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

(1a (C2v), original, C2V, NImag = 0, SCF Done = -299.742371479 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000107 0.000450 YES
 RMS Force            0.000026 0.000300 YES
 Maximum Displacement 0.000178 0.001800 YES
 RMS Displacement     0.000057 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.075441 (Hartree/Particle)
 Thermal correction to Energy=                           0.080348
 Thermal correction to Enthalpy=                         0.081292
 Thermal correction to Gibbs Free Energy=                0.048120
 Sum of electronic and zero-point Energies=           -300.609499
 Sum of electronic and thermal Energies=              -300.604593
 Sum of electronic and thermal Enthalpies=            -300.603648
 Sum of electronic and thermal Free Energies=         -300.636821
 
XYZ coordinates of optimized structure:
O          0.000000    0.000000    2.050824
N         -0.000000   -1.090143   -0.053992
N         -0.000000    1.090143   -0.053992
C         -0.000000   -0.685275   -1.390666
C         -0.000000    0.685275   -1.390666
C          0.000000    0.000000    0.815650
H         -0.000000   -2.040642    0.291957
H         -0.000000   -1.385282   -2.220255
H         -0.000000    1.385282   -2.220255
H          0.000000    2.040642    0.291957

(1a dimer (C2h), original, C2H, NImag = 0, SCF Done = -599.506979395 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000013 0.000450 YES
 RMS Force            0.000004 0.000300 YES
 Maximum Displacement 0.000308 0.001800 YES
 RMS Displacement     0.000098 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.153251 (Hartree/Particle)
 Thermal correction to Energy=                           0.163970
 Thermal correction to Enthalpy=                         0.164914
 Thermal correction to Gibbs Free Energy=                0.115614
 Sum of electronic and zero-point Energies=           -601.252855
 Sum of electronic and thermal Energies=              -601.242136
 Sum of electronic and thermal Enthalpies=            -601.241191
 Sum of electronic and thermal Free Energies=         -601.290491
 
XYZ coordinates of optimized structure:
O         -1.673604   -0.846694    0.000000
O          1.673604    0.846694    0.000000
N         -3.147440    0.999433    0.000000
N         -1.006724    1.432692    0.000000
N          3.147440   -0.999433    0.000000
N          1.006724   -1.432692    0.000000
C         -3.021316    2.390168    0.000000
C         -1.904407    0.389871    0.000000
C         -1.673604    2.654181    0.000000
C          3.021316   -2.390168    0.000000
C          1.904407   -0.389871    0.000000
C          1.673604   -2.654181    0.000000
H         -4.005982    0.464381    0.000000
H         -3.875096    3.060083    0.000000
H         -1.147084    3.603544    0.000000
H         -0.025329   -1.277255    0.000000
H          4.005982   -0.464381    0.000000
H          3.875096   -3.060083    0.000000
H          1.147084   -3.603544    0.000000
H          0.025329    1.277255    0.000000

(1a' (C2), original, C2, NImag = 0, SCF Done = -300.926105207 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000043 0.000450 YES
 RMS Force            0.000012 0.000300 YES
 Maximum Displacement 0.000928 0.001800 YES
 RMS Displacement     0.000344 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.100326 (Hartree/Particle)
 Thermal correction to Energy=                           0.105436
 Thermal correction to Enthalpy=                         0.106380
 Thermal correction to Gibbs Free Energy=                0.072637
 Sum of electronic and zero-point Energies=           -301.784503
 Sum of electronic and thermal Energies=              -301.779393
 Sum of electronic and thermal Enthalpies=            -301.778448
 Sum of electronic and thermal Free Energies=         -301.812191
 
XYZ coordinates of optimized structure:
O         -0.000000   -0.000000    2.098592
N         -0.000000   -1.120783    0.033140
N          0.000000    1.120783    0.033140
C         -0.296517    0.710693   -1.341891
C         -0.000000   -0.000000    0.871173
C          0.296517   -0.710693   -1.341891
H         -1.383119    0.673829   -1.539282
H         -0.424986    1.954588    0.426302
H         -0.189652   -1.368269   -2.075543
H          1.383119   -0.673829   -1.539282
H          0.424986   -1.954588    0.426302
H          0.189652    1.368269   -2.075543

(1a' dimer (C2), original, C2, NImag = 0, SCF Done = -601.869508238 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000008 0.000450 YES
 RMS Force            0.000001 0.000300 YES
 Maximum Displacement 0.000563 0.001800 YES
 RMS Displacement     0.000121 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.202503 (Hartree/Particle)
 Thermal correction to Energy=                           0.214165
 Thermal correction to Enthalpy=                         0.215109
 Thermal correction to Gibbs Free Energy=                0.163283
 Sum of electronic and zero-point Energies=           -603.594525
 Sum of electronic and thermal Energies=              -603.582863
 Sum of electronic and thermal Enthalpies=            -603.581919
 Sum of electronic and thermal Free Energies=         -603.633745
 
XYZ coordinates of optimized structure:
O         -1.670128   -0.855977   -0.030420
O          1.670128    0.855977   -0.030420
N         -1.145307   -3.120022   -0.328844
N         -0.488877    1.716951    0.281909
N          1.145307    3.120022   -0.328844
N          0.488877   -1.716951    0.281909
C         -1.145307    2.984025   -0.038015
C         -0.848384   -1.789219   -0.020633
C         -0.030828   -3.968632    0.109184
C          1.145307   -2.984025   -0.038015
C          0.848384    1.789219   -0.020633
C          0.030828    3.968632    0.109184
H         -2.103285   -3.399282   -0.141426
H         -1.966881    3.201094    0.658153
H         -1.531513    2.989812   -1.073370
H         -0.967748    0.807090    0.191332
H         -0.142929   -4.281095    1.163224
H         -0.077711    4.856018   -0.529229
H          2.103285    3.399282   -0.141426
H          1.966881   -3.201094    0.658153
H          1.531513   -2.989812   -1.073370
H          0.967748   -0.807090    0.191332
H          0.142929    4.281095    1.163224
H          0.077711   -4.856018   -0.529229

(1a' dimer (Ci), original, CI, NImag = 0, SCF Done = -601.869369936 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000006 0.000450 YES
 RMS Force            0.000001 0.000300 YES
 Maximum Displacement 0.000192 0.001800 YES
 RMS Displacement     0.000061 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.202450 (Hartree/Particle)
 Thermal correction to Energy=                           0.214126
 Thermal correction to Enthalpy=                         0.215070
 Thermal correction to Gibbs Free Energy=                0.162458
 Sum of electronic and zero-point Energies=           -603.594477
 Sum of electronic and thermal Energies=              -603.582801
 Sum of electronic and thermal Enthalpies=            -603.581857
 Sum of electronic and thermal Free Energies=         -603.634469
 
XYZ coordinates of optimized structure:
O         -0.953528    1.628347   -0.051301
O          0.953528   -1.628347    0.051301
N         -3.188461    0.992029    0.252779
N         -1.682748   -0.593752   -0.223127
N          3.188461   -0.992029   -0.252779
N          1.682748    0.593752    0.223127
C         -3.963217   -0.197269   -0.120931
C         -2.915422   -1.301200    0.120341
C         -1.837216    0.753989   -0.016338
C          3.963217    0.197269    0.120931
C          2.915422    1.301200   -0.120341
C          1.837216   -0.753989    0.016338
H         -4.854587   -0.314689    0.510321
H         -4.261875   -0.174724   -1.184667
H         -3.519011    1.917080   -0.003876
H         -3.070697   -2.178383   -0.522459
H         -2.919194   -1.617785    1.179085
H         -0.747741   -1.014274   -0.103800
H          4.854587    0.314689   -0.510321
H          4.261875    0.174724    1.184667
H          3.519011   -1.917080    0.003876
H          3.070697    2.178383    0.522459
H          2.919194    1.617785   -1.179085
H          0.747741    1.014274    0.103800

(1b (Cs), original, CS, NImag = 0, SCF Done = -319.561267839 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000069 0.000450 YES
 RMS Force            0.000024 0.000300 YES
 Maximum Displacement 0.000270 0.001800 YES
 RMS Displacement     0.000073 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.062756 (Hartree/Particle)
 Thermal correction to Energy=                           0.067410
 Thermal correction to Enthalpy=                         0.068354
 Thermal correction to Gibbs Free Energy=                0.034914
 Sum of electronic and zero-point Energies=           -320.456716
 Sum of electronic and thermal Energies=              -320.452063
 Sum of electronic and thermal Enthalpies=            -320.451118
 Sum of electronic and thermal Free Energies=         -320.484558
 
XYZ coordinates of optimized structure:
O         -1.124999   -0.024779    0.000000
O         -0.038991    2.021273    0.000000
N          1.084091   -0.052334    0.000000
C         -0.695484   -1.344344    0.000000
C         -0.000000    0.805011    0.000000
C          0.662453   -1.385954    0.000000
H         -1.456984   -2.116512    0.000000
H          2.034412    0.293155    0.000000
H          1.344036   -2.230536    0.000000

(1b dimer (C2h), original, C2H, NImag = 0, SCF Done = -639.145873748 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000013 0.000450 YES
 RMS Force            0.000003 0.000300 YES
 Maximum Displacement 0.000281 0.001800 YES
 RMS Displacement     0.000096 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.128054 (Hartree/Particle)
 Thermal correction to Energy=                           0.138301
 Thermal correction to Enthalpy=                         0.139245
 Thermal correction to Gibbs Free Energy=                0.090658
 Sum of electronic and zero-point Energies=           -640.945063
 Sum of electronic and thermal Energies=              -640.934816
 Sum of electronic and thermal Enthalpies=            -640.933872
 Sum of electronic and thermal Free Energies=         -640.982459
 
XYZ coordinates of optimized structure:
O         -3.151985    0.986361    0.000000
O         -1.685544   -0.788300    0.000000
O          3.151985   -0.986361    0.000000
O          1.685544    0.788300    0.000000
N         -0.996305    1.468532    0.000000
N          0.996305   -1.468532    0.000000
C         -3.009119    2.368880    0.000000
C         -1.885269    0.432814    0.000000
C         -1.685544    2.682135    0.000000
C          3.009119   -2.368880    0.000000
C          1.885269   -0.432814    0.000000
C          1.685544   -2.682135    0.000000
H         -3.917085    2.961272    0.000000
H         -1.186819    3.646077    0.000000
H         -0.029764   -1.310634    0.000000
H          3.917085   -2.961272    0.000000
H          1.186819   -3.646077    0.000000
H          0.029764    1.310634    0.000000

(1b' dimer (C2), original, C2, NImag = 0, SCF Done = -641.524005607 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000020 0.000450 YES
 RMS Force            0.000004 0.000300 YES
 Maximum Displacement 0.000995 0.001800 YES
 RMS Displacement     0.000271 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.177301 (Hartree/Particle)
 Thermal correction to Energy=                           0.188733
 Thermal correction to Enthalpy=                         0.189678
 Thermal correction to Gibbs Free Energy=                0.138029
 Sum of electronic and zero-point Energies=           -643.305966
 Sum of electronic and thermal Energies=              -643.294533
 Sum of electronic and thermal Enthalpies=            -643.293589
 Sum of electronic and thermal Free Energies=         -643.345238
 
XYZ coordinates of optimized structure:
O         -1.686003    2.859500    0.203475
O         -0.331816   -1.823832   -0.009369
O          1.686003   -2.859500    0.203475
O          0.331816    1.823832   -0.009369
N         -1.685581    0.667021   -0.264676
N          1.685581   -0.667021   -0.264676
C         -3.066006    2.474578   -0.040672
C         -3.066006    0.946097    0.112817
C         -0.896340    1.756425   -0.024173
C          3.066006   -2.474578   -0.040672
C          3.066006   -0.946097    0.112817
C          0.896340   -1.756425   -0.024173
H         -3.781240    0.459922   -0.564837
H         -3.696555    2.999537    0.686918
H         -3.328722    2.777876   -1.066221
H         -3.275904    0.635554    1.151060
H         -1.257112   -0.267805   -0.194866
H          3.781240   -0.459922   -0.564837
H          3.696555   -2.999537    0.686918
H          3.328722   -2.777876   -1.066221
H          3.275904   -0.635554    1.151060
H          1.257112    0.267805   -0.194866

(1b' dimer (Ci), original, CI, NImag = 0, SCF Done = -641.523919909 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000019 0.000450 YES
 RMS Force            0.000003 0.000300 YES
 Maximum Displacement 0.000531 0.001800 YES
 RMS Displacement     0.000180 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.177279 (Hartree/Particle)
 Thermal correction to Energy=                           0.188717
 Thermal correction to Enthalpy=                         0.189661
 Thermal correction to Gibbs Free Energy=                0.137312
 Sum of electronic and zero-point Energies=           -643.305952
 Sum of electronic and thermal Energies=              -643.294514
 Sum of electronic and thermal Enthalpies=            -643.293570
 Sum of electronic and thermal Free Energies=         -643.345919
 
XYZ coordinates of optimized structure:
O         -3.154394   -1.065962   -0.164449
O         -0.946143   -1.604340   -0.009504
O          3.154394    1.065962    0.164449
O          0.946143    1.604340    0.009504
N         -1.703746    0.595727    0.231995
N          1.703746   -0.595727   -0.231995
C         -3.936682    0.133373    0.084353
C         -2.939990    1.284922   -0.117262
C         -1.828609   -0.747657    0.017935
C          3.936682   -0.133373   -0.084353
C          2.939990   -1.284922    0.117262
C          1.828609    0.747657   -0.017935
H         -4.778324    0.139031   -0.618629
H         -4.303142    0.092913    1.122057
H         -3.140022    2.130898    0.554640
H         -2.927333    1.641728   -1.161751
H         -0.769418    1.021853    0.143261
H          4.778324   -0.139031    0.618629
H          4.303142   -0.092913   -1.122057
H          3.140022   -2.130898   -0.554640
H          2.927333   -1.641728    1.161751
H          0.769418   -1.021853   -0.143261

(1b', original, C1, NImag = 0, SCF Done = -320.752361496 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000008 0.000450 YES
 RMS Force            0.000003 0.000300 YES
 Maximum Displacement 0.000854 0.001800 YES
 RMS Displacement     0.000278 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.087723 (Hartree/Particle)
 Thermal correction to Energy=                           0.092696
 Thermal correction to Enthalpy=                         0.093640
 Thermal correction to Gibbs Free Energy=                0.059372
 Sum of electronic and zero-point Energies=           -321.639923
 Sum of electronic and thermal Energies=              -321.634950
 Sum of electronic and thermal Enthalpies=            -321.634006
 Sum of electronic and thermal Free Energies=         -321.668274
 
XYZ coordinates of optimized structure:
O          2.074459   -0.020638    0.040248
O          0.077976   -1.138914    0.096131
N          0.022187    1.085930   -0.212541
C         -1.341383    0.740010    0.180297
C         -1.303524   -0.762665   -0.131821
C          0.861558   -0.006905   -0.014937
H         -2.089970    1.270956   -0.423838
H         -1.934613   -1.371347    0.526968
H         -1.547958   -0.959078   -1.187646
H         -1.528779    0.927005    1.252145
H          0.426622    1.984721    0.027884

(1c (Cs), original, CS, NImag = 0, SCF Done = -642.223784001 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000123 0.000450 YES
 RMS Force            0.000028 0.000300 YES
 Maximum Displacement 0.000196 0.001800 YES
 RMS Displacement     0.000065 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.059653 (Hartree/Particle)
 Thermal correction to Energy=                           0.064727
 Thermal correction to Enthalpy=                         0.065671
 Thermal correction to Gibbs Free Energy=                0.030856
 Sum of electronic and zero-point Energies=           -643.075858
 Sum of electronic and thermal Energies=              -643.070784
 Sum of electronic and thermal Enthalpies=            -643.069840
 Sum of electronic and thermal Free Energies=         -643.104655
 
XYZ coordinates of optimized structure:
O         -0.246364    2.150630   -0.000000
N          1.256187    0.358337    0.000000
C          1.304793   -1.031437    0.000000
C          0.068248   -1.608017    0.000000
C          0.000000    0.949962   -0.000000
H         -0.156041   -2.672669    0.000000
H          2.267258   -1.540710    0.000000
H          2.073896    0.959701    0.000000
S         -1.202860   -0.395173   -0.000000

(1c dimer (C2h), original, C2H, NImag = 0, SCF Done = -1284.46759441 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000016 0.000450 YES
 RMS Force            0.000005 0.000300 YES
 Maximum Displacement 0.000508 0.001800 YES
 RMS Displacement     0.000175 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.121384 (Hartree/Particle)
 Thermal correction to Energy=                           0.132684
 Thermal correction to Enthalpy=                         0.133628
 Thermal correction to Gibbs Free Energy=                0.082037
 Sum of electronic and zero-point Energies=          -1286.183105
 Sum of electronic and thermal Energies=             -1286.171805
 Sum of electronic and thermal Enthalpies=           -1286.170861
 Sum of electronic and thermal Free Energies=        -1286.222452
 
XYZ coordinates of optimized structure:
O         -1.492886    1.052651    0.000000
O          1.492886   -1.052651    0.000000
N         -0.779709   -1.618541    0.000000
N          0.779709    1.618541    0.000000
C         -1.622356   -2.719966    0.000000
C         -0.955229   -3.913209    0.000000
C         -0.564875    1.885710    0.000000
C          1.622356    2.719966    0.000000
C          0.955229    3.913209    0.000000
C          0.564875   -1.885710    0.000000
H         -2.700962   -2.570313    0.000000
H         -1.386785   -4.911841    0.000000
H         -1.103125   -0.627790    0.000000
H          2.700962    2.570313    0.000000
H          1.386785    4.911841    0.000000
H          1.103125    0.627790    0.000000
S         -0.779709    3.659051    0.000000
S          0.779709   -3.659051    0.000000

(1c' dimer (C2), original, C2, NImag = 0, SCF Done = -1286.83448812 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000003 0.000450 YES
 RMS Force            0.000000 0.000300 YES
 Maximum Displacement 0.000410 0.001800 YES
 RMS Displacement     0.000096 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.170112 (Hartree/Particle)
 Thermal correction to Energy=                           0.182568
 Thermal correction to Enthalpy=                         0.183513
 Thermal correction to Gibbs Free Energy=                0.128943
 Sum of electronic and zero-point Energies=          -1288.535158
 Sum of electronic and thermal Energies=             -1288.522702
 Sum of electronic and thermal Enthalpies=           -1288.521758
 Sum of electronic and thermal Free Energies=        -1288.576327
 
XYZ coordinates of optimized structure:
O         -1.533093    1.012503    0.069411
O          1.533093   -1.012503    0.069411
N         -0.686066   -1.695305    0.198283
N          0.686066    1.695305    0.198283
C         -1.533093   -2.827552   -0.155417
C         -0.723125   -4.072649    0.228136
C         -0.653758    1.883634    0.050080
C          1.533093    2.827552   -0.155417
C          0.723125    4.072649    0.228136
C          0.653758   -1.883634    0.050080
H         -2.478485   -2.777940    0.404620
H         -1.753721   -2.830748   -1.238383
H         -1.036012   -0.722773    0.163541
H         -1.030286   -4.958103   -0.344841
H         -0.791974   -4.276665    1.306806
H          2.478485    2.777940    0.404620
H          1.753721    2.830748   -1.238383
H          1.036012    0.722773    0.163541
H          1.030286    4.958103   -0.344841
H          0.791974    4.276665    1.306806
S         -1.014014    3.638044   -0.185738
S          1.014014   -3.638044   -0.185738

(1c' dimer (Ci), original, CI, NImag = 0, SCF Done = -1286.83445575 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000015 0.000450 YES
 RMS Force            0.000005 0.000300 YES
 Maximum Displacement 0.001055 0.001800 YES
 RMS Displacement     0.000328 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.170125 (Hartree/Particle)
 Thermal correction to Energy=                           0.182573
 Thermal correction to Enthalpy=                         0.183517
 Thermal correction to Gibbs Free Energy=                0.128337
 Sum of electronic and zero-point Energies=          -1288.535194
 Sum of electronic and thermal Energies=             -1288.522746
 Sum of electronic and thermal Enthalpies=           -1288.521802
 Sum of electronic and thermal Free Energies=        -1288.576982
 
