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

(1 dimer (C2h), angew, C2H, NImag = 0, SCF Done = -677.572065806 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000081 0.000450 YES
 RMS Force            0.000019 0.000300 YES
 Maximum Displacement 0.001602 0.001800 YES
 RMS Displacement     0.000418 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.208963 (Hartree/Particle)
 Thermal correction to Energy=                           0.223245
 Thermal correction to Enthalpy=                         0.224189
 Thermal correction to Gibbs Free Energy=                0.165849
 Sum of electronic and zero-point Energies=           -679.564810
 Sum of electronic and thermal Energies=              -679.550529
 Sum of electronic and thermal Enthalpies=            -679.549584
 Sum of electronic and thermal Free Energies=         -679.607924
 
XYZ coordinates of optimized structure:
O         -1.358750    1.296980    0.000000
O          1.358750   -1.296980    0.000000
N         -1.014526   -1.420972    0.000000
N         -0.114283    3.303174    0.000000
N          1.014526    1.420972    0.000000
N          0.114283   -3.303174    0.000000
C         -1.942465   -2.454102    0.000000
C         -1.239814   -3.636340    0.000000
C         -1.239814    4.223171    0.000000
C         -0.265532    1.926652    0.000000
C          1.942465    2.454102    0.000000
C          1.239814   -4.223171    0.000000
C          1.239814    3.636340    0.000000
C          0.265532   -1.926652    0.000000
H         -3.013262   -2.274933    0.000000
H         -2.153775    3.615271    0.000000
H         -1.585364   -4.666135    0.000000
H         -1.218686    4.857134   -0.899047
H         -1.218686    4.857134    0.899047
H         -1.209644   -0.394997    0.000000
H          3.013262    2.274933    0.000000
H          2.153775   -3.615271    0.000000
H          1.585364    4.666135    0.000000
H          1.218686   -4.857134   -0.899047
H          1.218686   -4.857134    0.899047
H          1.209644    0.394997    0.000000

(1, angew, C1, NImag = 0, SCF Done = -338.775193025 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000092 0.000450 YES
 RMS Force            0.000022 0.000300 YES
 Maximum Displacement 0.001089 0.001800 YES
 RMS Displacement     0.000238 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.103434 (Hartree/Particle)
 Thermal correction to Energy=                           0.110025
 Thermal correction to Enthalpy=                         0.110969
 Thermal correction to Gibbs Free Energy=                0.072751
 Sum of electronic and zero-point Energies=           -339.765164
 Sum of electronic and thermal Energies=              -339.758574
 Sum of electronic and thermal Enthalpies=            -339.757629
 Sum of electronic and thermal Free Energies=         -339.795847
 
XYZ coordinates of optimized structure:
O          0.694038    1.888329    0.000000
N         -1.345217    0.677846    0.000000
N          0.517981   -0.473358    0.000000
C         -1.704884   -0.668886    0.000000
C         -0.535225   -1.387174    0.000000
C          1.938023   -0.782124    0.000000
C          0.039369    0.836509    0.000000
H         -2.736718   -1.005806    0.000000
H         -1.969222    1.473902    0.000000
H         -0.373492   -2.461494    0.000000
H          2.474250    0.176163   -0.000001
H          2.209912   -1.355384   -0.899255
H          2.209912   -1.355383    0.899256

(1' dimer (C2), angew, C2, NImag = 0, SCF Done = -679.933399867 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     0.000001 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.258039 (Hartree/Particle)
 Thermal correction to Energy=                           0.272888
 Thermal correction to Enthalpy=                         0.273832
 Thermal correction to Gibbs Free Energy=                0.214787
 Sum of electronic and zero-point Energies=           -681.905118
 Sum of electronic and thermal Energies=              -681.890269
 Sum of electronic and thermal Enthalpies=            -681.889325
 Sum of electronic and thermal Free Energies=         -681.948371
 
XYZ coordinates of optimized structure:
O         -1.157585   -1.476963   -0.031746
O          1.157585    1.476963   -0.031746
N         -1.157585    1.351488    0.322038
N         -0.267048    3.311647   -0.316075
N          1.157585   -1.351488    0.322038
N          0.267048   -3.311647   -0.316075
C         -2.290516    2.221709    0.010530
C         -1.630816    3.606518    0.124204
C         -0.774668   -4.310944   -0.138792
C         -0.019145   -1.981342   -0.008814
C          2.290516   -2.221709    0.010530
C          1.630816   -3.606518    0.124204
C          0.774668    4.310944   -0.138792
C          0.019145    1.981342   -0.008814
H         -3.113955    2.084742    0.724734
H         -2.663405    2.051013   -1.015600
H         -2.104490    4.365515   -0.515635
H         -1.734887   -3.860917   -0.421384
H         -1.633074    3.961375    1.174992
H         -1.209959    0.326028    0.216728
H         -0.830869   -4.653944    0.912412
H         -0.571660   -5.176288   -0.786785
H          3.113955   -2.084742    0.724734
H          2.663405   -2.051013   -1.015600
H          2.104490   -4.365515   -0.515635
H          1.734887    3.860917   -0.421384
H          1.633074   -3.961375    1.174992
H          1.209959   -0.326028    0.216728
H          0.830869    4.653944    0.912412
H          0.571660    5.176288   -0.786785

(1' dimer (Ci), angew, CI, NImag = 0, SCF Done = -679.933254241 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 0.000001 0.001800 YES
 RMS Displacement     0.000000 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.257961 (Hartree/Particle)
 Thermal correction to Energy=                           0.272838
 Thermal correction to Enthalpy=                         0.273782
 Thermal correction to Gibbs Free Energy=                0.213823
 Sum of electronic and zero-point Energies=           -681.905067
 Sum of electronic and thermal Energies=              -681.890191
 Sum of electronic and thermal Enthalpies=            -681.889247
 Sum of electronic and thermal Free Energies=         -681.949206
 
XYZ coordinates of optimized structure:
O         -1.269323    1.399676   -0.031090
O          1.269323   -1.399676    0.031090
N         -3.320043    0.318908    0.292947
N         -1.525372   -0.922833   -0.231824
N          3.320043   -0.318908   -0.292947
N          1.525372    0.922833    0.231824
C         -4.128852    1.496686    0.021014
C         -3.830165   -1.003858   -0.068966
C         -2.576619   -1.874045    0.124659
C         -1.955467    0.360839    0.004701
C          4.128852   -1.496686   -0.021014
C          3.830165    1.003858    0.068966
C          2.576619    1.874045   -0.124659
C          1.955467   -0.360839   -0.004701
H         -5.027472    1.483107    0.655239
H         -4.668313   -1.302107    0.577845
H         -4.438702    1.537700   -1.041162
H         -4.162185   -1.017610   -1.127147
H         -3.530602    2.386481    0.254973
H         -2.565553   -2.753953   -0.533021
H         -2.488406   -2.201603    1.176348
H         -0.523087   -1.139610   -0.114613
H          5.027472   -1.483107   -0.655239
H          4.668313    1.302107   -0.577845
H          4.438702   -1.537700    1.041162
H          4.162185    1.017610    1.127147
H          3.530602   -2.386481   -0.254973
H          2.565553    2.753953    0.533021
H          2.488406    2.201603   -1.176348
H          0.523087    1.139610    0.114613

