BSE-PES/Data/scan_N2_VDZ.dat

21 lines
13 KiB
Plaintext
Raw Normal View History

2020-01-22 21:54:44 +01:00
1.5 -108.3737784434 -0.2458592523 -0.283046 -0.000000 -0.283046 0.000000 -0.234278 -0.144020 -0.228114 0.000000 -0.291995 0.000000 -0.240511 -0.027199 -0.269320 0.000000 0.594735 0.594735 0.673766 0.675025 0.675025 0.509397 0.509397 0.537006 0.537006 0.588191 1.067006 1.067006 1.115667 1.115667 1.149440 1.006396 1.006396 1.024835 1.024835 1.149440 0.589859 0.589859 0.664990 0.664990 0.667453 0.502611 0.502611 0.527000 0.527000 0.561860 0.578807 0.578807 0.649225 0.649225 0.691389 0.538482 0.538482 0.562506 0.562506 0.665603 -0.294618 -108.643098 -0.243660 -0.026668 -0.272162 0.000000 0.575540 0.575551 0.645822 0.645831 0.689140 0.538029 0.538036 0.561867 0.561874 0.667157
1.6 -108.6210711761 -0.2563906486 -0.290980 0.000000 -0.290980 0.000000 -0.244254 -0.154437 -0.235345 0.000000 -0.299994 0.000000 -0.249887 -0.029032 -0.279117 0.000000 0.552396 0.552396 0.596477 0.611332 0.611332 0.467804 0.467804 0.510519 0.517253 0.517253 1.030589 1.030589 1.074052 1.104931 1.104931 0.969236 0.969236 1.011217 1.011217 1.074052 0.546957 0.546957 0.588638 0.607298 0.607298 0.460350 0.460350 0.478801 0.506497 0.506497 0.538232 0.538232 0.620006 0.629969 0.629969 0.500445 0.500445 0.543465 0.543465 0.594525 -0.303316 0.000000 -0.253814 -0.029344 -0.282741 0.000000 0.534857 0.534857 0.618052 0.626120 0.626120 0.500004 0.500004 0.542616 0.542616 0.596420
1.7 -108.7822576905 -0.2675238125 -0.298942 0.000000 -0.298942 0.000000 -0.254798 -0.166668 -0.242599 0.000000 -0.308190 0.000000 -0.259799 -0.032721 -0.289388 0.000000 0.510687 0.510687 0.526064 0.542645 0.542645 0.427559 0.427559 0.440079 0.481935 0.481935 0.993636 0.993636 1.003892 1.045864 1.045864 0.932303 0.932303 0.997301 0.997301 1.003892 0.504642 0.504642 0.516402 0.537748 0.537748 0.401511 0.419329 0.419329 0.457256 0.457256 0.498381 0.498381 0.554752 0.573985 0.573985 0.463256 0.463256 0.524499 0.524499 0.529209 -0.311439 0.000000 -0.263777 -0.034176 -0.292999 0.000000 0.494920 0.494920 0.553067 0.572341 0.572341 0.462759 0.462759 0.523318 0.523318 0.531198
1.8 -108.8808170135 -0.2794135625 -0.306976 -0.000000 -0.306976 0.000000 -0.266117 -0.181437 -0.249902 0.000000 -0.316979 0.000000 -0.270835 -0.039374 -0.300672 0.000000 0.462011 0.470258 0.470258 0.480119 0.480119 0.376309 0.389131 0.389131 0.418019 0.418019 0.938724 0.956753 0.956753 0.982950 0.982950 0.896051 0.896051 0.938724 0.938724 0.938724 0.450143 0.463537 0.463537 0.474164 0.474164 0.328829 0.379969 0.379969 0.388467 0.388467 0.460027 0.460027 0.495304 0.516169 0.516169 0.427356 0.427356 0.468992 0.501785 0.501785 -0.319145 0.000000 -0.273803 -0.042196 -0.303135 0.000000 0.456492 0.456492 0.493890 0.514791 0.514791 0.426712 0.426712 0.471052 0.503195 0.503195
1.9 -108.9340462678 -0.2922274220 -0.315134 -0.000000 -0.315134 0.000000 -0.278456 -0.199945 -0.257279 0.000000 -0.325256 0.000000 -0.281846 -0.050456 -0.311735 0.000000 0.403788 0.423250 0.423250 0.431472 0.431472 0.318602 0.352736 0.352736 0.360055 0.360055 0.878319 0.920361 0.920361 0.924412 0.924412 0.860765 0.860765 0.878319 0.878319 0.878319 0.389214 0.415994 0.415994 0.423974 0.423974 0.258947 0.324308 0.324308 0.342426 0.342426 0.423655 0.423655 0.441307 0.463600 0.463600 0.392898 0.392898 0.413107 0.445024 0.445024 -0.327910 0.000000 -0.285494 -0.055942 -0.314833 0.000000 0.419956 0.419956 0.440038 0.462361 0.462361 0.392040 0.392040 0.414883 0.446128 0.446128
