---------------------------------------
optimized geometries at MP2/aug-cc-pVDZ
---------------------------------------

(a (Cs), done, CS, NImag = 0, SCF Done = -323.197443205 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000097 0.000450 YES
 RMS Force            0.000021 0.000300 YES
 Maximum Displacement 0.000257 0.001800 YES
 RMS Displacement     0.000087 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.094175 (Hartree/Particle)
 Thermal correction to Energy=                           0.099425
 Thermal correction to Enthalpy=                         0.100369
 Thermal correction to Gibbs Free Energy=                0.065258
 Sum of electronic and zero-point Energies=           -323.103268
 Sum of electronic and thermal Energies=              -323.098019
 Sum of electronic and thermal Enthalpies=            -323.097074
 Sum of electronic and thermal Free Energies=         -323.132185
 
XYZ coordinates of optimized structure:
O         -0.132658    2.280799   -0.000000
N         -1.133447    0.237201   -0.000000
C         -1.122727   -1.121036    0.000000
C         -0.000000    1.061755   -0.000000
C          1.262984   -1.043139    0.000000
C          1.244743    0.322409   -0.000000
C          0.057981   -1.802027    0.000000
H         -2.095258   -1.611097    0.000000
H         -2.012200    0.739959   -0.000000
H          2.220697   -1.567384    0.000000
H          2.159288    0.912838   -0.000000
H          0.064978   -2.888882    0.000000

(a dimer (C2h), done, C2H, NImag = 0, SCF Done = -646.429899928 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000001 0.000450 YES
 RMS Force            0.000000 0.000300 YES
 Maximum Displacement 0.000007 0.001800 YES
 RMS Displacement     0.000002 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.190123 (Hartree/Particle)
 Thermal correction to Energy=                           0.201738
 Thermal correction to Enthalpy=                         0.202682
 Thermal correction to Gibbs Free Energy=                0.151444
 Sum of electronic and zero-point Energies=           -646.239777
 Sum of electronic and thermal Energies=              -646.228162
 Sum of electronic and thermal Enthalpies=            -646.227218
 Sum of electronic and thermal Free Energies=         -646.278456
 
XYZ coordinates of optimized structure:
O         -1.520194    0.878079    0.000000
O          1.520194   -0.878079    0.000000
N         -0.616807   -1.676097    0.000000
N          0.616807    1.676097    0.000000
C         -1.520194   -2.680496    0.000000
C         -1.179675    3.233490    0.000000
C         -1.125120   -3.990654    0.000000
C         -0.750885    1.863424    0.000000
C         -0.266289    4.255421    0.000000
C          1.520194    2.680496    0.000000
C          1.179675   -3.233490    0.000000
C          1.125120    3.990654    0.000000
C          0.750885   -1.863424    0.000000
C          0.266289   -4.255421    0.000000
H         -2.564721   -2.371653    0.000000
H         -2.252454    3.416219    0.000000
H         -1.862198   -4.789589    0.000000
H         -0.956088   -0.682039    0.000000
H         -0.615853    5.289654    0.000000
H          2.564721    2.371653    0.000000
H          2.252454   -3.416219    0.000000
H          1.862198    4.789589    0.000000
H          0.956088    0.682039    0.000000
H          0.615853   -5.289654    0.000000

(b (d) (C2h), done, C2H, NImag = 0, SCF Done = -606.697144434 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000000 0.000450 YES
 RMS Force            0.000000 0.000300 YES
 Maximum Displacement 0.000005 0.001800 YES
 RMS Displacement     0.000002 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.213111 (Hartree/Particle)
 Thermal correction to Energy=                           0.226156
 Thermal correction to Enthalpy=                         0.227101
 Thermal correction to Gibbs Free Energy=                0.171340
 Sum of electronic and zero-point Energies=           -606.484033
 Sum of electronic and thermal Energies=              -606.470988
 Sum of electronic and thermal Enthalpies=            -606.470044
 Sum of electronic and thermal Free Energies=         -606.525804
 
