24
eq-a HF/6-31G*
C       -0.082600     -0.161800      0.201400
C       -2.063700      1.362300     -0.089600
C       -2.409900     -1.077100      0.473000
C       -2.978400      0.145100     -0.254100
C       -0.976900     -1.381100      0.023600
C       -0.631200      1.053300     -0.538400
H       -2.055900      1.669700      0.954500
H       -2.421100     -0.894500      1.546200
H       -3.085400     -0.084200     -1.312900
H       -0.970200     -1.668000     -1.025100
H       -0.615500      0.842400     -1.605500
H        0.025400      0.070200      1.252200
H       -2.450400      2.204200     -0.655900
H       -3.038900     -1.945300      0.301000
H       -3.973600      0.371400      0.118100
H       -0.567000     -2.215500      0.584100
H        0.014100      1.906800     -0.364900
O        1.205700     -0.517800     -0.309700
C        2.278400      0.106300      0.154200
O        2.248600      0.960500      0.980900
C        3.533000     -0.409600     -0.498600
H        4.390900      0.107200     -0.095100
H        3.476600     -0.255100     -1.570100
H        3.624700     -1.475500     -0.325400

24
ax HF/6-31G*
C       -0.122200      0.000000     -0.714800
C       -2.199000     -1.264600     -0.114200
C       -2.199100      1.264600     -0.114100
C       -2.776900     -0.000000      0.529100
C       -0.666200      1.268700     -0.063800
C       -0.666200     -1.268700     -0.063800
H       -2.530900     -1.325500     -1.149600
H       -2.530900      1.325600     -1.149500
H       -2.545000     -0.000000      1.592200
H       -0.331900      1.324400      0.964400
H       -0.331900     -1.324400      0.964400
H       -0.420000      0.000000     -1.756400
H       -2.581700     -2.149500      0.385300
H       -2.581700      2.149500      0.385400
H       -3.860000     -0.000000      0.444400
H       -0.271300      2.136200     -0.585200
H       -0.271300     -2.136100     -0.585300
O        1.308800      0.000000     -0.821800
C        2.105700     -0.000000      0.234900
O        1.740400     -0.000000      1.366900
C        3.551700      0.000000     -0.188000
H        3.755600     -0.874600     -0.794800
H        4.185000      0.000000      0.686700
H        3.755600      0.874600     -0.794900

24
eq-g HF/6-31G*
C        0.111800      0.092000     -0.896900
C        1.548100      1.122600      0.927500
C        2.014800     -1.234500      0.141200
C        2.626000      0.064200      0.675500
C        1.173600     -0.980500     -1.113500
C        0.708800      1.377400     -0.328200
H        2.003800      2.052700      1.255200
H        2.797500     -1.953000     -0.085200
H        3.178900     -0.132100      1.589800
H        0.694300     -1.895900     -1.445800
H       -0.086000      2.087000     -0.129200
H       -0.406500      0.302600     -1.820500
H        0.900200      0.791800      1.735100
H        1.389500     -1.683100      0.907800
H        3.345400      0.448100     -0.046600
H        1.819000     -0.646800     -1.923300
H        1.335600      1.818000     -1.101100
O       -0.842100     -0.460600      0.023900
C       -2.085900     -0.004400      0.013100
O       -2.476900      0.850400     -0.715200
C       -2.934700     -0.710800      1.036400
H       -3.943400     -0.327500      0.998000
H       -2.517500     -0.558600      2.025300
H       -2.933800     -1.776800      0.840600

24
eq-a B3LYP/6-31G*
C       -0.086800     -0.167200      0.183900
C       -2.071800      1.369100     -0.096600
C       -2.421500     -1.074300      0.488700
C       -2.994300      0.149200     -0.243700
C       -0.988800     -1.389600      0.026300
C       -0.638900      1.052400     -0.557700
H       -2.052200      1.684800      0.956700
H       -2.419600     -0.880100      1.571300
H       -3.111300     -0.090000     -1.311000
H       -0.995600     -1.687100     -1.031400
H       -0.632800      0.836100     -1.635300
H        0.044300      0.079000      1.242900
H       -2.465300      2.219100     -0.667200
H       -3.062200     -1.950600      0.331800
H       -3.996600      0.382900      0.136600
H       -0.571900     -2.231200      0.592300
H        0.021100      1.910100     -0.390000
O        1.216300     -0.533100     -0.348000
C        2.295800      0.105100      0.160100
O        2.243600      0.955700      1.022400
C        3.564400     -0.393200     -0.495000
H        4.423800      0.115600     -0.057000
H        3.529600     -0.202800     -1.572800
H        3.660800     -1.475300     -0.358700

24
ax B3LYP/6-31G*
C       -0.127900      0.000000     -0.734700
C       -2.207000     -1.268900     -0.108100
C       -2.207000      1.268900     -0.108100
C       -2.780000      0.000000      0.542700
C       -0.668100      1.273300     -0.076000
C       -0.668100     -1.273300     -0.076000
H       -2.552900     -1.328900     -1.151000
H       -2.552900      1.328900     -1.150900
H       -2.532600     -0.000000      1.613900
H       -0.315900      1.321200      0.958900
H       -0.315900     -1.321200      0.958900
H       -0.433500      0.000000     -1.788100
H       -2.588400     -2.164500      0.397200
H       -2.588400      2.164500      0.397300
H       -3.875100      0.000000      0.472400
H       -0.272900      2.151400     -0.601700
H       -0.272900     -2.151400     -0.601700
O        1.326000      0.000000     -0.857300
C        2.113100     -0.000000      0.240300
O        1.718800     -0.000000      1.387500
C        3.571600      0.000000     -0.166700
H        3.792800     -0.881800     -0.777000
H        4.197100     -0.000000      0.726600
H        3.792800      0.881800     -0.777000