XYZ coordinates of optimized structure:
O         -1.029661   -1.522483    0.052129
O          1.029661    1.522483   -0.052129
N         -1.682593    0.707524    0.144246
N          1.682593   -0.707524   -0.144246
C         -4.057811    0.775118    0.236119
C         -2.813954    1.559096   -0.201734
C         -1.890721   -0.633199    0.035104
C          4.057811   -0.775118   -0.236119
C          2.813954   -1.559096    0.201734
C          1.890721    0.633199   -0.035104
H         -4.954645    1.078233   -0.321122
H         -4.231976    0.874691    1.317626
H         -2.843568    1.751008   -1.289729
H         -2.738087    2.518221    0.331382
H         -0.707462    1.044533    0.071809
H          4.954645   -1.078233    0.321122
H          4.231976   -0.874691   -1.317626
H          2.843568   -1.751008    1.289729
H          2.738087   -2.518221   -0.331382
H          0.707462   -1.044533   -0.071809
S         -3.655001   -0.977497   -0.143246
S          3.655001    0.977497    0.143246

(1c', original, C1, NImag = 0, SCF Done = -643.408837425 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000024 0.000450 YES
 RMS Force            0.000009 0.000300 YES
 Maximum Displacement 0.001412 0.001800 YES
 RMS Displacement     0.000300 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.084184 (Hartree/Particle)
 Thermal correction to Energy=                           0.089646
 Thermal correction to Enthalpy=                         0.090590
 Thermal correction to Gibbs Free Energy=                0.054844
 Sum of electronic and zero-point Energies=           -644.254639
 Sum of electronic and thermal Energies=              -644.249177
 Sum of electronic and thermal Enthalpies=            -644.248233
 Sum of electronic and thermal Free Energies=         -644.283979
 
XYZ coordinates of optimized structure:
O          2.201313    0.146070   -0.017936
N          0.182391    1.298774   -0.165906
C         -1.579907   -0.280325   -0.242995
C         -1.209692    1.126823    0.240491
C          0.980519    0.172128   -0.036336
H         -2.435144   -0.692636    0.309641
H         -1.840107    1.889621   -0.240314
H         -1.787298   -0.286689   -1.323092
H         -1.324318    1.194953    1.337795
H          0.665634    2.172371    0.028622
S         -0.081971   -1.290585    0.089076

(2a dimer (C2), original, C2, NImag = 0, SCF Done = -599.399356615 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000020 0.000450 YES
 RMS Force            0.000006 0.000300 YES
 Maximum Displacement 0.001497 0.001800 YES
 RMS Displacement     0.000381 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.150140 (Hartree/Particle)
 Thermal correction to Energy=                           0.161030
 Thermal correction to Enthalpy=                         0.161974
 Thermal correction to Gibbs Free Energy=                0.112182
 Sum of electronic and zero-point Energies=           -601.162282
 Sum of electronic and thermal Energies=              -601.151392
 Sum of electronic and thermal Enthalpies=            -601.150448
 Sum of electronic and thermal Free Energies=         -601.200240
 
XYZ coordinates of optimized structure:
O         -1.158634    1.473883    0.123109
O          1.158634   -1.473883    0.123109
N         -2.275674   -1.895331   -0.088806
N         -1.158634   -1.134460    0.131367
N          2.275674    1.895331   -0.088806
N          1.158634    1.134460    0.131367
C         -1.898044   -3.211507   -0.157337
C         -0.516598   -3.278895   -0.109944
C         -0.033352   -1.926017    0.061345
C          1.898044    3.211507   -0.157337
C          0.516598    3.278895   -0.109944
C          0.033352    1.926017    0.061345
H         -3.155296   -1.560589    0.291923
H         -2.652977   -3.989223   -0.254117
H         -1.202905   -0.052069    0.127483
H         -0.104889    4.164096   -0.212473
H          3.155296    1.560589    0.291923
H          2.652977    3.989223   -0.254117
H          1.202905    0.052069    0.127483
H          0.104889   -4.164096   -0.212473

(2a dimer (Ci), original, CI, NImag = 0, SCF Done = -599.400087655 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000023 0.000450 YES
 RMS Force            0.000005 0.000300 YES
 Maximum Displacement 0.001246 0.001800 YES
 RMS Displacement     0.000339 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.150305 (Hartree/Particle)
 Thermal correction to Energy=                           0.161139
 Thermal correction to Enthalpy=                         0.162083
 Thermal correction to Gibbs Free Energy=                0.111848
 Sum of electronic and zero-point Energies=           -601.162203
 Sum of electronic and thermal Energies=              -601.151369
 Sum of electronic and thermal Enthalpies=            -601.150425
 Sum of electronic and thermal Free Energies=         -601.200660
 
XYZ coordinates of optimized structure:
O         -0.806530    1.690451    0.044138
O          0.806530   -1.690451   -0.044138
N         -2.719182   -1.199963   -0.036403
N         -1.531012   -0.535043    0.122183
N          2.719182    1.199963    0.036403
N          1.531012    0.535043   -0.122183
C         -3.731919   -0.275188   -0.062199
C         -3.176819    0.991886   -0.057503
C         -1.742674    0.824216    0.042677
C          3.731919    0.275188    0.062199
C          3.176819   -0.991886    0.057503
C          1.742674   -0.824216   -0.042677
H         -4.768094   -0.605678   -0.099798
H         -3.697705    1.941336   -0.144859
H         -2.794083   -2.126395    0.372816
H         -0.584972   -1.052861    0.041687
H          4.768094    0.605678    0.099798
H          3.697705   -1.941336    0.144859
H          2.794083    2.126395   -0.372816
H          0.584972    1.052861   -0.041687

(2a, original, C1, NImag = 0, SCF Done = -299.696517457 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000033 0.000450 YES
 RMS Force            0.000010 0.000300 YES
 Maximum Displacement 0.000348 0.001800 YES
 RMS Displacement     0.000107 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.075461 (Hartree/Particle)
 Thermal correction to Energy=                           0.080157
 Thermal correction to Enthalpy=                         0.081101
 Thermal correction to Gibbs Free Energy=                0.047599
 Sum of electronic and zero-point Energies=           -300.561581
 Sum of electronic and thermal Energies=              -300.556885
 Sum of electronic and thermal Enthalpies=            -300.555941
 Sum of electronic and thermal Free Energies=         -300.589443
 
XYZ coordinates of optimized structure:
O         -2.074949    0.003769   -0.034728
N          1.338751   -0.686859   -0.130923
N          0.000172   -1.073927    0.125951
C         -0.845483    0.064318    0.035068
C          1.345795    0.706271   -0.030665
C          0.076156    1.207983    0.031399
H         -0.302570   -1.891319   -0.401698
H         -0.226517    2.252159    0.021910
H          2.305819    1.222690   -0.020147
H          1.991587   -1.159618    0.497756

(2a' dimer (C2), original, C2, NImag = 0, SCF Done = -601.760034002 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 0.000339 0.001800 YES
 RMS Displacement     0.000075 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.200623 (Hartree/Particle)
 Thermal correction to Energy=                           0.212420
 Thermal correction to Enthalpy=                         0.213365
 Thermal correction to Gibbs Free Energy=                0.161250
 Sum of electronic and zero-point Energies=           -603.497369
 Sum of electronic and thermal Energies=              -603.485571
 Sum of electronic and thermal Enthalpies=            -603.484627
 Sum of electronic and thermal Free Energies=         -603.536742
 
XYZ coordinates of optimized structure:
O         -1.676388    0.854871   -0.102557
O          1.676388   -0.854871   -0.102557
N         -1.187987   -2.943150   -0.081467
N         -0.489662   -1.693601   -0.119953
N          1.187987    2.943150   -0.081467
N          0.489662    1.693601   -0.119953
C         -1.187987    3.291257   -0.020805
C         -0.861732    1.798614   -0.092098
C         -0.151462   -3.867686    0.460684
C          1.187987   -3.291257   -0.020805
C          0.861732   -1.798614   -0.092098
C          0.151462    3.867686    0.460684
H         -2.035686    3.465113    0.654619
H         -1.459175    3.642027   -1.031512
H         -1.348118   -3.207260   -1.061535
H         -1.017444   -0.802257   -0.100164
H         -0.365195   -4.891234    0.123044
H         -0.214212   -3.825673    1.559256
H          2.035686   -3.465113    0.654619
H          1.459175   -3.642027   -1.031512
H          1.348118    3.207260   -1.061535
H          1.017444    0.802257   -0.100164
H          0.365195    4.891234    0.123044
H          0.214212    3.825673    1.559256

(2a' dimer (Ci), original, CI, NImag = 0, SCF Done = -601.760066650 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000002 0.000450 YES
 RMS Force            0.000001 0.000300 YES
 Maximum Displacement 0.000143 0.001800 YES
 RMS Displacement     0.000042 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.200620 (Hartree/Particle)
 Thermal correction to Energy=                           0.212419
 Thermal correction to Enthalpy=                         0.213363
 Thermal correction to Gibbs Free Energy=                0.160591
 Sum of electronic and zero-point Energies=           -603.497416
 Sum of electronic and thermal Energies=              -603.485618
 Sum of electronic and thermal Enthalpies=            -603.484673
 Sum of electronic and thermal Free Energies=         -603.537445
 
XYZ coordinates of optimized structure:
O         -0.919845   -1.641603    0.025445
O          0.919845    1.641603   -0.025445
N         -2.879651    1.299298    0.302814
N         -1.663044    0.553318    0.184940
N          2.879651   -1.299298   -0.302814
N          1.663044   -0.553318   -0.184940
C         -3.898952    0.315868   -0.162866
C         -3.329237   -1.058892    0.216268
C         -1.825431   -0.791698    0.135432
C          3.898952   -0.315868    0.162866
C          3.329237    1.058892   -0.216268
C          1.825431    0.791698   -0.135432
H         -4.870338    0.557357    0.290336
H         -3.973622    0.411573   -1.257335
H         -3.609066   -1.877618   -0.459326
H         -3.580276   -1.348910    1.251137
H         -3.029151    1.438104    1.309979
H         -0.757210    1.047285    0.090028
H          4.870338   -0.557357   -0.290336
H          3.973622   -0.411573    1.257335
H          3.609066    1.877618    0.459326
H          3.580276    1.348910   -1.251137
H          3.029151   -1.438104   -1.309979
H          0.757210   -1.047285   -0.090028

(2a', original, C1, NImag = 0, SCF Done = -300.873342138 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000015 0.000450 YES
 RMS Force            0.000004 0.000300 YES
 Maximum Displacement 0.000906 0.001800 YES
 RMS Displacement     0.000268 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.099259 (Hartree/Particle)
 Thermal correction to Energy=                           0.104555
 Thermal correction to Enthalpy=                         0.105500
 Thermal correction to Gibbs Free Energy=                0.070681
 Sum of electronic and zero-point Energies=           -301.736697
 Sum of electronic and thermal Energies=              -301.731400
 Sum of electronic and thermal Enthalpies=            -301.730456
 Sum of electronic and thermal Free Energies=         -301.765275
 
XYZ coordinates of optimized structure:
O          2.101188    0.037414   -0.112770
N         -1.318080   -0.838312    0.048824
N          0.088619   -1.116716    0.066211
C         -1.381024    0.609589   -0.307445
C         -0.072490    1.203529    0.231919
C          0.883806    0.020461    0.043922
H         -2.298517    1.047601    0.109906
H         -1.624862   -0.924302    1.023208
H         -1.412280    0.684062   -1.406173
H         -0.140096    1.449857    1.305216
H          0.388421   -1.950533   -0.429845
H          0.302305    2.077725   -0.315766

(2b dimer (C2h), original, C2H, NImag = 0, SCF Done = -639.004521915 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000013 0.000450 YES
 RMS Force            0.000002 0.000300 YES
 Maximum Displacement 0.000171 0.001800 YES
 RMS Displacement     0.000045 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.125301 (Hartree/Particle)
 Thermal correction to Energy=                           0.135671
 Thermal correction to Enthalpy=                         0.136615
 Thermal correction to Gibbs Free Energy=                0.086804
 Sum of electronic and zero-point Energies=           -640.818147
 Sum of electronic and thermal Energies=              -640.807777
 Sum of electronic and thermal Enthalpies=            -640.806832
 Sum of electronic and thermal Free Energies=         -640.856644
 
XYZ coordinates of optimized structure:
O         -1.617432   -2.528644   -0.000000
O         -1.617432    0.964440   -0.000000
O          1.617432   -0.964440    0.000000
O          1.617432    2.528644    0.000000
N         -1.006016   -1.285057   -0.000000
N          1.006016    1.285057    0.000000
C         -3.213671   -0.924018   -0.000000
C         -2.955400   -2.264179   -0.000000
C         -1.914087   -0.264824   -0.000000
C          3.213671    0.924018    0.000000
C          2.955400    2.264179    0.000000
C          1.914087    0.264824    0.000000
H         -4.181748   -0.432143   -0.000000
H         -3.586371   -3.150086   -0.000000
H         -0.061605    1.266952    0.000000
H          4.181748    0.432143    0.000000
H          3.586371    3.150086    0.000000
H          0.061605   -1.266952   -0.000000

(2b, original, C1, NImag = 0, SCF Done = -319.495461964 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000017 0.000450 YES
 RMS Force            0.000005 0.000300 YES
 Maximum Displacement 0.000236 0.001800 YES
 RMS Displacement     0.000066 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.062147 (Hartree/Particle)
 Thermal correction to Energy=                           0.066785
 Thermal correction to Enthalpy=                         0.067729
 Thermal correction to Gibbs Free Energy=                0.034292
 Sum of electronic and zero-point Energies=           -320.392072
 Sum of electronic and thermal Energies=              -320.387434
 Sum of electronic and thermal Enthalpies=            -320.386490
 Sum of electronic and thermal Free Energies=         -320.419928
 
XYZ coordinates of optimized structure:
O         -2.064012    0.038837    0.046283
O          1.351703   -0.719972    0.037613
N         -0.015519   -1.075843   -0.150733
C         -0.837070    0.081416   -0.017854
C          1.357369    0.643158    0.029784
C          0.115540    1.195692   -0.027903
H         -0.223622   -1.874466    0.450012
H         -0.138790    2.251821   -0.023563
H          2.354475    1.081029    0.053346

(2b' [1], original, C1, NImag = 0, SCF Done = -320.673131744 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000028 0.000450 YES
 RMS Force            0.000007 0.000300 YES
 Maximum Displacement 0.000493 0.001800 YES
 RMS Displacement     0.000103 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.085798 (Hartree/Particle)
 Thermal correction to Energy=                           0.090936
 Thermal correction to Enthalpy=                         0.091880
 Thermal correction to Gibbs Free Energy=                0.057338
 Sum of electronic and zero-point Energies=           -321.567935
 Sum of electronic and thermal Energies=              -321.562797
 Sum of electronic and thermal Enthalpies=            -321.561853
 Sum of electronic and thermal Free Energies=         -321.596395
 
XYZ coordinates of optimized structure:
O         -1.250474   -0.830100   -0.259372
O          2.098434    0.062792    0.002845
N          0.090391   -1.101662    0.208613
C         -1.437996    0.533668    0.195299
C         -0.104494    1.211931   -0.120074
C          0.875026    0.047353    0.009404
H         -2.303599    0.920481   -0.356068
H         -1.638155    0.526820    1.280548
H         -0.058734    1.573707   -1.159276
H          0.417523   -1.957276   -0.240965
H          0.171332    2.028649    0.559904

(2b' dimer (C2) [1], original, C2, NImag = 0, SCF Done = -641.359375608 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000026 0.000450 YES
 RMS Force            0.000006 0.000300 YES
 Maximum Displacement 0.000990 0.001800 YES
 RMS Displacement     0.000366 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.173150 (Hartree/Particle)
 Thermal correction to Energy=                           0.184884
 Thermal correction to Enthalpy=                         0.185828
 Thermal correction to Gibbs Free Energy=                0.133759
 Sum of electronic and zero-point Energies=           -643.158992
 Sum of electronic and thermal Energies=              -643.147259
 Sum of electronic and thermal Enthalpies=            -643.146314
 Sum of electronic and thermal Free Energies=         -643.198383
 
XYZ coordinates of optimized structure:
O         -3.021281    0.708309    0.057973
O         -0.556249   -1.776267    0.024420
O          3.021281   -0.708309    0.057973
O          0.556249    1.776267    0.024420
N         -1.729807    0.201310   -0.274814
N          1.729807   -0.201310   -0.274814
C         -3.866882   -0.451916   -0.168278
C         -3.021281   -1.627492    0.320773
C         -1.613637   -1.119043    0.027415
C          3.866882    0.451916   -0.168278
C          3.021281    1.627492    0.320773
C          1.613637    1.119043    0.027415
H         -4.790594   -0.267924    0.393478
H         -4.075290   -0.534559   -1.249104
H         -3.211551   -2.576028   -0.197560
H         -3.106259   -1.782017    1.408415
H         -0.962557    0.895740   -0.170132
H          4.790594    0.267924    0.393478
H          4.075290    0.534559   -1.249104
H          3.211551    2.576028   -0.197560
H          3.106259    1.782017    1.408415
H          0.962557   -0.895740   -0.170132

(2b' dimer (C2), original, C2, NImag = 0, SCF Done = -641.359369816 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 0.000537 0.001800 YES
 RMS Displacement     0.000172 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.173149 (Hartree/Particle)
 Thermal correction to Energy=                           0.184883
 Thermal correction to Enthalpy=                         0.185827
 Thermal correction to Gibbs Free Energy=                0.133764
 Sum of electronic and zero-point Energies=           -643.158993
 Sum of electronic and thermal Energies=              -643.147259
 Sum of electronic and thermal Enthalpies=            -643.146315
 Sum of electronic and thermal Free Energies=         -643.198378
 
XYZ coordinates of optimized structure:
O         -3.021037    0.707965   -0.058230
O         -0.556145   -1.776815   -0.023850
O          3.021037   -0.707965   -0.058230
O          0.556145    1.776815   -0.023850
N         -1.729636    0.200884    0.275038
N          1.729636   -0.200884    0.275038
C         -3.866746   -0.452175    0.167794
C         -3.021037   -1.627864   -0.320950
C         -1.613482   -1.119514   -0.027186
C          3.866746    0.452175    0.167794
C          3.021037    1.627864   -0.320950
C          1.613482    1.119514   -0.027186
H         -4.790252   -0.268236   -0.394322
H         -4.075565   -0.534788    1.248542
H         -3.211559   -2.576395    0.197295
H         -3.105746   -1.782299   -1.408625
H         -0.962406    0.895351    0.170534
H          4.790252    0.268236   -0.394322
H          4.075565    0.534788    1.248542
H          3.211559    2.576395    0.197295
H          3.105746    1.782299   -1.408625
H          0.962406   -0.895351    0.170534

(2b' dimer (Ci) [1], original, CI, NImag = 0, SCF Done = -641.359173353 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000009 0.000450 YES
 RMS Force            0.000002 0.000300 YES
 Maximum Displacement 0.000525 0.001800 YES
 RMS Displacement     0.000146 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.173149 (Hartree/Particle)
 Thermal correction to Energy=                           0.184856
 Thermal correction to Enthalpy=                         0.185800
 Thermal correction to Gibbs Free Energy=                0.133190
 Sum of electronic and zero-point Energies=           -643.159110
 Sum of electronic and thermal Energies=              -643.147403
 Sum of electronic and thermal Enthalpies=            -643.146459
 Sum of electronic and thermal Free Energies=         -643.199070
 
XYZ coordinates of optimized structure:
O         -2.812251   -1.243803    0.368027
O         -0.904268    1.589668   -0.394765
O          2.812251    1.243803   -0.368027
O          0.904268   -1.589668    0.394765
N         -1.643568   -0.591750   -0.126418
N          1.643568    0.591750    0.126418
C         -3.870779   -0.380985   -0.129509
C         -3.294086    1.028088    0.005694
C         -1.805826    0.756315   -0.186567
C          3.870779    0.380985    0.129509
C          3.294086   -1.028088   -0.005694
C          1.805826   -0.756315    0.186567
H         -4.750916   -0.593138    0.489375
H         -4.065673   -0.630998   -1.186848
H         -3.660664    1.746776   -0.738426
H         -3.434862    1.444393    1.016120
H         -0.753701   -1.068066    0.127119
H          4.750916    0.593138   -0.489375
H          4.065673    0.630998    1.186848
H          3.660664   -1.746776    0.738426
H          3.434862   -1.444393   -1.016120
H          0.753701    1.068066   -0.127119

