 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        0.266882000     -2.411645000     -0.331325000
N        1.499392000     -2.290097000     -0.256760000
C        2.496707000      1.054086000      1.103098000
C        1.722045000     -0.068841000      0.870638000
C        2.164301000     -1.056006000     -0.015666000
C        3.414154000     -0.914063000     -0.627192000
C        4.170363000      0.225500000     -0.432847000
C        3.712729000      1.217146000      0.435788000
H        2.161418000      1.805441000      1.807423000
H        0.790387000     -0.186741000      1.401787000
O        4.504135000      2.306615000      0.609118000
H        4.105522000      2.919262000      1.234195000
H        5.125155000      0.356639000     -0.920975000
H        3.771319000     -1.710016000     -1.265635000
27
p-HPhAPN ze | B3LYP-D3/pcseg-2 
C       -3.212146000     -0.003532000      0.193780000
C       -2.056815000      0.559265000     -0.381231000
C       -3.162894000     -1.333256000      0.625762000
H       -4.043367000     -1.776175000      1.067721000
C       -0.889812000     -0.189878000     -0.507383000
C       -2.005351000     -2.073293000      0.505182000
H       -0.028323000      0.264186000     -0.968293000
H       -1.982884000     -3.095907000      0.857676000
C       -0.850972000     -1.510784000     -0.058902000
C       -2.058918000      1.907636000     -0.855971000
N       -2.036740000      2.990680000     -1.244902000
C       -4.413507000      0.748011000      0.341923000
N       -5.397489000      1.332324000      0.473530000
N        0.274503000     -2.337344000     -0.185036000
N        1.489337000     -2.018617000     -0.712934000
C        2.647809000      0.832210000      1.260187000
C        1.852506000     -0.187226000      0.904555000
C        2.172775000     -1.009968000     -0.255561000
C        3.410445000     -0.730183000     -0.970570000
C        4.196700000      0.304748000     -0.638760000
C        3.866846000      1.179881000      0.496864000
H        2.447195000      1.436025000      2.134714000
H        0.986904000     -0.438822000      1.498938000
O        4.568099000      2.126591000      0.819206000
H        5.104259000      0.535373000     -1.178772000
H        3.643588000     -1.384358000     -1.799715000
H        0.040559000     -3.284138000     -0.439749000
27
p-HPhAPN zf | B3LYP-D3/pcseg-2
C       -2.826409000      0.844656000     -0.382932000
C       -3.019914000     -0.415068000      0.219580000
C       -1.568544000      1.145074000     -0.911563000
H       -1.415098000      2.102115000     -1.388467000
C       -1.970292000     -1.323215000      0.290032000
C       -0.525936000      0.240154000     -0.844826000
H       -2.130755000     -2.279891000      0.767348000
H        0.426942000      0.499303000     -1.277076000
C       -0.715204000     -1.006867000     -0.238124000
C       -4.285597000     -0.778486000      0.775264000
N       -5.294713000     -1.095887000      1.228892000
C       -3.879764000      1.800908000     -0.462061000
N       -4.715822000      2.589623000     -0.538254000
N        0.274629000     -1.999729000     -0.173440000
N        1.565110000     -1.924536000     -0.589976000
C        2.959145000      0.983245000      1.133529000
C        2.056114000      0.040460000      0.825172000
C        2.349304000     -0.966323000     -0.186556000
C        3.672977000     -0.958766000     -0.792540000
C        4.570428000     -0.001123000     -0.512819000
C        4.272645000      1.062819000      0.457844000
H        2.776631000      1.718817000      1.905146000
H        1.117474000     -0.011306000      1.356304000
O        5.067569000      1.953465000      0.719045000
H        5.545806000      0.027805000     -0.977914000
H        3.880229000     -1.748313000     -1.502142000
H       -0.079914000     -2.927364000     -0.346115000
27
p-HPhAPN zg | B3LYP-D3/pcseg-2
C        3.190260000     -0.034108000     -0.284011000
C        2.124743000      0.489156000      0.480255000
C        3.065036000     -1.321270000     -0.816435000
H        3.880497000     -1.732063000     -1.393687000
C        0.966617000     -0.252228000      0.671699000
C        1.922459000     -2.065944000     -0.605666000
H        0.171064000      0.172202000      1.264526000
H        1.838973000     -3.068045000     -1.000416000
C        0.842347000     -1.540904000      0.124249000
C        2.215577000      1.788273000      1.070297000
N        2.262502000      2.831132000      1.555252000
C        4.378430000      0.717446000     -0.511141000
N        5.349126000      1.305354000     -0.710355000
N       -0.201482000     -2.407271000      0.390880000
N       -1.419593000     -1.982333000      0.579058000
C       -2.559907000      1.070279000     -1.103028000
C       -1.735243000      0.057700000     -0.760997000
C       -2.160345000     -0.920424000      0.193855000
C       -3.481836000     -0.833919000      0.747890000
C       -4.308583000      0.182167000      0.428092000
C       -3.901157000      1.225610000     -0.518150000
H       -2.268962000      1.806219000     -1.839321000
H       -0.769660000     -0.035720000     -1.230583000
O       -4.634736000      2.159737000     -0.822590000
H       -5.300486000      0.263429000      0.848907000
H       -3.799351000     -1.598376000      1.449337000
H       -1.958449000     -2.684709000      1.076665000
27
p-HPhAPN zh | B3LYP-D3/pcseg-2
C       -2.850766000      0.779183000     -0.436876000
C       -2.984758000     -0.429019000      0.277674000
C       -1.652306000      1.028855000     -1.116621000
H       -1.552595000      1.943323000     -1.683275000
C       -1.939636000     -1.344489000      0.302108000
C       -0.606808000      0.131474000     -1.070599000
H       -2.051613000     -2.279898000      0.829497000
H        0.303038000      0.353549000     -1.607703000
C       -0.729367000     -1.074540000     -0.351597000
C       -4.192640000     -0.736099000      0.977942000
N       -5.155251000     -1.002940000      1.549790000
C       -3.904786000      1.735622000     -0.485705000
N       -4.741352000      2.525997000     -0.540522000
N        0.191953000     -2.105993000     -0.373187000
N        1.472222000     -1.883108000     -0.460337000
C        2.871581000      1.207769000      0.930823000
C        1.948342000      0.268139000      0.634233000
C        2.319335000     -0.883114000     -0.130305000
C        3.686784000     -1.048930000     -0.532646000
C        4.614315000     -0.108485000     -0.259632000
C        4.268624000      1.108930000      0.480522000