24
eq-g B3LYP/6-31G*
C        0.115400      0.087100     -0.889600
C        1.566600      1.127700      0.930400
C        2.039700     -1.235400      0.135000
C        2.651000      0.071100      0.665600
C        1.181500     -0.986800     -1.116100
C        0.711100      1.380500     -0.320800
H        2.021900      2.068400      1.264100
H        2.829100     -1.961300     -0.096100
H        3.223500     -0.123400      1.581400
H        0.698900     -1.913400     -1.448800
H       -0.097300      2.090300     -0.115800
H       -0.429700      0.301500     -1.812600
H        0.918400      0.784900      1.747900
H        1.413000     -1.687400      0.914800
H        3.366700      0.463500     -0.072800
H        1.822300     -0.646200     -1.941600
H        1.333000      1.830400     -1.108200
O       -0.842100     -0.477900      0.057700
C       -2.109300     -0.006600      0.012300
O       -2.491800      0.850400     -0.755100
C       -2.972300     -0.698900      1.043700
H       -3.993200     -0.321700      0.975300
H       -2.576100     -0.517100      2.048300
H       -2.961900     -1.781400      0.880500

24
eq-a B3LYP-D3/6-31G*
C       -0.089600     -0.188900      0.205300
C       -2.042000      1.377000     -0.098800
C       -2.436800     -1.059000      0.480500
C       -2.980100      0.171200     -0.263500
C       -1.005400     -1.397000      0.032000
C       -0.610600      1.037400     -0.545800
H       -2.027400      1.683400      0.957300
H       -2.439900     -0.857500      1.561800
H       -3.076700     -0.067800     -1.332800
H       -1.004600     -1.685700     -1.028000
H       -0.597400      0.813100     -1.621500
H        0.022200      0.056500      1.267700
H       -2.415700      2.236600     -0.668000
H       -3.090400     -1.925100      0.321800
H       -3.986300      0.418900      0.096900
H       -0.604900     -2.246600      0.597400
H        0.065500      1.880400     -0.372700
O        1.214600     -0.577900     -0.304500
C        2.285300      0.110100      0.152800
O        2.223100      1.018300      0.953700
C        3.556900     -0.414600     -0.474200
H        4.411600      0.133700     -0.076500
H        3.510900     -0.297100     -1.562000
H        3.665300     -1.483900     -0.265900

24
ax B3LYP-D3/6-31G*
C       -0.127500      0.000000     -0.740800
C       -2.202300     -1.267900     -0.109100
C       -2.202300      1.267900     -0.109100
C       -2.769200      0.000000      0.549300
C       -0.664100      1.272000     -0.078100
C       -0.664100     -1.272000     -0.078100
H       -2.548900     -1.319300     -1.152200
H       -2.548900      1.319300     -1.152200
H       -2.505400     -0.000000      1.616600
H       -0.311200      1.311300      0.956700
H       -0.311200     -1.311300      0.956700
H       -0.436600      0.000000     -1.793200
H       -2.584700     -2.165200      0.392100
H       -2.584700      2.165200      0.392100
H       -3.864800      0.000000      0.492700
H       -0.264100      2.149800     -0.600100
H       -0.264100     -2.149800     -0.600100
O        1.325300      0.000000     -0.861500
C        2.104800     -0.000000      0.241100
O        1.703400     -0.000000      1.385900
C        3.564400      0.000000     -0.159000
H        3.785300     -0.882000     -0.769000
H        4.185900     -0.000000      0.737100
H        3.785300      0.882000     -0.769000

24
eq-g B3LYP-D3/6-31G*
C        0.129800      0.070200     -0.928400
C        1.481000      1.133400      0.942300
C        2.032300     -1.215200      0.161600
C        2.597700      0.101600      0.717000
C        1.225600     -0.977500     -1.125200
C        0.679500      1.376600     -0.345300
H        1.899200      2.080100      1.305600
H        2.841800     -1.929500     -0.033200
H        3.140300     -0.083300      1.652600
H        0.775200     -1.911000     -1.482200
H       -0.150400      2.069900     -0.177400
H       -0.400600      0.269300     -1.864300
H        0.801300      0.766200      1.722700
H        1.375200     -1.673300      0.911800
H        3.329400      0.511300      0.004300
H        1.892600     -0.614600     -1.919700
H        1.329200      1.831500     -1.106500
O       -0.826400     -0.522500      0.002400
C       -2.079000     -0.014500      0.008600
O       -2.453800      0.887700     -0.709400
C       -2.932700     -0.727800      1.032400
H       -3.950200     -0.337700      0.993000
H       -2.514500     -0.576600      2.033300
H       -2.933300     -1.805100      0.838300

24
eq-a wB97xD/6-31G*
C       -0.083800     -0.181500      0.191200
C       -2.041100      1.369600     -0.096200
C       -2.418200     -1.059700      0.485200
C       -2.972500      0.163600     -0.251700
C       -0.994400     -1.390400      0.024700
C       -0.617100      1.037700     -0.555400
H       -2.018300      1.676800      0.958500
H       -2.412600     -0.858700      1.565600
H       -3.078700     -0.075700     -1.319100
H       -1.003400     -1.679300     -1.034700
H       -0.614100      0.813800     -1.630700
H        0.030400      0.064800      1.252700
H       -2.423500      2.225100     -0.663500
H       -3.068400     -1.927700      0.330700
H       -3.974300      0.407100      0.119900
H       -0.588000     -2.237300      0.588100
H        0.051800      1.887400     -0.389000
O        1.209400     -0.558300     -0.320900
C        2.275300      0.105700      0.156800
O        2.213300      0.984600      0.983900
C        3.545600     -0.399000     -0.480000
H        4.399700      0.125800     -0.052700
H        3.509500     -0.232500     -1.560700
H        3.645600     -1.475800     -0.316700

