23
eq-C HF/6-31G*
C       -0.358000     -0.000800      0.337000
C        1.913100     -1.104000      0.519800
C        1.754400      1.353800     -0.047200
C        2.553200      0.062100     -0.237900
C        0.285400      1.168600     -0.437100
C        0.444700     -1.290900      0.128900
H        1.984000     -0.919000      1.590800
H        1.813500      1.665000      0.994500
H        2.596300     -0.179400     -1.298400
H        0.212400      0.960200     -1.501600
H        0.371400     -1.583300     -0.913000
H       -0.348800      0.255100      1.395900
H        2.463000     -2.021000      0.327800
H        2.190300      2.156000     -0.636200
H        3.578600      0.206000      0.091000
H       -0.262800      2.090200     -0.258300
H        0.003500     -2.097100      0.708300
C       -1.807800     -0.156500     -0.101800
C       -2.852900      0.602500      0.687700
H       -2.955100      0.153200      1.672300
H       -3.804800      0.559600      0.176800
H       -2.559200      1.636800      0.836300
O       -2.109400     -0.836500     -1.035400

23
eq-H HF/6-31G*
C        0.341300     -0.090300     -0.427100
C       -1.829400     -1.281400      0.111500
C       -1.844700      1.179100     -0.474200
C       -2.518300      0.067400      0.334900
C       -0.345100      1.260900     -0.173200
C       -0.327800     -1.203800      0.403000
H       -1.976300     -1.595400     -0.920000
H       -1.988100      0.990800     -1.536500
H       -2.479900      0.320200      1.393400
H       -0.209400      1.558300      0.864200
H       -0.179400     -1.013300      1.464600
H        0.229400     -0.346400     -1.476300
H       -2.285500     -2.043800      0.736700
H       -2.314900      2.135000     -0.261700
H       -3.569700     -0.002200      0.070600
H        0.113600      2.034200     -0.784400
H        0.146000     -2.155400      0.182800
C        1.844900     -0.082300     -0.184700
C        2.391300      0.611800      1.047200
H        2.350700      1.688600      0.910600
H        3.421700      0.317300      1.190300
H        1.814800      0.376000      1.935000
O        2.581700     -0.629100     -0.949200

23
ax HF/6-31G*
C       -0.384000     -0.036000      0.892100
C        1.163700      1.353000     -0.586600
C        1.607100     -1.118700     -0.297100
C        2.234700      0.262000     -0.507600
C        0.679200     -1.143200      0.922800
C        0.272400      1.340800      0.659100
H        0.557500      1.199500     -1.478300
H        1.045000     -1.401900     -1.180200
H        2.909500      0.486200      0.317600
H        1.274000     -1.006800      1.824300
H        0.881900      1.570600      1.529600
H        1.627100      2.330000     -0.693300
H        2.387400     -1.864200     -0.169800
H        2.837600      0.264700     -1.411300
H        0.198900     -2.110900      1.002800
H       -0.477100      2.123600      0.599900
C       -1.507000     -0.326100     -0.100800
C       -2.625400      0.694100     -0.213700
H       -2.862600      1.148200      0.742100
H       -3.502700      0.210200     -0.620700
H       -2.328000      1.489100     -0.891300
O       -1.539300     -1.324000     -0.755500
H       -0.878400     -0.002300      1.863600

23
eq-C B3LYP/6-31G*
C       -0.361100      0.000500      0.352000
C        1.927000     -1.103400      0.521400
C        1.760400      1.359600     -0.057600
C        2.560500      0.063200     -0.251100
C        0.282900      1.172500     -0.434400
C        0.448600     -1.292800      0.151200
H        2.012100     -0.910000      1.601400
H        1.828700      1.676500      0.993600
H        2.589900     -0.185700     -1.322100
H        0.200000      0.953600     -1.507900
H        0.355800     -1.597100     -0.898300
H       -0.354200      0.272400      1.418800
H        2.479900     -2.031400      0.328700
H        2.194600      2.170200     -0.656800
H        3.601100      0.209700      0.065000
H       -0.272500      2.102900     -0.257000
H        0.008000     -2.102700      0.746600
C       -1.814500     -0.160800     -0.096300
C       -2.864600      0.619900      0.676300
H       -2.972400      0.192200      1.682100
H       -3.825800      0.569000      0.160600
H       -2.564300      1.666400      0.808200
O       -2.114500     -0.867400     -1.041600

23
eq-H B3LYP/6-31G*
C        0.345900     -0.089200     -0.432300
C       -1.831800     -1.288900      0.124100
C       -1.858900      1.173800     -0.487300
C       -2.528900      0.063300      0.335900
C       -0.353100      1.264600     -0.191700
C       -0.324500     -1.203000      0.411500
H       -1.980500     -1.615400     -0.915300
H       -2.005000      0.971200     -1.558200
H       -2.487100      0.329200      1.402800
H       -0.213300      1.573300      0.854000
H       -0.171500     -0.996400      1.481100
H        0.234800     -0.363800     -1.489600
H       -2.287800     -2.057300      0.761200
H       -2.337500      2.140200     -0.284500
H       -3.592000     -0.013400      0.075500
H        0.106900      2.043200     -0.814400
H        0.160100     -2.163800      0.200300
C        1.854900     -0.079300     -0.181200
C        2.385400      0.644800      1.047300
H        2.307600      1.730400      0.905800
H        3.434800      0.382200      1.194900
H        1.808500      0.398500      1.946100
O        2.611000     -0.659300     -0.939600