H        2.620074000      2.071480000      1.530209000
H        0.939908000      0.364552000      1.002298000
O        5.091193000      1.984492000      0.728082000
H        5.643628000     -0.216945000     -0.570026000
H        3.959344000     -1.943522000     -1.082800000
H        1.948200000     -2.717949000     -0.788993000
57
ZnPc | B3LYP-D3/pcseg-2 
H        7.504175000     -1.228946000      0.000000000
N        0.000000000      2.000283000      0.000000000
N       -2.000283000      0.000000000      0.000000000
N        0.000000000     -2.000283000      0.000000000
N        2.000283000      0.000000000      0.000000000
N       -2.383412000      2.383412000      0.000000000
N       -2.383412000     -2.383412000      0.000000000
N        2.383412000     -2.383412000      0.000000000
N        2.383412000      2.383412000      0.000000000
C       -1.120706000      2.784197000      0.000000000
C       -2.784197000     -1.120706000      0.000000000
C        1.120706000     -2.784197000      0.000000000
C        2.784197000      1.120706000      0.000000000
C        1.120706000      2.784197000      0.000000000
C       -2.784197000      1.120706000      0.000000000
C       -1.120706000     -2.784197000      0.000000000
C        2.784197000     -1.120706000      0.000000000
C       -0.703338000      4.180868000      0.000000000
C       -4.180868000     -0.703338000      0.000000000
C        0.703338000     -4.180868000      0.000000000
C        4.180868000      0.703338000      0.000000000
C        0.703338000      4.180868000      0.000000000
C       -4.180868000      0.703338000      0.000000000
C       -0.703338000     -4.180868000      0.000000000
C        4.180868000     -0.703338000      0.000000000
C       -1.419984000      5.371286000      0.000000000
C       -5.371286000     -1.419984000      0.000000000
C        1.419984000     -5.371286000      0.000000000
C        5.371286000      1.419984000      0.000000000
C        1.419984000      5.371286000      0.000000000
C       -5.371286000      1.419984000      0.000000000
C       -1.419984000     -5.371286000      0.000000000
C        5.371286000     -1.419984000      0.000000000
C       -0.701287000      6.559982000      0.000000000
C       -6.559982000     -0.701287000      0.000000000
C        0.701287000     -6.559982000      0.000000000
C        6.559982000      0.701287000      0.000000000
C        0.701287000      6.559982000      0.000000000
C       -6.559982000      0.701287000      0.000000000
C       -0.701287000     -6.559982000      0.000000000
C        6.559982000     -0.701287000      0.000000000
H       -2.500629000      5.361517000      0.000000000
H       -5.361517000     -2.500629000      0.000000000
H        2.500629000     -5.361517000      0.000000000
H        5.361517000      2.500629000      0.000000000
H        2.500629000      5.361517000      0.000000000
H       -5.361517000      2.500629000      0.000000000
H       -2.500629000     -5.361517000      0.000000000
H        5.361517000     -2.500629000      0.000000000
H        1.228946000      7.504175000      0.000000000
H       -1.228946000     -7.504175000      0.000000000
H       -7.504175000      1.228946000      0.000000000
Zn       0.000000000      0.000000000      0.000000000
H       -7.504175000     -1.228946000      0.000000000
H        1.228946000     -7.504175000      0.000000000
H        7.504175000      1.228946000      0.000000000
H       -1.228946000      7.504175000      0.000000000
109
Zn-tHPhDaPc Ia | B3LYP-D3/pcseg-2
H        6.164077000      4.458452000      0.000000000
N       -1.415816000      1.414142000      0.000000000
N       -1.414142000     -1.415816000      0.000000000
N        1.415816000     -1.414142000      0.000000000
N        1.414142000      1.415816000      0.000000000
N       -3.371109000      0.000000000      0.000000000
N        0.000000000     -3.371109000      0.000000000
N        3.371109000      0.000000000      0.000000000
N        0.000000000      3.371109000      0.000000000
C       -2.761610000      1.174708000      0.000000000
C       -1.174708000     -2.761610000      0.000000000
C        2.761610000     -1.174708000      0.000000000
C        1.174708000      2.761610000      0.000000000
C       -1.177287000      2.762413000      0.000000000
C       -2.762413000     -1.177287000      0.000000000
C        1.177287000     -2.762413000      0.000000000
C        2.762413000      1.177287000      0.000000000
C       -3.455439000      2.459702000      0.000000000
C       -2.459702000     -3.455439000      0.000000000
C        3.455439000     -2.459702000      0.000000000
C        2.459702000      3.455439000      0.000000000
C       -2.455912000      3.454809000      0.000000000
C       -3.454809000     -2.455912000      0.000000000
C        2.455912000     -3.454809000      0.000000000
C        3.454809000      2.455912000      0.000000000
C       -4.799202000      2.781632000      0.000000000
C       -2.781632000     -4.799202000      0.000000000
C        4.799202000     -2.781632000      0.000000000
C        2.781632000      4.799202000      0.000000000
C       -2.792903000      4.802832000      0.000000000
C       -4.802832000     -2.792903000      0.000000000
C        2.792903000     -4.802832000      0.000000000
C        4.802832000      2.792903000      0.000000000
C       -5.138663000      4.139810000      0.000000000
C       -4.139810000     -5.138663000      0.000000000
C        5.138663000     -4.139810000      0.000000000
C        4.139810000      5.138663000      0.000000000
C       -4.138879000      5.131400000      0.000000000
C       -5.131400000     -4.138879000      0.000000000
C        4.138879000     -5.131400000      0.000000000
C        5.131400000      4.138879000      0.000000000
H       -5.564283000      2.021177000      0.000000000
H       -2.021177000     -5.564283000      0.000000000
H        5.564283000     -2.021177000      0.000000000
H        2.021177000      5.564283000      0.000000000
H       -2.024607000      5.562495000      0.000000000
H       -5.562495000     -2.024607000      0.000000000
H        2.024607000     -5.562495000      0.000000000
H        5.562495000      2.024607000      0.000000000
H       -4.458452000      6.164077000      0.000000000
H        4.458452000     -6.164077000      0.000000000
H       -6.164077000     -4.458452000      0.000000000
Zn       0.000000000      0.000000000      0.000000000
N       -6.464183000      4.630678000      0.000000000
N       -7.360879000      3.758272000      0.000000000
