====================================================================== Optimized structures of 2, 2-open, 3, TS, 2-dimer, and pyridine (nuclear XYZ coordinates in angstroms) ====================================================================== # PBE1PBE def2TZVP EmpiricalDispersion=GD4 Int(Grid=SuperFine) SCRF(SMD,Solvent=Benzene) Structure 2 0,1 C -1.620189 -0.662524 -2.545962 C -0.620116 -0.740030 -1.580678 C 0.658047 -1.205922 -1.942504 C 0.875162 -1.557533 -3.272462 C -0.121827 -1.459936 -4.230340 C -1.379154 -1.016252 -3.863905 P -0.942473 -0.117114 0.100524 Pd 0.420665 1.638795 0.396067 C -0.818806 2.795445 1.542218 C 1.789276 -1.456565 -1.007168 C 2.553136 -0.429030 -0.417215 C 3.697088 -0.788532 0.304984 C 4.039437 -2.114233 0.505060 C 3.259755 -3.124681 -0.032440 C 2.156050 -2.780545 -0.797126 N 2.164544 0.890251 -0.615003 C 2.567387 1.837007 0.255590 C 2.087686 3.149762 0.142473 C 2.411954 4.133515 1.221440 C -0.604740 -1.519760 1.194032 C -0.890508 -2.829458 0.816567 C -0.620690 -3.875937 1.682007 C -0.059002 -3.621738 2.925907 C 0.229903 -2.319653 3.304868 C -0.041765 -1.270053 2.441079 C -2.736302 0.140585 0.180316 C -3.616561 -0.794046 0.715551 C -4.978636 -0.533083 0.742421 C -5.471167 0.658207 0.232053 C -4.597173 1.597987 -0.296796 C -3.236106 1.345008 -0.312884 C 1.718198 3.739926 -1.188852 H 3.516864 -4.166269 0.119142 H 4.929235 -2.354674 1.077099 H 4.341936 -0.013376 0.700720 H 1.858938 -1.916462 -3.553497 H 0.087247 -1.737443 -5.257396 H -2.175728 -0.944241 -4.595679 H -2.608545 -0.320812 -2.265380 H 1.550407 4.769183 1.446196 H 3.224972 4.801106 0.908721 H 2.712810 3.639472 2.147843 H 0.835006 4.379794 -1.115382 H 1.532650 2.970662 -1.938161 H 2.541155 4.374070 -1.547021 H -0.245162 3.148037 2.406854 H -1.717297 2.291869 1.904336 H -1.126967 3.670043 0.956584 H 0.194658 -0.248713 2.721229 H 0.676556 -2.120137 4.272223 H 0.160896 -4.443414 3.598401 H -0.839362 -4.894523 1.381607 H -1.310514 -3.031048 -0.162855 H -2.547523 2.087055 -0.702792 H -4.975268 2.536462 -0.686142 H -6.536321 0.859702 0.254933 H -5.656714 -1.265258 1.166278 H -3.241799 -1.726097 1.120587 H 3.117813 1.567734 1.160090 H 1.552702 -3.559908 -1.249888 ---------------------------------------------------------------------- # PBE1PBE def2TZVP EmpiricalDispersion=GD4 Int(Grid=SuperFine) SCRF(SMD,Solvent=Benzene) Structure 2-open 0,1 Pd -0.022967 0.701499 1.774289 P 0.758492 -0.337639 0.041936 N -1.736818 1.378435 0.874808 C -1.334013 4.779598 -0.711344 C -3.988188 -1.543680 0.983534 C -3.311548 -0.389258 1.338277 C -3.828471 -2.082379 -0.284346 C -2.447064 0.252407 0.448774 C -1.809091 2.491693 0.078671 C -1.106638 3.634145 0.219144 C -2.969796 -1.462149 -1.178107 C -2.265529 -0.314461 -0.829829 C -0.081830 3.833716 1.284686 C -1.748281 0.712580 -3.021072 C -1.291004 0.250870 -1.792591 C -0.336084 -4.090422 1.175474 C 5.312502 0.018553 -0.441664 C 4.699536 -1.195861 -0.706463 C 4.550754 1.102015 -0.024497 C 3.325447 -1.329809 -0.567295 C 3.182046 0.967301 0.128185 C 2.558409 -0.246529 -0.154138 C 0.949604 0.846352 -2.475898 C 0.469923 1.321690 -3.687141 C 0.319387 -2.803157 -1.194492 C -0.012669 -4.147159 -1.205246 C 0.329955 -2.096205 0.006558 C 0.089372 0.305193 -1.526215 C 1.521597 0.081255 2.954599 C -0.341698 -4.791513 -0.020473 C -0.882837 1.244830 -3.964409 C -0.001534 -2.745483 1.190288 H -4.651342 -2.018910 1.698389 H -3.445026 0.053427 2.319196 H -2.096000 4.545371 -1.458653 H -0.416508 5.053312 -1.249312 H -1.654523 5.682192 -0.173932 H -2.553262 2.459915 -0.718313 H -4.357420 -2.982990 -0.573287 H -2.812258 0.667051 -3.226067 H -0.065409 4.877085 1.619727 H -2.809450 -1.894571 -2.160216 H 0.934709 3.597752 0.945373 H -0.603324 -4.588284 2.100475 H -0.013907 -2.183981 2.117589 H -0.278930 3.205383 2.165418 H 1.054262 -0.196427 3.910446 H 6.386433 0.120111 -0.550779 H 5.291655 -2.047749 -1.021205 H 5.026452 2.051237 0.194282 H 2.856362 -2.284077 -0.773108 H 2.013030 0.888965 -2.277986 H 2.586196 1.803961 0.477588 H 1.158720 1.742882 -4.410352 H 0.556169 -2.298084 -2.124235 H -0.023914 -4.691531 -2.142822 H 2.147936 -0.751219 2.627123 H 2.174429 0.947263 3.119646 H -0.611237 -5.841707 -0.032207 H -1.270586 1.605410 -4.910598 ---------------------------------------------------------------------- # PBE1PBE def2TZVP EmpiricalDispersion=GD4 Int(Grid=SuperFine) SCRF(SMD,Solvent=Benzene) Structure 3 0,1 C -1.387896 0.520510 2.707298 C -2.069158 0.243044 3.882602 C -3.360638 -0.257493 3.834886 C -3.972410 -0.483945 2.609097 C -3.293810 -0.209229 1.434338 C -1.997697 0.301289 1.477503 P -1.076949 0.661812 -0.042498 C -1.858505 2.139938 -0.757936 C -1.191648 2.770649 -1.807248 C -1.734338 3.891514 -2.410845 C -2.941809 4.407349 -1.958785 C -3.600756 3.795401 -0.904645 C -3.064319 2.662912 -0.307482 Pd 1.107528 0.907665 0.248592 C 0.777962 2.813685 0.926646 N 3.245474 1.199900 0.347075 C 3.816776 2.404732 0.386301 C 5.187561 2.581685 0.400152 C 6.007097 1.465724 0.377936 C 5.416332 0.215087 0.333200 C 4.036631 0.124168 0.313397 N 1.383006 -1.109273 -0.293342 C 0.693026 -1.885680 0.625024 C -0.608119 -2.380768 0.387569 C -1.252862 -3.136393 1.360731 C -0.671630 -3.378139 2.594766 C 0.580468 -2.839847 2.860608 C 1.247886 -2.113382 1.892615 C -1.336983 -2.021737 -0.845116 C -1.824313 -3.019857 -1.680121 C -2.526563 -2.716816 -2.835745 C -2.756985 -1.394531 -3.170760 C -2.305937 -0.385218 -2.332596 C -1.603436 -0.679603 -1.169124 C 1.423860 -1.451443 -1.627261 C 1.567540 -2.664437 -2.196225 C 1.722675 -3.936868 -1.429277 C 1.542694 -2.797864 -3.684954 H -4.979025 -0.884828 2.568529 H -2.254661 -3.500463 1.156068 H -1.197907 -3.957083 3.344357 H -3.890306 -0.481824 4.754099 H -2.885690 -3.515386 -3.475430 H -3.766553 -0.408303 0.478998 H -1.626624 -4.053726 -1.420359 H -3.298808 -1.140515 -4.074652 H 0.790116 -4.515962 -1.380399 H 1.046791 -2.998491 3.827455 H -2.522439 0.643940 -2.588303 H -1.583201 0.407845 4.837469 H 5.596377 3.584056 0.428295 H 3.148601 3.255166 0.410149 H 1.435695 2.978613 1.788351 H 7.086103 1.570496 0.390893 H 1.031966 3.532021 0.138369 H -0.243600 3.036592 1.243593 H 1.398209 -0.597708 -2.305815 H -1.209083 4.370413 -3.229539 H 6.009802 -0.690394 0.307383 H -0.236598 2.379588 -2.143041 H 1.466524 -1.824043 -4.175650 H -3.363250 5.291412 -2.424057 H 3.512533 -0.823007 0.246657 H 2.441462 -3.301757 -4.064962 H 2.236111 -1.714850 2.094663 H -0.370421 0.893769 2.735232 H -4.538143 4.200296 -0.539974 H 0.687933 -3.400183 -4.022704 H 2.462087 -4.584860 -1.914844 H -3.586648 2.195379 0.517994 H 2.047047 -3.766982 -0.401986 ---------------------------------------------------------------------- # PBE1PBE