diff --git a/structures/README.md b/structures/README.md index 7fe73e6..aeeb8b8 100755 --- a/structures/README.md +++ b/structures/README.md @@ -1,4 +1,5 @@ -This dataset contains the optimized (and most stable) structures of the nitroxides, as XYZ files. +This dataset contains the optimized structures of the nitroxides, as XYZ files. +Each structure is the most stable among all tested possibilities. They are organized as `{solvent}/{complexation_state}/mol_{n}/mol_{n}_{state}.xyz`, where: @@ -7,5 +8,5 @@ They are organized as `{solvent}/{complexation_state}/mol_{n}/mol_{n}_{state}.xy - `{n}`: the index of the nitroxide, as defined in Fig. 7, - `{state}`: redox state of the nitroxide (`ox`, `rad`, `red`). -The title of the XYZ file is the final SCF energy, as computed at the wB97X-D/6-311+G* level in Gaussian 16C01. +The title of the XYZ file is the final SCF energy, as computed at the wB97X-D/6-311+G* level in Gaussian 16 (C01). diff --git a/structures/acetonitrile/BF4.xyz b/structures/acetonitrile/BF4.xyz index 3e7748f..e30297c 100755 --- a/structures/acetonitrile/BF4.xyz +++ b/structures/acetonitrile/BF4.xyz @@ -1,5 +1,5 @@ 5 - +Total Energy R -4.246444196950104E+02 B 0.00011086 -0.00005071 -0.00002861 F -0.23014579 0.30913561 1.35712644 F 1.32861215 -0.44646865 -0.16192416 diff --git a/structures/acetonitrile/NMe4.xyz b/structures/acetonitrile/NMe4.xyz index 8a3f46c..969986e 100755 --- a/structures/acetonitrile/NMe4.xyz +++ b/structures/acetonitrile/NMe4.xyz @@ -1,5 +1,5 @@ 17 - +Total Energy R -2.142406767711811E+02 N 0.00000000 0.00000000 0.00000000 C 0.86117157 0.86117157 0.86117157 C -0.86117157 -0.86117157 0.86117157 diff --git a/structures/acetonitrile/nitroxide_ACs/mol_02/mol_02_cation_rev.xyz b/structures/acetonitrile/nitroxide_ACs/mol_02/mol_02_cation.xyz similarity index 100% rename from structures/acetonitrile/nitroxide_ACs/mol_02/mol_02_cation_rev.xyz rename to structures/acetonitrile/nitroxide_ACs/mol_02/mol_02_cation.xyz diff --git a/structures/acetonitrile/nitroxide_ACs/mol_04/mol_04_cation_rev.xyz b/structures/acetonitrile/nitroxide_ACs/mol_04/mol_04_cation.xyz similarity index 100% rename from structures/acetonitrile/nitroxide_ACs/mol_04/mol_04_cation_rev.xyz rename to structures/acetonitrile/nitroxide_ACs/mol_04/mol_04_cation.xyz diff --git a/structures/acetonitrile/nitroxide_ACs/mol_06/mol_06_cation_rev.xyz b/structures/acetonitrile/nitroxide_ACs/mol_06/mol_06_cation.xyz similarity index 100% rename from structures/acetonitrile/nitroxide_ACs/mol_06/mol_06_cation_rev.xyz rename to structures/acetonitrile/nitroxide_ACs/mol_06/mol_06_cation.xyz diff --git a/structures/acetonitrile/nitroxide_ACs/mol_15/mol_15_anion.xyz b/structures/acetonitrile/nitroxide_ACs/mol_15/mol_15_anion.xyz index 0a33f02..49889d4 100755 --- a/structures/acetonitrile/nitroxide_ACs/mol_15/mol_15_anion.xyz +++ b/structures/acetonitrile/nitroxide_ACs/mol_15/mol_15_anion.xyz @@ -1,54 +1,54 @@ 51 -Total Energy R -1.271961824114178E+03 -C -1.71184331 -1.88545257 -1.02446168 -C -0.78508551 -1.08450304 -1.95512235 -C -1.79646234 -3.31396872 -1.56008145 -N -1.30212906 -1.93141036 0.39258123 -O 0.04754087 -2.22807379 0.57648701 -C -1.72014146 -0.67953765 1.06945253 -C -2.00810358 -0.99537382 2.53873105 -C -0.66610004 0.43956484 1.03966889 -C -3.05367111 -0.32657055 0.31688790 -C -3.16174237 1.13934331 -0.00358068 -O -2.92747166 1.66885292 -1.06444205 -O -3.56853678 1.85354727 1.06116227 -C -3.09710846 -1.23796916 -0.92257169 -H 0.24123795 -1.44365921 -1.85959735 -H -0.79924145 -0.01392918 -1.74624896 -H -1.09876425 -1.21472258 -2.99681175 -H -0.80197803 -3.76948363 -1.59358105 -H -2.21205041 -3.33319290 -2.57372191 -H -2.43164813 -3.93165819 -0.91699778 -H -1.09573508 -1.34675314 3.03036823 -H -2.76596269 -1.77992574 2.62535239 -H -2.36482094 -0.11058561 3.07657383 -H 0.25424629 0.06117774 1.48452535 -H -0.99921902 1.30041098 1.62667552 -H -0.42835030 0.78915101 0.03624136 -H -3.89081420 -0.55190424 0.98046058 -H -3.57574844 2.79144403 0.81722209 -H -3.35257978 -0.68467421 -1.82860158 -H -3.86281049 -2.00469212 -0.77809148 -N 3.27129887 -1.64322287 0.18854057 -C 2.81401584 -2.85908684 -0.54621945 -C 2.88240839 -1.76984191 1.62402223 -C 4.74473644 -1.49569463 0.06927715 -C 2.58997673 -0.44693554 -0.38723019 -H 1.79508394 -1.88179018 1.65788587 -H 3.31288136 -3.72885555 -0.11910994 -H 1.72867265 -2.92302790 -0.42179742 -H 3.08788302 -2.75148938 -1.59557460 -H 2.86242011 -0.36386847 -1.43858440 -H 1.51865370 -0.60597866 -0.26851958 -H 2.91794136 0.43640013 0.15660303 -H 5.22325433 -2.37642303 0.49545810 -H 5.00496391 -1.40188749 -0.98422773 -H 5.05370203 -0.60271992 0.61110847 -H 3.38226631 -2.64372240 2.04166452 -H 3.20400917 -0.87080808 2.14928351 -B 1.40529346 3.33160878 -0.28944900 -F 2.21097301 4.42521683 -0.67947604 -F 1.34160721 2.40111350 -1.34618212 -F 1.97083908 2.72235952 0.85080683 -F 0.10817141 3.79165494 0.01631175 +Total Energy R -1.271966297878369E+03 +C 1.55171251 2.36490857 0.33569866 +C 2.29720829 1.89667626 1.59229736 +C 2.23608889 3.63296743 -0.18228098 +N 1.52823483 1.37177870 -0.77162333 +O 2.64123662 0.53335590 -0.79906701 +C 0.24584897 0.63656235 -0.73787045 +C -0.01110430 0.03266891 -2.11471133 +C 0.17151678 -0.48568211 0.31062525 +C -0.71378409 1.81065857 -0.40899309 +C -2.08036638 1.36638629 0.03663345 +O -2.45976661 1.27816455 1.18399401 +O -2.86986998 1.05420380 -0.99539961 +C 0.05713786 2.61090290 0.64150556 +H 3.35257634 1.71883155 1.37513182 +H 1.87943462 0.97468237 2.00112030 +H 2.22809807 2.66747247 2.36863659 +H 3.24685328 3.40016231 -0.53358663 +H 2.31618977 4.39768042 0.59924908 +H 1.67631606 4.05999902 -1.02075646 +H 0.76839512 -0.69985680 -2.34343413 +H 0.01150220 0.80675250 -2.88821959 +H -0.98013805 -0.47182582 -2.16016980 +H 1.03096234 -1.14529579 0.18115294 +H -0.73904886 -1.08085915 0.18427155 +H 0.17910898 -0.11089844 1.33604804 +H -0.84059441 2.39343462 -1.32538537 +H -3.71733438 0.70186009 -0.66463091 +H -0.19504663 2.24247968 1.63848560 +H -0.20770148 3.67168666 0.61432314 +N 4.53108180 -1.95490798 0.14787047 +C 3.59670613 -2.39168998 -0.93127993 +C 5.41595201 -3.08004688 0.54589413 +C 5.34841603 -0.81189996 -0.35589821 +C 3.72973887 -1.48954455 1.31811347 +H 4.79881975 -3.90009839 0.91042015 +H 4.18636850 -2.72190582 -1.78618492 +H 2.99365393 -3.21697705 -0.55363900 +H 2.97491038 -1.52865227 -1.18545580 +H 3.10923588 -0.66476665 0.95776281 +H 3.12387101 -2.32096106 1.67707187 +H 4.41530535 -1.16192809 2.09926343 +H 5.92124369 -1.15010676 -1.21900228 +H 4.65857992 -0.00936905 -0.62821102 +H 6.02448686 -0.49437129 0.43751132 +H 5.99077229 -3.40136317 -0.32172805 +H 6.08615881 -2.73805180 1.33350004 +B -5.27563392 -1.37276104 0.19888526 +F -4.01959939 -1.94260180 -0.06817776 +F -6.28857883 -2.11290981 -0.43064397 +F -5.50048394 -1.32312924 1.58297394 +F -5.29058845 -0.03858637 -0.32041036 diff --git a/structures/acetonitrile/nitroxide_ACs/mol_15/mol_15_cation_rev.xyz b/structures/acetonitrile/nitroxide_ACs/mol_15/mol_15_cation.xyz similarity index 100% rename from structures/acetonitrile/nitroxide_ACs/mol_15/mol_15_cation_rev.xyz rename to structures/acetonitrile/nitroxide_ACs/mol_15/mol_15_cation.xyz diff --git a/structures/acetonitrile/nitroxide_ACs/mol_24/mol_24_cation_rev.xyz b/structures/acetonitrile/nitroxide_ACs/mol_24/mol_24_cation.xyz similarity index 100% rename from structures/acetonitrile/nitroxide_ACs/mol_24/mol_24_cation_rev.xyz rename to structures/acetonitrile/nitroxide_ACs/mol_24/mol_24_cation.xyz diff --git a/structures/acetonitrile/nitroxide_ACs/mol_26/mol_26_cation_rev.xyz b/structures/acetonitrile/nitroxide_ACs/mol_26/mol_26_cation.xyz similarity index 100% rename from structures/acetonitrile/nitroxide_ACs/mol_26/mol_26_cation_rev.xyz rename to structures/acetonitrile/nitroxide_ACs/mol_26/mol_26_cation.xyz diff --git a/structures/acetonitrile/nitroxide_ACs/mol_27/mol_27_cation_rev.xyz b/structures/acetonitrile/nitroxide_ACs/mol_27/mol_27_cation.xyz similarity index 100% rename from structures/acetonitrile/nitroxide_ACs/mol_27/mol_27_cation_rev.xyz rename to structures/acetonitrile/nitroxide_ACs/mol_27/mol_27_cation.xyz diff --git a/structures/acetonitrile/nitroxide_ACs/mol_33/mol_33_cation_rev.xyz b/structures/acetonitrile/nitroxide_ACs/mol_33/mol_33_cation.xyz similarity index 100% rename from structures/acetonitrile/nitroxide_ACs/mol_33/mol_33_cation_rev.xyz rename to structures/acetonitrile/nitroxide_ACs/mol_33/mol_33_cation.xyz diff --git a/structures/acetonitrile/nitroxide_ACs/mol_51/mol_51_cation_rev.xyz b/structures/acetonitrile/nitroxide_ACs/mol_51/mol_51_cation.xyz similarity index 100% rename from structures/acetonitrile/nitroxide_ACs/mol_51/mol_51_cation_rev.xyz rename to structures/acetonitrile/nitroxide_ACs/mol_51/mol_51_cation.xyz diff --git a/structures/acetonitrile/nitroxide_ACs/mol_54/mol_54_cation.xyz b/structures/acetonitrile/nitroxide_ACs/mol_54/mol_54_cation.xyz index c6f6de4..a76575f 100755 --- a/structures/acetonitrile/nitroxide_ACs/mol_54/mol_54_cation.xyz +++ b/structures/acetonitrile/nitroxide_ACs/mol_54/mol_54_cation.xyz @@ -1,63 +1,63 @@ 60 -Total Energy R -1.593620296443508E+03 -C 0.24261718 -1.79237132 -1.51252438 -C 1.04073537 -0.63242606 -2.13453339 -C 0.17306824 -2.98902880 -2.47972606 -N 1.06947150 -2.27400069 -0.33929952 -O 2.21990104 -2.45763473 -0.51845603 -C 0.47414013 -2.55993618 1.01115021 -C -0.33452404 -3.86653360 0.82772757 -C 1.60196896 -2.77351637 2.00212419 -C -0.46404103 -1.40388091 1.32720885 -C -1.34177746 -0.94532681 0.30844335 -C -1.11171353 -1.28802435 -1.04996585 -C -2.05655068 -0.99640382 -2.00042928 -C -3.23365433 -0.31925431 -1.64945762 -C -3.39613995 0.12665793 -0.36918728 -N -4.60684919 0.91230376 -0.10710407 -O -5.64673619 0.52189864 -0.60526798 -O -4.51107786 1.91814451 0.57103254 -C -2.46018660 -0.14162732 0.66492767 -C -2.59122100 0.28555646 2.01066567 -C -1.66034710 -0.07951246 2.94246517 -C -0.59995955 -0.94644460 2.61011942 -H 1.99830891 -0.98461574 -2.51757150 -H 1.19553015 0.16717008 -1.40758238 -H 0.45940860 -0.23991540 -2.96799790 -H 1.17752262 -3.35643384 -2.69421359 -H -0.25917837 -2.63942604 -3.41659186 -H -0.44182500 -3.79746414 -2.08552116 -H 0.31608447 -4.67477502 0.48858870 -H -1.17259088 -3.75330153 0.14106765 -H -0.73026072 -4.11577001 1.81347642 -H 2.25334908 -3.58536790 1.67944402 -H 1.16799874 -3.06753892 2.95691419 -H 2.19406623 -1.86881260 2.14758058 -H -1.89793165 -1.23992231 -3.04342049 -H -3.97781149 -0.10173090 -2.40523693 -H -3.42546165 0.90593445 2.30643419 -H -1.75854936 0.26535584 3.96550410 -H 0.06710532 -1.27587968 3.39606032 -N 4.45974260 1.11194671 0.05621342 -C 4.86527029 0.09142985 -0.95173772 -C 3.51182156 0.50010446 1.03086586 -C 5.66675110 1.60274799 0.78099914 -C 3.79145403 2.25283789 -0.63489136 -H 2.61765871 0.19020514 0.49517655 -H 5.33666824 -0.74364257 -0.43623634 -H 3.97762544 -0.24348960 -1.48455884 -H 5.56641244 0.54873209 -1.64776315 -H 4.49726251 2.69486734 -1.33609682 -H 2.91850662 1.87549790 -1.16335530 -H 3.49184585 2.98428003 0.11242781 -H 6.13831118 0.75934828 1.28256699 -H 6.35226917 2.04289314 0.05889749 -H 5.35635406 2.34948242 1.50992551 -H 3.99778827 -0.35271361 1.50128004 -H 3.24916515 1.24525731 1.77901431 -B -0.15669316 2.85485827 -0.20158001 -F -0.87181594 2.28202447 -1.27177626 -F 0.72472588 3.83747393 -0.70571809 -F -1.05360787 3.45414409 0.70557976 -F 0.58495497 1.85704447 0.46381298 +Total Energy R -1.593626040906272E+03 +C 0.82975844 -1.65536048 -1.62533346 +C 1.16272895 -0.33472196 -2.33843061 +C 1.03899288 -2.85185291 -2.57031780 +N 1.87084633 -1.82080733 -0.53567126 +O 2.99886623 -1.65928804 -0.82669237 +C 1.51227217 -2.24018077 0.86350886 +C 1.10495166 -3.72983529 0.75263770 +C 2.73938237 -2.10358716 1.74411406 +C 0.30856560 -1.40189552 1.26945804 +C -0.75682883 -1.25550287 0.34001813 +C -0.56369192 -1.56406055 -1.03253761 +C -1.63784199 -1.60593923 -1.88454268 +C -2.92379278 -1.28312855 -1.42517273 +C -3.08840089 -0.84883252 -0.14066537 +N -4.43761063 -0.40527640 0.22559823 +O -5.37462755 -1.08594475 -0.14513871 +O -4.55262840 0.63066536 0.85600243 +C -2.02486014 -0.80252595 0.80020241 +C -2.15204071 -0.38844598 2.15048389 +C -1.07133962 -0.42997346 2.98650932 +C 0.16269190 -0.95838658 2.55570979 +H 2.16352552 -0.36717583 -2.76856675 +H 1.08315734 0.50748049 -1.65201565 +H 0.44210843 -0.20638342 -3.14583427 +H 2.07809774 -2.88963561 -2.90000680 +H 0.41611209 -2.69763507 -3.45094713 +H 0.76396783 -3.79669310 -2.10310670 +H 1.93036216 -4.32223830 0.35398416 +H 0.21224591 -3.88727026 0.14895501 +H 0.89055056 -4.06013504 1.77010981 +H 3.55950060 -2.70606031 1.35341134 +H 2.49658173 -2.49326588 2.73221354 +H 3.06165508 -1.06709245 1.83230985 +H -1.51107500 -1.83931661 -2.93424626 +H -3.76525546 -1.31540125 -2.10603818 +H -3.10286020 -0.03645569 2.52604435 +H -1.17176460 -0.09564117 4.01282532 +H 0.96883611 -1.04618413 3.27243662 +N -1.16519658 3.14635836 -0.43285704 +C -1.54246037 2.31354508 -1.60928409 +C -2.29329725 3.18161720 0.53918852 +C 0.03432074 2.54866655 0.21934439 +C -0.84717114 4.53138512 -0.88106185 +H -3.16519255 3.61344623 0.05057317 +H -1.73988906 1.30020041 -1.26598368 +H -2.43439909 2.73630348 -2.06860390 +H -0.71596351 2.31669458 -2.31765200 +H -0.02149229 4.48756472 -1.58934814 +H -1.72948382 4.95706927 -1.35590085 +H -0.56482887 5.12245175 -0.01146571 +H -0.20559262 1.53138690 0.52292894 +H 0.84998477 2.54695398 -0.49857218 +H 0.29762218 3.14935507 1.08788174 +H -2.50889365 2.16464533 0.85939425 +H -1.99828582 3.79070732 1.39215363 +B 3.54068762 1.71662545 0.24559114 +F 4.76353797 1.05082381 0.45430803 +F 3.43952686 2.11063749 -1.10450480 +F 2.47172429 0.84729863 0.56056957 +F 3.47148194 2.85434109 1.07510241 diff --git a/structures/acetonitrile/nitroxide_ACs/mol_54/mol_54_rad.xyz b/structures/acetonitrile/nitroxide_ACs/mol_54/mol_54_rad.xyz index 99d9a32..45ca666 100755 --- a/structures/acetonitrile/nitroxide_ACs/mol_54/mol_54_rad.xyz +++ b/structures/acetonitrile/nitroxide_ACs/mol_54/mol_54_rad.xyz @@ -1,63 +1,63 @@ 60 -Total Energy R -1.593809229809829E+03 -C 0.46629865 -0.73378693 0.62753001 -C 0.15902660 -1.66186670 1.81244191 -C -0.39596490 -1.12438797 -0.58522902 -N 0.09394904 0.63558292 1.05858649 -O -1.08659497 0.76673658 1.51315383 -C 0.77008196 1.88817774 0.64027844 -C 0.05892794 2.44374446 -0.60542367 -C 0.62564130 2.87132898 1.81001325 -C 2.23671860 1.64287657 0.32564609 -C 2.76724176 0.33264633 0.15619585 -C 1.93812902 -0.81972860 0.26392491 -C 2.46287716 -2.06391969 0.00247464 -C 3.81321762 -2.23313179 -0.32396600 -C 4.63057411 -1.14050888 -0.37184895 -N 6.04583519 -1.40210305 -0.64144564 -O 6.31758906 -2.23217519 -1.49090814 -O 6.88217887 -0.80494690 0.01407604 -C 4.15509080 0.18256950 -0.16653668 -C 4.95934708 1.33409061 -0.34008074 -C 4.41128604 2.57787343 -0.19668692 -C 3.05576578 2.73031378 0.13914513 -H -0.88677233 -1.55721267 2.09902321 -H 0.78842014 -1.41450185 2.67119944 -H 0.33220421 -2.70333801 1.54058941 -H -1.45120412 -1.05420970 -0.32129005 -H -0.18834680 -2.15638370 -0.87475377 -H -0.19411820 -0.47924223 -1.44279081 -H -1.00027616 2.59174490 -0.39129128 -H 0.15999431 1.76785883 -1.45707099 -H 0.49287332 3.40779037 -0.87980851 -H -0.42789431 3.01146141 2.04920081 -H 1.04400225 3.84343633 1.54973991 -H 1.14149750 2.49552867 2.69729080 -H 1.83897008 -2.94716089 0.05052865 -H 4.20873443 -3.22478106 -0.50667224 -H 6.00437653 1.23693431 -0.59988505 -H 5.02510962 3.45961148 -0.34612874 -H 2.66053320 3.73481774 0.23188836 -N -4.44069347 1.91136777 -0.73863853 -C -3.34075979 0.93465715 -0.98690609 -C -5.27196002 1.43833507 0.40577406 -C -3.85829381 3.24395241 -0.41299199 -C -5.29017127 2.02581954 -1.95740639 -H -5.68620942 0.46424222 0.15494360 -H -2.73109434 0.86370791 -0.08733293 -H -3.78190352 -0.03052002 -1.22613987 -H -2.74173629 1.29125060 -1.82326599 -H -4.66972111 2.37221624 -2.78237387 -H -5.70692809 1.04625084 -2.18557203 -H -6.08941335 2.73888834 -1.76200583 -H -3.24243287 3.14720784 0.47930756 -H -3.25329008 3.57667170 -1.25470495 -H -4.67205878 3.94507984 -0.23465308 -H -4.63858261 1.36034735 1.28755695 -H -6.07032424 2.15850171 0.57743180 -B -4.51455659 -2.58487303 0.08239144 -F -3.53337805 -2.77325523 -0.91289562 -F -4.91279600 -3.83833871 0.59300209 -F -3.98781050 -1.79841402 1.12644693 -F -5.63369240 -1.93299344 -0.48245283 +Total Energy R -1.593812302219978E+03 +C 0.33284402 -1.61631802 -1.41168900 +C 1.12045071 -0.55261054 -2.19300679 +C 0.26323305 -2.92053542 -2.22443702 +N 1.09091912 -1.86694290 -0.16111753 +O 2.30081698 -2.22371574 -0.32107876 +C 0.45578559 -2.19296648 1.14280604 +C 0.05985440 -3.68179576 1.14721061 +C 1.49366590 -1.93100570 2.23670945 +C -0.79301677 -1.34760033 1.33398318 +C -1.53317688 -0.88082179 0.20922505 +C -1.05787146 -1.08071523 -1.11680984 +C -1.85186764 -0.73239551 -2.18490236 +C -3.09842508 -0.12606387 -1.99740390 +C -3.52022614 0.15552455 -0.72895086 +N -4.78485223 0.88399330 -0.61656881 +O -5.69795472 0.55058275 -1.35210160 +O -4.85835112 1.80359514 0.17952380 +C -2.78186570 -0.21680457 0.42520476 +C -3.24775743 -0.02430537 1.74868972 +C -2.50442103 -0.46782128 2.80499461 +C -1.28066750 -1.13019707 2.59798526 +H 2.13149747 -0.90883248 -2.38926313 +H 1.16880830 0.37733797 -1.62435951 +H 0.63906949 -0.35078789 -3.15049979 +H 1.27027595 -3.32108582 -2.35462314 +H -0.15665263 -2.72582710 -3.21302437 +H -0.35611658 -3.67213768 -1.73264796 +H 0.92617507 -4.30076120 0.89964678 +H -0.73878676 -3.88697924 0.43180245 +H -0.29704056 -3.96151177 2.14117093 +H 2.41521167 -2.46356132 2.00859862 +H 1.13056851 -2.29387278 3.19801170 +H 1.71352219 -0.86513651 2.32719711 +H -1.51265685 -0.89142036 -3.20101134 +H -3.69911584 0.15953405 -2.85223005 +H -4.19335296 0.46815131 1.92869346 +H -2.86439832 -0.32178881 3.81780206 +H -0.74124433 -1.48976907 3.46504168 +N 4.78513110 0.91969659 -0.18040747 +C 5.09589873 -0.26710877 -1.02757348 +C 3.92220710 0.49544248 0.95928774 +C 6.05038019 1.50909281 0.33983549 +C 4.06244821 1.93656018 -0.99672380 +H 3.00160550 0.08140669 0.55788243 +H 5.65387860 -0.98549958 -0.42914919 +H 4.15948868 -0.70998030 -1.36082965 +H 5.69132165 0.05833722 -1.87907067 +H 4.71149805 2.25471270 -1.81084064 +H 3.15596374 1.48540722 -1.39385975 +H 3.81306995 2.78330282 -0.35990939 +H 6.55941903 0.76299416 0.94786302 +H 6.67526370 1.79701837 -0.50408588 +H 5.80690422 2.38256769 0.94253901 +H 4.45388904 -0.26067439 1.53471380 +H 3.71068531 1.36444777 1.57964594 +B -0.07466335 2.66111833 0.35925238 +F -0.76851555 2.41755835 -0.84289212 +F 0.61836906 3.88955351 0.25505269 +F -0.98829460 2.72851106 1.43065367 +F 0.85235854 1.62688425 0.59583394 diff --git a/structures/acetonitrile/nitroxide_ACs/mol_55/mol_55_cation_rev.xyz b/structures/acetonitrile/nitroxide_ACs/mol_55/mol_55_cation.xyz similarity index 100% rename from structures/acetonitrile/nitroxide_ACs/mol_55/mol_55_cation_rev.xyz rename to structures/acetonitrile/nitroxide_ACs/mol_55/mol_55_cation.xyz diff --git a/structures/acetonitrile/nitroxide_ACs/mol_60/mol_60_cation_rev.xyz b/structures/acetonitrile/nitroxide_ACs/mol_60/mol_60_cation.xyz similarity index 100% rename from structures/acetonitrile/nitroxide_ACs/mol_60/mol_60_cation_rev.xyz rename to structures/acetonitrile/nitroxide_ACs/mol_60/mol_60_cation.xyz diff --git a/structures/acetonitrile/nitroxide_ACs/mol_62/mol_62_anion.xyz b/structures/acetonitrile/nitroxide_ACs/mol_61/mol_61_anion.xyz similarity index 100% rename from structures/acetonitrile/nitroxide_ACs/mol_62/mol_62_anion.xyz rename to structures/acetonitrile/nitroxide_ACs/mol_61/mol_61_anion.xyz diff --git a/structures/acetonitrile/nitroxide_ACs/mol_62/mol_62_cation_rev.xyz b/structures/acetonitrile/nitroxide_ACs/mol_61/mol_61_cation.xyz similarity index 100% rename from structures/acetonitrile/nitroxide_ACs/mol_62/mol_62_cation_rev.xyz rename to structures/acetonitrile/nitroxide_ACs/mol_61/mol_61_cation.xyz diff --git a/structures/acetonitrile/nitroxide_ACs/mol_62/mol_62_rad.xyz b/structures/acetonitrile/nitroxide_ACs/mol_61/mol_61_rad.xyz similarity index 100% rename from structures/acetonitrile/nitroxide_ACs/mol_62/mol_62_rad.xyz rename to structures/acetonitrile/nitroxide_ACs/mol_61/mol_61_rad.xyz diff --git a/structures/acetonitrile/nitroxide_pairs/mol_62/mol_62_anion.xyz b/structures/acetonitrile/nitroxide_pairs/mol_61/mol_61_anion.xyz similarity index 100% rename from structures/acetonitrile/nitroxide_pairs/mol_62/mol_62_anion.xyz rename to structures/acetonitrile/nitroxide_pairs/mol_61/mol_61_anion.xyz diff --git a/structures/acetonitrile/nitroxide_pairs/mol_62/mol_62_cation.xyz b/structures/acetonitrile/nitroxide_pairs/mol_61/mol_61_cation.xyz similarity index 100% rename from structures/acetonitrile/nitroxide_pairs/mol_62/mol_62_cation.xyz rename to structures/acetonitrile/nitroxide_pairs/mol_61/mol_61_cation.xyz diff --git a/structures/acetonitrile/nitroxide_pairs/mol_62/mol_62_rad.xyz b/structures/acetonitrile/nitroxide_pairs/mol_61/mol_61_rad.xyz similarity index 100% rename from structures/acetonitrile/nitroxide_pairs/mol_62/mol_62_rad.xyz rename to structures/acetonitrile/nitroxide_pairs/mol_61/mol_61_rad.xyz diff --git a/structures/acetonitrile/nitroxide_singles/mol_61/mol_61_anion.xyz b/structures/acetonitrile/nitroxide_singles/mol_61/mol_61_anion.xyz index c8eabfb..e8ce68a 100755 --- a/structures/acetonitrile/nitroxide_singles/mol_61/mol_61_anion.xyz +++ b/structures/acetonitrile/nitroxide_singles/mol_61/mol_61_anion.xyz @@ -1,33 +1,32 @@ -30 -Total Energy R -6.076808323722295E+02 -C 2.07245431 1.32510225 -0.05388107 -C 1.94602068 2.45395372 -1.07808644 -C 2.26015834 1.94676840 1.34108752 -N 3.15544844 0.39681304 -0.48340566 -O 4.43295594 0.81188380 -0.12681813 -C 2.81739434 -0.98440657 -0.04003922 -C 3.37639905 -1.98349175 -1.05403593 -C 3.33404378 -1.36440793 1.35868123 -C 1.31059502 -0.92823746 -0.05008154 -C 0.88363215 0.39610803 -0.05962209 -C -0.46749869 0.71240193 -0.04338787 -C -1.38230453 -0.33851634 -0.01540782 -I -3.44969119 0.10145115 0.01059349 -C -0.97503371 -1.66891705 -0.00552108 -C 0.38865031 -1.96392141 -0.02371676 -H 2.88030113 3.02187334 -1.11576461 -H 1.13952189 3.14789142 -0.81823841 -H 1.74861963 2.05244418 -2.07639840 -H 3.21916726 2.46755689 1.37818080 -H 2.24930156 1.19922563 2.13636747 -H 1.45937791 2.66471864 1.54708508 -H 4.46634618 -1.89633109 -1.09292363 -H 2.98123906 -1.78415343 -2.05452939 -H 3.12945443 -3.01571274 -0.78383109 -H 4.41600748 -1.22049876 1.39370359 -H 3.10879707 -2.41405824 1.57450805 -H 2.88567293 -0.75881350 2.14843966 -H -0.79732155 1.74600576 -0.05253120 -H -1.70186739 -2.47312123 0.01450919 -H 0.71016253 -3.00131458 -0.01758078 +29 +Total Energy R -3.057376186755413E+03 +C -1.21804833 1.26285547 -0.03450001 +C -1.78946662 2.39739197 -0.89333412 +C -1.53538546 1.59083677 1.43763965 +N -1.81528958 -0.00000023 -0.53623128 +O -3.20195242 -0.00000067 -0.32081409 +C -1.21804778 -1.26285567 -0.03450004 +C -1.53538325 -1.59083586 1.43764015 +C -1.78946671 -2.39739278 -0.89333303 +C 0.30573057 -1.24344021 -0.27397306 +C 0.93634095 -0.00000019 0.31028599 +Br 2.90093191 0.00000018 -0.04396224 +C 0.30573026 1.24344042 -0.27397203 +H -2.85733365 2.51827734 -0.70398103 +H -1.65463827 2.17837893 -1.95762965 +H -1.28493883 3.34411092 -0.67031753 +H -2.58339835 1.34546776 1.62529558 +H -1.38518007 2.65745874 1.63655968 +H -0.91859202 1.03913928 2.14948735 +H -2.58339559 -1.34546541 1.62529729 +H -0.91858802 -1.03913865 2.14948659 +H -1.38517881 -2.65745790 1.63656053 +H -2.85733344 -2.51827864 -0.70397839 +H -1.28493820 -3.34411144 -0.67031683 +H -1.65463998 -2.17838007 -1.95762883 +H 0.49610234 -1.26447296 -1.35292152 +H 0.74741452 -2.14646372 0.15817582 +H 0.89912988 -0.00000069 1.39774283 +H 0.49610247 1.26447404 -1.35292039 +H 0.74741391 2.14646368 0.15817768 diff --git a/structures/acetonitrile/nitroxide_singles/mol_61/mol_61_cation.xyz b/structures/acetonitrile/nitroxide_singles/mol_61/mol_61_cation.xyz index fb941fd..e8d3f61 100755 --- a/structures/acetonitrile/nitroxide_singles/mol_61/mol_61_cation.xyz +++ b/structures/acetonitrile/nitroxide_singles/mol_61/mol_61_cation.xyz @@ -1,33 +1,32 @@ -30 -Total Energy R -6.074030710036030E+02 -C -2.02076858 1.37116944 0.00075576 -C -2.13659132 2.18817390 1.29133724 -C -2.10799027 2.24418943 -1.25246281 -N -3.18752407 0.41475994 -0.02715695 -O -4.30344181 0.77665507 -0.06395001 -C -2.80350616 -1.04408531 0.00192477 -C -3.36913712 -1.62960886 1.30069987 -C -3.39505850 -1.70689583 -1.24317239 -C -1.30541104 -0.92466235 -0.00714522 -C -0.87853077 0.39395754 -0.00336263 -C 0.46985074 0.71567756 -0.00117426 -C 1.38109138 -0.33424332 -0.00372497 -I 3.44095749 0.09782411 -0.00032825 -C 0.96708738 -1.66542845 -0.00866340 -C -0.39021114 -1.96535393 -0.01029745 -H -3.03174875 2.81198619 1.27297316 -H -1.25928820 2.83507448 1.34293445 -H -2.14959014 1.54106107 2.16988722 -H -3.00357015 2.86702769 -1.22706767 -H -2.10148507 1.63640100 -2.15878740 -H -1.23094246 2.89347758 -1.25774925 -H -4.46015746 -1.60695587 1.28929325 -H -2.99297182 -1.09320820 2.17340986 -H -3.03898042 -2.66824752 1.35581247 -H -4.48557072 -1.68976471 -1.20839151 -H -3.06129752 -2.74583500 -1.24585642 -H -3.04288331 -1.22088241 -2.15454260 -H 0.79005007 1.75130052 0.00249535 -H 1.69152994 -2.47116793 -0.01071729 -H -0.71858556 -2.99884374 -0.01288459 +29 +Total Energy R -3.057101375081352E+03 +C 1.19978397 -1.34569137 0.02318169 +C 1.85769699 -2.37627834 -0.88362387 +C 1.49072825 -1.67438378 1.50015252 +N 1.86153453 -0.00152782 -0.25181472 +O 2.96743545 -0.00261338 -0.65995046 +C 1.20432113 1.34375866 0.02572402 +C 1.52007944 1.67320659 1.49700018 +C 1.85141069 2.37213105 -0.89178171 +C -0.30365038 1.24634438 -0.25582265 +C -0.94018236 -0.00197988 0.32272071 +Br -2.86710261 0.00176261 -0.07965057 +C -0.30392921 -1.24148213 -0.27558913 +H 2.89678723 -2.55994852 -0.61073604 +H 1.80239997 -2.07879813 -1.93287360 +H 1.30403742 -3.30873621 -0.76192526 +H 2.55547989 -1.58173899 1.72177942 +H 1.19864689 -2.71652685 1.64077785 +H 0.92033602 -1.06355056 2.19660898 +H 2.59308655 1.61525420 1.68859679 +H 0.99156600 1.03854907 2.20467491 +H 1.19674481 2.70403913 1.65210450 +H 2.89439469 2.55523109 -0.63427798 +H 1.30033990 3.30538545 -0.76367144 +H 1.78006833 2.07308537 -1.93965453 +H -0.45860677 1.26674831 -1.33796527 +H -0.74843210 2.15087433 0.16237226 +H -0.90307561 -0.01028422 1.41004946 +H -0.44855749 -1.24088826 -1.35944386 +H -0.75440094 -2.15253594 0.12189004 diff --git a/structures/acetonitrile/nitroxide_singles/mol_61/mol_61_rad.xyz b/structures/acetonitrile/nitroxide_singles/mol_61/mol_61_rad.xyz index 025904e..095286b 100755 --- a/structures/acetonitrile/nitroxide_singles/mol_61/mol_61_rad.xyz +++ b/structures/acetonitrile/nitroxide_singles/mol_61/mol_61_rad.xyz @@ -1,33 +1,32 @@ -30 -Total Energy R -6.075935789314760E+02 -C -2.04264603 1.36611825 -0.00098666 -C -2.09727377 2.20908201 1.27361073 -C -2.07175319 2.24930142 -1.24798656 -N -3.18027108 0.41514983 -0.02733321 -O -4.38223337 0.80622888 -0.02861118 -C -2.81892766 -1.02297205 -0.00121769 -C -3.35905354 -1.67280904 1.27346258 -C -3.36240424 -1.71994689 -1.24825833 -C -1.31524874 -0.92234653 -0.00235690 -C -0.88647536 0.39845467 -0.00212523 -C 0.46506903 0.71360778 -0.00126856 -C 1.37660601 -0.33690394 -0.00070682 -I 3.44095329 0.09610142 -0.00013780 -C 0.96389727 -1.66767036 -0.00089876 -C -0.39644188 -1.96150209 -0.00167498 -H -3.00665884 2.81469107 1.28536270 -H -1.23604221 2.88098130 1.31249807 -H -2.08461865 1.57519046 2.16380388 -H -2.97979157 2.85693919 -1.25791862 -H -2.04269212 1.64434914 -2.15771823 -H -1.20940473 2.92088468 -1.24874269 -H -4.45082273 -1.62993096 1.28526912 -H -2.97712860 -1.16654437 2.16357045 -H -3.05564800 -2.72211380 1.31292341 -H -4.45410497 -1.67591393 -1.25979199 -H -3.06122931 -2.77060607 -1.24762142 -H -2.98125935 -1.24912149 -2.15791945 -H 0.79159753 1.74781002 -0.00123912 -H 1.68822535 -2.47393261 -0.00063899 -H -0.72326882 -2.99641697 -0.00186886 +29 +Total Energy R -3.057288211839827E+03 +C -1.20915670 1.31548615 -0.00427911 +C -1.82345526 2.35366739 -0.94270605 +C -1.48526069 1.71678570 1.45120013 +N -1.85139106 0.00000000 -0.29175893 +O -3.12125781 0.00000000 -0.38279112 +C -1.20915669 -1.31548615 -0.00427911 +C -1.48526066 -1.71678571 1.45120013 +C -1.82345525 -2.35366739 -0.94270605 +C 0.30063892 -1.24019987 -0.29035997 +C 0.93135520 -0.00000000 0.30597597 +Br 2.87963533 -0.00000000 -0.05663315 +C 0.30063892 1.24019987 -0.29035996 +H -2.87571935 2.52381960 -0.71303303 +H -1.74031057 2.03554556 -1.98530188 +H -1.28839533 3.30008672 -0.82806152 +H -2.55718208 1.66877379 1.65716089 +H -1.15127560 2.74510193 1.61399599 +H -0.96803002 1.07868061 2.16950447 +H -2.55718204 -1.66877374 1.65716092 +H -0.96802994 -1.07868066 2.16950447 +H -1.15127563 -2.74510197 1.61399595 +H -2.87571934 -2.52381962 -0.71303301 +H -1.28839532 -3.30008671 -0.82806154 +H -1.74031059 -2.03554555 -1.98530188 +H 0.45928874 -1.23200855 -1.37364997 +H 0.76074846 -2.14845920 0.10511038 +H 0.88298812 -0.00000000 1.39323512 +H 0.45928873 1.23200856 -1.37364996 +H 0.76074844 2.14845920 0.10511039 diff --git a/structures/acetonitrile/nitroxide_singles/mol_62/mol_62_anion.xyz b/structures/acetonitrile/nitroxide_singles/mol_62/mol_62_anion.xyz deleted file mode 100755 index e8ce68a..0000000 --- a/structures/acetonitrile/nitroxide_singles/mol_62/mol_62_anion.xyz +++ /dev/null @@ -1,32 +0,0 @@ -29 -Total Energy R -3.057376186755413E+03 -C -1.21804833 1.26285547 -0.03450001 -C -1.78946662 2.39739197 -0.89333412 -C -1.53538546 1.59083677 1.43763965 -N -1.81528958 -0.00000023 -0.53623128 -O -3.20195242 -0.00000067 -0.32081409 -C -1.21804778 -1.26285567 -0.03450004 -C -1.53538325 -1.59083586 1.43764015 -C -1.78946671 -2.39739278 -0.89333303 -C 0.30573057 -1.24344021 -0.27397306 -C 0.93634095 -0.00000019 0.31028599 -Br 2.90093191 0.00000018 -0.04396224 -C 0.30573026 1.24344042 -0.27397203 -H -2.85733365 2.51827734 -0.70398103 -H -1.65463827 2.17837893 -1.95762965 -H -1.28493883 3.34411092 -0.67031753 -H -2.58339835 1.34546776 1.62529558 -H -1.38518007 2.65745874 1.63655968 -H -0.91859202 1.03913928 2.14948735 -H -2.58339559 -1.34546541 1.62529729 -H -0.91858802 -1.03913865 2.14948659 -H -1.38517881 -2.65745790 1.63656053 -H -2.85733344 -2.51827864 -0.70397839 -H -1.28493820 -3.34411144 -0.67031683 -H -1.65463998 -2.17838007 -1.95762883 -H 0.49610234 -1.26447296 -1.35292152 -H 0.74741452 -2.14646372 0.15817582 -H 0.89912988 -0.00000069 1.39774283 -H 0.49610247 1.26447404 -1.35292039 -H 0.74741391 2.14646368 0.15817768 - diff --git a/structures/acetonitrile/nitroxide_singles/mol_62/mol_62_cation.xyz b/structures/acetonitrile/nitroxide_singles/mol_62/mol_62_cation.xyz deleted file mode 100755 index e8d3f61..0000000 --- a/structures/acetonitrile/nitroxide_singles/mol_62/mol_62_cation.xyz +++ /dev/null @@ -1,32 +0,0 @@ -29 -Total Energy R -3.057101375081352E+03 -C 1.19978397 -1.34569137 0.02318169 -C 1.85769699 -2.37627834 -0.88362387 -C 1.49072825 -1.67438378 1.50015252 -N 1.86153453 -0.00152782 -0.25181472 -O 2.96743545 -0.00261338 -0.65995046 -C 1.20432113 1.34375866 0.02572402 -C 1.52007944 1.67320659 1.49700018 -C 1.85141069 2.37213105 -0.89178171 -C -0.30365038 1.24634438 -0.25582265 -C -0.94018236 -0.00197988 0.32272071 -Br -2.86710261 0.00176261 -0.07965057 -C -0.30392921 -1.24148213 -0.27558913 -H 2.89678723 -2.55994852 -0.61073604 -H 1.80239997 -2.07879813 -1.93287360 -H 1.30403742 -3.30873621 -0.76192526 -H 2.55547989 -1.58173899 1.72177942 -H 1.19864689 -2.71652685 1.64077785 -H 0.92033602 -1.06355056 2.19660898 -H 2.59308655 1.61525420 1.68859679 -H 0.99156600 1.03854907 2.20467491 -H 1.19674481 2.70403913 1.65210450 -H 2.89439469 2.55523109 -0.63427798 -H 1.30033990 3.30538545 -0.76367144 -H 1.78006833 2.07308537 -1.93965453 -H -0.45860677 1.26674831 -1.33796527 -H -0.74843210 2.15087433 0.16237226 -H -0.90307561 -0.01028422 1.41004946 -H -0.44855749 -1.24088826 -1.35944386 -H -0.75440094 -2.15253594 0.12189004 - diff --git a/structures/acetonitrile/nitroxide_singles/mol_62/mol_62_rad.xyz b/structures/acetonitrile/nitroxide_singles/mol_62/mol_62_rad.xyz deleted file mode 100755 index 095286b..0000000 --- a/structures/acetonitrile/nitroxide_singles/mol_62/mol_62_rad.xyz +++ /dev/null @@ -1,32 +0,0 @@ -29 -Total Energy R -3.057288211839827E+03 -C -1.20915670 1.31548615 -0.00427911 -C -1.82345526 2.35366739 -0.94270605 -C -1.48526069 1.71678570 1.45120013 -N -1.85139106 0.00000000 -0.29175893 -O -3.12125781 0.00000000 -0.38279112 -C -1.20915669 -1.31548615 -0.00427911 -C -1.48526066 -1.71678571 1.45120013 -C -1.82345525 -2.35366739 -0.94270605 -C 0.30063892 -1.24019987 -0.29035997 -C 0.93135520 -0.00000000 0.30597597 -Br 2.87963533 -0.00000000 -0.05663315 -C 0.30063892 1.24019987 -0.29035996 -H -2.87571935 2.52381960 -0.71303303 -H -1.74031057 2.03554556 -1.98530188 -H -1.28839533 3.30008672 -0.82806152 -H -2.55718208 1.66877379 1.65716089 -H -1.15127560 2.74510193 1.61399599 -H -0.96803002 1.07868061 2.16950447 -H -2.55718204 -1.66877374 1.65716092 -H -0.96802994 -1.07868066 2.16950447 -H -1.15127563 -2.74510197 1.61399595 -H -2.87571934 -2.52381962 -0.71303301 -H -1.28839532 -3.30008671 -0.82806154 -H -1.74031059 -2.03554555 -1.98530188 -H 0.45928874 -1.23200855 -1.37364997 -H 0.76074846 -2.14845920 0.10511038 -H 0.88298812 -0.00000000 1.39323512 -H 0.45928873 1.23200856 -1.37364996 -H 0.76074844 2.14845920 0.10511039 - diff --git a/structures/acetonitrile/nitroxide_singles/mol_63/mol_63_anion.xyz b/structures/acetonitrile/nitroxide_singles/mol_63/mol_63_anion.xyz deleted file mode 100755 index b79acc8..0000000 --- a/structures/acetonitrile/nitroxide_singles/mol_63/mol_63_anion.xyz +++ /dev/null @@ -1,32 +0,0 @@ -29 -Total Energy R -4.945913237423232E+02 -C 1.67179937 -1.26263918 -0.03458126 -C 2.23762093 -2.39730011 -0.89699997 -C 1.99685749 -1.59038568 1.43567863 -N 2.26534672 -0.00000008 -0.54009833 -O 3.65324775 -0.00000017 -0.33286792 -C 1.67179956 1.26263911 -0.03458124 -C 1.99685830 1.59038594 1.43567846 -C 2.23762093 2.39729980 -0.89700036 -C 0.14549276 1.24503721 -0.26586618 -C -0.47875836 -0.00000007 0.32372134 -I -2.65174743 0.00000005 -0.02895906 -C 0.14549268 -1.24503715 -0.26586662 -H 3.30646531 -2.51867008 -0.71358024 -H 2.09695358 -2.17789084 -1.96042834 -H 1.73395404 -3.34383058 -0.67131401 -H 3.04572160 -1.34475385 1.61807894 -H 1.84797724 -2.65705130 1.63533407 -H 1.38346180 -1.03882929 2.15055653 -H 3.04572250 1.34475422 1.61807836 -H 1.38346299 1.03882969 2.15055678 -H 1.84797809 2.65705159 1.63533374 -H 3.30646540 2.51866969 -0.71358105 -H 1.73395422 3.34383036 -0.67131438 -H 2.09695317 2.17789035 -1.96042864 -H -0.04882182 1.26804692 -1.34397251 -H -0.29035116 2.14961076 0.16845375 -H -0.44022097 -0.00000031 1.41111231 -H -0.04882169 -1.26804642 -1.34397301 -H -0.29035139 -2.14961083 0.16845288 - diff --git a/structures/acetonitrile/nitroxide_singles/mol_63/mol_63_cation.xyz b/structures/acetonitrile/nitroxide_singles/mol_63/mol_63_cation.xyz deleted file mode 100755 index 111d74d..0000000 --- a/structures/acetonitrile/nitroxide_singles/mol_63/mol_63_cation.xyz +++ /dev/null @@ -1,32 +0,0 @@ -29 -Total Energy R -4.943163011968323E+02 -C -1.65883903 1.34018703 0.03288904 -C -2.29461738 2.38340560 -0.87444788 -C -1.99290164 1.64860898 1.50465415 -N -2.30311812 -0.00253133 -0.27940073 -O -3.38145767 -0.00408158 -0.75614533 -C -1.65215156 -1.34352799 0.02927783 -C -1.95005989 -1.64548847 1.50955017 -C -2.30340637 -2.39114900 -0.86056136 -C -0.14335060 -1.24325646 -0.25961944 -C 0.48664114 -0.00373251 0.34719754 -I 2.62165542 0.00195221 -0.05522953 -C -0.14494743 1.24656719 -0.23500798 -H -3.34117024 2.56048731 -0.62631406 -H -2.21065259 2.10440878 -1.92682034 -H -1.74681880 3.31502384 -0.72299840 -H -3.06540390 1.56432217 1.68802333 -H -1.69510025 2.68539846 1.67074983 -H -1.45524665 1.02269593 2.21251973 -H -3.01173805 -1.52367119 1.73156370 -H -1.36185668 -1.04167588 2.19670500 -H -1.68403745 -2.69262470 1.66377200 -H -3.34583478 -2.56480130 -0.59265956 -H -1.75466159 -3.32262675 -0.71228620 -H -2.23790776 -2.11893668 -1.91604015 -H 0.00546055 -1.24409682 -1.34296311 -H 0.29831611 -2.15760163 0.13993251 -H 0.44794281 -0.01346797 1.43396981 -H 0.01527775 1.27132032 -1.31643988 -H 0.29097905 2.15306457 0.18782618 - diff --git a/structures/acetonitrile/nitroxide_singles/mol_63/mol_63_rad.xyz b/structures/acetonitrile/nitroxide_singles/mol_63/mol_63_rad.xyz deleted file mode 100755 index 733be06..0000000 --- a/structures/acetonitrile/nitroxide_singles/mol_63/mol_63_rad.xyz +++ /dev/null @@ -1,32 +0,0 @@ -29 -Total Energy R -4.945031894935651E+02 -C -1.66042810 1.31518710 -0.00450915 -C -2.26802862 2.35404378 -0.94649549 -C -1.94550448 1.71553445 1.44931034 -N -2.30006020 0.00000000 -0.29730118 -O -3.56921369 0.00000000 -0.39828737 -C -1.66042810 -1.31518710 -0.00450914 -C -1.94550450 -1.71553444 1.44931034 -C -2.26802862 -2.35404378 -0.94649549 -C -0.14764191 -1.24140099 -0.28114554 -C 0.47728639 -0.00000000 0.32116397 -I 2.63350148 -0.00000000 -0.03709411 -C -0.14764191 1.24140099 -0.28114555 -H -3.32163509 2.52469113 -0.72341299 -H -2.17845163 2.03631461 -1.98866723 -H -1.73325351 3.30015232 -0.82800515 -H -3.01855449 1.66609560 1.64899237 -H -1.61371695 2.74418456 1.61449149 -H -1.43178162 1.07772397 2.17037040 -H -3.01855452 -1.66609566 1.64899234 -H -1.43178171 -1.07772390 2.17037041 -H -1.61371690 -2.74418453 1.61449152 -H -3.32163510 -2.52469111 -0.72341301 -H -1.73325353 -3.30015233 -0.82800513 -H -2.17845159 -2.03631462 -1.98866723 -H 0.01588286 -1.23470997 -1.36369480 -H 0.30601687 -2.15198671 0.11605231 -H 0.42505871 -0.00000000 1.40823677 -H 0.01588286 1.23470996 -1.36369481 -H 0.30601688 2.15198671 0.11605230 - diff --git a/structures/water/BF4.xyz b/structures/water/BF4.xyz index 73f0cac..b075f1e 100755 --- a/structures/water/BF4.xyz +++ b/structures/water/BF4.xyz @@ -1,5 +1,5 @@ 5 - +Total Energy R -4.246425573927365E+02 B -0.00001702 0.00000828 0.00003124 F -0.12815106 -1.04730101 -0.93621239 F 0.96382029 -0.35048453 0.96851637 diff --git a/structures/water/NMe4.xyz b/structures/water/NMe4.xyz index 7e47db6..2582e1a 100755 --- a/structures/water/NMe4.xyz +++ b/structures/water/NMe4.xyz @@ -1,5 +1,5 @@ 17 - +Total Energy R -2.142335134866533E+02 N 0.00000000 0.00000000 0.00000000 C 0.86085922 0.86085922 0.86085922 C -0.86085922 -0.86085922 0.86085922 diff --git a/structures/water/nitroxide_ACs/mol_02/mol_02_cation_rev.xyz b/structures/water/nitroxide_ACs/mol_02/mol_02_cation.xyz similarity index 100% rename from structures/water/nitroxide_ACs/mol_02/mol_02_cation_rev.xyz rename to structures/water/nitroxide_ACs/mol_02/mol_02_cation.xyz diff --git a/structures/water/nitroxide_ACs/mol_06/mol_06_cation_rev.xyz b/structures/water/nitroxide_ACs/mol_06/mol_06_cation.xyz similarity index 100% rename from structures/water/nitroxide_ACs/mol_06/mol_06_cation_rev.xyz rename to structures/water/nitroxide_ACs/mol_06/mol_06_cation.xyz diff --git a/structures/water/nitroxide_ACs/mol_08/mol_08_rad.xyz b/structures/water/nitroxide_ACs/mol_08/mol_08_rad.xyz index a19a854..382b7f7 100755 --- a/structures/water/nitroxide_ACs/mol_08/mol_08_rad.xyz +++ b/structures/water/nitroxide_ACs/mol_08/mol_08_rad.xyz @@ -1,57 +1,57 @@ 54 -Total Energy R -1.311167208066104E+03 -C 0.57671479 0.44713852 1.49121949 -C 0.33755841 -0.99065538 1.95106614 -C 1.93861459 0.92807904 2.01083341 -N 0.58319164 0.45516595 -0.00438624 -O 1.24332105 -0.47569114 -0.57544927 -C 0.27848886 1.65164842 -0.83894094 -C 1.52826773 2.54295801 -0.93182305 -C -0.07530750 1.19258849 -2.25622160 -C -0.88344392 2.46109631 -0.21817434 -C -2.26491769 1.90647736 -0.49775306 -O -3.20405686 2.60472886 -0.83450934 -O -2.38610597 0.60193456 -0.30178184 -C -0.70659388 2.65902850 1.29683917 -C -0.55772690 1.33319462 2.02653531 -H 1.17965781 -1.64212126 1.71275574 -H -0.56708377 -1.40259016 1.49637244 -H 0.20383844 -0.99180231 3.03581346 -H 2.75209843 0.36439618 1.54991292 -H 1.98431638 0.76251816 3.09034101 -H 2.10453667 1.99057059 1.82814108 -H 2.38294616 1.94851922 -1.26192615 -H 1.78346588 3.02261095 0.01244132 -H 1.35414851 3.32661431 -1.67324801 -H 0.80734952 0.83157815 -2.78441835 -H -0.47004300 2.04859476 -2.80995592 -H -0.82576040 0.40184299 -2.26076934 -H -0.87157154 3.44080398 -0.69902504 -H -3.30762441 0.30875304 -0.44850814 -H -1.56225351 3.21055008 1.69490543 -H 0.17029628 3.28984133 1.46031077 -H -1.49637595 0.77725476 1.97821496 -H -0.35879924 1.51527727 3.08600492 -N 5.14645433 -1.28102764 -0.33138234 -C 4.54204860 -0.12084895 -1.04810755 -C 6.06979083 -2.00451454 -1.25040439 -C 5.90536743 -0.78841841 0.85326299 -C 4.07177810 -2.21001603 0.12213724 -H 5.50181265 -2.35396306 -2.11097663 -H 5.34358009 0.53102621 -1.39124690 -H 3.96846181 -0.49170386 -1.89542304 -H 3.89373630 0.41354981 -0.35833503 -H 3.41266246 -1.67923595 0.80543559 -H 3.51470306 -2.55295934 -0.74764876 -H 4.53505489 -3.05451021 0.62933200 -H 6.68730354 -0.11285605 0.51067180 -H 5.21714034 -0.26421563 1.51457715 -H 6.34422134 -1.64222589 1.36656867 -H 6.85328500 -1.31963117 -1.56975837 -H 6.50358565 -2.84899271 -0.71745277 -B -4.80406841 -1.91898076 -0.12358046 -F -6.02328573 -2.25369815 0.48289237 -F -4.60566659 -2.69157605 -1.27798122 -F -4.84120202 -0.53623578 -0.49681368 -F -3.74262031 -2.11247588 0.77593436 +Total Energy R -1.311174050276208E+03 +C -2.45969300 0.25464022 1.49711611 +C -1.51697405 1.05708944 2.39428246 +C -3.91396575 0.62527057 1.81943720 +N -2.16839976 0.62405742 0.07751745 +O -2.07250459 1.87268148 -0.16833499 +C -2.46556866 -0.24507488 -1.09801216 +C -3.94438827 -0.07648952 -1.48284774 +C -1.60640646 0.21588888 -2.27851675 +C -2.19201370 -1.73439644 -0.76976711 +C -0.74101434 -2.13589531 -0.94008778 +O -0.37670231 -3.00406937 -1.71252948 +O 0.10786817 -1.47460672 -0.16859323 +C -2.72953277 -2.13636843 0.61190724 +C -2.20606170 -1.24138909 1.72451619 +H -1.73633970 2.12529504 2.36865836 +H -0.47391844 0.90407954 2.10681145 +H -1.63970413 0.71075639 3.42364926 +H -4.12480045 1.65527726 1.52214018 +H -4.07190870 0.54238294 2.89778552 +H -4.62977034 -0.03303125 1.32499774 +H -4.18478721 0.98491868 -1.57474545 +H -4.62428034 -0.52397379 -0.75809711 +H -4.11978961 -0.55248333 -2.45052005 +H -1.92477830 1.19381667 -2.63903610 +H -1.72588202 -0.49880874 -3.09674369 +H -0.54717788 0.27336430 -2.02307207 +H -2.72366006 -2.31176778 -1.52797802 +H 1.03051982 -1.74793284 -0.34559980 +H -2.46485291 -3.17713565 0.81672106 +H -3.82115461 -2.10026049 0.57349154 +H -1.13558814 -1.40456802 1.85722730 +H -2.68369580 -1.51314575 2.66986126 +N 1.66082170 2.73499858 -0.36120944 +C 3.11927604 3.00814451 -0.49814656 +C 1.11812790 3.48133669 0.80912925 +C 0.95159992 3.16844662 -1.59880286 +C 1.44395094 1.27521793 -0.15591239 +H 1.63001728 3.14096405 1.70769292 +H 3.26214652 4.07597060 -0.65596048 +H 3.62132489 2.69175034 0.41436802 +H 3.50048626 2.44766882 -1.35011492 +H 1.83572161 0.74133299 -1.01889972 +H 1.96424655 0.96787978 0.74824538 +H 0.37797262 1.09935584 -0.05560970 +H 1.11642028 4.23547592 -1.73987726 +H 1.35215844 2.61114568 -2.44401353 +H -0.11074554 2.96206509 -1.48128294 +H 1.29257838 4.54519146 0.65689841 +H 0.05101614 3.28123137 0.88524216 +B 3.69127919 -1.53296502 0.43515575 +F 4.58923666 -2.58324215 0.67817782 +F 4.38232688 -0.40277328 -0.02722150 +F 2.75960486 -1.94939776 -0.56927289 +F 2.97900593 -1.22302596 1.60584061 diff --git a/structures/water/nitroxide_ACs/mol_13/mol_13_anion.xyz b/structures/water/nitroxide_ACs/mol_13/mol_13_anion.xyz index 4b4eae7..dae1a23 100755 --- a/structures/water/nitroxide_ACs/mol_13/mol_13_anion.xyz +++ b/structures/water/nitroxide_ACs/mol_13/mol_13_anion.xyz @@ -1,52 +1,52 @@ 49 -Total Energy R -1.121466452557524E+03 -C 2.50311144 0.69038285 -1.03008584 -C 1.23877196 0.03507305 -1.61980282 -C 2.57312209 2.12971314 -1.54739167 -N 2.57843817 0.72078465 0.45236569 -O 1.56249433 1.55092624 0.99121424 -C 2.56995202 -0.60065448 1.12911074 -C 3.19516882 -0.40970080 2.52208630 -C 1.18334268 -1.25164999 1.33441940 -C 3.44439263 -1.57543206 0.37849495 -C 3.98862108 -1.33487168 -0.80923698 -C 3.74638732 -0.05279869 -1.54281403 -H 0.34447504 0.36837231 -1.09088552 -H 1.27697330 -1.05542582 -1.57417935 -H 1.12695550 0.31429299 -2.67255458 -H 1.64095120 2.67255668 -1.37656867 -H 2.76278463 2.12368879 -2.62584943 -H 3.38550415 2.68165830 -1.06492173 -H 2.60531778 0.29182102 3.11777910 -H 4.21464791 -0.02139597 2.44190184 -H 3.23370213 -1.35976850 3.06419772 -H 0.53963566 -0.62604889 1.95620774 -H 1.30712841 -2.21041671 1.84784213 -H 0.66481725 -1.44547031 0.39712545 -H 3.63140692 -2.52049816 0.88586207 -H 4.63064459 -2.07984485 -1.27460251 -H 3.62871840 -0.24915753 -2.61486995 -H 4.62875005 0.59455387 -1.45170040 -N -2.47714614 2.22733444 0.21819130 -C -1.35395013 2.90585123 -0.49035054 -C -3.48181219 1.76460877 -0.78046032 -C -1.95917824 1.05413411 0.98120155 -C -3.11737448 3.18797685 1.15997729 -H -3.84130139 2.62767860 -1.33850603 -H -0.90897753 2.20401468 -1.19193029 -H -1.75197630 3.76811041 -1.02298352 -H -0.61690162 3.22308983 0.24428574 -H -2.36952851 3.52550588 1.87540810 -H -3.50057341 4.03324631 0.59043333 -H -3.93100085 2.68317730 1.67768888 -H -1.48482771 0.36682607 0.28511455 -H -1.23626192 1.40820004 1.71337634 -H -2.79742199 0.57067959 1.47925694 -H -3.00351386 1.05496787 -1.45277118 -H -4.30640336 1.28841671 -0.25364136 -B -2.68815958 -2.35317845 -0.27482768 -F -1.81761530 -1.71454786 -1.18229683 -F -2.90107609 -3.68504890 -0.69074241 -F -2.11821743 -2.35004204 1.01460846 -F -3.92145290 -1.66891406 -0.24500013 +Total Energy R -1.121466756139713E+03 +C 2.15366262 0.13072699 1.28010914 +C 0.74457879 0.67426391 0.98531867 +C 2.13530387 -0.49694360 2.67599787 +N 2.65900530 -0.88081830 0.31881959 +O 1.87488413 -2.06334407 0.36956436 +C 2.80746613 -0.43009250 -1.08740088 +C 3.83886240 -1.35331947 -1.76022643 +C 1.52684212 -0.47316704 -1.94984800 +C 3.36746916 0.97042634 -1.13449945 +C 3.54217306 1.74562391 -0.07019237 +C 3.15549023 1.29545360 1.30367552 +H 0.06166132 -0.14233339 0.75023688 +H 0.73911266 1.38111030 0.15377962 +H 0.35008336 1.19695025 1.86234358 +H 1.32082814 -1.21525662 2.79168135 +H 1.99764514 0.28588723 3.42925497 +H 3.07827094 -1.00907103 2.89027660 +H 3.49309147 -2.39008654 -1.74676617 +H 4.80120246 -1.30415179 -1.24263778 +H 3.99713958 -1.06534397 -2.80428087 +H 1.15409671 -1.49442894 -2.04571981 +H 1.75784812 -0.10914084 -2.95601017 +H 0.72557748 0.14697783 -1.55040146 +H 3.65321280 1.32448751 -2.12367467 +H 3.97866935 2.73570864 -0.18338990 +H 2.71881609 2.12978190 1.86458404 +H 4.05546847 0.99904250 1.85886139 +N -2.66909208 -2.13590515 0.03607098 +C -2.80019586 -3.61684509 -0.05415491 +C -1.65385437 -1.66584348 -0.94983207 +C -3.98171549 -1.49686011 -0.26254765 +C -2.23577284 -1.75894652 1.41232170 +H -0.69574417 -2.11804437 -0.70079858 +H -3.11539572 -3.88000022 -1.06251311 +H -1.83343923 -4.06646065 0.16640196 +H -3.54260358 -3.94739518 0.67017933 +H -2.97416713 -2.12894135 2.12210898 +H -1.26418733 -2.21044117 1.60850036 +H -2.16764747 -0.67478354 1.47066362 +H -4.28399665 -1.77285053 -1.27137473 +H -4.71575761 -1.85048656 0.45971004 +H -3.86692209 -0.41729828 -0.18528622 +H -1.96997967 -1.97022172 -1.94651727 +H -1.58790356 -0.58179127 -0.89192953 +B -2.34940835 2.45440498 -0.22320273 +F -2.61660213 1.60178261 0.86848624 +F -3.54805917 3.07605444 -0.63256176 +F -1.41648619 3.43694275 0.16503671 +F -1.82421503 1.70227710 -1.29477724 diff --git a/structures/water/nitroxide_ACs/mol_20/mol_20_cation_rev.xyz b/structures/water/nitroxide_ACs/mol_20/mol_20_cation.xyz similarity index 100% rename from structures/water/nitroxide_ACs/mol_20/mol_20_cation_rev.xyz rename to structures/water/nitroxide_ACs/mol_20/mol_20_cation.xyz diff --git a/structures/water/nitroxide_ACs/mol_22/mol_22_cation.xyz b/structures/water/nitroxide_ACs/mol_22/mol_22_cation.xyz index 560621d..e9b8fc7 100755 --- a/structures/water/nitroxide_ACs/mol_22/mol_22_cation.xyz +++ b/structures/water/nitroxide_ACs/mol_22/mol_22_cation.xyz @@ -1,49 +1,49 @@ 46 -Total Energy R -1.118992390878882E+03 -C -2.27924601 -0.96699731 1.15196806 -C -1.55263407 -2.17338892 1.76709438 -C -2.55180523 0.13750567 2.15407808 -N -1.36879552 -0.47070994 0.07829387 -O -0.39563475 0.15133809 0.26207690 -C -1.87404649 -0.87092565 -1.30182251 -C -2.37329845 0.41629563 -1.94948004 -C -0.77725691 -1.56826685 -2.07094129 -O -2.89334142 -1.76982588 -0.96463496 -C -3.47126337 -1.38222445 0.28478597 -H -0.62365558 -1.85438143 2.24123710 -H -1.34025745 -2.93968040 1.01987498 -H -2.21810747 -2.59137978 2.52382537 -H -1.63859237 0.42121482 2.67862563 -H -3.26687774 -0.24698568 2.88359846 -H -2.98342413 1.01294743 1.66624530 -H -1.53814136 1.09489001 -2.12449025 -H -3.12436417 0.91740578 -1.33696239 -H -2.81869217 0.13741475 -2.90554672 -H 0.04142505 -0.87866131 -2.27333755 -H -1.19917299 -1.89444343 -3.02268528 -H -0.41286329 -2.43712778 -1.52194996 -H -3.98743042 -2.24737474 0.69239695 -H -4.17429272 -0.55670345 0.14915059 -N 3.12928789 -1.46337766 0.06217755 -C 1.99021393 -1.96705746 0.88200494 -C 2.78445444 -0.12849502 -0.50741633 -C 4.34110216 -1.33468065 0.91981105 -C 3.40034600 -2.42181815 -1.04650318 -H 1.90672693 -0.23553899 -1.13907876 -H 1.77078030 -1.23943397 1.66081151 -H 1.12860043 -2.10346373 0.23240431 -H 2.27364684 -2.91974849 1.32630605 -H 3.64208461 -3.39299829 -0.61775286 -H 2.50967070 -2.49545819 -1.66872336 -H 4.23921936 -2.04996020 -1.63224044 -H 4.12370355 -0.64037350 1.72955087 -H 4.59177862 -2.31473468 1.32195496 -H 5.16043689 -0.95688805 0.31074470 -H 2.58164589 0.55876241 0.31084660 -H 3.62853673 0.22609163 -1.09664949 -B 0.48567179 3.16178452 0.03662087 -F 1.20122663 2.60676016 1.11825476 -F -0.89299511 2.91016840 0.20701626 -F 0.70542588 4.55441368 -0.00602513 -F 0.92725636 2.58027124 -1.16986489 +Total Energy R -1.118991230708315E+03 +C 0.66091537 1.79262383 1.24692074 +C 0.23886992 0.42078148 1.79265211 +C 1.46431834 2.60098421 2.24725504 +N 1.49121478 1.49842060 0.04070216 +O 2.59274375 1.10290068 0.06357987 +C 0.72233766 1.79325952 -1.24163811 +C 1.35526151 3.05402949 -1.82201079 +C 0.77266887 0.59657778 -2.16174556 +O -0.56891562 1.99000324 -0.74319987 +C -0.49283628 2.54125024 0.57288028 +H 1.11474690 -0.13432049 2.12800776 +H -0.29544683 -0.16400030 1.04478213 +H -0.42288472 0.60615924 2.63979241 +H 2.29997609 2.01828548 2.63638748 +H 0.80056926 2.85342111 3.07615232 +H 1.83463199 3.52494026 1.79978772 +H 2.38718815 2.85509183 -2.11309254 +H 1.33180779 3.88708287 -1.11785805 +H 0.77617347 3.31894317 -2.70784905 +H 1.79287033 0.43248292 -2.50815052 +H 0.14090599 0.81767048 -3.02319143 +H 0.40355021 -0.29768124 -1.66003590 +H -1.44337339 2.35281312 1.06522760 +H -0.30098090 3.61637345 0.53302139 +N -3.62041007 -0.76664638 -0.01476093 +C -4.42526374 -2.01687879 -0.10987751 +C -3.24929167 -0.52143609 1.40762960 +C -2.38486406 -0.90499214 -0.83811750 +C -4.42019868 0.38541387 -0.51907348 +H -4.16119986 -0.45549320 1.99870876 +H -3.82854049 -2.84467234 0.26954872 +H -5.32813140 -1.89880027 0.48688239 +H -4.68347385 -2.18652066 -1.15369948 +H -4.69613745 0.19353789 -1.55446808 +H -5.31316717 0.48822729 0.09488260 +H -3.81168135 1.28597431 -0.45274386 +H -1.80627930 -1.74606752 -0.46112318 +H -2.67478326 -1.08184784 -1.87275917 +H -1.81316455 0.01725155 -0.76090678 +H -2.63246157 -1.34712637 1.75786621 +H -2.69669558 0.41348776 1.46753071 +B 2.20205389 -2.55608072 0.00451770 +F 0.81445458 -2.35217703 -0.14925023 +F 2.63663953 -1.96572975 1.20945566 +F 2.46978621 -3.94086231 0.03775558 +F 2.88778086 -1.97013536 -1.07897947 diff --git a/structures/water/nitroxide_ACs/mol_23/mol_23_cation_rev.xyz b/structures/water/nitroxide_ACs/mol_23/mol_23_cation.xyz similarity index 100% rename from structures/water/nitroxide_ACs/mol_23/mol_23_cation_rev.xyz rename to structures/water/nitroxide_ACs/mol_23/mol_23_cation.xyz diff --git a/structures/water/nitroxide_ACs/mol_24/mol_24_cation_rev.xyz b/structures/water/nitroxide_ACs/mol_24/mol_24_cation.xyz similarity index 100% rename from structures/water/nitroxide_ACs/mol_24/mol_24_cation_rev.xyz rename to structures/water/nitroxide_ACs/mol_24/mol_24_cation.xyz diff --git a/structures/water/nitroxide_ACs/mol_25/mol_25_cation_rev.xyz b/structures/water/nitroxide_ACs/mol_25/mol_25_cation.xyz similarity index 100% rename from structures/water/nitroxide_ACs/mol_25/mol_25_cation_rev.xyz rename to structures/water/nitroxide_ACs/mol_25/mol_25_cation.xyz diff --git a/structures/water/nitroxide_ACs/mol_26/mol_26_cation_rev.xyz b/structures/water/nitroxide_ACs/mol_26/mol_26_cation.xyz similarity index 100% rename from structures/water/nitroxide_ACs/mol_26/mol_26_cation_rev.xyz rename to structures/water/nitroxide_ACs/mol_26/mol_26_cation.xyz diff --git a/structures/water/nitroxide_ACs/mol_27/mol_27_cation_rev.xyz b/structures/water/nitroxide_ACs/mol_27/mol_27_cation.xyz similarity index 100% rename from structures/water/nitroxide_ACs/mol_27/mol_27_cation_rev.xyz rename to structures/water/nitroxide_ACs/mol_27/mol_27_cation.xyz diff --git