27 p-HPhAPN a | GED experiment (re parameters) N 0.4384305783 0.8394270375 -0.0000000026 N 1.0868536958 -0.2296602220 0.0000000035 C -0.9683073309 0.6834800377 -0.0000000025 C 2.4780455156 -0.1087958564 0.0000000036 C -1.6180790397 -0.5490281802 0.0000000037 C 3.1874571124 1.1010259247 0.0000000215 C -3.0018900894 -0.6103557876 0.0000000034 C 4.5522130473 1.1021727912 0.0000000199 C -3.7770127068 0.5877175242 -0.0000000034 C 5.2550344055 -0.1008367768 0.0000000005 C -3.1290110934 1.8273442071 -0.0000000096 C 4.5769228807 -1.3164451757 -0.0000000178 C -1.7447148969 1.8490712602 -0.0000000090 C 3.1999923623 -1.3062477850 -0.0000000259 C -3.5973456145 -1.9150721892 0.0000000100 C -5.2092834539 0.5869177537 -0.0000000041 N -4.0448501198 -2.9794005628 0.0000000154 N -6.3645644299 0.6211242967 -0.0000000049 O 6.5836991909 -0.0166680214 0.0000000009 H -1.0335405810 -1.4585230525 0.0000000088 H 2.6387222257 2.0330479824 0.0000000365 H 5.1165105694 2.0266901378 0.0000000336 H -3.7215133317 2.7333469673 -0.0000000147 H 5.1317239938 -2.2488904703 -0.0000000255 H -1.2392945930 2.8069647919 -0.0000000139 H 2.6522848594 -2.2405145153 -0.0000000558 H 6.9769966284 -0.8939666544 -0.0000000264 27 p-HPhAPN c | GED experiment (re parameters) N 0.4129366572 0.2943005501 -0.0000000003 N 1.2349854792 -0.6478531019 0.0000000011 C -0.9459236191 -0.1001761196 0.0000000005 C 2.5846445776 -0.2870568688 0.0000000004 C -1.8646119375 0.9407463916 -0.0000000011 C 3.0724371033 1.0278815055 -0.0000000020 C -3.2301156003 0.6859176737 -0.0000000005 C 4.4161116010 1.2669371274 -0.0000000024 C -3.7001383210 -0.6564064555 0.0000000017 C 5.3179694711 0.2050487953 -0.0000000005 C -2.7762612204 -1.7127892025 0.0000000034 C 4.8620923051 -1.1101641856 -0.0000000163 C -1.4267024562 -1.4212912305 0.0000000027 C 3.5043533658 -1.3400617596 -0.0000000069 C -4.1093087642 1.8177980539 -0.0000000023 C -5.0917328212 -0.9948159695 0.0000000024 N -4.7909987487 2.7496770903 -0.0000000038 N -6.2056399663 -1.3031855627 0.0000000031 O 6.6116346964 0.5195466860 0.0000000173 H -1.5008525615 1.9602212881 -0.0000000028 H 2.3697881083 1.8500943782 -0.0000000036 H 4.8102981646 2.2757781328 -0.0000000042 H -3.1454074072 -2.7308769563 0.0000000051 H 5.5710462733 -1.9315524751 -0.0000000357 H -0.7187365795 -2.2388814361 0.0000000040 H 3.1281265426 -2.3556001703 -0.0000000049 H 7.1519720193 -0.2756374556 0.0000000174 27 p-HPhAPN a | B3LYP-D3/pcseg-2 C -3.729207000 -1.041909000 0.000000000 C -2.550962000 -1.822694000 0.000000000 C -3.624890000 0.350046000 0.000000000 H -4.525581000 0.946138000 0.000000000 C -1.306364000 -1.205962000 0.000000000 C -2.380828000 0.957115000 0.000000000 H -0.404623000 -1.798016000 0.000000000 H -2.289848000 2.033909000 0.000000000 C -1.215658000 0.188839000 0.000000000 C -2.621375000 -3.250806000 0.000000000 N -2.653025000 -4.401537000 0.000000000 C -5.018130000 -1.653153000 0.000000000 N -6.070089000 -2.122108000 0.000000000 N 0.000000000 0.910960000 0.000000000 N 1.031984000 0.201540000 