(1', angew, C1, NImag = 0, SCF Done = -339.958454830 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000042 0.000450 YES
 RMS Force            0.000006 0.000300 YES
 Maximum Displacement 0.000822 0.001800 YES
 RMS Displacement     0.000258 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.128174 (Hartree/Particle)
 Thermal correction to Energy=                           0.134834
 Thermal correction to Enthalpy=                         0.135778
 Thermal correction to Gibbs Free Energy=                0.097732
 Sum of electronic and zero-point Energies=           -340.939770
 Sum of electronic and thermal Energies=              -340.933109
 Sum of electronic and thermal Enthalpies=            -340.932165
 Sum of electronic and thermal Free Energies=         -340.970212
 
XYZ coordinates of optimized structure:
O         -0.940202    1.812809   -0.020859
N         -0.525069   -0.486040   -0.241252
N          1.201392    0.876651    0.223426
C         -1.887121   -0.911746    0.039813
C         -0.177974    0.847700   -0.017476
C          1.789968   -0.413717   -0.143693
C          0.597229   -1.346012    0.125619
H         -2.561851   -0.082442   -0.209171
H         -2.137893   -1.786925   -0.577658
H         -2.015706   -1.174895    1.107082
H          2.662040   -0.653762    0.480035
H          2.074905   -0.453084   -1.210482
H          1.663984    1.742871   -0.034681
H          0.620744   -2.259794   -0.486442
H          0.548519   -1.626078    1.197399

(1x dimer (C2), angew, C2, NImag = 0, SCF Done = -755.650506223 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000007 0.000450 YES
 RMS Force            0.000001 0.000300 YES
 Maximum Displacement 0.000069 0.001800 YES
 RMS Displacement     0.000017 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.265193 (Hartree/Particle)
 Thermal correction to Energy=                           0.282281
 Thermal correction to Enthalpy=                         0.283225
 Thermal correction to Gibbs Free Energy=                0.219059
 Sum of electronic and zero-point Energies=           -757.861888
 Sum of electronic and thermal Energies=              -757.844800
 Sum of electronic and thermal Enthalpies=            -757.843856
 Sum of electronic and thermal Free Energies=         -757.908022
 
XYZ coordinates of optimized structure:
O         -1.543210   -1.078570   -0.092132
O          1.543210    1.078570   -0.092132
N         -0.734630   -3.270180   -0.204602
N         -0.734630    1.607350    0.071618
N          0.734630   -1.607350    0.071618
N          0.734630    3.270180   -0.204602
C         -2.868840    2.828290   -0.041782
C         -1.998400   -3.922630    0.091128
C         -1.520930    2.763470    0.037218
C         -0.607840   -1.898530   -0.071372
C         -0.536170    3.921230    0.114108
C          2.868840   -2.828290   -0.041782
C          1.998400    3.922630    0.091128
C          1.520930   -2.763470    0.037218
C          0.607840    1.898530   -0.071372
C          0.536170   -3.921230    0.114108
H         -3.475740    1.922180   -0.077562
H         -3.364910    3.799130   -0.060812
H         -2.808330   -3.216530   -0.132242
H         -2.112400   -4.817640   -0.538192
H         -2.057590   -4.221280    1.154648
H         -1.089750    0.637420    0.009258
H         -0.774690    4.724070   -0.600062
H         -0.507640    4.347260    1.137088
H          3.475740   -1.922180   -0.077562
H          3.364910   -3.799130   -0.060812
H          2.808330    3.216530   -0.132242
H          2.112400    4.817640   -0.538192
H          2.057590    4.221280    1.154648
H          1.089750   -0.637420    0.009258
H          0.774690   -4.724070   -0.600062
H          0.507640   -4.347260    1.137088

(1x dimer (Ci), angew, CI, NImag = 0, SCF Done = -755.650506670 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 0.000004 0.001800 YES
 RMS Displacement     0.000001 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.265172 (Hartree/Particle)
 Thermal correction to Energy=                           0.282274
 Thermal correction to Enthalpy=                         0.283218
 Thermal correction to Gibbs Free Energy=                0.218331
 Sum of electronic and zero-point Energies=           -757.861872
 Sum of electronic and thermal Energies=              -757.844770
 Sum of electronic and thermal Enthalpies=            -757.843826
 Sum of electronic and thermal Free Energies=         -757.908713
 
XYZ coordinates of optimized structure:
O         -1.040565   -1.570700   -0.057556
O          1.040565    1.570700    0.057556
N         -3.248305   -0.816479   -0.222644
N         -1.628405    0.694124    0.081620
N          3.248305    0.816479    0.222644
N          1.628405   -0.694124   -0.081620
C         -3.937143    0.439315    0.075588
C         -3.876084   -2.094461    0.065476
C         -2.898129    2.797944   -0.058212
C         -2.802198    1.451972    0.022441
C         -1.883347   -0.655568   -0.059747
C          3.937143   -0.439315   -0.075588
C          3.876084    2.094461   -0.065476
C          2.898129   -2.797944    0.058212
C          2.802198   -1.451972   -0.022441
C          1.883347    0.655568    0.059747
H         -4.753347   -2.234038   -0.583417
H         -4.728349    0.655813   -0.658333
H         -4.386525    0.404020    1.088291
H         -4.197462   -2.155344    1.122237
H         -3.880146    3.270269   -0.097304
H         -3.145278   -2.887825   -0.136793
H         -2.006525    3.426790   -0.073644
H         -0.665773    1.072585    0.054548
H          4.753347    2.234038    0.583417
H          4.728349   -0.655813    0.658333
H          4.386525   -0.404020   -1.088291
H          4.197462    2.155344   -1.122237
H          3.880146   -3.270269    0.097304
H          3.145278    2.887825    0.136793
H          2.006525   -3.426790    0.073644
H          0.665773   -1.072585   -0.054548

(1x, angew, C1, NImag = 0, SCF Done = -377.816330311 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 0.000034 0.001800 YES
 RMS Displacement     0.000007 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.131571 (Hartree/Particle)
 Thermal correction to Energy=                           0.139421
 Thermal correction to Enthalpy=                         0.140365
 Thermal correction to Gibbs Free Energy=                0.099409
 Sum of electronic and zero-point Energies=           -378.917032
 Sum of electronic and thermal Energies=              -378.909183
 Sum of electronic and thermal Enthalpies=            -378.908238
 Sum of electronic and thermal Free Energies=         -378.949194
 
