148307 -2.883951 102 6 0 -4.636504 8.846113 -5.789166 103 6 0 -3.762257 8.125130 -4.988175 104 6 0 -3.956772 8.130727 -3.603226 105 7 0 -4.955648 8.811456 -3.026311 106 6 0 -8.884095 9.660970 -0.103910 107 6 0 -3.069469 7.362537 -2.688479 108 6 0 -1.736027 7.760283 -2.490341 109 6 0 -0.949776 7.069091 -1.576403 110 6 0 -1.475369 6.001163 -0.852636 111 6 0 -2.791095 5.594341 -1.059070 112 6 0 -3.591500 6.267352 -1.983778 113 6 0 -8.398053 10.049976 1.151252 114 6 0 -8.856646 9.404896 2.302942 115 6 0 -9.800032 8.386810 2.199430 116 6 0 -10.288734 8.009203 0.947489 117 6 0 -9.833415 8.632224 -0.207984 118 8 0 -10.301788 7.679396 3.257441 119 8 0 -0.613617 5.432008 0.047180 120 6 0 -1.158068 8.955823 -3.202372 121 6 0 -4.997306 5.791290 -2.232740 122 6 0 -10.315858 8.170542 -1.555424 123 6 0 -7.362363 11.135090 1.272498 124 8 0 -4.329622 6.385449 5.190078 125 6 0 -1.108716 4.437515 0.934634 126 6 0 -9.759588 7.920491 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-7.183642 -3.099444 154 6 0 -6.742315 -5.827216 -2.882722 155 6 0 -5.451191 -5.322314 -2.732225 156 6 0 -4.351097 -6.171390 -2.822874 157 6 0 -4.542093 -7.535895 -3.050300 158 6 0 -4.034566 -11.007717 2.764526 159 6 0 -3.083280 -10.432836 3.611902 160 6 0 -1.756249 -10.847758 3.546603 161 6 0 -1.369726 -11.823620 2.626847 162 6 0 -2.300568 -12.392325 1.766582 163 8 0 -0.746988 -10.360376 4.331952 164 8 0 -5.381474 -3.980029 -2.475259 165 6 0 -8.354081 -7.720676 -3.185227 166 6 0 -3.352638 -8.450676 -3.151664 167 6 0 -1.862950 -13.393338 0.732376 168 6 0 -5.471127 -10.569782 2.848057 169 8 0 -1.643623 -4.210956 2.746926 170 6 0 -4.103441 -3.376976 -2.304674 171 6 0 -1.031137 -9.283683 5.221013 172 6 0 -3.457631 -3.657126 -0.965441 173 6 0 -2.238541 -4.091123 1.502656 174 6 0 -4.082902 -4.435367 0.005917 175 6 0 -3.476240 -4.665696 1.234792 176 6 0 -1.599594 -3.305076 0.549676 177 6 0 -2.210791 -3.097716 -0.681219 178 6 0 -1.553255 -5.476774 3.296733 179 6 0 -1.238231 -7.957283 4.525838 180 6 0 -1.883123 -5.624993 4.639812 181 6 0 -1.731560 -6.867701 5.244245 182 6 0 -0.907060 -7.785106 3.183817 183 6 0 -1.073094 -6.555203 2.560291 184 1 0 -1.825849 9.820933 -3.127197 185 1 0 -0.191903 9.229003 -2.770568 186 1 0 -1.004770 8.759861 -4.269571 187 1 0 -11.124802 7.442725 -1.455477 188 1 0 -10.676252 9.009425 -2.161315 189 1 0 -9.496060 7.703701 -2.113982 190 1 0 10.469715 1.765829 -3.920222 191 1 0 11.494748 1.712802 -2.472774 192 1 0 12.226476 1.577991 -4.070107 193 1 0 12.659214 -4.280508 -1.924992 194 1 0 13.961569 -3.111782 -2.216263 195 1 0 12.909516 -2.915762 -0.817638 196 1 0 -3.309355 -8.926410 -4.139025 197 1 0 -2.419744 -7.903742 -2.993030 198 1 0 -3.413962 -9.255273 -2.412392 199 1 0 -8.579609 -8.109115 -4.184943 200 1 0 -8.497292 -8.548463 -2.481639 201 1 0 -9.083572 -6.940753 -2.953022 202 1 0 5.955438 -0.448050 -5.934346 203 1 0 7.767448 -2.411565 -2.579564 204 1 0 6.146909 -1.319346 -1.059660 205 1 0 4.294639 0.604704 -4.410453 206 1 0 10.754638 5.950149 2.514776 207 1 0 11.895422 4.959924 3.442334 208 1 0 11.787964 4.762303 1.695715 209 1 0 8.906977 -0.512830 2.845597 210 1 0 10.494516 -0.162325 2.134757 211 1 0 10.294087 -0.140762 3.885738 212 1 0 14.679765 -0.567813 -3.547125 213 1 0 16.478689 0.601886 -2.247995 214 1 0 15.940392 1.479483 0.019002 215 1 0 15.472124 0.894931 2.197039 216 1 0 14.762566 1.764565 4.419901 217 1 0 12.398743 2.546948 4.711622 218 1 0 6.610323 3.225181 0.538433 219 1 0 6.096726 2.029210 -1.567650 220 1 0 3.571509 0.975918 2.563276 221 1 0 3.023018 -0.185595 0.433312 222 1 0 -0.511682 -8.621830 2.619037 223 1 0 -0.822203 -6.427461 1.511163 224 1 0 -2.258294 -4.769087 5.191745 225 1 0 -2.001288 -6.985659 6.292110 226 1 0 -7.581209 -5.143435 -2.791310 227 1 0 -3.341961 -5.799829 -2.681464 228 1 0 7.344464 1.201859 2.968784 229 1 0 8.507128 5.328169 2.788271 230 1 0 9.394568 -0.188475 -4.581887 231 1 0 10.774924 -4.052179 -3.323585 232 1 0 4.563782 3.530228 3.264017 233 1 0 5.572615 2.184045 3.814441 234 1 0 8.362863 -1.456821 -6.020414 235 1 0 7.416540 -2.945489 -5.887115 236 1 0 -1.733732 7.052485 1.529470 237 1 0 -3.179834 7.877305 3.373869 238 1 0 -2.472384 3.011566 2.777680 239 1 0 -3.877912 3.853175 4.651446 240 1 0 -5.975972 5.507962 3.229281 241 1 0 -5.589421 8.027609 6.679337 242 1 0 -8.347661 6.160983 3.021030 243 1 0 -7.957612 8.732385 6.427715 244 1 0 -11.014338 7.202406 0.894319 245 1 0 -8.436303 9.684620 3.262185 246 1 0 -9.643006 12.041163 -1.169614 247 1 0 -8.685018 13.116628 -3.223397 248 1 0 -6.863679 11.939717 -4.450272 249 1 0 -6.389318 10.100189 -5.796767 250 1 0 -4.523767 8.844384 -6.869783 251 1 0 -2.950339 7.546185 -5.418311 252 1 0 -5.722285 6.594941 -2.078453 253 1 0 -5.110247 