2 -108.9547342618 -0.3061411986 -0.323467 0.000000 -0.323467 0.000000 -0.292116 -0.224490 -0.264741 0.000000 -0.334269 0.000000 -0.294024 -0.068619 -0.323875 0.000000 0.350876 0.371545 0.371545 0.394510 0.394510 0.266362 0.307476 0.307476 0.318437 0.318437 0.822429 0.870056 0.870056 0.884742 0.884742 0.822429 0.822429 0.822429 0.822429 0.826608 0.332919 0.362670 0.362670 0.386095 0.386095 0.188548 0.263535 0.263535 0.306677 0.306677 0.389537 0.389537 0.392380 0.415920 0.415920 0.359771 0.359771 0.360410 0.391096 0.391096 -0.337075 0.000000 -0.297849 -0.077201 -0.327127 0.000000 0.385800 0.385800 0.391225 0.414797 0.414797 0.358639 0.358639 0.361607 0.391618 0.391618
2.1 -108.9523408713 -0.3213333194 -0.332024 0.000000 -0.332024 0.000000 -0.307482 -0.261331 -0.272283 0.000000 -0.342912 0.000000 -0.306340 -0.097515 -0.335935 0.000000 0.302774 0.324527 0.324527 0.359431 0.359431 0.219031 0.259753 0.259753 0.286192 0.286192 0.770789 0.819668 0.819668 0.850063 0.850063 0.770789 0.770789 0.770789 0.770789 0.793653 0.280490 0.313617 0.313617 0.349909 0.349909 0.107890 0.204301 0.204301 0.272565 0.272565 0.348131 0.357809 0.357809 0.372757 0.372757 0.309245 0.327653 0.327653 0.338390 0.338390 -0.345770 0.000000 -0.310264 -0.110080 -0.339276 0.000000 0.347034 0.354024 0.354024 0.371676 0.371676 0.309427 0.326160 0.326160 0.337962 0.337962
2.2 -108.9338476209 -0.3379773972 -0.340840 0.000000 -0.340840 0.000000 -0.325081 -0.322403 -0.279869 NaN -0.351552 0.000000 -0.319125 -0.143475 -0.348290 0.000000 0.259023 0.281755 0.281755 0.326208 0.326208 0.176103 0.216398 0.216398 0.255893 0.255893 0.723120 0.773020 0.773020 0.816405 0.816405 0.723120 0.723120 0.723120 0.723120 0.761901 0.231026 0.268247 0.268247 0.315329 0.315329 0.000000 0.142934 0.142934 0.231026 0.239815 0.308178 0.328465 0.328465 0.333752 0.333752 0.256954 0.284382 0.284382 0.295901 0.295901 -0.354329 0.000000 -0.323010 -0.161535 -0.351593 0.000000 0.307254 0.324779 0.324898 0.332821 0.332822 0.255791 0.282734 0.282734 0.294016 0.294152
2.3 -108.9043890180 -0.3562347274 -0.349939 -0.000000 -0.349939 0.000000 -0.345712 -0.354718 -0.287424 NaN -0.360987 0.000000 -0.333293 -0.218034 -0.361815 0.000000 0.219203 0.242824 0.242824 0.294770 0.294770 0.137121 0.176976 0.176976 0.219203 0.227394 0.679147 0.729880 0.729880 0.783788 0.783788 0.679147 0.679147 0.679147 0.679147 0.731307 0.183299 0.225935 0.225935 0.282201 0.282201 0.000000 0.065002 0.065002 0.183299 0.208040 0.272155 0.298539 0.298539 0.301449 0.301449 0.198435 0.224346 0.224346 0.250200 0.263466 -0.363564 0.000000 -0.337018 -0.242791 -0.364969 0.000000 0.271216 0.297607 0.297607 0.297811 0.297811 0.194899 0.220549 0.220549 0.246045 0.261013
2.4 -108.8677280171 -0.3762479296 -0.359327 -0.000000 -0.359327 0.000000 -0.370825 -0.383619 -0.294810 NaN -0.369971 0.000000 -0.347537 -0.349578 -0.375158 0.000000 0.182936 0.207372 0.207372 0.265023 0.265023 0.101684 0.141099 0.141099 0.182936 0.200538 0.638604 0.690017 0.690017 0.752200 0.752200 0.638604 0.638604 0.638604 0.638604 0.701813 0.135169 0.185949 0.185949 0.250328 0.250328 0.000000 0.000000 0.000000 0.135169 0.176702 0.239722 0.266790 0.266790 0.276654 0.276654 0.118700 0.145882 0.145882 0.172354 0.228768 -0.373001 0.000000 -0.351771 -0.385190 -0.378882 0.000000 0.238732 0.265819 0.265819 0.272989 0.272989 0.110256 0.138279 0.138279 0.165154 0.225741