0.000000000 C 4.660047000 0.639891000 0.000000000 C 3.396568000 0.075396000 0.000000000 C 2.255318000 0.881949000 0.000000000 C 2.399559000 2.280232000 0.000000000 C 3.654316000 2.846510000 0.000000000 C 4.791869000 2.028522000 0.000000000 H 5.541518000 0.010913000 0.000000000 H 3.270321000 -0.998166000 0.000000000 O 5.996267000 2.651625000 0.000000000 H 6.710482000 2.007250000 0.000000000 H 3.788034000 3.918891000 0.000000000 H 1.515898000 2.900241000 0.000000000 27 p-HPhAPN b | B3LYP-D3/pcseg-2 C -3.725785000 -1.051962000 0.000000000 C -2.546192000 -1.830745000 0.000000000 C -3.623911000 0.340153000 0.000000000 H -4.525654000 0.934654000 0.000000000 C -1.302604000 -1.211946000 0.000000000 C -2.380895000 0.949290000 0.000000000 H -0.399816000 -1.802437000 0.000000000 H -2.291858000 2.026246000 0.000000000 C -1.214387000 0.183055000 0.000000000 C -2.614707000 -3.258947000 0.000000000 N -2.645717000 -4.409682000 0.000000000 C -5.013766000 -1.665192000 0.000000000 N -6.065191000 -2.135338000 0.000000000 N 0.000000000 0.907297000 0.000000000 N 1.033269000 0.199864000 0.000000000 C 4.663206000 0.641071000 0.000000000 C 3.401884000 0.077676000 0.000000000 C 2.255950000 0.881844000 0.000000000 C 2.395558000 2.278011000 0.000000000 C 3.652500000 2.845005000 0.000000000 C 4.792315000 2.029506000 0.000000000 H 5.554811000 0.031303000 0.000000000 H 3.276753000 -0.996050000 0.000000000 O 6.049180000 2.538766000 0.000000000 H 6.024831000 3.500297000 0.000000000 H 3.764667000 3.922697000 0.000000000 H 1.511308000 2.897250000 0.000000000 27 p-HPhAPN c | B3LYP-D3/pcseg-2 C 2.074531000 -3.195086000 0.000000000 C 2.751947000 -1.959901000 0.000000000 C 0.674125000 -3.208120000 0.000000000 H 0.160924000 -4.158943000 0.000000000 C 2.021152000 -0.774070000 0.000000000 C -0.043361000 -2.028726000 0.000000000 H 2.527968000 0.179649000 0.000000000 H -1.122406000 -2.038306000 0.000000000 C 0.628585000 -0.799341000 0.000000000 C 4.179731000 -1.903469000 0.000000000 N 5.328847000 -1.834473000 0.000000000 C 2.789126000 -4.429571000 0.000000000 N 3.341211000 -5.440400000 0.000000000 N 0.000000000 0.466774000 0.000000000 N -1.251815000 0.431495000 0.000000000 C -2.007736000 4.079037000 0.000000000 C -1.265106000 2.919884000 0.000000000 C -1.906958000 1.669245000 0.000000000 C -3.303291000 1.616152000 0.000000000 C -4.054349000 2.778569000 0.000000000 C -3.407273000 4.014302000 0.000000000 H -1.534462000 5.050568000 0.000000000 H -0.186301000 2.957597000 0.000000000 O -4.076711000 5.193594000 0.000000000 H -5.026820000 5.043389000 0.000000000 H -5.136252000 2.732458000 0.000000000 H -3.783412000 0.647656000 0.000000000 27 p-HPhAPN d | B3LYP-D3/pcseg-2 C 2.050899000 -3.210516000 0.000000000 C 2.736258000 -1.979741000 0.000000000 C 0.650414000 -3.214470000 0.000000000 H 0.131025000 -4.161922000 0.000000000 C 2.013083000 -0.789267000 0.000000000 C -0.059513000 -2.030491000 0.000000000 H 2.526165000 0.161086000 0.000000000 H -1.138609000 -2.033113000 0.000000000 C 0.620415000 -0.805477000 0.000000000 C 4.164356000 -1.932016000 0.000000000 N 5.313836000 -1.869211000 0.000000000 C 2.757752000 -4.449444000 0.000000000 N 3.303927000 -5.463476000 0.000000000 N 0.000000000 0.464634000 0.000000000 N -1.251961000 0.437453000 0.000000000 C -1.988685000 4.086767000 0.000000000 C -1.249861000 2.922486000 0.000000000 C -1.900050000 1.679070000 0.000000000 C -3.299216000 1.636826000 0.000000000 C -4.043809000 2.800486000 0.000000000 C -3.389011000 4.031641000 0.000000000 H -1.490116000 5.048738000 0.000000000 H -0.170826000 2.954363000 0.000000000 O -4.159609000 5.147552000 0.000000000 H -3.611052000 5.937658000 0.000000000 H -3.784696000 0.670969000 0.000000000 H -5.123819000 2.780885000 0.000000000 27 p-HPhAPN e | B3LYP-D3/pcseg-2 C -3.700401000 -1.054802000 0.000000000 C -2.502860000 -1.799533000 0.000000000 C -3.621578000 0.341002000 0.000000000 H -4.533328000 0.919948000 0.000000000 C -1.269099000 -1.158602000 0.000000000 C -2.398268000 0.980085000 0.000000000 H -0.357469000 -1.733298000 0.000000000 H -2.360447000 2.061800000 0.000000000 C -1.211805000 0.236507000 0.000000000 C -2.533910000 -3.229072000 0.000000000 N -2.536660000 -4.379996000 0.000000000 C -4.974362000 -1.692836000 0.000000000 N -6.016913000 -2.182868000 0.000000000 N 0.000000000 0.911906000 0.000000000 N 1.151577000 0.259894000 0.000000000 C 4.713765000 0.580260000 0.000000000 C 3.475278000 0.058499000 0.000000000 C 2.292534000 0.896978000 0.000000000 C 2.478971000 2.337614000 0.000000000 C 3.712157000 2.870598000 0.000000000 C 4.929315000 2.031866000 0.000000000 H 5.598065000 -0.041260000 0.000000000 H 3.308178000 -1.010287000 0.000000000 O 6.044475000 2.535474000 0.000000000 H 3.872687000 3.940093000 0.000000000 H 1.623765000 3.001989000 0.000000000 H -0.031703000 1.923270000 0.000000000 27 p-HPhAPN f | B3LYP-D3/pcseg-2 C 2.034881000 -3.180064000 0.000000000 C 2.739147000 -1.959627000 0.000000000 C 0.636201000 -3.147137000 0.000000000 H 0.091621000 -4.080082000 0.000000000 C 2.046255000 -0.754206000 0.000000000 C -0.054641000 -1.951897000 0.000000000 H 2.604285000 0.172292000 0.000000000 H -1.132588000 -1.937527000 0.000000000 C 0.650026000 -0.741931000 0.000000000 C 4.168047000 -1.932968000 0.000000000 N 5.317958000 -1.881989000 0.000000000 C 2.717414000 -4.430689000 0.000000000 N 3.246318000 -5.454067000 0.000000000 N 0.000000000 0.483889000 0.000000000 N -1.320778000 0.561543000 0.000000000 C -2.052837000 4.144925000 0.000000000 C -1.306758000 3.027572000 0.000000000 C -1.932490000 1.716684000 0.000000000 C -3.380839000 1.655212000 0.000000000 C -4.137573000 2.765799000 0.000000000 C -3.530188000 4.101848000 0.000000000 H -1.606486000 5.129974000 0.000000000 H -0.227907000 3.121241000 0.000000000 O -4.193705000 5.129923000 0.000000000 H -3.821139000 0.667091000 0.000000000 H -5.217659000 2.724333000 0.000000000 H 0.575161000 1.316533000 0.000000000 27 p-HPhAPN g | B3LYP-D3/pcseg-2 C 3.802997000 -0.522103000 0.057588000 C 2.988596000 0.614826000 -0.109263000 