C      -11.020426000      3.614093000      0.000000000
C       -9.681081000      3.258768000      0.000000000
C       -8.683623000      4.235183000      0.000000000
C       -9.051676000      5.590158000      0.000000000
C      -10.382675000      5.949280000      0.000000000
C      -11.374090000      4.961982000      0.000000000
H      -11.789367000      2.851177000      0.000000000
H       -9.384750000      2.219095000      0.000000000
O      -12.668015000      5.383449000      0.000000000
H      -13.264030000      4.628944000      0.000000000
H      -10.684700000      6.987116000      0.000000000
H       -8.278133000      6.343201000      0.000000000
N       -4.630678000     -6.464183000      0.000000000
N       -3.758272000     -7.360879000      0.000000000
C       -3.614093000    -11.020426000      0.000000000
C       -3.258768000     -9.681081000      0.000000000
C       -4.235183000     -8.683623000      0.000000000
C       -5.590158000     -9.051676000      0.000000000
C       -5.949280000    -10.382675000      0.000000000
C       -4.961982000    -11.374090000      0.000000000
H       -2.851177000    -11.789367000      0.000000000
H       -2.219095000     -9.384750000      0.000000000
O       -5.383449000    -12.668015000      0.000000000
H       -4.628944000    -13.264030000      0.000000000
H       -6.987116000    -10.684700000      0.000000000
H       -6.343201000     -8.278133000      0.000000000
N        6.464183000     -4.630678000      0.000000000
N        7.360879000     -3.758272000      0.000000000
C       11.020426000     -3.614093000      0.000000000
C        9.681081000     -3.258768000      0.000000000
C        8.683623000     -4.235183000      0.000000000
C        9.051676000     -5.590158000      0.000000000
C       10.382675000     -5.949280000      0.000000000
C       11.374090000     -4.961982000      0.000000000
H       11.789367000     -2.851177000      0.000000000
H        9.384750000     -2.219095000      0.000000000
O       12.668015000     -5.383449000      0.000000000
H       13.264030000     -4.628944000      0.000000000
H       10.684700000     -6.987116000      0.000000000
H        8.278133000     -6.343201000      0.000000000
N        4.630678000      6.464183000      0.000000000
N        3.758272000      7.360879000      0.000000000
C        3.614093000     11.020426000      0.000000000
C        3.258768000      9.681081000      0.000000000
C        4.235183000      8.683623000      0.000000000
C        5.590158000      9.051676000      0.000000000
C        5.949280000     10.382675000      0.000000000
C        4.961982000     11.374090000      0.000000000
H        2.851177000     11.789367000      0.000000000
H        2.219095000      9.384750000      0.000000000
O        5.383449000     12.668015000      0.000000000
H        4.628944000     13.264030000      0.000000000
H        6.987116000     10.684700000      0.000000000
H        6.343201000      8.278133000      0.000000000
109
Zn-tHPhDaPc IIa | B3LYP-D3/pcseg-2 
H        0.000000000      6.163143000      4.460678000
N        0.000000000      1.414832000     -1.415137000
N        0.000000000     -1.414832000     -1.415137000
N        0.000000000     -1.414832000      1.415137000
N        0.000000000      1.414832000      1.415137000
N        0.000000000      0.000000000     -3.369524000
N        0.000000000     -3.372678000      0.000000000
N        0.000000000      0.000000000      3.369524000
N        0.000000000      3.372678000      0.000000000
C        0.000000000      1.175501000     -2.759843000
C        0.000000000     -2.764173000     -1.176480000
C        0.000000000     -1.175501000      2.759843000
C        0.000000000      2.764173000      1.176480000
C        0.000000000      2.764173000     -1.176480000
C        0.000000000     -1.175501000     -2.759843000
C        0.000000000     -2.764173000      1.176480000
C        0.000000000      1.175501000      2.759843000
C        0.000000000      2.459875000     -3.454611000
C        0.000000000     -3.455677000     -2.455734000
C        0.000000000     -2.459875000      3.454611000
C        0.000000000      3.455677000      2.455734000
C        0.000000000      3.455677000     -2.455734000
C        0.000000000     -2.459875000     -3.454611000
C        0.000000000     -3.455677000      2.455734000
C        0.000000000      2.459875000      3.454611000
C        0.000000000      2.780280000     -4.798779000
C        0.000000000     -4.803350000     -2.794063000
C        0.000000000     -2.780280000      4.798779000
C        0.000000000      4.803350000      2.794063000
C        0.000000000      4.803350000     -2.794063000
C        0.000000000     -2.780280000     -4.798779000
C        0.000000000     -4.803350000      2.794063000
C        0.000000000      2.780280000      4.798779000
C        0.000000000      4.138262000     -5.139167000
C        0.000000000     -5.130737000     -4.140262000
C        0.000000000     -4.138262000      5.139167000
C        0.000000000      5.130737000      4.140262000
C        0.000000000      5.130737000     -4.140262000
C        0.000000000     -4.138262000     -5.139167000
C        0.000000000     -5.130737000      4.140262000
C        0.000000000      4.138262000      5.139167000
H        0.000000000      2.018680000     -5.562798000
H        0.000000000     -5.564102000     -2.026884000
H        0.000000000     -2.018680000      5.562798000
H        0.000000000      5.564102000      2.026884000
H        0.000000000      5.564102000     -2.026884000
H        0.000000000     -2.018680000     -5.562798000
H        0.000000000     -5.564102000      2.026884000
H        0.000000000      2.018680000      5.562798000
H        0.000000000      6.163143000     -4.460678000
H        0.000000000     -6.163143000      4.460678000
H        0.000000000     -6.163143000     -4.460678000
Zn       0.000000000      0.000000000      0.000000000
N        0.000000000      4.628777000     -6.464655000
N        0.000000000      3.756884000     -7.361699000
C        0.000000000      3.619143000    -11.021779000
C        0.000000000      3.261218000     -9.682987000
C        0.000000000      4.235865000     -8.683991000
C        0.000000000      5.591404000     -9.049751000
C        0.000000000      5.953013000    -10.380101000
C        0.000000000      4.967607000    -11.373192000
H        0.000000000      2.857908000    -11.792450000
H        0.000000000      2.221215000     -9.387754000
O        0.000000000      5.391501000    -12.666539000
H        0.000000000      4.638192000    -13.263941000