24
ax wB97xD/6-31G*
C       -0.123000      0.000000     -0.730200
C       -2.193800     -1.263800     -0.112000
C       -2.193800      1.263800     -0.112000
C       -2.763500     -0.000000      0.540300
C       -0.660800      1.268300     -0.070400
C       -0.660800     -1.268300     -0.070400
H       -2.533100     -1.315900     -1.156500
H       -2.533100      1.316000     -1.156500
H       -2.508300     -0.000000      1.608800
H       -0.316600      1.308900      0.967200
H       -0.316600     -1.308900      0.967100
H       -0.437800      0.000000     -1.780600
H       -2.578600     -2.159200      0.388300
H       -2.578600      2.159200      0.388300
H       -3.857400     -0.000000      0.473500
H       -0.261100      2.146200     -0.590600
H       -0.261100     -2.146200     -0.590700
O        1.316600      0.000000     -0.854500
C        2.097100      0.000000      0.236900
O        1.701300     -0.000000      1.379200
C        3.552200      0.000000     -0.165100
H        3.771600     -0.881900     -0.773800
H        4.175100     -0.000000      0.729200
H        3.771600      0.881900     -0.773800

24
eq-g wB97xD/6-31G*
C        0.119400      0.068600     -0.911700
C        1.496700      1.131500      0.932600
C        2.028000     -1.215000      0.157700
C        2.603000      0.097800      0.698800
C        1.208000     -0.980000     -1.115200
C        0.682300      1.370600     -0.342000
H        1.924800      2.077800      1.281600
H        2.833500     -1.929100     -0.047700
H        3.154000     -0.085500      1.628300
H        0.752700     -1.913400     -1.463600
H       -0.138400      2.072700     -0.166900
H       -0.412100      0.268200     -1.846100
H        0.828200      0.773700      1.726100
H        1.383300     -1.670900      0.919200
H        3.327000      0.501400     -0.023900
H        1.866600     -0.621800     -1.917700
H        1.325300      1.817200     -1.112500
O       -0.827300     -0.508700      0.017700
C       -2.076100     -0.014800      0.008800
O       -2.453200      0.864000     -0.730000
C       -2.929500     -0.707200      1.041500
H       -3.948600     -0.325300      0.986300
H       -2.519600     -0.528300      2.040000
H       -2.922900     -1.787600      0.872200

24
eq-a M06-2X/6-31G*
C       -0.083800     -0.199700      0.204500
C       -2.016300      1.374200     -0.092500
C       -2.428000     -1.047700      0.478600
C       -2.959700      0.181000     -0.264400
C       -1.007300     -1.395400      0.024400
C       -0.595400      1.025100     -0.546100
H       -1.994600      1.668800      0.965600
H       -2.422800     -0.841500      1.557800
H       -3.049800     -0.056200     -1.333400
H       -1.012100     -1.671700     -1.038300
H       -0.592400      0.793200     -1.619900
H        0.022100      0.044600      1.268400
H       -2.384200      2.240000     -0.652500
H       -3.088900     -1.906900      0.324800
H       -3.964000      0.434500      0.091500
H       -0.612300     -2.251400      0.581300
H        0.086800      1.863900     -0.380200
O        1.207900     -0.593200     -0.294400
C        2.265400      0.110300      0.149300
O        2.185200      1.028500      0.927300
C        3.544900     -0.409900     -0.454600
H        4.385800      0.162700     -0.066800
H        3.499500     -0.322200     -1.543000
H        3.664200     -1.468900     -0.213400

24
ax M06-2X/6-31G*
C       -0.121400      0.000000     -0.732900
C       -2.186200     -1.262100     -0.113800
C       -2.186200      1.262100     -0.113800
C       -2.753000      0.000000      0.542700
C       -0.654000      1.266100     -0.066900
C       -0.654000     -1.266100     -0.066900
H       -2.520800     -1.305600     -1.159800
H       -2.520800      1.305600     -1.159800
H       -2.488300     -0.000000      1.608600
H       -0.312500      1.297600      0.972000
H       -0.312500     -1.297600      0.972000
H       -0.448400      0.000000     -1.780200
H       -2.574900     -2.159000      0.379300
H       -2.574900      2.159000      0.379300
H       -3.846800      0.000000      0.484200
H       -0.249100      2.144200     -0.582100
H       -0.249100     -2.144200     -0.582100
O        1.315600      0.000000     -0.864600
C        2.087400      0.000000      0.234700
O        1.676000     -0.000000      1.369100
C        3.546300      0.000000     -0.150500
H        3.767900     -0.881700     -0.757000
H        4.156700     -0.000000      0.751000
H        3.767900      0.881700     -0.757000

24
eq-g M06-2X/6-31G*
C        0.125200      0.052900     -0.926100
C        1.453500      1.135600      0.932900
C        2.021100     -1.203700      0.178800
C        2.576500      0.117500      0.717400
C        1.229000     -0.981400     -1.113000
C        0.664500      1.365200     -0.358700
H        1.859700      2.085900      1.294700
H        2.832400     -1.917100     -0.000600
H        3.121600     -0.052600      1.652100
H        0.789800     -1.919100     -1.468900
H       -0.167400      2.058600     -0.204800
H       -0.406500      0.238300     -1.863800
H        0.772800      0.763200      1.709200
H        1.358600     -1.651700      0.929400
H        3.299700      0.526300     -0.002700
H        1.900200     -0.614800     -1.900600
H        1.320800      1.811200     -1.117800
O       -0.814900     -0.531600      0.003500
C       -2.057700     -0.016600      0.008000
O       -2.417400      0.879800     -0.714000
C       -2.921300     -0.712200      1.029300
H       -3.930400     -0.305700      0.985700
H       -2.500100     -0.563900      2.027100
H       -2.936100     -1.787000      0.833400

24
eq-a wB97xV/6-31G*
C        0.178149     -0.164548     -0.301430
C        0.748356      1.017089      1.845039
C        0.639984     -1.508837      1.771750
C        0.417668     -0.257775      2.632695
C       -0.166668     -1.435523      0.467569
C       -0.057498      1.088627      0.540038
H        1.823759      1.029890      1.608199
H        1.711294     -1.598368      1.532483
H       -0.635121     -0.222321      2.954312
H       -1.243757     -1.426262      0.692897
H       -1.132889      1.155324      0.766239
H        1.223281     -0.189653     -0.637212
H        0.550262      1.908452      2.454691
H        0.365006     -2.413785      2.329392
H        1.027356     -0.311380      3.544700
H        0.025701     -2.312043     -0.165018
H        0.219489      1.975431     -0.042403
O       -0.668073     -0.147690     -1.474597
C       -0.233657      0.589059     -2.517609
O        0.802649      1.215146     -2.520813
C       -1.214175      0.518506     -3.664779
H       -0.830404      1.098548     -4.506344
H       -2.184303      0.916644     -3.346826
H       -1.366407     -0.524532     -3.962971