XYZ coordinates of optimized structure:
O          1.580500    1.663570   -0.036437
N         -0.684295    1.082810    0.159135
N          0.801262   -0.543514   -0.223920
C         -2.803069   -0.161513   -0.089573
C         -1.460381   -0.074121    0.036328
C         -0.457783   -1.216300    0.089543
C          2.072556   -1.199458    0.032357
C          0.681635    0.827428   -0.032525
H         -3.436044    0.727617   -0.098280
H         -3.275407   -1.140609   -0.172698
H         -1.039566    2.026050    0.052604
H         -0.691345   -2.009332   -0.637224
H         -0.424087   -1.658582    1.105806
H          2.874608   -0.479546   -0.175900
H          2.183313   -2.070846   -0.629966
H          2.148003   -1.534602    1.083873

(1y dimer (C2), angew, C2, NImag = 0, SCF Done = -755.653786666 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000008 0.000450 YES
 RMS Force            0.000002 0.000300 YES
 Maximum Displacement 0.000083 0.001800 YES
 RMS Displacement     0.000020 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.265593 (Hartree/Particle)
 Thermal correction to Energy=                           0.282734
 Thermal correction to Enthalpy=                         0.283678
 Thermal correction to Gibbs Free Energy=                0.218980
 Sum of electronic and zero-point Energies=           -757.866306
 Sum of electronic and thermal Energies=              -757.849165
 Sum of electronic and thermal Enthalpies=            -757.848221
 Sum of electronic and thermal Free Energies=         -757.912919
 
XYZ coordinates of optimized structure:
O         -0.175210   -1.870310    0.004311
O          0.175210    1.870310    0.004311
N         -2.018410    2.659550    0.172211
N         -1.704440    0.506110   -0.327879
N          2.018410   -2.659550    0.172211
N          1.704440   -0.506110   -0.327879
C         -4.455030    2.873460   -0.007639
C         -3.308040    2.152510    0.012091
C         -3.146070    0.645020   -0.131999
C         -1.704440    4.068910    0.273591
C         -1.051320    1.674160   -0.044649
C          4.455030   -2.873460   -0.007639
C          3.308040   -2.152510    0.012091
C          3.146070   -0.645020   -0.131999
C          1.704440   -4.068910    0.273591
C          1.051320   -1.674160   -0.044649
H         -5.409830    2.364890   -0.143439
H         -4.454220    3.956530    0.120621
H         -3.714670    0.256100   -0.989569
H         -3.480150    0.127490    0.784181
H         -2.171810    4.496500    1.174501
H         -2.072310    4.611700   -0.614109
H         -1.203830   -0.389470   -0.227059
H         -0.613200    4.162150    0.341711
H          5.409830   -2.364890   -0.143439
H          4.454220   -3.956530    0.120621
H          3.714670   -0.256100   -0.989569
H          3.480150   -0.127490    0.784181
H          2.171810   -4.496500    1.174501
H          2.072310   -4.611700   -0.614109
H          1.203830    0.389470   -0.227059
H          0.613200   -4.162150    0.341711

(1y dimer (Ci), angew, CI, NImag = 0, SCF Done = -755.653776029 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000003 0.000450 YES
 RMS Force            0.000001 0.000300 YES
 Maximum Displacement 0.000318 0.001800 YES
 RMS Displacement     0.000057 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.265484 (Hartree/Particle)
 Thermal correction to Energy=                           0.282689
 Thermal correction to Enthalpy=                         0.283633
 Thermal correction to Gibbs Free Energy=                0.217822
 Sum of electronic and zero-point Energies=           -757.866335
 Sum of electronic and thermal Energies=              -757.849130
 Sum of electronic and thermal Enthalpies=            -757.848186
 Sum of electronic and thermal Free Energies=         -757.913998
 
XYZ coordinates of optimized structure:
O         -1.146529   -1.498941    0.110451
O          1.146529    1.498941   -0.110451
N         -3.297558   -0.603229   -0.075981
N         -1.589320    0.802424    0.216755
N          3.297558    0.603229    0.075981
N          1.589320   -0.802424   -0.216755
C         -5.224928    0.911442   -0.001466
C         -4.026804   -1.852668   -0.033386
C         -3.894488    0.656509   -0.030888
C         -2.748003    1.659441   -0.023132
C         -1.911567   -0.519335    0.083959
C          5.224928   -0.911442    0.001466
C          4.026804    1.852668    0.033386
C          3.894488   -0.656509    0.030888
C          2.748003   -1.659441    0.023132
C          1.911567    0.519335   -0.083959
H         -5.963394    0.109226   -0.025939
H         -5.576136    1.942968    0.035986
H         -4.682916   -1.938143   -0.913912
H         -4.642810   -1.909521    0.880472
H         -3.291106   -2.666862   -0.038151
H         -2.871963    2.410864    0.770720
H         -2.673946    2.175235   -0.996316
H         -0.615037    1.108824    0.076806
H          5.963394   -0.109226    0.025939
H          5.576136   -1.942968   -0.035986
H          4.682916    1.938143    0.913912
H          4.642810    1.909521   -0.880472
H          3.291106    2.666862    0.038151
H          2.871963   -2.410864   -0.770720
H          2.673946   -2.175235    0.996316
H          0.615037   -1.108824   -0.076806

(1y, angew, C1, NImag = 0, SCF Done = -377.818230204 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000014 0.000450 YES
 RMS Force            0.000004 0.000300 YES
 Maximum Displacement 0.001594 0.001800 YES
 RMS Displacement     0.000389 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.132058 (Hartree/Particle)
 Thermal correction to Energy=                           0.139784
 Thermal correction to Enthalpy=                         0.140729
 Thermal correction to Gibbs Free Energy=                0.100148
 Sum of electronic and zero-point Energies=           -378.920169
 Sum of electronic and thermal Energies=              -378.912443
 Sum of electronic and thermal Enthalpies=            -378.911499
 Sum of electronic and thermal Free Energies=         -378.952079
 
XYZ coordinates of optimized structure:
O         -2.326790    0.334168   -0.003304
N         -0.815534   -1.458113   -0.182273
N         -0.001910    0.609579    0.093303
C         -1.188964   -0.124572   -0.019869
C          2.412530    0.204254   -0.077575
C          1.125806   -0.206109    0.027558
C          0.610386   -1.635957    0.108386
C          0.033504    2.055089    0.009680
H         -1.495962   -2.142504    0.130191
H         -1.002920    2.413837    0.052149
H          3.212601   -0.535259   -0.121868
H          2.676565    1.261940   -0.108408
H          1.100369   -2.285982   -0.630568
H          0.776719   -2.046179    1.120214
H          0.606734    2.467959    0.854427
H          0.502751    2.376357   -0.936000