H        0.000000000      6.991410000    -10.680160000
H        0.000000000      6.343055000     -8.274867000
N        0.000000000     -4.628777000     -6.464655000
N        0.000000000     -3.756884000     -7.361699000
C        0.000000000     -3.619143000    -11.021779000
C        0.000000000     -3.261218000     -9.682987000
C        0.000000000     -4.235865000     -8.683991000
C        0.000000000     -5.591404000     -9.049751000
C        0.000000000     -5.953013000    -10.380101000
C        0.000000000     -4.967607000    -11.373192000
H        0.000000000     -2.857908000    -11.792450000
H        0.000000000     -2.221215000     -9.387754000
O        0.000000000     -5.391501000    -12.666539000
H        0.000000000     -4.638192000    -13.263941000
H        0.000000000     -6.991410000    -10.680160000
H        0.000000000     -6.343055000     -8.274867000
N        0.000000000     -4.628777000      6.464655000
N        0.000000000     -3.756884000      7.361699000
C        0.000000000     -3.619143000     11.021779000
C        0.000000000     -3.261218000      9.682987000
C        0.000000000     -4.235865000      8.683991000
C        0.000000000     -5.591404000      9.049751000
C        0.000000000     -5.953013000     10.380101000
C        0.000000000     -4.967607000     11.373192000
H        0.000000000     -2.857908000     11.792450000
H        0.000000000     -2.221215000      9.387754000
O        0.000000000     -5.391501000     12.666539000
H        0.000000000     -4.638192000     13.263941000
H        0.000000000     -6.991410000     10.680160000
H        0.000000000     -6.343055000      8.274867000
N        0.000000000      4.628777000      6.464655000
N        0.000000000      3.756884000      7.361699000
C        0.000000000      3.619143000     11.021779000
C        0.000000000      3.261218000      9.682987000
C        0.000000000      4.235865000      8.683991000
C        0.000000000      5.591404000      9.049751000
C        0.000000000      5.953013000     10.380101000
C        0.000000000      4.967607000     11.373192000
H        0.000000000      2.857908000     11.792450000
H        0.000000000      2.221215000      9.387754000
O        0.000000000      5.391501000     12.666539000
H        0.000000000      4.638192000     13.263941000
H        0.000000000      6.991410000     10.680160000
H        0.000000000      6.343055000      8.274867000
109
Zn-tHPhDaPc IIIa | B3LYP-D3/pcseg-2
H       -7.510323000      2.051738000      0.000000000
N        0.003425000      2.837716000      0.000000000
N        2.001067000      0.832435000      0.000000000
N       -0.003565000     -1.164420000      0.000000000
N       -2.001090000      0.839083000      0.000000000
N        2.386595000      3.216767000      0.000000000
N        2.380883000     -1.550554000      0.000000000
N       -2.386438000     -1.542827000      0.000000000
N       -2.381016000      3.224791000      0.000000000
C        1.125132000      3.618049000      0.000000000
C        2.782051000     -0.289192000      0.000000000
C       -1.125074000     -1.944843000      0.000000000
C       -2.784662000      1.963464000      0.000000000
C       -1.117937000      3.624553000      0.000000000
C        2.787160000      1.953714000      0.000000000
C        1.117758000     -1.950885000      0.000000000
C       -2.784463000     -0.279553000      0.000000000
C        0.709757000      5.017983000      0.000000000
C        4.181788000      0.127022000      0.000000000
C       -0.709511000     -3.344777000      0.000000000
C       -4.178868000      1.549956000      0.000000000
C       -0.700605000      5.017632000      0.000000000
C        4.180438000      1.537412000      0.000000000
C        0.700989000     -3.343885000      0.000000000
C       -4.183197000      0.139498000      0.000000000
C        1.434960000      6.194206000      0.000000000
C        5.358679000     -0.597039000      0.000000000
C       -1.434175000     -4.521286000      0.000000000
C       -5.369994000      2.265442000      0.000000000
C       -1.412596000      6.210924000      0.000000000
C        5.372789000      2.250811000      0.000000000
C        1.414146000     -4.536351000      0.000000000
C       -5.361344000     -0.582632000      0.000000000
C        0.717437000      7.396201000      0.000000000
C        6.560004000      0.121779000      0.000000000
C       -0.715331000     -5.722740000      0.000000000
C       -6.554495000      1.546832000      0.000000000
C       -0.690688000      7.393452000      0.000000000
C        6.555988000      1.529887000      0.000000000
C        0.692801000     -5.719235000      0.000000000
C       -6.561170000      0.138703000      0.000000000
H        2.513674000      6.194951000      0.000000000
H        5.360604000     -1.675752000      0.000000000
H       -2.512946000     -4.522380000      0.000000000
H       -5.363802000      3.345844000      0.000000000
H       -2.493017000      6.207856000      0.000000000
H        5.368037000      3.331246000      0.000000000
H        2.494579000     -4.531888000      0.000000000
H       -5.364665000     -1.661398000      0.000000000
H       -1.192946000      8.350680000      0.000000000
H        1.195460000     -6.676248000      0.000000000
H        7.512806000      2.032928000      0.000000000
Zn       0.000000000      0.836755000      0.000000000
N        1.310447000      8.679307000      0.000000000
N        2.561431000      8.693623000      0.000000000
C        5.256775000     11.173083000      0.000000000
C        4.558233000      9.976375000      0.000000000
C        3.162455000      9.964743000      0.000000000
C        2.467380000     11.184723000      0.000000000
C        3.157326000     12.378222000      0.000000000
C        4.556507000     12.377894000      0.000000000
H        6.339968000     11.174871000      0.000000000
H        5.081669000      9.030461000      0.000000000
O        5.176191000     13.589390000      0.000000000
H        6.130902000     13.475189000      0.000000000
H        2.639187000     13.326822000      0.000000000
H        1.387894000     11.172737000      0.000000000
N        7.843647000     -0.470044000      0.000000000
N        7.859232000     -1.721010000      0.000000000
C       10.341578000     -4.413780000      0.000000000
C        9.144129000     -3.716482000      0.000000000
C        9.131014000     -2.320726000      0.000000000
C       10.350266000     -1.624413000      0.000000000
C       11.544502000     -2.313113000      0.000000000
C       11.545657000     -3.712280000      0.000000000
