diff --git a/Butadien/p_{0,6}/orca.xyz b/Butadien/p_{0,6}/orca.xyz new file mode 100644 index 0000000..bd4aa71 --- /dev/null +++ b/Butadien/p_{0,6}/orca.xyz @@ -0,0 +1,22 @@ +20 +Coordinates from ORCA-job orca E -311.401701952637 + C 3.19627126563153 -0.36078785690199 0.26933758644609 + C 1.96021298613156 0.02283061375251 0.63096916481008 + C 0.72169222894452 -0.09252330640319 -0.22436371024584 + C 0.11409946538257 1.27590971210852 -0.47458041954335 + C -1.20696513762284 1.53870174484447 -0.40428601737048 + C -2.24894452960019 0.48859648797178 -0.11960763353691 + C -1.68293341419534 -0.93085433641868 -0.25960404498466 + C -0.31264074871820 -1.04472418907323 0.41671077787623 + H 4.05751304347875 -0.25165237407211 0.94695163603016 + H 3.39184170566108 -0.80157950643482 -0.72317800322828 + H 1.79993318309935 0.46372940482585 1.63328008940251 + H 1.03497810907232 -0.51674350495154 -1.20834050520565 + H 0.82067855992916 2.08745730273006 -0.71844411436120 + H -1.55807371306207 2.57112814443459 -0.57541115611559 + H -2.65742526702784 0.64208194389701 0.90731505231107 + H -3.11923257862998 0.63114445713464 -0.79701755000241 + H -2.38925034301641 -1.67350339305698 0.16566528662643 + H -1.57704780454724 -1.17724384293764 -1.33914252168776 + H 0.07016985695913 -2.08513340536789 0.37869469728156 + H -0.41487886786988 -0.78683209608138 1.49505038549798 diff --git a/Butadien/p_{0,6}/orca_opt.xyz b/Butadien/p_{0,6}/orca_opt.xyz new file mode 100644 index 0000000..e613b3a --- /dev/null +++ b/Butadien/p_{0,6}/orca_opt.xyz @@ -0,0 +1,22 @@ +20 + + C 3.196271 -0.360788 0.269338 + C 1.960213 0.022831 0.630969 + C 0.721692 -0.092523 -0.224364 + C 0.114099 1.275910 -0.474580 + C -1.206965 1.538702 -0.404286 + C -2.248945 0.488596 -0.119608 + C -1.682933 -0.930854 -0.259604 + C -0.312641 -1.044724 0.416711 + H 4.057513 -0.251652 0.946952 + H 3.391842 -0.801580 -0.723178 + H 1.799933 0.463729 1.633280 + H 1.034978 -0.516744 -1.208341 + H 0.820679 2.087457 -0.718444 + H -1.558074 2.571128 -0.575411 + H -2.657425 0.642082 0.907315 + H -3.119233 0.631144 -0.797018 + H -2.389250 -1.673503 0.165665 + H -1.577048 -1.177244 -1.339143 + H 0.070170 -2.085133 0.378695 + H -0.414879 -0.786832 1.495050 diff --git a/Butadien/p_{0,6}/orca_trj.xyz b/Butadien/p_{0,6}/orca_trj.xyz new file mode 100644 index 0000000..572ca9f --- /dev/null +++ b/Butadien/p_{0,6}/orca_trj.xyz @@ -0,0 +1,220 @@ +20 +Coordinates from ORCA-job orca E -311.381732706209 + C 3.088606 -0.359241 0.314583 + C 1.858366 0.019467 0.632588 + C 0.693751 -0.103599 -0.281774 + C 0.089984 1.213962 -0.559285 + C -1.206854 1.484146 -0.432752 + C -2.176452 0.464280 0.006766 + C -1.605327 -0.905609 -0.385038 + C -0.316643 -0.995827 0.405367 + H 3.878039 -0.234895 1.037666 + H 3.245875 -0.779992 -0.665614 + H 1.638803 0.456602 1.622222 + H 0.990810 -0.650294 -1.210396 + H 0.786630 2.005792 -0.891737 + H -1.500184 2.518048 -0.678669 + H -2.186296 0.441319 1.136296 + H -3.179642 0.623070 -0.404162 + H -2.304992 -1.714361 -0.098843 + H -1.351571 -0.909959 -1.470618 + H 0.042801 -2.031541 0.506741 + H -0.485706 -0.541366 1.416658 +20 +Coordinates from ORCA-job orca E -311.394893697083 + C 3.167291 -0.345848 0.313552 + C 1.917465 0.019509 0.642283 + C 0.717820 -0.109468 -0.259603 + C 0.098974 1.232930 -0.543524 + C -1.219271 1.507927 -0.441661 + C -2.228926 0.481744 -0.018403 + C -1.659347 -0.916137 -0.353321 + C -0.326964 -1.031888 0.406622 + H 3.981607 -0.219164 1.037940 + H 3.345776 -0.771346 -0.683270 + H 1.706737 0.455433 1.636372 + H 1.031735 -0.615381 -1.204350 + H 0.794853 2.024172 -0.873828 + H -1.522628 2.537260 -0.700804 + H -2.311075 0.504540 1.093893 + H -3.225286 0.651378 -0.468634 + H -2.371532 -1.712670 -0.059316 + H -1.453378 -0.959143 -1.443606 + H 0.033767 -2.076119 0.475254 + H -0.477619 -0.657727 1.444402 +20 +Coordinates from ORCA-job orca E -311.398976105403 + C 3.194090 -0.337399 0.308111 + C 1.940173 0.020090 0.645543 + C 0.724365 -0.112092 -0.242220 + C 0.107476 1.244037 -0.529282 + C -1.214392 1.520982 -0.442584 + C -2.243464 0.490580 -0.041729 + C -1.681930 -0.921032 -0.321844 + C -0.330551 -1.050885 0.403952 + H 4.024531 -0.210197 1.019652 + H 3.390239 -0.765659 -0.689492 + H 1.740240 0.456667 1.642447 + H 1.051971 -0.578070 -1.201490 + H 0.805836 2.036004 -0.849723 + H -1.532297 2.547167 -0.695538 + H -2.409887 0.562195 1.057252 + H -3.218731 0.663568 -0.539892 + H -2.398360 -1.704681 -0.003720 + H -1.519821 -1.020158 -1.416659 + H 0.036475 -2.096805 0.431972 + H -0.465967 -0.744310 1.465245 +20 +Coordinates from ORCA-job orca E -311.400938362382 + C 3.199260 -0.334581 0.301540 + C 1.947970 0.021484 0.645813 + C 0.724040 -0.111135 -0.230063 + C 0.114344 1.253095 -0.515888 + C -1.205761 1.529859 -0.437618 + C -2.244114 0.495130 -0.066098 + C -1.690584 -0.922100 -0.289481 + C -0.327360 -1.060382 0.399576 + H 4.043662 -0.208529 0.997742 + H 3.410003 -0.767167 -0.692300 + H 1.759860 0.458079 1.645304 + H 1.059307 -0.543405 -1.202666 + H 0.817321 2.047843 -0.818355 + H -1.540867 2.555457 -0.669398 + H -2.503619 0.614768 1.012157 + H -3.189128 0.663456 -0.623775 + H -2.406708 -1.690404 0.067398 + H -1.572049 -1.087066 -1.383353 + H 0.047438 -2.104784 0.380968 + H -0.443017 -0.809615 1.478496 +20 +Coordinates from ORCA-job orca E -311.401478352883 + C 3.195020 -0.338549 0.294389 + C 1.948511 0.022355 0.643267 + C 0.721781 -0.107015 -0.226524 + C 0.116661 1.259369 -0.505039 + C -1.201555 1.534154 -0.427951 + C -2.241779 0.495564 -0.084397 + C -1.689542 -0.922480 -0.270491 + C -0.320832 -1.059724 0.399118 + H 4.046999 -0.216259 0.981274 + H 3.409581 -0.773679 -0.696818 + H 1.769135 0.457926 1.644773 + H 1.054819 -0.526622 -1.206063 + H 0.823202 2.057668 -0.789383 + H -1.546994 2.561164 -0.637416 + H -2.566484 0.639949 0.973844 + H -3.159392 0.655018 -0.689964 + H -2.402036 -1.678987 0.119332 + H -1.592340 -1.130872 -1.359580 + H 0.058129 -2.101827 0.353883 + H -0.422883 -0.827150 1.483744 +20 +Coordinates from ORCA-job orca E -311.401624035289 + C 3.192784 -0.344683 0.286779 + C 1.950001 0.022526 0.639635 + C 0.720801 -0.102281 -0.226470 + C 0.116765 1.264519 -0.495531 + C -1.201361 1.536381 -0.418380 + C -2.242077 0.494251 -0.097726 + C -1.687318 -0.924468 -0.262412 + C -0.316080 -1.055533 0.402613 + H 4.048642 -0.227118 0.969383 + H 3.404552 -0.780607 -0.704278 + H 1.776877 0.457494 1.642402 + H 1.047800 -0.520940 -1.208679 + H 0.825078 2.066476 -0.764883 + H -1.551069 2.565339 -0.611000 + H -2.606425 0.646909 0.946472 + H -3.139310 0.646265 -0.735837 + H -2.396378 -1.673337 0.148243 + H -1.594479 -1.155432 -1.347228 + H 0.064262 -2.096490 0.350089 + H -0.413067 -0.819269 1.486806 +20 +Coordinates from ORCA-job orca E -311.401680652863 + C 3.193230 -0.351290 0.278955 + C 1.953383 0.022473 0.635681 + C 0.720852 -0.097753 -0.226744 + C 0.116051 1.269494 -0.486368 + C -1.203032 1.537834 -0.410250 + C -2.244320 0.492219 -0.108601 + C -1.685560 -0.927379 -0.259317 + C -0.313391 -1.050767 0.408142 + H 4.051636 -0.238212 0.959238 + H 3.399370 -0.788049 -0.712911 + H 1.785673 0.458270 1.638940 + H 1.041371 -0.519008 -1.209907 + H 0.824778 2.075261 -0.743010 + H -1.554282 2.568644 -0.590159 + H -2.635075 0.646627 0.925458 + H -3.126015 0.638735 -0.769915 + H -2.392298 -1.671260 0.163833 + H -1.589481 -1.170246 -1.340900 + H 0.067484 -2.091387 0.358038 + H -0.410378 -0.804202 1.489795 +20 +Coordinates from ORCA-job orca E -311.401697059203 + C 3.194865 -0.356146 0.273465 + C 1.956874 0.022445 0.632920 + C 0.721328 -0.094851 -0.226254 + C 0.115190 1.272985 -0.479936 + C -1.204952 1.538512 -0.405940 + C -2.246783 0.490425 -0.115095 + C -1.684448 -0.929573 -0.259088 + C -0.312685 -1.047455 0.412822 + H 4.054733 -0.245650 0.952543 + H 3.395765 -0.794234 -0.719065 + H 1.792922 0.460160 1.635963 + H 1.037644 -0.518390 -1.209630 + H 0.823288 2.081650 -0.729008 + H -1.556241 2.570434 -0.579595 + H -2.649742 0.644134 0.914084 + H -3.120626 0.634331 -0.787613 + H -2.390481 -1.671703 0.167801 + H -1.583296 -1.175885 -1.339156 + H 0.068677 -2.088074 0.368499 + H -0.412034 -0.793114 1.492282 +20 +Coordinates from ORCA-job orca E -311.401700719152 + C 3.195902 -0.358839 0.270822 + C 1.958973 0.022575 0.631648 + C 0.721614 -0.093474 -0.225322 + C 0.114569 1.274763 -0.476643 + C -1.206162 1.538675 -0.404670 + C -2.248199 0.489348 -0.117945 + C -1.683683 -0.930483 -0.259442 + C -0.312692 -1.045815 0.415301 + H 4.056543 -0.249256 0.949139 + H 3.393622 -0.798314 -0.721831 + H 1.797139 0.462048 1.634305 + H 1.036055 -0.517726 -1.208919 + H 0.821858 2.085119 -0.722440 + H -1.557255 2.570985 -0.576485 + H -2.654906 0.642668 0.909709 + H -3.119557 0.632404 -0.793894 + H -2.389825 -1.672682 0.166938 + H -1.579463 -1.176924 -1.339117 + H 0.069335 -2.086381 0.374948 + H -0.413872 -0.788687 1.493896 +20 +Coordinates from ORCA-job orca E -311.401701952637 + C 3.196271 -0.360788 0.269338 + C 1.960213 0.022831 0.630969 + C 0.721692 -0.092523 -0.224364 + C 0.114099 1.275910 -0.474580 + C -1.206965 1.538702 -0.404286 + C -2.248945 0.488596 -0.119608 + C -1.682933 -0.930854 -0.259604 + C -0.312641 -1.044724 0.416711 + H 4.057513 -0.251652 0.946952 + H 3.391842 -0.801580 -0.723178 + H 1.799933 0.463729 1.633280 + H 1.034978 -0.516744 -1.208341 + H 0.820679 2.087457 -0.718444 + H -1.558074 2.571128 -0.575411 + H -2.657425 0.642082 0.907315 + H -3.119233 0.631144 -0.797018 + H -2.389250 -1.673503 0.165665 + H -1.577048 -1.177244 -1.339143 + H 0.070170 -2.085133 0.378695 + H -0.414879 -0.786832 1.495050