acetaldehyde O 1.212008 0.374458 0.000000 C 0.000000 0.462805 0.000000 H -0.486928 1.460337 0.000000 C -0.941279 -0.711815 0.000000 H -0.384684 -1.649523 0.000000 H -1.588387 -0.656210 0.881703 H -1.588387 -0.656210 -0.881703 acetone O 0.000000 0.000000 1.404559 C 0.000000 0.000000 0.184831 C 0.000000 1.286642 -0.616357 C 0.000000 -1.286642 -0.616357 H 0.000000 2.145130 0.055418 H 0.000000 -2.145130 0.055418 H -0.881514 1.320931 -1.265003 H 0.881514 1.320931 -1.265003 H 0.881514 -1.320931 -1.265003 H -0.881514 -1.320931 -1.265003 ethylene C 0.000000 0.000000 0.669575 C 0.000000 0.000000 -0.669575 H 0.000000 0.926294 1.235309 H 0.000000 -0.926294 1.235309 H 0.000000 0.926294 -1.235309 H 0.000000 -0.926294 -1.235309 formaldehyde C 0.000000 0.000000 -0.533319 O 0.000000 0.000000 0.679545 H 0.000000 0.937366 -1.118221 H 0.000000 -0.937366 -1.118221 isobutane C 0.000000 0.000000 1.463400 C 0.000000 0.000000 0.119614 H 0.000000 0.928447 2.027281 H 0.000000 -0.928447 2.027281 C 0.000000 1.276163 -0.680400 H 0.000000 2.156688 -0.032951 H 0.881626 1.321381 -1.330486 H -0.881626 1.321381 -1.330486 C 0.000000 -1.276163 -0.680400 H 0.000000 -2.156688 -0.032951 H -0.881626 -1.321381 -1.330486 H 0.881626 -1.321381 -1.330486 pyrazine C 0.000000 1.133849 0.699678 C 0.000000 1.133849 -0.699678 N 0.000000 0.000000 -1.420331 C 0.000000 -1.133849 -0.699678 C 0.000000 -1.133849 0.699678 N 0.000000 0.000000 1.420331 H 0.000000 2.068862 1.254885 H 0.000000 2.068862 -1.254885 H 0.000000 -2.068862 -1.254885 H 0.000000 -2.068862 1.254885 pyridazine N 0.000000 0.670782 -1.238620 C 0.000000 1.325351 -0.064846 C 0.000000 0.694555 1.184924 C 0.000000 -0.694555 1.184924 C 0.000000 -1.325351 -0.064846 N 0.000000 -0.670782 -1.238620 H 0.000000 1.274441 2.102771 H 0.000000 2.408352 -0.152902 H 0.000000 -1.274441 2.102771 H 0.000000 -2.408352 -0.152902 pyridine N 0.000000 0.000000 1.428332 C 0.000000 0.000000 -1.391651 C 0.000000 1.144923 0.723091 C 0.000000 -1.144923 0.723091 C 0.000000 -1.199476 -0.674912 C 0.000000 1.199476 -0.674912 H 0.000000 0.000000 -2.478143 H 0.000000 2.061946 1.308643 H 0.000000 -2.061946 1.308643 H 0.000000 -2.159346 -1.182856 H 0.000000 2.159346 -1.182856 pyrimidine C 0.000000 0.000000 -1.312458 N 0.000000 1.203128 -0.717845 C 0.000000 1.188178 0.625296 C 0.000000 0.000000 1.356430 C 0.000000 -1.188178 0.625296 N 0.000000 -1.203128 -0.717845 H 0.000000 2.156668 1.120301 H 0.000000 0.000000 -2.399286 H 0.000000 0.000000 2.441125 H 0.000000 -2.156668 1.120301 s-tetrazine C 0.000000 0.000000 1.265707 N 0.000000 1.203065 -0.667089 C 0.000000 0.000000 -1.265707 N 0.000000 -1.203065 0.667089 H 0.000000 0.000000 2.350926 H 0.000000 0.000000 -2.350926 N 0.000000 -1.203065 -0.667089 N 0.000000 1.203065 0.667089 t-butadiene C 0.608308 1.751027 0.000000 C 0.608308 0.403889 0.000000 C -0.608308 -0.403889 0.000000 C -0.608308 -1.751027 0.000000 H 1.533770 2.317122 0.000000 H -0.322818 2.311810 0.000000 H 1.556392 -0.133780 0.000000 H -1.556392 0.133780 0.000000 H 0.322818 -2.311810 0.000000 H -1.533770 -2.317122 0.000000 NH3-F2 N 0.00000000 0.00000000 -2.14998507 H -0.46982601 -0.81376249 -2.53440094 H -0.46982601 0.81376249 -2.53440094 H 0.93965203 0.00000000 -2.53440094 F 0.00000000 0.00000000 3.85001493 F 0.00000000 0.00000000 5.27548409 ammonia geometry #1 N 7 0.0 0.0 0.0 H 1 0.0 1.80000000000000000000 0 H 1 .88334591180671626915 -.51000000009251082641 0 H 1 -.88334591180671626915 -.51000000009251082641 0 ammonia geometry #2 N 7 0.0 0.0 0.0 H 1 0.0 1.90000000000000000000 0 H 1 .88334591180671626915 -.51000000009251082641 0 H 1 -.88334591180671626915 -.51000000009251082641 0 ammonia geometry #3 N 7 0.0 0.0 0.0 H 1 0.0 2.00000000000000000000 0 H 1 .88334591180671626915 -.51000000009251082641 0 H 1 -.88334591180671626915 -.51000000009251082641 0 ammonia geometry #4 N 7 0.0 0.0 0.0 H 1 0.0 2.10000000000000000000 0 H 1 .88334591180671626915 -.51000000009251082641 0 H 1 -.88334591180671626915 -.51000000009251082641 0 ammonia geometry #5 N 7 0.0 0.0 0.0 H 1 0.0 2.20000000000000000000 0 H 1 .88334591180671626915 -.51000000009251082641 0 H 1 -.88334591180671626915 -.51000000009251082641 0 ammonia geometry #6 N 7 0.0 0.0 0.0 H 1 0.0 2.30000000000000000000 0 H 1 .88334591180671626915 -.51000000009251082641 0 H 1 -.88334591180671626915 -.51000000009251082641 0 ammonia geometry #7 N 7 0.0 0.0 0.0 H 1 0.0 2.40000000000000000000 0 H 1 .88334591180671626915 -.51000000009251082641 0 H 1 -.88334591180671626915 -.51000000009251082641 0