H       10.344482000     -5.496972000      0.000000000
H        8.198766000     -4.240910000      0.000000000
O       12.757834000     -4.330705000      0.000000000
H       12.644612000     -5.285531000      0.000000000
H       12.492570000     -1.793992000      0.000000000
H       10.337114000     -0.544940000      0.000000000
N       -1.306708000     -7.006383000      0.000000000
N       -2.557557000     -7.023320000      0.000000000
C       -5.244754000     -9.512193000      0.000000000
C       -4.550347000     -8.312892000      0.000000000
C       -3.154765000     -8.296627000      0.000000000
C       -2.455792000     -9.514266000      0.000000000
C       -3.141617000    -10.710213000      0.000000000
C       -4.540614000    -10.714690000      0.000000000
H       -6.327981000     -9.518078000      0.000000000
H       -5.076323000     -7.368369000      0.000000000
O       -5.156275000    -11.928570000      0.000000000
H       -6.111291000    -11.817626000      0.000000000
H       -2.620190000    -11.657012000      0.000000000
H       -1.376360000     -9.498527000      0.000000000
N       -7.846165000     -0.449785000      0.000000000
N       -7.865920000     -1.700578000      0.000000000
C      -10.361029000     -4.381988000      0.000000000
C       -9.160110000     -3.690383000      0.000000000
C       -9.140609000     -2.294848000      0.000000000
C      -10.356613000     -1.593014000      0.000000000
C      -11.554149000     -2.276044000      0.000000000
C      -11.561880000     -3.675028000      0.000000000
H      -10.369466000     -5.465201000      0.000000000
H       -8.216809000     -4.218552000      0.000000000
O      -12.777174000     -4.287870000      0.000000000
H      -12.668450000     -5.243137000      0.000000000
H      -12.499710000     -1.752384000      0.000000000
H      -10.338397000     -0.513622000      0.000000000
109
Zn-tHPhDaPc IVa | B3LYP-D3/pcseg-2 
H        0.000000000      4.460038000      7.346700000
N        0.000000000      1.414192000     -0.232742000
N        0.000000000     -1.414192000     -0.232742000
N        0.000000000     -1.415461000      2.597544000
N        0.000000000      1.415461000      2.597544000
N        0.000000000      0.000000000     -2.187661000
N        0.000000000     -3.370854000      1.183505000
N        0.000000000      0.000000000      4.555035000
N        0.000000000      3.370854000      1.183505000
C        0.000000000      1.175371000     -1.577829000
C        0.000000000     -2.762977000      0.006440000
C        0.000000000     -1.176603000      3.946580000
C        0.000000000      2.760657000      2.358443000
C        0.000000000      2.762977000      0.006440000
C        0.000000000     -1.175371000     -1.577829000
C        0.000000000     -2.760657000      2.358443000
C        0.000000000      1.176603000      3.946580000
C        0.000000000      2.460195000     -2.271820000
C        0.000000000     -3.455333000     -1.272208000
C        0.000000000     -2.455740000      4.638539000
C        0.000000000      3.454847000      3.643095000
C        0.000000000      3.455333000     -1.272208000
C        0.000000000     -2.460195000     -2.271820000
C        0.000000000     -3.454847000      3.643095000
C        0.000000000      2.455740000      4.638539000
C        0.000000000      2.781884000     -3.615660000
C        0.000000000     -4.803340000     -1.608928000
C        0.000000000     -2.793877000      5.986304000
C        0.000000000      4.798872000      3.964182000
C        0.000000000      4.803340000     -1.608928000
C        0.000000000     -2.781884000     -3.615660000
C        0.000000000     -4.798872000      3.964182000
C        0.000000000      2.793877000      5.986304000
C        0.000000000      4.140288000     -3.954681000
C        0.000000000     -5.131877000     -2.954895000
C        0.000000000     -4.139995000      6.314173000
C        0.000000000      5.139225000      5.322034000
C        0.000000000      5.131877000     -2.954895000
C        0.000000000     -4.140288000     -3.954681000
C        0.000000000     -5.139225000      5.322034000
C        0.000000000      4.139995000      6.314173000
H        0.000000000      2.021098000     -4.380491000
H        0.000000000     -5.562927000     -0.840565000
H        0.000000000     -2.026505000      6.746868000
H        0.000000000      5.563408000      3.203181000
H        0.000000000      5.562927000     -0.840565000
H        0.000000000     -2.021098000     -4.380491000
H        0.000000000     -5.563408000      3.203181000
H        0.000000000      2.026505000      6.746868000
H        0.000000000      6.164543000     -3.274483000
H        0.000000000     -4.460038000      7.346700000
H        0.000000000     -6.164543000     -3.274483000
Zn       0.000000000      0.000000000      1.183181000
N        0.000000000      4.631990000     -5.279712000
N        0.000000000      3.761014000     -6.177640000
C        0.000000000      3.627155000     -9.837941000
C        0.000000000      3.267830000     -8.499505000
C        0.000000000      4.241403000     -7.499480000
C        0.000000000      5.597291000     -7.863854000
C        0.000000000      5.960301000     -9.193848000
C        0.000000000      4.975961000    -10.187967000
H        0.000000000      2.866706000    -10.609391000
H        0.000000000      2.227516000     -8.205366000
O        0.000000000      5.401215000    -11.480926000
H        0.000000000      4.648492000    -12.079063000
H        0.000000000      6.999013000     -9.492832000
H        0.000000000      6.348103000     -7.088155000
N        0.000000000     -4.631990000     -5.279712000
N        0.000000000     -3.761014000     -6.177640000
C        0.000000000     -3.627155000     -9.837941000
C        0.000000000     -3.267830000     -8.499505000
C        0.000000000     -4.241403000     -7.499480000
C        0.000000000     -5.597291000     -7.863854000
C        0.000000000     -5.960301000     -9.193848000
C        0.000000000     -4.975961000    -10.187967000
H        0.000000000     -2.866706000    -10.609391000
H        0.000000000     -2.227516000     -8.205366000
O        0.000000000     -5.401215000    -11.480926000
H        0.000000000     -4.648492000    -12.079063000
H        0.000000000     -6.999013000     -9.492832000
H        0.000000000     -6.348103000     -7.088155000
N        0.000000000     -6.465033000      5.812199000
N        0.000000000     -7.361221000      4.939287000
C        0.000000000    -11.020667000      4.793203000