5.450870 -3.269563 254 1 0 -5.253252 4.959709 -1.571091 255 1 0 0.075614 7.372361 -1.384585 256 1 0 -3.222820 4.775833 -0.493552 257 1 0 -7.791659 12.121311 1.058459 258 1 0 -6.940738 11.161433 2.280637 259 1 0 -6.544241 10.980757 0.560595 260 1 0 -2.064722 -13.013913 -0.276316 261 1 0 -0.793602 -13.601825 0.815179 262 1 0 -2.407824 -14.338926 0.831482 263 1 0 -0.323277 -12.112053 2.584045 264 1 0 -3.392537 -9.646278 4.291438 265 1 0 -0.633855 -2.867886 0.782440 266 1 0 -1.706478 -2.487473 -1.428219 267 1 0 -3.965624 -5.278188 1.986634 268 1 0 -5.058148 -4.863437 -0.194319 269 1 0 -5.132606 -14.235104 2.174941 270 1 0 -6.851713 -15.118896 0.576769 271 1 0 -7.278263 -13.868904 -1.534018 272 1 0 -6.421190 -13.302507 -3.594913 273 1 0 -6.806466 -11.902949 -5.617921 274 1 0 -6.543548 -9.416945 -5.434623 275 1 0 -3.431952 -3.665247 -3.128716 276 1 0 -4.295684 -2.302252 -2.402825 277 1 0 -0.147610 -9.232968 5.868314 278 1 0 -1.892507 -9.527948 5.861796 279 1 0 -6.101524 -11.370138 3.254931 280 1 0 -5.578708 -9.692399 3.491021 281 1 0 -5.866911 -10.322871 1.857464 282 1 0 -1.613086 3.633034 0.377276 283 1 0 -0.207084 4.003264 1.382372 284 1 0 -9.871347 8.982018 4.827526 285 1 0 -10.408901 7.341225 5.223332 --------------------------------------------------------------------- SCF Done: -7466.003536989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 66 Item Value Threshold Converged? Energy change -0.000000 0.000001 YES Maximum Force 0.000018 0.000100 YES RMS Force 0.000003 0.000030 YES Maximum Displacement 0.007384 0.001000 NO RMS Displacement 0.000375 0.000600 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.814377 7.943454 0.458678 2 6 0 -6.785838 7.074648 0.428437 3 6 0 -7.601857 6.131686 0.383030 4 6 0 -8.320968 5.042487 0.349619 5 6 0 -8.878719 3.924557 0.331908 6 6 0 -9.305527 2.690272 0.320477 7 6 0 -9.563038 1.467889 0.317045 8 6 0 -9.664086 0.165717 0.321331 9 6 0 -9.600337 -1.081793 0.331628 10 6 0 -9.366271 -2.366594 0.348812 11 6 0 -8.984604 -3.555790 0.368105 12 6 0 -8.426501 -4.736350 0.390492 13 6 0 -7.742898 -5.781592 0.401780 14 6 0 -6.878136 -6.760674 0.398961 15 6 0 -5.914595 -7.554366 0.371713 16 6 0 -4.809187 -8.246335 0.336233 17 6 0 -3.687441 -8.789452 0.297785 18 6 0 -2.461314 -9.226870 0.219688 19 6 0 -1.248079 -9.506430 0.133491 20 6 0 0.051147 -9.620196 0.063616 21 6 0 1.298004 -9.561437 0.011993 22 6 0 2.580990 -9.321711 -0.040383 23 6 0 3.766208 -8.930293 -0.088302 24 6 0 4.937493 -8.354306 -0.138056 25 6 0 5.972231 -7.656131 -0.182816 26 6 0 6.945095 -6.785634 -0.227138 27 6 0 7.752787 -5.833597 -0.265227 28 6 0 8.456916 -4.733942 -0.301977 29 6 0 8.980169 -3.600021 -0.334758 30 6 0 9.362406 -2.351812 -0.380157 31 6 0 9.555397 -1.120316 -0.443307 32 6 0 9.609718 0.181423 -0.501356 33 6 0 9.535701 1.425705 -0.524315 34 6 0 9.330369 2.713726 -0.542919 35 6 0 8.985965 3.913731 -0.544622 36 6 0 8.440741 5.100001 -0.502587 37 6 0 7.763823 6.147602 -0.435744 38 6 0 6.915642 7.136602 -0.345792 39 6 0 5.988173 7.967931 -0.251616 40 6 0 4.913337 8.702141 -0.146373 41 6 0 3.802502 9.263863 -0.042151 42 6 0 2.575355 9.696778 0.068417 43 6 0 1.357136 9.953464 0.173672 44 6 0 0.058855 10.051542 0.274433 45 6 0 -1.184915 9.960901 0.345382 46 6 0 -2.460759 9.688433 0.396572 47 6 0 -3.630593 9.252791 0.426033 48 6 0 -4.787272 8.650560 0.451721 49 6 0 15.194177 0.939685 -0.553371 50 6 0 13.904714 0.749861 -0.046699 51 6 0 13.532270 1.248731 1.304994 52 6 0 14.464704 1.272045 2.346887 53 7 0 12.267007 1.661858 1.465018 54 6 0 11.882482 2.114573 2.664615 55 6 0 12.755231 2.178297 3.754931 56 6 0 14.063757 1.746676 3.588414 57 6 0 15.489443 0.460624 -1.822375 58 6 0 14.496686 -0.184547 -2.546435 59 6 0 13.230426 -0.325720 -1.971510 60 7 0 12.943692 0.127779 -0.745560 61 6 0 10.459584 2.539728 2.791283 62 6 0 12.121268 -0.985830 -2.718706 63 6 0 11.980713 -2.381813 -2.678586 64 6 0 10.920265 -2.976617 -3.350362 65 6 0 9.994963 -2.198262 -4.046992 66 6 0 10.128504 -0.813122 -4.080751 67 6 0 11.198819 -0.201135 -3.422589 68 6 0 9.453254 1.568968 2.885775 69 6 0 8.113949 1.962494 2.938981 70 6 0 7.786875 3.315348 2.907261 71 6 0 8.792235 4.279335 2.829892 72 6 0 10.127912 3.904147 2.764642 73 8 0 6.511726 3.810870 2.925463 74 8 0 8.987940 -2.900685 -4.651220 75 6 0 12.929897 -3.222886 -1.869261 76 6 0 11.350485 1.294401 -3.474168 77 6 0 11.194690 4.953258 2.599580 78 6 0 9.801737 0.106668 2.936656 79 8 0 4.139282 0.241096 -1.859881 80 6 0 7.945962 -2.182723 -5.304995 81 6 0 5.419987 2.899302 2.992854 82 6 0 6.981344 -1.504932 -4.358231 83 6 0 5.129196 -0.303022 -2.658149 84 6 0 7.020039 -1.744075 -2.986503 85 6 0 6.108184 -1.139099 -2.130807 86 6 0 5.068950 -0.055239 -4.025558 87 6 0 6.001123 -0.651771 -4.866721 88 6 0 4.527559 0.854451 -0.681605 89 6 0 5.135066 2.176399 1.695104 90 6 0 3.811788 0.555744 0.472780 91 6 0 4.125017 1.213983 1.656300 92 6 0 5.833919 2.465960 0.525661 93 6 0 5.545119 1.802403 -0.660442 94 6 0 -5.673973 9.554719 -5.192580 95 6 0 -5.797631 9.510702 -3.800337 96 6 0 -6.884643 10.248870 -3.102319 97 6 0 -7.324068 11.488715 -3.575504 98 7 0 -7.396714 9.675369 -2.002438 99 6 0 -8.359611 10.320235 -1.333023 100 6 0 -8.858489 11.560432 -1.743316 101 6 0 -8.329070 12.149362 -2.882632 102 6 0 -4.639231 8.846806 -5.789302 103 6 0 -3.764811 8.125649 -4.988660 104 6 0 -3.958897 8.131180 -3.603658 105 7 0 -4.957529 8.811999 -3.026390 106 6 0 -8.885167 9.661695 -0.102873 107 6 0 -3.071445 7.362839 -2.689182 108 6 0 -1.737989 7.760572 -2.491131 109 6 0 -0.951634 7.069202 -1.577412 110 6 0 -1.477136 6.001097 -0.853837 111 6 0 -2.792886 5.594315 -1.060163 112 6 0 -3.593399 6.267528 -1.984650 113 6 0 -8.399023 10.050743 1.152234 114 6 0 -8.857368 9.405577 2.303980 115 6 0 -9.800697 8.387432 2.200564 116 6 0 -10.289574 8.009819 0.948692 117 6 0 -9.834465 8.632902 -0.206835 118 8 0 -10.302268 7.679984 3.258636 119 8 0 -0.615248 5.431670 0.045672 120 6 0 -1.160162 8.956207 -3.203070 121 6 0 -4.999231 5.791539 -2.233525 122 6 0 -10.317224 8.171347 -1.554197 123 6 0 -7.363440 11.135973 1.273347 124 8 0 -4.329663 6.385788 5.189488 125 6 0 -1.110304 4.437208 0.933205 126 6 0 -9.759776 7.920971 4.557549 127 6 0 -2.009330 4.977077 2.023812 128 6 0 -3.601158 5.908356 4.106053 129 6 0 -2.208816 6.344925 2.200490 130 6 0 -3.013551 6.813410 3.233041 131 6 0 -3.410452 4.540905 3.953021 132 6 0 -2.621801 4.082250 2.903423 133 6 0 -5.647253 6.728021 4.976217 134 6 0 -8.320071 7.487754 4.705711 135 6 0 -6.207829 7.625933 5.883359 136 6 0 -7.533750 8.008172 5.735243 137 6 0 -7.748696 6.574275 3.825854 138 6 0 -6.414617 6.200257 3.941369 139 6 0 -6.344933 -12.220194 -3.539285 140 6 0 -5.998393 -11.587888 -2.340919 141 6 0 -5.778952 -12.370578 -1.094414 142 6 0 -6.516441 -13.530504 -0.837328 143 7 0 -4.861860 -11.898037 -0.236800 144 6 0 -4.649348 -12.560820 0.906203 145 6 0 -5.338859 -13.731606 1.234730 146 6 0 -6.286580 -14.218904 0.345888 147 6 0 -6.549262 -11.439038 -4.668835 148 6 0 -6.402260 -10.062312 -4.572701 149 6 0 -6.042210 -9.509545 -3.340105 150 7 0 -5.847107 -10.259644 -2.248630 151 6 0 -3.640929 -11.983584 1.841236 152 6 0 -5.841842 -8.042296 -3.178934 153 6 0 -6.949258 -7.182649 -3.099575 154 6 0 -6.741404 -5.826224 -2.882968 155 6 0 -5.450213 -5.321439 -2.732551 156 6 0 -4.350215 -6.170640 -2.823104 157 6 0 -4.541367 -7.535162 -3.050321 158 6 0 -4.034009 -11.006505 2.764827 159 6 0 -3.082686 -10.431604 3.612165 160 6 0 -1.755692 -10.846627 3.546896 161 6 0 -1.369237 -11.822598 2.627231 162 6 0 -2.300106 -12.391359 1.767029 163 8 0 -0.746415 -10.359267 4.332224 164 8 0 -5.380343 -3.979151 -2.475709 165 6 0 -8.353376 -7.719507 -3.185281 166 6 0 -3.351990 -8.450066 -3.151565 167 6 0 -1.862557 -13.392498 0.732937 168 6 0 -5.470516 -10.568371 2.848177 169 8 0 -1.642537 -4.209922 2.746522 170 6 0 -4.102232 -3.376211 -2.305175 171 6 0 -1.030465 -9.282424 5.221152 172 6 0 -3.456453 -3.656354 -0.965920 173 6 0 -2.237436 -4.090188 1.502240 174 6 0 -4.081816 -4.434352 0.005533 175 6 0 -3.475203 -4.664612 1.234461 176 6 0 -1.598380 -3.304348 0.549145 177 6 0 -2.209517 -3.097056 -0.681774 178 6 0 -1.552249 -5.475673 3.296498 179 6 0 -1.237427 -7.956091 4.525852 180 6 0 -1.882114 -5.623727 4.639573 181 6 0 -1.730698 -6.866412 5.244127 182 6 0 -0.906259 -7.784077 3.183796 183 6 0 -1.072234 -6.554245 2.560135 184 1 0 -1.827979 9.821272 -3.127707 185 1 0 -0.193939 9.229429 -2.771421 186 1 0 -1.007014 8.760327 -4.270310 187 1 0 -11.126033 7.443395 -1.454159 188 1 0 -10.677897 9.010289 -2.159847 189 1 0 -9.497533 7.704729 -2.113100 190 1 0 10.470353 1.764726 -3.920127 191 1 0 11.495370 1.712083 -2.472637 192 1 0 12.227175 1.577503 -4.069981 193 1 0 12.661815 -4.280725 -1.924339 194 1 0 13.963744 -3.111469 -2.215227 195 1 0 12.911200 -2.915861 -0.816922 196 1 0 -3.308882 -8.925992 -4.138839 197 1 0 -2.419033 -7.903182 -2.993131 198 1 0 -3.413314 -9.254460 -2.412075 199 1 0 -8.579116 -8.107716 -4.185040 200 1 0 -8.496620 -8.547399 -2.481826 201 1 0 -9.082760 -6.939544 -2.952862 202 1 0 5.958642 -0.449571 -5.935385 203 1 0 7.768631 -2.414652 -2.580447 204 1 0 6.147313 -1.322827 -1.060927 205 1 0 4.297179 0.602803 -4.411972 206 1 0 10.752502 5.949078 2.516510 207 1 0 11.893773 4.958618 3.443221 208 1 0 11.785989 4.761980 1.696543 209 1 0 8.907198 -0.514761 2.844873 210 1 0 10.494587 -0.163404 2.134148 211 1 0 10.294199 -0.142528 3.885131 212 1 0 14.681318 -0.567451 -3.546113 213 1 0 16.479537 0.602785 -2.246565 214 1 0 15.940446 1.480304 0.020283 215 1 0 15.471966 0.895713 2.198137 216 1 0 14.761598 1.764693 4.420947 217 1 0 12.397380 2.545964 4.712364 218 1 0 6.610481 3.221929 0.538117 219 1 0 6.097862 2.026197 -1.568276 220 1 0 3.570544 0.972699 2.561347 221 1 0 3.023100 -0.188671 0.430985 222 1 0 -0.511096 -8.620929 2.619050 223 1 0 -0.821342 -6.426636 1.510993 224 1 0 -2.257337 -4.767800 5.191439 225 1 0 -2.000414 -6.984184 6.292015 226 1 0 -7.580212 -5.142324 -2.791678 227 1 0 -3.341038 -5.799157 -2.681787 228 1 0 7.343999 1.199270 2.968132 229 1 0 8.505151 5.326092 2.788907 230 1 0 9.396165 -0.190056 -4.582149 231 1 0 10.777754 -4.053161 -3.323333 232 1 0 4.562345 3.526457 3.263052 233 1 0 5.571574 2.180578 3.813504 234 1 0 8.365396 -1.458922 -6.021010 235 1 0 7.419536 -2.947904 -5.887719 236 1 0 -1.733972 7.052257 1.528651 237 1 0 -3.179396 7.877426 3.373474 238 1 0 -2.474445 3.011447 2.776110 239 1 0 -3.879301 3.853356 4.650260 240 1 0 -5.976625 5.508639 3.228929 241 1 0 -5.589034 8.027572 6.679429 242 1 0 -8.348317 6.161793 3.021500 243 1 0 -7.957238 8.732514 6.428572 244 1 0 -11.015199 7.203039 0.895595 245 1 0 -8.436907 9.685343 3.263156 246 1 0 -9.643828 12.042235 -1.168020 247 1 0 -8.686108 13.117824 -3.221806 248 1 0 -6.865234 11.940725 -4.449306 249 1 0 -6.391873 10.101176 -5.796310 250 1 0 -4.526787 8.845152 -6.869956 251 1 0 -2.953133 7.546589 -5.419089 252 1 0 -5.724190 6.595123 -2.078770 253 1 0 -5.112386 5.451513 -3.270457 254 1 0 -5.255077 4.959675 -1.572193 255 1 0 0.073792 7.372415 -1.385701 256 1 0 -3.224544 4.775696 -0.494760 257 1 0 -7.792795 12.122111 1.059055 258 1 0 -6.941908 11.162596 2.281518 259 1 0 -6.545236 10.981580 0.561548 260 1 0 -2.064205 -13.013177 -0.275818 261 1 0 -0.793227 -13.601074 0.815808 262 1 0 -2.407506 -14.338032 0.832134 263 1 0 -0.322802 -12.111076 2.584395 264 1 0 -3.391925 -9.644936 4.291583 265 1 0 -0.632579 -2.867282 0.781880 266 1 0 -1.705139 -2.486937 -1.428828 267 1 0 -3.964663 -5.276935 1.986389 268 1 0 -5.057142 -4.862269 -0.194633 269 1 0 -5.132444 -14.233790 2.175622 270 1 0 -6.851593 -15.117557 0.577405 271 1 0 -7.277884 -13.867831 -1.533455 272 1 0 -6.421026 -13.301627 -3.594398 273 1 0 -6.806531 -11.902198 -5.617389 274 1 0 -6.543406 -9.416145 -5.434306 275 1 0 -3.430799 -3.664610 -3.129213 276 1 0 -4.294385 -2.301478 -2.403369 277 1 0 -0.146924 -9.231760 5.868440 278 1 0 -1.891853 -9.526578 5.861955 279 1 0 -6.101016 -11.368550 3.255248 280 1 0 -5.578059 -9.690808 3.490903 281 1 0 -5.866215 -10.321672 1.857499 282 1 0 -1.614922 3.632824 0.375937 283 1 0 -0.208633 4.002816 1.380711 284 1 0 -9.871500 8.982481 4.828699 285 1 0 -10.408933 7.341624 5.224522 --------------------------------------------------------------------- SCF Done: -7466.003537157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 67 Item Value Threshold Converged? Energy change -0.000000 0.000001 YES Maximum Force 0.000018 0.000100 YES RMS Force 0.000003 0.000030 YES Maximum Displacement 0.006110 0.001000 NO RMS Displacement 0.000320 0.000600 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.814861 7.944074 0.458745 2 6 0 -6.786337 7.075276 0.428575 3 6 0 -7.602299 6.132260 0.383195 4 6 0 -8.321284 5.042977 0.349739 5 6 0 -8.878961 3.925008 0.331954 6 6 0 -9.305720 2.690708 0.320541 7 6 0 -9.563236 1.468318 0.317160 8 6 0 -9.664272 0.166150 0.321491 9 6 0 -9.600462 -1.081366 0.331703 10 6 0 -9.366316 -2.366149 0.348693 11 6 0 -8.984498 -3.555307 0.367847 12 6 0 -8.426197 -4.735769 0.390168 13 6 0 -7.742414 -5.780900 0.401424 14 6 0 -6.877496 -6.759839 0.398618 15 6 0 -5.913851 -7.553414 0.371491 16 6 0 -4.808446 -8.245394 0.336128 17 6 0 -3.686684 -8.788496 0.297845 18 6 0 -2.460611 -9.226088 0.219864 19 6 0 -1.247411 -9.505846 0.133771 20 6 0 0.051788 -9.619921 0.063922 21 6 0 1.298656 -9.561377 0.012273 22 6 0 2.581676 -9.321860 -0.040185 23 6 0 3.766957 -8.930644 -0.088226 24 6 0 4.938311 -8.354811 -0.138104 25 6 0 5.973106 -7.656724 -0.182957 26 6 0 6.946061 -6.786337 -0.227364 27 6 0 7.753782 -5.834323 -0.265526 28 6 0 8.457921 -4.734680 -0.302285 29 6 0 8.981103 -3.600721 -0.335080 30 6 0 9.363124 -2.352451 -0.380513 31 6 0 9.555899 -1.120917 -0.443638 32 6 0 9.609989 0.180830 -0.501607 33 6 0 9.535747 1.425105 -0.524336 34 6 0 9.330155 2.713085 -0.542740 35 6 0 8.985520 3.913029 -0.544233 36 6 0 8.440217 5.099253 -0.502119 37 6 0 7.763313 6.146869 -0.435273 38 6 0 6.915163 7.135887 -0.345302 39 6 0 5.987723 7.967257 -0.251145 40 6 0 4.912928 8.701537 -0.146016 41 6 0 3.802131 9.263371 -0.041941 42 6 0 2.575007 9.696381 0.068487 43 6 0 1.356803 9.953195 0.173640 44 6 0 0.058536 10.051520 0.274338 45 6 0 -1.185256 9.961092 0.345209 46 6 0 -2.461141 