XYZ coordinates of optimized structure:
N         -1.619611   -0.944346    0.000000
N         -0.515949    1.806525    0.000000
N          1.619611    0.944346    0.000000
N          0.515949   -1.806525    0.000000
C         -1.337123   -3.344961    0.000000
C         -1.337123    2.860818    0.000000
C         -0.917186    4.182336    0.000000
C         -0.811288   -2.030651    0.000000
C         -0.464163   -4.414316    0.000000
C          1.337123   -2.860818    0.000000
C          1.337123    3.344961    0.000000
C          0.917186   -4.182336    0.000000
C          0.811288    2.030651    0.000000
C          0.464163    4.414316    0.000000
H         -2.616402   -1.071756    0.000000
H         -2.416600   -3.498872    0.000000
H         -2.405037    2.625581    0.000000
H         -1.638234    4.997572    0.000000
H         -1.230083    0.007302    0.000000
H         -0.854169   -5.433517    0.000000
H          2.616402    1.071756    0.000000
H          2.416600    3.498872    0.000000
H          2.405037   -2.625581    0.000000
H          1.638234   -4.997572    0.000000
H          1.230083   -0.007302    0.000000
H          0.854169    5.433517    0.000000

(b dimer (C2), done, C2, NImag = 0, SCF Done = -606.697144435 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000000 0.000450 YES
 RMS Force            0.000000 0.000300 YES
 Maximum Displacement 0.000078 0.001800 YES
 RMS Displacement     0.000020 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.213111 (Hartree/Particle)
 Thermal correction to Energy=                           0.226156
 Thermal correction to Enthalpy=                         0.227101
 Thermal correction to Gibbs Free Energy=                0.171340
 Sum of electronic and zero-point Energies=           -606.484033
 Sum of electronic and thermal Energies=              -606.470988
 Sum of electronic and thermal Enthalpies=            -606.470044
 Sum of electronic and thermal Free Energies=         -606.525804
 
XYZ coordinates of optimized structure:
N         -1.619611    0.944345   -0.000047
N         -0.515949   -1.806524   -0.000010
N          1.619611   -0.944345   -0.000047
N          0.515949    1.806524   -0.000010
C         -1.337123   -2.860817    0.000014
C         -1.337123    3.344960    0.000002
C         -0.917186   -4.182335    0.000033
C         -0.811288    2.030650   -0.000017
C         -0.464163    4.414315    0.000027
C          1.337123   -3.344960    0.000002
C          1.337123    2.860817    0.000014
C          0.917186    4.182335    0.000033
C          0.811288   -2.030650   -0.000017
C          0.464163   -4.414315    0.000027
H         -2.616403    1.071755   -0.000025
H         -2.416600    3.498872   -0.000004
H         -2.405037   -2.625580    0.000018
H         -1.638235   -4.997571    0.000052
H         -1.230083   -0.007303   -0.000034
H         -0.854169    5.433516    0.000041
H          2.616403   -1.071755   -0.000025
H          2.416600   -3.498872   -0.000004
H          2.405037    2.625580    0.000018
H          1.638235    4.997571    0.000052
H          1.230083    0.007303   -0.000034
H          0.854169   -5.433516    0.000041

(b dimer (Ci), done, CI, NImag = 0, SCF Done = -606.697142580 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000000 0.000450 YES
 RMS Force            0.000000 0.000300 YES
 Maximum Displacement 0.000011 0.001800 YES
 RMS Displacement     0.000003 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.213112 (Hartree/Particle)
 Thermal correction to Energy=                           0.226158
 Thermal correction to Enthalpy=                         0.227103
 Thermal correction to Gibbs Free Energy=                0.170673
 Sum of electronic and zero-point Energies=           -606.484031
 Sum of electronic and thermal Energies=              -606.470984
 Sum of electronic and thermal Enthalpies=            -606.470040
 Sum of electronic and thermal Free Energies=         -606.526470
 
XYZ coordinates of optimized structure:
N         -1.596674   -0.982829    0.000097
N         -0.558916    1.793582   -0.000035
N          1.596674    0.982829   -0.000097
N          0.558916   -1.793582    0.000035
C         -1.405127    2.827877   -0.000039
C         -1.256737   -3.376006    0.000181
C         -1.017019    4.159080   -0.000110
C         -0.762560   -2.049460    0.000105
C         -0.358378   -4.424125    0.000183
C          1.405127   -2.827877    0.000039
C          1.256737    3.376006   -0.000181
C          1.017019   -4.159080    0.000110
C          0.762560    2.049460   -0.000105
C          0.358378    4.424125   -0.000183
H         -2.590128   -1.134065    0.000162
H         -2.467092    2.567094    0.000020
H         -2.332214   -3.555755    0.000237
H         -1.757407    4.956792   -0.000108
H         -1.230007   -0.022141    0.000053
H         -0.723835   -5.452384    0.000241
H          2.590128    1.134065   -0.000162
H          2.467092   -2.567094   -0.000020
H          2.332214    3.555755   -0.000237
H          1.757407   -4.956792    0.000108
H          1.230007    0.022141   -0.000053
H          0.723835    5.452384   -0.000241