C        0.000000000     -9.681153000      4.438551000
C        0.000000000     -8.684203000      5.415487000
C        0.000000000     -9.052913000      6.770302000
C        0.000000000    -10.384075000      7.128748000
C        0.000000000    -11.374992000      6.140935000
H        0.000000000    -11.789247000      4.029923000
H        0.000000000     -9.384291000      3.399029000
O        0.000000000    -12.669092000      6.561736000
H        0.000000000    -13.264760000      5.806959000
H        0.000000000    -10.686597000      8.166434000
H        0.000000000     -8.279782000      7.523765000
N        0.000000000      6.465033000      5.812199000
N        0.000000000      7.361221000      4.939287000
C        0.000000000     11.020667000      4.793203000
C        0.000000000      9.681153000      4.438551000
C        0.000000000      8.684203000      5.415487000
C        0.000000000      9.052913000      6.770302000
C        0.000000000     10.384075000      7.128748000
C        0.000000000     11.374992000      6.140935000
H        0.000000000     11.789247000      4.029923000
H        0.000000000      9.384291000      3.399029000
O        0.000000000     12.669092000      6.561736000
H        0.000000000     13.264760000      5.806959000
H        0.000000000     10.686597000      8.166434000
H        0.000000000      8.279782000      7.523765000
109
Zn-tHPhDaPc Ic | B3LYP-D3/pcseg-2 
H       -7.510358000     -1.230123000      0.000000000
N        0.000000000      1.999480000      0.000000000
N        1.999480000      0.000000000      0.000000000
N        0.000000000     -1.999480000      0.000000000
N       -1.999480000      0.000000000      0.000000000
N        2.382665000      2.384838000      0.000000000
N        2.384838000     -2.382665000      0.000000000
N       -2.382665000     -2.384838000      0.000000000
N       -2.384838000      2.382665000      0.000000000
C        1.120114000      2.783315000      0.000000000
C        2.783315000     -1.120114000      0.000000000
C       -1.120114000     -2.783315000      0.000000000
C       -2.783315000      1.120114000      0.000000000
C       -1.121580000      2.784746000      0.000000000
C        2.784746000      1.121580000      0.000000000
C        1.121580000     -2.784746000      0.000000000
C       -2.784746000     -1.121580000      0.000000000
C        0.699945000      4.180153000      0.000000000
C        4.180153000     -0.699945000      0.000000000
C       -0.699945000     -4.180153000      0.000000000
C       -4.180153000      0.699945000      0.000000000
C       -0.706147000      4.178145000      0.000000000
C        4.178145000      0.706147000      0.000000000
C        0.706147000     -4.178145000      0.000000000
C       -4.178145000     -0.706147000      0.000000000
C        1.413605000      5.367717000      0.000000000
C        5.367717000     -1.413605000      0.000000000
C       -1.413605000     -5.367717000      0.000000000
C       -5.367717000      1.413605000      0.000000000
C       -1.422675000      5.373721000      0.000000000
C        5.373721000      1.422675000      0.000000000
C        1.422675000     -5.373721000      0.000000000
C       -5.373721000     -1.422675000      0.000000000
C        0.697126000      6.565157000      0.000000000
C        6.565157000     -0.697126000      0.000000000
C       -0.697126000     -6.565157000      0.000000000
C       -6.565157000      0.697126000      0.000000000
C       -0.716242000      6.561317000      0.000000000
C        6.561317000      0.716242000      0.000000000
C        0.716242000     -6.561317000      0.000000000
C       -6.561317000     -0.716242000      0.000000000
H        2.493652000      5.383385000      0.000000000
H        5.383385000     -2.493652000      0.000000000
H       -2.493652000     -5.383385000      0.000000000
H       -5.383385000      2.493652000      0.000000000
H       -2.503458000      5.362250000      0.000000000
H        5.362250000      2.503458000      0.000000000
H        2.503458000     -5.362250000      0.000000000
H       -5.362250000     -2.503458000      0.000000000
H       -1.230123000      7.510358000      0.000000000
H        1.230123000     -7.510358000      0.000000000
H        7.510358000      1.230123000      0.000000000
Zn       0.000000000      0.000000000      0.000000000
N        1.487010000      7.735828000      0.000000000
N        0.854441000      8.815610000      0.000000000
C        1.597965000     12.402502000      0.000000000
C        0.929649000     11.188593000      0.000000000
C        1.636143000      9.984840000      0.000000000
C        3.039882000     10.014843000      0.000000000
C        3.709871000     11.219753000      0.000000000
C        2.991370000     12.420236000      0.000000000
H        1.043306000     13.332930000      0.000000000
H       -0.150847000     11.152599000      0.000000000
O        3.712794000     13.574243000      0.000000000
H        3.124415000     14.334698000      0.000000000
H        4.789933000     11.261976000      0.000000000
H        3.583800000      9.082322000      0.000000000
N        7.735828000     -1.487010000      0.000000000
N        8.815610000     -0.854441000      0.000000000
C       12.402502000     -1.597965000      0.000000000
C       11.188593000     -0.929649000      0.000000000
C        9.984840000     -1.636143000      0.000000000
C       10.014843000     -3.039882000      0.000000000
C       11.219753000     -3.709871000      0.000000000
C       12.420236000     -2.991370000      0.000000000
H       13.332930000     -1.043306000      0.000000000
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109
Zn-tHPhDaPc IIc | B3LYP-D3/pcseg-2 
H        0.000000000      6.177217000      4.446594000
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109
Zn-tHPhDaPc IIIc | B3LYP-D3/pcseg-2 
H       -5.535206000      5.370425000      0.000000000
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N       -0.544038000      3.719106000      0.000000000
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C       -1.539089000      2.844845000      0.000000000
C        0.744917000      3.410815000      0.000000000
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C        3.025543000      3.664455000      0.000000000
C        3.486939000     -2.311417000      0.000000000
C       -2.489016000     -2.772471000      0.000000000
C       -2.947642000      3.206235000      0.000000000
C        1.820568000      4.389142000      0.000000000
C        4.211176000     -1.106194000      0.000000000
C       -1.284056000     -3.497132000      0.000000000