9.688810 0.396388 47 6 0 -3.631034 9.253329 0.425959 48 6 0 -4.787773 8.651206 0.451706 49 6 0 15.194474 0.940151 -0.552607 50 6 0 13.904935 0.750136 -0.046165 51 6 0 13.532159 1.248857 1.305466 52 6 0 14.464489 1.272457 2.347462 53 7 0 12.266709 1.661474 1.465424 54 6 0 11.881897 2.113934 2.665025 55 6 0 12.754500 2.177827 3.755451 56 6 0 14.063205 1.746758 3.589005 57 6 0 15.490030 0.461138 -1.821552 58 6 0 14.497541 -0.184227 -2.545800 59 6 0 13.231205 -0.325633 -1.971089 60 7 0 12.944150 0.127876 -0.745218 61 6 0 10.458838 2.538585 2.791593 62 6 0 12.122361 -0.986089 -2.718439 63 6 0 11.982274 -2.382119 -2.678320 64 6 0 10.922119 -2.977286 -3.350239 65 6 0 9.996645 -2.199247 -4.047012 66 6 0 10.129697 -0.814064 -4.080731 67 6 0 11.199709 -0.201711 -3.422409 68 6 0 9.452825 1.567461 2.885825 69 6 0 8.113389 1.960528 2.938986 70 6 0 7.785867 3.313275 2.907439 71 6 0 8.790915 4.277632 2.830441 72 6 0 10.126733 3.902896 2.765262 73 8 0 6.510550 3.808348 2.925418 74 8 0 8.990037 -2.902039 -4.651487 75 6 0 12.931615 -3.222898 -1.868872 76 6 0 11.350872 1.293874 -3.473955 77 6 0 11.193151 4.952407 2.600439 78 6 0 9.801813 0.105275 2.936384 79 8 0 4.140129 0.238651 -1.861092 80 6 0 7.947922 -2.184442 -5.305466 81 6 0 5.419081 2.896387 2.992352 82 6 0 6.983020 -1.506817 -4.358892 83 6 0 5.130297 -0.305311 -2.659169 84 6 0 7.021122 -1.746438 -2.987226 85 6 0 6.108960 -1.141694 -2.131698 86 6 0 5.070659 -0.057018 -4.026504 87 6 0 6.003109 -0.653367 -4.867494 88 6 0 4.528058 0.851860 -0.682623 89 6 0 5.134706 2.173593 1.694418 90 6 0 3.811848 0.553087 0.471473 91 6 0 4.124619 1.211210 1.655171 92 6 0 5.834035 2.463180 0.525283 93 6 0 5.545677 1.799740 -0.661001 94 6 0 -5.676059 9.555286 -5.192518 95 6 0 -5.799354 9.511264 -3.800233 96 6 0 -6.886089 10.249516 -3.101902 97 6 0 -7.325362 11.489550 -3.574788 98 7 0 -7.398043 9.675913 -2.002025 99 6 0 -8.360617 10.320902 -1.332223 100 6 0 -8.859297 11.561275 -1.742192 101 6 0 -8.330047 12.150273 -2.881562 102 6 0 -4.641521 8.847269 -5.789456 103 6 0 -3.766951 8.126036 -4.989058 104 6 0 -3.960674 8.131594 -3.604007 105 7 0 -4.959120 8.812492 -3.026481 106 6 0 -8.885991 9.662313 -0.102037 107 6 0 -3.073092 7.363198 -2.689700 108 6 0 -1.739644 7.760995 -2.491698 109 6 0 -0.953176 7.069512 -1.578166 110 6 0 -1.478559 6.001228 -0.854756 111 6 0 -2.794301 5.594401 -1.061021 112 6 0 -3.594930 6.267736 -1.985338 113 6 0 -8.399742 10.051401 1.153029 114 6 0 -8.857859 9.406181 2.304829 115 6 0 -9.801154 8.387986 2.201515 116 6 0 -10.290177 8.010354 0.949707 117 6 0 -9.835240 8.633458 -0.205879 118 8 0 -10.302579 7.680519 3.259640 119 8 0 -0.616522 5.431625 0.044511 120 6 0 -1.161990 8.956737 -3.203586 121 6 0 -5.000748 5.791730 -2.234230 122 6 0 -10.318223 8.171960 -1.553178 123 6 0 -7.364224 11.136717 1.274012 124 8 0 -4.329718 6.385674 5.189198 125 6 0 -1.111464 4.437123 0.932079 126 6 0 -9.759826 7.921388 4.558477 127 6 0 -2.010214 4.976996 2.022910 128 6 0 -3.601465 5.908249 4.105584 129 6 0 -2.209377 6.344852 2.199858 130 6 0 -3.013820 6.813335 3.232637 131 6 0 -3.411106 4.540783 3.952272 132 6 0 -2.622737 4.082134 2.902457 133 6 0 -5.647323 6.728041 4.976218 134 6 0 -8.320116 7.488064 4.706311 135 6 0 -6.207669 7.625814 5.883644 136 6 0 -7.533583 8.008201 5.735817 137 6 0 -7.748971 6.574695 3.826190 138 6 0 -6.414903 6.200536 3.941399 139 6 0 -6.344710 -12.219710 -3.538787 140 6 0 -5.997931 -11.587281 -2.340534 141 6 0 -5.778507 -12.369818 -1.093950 142 6 0 -6.516074 -13.529677 -0.836700 143 7 0 -4.861419 -11.897200 -0.236371 144 6 0 -4.649024 -12.559799 0.906775 145 6 0 -5.338676 -13.730438 1.235503 146 6 0 -6.286349 -14.217842 0.346664 147 6 0 -6.549161 -11.438670 -4.668381 148 6 0 -6.402069 -10.061940 -4.572448 149 6 0 -6.041753 -9.509054 -3.339989 150 7 0 -5.846494 -10.259039 -2.248444 151 6 0 -3.640566 -11.982533 1.841748 152 6 0 -5.841280 -8.041803 -3.179015 153 6 0 -6.948626 -7.182037 -3.099831 154 6 0 -6.740652 -5.825600 -2.883450 155 6 0 -5.449412 -5.320903 -2.733084 156 6 0 -4.349490 -6.170215 -2.823491 157 6 0 -4.540765 -7.534763 -3.050481 158 6 0 -4.033556 -11.005253 2.765167 159 6 0 -3.082197 -10.430346 3.612467 160 6 0 -1.755243 -10.845500 3.547264 161 6 0 -1.368866 -11.821606 2.627706 162 6 0 -2.299780 -12.390424 1.767584 163 8 0 -0.745927 -10.358101 4.332506 164 8 0 -5.379440 -3.978586 -2.476471 165 6 0 -8.352787 -7.718784 -3.185556 166 6 0 -3.351450 -8.449752 -3.151556 167 6 0 -1.862298 -13.391733 0.733639 168 6 0 -5.470001 -10.566890 2.848342 169 8 0 -1.641742 -4.208914 2.745799 170 6 0 -4.101257 -3.375719 -2.306065 171 6 0 -1.029849 -9.281046 5.221231 172 6 0 -3.455520 -3.655759 -0.966766 173 6 0 -2.236605 -4.089328 1.501484 174 6 0 -4.081062 -4.433365 0.004865 175 6 0 -3.474509 -4.663510 1.233848 176 6 0 -1.597346 -3.303888 0.548187 177 6 0 -2.208406 -3.096724 -0.682780 178 6 0 -1.551541 -5.474592 3.295960 179 6 0 -1.236819 -7.954846 4.525717 180 6 0 -1.881241 -5.622390 4.639093 181 6 0 -1.729846 -6.864977 5.243864 182 6 0 -0.905786 -7.783081 3.183587 183 6 0 -1.071681 -6.553336 2.559734 184 1 0 -1.829905 9.821714 -3.128105 185 1 0 -0.195745 9.230057 -2.772049 186 1 0 -1.008950 8.760858 -4.270843 187 1 0 -11.126865 7.443837 -1.453064 188 1 0 -10.679161 9.010937 -2.158624 189 1 0 -9.498562 7.705594 -2.112336 190 1 0 10.470560 1.763928 -3.919843 191 1 0 11.495698 1.711559 -2.472420 192 1 0 12.227428 1.577292 -4.069818 193 1 0 12.664077 -4.280856 -1.924246 194 1 0 13.965506 -3.110908 -2.214522 195 1 0 12.912469 -2.916061 -0.816485 196 1 0 -3.308412 -8.925941 -4.138705 197 1 0 -2.418448 -7.902886 -2.993307 198 1 0 -3.412714 -9.253928 -2.411823 199 1 0 -8.578618 -8.106796 -4.185371 200 1 0 -8.496065 -8.546752 -2.482205 201 1 0 -9.082094 -6.938782 -2.953009 202 1 0 5.961131 -0.450725 -5.936093 203 1 0 7.769450 -2.417301 -2.581137 204 1 0 6.147631 -1.325731 -1.061856 205 1 0 4.299124 0.601241 -4.413017 206 1 0 10.750673 5.948164 2.518203 207 1 0 11.892623 4.957395 3.443758 208 1 0 11.784127 4.761817 1.697039 209 1 0 8.907491 -0.516451 2.844484 210 1 0 10.494706 -0.164367 2.133768 211 1 0 10.294414 -0.143983 3.884769 212 1 0 14.682433 -0.567134 -3.545426 213 1 0 16.480166 0.603486 -2.245587 214 1 0 15.940563 1.480891 0.021162 215 1 0 15.471919 0.896538 2.198827 216 1 0 14.760949 1.764953 4.421618 217 1 0 12.396422 2.545210 4.712909 218 1 0 6.610675 3.219060 0.538100 219 1 0 6.098798 2.023562 -1.568594 220 1 0 3.569812 0.969919 2.560008 221 1 0 3.023151 -0.191300 0.429326 222 1 0 -0.510647 -8.620030 2.618973 223 1 0 -0.820913 -6.426000 1.510529 224 1 0 -2.256193 -4.766323 5.190926 225 1 0 -1.999458 -6.982514 6.291805 226 1 0 -7.579397 -5.141604 -2.792287 227 1 0 -3.340296 -5.798778 -2.682188 228 1 0 7.343685 1.197050 2.967957 229 1 0 8.503506 5.324303 2.789617 230 1 0 9.397176 -0.191255 -4.582181 231 1 0 10.779981 -4.053880 -3.323242 232 1 0 4.561169 3.523230 3.262402 233 1 0 5.570719 2.177616 3.812952 234 1 0 8.367237 -1.460576 -6.021485 235 1 0 7.421810 -2.949857 -5.888164 236 1 0 -1.734486 7.052158 1.528030 237 1 0 -3.179421 7.877362 3.373268 238 1 0 -2.475669 3.011321 2.774909 239 1 0 -3.880014 3.853221 4.649458 240 1 0 -5.977151 5.509023 3.228713 241 1 0 -5.588703 8.027229 6.679692 242 1 0 -8.348794 6.162411 3.021889 243 1 0 -7.956896 8.732403 6.429400 244 1 0 -11.015833 7.203596 0.896704 245 1 0 -8.437288 9.685964 3.263950 246 1 0 -9.644385 12.043170 -1.166630 247 1 0 -8.686983 13.118873 -3.220452 248 1 0 -6.866617 11.941568 -4.448633 249 1 0 -6.394096 10.101793 -5.796034 250 1 0 -4.529337 8.845589 -6.870141 251 1 0 -2.955391 7.546952 -5.419678 252 1 0 -5.725727 6.595220 -2.079038 253 1 0 -5.114072 5.452079 -3.271263 254 1 0 -5.256485 4.959600 -1.573185 255 1 0 0.072259 7.372725 -1.386499 256 1 0 -3.225865 4.775648 -0.495744 257 1 0 -7.793609 12.122802 1.059549 258 1 0 -6.942734 11.163548 2.282195 259 1 0 -6.545993 10.982240 0.562258 260 1 0 -2.063682 -13.012423 -0.275175 261 1 0 -0.793028 -13.600557 0.816672 262 1 0 -2.407480 -14.337134 0.832809 263 1 0 -0.322451 -12.110163 2.584887 264 1 0 -3.391383 -9.643552 4.291762 265 1 0 -0.631419 -2.867035 0.780815 266 1 0 -1.703892 -2.486938 -1.430011 267 1 0 -3.964103 -5.275526 1.985939 268 1 0 -5.056479 -4.861115 -0.195236 269 1 0 -5.132378 -14.232433 2.176520 270 1 0 -6.851462 -15.116406 0.578291 271 1 0 -7.277483 -13.867143 -1.532795 272 1 0 -6.420895 -13.301140 -3.593764 273 1 0 -6.806602 -11.901945 -5.616835 274 1 0 -6.543341 -9.415846 -5.434085 275 1 0 -3.429868 -3.664283 -3.130074 276 1 0 -4.293350 -2.300987 -2.404379 277 1 0 -0.146260 -9.230329 5.868451 278 1 0 -1.891182 -9.525072 5.862164 279 1 0 -6.100607 -11.366857 3.255669 280 1 0 -5.577444 -9.689098 3.490773 281 1 0 -5.865656 -10.320465 1.857580 282 1 0 -1.616241 3.632806 0.374862 283 1 0 -0.209724 4.002630 1.379357 284 1 0 -9.871470 8.982886 4.829691 285 1 0 -10.408854 7.341994 5.225531 --------------------------------------------------------------------- SCF Done: -7466.003537290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 68 Item Value Threshold Converged? Energy change -0.000000 0.000001 YES Maximum Force 0.000017 0.000100 YES RMS Force 0.000003 0.000030 YES Maximum Displacement 0.004687 0.001000 NO RMS Displacement 0.000259 0.000600 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.815187 7.944555 0.458671 2 6 0 -6.786641 7.075727 0.428551 3 6 0 -7.602531 6.132645 0.383181 4 6 0 -8.321401 5.043287 0.349668 5 6 0 -8.879040 