(b, done, C1, NImag = 0, SCF Done = -303.339801955 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000037 0.000450 YES
 RMS Force            0.000009 0.000300 YES
 Maximum Displacement 0.001063 0.001800 YES
 RMS Displacement     0.000256 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.105849 (Hartree/Particle)
 Thermal correction to Energy=                           0.111499
 Thermal correction to Enthalpy=                         0.112443
 Thermal correction to Gibbs Free Energy=                0.076800
 Sum of electronic and zero-point Energies=           -303.233952
 Sum of electronic and thermal Energies=              -303.228303
 Sum of electronic and thermal Enthalpies=            -303.227359
 Sum of electronic and thermal Free Energies=         -303.263002
 
XYZ coordinates of optimized structure:
N          2.276100   -0.015876   -0.065715
N          0.293305   -1.188912    0.001162
C         -1.840835   -0.072368    0.004924
C         -1.197115    1.167974    0.003407
C         -1.041567   -1.209769    0.002270
C          0.899290    0.003208   -0.006447
C          0.186444    1.217980   -0.004922
H         -2.926587   -0.154433    0.009733
H         -1.775260    2.093436    0.006265
H         -1.497753   -2.203212    0.005816
H          2.768497    0.791738    0.284060
H          2.690895   -0.906831    0.168133
H          0.717065    2.170668   -0.017522

(c dimer (C2), done, C2, NImag = 0, SCF Done = -491.592051543 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000000 0.000450 YES
 RMS Force            0.000000 0.000300 YES
 Maximum Displacement 0.000944 0.001800 YES
 RMS Displacement     0.000300 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.114773 (Hartree/Particle)
 Thermal correction to Energy=                           0.124793
 Thermal correction to Enthalpy=                         0.125737
 Thermal correction to Gibbs Free Energy=                0.077896
 Sum of electronic and zero-point Energies=           -491.477279
 Sum of electronic and thermal Energies=              -491.467259
 Sum of electronic and thermal Enthalpies=            -491.466315
 Sum of electronic and thermal Free Energies=         -491.514155
 
XYZ coordinates of optimized structure:
O         -1.136856    1.526087   -0.126761
O          1.136856   -1.526087   -0.126761
N         -1.136856   -1.403303    0.661580
N          1.136856    1.403303    0.661580
C         -1.854326   -2.468594    0.021223
C         -0.793294   -3.108439   -0.519669
C         -0.023148    1.960640   -0.020592
C          1.854326    2.468594    0.021223
C          0.793294    3.108439   -0.519669
C          0.023148   -1.960640   -0.020592
H         -2.930300   -2.625423    0.068673
H         -1.371418   -0.427680    0.448543
H         -0.603160   -4.050216   -1.019963
H          2.930300    2.625423    0.068673
H          1.371418    0.427680    0.448543
H          0.603160    4.050216   -1.019963

(c dimer (Ci), done, CI, NImag = 0, SCF Done = -491.591424709 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000038 0.000450 YES
 RMS Force            0.000010 0.000300 YES
 Maximum Displacement 0.001675 0.001800 YES
 RMS Displacement     0.000664 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.114643 (Hartree/Particle)
 Thermal correction to Energy=                           0.124717
 Thermal correction to Enthalpy=                         0.125661
 Thermal correction to Gibbs Free Energy=                0.076774
 Sum of electronic and zero-point Energies=           -491.476781
 Sum of electronic and thermal Energies=              -491.466708
 Sum of electronic and thermal Enthalpies=            -491.465764
 Sum of electronic and thermal Free Energies=         -491.514650
 
XYZ coordinates of optimized structure:
O         -1.137802   -1.592171   -0.198878
O          1.137802    1.592171    0.198878
N         -1.679256    0.733445   -0.518402
N          1.679256   -0.733445    0.518402
C         -3.285237   -0.353113    0.291830
C         -2.971865    0.942683    0.069151
C         -1.894308   -0.661801   -0.162667
C          3.285237    0.353113   -0.291830
C          2.971865   -0.942683   -0.069151
C          1.894308    0.661801    0.162667
H         -4.157827   -0.919768    0.593116
H         -3.459313    1.906820    0.200699
H         -0.851317    1.196901   -0.130261
H          4.157827    0.919768   -0.593116
H          3.459313   -1.906820   -0.200699
H          0.851317   -1.196901    0.130261