23
ax B3LYP/6-31G*
C       -0.380900     -0.033300      0.899900
C        1.171900      1.358500     -0.585600
C        1.599000     -1.126700     -0.306300
C        2.237900      0.254100     -0.518600
C        0.678800     -1.150700      0.925900
C        0.282600      1.348000      0.667400
H        0.551600      1.210200     -1.482300
H        1.012800     -1.400800     -1.191300
H        2.926200      0.472500      0.312000
H        1.285000     -1.023000      1.834000
H        0.902300      1.576100      1.545700
H        1.645400      2.342500     -0.694900
H        2.379500     -1.890300     -0.196100
H        2.843400      0.256100     -1.433900
H        0.183500     -2.124000      1.001800
H       -0.473800      2.139900      0.613000
C       -1.513800     -0.322900     -0.093900
C       -2.612900      0.723400     -0.229900
H       -2.874300      1.176100      0.733100
H       -3.494100      0.261000     -0.679800
H       -2.275400      1.534000     -0.888500
O       -1.563500     -1.355000     -0.738600
H       -0.880800      0.007100      1.882000

23
eq-C B3LYP-D3/6-31G*
C       -0.359500     -0.004800      0.355800
C        1.930300     -1.093900      0.525700
C        1.749100      1.363200     -0.064200
C        2.554000      0.069800     -0.259100
C        0.273300      1.165500     -0.440500
C        0.454000     -1.293900      0.154900
H        2.011300     -0.886200      1.603300
H        1.814100      1.676600      0.988200
H        2.570900     -0.184900     -1.328900
H        0.193000      0.934700     -1.511800
H        0.363700     -1.595500     -0.895600
H       -0.347600      0.273200      1.421000
H        2.489900     -2.019800      0.343200
H        2.179100      2.176700     -0.662200
H        3.596900      0.221900      0.045900
H       -0.289600      2.092600     -0.270900
H        0.014900     -2.105700      0.748100
C       -1.811200     -0.170800     -0.088500
C       -2.850300      0.651500      0.654100
H       -2.962000      0.260000      1.674000
H       -3.811900      0.597100      0.139700
H       -2.531400      1.696500      0.748800
O       -2.116200     -0.907100     -1.008900

23
eq-H B3LYP-D3/6-31G*
C        0.345900     -0.091100     -0.437400
C       -1.824800     -1.289700      0.131500
C       -1.857300      1.166000     -0.498600
C       -2.521500      0.063300      0.339600
C       -0.352900      1.262300     -0.200900
C       -0.318300     -1.198000      0.418600
H       -1.971200     -1.616500     -0.908100
H       -2.000300      0.946000     -1.566500
H       -2.466500      0.337700      1.403700
H       -0.217000      1.569100      0.845800
H       -0.166100     -0.974900      1.484900
H        0.230900     -0.373400     -1.492200
H       -2.280000     -2.057200      0.770000
H       -2.339500      2.133200     -0.309300
H       -3.587000     -0.015300      0.090200
H        0.109900      2.040200     -0.821800
H        0.171100     -2.158600      0.218800
C        1.851700     -0.080600     -0.181600
C        2.368800      0.673200      1.033800
H        2.282300      1.754200      0.866000
H        3.418000      0.420100      1.198100
H        1.781200      0.442200      1.929900
O        2.610600     -0.684800     -0.917400

23
ax B3LYP-D3/6-31G*
C       -0.374800     -0.046400      0.919200
C        1.132700      1.365600     -0.577900
C        1.579600     -1.118400     -0.330100
C        2.206900      0.267500     -0.544100
C        0.692500     -1.155700      0.925800
C        0.280500      1.339300      0.700000
H        0.485500      1.212900     -1.454900
H        0.967300     -1.382700     -1.199900
H        2.908800      0.482800      0.275900
H        1.319100     -1.021900      1.818900
H        0.925900      1.548700      1.564100
H        1.595100      2.353400     -0.698100
H        2.364800     -1.880700     -0.250100
H        2.793400      0.281100     -1.471400
H        0.206000     -2.132600      1.010100
H       -0.475900      2.132400      0.681100
C       -1.497400     -0.330300     -0.086500
C       -2.570500      0.736400     -0.253100
H       -2.841700      1.199400      0.702200
H       -3.450700      0.292300     -0.722800
H       -2.193700      1.534800     -0.905300
O       -1.552700     -1.368100     -0.721100
H       -0.879700     -0.023300      1.899100

23
eq-C wB97x-D/6-31G*
C       -0.356100     -0.006700      0.349600
C        1.925800     -1.087000      0.525000
C        1.741200      1.360400     -0.069500
C        2.547200      0.072700     -0.258200
C        0.271100      1.158700     -0.446700
C        0.455600     -1.290500      0.150900
H        2.003400     -0.877700      1.601600
H        1.803400      1.677300      0.981300
H        2.568800     -0.184500     -1.326400
H        0.194000      0.926300     -1.517400
H        0.371600     -1.593600     -0.899300
H       -0.342600      0.273400      1.414000
H        2.487000     -2.010800      0.343800
H        2.169700      2.171000     -0.670100
H        3.586900      0.228400      0.051600
H       -0.291300      2.085400     -0.279000
H        0.018200     -2.101900      0.743700
C       -1.807200     -0.175300     -0.082200
C       -2.830900      0.688200      0.626500
H       -2.971300      0.311100      1.647000
H       -3.784800      0.652300      0.097700
H       -2.485600      1.724200      0.712800
O       -2.125900     -0.950400     -0.959200

23
eq-H wB97x-D/6-31G*
C        0.343700     -0.094400     -0.437000
C       -1.820300     -1.284500      0.131600
C       -1.848400      1.163200     -0.498100
C       -2.512500      0.065700      0.338200
C       -0.348600      1.256300     -0.201400
C       -0.318500     -1.195000      0.417600
H       -1.967600     -1.612200     -0.906600
H       -1.992200      0.943800     -1.565200
H       -2.458000      0.340500      1.401300
H       -0.212800      1.563600      0.845000
H       -0.166900     -0.971700      1.483700
H        0.229100     -0.376500     -1.491200
H       -2.275900     -2.048400      0.772000
H       -2.327600      2.130100     -0.307000
H       -3.576300     -0.011700      0.086500
H        0.113600      2.032100     -0.824000
H        0.167600     -2.156200      0.217400
C        1.845300     -0.082300     -0.180400
C        2.357600      0.673100      1.030700
H        2.284500      1.752400      0.851700
H        3.402200      0.411600      1.206300
H        1.760700      0.454300      1.922800
O        2.603800     -0.683000     -0.912500