2.5 -108.8266126231 -0.3981358735 -0.368998 -0.000000 -0.368998 0.000000 -0.404140 -0.360268 -0.301787 NaN -0.379363 0.000000 -0.362794 -0.641551 -0.389342 NaN 0.149888 0.175070 0.175070 0.236876 0.236876 0.069437 0.108423 0.108423 0.149888 0.175177 0.601238 0.653207 0.653207 0.721622 0.721622 0.601238 0.601238 0.601238 0.601238 0.673361 0.080704 0.147288 0.147288 0.219471 0.219471 0.000000 0.000000 0.000000 0.080704 0.145004 0.210558 0.238195 0.238195 0.253919 0.253919 0.000000 0.000000 0.000000 0.000000 0.189317 -0.383685 0.000000 -0.368238 -0.663980 -0.394375 NaN 0.209434 0.237110 0.237110 0.250161 0.250161 0.000000 0.000000 0.000000 0.000000 0.185402
2.6 -108.7830395622 -0.4219900138 -0.378929 -0.000000 -0.378929 0.000000 -0.457272 -0.360781 NaN NaN -0.388659 0.000000 -0.378487 -0.678666 -0.403717 NaN 0.119757 0.145628 0.145628 0.210247 0.210247 0.040064 0.078643 0.078643 0.119757 0.151182 0.566810 0.619237 0.619237 0.692039 0.692039 0.566810 0.566810 0.566810 0.566810 0.645912 0.000000 0.108177 0.108177 0.189337 0.189337 0.000000 0.000000 0.000000 0.000000 0.111496 0.184372 0.212463 0.212463 0.233082 0.233082 0.000000 0.000000 0.000000 0.000000 0.139571 -0.393495 0.000000 -0.384382 -0.703800 -0.409279 NaN 0.183180 0.211341 0.211341 0.229318 0.229318 0.000000 0.000000 0.000000 0.000000 0.134987
2.7 -108.7384446605 -0.4478722692 -0.389088 0.000000 -0.389088 0.000000 -0.481944 -0.335587 NaN NaN -0.399266 0.000000 -0.396140 -0.782707 -0.419602 NaN 0.092276 0.118783 0.118783 0.185062 0.185062 0.013288 0.051489 0.051489 0.092276 0.128447 0.535100 0.587902 0.587902 0.663443 0.663443 0.535100 0.535100 0.535100 0.535100 0.619442 0.000000 0.063527 0.063527 0.159523 0.159523 0.000000 0.000000 0.000000 0.000000 0.072359 0.160891 0.189313 0.189313 0.213972 0.213972 0.000000 0.000000 0.000000 0.000000 0.064512 -0.402080 0.000000 -0.399930 -0.804854 -0.423197 NaN 0.159640 0.188182 0.188182 0.210461 0.210461 0.000000 0.000000 0.000000 0.000000 0.060352
2.8 -108.6938433544 -0.4758150633 -0.399434 0.000000 -0.399434 0.000000 -0.532393 -0.353405 NaN NaN -0.408754 0.000000 -0.413286 -0.948362 -0.434607 NaN 0.067204 0.094300 0.094300 0.161258 0.161258 -0.011139 0.026718 0.026718 0.067204 0.106878 0.505901 0.559011 0.559011 0.635828 0.635828 0.505901 0.505901 0.505901 0.505901 0.593938 0.000000 0.000000 0.000000 0.129382 0.129382 0.000000 0.000000 0.000000 0.000000 0.000000 0.139864 0.168496 0.168496 0.196430 0.196430 0.000000 0.000000 0.000000 0.000000 0.000000 3.927536 0.000000 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN
2.9 -108.6499336289 -0.5058233706 -0.409919 0.000000 -0.409919 0.000000 -0.527615 -0.310921 NaN NaN -0.418984 0.000000 -0.431691 -1.088962 -0.450663 NaN 0.044325 0.071966 0.071966 0.138772 0.138772 -0.033439 0.004113 0.004113 0.044325 0.086398 0.479020 0.532383 0.532383 0.609185 0.609185 0.479020 0.479020 0.479020 0.479020 0.569395 0.000000 0.000000 0.000000 0.097638 0.097638 0.000000 0.000000 0.000000 0.000000 0.000000 0.121061 0.149770 0.149770 0.180263 0.180263 0.000000 0.000000 0.000000 0.000000 0.000000 -0.422850 0.000000 -0.436108 -1.100937 -0.455577 NaN 0.119419 0.148384 0.148384 0.176768 0.176773 0.000000 0.000000 0.000000 0.000000 0.000000