def2TZVP EmpiricalDispersion=GD4 Int(Grid=SuperFine) SCRF(SMD,Solvent=Benzene) TS structure 0,1 C -0.445589 3.348516 -1.482210 C -0.193979 2.002729 -1.701928 C -1.271816 1.092949 -1.824978 C -2.569328 1.624306 -1.817134 C -2.797046 2.974573 -1.605924 C -1.740198 3.847940 -1.410049 C 1.205504 1.577494 -1.968003 C 1.977782 0.709099 -1.174749 C 3.292770 0.434909 -1.543326 C 3.858666 0.993142 -2.678302 C 3.107298 1.850668 -3.460072 C 1.800252 2.134556 -3.098860 P 1.291945 -0.084650 0.314334 Pd -0.558016 -1.173221 -0.086066 C -1.921516 -1.194979 -2.063585 C -1.632316 -2.520828 -2.223400 C -2.727899 -3.535198 -2.191041 N -0.947836 -0.242598 -1.964762 C 1.066621 1.281256 1.491710 C 0.241745 1.067037 2.593672 C 0.051679 2.069633 3.529899 C 0.673392 3.300030 3.366126 C 1.491992 3.520539 2.268690 C 1.692637 2.513976 1.336090 C 2.688812 -1.025722 0.994209 C 2.891729 -2.321609 0.525028 C 3.964131 -3.070118 0.978966 C 4.833721 -2.536555 1.920834 C 4.627646 -1.253159 2.403222 C 3.560490 -0.497159 1.939893 N -2.840359 -0.609346 0.860684 C -3.738549 -1.538607 1.172960 C -4.863748 -1.276939 1.936797 C -5.060347 0.013333 2.403068 C -4.126115 0.984555 2.084687 C -3.034001 0.627324 1.309859 C -0.328332 -2.451386 1.496828 C -0.285955 -3.020351 -2.645315 H -1.913113 4.903347 -1.236129 H -3.817843 3.343055 -1.591888 H -3.420030 0.972450 -1.967669 H 1.204586 2.800033 -3.713442 H 3.530786 2.298549 -4.352200 H 4.883321 0.756455 -2.941569 H 3.893586 -0.225368 -0.931673 H -2.524386 -4.322402 -1.455571 H -2.822557 -4.040609 -3.160847 H -3.693820 -3.086213 -1.948609 H 0.096647 -3.794125 -1.972091 H 0.441607 -2.211115 -2.701179 H -0.364821 -3.486653 -3.637066 H -1.172119 -2.322341 2.181907 H 0.597100 -2.383163 2.070391 H -0.380417 -3.459275 1.062478 H -0.258967 0.111511 2.704818 H -0.592832 1.893557 4.383893 H 0.515442 4.089456 4.092591 H 1.976090 4.481492 2.134829 H 2.334089 2.690941 0.480777 H 2.194157 -2.739841 -0.193172 H 4.115595 -4.076711 0.605829 H 5.668095 -3.125829 2.284616 H 5.299985 -0.835646 3.144360 H 3.407847 0.506439 2.319006 H -2.968505 -0.933965 -1.908222 H 0.397667 4.024281 -1.383271 H -2.286471 1.362250 1.034708 H -4.234938 2.007122 2.425371 H -5.928414 0.256816 3.005553 H -5.566697 -2.070738 2.159245 H -3.544562 -2.537921 0.794869 ---------------------------------------------------------------------- # PBE1PBE def2TZVP EmpiricalDispersion=GD4 Int(Grid=SuperFine) SCRF(SMD,Solvent=Benzene) 2-dimer (C2) 0,1 Pd -0.829470 1.326710 0.062900 Pd 0.829470 -1.326710 0.062900 P -0.468367 3.508749 0.165831 P 0.468367 -3.508749 0.165831 N 1.303574 0.782592 0.144557 N -1.303574 -0.782592 0.144557 C 2.316555 3.640347 0.154903 C -2.316555 -3.640347 0.154903 C 2.249174 -5.583672 0.903021 C -2.249174 5.583672 0.903021 C 3.529492 4.183800 0.564875 C -3.529492 -4.183800 0.564875 C 1.146792 4.040480 0.818444 C -1.146792 -4.040480 0.818444 C -4.359752 -1.011817 0.916385 C 4.359752 1.011817 0.916385 C 1.652784 -4.374602 1.238730 C -1.652784 4.374602 1.238730 C -1.877165 -0.986408 1.412564 C 1.877165 0.986408 1.412564 C 3.140633 -6.188758 1.778182 C -3.140633 6.188758 1.778182 C -3.157259 -1.086740 1.797266 C 3.157259 1.086740 1.797266 C 3.607505 5.041136 1.650360 C -3.607505 -5.041136 1.650360 C 1.232792 4.894425 1.912671 C -1.232792 -4.894425 1.912671 C -1.966750 