23
ax wB97x-D/6-31G*
C       -0.370400     -0.058100      0.916700
C        1.127800      1.365700     -0.562800
C        1.573500     -1.113500     -0.346500
C        2.198400      0.270600     -0.544700
C        0.690800     -1.165700      0.906000
C        0.282500      1.323700      0.713400
H        0.480100      1.225000     -1.440700
H        0.963600     -1.369900     -1.220200
H        2.902000      0.475400      0.275300
H        1.319500     -1.044500      1.798500
H        0.930900      1.522400      1.576900
H        1.591300      2.353100     -0.670000
H        2.359000     -1.874300     -0.273700
H        2.780300      0.294400     -1.473200
H        0.204000     -2.142400      0.978600
H       -0.472700      2.117600      0.706200
C       -1.495500     -0.326900     -0.083900
C       -2.539200      0.760300     -0.264000
H       -2.799200      1.238500      0.686000
H       -3.429400      0.332200     -0.727800
H       -2.143100      1.540700     -0.925000
O       -1.577800     -1.369400     -0.699200
H       -0.870600     -0.049000      1.898100

23
eq-C M06-2X/6-31G*
C       -0.353900     -0.006400      0.357700
C        1.926200     -1.082300      0.523500
C        1.735900      1.361700     -0.069000
C        2.540900      0.075500     -0.266400
C        0.266300      1.156900     -0.444000
C        0.456900     -1.287200      0.150200
H        2.002800     -0.865300      1.598300
H        1.798000      1.670100      0.983900
H        2.548700     -0.182200     -1.334400
H        0.189000      0.914700     -1.512800
H        0.371200     -1.578300     -0.903500
H       -0.338900      0.274700      1.422100
H        2.489700     -2.004800      0.347300
H        2.162100      2.176400     -0.664500
H        3.583500      0.231100      0.031300
H       -0.299600      2.082000     -0.282200
H        0.017800     -2.103700      0.734000
C       -1.802800     -0.181300     -0.074100
C       -2.827900      0.711100      0.595400
H       -2.982200      0.365400      1.624100
H       -3.773700      0.662900      0.055100
H       -2.476100      1.745900      0.653100
O       -2.117700     -0.984600     -0.924000

23
eq-H M06-2X/6-31G*
C        0.341700     -0.097500     -0.441200
C       -1.814600     -1.283300      0.149300
C       -1.849300      1.151900     -0.513100
C       -2.505500      0.068100      0.345700
C       -0.350200      1.253200     -0.218800
C       -0.313300     -1.186300      0.431400
H       -1.961400     -1.617200     -0.886800
H       -1.992000      0.908700     -1.574800
H       -2.436300      0.357600      1.403700
H       -0.214800      1.566000      0.826100
H       -0.159800     -0.941700      1.492700
H        0.226800     -0.396500     -1.491200
H       -2.268200     -2.042700      0.795200
H       -2.331900      2.120000     -0.341500
H       -3.571700     -0.012100      0.108200
H        0.111300      2.025300     -0.846000
H        0.179500     -2.146500      0.245400
C        1.841200     -0.088000     -0.178600
C        2.358100      0.741100      0.980900
H        2.262800      1.807600      0.748500
H        3.407500      0.501400      1.153500
H        1.775700      0.556600      1.889800
O        2.590500     -0.755200     -0.857000

23
ax M06-2X/6-31G*
C       -0.365700     -0.062300      0.931200
C        1.096000      1.367200     -0.565200
C        1.561500     -1.104000     -0.355600
C        2.177100      0.283400     -0.552900
C        0.699300     -1.163900      0.909900
C        0.274200      1.323100      0.725300
H        0.434600      1.207200     -1.429900
H        0.937600     -1.354700     -1.220800
H        2.878600      0.492600      0.267300
H        1.340200     -1.039400      1.792800
H        0.937200      1.523000      1.577000
H        1.544800      2.358500     -0.690800
H        2.349600     -1.862800     -0.300100
H        2.756900      0.314100     -1.481700
H        0.215800     -2.141700      0.987300
H       -0.487700      2.110300      0.732700
C       -1.478000     -0.333300     -0.081100
C       -2.523200      0.750500     -0.272000
H       -2.808100      1.209100      0.679700
H       -3.396900      0.322000     -0.763900
H       -2.114600      1.544000     -0.908500
O       -1.545600     -1.373300     -0.698600
H       -0.870300     -0.060100      1.910200

23
eq-C wB97x-V/6-31G*
C        0.360186     -0.155586     -0.506115
C        0.744112      1.243664      1.570671
C       -1.058776     -0.529613      1.567296
C       -0.635271      0.841602      2.108526
C       -1.032707     -0.552585      0.033856
C        0.772760      1.218444      0.037583
H        1.502849      0.547603      1.963111
H       -0.373479     -1.301246      1.952605
H       -1.377036      1.595625      1.801658
H       -1.771837      0.162540     -0.359048
H        0.083205      1.971444     -0.367957
H        1.082509     -0.918433     -0.169142
H        1.017619      2.243807      1.933245
H       -2.063718     -0.789650      1.926745
H       -0.629213      0.830965      3.206859
H       -1.321005     -1.547354     -0.335067
H        1.772845      1.480577     -0.334105
C        0.319252     -0.169766     -2.031123
C        0.572848     -1.503447     -2.710802
H        1.640646     -1.749905     -2.629761
H        0.298072     -1.442279     -3.767216
H        0.016431     -2.312577     -2.221285
O        0.079709      0.836172     -2.670533