(1z (Cs), angew, CS, NImag = 0, SCF Done = -415.676059778 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000021 0.000450 YES
 RMS Force            0.000006 0.000300 YES
 Maximum Displacement 0.000134 0.001800 YES
 RMS Displacement     0.000036 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.135709 (Hartree/Particle)
 Thermal correction to Energy=                           0.144617
 Thermal correction to Enthalpy=                         0.145561
 Thermal correction to Gibbs Free Energy=                0.101923
 Sum of electronic and zero-point Energies=           -416.901164
 Sum of electronic and thermal Energies=              -416.892256
 Sum of electronic and thermal Enthalpies=            -416.891312
 Sum of electronic and thermal Free Energies=         -416.934950
 
XYZ coordinates of optimized structure:
O         -2.348438    0.977597    0.000000
N         -1.102871   -1.014964    0.000000
N          0.000000    0.908091    0.000000
C         -1.285381    0.365960    0.000000
C          2.327926    0.132153    0.000000
C          0.986554   -0.082715    0.000000
C          0.753521   -2.638210    0.000000
C          0.260306    2.332045    0.000000
C          0.250120   -1.379817    0.000000
H         -1.890578   -1.650188    0.000000
H         -0.710160    2.844801    0.000000
H          3.013827   -0.714448    0.000000
H          2.741732    1.141071    0.000000
H          1.831913   -2.792974    0.000000
H          0.832101    2.616803   -0.898361
H          0.832101    2.616803    0.898361
H          0.098387   -3.511027    0.000000

(1z dimer (C2h), angew, C2H, NImag = 0, SCF Done = -831.370238889 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000004 0.000450 YES
 RMS Force            0.000001 0.000300 YES
 Maximum Displacement 0.000015 0.001800 YES
 RMS Displacement     0.000004 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.273846 (Hartree/Particle)
 Thermal correction to Energy=                           0.292776
 Thermal correction to Enthalpy=                         0.293720
 Thermal correction to Gibbs Free Energy=                0.225511
 Sum of electronic and zero-point Energies=           -833.830125
 Sum of electronic and thermal Energies=              -833.811195
 Sum of electronic and thermal Enthalpies=            -833.810251
 Sum of electronic and thermal Free Energies=         -833.878460
 
XYZ coordinates of optimized structure:
O         -1.589710    1.021870    0.000000
O          1.589710   -1.021870    0.000000
N         -0.854080    3.243860    0.000000
N         -0.677810   -1.635610    0.000000
N          0.854080   -3.243860    0.000000
N          0.677810    1.635610    0.000000
C         -2.756050   -2.950310    0.000000
C         -2.148910    3.890680    0.000000
C         -1.405300   -2.834880    0.000000
C         -0.677810    1.866340    0.000000
C         -0.543020   -5.261020    0.000000
C         -0.376440   -3.912990    0.000000
C          2.756050    2.950310    0.000000
C          2.148910   -3.890680    0.000000
C          1.405300    2.834880    0.000000
C          0.677810   -1.866340    0.000000
C          0.543020    5.261020    0.000000
C          0.376440    3.912990    0.000000
H         -3.393120   -2.064450    0.000000
H         -3.219440   -3.936580    0.000000
H         -2.913370    3.103470    0.000000
H         -2.262130    4.519550   -0.898080
H         -2.262130    4.519550    0.898080
H         -1.547570   -5.683040    0.000000
H         -1.075280   -0.681280    0.000000
H         -0.310050    5.940320    0.000000
H          3.393120    2.064450    0.000000
H          3.219440    3.936580    0.000000
H          2.913370   -3.103470    0.000000
H          2.262130   -4.519550   -0.898080
H          2.262130   -4.519550    0.898080
H          1.547570    5.683040    0.000000
H          1.075280    0.681280    0.000000
H          0.310050   -5.940320    0.000000

(2 dimer (C2), angew, C2, NImag = 0, SCF Done = -713.577805117 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000014 0.000450 YES
 RMS Force            0.000002 0.000300 YES
 Maximum Displacement 0.001026 0.001800 YES
 RMS Displacement     0.000243 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.249399 (Hartree/Particle)
 Thermal correction to Energy=                           0.263083
 Thermal correction to Enthalpy=                         0.264027
 Thermal correction to Gibbs Free Energy=                0.206430
 Sum of electronic and zero-point Energies=           -715.758088
 Sum of electronic and thermal Energies=              -715.744404
 Sum of electronic and thermal Enthalpies=            -715.743460
 Sum of electronic and thermal Free Energies=         -715.801057
 
XYZ coordinates of optimized structure:
N         -1.337848    1.342448   -0.379190
N         -1.127044   -1.534358   -0.902382
N         -0.044547    3.022808    0.372701
N          1.337848   -1.342448   -0.379190
N          1.127044    1.534358   -0.902382
N          0.044547   -3.022808    0.372701
C         -2.112732    2.287053    0.298985
C         -2.096932   -2.370306   -0.149594
C         -1.337848    3.356339    0.746947
C         -1.278505   -3.630242    0.235392
C         -0.104160    1.846806   -0.318877
C          2.112732   -2.287053    0.298985
C          2.096932    2.370306   -0.149594
C          1.337848   -3.356339    0.746947
C          1.278505    3.630242    0.235392
C          0.104160   -1.846806   -0.318877
H         -3.182281    2.142214    0.439870
H         -2.969340   -2.615584   -0.770357
H         -2.431167   -1.855587    0.770877
H         -1.620498   -4.095269    1.169996
H         -1.586746    4.249885    1.312990
H         -1.342637   -0.521894   -0.861825
H         -1.269158   -4.377355   -0.576579
H          3.182281   -2.142214    0.439870
H          2.969340    2.615584   -0.770357
H          2.431167    1.855587    0.770877
H          1.620498    4.095269    1.169996
H          1.586746   -4.249885    1.312990
H          1.342637    0.521894   -0.861825
H          1.269158    4.377355   -0.576579

(2 dimer (Ci), angew, CI, NImag = 0, SCF Done = -713.578327098 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     0.000001 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.249282 (Hartree/Particle)
 Thermal correction to Energy=                           0.262959
 Thermal correction to Enthalpy=                         0.263903
 Thermal correction to Gibbs Free Energy=                0.206148
 Sum of electronic and zero-point Energies=           -715.757625
 Sum of electronic and thermal Energies=              -715.743948
 Sum of electronic and thermal Enthalpies=            -715.743004
 Sum of electronic and thermal Free Energies=         -715.800759
 