C       -3.673483000      2.001975000      0.000000000
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C       -9.801179000      5.411150000      0.000000000
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109
Zn-tHPhDaPc IVc | B3LYP-D3/pcseg-2 
H        0.000000000     -4.445075000      6.914703000
N        0.000000000     -1.413384000     -0.677539000
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N        0.000000000     -3.371119000      0.736925000
C        0.000000000     -1.175490000     -2.022873000
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C        0.000000000      1.176603000      3.499472000
C        0.000000000     -2.759725000      1.912098000
C        0.000000000     -2.762625000     -0.440008000
C        0.000000000      1.175490000     -2.022873000
C        0.000000000      2.759725000      1.912098000
C        0.000000000     -1.176603000      3.499472000
C        0.000000000     -2.459653000     -2.714603000
C        0.000000000      3.453273000     -1.719728000
C        0.000000000      2.456324000      4.189875000
C        0.000000000     -3.451209000      3.196223000
C        0.000000000     -3.453273000     -1.719728000
C        0.000000000      2.459653000     -2.714603000
C        0.000000000      3.451209000      3.196223000
C        0.000000000     -2.456324000      4.189875000
C        0.000000000     -2.793049000     -4.059304000
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C        0.000000000     -4.796007000      3.530026000
C        0.000000000     -4.804896000     -2.059782000
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C        0.000000000     -2.796769000      5.541607000
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109
Zn-tHPhDaPc Ie | B3LYP-D3/pcseg-2 
H       -7.503012000     -1.221613000      0.000000000
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109
Zn-tHPhDaPc IIe | B3LYP-D3/pcseg-2 
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109
Zn-tHPhDaPc IIIe | B3LYP-D3/pcseg-2 
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109
Zn-tHPhDaPc IVe | B3LYP-D3/pcseg-2 
H        0.000000000      4.442916000      7.388917000
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C        0.000000000      2.458950000     -2.233365000
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C        0.000000000     -2.455745000      4.672117000
C        0.000000000      3.453786000      3.680070000
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C        0.000000000      2.455745000      4.672117000
C        0.000000000      2.772158000     -3.581458000
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109
Zn-tHPhDaPc If | B3LYP-D3/pcseg-2
H       -7.517126000     -1.207093000      0.000000000
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109
Zn-tHPhDaPc IIf | B3LYP-D3/pcseg-2
H        0.000000000      6.176207000      4.449518000
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C        0.000000000      3.452706000      2.454813000
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109
Zn-tHPhDaPc IIIf | B3LYP-D3/pcseg-2
H        7.510154000      1.720129000      0.000000000
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H      -11.453600000     -4.199372000      0.000000000
H       -9.258951000     -3.142180000      0.000000000
N        1.441426000     -7.269390000      0.000000000
N        0.855011000     -8.445958000      0.000000000
C        1.362866000    -11.992073000      0.000000000
C        0.777964000    -10.779838000      0.000000000
C        1.551360000     -9.557753000      0.000000000
C        2.996407000     -9.671360000      0.000000000
C        3.593520000    -10.876951000      0.000000000
C        2.821423000    -12.134796000      0.000000000
H        0.785923000    -12.906189000      0.000000000
H       -0.298336000    -10.669424000      0.000000000
O        3.382187000    -13.224972000      0.000000000
H        2.450694000     -7.189454000      0.000000000
H        4.670121000    -10.980305000      0.000000000
H        3.616807000     -8.783436000      0.000000000
N        7.758162000     -0.925871000      0.000000000
N        8.932003000     -0.333822000      0.000000000
C       12.480382000     -0.824448000      0.000000000
C       11.265378000     -0.245392000      0.000000000
C       10.047014000     -1.024770000      0.000000000
C       10.167570000     -2.469319000      0.000000000
C       11.376006000     -3.060554000      0.000000000
C       12.630113000     -2.282308000      0.000000000
H       13.391704000     -0.243105000      0.000000000
H       11.149671000      0.830344000      0.000000000
O       13.722937000     -2.837857000      0.000000000
H        7.683012000     -1.935502000      0.000000000
H       11.484635000     -4.136637000      0.000000000
H        9.282635000     -3.093970000      0.000000000
109
Zn-tHPhDaPc IVf | B3LYP-D3/pcseg-2
H        0.000000000      4.452812000      6.857402000
N        0.000000000      1.415104000     -0.731078000
N        0.000000000     -1.415104000     -0.731078000
N        0.000000000     -1.412733000      2.097607000
N        0.000000000      1.412733000      2.097607000
N        0.000000000      0.000000000     -2.688591000
N        0.000000000     -3.371662000      0.686247000
N        0.000000000      0.000000000      4.056454000
N        0.000000000      3.371662000      0.686247000
C        0.000000000      1.175594000     -2.077726000
C        0.000000000     -2.763019000     -0.494803000
C        0.000000000     -1.176469000      3.446356000
C        0.000000000      2.759075000      1.857176000
C        0.000000000      2.763019000     -0.494803000
C        0.000000000     -1.175594000     -2.077726000
C        0.000000000     -2.759075000      1.857176000
C        0.000000000      1.176469000      3.446356000
C        0.000000000      2.459719000     -2.768097000
C        0.000000000     -3.452666000     -1.771035000
C        0.000000000     -2.455482000      4.136119000
C        0.000000000      3.450848000      3.143512000
C        0.000000000      3.452666000     -1.771035000
C        0.000000000     -2.459719000     -2.768097000
C        0.000000000     -3.450848000      3.143512000
C        0.000000000      2.455482000      4.136119000
C        0.000000000      2.788487000     -4.112400000
C        0.000000000     -4.800162000     -2.119802000
C        0.000000000     -2.804287000      5.482802000
C        0.000000000      4.794792000      3.468300000
C        0.000000000      4.800162000     -2.119802000