23
eq-H wB97x-V/6-31G*
C        0.560374     -0.480880     -0.482935
C        0.939076      0.939404      1.583885
C       -0.834501     -0.865921      1.591659
C       -0.429159      0.512205      2.130639
C       -0.821785     -0.885154      0.057123
C        0.960691      0.912228      0.050029
H        1.713005      0.255578      1.965599
H       -0.132124     -1.625587      1.968727
H       -1.186610      1.254216      1.831502
H       -1.584438     -0.182747     -0.314238
H        0.258188      1.668759     -0.336169
H        1.311532     -1.203393     -0.131112
H        1.198067      1.944337      1.943822
H       -1.830621     -1.143269      1.962163
H       -0.413209      0.501446      3.228811
H       -1.097981     -1.882949     -0.313273
H        1.958243      1.175015     -0.326626
C        0.669255     -0.490246     -2.004861
C       -0.507454      0.027893     -2.814498
H       -1.339400     -0.687297     -2.764824
H       -0.200577      0.148207     -3.856744
H       -0.876866      0.982769     -2.419236
O        1.686296     -0.874614     -2.549443

23
ax wB97x-V/6-31G*
C       -0.973139      0.370421     -0.092905
C        1.508667      0.473415      0.452859
C        0.120578     -1.466067      1.298630
C        1.307509     -0.538076      1.589029
C       -1.164501     -0.672670      1.018725
C        0.229228      1.287244      0.217746
H        1.781747     -0.065668     -0.469398
H        0.347603     -2.093458      0.426488
H        1.124498      0.011020      2.526826
H       -1.474295     -0.145583      1.934328
H       -0.003393      1.858645      1.128875
H        2.344518      1.148489      0.681878
H       -0.043700     -2.145516      2.146136
H        2.222540     -1.126844      1.740166
H       -1.974860     -1.358030      0.743900
H        0.376532      2.025463     -0.582003
C       -0.860200     -0.281197     -1.473754
C       -0.560791      0.630727     -2.653679
H       -1.090780      1.587932     -2.575766
H       -0.837114      0.119141     -3.579665
H        0.515046      0.850832     -2.684551
O       -1.021239     -1.475074     -1.640417
H       -1.874455      1.004853     -0.153450

23
eq-C MP2/6-31G*
C       -0.354700      0.002400      0.354400
C        1.913000     -1.090500      0.531300
C        1.745300      1.352700     -0.061700
C        2.540600      0.061700     -0.252900
C        0.277300      1.159000     -0.442300
C        0.445700     -1.284300      0.150600
H        1.986900     -0.877900      1.606900
H        1.807500      1.665900      0.989500
H        2.557200     -0.195900     -1.320600
H        0.199500      0.918600     -1.511100
H        0.361600     -1.577200     -0.902000
H       -0.340500      0.276000      1.420600
H        2.471100     -2.018200      0.356700
H        2.181300      2.163200     -0.658300
H        3.583300      0.209500      0.052800
H       -0.283400      2.088700     -0.280900
H       -0.001000     -2.096900      0.736800
C       -1.798900     -0.158000     -0.087500
C       -2.844700      0.622100      0.677800
H       -2.950900      0.197600      1.682400
H       -3.801600      0.566300      0.157300
H       -2.540800      1.666800      0.797600
O       -2.096500     -0.872200     -1.043300

23
eq-H MP2/6-31G*
C        0.339800     -0.093300     -0.429400
C       -1.816100     -1.282600      0.134800
C       -1.846100      1.156300     -0.506400
C       -2.508600      0.065400      0.335000
C       -0.350600      1.255200     -0.200400
C       -0.318400     -1.187700      0.429100
H       -1.956300     -1.612300     -0.903300
H       -1.982300      0.927100     -1.571800
H       -2.454000      0.345700      1.396000
H       -0.221100      1.563500      0.845500
H       -0.171800     -0.956300      1.493500
H        0.226700     -0.380600     -1.483700
H       -2.275400     -2.047000      0.773100
H       -2.330900      2.123500     -0.327600
H       -3.573400     -0.013800      0.085300
H        0.115100      2.030300     -0.822500
H        0.174300     -2.148200      0.236300
C        1.837000     -0.079300     -0.176200
C        2.358900      0.683800      1.023400
H        2.280600      1.761300      0.844300
H        3.406500      0.422500      1.178200
H        1.780200      0.459200      1.924300
O        2.600900     -0.697800     -0.915800

23
ax MP2/6-31G*
C       -0.370900     -0.043300      0.924600
C        1.097100      1.356500     -0.591600
C        1.578700     -1.104100     -0.316600
C        2.183000      0.281400     -0.545000
C        0.698700     -1.138200      0.935200
C        0.265900      1.338100      0.691200
H        0.447500      1.180000     -1.460600
H        0.974600     -1.390200     -1.183500
H        2.880400      0.517000      0.271200
H        1.326600     -0.994500      1.825200
H        0.921700      1.560200      1.543500
H        1.545100      2.347700     -0.732000
H        2.376100     -1.851400     -0.225000
H        2.768600      0.291900     -1.472000
H        0.220000     -2.118000      1.029800
H       -0.497800      2.123800      0.676800
C       -1.475600     -0.331700     -0.084300
C       -2.566100      0.709500     -0.241800
H       -2.855900      1.140900      0.720700
H       -3.428800      0.244900     -0.721600
H       -2.210400      1.526700     -0.878200
O       -1.507300     -1.370900     -0.741300
H       -0.874700     -0.019800      1.905100