24
ax wB97xV/6-31G*
C        0.257559     -0.293603     -0.581800
C        1.912348     -0.102901      1.288276
C        0.084563     -1.851494      1.371633
C        0.969136     -0.905361      2.195509
C       -0.708668     -1.079670      0.306112
C        1.125812      0.675450      0.222423
H        2.616277     -0.793013      0.796083
H        0.719475     -2.607686      0.882698
H        0.327839     -0.208233      2.756564
H       -1.404681     -0.383339      0.788200
H        0.483911      1.423571      0.701928
H        0.918740     -1.008898     -1.090831
H        2.517763      0.592967      1.883845
H       -0.607728     -2.396896      2.026411
H        1.547550     -1.474554      2.935756
H       -1.297070     -1.767303     -0.316740
H        1.807886      1.203058     -0.458317
O       -0.406455      0.345753     -1.701428
C       -1.320858      1.308972     -1.478294
O       -1.655473      1.714226     -0.386951
C       -1.874700      1.814748     -2.791533
H       -1.061589      2.204727     -3.413626
H       -2.608110      2.599701     -2.596564
H       -2.343527      0.989780     -3.339352

24
eq-g wB97xV/6-31G*
C        0.481318     -0.588012     -0.731832
C        1.038982      0.744049      1.352009
C       -0.360234     -1.356595      1.533810
C        0.692887     -0.474657      2.218565
C        0.103153     -1.787408      0.135234
C        1.508896      0.313969     -0.043832
H        1.815782      1.351250      1.835727
H       -0.573514     -2.244065      2.144682
H        0.333581     -0.151287      3.204970
H       -0.676095     -2.370815     -0.372515
H        1.713868      1.180379     -0.683960
H        0.853714     -0.907648     -1.711568
H        0.149691      1.383969      1.253210
H       -1.301564     -0.796294      1.441646
H        1.606062     -1.066775      2.391733
H        0.990681     -2.432685      0.219525
H        2.448333     -0.253932      0.039620
O       -0.751102      0.149692     -0.948190
C       -0.780687      0.971720     -2.016799
O        0.141298      1.113606     -2.788459
C       -2.113113      1.678115     -2.108741
H       -2.128449      2.309949     -2.998983
H       -2.269187      2.290227     -1.213130
H       -2.924300      0.943250     -2.152722

24
eq-a MP2/6-31G*
C       -0.090000     -0.186200      0.197100
C       -2.031300      1.369300     -0.102000
C       -2.421300     -1.048500      0.490600
C       -2.965200      0.168800     -0.258400
C       -1.000800     -1.389600      0.033400
C       -0.610200      1.027500     -0.557100
H       -2.009400      1.677500      0.952000
H       -2.414800     -0.836600      1.568400
H       -3.062600     -0.077100     -1.324500
H       -1.007100     -1.678600     -1.025300
H       -0.605800      0.790800     -1.629200
H        0.034100      0.062900      1.257400
H       -2.408300      2.227300     -0.670400
H       -3.077000     -1.914700      0.345800
H       -3.970200      0.418200      0.101800
H       -0.595300     -2.236500      0.598300
H        0.066900      1.872500     -0.397600
O        1.208300     -0.582000     -0.325900
C        2.275800      0.107700      0.153800
O        2.199900      1.007200      0.975000
C        3.547600     -0.401500     -0.471100
H        4.394000      0.149800     -0.063500
H        3.502800     -0.272700     -1.555200
H        3.659500     -1.469000     -0.268100

24
ax MP2/6-31G*
C        0.131500      0.000000     -0.736700
C        2.189900      1.260800     -0.110900
C        2.189900     -1.260800     -0.110900
C        2.751400     -0.000000      0.548300
C        0.658500     -1.265900     -0.074400
C        0.658500      1.265900     -0.074400
H        2.533000      1.307700     -1.153700
H        2.533000     -1.307600     -1.153700
H        2.483300     -0.000000      1.613100
H        0.308900     -1.303000      0.960700
H        0.308900      1.303000      0.960700
H        0.448100      0.000000     -1.787300
H        2.575300      2.158400      0.386200
H        2.575300     -2.158400      0.386200
H        3.846700     -0.000000      0.496100
H        0.256600     -2.142000     -0.596900
H        0.256600      2.142000     -0.596900
O       -1.321300      0.000000     -0.874200
C       -2.095000     -0.000000      0.239100
O       -1.682500     -0.000000      1.388300
C       -3.550000      0.000000     -0.155000
H       -3.769600      0.882000     -0.761000
H       -4.164600     -0.000000      0.744500
H       -3.769600     -0.882000     -0.761100

24
eq-g MP2/6-31G*
C        0.130000      0.090600     -0.918800
C        1.473300      1.109500      0.958400
C        2.015900     -1.214300      0.136700
C        2.581800      0.085300      0.710600
C        1.216600     -0.950000     -1.140100
C        0.679000      1.379400     -0.319600
H        1.896700      2.046900      1.337700
H        2.825300     -1.923800     -0.072200
H        3.127500     -0.116900      1.639900
H        0.761100     -1.872900     -1.516300
H       -0.148700      2.073200     -0.141300
H       -0.415600      0.301600     -1.843900
H        0.795300      0.731600      1.732900
H        1.361100     -1.686900      0.877900
H        3.310000      0.506500      0.003200
H        1.885500     -0.575000     -1.926600
H        1.331800      1.847100     -1.069500
O       -0.806500     -0.519400      0.019900
C       -2.069100     -0.018000      0.009900
O       -2.444700      0.882000     -0.723500
C       -2.920600     -0.732600      1.025700
H       -3.935700     -0.339600      0.983900
H       -2.503200     -0.585900      2.024900
H       -2.922300     -1.805600      0.820700