(2b' dimer (Ci), original, CI, NImag = 0, SCF Done = -641.359174969 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000014 0.000450 YES
 RMS Force            0.000003 0.000300 YES
 Maximum Displacement 0.000577 0.001800 YES
 RMS Displacement     0.000168 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.173149 (Hartree/Particle)
 Thermal correction to Energy=                           0.184856
 Thermal correction to Enthalpy=                         0.185800
 Thermal correction to Gibbs Free Energy=                0.133188
 Sum of electronic and zero-point Energies=           -643.159111
 Sum of electronic and thermal Energies=              -643.147403
 Sum of electronic and thermal Enthalpies=            -643.146459
 Sum of electronic and thermal Free Energies=         -643.199071
 
XYZ coordinates of optimized structure:
O         -2.804062   -1.301848   -0.188278
O         -0.914627    1.624951    0.150424
O          2.804062    1.301848    0.188278
O          0.914627   -1.624951   -0.150424
N         -1.640996   -0.576457    0.207458
N          1.640996    0.576457   -0.207458
C         -3.869262   -0.380894    0.171785
C         -3.299678    0.995737   -0.169983
C         -1.810790    0.764544    0.065608
C          3.869262    0.380894   -0.171785
C          3.299678   -0.995737    0.169983
C          1.810790   -0.764544   -0.065608
H         -4.745725   -0.688130   -0.411377
H         -4.067067   -0.471758    1.253945
H         -3.673261    1.815063    0.457507
H         -3.438480    1.256005   -1.231620
H         -0.747461   -1.079824    0.030768
H          4.745725    0.688130    0.411377
H          4.067067    0.471758   -1.253945
H          3.673261   -1.815063   -0.457507
H          3.438480   -1.256005    1.231620
H          0.747461    1.079824   -0.030768

(2b', original, C1, NImag = 0, SCF Done = -320.671231034 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000013 0.000450 YES
 RMS Force            0.000005 0.000300 YES
 Maximum Displacement 0.001086 0.001800 YES
 RMS Displacement     0.000271 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.085329 (Hartree/Particle)
 Thermal correction to Energy=                           0.090580
 Thermal correction to Enthalpy=                         0.091524
 Thermal correction to Gibbs Free Energy=                0.056781
 Sum of electronic and zero-point Energies=           -321.565989
 Sum of electronic and thermal Energies=              -321.560738
 Sum of electronic and thermal Enthalpies=            -321.559794
 Sum of electronic and thermal Free Energies=         -321.594537
 
XYZ coordinates of optimized structure:
O         -2.080363    0.055257    0.142118
O          1.295269   -0.814122   -0.154779
N         -0.101451   -1.135200   -0.136198
C         -0.871485    0.034158   -0.046760
C          1.379042    0.566274    0.304233
C          0.098810    1.200003   -0.230382
H         -0.292050   -1.855969    0.562056
H         -0.256219    2.075115    0.328158
H          2.315059    0.965736   -0.106284
H          1.403808    0.585644    1.409297
H          0.182104    1.444187   -1.301100

(2c, original, C1, NImag = 0, SCF Done = -642.201465709 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 0.001257 0.001800 YES
 RMS Displacement     0.000267 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.058780 (Hartree/Particle)
 Thermal correction to Energy=                           0.064195
 Thermal correction to Enthalpy=                         0.065139
 Thermal correction to Gibbs Free Energy=                0.028947
 Sum of electronic and zero-point Energies=           -643.051790
 Sum of electronic and thermal Energies=              -643.046375
 Sum of electronic and thermal Enthalpies=            -643.045431
 Sum of electronic and thermal Free Energies=         -643.081623
 
XYZ coordinates of optimized structure:
O          2.352006   -0.273983    0.017513
N          0.147582   -1.011063   -0.038060
C         -0.910216    1.174556    0.004798
C          1.141609   -0.023828   -0.005062
C          0.453422    1.275540   -0.009398
H         -1.646624    1.979647    0.004537
H          1.004915    2.215721   -0.012840
H          0.372101   -1.997297    0.054929
S         -1.480525   -0.467898    0.008604

(2c dimer (C2h), original, C2H, NImag = 0, SCF Done = -1284.42187838 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000027 0.000450 YES
 RMS Force            0.000008 0.000300 YES
 Maximum Displacement 0.000566 0.001800 YES
 RMS Displacement     0.000173 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.119913 (Hartree/Particle)
 Thermal correction to Energy=                           0.131035
 Thermal correction to Enthalpy=                         0.131980
 Thermal correction to Gibbs Free Energy=                0.080797
 Sum of electronic and zero-point Energies=          -1286.141077
 Sum of electronic and thermal Energies=             -1286.129955
 Sum of electronic and thermal Enthalpies=           -1286.129011
 Sum of electronic and thermal Free Energies=        -1286.180193
 
XYZ coordinates of optimized structure:
O         -1.681772   -0.734320    0.000000
O          1.681772    0.734320    0.000000
N         -0.460857    1.641376   -0.000000
N          0.460857   -1.641376   -0.000000
C         -1.293443   -3.143627    0.000000
C         -0.911686   -1.737230    0.000000
C         -0.209430   -3.986228    0.000000
C          1.293443    3.143627    0.000000
C          0.911686    1.737230    0.000000
C          0.209430    3.986228    0.000000
H         -2.334550   -3.465270    0.000000
H         -0.984833    0.716195    0.000000
H         -0.199637   -5.077069    0.000000
H          2.334550    3.465270    0.000000
H          0.984833   -0.716195    0.000000
H          0.199637    5.077069    0.000000
S         -1.293443    3.129604   -0.000000
S          1.293443   -3.129604   -0.000000

(2c' dimer (C2), original, C2, NImag = 0, SCF Done = -1286.78387428 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000018 0.000450 YES
 RMS Force            0.000002 0.000300 YES
 Maximum Displacement 0.000831 0.001800 YES
 RMS Displacement     0.000193 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.167783 (Hartree/Particle)
 Thermal correction to Energy=                           0.180373
 Thermal correction to Enthalpy=                         0.181317
 Thermal correction to Gibbs Free Energy=                0.126627
 Sum of electronic and zero-point Energies=          -1288.486690
 Sum of electronic and thermal Energies=             -1288.474099
 Sum of electronic and thermal Enthalpies=           -1288.473155
 Sum of electronic and thermal Free Energies=        -1288.527845
 
XYZ coordinates of optimized structure:
O         -0.139545    1.842413   -0.003972
O          0.139545   -1.842413   -0.003972
N         -1.704606   -0.450528    0.041450
N          1.704606    0.450528    0.041450
C         -3.448665   -2.212171    0.410449
C         -2.132350   -2.777341   -0.130881
C         -1.096288   -1.661503   -0.025775
C          3.448665    2.212171    0.410449
C          2.132350    2.777341   -0.130881
C          1.096288    1.661503   -0.025775
H         -4.342284   -2.706845    0.004798
H         -3.470395   -2.230532    1.511004
H         -2.227329   -3.038522   -1.199297
H         -1.779906   -3.659764    0.420978
H         -1.168946    0.444184    0.028445
H          4.342284    2.706845    0.004798
H          3.470395    2.230532    1.511004
H          2.227329    3.038522   -1.199297
H          1.779906    3.659764    0.420978
H          1.168946   -0.444184    0.028445
S         -3.448665   -0.463426   -0.159191
S          3.448665    0.463426   -0.159191

(2c' dimer (Ci), original, CI, NImag = 0, SCF Done = -1286.78384931 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000116 0.000450 YES
 RMS Force            0.000018 0.000300 YES
 Maximum Displacement 0.001214 0.001800 YES
 RMS Displacement     0.000252 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.167789 (Hartree/Particle)
 Thermal correction to Energy=                           0.180372
 Thermal correction to Enthalpy=                         0.181316
 Thermal correction to Gibbs Free Energy=                0.126019
 Sum of electronic and zero-point Energies=          -1288.486706
 Sum of electronic and thermal Energies=             -1288.474122
 Sum of electronic and thermal Enthalpies=           -1288.473178
 Sum of electronic and thermal Free Energies=        -1288.528475
 
XYZ coordinates of optimized structure:
O         -0.758344    1.684408    0.034308
O          0.758344   -1.684408   -0.034308
N         -1.712583   -0.419075   -0.040162
N          1.712583    0.419075    0.040162
C         -4.090899    0.298913   -0.369495
C         -3.199332    1.416492    0.179381
C         -1.756952    0.934008    0.052059
C          4.090899   -0.298913    0.369495
C          3.199332   -1.416492   -0.179381
C          1.756952   -0.934008   -0.052059
H         -5.107676    0.299228    0.047649
H         -4.131073    0.321745   -1.469466
H         -3.396137    1.584286    1.252660
H         -3.317605    2.368292   -0.356890
H         -0.813993   -0.948504   -0.037031
H          5.107676   -0.299228   -0.047649
H          4.131073   -0.321745    1.469466
H          3.396137   -1.584286   -1.252660
H          3.317605   -2.368292    0.356890
H          0.813993    0.948504    0.037031
S         -3.247898   -1.245392    0.166417
S          3.247898    1.245392   -0.166417

(2c', original, C1, NImag = 0, SCF Done = -643.384101776 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 0.000396 0.001800 YES
 RMS Displacement     0.000082 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.082912 (Hartree/Particle)
 Thermal correction to Energy=                           0.088571
 Thermal correction to Enthalpy=                         0.089515
 Thermal correction to Gibbs Free Energy=                0.053328
 Sum of electronic and zero-point Energies=           -644.229684
 Sum of electronic and thermal Energies=              -644.224025
 Sum of electronic and thermal Enthalpies=            -644.223081
 Sum of electronic and thermal Free Energies=         -644.259268
 
XYZ coordinates of optimized structure:
O         -2.358609   -0.300148   -0.028492
N         -0.186030   -1.044739    0.264348
C         -1.150886   -0.078321    0.004318
C         -0.469677    1.275732   -0.199557
C          0.973725    1.149457    0.297238
H         -1.041593    2.054278    0.324806
H         -0.492641    1.486886   -1.282165
H         -0.449115   -2.020301    0.138786
H          1.671509    1.845800   -0.188454
H          1.034887    1.251492    1.391283
S          1.458067   -0.561563   -0.163672

(3a dimer (C2), original, C2, NImag = 0, SCF Done = -559.799113814 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 0.000424 0.001800 YES
 RMS Displacement     0.000109 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.177253 (Hartree/Particle)
 Thermal correction to Energy=                           0.188997
 Thermal correction to Enthalpy=                         0.189941
 Thermal correction to Gibbs Free Energy=                0.137940
 Sum of electronic and zero-point Energies=           -561.494232
 Sum of electronic and thermal Energies=              -561.482487
 Sum of electronic and thermal Enthalpies=            -561.481543
 Sum of electronic and thermal Free Energies=         -561.533545
 
XYZ coordinates of optimized structure:
N         -1.375140   -1.483762   -0.102751
N         -1.068851    1.487550    0.023482
N         -0.022519    3.456202   -0.009071
N          1.375140    1.483762   -0.102751
N          1.068851   -1.487550    0.023482
N          0.022519   -3.456202   -0.009071
C         -2.002357    2.511362    0.142508
C         -1.375140    3.746706    0.114819
C         -0.120137   -2.091471   -0.060757
C          2.002357   -2.511362    0.142508
C          1.375140   -3.746706    0.114819
C          0.120137    2.091471   -0.060757
H         -3.066540    2.304185    0.231229
H         -1.906620   -1.746498   -0.931125
H         -1.753527    4.764174    0.159720
H         -1.288438   -0.454065   -0.055985
H         -0.744650   -4.115999    0.035112
H          3.066540   -2.304185    0.231229
H          1.906620    1.746498   -0.931125
H          1.753527   -4.764174    0.159720
H          1.288438    0.454065   -0.055985
H          0.744650    4.115999    0.035112

(3a dimer (Ci), original, CI, NImag = 0, SCF Done = -559.799747239 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000025 0.000450 YES
 RMS Force            0.000005 0.000300 YES
 Maximum Displacement 0.000456 0.001800 YES
 RMS Displacement     0.000106 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.177180 (Hartree/Particle)
 Thermal correction to Energy=                           0.188945
 Thermal correction to Enthalpy=                         0.189889
 Thermal correction to Gibbs Free Energy=                0.137166
 Sum of electronic and zero-point Energies=           -561.494315
 Sum of electronic and thermal Energies=              -561.482550
 Sum of electronic and thermal Enthalpies=            -561.481606
 Sum of electronic and thermal Free Energies=         -561.534329
 
XYZ coordinates of optimized structure:
N         -3.349374   -0.862200   -0.002555
N         -1.712177    0.651852    0.012431
N         -1.082760   -1.705045   -0.114447
N          3.349374    0.862200    0.002555
N          1.712177   -0.651852   -0.012431
N          1.082760    1.705045    0.114447
C         -3.977580    0.377415    0.025652
C         -2.943595    1.299016    0.026798
C         -1.992085   -0.654135   -0.009013
C          3.977580   -0.377415   -0.025652
C          2.943595   -1.299016   -0.026798
C          1.992085    0.654135    0.009013
H         -5.058314    0.484835    0.053690
H         -3.799184   -1.764518   -0.098190
H         -3.016307    2.384059    0.052058
H         -1.213430   -2.405276    0.613685
H         -0.109000   -1.356030   -0.089685
H          5.058314   -0.484835   -0.053690
H          3.799184    1.764518    0.098190
H          3.016307   -2.384059   -0.052058
H          1.213430    2.405276   -0.613685
H          0.109000    1.356030    0.089685

(3a, original, C1, NImag = 0, SCF Done = -279.893235547 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 0.000268 0.001800 YES
 RMS Displacement     0.000074 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.087771 (Hartree/Particle)
 Thermal correction to Energy=                           0.093031
 Thermal correction to Enthalpy=                         0.093976
 Thermal correction to Gibbs Free Energy=                0.059423
 Sum of electronic and zero-point Energies=           -280.736331
 Sum of electronic and thermal Energies=              -280.731071
 Sum of electronic and thermal Enthalpies=            -280.730127
 Sum of electronic and thermal Free Energies=         -280.764679
 
XYZ coordinates of optimized structure:
N         -0.148422    1.062315   -0.014360
N         -0.076254   -1.172672    0.016485
N          2.051288    0.050904   -0.077263
C         -1.469630    0.639516    0.001750
C         -1.398844   -0.747201    0.010291
C          0.647067   -0.055081   -0.000926
H         -2.305077    1.334429    0.012891
H         -2.223536   -1.456406    0.022392
H          2.454052    0.375035    0.802297
H          2.431669   -0.874741   -0.271814
H          0.185053    2.014456   -0.106481

(3a' dimer (C2), original, C2, NImag = 0, SCF Done = -562.139603631 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 0.000304 0.001800 YES
 RMS Displacement     0.000072 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.225449 (Hartree/Particle)
 Thermal correction to Energy=                           0.237850
 Thermal correction to Enthalpy=                         0.238794
 Thermal correction to Gibbs Free Energy=                0.185922
 Sum of electronic and zero-point Energies=           -563.817396
 Sum of electronic and thermal Energies=              -563.804995
 Sum of electronic and thermal Enthalpies=            -563.804051
 Sum of electronic and thermal Free Energies=         -563.856923
 
XYZ coordinates of optimized structure:
N         -1.240107   -1.474767   -0.262227
N         -1.131482    1.450738   -0.055705
N         -0.021825    3.452635    0.213552
N          1.240107    1.474767   -0.262227
N          1.131482   -1.450738   -0.055705
N          0.021825   -3.452635    0.213552
C         -2.143397    2.493623    0.218912
C         -1.424166    3.832129   -0.062818
C         -0.021825   -2.063311   -0.039746
C          2.143397   -2.493623    0.218912
C          1.424166   -3.832129   -0.062818
C          0.021825    2.063311   -0.039746
H         -3.034761    2.354396   -0.410827
H         -2.454518    2.432359    1.278092
H         -2.019460   -1.938339    0.192641
H         -1.753401    4.650677    0.592458
H         -1.554574    4.129184   -1.119279
H         -1.250868   -0.440264   -0.189393
H         -0.676857   -3.976957   -0.311123
H          3.034761   -2.354396   -0.410827
H          2.454518   -2.432359    1.278092
H          2.019460    1.938339    0.192641
H          1.753401   -4.650677    0.592458
H          1.554574   -4.129184   -1.119279
H          1.250868    0.440264   -0.189393
H          0.676857    3.976957   -0.311123

(3a' dimer (Ci), original, CI, NImag = 0, SCF Done = -562.139652753 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 0.000072 0.001800 YES
 RMS Displacement     0.000017 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.225450 (Hartree/Particle)
 Thermal correction to Energy=                           0.237842
 Thermal correction to Enthalpy=                         0.238786
 Thermal correction to Gibbs Free Energy=                0.185199
 Sum of electronic and zero-point Energies=           -563.817572
 Sum of electronic and thermal Energies=              -563.805180
 Sum of electronic and thermal Enthalpies=            -563.804235
 Sum of electronic and thermal Free Energies=         -563.857822
 
XYZ coordinates of optimized structure:
N         -3.308559   -0.987993    0.253486
N         -1.723695    0.647342   -0.098929
N         -1.031713   -1.631114   -0.111894
N          3.308559    0.987993   -0.253486
N          1.723695   -0.647342    0.098929
N          1.031713    1.631114    0.111894
C         -4.082803    0.211608   -0.131072
C         -3.027645    1.317300    0.097326
C         -1.963905   -0.632023    0.007883
C          4.082803   -0.211608    0.131072
C          3.027645   -1.317300   -0.097326
C          1.963905    0.632023   -0.007883
H         -4.978399    0.327211    0.495294
H         -4.378935    0.169460   -1.195032
H         -3.587348   -1.849538   -0.213712
H         -3.146449    2.162081   -0.597393
H         -3.086390    1.707246    1.130125
H         -1.253528   -2.472595    0.410053
H         -0.044589   -1.323641   -0.026937
H          4.978399   -0.327211   -0.495294
H          4.378935   -0.169460    1.195032
H          3.587348    1.849538    0.213712
H          3.146449   -2.162081    0.597393
H          3.086390   -1.707246   -1.130125
H          1.253528    2.472595   -0.410053
H          0.044589    1.323641    0.026937

(3a', original, C1, NImag = 0, SCF Done = -281.063121658 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000002 0.000450 YES
 RMS Force            0.000000 0.000300 YES
 Maximum Displacement 0.000309 0.001800 YES
 RMS Displacement     0.000076 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.111987 (Hartree/Particle)
 Thermal correction to Energy=                           0.117503
 Thermal correction to Enthalpy=                         0.118447
 Thermal correction to Gibbs Free Energy=                0.083356
 Sum of electronic and zero-point Energies=           -281.896511
 Sum of electronic and thermal Energies=              -281.890996
 Sum of electronic and thermal Enthalpies=            -281.890052
 Sum of electronic and thermal Free Energies=         -281.925143
 
XYZ coordinates of optimized structure:
N         -2.087122    0.006887    0.117877
N         -0.027472   -1.197479    0.063728
N          0.019999    1.099544   -0.216799
C         -0.703699   -0.094205   -0.008412
C          1.409928    0.737421    0.146908
C          1.387883   -0.791546   -0.099064
H         -2.531347   -0.904796    0.040946
H         -2.498759    0.679253   -0.524587
H         -0.363395    1.894801    0.292651
H          2.137897    1.270504   -0.480297
H          2.035642   -1.341544    0.598902
H          1.709170   -1.030292   -1.128650
H          1.608285    0.959388    1.210803

(3b dimer (C2), original, C2, NImag = 0, SCF Done = -599.447599347 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 0.000010 0.001800 YES
 RMS Displacement     0.000003 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.151653 (Hartree/Particle)
 Thermal correction to Energy=                           0.162881
 Thermal correction to Enthalpy=                         0.163825
 Thermal correction to Gibbs Free Energy=                0.113099
 Sum of electronic and zero-point Energies=           -601.192154
 Sum of electronic and thermal Energies=              -601.180926
 Sum of electronic and thermal Enthalpies=            -601.179982
 Sum of electronic and thermal Free Energies=         -601.230708
 
XYZ coordinates of optimized structure:
O         -0.775463   -3.289612   -0.103610
O          0.775463    3.289612   -0.103610
N         -1.560823   -1.163658    0.454251
N         -0.775463    1.660300    0.076448
N          1.560823    1.163658    0.454251
N          0.775463   -1.660300    0.076448
C         -1.408942    2.876682   -0.214756
C         -0.506407   -1.970260    0.130372
C         -0.470203    3.864909   -0.326418
C          1.408942   -2.876682   -0.214756
C          0.506407    1.970260    0.130372
C          0.470203   -3.864909   -0.326418
H         -2.487681    2.953652   -0.324146
H         -2.458656   -1.490390    0.113962
H         -1.377509   -0.154969    0.328802
H         -0.486988    4.928279   -0.539825
H          2.487681   -2.953652   -0.324146
H          2.458656    1.490390    0.113962
H          1.377509    0.154969    0.328802
H          0.486988   -4.928279   -0.539825