23
eq-C HF/6-311+G**
C       -0.357700     -0.004500      0.330700
C        1.912700     -1.103900      0.519400
C        1.752300      1.353600     -0.047000
C        2.553500      0.063700     -0.233800
C        0.285100      1.166600     -0.440100
C        0.446200     -1.293200      0.124300
H        1.980200     -0.920500      1.591900
H        1.808800      1.666700      0.995400
H        2.602400     -0.177400     -1.295100
H        0.215600      0.959600     -1.506000
H        0.377000     -1.586400     -0.918600
H       -0.351400      0.250500      1.390400
H        2.464500     -2.020300      0.327700
H        2.188500      2.156100     -0.636200
H        3.577600      0.209200      0.100200
H       -0.265500      2.087200     -0.261400
H        0.004300     -2.100600      0.702700
C       -1.809100     -0.155800     -0.104200
C       -2.845700      0.602700      0.694900
H       -2.949000      0.133900      1.670900
H       -3.799000      0.580100      0.184700
H       -2.534900      1.629500      0.861500
O       -2.118000     -0.830400     -1.034200

23
eq-H HF/6-311+G**
C        0.341200     -0.087000     -0.428700
C       -1.831200     -1.280800      0.088800
C       -1.840400      1.189000     -0.454000
C       -2.517200      0.064900      0.333500
C       -0.341000      1.261600     -0.152600
C       -0.330000     -1.212300      0.381800
H       -1.978700     -1.578200     -0.948500
H       -1.984600      1.021200     -1.520400
H       -2.480900      0.299300      1.397300
H       -0.203700      1.542700      0.890000
H       -0.182100     -1.041000      1.447300
H        0.229100     -0.323900     -1.482900
H       -2.289100     -2.052700      0.701600
H       -2.308000      2.142600     -0.223500
H       -3.568600      0.002000      0.065700
H        0.120300      2.042700     -0.752500
H        0.140400     -2.162500      0.145500
C        1.844600     -0.077700     -0.186900
C        2.384500      0.552100      1.081200
H        2.352600      1.634000      0.984300
H        3.411200      0.243300      1.222500
H        1.793100      0.284400      1.949900
O        2.585700     -0.564100     -0.981800

23
ax HF/6-311+G**
C       -0.383300     -0.041600      0.887200
C        1.168600      1.354000     -0.580000
C        1.610100     -1.118500     -0.302400
C        2.238200      0.262100     -0.506200
C        0.679400     -1.148600      0.914900
C        0.273900      1.335600      0.662500
H        0.564000      1.206200     -1.474800
H        1.049600     -1.397500     -1.189100
H        2.914000      0.482200      0.320400
H        1.272400     -1.014400      1.818800
H        0.881200      1.559900      1.536800
H        1.633000      2.331700     -0.679500
H        2.389600     -1.865700     -0.176800
H        2.841100      0.268400     -1.410500
H        0.199800     -2.117600      0.990200
H       -0.474400      2.119700      0.605000
C       -1.512500     -0.325300     -0.101700
C       -2.619200      0.705900     -0.215400
H       -2.841000      1.170900      0.739300
H       -3.505500      0.229500     -0.612400
H       -2.311400      1.489200     -0.902600
O       -1.558000     -1.323900     -0.746900
H       -0.880300     -0.012800      1.857900

23
eq-C B3LYP/6-311+G**
C       -0.360000     -0.006400      0.340500
C        1.926100     -1.100900      0.522900
C        1.755100      1.359800     -0.060200
C        2.561600      0.067200     -0.243300
C        0.281400      1.166900     -0.444100
C        0.452200     -1.296500      0.142000
H        2.003400     -0.909800      1.601600
H        1.817000      1.681800      0.987500
H        2.605000     -0.182300     -1.311200
H        0.204900      0.948300     -1.515700
H        0.370700     -1.600900     -0.906100
H       -0.353000      0.264300      1.405300
H        2.482200     -2.024600      0.333100
H        2.188300      2.167000     -0.659800
H        3.595400      0.218100      0.084000
H       -0.275900      2.093300     -0.269200
H        0.012000     -2.106200      0.733000
C       -1.815700     -0.161000     -0.096100
C       -2.849200      0.632500      0.680600
H       -2.977900      0.176700      1.668900
H       -3.804600      0.623600      0.157000
H       -2.518200      1.661800      0.846100
O       -2.132300     -0.872500     -1.026000

23
eq-H B3LYP/6-311+G**
C        0.345900     -0.087000     -0.432800
C       -1.835100     -1.286800      0.095100
C       -1.850200      1.186900     -0.463800
C       -2.526500      0.062600      0.332800
C       -0.345600      1.264800     -0.165000
C       -0.328800     -1.214100      0.386500
H       -1.984300     -1.593200     -0.947800
H       -1.995900      1.009800     -1.536900
H       -2.489000      0.304800      1.403100
H       -0.204500      1.552600      0.883900
H       -0.178200     -1.031100      1.458000
H        0.236300     -0.335900     -1.494200
H       -2.293500     -2.063400      0.715900
H       -2.323600      2.148400     -0.240300
H       -3.586200     -0.004500      0.066700
H        0.117600      2.049500     -0.772900
H        0.148700     -2.171200      0.156300
C        1.852300     -0.075000     -0.182500
C        2.374100      0.568900      1.090000
H        2.336700      1.658500      0.986500
H        3.408600      0.268100      1.250900
H        1.766000      0.308000      1.959900
O        2.615700     -0.577700     -0.981500