24
eq-a HF/6-311+G**
C       -0.084200     -0.154500      0.193800
C       -2.072300      1.359300     -0.086400
C       -2.403600     -1.082000      0.473300
C       -2.981800      0.138800     -0.246900
C       -0.971400     -1.377800      0.018400
C       -0.641100      1.058200     -0.542300
H       -2.060400      1.666700      0.958600
H       -2.411800     -0.903100      1.548100
H       -3.094900     -0.089000     -1.306400
H       -0.966900     -1.665100     -1.031100
H       -0.630100      0.848300     -1.610700
H        0.024300      0.077300      1.245800
H       -2.465400      2.200100     -0.650700
H       -3.028500     -1.953600      0.300700
H       -3.976000      0.360000      0.132300
H       -0.555200     -2.210100      0.578300
H        0.000200      1.916100     -0.371200
O        1.206500     -0.500100     -0.318300
C        2.282400      0.103500      0.157900
O        2.258200      0.932300      1.005300
C        3.532600     -0.399400     -0.510200
H        4.393500      0.102600     -0.093600
H        3.472300     -0.213900     -1.576900
H        3.616800     -1.470500     -0.365000

24
ax HF/6-311+G**
C       -0.123800      0.000000     -0.709100
C       -2.200800     -1.264000     -0.115100
C       -2.200800      1.264000     -0.115100
C       -2.780700     -0.000000      0.525200
C       -0.668900      1.268700     -0.060700
C       -0.668900     -1.268700     -0.060700
H       -2.530100     -1.326000     -1.152200
H       -2.530100      1.326000     -1.152200
H       -2.552800     -0.000000      1.590100
H       -0.338100      1.325800      0.969500
H       -0.338100     -1.325800      0.969500
H       -0.419100      0.000000     -1.752300
H       -2.584200     -2.149200      0.384100
H       -2.584200      2.149200      0.384100
H       -3.864000     -0.000000      0.436500
H       -0.273700      2.136700     -0.582200
H       -0.273700     -2.136700     -0.582200
O        1.308100      0.000000     -0.815200
C        2.111100      0.000000      0.234100
O        1.750000     -0.000000      1.363300
C        3.554000      0.000000     -0.194000
H        3.752600     -0.875800     -0.801600
H        4.190500      0.000000      0.678800
H        3.752600      0.875800     -0.801700

24
eq-g HF/6-311+G**
C        0.109800      0.099700     -0.886800
C        1.573900      1.118200      0.924800
C        2.014000     -1.240700      0.133900
C        2.640800      0.052800      0.660300
C        1.160400     -0.981200     -1.110500
C        0.720000      1.379100     -0.319400
H        2.039500      2.046000      1.246100
H        2.788600     -1.965600     -0.101900
H        3.202700     -0.147400      1.568900
H        0.671200     -1.893300     -1.438600
H       -0.068100      2.093900     -0.109000
H       -0.407800      0.317400     -1.809900
H        0.934200      0.791300      1.741500
H        1.394100     -1.684300      0.909000
H        3.355400      0.431700     -0.070600
H        1.799800     -0.651300     -1.927700
H        1.339100      1.817700     -1.100500
O       -0.849800     -0.443400      0.034000
C       -2.095700     -0.002200      0.013700
O       -2.490900      0.836900     -0.724700
C       -2.941800     -0.703500      1.040800
H       -3.952900     -0.325800      0.997200
H       -2.524600     -0.539300      2.028200
H       -2.932800     -1.771100      0.851300

24
eq-a B3LYP/6-311+G**
C       -0.090900     -0.154200      0.175900
C       -2.087000      1.364700     -0.090000
C       -2.413300     -1.082500      0.486400
C       -3.000000      0.139200     -0.235400
C       -0.980600     -1.382800      0.017400
C       -0.654700      1.061500     -0.559200
H       -2.065100      1.679100      0.961100
H       -2.410400     -0.896600      1.568100
H       -3.124200     -0.095400     -1.300500
H       -0.988200     -1.677300     -1.038700
H       -0.653000      0.848000     -1.635000
H        0.043200      0.086900      1.233600
H       -2.488600      2.210300     -0.656600
H       -3.044800     -1.961400      0.325600
H       -3.998500      0.363200      0.153300
H       -0.555100     -2.218900      0.580100
H       -0.004800      1.924500     -0.393800
O        1.217400     -0.504100     -0.363300
C        2.304700      0.097300      0.166900
O        2.262200      0.901400      1.067200
C        3.563900     -0.372100     -0.518800
H        4.430100      0.068400     -0.029400
H        3.543100     -0.074400     -1.570000
H        3.626900     -1.461800     -0.488500

24
ax B3LYP/6-311+G**
C       -0.132500      0.000000     -0.725700
C       -2.209800     -1.268100     -0.109800
C       -2.209800      1.268100     -0.109700
C       -2.786300     -0.000000      0.536600
C       -0.671800      1.272800     -0.070600
C       -0.671800     -1.272800     -0.070600
H       -2.551100     -1.330500     -1.151500
H       -2.551100      1.330600     -1.151500
H       -2.547400     -0.000000      1.607400
H       -0.326800      1.324500      0.964400
H       -0.326800     -1.324500      0.964400
H       -0.432800      0.000000     -1.778000
H       -2.591400     -2.161000      0.394700
H       -2.591400      2.160900      0.394700
H       -3.878200     -0.000000      0.458600
H       -0.277300      2.148100     -0.596400
H       -0.277300     -2.148100     -0.596400
O        1.325800      0.000000     -0.849500
C        2.123000     -0.000000      0.238800
O        1.732700     -0.000000      1.382100
C        3.575500      0.000000     -0.174800
H        3.790200     -0.880300     -0.784900
H        4.204900     -0.000000      0.712700
H        3.790200      0.880400     -0.784800