3.925297 0.331799 6 6 0 -9.305798 2.690997 0.320378 7 6 0 -9.563374 1.468616 0.317012 8 6 0 -9.664436 0.166450 0.321348 9 6 0 -9.600584 -1.081070 0.331464 10 6 0 -9.366365 -2.365839 0.348283 11 6 0 -8.984406 -3.554959 0.367336 12 6 0 -8.425922 -4.735332 0.389638 13 6 0 -7.741990 -5.780368 0.400906 14 6 0 -6.876966 -6.759214 0.398151 15 6 0 -5.913238 -7.552690 0.371166 16 6 0 -4.807831 -8.244678 0.335947 17 6 0 -3.686061 -8.787776 0.297852 18 6 0 -2.460037 -9.225537 0.220031 19 6 0 -1.246868 -9.505476 0.134090 20 6 0 0.052317 -9.619790 0.064341 21 6 0 1.299195 -9.561428 0.012745 22 6 0 2.582250 -9.322102 -0.039716 23 6 0 3.767584 -8.931053 -0.087812 24 6 0 4.938997 -8.355349 -0.137768 25 6 0 5.973827 -7.657315 -0.182692 26 6 0 6.946830 -6.786990 -0.227180 27 6 0 7.754540 -5.834967 -0.265425 28 6 0 8.458648 -4.735310 -0.302220 29 6 0 8.981764 -3.601317 -0.335051 30 6 0 9.363592 -2.352993 -0.380553 31 6 0 9.556173 -1.121429 -0.443704 32 6 0 9.610052 0.180327 -0.501653 33 6 0 9.535633 1.424593 -0.524238 34 6 0 9.329840 2.712542 -0.542518 35 6 0 8.985033 3.912437 -0.543866 36 6 0 8.439676 5.098634 -0.501724 37 6 0 7.762791 6.146266 -0.434895 38 6 0 6.914688 7.135317 -0.344908 39 6 0 5.987302 7.966753 -0.250758 40 6 0 4.912566 8.701123 -0.145716 41 6 0 3.801823 9.263101 -0.041762 42 6 0 2.574736 9.696234 0.068547 43 6 0 1.356537 9.953138 0.173595 44 6 0 0.058280 10.051634 0.274210 45 6 0 -1.185531 9.961354 0.344985 46 6 0 -2.461446 9.689199 0.396129 47 6 0 -3.631373 9.253819 0.425782 48 6 0 -4.788144 8.651750 0.451573 49 6 0 15.194619 0.940501 -0.552146 50 6 0 13.905047 0.750377 -0.045824 51 6 0 13.532054 1.248993 1.305767 52 6 0 14.464354 1.272899 2.347785 53 7 0 12.266443 1.661161 1.465726 54 6 0 11.881465 2.113488 2.665321 55 6 0 12.754026 2.177628 3.755776 56 6 0 14.062863 1.747008 3.589343 57 6 0 15.490341 0.461519 -1.821064 58 6 0 14.498011 -0.184003 -2.545385 59 6 0 13.231642 -0.325565 -1.970782 60 7 0 12.944394 0.127996 -0.744978 61 6 0 10.458278 2.537721 2.791829 62 6 0 12.123002 -0.986320 -2.718168 63 6 0 11.983305 -2.382382 -2.678062 64 6 0 10.923361 -2.977844 -3.350053 65 6 0 9.997718 -2.200070 -4.046905 66 6 0 10.130343 -0.814841 -4.080552 67 6 0 11.200129 -0.202192 -3.422139 68 6 0 9.452515 1.566310 2.885951 69 6 0 8.112989 1.959019 2.939145 70 6 0 7.785101 3.311685 2.907709 71 6 0 8.789896 4.276321 2.830906 72 6 0 10.125820 3.901946 2.765718 73 8 0 6.509653 3.806391 2.925662 74 8 0 8.991407 -2.903155 -4.651514 75 6 0 12.932844 -3.222925 -1.868581 76 6 0 11.350865 1.293431 -3.473679 77 6 0 11.191947 4.951771 2.600970 78 6 0 9.801910 0.104217 2.936370 79 8 0 4.140643 0.236654 -1.861598 80 6 0 7.949138 -2.185864 -5.305591 81 6 0 5.418415 2.894125 2.992291 82 6 0 6.984035 -1.508399 -4.359124 83 6 0 5.130980 -0.307182 -2.659561 84 6 0 7.021717 -1.748439 -2.987519 85 6 0 6.109415 -1.143814 -2.132057 86 6 0 5.071719 -0.058523 -4.026844 87 6 0 6.004354 -0.654699 -4.867748 88 6 0 4.528357 0.849750 -0.682995 89 6 0 5.134444 2.171358 1.694258 90 6 0 3.811818 0.550980 0.470900 91 6 0 4.124293 1.209038 1.654707 92 6 0 5.834111 2.460933 0.525323 93 6 0 5.546029 1.797563 -0.661066 94 6 0 -5.678078 9.556073 -5.192449 95 6 0 -5.801033 9.511969 -3.800144 96 6 0 -6.887514 10.250241 -3.101462 97 6 0 -7.326757 11.490425 -3.574025 98 7 0 -7.399240 9.676504 -2.001558 99 6 0 -8.361532 10.321517 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--------------------------------------------------------------------- SCF Done: -7466.003537395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 69 Item Value Threshold Converged? Energy change -0.000000 0.000001 YES Maximum Force 0.000015 0.000100 YES RMS Force 0.000003 0.000030 YES Maximum Displacement 0.003617 0.001000 NO RMS Displacement 0.000209 0.000600 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.815445 7.944981 0.458579 2 6 0 -6.786856 7.076103 0.428476 3 6 0 -7.602671 6.132955 0.383098 4 6 0 -8.321439 5.043531 0.349525 5 6 0 -8.879063 3.925536 0.331583 6 6 0 -9.305837 2.691240 0.320158 7 6 0 -9.563484 1.468873 0.316795 8 6 0 -9.664568 0.166708 0.321105 9 6 0 -9.600666 -1.080811 0.331108 10 6 0 -9.366363 -2.365569 0.347761 11 6 0 -8.984257 -3.554641 0.366730 12 6 0 -8.425609 -4.734938 0.389039 13 6 0 -7.741564 -5.779895 0.400346 14 6 0 -6.876499 -6.758706 0.397670 15 6 0 -5.912722 -7.552122 0.370841 16 6 0 -4.807320 -8.244126 0.335782 17 6 0 -3.685557 -8.787244 0.297884 18 6 0 -2.459579 -9.225166 0.220239 19 6 0 -1.246437 -9.505266 0.134469 20 6 0 0.052742 -9.619756 0.064847 21 6 0 1.299629 -9.561544 0.013330 22 6 0 2.582717 -9.322386 -0.039113 23 6 0 3.768092 -8.931463 -0.087238 24 6 0 4.939554 -8.355862 -0.137237 25 6 0 5.974403 -7.657858 -0.182213 