(3b dimer (Ci), original, CI, NImag = 0, SCF Done = -599.447652788 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000022 0.000450 YES
 RMS Force            0.000005 0.000300 YES
 Maximum Displacement 0.000759 0.001800 YES
 RMS Displacement     0.000206 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.151708 (Hartree/Particle)
 Thermal correction to Energy=                           0.162925
 Thermal correction to Enthalpy=                         0.163869
 Thermal correction to Gibbs Free Energy=                0.112544
 Sum of electronic and zero-point Energies=           -601.192195
 Sum of electronic and thermal Energies=              -601.180979
 Sum of electronic and thermal Enthalpies=            -601.180035
 Sum of electronic and thermal Free Energies=         -601.231359
 
XYZ coordinates of optimized structure:
O         -3.268662   -0.934564    0.050386
O          3.268662    0.934564   -0.050386
N         -1.706508    0.681153   -0.152514
N         -1.063060   -1.650178   -0.208273
N          1.706508   -0.681153    0.152514
N          1.063060    1.650178    0.208273
C         -3.922919    0.291524    0.073939
C         -2.975332    1.269545   -0.051814
C         -1.947103   -0.614873   -0.087156
C          3.922919   -0.291524   -0.073939
C          2.975332   -1.269545    0.051814
C          1.947103    0.614873    0.087156
H         -5.001713    0.268384    0.184655
H         -3.114435    2.347388   -0.073055
H         -1.365400   -2.513079    0.230917
H         -0.077912   -1.388981   -0.042137
H          5.001713   -0.268384   -0.184655
H          3.114435   -2.347388    0.073055
H          1.365400    2.513079   -0.230917
H          0.077912    1.388981    0.042137

(3b, original, C1, NImag = 0, SCF Done = -299.716794401 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000005 0.000450 YES
 RMS Force            0.000002 0.000300 YES
 Maximum Displacement 0.000125 0.001800 YES
 RMS Displacement     0.000038 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.074988 (Hartree/Particle)
 Thermal correction to Energy=                           0.079964
 Thermal correction to Enthalpy=                         0.080908
 Thermal correction to Gibbs Free Energy=                0.046962
 Sum of electronic and zero-point Energies=           -300.584350
 Sum of electronic and thermal Energies=              -300.579375
 Sum of electronic and thermal Enthalpies=            -300.578430
 Sum of electronic and thermal Free Energies=         -300.612377
 
XYZ coordinates of optimized structure:
O          0.069974   -1.083358   -0.008287
N         -2.005475   -0.013700   -0.091479
N          0.105907    1.178601    0.010662
C         -0.627164    0.090848   -0.000526
C          1.419863    0.687737    0.005572
C          1.400119   -0.681698    0.000699
H         -2.460658    0.858155    0.164275
H         -2.386456   -0.809791    0.412588
H          2.280504    1.351573    0.012446
H          2.146885   -1.468706    0.008232

(3b' [1], original, C1, NImag = 0, SCF Done = -300.894876991 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000013 0.000450 YES
 RMS Force            0.000004 0.000300 YES
 Maximum Displacement 0.000500 0.001800 YES
 RMS Displacement     0.000138 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.099032 (Hartree/Particle)
 Thermal correction to Energy=                           0.104567
 Thermal correction to Enthalpy=                         0.105511
 Thermal correction to Gibbs Free Energy=                0.070223
 Sum of electronic and zero-point Energies=           -301.755721
 Sum of electronic and thermal Energies=              -301.750186
 Sum of electronic and thermal Enthalpies=            -301.749242
 Sum of electronic and thermal Free Energies=         -301.784530
 
XYZ coordinates of optimized structure:
O          0.049507   -1.101459   -0.112189
N         -0.004230    1.196813    0.064179
N          2.063242    0.000700    0.095642
C         -1.407980    0.756163   -0.092052
C         -1.356250   -0.773943    0.112364
C          0.692586    0.112015    0.006576
H         -2.053919    1.250279    0.648155
H         -1.953628   -1.354908   -0.601787
H         -1.765397    1.028101   -1.100013
H         -1.604620   -1.066127    1.144825
H          2.555518    0.850595   -0.156933
H          2.442765   -0.844273   -0.316821

(3b' dimer (C2) [1], original, C2, NImag = 0, SCF Done = -601.804178747 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000019 0.000450 YES
 RMS Force            0.000004 0.000300 YES
 Maximum Displacement 0.001654 0.001800 YES
 RMS Displacement     0.000550 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.199836 (Hartree/Particle)
 Thermal correction to Energy=                           0.212138
 Thermal correction to Enthalpy=                         0.213082
 Thermal correction to Gibbs Free Energy=                0.160072
 Sum of electronic and zero-point Energies=           -603.537299
 Sum of electronic and thermal Energies=              -603.524996
 Sum of electronic and thermal Enthalpies=            -603.524052
 Sum of electronic and thermal Free Energies=         -603.577062
 
XYZ coordinates of optimized structure:
O         -0.006281   -3.415908    0.021644
O          0.006281    3.415908    0.021644
N         -1.215269   -1.473843   -0.220560
N         -1.162641    1.440139   -0.067030
N          1.215269    1.473843   -0.220560
N          1.162641   -1.440139   -0.067030
C         -2.166441    2.523761   -0.088025
C         -1.369651    3.764758    0.353728
C         -0.006281    2.039544   -0.073049
C          2.166441   -2.523761   -0.088025
C          1.369651   -3.764758    0.353728
C          0.006281   -2.039544   -0.073049
H         -2.999034    2.301411    0.595614
H         -2.573398    2.639785   -1.108289
H         -2.000973   -2.023077    0.102662
H         -1.619059    4.689108   -0.182473
H         -1.424778    3.925864    1.442565
H         -1.272023   -0.441916   -0.166032
H          2.999034   -2.301411    0.595614
H          2.573398   -2.639785   -1.108289
H          2.000973    2.023077    0.102662
H          1.619059   -4.689108   -0.182473
H          1.424778   -3.925864    1.442565
H          1.272023    0.441916   -0.166032

(3b' dimer (C2), original, C2, NImag = 0, SCF Done = -601.804195859 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 0.000348 0.001800 YES
 RMS Displacement     0.000087 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.199839 (Hartree/Particle)
 Thermal correction to Energy=                           0.212141
 Thermal correction to Enthalpy=                         0.213085
 Thermal correction to Gibbs Free Energy=                0.160076
 Sum of electronic and zero-point Energies=           -603.537296
 Sum of electronic and thermal Energies=              -603.524993
 Sum of electronic and thermal Enthalpies=            -603.524049
 Sum of electronic and thermal Free Energies=         -603.577058
 
XYZ coordinates of optimized structure:
O         -0.006265   -3.416230    0.022215
O          0.006265    3.416230    0.022215
N         -1.215392   -1.474370   -0.220969
N         -1.162570    1.440443   -0.067622
N          1.215392    1.474370   -0.220969
N          1.162570   -1.440443   -0.067622
C         -2.166396    2.524057   -0.088156
C         -1.369716    3.764896    0.354229
C         -0.006265    2.039901   -0.073181
C          2.166396   -2.524057   -0.088156
C          1.369716   -3.764896    0.354229
C          0.006265   -2.039901   -0.073181
H         -2.999047    2.301297    0.595275
H         -2.573269    2.640565   -1.108401
H         -2.000883   -2.023266    0.103372
H         -1.619110    4.689423   -0.181681
H         -1.424998    3.925639    1.443110
H         -1.272043   -0.442506   -0.166611
H          2.999047   -2.301297    0.595275
H          2.573269   -2.640565   -1.108401
H          2.000883    2.023266    0.103372
H          1.619110   -4.689423   -0.181681
H          1.424998   -3.925639    1.443110
H          1.272043    0.442506   -0.166611

(3b' dimer Ci [1], original, CI, NImag = 0, SCF Done = -601.804138487 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 0.000335 0.001800 YES
 RMS Displacement     0.000097 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.199618 (Hartree/Particle)
 Thermal correction to Energy=                           0.212060
 Thermal correction to Enthalpy=                         0.213004
 Thermal correction to Gibbs Free Energy=                0.158839
 Sum of electronic and zero-point Energies=           -603.537121
 Sum of electronic and thermal Energies=              -603.524679
 Sum of electronic and thermal Enthalpies=            -603.523734
 Sum of electronic and thermal Free Energies=         -603.577899
 
XYZ coordinates of optimized structure:
O         -3.230501    1.040606   -0.178887
O          3.230501   -1.040606    0.178887
N         -1.730724   -0.666817    0.159141
N         -1.016282    1.604340    0.097240
N          1.730724    0.666817   -0.159141
N          1.016282   -1.604340   -0.097240
C         -4.045607   -0.142115    0.069528
C         -3.043321   -1.303360   -0.073046
C         -1.935900    0.612647    0.028739
C          4.045607    0.142115   -0.069528
C          3.043321    1.303360    0.073046
C          1.935900   -0.612647   -0.028739
H         -4.862888   -0.145921   -0.662856
H         -4.448154   -0.064863    1.092281
H         -3.228945   -2.100404    0.662164
H         -3.071075   -1.748276   -1.083639
H         -1.327814    2.520611   -0.195831
H         -0.021179    1.347437   -0.025306
H          4.862888    0.145921    0.662856
H          4.448154    0.064863   -1.092281
H          3.228945    2.100404   -0.662164
H          3.071075    1.748276    1.083639
H          1.327814   -2.520611    0.195831
H          0.021179   -1.347437    0.025306

(3b' dimer (Ci), original, CI, NImag = 0, SCF Done = -601.804332864 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 0.000021 0.001800 YES
 RMS Displacement     0.000006 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.199949 (Hartree/Particle)
 Thermal correction to Energy=                           0.212204
 Thermal correction to Enthalpy=                         0.213148
 Thermal correction to Gibbs Free Energy=                0.159609
 Sum of electronic and zero-point Energies=           -603.537312
 Sum of electronic and thermal Energies=              -603.525058
 Sum of electronic and thermal Enthalpies=            -603.524114
 Sum of electronic and thermal Free Energies=         -603.577652
 
XYZ coordinates of optimized structure:
O         -0.083703    0.974692    3.273835
O          0.083703   -0.974692   -3.273835
N         -0.220135    1.585931    1.059509
N         -0.101506   -0.705162    1.707117
N          0.220135   -1.585931   -1.059509
N          0.101506    0.705162   -1.707117
C         -0.215989    0.245867   -4.012712
C         -0.176982   -1.362401    3.028001
C         -0.116609    0.573138    1.954550
C          0.215989   -0.245867    4.012712
C          0.176982    1.362401   -3.028001
C          0.116609   -0.573138   -1.954550
H         -1.295405    0.250663   -4.234499
H         -1.204282   -1.725510    3.209143
H         -0.509609    2.220282   -3.078821
H         -0.365289   -0.224804    4.943200
H         -0.108891   -2.488159   -1.379142
H         -0.093060    1.344101    0.061313
H          1.295405   -0.250663    4.234499
H          1.204282    1.725510   -3.209143
H          0.509609   -2.220282    3.078821
H          0.365289    0.224804   -4.943200
H          0.108891    2.488159    1.379142
H          0.093060   -1.344101   -0.061313

(3b', original, C1, NImag = 0, SCF Done = -300.894852508 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000006 0.000450 YES
 RMS Force            0.000002 0.000300 YES
 Maximum Displacement 0.001535 0.001800 YES
 RMS Displacement     0.000466 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.099164 (Hartree/Particle)
 Thermal correction to Energy=                           0.104609
 Thermal correction to Enthalpy=                         0.105553
 Thermal correction to Gibbs Free Energy=                0.070507
 Sum of electronic and zero-point Energies=           -301.756008
 Sum of electronic and thermal Energies=              -301.750563
 Sum of electronic and thermal Enthalpies=            -301.749619
 Sum of electronic and thermal Free Energies=         -301.784665
 
XYZ coordinates of optimized structure:
O         -0.042879   -1.102111   -0.128108
N         -2.064294    0.001656   -0.068191
N          0.001399    1.192468    0.091677
C         -0.692449    0.107177   -0.001415
C          1.404127    0.757647   -0.092415
C          1.356727   -0.768464    0.125731
H         -2.542135    0.850197    0.215954
H         -2.441581   -0.847937    0.338031
H          2.063602    1.261161    0.628869
H          1.970783   -1.354915   -0.569273
H          1.737741    1.018663   -1.111604
H          1.584449   -1.047306    1.167076

(3c dimer (C2), original, C2, NImag = 0, SCF Done = -1244.76879216 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000007 0.000450 YES
 RMS Force            0.000002 0.000300 YES
 Maximum Displacement 0.001285 0.001800 YES
 RMS Displacement     0.000338 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.144804 (Hartree/Particle)
 Thermal correction to Energy=                           0.157087
 Thermal correction to Enthalpy=                         0.158031
 Thermal correction to Gibbs Free Energy=                0.104064
 Sum of electronic and zero-point Energies=          -1246.433271
 Sum of electronic and thermal Energies=             -1246.420989
 Sum of electronic and thermal Enthalpies=           -1246.420045
 Sum of electronic and thermal Free Energies=        -1246.474011
 
XYZ coordinates of optimized structure:
N         -1.529919   -1.179837    0.507522
N         -0.772010    1.659621    0.114610
N          1.529919    1.179837    0.507522
N          0.772010   -1.659621    0.114610
C         -1.583592    2.744651   -0.172769
C         -0.944556    3.954176   -0.343432
C         -0.500884   -2.028385    0.169949
C          1.583592   -2.744651   -0.172769
C          0.944556   -3.954176   -0.343432
C          0.500884    2.028385    0.169949
H         -2.662065    2.600351   -0.252604
H         -2.451936   -1.457512    0.189224
H         -1.370111    4.928436   -0.578358
H         -1.313092   -0.176243    0.380193
H          2.662065   -2.600351   -0.252604
H          2.451936    1.457512    0.189224
H          1.370111   -4.928436   -0.578358
H          1.313092    0.176243    0.380193
S         -0.772010   -3.743318   -0.125991
S          0.772010    3.743318   -0.125991

(3c dimer (Ci), original, CI, NImag = 0, SCF Done = -1244.76885412 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000034 0.000450 YES
 RMS Force            0.000010 0.000300 YES
 Maximum Displacement 0.001235 0.001800 YES
 RMS Displacement     0.000311 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.144869 (Hartree/Particle)
 Thermal correction to Energy=                           0.157141
 Thermal correction to Enthalpy=                         0.158086
 Thermal correction to Gibbs Free Energy=                0.103511
 Sum of electronic and zero-point Energies=          -1246.433291
 Sum of electronic and thermal Energies=             -1246.421019
 Sum of electronic and thermal Enthalpies=           -1246.420075
 Sum of electronic and thermal Free Energies=        -1246.474649
 
XYZ coordinates of optimized structure:
N         -1.683920    0.736587    0.144111
N         -1.134581   -1.583349    0.231954
N          1.683920   -0.736587   -0.144111
N          1.134581    1.583349   -0.231954
C         -4.016659    0.898352   -0.046720
C         -2.804937    1.546488    0.063424
C         -2.026896   -0.543725    0.099898
C          4.016659   -0.898352    0.046720
C          2.804937   -1.546488   -0.063424
C          2.026896    0.543725   -0.099898
H         -5.016019    1.321621   -0.134160
H         -2.684454    2.630657    0.081801
H         -1.415616   -2.459197   -0.195660
H         -0.148237   -1.320978    0.064302
H          5.016019   -1.321621    0.134160
H          2.684454   -2.630657   -0.081801
H          1.415616    2.459197    0.195660
H          0.148237    1.320978   -0.064302
S         -3.760048   -0.825576   -0.036525
S          3.760048    0.825576    0.036525

(3c, original, C1, NImag = 0, SCF Done = -622.378736031 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000011 0.000450 YES
 RMS Force            0.000004 0.000300 YES
 Maximum Displacement 0.000651 0.001800 YES
 RMS Displacement     0.000158 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.071684 (Hartree/Particle)
 Thermal correction to Energy=                           0.077104
 Thermal correction to Enthalpy=                         0.078048
 Thermal correction to Gibbs Free Energy=                0.042695
 Sum of electronic and zero-point Energies=           -623.205642
 Sum of electronic and thermal Energies=              -623.200223
 Sum of electronic and thermal Enthalpies=            -623.199279
 Sum of electronic and thermal Free Energies=         -623.234632
 
XYZ coordinates of optimized structure:
N         -2.163790    0.076892   -0.087327
N         -0.151326    1.366875    0.005217
C         -0.776663    0.205221    0.003482
C          1.646491   -0.142283    0.010924
C          1.219178    1.171136    0.003690
H         -2.618904    0.967135    0.106293
H         -2.554536   -0.672598    0.477552
H          2.662172   -0.534830    0.032953
H          1.882965    2.036642    0.009403
S          0.268755   -1.206698   -0.010000

(3c' [1], original, C1, NImag = 0, SCF Done = -623.553172412 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000002 0.000450 YES
 RMS Force            0.000000 0.000300 YES
 Maximum Displacement 0.000106 0.001800 YES
 RMS Displacement     0.000023 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.095551 (Hartree/Particle)
 Thermal correction to Energy=                           0.101517
 Thermal correction to Enthalpy=                         0.102462
 Thermal correction to Gibbs Free Energy=                0.065955
 Sum of electronic and zero-point Energies=           -624.374163
 Sum of electronic and thermal Energies=              -624.368197
 Sum of electronic and thermal Enthalpies=            -624.367253
 Sum of electronic and thermal Free Energies=         -624.403760
 
XYZ coordinates of optimized structure:
N          2.191778    0.177840    0.151723
N          0.168316    1.387205    0.028197
C         -1.615818   -0.282603    0.281911
C         -1.263924    1.145782   -0.184546
C          0.819591    0.272139    0.019989
H         -2.482788   -0.702013   -0.248625
H         -1.854220    1.891830    0.369363
H         -1.779834   -0.324680    1.369305
H         -1.484898    1.260314   -1.262135
H          2.692131    1.019697   -0.117341
H          2.619884   -0.687952   -0.154072
S         -0.116877   -1.264026   -0.120004

(3c' dimer (C2) [1], original, C2, NImag = 0, SCF Done = -1247.11908011 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 0.000007 0.001800 YES
 RMS Displacement     0.000002 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.192963 (Hartree/Particle)
 Thermal correction to Energy=                           0.206147
 Thermal correction to Enthalpy=                         0.207091
 Thermal correction to Gibbs Free Energy=                0.151546
 Sum of electronic and zero-point Energies=          -1248.773935
 Sum of electronic and thermal Energies=             -1248.760751
 Sum of electronic and thermal Enthalpies=           -1248.759807
 Sum of electronic and thermal Free Energies=        -1248.815352
 
XYZ coordinates of optimized structure:
N         -1.761529    0.739943   -0.137356
N         -0.337198   -1.825528   -0.131433
N          1.761529   -0.739943   -0.137356
N          0.337198    1.825528   -0.131433
C         -0.962860    1.839508   -0.063381
C         -0.866045   -3.189178   -0.253485
C         -0.114340    4.159923    0.432108
C          0.962860   -1.839508   -0.063381
C          0.866045    3.189178   -0.253485
C          0.114340   -4.159923    0.432108
H         -2.679042    0.807575    0.284941
H         -1.862797   -3.246916    0.211537
H         -1.296834   -0.186299   -0.137492
H         -0.965471   -3.447383   -1.324774
H         -0.047559    5.182369    0.033217
H         -0.020792   -4.167526    1.524464
H          2.679042   -0.807575    0.284941
H          1.862797    3.246916    0.211537
H          1.296834    0.186299   -0.137492
H          0.965471    3.447383   -1.324774
H          0.047559   -5.182369    0.033217
H          0.020792    4.167526    1.524464
S         -1.761529    3.455708    0.037386
S          1.761529   -3.455708    0.037386