23
ax B3LYP/6-311+G**
C       -0.379700     -0.042400      0.893000
C        1.180400      1.360000     -0.572700
C        1.599500     -1.127200     -0.318800
C        2.242400      0.252700     -0.515900
C        0.676800     -1.161400      0.909900
C        0.286400      1.338400      0.675600
H        0.566200      1.226300     -1.472900
H        1.018900     -1.391700     -1.207900
H        2.930300      0.459900      0.314900
H        1.280200     -1.042800      1.818500
H        0.902100      1.555600      1.556400
H        1.656800      2.341300     -0.666900
H        2.375400     -1.892300     -0.213200
H        2.846300      0.261400     -1.429000
H        0.182100     -2.132900      0.976800
H       -0.464800      2.131500      0.626500
C       -1.521500     -0.319300     -0.093100
C       -2.596300      0.746700     -0.236600
H       -2.822700      1.234900      0.714600
H       -3.496300      0.294300     -0.652300
H       -2.250000      1.522400     -0.927600
O       -1.596700     -1.355000     -0.719900
H       -0.879200     -0.012300      1.873000

23
eq-C B3LYP-D3/6-311+G**
C       -0.358700     -0.009800      0.345400
C        1.928000     -1.093600      0.526400
C        1.745900      1.362400     -0.064000
C        2.554500      0.071600     -0.251700
C        0.273400      1.162100     -0.447400
C        0.455500     -1.296900      0.146000
H        2.002200     -0.888800      1.602800
H        1.805600      1.678500      0.985600
H        2.582400     -0.182300     -1.319100
H        0.199300      0.932700     -1.516900
H        0.374400     -1.597900     -0.903000
H       -0.347700      0.265700      1.409000
H        2.489300     -2.015700      0.345700
H        2.176100      2.173000     -0.661000
H        3.591700      0.226000      0.062300
H       -0.290300      2.085600     -0.279000
H        0.015900     -2.107800      0.735400
C       -1.811900     -0.168800     -0.090200
C       -2.838400      0.654400      0.662800
H       -2.962800      0.231500      1.666000
H       -3.795500      0.634400      0.142900
H       -2.497400      1.685600      0.792100
O       -2.129300     -0.901200     -1.003300

23
eq-H B3LYP-D3/6-311+G**
C        0.345800     -0.088800     -0.435700
C       -1.827300     -1.288100      0.106400
C       -1.849500      1.177800     -0.478800
C       -2.520200      0.062300      0.334800
C       -0.346600      1.263100     -0.176300
C       -0.322300     -1.207400      0.399200
H       -1.972200     -1.597800     -0.936100
H       -1.991000      0.981300     -1.549100
H       -2.471500      0.316500      1.401800
H       -0.211400      1.551900      0.873000
H       -0.173200     -1.005000      1.467300
H        0.231200     -0.348900     -1.493900
H       -2.285300     -2.062200      0.730300
H       -2.327000      2.140600     -0.271100
H       -3.581800     -0.008600      0.078100
H        0.119500      2.045900     -0.783900
H        0.160800     -2.164900      0.183300
C        1.849200     -0.076800     -0.182800
C        2.360600      0.603700      1.073700
H        2.304000      1.689500      0.943500
H        3.398300      0.320500      1.245400
H        1.750100      0.353600      1.945200
O        2.613800     -0.610800     -0.959600

23
ax B3LYP-D3/6-311+G**
C       -0.374900     -0.051900      0.912300
C        1.139100      1.365300     -0.571200
C        1.582500     -1.118400     -0.334300
C        2.211500      0.266900     -0.539600
C        0.690800     -1.160900      0.917000
C        0.281400      1.333600      0.701700
H        0.498300      1.219200     -1.450900
H        0.977300     -1.378900     -1.207700
H        2.910800      0.477000      0.280800
H        1.313000     -1.030200      1.810700
H        0.921600      1.537600      1.567800
H        1.602300      2.350800     -0.682800
H        2.364700     -1.879800     -0.253500
H        2.797900      0.283500     -1.463700
H        0.206300     -2.136400      0.996700
H       -0.471400      2.126100      0.683100
C       -1.502800     -0.327900     -0.088000
C       -2.564000      0.746600     -0.252800
H       -2.806800      1.231300      0.696300
H       -3.457300      0.306500     -0.694700
H       -2.187000      1.521800     -0.928100
O       -1.571200     -1.364200     -0.714300
H       -0.880900     -0.034600      1.889000

23
eq-C wB97x-D/6-311+G**
C       -0.355400     -0.012500      0.341700
C        1.923900     -1.085500      0.525700
C        1.736300      1.359600     -0.069100
C        2.545700      0.075100     -0.252500
C        0.269800      1.154300     -0.451100
C        0.457700     -1.293300      0.144400
H        1.995600     -0.877500      1.601500
H        1.794500      1.678600      0.979600
H        2.575000     -0.181700     -1.319000
H        0.197400      0.922400     -1.520700
H        0.381200     -1.595800     -0.905100
H       -0.343800      0.265500      1.405100
H        2.487700     -2.005900      0.347500
H        2.164200      2.168900     -0.668400
H        3.581400      0.233200      0.062600
H       -0.295300      2.077300     -0.285100
H        0.020400     -2.105100      0.733500
C       -1.806700     -0.173600     -0.084600
C       -2.819800      0.684800      0.638300
H       -2.970400      0.274500      1.642500
H       -3.769400      0.682300      0.104900
H       -2.454500      1.707800      0.761300
O       -2.134100     -0.937200     -0.962100

23
eq-H wB97x-D/6-311+G**
C        0.343700     -0.092500     -0.437100
C       -1.820600     -1.282800      0.112300
C       -1.841700      1.171300     -0.482600
C       -2.509200      0.064500      0.335300
C       -0.343700      1.256200     -0.183600
C       -0.320500     -1.201800      0.401100
H       -1.967400     -1.597000     -0.928600
H       -1.984900      0.969300     -1.551500
H       -2.457700      0.323900      1.400900
H       -0.207400      1.549300      0.864900
H       -0.170300     -0.994100      1.468700
H        0.229900     -0.357800     -1.494200
H       -2.278000     -2.052700      0.740600
H       -2.317700      2.134900     -0.278300
H       -3.570700     -0.006700      0.080600
H        0.121200      2.036200     -0.795400
H        0.161200     -2.160600      0.189100
C        1.842500     -0.079000     -0.181100
C        2.347300      0.618200      1.063300
H        2.294500      1.701400      0.913900
H        3.382800      0.335200      1.247000
H        1.729900      0.383000      1.934000
O        2.605900     -0.623600     -0.944600