26 6 0 6.947421 -6.787557 -0.226780 27 6 0 7.755099 -5.835509 -0.265127 28 6 0 8.459160 -4.735826 -0.301995 29 6 0 8.982236 -3.601815 -0.334893 30 6 0 9.363929 -2.353452 -0.380487 31 6 0 9.556358 -1.121870 -0.443690 32 6 0 9.610051 0.179895 -0.501651 33 6 0 9.535508 1.424151 -0.524146 34 6 0 9.329573 2.712081 -0.542349 35 6 0 8.984639 3.911938 -0.543590 36 6 0 8.439207 5.098101 -0.501430 37 6 0 7.762309 6.145725 -0.434608 38 6 0 6.914243 7.134803 -0.344590 39 6 0 5.986921 7.966308 -0.250415 40 6 0 4.912246 8.700770 -0.145404 41 6 0 3.801572 9.262900 -0.041520 42 6 0 2.574530 9.696179 0.068701 43 6 0 1.356335 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4.275293 2.831175 72 6 0 10.125173 3.901218 2.765958 73 8 0 6.509021 3.804845 2.925887 74 8 0 8.992297 -2.904107 -4.651447 75 6 0 12.933727 -3.222983 -1.868390 76 6 0 11.350673 1.293026 -3.473468 77 6 0 11.191063 4.951291 2.601198 78 6 0 9.802098 0.103405 2.936470 79 8 0 4.140910 0.235042 -1.861855 80 6 0 7.949903 -2.187066 -5.305587 81 6 0 5.417982 2.892343 2.992320 82 6 0 6.984661 -1.509712 -4.359190 83 6 0 5.131361 -0.308721 -2.659730 84 6 0 7.022061 -1.750044 -2.987626 85 6 0 6.109628 -1.145539 -2.132217 86 6 0 5.072412 -0.059739 -4.026969 87 6 0 6.005160 -0.655807 -4.867818 88 6 0 4.528476 0.848084 -0.683169 89 6 0 5.134230 2.169623 1.694214 90 6 0 3.811738 0.549311 0.470602 91 6 0 4.124053 1.207333 1.654470 92 6 0 5.834126 2.459170 0.525398 93 6 0 5.546202 1.795830 -0.661040 94 6 0 -5.679696 9.556933 -5.192357 95 6 0 -5.802414 9.512706 -3.800054 96 6 0 -6.888700 10.250977 -3.101066 97 6 0 -7.327966 11.491257 -3.573361 98 7 0 -7.400184 9.677129 -2.001118 99 6 0 -8.362252 10.322124 -1.330530 100 6 0 -8.860765 11.562774 -1.739805 101 6 0 -8.332048 12.152003 -2.879317 102 6 0 -4.645403 8.849003 -5.789859 103 6 0 -3.770511 8.127667 -4.989915 104 6 0 -3.963691 8.132979 -3.604779 105 7 0 -4.961887 8.813779 -3.026722 106 6 0 -8.887164 9.663193 -0.100350 107 6 0 -3.075766 7.364418 -2.690935 108 6 0 -1.742362 7.762431 -2.493051 109 6 0 -0.955504 7.070666 -1.580095 110 6 0 -1.480474 6.001898 -0.857084 111 6 0 -2.796194 5.594919 -1.063161 112 6 0 -3.597203 6.268506 -1.986971 113 6 0 -8.400551 10.052109 1.154654 114 6 0 -8.858207 9.406638 2.306475 115 6 0 -9.801441 8.388347 2.203296 116 6 0 -10.290794 8.010880 0.951576 117 6 0 -9.836250 8.634184 -0.204054 118 8 0 -10.302486 7.680660 3.261450 119 8 0 -0.617978 5.431935 0.041553 120 6 0 -1.165191 8.958644 -3.204586 121 6 0 -5.002985 5.792363 -2.235883 122 6 0 -10.319524 8.172815 -1.551306 123 6 0 -7.364995 11.137422 1.275517 124 8 0 -4.328727 6.385451 5.188101 125 6 0 -1.112592 4.437337 0.929182 126 6 0 -9.759178 7.921177 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--------------------------------------------------------------------- SCF Done: -7466.003537500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 70 Item Value Threshold Converged? Energy change -0.000000 0.000001 YES Maximum Force 0.000011 0.000100 YES RMS Force 0.000002 0.000030 YES Maximum Displacement 0.002500 0.001000 NO RMS Displacement 0.000158 0.000600 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.815650 7.945328 0.458466 2 6 0 -6.786999 7.076385 0.428366 3 6 0 -7.602745 6.133176 0.382982 4 6 0 -8.321434 5.043703 0.349367 5 6 0 -8.879064 3.925715 0.331377 6 6 0 -9.305859 2.691424 0.319969 7 6 0 -9.563574 1.469075 0.316607 8 6 0 -9.664669 0.166906 0.320875 9 6 0 -9.600714 -1.080606 0.330767 10 6 0 -9.366323 -2.365355 0.347281 11 6 0 -8.984081 -3.554379 0.366190 12 6 0 -8.425306 -4.734620 0.388523 13 6 0 -7.741187 -5.779521 0.399879 14 6 0 -6.876136 -6.758347 0.397281 15 6 0 -5.912344 -7.551742 0.370586 16 6 0 -4.806953 -8.243770 0.335661 17 6 0 -3.685204 -8.786923 0.297930 18 6 0 -2.459264 -9.224975 0.220437 19 6 0 -1.246144 -9.505198 0.134819 20 6 0 0.053036 -9.619787 0.065324 21 6 0 1.299930 -9.561681 0.013894 22 6 0 2.583045 -9.322654 -0.038513 23 6 0 3.768445 -8.931811 -0.086640 24 6 0 4.939943 -8.356284 -0.136652 25 6 0 5.974796 -7.658289 -0.181655 26 6 0 6.947806 -6.787981 -0.226285 27 6 0 7.755437 -5.835897 -0.264725 28 6 0 8.459440 -4.736179 -0.301672 29 6 0 8.982502 -3.602167 -0.334647 30 6 0 9.364121 -2.353783 -0.380344 31 6 0 9.556448 -1.122191 -0.443622 32 6 0 9.609995 0.179580 -0.501625 33 6 0 9.535387 1.423830 -0.524090 34 6 0 9.329369 2.711751 -0.542272 35 6 0 8.984357 3.911582 -0.543455 36 6 0 8.438844 5.097711 -0.501292 37 6 0 7.761906 6.145305 -0.434472 38 6 0 6.913857 7.134397 -0.344416 39 6 0 5.986595 7.965962 -0.250197 40 6 0 4.911972 8.700499 -0.145174 41 6 0 3.801365 9.262763 -0.041313 42 6 0 2.574368 9.696185 0.068860 43 6 0 1.356176 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