XYZ coordinates of optimized structure:
N         -3.213801   -0.249032    0.032932
N         -1.483612    1.127960   -0.518398
N         -1.311675   -1.388051   -0.353459
N          3.213801    0.249032   -0.032932
N          1.483612   -1.127960    0.518398
N          1.311675    1.388051    0.353459
C         -3.825820    1.074681   -0.074594
C         -3.569915   -1.589218    0.079026
C         -2.557985    1.953842    0.086007
C         -2.372247   -2.271216   -0.129607
C         -1.881965   -0.185300   -0.262482
C          3.825820   -1.074681    0.074594
C          3.569915    1.589218   -0.079026
C          2.557985   -1.953842   -0.086007
C          2.372247    2.271216    0.129607
C          1.881965    0.185300    0.262482
H         -4.576736   -1.934809    0.297294
H         -4.572866    1.251407    0.711097
H         -4.287147    1.198675   -1.069440
H         -2.652574    2.917375   -0.433027
H         -2.368479    2.130331    1.161298
H         -2.213933   -3.347929   -0.113485
H         -0.526573    1.349604   -0.189772
H          4.576736    1.934809   -0.297294
H          4.572866   -1.251407   -0.711097
H          4.287147   -1.198675    1.069440
H          2.652574   -2.917375    0.433027
H          2.368479   -2.130331   -1.161298
H          2.213933    3.347929    0.113485
H          0.526573   -1.349604    0.189772

(2, angew, C1, NImag = 0, SCF Done = -356.781844669 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 0.000001 0.001800 YES
 RMS Displacement     0.000000 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.124015 (Hartree/Particle)
 Thermal correction to Energy=                           0.130008
 Thermal correction to Enthalpy=                         0.130952
 Thermal correction to Gibbs Free Energy=                0.094050
 Sum of electronic and zero-point Energies=           -357.864420
 Sum of electronic and thermal Energies=              -357.858428
 Sum of electronic and thermal Enthalpies=            -357.857483
 Sum of electronic and thermal Free Energies=         -357.894385
 
XYZ coordinates of optimized structure:
N         -1.344865   -1.210179   -0.018431
N         -0.109014    0.676837    0.057023
N          1.179389   -1.183798   -0.216274
C         -2.169098   -0.083019    0.027117
C         -1.429861    1.101265    0.039426
C         -0.125749   -0.687790   -0.014707
C          2.061009   -0.064146    0.209356
C          1.238340    1.194935   -0.164943
H         -3.252294   -0.183089    0.064810
H         -1.722766    2.146639    0.089982
H          3.024994   -0.103918   -0.315575
H          2.230720   -0.073165    1.301554
H          1.466013    2.056412    0.477541
H          1.372162    1.469866   -1.225148
H          1.354748   -2.060236    0.273120

(2' dimer (C2), angew, C2, NImag = 0, SCF Done = -715.925906748 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000031 0.000450 YES
 RMS Force            0.000010 0.000300 YES
 Maximum Displacement 0.001770 0.001800 YES
 RMS Displacement     0.000715 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.296369 (Hartree/Particle)
 Thermal correction to Energy=                           0.310598
 Thermal correction to Enthalpy=                         0.311543
 Thermal correction to Gibbs Free Energy=                0.253723
 Sum of electronic and zero-point Energies=           -718.090570
 Sum of electronic and thermal Energies=              -718.076341
 Sum of electronic and thermal Enthalpies=            -718.075396
 Sum of electronic and thermal Free Energies=         -718.133216
 
XYZ coordinates of optimized structure:
N         -1.245460   -1.466291    0.055672
N         -1.167346    1.377207   -0.358097
N         -0.153721    3.290496    0.341389
N          1.245460    1.466291    0.055672
N          1.167346   -1.377207   -0.358097
N          0.153721   -3.290496    0.341389
C         -2.214884    2.393548   -0.186254
C         -2.058420   -2.653686    0.434559
C         -1.398008    3.698084   -0.318387
C         -1.167346   -3.873394    0.078240
C         -0.022434   -1.927806    0.022865
C          2.214884   -2.393548   -0.186254
C          2.058420    2.653686    0.434559
C          1.398008   -3.698084   -0.318387
C          1.167346    3.873394    0.078240
C          0.022434    1.927806    0.022865
H         -3.014772   -2.656816   -0.108799
H         -2.988836    2.300640   -0.961583
H         -2.688595    2.336280    0.811257
H         -2.270517   -2.640413    1.519950
H         -1.871291    4.554506    0.182464
H         -1.361994   -4.759097    0.699924
H         -1.338729    0.361030   -0.219705
H         -1.268487   -4.136484   -0.995564
H         -1.219908    3.939473   -1.386829
H          3.014772    2.656816   -0.108799
H          2.988836   -2.300640   -0.961583
H          2.688595   -2.336280    0.811257
H          2.270517    2.640413    1.519950
H          1.871291   -4.554506    0.182464
H          1.361994    4.759097    0.699924
H          1.338729   -0.361030   -0.219705
H          1.268487    4.136484   -0.995564
H          1.219908   -3.939473   -1.386829

(2' dimer (Ci), angew, CI, NImag = 0, SCF Done = -715.925654528 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 0.000004 0.001800 YES
 RMS Displacement     0.000002 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.296271 (Hartree/Particle)
 Thermal correction to Energy=                           0.310519
 Thermal correction to Enthalpy=                         0.311463
 Thermal correction to Gibbs Free Energy=                0.252785
 Sum of electronic and zero-point Energies=           -718.090491
 Sum of electronic and thermal Energies=              -718.076242
 Sum of electronic and thermal Enthalpies=            -718.075298
 Sum of electronic and thermal Free Energies=         -718.133977
 
XYZ coordinates of optimized structure:
N         -3.300454    0.039997   -0.329534
N         -1.453362   -1.276806    0.142188
N         -1.399625    1.172176    0.193084
N          3.300454   -0.039997    0.329534
N          1.453362    1.276806   -0.142188
N          1.399625   -1.172176   -0.193084
C         -3.861934   -1.235681    0.129964
C         -3.722865    1.363273    0.139322
C         -2.631771   -2.152248   -0.104016
C         -2.431351    2.168537   -0.126072
C         -1.933443   -0.068344   -0.000078
C          3.861934    1.235681   -0.129964
C          3.722865   -1.363273   -0.139322
C          2.631771    2.152248    0.104016
C          2.431351   -2.168537    0.126072
C          1.933443    0.068344    0.000078
H         -4.749273   -1.531230   -0.448086
H         -4.589531    1.743699   -0.419595
H         -4.115643   -1.182251    1.209467
H         -3.954289    1.344766    1.224539
H         -2.623269   -2.519531   -1.147341
H         -2.616861   -3.019202    0.572668
H         -2.387138    2.486865   -1.184011
H         -2.344134    3.051715    0.522916
H         -0.382975    1.338998    0.049163
H          4.749273    1.531230    0.448086
H          4.589531   -1.743699    0.419595
H          4.115643    1.182251   -1.209467
H          3.954289   -1.344766   -1.224539
H          2.623269    2.519531    1.147341
H          2.616861    3.019202   -0.572668
H          2.387138   -2.486865    1.184011
H          2.344134   -3.051715   -0.522916
H          0.382975   -1.338998   -0.049163