24
eq-g B3LYP/6-311+G**
C        0.114400      0.098500     -0.875600
C        1.604500      1.122400      0.924000
C        2.038500     -1.244400      0.126300
C        2.672600      0.055500      0.642400
C        1.161700     -0.989800     -1.108900
C        0.728800      1.382600     -0.310500
H        2.074300      2.057500      1.244700
H        2.814600     -1.976300     -0.118400
H        3.256500     -0.142800      1.546900
H        0.662400     -1.908800     -1.429500
H       -0.066900      2.098600     -0.089900
H       -0.429700      0.318900     -1.794800
H        0.971500      0.789800      1.754400
H        1.425200     -1.689000      0.917500
H        3.378600      0.438100     -0.106800
H        1.791600     -0.662600     -1.945400
H        1.338200      1.829300     -1.106200
O       -0.852500     -0.451000      0.076900
C       -2.125100     -0.004800      0.013100
O       -2.514100      0.821700     -0.777100
C       -2.983300     -0.680900      1.054100
H       -4.006400     -0.320200      0.971800
H       -2.593800     -0.468600      2.052600
H       -2.956100     -1.764100      0.916000

24
eq-a B3LYP-D3/6-311+G**
C       -0.093600     -0.180800      0.201100
C       -2.051100      1.374200     -0.097400
C       -2.432600     -1.062600      0.480200
C       -2.984000      0.165600     -0.258600
C       -1.001300     -1.392500      0.028900
C       -0.620400      1.041500     -0.548500
H       -2.035100      1.682300      0.955700
H       -2.436200     -0.865700      1.559900
H       -3.085900     -0.071600     -1.325400
H       -1.000300     -1.681400     -1.028600
H       -0.610300      0.816500     -1.621900
H        0.019400      0.062300      1.261700
H       -2.428700      2.229300     -0.665900
H       -3.080000     -1.929800      0.319400
H       -3.986600      0.408300      0.107100
H       -0.596100     -2.236400      0.594500
H        0.048800      1.887800     -0.379000
O        1.215800     -0.561200     -0.311200
C        2.292500      0.105400      0.157100
O        2.236900      0.986900      0.981000
C        3.556400     -0.402900     -0.490200
H        4.415700      0.107900     -0.060600
H        3.514600     -0.220600     -1.566700
H        3.644300     -1.481400     -0.343500

24
ax B3LYP-D3/6-311+G**
C       -0.131800      0.000000     -0.733200
C       -2.204600     -1.267100     -0.110400
C       -2.204600      1.267100     -0.110400
C       -2.774200     -0.000000      0.544200
C       -0.667200      1.271500     -0.073500
C       -0.667200     -1.271500     -0.073500
H       -2.547400     -1.320700     -1.152100
H       -2.547400      1.320700     -1.152100
H       -2.517800     -0.000000      1.610900
H       -0.320500      1.314000      0.961000
H       -0.320500     -1.314000      0.961000
H       -0.435700      0.000000     -1.784500
H       -2.586700     -2.161700      0.390100
H       -2.586700      2.161600      0.390100
H       -3.867000     -0.000000      0.481100
H       -0.268200      2.146400     -0.595700
H       -0.268200     -2.146400     -0.595700
O        1.325200      0.000000     -0.854600
C        2.113500     -0.000000      0.239600
O        1.714500     -0.000000      1.380000
C        3.567900      0.000000     -0.165200
H        3.782900     -0.880600     -0.774700
H        4.192000     -0.000000      0.726000
H        3.782900      0.880600     -0.774600

24
eq-g B3LYP-D3/6-311+G**
C        0.129600      0.076000     -0.919200
C        1.508000      1.130700      0.937400
C        2.033500     -1.220800      0.156500
C        2.614500      0.092500      0.700400
C        1.212600     -0.981500     -1.119300
C        0.690600      1.376700     -0.338500
H        1.935900      2.074000      1.290100
H        2.834100     -1.938400     -0.047800
H        3.165700     -0.093200      1.627700
H        0.750300     -1.909700     -1.466800
H       -0.131000      2.073700     -0.159800
H       -0.398700      0.278300     -1.852800
H        0.840000      0.771500      1.728400
H        1.386800     -1.673000      0.916100
H        3.338800      0.494900     -0.020600
H        1.871600     -0.629100     -1.921900
H        1.330200      1.828900     -1.106300
O       -0.835800     -0.506400      0.014100
C       -2.091000     -0.012500      0.010100
O       -2.467700      0.873700     -0.719200
C       -2.943200     -0.717300      1.036000
H       -3.961700     -0.338100      0.985600
H       -2.531300     -0.547000      2.033600
H       -2.931100     -1.794300      0.855700

24
eq-a wB97xD/6-311+G**
C       -0.087500     -0.177400      0.189000
C       -2.044500      1.367700     -0.094200
C       -2.415600     -1.060800      0.482800
C       -2.973100      0.161900     -0.248800
C       -0.992800     -1.386900      0.021200
C       -0.622100      1.039500     -0.556000
H       -2.020100      1.674600      0.959000
H       -2.410400     -0.864000      1.562400
H       -3.082500     -0.074900     -1.314900
H       -1.001000     -1.674500     -1.036900
H       -0.621600      0.815000     -1.629700
H        0.025100      0.066800      1.249900
H       -2.428200      2.221700     -0.659100
H       -3.062400     -1.928500      0.326500
H       -3.972500      0.402700      0.125200
H       -0.584200     -2.231100      0.583400
H        0.043100      1.890500     -0.392200
O        1.209900     -0.548900     -0.321200
C        2.279600      0.101300      0.160300
O        2.222000      0.961800      1.000300
C        3.543000     -0.389500     -0.491700
H        4.401900      0.091500     -0.028600
H        3.517100     -0.153300     -1.557800
H        3.618200     -1.474000     -0.395800