(c, done, C1, NImag = 0, SCF Done = -245.789447313 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000052 0.000450 YES
 RMS Force            0.000015 0.000300 YES
 Maximum Displacement 0.000521 0.001800 YES
 RMS Displacement     0.000164 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.056578 (Hartree/Particle)
 Thermal correction to Energy=                           0.060768
 Thermal correction to Enthalpy=                         0.061712
 Thermal correction to Gibbs Free Energy=                0.029806
 Sum of electronic and zero-point Energies=           -245.732869
 Sum of electronic and thermal Energies=              -245.728679
 Sum of electronic and thermal Enthalpies=            -245.727735
 Sum of electronic and thermal Free Energies=         -245.759642
 
XYZ coordinates of optimized structure:
O          1.769640    0.050260    0.037716
N         -0.383988   -1.037371   -0.145256
C         -1.374625   -0.014627    0.041098
C         -0.549515    1.053709    0.009673
C          0.580557    0.074220   -0.036176
H         -2.447799   -0.179162    0.117126
H         -0.651911    2.131123   -0.047624
H         -0.307996   -1.772253    0.557999

(d (Cs), done, CS, NImag = 0, SCF Done = -225.883487992 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000085 0.000450 YES
 RMS Force            0.000030 0.000300 YES
 Maximum Displacement 0.000784 0.001800 YES
 RMS Displacement     0.000285 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.067501 (Hartree/Particle)
 Thermal correction to Energy=                           0.072493
 Thermal correction to Enthalpy=                         0.073437
 Thermal correction to Gibbs Free Energy=                0.040194
 Sum of electronic and zero-point Energies=           -225.815987
 Sum of electronic and thermal Energies=              -225.810995
 Sum of electronic and thermal Enthalpies=            -225.810051
 Sum of electronic and thermal Free Energies=         -225.843294
 
XYZ coordinates of optimized structure:
N         -1.117309   -0.287297   -0.000000
N          0.185440    1.722538   -0.000000
C         -0.206792   -1.458877    0.000000
C         -0.000000    0.406131   -0.000000
C          0.959209   -0.783136    0.000000
H         -0.614513    2.339817   -0.000000
H         -0.513909   -2.505522    0.000000
H          2.025705   -0.981599    0.000000
H          1.111300    2.115911   -0.000000

(d dimer (C2h), done, C2H, NImag = 0, SCF Done = -451.807319791 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000001 0.000450 YES
 RMS Force            0.000000 0.000300 YES
 Maximum Displacement 0.000005 0.001800 YES
 RMS Displacement     0.000002 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.136384 (Hartree/Particle)
 Thermal correction to Energy=                           0.146662
 Thermal correction to Enthalpy=                         0.147607
 Thermal correction to Gibbs Free Energy=                0.100644
 Sum of electronic and zero-point Energies=           -451.670935
 Sum of electronic and thermal Energies=              -451.660657
 Sum of electronic and thermal Enthalpies=            -451.659713
 Sum of electronic and thermal Free Energies=         -451.706676
 
XYZ coordinates of optimized structure:
N         -1.623949    0.912374    0.000000
N         -0.670460   -1.615856    0.000000
N          1.623949   -0.912374    0.000000
N          0.670460    1.615856    0.000000
C         -0.729723   -3.062042    0.000000
C         -0.670460    1.799080    0.000000
C         -0.603718    3.309252    0.000000
C          0.729723    3.062042    0.000000
C          0.670460   -1.799080    0.000000
C          0.603718   -3.309252    0.000000
H         -2.579422    1.237097    0.000000
H         -1.637969   -3.666573    0.000000
H         -1.382149   -0.134759    0.000000
H         -1.282223    4.153418    0.000000
H          2.579422   -1.237097    0.000000
H          1.637969    3.666573    0.000000
H          1.382149    0.134759    0.000000
H          1.282223   -4.153418    0.000000

(e (Cs), done, CS, NImag = 0, SCF Done = -169.734200384 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000206 0.000450 YES
 RMS Force            0.000118 0.000300 YES
 Maximum Displacement 0.001715 0.001800 YES
 RMS Displacement     0.000764 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.045674 (Hartree/Particle)
 Thermal correction to Energy=                           0.049381
 Thermal correction to Enthalpy=                         0.050325
 Thermal correction to Gibbs Free Energy=                0.021198
 Sum of electronic and zero-point Energies=           -169.688526
 Sum of electronic and thermal Energies=              -169.684819
 Sum of electronic and thermal Enthalpies=            -169.683875
 Sum of electronic and thermal Free Energies=         -169.713002
 