(2', angew, C1, NImag = 0, SCF Done = -357.954658346 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000010 0.000450 YES
 RMS Force            0.000002 0.000300 YES
 Maximum Displacement 0.000291 0.001800 YES
 RMS Displacement     0.000070 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.147491 (Hartree/Particle)
 Thermal correction to Energy=                           0.153840
 Thermal correction to Enthalpy=                         0.154785
 Thermal correction to Gibbs Free Energy=                0.117279
 Sum of electronic and zero-point Energies=           -359.029716
 Sum of electronic and thermal Energies=              -359.023367
 Sum of electronic and thermal Enthalpies=            -359.022422
 Sum of electronic and thermal Free Energies=         -359.059928
 
XYZ coordinates of optimized structure:
N         -1.210745   -1.288036    0.121757
N         -0.035502    0.665739   -0.330286
N          1.240978   -1.152418    0.190208
C         -2.171257   -0.171774   -0.114687
C         -1.353320    1.127193    0.126349
C         -0.059421   -0.710352   -0.016593
C          2.149881   -0.042037   -0.151105
C          1.250440    1.175290    0.150808
H         -3.034375   -0.261759    0.560163
H         -2.535322   -0.207371   -1.157947
H         -1.712823    1.991673   -0.449806
H         -1.321071    1.380016    1.206669
H          3.053557   -0.065865    0.474179
H          2.437017   -0.046129   -1.217960
H          1.566506    2.080632   -0.386372
H          1.463947   -2.095717   -0.110789
H          1.221510    1.377607    1.241483

(2x dimer (C2), angew, C2, NImag = 0, SCF Done = -791.649643189 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000005 0.000450 YES
 RMS Force            0.000001 0.000300 YES
 Maximum Displacement 0.000131 0.001800 YES
 RMS Displacement     0.000032 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.304275 (Hartree/Particle)
 Thermal correction to Energy=                           0.320570
 Thermal correction to Enthalpy=                         0.321514
 Thermal correction to Gibbs Free Energy=                0.258771
 Sum of electronic and zero-point Energies=           -794.050710
 Sum of electronic and thermal Energies=              -794.034416
 Sum of electronic and thermal Enthalpies=            -794.033472
 Sum of electronic and thermal Free Energies=         -794.096214
 
XYZ coordinates of optimized structure:
N         -1.392030   -1.187500    0.168560
N         -1.006130    1.623930   -0.041160
N         -0.612850   -3.264880   -0.261270
N          1.392030    1.187500    0.168560
N          1.006130   -1.623930   -0.041160
N          0.612850    3.264880   -0.261270
C         -2.981350    3.070810   -0.330630
C         -2.563270   -2.067320    0.056800
C         -1.935130   -3.451890    0.345310
C         -1.656640    2.883910   -0.120230
C         -0.612850    3.993390    0.091070
C         -0.280860   -1.920110   -0.056620
C          2.981350   -3.070810   -0.330630
C          2.563270    2.067320    0.056800
C          1.935130    3.451890    0.345310
C          1.656640   -2.883910   -0.120230
C          0.612850   -3.993390    0.091070
C          0.280860    1.920110   -0.056620
H         -3.650770    2.217650   -0.453780
H         -3.399060    4.078100   -0.369840
H         -3.335500   -1.791900    0.788570
H         -2.995040   -2.041770   -0.959910
H         -2.490290   -4.278050   -0.120160
H         -1.850020   -3.624550    1.437780
H         -1.399740   -0.148380    0.091190
H         -0.778230    4.872430   -0.547150
H         -0.586250    4.304840    1.156200
H          3.650770   -2.217650   -0.453780
H          3.399060   -4.078100   -0.369840
H          3.335500    1.791900    0.788570
H          2.995040    2.041770   -0.959910
H          2.490290    4.278050   -0.120160
H          1.850020    3.624550    1.437780
H          1.399740    0.148380    0.091190
H          0.778230   -4.872430   -0.547150
H          0.586250   -4.304840    1.156200

(2x dimer (Ci), angew, CI, NImag = 0, SCF Done = -791.649626717 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000048 0.000450 YES
 RMS Force            0.000009 0.000300 YES
 Maximum Displacement 0.001572 0.001800 YES
 RMS Displacement     0.000564 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.304209 (Hartree/Particle)
 Thermal correction to Energy=                           0.320535
 Thermal correction to Enthalpy=                         0.321479
 Thermal correction to Gibbs Free Energy=                0.257876
 Sum of electronic and zero-point Energies=           -794.050706
 Sum of electronic and thermal Energies=              -794.034381
 Sum of electronic and thermal Enthalpies=            -794.033437
 Sum of electronic and thermal Free Energies=         -794.097040
 
XYZ coordinates of optimized structure:
N         -3.254514   -0.669161    0.316651
N         -1.649908    0.966240   -0.025183
N         -1.155605   -1.429223   -0.029242
N          3.254514    0.669161   -0.316651
N          1.649908   -0.966240    0.025183
N          1.155605    1.429223    0.029242
C         -4.007665    0.505749   -0.141852
C         -3.404645   -2.038678   -0.187437
C         -3.145669    2.922853    0.087233
C         -2.925383    1.590125   -0.009890
C         -2.008200   -2.610291    0.157428
C         -1.915519   -0.322096    0.094608
C          4.007665   -0.505749    0.141852
C          3.404645    2.038678    0.187437
C          3.145669   -2.922853   -0.087233
C          2.925383   -1.590125    0.009890
C          2.008200    2.610291   -0.157428
C          1.915519    0.322096   -0.094608
H         -4.896626    0.702215    0.473446
H         -4.308106    0.383432   -1.203459
H         -4.221443   -2.576264    0.313801
H         -4.162865    3.317714    0.084487
H         -3.570240   -2.041635   -1.284299
H         -2.309842    3.621097    0.158250
H         -1.982244   -2.968727    1.202112
H         -1.706745   -3.425473   -0.515224
H         -0.114749   -1.406752    0.013491
H          4.896626   -0.702215   -0.473446
H          4.308106   -0.383432    1.203459
H          4.221443    2.576264   -0.313801
H          4.162865   -3.317714   -0.084487
H          3.570240    2.041635    1.284299
H          2.309842   -3.621097   -0.158250
H          1.982244    2.968727   -1.202112
H          1.706745    3.425473    0.515224
H          0.114749    1.406752   -0.013491

(2x, angew, C1, NImag = 0, SCF Done = -395.815090318 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000005 0.000450 YES
 RMS Force            0.000001 0.000300 YES
 Maximum Displacement 0.001090 0.001800 YES
 RMS Displacement     0.000205 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.151497 (Hartree/Particle)
 Thermal correction to Energy=                           0.158854
 Thermal correction to Enthalpy=                         0.159798
 Thermal correction to Gibbs Free Energy=                0.119917
 Sum of electronic and zero-point Energies=           -397.007891
 Sum of electronic and thermal Energies=              -397.000534
 Sum of electronic and thermal Enthalpies=            -396.999590
 Sum of electronic and thermal Free Energies=         -397.039471
 