23
ax wB97x-D/6-311+G**
C       -0.369300     -0.065900      0.911400
C        1.130200      1.365700     -0.553700
C        1.574000     -1.112300     -0.354500
C        2.199200      0.271200     -0.542900
C        0.690100     -1.172700      0.895100
C        0.284200      1.315600      0.719900
H        0.484600      1.231500     -1.432100
H        0.968100     -1.362600     -1.231100
H        2.902400      0.469900      0.276900
H        1.316700     -1.055600      1.787800
H        0.930600      1.506100      1.584400
H        1.593000      2.352000     -0.654100
H        2.357100     -1.873100     -0.285700
H        2.780100      0.300500     -1.469500
H        0.205700     -2.148800      0.962700
H       -0.467800      2.109300      0.718300
C       -1.499600     -0.324600     -0.084300
C       -2.525500      0.774100     -0.267600
H       -2.768600      1.263800      0.678800
H       -3.423900      0.358300     -0.721900
H       -2.116400      1.538700     -0.935800
O       -1.598600     -1.366500     -0.688600
H       -0.871600     -0.064700      1.889800

23
eq-C M06-2X/6-311+G**
C       -0.353800     -0.011300      0.351300
C        1.924000     -1.082000      0.527100
C        1.732300      1.361200     -0.067400
C        2.540600      0.076500     -0.259400
C        0.265400      1.153000     -0.449200
C        0.457700     -1.291000      0.144900
H        1.994200     -0.865900      1.600400
H        1.790000      1.671900      0.982900
H        2.555800     -0.181200     -1.325100
H        0.193700      0.909400     -1.515800
H        0.380300     -1.581200     -0.907500
H       -0.341800      0.267700      1.413900
H        2.489100     -2.001300      0.353200
H        2.158300      2.173100     -0.662800
H        3.578600      0.234200      0.045000
H       -0.302300      2.074500     -0.289700
H        0.019000     -2.106600      0.726300
C       -1.802000     -0.176800     -0.080500
C       -2.822300      0.690500      0.623300
H       -2.981900      0.290600      1.629200
H       -3.764300      0.679200      0.078600
H       -2.457200      1.713500      0.736900
O       -2.120400     -0.949800     -0.950800

23
eq-H M06-2X/6-311+G**
C        0.341800     -0.097200     -0.441200
C       -1.815400     -1.282800      0.133100
C       -1.842800      1.159300     -0.503100
C       -2.503700      0.067800      0.341700
C       -0.344800      1.253600     -0.203500
C       -0.315000     -1.192700      0.420500
H       -1.960300     -1.606200     -0.904300
H       -1.983600      0.929800     -1.565800
H       -2.438600      0.345200      1.401000
H       -0.211000      1.554500      0.842700
H       -0.164500     -0.959900      1.482400
H        0.227000     -0.382400     -1.492800
H       -2.270900     -2.045300      0.770100
H       -2.322200      2.124500     -0.320600
H       -3.566700     -0.007800      0.099000
H        0.119900      2.027500     -0.822200
H        0.172700     -2.151200      0.225400
C        1.838900     -0.085000     -0.179800
C        2.346200      0.686100      1.020500
H        2.268100      1.758400      0.820000
H        3.387500      0.428100      1.202000
H        1.742900      0.478700      1.907300
O        2.596100     -0.693600     -0.896700

23
ax M06-2X/6-311+G**
C       -0.365800     -0.069000      0.927100
C        1.095100      1.367600     -0.561200
C        1.566000     -1.102300     -0.358700
C        2.178900      0.286800     -0.550800
C        0.701100     -1.167800      0.904600
C        0.272600      1.318000      0.728500
H        0.436900      1.208100     -1.425600
H        0.947800     -1.352000     -1.225800
H        2.878800      0.494800      0.268200
H        1.338800     -1.042400      1.787100
H        0.933800      1.512500      1.579900
H        1.541000      2.358100     -0.682400
H        2.354100     -1.857600     -0.302000
H        2.756400      0.320500     -1.478200
H        0.222600     -2.145800      0.979400
H       -0.487300      2.103200      0.738800
C       -1.480900     -0.333500     -0.082800
C       -2.517500      0.756000     -0.270100
H       -2.783900      1.223500      0.680200
H       -3.398700      0.333400     -0.748600
H       -2.104300      1.536600     -0.915800
O       -1.557600     -1.369500     -0.697100
H       -0.872600     -0.072200      1.902200

23
eq-C wB97x-V/6-311+G**
C        0.348162     -0.150820     -0.510467
C        0.749741      1.232638      1.567446
C       -1.065802     -0.524710      1.562338
C       -0.628587      0.838342      2.108895
C       -1.044746     -0.540998      0.030255
C        0.771577      1.217130      0.035432
H        1.504101      0.529598      1.952003
H       -0.388036     -1.303751      1.942035
H       -1.364731      1.599158      1.810642
H       -1.779154      0.179755     -0.356957
H        0.085911      1.976627     -0.360732
H        1.065904     -0.917589     -0.177430
H        1.031863      2.226752      1.934272
H       -2.070523     -0.776989      1.922484
H       -0.617407      0.820925      3.205418
H       -1.339206     -1.530702     -0.342062
H        1.770532      1.474262     -0.337909
C        0.303443     -0.173565     -2.032991
C        0.590060     -1.502232     -2.701357
H        1.666749     -1.702465     -2.634428
H        0.295875     -1.467710     -3.751783
H        0.076218     -2.321532     -2.187066
O        0.038054      0.817876     -2.678038