C        0.000000000     -2.788487000     -4.112400000
C        0.000000000     -4.794792000      3.468300000
C        0.000000000      2.804287000      5.482802000
C        0.000000000      4.142785000     -4.452999000
C        0.000000000     -5.143062000     -3.459283000
C        0.000000000     -4.145113000      5.823908000
C        0.000000000      5.137327000      4.823095000
C        0.000000000      5.143062000     -3.459283000
C        0.000000000     -4.142785000     -4.452999000
C        0.000000000     -5.137327000      4.823095000
C        0.000000000      4.145113000      5.823908000
H        0.000000000      2.013086000     -4.867540000
H        0.000000000     -5.563481000     -1.354955000
H        0.000000000     -2.040031000      6.246708000
H        0.000000000      5.547957000      2.691001000
H        0.000000000      5.563481000     -1.354955000
H        0.000000000     -2.013086000     -4.867540000
H        0.000000000     -5.547957000      2.691001000
H        0.000000000      2.040031000      6.246708000
H        0.000000000      6.176787000     -3.766161000
H        0.000000000     -4.452812000      6.857402000
H        0.000000000     -6.176787000     -3.766161000
Zn       0.000000000      0.000000000      0.683065000
N        0.000000000      4.475987000     -5.808156000
N        0.000000000      5.723479000     -6.222956000
C        0.000000000      7.876829000     -9.085840000
C        0.000000000      7.431111000     -7.815828000
C        0.000000000      6.019536000     -7.500965000
C        0.000000000      5.079944000     -8.604718000
C        0.000000000      5.512337000     -9.878684000
C        0.000000000      6.948316000    -10.219702000
H        0.000000000      8.931567000     -9.322479000
H        0.000000000      8.112664000     -6.975534000
O        0.000000000      7.324655000    -11.386439000
H        0.000000000      3.707180000     -6.466904000
H        0.000000000      4.825564000    -10.714201000
H        0.000000000      4.013073000     -8.417407000
N        0.000000000     -4.475987000     -5.808156000
N        0.000000000     -5.723479000     -6.222956000
C        0.000000000     -7.876829000     -9.085840000
C        0.000000000     -7.431111000     -7.815828000
C        0.000000000     -6.019536000     -7.500965000
C        0.000000000     -5.079944000     -8.604718000
C        0.000000000     -5.512337000     -9.878684000
C        0.000000000     -6.948316000    -10.219702000
H        0.000000000     -8.931567000     -9.322479000
H        0.000000000     -8.112664000     -6.975534000
O        0.000000000     -7.324655000    -11.386439000
H        0.000000000     -3.707180000     -6.466904000
H        0.000000000     -4.825564000    -10.714201000
H        0.000000000     -4.013073000     -8.417407000
N        0.000000000     -6.492882000      5.152905000
N        0.000000000     -6.910342000      6.399750000
C        0.000000000     -9.777415000      8.546897000
C        0.000000000     -8.506529000      8.103899000
C        0.000000000     -8.188841000      6.692824000
C        0.000000000     -9.290651000      5.750713000
C        0.000000000    -10.565398000      6.180592000
C        0.000000000    -10.909304000      7.615871000
H        0.000000000    -10.016335000      9.601123000
H        0.000000000     -7.667569000      8.787084000
O        0.000000000    -12.076774000      7.989983000
H        0.000000000     -7.149759000      4.382436000
H        0.000000000    -11.399399000      5.491994000
H        0.000000000     -9.101233000      4.684260000
N        0.000000000      6.492882000      5.152905000
N        0.000000000      6.910342000      6.399750000
C        0.000000000      9.777415000      8.546897000
C        0.000000000      8.506529000      8.103899000
C        0.000000000      8.188841000      6.692824000
C        0.000000000      9.290651000      5.750713000
C        0.000000000     10.565398000      6.180592000
C        0.000000000     10.909304000      7.615871000
H        0.000000000     10.016335000      9.601123000
H        0.000000000      7.667569000      8.787084000
O        0.000000000     12.076774000      7.989983000
H        0.000000000      7.149759000      4.382436000
H        0.000000000     11.399399000      5.491994000
H        0.000000000      9.101233000      4.684260000
14
Phthalonitrile | B3LYP-D3/pcseg-2
C        0.704590000      0.000000000      0.038838000
C       -0.704590000      0.000000000      0.038838000
C        1.393569000      0.000000000     -1.175747000
H        2.473723000      0.000000000     -1.167459000
C       -1.393569000      0.000000000     -1.175747000
C        0.695484000      0.000000000     -2.374249000
H       -2.473723000      0.000000000     -1.167459000
H        1.238411000      0.000000000     -3.308805000
C       -0.695484000      0.000000000     -2.374249000
C       -1.440012000      0.000000000      1.263487000
N       -2.056165000      0.000000000      2.235988000
C        1.440012000      0.000000000      1.263487000
N        2.056165000      0.000000000      2.235988000
H       -1.238411000      0.000000000     -3.308805000
13
Phenol | B3LYP-D3/pcseg-2
C       -1.201240000      0.230934000      0.000000000
C        0.000000000      0.936306000      0.000000000
C       -1.185137000     -1.159572000      0.000000000
C        1.212440000      0.250956000      0.000000000
C        0.020191000     -1.851129000      0.000000000
C        1.215422000     -1.136793000      0.000000000
O        0.051398000      2.302912000      0.000000000
H        2.133096000      0.817157000      0.000000000
H       -2.121933000     -1.700529000      0.000000000
H        2.160097000     -1.663941000      0.000000000
H       -0.838885000      2.664658000      0.000000000
H       -2.143053000      0.767120000      0.000000000
H        0.029434000     -2.931969000      0.000000000
12
Benzene | B3LYP-D3/pcseg-2
C        0.000000000      1.391269000      0.000000000
C        1.204874000      0.695634000      0.000000000
C       -1.204874000      0.695634000      0.000000000
C        1.204874000     -0.695634000      0.000000000
C       -1.204874000     -0.695634000      0.000000000
C        0.000000000     -1.391269000      0.000000000
H        2.141817000     -1.236579000      0.000000000
H       -2.141817000      1.236579000      0.000000000
H        0.000000000     -2.473158000      0.000000000
H        0.000000000      2.473158000      0.000000000
H       -2.141817000     -1.236579000      0.000000000
H        2.141817000      1.236579000      0.000000000