C 3.189506000 -1.778389000 0.169286000 H 3.809948000 -2.655100000 0.284874000 C 1.603153000 0.489568000 -0.145294000 C 1.819102000 -1.901185000 0.137825000 H 1.026211000 1.381870000 -0.344022000 H 1.349299000 -2.869652000 0.229501000 C 0.990602000 -0.768545000 0.004674000 C 3.563499000 1.914386000 -0.266105000 N 3.992325000 2.975382000 -0.390651000 C 5.222307000 -0.417143000 0.096944000 N 6.372488000 -0.358242000 0.133814000 N -0.363606000 -1.004644000 0.003023000 N -1.132777000 0.024467000 0.215245000 C -4.502871000 1.311430000 0.406040000 C -3.157758000 1.243098000 0.481895000 C -2.468319000 0.045227000 0.107364000 C -3.199176000 -1.092989000 -0.359072000 C -4.545044000 -1.036255000 -0.436295000 C -5.300322000 0.168911000 -0.057648000 H -5.045294000 2.204605000 0.680730000 H -2.579575000 2.093201000 0.828322000 O -6.523864000 0.214732000 -0.131144000 H -5.127839000 -1.877017000 -0.785529000 H -2.647154000 -1.978066000 -0.638621000 H -0.711336000 0.898541000 0.536243000 27 p-HPhAPN h | B3LYP-D3/pcseg-2 C 3.694086000 -0.668391000 -0.088604000 C 3.301262000 0.681807000 0.059240000 C 2.703194000 -1.640025000 -0.253925000 H 2.999351000 -2.668764000 -0.400158000 C 1.957977000 1.021519000 0.058128000 C 1.364287000 -1.300986000 -0.258417000 H 1.657013000 2.051707000 0.175817000 H 0.643066000 -2.083002000 -0.455318000 C 0.960947000 0.039217000 -0.077203000 C 4.279003000 1.713606000 0.214100000 N 5.050956000 2.557883000 0.340234000 C 5.065892000 -1.048851000 -0.091402000 N 6.168447000 -1.383834000 -0.095426000 N -0.334271000 0.498622000 -0.046509000 N -1.261391000 -0.392850000 0.152268000 C -4.458683000 1.248560000 -0.378080000 C -3.121053000 1.076699000 -0.330796000 C -2.583602000 -0.184744000 0.077286000 C -3.457504000 -1.263485000 0.426953000 C -4.796276000 -1.103399000 0.380813000 C -5.398759000 0.172766000 -0.025003000 H -4.897856000 2.188058000 -0.682939000 H -2.433495000 1.867657000 -0.591414000 O -6.613906000 0.333701000 -0.072583000 H -3.024198000 -2.210473000 0.731223000 H -5.476047000 -1.902866000 0.638162000 H -0.987401000 -1.336439000 0.432791000 27 p-HPhAPN za | B3LYP-D3/pcseg-2 C -2.929006000 -0.024316000 -0.380962000 C -2.022087000 -0.383724000 0.637977000 C -2.734200000 1.175299000 -1.071749000 H -3.436222000 1.457619000 -1.842720000 C -0.935521000 0.436570000 0.924226000 C -1.666517000 1.999291000 -0.765594000 H -0.240053000 0.152513000 1.699397000 H -1.531376000 2.940061000 -1.280245000 C -0.744347000 1.619047000 0.210309000 C -2.193028000 -1.591811000 1.381953000 N -2.304577000 -2.560470000 1.993863000 C -4.041385000 -0.854987000 -0.706583000 N -4.944893000 -1.510188000 -0.991216000 N 0.263326000 2.552109000 0.587378000 N 1.471629000 2.282942000 0.677831000 C 2.382872000 -0.732584000 -1.351038000 C 1.692968000 0.395528000 -0.953816000 C 2.053239000 1.068065000 0.221797000 C 3.145429000 0.610438000 0.960886000 C 3.811650000 -0.544935000 0.590914000 C 3.431164000 -1.222183000 -0.568321000 H 2.128149000 -1.250519000 -2.264377000 H 