(3c' dimer (C2), original, C2, NImag = 0, SCF Done = -1247.11907917 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 0.000361 0.001800 YES
 RMS Displacement     0.000105 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.192963 (Hartree/Particle)
 Thermal correction to Energy=                           0.206147
 Thermal correction to Enthalpy=                         0.207091
 Thermal correction to Gibbs Free Energy=                0.151546
 Sum of electronic and zero-point Energies=          -1248.773935
 Sum of electronic and thermal Energies=             -1248.760751
 Sum of electronic and thermal Enthalpies=           -1248.759807
 Sum of electronic and thermal Free Energies=        -1248.815352
 
XYZ coordinates of optimized structure:
N         -1.761498    0.739958   -0.137215
N         -0.337236   -1.825536   -0.131263
N          1.761498   -0.739958   -0.137215
N          0.337236    1.825536   -0.131263
C         -0.962832    1.839520   -0.063304
C         -0.866092   -3.189171   -0.253448
C         -0.114323    4.159983    0.432006
C          0.962832   -1.839520   -0.063304
C          0.866092    3.189171   -0.253448
C          0.114323   -4.159983    0.432006
H         -2.679068    0.807633    0.284946
H         -1.862830   -3.246960    0.211596
H         -1.296829   -0.186298   -0.137308
H         -0.965543   -3.447258   -1.324762
H         -0.047509    5.182396    0.033036
H         -0.020740   -4.167669    1.524370
H          2.679068   -0.807633    0.284946
H          1.862830    3.246960    0.211596
H          1.296829    0.186298   -0.137308
H          0.965543    3.447258   -1.324762
H          0.047509   -5.182396    0.033036
H          0.020740    4.167669    1.524370
S         -1.761498    3.455742    0.037246
S          1.761498   -3.455742    0.037246

(3c' dimer (Ci) [1], original, CI, NImag = 0, SCF Done = -1247.11931634 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=                                  0.193084 (Hartree/Particle)
 Thermal correction to Energy=                           0.206215
 Thermal correction to Enthalpy=                         0.207159
 Thermal correction to Gibbs Free Energy=                0.151097
 Sum of electronic and zero-point Energies=          -1248.773929
 Sum of electronic and thermal Energies=             -1248.760798
 Sum of electronic and thermal Enthalpies=           -1248.759854
 Sum of electronic and thermal Free Energies=        -1248.815916
 
XYZ coordinates of optimized structure:
N         -1.682191    0.758944   -0.159006
N         -1.075402   -1.493352   -0.540802
N          1.682191   -0.758944    0.159006
N          1.075402    1.493352    0.540802
C         -4.117586    0.772960    0.049451
C         -2.869574    1.612695   -0.283516
C         -1.980853   -0.485304   -0.396646
C          4.117586   -0.772960   -0.049451
C          2.869574   -1.612695    0.283516
C          1.980853    0.485304    0.396646
H         -5.030408    1.163981   -0.422613
H         -4.261989    0.676414    1.136296
H         -2.937284    1.993840   -1.320155
H         -2.783817    2.473025    0.398755
H         -1.404256   -2.429837   -0.339004
H         -0.092452   -1.275399   -0.295073
H          5.030408   -1.163981    0.422613
H          4.261989   -0.676414   -1.136296
H          2.937284   -1.993840    1.320155
H          2.783817   -2.473025   -0.398755
H          1.404256    2.429837    0.339004
H          0.092452    1.275399    0.295073
S         -3.724937   -0.876687   -0.650499
S          3.724937    0.876687    0.650499

(3c' dimer (Ci), original, CI, NImag = 0, SCF Done = -1247.11931446 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 0.000254 0.001800 YES
 RMS Displacement     0.000062 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.193084 (Hartree/Particle)
 Thermal correction to Energy=                           0.206215
 Thermal correction to Enthalpy=                         0.207159
 Thermal correction to Gibbs Free Energy=                0.151099
 Sum of electronic and zero-point Energies=          -1248.773929
 Sum of electronic and thermal Energies=             -1248.760798
 Sum of electronic and thermal Enthalpies=           -1248.759854
 Sum of electronic and thermal Free Energies=        -1248.815914
 
XYZ coordinates of optimized structure:
N         -1.696784    0.734005    0.114639
N         -1.110524   -1.555236    0.164758
N          1.696784   -0.734005   -0.114639
N          1.110524    1.555236   -0.164758
C         -4.098364    0.803205   -0.335219
C         -2.898768    1.563339    0.262031
C         -2.006186   -0.530112    0.103978
C          4.098364   -0.803205    0.335219
C          2.898768   -1.563339   -0.262031
C          2.006186    0.530112   -0.103978
H         -5.058166    1.114914    0.101362
H         -4.130507    0.895488   -1.431511
H         -3.075186    1.761667    1.336285
H         -2.752284    2.527171   -0.250400
H         -1.408216   -2.440568   -0.226958
H         -0.109814   -1.306328    0.061309
H          5.058166   -1.114914   -0.101362
H          4.130507   -0.895488    1.431511
H          3.075186   -1.761667   -1.336285
H          2.752284   -2.527171    0.250400
H          1.408216    2.440568    0.226958
H          0.109814    1.306328   -0.061309
S         -3.763241   -0.945106    0.108137
S          3.763241    0.945106   -0.108137

(3c', original, C1, NImag = 0, SCF Done = -623.554063287 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000016 0.000450 YES
 RMS Force            0.000003 0.000300 YES
 Maximum Displacement 0.000125 0.001800 YES
 RMS Displacement     0.000027 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.095810 (Hartree/Particle)
 Thermal correction to Energy=                           0.101623
 Thermal correction to Enthalpy=                         0.102567
 Thermal correction to Gibbs Free Energy=                0.066367
 Sum of electronic and zero-point Energies=           -624.375189
 Sum of electronic and thermal Energies=              -624.369376
 Sum of electronic and thermal Enthalpies=            -624.368431
 Sum of electronic and thermal Free Energies=         -624.404632
 
XYZ coordinates of optimized structure:
N          2.199114    0.158219   -0.000723
N          0.174890    1.384880    0.042417
C         -1.612256   -0.273501    0.299062
C         -1.257069    1.148244   -0.183059
C          0.820119    0.265726    0.017424
H         -2.489972   -0.690370   -0.215592
H         -1.848230    1.904844    0.354961
H         -1.760528   -0.306386    1.389218
H         -1.466414    1.245777   -1.264598
H          2.665608    1.039453    0.199191
H          2.580788   -0.633958    0.506459
S         -0.125253   -1.262741   -0.128879

(4a dimer (C2), original, C2, NImag = 0, SCF Done = -559.742937754 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000006 0.000450 YES
 RMS Force            0.000001 0.000300 YES
 Maximum Displacement 0.001000 0.001800 YES
 RMS Displacement     0.000267 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.177016 (Hartree/Particle)
 Thermal correction to Energy=                           0.189045
 Thermal correction to Enthalpy=                         0.189989
 Thermal correction to Gibbs Free Energy=                0.136610
 Sum of electronic and zero-point Energies=           -561.450126
 Sum of electronic and thermal Energies=              -561.438097
 Sum of electronic and thermal Enthalpies=            -561.437153
 Sum of electronic and thermal Free Energies=         -561.490532
 
XYZ coordinates of optimized structure:
N         -2.826252    1.477398    0.201229
N         -1.560789    0.990166    0.250995
N         -0.620530   -1.960458    0.022830
N          2.826252   -1.477398    0.201229
N          1.560789   -0.990166    0.250995
N          0.620530    1.960458    0.022830
C         -2.884205    2.805234   -0.109889
C         -1.560789    3.223941   -0.262768
C         -0.775957    2.061616   -0.026103
C          2.884205   -2.805234   -0.109889
C          1.560789   -3.223941   -0.262768
C          0.775957   -2.061616   -0.026103
H         -3.831190    3.335388   -0.185704
H         -3.596167    0.854188    0.408355
H         -1.213217    4.229132   -0.490500
H         -1.066936   -2.421759   -0.765723
H         -0.939286   -0.987648    0.100750
H          3.831190   -3.335388   -0.185704
H          3.596167   -0.854188    0.408355
H          1.213217   -4.229132   -0.490500
H          1.066936    2.421759   -0.765723
H          0.939286    0.987648    0.100750

(4a dimer (Ci), original, CI, NImag = 0, SCF Done = -559.743577908 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 0.000255 0.001800 YES
 RMS Displacement     0.000039 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.177012 (Hartree/Particle)
 Thermal correction to Energy=                           0.189063
 Thermal correction to Enthalpy=                         0.190007
 Thermal correction to Gibbs Free Energy=                0.135387
 Sum of electronic and zero-point Energies=           -561.450415
 Sum of electronic and thermal Energies=              -561.438364
 Sum of electronic and thermal Enthalpies=            -561.437420
 Sum of electronic and thermal Free Energies=         -561.492041
 
XYZ coordinates of optimized structure:
N         -2.943696    1.228469   -0.063084
N         -1.755374    0.578777   -0.153105
N         -1.103400   -1.726409   -0.203360
N          2.943696   -1.228469    0.063084
N          1.755374   -0.578777    0.153105
N          1.103400    1.726409    0.203360
C         -4.010081    0.390516    0.087430
C         -3.487062   -0.904214    0.082606
C         -2.082899   -0.734748   -0.068705
C          4.010081   -0.390516   -0.087430
C          3.487062    0.904214   -0.082606
C          2.082899    0.734748    0.068705
H         -5.026819    0.766900    0.177352
H         -4.043025   -1.835713    0.162666
H         -2.949874    2.239625   -0.096996
H         -1.278216   -2.516013    0.412953
H         -0.154987   -1.361228   -0.055230
H          5.026819   -0.766900   -0.177352
H          4.043025    1.835713   -0.162666
H          2.949874   -2.239625    0.096996
H          1.278216    2.516013   -0.412953
H          0.154987    1.361228    0.055230

(4a, original, C1, NImag = 0, SCF Done = -279.868463133 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000007 0.000450 YES
 RMS Force            0.000002 0.000300 YES
 Maximum Displacement 0.000349 0.001800 YES
 RMS Displacement     0.000084 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.087779 (Hartree/Particle)
 Thermal correction to Energy=                           0.092997
 Thermal correction to Enthalpy=                         0.093942
 Thermal correction to Gibbs Free Energy=                0.059546
 Sum of electronic and zero-point Energies=           -280.718040
 Sum of electronic and thermal Energies=              -280.712822
 Sum of electronic and thermal Enthalpies=            -280.711878
 Sum of electronic and thermal Free Energies=         -280.746274
 
XYZ coordinates of optimized structure:
N         -2.086368    0.012727   -0.096136
N          1.318169   -0.714399    0.008135
N          0.024288   -1.119020    0.011937
C         -0.679617    0.037274   -0.006921
C          1.467615    0.642863    0.005028
C          0.174436    1.172073   -0.011600
H         -2.522004    0.645797    0.571184
H         -2.433587   -0.932200    0.062287
H         -0.104998    2.222864   -0.041328
H          2.448445    1.113671    0.006992
H          2.044918   -1.418546    0.014272

(4a' dimer (C2), original, C2, NImag = 0, SCF Done = -562.057716511 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000002 0.000450 YES
 RMS Force            0.000000 0.000300 YES
 Maximum Displacement 0.000479 0.001800 YES
 RMS Displacement     0.000148 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.223762 (Hartree/Particle)
 Thermal correction to Energy=                           0.236452
 Thermal correction to Enthalpy=                         0.237396
 Thermal correction to Gibbs Free Energy=                0.183523
 Sum of electronic and zero-point Energies=           -563.749022
 Sum of electronic and thermal Energies=              -563.736333
 Sum of electronic and thermal Enthalpies=            -563.735388
 Sum of electronic and thermal Free Energies=         -563.789262
 
XYZ coordinates of optimized structure:
N         -1.728729   -0.935153   -0.210751
N         -1.138066    3.020433    0.053250
N         -0.478609    1.782929   -0.305850
N          1.728729    0.935153   -0.210751
N          1.138066   -3.020433    0.053250
N          0.478609   -1.782929   -0.305850
C         -1.138066   -3.307374    0.486126
C         -0.790731   -1.926366   -0.035253
C         -0.089393    4.073949   -0.017496
C          1.138066    3.307374    0.486126
C          0.790731    1.926366   -0.035253
C          0.089393   -4.073949   -0.017496
H         -2.560415   -1.027950    0.361206
H         -2.094005   -3.686173    0.097012
H         -1.850506    3.173739   -0.663342
H         -1.364720    0.026613   -0.287622
H         -1.178333   -3.284496    1.590050
H         -0.372308    4.933928    0.605356
H         -0.085734   -4.404307   -1.059458
H          2.560415    1.027950    0.361206
H          2.094005    3.686173    0.097012
H          1.850506   -3.173739   -0.663342
H          1.364720   -0.026613   -0.287622
H          1.178333    3.284496    1.590050
H          0.372308   -4.933928    0.605356
H          0.085734    4.404307   -1.059458

(4a' dimer (Ci), original, CI, NImag = 0, SCF Done = -562.057227162 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000008 0.000450 YES
 RMS Force            0.000001 0.000300 YES
 Maximum Displacement 0.000234 0.001800 YES
 RMS Displacement     0.000064 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.223701 (Hartree/Particle)
 Thermal correction to Energy=                           0.236413
 Thermal correction to Enthalpy=                         0.237357
 Thermal correction to Gibbs Free Energy=                0.182530
 Sum of electronic and zero-point Energies=           -563.748618
 Sum of electronic and thermal Energies=              -563.735907
 Sum of electronic and thermal Enthalpies=            -563.734962
 Sum of electronic and thermal Free Energies=         -563.789790
 
XYZ coordinates of optimized structure:
N         -2.985257   -1.299430    0.205890
N         -1.748961   -0.616369   -0.112486
N         -1.038783    1.635935   -0.264665
N          2.985257    1.299430   -0.205890
N          1.748961    0.616369    0.112486
N          1.038783   -1.635935    0.264665
C         -4.074573   -0.353792   -0.157802
C         -3.444506    0.987276    0.231559
C         -1.992136    0.665944   -0.063922
C          4.074573    0.353792    0.157802
C          3.444506   -0.987276   -0.231559
C          1.992136   -0.665944    0.063922
H         -4.991700   -0.600446    0.394991
H         -4.275954   -0.362523   -1.246474
H         -3.821484    1.844312   -0.344809
H         -3.562686    1.193771    1.310495
H         -3.010531   -2.125703   -0.394985
H         -1.266211    2.546297    0.117428
H         -0.055144    1.349264   -0.146331
H          4.991700    0.600446   -0.394991
H          4.275954    0.362523    1.246474
H          3.821484   -1.844312    0.344809
H          3.562686   -1.193771   -1.310495
H          3.010531    2.125703    0.394985
H          1.266211   -2.546297   -0.117428
H          0.055144   -1.349264    0.146331

(4a', original, C1, NImag = 0, SCF Done = -281.023692370 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 0.000214 0.001800 YES
 RMS Displacement     0.000064 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.111010 (Hartree/Particle)
 Thermal correction to Energy=                           0.116604
 Thermal correction to Enthalpy=                         0.117548
 Thermal correction to Gibbs Free Energy=                0.082362
 Sum of electronic and zero-point Energies=           -281.864219
 Sum of electronic and thermal Energies=              -281.858625
 Sum of electronic and thermal Enthalpies=            -281.857681
 Sum of electronic and thermal Free Energies=         -281.892866
 
XYZ coordinates of optimized structure:
N         -2.111308    0.006678    0.168866
N         -0.059223   -1.166301   -0.016263
N          1.320771   -0.821682   -0.238956
C         -0.728444   -0.051816   -0.004327
C          1.483258    0.580170    0.229840
C          0.131007    1.184320   -0.171094
H         -2.563301   -0.891997    0.012735
H         -2.558999    0.749311   -0.361388
H         -0.189910    2.024286    0.461443
H          2.349292    1.049167   -0.257565
H          1.872608   -1.472561    0.321824
H          1.596082    0.631318    1.330200
H          0.127621    1.503569   -1.229287

(4b dimer (C2), original, C2, NImag = 0, SCF Done = -599.344942835 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000013 0.000450 YES
 RMS Force            0.000003 0.000300 YES
 Maximum Displacement 0.000510 0.001800 YES
 RMS Displacement     0.000201 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.150909 (Hartree/Particle)
 Thermal correction to Energy=                           0.162356
 Thermal correction to Enthalpy=                         0.163300
 Thermal correction to Gibbs Free Energy=                0.111564
 Sum of electronic and zero-point Energies=           -601.105494
 Sum of electronic and thermal Energies=              -601.094047
 Sum of electronic and thermal Enthalpies=            -601.093103
 Sum of electronic and thermal Free Energies=         -601.144839
 
XYZ coordinates of optimized structure:
O         -2.303782    2.088090   -0.122725
O          2.303782   -2.088090   -0.122725
N         -1.161195   -1.728254    0.393630
N         -1.161195    1.312382    0.114805
N          1.161195   -1.312382    0.114805
N          1.161195    1.728254    0.393630
C         -1.923948    3.379873   -0.288319
C         -0.563656    3.499363   -0.158156
C         -0.125193    2.158700    0.100733
C          1.923948   -3.379873   -0.288319
C          0.563656   -3.499363   -0.158156
C          0.125193   -2.158700    0.100733
H         -2.726932    4.087031   -0.484020
H         -1.878878   -2.237115   -0.112958
H         -1.277507   -0.710795    0.316037
H         -0.034305   -4.404976   -0.221849
H          2.726932   -4.087031   -0.484020
H          1.878878    2.237115   -0.112958
H          1.277507    0.710795    0.316037
H          0.034305    4.404976   -0.221849

(4b dimer (Ci), original, CI, NImag = 0, SCF Done = -599.345052486 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000049 0.000450 YES
 RMS Force            0.000012 0.000300 YES
 Maximum Displacement 0.001544 0.001800 YES
 RMS Displacement     0.000351 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.150961 (Hartree/Particle)
 Thermal correction to Energy=                           0.162389
 Thermal correction to Enthalpy=                         0.163333
 Thermal correction to Gibbs Free Energy=                0.111019
 Sum of electronic and zero-point Energies=           -601.105635
 Sum of electronic and thermal Energies=              -601.094207
 Sum of electronic and thermal Enthalpies=            -601.093262
 Sum of electronic and thermal Free Energies=         -601.145577
 
XYZ coordinates of optimized structure:
O         -2.858798    1.277512   -0.054737
O          2.858798   -1.277512    0.054737
N         -1.672946    0.536642   -0.145645
N         -1.096388   -1.767232   -0.221010
N          1.672946   -0.536642    0.145645
N          1.096388    1.767232    0.221010
C         -3.898345    0.416713    0.081466
C         -3.450415   -0.879838    0.074834
C         -2.030066   -0.750741   -0.074701
C          3.898345   -0.416713   -0.081466
C          3.450415    0.879838   -0.074834
C          2.030066    0.750741    0.074701
H         -4.881995    0.873420    0.165212
H         -4.041598   -1.788982    0.150519
H         -1.315120   -2.592094    0.329116
H         -0.128408   -1.453928   -0.080373
H          4.881995   -0.873420   -0.165212
H          4.041598    1.788982   -0.150519
H          1.315120    2.592094   -0.329116
H          0.128408    1.453928    0.080373

(4b, original, C1, NImag = 0, SCF Done = -299.666214140 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000011 0.000450 YES
 RMS Force            0.000004 0.000300 YES
 Maximum Displacement 0.000437 0.001800 YES
 RMS Displacement     0.000111 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.074623 (Hartree/Particle)
 Thermal correction to Energy=                           0.079585
 Thermal correction to Enthalpy=                         0.080529
 Thermal correction to Gibbs Free Energy=                0.046566
 Sum of electronic and zero-point Energies=           -300.543859
 Sum of electronic and thermal Energies=              -300.538897
 Sum of electronic and thermal Enthalpies=            -300.537953
 Sum of electronic and thermal Free Energies=         -300.571916
 
XYZ coordinates of optimized structure:
O          1.355429   -0.774005    0.006673
N         -2.065566    0.053105   -0.096523
N          0.000584   -1.121077    0.016485
C         -0.667301    0.035446   -0.002795
C          1.465101    0.578408    0.002088
C          0.219741    1.157513   -0.008562
H         -2.490824    0.725364    0.537233
H         -2.458222   -0.873782    0.060383
H         -0.024082    2.216542   -0.034888
H          2.479332    0.971517   -0.000225