a/structures/water/nitroxide_ACs/mol_28/mol_28_cation_rev.xyz b/structures/water/nitroxide_ACs/mol_28/mol_28_cation.xyz similarity index 100% rename from structures/water/nitroxide_ACs/mol_28/mol_28_cation_rev.xyz rename to structures/water/nitroxide_ACs/mol_28/mol_28_cation.xyz diff --git a/structures/water/nitroxide_ACs/mol_28/mol_28_rad.xyz b/structures/water/nitroxide_ACs/mol_28/mol_28_rad.xyz index 4cf1033..d24b899 100755 --- a/structures/water/nitroxide_ACs/mol_28/mol_28_rad.xyz +++ b/structures/water/nitroxide_ACs/mol_28/mol_28_rad.xyz @@ -1,70 +1,70 @@ 67 -Total Energy R -1.581509517791566E+03 -C -1.14733965 1.12873157 0.64231334 -C -1.19689483 2.40035288 -0.21776656 -C -0.92407212 2.19226494 -1.70082467 -C -1.29577928 1.45718924 2.14410214 -C -2.56886351 2.18889300 2.55019832 -N 0.15530183 0.42945668 0.46242390 -O 1.23714763 0.92761076 0.89756615 -C 0.08028304 -0.95707996 -0.05829645 -C 0.67567057 -1.06132862 -1.48431796 -C 2.10616428 -0.56846772 -1.66287578 -C 0.75949704 -1.94789437 0.89769078 -C 0.25412711 -1.92074075 2.33300063 -C -1.41382805 -1.12495281 -0.14466568 -C -2.09023913 0.04722907 0.17656061 -C -3.46475752 0.12099241 0.03177868 -C -4.16386096 -1.01043831 -0.39445321 -C -5.63487664 -0.90768758 -0.54229632 -O -6.28099429 0.09335196 -0.29908227 -O -6.20960400 -2.03251901 -0.97965276 -C -3.48255477 -2.19808332 -0.67931806 -C -2.10076673 -2.25517242 -0.56409510 -H -0.47987532 3.11221217 0.20354853 -H -2.18655861 2.84710034 -0.09083265 -H 0.06956451 1.77554766 -1.88136698 -H -0.98182573 3.14677295 -2.23062738 -H -1.65588151 1.51651351 -2.15300996 -H -0.42651093 2.05930550 2.42518207 -H -1.22559229 0.51970971 2.70234889 -H -2.67026196 3.15680773 2.05398530 -H -2.54862333 2.37565748 3.62726524 -H -3.46710577 1.60289421 2.34179820 -H 0.01987883 -0.51875669 -2.17066566 -H 0.60757830 -2.11724600 -1.76488134 -H 2.17764842 0.51374209 -1.53540454 -H 2.44629345 -0.80301619 -2.67545106 -H 2.80301666 -1.03766026 -0.96593089 -H 1.83607079 -1.76612068 0.88350683 -H 0.61021300 -2.94260199 0.46801440 -H 0.49168074 -0.97529248 2.82662666 -H 0.72860481 -2.71968997 2.90894822 -H -0.82839160 -2.06968679 2.38773573 -H -4.00006308 1.04172506 0.22978490 -H -7.16404326 -1.89624520 -1.05833913 -H -4.02991954 -3.07423224 -1.00391299 -H -1.56848653 -3.16837120 -0.80838381 -N 2.56791648 4.61552336 -0.31270085 -C 2.30844745 4.44417198 1.14581895 -C 2.63380158 3.27686123 -0.96484302 -C 1.46483053 5.40991388 -0.92440688 -C 3.86229603 5.32771404 -0.50855168 -H 3.45764799 2.71546180 -0.52805042 -H 1.35202465 3.94125304 1.27597480 -H 3.10900159 3.84399586 1.57465194 -H 2.28306423 5.42733165 1.61272565 -H 3.79991528 6.30576756 -0.03476735 -H 4.65700040 4.73934090 -0.05334295 -H 4.04153513 5.43855830 -1.57667765 -H 0.52757530 4.87428094 -0.78506257 -H 1.41970335 6.38072038 -0.43390517 -H 1.67196066 5.53397149 -1.98590579 -H 1.69538388 2.76109314 -0.78363464 -H 2.79447827 3.41547672 -2.03269334 -B 3.74509638 -4.08223611 0.01430049 -F 2.88565107 -3.95807068 -1.09658840 -F 4.78968817 -4.97806645 -0.30176731 -F 4.29191276 -2.82239083 0.33552406 -F 3.02221331 -4.57728982 1.11972320 +Total Energy R -1.581512862894210E+03 +C -0.52681055 0.43937050 -0.73097714 +C -1.30265925 1.74306982 -0.97102883 +C -1.74872529 2.46852798 0.29127857 +C -0.22196233 -0.29201882 -2.05740623 +C 0.62257028 0.47300098 -3.06878480 +N -1.32119169 -0.48890348 0.12078406 +O -2.38229953 -1.03411159 -0.30916841 +C -0.68951022 -0.89772625 1.39892619 +C -1.44719596 -0.31357941 2.61735277 +C -2.94258165 -0.59663268 2.68574523 +C -0.57832073 -2.42609039 1.49832621 +C 0.14367647 -3.10121967 0.34047035 +C 0.63695320 -0.19544733 1.27224903 +C 0.69472032 0.60682041 0.13752291 +C 1.78640878 1.42830871 -0.08045003 +C 2.85120890 1.39327182 0.82116505 +C 4.02516018 2.25320594 0.54478090 +O 4.08743428 3.05814840 -0.36468863 +O 5.03563744 2.07465979 1.40141360 +C 2.80698280 0.55385282 1.93750313 +C 1.68953287 -0.23391370 2.17489263 +H -2.16841618 1.50596946 -1.59859517 +H -0.66357581 2.40462985 -1.56201200 +H -2.40267726 1.84957163 0.90961222 +H -2.30346089 3.37317948 0.02867409 +H -0.89479981 2.76852009 0.90552298 +H -1.18480534 -0.54929795 -2.50894410 +H 0.27616072 -1.23406832 -1.81504867 +H 0.15329739 1.40868939 -3.38192648 +H 0.75488984 -0.14090452 -3.96378874 +H 1.61938344 0.70228987 -2.68627277 +H -1.28676320 0.76778345 2.63557537 +H -0.94816562 -0.71313077 3.50625450 +H -3.48151134 -0.08866996 1.88466344 +H -3.33954376 -0.22681737 3.63528132 +H -3.17312485 -1.66310884 2.62524414 +H -1.58302067 -2.84401364 1.60177037 +H -0.05682172 -2.63731394 2.43710631 +H -0.41647978 -3.00766251 -0.59298951 +H 0.26286146 -4.16836070 0.54549348 +H 1.14010804 -2.68005586 0.18143537 +H 1.82773414 2.09196478 -0.93555799 +H 5.76180789 2.66697530 1.16273100 +H 3.64099231 0.52238373 2.62724941 +H 1.64352715 -0.86668587 3.05480624 +N -5.99335055 0.18924045 -0.60807924 +C -5.98733391 -0.84412626 0.46715129 +C -7.32633773 0.85257379 -0.65615322 +C -4.93741080 1.20341312 -0.32506660 +C -5.71120172 -0.45826382 -1.92093164 +H -8.08525357 0.10045745 -0.86479551 +H -6.17132697 -0.35522311 1.42241518 +H -6.77243185 -1.56871613 0.25788579 +H -5.01563156 -1.33362302 0.47503715 +H -4.73214549 -0.93194627 -1.87398818 +H -6.48135978 -1.20193071 -2.11806908 +H -5.72124678 0.30731453 -2.69512523 +H -5.14819174 1.66881269 0.63629087 +H -3.97937932 0.69068969 -0.30034450 +H -4.94950790 1.95096743 -1.11674479 +H -7.51780341 1.32273338 0.30694762 +H -7.31357905 1.60320833 -1.44469853 +B 4.50882462 -1.37670573 -1.02406760 +F 5.26937103 -2.23941914 -1.84432663 +F 4.89798314 -0.04238337 -1.26473804 +F 3.14145137 -1.53457772 -1.32370236 +F 4.73772495 -1.69933081 0.32948498 diff --git a/structures/water/nitroxide_ACs/mol_29/mol_29_cation_rev.xyz b/structures/water/nitroxide_ACs/mol_29/mol_29_cation.xyz similarity index 100% rename from structures/water/nitroxide_ACs/mol_29/mol_29_cation_rev.xyz rename to structures/water/nitroxide_ACs/mol_29/mol_29_cation.xyz diff --git a/structures/water/nitroxide_ACs/mol_30/mol_30_anion.xyz b/structures/water/nitroxide_ACs/mol_30/mol_30_anion.xyz index 0efc272..56c1aaf 100755 --- a/structures/water/nitroxide_ACs/mol_30/mol_30_anion.xyz +++ b/structures/water/nitroxide_ACs/mol_30/mol_30_anion.xyz @@ -1,61 +1,61 @@ 58 -Total Energy R -1.612947676225750E+03 -C 0.62456219 0.94686938 0.17822950 -C 0.23750710 2.34940877 -0.29730256 -C -0.10601818 0.65782062 1.50176868 -N 0.33999731 -0.00721154 -0.92694381 -O -1.00898601 -0.36189869 -1.03111338 -C 1.26351148 -1.16958246 -0.83263780 -C 1.47169800 -1.72135663 -2.24542606 -C 0.78446561 -2.31327886 0.07910889 -C 2.48972131 -0.47434953 -0.27217770 -C 2.12163479 0.74478752 0.30745489 -C 3.09770727 1.59794083 0.81646744 -C 2.81435646 2.93444804 1.41867320 -O 3.27747332 3.97106129 0.99149906 -O 2.05044184 2.87870619 2.50585501 -C 4.44456748 1.23960238 0.72497065 -C 4.80864129 0.03546355 0.15209189 -C 3.83359341 -0.83512871 -0.34084966 -C 4.33658468 -2.08970321 -0.97404662 -O 5.14263894 -2.10211891 -1.88090443 -O 3.86289255 -3.19944096 -0.41499828 -H -0.81490645 2.34768081 -0.59338036 -H 0.83584631 2.65247448 -1.16047567 -H 0.34983483 3.10077007 0.48811122 -H -1.18207210 0.61369010 1.32449714 -H 0.08692465 1.45764958 2.21730587 -H 0.20539740 -0.28087012 1.96085217 -H 0.50039540 -1.98784605 -2.67159962 -H 2.08592588 -2.62504784 -2.25351578 -H 1.93663951 -0.97528056 -2.89501057 -H -0.20853727 -2.63985820 -0.23717303 -H 0.73220122 -2.02288727 1.12862485 -H 1.46328129 -3.16299706 0.00260834 -H 1.89933402 3.77339007 2.84473086 -H 5.20782940 1.90910750 1.10581397 -H 5.85642028 -0.23535906 0.08508058 -H 4.21798784 -3.97282594 -0.87734092 -N -3.63456400 -2.15915711 1.49889642 -C -3.97537005 -0.71120280 1.40355104 -C -4.63409939 -2.85532102 2.35489001 -C -3.64005944 -2.75751931 0.13355650 -C -2.27556233 -2.30230217 2.09273744 -H -4.62652305 -2.39887929 3.34324113 -H -4.98206597 -0.61570397 1.00177829 -H -3.92486070 -0.27587574 2.40034754 -H -3.26086946 -0.23065762 0.74096916 -H -1.57283272 -1.76811872 1.46007869 -H -2.28409303 -1.87551114 3.09428350 -H -2.01982584 -3.35990629 2.13509822 -H -4.62956241 -2.62590470 -0.30097331 -H -2.89096712 -2.25047134 -0.47245832 -H -3.40351399 -3.81704979 0.21647517 -H -5.61793768 -2.75012945 1.90052844 -H -4.36345423 -3.90750486 2.42519589 -B -4.12693924 1.80082761 -1.48673425 -F -3.16871522 2.29133926 -2.39779302 -F -5.36405608 2.44447741 -1.71591334 -F -4.28387005 0.41220894 -1.66867750 -F -3.70332179 2.06689830 -0.16792198 +Total Energy R -1.612952979125795E+03 +C 0.38855935 -2.13101678 -0.23477562 +C -0.68024185 -2.41735109 0.82367191 +C 1.05717919 -3.45518560 -0.64400544 +N -0.25475792 -1.38170200 -1.34166684 +O -1.01057618 -2.17090644 -2.21132618 +C 0.75251489 -0.52167522 -2.01847909 +C 0.00811203 0.66861930 -2.63030642 +C 1.57981653 -1.22301494 -3.11421006 +C 1.60325786 -0.15607898 -0.81602859 +C 1.40011784 -1.08832550 0.20766429 +C 2.00829685 -0.90568974 1.44707533 +C 1.81991868 -1.81175557 2.61739925 +O 1.41512926 -1.43227377 3.69653389 +O 2.18951763 -3.06915031 2.38883888 +C 2.79374676 0.22718508 1.67113688 +C 2.99528698 1.14711760 0.66017091 +C 2.41621964 0.95365025 -0.59608196 +C 2.68655622 2.01244569 -1.61052700 +O 2.52768439 3.19724035 -1.40266872 +O 3.17617565 1.54104021 -2.75454519 +H -1.51898658 -2.93767718 0.35365363 +H -1.05143638 -1.48923626 1.26187330 +H -0.30929190 -3.06068066 1.62509763 +H 0.31403952 -4.12365025 -1.08568838 +H 1.47815557 -3.95149275 0.23101835 +H 1.85949534 -3.31447276 -1.36850725 +H -0.76658184 0.29573913 -3.30596331 +H 0.66688988 1.31203062 -3.21719277 +H -0.47119556 1.27126580 -1.85679565 +H 0.91507460 -1.80663372 -3.75559216 +H 2.33672666 -1.89395744 -2.70573559 +H 2.09215168 -0.48778403 -3.73549040 +H 2.03497398 -3.60165198 3.18301217 +H 3.24700610 0.38505186 2.64338387 +H 3.60727740 2.02341155 0.84174345 +H 3.31095458 2.27017114 -3.37745037 +N -4.18572780 -0.11044440 -0.29428513 +C -2.97566036 0.48844602 -0.92969771 +C -5.37964230 0.72076610 -0.61278071 +C -4.38499001 -1.49066687 -0.81788890 +C -3.99842729 -0.16324165 1.18277523 +H -5.21467673 1.72798162 -0.23364778 +H -3.15006980 0.55033793 -2.00301822 +H -2.82793367 1.48574625 -0.51889144 +H -2.10818970 -0.14471252 -0.73256572 +H -3.12628906 -0.77455386 1.40227860 +H -3.85214338 0.84942540 1.55319853 +H -4.88739873 -0.60268998 1.63235453 +H -4.50572698 -1.44017916 -1.89858860 +H -3.51143510 -2.08946959 -0.56736963 +H -5.27745258 -1.91371021 -0.35935791 +H -5.51120084 0.74371103 -1.69324785 +H -6.25377273 0.27878920 -0.13743578 +B -0.66547534 2.46571816 1.55956754 +F -1.86637901 3.05536561 2.01676255 +F -0.73795933 1.07110249 1.72793080 +F -0.48544382 2.77677363 0.19742975 +F 0.41918674 2.97479782 2.30603418 diff --git a/structures/water/nitroxide_ACs/mol_30/mol_30_cation.xyz b/structures/water/nitroxide_ACs/mol_30/mol_30_cation.xyz index 7988727..1b488ce 100755 --- a/structures/water/nitroxide_ACs/mol_30/mol_30_cation.xyz +++ b/structures/water/nitroxide_ACs/mol_30/mol_30_cation.xyz @@ -1,61 +1,61 @@ 58 -Total Energy R -1.612645276568018E+03 -C 0.38164422 -1.48430223 -1.33213831 -C -0.80156240 -1.92621678 -0.45029211 -C 0.80908648 -2.56987326 -2.31630606 -N -0.14368040 -0.32105614 -2.12672837 -O -0.93745526 -0.44524897 -2.97963278 -C 0.38005418 1.02196901 -1.69556167 -C -0.81280776 1.70701879 -1.00437635 -C 0.83015045 1.76185377 -2.95430815 -C 1.49294689 0.58257727 -0.76833799 -C 1.49930609 -0.79866776 -0.57925301 -C 2.50123702 -1.40483599 0.17968857 -C 2.55182189 -2.87229549 0.45813822 -O 1.60620704 -3.54637051 0.79718054 -O 3.78357962 -3.35902874 0.32321331 -C 3.49148951 -0.60936912 0.74551220 -C 3.48272430 0.76255504 0.56445516 -C 2.48937178 1.37617821 -0.19315672 -C 2.53311136 2.86405585 -0.31642936 -O 1.56684704 3.59229291 -0.31500398 -O 3.78195421 3.32120344 -0.39906712 -H -1.63583820 -2.23215561 -1.08363182 -H -1.11463212 -1.12721737 0.22055033 -H -0.46558335 -2.77311154 0.14336800 -H -0.03930207 -2.86700945 -2.93388486 -H 1.13672678 -3.44301568 -1.75382807 -H 1.62631759 -2.22466526 -2.95095073 -H -1.63974360 1.80177430 -1.71011420 -H -0.48502276 2.69660292 -0.69653807 -H -1.13371457 1.15274480 -0.12312301 -H -0.01143748 1.87970865 -3.63784379 -H 1.64018285 1.22806936 -3.45332987 -H 1.17739198 2.75387496 -2.67053898 -H 3.79040061 -4.29817192 0.55878753 -H 4.27254877 -1.06422512 1.34166629 -H 4.25695293 1.36312454 1.02390757 -H 3.76993036 4.28888091 -0.42482666 -N -4.75138550 -0.04221165 -0.08593294 -C -3.99626680 -0.20693769 -1.35963764 -C -4.40232564 1.27306608 0.52400406 -C -6.21467579 -0.09303464 -0.36021661 -C -4.38029418 -1.14075123 0.85181344 -H -3.33295310 1.29426845 0.72252324 -H -4.27050637 0.59812372 -2.03894722 -H -2.93780331 -0.16012469 -1.12805200 -H -4.24701939 -1.17232304 -1.79561318 -H -4.63466446 -2.09346468 0.39045536 -H -3.31143033 -1.08812834 1.04758173 -H -4.93701529 -1.00985165 1.77822773 -H -6.47046767 0.71233675 -1.04637390 -H -6.45341949 -1.05647620 -0.80735742 -H -6.75128884 0.02939807 0.57908783 -H -4.67399824 2.06372856 -0.17327619 -H -4.95798370 1.38445412 1.45349157 -B -0.32050213 0.48642899 2.81095940 -F -0.58322733 0.65582586 4.18684932 -F -1.54416297 0.32374343 2.12127007 -F 0.34747383 1.62393796 2.31734239 -F 0.47794018 -0.65763435 2.62201703 +Total Energy R -1.612647183053185E+03 +C 0.39974382 -1.95734488 -0.28523765 +C 1.25009892 -1.34536415 -1.41208115 +C 0.39904943 -3.48396746 -0.33225852 +N 1.08028388 -1.53125413 0.98716905 +O 2.13015727 -1.93688362 1.31043262 +C 0.32521393 -0.50069506 1.78489182 +C 1.09505675 0.81568141 1.57543001 +C 0.32688415 -0.95051497 3.24295626 +C -1.00791656 -0.54596917 1.07529746 +C -0.95964228 -1.32814234 -0.07738890 +C -2.10841304 -1.52030919 -0.84703958 +C -2.12937014 -2.31935966 -2.11032183 +O -1.32430110 -2.21416549 -3.00717829 +O -3.17046866 -3.14643995 -2.15677430 +C -3.29648646 -0.91636715 -0.44780475 +C -3.34534732 -0.14559556 0.70120478 +C -2.20650750 0.04561717 1.47807425 +C -2.33466082 0.90642300 2.69395133 +O -1.56018683 1.78010545 3.01091751 +O -3.43567587 0.62359568 3.38621388 +H 2.23609772 -1.81020720 -1.41061078 +H 1.36014485 -0.26916544 -1.29374311 +H 0.74657237 -1.55478792 -2.35279793 +H 1.42165227 -3.85855218 -0.27626504 +H -0.02298916 -3.80190662 -1.28522714 +H -0.19473355 -3.90268735 0.48124417 +H 2.12140920 0.69916673 1.92384105 +H 0.59325414 1.58055948 2.16364408 +H 1.09241342 1.11517951 0.52796723 +H 1.35254880 -1.04540599 3.60094114 +H -0.19645695 -1.89998222 3.36250772 +H -0.16929855 -0.18974434 3.84359275 +H -3.18018016 -3.61011786 -3.00706122 +H -4.19358045 -1.04843261 -1.03970810 +H -4.27998437 0.31588711 0.99416504 +H -3.51200912 1.23248525 4.13553605 +N -1.18584932 3.00494289 -1.63731404 +C -2.62845208 2.77834441 -1.93511861 +C -1.02449123 3.31322248 -0.18819704 +C -0.41463138 1.77408558 -1.96720127 +C -0.67563629 4.14360349 -2.45194723 +H -1.58195283 4.22007640 0.04020163 +H -2.97836350 1.93800255 -1.33694091 +H -3.18351386 3.67963946 -1.68064794 +H -2.73668791 2.55580397 -2.99522446 +H -0.79490220 3.89997112 -3.50623442 +H -1.24812828 5.03579687 -2.20464028 +H 0.37681346 4.29435506 -2.21784752 +H -0.80017165 0.95630208 -1.36380345 +H -0.54178598 1.55097888 -3.02525788 +H 0.63591857 1.95050765 -1.74264832 +H -1.41632962 2.47805508 0.38684538 +H 0.03313821 3.45658620 0.02527999 +B 4.60076583 0.44570019 -0.23257271 +F 3.53105983 1.16499015 -0.80486059 +F 5.82076670 1.04989936 -0.60366857 +F 4.48106943 0.45574732 1.17303316 +F 4.57744671 -0.88646684 -0.69399033 diff --git a/structures/water/nitroxide_ACs/mol_31/mol_31_cation_rev.xyz b/structures/water/nitroxide_ACs/mol_31/mol_31_cation.xyz similarity index 100% rename from structures/water/nitroxide_ACs/mol_31/mol_31_cation_rev.xyz rename to structures/water/nitroxide_ACs/mol_31/mol_31_cation.xyz diff --git a/structures/water/nitroxide_ACs/mol_32/mol_32_cation_rev.xyz b/structures/water/nitroxide_ACs/mol_32/mol_32_cation.xyz similarity index 100% rename from structures/water/nitroxide_ACs/mol_32/mol_32_cation_rev.xyz rename to structures/water/nitroxide_ACs/mol_32/mol_32_cation.xyz diff --git a/structures/water/nitroxide_ACs/mol_33/mol_33_cation_rev.xyz b/structures/water/nitroxide_ACs/mol_33/mol_33_cation.xyz similarity index 100% rename from structures/water/nitroxide_ACs/mol_33/mol_33_cation_rev.xyz rename to structures/water/nitroxide_ACs/mol_33/mol_33_cation.xyz diff --git a/structures/water/nitroxide_ACs/mol_34/mol_34_cation_rev.xyz b/structures/water/nitroxide_ACs/mol_34/mol_34_cation.xyz similarity index 100% rename from structures/water/nitroxide_ACs/mol_34/mol_34_cation_rev.xyz rename to structures/water/nitroxide_ACs/mol_34/mol_34_cation.xyz diff --git a/structures/water/nitroxide_ACs/mol_35/mol_35_rad.xyz b/structures/water/nitroxide_ACs/mol_35/mol_35_rad.xyz index 35c4e5c..2ea47e2 100755 --- a/structures/water/nitroxide_ACs/mol_35/mol_35_rad.xyz +++ b/structures/water/nitroxide_ACs/mol_35/mol_35_rad.xyz @@ -1,58 +1,58 @@ 55 -Total Energy R -1.291504135906867E+03 -C -1.19849071 -1.98763748 -0.96420348 -C -2.00108848 -3.25659437 -1.25860548 -C -0.34166560 -1.58593886 -2.16160221 -N -0.34750673 -2.20061740 0.23263382 -O 0.55755208 -3.08704420 0.26173255 -C -0.75155383 -1.45083829 1.44815490 -C -1.30213593 -2.41881935 2.49684800 -C 0.43536607 -0.66117921 1.99290699 -C -1.82596957 -0.56836817 0.86809957 -C -2.06924868 -0.86399739 -0.46690279 -C -3.00266253 -0.14600695 -1.19622989 -C -3.67865812 0.86831033 -0.54027588 -N -4.67856441 1.63945766 -1.28771553 -C -3.45920016 1.17764630 0.79313856 -C -2.51835459 0.44723039 1.50929231 -H -1.32880375 -4.07514948 -1.52662355 -H -2.67614118 -3.07611426 -2.09844123 -H -2.59446753 -3.55488636 -0.39119378 -H 0.39047181 -2.36550732 -2.38405057 -H 0.18077244 -0.64634150 -1.97456947 -H -0.98037371 -1.45707462 -3.03844668 -H -0.52054299 -3.11024409 2.82069090 -H -2.14156947 -2.99345141 2.09857451 -H -1.64632912 -1.85596589 3.36770948 -H 1.23109633 -1.34192250 2.30299653 -H 0.12112684 -0.08259721 2.86453550 -H 0.82777076 0.02576092 1.24231877 -H -3.19179757 -0.35788033 -2.24362956 -H -4.42442768 1.72633695 -2.27325448 -H -4.78018553 2.58354343 -0.91202811 -H -5.59914755 1.19658905 -1.24997908 -H -4.00850245 1.98551696 1.26411589 -H -2.32419404 0.68494295 2.54919977 -N 4.02923590 -0.27087363 -0.35944833 -C 4.65395286 0.91638514 -1.00833850 -C 2.68162955 -0.50883190 -0.95224511 -C 4.88634875 -1.46874093 -0.58199839 -C 3.89346930 -0.02144146 1.10435835 -H 2.06828155 0.37425064 -0.78529413 -H 4.74487252 0.72247287 -2.07580087 -H 4.01851421 1.78242283 -0.83487043 -H 5.63805747 1.07637013 -0.57101051 -H 4.88339468 0.16667869 1.51705279 -H 3.25150001 0.84461403 1.25146989 -H 3.45482795 -0.90204246 1.56885540 -H 4.98260173 -1.63637841 -1.65340432 -H 5.86502761 -1.28627451 -0.14126597 -H 4.41524245 -2.32837130 -0.10852795 -H 2.80070275 -0.69072182 -2.01915071 -H 2.23850783 -1.37815812 -0.47039806 -B 0.51454379 2.91697877 0.12833833 -F 1.90472079 2.69211810 0.23713557 -F 0.28846756 4.21322389 -0.38150027 -F -0.04493603 1.96657815 -0.74867518 -F -0.07736402 2.80343640 1.40150617 +Total Energy R -1.291509198300320E+03 +C 0.35736997 -1.82610034 1.43392095 +C 0.99528246 -2.87112893 2.35226784 +C -0.41474098 -0.78459703 2.23671474 +N -0.54217517 -2.49387476 0.46039497 +O -1.56505832 -3.14325653 0.83099046 +C -0.04001706 -2.54964905 -0.93595002 +C 0.36939587 -3.98218172 -1.28363218 +C -1.10431585 -2.03056565 -1.89788100 +C 1.14477031 -1.62520864 -0.82539665 +C 1.35694595 -1.21758888 0.48574309 +C 2.37936894 -0.33857708 0.80040789 +C 3.17282719 0.11463265 -0.23946066 +N 4.18853389 1.12770115 0.05436758 +C 2.99242559 -0.29120928 -1.55227397 +C 1.96307467 -1.17660133 -1.85102851 +H 0.22725356 -3.36360581 2.95351418 +H 1.70102401 -2.38171499 3.02761946 +H 1.53211659 -3.62711894 1.77462587 +H -1.21939420 -1.26075539 2.80146768 +H -0.84049783 -0.02433923 1.58215801 +H 0.25877273 -0.29648120 2.94482690 +H -0.50259862 -4.64025996 -1.26154734 +H 1.11564750 -4.35895306 -0.58044252 +H 0.79432701 -4.00656642 -2.28980480 +H -2.00740455 -2.64203332 -1.83534192 +H -0.72731194 -2.08018724 -2.92193154 +H -1.35970303 -0.99365766 -1.67378301 +H 2.54393139 0.00325853 1.81694180 +H 3.74235463 2.05628046 0.09905386 +H 4.91179479 1.16140974 -0.66455942 +H 4.64720216 0.95876079 0.95034673 +H 3.63691042 0.09248703 -2.33573755 +H 1.80222201 -1.49702492 -2.87457587 +N -3.62788395 1.08412583 -0.17134955 +C -4.04269675 0.80751268 -1.57614164 +C -4.59206613 2.03349421 0.45349207 +C -3.61429033 -0.19091778 0.60165132 +C -2.26384864 1.68781474 -0.16572882 +H -4.58954115 2.96061765 -0.11702596 +H -5.03877059 0.36850547 -1.56721213 +H -4.05056871 1.74505822 -2.12924461 +H -3.33173213 0.11449092 -2.02167049 +H -1.56229906 0.97387497 -0.59081420 +H -2.28363117 2.59737045 -0.76319752 +H -1.99021287 1.91988735 0.86116987 +H -4.61689216 -0.61521933 0.58863879 +H -2.91111075 -0.87633247 0.13387682 +H -3.31097289 0.02391977 1.62436285 +H -5.58403197 1.58527883 0.43874327 +H -4.28053481 2.22183240 1.47944987 +B 1.05027266 3.07862273 0.08001195 +F 0.74220137 2.22896007 -0.99260948 +F 0.36167481 4.29477286 -0.05789968 +F 0.71370524 2.47091381 1.29926845 +F 2.45758752 3.34465536 0.07101757 diff --git a/structures/water/nitroxide_ACs/mol_36/mol_36_cation.xyz b/structures/water/nitroxide_ACs/mol_36/mol_36_cation.xyz index 9d388a1..4b92f0b 100755 --- a/structures/water/nitroxide_ACs/mol_36/mol_36_cation.xyz +++ b/structures/water/nitroxide_ACs/mol_36/mol_36_cation.xyz @@ -1,61 +1,61 @@ 58 -Total Energy R -1.389112153967977E+03 -C 0.68601107 -1.38644418 1.57197012 -C -0.40148316 -1.12674291 2.60003216 -C 1.46890521 -2.66865022 1.93582218 -N 0.01043207 -1.67954412 0.25002645 -O -1.13757672 -1.93497218 0.24637998 -C 0.75232463 -1.75904128 -1.06757903 -C 1.03509326 -3.26217975 -1.28724438 -C -0.21357155 -1.25649409 -2.14696120 -C 2.01302490 -0.91451849 -1.01336860 -C 2.34780954 -0.12585740 0.11937839 -C 1.65467696 -0.23664240 1.35569851 -C 1.96320461 0.60061890 2.39566990 -C 2.98911640 1.56206146 2.27011562 -C 3.70897359 1.65480045 1.11313413 -C 3.41302099 0.81054759 0.01360630 -C 4.16531587 0.87927165 -1.18311200 -C 3.87177924 0.05190754 -2.23187247 -C 2.78197067 -0.83671453 -2.14909065 -H -1.08617176 -1.97180309 2.66424492 -H -0.95981604 -0.21954044 2.36884739 -H 0.06731249 -1.01544718 3.57610572 -H 0.81789020 -3.54456814 1.91359704 -H 1.82880899 -2.52032434 2.95479435 -H 2.33117011 -2.82590493 1.29028847 -H 0.10759475 -3.83229382 -1.21435117 -H 1.77060558 -3.65736366 -0.59034509 -H 1.42493775 -3.36668675 -2.29993471 -H -1.11062403 -1.87299460 -2.18881283 -H 0.29245981 -1.33058688 -3.10835416 -H -0.48342193 -0.21623278 -1.97394646 -H 1.44319051 0.52541933 3.34207074 -H 3.21082461 2.21047378 3.11041158 -H 4.51801042 2.37183790 1.01719576 -H 4.97951068 1.59389860 -1.24919031 -H 4.45536147 0.09061959 -3.14486786 -H 2.54173956 -1.44222729 -3.01586892 -N -4.48712671 0.04063852 -0.06814852 -C -4.05735699 -0.71020322 1.14535005 -C -3.52733792 -0.21807906 -1.18021790 -C -5.84924850 -0.40612452 -0.47422685 -C -4.50850947 1.49957957 0.23806814 -H -2.54093240 0.11325334 -0.86725496 -H -4.02651572 -1.77195405 0.90810930 -H -3.07125719 -0.35907498 1.44033286 -H -4.77575658 -0.52413830 1.94199074 -H -5.21453478 1.67692762 1.04749478 -H -3.50826102 1.80804818 0.53452880 -H -4.81713445 2.03915418 -0.65565537 -H -5.81635596 -1.47237239 -0.69142876 -H -6.54082803 -0.21044254 0.34337102 -H -6.14847969 0.14903069 -1.36163171 -H -3.52331603 -1.28545437 -1.39375026 -H -3.85289208 0.33913906 -2.05728071 -B -0.42639325 2.30940844 -0.44090034 -F 0.28882833 3.08412399 0.49092227 -F -1.59630195 2.99363703 -0.83062890 -F 0.37514338 2.06928085 -1.57291690 -F -0.79055789 1.07741501 0.15357592 +Total Energy R -1.389117148063122E+03 +C -2.31164163 0.99328370 0.62821416 +C -2.24046603 2.45061939 1.03836786 +C -3.73779811 0.44751121 0.85968782 +N -2.06094969 0.90422706 -0.85647471 +O -2.01056610 1.89135507 -1.49375926 +C -1.92114144 -0.41989854 -1.58178349 +C -3.28879233 -0.65824934 -2.25253726 +C -0.83887655 -0.21782553 -2.64925873 +C -1.51134546 -1.51481025 -0.61174440 +C -1.08133923 -1.21062635 0.70557940 +C -1.29695715 0.06961091 1.28461266 +C -0.74663235 0.37572298 2.50087078 +C -0.02163718 -0.59741711 3.22466033 +C 0.10167357 -1.86991617 2.74129149 +C -0.42952037 -2.21205551 1.47210376 +C -0.32393221 -3.52292322 0.95023327 +C -0.82676301 -3.81550997 -0.28841376 +C -1.39962222 -2.80115226 -1.08150052 +H -2.97980162 3.03711295 0.49275457 +H -1.25158076 2.87588081 0.87386470 +H -2.48473869 2.52139859 2.09734386 +H -4.46501939 1.00059148 0.26275413 +H -3.95355697 0.60746081 1.91705234 +H -3.82161112 -0.61828935 0.65469054 +H -3.55302467 0.19884295 -2.87385554 +H -4.08027656 -0.84889002 -1.53043313 +H -3.18884444 -1.53010406 -2.89848475 +H -1.12883724 0.55365037 -3.36180535 +H -0.72350349 -1.15819357 -3.18708357 +H 0.11419690 0.04450168 -2.19013096 +H -0.89220128 1.35201674 2.94543023 +H 0.40176409 -0.33155654 4.18675345 +H 0.61509077 -2.63442775 3.31557210 +H 0.16665241 -4.28652618 1.54520032 +H -0.75268827 -4.82063145 -0.68806579 +H -1.71124309 -3.04652854 -2.09093133 +N 3.19009020 -1.11686331 -0.54483541 +C 2.65456030 -0.51371567 0.70948928 +C 2.25929544 -2.18165860 -1.01248134 +C 3.31163739 -0.06524658 -1.59393678 +C 4.53064991 -1.70947507 -0.27899242 +H 2.18879990 -2.94492958 -0.24057084 +H 1.66567437 -0.10855514 0.50720100 +H 2.59878592 -1.29137175 1.46849069 +H 3.32944006 0.27751807 1.03022171 +H 5.19813439 -0.92244946 0.06788627 +H 4.42818304 -2.47840669 0.48476983 +H 4.91057725 -2.14446593 -1.20191132 +H 2.33148616 0.37355383 -1.76385251 +H 4.00538856 0.69642030 -1.24481411 +H 3.68615090 -0.52630664 -2.50634173 +H 1.28378025 -1.73499992 -1.19259180 +H 2.65143181 -2.61195817 -1.93242935 +B 1.42505464 2.94417844 0.00745090 +F 0.71878036 4.15562154 -0.14431593 +F 1.57927435 2.65837012 1.37761102 +F 0.69695974 1.90404108 -0.61461431 +F 2.69149163 3.05738447 -0.59773255 diff --git a/structures/water/nitroxide_ACs/mol_37/mol_37_cation_rev.xyz b/structures/water/nitroxide_ACs/mol_37/mol_37_cation.xyz similarity index 100% rename from structures/water/nitroxide_ACs/mol_37/mol_37_cation_rev.xyz rename to structures/water/nitroxide_ACs/mol_37/mol_37_cation.xyz diff --git a/structures/water/nitroxide_ACs/mol_38/mol_38_cation_rev.xyz b/structures/water/nitroxide_ACs/mol_38/mol_38_cation.xyz similarity index 100% rename from structures/water/nitroxide_ACs/mol_38/mol_38_cation_rev.xyz rename to structures/water/nitroxide_ACs/mol_38/mol_38_cation.xyz diff --git a/structures/water/nitroxide_ACs/mol_39/mol_39_cation_rev.xyz b/structures/water/nitroxide_ACs/mol_39/mol_39_cation.xyz similarity index 100% rename from structures/water/nitroxide_ACs/mol_39/mol_39_cation_rev.xyz rename to structures/water/nitroxide_ACs/mol_39/mol_39_cation.xyz diff --git a/structures/water/nitroxide_ACs/mol_40/mol_40_cation_rev.xyz b/structures/water/nitroxide_ACs/mol_40/mol_40_cation.xyz similarity index 100% rename from structures/water/nitroxide_ACs/mol_40/mol_40_cation_rev.xyz rename to structures/water/nitroxide_ACs/mol_40/mol_40_cation.xyz diff --git a/structures/water/nitroxide_ACs/mol_42/mol_42_cation_rev.xyz b/structures/water/nitroxide_ACs/mol_42/mol_42_cation.xyz similarity index 100% rename from structures/water/nitroxide_ACs/mol_42/mol_42_cation_rev.xyz rename to structures/water/nitroxide_ACs/mol_42/mol_42_cation.xyz diff --git a/structures/water/nitroxide_ACs/mol_43/mol_43_anion.xyz b/structures/water/nitroxide_ACs/mol_43/mol_43_anion.xyz index 623e6c4..ed703f1 100755 --- a/structures/water/nitroxide_ACs/mol_43/mol_43_anion.xyz +++ b/structures/water/nitroxide_ACs/mol_43/mol_43_anion.xyz @@ -1,67 +1,67 @@ 64 -Total Energy R -1.766563301536360E+03 -C -0.06920277 0.91323039 -0.39988494 -C -0.88145310 2.01877305 -1.09771323 -C -0.85719900 0.37030815 0.81892330 -N 0.17474867 -0.10577515 -1.46232634 -O -1.05842040 -0.63007915 -1.90118261 -C 1.08776102 -1.22279157 -1.12411223 -C 0.57981989 -2.22083796 -0.05762222 -C 1.31159079 -2.00342356 -2.42948989 -C 2.40308442 -0.63964987 -0.63591060 -C 2.45498325 0.66998588 -0.07170562 -C 1.27612722 1.47053767 0.07427714 -C 1.41871023 2.71555912 0.66150965 -C 0.31913611 3.69071813 0.94726759 -O 0.22928547 4.77524200 0.41099600 -O -0.48456210 3.30771971 1.93638093 -C 2.68091597 3.21585716 1.07350205 -C 3.80292290 2.45887141 0.94353155 -C 3.71267776 1.16401491 0.38254657 -C 4.87034578 0.36357652 0.28764907 -C 4.79012218 -0.90217741 -0.22943719 -C 6.02462936 -1.72122833 -0.30438183 -O 7.11341370 -1.36299919 0.10076696 -O 5.83661281 -2.91560151 -0.87278525 -C 3.54863736 -1.39524706 -0.68752984 -H -1.70462442 1.56288314 -1.64121750 -H -0.26379311 2.57127805 -1.81105768 -H -1.32557394 2.72369126 -0.39643917 -H -1.51287953 1.13448513 1.23723758 -H -0.19731702 0.03206400 1.61940715 -H -1.47525853 -0.47047246 0.50970808 -H -0.44464715 -2.52860505 -0.27622041 -H 0.61228052 -1.80710922 0.94982142 -H 1.21100194 -3.11397550 -0.06520884 -H 0.36462463 -2.40817174 -2.78480599 -H 1.99027283 -2.84560108 -2.28848296 -H 1.72506275 -1.35436091 -3.20665087 -H -1.14835553 3.99377116 2.10027228 -H 2.73745758 4.20776266 1.50881151 -H 4.76755129 2.83073023 1.27214289 -H 5.81646560 0.76237429 0.63651513 -H 6.67474129 -3.39780801 -0.89153536 -H 3.51265320 -2.40010507 -1.08406543 -N -5.06923669 0.34799327 -1.54792856 -C -4.25988297 0.65031229 -0.33301388 -C -4.40891849 0.94194500 -2.74497194 -C -5.16415538 -1.12931191 -1.72209755 -C -6.43418887 0.92321964 -1.39312485 -H -4.32349328 2.01744342 -2.59929617 -H -3.27670478 0.20680812 -0.46190111 -H -4.17777968 1.73097654 -0.22756001 -H -4.75876915 0.22234624 0.53387028 -H -6.90231364 0.48266955 -0.51474545 -H -6.34607049 2.00135891 -1.26968787 -H -7.01574738 0.69313008 -2.28441304 -H -4.15805697 -1.53099892 -1.82991802 -H -5.64865599 -1.55562573 -0.84572713 -H -5.75116767 -1.33739024 -2.61523356 -H -3.42187934 0.49621996 -2.85561818 -H -5.01853868 0.72789825 -3.62131618 -B -3.13503412 -2.25999734 2.31821813 -F -3.96262965 -3.15794112 3.02824232 -F -3.51896941 -0.93621122 2.61853006 -F -1.79252614 -2.46048133 2.70014096 -F -3.27402104 -2.49324545 0.93545701 +Total Energy R -1.766569836178515E+03 +C 1.22640272 1.64797605 -1.20227808 +C 2.63506729 1.76199364 -0.59694954 +C 1.02607669 2.78343724 -2.23187216 +N 1.15914042 0.27421814 -1.76754884 +O 2.17858972 0.08432317 -2.72369303 +C -0.12813079 -0.18846284 -2.32680364 +C -0.51839667 0.39587394 -3.70409134 +C 0.00867256 -1.71670175 -2.47886297 +C -1.24338305 0.10861082 -1.33768324 +C -1.05959039 1.02454156 -0.26253033 +C 0.14818013 1.78299590 -0.12293875 +C 0.24084287 2.64030727 0.95696027 +C 1.39561188 3.53507829 1.28660678 +O 2.13941027 3.35153914 2.22634456 +O 1.45294538 4.62600130 0.52403438 +C -0.80096752 2.76575014 1.91406488 +C -1.96019319 2.07122513 1.77160730 +C -2.12127095 1.19581888 0.67216939 +C -3.33521861 0.49965478 0.50821066 +C -3.51130846 -0.33051133 -0.56803867 +C -4.80948825 -1.02990896 -0.72220575 +O -5.73566252 -0.94048864 0.06042068 +O -4.88188330 -1.78681471 -1.82125563 +C -2.45677938 -0.51939708 -1.48581622 +H 3.36042506 1.44969981 -1.34473109 +H 2.74628297 1.11736516 0.27810229 +H 2.89141659 2.78385853 -0.32299214 +H 1.37818860 3.73344017 -1.82640650 +H -0.02358223 2.91196144 -2.49967023 +H 1.59379212 2.57066392 -3.14067477 +H 0.31935376 0.32457999 -4.39968384 +H -0.83403696 1.43721821 -3.64541136 +H -1.35137860 -0.17562077 -4.12262957 +H 0.81970549 -1.95004876 -3.16893613 +H -0.90039601 -2.16807918 -2.87942915 +H 0.22911711 -2.18086759 -1.51427438 +H 2.19209920 5.18424595 0.80829280 +H -0.66619731 3.44001765 2.75343465 +H -2.76751883 2.17880204 2.48817286 +H -4.12577727 0.63967823 1.23702319 +H -5.74863847 -2.21453646 -1.85722931 +H -2.61563388 -1.19095368 -2.31853984 +N 3.55872890 -2.46989407 0.07183593 +C 3.16731612 -3.21802913 -1.15596193 +C 4.55719713 -1.42351342 -0.28561906 +C 2.35162636 -1.82165265 0.66490583 +C 4.15324799 -3.40956806 1.06178340 +H 5.44055764 -1.90890245 -0.69797108 +H 2.76160655 -2.51154356 -1.87731174 +H 4.05078055 -3.70667918 -1.56405553 +H 2.41675718 -3.96034151 -0.88943186 +H 3.41313866 -4.16707998 1.31392309 +H 5.03278103 -3.87678023 0.62208828 +H 4.43158205 -2.84824012 1.95223563 +H 1.91457746 -1.14210860 -0.07137329 +H 1.64328763 -2.60260783 0.93360373 +H 2.65983956 -1.27717091 1.55487670 +H 4.11204985 -0.76028436 -1.02490351 +H 4.81898477 -0.86788644 0.61339063 +B -0.66442295 -1.62855238 2.63662445 +F 0.26432530 -0.57616177 2.52725595 +F -1.82474988 -1.16758943 3.29489020 +F -1.00814796 -2.10296498 1.35538451 +F -0.08880726 -2.68205036 3.38276168 diff --git a/structures/water/nitroxide_ACs/mol_43/mol_43_cation.xyz b/structures/water/nitroxide_ACs/mol_43/mol_43_cation.xyz index fa5c29d..610829f 100755 --- a/structures/water/nitroxide_ACs/mol_43/mol_43_cation.xyz +++ b/structures/water/nitroxide_ACs/mol_43/mol_43_cation.xyz @@ -1,67 +1,67 @@ 64 -Total Energy R -1.766258810559641E+03 -C -1.01899951 0.09756499 0.92396832 -C -2.10306786 1.14992128 1.05450917 -C -1.37234873 -1.13727957 1.77637458 -N -1.02266242 -0.34419405 -0.52837312 -O -1.83381206 0.09376152 -1.25705216 -C -0.03982111 -1.34480964 -1.07932271 -C -0.79400244 -2.68985641 -1.10838806 -C 0.29482846 -0.88718895 -2.50505178 -C 1.21446868 -1.34826023 -0.22707500 -C 1.46059506 -0.33794994 0.74270459 -C 0.42294898 0.51755616 1.22140568 -C 0.76071670 1.56788756 2.04507861 -C -0.16980653 2.62171025 2.56889088 -O -0.36590691 3.67126355 2.00260178 -O -0.66547969 2.31661078 3.76308600 -C 2.09865752 1.75915397 2.47273397 -C 3.07672623 0.88297188 2.11272746 -C 2.77920530 -0.19228224 1.24402810 -C 3.77690752 -1.12094378 0.87959642 -C 3.48262657 -2.15503607 0.03041583 -C 4.55153714 -3.13284479 -0.30060068 -O 5.68285476 -3.07713365 0.13536794 -O 4.14779230 -4.09496857 -1.13067268 -C 2.19699483 -2.24761430 -0.54630097 -H -3.05651472 0.73499208 0.72889689 -H -1.88617998 2.04419887 0.46982821 -H -2.22385861 1.40955416 2.10344954 -H -2.32627114 -1.56099999 1.46265515 -H -1.46396732 -0.77790846 2.80246014 -H -0.59902395 -1.90335259 1.75286282 -H -1.72846380 -2.57630179 -1.65802566 -H -0.99477953 -3.07468903 -0.11080105 -H -0.16757951 -3.40454175 -1.64201224 -H -0.59723668 -0.86225760 -3.12958201 -H 0.99241287 -1.60754906 -2.93068210 -H 0.76758680 0.09596993 -2.49429414 -H -1.22167882 3.04126818 4.08767605 -H 2.32615593 2.59653202 3.12295011 -H 4.08934218 1.00086413 2.48211281 -H 4.77500811 -1.00829986 1.28745523 -H 4.88034896 -4.70342267 -1.30189951 -H 2.01209571 -3.01680614 -1.28479310 -N 0.45087050 3.65784569 -2.24814518 -C -0.53112650 4.50654880 -1.51355455 -C 1.17516211 2.79405626 -1.27446010 -C -0.27395622 2.79915911 -3.22811738 -C 1.42531713 4.52461125 -2.96906533 -H 1.70010599 3.42865315 -0.56234711 -H -1.23734542 3.85552905 -1.00037218 -H 0.00619526 5.12233732 -0.79486089 -H -1.05351772 5.13563363 -2.23238988 -H 0.88327644 5.14752916 -3.67839451 -H 1.94351482 5.14665294 -2.24130941 -H 2.13600064 3.88775704 -3.49316214 -H -0.98187724 2.17287915 -2.68811180 -H -0.80145270 3.44259687 -3.93040630 -H 0.45086659 2.18144223 -3.75508248 -H 0.43905234 2.18656777 -0.75869188 -H 1.88001227 2.16352201 -1.81330181 -B -4.75998873 -2.06201364 -0.03410054 -F -6.02319572 -2.54857704 -0.42810513 -F -4.91897939 -1.13098117 1.01363592 -F -3.95959637 -3.13482416 0.40997334 -F -4.13652939 -1.43256949 -1.13142918 +Total Energy R -1.766261534561308E+03 +C 