0.891258000 0.769133000 -1.571886000 O 4.054489000 -2.346701000 -1.002558000 H 4.755837000 -2.601275000 -0.395713000 H 4.639681000 -0.910273000 1.185506000 H 3.451040000 1.167405000 1.835523000 27 p-HPhAPN zb | B3LYP-D3/pcseg-2 C -2.927586000 -0.022117000 -0.379487000 C -2.022725000 -0.373003000 0.644522000 C -2.731208000 1.171536000 -1.079940000 H -3.432179000 1.448077000 -1.853980000 C -0.936079000 0.448886000 0.925730000 C -1.662660000 1.996698000 -0.779914000 H -0.241854000 0.171012000 1.704317000 H -1.525550000 2.932703000 -1.302686000 C -0.741844000 1.623946000 0.200215000 C -2.195324000 -1.576234000 1.395949000 N -2.308755000 -2.542651000 2.011054000 C -4.038039000 -0.856515000 -0.702020000 N -4.938775000 -1.515891000 -0.985895000 N 0.268450000 2.558637000 0.565718000 N 1.476796000 2.289290000 0.654636000 C 2.381430000 -0.757725000 -1.327567000 C 1.689519000 0.378153000 -0.946513000 C 2.056885000 1.068540000 0.213172000 C 3.157305000 0.623011000 0.952893000 C 3.823433000 -0.534592000 0.600784000 C 3.435631000 -1.232652000 -0.543517000 H 2.107395000 -1.278355000 -2.236854000 H 0.883552000 0.738735000 -1.566644000 O 4.135553000 -2.352267000 -0.856578000 H 3.785452000 -2.759847000 -1.654230000 H 4.655957000 -0.903212000 1.182167000 H 3.466358000 1.195728000 1.816087000 27 p-HPhAPN zc | B3LYP-D3/pcseg-2 C -2.651005000 0.638283000 -0.638883000 C -2.725969000 -0.343607000 0.370284000 C -1.577969000 0.611426000 -1.535220000 H -1.528829000 1.354465000 -2.317878000 C -1.738774000 -1.321222000 0.463721000 C -0.585525000 -0.342919000 -1.419836000 H -1.809184000 -2.092901000 1.216399000 H 0.245285000 -0.351070000 -2.109980000 C -0.652663000 -1.304043000 -0.406449000 C -3.811675000 -0.358891000 1.299361000 N -4.673860000 -0.388112000 2.061523000 C -3.651379000 1.646549000 -0.765966000 N -4.443468000 2.473745000 -0.888233000 N 0.260265000 -2.395778000 -0.359586000 N 1.493305000 -2.278039000 -0.285066000 C 2.500971000 1.053680000 1.106129000 C 1.721257000 -0.058890000 0.858632000 C 2.164454000 -1.051112000 -0.026501000 C 3.421933000 -0.921960000 -0.619128000 C 4.187703000 0.211505000 -0.408217000 C 3.728331000 1.205363000 0.456947000 H 2.181031000 1.815803000 1.801969000 H 0.781373000 -0.169383000 1.376643000 O 4.437223000 2.330954000 0.727992000 H 5.269548000 2.331115000 0.246166000 H 5.150814000 0.316206000 -0.892207000 H 3.780338000 -1.719551000 -1.254763000 27 p-HPhAPN zd | B3LYP-D3/pcseg-2 C -2.639255000 0.624008000 -0.651699000 C -2.713376000 -0.340794000 0.373870000 C -1.570421000 0.578091000 -1.552399000 H -1.522446000 1.307191000 -2.348154000 C -1.729012000 -1.320111000 0.479548000 C -0.580214000 -0.376987000 -1.424651000 H -1.798755000 -2.078784000 1.245430000 H 0.247992000 -0.399257000 -2.117637000 C -0.645960000 -1.320160000 -0.394441000 C -3.793991000 -0.335406000 1.308958000 N -4.651203000 -0.346697000 2.077201000 C -3.635073000 1.635362000 -0.789418000 N -4.422450000 2.465922000 -0.919246000 N 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