XYZ coordinates of optimized structure:
N         -0.924872   -1.202336    0.128502
N          1.530206   -1.193874    0.158628
N          0.353180    0.685250   -0.313781
C         -3.137186   -0.140894   -0.102478
C         -1.792318   -0.073420    0.027974
C         -0.952205    1.214312    0.105400
C          2.499576   -0.133220   -0.171866
C          1.669171    1.129798    0.148625
C          0.263593   -0.681679   -0.019882
H         -3.734657    0.770183   -0.170516
H         -3.639372   -1.109120   -0.129261
H         -1.314508    2.013436   -0.555963
H         -0.901003    1.585927    1.150018
H          3.401659   -0.216595    0.449930
H          2.780285   -0.143888   -1.239991
H          2.022236    2.017232   -0.394802
H          1.703389   -2.162280   -0.088671
H          1.668583    1.332434    1.239171

(2y dimer (C2), angew, C2, NImag = 0, SCF Done = -791.643339120 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 0.000008 0.001800 YES
 RMS Displacement     0.000002 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.304009 (Hartree/Particle)
 Thermal correction to Energy=                           0.320615
 Thermal correction to Enthalpy=                         0.321559
 Thermal correction to Gibbs Free Energy=                0.258225
 Sum of electronic and zero-point Energies=           -794.045201
 Sum of electronic and thermal Energies=              -794.028594
 Sum of electronic and thermal Enthalpies=            -794.027650
 Sum of electronic and thermal Free Energies=         -794.090984
 
XYZ coordinates of optimized structure:
N         -1.244046    1.328814   -0.360602
N         -1.178143   -1.515403    0.020611
N         -0.288984    3.275012    0.274864
N          1.244046   -1.328814   -0.360602
N          1.178143    1.515403    0.020611
N          0.288984   -3.275012    0.274864
C         -2.331625    2.289416   -0.112649
C         -1.951431   -2.754355    0.313491
C         -1.603890    3.652218   -0.232094
C         -1.178143   -5.235205   -0.008421
C         -0.954138   -3.913267    0.176736
C         -0.063803    1.917838   -0.011666
C          2.331625   -2.289416   -0.112649
C          1.951431    2.754355    0.313491
C          1.603890   -3.652218   -0.232094
C          1.178143    5.235205   -0.008421
C          0.954138    3.913267    0.176736
C          0.063803   -1.917838   -0.011666
H         -3.131713    2.177664   -0.857882
H         -2.795352   -2.859272   -0.385921
H         -2.758665    2.172509    0.900198
H         -2.357265   -2.716383    1.340865
H         -2.199640   -5.610584   -0.077209
H         -2.070760    4.438214    0.378426
H         -1.534632    3.988129   -1.284817
H         -1.366961    0.303368   -0.237006
H         -0.353775   -5.948571   -0.073157
H          3.131713   -2.177664   -0.857882
H          2.795352    2.859272   -0.385921
H          2.758665   -2.172509    0.900198
H          2.357265    2.716383    1.340865
H          2.199640    5.610584   -0.077209
H          2.070760   -4.438214    0.378426
H          1.534632   -3.988129   -1.284817
H          1.366961   -0.303368   -0.237006
H          0.353775    5.948571   -0.073157

(2y dimer (Ci), angew, CI, NImag = 0, SCF Done = -791.643183265 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 0.000018 0.001800 YES
 RMS Displacement     0.000004 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.303912 (Hartree/Particle)
 Thermal correction to Energy=                           0.320535
 Thermal correction to Enthalpy=                         0.321479
 Thermal correction to Gibbs Free Energy=                0.257346
 Sum of electronic and zero-point Energies=           -794.045234
 Sum of electronic and thermal Energies=              -794.028611
 Sum of electronic and thermal Enthalpies=            -794.027667
 Sum of electronic and thermal Free Energies=         -794.091800
 
XYZ coordinates of optimized structure:
N         -3.269093    0.380869   -0.288436
N         -1.566474   -1.125192    0.093099
N         -1.279083    1.314063    0.227639
N          3.269093   -0.380869    0.288436
N          1.566474    1.125192   -0.093099
N          1.279083   -1.314063   -0.227639
C         -5.283491   -0.969655    0.150947
C         -3.955814   -0.819133   -0.065237
C         -3.586767    1.755747    0.080601
C         -2.839330   -1.871433   -0.113582
C         -2.197005    2.409029   -0.127106
C         -1.918865    0.129702    0.007040
C          5.283491    0.969655   -0.150947
C          3.955814    0.819133    0.065237
C          3.586767   -1.755747   -0.080601
C          2.839330    1.871433    0.113582
C          2.197005   -2.409029    0.127106
C          1.918865   -0.129702   -0.007040
H         -5.962306   -0.114213    0.141119
H         -5.698881   -1.963506    0.320647
H         -4.361013    2.188119   -0.569039
H         -3.911447    1.811645    1.137664
H         -2.969632   -2.638755    0.665178
H         -2.829805   -2.375740   -1.097162
H         -2.075158    2.720471   -1.180575
H         -2.042918    3.278237    0.527689
H         -0.248987    1.382662    0.097225
H          5.962306    0.114213   -0.141119
H          5.698881    1.963506   -0.320647
H          4.361013   -2.188119    0.569039
H          3.911447   -1.811645   -1.137664
H          2.969632    2.638755   -0.665178
H          2.829805    2.375740    1.097162
H          2.075158   -2.720471    1.180575
H          2.042918   -3.278237   -0.527689
H          0.248987   -1.382662   -0.097225

(2y, angew, C1, NImag = 0, SCF Done = -395.812946515 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000003 0.000450 YES
 RMS Force            0.000001 0.000300 YES
 Maximum Displacement 0.000159 0.001800 YES
 RMS Displacement     0.000033 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.151304 (Hartree/Particle)
 Thermal correction to Energy=                           0.158813
 Thermal correction to Enthalpy=                         0.159757
 Thermal correction to Gibbs Free Energy=                0.119488
 Sum of electronic and zero-point Energies=           -397.006556
 Sum of electronic and thermal Energies=              -396.999047
 Sum of electronic and thermal Enthalpies=            -396.998102
 Sum of electronic and thermal Free Energies=         -397.038372
 
XYZ coordinates of optimized structure:
N         -1.818779   -0.788282   -0.258720
N          0.412862   -1.829320   -0.106385
N          0.020552    0.416366    0.282556
C         -2.265427    0.562511    0.140079
C         -0.985485    1.401852   -0.089540
C         -0.454276   -0.873274   -0.016112
C          2.228209    1.431289   -0.135458
C          1.713318   -1.129404    0.109475
C          1.406087    0.375780    0.067954
H         -3.103723    0.897373   -0.486473
H         -2.558567    0.606768    1.204228
H         -2.383729   -1.592528   -0.003849
H         -0.947732    2.294425    0.551175
H         -0.877048    1.699110   -1.150552
H          3.293818    1.267864   -0.299625
H          2.436882   -1.422696   -0.666153
H          2.129975   -1.411202    1.093120
H          1.853126    2.457018   -0.122418