3.773308 2.456436 C 1.966750 -3.773308 2.456436 C 2.457873 5.381272 2.341976 C -2.457873 -5.381272 2.341976 C 3.435427 -5.594844 2.995039 C -3.435427 5.594844 2.995039 C 2.845505 -4.384234 3.333842 C -2.845505 4.384234 3.333842 C -3.462111 -1.279967 3.249335 C 3.462111 1.279967 3.249335 C 2.805613 -1.779425 -0.113755 C -2.805613 1.779425 -0.113755 C 2.285517 2.748841 -1.027125 C -2.285517 -2.748841 -1.027125 C 1.806580 1.418322 -0.998359 C -1.806580 -1.418322 -0.998359 C -0.531138 4.357756 -1.438351 C 0.531138 -4.357756 -1.438351 C 0.026129 5.623473 -1.610096 C -0.026129 -5.623473 -1.610096 C -2.718925 -3.292262 -2.234509 C 2.718925 3.292262 -2.234509 C 1.740495 0.735296 -2.219982 C -1.740495 -0.735296 -2.219982 C -1.114457 3.715217 -2.524815 C 1.114457 -3.715217 -2.524815 C -0.008571 6.237693 -2.850597 C 0.008571 -6.237693 -2.850597 C 2.659175 2.593002 -3.426445 C -2.659175 -2.593002 -3.426445 C 2.146682 1.304563 -3.410262 C -2.146682 -1.304563 -3.410262 C -1.146792 4.330854 -3.766376 C 1.146792 -4.330854 -3.766376 C -0.594764 5.591623 -3.930667 C 0.594764 -5.591623 -3.930667 H 4.428482 3.909279 0.026000 H -4.428482 -3.909279 0.026000 H -3.254358 1.649476 0.873510 H 3.254358 -1.649476 0.873510 H 5.000965 1.888365 1.061233 H -5.000965 -1.888365 1.061233 H 3.607641 -7.127941 1.503493 H -3.607641 7.127941 1.503493 H -4.968240 -0.141121 1.185908 H 4.968240 0.141121 1.185908 H 1.132585 0.996925 2.206303 H -1.132585 -0.996925 2.206303 H 4.569181 5.437802 1.956751 H -4.569181 -5.437802 1.956751 H 0.332019 5.202436 2.428096 H -0.332019 -5.202436 2.428096 H -1.526164 2.813655 2.707158 H 1.526164 -2.813655 2.707158 H 4.132562 -6.069071 3.676753 H -4.132562 6.069071 3.676753 H 2.504902 6.042591 3.199646 H -2.504902 -6.042591 3.199646 H 3.983321 2.229635 3.421743 H -3.983321 -2.229635 3.421743 H -4.125069 -0.489771 3.623972 H 4.125069 0.489771 3.623972 H -2.556219 -1.282213 3.859572 H 2.556219 1.282213 3.859572 H 3.080843 -3.908348 4.279139 H -3.080843 3.908348 4.279139 H 4.122396 0.933944 -0.142139 H -4.122396 -0.933944 -0.142139 H -2.028591 6.054521 -0.047243 H 2.028591 -6.054521 -0.047243 H 3.046549 -2.784837 -0.466754 H -3.046549 2.784837 -0.466754 H 0.504798 6.123051 -0.775236 H -0.504798 -6.123051 -0.775236 H -3.238121 1.056576 -0.808734 H 3.238121 -1.056576 -0.808734 H -3.079511 -4.315443 -2.230654 H 3.079511 4.315443 -2.230654 H 1.353059 -0.278095 -2.206315 H -1.353059 0.278095 -2.206315 H -1.528113 2.722147 -2.393761 H 1.528113 -2.722147 -2.393761 H 0.431170 7.220681 -2.977289 H -0.431170 -7.220681 -2.977289 H 2.991240 3.052423 -4.349698 H -2.991240 -3.052423 -4.349698 H 2.070732 0.730773 -4.327747 H -2.070732 -0.730773 -4.327747 H -1.595964 3.817809 -4.609110 H 1.595964 -3.817809 -4.609110 H -0.613332 6.070297 -4.903486 H 0.613332 -6.070297 -4.903486 ---------------------------------------------------------------------- # PBE1PBE def2TZVP EmpiricalDispersion=GD4 Int(Grid=SuperFine) SCRF(SMD,Solvent=Benzene) Pyridine (C2v) 0,1 C 0.000000 0.000000 -1.375073 C 0.000000 1.191119 -0.667696 C 0.000000 1.136303 0.718162 N 0.000000 0.000000 1.407512 C 0.000000 -1.136303 0.718162 C 0.000000 -1.191119 -0.667696 H 0.000000 -2.147964 -1.176030 H 0.000000 -2.052998 1.301889 H 0.000000 2.052998 1.301889 H 0.000000 2.147964 -1.176030 H 0.000000 0.000000 -2.459462