23
eq-H wB97x-V/6-311+G**
C        0.562059     -0.485817     -0.480893
C        0.931264      0.946794      1.573994
C       -0.827865     -0.869438      1.593533
C       -0.431452      0.512585      2.124475
C       -0.816169     -0.897227      0.060897
C        0.951868      0.912050      0.041798
H        1.710350      0.272708      1.958324
H       -0.122045     -1.621924      1.974234
H       -1.193871      1.246983      1.824226
H       -1.583902     -0.204828     -0.314012
H        0.244513      1.660532     -0.346264
H        1.316527     -1.201639     -0.127084
H        1.182602      1.954053      1.927269
H       -1.820326     -1.150706      1.965509
H       -0.413486      0.507395      3.220858
H       -1.082018     -1.898118     -0.303314
H        1.945969      1.181314     -0.334553
C        0.659638     -0.510957     -2.000432
C       -0.493970      0.055744     -2.804871
H       -1.332771     -0.650181     -2.779474
H       -0.178947      0.197646     -3.839963
H       -0.851897      1.001323     -2.383953
O        1.643931     -0.958293     -2.550304

23
ax wB97x-V/6-311+G**
C       -0.973403      0.363953     -0.094746
C        1.505515      0.474375      0.451215
C        0.124016     -1.464417      1.300238
C        1.307430     -0.533977      1.588614
C       -1.161886     -0.675710      1.018295
C        0.225461      1.283782      0.213606
H        1.780263     -0.066183     -0.467821
H        0.354533     -2.093995      0.432121
H        1.124297      0.015533      2.524488
H       -1.470664     -0.145750      1.930826
H       -0.009408      1.855176      1.122191
H        2.338192      1.151156      0.677888
H       -0.039407     -2.141207      2.147590
H        2.222084     -1.119757      1.740046
H       -1.970586     -1.362353      0.748815
H        0.371437      2.019792     -0.585348
C       -0.867236     -0.280818     -1.477856
C       -0.555013      0.632054     -2.649294
H       -1.062825      1.597895     -2.557752
H       -0.844371      0.136172     -3.577547
H        0.523846      0.827245     -2.677485
O       -1.046848     -1.467157     -1.651192
H       -1.875426      0.994191     -0.156893

23
eq-C MP2/6-311+G**
C       -0.357200      0.001900      0.343100
C        1.904400     -1.103500      0.530600
C        1.752100      1.349500     -0.039900
C        2.544200      0.054400     -0.240600
C        0.285400      1.164300     -0.439700
C        0.438800     -1.288600      0.128500
H        1.963500     -0.896000      1.608500
H        1.803200      1.646300      1.017100
H        2.561900     -0.193200     -1.311000
H        0.219600      0.931000     -1.511300
H        0.369900     -1.565000     -0.930500
H       -0.346600      0.263900      1.412000
H        2.460600     -2.031600      0.354200
H        2.196600      2.164300     -0.623600
H        3.585000      0.194300      0.074300
H       -0.275800      2.092800     -0.272900
H       -0.017900     -2.105800      0.700400
C       -1.802600     -0.144300     -0.106100
C       -2.846500      0.558400      0.736300
H       -2.920300      0.050500      1.704800
H       -3.816100      0.538600      0.236800
H       -2.541000      1.591000      0.934800
O       -2.094300     -0.779300     -1.108200

23
eq-H MP2/6-311+G**
C        0.341700     -0.093800     -0.432400
C       -1.821800     -1.283200      0.101500
C       -1.837500      1.172000     -0.487900
C       -2.507700      0.066300      0.333100
C       -0.340600      1.256200     -0.172200
C       -0.322900     -1.200900      0.407500
H       -1.956300     -1.583900     -0.946500
H       -1.968300      0.960400     -1.558000
H       -2.445600      0.323400      1.399900
H       -0.213800      1.537200      0.882300
H       -0.184800     -0.984600      1.476400
H        0.222600     -0.357400     -1.492300
H       -2.287100     -2.059500      0.720200
H       -2.317400      2.137700     -0.291000
H       -3.572700     -0.001200      0.082100
H        0.133500      2.040300     -0.776200
H        0.164900     -2.161100      0.201000
C        1.839600     -0.076700     -0.181300
C        2.339700      0.598800      1.081600
H        2.279700      1.685400      0.955300
H        3.378700      0.316200      1.256900
H        1.724400      0.335200      1.946700
O        2.612300     -0.602500     -0.969600

23
ax MP2/6-311+G**
C       -0.370300     -0.057400      0.923300
C        1.093800      1.360700     -0.582100
C        1.580700     -1.102100     -0.334600
C        2.187000      0.288700     -0.542700
C        0.702400     -1.151800      0.921800
C        0.265500      1.329000      0.705800
H        0.441900      1.180100     -1.449100
H        0.976000     -1.370300     -1.207900
H        2.876900      0.516400      0.282500
H        1.334500     -1.009200      1.809100
H        0.926900      1.538100      1.557400
H        1.535300      2.355100     -0.717200
H        2.376600     -1.851700     -0.253700
H        2.775000      0.310900     -1.467700
H        0.227000     -2.133700      1.009000
H       -0.498400      2.114000      0.701600
C       -1.481500     -0.336100     -0.086600
C       -2.545900      0.734600     -0.249000
H       -2.799200      1.196500      0.709800
H       -3.433500      0.292600     -0.704500
H       -2.167700      1.523500     -0.908600
O       -1.535300     -1.376300     -0.724600
H       -0.878800     -0.046600      1.900800