(4b' [1], original, C1, NImag = 0, SCF Done = -300.829828369 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000066 0.000450 YES
 RMS Force            0.000013 0.000300 YES
 Maximum Displacement 0.000571 0.001800 YES
 RMS Displacement     0.000160 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.097611 (Hartree/Particle)
 Thermal correction to Energy=                           0.103215
 Thermal correction to Enthalpy=                         0.104159
 Thermal correction to Gibbs Free Energy=                0.068865
 Sum of electronic and zero-point Energies=           -301.701379
 Sum of electronic and thermal Energies=              -301.695776
 Sum of electronic and thermal Enthalpies=            -301.694831
 Sum of electronic and thermal Free Energies=         -301.730125
 
XYZ coordinates of optimized structure:
O          1.320012   -0.881028   -0.139311
N         -2.097546    0.044936    0.159231
N         -0.081743   -1.169936   -0.015470
C         -0.717325   -0.035851   -0.013733
C          1.499353    0.519636    0.208381
C          0.170079    1.179254   -0.159175
H         -2.564589   -0.849498    0.022229
H         -2.532733    0.784084   -0.386208
H         -0.118020    1.995627    0.518306
H          2.370816    0.880138   -0.353429
H          1.682803    0.591641    1.295357
H          0.144010    1.543002   -1.200935

(4b' dimer (C2) [1], original, C2, NImag = 0, SCF Done = -601.673523065 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 0.000025 0.001800 YES
 RMS Displacement     0.000006 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.196980 (Hartree/Particle)
 Thermal correction to Energy=                           0.209676
 Thermal correction to Enthalpy=                         0.210621
 Thermal correction to Gibbs Free Energy=                0.156872
 Sum of electronic and zero-point Energies=           -603.425006
 Sum of electronic and thermal Energies=              -603.412310
 Sum of electronic and thermal Enthalpies=            -603.411365
 Sum of electronic and thermal Free Energies=         -603.465114
 
XYZ coordinates of optimized structure:
O         -0.947169    3.011801    0.208422
O          0.947169   -3.011801    0.208422
N         -1.823171   -0.854307   -0.324998
N         -0.350134    1.731088   -0.087221
N          1.823171    0.854307   -0.324998
N          0.350134   -1.731088   -0.087221
C         -1.386899   -3.289668    0.264169
C         -0.947169   -1.876336   -0.054567
C         -0.076176   -4.008672   -0.047501
C          1.386899    3.289668    0.264169
C          0.947169    1.876336   -0.054567
C          0.076176    4.008672   -0.047501
H         -2.753706   -0.970913    0.058060
H         -2.229835   -3.616740   -0.361147
H         -1.670974   -3.359029    1.328076
H         -1.436807    0.098396   -0.261126
H         -0.150157    4.869628    0.594930
H         -0.033830   -4.297333   -1.113248
H          2.753706    0.970913    0.058060
H          2.229835    3.616740   -0.361147
H          1.670974    3.359029    1.328076
H          1.436807   -0.098396   -0.261126
H          0.150157   -4.869628    0.594930
H          0.033830    4.297333   -1.113248

(4b' dimer (C2), original, C2, NImag = 0, SCF Done = -601.673518041 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000015 0.000450 YES
 RMS Force            0.000003 0.000300 YES
 Maximum Displacement 0.001070 0.001800 YES
 RMS Displacement     0.000304 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.196980 (Hartree/Particle)
 Thermal correction to Energy=                           0.209676
 Thermal correction to Enthalpy=                         0.210620
 Thermal correction to Gibbs Free Energy=                0.156874
 Sum of electronic and zero-point Energies=           -603.425006
 Sum of electronic and thermal Energies=              -603.412310
 Sum of electronic and thermal Enthalpies=            -603.411366
 Sum of electronic and thermal Free Energies=         -603.465112
 
XYZ coordinates of optimized structure:
O         -0.947132    3.011927    0.208563
O          0.947132   -3.011927    0.208563
N         -1.823068   -0.854246   -0.324751
N         -0.350201    1.731109   -0.086927
N          1.823068    0.854246   -0.324751
N          0.350201   -1.731109   -0.086927
C         -1.386927   -3.289718    0.263916
C         -0.947132   -1.876323   -0.054476
C         -0.076208   -4.008669   -0.047881
C          1.386927    3.289718    0.263916
C          0.947132    1.876323   -0.054476
C          0.076208    4.008669   -0.047881
H         -2.753765   -0.971058    0.057818
H         -2.229848   -3.616631   -0.361508
H         -1.671033   -3.359316    1.327799
H         -1.436806    0.098483   -0.260715
H         -0.150029    4.869883    0.594239
H         -0.033759   -4.296900   -1.113742
H          2.753765    0.971058    0.057818
H          2.229848    3.616631   -0.361508
H          1.671033    3.359316    1.327799
H          1.436806   -0.098483   -0.260715
H          0.150029   -4.869883    0.594239
H          0.033759    4.296900   -1.113742

(4b' dimer (Ci) [1], original, CI, NImag = 0, SCF Done = -601.673433440 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 0.000009 0.001800 YES
 RMS Displacement     0.000002 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.197027 (Hartree/Particle)
 Thermal correction to Energy=                           0.209706
 Thermal correction to Enthalpy=                         0.210651
 Thermal correction to Gibbs Free Energy=                0.156268
 Sum of electronic and zero-point Energies=           -603.425031
 Sum of electronic and thermal Energies=              -603.412351
 Sum of electronic and thermal Enthalpies=            -603.411407
 Sum of electronic and thermal Free Energies=         -603.465789
 
XYZ coordinates of optimized structure:
O         -2.887717   -1.324194   -0.216248
O          2.887717    1.324194    0.216248
N         -1.678793   -0.577574    0.038353
N         -1.071045    1.682642    0.306479
N          1.678793    0.577574   -0.038353
N          1.071045   -1.682642   -0.306479
C         -3.991120   -0.442392    0.117284
C         -3.458287    0.956527   -0.184546
C         -1.987064    0.691358    0.055091
C          3.991120    0.442392   -0.117284
C          3.458287   -0.956527    0.184546
C          1.987064   -0.691358   -0.055091
H         -4.847362   -0.759158   -0.492378
H         -4.219801   -0.548615    1.193155
H         -3.857575    1.734798    0.481294
H         -3.614598    1.256593   -1.234744
H         -1.321064    2.599488   -0.044642
H         -0.081164    1.422563    0.189076
H          4.847362    0.759158    0.492378
H          4.219801    0.548615   -1.193155
H          3.857575   -1.734798   -0.481294
H          3.614598   -1.256593    1.234744
H          1.321064   -2.599488    0.044642
H          0.081164   -1.422563   -0.189076

(4b' dimer (Ci), original, CI, NImag = 0, SCF Done = -601.673426311 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000024 0.000450 YES
 RMS Force            0.000004 0.000300 YES
 Maximum Displacement 0.000517 0.001800 YES
 RMS Displacement     0.000110 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.197028 (Hartree/Particle)
 Thermal correction to Energy=                           0.209707
 Thermal correction to Enthalpy=                         0.210651
 Thermal correction to Gibbs Free Energy=                0.156273
 Sum of electronic and zero-point Energies=           -603.425030
 Sum of electronic and thermal Energies=              -603.412351
 Sum of electronic and thermal Enthalpies=            -603.411407
 Sum of electronic and thermal Free Energies=         -603.465785
 
XYZ coordinates of optimized structure:
O         -2.888849   -1.331974   -0.139210
O          2.888849    1.331974    0.139210
N         -1.678419   -0.574967    0.074381
N         -1.069293    1.694916    0.237390
N          1.678419    0.574967   -0.074381
N          1.069293   -1.694916   -0.237390
C         -3.990216   -0.435897    0.161400
C         -3.459367    0.947959   -0.206160
C         -1.986686    0.693521    0.036180
C          3.990216    0.435897   -0.161400
C          3.459367   -0.947959    0.206160
C          1.986686   -0.693521   -0.036180
H         -4.850242   -0.779503   -0.428065
H         -4.212112   -0.493740    1.242371
H         -3.854662    1.755414    0.426485
H         -3.622094    1.200590   -1.267805
H         -1.321613    2.595068   -0.153070
H         -0.080131    1.429689    0.125584
H          4.850242    0.779503    0.428065
H          4.212112    0.493740   -1.242371
H          3.854662   -1.755414   -0.426485
H          3.622094   -1.200590    1.267805
H          1.321613   -2.595068    0.153070
H          0.080131   -1.429689   -0.125584

(4b', original, C1, NImag = 0, SCF Done = -300.829836855 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 0.000545 0.001800 YES
 RMS Displacement     0.000180 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.097610 (Hartree/Particle)
 Thermal correction to Energy=                           0.103215
 Thermal correction to Enthalpy=                         0.104159
 Thermal correction to Gibbs Free Energy=                0.068863
 Sum of electronic and zero-point Energies=           -301.701380
 Sum of electronic and thermal Energies=              -301.695775
 Sum of electronic and thermal Enthalpies=            -301.694831
 Sum of electronic and thermal Free Energies=         -301.730127
 
XYZ coordinates of optimized structure:
O          1.319899   -0.881118   -0.139247
N         -2.097490    0.044871    0.159093
N         -0.081665   -1.169884   -0.015489
C         -0.717330   -0.035822   -0.013711
C          1.499368    0.519686    0.208300
C          0.170082    1.179280   -0.159132
H         -2.564593   -0.849558    0.022512
H         -2.532910    0.784221   -0.385813
H         -0.117908    1.995480    0.518605
H          2.370764    0.879922   -0.353752
H          1.682987    0.591757    1.295231
H          0.143837    1.543343   -1.200777

(4c dimer (C2), original, C2, NImag = 0, SCF Done = -1244.75198116 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 0.000259 0.001800 YES
 RMS Displacement     0.000062 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.144741 (Hartree/Particle)
 Thermal correction to Energy=                           0.157012
 Thermal correction to Enthalpy=                         0.157956
 Thermal correction to Gibbs Free Energy=                0.103405
 Sum of electronic and zero-point Energies=          -1246.420397
 Sum of electronic and thermal Energies=             -1246.408127
 Sum of electronic and thermal Enthalpies=           -1246.407182
 Sum of electronic and thermal Free Energies=        -1246.461734
 
XYZ coordinates of optimized structure:
N         -1.734790    0.579232    0.172033
N         -0.130976   -1.992591    0.516410
N          1.734790   -0.579232    0.172033
N          0.130976    1.992591    0.516410
C         -3.387574    2.399190   -0.345883
C         -2.111320    2.885688   -0.118512
C         -1.202438    1.814108    0.173762
C          3.387574   -2.399190   -0.345883
C          2.111320   -2.885688   -0.118512
C          1.202438   -1.814108    0.173762
H         -4.294376    2.955772   -0.586319
H         -1.838969    3.942514   -0.146153
H         -0.709868   -1.148604    0.426601
H         -0.558799   -2.812782    0.098610
H          4.294376   -2.955772   -0.586319
H          1.838969   -3.942514   -0.146153
H          0.709868    1.148604    0.426601
H          0.558799    2.812782    0.098610
S         -3.387574    0.686356   -0.179253
S          3.387574   -0.686356   -0.179253

(4c dimer (Ci), original, CI, NImag = 0, SCF Done = -1244.75203477 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000017 0.000450 YES
 RMS Force            0.000003 0.000300 YES
 Maximum Displacement 0.000545 0.001800 YES
 RMS Displacement     0.000119 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.144771 (Hartree/Particle)
 Thermal correction to Energy=                           0.157038
 Thermal correction to Enthalpy=                         0.157982
 Thermal correction to Gibbs Free Energy=                0.102626
 Sum of electronic and zero-point Energies=          -1246.420522
 Sum of electronic and thermal Energies=             -1246.408256
 Sum of electronic and thermal Enthalpies=           -1246.407312
 Sum of electronic and thermal Free Energies=        -1246.462667
 
XYZ coordinates of optimized structure:
N         -1.789924    0.410887   -0.156065
N         -0.903737   -1.781582   -0.253035
N          1.789924   -0.410887    0.156065
N          0.903737    1.781582    0.253035
C         -4.195313   -0.259858    0.119755
C         -3.340691   -1.347846    0.063478
C         -1.980383   -0.918835   -0.094205
C          4.195313    0.259858   -0.119755
C          3.340691    1.347846   -0.063478
C          1.980383    0.918835    0.094205
H         -5.280511   -0.252963    0.230095
H         -3.661961   -2.389696    0.119183
H         -1.011273   -2.667557    0.230847
H         -0.014546    1.349339    0.093599
H          5.280511    0.252963   -0.230095
H          3.661961    2.389696   -0.119183
H          1.011273    2.667557   -0.230847
H          0.014546   -1.349339   -0.093599
S         -3.286214    1.193457   -0.031101
S          3.286214   -1.193457    0.031101

(4c, original, C1, NImag = 0, SCF Done = -622.371114390 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000023 0.000450 YES
 RMS Force            0.000009 0.000300 YES
 Maximum Displacement 0.000426 0.001800 YES
 RMS Displacement     0.000132 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.071627 (Hartree/Particle)
 Thermal correction to Energy=                           0.076941
 Thermal correction to Enthalpy=                         0.077885
 Thermal correction to Gibbs Free Energy=                0.042748
 Sum of electronic and zero-point Energies=           -623.201313
 Sum of electronic and thermal Energies=              -623.195999
 Sum of electronic and thermal Enthalpies=            -623.195055
 Sum of electronic and thermal Free Energies=         -623.230193
 
XYZ coordinates of optimized structure:
N         -2.343104   -0.211257   -0.091726
N         -0.142799   -1.083229    0.009163
C         -0.955900   -0.016320   -0.004562
C         -0.327835    1.269842   -0.007441
C          1.052019    1.131735    0.004115
H         -2.878779    0.444639    0.471001
H         -2.600806   -1.172002    0.124369
H         -0.855715    2.225120   -0.031725
H          1.813145    1.913191    0.000986
S          1.457111   -0.541318    0.003790

(4c' [1], original, C1, NImag = 0, SCF Done = -623.539915982 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 0.000009 0.001800 YES
 RMS Displacement     0.000002 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.095051 (Hartree/Particle)
 Thermal correction to Energy=                           0.101029
 Thermal correction to Enthalpy=                         0.101973
 Thermal correction to Gibbs Free Energy=                0.065418
 Sum of electronic and zero-point Energies=           -624.360567
 Sum of electronic and thermal Energies=              -624.354589
 Sum of electronic and thermal Enthalpies=            -624.353645
 Sum of electronic and thermal Free Energies=         -624.390200
 
XYZ coordinates of optimized structure:
N          2.356911   -0.247580    0.145619
N          0.191391   -1.144738    0.052967
C         -1.065017    1.144714    0.257165
C          0.980910   -0.113564   -0.004414
C          0.384689    1.267578   -0.222867
H         -1.759962    1.799933   -0.286703
H         -1.140754    1.329580    1.339955
H          2.914351    0.439302   -0.352688
H          2.690547   -1.200721    0.025244
H          0.944008    2.046392    0.318921
H          0.423466    1.490128   -1.305546
S         -1.482079   -0.621922   -0.081787

(4c' dimer (C2) [1], original, C2, NImag = 0, SCF Done = -1247.09180597 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 0.000392 0.001800 YES
 RMS Displacement     0.000101 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.191393 (Hartree/Particle)
 Thermal correction to Energy=                           0.205158
 Thermal correction to Enthalpy=                         0.206102
 Thermal correction to Gibbs Free Energy=                0.148973
 Sum of electronic and zero-point Energies=          -1248.744582
 Sum of electronic and thermal Energies=             -1248.730817
 Sum of electronic and thermal Enthalpies=           -1248.729873
 Sum of electronic and thermal Free Energies=        -1248.787002
 
XYZ coordinates of optimized structure:
N         -1.853870   -0.444246    0.313752
N         -0.001462    1.835110   -0.000083
N          1.853870    0.444246    0.313752
N          0.001462   -1.835110   -0.000083
C         -2.185390   -2.888514   -0.093562
C         -1.294501   -4.082037    0.260638
C         -1.294501   -1.667590    0.082455
C          2.185390    2.888514   -0.093562
C          1.294501    4.082037    0.260638
C          1.294501    1.667590    0.082455
H         -3.085434   -2.831114    0.538778
H         -2.851473   -0.350726    0.178989
H         -2.496520   -2.930917   -1.153432
H         -1.569607   -5.004584   -0.269997
H         -1.280915   -4.258684    1.347531
H         -1.270024    0.399383    0.205387
H          3.085434    2.831114    0.538778
H          2.851473    0.350726    0.178989
H          2.496520    2.930917   -1.153432
H          1.569607    5.004584   -0.269997
H          1.280915    4.258684    1.347531
H          1.270024   -0.399383    0.205387
S         -0.377833    3.533898   -0.283757
S          0.377833   -3.533898   -0.283757

(4c' dimer (C2), original, C2, NImag = 0, SCF Done = -1247.09205203 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 0.000459 0.001800 YES
 RMS Displacement     0.000127 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.191781 (Hartree/Particle)
 Thermal correction to Energy=                           0.205276
 Thermal correction to Enthalpy=                         0.206220
 Thermal correction to Gibbs Free Energy=                0.149948
 Sum of electronic and zero-point Energies=          -1248.744812
 Sum of electronic and thermal Energies=             -1248.731316
 Sum of electronic and thermal Enthalpies=           -1248.730372
 Sum of electronic and thermal Free Energies=        -1248.786644
 
XYZ coordinates of optimized structure:
N         -1.754224    0.831911   -0.247458
N         -0.379378   -1.794646   -0.175781
N          1.754224   -0.831911   -0.247458
N          0.379378    1.794646   -0.175781
C         -1.511880    3.304108    0.029612
C         -0.922890    1.907207   -0.098882
C         -0.379378    4.159881    0.602475
C          1.511880   -3.304108    0.029612
C          0.922890   -1.907207   -0.098882
C          0.379378   -4.159881    0.602475
H         -2.686761    0.915579    0.136987
H         -2.412635    3.315217    0.664246
H         -1.792029    3.643406   -0.984082
H         -1.332782   -0.109694   -0.244279
H         -0.431961    5.214920    0.298377
H         -0.339290    4.083139    1.700479
H          2.686761   -0.915579    0.136987
H          2.412635   -3.315217    0.664246
H          1.792029   -3.643406   -0.984082
H          1.332782    0.109694   -0.244279
H          0.431961   -5.214920    0.298377
H          0.339290   -4.083139    1.700479
S         -1.131743   -3.387150   -0.113018
S          1.131743    3.387150   -0.113018

(4c' dimer (Ci) [1], original, CI, NImag = 0, SCF Done = -1247.09181401 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000008 0.000450 YES
 RMS Force            0.000001 0.000300 YES
 Maximum Displacement 0.000773 0.001800 YES
 RMS Displacement     0.000161 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.191527 (Hartree/Particle)
 Thermal correction to Energy=                           0.205219
 Thermal correction to Enthalpy=                         0.206163
 Thermal correction to Gibbs Free Energy=                0.148580
 Sum of electronic and zero-point Energies=          -1248.744440
 Sum of electronic and thermal Energies=             -1248.730748
 Sum of electronic and thermal Enthalpies=           -1248.729803
 Sum of electronic and thermal Free Energies=        -1248.787386
 
XYZ coordinates of optimized structure:
N         -1.751147    0.388636   -0.432777
N         -0.956455   -1.572615    0.568273
N          1.751147   -0.388636    0.432777
N          0.956455    1.572615   -0.568273
C         -4.268310   -0.292907   -0.401525
C         -3.302293   -1.475300   -0.290938
C         -1.938928   -0.846906   -0.042942
C          4.268310    0.292907    0.401525
C          3.302293    1.475300    0.290938
C          1.938928    0.846906    0.042942
H         -5.131024   -0.493922   -1.052391
H         -4.610927    0.034585    0.592486
H         -3.581339   -2.174792    0.512726
H         -3.250587   -2.030570   -1.245406
H         -1.091514   -2.572548    0.638098
H         -0.013515    1.223098   -0.531845
H          5.131024    0.493922    1.052391
H          4.610927   -0.034585   -0.592486
H          3.581339    2.174792   -0.512726
H          3.250587    2.030570    1.245406
H          1.091514    2.572548   -0.638098
H          0.013515   -1.223098    0.531845
S         -3.228465    1.031267   -1.149354
S          3.228465   -1.031267    1.149354