XYZ coordinates of optimized structure:
O          1.198709    0.226133    0.000000
N         -0.939781   -0.557459   -0.000000
C         -0.000000    0.419339    0.000000
H         -1.922491   -0.338139   -0.000000
H         -0.646418   -1.523347   -0.000000
H         -0.442297    1.438597    0.000000

(e dimer (C2h), done, C2H, NImag = 0, SCF Done = -339.492386901 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000000 0.000450 YES
 RMS Force            0.000000 0.000300 YES
 Maximum Displacement 0.000006 0.001800 YES
 RMS Displacement     0.000002 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.095118 (Hartree/Particle)
 Thermal correction to Energy=                           0.102647
 Thermal correction to Enthalpy=                         0.103591
 Thermal correction to Gibbs Free Energy=                0.063779
 Sum of electronic and zero-point Energies=           -339.397269
 Sum of electronic and thermal Energies=              -339.389740
 Sum of electronic and thermal Enthalpies=            -339.388796
 Sum of electronic and thermal Free Energies=         -339.428608
 
XYZ coordinates of optimized structure:
O         -1.139943    1.429400    0.000000
O          1.139943   -1.429400    0.000000
N         -1.139943   -1.406372    0.000000
N          1.139943    1.406372    0.000000
C         -0.054539    2.008142    0.000000
C          0.054539   -2.008142    0.000000
H         -1.976564   -1.967107    0.000000
H         -1.208732   -0.376776    0.000000
H         -0.004094    3.115369    0.000000
H          1.976564    1.967107    0.000000
H          1.208732    0.376776    0.000000
H          0.004094   -3.115369    0.000000

(f dimer (C2h), done, C2H, NImag = 0, SCF Done = -299.740244350 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000000 0.000450 YES
 RMS Force            0.000000 0.000300 YES
 Maximum Displacement 0.000004 0.001800 YES
 RMS Displacement     0.000001 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.119419 (Hartree/Particle)
 Thermal correction to Energy=                           0.127492
 Thermal correction to Enthalpy=                         0.128436
 Thermal correction to Gibbs Free Energy=                0.087589
 Sum of electronic and zero-point Energies=           -299.620825
 Sum of electronic and thermal Energies=              -299.612752
 Sum of electronic and thermal Enthalpies=            -299.611808
 Sum of electronic and thermal Free Energies=         -299.652655
 
XYZ coordinates of optimized structure:
N         -1.159330   -1.444490    0.000000
N         -1.159330    1.451134    0.000000
N          1.159330   -1.451134    0.000000
N          1.159330    1.444490    0.000000
C         -0.027751    2.073272    0.000000
C          0.027751   -2.073272    0.000000
H         -2.001738   -1.992464    0.000000
H         -1.926958    2.116106    0.000000
H         -1.220796   -0.408502    0.000000
H         -0.043507   -3.172124    0.000000
H          2.001738    1.992464    0.000000
H          1.926958   -2.116106    0.000000
H          1.220796    0.408502    0.000000
H          0.043507    3.172124    0.000000

(f, done, C1, NImag = 0, SCF Done = -149.857983173 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000047 0.000450 YES
 RMS Force            0.000020 0.000300 YES
 Maximum Displacement 0.000731 0.001800 YES
 RMS Displacement     0.000270 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.058227 (Hartree/Particle)
 Thermal correction to Energy=                           0.062021
 Thermal correction to Enthalpy=                         0.062965
 Thermal correction to Gibbs Free Energy=                0.033723
 Sum of electronic and zero-point Energies=           -149.799756
 Sum of electronic and thermal Energies=              -149.795962
 Sum of electronic and thermal Enthalpies=            -149.795018
 Sum of electronic and thermal Free Energies=         -149.824260
 
XYZ coordinates of optimized structure:
N         -1.172228   -0.332944    0.011709
N          1.132593   -0.148746   -0.056351
C         -0.120873    0.392619   -0.000710
H         -2.004103    0.253588    0.002150
H         -0.116902    1.494551   -0.006404
H          1.920171    0.412976    0.222638
H          1.203518   -1.145003    0.098366