0.16608244 -0.27322823 -2.17489584 +C 1.58358384 -0.01262870 -2.64600723 +C -0.73876116 -0.57857909 -3.38580085 +N 0.21576265 -1.52299725 -1.31575398 +O 1.23668072 -2.09207546 -1.19111459 +C -1.00271522 -2.08923663 -0.63530937 +C -1.51143662 -3.20936261 -1.56741761 +C -0.53396918 -2.69288954 0.69374062 +C -2.00482745 -0.97708187 -0.38890734 +C -1.66477477 0.39155092 -0.57328839 +C -0.50622592 0.79078018 -1.30474618 +C -0.16077916 2.12292624 -1.32349463 +C 1.06349634 2.71412376 -1.95801107 +O 2.11549829 2.84967772 -1.37921823 +O 0.82897263 3.16486413 -3.18627611 +C -0.97450000 3.09600819 -0.69107614 +C -2.13606761 2.73930646 -0.07702528 +C -2.51342469 1.37823561 -0.00964008 +C -3.72698434 0.99671814 0.60061632 +C -4.08523516 -0.32431264 0.66293949 +C -5.38989680 -0.68147759 1.27793579 +O -6.15672337 0.12499295 1.76241288 +O -5.64821969 -1.98921565 1.24415572 +C -3.20065122 -1.31650206 0.18627652 +H 1.95395634 -0.88437034 -3.18623877 +H 2.26319305 0.20716165 -1.82425490 +H 1.57398973 0.81101212 -3.35639505 +H -0.36817774 -1.44713715 -3.93209762 +H -0.67876318 0.29776563 -4.03280238 +H -1.78214273 -0.72640034 -3.11397202 +H -0.70355094 -3.91420923 -1.76954615 +H -1.91287720 -2.82694539 -2.50289813 +H -2.30285705 -3.73740940 -1.03563174 +H 0.19040573 -3.48934235 0.52967401 +H -1.40553902 -3.11846156 1.18946890 +H -0.10335749 -1.92862400 1.34082903 +H 1.62508324 3.58850372 -3.54134192 +H -0.67018011 4.13595772 -0.72661719 +H -2.77983308 3.48978942 0.36808763 +H -4.37483188 1.76447544 1.00826051 +H -6.50873983 -2.15889419 1.65261972 +H -3.46100611 -2.35833427 0.32293770 +N 1.68109442 1.57175442 2.53724856 +C 3.16433449 1.69967612 2.46368123 +C 1.22689591 0.52383957 1.58101045 +C 1.28165175 1.18270977 3.91864077 +C 1.04964732 2.87431759 2.18337429 +H 1.55943139 0.79763635 0.58299685 +H 3.61075456 0.73838039 2.71136142 +H 3.43917432 1.99347377 1.45235235 +H 3.48330071 2.45828899 3.17644357 +H 1.39293953 3.63104229 2.88714134 +H 1.34450618 3.14014958 1.17013657 +H -0.03173986 2.76502942 2.24527524 +H 1.75980257 0.23637259 4.16633262 +H 1.60507169 1.96000670 4.60893842 +H 0.19867656 1.07657608 3.95190636 +H 1.66852990 -0.42626311 1.87085093 +H 0.14011151 0.47048212 1.62101766 +B 4.16234277 -1.79094572 0.59968615 +F 5.24147055 -1.61648623 1.49154098 +F 4.50069541 -2.75509986 -0.37242735 +F 3.03088434 -2.23223015 1.31911308 +F 3.87835303 -0.56591656 -0.03589092 diff --git a/structures/water/nitroxide_ACs/mol_45/mol_45_cation.xyz b/structures/water/nitroxide_ACs/mol_45/mol_45_cation.xyz index e519a9d..2939a5c 100755 --- a/structures/water/nitroxide_ACs/mol_45/mol_45_cation.xyz +++ b/structures/water/nitroxide_ACs/mol_45/mol_45_cation.xyz @@ -1,67 +1,67 @@ 64 -Total Energy R -1.766260794966145E+03 -C 0.53989746 0.77219109 1.75161368 -C 1.42624573 -0.37351968 2.20840450 -C 0.20456856 1.69803459 2.94431593 -N 1.33952045 1.62005721 0.78966551 -O 2.50591213 1.48072547 0.74864176 -C 0.73227804 2.71772930 -0.05395302 -C 0.98464196 4.02332610 0.73324741 -C 1.52014550 2.75138342 -1.36923548 -C -0.74261880 2.44600893 -0.29339090 -C -1.38038933 1.26186731 0.15754422 -C -0.74391172 0.36157093 1.05348829 -C -1.35301172 -0.80945507 1.39246643 -C -2.62692003 -1.14810975 0.88391838 -C -3.17059271 -2.47194312 1.29792923 -O -2.74195901 -3.10738029 2.23706705 -O -4.16312184 -2.90115347 0.52528028 -C -3.29947696 -0.26639931 0.07280066 -C -4.70106417 -0.51767927 -0.40874190 -O -5.68410055 -0.29678526 0.25935022 -O -4.73552208 -0.93826483 -1.66722680 -C -2.69661731 0.97084208 -0.29368578 -C -3.38039841 1.92143177 -1.09102225 -C -2.77197648 3.09420294 -1.44073614 -C -1.44255570 3.34665737 -1.05811336 -H 2.33386217 0.00771102 2.67439441 -H 1.68568464 -1.03495847 1.38167234 -H 0.89286983 -0.94529170 2.96600607 -H 1.10993100 2.15714377 3.34484118 -H -0.23652612 1.05516868 3.70721511 -H -0.52208137 2.46578268 2.68451467 -H 2.04483130 4.11394415 0.97393103 -H 0.38859554 4.08718861 1.64056974 -H 0.70783280 4.84819039 0.07642033 -H 2.57069365 2.97474778 -1.18688421 -H 1.10730923 3.54851455 -1.98572575 -H 1.42819047 1.80696960 -1.90356429 -H -0.88140811 -1.51233605 2.06446098 -H -4.50102050 -3.74499199 0.85681160 -H -5.65494855 -1.05019718 -1.95270764 -H -4.39241244 1.72490037 -1.42585762 -H -3.30048223 3.82595580 -2.04045262 -H -0.96970350 4.26062585 -1.39900741 -N 5.29346659 -1.04720638 -0.12785274 -C 6.52488566 -0.85112082 -0.94315792 -C 5.20632296 -2.46870982 0.31194974 -C 5.34371133 -0.16235502 1.07098979 -C 4.09290021 -0.71401335 -0.94605276 -H 5.17076315 -3.10682487 -0.56910647 -H 7.39206783 -1.09779319 -0.33294120 -H 6.47743313 -1.50696147 -1.81087640 -H 6.57196587 0.18902828 -1.26072424 -H 4.14898522 0.33070465 -1.24711346 -H 4.08085927 -1.35810269 -1.82324295 -H 3.20661876 -0.88595722 -0.34345274 -H 6.22733117 -0.41799845 1.65369018 -H 5.39911063 0.87287193 0.73950435 -H 4.44455744 -0.32293145 1.66231310 -H 6.08443385 -2.70358355 0.91109118 -H 4.30112468 -2.59534565 0.90370605 -B 0.61093016 -1.64764616 -1.61644497 -F -0.74582284 -1.61371430 -1.98792820 -F 1.39162328 -2.06265583 -2.71454519 -F 1.02236460 -0.35259732 -1.22148171 -F 0.79315908 -2.54288540 -0.54474739 +Total Energy R -1.766267045601786E+03 +C -1.61277344 -1.62566910 1.55531680 +C -2.06692514 -0.89707545 2.80545084 +C -1.64944900 -3.15590334 1.78894573 +N -2.61629837 -1.37653357 0.46015157 +O -3.66879722 -0.93234373 0.73511011 +C -2.36653879 -1.75838233 -0.98685801 +C -3.27167987 -2.97716397 -1.23985336 +C -2.82210959 -0.55887274 -1.83052351 +C -0.89326943 -2.02432311 -1.23366079 +C 0.09751100 -1.62304030 -0.30445358 +C -0.25026394 -1.23078369 1.01522449 +C 0.68712001 -0.66077302 1.82275970 +C 2.03321153 -0.53622466 1.40348965 +C 2.94749465 0.16786204 2.34698092 +O 2.56727709 0.70254865 3.36661131 +O 4.21859359 0.17037022 1.96237567 +C 2.42614142 -1.04976579 0.18944691 +C 3.85679008 -1.07538683 -0.27287917 +O 4.59709375 -2.00934479 -0.07196175 +O 4.18152401 -0.00915974 -0.99015614 +C 1.46044346 -1.60600480 -0.69756370 +C 1.81213803 -2.10350857 -1.97688403 +C 0.84463652 -2.56378413 -2.82642037 +C -0.51350784 -2.49917834 -2.46481057 +H -3.06240403 -1.22875531 3.09889064 +H -2.07078799 0.18316778 2.66379287 +H -1.38745914 -1.15235796 3.61760220 +H -2.65889268 -3.47397361 2.05420805 +H -0.98054778 -3.35049596 2.62824661 +H -1.29496604 -3.72415888 0.92998870 +H -4.30594605 -2.72745653 -1.00023431 +H -2.95851842 -3.84722488 -0.66388001 +H -3.21675171 -3.21964344 -2.30065638 +H -3.86396579 -0.31204506 -1.62760847 +H -2.73034350 -0.84253296 -2.87872909 +H -2.19118942 0.30896899 -1.64203230 +H 0.43864488 -0.32023876 2.81843880 +H 4.75904579 0.65805396 2.60028643 +H 5.10054249 -0.08177445 -1.28917492 +H 2.84827952 -2.11675474 -2.29535512 +H 1.11563749 -2.94802156 -3.80279923 +H -1.25936349 -2.79673332 -3.19254412 +N 1.26313162 2.89640029 -1.20738889 +C 0.55773909 1.63378566 -1.57453606 +C 0.26820856 3.98246014 -0.98248235 +C 2.04834858 2.68533684 0.04199639 +C 2.18385103 3.28382904 -2.31259384 +H -0.31712230 4.11677544 -1.88996791 +H -0.07347593 1.33164885 -0.74216402 +H -0.04836589 1.82060434 -2.45953949 +H 1.30531828 0.87315055 -1.78940158 +H 2.90519237 2.48221129 -2.46272279 +H 1.59799959 3.43638204 -3.21740953 +H 2.69605418 4.20409379 -2.03683691 +H 1.36634024 2.38259956 0.83512072 +H 2.78992357 1.91105070 -0.13991626 +H 2.54004743 3.62044467 0.30552654 +H -0.37742334 3.69967089 -0.15477824 +H 0.80478954 4.89879750 -0.74183692 +B -2.87769916 2.42555311 0.34949968 +F -1.87634289 1.46172549 0.61730055 +F -4.13454320 1.90373019 0.70910668 +F -2.61184550 3.58681598 1.10200522 +F -2.87036396 2.73956703 -1.02327215 diff --git a/structures/water/nitroxide_ACs/mol_46/mol_46_cation_rev.xyz b/structures/water/nitroxide_ACs/mol_46/mol_46_cation.xyz similarity index 100% rename from structures/water/nitroxide_ACs/mol_46/mol_46_cation_rev.xyz rename to structures/water/nitroxide_ACs/mol_46/mol_46_cation.xyz diff --git a/structures/water/nitroxide_ACs/mol_47/mol_47_cation_rev.xyz b/structures/water/nitroxide_ACs/mol_47/mol_47_cation.xyz similarity index 100% rename from structures/water/nitroxide_ACs/mol_47/mol_47_cation_rev.xyz rename to structures/water/nitroxide_ACs/mol_47/mol_47_cation.xyz diff --git a/structures/water/nitroxide_ACs/mol_49/mol_49_cation.xyz b/structures/water/nitroxide_ACs/mol_49/mol_49_cation.xyz index 371a463..43c60b8 100755 --- a/structures/water/nitroxide_ACs/mol_49/mol_49_cation.xyz +++ b/structures/water/nitroxide_ACs/mol_49/mol_49_cation.xyz @@ -1,63 +1,63 @@ 60 -Total Energy R -1.444468914241882E+03 -C -0.61270660 0.61240180 -1.04640666 -C -0.01851595 -0.07613300 -2.27875750 -C -2.06238167 1.08008062 -1.34753243 -N -0.79373643 -0.47215896 -0.00528335 -O -0.99286642 -1.57557116 -0.36968085 -C -0.69903470 -0.18045833 1.46676026 -C -1.76665169 0.86120388 1.83452738 -C -0.92418549 -1.47609746 2.22063197 -C 0.70117729 0.40497834 1.59430266 -C 1.09702879 1.40875311 0.66857910 -C 0.35119634 1.66971851 -0.51766890 -C 0.67276694 2.78264350 -1.28743572 -N 0.02329421 3.13316739 -2.45583657 -C 1.80967042 3.56875032 -0.93362297 -C 2.60222520 3.24494175 0.12039810 -C 2.26900584 2.15253649 0.96122781 -C 3.06725882 1.80139314 2.07099720 -C 2.71019695 0.76041561 2.88918951 -C 1.50769310 0.06992611 2.65609409 -H -0.72066413 -0.78812620 -2.71187793 -H 0.91226898 -0.58415307 -2.02458050 -H 0.19183853 0.69156551 -3.02209939 -H -2.75472592 0.24268860 -1.27130654 -H -2.10905722 1.41363799 -2.38357496 -H -2.38759088 1.88211886 -0.68903788 -H -2.76224325 0.50674950 1.56625617 -H -1.58512527 1.83370662 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0.81151105 -2.56141502 -2.09691704 +H 1.82890671 -4.02465227 -2.16302981 +H 3.74443919 -2.68053690 -1.55465434 +H 2.70405037 -1.23083032 -1.46373689 +H 3.70426906 -1.70156365 -0.06175491 +H 1.72119780 -4.64815321 0.75850397 +H 3.17311365 -4.65168080 -0.28164967 +H 3.14438005 -3.66858366 1.20920969 +H 0.30785729 -2.69212632 0.84195856 +H 1.72877957 -1.74218759 1.35504103 +B 3.15908406 1.52221522 -0.19547662 +F 2.08790601 1.23308899 -1.06433215 +F 4.36725029 1.08585336 -0.78211846 +F 3.22392017 2.91398053 0.02611823 +F 2.96847700 0.85769441 1.03280711 diff --git a/structures/water/nitroxide_ACs/mol_49/mol_49_rad.xyz b/structures/water/nitroxide_ACs/mol_49/mol_49_rad.xyz index ba3574f..3dbc11a 100755 --- a/structures/water/nitroxide_ACs/mol_49/mol_49_rad.xyz +++ b/structures/water/nitroxide_ACs/mol_49/mol_49_rad.xyz @@ -1,63 +1,63 @@ 60 -Total Energy R -1.444657859132755E+03 -C -0.99796315 -1.60954488 -1.26694583 -C 0.10412473 -1.08583212 -2.20192263 -C -1.80841151 -2.72846469 -1.96940119 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-0.32904648 -2.90543822 3.21735785 -H 1.05097863 -2.29009225 2.29772984 -H -3.50309554 0.47538035 -3.49981970 -H -2.74631414 -0.98351785 -3.27465328 -H -3.70766566 2.14047162 -2.04834229 -H -3.40344254 3.02353532 0.22280800 -H -2.53823714 2.76484860 2.48952016 -H -1.36033610 1.40301914 4.19561129 -H -0.58899802 -0.86267689 3.63091456 -N 3.89171758 -0.50143266 -0.18239387 -C 3.81020931 -1.60596047 -1.17979241 -C 2.84512323 -0.70013029 0.85989753 -C 5.23678351 -0.51046196 0.45861348 -C 3.67810220 0.80677867 -0.86389767 -H 1.86683905 -0.67201882 0.38507789 -H 3.95720724 -2.55354586 -0.66442483 -H 2.82929693 -1.58189325 -1.64820932 -H 4.58816646 -1.45966066 -1.92708009 -H 4.44437221 0.92945931 -1.62784226 -H 2.68992070 0.80801833 -1.31756620 -H 3.75443847 1.59995427 -0.12375938 -H 5.37990398 -1.46654266 0.95917874 -H 5.99251910 -0.37338116 -0.31295046 -H 5.28490000 0.30290686 1.18074250 -H 3.01254357 -1.66794952 1.32837858 -H 2.92870706 0.09512882 1.59752177 -B 0.84208433 3.06504568 -0.16526085 -F 0.34964110 2.36463395 -1.28440958 -F 2.04319156 3.72043926 -0.51682676 -F -0.10793563 4.02421839 0.24727144 -F 1.09223255 2.16618320 0.88983139 +Total Energy R -1.444657823436448E+03 +C -1.02600519 -1.63308023 -1.23886205 +C 0.08133220 -1.15643525 -2.19305050 +C -1.85873476 -2.75639768 -1.90765462 +N -0.32423586 -2.23313509 -0.06813872 +O 0.55053347 -3.11958296 -0.32947414 +C -0.89591724 -2.17385882 1.30051509 +C -2.21387328 -2.97328041 1.33278489 +C 0.08541907 -2.80409380 2.28047289 +C -1.18289061 -0.71214412 1.58769416 +C -1.75357194 0.07370431 0.54176327 +C -1.84465881 -0.41397938 -0.79862275 +C -2.57569637 0.32252078 -1.72563400 +N -2.73904817 -0.04114374 -3.06094709 +C -3.12996225 1.57950545 -1.35442564 +C -2.95581343 2.09589301 -0.10947326 +C -2.26900841 1.35413700 0.88065339 +C -2.10525001 1.86598011 2.18956674 +C -1.47228951 1.12566337 3.14904452 +C -1.03194875 -0.17952969 2.84467221 +H 0.65458068 -2.00435393 -2.57007335 +H 0.75534068 -0.46971851 -1.67802615 +H 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b/structures/water/nitroxide_ACs/mol_52/mol_52_rad.xyz @@ -1,63 +1,63 @@ 60 -Total Energy R -1.593783922821352E+03 -C -1.11116102 -1.05734268 -0.18181404 -C -1.09451942 -2.54152388 -0.56229654 -C -0.19007251 -0.80628553 1.02629591 -N -0.55893187 -0.31770252 -1.36034401 -O 0.41962611 -0.86109830 -1.96508624 -C -0.67581474 1.14881320 -1.55687363 -C 0.56350245 1.83965127 -0.96474214 -C -0.72447009 1.38438900 -3.07466291 -C -1.95043147 1.66998591 -0.92351251 -C -2.84602233 0.83036008 -0.20457888 -C -2.51013077 -0.52405156 0.12751806 -C -3.47451605 -1.23535474 0.80034636 -N -3.27654518 -2.61369939 1.29051938 -O -2.57690462 -2.77748716 2.27110689 -O -3.88098000 -3.50322460 0.72488234 -C -4.74456027 -0.73595145 1.15421583 -C -5.03810120 0.56231932 0.88182158 -C -4.09296348 1.38055330 0.21846272 -C -4.38776169 2.74285649 -0.01558831 -C -3.47557379 3.54419718 -0.64287335 -C -2.26505758 2.99788246 -1.10270802 -H -0.12172885 -2.79476649 -0.97530710 -H -1.86061944 -2.77448394 -1.30443909 -H 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1.67103856 +C 3.03677325 1.93070167 0.47751611 +C 2.86739286 0.96770243 -0.54465478 +C 3.56204181 1.11450174 -1.76647235 +C 3.41435667 0.18320823 -2.75565894 +C 2.52528117 -0.89065967 -2.57686526 +H -1.28343266 -2.25871220 2.08914366 +H -1.21537263 -0.50810481 1.82828966 +H -0.32424082 -1.28446195 3.15875974 +H 0.94851911 -3.64709547 1.81787603 +H 1.79522682 -2.42060489 2.78099766 +H 2.38259718 -2.82289259 1.16446385 +H 0.62424034 -4.31291570 -1.43767825 +H 2.17263919 -3.72188914 -0.79831670 +H 1.83422178 -3.63268273 -2.53058653 +H -1.06304909 -2.64356973 -2.45686739 +H 0.23185990 -2.00820550 -3.47265629 +H -0.68244995 -0.90601934 -2.43432039 +H 2.52177410 2.49831537 2.47043783 +H 3.67499989 2.78877806 0.29849586 +H 4.21589297 1.97082106 -1.89484737 +H 3.95730004 0.27750516 -3.68961585 +H 2.39456383 -1.58952326 -3.39508091 +N -4.13800844 -0.14799749 -0.09720170 +C -4.24945468 -1.42527782 0.66267968 +C -2.94597445 -0.20434752 -0.98983413 +C -5.36364363 0.04863778 -0.92156759 +C -3.99217396 0.98689906 0.85808292 +H -2.05696448 -0.32764431 -0.37684536 +H -4.33575007 -2.24767781 -0.04535386 +H -3.35809087 -1.54706704 1.27365832 +H -5.13423520 -1.37846807 1.29535655 +H -4.86820971 1.01288891 1.50404914 +H -3.09274355 0.83179662 1.45023398 +H -3.91416772 1.91264658 0.29159322 +H -5.45734848 -0.78903776 -1.61076090 +H -6.22815420 0.09096069 -0.26129181 +H -5.26620998 0.98112538 -1.47493377 +H -3.06096148 -1.04983060 -1.66502021 +H -2.88849947 0.72401117 -1.55377050 +B -0.64570884 2.68989543 -1.05771419 +F 0.35969116 3.67932324 -1.00667398 +F -1.86781525 3.28396917 -1.44667132 +F -0.28637015 1.70708792 -2.00177399 +F -0.79463848 2.10559976 0.21399547 diff --git a/structures/water/nitroxide_ACs/mol_53/mol_53_cation.xyz b/structures/water/nitroxide_ACs/mol_53/mol_53_cation.xyz index 8b79666..fe113fd 100755 --- a/structures/water/nitroxide_ACs/mol_53/mol_53_cation.xyz +++ b/structures/water/nitroxide_ACs/mol_53/mol_53_cation.xyz @@ -1,63 +1,63 @@ 60 -Total Energy R -1.593611870747172E+03 -C -0.29983372 0.62047032 1.97112974 -C 0.46908816 -0.48983352 2.66552856 -C -0.89623642 1.59304106 3.01443698 -N 0.68932388 1.43378574 1.16345513 -O 1.83680733 1.30316835 1.38039357 -C 0.27778550 2.48675167 0.15627619 -C 0.35549118 3.82860709 0.91766124 -C 1.33109686 2.46747515 -0.95787523 -C -1.10633546 2.17966147 -0.38908555 -C -1.81641849 1.00645168 -0.03280018 -C -1.39179741 0.15448479 1.02589822 -C -2.04755785 -1.01492797 1.28011625 -C -3.17343094 -1.35087726 0.50451938 -N -3.85199249 -2.61521120 0.78157379 -O -3.36280112 -3.36095428 1.61361012 -O -4.87427527 -2.87487421 0.16973771 -C -3.66306474 -0.54053802 -0.47633740 -C -2.99137107 0.66912078 -0.75862130 -C -3.47981853 1.54251870 -1.75769342 -C -2.82095966 2.71068486 -2.02381540 -C -1.62474542 3.01791495 -1.34851841 -H 1.26872459 -0.07802821 3.28002105 -H 0.88507897 -1.19729377 1.94804873 -H -0.21123537 -1.01660510 3.33273160 -H -0.10413613 2.07698945 3.58825071 -H -1.49842224 0.98030741 3.68638475 -H -1.54535301 2.34292231 2.56532826 -H 1.34097666 3.94112707 1.37205383 -H -0.41784601 3.92706596 1.67594694 -H 0.22338237 4.62071096 0.18033250 -H 2.32049554 2.69439635 -0.56306280 -H 1.06873142 3.24155953 -1.67744762 -H 1.34280008 1.50561304 -1.46728433 -H -1.74235574 -1.68033700 2.07389372 -H -4.54715137 -0.80792143 -1.04084822 -H -4.38002976 1.27068888 -2.29811861 -H -3.19509699 3.39528537 -2.77609792 -H -1.09887653 3.92617257 -1.62184694 -N 4.71508234 -0.96868805 0.02774135 -C 4.24677028 -0.92431277 1.44200722 -C 4.07441439 0.13711415 -0.74099696 -C 6.19614575 -0.81123278 -0.01180239 -C 4.33379898 -2.27757337 -0.57570830 -H 2.99749391 -0.00256178 -0.70665346 -H 4.51512794 0.03965357 1.87026315 -H 3.16746293 -1.05669925 1.45464023 -H 4.72907799 -1.72887979 1.99444177 -H 4.81685034 -3.07411059 -0.01208163 -H 3.25207207 -2.38174149 -0.52568066 -H 4.66536913 -2.29484466 -1.61229064 -H 6.45711690 0.14723786 0.43375332 -H 6.65022240 -1.62401507 