(4c' dimer (Ci), original, CI, NImag = 0, SCF Done = -1247.09208098 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000027 0.000450 YES
 RMS Force            0.000004 0.000300 YES
 Maximum Displacement 0.000565 0.001800 YES
 RMS Displacement     0.000134 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.191806 (Hartree/Particle)
 Thermal correction to Energy=                           0.205284
 Thermal correction to Enthalpy=                         0.206229
 Thermal correction to Gibbs Free Energy=                0.149267
 Sum of electronic and zero-point Energies=          -1248.744826
 Sum of electronic and thermal Energies=             -1248.731347
 Sum of electronic and thermal Enthalpies=           -1248.730403
 Sum of electronic and thermal Free Energies=        -1248.787364
 
XYZ coordinates of optimized structure:
N         -1.772880    0.452802    0.145013
N         -0.888628   -1.715208    0.205076
N          1.772880   -0.452802   -0.145013
N          0.888628    1.715208   -0.205076
C         -4.227619   -0.233636   -0.384968
C         -3.365328   -1.380741    0.147590
C         -1.941287   -0.845475    0.125603
C          4.227619    0.233636    0.384968
C          3.365328    1.380741   -0.147590
C          1.941287    0.845475   -0.125603
H         -5.250731   -0.232772    0.016988
H         -4.252441   -0.232684   -1.486055
H         -3.619118   -1.613814    1.197593
H         -3.469437   -2.300396   -0.450402
H         -1.045386   -2.654281   -0.139037
H         -0.061902    1.332843   -0.083809
H          5.250731    0.232772   -0.016988
H          4.252441    0.232684    1.486055
H          3.619118    1.613814   -1.197593
H          3.469437    2.300396    0.450402
H          1.045386    2.654281    0.139037
H          0.061902   -1.332843    0.083809
S         -3.334653    1.267487    0.199506
S          3.334653   -1.267487   -0.199506

(4c', original, C1, NImag = 0, SCF Done = -623.540046759 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000046 0.000450 YES
 RMS Force            0.000010 0.000300 YES
 Maximum Displacement 0.001811 0.001800 NO
 RMS Displacement     0.000612 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.095107 (Hartree/Particle)
 Thermal correction to Energy=                           0.101033
 Thermal correction to Enthalpy=                         0.101977
 Thermal correction to Gibbs Free Energy=                0.065540
 Sum of electronic and zero-point Energies=           -624.360977
 Sum of electronic and thermal Energies=              -624.355051
 Sum of electronic and thermal Enthalpies=            -624.354107
 Sum of electronic and thermal Free Energies=         -624.390543
 
XYZ coordinates of optimized structure:
N         -2.363822   -0.256419   -0.033345
N         -0.193919   -1.138045    0.095378
C         -0.981965   -0.106293    0.010415
C         -0.379063    1.268511   -0.224644
C          1.071727    1.142764    0.250203
H         -2.894175    0.482443    0.418041
H         -2.678308   -1.188364    0.225428
H         -0.929105    2.063473    0.304865
H         -0.430193    1.473708   -1.309570
H          1.768312    1.792393   -0.298218
H          1.152614    1.331312    1.332266
S          1.478178   -0.626475   -0.082680

(5a (Cs), original, CS, NImag = 0, SCF Done = -337.583945842 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000206 0.000450 YES
 RMS Force            0.000043 0.000300 YES
 Maximum Displacement 0.000376 0.001800 YES
 RMS Displacement     0.000105 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.079669 (Hartree/Particle)
 Thermal correction to Energy=                           0.085451
 Thermal correction to Enthalpy=                         0.086395
 Thermal correction to Gibbs Free Energy=                0.050169
 Sum of electronic and zero-point Energies=           -338.569443
 Sum of electronic and thermal Energies=              -338.563661
 Sum of electronic and thermal Enthalpies=            -338.562717
 Sum of electronic and thermal Free Energies=         -338.598943
 
XYZ coordinates of optimized structure:
O          0.496059    1.972161    0.000000
N         -1.347097    0.512933    0.000000
N          2.022612   -0.644013    0.000000
C         -1.503300   -0.888899    0.000000
C         -0.299364   -1.535002    0.000000
C         -0.000000    0.851426    0.000000
C          0.736883   -0.498595    0.000000
H         -2.505944   -1.316771    0.000000
H         -2.097848    1.192505    0.000000
H         -0.140382   -2.610953    0.000000
H          2.441784    0.301914    0.000000

(5a dimer (C2h), original, C2H, NImag = 0, SCF Done = -675.185797134 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000020 0.000450 YES
 RMS Force            0.000006 0.000300 YES
 Maximum Displacement 0.000703 0.001800 YES
 RMS Displacement     0.000210 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.161757 (Hartree/Particle)
 Thermal correction to Energy=                           0.174489
 Thermal correction to Enthalpy=                         0.175433
 Thermal correction to Gibbs Free Energy=                0.121004
 Sum of electronic and zero-point Energies=           -677.163891
 Sum of electronic and thermal Energies=              -677.151159
 Sum of electronic and thermal Enthalpies=            -677.150215
 Sum of electronic and thermal Free Energies=         -677.204644
 
XYZ coordinates of optimized structure:
O         -1.376255    1.305298    0.000000
O          1.376255   -1.305298   -0.000000
N         -1.217444    4.315157    0.000000
N         -0.964171   -1.502761    0.000000
N          1.217444   -4.315157   -0.000000
N          0.964171    1.502761    0.000000
C         -1.865621   -2.593271    0.000000
C         -1.217444   -3.795307    0.000000
C         -0.324986    1.963155    0.000000
C         -0.217259    3.494112    0.000000
C          1.865621    2.593271    0.000000
C          1.217444    3.795307    0.000000
C          0.324986   -1.963155   -0.000000
C          0.217259   -3.494112   -0.000000
H         -2.936927   -2.393054    0.000000
H         -2.084417    3.750727    0.000000
H         -1.672117   -4.783090    0.000000
H         -1.218250   -0.502802    0.000000
H          2.936927    2.393054    0.000000
H          2.084417   -3.750727   -0.000000
H          1.672117    4.783090    0.000000
H          1.218250    0.502802   -0.000000

(5a' dimer (C2) [1], original, C1, NImag = 0, SCF Done = -677.565048233 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000037 0.000450 YES
 RMS Force            0.000007 0.000300 YES
 Maximum Displacement 0.002223 0.001800 NO
 RMS Displacement     0.000635 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.210719 (Hartree/Particle)
 Thermal correction to Energy=                           0.224493
 Thermal correction to Enthalpy=                         0.225437
 Thermal correction to Gibbs Free Energy=                0.167404
 Sum of electronic and zero-point Energies=           -679.542438
 Sum of electronic and thermal Energies=              -679.528664
 Sum of electronic and thermal Enthalpies=            -679.527720
 Sum of electronic and thermal Free Energies=         -679.585752
 
XYZ coordinates of optimized structure:
O         -1.180084    1.452203    0.053695
O          1.180102   -1.452186   -0.054349
N         -4.148456    1.574608   -0.097205
N         -1.575067   -0.853351    0.027310
N          4.148517   -1.574426    0.098761
N          1.575085    0.853388   -0.028006
C         -3.954687   -0.911167    0.127337
C         -3.440322    0.505621    0.006867
C         -2.699935   -1.788052   -0.112636
C         -1.925200    0.450953    0.034246
C          3.954522    0.911167   -0.128123
C          3.440363   -0.505584   -0.006670
C          2.700023    1.787843    0.113334
C          1.925218   -0.450945   -0.034664
H         -4.767437   -1.112830   -0.583260
H         -4.344363   -1.060379    1.146932
H         -3.492347    2.372987   -0.140832
H         -2.699380   -2.228795   -1.122667
H         -2.605144   -2.601809    0.620302
H         -0.581755   -1.146853   -0.004033
H          4.768321    1.113148    0.581183
H          4.342304    1.060159   -1.148503
H          3.492467   -2.372833    0.142762
H          2.699720    2.226825    1.124151
H          2.605256    2.602780   -0.618290
H          0.581774    1.146913    0.003322

(5a' dimer (C2), original, C2, NImag = 0, SCF Done = -677.565034649 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000005 0.000450 YES
 RMS Force            0.000002 0.000300 YES
 Maximum Displacement 0.000827 0.001800 YES
 RMS Displacement     0.000247 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.210714 (Hartree/Particle)
 Thermal correction to Energy=                           0.224489
 Thermal correction to Enthalpy=                         0.225434
 Thermal correction to Gibbs Free Energy=                0.168062
 Sum of electronic and zero-point Energies=           -679.542436
 Sum of electronic and thermal Energies=              -679.528661
 Sum of electronic and thermal Enthalpies=            -679.527717
 Sum of electronic and thermal Free Energies=         -679.585088
 
XYZ coordinates of optimized structure:
O         -1.294686    1.352344    0.038857
O          1.294686   -1.352344    0.038857
N         -1.042166   -1.457046    0.063595
N         -1.042166    4.309334   -0.166007
N          1.042166   -4.309334   -0.166007
N          1.042166    1.457046    0.063595
C         -2.112994   -2.454071   -0.070005
C         -1.394001   -3.812541    0.126367
C         -0.208084    1.966671    0.032129
C         -0.072656    3.476004   -0.022092
C          2.112994    2.454071   -0.070005
C          1.394001    3.812541    0.126367
C          0.208084   -1.966671    0.032129
C          0.072656   -3.476004   -0.022092
H         -2.890689   -2.273165    0.685542
H         -2.574362   -2.379071   -1.067983
H         -1.914926    3.756814   -0.219117
H         -1.712221   -4.579884   -0.592042
H         -1.566480   -4.200389    1.143001
H         -1.210183   -0.434546    0.058240
H          2.890689    2.273165    0.685542
H          2.574362    2.379071   -1.067983
H          1.914926   -3.756814   -0.219117
H          1.712221    4.579884   -0.592042
H          1.566480    4.200389    1.143001
H          1.210183    0.434546    0.058240

(5a' dimer (Ci) [1], original, C1, NImag = 0, SCF Done = -677.565033754 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 0.000411 0.001800 YES
 RMS Displacement     0.000102 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.210719 (Hartree/Particle)
 Thermal correction to Energy=                           0.224491
 Thermal correction to Enthalpy=                         0.225435
 Thermal correction to Gibbs Free Energy=                0.167416
 Sum of electronic and zero-point Energies=           -679.542438
 Sum of electronic and thermal Energies=              -679.528666
 Sum of electronic and thermal Enthalpies=            -679.527722
 Sum of electronic and thermal Free Energies=         -679.585740
 
XYZ coordinates of optimized structure:
O         -1.180120    1.452294   -0.054154
O          1.180115   -1.452299    0.053975
N         -4.148548    1.574415    0.098175
N         -1.574966   -0.853325   -0.027754
N          4.148544   -1.574439   -0.097909
N          1.574960    0.853318    0.027615
C         -3.954490   -0.911260   -0.127808
C         -3.440325    0.505549   -0.006752
C         -2.699819   -1.787949    0.113103
C         -1.925183    0.450986   -0.034544
C          3.954509    0.911258    0.127750
C          3.440318   -0.505553    0.006805
C          2.699815    1.787983   -0.112958
C          1.925178   -0.450989    0.034439
H         -4.767916   -1.113158    0.581953
H         -4.342969   -1.060356   -1.147900
H         -3.492499    2.372842    0.142016
H         -2.699365   -2.227544    1.123651
H         -2.604975   -2.602477   -0.618974
H         -0.581628   -1.146787    0.003576
H          4.767781    1.113121   -0.582202
H          4.343232    1.060374    1.147743
H          3.492490   -2.372863   -0.141742
H          2.699363    2.227867   -1.123378
H          2.604951    2.602302    0.619349
H          0.581623    1.146780   -0.003749

(5a' dimer (Ci), original, CI, NImag = 0, SCF Done = -677.565033558 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 0.000387 0.001800 YES
 RMS Displacement     0.000122 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.210719 (Hartree/Particle)
 Thermal correction to Energy=                           0.224491
 Thermal correction to Enthalpy=                         0.225435
 Thermal correction to Gibbs Free Energy=                0.167418
 Sum of electronic and zero-point Energies=           -679.542438
 Sum of electronic and thermal Energies=              -679.528666
 Sum of electronic and thermal Enthalpies=            -679.527722
 Sum of electronic and thermal Free Energies=         -679.585739
 
XYZ coordinates of optimized structure:
O         -1.180120    1.452294   -0.054154
O          1.180120   -1.452294    0.054154
N         -4.148548    1.574415    0.098175
N         -1.574966   -0.853325   -0.027754
N          4.148548   -1.574415   -0.098175
N          1.574966    0.853325    0.027754
C         -3.954490   -0.911260   -0.127808
C         -3.440325    0.505549   -0.006752
C         -2.699819   -1.787949    0.113103
C         -1.925183    0.450986   -0.034544
C          3.954490    0.911260    0.127808
C          3.440325   -0.505549    0.006752
C          2.699819    1.787949   -0.113103
C          1.925183   -0.450986    0.034544
H         -4.767916   -1.113158    0.581953
H         -4.342969   -1.060356   -1.147900
H         -3.492499    2.372842    0.142016
H         -2.699365   -2.227544    1.123651
H         -2.604975   -2.602477   -0.618974
H         -0.581628   -1.146787    0.003576
H          4.767916    1.113158   -0.581953
H          4.342969    1.060356    1.147900
H          3.492499   -2.372842   -0.142016
H          2.699365    2.227544   -1.123651
H          2.604975    2.602477    0.618974
H          0.581628    1.146787   -0.003576

(5a', original, C1, NImag = 0, SCF Done = -338.773659380 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000013 0.000450 YES
 RMS Force            0.000002 0.000300 YES
 Maximum Displacement 0.001418 0.001800 YES
 RMS Displacement     0.000466 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.104360 (Hartree/Particle)
 Thermal correction to Energy=                           0.110531
 Thermal correction to Enthalpy=                         0.111475
 Thermal correction to Gibbs Free Energy=                0.074133
 Sum of electronic and zero-point Energies=           -339.757354
 Sum of electronic and thermal Energies=              -339.751182
 Sum of electronic and thermal Enthalpies=            -339.750238
 Sum of electronic and thermal Free Energies=         -339.787581
 
XYZ coordinates of optimized structure:
O         -1.557045   -1.402464    0.031573
N         -1.432089    1.586405   -0.105591
N          0.773856   -1.180450    0.050498
C         -0.522720   -0.734651    0.033075
C         -0.434276    0.784346    0.016930
C          1.785829   -0.136609   -0.158691
C          1.019989    1.170809    0.162586
H         -2.285632    1.004831   -0.166255
H          2.645265   -0.296075    0.507838
H          2.143587   -0.143149   -1.201936
H          1.294485    2.007907   -0.493010
H          1.200055    1.472322    1.207198
H          0.973305   -2.171184   -0.044162

(5b (Cs), original, CS, NImag = 0, SCF Done = -357.419542530 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000193 0.000450 YES
 RMS Force            0.000046 0.000300 YES
 Maximum Displacement 0.000335 0.001800 YES
 RMS Displacement     0.000100 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.066949 (Hartree/Particle)
 Thermal correction to Energy=                           0.072739
 Thermal correction to Enthalpy=                         0.073683
 Thermal correction to Gibbs Free Energy=                0.037278
 Sum of electronic and zero-point Energies=           -358.433346
 Sum of electronic and thermal Energies=              -358.427557
 Sum of electronic and thermal Enthalpies=            -358.426613
 Sum of electronic and thermal Free Energies=         -358.463018
 
XYZ coordinates of optimized structure:
O          2.006430   -0.567152    0.000000
O          0.451490    2.009051    0.000000
N         -1.344758    0.500636    0.000000
C         -1.462442   -0.896064    0.000000
C         -0.252208   -1.533556    0.000000
C         -0.000000    0.876731    0.000000
C          0.783081   -0.487510    0.000000
H         -2.456709   -1.345528    0.000000
H         -2.115635    1.157138    0.000000
H         -0.088292   -2.608869    0.000000

(5b dimer (C2h), original, C2H, NImag = 0, SCF Done = -714.858619295 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000020 0.000450 YES
 RMS Force            0.000006 0.000300 YES
 Maximum Displacement 0.000657 0.001800 YES
 RMS Displacement     0.000206 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.136567 (Hartree/Particle)
 Thermal correction to Energy=                           0.149226
 Thermal correction to Enthalpy=                         0.150171
 Thermal correction to Gibbs Free Energy=                0.095678
 Sum of electronic and zero-point Energies=           -716.891629
 Sum of electronic and thermal Energies=              -716.878970
 Sum of electronic and thermal Enthalpies=            -716.878026
 Sum of electronic and thermal Free Energies=         -716.932518
 
XYZ coordinates of optimized structure:
O         -1.376120    1.296892    0.000000
O         -1.208298    4.281681    0.000000
O          1.376120   -1.296892   -0.000000
O          1.208298   -4.281681    0.000000
N         -0.956023   -1.515786    0.000000
N          0.956023    1.515786    0.000000
C         -1.843677   -2.608465    0.000000
C         -1.208298   -3.818152    0.000000
C         -0.342166    1.966991    0.000000
C         -0.236545    3.534724    0.000000
C          1.843677    2.608465    0.000000
C          1.208298    3.818152    0.000000
C          0.342166   -1.966991    0.000000
C          0.236545   -3.534724    0.000000
H         -2.916254   -2.409859    0.000000
H         -1.676650   -4.799590    0.000000
H         -1.221087   -0.519881    0.000000
H          2.916254    2.409859    0.000000
H          1.676650    4.799590    0.000000
H          1.221087    0.519881    0.000000

(5b' dimer (C2), original, C2, NImag = 0, SCF Done = -717.235135705 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 0.000306 0.001800 YES
 RMS Displacement     0.000078 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.185018 (Hartree/Particle)
 Thermal correction to Energy=                           0.198730
 Thermal correction to Enthalpy=                         0.199674
 Thermal correction to Gibbs Free Energy=                0.141917
 Sum of electronic and zero-point Energies=           -719.272990
 Sum of electronic and thermal Energies=              -719.259278
 Sum of electronic and thermal Enthalpies=            -719.258333
 Sum of electronic and thermal Free Energies=         -719.316091
 
XYZ coordinates of optimized structure:
O         -1.166741   -1.448267    0.031239
O         -0.606724   -4.350588   -0.116807
O          1.166741    1.448267    0.031239
O          0.606724    4.350588   -0.116807
N         -1.166741    1.357662    0.035398
N          1.166741   -1.357662    0.035398
C         -2.336005    2.241958   -0.051912
C         -1.754322    3.664497    0.094753
C         -0.246741    3.482964   -0.019406
C         -0.037563   -1.971040    0.018539
C          2.336005   -2.241958   -0.051912
C          1.754322   -3.664497    0.094753
C          0.246741   -3.482964   -0.019406
C          0.037563    1.971040    0.018539
H         -3.051435    1.992332    0.744816
H         -2.838749    2.104574   -1.022138
H         -2.117647    4.371912   -0.663417
H         -1.967898    4.089489    1.088671
H         -1.241067    0.322394    0.036987
H          3.051435   -1.992332    0.744816
H          2.838749   -2.104574   -1.022138
H          2.117647   -4.371912   -0.663417
H          1.967898   -4.089489    1.088671
H          1.241067   -0.322394    0.036987

(5b' dimer (Ci), original, CI, NImag = 0, SCF Done = -717.235136057 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 0.000122 0.001800 YES
 RMS Displacement     0.000033 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.185020 (Hartree/Particle)
 Thermal correction to Energy=                           0.198731
 Thermal correction to Enthalpy=                         0.199675
 Thermal correction to Gibbs Free Energy=                0.141278
 Sum of electronic and zero-point Energies=           -719.272988
 Sum of electronic and thermal Energies=              -719.259278
 Sum of electronic and thermal Enthalpies=            -719.258334
 Sum of electronic and thermal Free Energies=         -719.316731
 
XYZ coordinates of optimized structure:
O         -1.573822   -4.102210    0.116077
O         -1.463722   -1.147140   -0.005264
O          1.573822    4.102210   -0.116077
O          1.463722    1.147140    0.005264
N         -0.829845    1.586174    0.018071
N          0.829845   -1.586174   -0.018071
C         -1.769103    2.712615   -0.057505
C         -0.880723    3.965416    0.099725
C         -0.546571   -3.449019    0.022516
C         -0.481901   -1.911666   -0.001413
C          1.769103   -2.712615    0.057505
C          0.880723   -3.965416   -0.099725
C          0.546571    3.449019   -0.022516
C          0.481901    1.911666    0.001413
H         -2.521432    2.623639    0.739372
H         -2.291088    2.701599   -1.027240
H         -1.136188    0.594510    0.009764
H         -1.076407    4.744183   -0.650262
H         -0.990618    4.417662    1.098483
H          2.521432   -2.623639   -0.739372
H          2.291088   -2.701599    1.027240
H          1.136188   -0.594510   -0.009764
H          1.076407   -4.744183    0.650262
H          0.990618   -4.417662   -1.098483