3 -108.6071806938 -0.5378783637 -0.420496 0.000000 -0.420496 0.000000 -0.535433 -0.288249 NaN NaN -0.428832 0.000000 -0.450407 -1.127790 -0.466458 NaN 0.023439 0.051585 0.051585 0.117537 0.117537 -0.053811 -0.016524 -0.016524 0.023439 0.066935 0.454275 0.507844 0.507844 0.583500 0.583500 0.454275 0.454275 0.454275 0.454275 0.545806 0.000000 0.000000 0.000000 0.060604 0.060604 0.000000 0.000000 0.000000 0.000000 0.000000 0.104264 0.132916 0.132916 0.165314 0.165314 0.000000 0.000000 0.000000 0.000000 0.000000 -0.433295 0.000000 -0.455143 -1.138152 -0.472208 NaN 0.102378 0.131394 0.131394 0.161791 0.161791 0.000000 0.000000 0.000000 0.000000 0.000000
3.1 -108.0891173023 -0.2668926605 -0.318940 0.000000 -0.318940 0.000000 0.109602 0.309353 NaN NaN -0.333289 0.000000 0.021238 0.277583 NaN NaN -0.280204 -0.209670 -0.157559 -0.017009 0.120690 -0.340171 -0.263871 -0.233076 -0.053353 -0.042762 0.198880 0.260761 0.343935 0.401485 0.540850 0.171056 0.225732 0.314092 0.371950 0.426626 0.000000 0.000000 0.000000 0.000000 0.119670 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.062733 0.000000 0.000000 0.000000 0.000000 0.000000 -0.337571 0.000000 0.016604 0.273836 NaN NaN 0.000000 0.000000 0.000000 0.000000 0.052096 0.000000 0.000000 0.000000 0.000000 0.000000
3.2 -108.1249129093 -0.2685914855 -0.319283 -0.000000 -0.319283 0.000000 0.074242 0.284059 NaN NaN -0.333076 0.000000 -0.016853 0.262959 NaN NaN -0.247371 -0.190437 -0.140217 -0.016756 0.107659 -0.307723 -0.243453 -0.216267 -0.058899 -0.052529 0.232016 0.277793 0.364005 0.396897 0.524165 0.204501 0.243137 0.334862 0.367806 0.406442 0.000000 0.000000 0.000000 0.000000 0.106523 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.064778 0.000000 0.000000 0.000000 0.000000 0.000000 -0.338184 0.000000 -0.020400 0.260453 NaN NaN 0.000000 0.000000 0.000000 0.000000 0.054570 0.000000 0.000000 0.000000 0.000000 0.000000
3.3 -108.1544561487 -0.2709971871 -0.320117 0.000000 -0.320117 0.000000 0.042937 0.262089 NaN NaN -0.333321 0.000000 -0.052044 0.253506 NaN NaN -0.218614 -0.173493 -0.125311 -0.016536 0.095903 -0.279551 -0.225412 -0.201837 -0.073784 -0.051817 0.261235 0.292175 0.381374 0.392734 0.509005 0.234084 0.257886 0.352928 0.364037 0.387838 0.000000 0.000000 0.000000 0.000000 0.094632 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.066178 0.000000 0.000000 0.000000 0.000000 0.000000 -0.338718 0.000000 -0.054117 0.250898 NaN NaN 0.000000 0.000000 0.000000 0.000000 0.056169 0.000000 0.000000 0.000000 0.000000 0.000000
3.4 -108.1786892199 -0.2739775975 -0.321331 -0.000000 -0.321331 0.000000 0.015229 0.243050 NaN NaN -0.334049 0.000000 -0.084854 0.248851 NaN NaN -0.193501 -0.158554 -0.112524 -0.016346 0.085284 -0.255192 -0.209465 -0.189464 -0.087532 -0.051207 0.287079 0.304309 0.388933 0.396422 0.495195 0.260301 0.270368 0.360585 0.368669 0.370651 0.000000 0.000000 0.000000 0.000000 0.083856 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 0.067038 0.000000 0.000000 0.000000 0.000000 0.000000 -0.339334 0.000000 -0.085205 0.244983 NaN NaN 0.000000 0.000000 0.000000 0.000000 0.057207 0.000000 0.000000 0.000000 0.000000 0.000000