24
ax wB97xD/6-311+G**
C       -0.126600      0.000000     -0.722700
C       -2.194900     -1.262500     -0.113500
C       -2.194900      1.262500     -0.113500
C       -2.766500     -0.000000      0.535500
C       -0.663600      1.267500     -0.065900
C       -0.663600     -1.267500     -0.065900
H       -2.530300     -1.315600     -1.157500
H       -2.530300      1.315600     -1.157500
H       -2.516300     -0.000000      1.603600
H       -0.325400      1.310300      0.972100
H       -0.325400     -1.310300      0.972100
H       -0.438000      0.000000     -1.772400
H       -2.580700     -2.156200      0.384700
H       -2.580700      2.156200      0.384700
H       -3.858300     -0.000000      0.465000
H       -0.263700      2.143500     -0.585300
H       -0.263800     -2.143500     -0.585300
O        1.315500      0.000000     -0.847700
C        2.104000     -0.000000      0.235500
O        1.711500     -0.000000      1.373900
C        3.553500      0.000000     -0.171400
H        3.767100     -0.880800     -0.780200
H        4.179700     -0.000000      0.718100
H        3.767100      0.880800     -0.780200

24
eq-g wB97xD/6-311+G**
C        0.119600      0.070500     -0.904500
C        1.516800      1.131100      0.925700
C        2.028900     -1.217600      0.157400
C        2.615500      0.093600      0.684800
C        1.198300     -0.985500     -1.107000
C        0.690000      1.369200     -0.339400
H        1.950600      2.075900      1.265600
H        2.826700     -1.935900     -0.052500
H        3.174800     -0.087200      1.607500
H        0.734500     -1.915700     -1.446200
H       -0.124200      2.074500     -0.158000
H       -0.409100      0.270600     -1.838400
H        0.857900      0.779500      1.727800
H        1.391800     -1.665700      0.927600
H        3.332600      0.490200     -0.046200
H        1.850200     -0.636800     -1.916900
H        1.324700      1.812100     -1.116600
O       -0.835200     -0.496500      0.026300
C       -2.085800     -0.015100      0.008500
O       -2.464800      0.846500     -0.742200
C       -2.935200     -0.693200      1.048500
H       -3.963800     -0.350600      0.958300
H       -2.552100     -0.453400      2.042900
H       -2.884200     -1.776600      0.927500

24
eq-a M06-2X/6-311+G**
C       -0.087900     -0.194300      0.202800
C       -2.021600      1.372900     -0.091300
C       -2.425800     -1.049800      0.478400
C       -2.962400      0.178000     -0.261700
C       -1.005000     -1.392600      0.021700
C       -0.601500      1.027200     -0.549100
H       -1.997800      1.667600      0.964500
H       -2.420600     -0.846600      1.556000
H       -3.055700     -0.057600     -1.328600
H       -1.009600     -1.668200     -1.039000
H       -0.602100      0.793300     -1.620300
H        0.016200      0.048200      1.265200
H       -2.391400      2.235400     -0.650500
H       -3.082400     -1.909100      0.322600
H       -3.963600      0.428600      0.098000
H       -0.607200     -2.244200      0.578900
H        0.075600      1.868100     -0.386600
O        1.208600     -0.582900     -0.294500
C        2.270800      0.107400      0.152200
O        2.196800      1.009500      0.943000
C        3.543400     -0.403600     -0.466000
H        4.388100      0.146000     -0.059300
H        3.497000     -0.275900     -1.548500
H        3.648900     -1.469800     -0.262500

24
ax M06-2X/6-311+G**
C       -0.125600      0.000000     -0.724400
C       -2.189200     -1.261800     -0.116400
C       -2.189200      1.261800     -0.116400
C       -2.758800      0.000000      0.537300
C       -0.657400      1.265900     -0.060800
C       -0.657400     -1.265900     -0.060800
H       -2.518300     -1.306500     -1.161900
H       -2.518300      1.306500     -1.161900
H       -2.499600     -0.000000      1.602300
H       -0.325000      1.298900      0.979100
H       -0.325000     -1.298900      0.979100
H       -0.448000      0.000000     -1.770500
H       -2.578400     -2.156200      0.375500
H       -2.578400      2.156200      0.375600
H       -3.849900      0.000000      0.472900
H       -0.251900      2.142100     -0.574200
H       -0.251900     -2.142100     -0.574200
O        1.314500      0.000000     -0.856900
C        2.096100      0.000000      0.233200
O        1.691100     -0.000000      1.365200
C        3.549500      0.000000     -0.160100
H        3.764000     -0.880500     -0.767000
H        4.164600     -0.000000      0.735800
H        3.764000      0.880500     -0.767000

24
eq-g M06-2X/6-311+G**
C        0.126000      0.056300     -0.921800
C        1.470800      1.134200      0.929800
C        2.021200     -1.207400      0.177900
C        2.588300      0.112300      0.706700
C        1.221500     -0.985000     -1.108400
C        0.671900      1.365100     -0.355200
H        1.882500      2.082300      1.284200
H        2.825500     -1.924000     -0.005900
H        3.138400     -0.057500      1.635900
H        0.774300     -1.918900     -1.457500
H       -0.153900      2.061200     -0.195000
H       -0.400600      0.243500     -1.859400
H        0.798200      0.766100      1.712100
H        1.364100     -1.647900      0.934600
H        3.305800      0.515300     -0.019200
H        1.888400     -0.625900     -1.900100
H        1.322100      1.807800     -1.118500
O       -0.823100     -0.522000      0.006100
C       -2.066200     -0.014700      0.009300
O       -2.427300      0.873900     -0.714900
C       -2.927300     -0.707300      1.030400
H       -3.936300     -0.306500      0.983200
H       -2.506800     -0.550300      2.024900
H       -2.934400     -1.780800      0.839100

24
eq-a wB97xV/6-311+G**
C        0.178812     -0.159679     -0.297063
C        0.744805      1.016380      1.848030
C        0.640636     -1.507028      1.768927
C        0.418599     -0.259652      2.632180
C       -0.164887     -1.431582      0.465872
C       -0.061756      1.089495      0.545205
H        1.818537      1.033892      1.610736
H        1.710662     -1.596789      1.530593
H       -0.631961     -0.226720      2.956498
H       -1.240870     -1.425617      0.689601
H       -1.135799      1.150645      0.772952
H        1.223501     -0.183276     -0.630435
H        0.544529      1.904427      2.458507
H        0.365559     -2.411835      2.323180
H        1.029435     -0.314201      3.541229
H        0.030929     -2.303906     -0.168354
H        0.211160      1.979452     -0.031487
O       -0.662866     -0.140077     -1.476008
C       -0.229902      0.581809     -2.527097
O        0.811891      1.191716     -2.539666
C       -1.215003      0.518080     -3.665772
H       -0.826628      1.082433     -4.513561
H       -2.173416      0.935999     -3.343948
H       -1.385967     -0.523967     -3.950120