0.55234625 -H 6.52340344 -0.84518201 -1.04937980 -H 4.35374445 1.08502474 -0.28464525 -H 4.42770145 0.09626999 -1.77010818 -B 0.44036256 -1.29411811 -1.83679188 -F -0.56558540 -2.25197822 -1.61246664 -F 1.51854576 -1.88698245 -2.52427584 -F -0.07659346 -0.23108609 -2.60052386 -F 0.90474261 -0.80219153 -0.59208587 +Total Energy R -1.593616850074915E+03 +C -2.12427176 1.22563233 0.92778817 +C -1.93141155 2.72783350 0.87698930 +C -3.26455748 0.86733543 1.90760042 +N -2.57546290 0.75383426 -0.43238472 +O -2.87526642 1.54626679 -1.24683938 +C -2.71492808 -0.71574961 -0.78251747 +C -4.22622910 -1.00839819 -0.71449828 +C -2.20526047 -0.86658889 -2.22117659 +C -1.87977410 -1.56614702 0.15786648 +C -0.90828728 -0.98708018 1.00806417 +C -0.88588286 0.41242566 1.26538863 +C 0.15263030 0.97210058 1.94958535 +C 1.15985859 0.12852447 2.45893093 +N 2.29314881 0.74538198 3.14421600 +O 2.38960938 1.96045803 3.11239279 +O 3.09908805 0.02322947 3.70631164 +C 1.10941794 -1.23153485 2.36040868 +C 0.05469847 -1.82293952 1.63063841 +C -0.04269584 -3.22690813 1.49210360 +C -1.04990051 -3.76947799 0.74194488 +C -1.95139259 -2.93527260 0.05235793 +H -2.86248414 3.22023841 0.59667781 +H -1.14711432 3.01744082 0.17933716 +H -1.66717109 3.07323084 1.87579338 +H -4.20202187 1.32402497 1.58670547 +H -2.97599283 1.28914689 2.87134283 +H -3.39828630 -0.20601278 2.03272526 +H -4.76939606 -0.30680538 -1.34898193 +H -4.61035373 -0.96286715 0.30300981 +H -4.38258120 -2.01382032 -1.10484862 +H -2.80451861 -0.27497556 -2.91264160 +H -2.29599099 -1.91724840 -2.49523712 +H -1.15827020 -0.57210062 -2.29396534 +H 0.20503335 2.03332115 2.14274525 +H 1.87230315 -1.85668520 2.80676262 +H 0.69467289 -3.85577032 1.97905511 +H -1.13785893 -4.84435909 0.63536215 +H -2.68481487 -3.39562660 -0.59997082 +N 2.39946627 -1.58566375 -1.92809033 +C 2.49909325 -0.64937288 -0.77146569 +C 1.38028958 -2.63005251 -1.62901531 +C 1.99432083 -0.83258909 -3.14852298 +C 3.72140237 -2.23198516 -2.15856990 +H 1.69097790 -3.17313088 -0.73920086 +H 1.51878309 -0.21456438 -0.58952512 +H 2.83533972 -1.21133183 0.09766644 +H 3.21894825 0.12935342 -1.01512920 +H 4.45819033 -1.45735733 -2.36410790 +H 3.99907625 -2.78705445 -1.26401309 +H 3.63758494 -2.90695266 -3.00860254 +H 1.04346932 -0.34182200 -2.95564822 +H 2.75817206 -0.09098335 -3.37133369 +H 1.89891149 -1.53536364 -3.97477340 +H 0.42266398 -2.14111394 -1.46115989 +H 1.31353126 -3.30706793 -2.47916252 +B 0.96717181 2.59766293 -1.59931976 +F 0.27175336 3.81873166 -1.72204749 +F 1.68442314 2.58456415 -0.38805973 +F 0.03432309 1.53365813 -1.61257731 +F 1.85873446 2.45248038 -2.67918148 diff --git a/structures/water/nitroxide_ACs/mol_55/mol_55_cation_rev.xyz b/structures/water/nitroxide_ACs/mol_55/mol_55_cation.xyz similarity index 100% rename from structures/water/nitroxide_ACs/mol_55/mol_55_cation_rev.xyz rename to structures/water/nitroxide_ACs/mol_55/mol_55_cation.xyz diff --git a/structures/water/nitroxide_ACs/mol_59/mol_59_cation_rev.xyz b/structures/water/nitroxide_ACs/mol_59/mol_59_cation.xyz similarity index 100% rename from structures/water/nitroxide_ACs/mol_59/mol_59_cation_rev.xyz rename to structures/water/nitroxide_ACs/mol_59/mol_59_cation.xyz diff --git a/structures/water/nitroxide_ACs/mol_59/mol_59_rad.xyz b/structures/water/nitroxide_ACs/mol_59/mol_59_rad.xyz index bdd6577..d15f02d 100755 --- a/structures/water/nitroxide_ACs/mol_59/mol_59_rad.xyz +++ b/structures/water/nitroxide_ACs/mol_59/mol_59_rad.xyz @@ -1,54 +1,54 @@ 51 -Total Energy R -1.176715368558574E+03 -C -1.43484994 -1.42349400 -0.46636874 -C -0.28509195 -0.84109547 -1.29216919 -C -1.25061359 -2.92600029 -0.26675968 -N -1.52034400 -0.74130297 0.84395763 -O -0.58606935 -0.78125045 1.70182921 -C -2.70677828 0.13001464 1.00254883 -C -3.45663845 -0.23833016 2.28161677 -C -2.26481329 1.59637080 1.03599578 -C -3.46842791 -0.22403241 -0.25955171 -C -4.81590936 0.36569432 -0.51820919 -N -5.38868086 -0.07178783 -1.78907269 -C -2.77787887 -1.05642363 -1.03354447 -H 0.67279366 -1.02342396 -0.80084606 -H -0.41475480 0.23452164 -1.43414423 -H -0.26238557 -1.31699378 -2.27594662 -H -0.29766289 -3.13312113 0.22712256 -H -1.24625780 -3.42679927 -1.23802104 -H -2.06010817 -3.34551645 0.33556438 -H -2.80922198 -0.10237512 3.15132363 -H -3.79668111 -1.27650957 2.25385083 -H -4.32726651 0.40969908 2.40499131 -H -1.60332904 1.76942361 1.88828180 -H -3.13430740 2.24857742 1.14330576 -H -1.73560368 1.86832827 0.12019401 -H -4.73328760 1.45938681 -0.44311014 -H -5.49394342 0.06276696 0.28589813 -H -4.80586515 0.26595829 -2.54879301 -H -6.28917992 0.37904756 -1.90547786 -H -3.09898485 -1.44568727 -1.99235903 -N 1.86863086 2.62339573 -0.21664031 -C 1.37327298 1.79256536 0.91777044 -C 0.71405016 3.27623461 -0.89568352 -C 2.79898466 3.66603700 0.29900419 -C 2.58681528 1.75250134 -1.19009363 -H 0.05707993 2.50269977 -1.28838850 -H 0.84897353 2.43853267 1.61978173 -H 0.69912041 1.03728059 0.52479012 -H 2.22583528 1.32163703 1.40305455 -H 3.42621090 1.28103322 -0.68428696 -H 1.89529050 0.99708889 -1.55717357 -H 2.93991631 2.37054626 -2.01408368 -H 2.26240190 4.29538401 1.00703822 -H 3.63512583 3.17469328 0.79334895 -H 3.15587057 4.26273738 -0.53866937 -H 0.18191676 3.89047888 -0.17124959 -H 1.09180942 3.89447287 -1.70839250 -B 3.72763042 -1.62802127 0.00634534 -F 3.44909441 -1.58503073 -1.37546928 -F 4.32845893 -2.86374572 0.32631812 -F 4.61094921 -0.57785932 0.34020884 -F 2.53115602 -1.48404703 0.73571877 +Total Energy R -1.176716456419618E+03 +C 0.13520641 -1.08539447 0.55100592 +C -0.50680071 -2.37468841 0.03667332 +C 1.29309930 -1.39669170 1.49952203 +N 0.60870332 -0.26689600 -0.58748077 +O 1.42400213 -0.70967167 -1.45335033 +C -0.11928672 1.01066686 -0.76592996 +C 0.86495203 2.17904146 -0.79684697 +C -0.93455831 0.95068958 -2.06076224 +C -0.99183043 0.99891301 0.47263783 +C -1.85949960 2.17217788 0.79117518 +N -2.68634811 1.95601255 1.97584576 +C -0.86117608 -0.13481051 1.15489770 +H 0.24206436 -3.01390665 -0.43842797 +H -1.29763376 -2.15792429 -0.68373312 +H -0.94399284 -2.92486295 0.87373357 +H 2.05597286 -1.99608208 0.99607800 +H 0.92177289 -1.96932908 2.35324345 +H 1.75271256 -0.47939362 1.87501344 +H 1.57872250 2.05131838 -1.61431968 +H 1.41557161 2.25849206 0.14361380 +H 0.32602320 3.11476390 -0.96274500 +H -0.26718617 0.84974370 -2.92035252 +H -1.51205859 1.86888193 -2.18642082 +H -1.62460896 0.10416847 -2.04832572 +H -2.45168405 2.41796265 -0.10026992 +H -1.21630273 3.04010502 0.97105673 +H -3.33676219 1.19963705 1.78178646 +H -3.25263957 2.78403927 2.12243033 +H -1.38862488 -0.39055050 2.06580135 +N 5.12023478 -0.07044147 0.07658089 +C 4.78392045 -1.24868810 -0.77241739 +C 6.42130997 0.50428857 -0.36683992 +C 4.04963445 0.95870471 -0.05260118 +C 5.22237675 -0.49832475 1.50071450 +H 7.19190613 -0.25858872 -0.26976125 +H 4.69716942 -0.92110344 -1.80680597 +H 5.58006097 -1.98498716 -0.67596187 +H 3.84011512 -1.66816774 -0.43153199 +H 4.26737446 -0.92212723 1.80692427 +H 6.01060162 -1.24460414 1.58586469 +H 5.46059340 0.37184920 2.11011780 +H 3.96568727 1.24708203 -1.09851283 +H 3.11510427 0.52856110 0.29642948 +H 4.31771762 1.82018735 0.55688325 +H 6.32928954 0.81530316 -1.40608268 +H 6.65795018 1.36075943 0.26194839 +B -4.63528878 -0.57968616 -0.22160014 +F -4.42629029 -0.53782311 1.17721238 +F -3.78415552 -1.54398547 -0.79373444 +F -5.97873335 -0.92311529 -0.47926031 +F -4.35889911 0.68587352 -0.77364704 diff --git a/structures/water/nitroxide_ACs/mol_60/mol_60_cation_rev.xyz b/structures/water/nitroxide_ACs/mol_60/mol_60_cation.xyz similarity index 100% rename from structures/water/nitroxide_ACs/mol_60/mol_60_cation_rev.xyz rename to structures/water/nitroxide_ACs/mol_60/mol_60_cation.xyz diff --git a/structures/water/nitroxide_ACs/mol_62/mol_62_anion.xyz b/structures/water/nitroxide_ACs/mol_61/mol_61_anion.xyz similarity index 100% rename from structures/water/nitroxide_ACs/mol_62/mol_62_anion.xyz rename to structures/water/nitroxide_ACs/mol_61/mol_61_anion.xyz diff --git a/structures/water/nitroxide_ACs/mol_62/mol_62_cation.xyz b/structures/water/nitroxide_ACs/mol_61/mol_61_cation.xyz similarity index 100% rename from structures/water/nitroxide_ACs/mol_62/mol_62_cation.xyz rename to structures/water/nitroxide_ACs/mol_61/mol_61_cation.xyz diff --git a/structures/water/nitroxide_ACs/mol_62/mol_62_rad.xyz b/structures/water/nitroxide_ACs/mol_61/mol_61_rad.xyz similarity index 100% rename from structures/water/nitroxide_ACs/mol_62/mol_62_rad.xyz rename to structures/water/nitroxide_ACs/mol_61/mol_61_rad.xyz diff --git a/structures/water/nitroxide_pairs/mol_12/mol_12_cation.xyz b/structures/water/nitroxide_pairs/mol_12/mol_12_cation.xyz index c4b7139..03c76d5 100755 --- a/structures/water/nitroxide_pairs/mol_12/mol_12_cation.xyz +++ b/structures/water/nitroxide_pairs/mol_12/mol_12_cation.xyz @@ -1,36 +1,36 @@ 33 -Total Energy R -9.821774822361451E+02 -C 1.17078500 -1.36295025 -0.29927980 -C 0.39524072 -2.38608051 -1.11429290 -C 2.67045147 -1.71827416 -0.29372642 -N 1.06351095 -0.01820577 -1.00595151 -O 0.87884077 -0.01845465 -2.16720957 -C 1.29315349 1.32196918 -0.31802781 -C 2.81787473 1.53808616 -0.29850759 -C 0.62385265 2.39976777 -1.15556639 -C 0.71328244 1.28125055 1.10104144 -C 0.98053102 0.01033322 1.85759845 -O 1.37961412 0.00400133 3.00422491 -C 0.61009192 -1.24884138 1.12453560 -H 0.87134580 -2.58132035 -2.07497235 -H -0.63595899 -2.06942150 -1.27103073 -H 0.39029828 -3.31361576 -0.53948229 -H 3.10340956 -1.60843048 -1.28916592 -H 2.73128818 -2.76771903 -0.00096106 -H 3.23974402 -1.13310670 0.42568914 -H 3.25070545 1.37217917 -1.28611606 -H 3.32423085 0.91510975 0.43647136 -H 2.97124302 2.58228441 -0.02154712 -H 1.11997354 2.52884418 -2.11737032 -H 0.70818130 3.33421947 -0.59856023 -H -0.43294183 2.18191822 -1.31201165 -H -0.37590023 1.38282668 1.04857720 -H 1.11001986 2.13756980 1.64629026 -H -0.48400825 -1.26953462 1.08262393 -H 0.94289319 -2.12359474 1.68334827 -B -2.81058386 0.04044740 0.02405883 -F -1.71669929 0.11927476 -0.87142955 -F -2.83289180 -1.23814778 0.61539703 -F -2.66011515 1.02079263 1.02554407 -F -4.00644942 0.26042016 -0.68164336 +Total Energy R -9.821771304975905E+02 +C -1.10556943 1.36626289 -0.33754992 +C -0.29659403 2.32313333 -1.19901133 +C -2.58487635 1.79498920 -0.31488135 +N -1.07175924 -0.00401982 -1.00435017 +O -0.90074241 -0.04711563 -2.16693752 +C -1.35636887 -1.31051296 -0.27566424 +C -2.88907477 -1.46365838 -0.26058842 +C -0.72886532 -2.44161518 -1.07566943 +C -0.77610228 -1.25064594 1.14304983 +C -0.96443479 0.05829165 1.85815493 +O -1.35286269 0.12456513 3.00633280 +C -0.53074896 1.27038924 1.08139886 +H -0.78119815 2.50987698 -2.15721603 +H 0.71457956 1.95102206 -1.36364036 +H -0.23541613 3.26769684 -0.65618937 +H -3.04320259 1.67793753 -1.29810685 +H -2.58802986 2.85443974 -0.05388070 +H -3.17027899 1.26137257 0.43136375 +H -3.30655082 -1.31628501 -1.25758675 +H -3.37502051 -0.79489645 0.44716311 +H -3.08707610 -2.49026503 0.05180275 +H -1.23042057 -2.58592255 -2.03235730 +H -0.84738942 -3.35215495 -0.48603091 +H 0.33519422 -2.26943665 -1.23895586 +H 0.30558707 -1.41583401 1.09499093 +H -1.21992594 -2.06298278 1.71833523 +H 0.56175655 1.23282791 1.02744395 +H -0.80951321 2.17971005 1.61406515 +B 2.80428524 -0.08104034 0.02048396 +F 2.60266392 -0.83815057 1.19176648 +F 3.97912321 -0.50393661 -0.62489166 +F 1.70011409 -0.26563749 -0.84769545 +F 2.90503688 1.28403969 0.35373560 diff --git a/structures/water/nitroxide_pairs/mol_20/mol_20_anion.xyz b/structures/water/nitroxide_pairs/mol_20/mol_20_anion.xyz index 92496b1..3ab33c2 100755 --- a/structures/water/nitroxide_pairs/mol_20/mol_20_anion.xyz +++ b/structures/water/nitroxide_pairs/mol_20/mol_20_anion.xyz @@ -1,52 +1,52 @@ 49 -Total Energy R -1.035904416120273E+03 -C 0.86533502 -1.36505898 -0.33543734 -C -0.07043204 -1.99632416 0.70151565 -C 1.36738836 -2.47244128 -1.26584140 -N 0.26259076 -0.29954267 -1.18430788 -O -1.10548620 -0.48880610 -1.42867080 -C 0.58557186 1.03221353 -0.63125059 -C 0.43442180 2.07684381 -1.73268968 -C -0.24438695 1.47947920 0.58307411 -C 2.07016259 0.77289797 -0.25930112 -C 2.68940160 1.82776470 0.62320894 -O 2.81938796 1.73838861 1.82431295 -O 3.11843163 2.94564654 0.01762578 -C 2.01425836 -0.60050859 0.40452602 -C 3.30873972 -1.36297184 0.46896077 -O 3.51697247 -2.26074776 1.26085101 -O 4.22230338 -0.98347185 -0.42653820 -H -0.87330214 -2.55903425 0.22077876 -H -0.52046553 -1.25433662 1.36274601 -H 0.50231808 -2.69276017 1.32178997 -H 0.52941235 -2.84725196 -1.86020232 -H 1.78303803 -3.31830505 -0.70965626 -H 2.12844951 -2.09987399 -1.95660261 -H -0.60378116 2.10939643 -2.07338170 -H 1.07103655 1.84014808 -2.58990005 -H 0.69164355 3.07772989 -1.37351048 -H -1.30282980 1.51226499 0.32029681 -H 0.04564983 2.48887194 0.89077806 -H -0.13247943 0.82521054 1.44895110 -H 2.63720680 0.72816812 -1.19176625 -H 3.00226204 2.91255902 -0.94014340 -H 1.71337164 -0.47682068 1.44580425 -H 5.01534578 -1.53000431 -0.33033862 -N -4.56451738 -0.01276970 0.30318757 -C -4.57896444 -1.14429559 -0.66772998 -C -4.22677193 1.24945373 -0.41527566 -C -5.90595741 0.11962359 0.93717580 -C -3.54000200 -0.27858444 1.35327693 -H -3.26098265 1.12561639 -0.90212057 -H -5.32374828 -0.93762594 -1.43429732 -H -3.58948576 -1.23112490 -1.11376508 -H -4.83278440 -2.05830606 -0.13343013 -H -3.80666644 -1.19689995 1.87409264 -H -2.57278540 -0.38710183 0.86857410 -H -3.52586180 0.55910056 2.04847021 -H -6.64451051 0.30574358 0.15930007 -H -6.13748789 -0.80611582 1.46124999 -H -5.88014271 0.95192542 1.63853354 -H -4.99867394 1.44539355 -1.15758852 -H -4.18572108 2.06299423 0.30725946 +Total Energy R -1.035905161979031E+03 +C 1.81582393 -0.76552673 -1.15555301 +C 0.81269143 -1.31589231 -2.17582531 +C 3.09787431 -1.59681045 -1.23963572 +N 2.18803997 0.66626555 -1.33474539 +O 2.15746445 1.08257560 -2.67662038 +C 1.37409453 1.51497399 -0.43801537 +C 2.08570490 2.84941030 -0.23885342 +C -0.06414151 1.78385757 -0.90368637 +C 1.41449558 0.62188290 0.83011857 +C 0.42625886 1.01015048 1.90045173 +O -0.62688199 0.45017266 2.11210271 +O 0.75597802 2.06151017 2.66529319 +C 1.16065951 -0.77169660 0.26527906 +C 1.57628443 -1.93175759 1.12505872 +O 1.10082341 -3.04518947 1.01736413 +O 2.52390110 -1.65085965 2.02088303 +H 1.26447932 -1.40300222 -3.16606881 +H -0.07589963 -0.68843762 -2.26137764 +H 0.49188961 -2.31467553 -1.86349527 +H 3.57910236 -1.41623249 -2.20482296 +H 2.89444959 -2.66989086 -1.16667308 +H 3.80600842 -1.32080576 -0.45387295 +H 2.19304987 3.35589356 -1.20167757 +H 3.08317735 2.70528833 0.18616698 +H 1.51761006 3.51554669 0.41702420 +H -0.05275216 2.23311666 -1.89868717 +H -0.56235828 2.48595623 -0.22848598 +H -0.67425018 0.88236803 -0.94894053 +H 2.41978784 0.69484312 1.25232121 +H 1.62363451 2.41818358 2.43651873 +H 0.08850197 -0.90364174 0.12899871 +H 2.74537902 -2.45225575 2.51680182 +N -3.93384604 -0.21761357 -0.26020125 +C -4.45121046 -0.69895998 1.05179005 +C -2.77619890 -1.06111415 -0.67227971 +C -5.00928312 -0.31246310 -1.28699527 +C -3.49709364 1.20196142 -0.12791885 +H -2.01434749 -0.99887282 0.10148575 +H -4.76372707 -1.73628828 0.94458283 +H -3.65456406 -0.62063163 1.78974452 +H -5.29743314 -0.07905357 1.34275721 +H -4.35506494 1.80148717 0.17220985 +H -2.71571838 1.25715253 0.62753354 +H -3.11754316 1.54269088 -1.08932896 +H -5.32136402 -1.35188941 -1.37149866 +H -5.84722080 0.30791034 -0.97348004 +H -4.61516215 0.04043677 -2.23841402 +H -3.11522766 -2.08988143 -0.78129042 +H -2.38983341 -0.68964765 -1.61919702 diff --git a/structures/water/nitroxide_pairs/mol_52/mol_52_cation.xyz b/structures/water/nitroxide_pairs/mol_52/mol_52_cation.xyz index 99f6b42..f3195e2 100755 --- a/structures/water/nitroxide_pairs/mol_52/mol_52_cation.xyz +++ b/structures/water/nitroxide_pairs/mol_52/mol_52_cation.xyz @@ -1,46 +1,46 @@ 43 -Total Energy R -1.379346643411770E+03 -C -0.03964108 -0.80905046 0.23598929 -C 0.58490784 -2.11756577 -0.21672275 -C 0.23666893 -0.59013552 1.73745017 -N 0.67595759 0.29286957 -0.52902809 -O 1.56558872 0.00586725 -1.24029588 -C 0.32142007 1.74922993 -0.38694958 -C 1.32150548 2.32134460 0.64096920 -C 0.55773298 2.39415911 -1.75748529 -C -1.13252946 1.87934387 0.02425426 -C -2.01465942 0.76535119 0.03468660 -C -1.52835269 -0.57910052 -0.02837140 -C -2.46768383 -1.57388192 -0.11072827 -N -2.12730442 -3.00918532 -0.17111029 -O -2.10236965 -3.62258658 0.87731933 -O -1.95402837 -3.50140186 -1.26598876 -C -3.85755559 -1.34845570 -0.08029380 -C -4.31638655 -0.07558039 0.06693258 -C -3.41081508 1.00906652 0.14131883 -C -3.88413538 2.32818726 0.33280053 -C -3.00393187 3.37052509 0.41337680 -C -1.62627945 3.14317214 0.23723497 -H 1.66085939 -2.07891240 -0.05078303 -H 0.39746139 -2.32823382 -1.26885261 -H 0.21066402 -2.92922032 0.40229365 -H 1.31022911 -0.56919358 1.92575787 -H -0.19947080 -1.44903003 2.24997219 -H -0.23144728 0.31131380 2.12833725 -H 2.34162167 2.09977012 0.32804090 -H 1.15225417 1.94326580 1.64654292 -H 1.18898134 3.40327895 0.64572695 -H 1.60491342 2.32151801 -2.04876892 -H 0.29536430 3.44837163 -1.67914056 -H -0.07201323 1.93098751 -2.51940746 -H -4.53618197 -2.19084361 -0.14210782 -H -5.38105833 0.11829519 0.13278829 -H -4.95304242 2.49081532 0.41993895 -H -3.35841640 4.38165663 0.57686522 -H -0.95792045 3.99664259 0.23230909 -B 4.51631739 -0.24767532 0.17583680 -F 3.56556052 -0.16965354 1.21567979 -F 4.29926084 -1.42306872 -0.57177232 -F 4.38728097 0.87728409 -0.66535250 -F 5.81344522 -0.27373760 0.72891408 +Total Energy R -1.379350672249871E+03 +C 0.49583928 1.76915310 -0.23550907 +C 1.52388618 2.07265991 -1.31674858 +C 0.35698562 2.97557892 0.71985302 +N -0.84271617 1.64333781 -0.95665318 +O -0.91392693 2.00258979 -2.07215391 +C -2.11296487 1.18503815 -0.28983776 +C -2.83005273 2.48019807 0.15856448 +C -2.94884610 0.48312269 -1.36644947 +C -1.78335955 0.24966717 0.85565810 +C -0.45316667 -0.14305543 1.16674858 +C 0.68801660 0.49707286 0.58724455 +C 1.91663170 -0.00201712 0.93424583 +N 3.18918803 0.58809875 0.47869929 +O 3.59929218 1.56853999 1.06886321 +O 3.77951954 0.02480591 -0.41914428 +C 2.11605583 -1.09142191 1.80331501 +C 1.03415269 -1.66799426 2.39051093 +C -0.26906280 -1.19835511 2.10415364 +C -1.38473064 -1.77186452 2.75641121 +C -2.64489875 -1.31157807 2.49961390 +C -2.83968970 -0.30661670 1.53557816 +H 1.19310685 2.92540001 -1.90734324 +H 1.68699221 1.22056013 -1.97555708 +H 2.46036263 2.37927383 -0.86114097 +H 0.00802072 3.85710464 0.18003274 +H 1.35776886 3.17118118 1.10663148 +H -0.29774598 2.76516283 1.56328064 +H -2.92506575 3.16497594 -0.68551664 +H -2.32618215 2.97455334 0.98535018 +H -3.82970479 2.19018508 0.48302431 +H -3.19718330 1.16822803 -2.17579191 +H -3.87927751 0.15319389 -0.90749544 +H -2.42339557 -0.38516700 -1.76228459 +H 3.12391659 -1.43055001 2.01140294 +H 1.15998058 -2.48717425 3.08938000 +H -1.21637515 -2.57347477 3.46742844 +H -3.50322575 -1.73271026 3.01026532 +H -3.85433706 0.00452200 1.31494529 +B 0.07712735 -2.12809026 -1.89933108 +F 1.29481472 -2.46479534 -1.28013154 +F -0.00552630 -2.75827420 -3.15775235 +F -0.99904755 -2.54395717 -1.09275599 +F 0.01459800 -0.72518232 -2.08435058 diff --git a/structures/water/nitroxide_pairs/mol_62/mol_62_anion.xyz b/structures/water/nitroxide_pairs/mol_61/mol_61_anion.xyz similarity index 100% rename from structures/water/nitroxide_pairs/mol_62/mol_62_anion.xyz rename to structures/water/nitroxide_pairs/mol_61/mol_61_anion.xyz diff --git a/structures/water/nitroxide_pairs/mol_62/mol_62_cation.xyz b/structures/water/nitroxide_pairs/mol_61/mol_61_cation.xyz similarity index 100% rename from structures/water/nitroxide_pairs/mol_62/mol_62_cation.xyz rename to structures/water/nitroxide_pairs/mol_61/mol_61_cation.xyz diff --git a/structures/water/nitroxide_pairs/mol_62/mol_62_rad.xyz b/structures/water/nitroxide_pairs/mol_61/mol_61_rad.xyz similarity index 100% rename from structures/water/nitroxide_pairs/mol_62/mol_62_rad.xyz rename to structures/water/nitroxide_pairs/mol_61/mol_61_rad.xyz diff --git a/structures/water/nitroxide_singles/mol_61/mol_61_anion.xyz b/structures/water/nitroxide_singles/mol_61/mol_61_anion.xyz index 07cdb9e..28543ed 100755 --- a/structures/water/nitroxide_singles/mol_61/mol_61_anion.xyz +++ b/structures/water/nitroxide_singles/mol_61/mol_61_anion.xyz @@ -1,33 +1,32 @@ -30 -Total Energy R -6.076997448235040E+02 -C -2.06910461 1.33179924 0.05888429 -C -1.93450711 2.45553187 1.08642430 -C -2.23459517 1.96151275 -1.33446452 -N -3.15418759 0.40196683 0.48051045 -O -4.43857363 0.82435186 0.09202992 -C -2.82102433 -0.98424238 0.04518100 -C -3.36935420 -1.98330310 1.06445543 -C -3.33077595 -1.38452952 -1.34979672 -C -1.31443619 -0.92449450 0.05051035 -C -0.88594965 0.39672499 0.06193743 -C 0.46485392 0.71337145 0.04547303 -C 1.37749973 -0.33793222 0.01488188 -I 3.44414406 0.09835909 -0.01122629 -C 0.96737203 -1.66823365 0.00246312 -C -0.39521448 -1.96244913 0.02111345 -H -2.86478763 3.02952180 1.13664230 -H -1.13082235 3.14697808 0.81498235 -H -1.72300285 2.05432114 2.08110838 -H -3.11519277 2.60711699 -1.36602855 -H -2.32908650 1.21441682 -2.12365444 -H -1.35898610 2.57710752 -1.56178953 -H -4.46018438 -1.91113446 1.11234707 -H -2.96695770 -1.78705668 2.06178896 -H -3.11568354 -3.01098112 0.78651600 -H -4.42290226 -1.37349461 -1.37778955 -H -2.99777483 -2.40051927 -1.58221368 -H -2.96138257 -0.72569227 -2.13687398 -H 0.79299381 1.74718230 0.05541002 -H 1.69261288 -2.47329787 -0.01989517 -H -0.71916028 -2.99861763 0.01225282 +29 +Total Energy R -3.057394264040927E+03 +C 1.22253886 -1.26694414 -0.03098241 +C 1.78043696 -2.41107259 -0.88709651 +C 1.51757382 -1.60690704 1.44315994 +N 1.81075388 -0.00000004 -0.53533025 +O 3.21556393 -0.00000000 -0.34269298 +C 1.22253880 1.26694433 -0.03098227 +C 1.51757407 1.60690700 1.44316001 +C 1.78043710 2.41107232 -0.88709668 +C -0.30044279 1.24177213 -0.27335482 +C -0.93276112 0.00000006 0.31180564 +Br -2.89087076 0.00000002 -0.04848277 +C -0.30044276 -1.24177196 -0.27335490 +H 2.83712631 -2.59107061 -0.67959020 +H 1.67250854 -2.18797095 -1.95255724 +H 1.23740179 -3.33786434 -0.67693236 +H 2.57483062 -1.44953138 1.66695733 +H 1.29151086 -2.66092344 1.63194884 +H 0.93152488 -1.02069328 2.15140694 +H 2.57483041 1.44952874 1.66695753 +H 0.93152334 1.02069491 2.15140694 +H 1.29151367 2.66092399 1.63194874 +H 2.83712635 2.59107063 -0.67959010 +H 1.23740185 3.33786426 -0.67693301 +H 1.67250898 2.18797025 -1.95255734 +H -0.48955753 1.26326959 -1.35195142 +H -0.73948092 2.14531061 0.15827608 +H -0.89576043 -0.00000000 1.39908927 +H -0.48955761 -1.26326939 -1.35195150 +H -0.73948082 -2.14531046 0.15827598 diff --git a/structures/water/nitroxide_singles/mol_61/mol_61_cation.xyz b/structures/water/nitroxide_singles/mol_61/mol_61_cation.xyz index 6e9f259..27a44ae 100755 --- a/structures/water/nitroxide_singles/mol_61/mol_61_cation.xyz +++ b/structures/water/nitroxide_singles/mol_61/mol_61_cation.xyz @@ -1,33 +1,32 @@ -30 -Total Energy R -6.073955848346345E+02 -C -2.02125194 1.37092323 0.00948218 -C -2.18446599 2.08599687 1.35694950 -C -2.05709621 2.34041849 -1.16632388 -N -3.18503020 0.41600369 -0.11005062 -O -4.29107622 0.77567790 -0.25233238 -C -2.80457799 -1.04153414 -0.00058107 -C -3.37226203 -1.53747054 1.33558183 -C -3.39248099 -1.79053866 -1.19189513 -C -1.30662005 -0.92412385 -0.00580257 -C -0.87926565 0.39440220 -0.00601040 -C 0.46871764 0.71581669 -0.00629995 -C 1.37940014 -0.33464934 -0.00450640 -I 3.43977592 0.09696265 -0.00576302 -C 0.96533621 -1.66554685 -0.00291870 -C -0.39220748 -1.96499277 -0.00412808 -H -3.09228823 2.69118881 1.35615220 -H -1.31875501 2.73877595 1.47952828 -H -2.21080942 1.37402785 2.18327492 -H -2.96241979 2.94792842 -1.13570218 -H -1.99646971 1.80956399 -2.11740784 -H -1.19107027 2.99760019 -1.07325232 -H -4.46232168 -1.49228720 1.32255376 -H -2.98469191 -0.95385909 2.17179394 -H -3.05750553 -2.57570602 1.45209502 -H -4.48231027 -1.75162023 -1.16998671 -H -3.07705622 -2.83175455 -1.10827540 -H -3.02349789 -1.38446457 -2.13471642 -H 0.78802049 1.75150312 -0.00705544 -H 1.68908344 -2.47156601 -0.00199534 -H -0.72156415 -2.99800832 -0.00383707 +29 +Total Energy R -3.057093566505325E+03 +C 1.20177908 -1.34375759 0.02606315 +C 1.85455038 -2.37551665 -0.88190383 +C 1.50614082 -1.66945076 1.49931935 +N 1.85949238 0.00000151 -0.25712715 +O 2.96101281 -0.00000142 -0.67231176 +C 1.20178404 1.34375295 0.02606312 +C 1.50615659 1.66944530 1.49931919 +C 1.85454566 2.37551999 -0.88190354 +C -0.30355315 1.24440024 -0.26474927 +C -0.93937518 -0.00000178 0.32292171 +Br -2.86617627 0.00000132 -0.08034411 +C -0.30355404 -1.24439895 -0.26476083 +H 2.89609417 -2.55146058 -0.61420815 +H 1.79169204 -2.07931893 -1.93071182 +H 1.30500970 -3.30928630 -0.75288242 +H 2.57520456 -1.58444569 1.70070634 +H 1.20498597 -2.70760437 1.64890243 +H 0.95325215 -1.04930623 2.20134038 +H 2.57522317 1.58444585 1.70069258 +H 0.95328123 1.04929419 2.20134423 +H 1.20499531 2.70759639 1.64890608 +H 2.89609288 2.55146037 -0.61421939 +H 1.30500732 3.30928907 -0.75286854 +H 1.79167423 2.07932993 -1.93071297 +H -0.45290582 1.25439838 -1.34781230 +H -0.75153100 2.15160749 0.14371310 +H -0.90286332 -0.00000671 1.41015951 +H -0.45290085 -1.25438523 -1.34782486 +H -0.75153670 -2.15160937 0.14368962 diff --git a/structures/water/nitroxide_singles/mol_61/mol_61_rad.xyz b/structures/water/nitroxide_singles/mol_61/mol_61_rad.xyz index e636dae..3f023b3 100755 --- a/structures/water/nitroxide_singles/mol_61/mol_61_rad.xyz +++ b/structures/water/nitroxide_singles/mol_61/mol_61_rad.xyz @@ -1,33 +1,32 @@ -30 -Total Energy R -6.075879366378996E+02 -C -2.04135435 1.36524162 -0.00748552 -C -2.14056378 2.13567868 1.31056011 -C -2.03198440 2.31537936 -1.20181574 -N -3.17477403 0.41357625 -0.12081116 -O -4.37999149 0.80599189 -0.11251786 -C -2.81771246 -1.02289098 -0.00732357 -C -3.35231522 -1.58674271 1.31079091 -C -3.36924530 -1.79641217 -1.20199283 -C -1.31442314 -0.92245469 -0.01265403 -C -0.88573738 0.39780478 -0.01323323 -C 0.46494250 0.71419743 -0.00938505 -C 1.37609004 -0.33650747 -0.00455739 -I 3.44003317 0.09606405 0.00030897 -C 0.96319777 -1.66722070 -0.00369074 -C -0.39674159 -1.96196048 -0.00769300 -H -3.04506808 2.74836916 1.32354277 -H -1.27603454 2.79566224 1.41389598 -H -2.16218131 1.45303625 2.16326988 -H -2.94111761 2.92115977 -1.21165451 -H -1.96230250 1.76449729 -2.14254724 -H -1.17447296 2.98823667 -1.12788677 -H -4.44432967 -1.55322395 1.32250763 -H -2.97102290 -1.01926267 2.16295053 -H -3.03859507 -2.62791000 1.41674231 -H -4.46083004 -1.75188110 -1.21244491 -H -3.07110038 -2.84481089 -1.12777823 -H -2.98841948 -1.39193319 -2.14256686 -H 0.78942363 1.74878771 -0.01006881 -H 1.68710047 -2.47343948 -0.00052502 -H -0.72437337 -2.99632738 -0.00711055 +29 +Total Energy R -3.057282574156176E+03 +C 1.20833600 -1.31681738 -0.00508254 +C 1.81770843 -2.36335249 -0.93682114 +C 1.48893554 -1.70871892 1.45170528 +N 1.84829601 0.00000009 -0.29881423 +O 3.12102308 0.00000136 -0.39747282 +C 1.20833630 1.31681700 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b/structures/water/nitroxide_singles/mol_62/mol_62_anion.xyz deleted file mode 100755 index 28543ed..0000000 --- a/structures/water/nitroxide_singles/mol_62/mol_62_anion.xyz +++ /dev/null @@ -1,32 +0,0 @@ -29 -Total Energy R -3.057394264040927E+03 -C 1.22253886 -1.26694414 -0.03098241 -C 1.78043696 -2.41107259 -0.88709651 -C 1.51757382 -1.60690704 1.44315994 -N 1.81075388 -0.00000004 -0.53533025 -O 3.21556393 -0.00000000 -0.34269298 -C 1.22253880 1.26694433 -0.03098227 -C 1.51757407 1.60690700 1.44316001 -C 1.78043710 2.41107232 -0.88709668 -C -0.30044279 1.24177213 -0.27335482 -C -0.93276112 0.00000006 0.31180564 -Br -2.89087076 0.00000002 -0.04848277 -C -0.30044276 -1.24177196 -0.27335490 -H 2.83712631 -2.59107061 -0.67959020 -H 1.67250854 -2.18797095 -1.95255724 -H 1.23740179 -3.33786434 -0.67693236 -H 2.57483062 -1.44953138 1.66695733 -H 1.29151086 -2.66092344 1.63194884 -H 0.93152488 -1.02069328 2.15140694 -H 2.57483041 1.44952874 1.66695753 -H 0.93152334 1.02069491 2.15140694 -H 1.29151367 2.66092399 1.63194874 -H 2.83712635 2.59107063 -0.67959010 -H 1.23740185 3.33786426 -0.67693301 -H 1.67250898 2.18797025 -1.95255734 -H -0.48955753 1.26326959 -1.35195142 -H -0.73948092 2.14531061 0.15827608 -H -0.89576043 -0.00000000 1.39908927 -H -0.48955761 -1.26326939 -1.35195150 -H -0.73948082 -2.14531046 0.15827598 - diff --git a/structures/water/nitroxide_singles/mol_62/mol_62_cation.xyz b/structures/water/nitroxide_singles/mol_62/mol_62_cation.xyz deleted file mode 100755 index 27a44ae..0000000 --- a/structures/water/nitroxide_singles/mol_62/mol_62_cation.xyz +++ /dev/null @@ -1,32 +0,0 @@ -29 -Total Energy R -3.057093566505325E+03 -C 1.20177908 -1.34375759 0.02606315 -C 1.85455038 -2.37551665 -0.88190383 -C 1.50614082 -1.66945076 1.49931935 -N 1.85949238 0.00000151 -0.25712715 -O 2.96101281 -0.00000142 -0.67231176 -C 1.20178404 1.34375295 0.02606312 -C 1.50615659 1.66944530 1.49931919 -C 1.85454566 2.37551999 -0.88190354 -C -0.30355315 1.24440024 -0.26474927 -C -0.93937518 -0.00000178 0.32292171 -Br -2.86617627 0.00000132 -0.08034411 -C -0.30355404 -1.24439895 -0.26476083 -H 2.89609417 -2.55146058 -0.61420815 -H 1.79169204 -2.07931893 -1.93071182 -H 1.30500970 -3.30928630 -0.75288242 -H 2.57520456 -1.58444569 1.70070634 -H 1.20498597 -2.70760437 1.64890243 -H 0.95325215 -1.04930623 2.20134038 -H 2.57522317 1.58444585 1.70069258 -H 0.95328123 1.04929419 2.20134423 -H 1.20499531 2.70759639 1.64890608 -H 2.89609288 2.55146037 -0.61421939 -H 1.30500732 3.30928907 -0.75286854 -H 1.79167423 2.07932993 -1.93071297 -H -0.45290582 1.25439838 -1.34781230 -H -0.75153100 2.15160749 0.14371310 -H -0.90286332 -0.00000671 1.41015951 -H -0.45290085 -1.25438523 -1.34782486 -H -0.75153670 -2.15160937 0.14368962 - diff --git a/structures/water/nitroxide_singles/mol_62/mol_62_rad.xyz b/structures/water/nitroxide_singles/mol_62/mol_62_rad.xyz deleted file mode 100755 index 3f023b3..0000000 --- a/structures/water/nitroxide_singles/mol_62/mol_62_rad.xyz +++ /dev/null @@ -1,32 +0,0 @@ -29 -Total Energy R -3.057282574156176E+03 -C 1.20833600 -1.31681738 -0.00508254 -C 1.81770843 -2.36335249 -0.93682114 -C 1.48893554 -1.70871892 1.45170528 -N 1.84829601 0.00000009 -0.29881423 -O 3.12102308 0.00000136 -0.39747282 -C 1.20833630 1.31681700 -0.00508229 -C 1.48893558 1.70871694 1.45170591 -C 1.81771069 2.36335163 -0.93682030 -C -0.30116746 1.24035287 -0.28797949 -C -0.93135829 0.00000020 0.30829559 -Br -2.87691944 0.00000050 -0.05703226 -C -0.30116786 -1.24035299 -0.28797890 -H 2.86709611 -2.54741453 -0.70367355 -H 1.73755458 -2.05553429 -1.98219983 -H 1.27323659 -3.30268194 -0.81404136 -H 2.56083648 -1.66074699 1.65685860 -H 1.15565816 -2.73660504 1.61518712 -H 0.97110790 -1.07008261 2.16820877 -H 2.56083485 1.66072824 1.65686415 -H 0.97109454 1.07009024 2.16820827 -H 1.15567393 2.73660875 1.61518396 -H 2.86710435 2.54739664 -0.70368576 -H 1.27325395 3.30268771 -0.81402479 -H 1.73753784 2.05554362 -1.98220053 -H -0.46163671 1.23466601 -1.37074136 -H -0.75828561 2.14827883 0.11069717 -H -0.88283302 0.00000050 1.39535981 -H -0.46163774 -1.23466694 -1.37074068 -H -0.75828625 -2.14827853 0.11069854 - diff --git a/structures/water/nitroxide_singles/mol_63/mol_63_anion.xyz b/structures/water/nitroxide_singles/mol_63/mol_63_anion.xyz deleted file mode 100755 index cd37585..0000000 --- a/structures/water/nitroxide_singles/mol_63/mol_63_anion.xyz +++ /dev/null @@ -1,32 +0,0 @@ -29 -Total Energy R -4.946122178861189E+02 -C 1.67561742 -1.26654248 -0.03125010 -C 2.22871740 -2.41109556 -0.88994550 -C 1.97789699 -1.60556777 1.44146976 -N 2.26033267 0.00000186 -0.53956969 -O 3.66608680 0.00000538 -0.35502313 -C 1.67561358 1.26654353 -0.03125015 -C 1.97787986 1.60556131 1.44147409 -C 2.22871869 2.41110092 -0.88993721 -C 0.15019056 1.24325596 -0.26643361 -C -0.47644932 0.00000146 0.32383481 -I -2.64419072 -0.00000073 -0.03166127 -C 0.15019212 -1.24325826 -0.26642331 -H 3.28621408 -2.59153989 -0.68702705 -H 2.11612172 -2.18799105 -1.95490239 -H 1.68620555 -3.33758865 -0.67716317 -H 3.03556988 -1.44451981 1.66050890 -H 1.75605086 -2.66028674 1.63129038 -H 1.39303630 -1.02107937 2.15212792 -H 3.03555138 1.44451561 1.66052141 -H 1.39301462 1.02106631 2.15212345 -H 1.75602826 2.66027839 1.63129855 -H 3.28621377 2.59154556 -0.68701010 -H 1.68620431 3.33759255 -0.67715514 -H 2.11613118 2.18800080 -1.95489589 -H -0.04168380 1.26695286 -1.34437885 -H -0.28270984 2.14863491 0.16701466 -H -0.43673464 0.00000716 1.41096624 -H -0.04168807 -1.26696677 -1.34436725 -H -0.28270443 -2.14863394 0.16703580 - diff --git a/structures/water/nitroxide_singles/mol_63/mol_63_cation.xyz b/structures/water/nitroxide_singles/mol_63/mol_63_cation.xyz deleted file mode 100755 index 2881b40..0000000 --- a/structures/water/nitroxide_singles/mol_63/mol_63_cation.xyz +++ /dev/null @@ -1,32 +0,0 @@ -29 -Total Energy R -4.943114993264056E+02 -C 1.65318016 -1.34302914 0.02597789 -C 2.30022570 -2.37611043 -0.88440896 -C 1.96442389 -1.66770969 1.49782783 -N 2.30785339 -0.00000262 -0.26322910 -O 3.40416287 -0.00000259 -0.69254830 -C 1.65318320 1.34302984 0.02598227 -C 1.96445496 1.66770807 1.49782467 -C 2.30021976 2.37610513 -0.88441775 -C 0.14441532 1.24472149 -0.25696537 -C -0.48560966 -0.00000104 0.33793289 -I -2.62364815 0.00000102 -0.05208207 -C 0.14441507 -1.24471523 -0.25698432 -H 3.34323649 -2.55210573 -0.62235814 -H 2.23173289 -2.08135334 -1.93326838 -H 1.75124480 -3.30960005 -0.75101969 -H 3.03424065 -1.58102358 1.69447397 -H 1.66547648 -2.70622777 1.64925479 -H 1.41404414 -1.04802961 2.20218906 -H 3.03428090 1.58105880 1.69443718 -H 1.41412252 1.04800101 2.20219850 -H 1.66547459 2.70621399 1.64927121 -H 3.34323408 2.55210066 -0.62238198 -H 1.75124169 3.30959614 -0.75102546 -H 2.23171105 2.08134382 -1.93327496 -H -0.00800302 1.25525757 -1.33956606 -H -0.29626109 2.15536370 0.15135233 -H -0.43989123 -0.00000860 1.42471447 -H -0.00799473 -1.25523204 -1.33958654 -H -0.29626516 -2.15536396 0.15131450 - diff --git a/structures/water/nitroxide_singles/mol_63/mol_63_rad.xyz b/structures/water/nitroxide_singles/mol_63/mol_63_rad.xyz deleted file mode 100755 index 0073c4f..0000000 --- a/structures/water/nitroxide_singles/mol_63/mol_63_rad.xyz +++ /dev/null @@ -1,32 +0,0 @@ -29 -Total Energy R -4.945004241208959E+02 -C 1.65986554 -1.31644605 -0.00551185 -C 2.26364018 -2.36346797 -0.94031613 -C 1.94762443 -1.70785022 1.44981906 -N 2.29773041 -0.00000019 -0.30331331 -O 3.56986740 0.00000247 -0.40998096 -C 1.65986786 1.31644349 -0.00551146 -C 1.94762943 1.70784606 1.44981922 -C 2.26364550 2.36346525 -0.94031488 -C 0.14767150 1.24135161 -0.28084808 -C -0.47731318 0.00000008 0.32125958 -I -2.63216763 0.00000109 -0.03705584 -C 0.14767016 -1.24135141 -0.28084940 -H 3.31403041 -2.54832295 -0.71233255 -H 2.17854245 -2.05566339 -1.98529865 -H 1.71916409 -3.30242388 -0.81471743 -H 3.02043963 -1.65883820 1.64988929 -H 1.61602324 -2.73599920 1.61507101 -H 1.43272414 -1.06949403 2.16867088 -H 3.02044482 1.65882980 1.64988756 -H 1.43272834 1.06949061 2.16867102 -H 1.61603218 2.73599620 1.61507142 -H 3.31404390 2.54829704 -0.71234892 -H 1.71919030 3.30243038 -0.81469533 -H 2.17852229 2.05567428 -1.98529928 -H -0.01603531 1.23689918 -1.36307031 -H -0.30292782 2.15198234 0.11861873 -H -0.42393071 -0.00000041 1.40806292 -H -0.01603668 -1.23689691 -1.36307166 -H -0.30293132 -2.15198199 0.11861556 -