(2z dimer (C2), angew, C2, NImag = 0, SCF Done = -867.365376028 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000008 0.000450 YES
 RMS Force            0.000002 0.000300 YES
 Maximum Displacement 0.000163 0.001800 YES
 RMS Displacement     0.000040 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.312439 (Hartree/Particle)
 Thermal correction to Energy=                           0.330940
 Thermal correction to Enthalpy=                         0.331884
 Thermal correction to Gibbs Free Energy=                0.264144
 Sum of electronic and zero-point Energies=           -870.011912
 Sum of electronic and thermal Energies=              -869.993411
 Sum of electronic and thermal Enthalpies=            -869.992467
 Sum of electronic and thermal Free Energies=         -870.060207
 
XYZ coordinates of optimized structure:
N         -1.230830    1.456200    0.024920
N         -1.218870   -1.379390    0.239810
N         -0.130920   -3.288440   -0.240120
N          1.230830   -1.456200    0.024920
N          1.218870    1.379390    0.239810
N          0.130920    3.288440   -0.240120
C         -3.394160    2.614340   -0.211810
C         -2.245880   -2.407180    0.003170
C         -2.040990    2.622260   -0.096390
C         -1.451360   -3.725400    0.203950
C         -1.451360    5.152130    0.076000
C         -1.152670    3.838040   -0.081980
C         -0.003930   -1.920770   -0.001900
C          3.394160   -2.614340   -0.211810
C          2.245880    2.407180    0.003170
C          2.040990   -2.622260   -0.096390
C          1.451360   -5.152130    0.076000
C          1.451360    3.725400    0.203950
C          1.152670   -3.838040   -0.081980
C          0.003930    1.920770   -0.001900
H         -3.947590    3.549280   -0.309620
H         -3.944620    1.672090   -0.204100
H         -3.073960   -2.305750    0.718190
H         -2.642230   -2.350020   -1.026350
H         -2.486980    5.462960    0.214470
H         -1.840640   -4.550000   -0.409360
H         -1.423950   -4.030130    1.267540
H         -1.379620   -0.351710    0.171510
H         -0.671250    5.915910    0.059190
H          3.947590   -3.549280   -0.309620
H          3.944620   -1.672090   -0.204100
H          3.073960    2.305750    0.718190
H          2.642230    2.350020   -1.026350
H          2.486980   -5.462960    0.214470
H          1.840640    4.550000   -0.409360
H          1.423950    4.030130    1.267540
H          1.379620    0.351710    0.171510
H          0.671250   -5.915910    0.059190

(2z dimer (Ci), angew, CI, NImag = 0, SCF Done = -867.365248375 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000039 0.000450 YES
 RMS Force            0.000006 0.000300 YES
 Maximum Displacement 0.001247 0.001800 YES
 RMS Displacement     0.000428 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.312396 (Hartree/Particle)
 Thermal correction to Energy=                           0.330903
 Thermal correction to Enthalpy=                         0.331847
 Thermal correction to Gibbs Free Energy=                0.263435
 Sum of electronic and zero-point Energies=           -870.011917
 Sum of electronic and thermal Energies=              -869.993411
 Sum of electronic and thermal Enthalpies=            -869.992467
 Sum of electronic and thermal Free Energies=         -870.060879
 
XYZ coordinates of optimized structure:
N         -3.201152   -0.784783    0.270727
N         -1.678176    0.909236   -0.035293
N         -1.100188   -1.480513   -0.125868
N          3.201152    0.784783   -0.270727
N          1.678176   -0.909236    0.035293
N          1.100188    1.480513    0.125868
C         -5.339144    0.367683   -0.150903
C         -3.996134    0.351065    0.041643
C         -3.350023   -2.185113   -0.114786
C         -3.257402    2.798623    0.081813
C         -2.987117    1.468644    0.030880
C         -1.903055   -2.684370    0.143628
C         -1.882486   -0.392135    0.045589
C          5.339144   -0.367683    0.150903
C          3.996134   -0.351065   -0.041643
C          3.350023    2.185113    0.114786
C          3.257402   -2.798623   -0.081813
C          2.987117   -1.468644   -0.030880
C          1.903055    2.684370   -0.143628
C          1.882486    0.392135   -0.045589
H         -5.928662   -0.550344   -0.107203
H         -5.850365    1.310746   -0.344796
H         -4.287388    3.152963    0.141246
H         -4.092795   -2.706618    0.504856
H         -3.628396   -2.268083   -1.182715
H         -2.447023    3.529185    0.060806
H         -1.791521   -3.015763    1.191396
H         -1.617900   -3.504553   -0.529690
H         -0.061536   -1.425325   -0.052786
H          5.928662    0.550344    0.107203
H          5.850365   -1.310746    0.344796
H          4.287388   -3.152963   -0.141246
H          4.092795    2.706618   -0.504856
H          3.628396    2.268083    1.182715
H          2.447023   -3.529185   -0.060806
H          1.791521    3.015763   -1.191396
H          1.617900    3.504553    0.529690
H          0.061536    1.425325    0.052786

(2z, angew, C1, NImag = 0, SCF Done = -433.672974190 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 0.000203 0.001800 YES
 RMS Displacement     0.000038 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.155621 (Hartree/Particle)
 Thermal correction to Energy=                           0.164055
 Thermal correction to Enthalpy=                         0.164999
 Thermal correction to Gibbs Free Energy=                0.122630
 Sum of electronic and zero-point Energies=           -434.988222
 Sum of electronic and thermal Energies=              -434.979788
 Sum of electronic and thermal Enthalpies=            -434.978844
 Sum of electronic and thermal Free Energies=         -435.021213
 
XYZ coordinates of optimized structure:
N         -1.855856   -1.150205   -0.214764
N         -0.389474    0.499880    0.244826
N          0.577152   -1.563603   -0.099077
C         -2.637466    0.046802    0.160002
C         -1.623938    1.187291   -0.109905
C         -0.521894   -0.865436   -0.007049
C          2.927578   -0.849097    0.076917
C          1.601198   -0.569502    0.009210
C          1.509273    2.035020   -0.100778
C          0.970007    0.798389    0.045595
H         -3.540537    0.133047   -0.459483
H         -2.918746    0.036511    1.227856
H         -2.189684   -2.076538    0.032080
H         -1.805763    2.066793    0.523768
H         -1.620180    1.487714   -1.175025
H          3.660887   -0.045898    0.168135
H          3.270888   -1.883891    0.036595
H          2.580130    2.145204   -0.272900
H          0.891711    2.933752   -0.041878