24
ax wB97xV/6-311+G**
C        0.254289     -0.289207     -0.572911
C        1.912452     -0.104930      1.287512
C        0.086682     -1.851811      1.370235
C        0.973642     -0.910395      2.193664
C       -0.710212     -1.076425      0.311991
C        1.123070      0.677809      0.228932
H        2.614539     -0.791508      0.790968
H        0.718195     -2.605983      0.877021
H        0.335536     -0.216622      2.759643
H       -1.404558     -0.385198      0.800993
H        0.486298      1.424088      0.715291
H        0.913328     -1.002083     -1.084496
H        2.518513      0.587777      1.882712
H       -0.602642     -2.398283      2.024161
H        1.553747     -1.481782      2.928270
H       -1.298455     -1.761711     -0.310660
H        1.802913      1.205709     -0.451123
O       -0.410434      0.351020     -1.695446
C       -1.325829      1.313865     -1.486239
O       -1.661443      1.719492     -0.399571
C       -1.874196      1.813497     -2.799611
H       -1.058308      2.196406     -3.419187
H       -2.605050      2.599849     -2.610759
H       -2.342076      0.986427     -3.341388

24
eq-g wB97xV/6-311+G**
C        0.481308     -0.578913     -0.726524
C        1.045075      0.738572      1.365603
C       -0.357862     -1.355486      1.537587
C        0.701085     -0.484596      2.223526
C        0.096969     -1.777351      0.135363
C        1.506496      0.320259     -0.035206
H        1.825201      1.339117      1.848150
H       -0.571594     -2.245795      2.140889
H        0.348644     -0.168221      3.212623
H       -0.684669     -2.352798     -0.373855
H        1.710628      1.190689     -0.667441
H        0.857895     -0.900251     -1.702283
H        0.158003      1.380895      1.279147
H       -1.296203     -0.791341      1.455966
H        1.612039     -1.080218      2.387367
H        0.980384     -2.426752      0.211896
H        2.445042     -0.247523      0.038354
O       -0.749099      0.163070     -0.954618
C       -0.788506      0.970503     -2.030550
O        0.126744      1.101077     -2.806866
C       -2.117694      1.674935     -2.125303
H       -2.137968      2.293267     -3.022710
H       -2.265605      2.297649     -1.237880
H       -2.926314      0.939213     -2.153236

24
eq-a MP2/6-311+G**
C       -0.087200     -0.191700      0.189800
C       -2.021800      1.375700     -0.096900
C       -2.422400     -1.044400      0.489200
C       -2.964400      0.179100     -0.256400
C       -1.004400     -1.391300      0.020700
C       -0.604500      1.025200     -0.565700
H       -1.989000      1.674200      0.959900
H       -2.406200     -0.832300      1.567200
H       -3.061400     -0.063400     -1.323600
H       -1.019300     -1.673900     -1.040100
H       -0.615700      0.784000     -1.637400
H        0.026000      0.054400      1.252000
H       -2.396200      2.238000     -0.659500
H       -3.082500     -1.906900      0.344400
H       -3.966500      0.432700      0.108200
H       -0.602200     -2.241200      0.583000
H        0.075200      1.869500     -0.414100
O        1.209500     -0.586300     -0.320900
C        2.273000      0.095400      0.168600
O        2.191600      0.966900      1.008500
C        3.545400     -0.371600     -0.491100
H        4.401800      0.009300      0.064100
H        3.574800      0.013700     -1.514200
H        3.570900     -1.461500     -0.540400

24
ax MP2/6-311+G**
C        0.126900     -0.000000     -0.721700
C        2.190100      1.262100     -0.118600
C        2.190100     -1.262100     -0.118600
C        2.756000      0.000000      0.540300
C        0.656700     -1.268300     -0.061300
C        0.656700      1.268300     -0.061300
H        2.518600      1.301600     -1.166800
H        2.518600     -1.301600     -1.166800
H        2.488000      0.000000      1.605500
H        0.324600     -1.309100      0.980000
H        0.324600      1.309000      0.980000
H        0.452600      0.000000     -1.769300
H        2.581600      2.160200      0.372000
H        2.581600     -2.160200      0.372000
H        3.850700      0.000000      0.482100
H        0.251400     -2.143000     -0.583600
H        0.251400      2.143000     -0.583600
O       -1.319200     -0.000000     -0.869800
C       -2.096300     -0.000000      0.237100
O       -1.681300     -0.000000      1.377000
C       -3.552300      0.000000     -0.159700
H       -3.768300      0.882800     -0.766100
H       -4.170600     -0.000000      0.737000
H       -3.768300     -0.882800     -0.766200

24
eq-g MP2/6-311+G**
C        0.124400      0.071100     -0.918300
C        1.470700      1.123800      0.944600
C        2.020900     -1.209700      0.159400
C        2.588800      0.104200      0.705000
C        1.218900     -0.967700     -1.123200
C        0.671700      1.372600     -0.338200
H        1.886100      2.069500      1.311000
H        2.829100     -1.923000     -0.039100
H        3.142400     -0.078400      1.633200
H        0.768700     -1.898000     -1.486900
H       -0.153100      2.071500     -0.168400
H       -0.411500      0.267300     -1.851600
H        0.798000      0.744500      1.724100
H        1.366700     -1.663500      0.913500
H        3.304700      0.518100     -0.019800
H        1.887300     -0.596100     -1.911700
H        1.325800      1.823500     -1.097200
O       -0.813600     -0.526300      0.016700
C       -2.070600     -0.023500      0.002600
O       -2.440000      0.860000     -0.741800
C       -2.919000     -0.705500      1.045900
H       -3.966500     -0.455700      0.880700
H       -2.613500     -0.354600      2.035800
H       -2.770100     -1.786000      1.010300