(5b', original, C1, NImag = 0, SCF Done = -358.607645848 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000006 0.000450 YES
 RMS Force            0.000001 0.000300 YES
 Maximum Displacement 0.000744 0.001800 YES
 RMS Displacement     0.000213 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.091479 (Hartree/Particle)
 Thermal correction to Energy=                           0.097635
 Thermal correction to Enthalpy=                         0.098580
 Thermal correction to Gibbs Free Energy=                0.061058
 Sum of electronic and zero-point Energies=           -359.621621
 Sum of electronic and thermal Energies=              -359.615465
 Sum of electronic and thermal Enthalpies=            -359.614521
 Sum of electronic and thermal Free Energies=         -359.652042
 
XYZ coordinates of optimized structure:
O         -1.714178   -1.260932    0.027706
O         -1.252901    1.684634   -0.096677
N          0.623073   -1.249278    0.038059
C         -0.629301   -0.687028    0.021227
C         -0.379993    0.837838    0.005104
C          1.748876   -0.323220   -0.129910
C          1.120342    1.060485    0.143524
H          2.553930   -0.567696    0.577888
H          2.154201   -0.381655   -1.153467
H          1.470101    1.850789   -0.534288
H          1.310933    1.382501    1.180571
H          0.726421   -2.257054   -0.025015

(5c (Cs), original, CS, NImag = 0, SCF Done = -680.070456065 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000223 0.000450 YES
 RMS Force            0.000038 0.000300 YES
 Maximum Displacement 0.000245 0.001800 YES
 RMS Displacement     0.000064 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.065059 (Hartree/Particle)
 Thermal correction to Energy=                           0.071117
 Thermal correction to Enthalpy=                         0.072061
 Thermal correction to Gibbs Free Energy=                0.034439
 Sum of electronic and zero-point Energies=           -681.039131
 Sum of electronic and thermal Energies=              -681.033073
 Sum of electronic and thermal Enthalpies=            -681.032129
 Sum of electronic and thermal Free Energies=         -681.069751
 
XYZ coordinates of optimized structure:
O         -1.494917   -1.459227    0.000000
N          0.840293   -1.623374    0.000000
C         -0.387642   -0.944555    0.000000
C          1.896823   -0.715268    0.000000
C          1.449119    0.585010    0.000000
C          0.000000    0.550315    0.000000
H          2.926235   -1.076770    0.000000
H          2.068217    1.479969    0.000000
H          0.918544   -2.633151    0.000000
S         -1.099095    1.775899    0.000000

(5c dimer (C2h), original, C2H, NImag = 0, SCF Done = -1360.16041020 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000020 0.000450 YES
 RMS Force            0.000005 0.000300 YES
 Maximum Displacement 0.000681 0.001800 YES
 RMS Displacement     0.000238 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.132636 (Hartree/Particle)
 Thermal correction to Energy=                           0.145928
 Thermal correction to Enthalpy=                         0.146872
 Thermal correction to Gibbs Free Energy=                0.089905
 Sum of electronic and zero-point Energies=          -1362.104167
 Sum of electronic and thermal Energies=             -1362.090876
 Sum of electronic and thermal Enthalpies=           -1362.089932
 Sum of electronic and thermal Free Energies=        -1362.146899
 
XYZ coordinates of optimized structure:
O         -1.711669   -0.786943    0.000000
O          1.711669    0.786943    0.000000
N         -1.043861    1.454283    0.000000
N          1.043861   -1.454283    0.000000
C         -3.346045    1.100283    0.000000
C         -3.077116    2.524952    0.000000
C         -1.961966    0.421675    0.000000
C         -1.711669    2.681887    0.000000
C          3.346045   -1.100283    0.000000
C          3.077116   -2.524952    0.000000
C          1.961966   -0.421675    0.000000
C          1.711669   -2.681887    0.000000
H         -3.822083    3.317869    0.000000
H         -1.133383    3.606840    0.000000
H         -0.022450    1.310398    0.000000
H          3.822083   -3.317869    0.000000
H          1.133383   -3.606840    0.000000
H          0.022450   -1.310398    0.000000
S         -4.769312    0.273433    0.000000
S          4.769312   -0.273433    0.000000

(5c' dimer (C2), original, C2, NImag = 0, SCF Done = -1362.52661933 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 0.000114 0.001800 YES
 RMS Displacement     0.000034 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.181087 (Hartree/Particle)
 Thermal correction to Energy=                           0.195266
 Thermal correction to Enthalpy=                         0.196210
 Thermal correction to Gibbs Free Energy=                0.136901
 Sum of electronic and zero-point Energies=          -1364.473846
 Sum of electronic and thermal Energies=             -1364.459667
 Sum of electronic and thermal Enthalpies=           -1364.458722
 Sum of electronic and thermal Free Energies=        -1364.518031
 
XYZ coordinates of optimized structure:
O         -1.230316    1.391254    0.097545
O          1.230316   -1.391254    0.097545
N         -1.100213   -1.409776    0.113707
N          1.100213    1.409776    0.113707
C         -2.216496   -2.345243   -0.022832
C         -1.561160   -3.722354    0.232530
C         -0.132401    1.976871    0.080357
C         -0.083712   -3.480180    0.015376
C          2.216496    2.345243   -0.022832
C          1.561160    3.722354    0.232530
C          0.132401   -1.976871    0.080357
C          0.083712    3.480180    0.015376
H         -3.005947   -2.106007    0.704172
H         -2.646059   -2.287231   -1.036960
H         -1.948684   -4.527331   -0.406553
H         -1.704098   -4.022148    1.285421
H         -1.212645   -0.377768    0.110303
H          3.005947    2.106007    0.704172
H          2.646059    2.287231   -1.036960
H          1.948684    4.527331   -0.406553
H          1.704098    4.022148    1.285421
H          1.212645    0.377768    0.110303
S         -1.100213    4.575154   -0.254080
S          1.100213   -4.575154   -0.254080

(5c' dimer (Ci), original, CI, NImag = 0, SCF Done = -1362.52661736 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 0.000159 0.001800 YES
 RMS Displacement     0.000042 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.181082 (Hartree/Particle)
 Thermal correction to Energy=                           0.195262
 Thermal correction to Enthalpy=                         0.196206
 Thermal correction to Gibbs Free Energy=                0.136244
 Sum of electronic and zero-point Energies=          -1364.473851
 Sum of electronic and thermal Energies=             -1364.459671
 Sum of electronic and thermal Enthalpies=           -1364.458726
 Sum of electronic and thermal Free Energies=        -1364.518689
 
XYZ coordinates of optimized structure:
O         -1.242972    1.377983    0.070818
O          1.242972   -1.377983   -0.070818
N         -1.087039   -1.419730   -0.036005
N          1.087039    1.419730    0.036005
C         -2.191061   -2.370636    0.093441
C         -1.528642   -3.731543   -0.223120
C         -0.151329    1.975046    0.048897
C         -0.049072   -3.481817   -0.030325
C          2.191061    2.370636   -0.093441
C          1.528642    3.731543    0.223120
C          0.151329   -1.975046   -0.048897
C          0.049072    3.481817    0.030325
H         -2.998926   -2.114956   -0.607265
H         -2.598135   -2.351487    1.118274
H         -1.894184   -4.561645    0.396478
H         -1.692197   -3.996900   -1.282235
H         -1.208984   -0.389677    0.006790
H          2.998926    2.114956    0.607265
H          2.598135    2.351487   -1.118274
H          1.894184    4.561645   -0.396478
H          1.692197    3.996900    1.282235
H          1.208984    0.389677   -0.006790
S         -1.150887    4.573154   -0.175441
S          1.150887   -4.573154    0.175441

(5c', original, C1, NImag = 0, SCF Done = -681.253752638 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 0.001498 0.001800 YES
 RMS Displacement     0.000357 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.089517 (Hartree/Particle)
 Thermal correction to Energy=                           0.095910
 Thermal correction to Enthalpy=                         0.096854
 Thermal correction to Gibbs Free Energy=                0.058325
 Sum of electronic and zero-point Energies=           -682.222075
 Sum of electronic and thermal Energies=              -682.215682
 Sum of electronic and thermal Enthalpies=            -682.214738
 Sum of electronic and thermal Free Energies=         -682.253267
 
XYZ coordinates of optimized structure:
O         -0.063977    2.133269    0.062368
N         -1.708581    0.479728    0.004859
C         -1.834280   -0.962954   -0.200649
C         -0.443179   -1.483122    0.229925
C         -0.415843    0.957340    0.043425
C          0.468903   -0.286929    0.067027
H         -2.648194   -1.375273    0.413115
H         -2.475560    1.130185   -0.134553
H         -2.034139   -1.200577   -1.259706
H         -0.458257   -1.754057    1.300228
H         -0.097156   -2.354678   -0.341964
S          2.095724   -0.263491   -0.084278

(6a (Cs), original, CS, NImag = 0, SCF Done = -337.603792334 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000122 0.000450 YES
 RMS Force            0.000035 0.000300 YES
 Maximum Displacement 0.000451 0.001800 YES
 RMS Displacement     0.000143 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.080101 (Hartree/Particle)
 Thermal correction to Energy=                           0.085726
 Thermal correction to Enthalpy=                         0.086670
 Thermal correction to Gibbs Free Energy=                0.050702
 Sum of electronic and zero-point Energies=           -338.584696
 Sum of electronic and thermal Energies=              -338.579071
 Sum of electronic and thermal Enthalpies=            -338.578127
 Sum of electronic and thermal Free Energies=         -338.614095
 
XYZ coordinates of optimized structure:
O         -2.321338    0.616705   -0.000000
N         -0.000000    0.934746    0.000000
N          2.337003    0.612828    0.000000
C         -1.174952    0.181657   -0.000000
C         -0.720140   -1.251602   -0.000000
C          1.139747    0.127192    0.000000
C          0.637665   -1.276938    0.000000
H         -1.418033   -2.089063   -0.000000
H          3.011425   -0.161565    0.000000
H          1.297114   -2.146418    0.000000
H          0.027260    1.948529    0.000000

(6a dimer (C2h), original, C2H, NImag = 0, SCF Done = -675.219439371 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000016 0.000450 YES
 RMS Force            0.000005 0.000300 YES
 Maximum Displacement 0.000741 0.001800 YES
 RMS Displacement     0.000217 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.162126 (Hartree/Particle)
 Thermal correction to Energy=                           0.174746
 Thermal correction to Enthalpy=                         0.175690
 Thermal correction to Gibbs Free Energy=                0.121239
 Sum of electronic and zero-point Energies=           -677.190159
 Sum of electronic and thermal Energies=              -677.177539
 Sum of electronic and thermal Enthalpies=            -677.176595
 Sum of electronic and thermal Free Energies=         -677.231046
 
XYZ coordinates of optimized structure:
O         -1.707810    0.730607    0.000000
O          1.707810   -0.730607    0.000000
N         -2.095284   -3.415312    0.000000
N         -0.378713   -1.793180    0.000000
N          2.095284    3.415312    0.000000
N          0.378713    1.793180    0.000000
C         -1.471674    3.171061    0.000000
C         -1.000395    1.746563    0.000000
C         -0.838331   -3.114819    0.000000
C         -0.378713    3.977085    0.000000
C          1.471674   -3.171061    0.000000
C          1.000395   -1.746563    0.000000
C          0.838331    3.114819    0.000000
C          0.378713   -3.977085    0.000000
H         -2.526477    3.444723    0.000000
H         -2.189236   -4.438493    0.000000
H         -0.977857   -0.953135    0.000000
H         -0.341232    5.067478    0.000000
H          2.526477   -3.444723    0.000000
H          2.189236    4.438493    0.000000
H          0.977857    0.953135    0.000000
H          0.341232   -5.067478    0.000000

(6a', original, C1, NImag = 0, SCF Done = -338.797157765 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000015 0.000450 YES
 RMS Force            0.000003 0.000300 YES
 Maximum Displacement 0.001316 0.001800 YES
 RMS Displacement     0.000442 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.104046 (Hartree/Particle)
 Thermal correction to Energy=                           0.110258
 Thermal correction to Enthalpy=                         0.111202
 Thermal correction to Gibbs Free Energy=                0.073059
 Sum of electronic and zero-point Energies=           -339.777626
 Sum of electronic and thermal Energies=              -339.771414
 Sum of electronic and thermal Enthalpies=            -339.770470
 Sum of electronic and thermal Free Energies=         -339.808613
 
XYZ coordinates of optimized structure:
O         -2.322919    0.686618    0.014040
N         -0.014073    0.958204    0.015697
N          2.318053    0.765655   -0.034178
C         -1.191507    0.219194   -0.000400
C         -0.792067   -1.256601   -0.056702
C          1.160092    0.203842    0.003303
C          0.747043   -1.266860    0.058810
H         -1.303712   -1.796409    0.752389
H         -1.152255   -1.666429   -1.012425
H         -0.005292    1.974820    0.015455
H          3.046999    0.043757   -0.032873
H          1.240647   -1.822565   -0.751590
H          1.087734   -1.690583    1.016021

(6a' dimer (C2), original, C2, NImag = 0, SCF Done = -677.606412622 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 0.000080 0.001800 YES
 RMS Displacement     0.000022 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.209803 (Hartree/Particle)
 Thermal correction to Energy=                           0.223751
 Thermal correction to Enthalpy=                         0.224695
 Thermal correction to Gibbs Free Energy=                0.165372
 Sum of electronic and zero-point Energies=           -679.576232
 Sum of electronic and thermal Energies=              -679.562284
 Sum of electronic and thermal Enthalpies=            -679.561339
 Sum of electronic and thermal Free Energies=         -679.620662
 
XYZ coordinates of optimized structure:
O         -1.667644    0.728027   -0.010967
O          1.667644   -0.728027   -0.010967
N         -1.069356   -1.517197    0.004464
N         -0.962272   -3.858823   -0.019455
N          1.069356    1.517197    0.004464
N          0.962272    3.858823   -0.019455
C         -3.375438   -1.047249   -0.038544
C         -3.182247   -2.573629    0.062736
C         -1.961781   -0.472983   -0.009892
C         -1.667644   -2.782341    0.008399
C          3.375438    1.047249   -0.038544
C          3.182247    2.573629    0.062736
C          1.961781    0.472983   -0.009892
C          1.667644    2.782341    0.008399
H         -3.953953   -0.612907    0.789167
H         -3.851820   -0.732077   -0.979196
H         -3.662596   -3.126863   -0.757326
H         -3.561842   -2.979389    1.012865
H         -1.589424   -4.671320   -0.007879
H         -0.046464   -1.363218   -0.001148
H          3.953953    0.612907    0.789167
H          3.851820    0.732077   -0.979196
H          3.662596    3.126863   -0.757326
H          3.561842    2.979389    1.012865
H          1.589424    4.671320   -0.007879
H          0.046464    1.363218   -0.001148

(6a' dimer (Ci), original, CI, NImag = 0, SCF Done = -677.606404401 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 0.006842 0.001800 NO
 RMS Displacement     0.001905 0.001200 NO

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.209822 (Hartree/Particle)
 Thermal correction to Energy=                           0.223753
 Thermal correction to Enthalpy=                         0.224697
 Thermal correction to Gibbs Free Energy=                0.164936
 Sum of electronic and zero-point Energies=           -679.576213
 Sum of electronic and thermal Energies=              -679.562283
 Sum of electronic and thermal Enthalpies=            -679.561338
 Sum of electronic and thermal Free Energies=         -679.621099
 
XYZ coordinates of optimized structure:
O         -0.671578    1.691210   -0.010304
O          0.671578   -1.691210    0.010304
N         -3.400555   -2.062389   -0.013172
N         -1.827607   -0.324358    0.010404
N          3.400555    2.062389    0.013172
N          1.827607    0.324358   -0.010404
C         -4.071545    0.413520    0.068284
C         -3.143315   -0.801349    0.014076
C         -3.134243    1.632749   -0.042472
C         -1.726060    1.045453   -0.008537
C          4.071545   -0.413520   -0.068284
C          3.143315    0.801349   -0.014076
C          3.134243   -1.632749    0.042472
C          1.726060   -1.045453    0.008537
H         -4.807164    0.355832   -0.747054
H         -4.620922    0.396541    1.021942
H         -4.417998   -2.197601   -0.001709
H         -3.250086    2.183352   -0.988317
H         -3.239923    2.355913    0.778630
H         -0.992860   -0.935284    0.007314
H          4.807164   -0.355832    0.747054
H          4.620922   -0.396541   -1.021942
H          4.417998    2.197601    0.001709
H          3.250086   -2.183352    0.988317
H          3.239923   -2.355913   -0.778630
H          0.992860    0.935284   -0.007314

(6b (C2v), original, C2V, NImag = 0, SCF Done = -357.453758460 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000098 0.000450 YES
 RMS Force            0.000032 0.000300 YES
 Maximum Displacement 0.000418 0.001800 YES
 RMS Displacement     0.000125 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.067779 (Hartree/Particle)
 Thermal correction to Energy=                           0.073266
 Thermal correction to Enthalpy=                         0.074210
 Thermal correction to Gibbs Free Energy=                0.039090
 Sum of electronic and zero-point Energies=           -358.461431
 Sum of electronic and thermal Energies=              -358.455944
 Sum of electronic and thermal Enthalpies=            -358.455000
 Sum of electronic and thermal Free Energies=         -358.490120
 
XYZ coordinates of optimized structure:
O         -0.000000   -2.312471    0.565632
O         -0.000000    2.312471    0.565632
N         -0.000000    0.000000    0.942205
C         -0.000000   -1.159926    0.156096
C         -0.000000   -0.677703   -1.270162
C         -0.000000    1.159926    0.156096
C         -0.000000    0.677703   -1.270162
H         -0.000000   -1.364765   -2.116664
H         -0.000000    1.364765   -2.116664
H         -0.000000    0.000000    1.956570

(6b dimer (C2h), original, C2H, NImag = 0, SCF Done = -714.920440747 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000012 0.000450 YES
 RMS Force            0.000004 0.000300 YES
 Maximum Displacement 0.000443 0.001800 YES
 RMS Displacement     0.000127 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.137528 (Hartree/Particle)
 Thermal correction to Energy=                           0.149913
 Thermal correction to Enthalpy=                         0.150857
 Thermal correction to Gibbs Free Energy=                0.096756
 Sum of electronic and zero-point Energies=           -716.942846
 Sum of electronic and thermal Energies=              -716.930460
 Sum of electronic and thermal Enthalpies=            -716.929516
 Sum of electronic and thermal Free Energies=         -716.983617
 
XYZ coordinates of optimized structure:
O         -2.017121   -3.483982    0.000000
O         -1.705771    0.749160    0.000000
O          2.017121    3.483982    0.000000
O          1.705771   -0.749160    0.000000
N         -0.384771   -1.800591    0.000000
N          0.384771    1.800591    0.000000
C         -1.473572    3.187643    0.000000
C         -0.999468    1.760901    0.000000
C         -0.848379   -3.127051    0.000000
C         -0.384771    3.993997    0.000000
C          1.473572   -3.187643    0.000000
C          0.999468   -1.760901    0.000000
C          0.848379    3.127051    0.000000
C          0.384771   -3.993997    0.000000
H         -2.530601    3.452892    0.000000
H         -0.979241   -0.959475    0.000000
H         -0.333927    5.082835    0.000000
H          2.530601   -3.452892    0.000000
H          0.979241    0.959475    0.000000
H          0.333927   -5.082835    0.000000

(6b' (C2v), original, C2V, NImag = 0, SCF Done = -358.650786170 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000124 0.000450 YES
 RMS Force            0.000027 0.000300 YES
 Maximum Displacement 0.000346 0.001800 YES
 RMS Displacement     0.000104 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.091725 (Hartree/Particle)
 Thermal correction to Energy=                           0.097750
 Thermal correction to Enthalpy=                         0.098694
 Thermal correction to Gibbs Free Energy=                0.061759
 Sum of electronic and zero-point Energies=           -359.658842
 Sum of electronic and thermal Energies=              -359.652818
 Sum of electronic and thermal Enthalpies=            -359.651873
 Sum of electronic and thermal Free Energies=         -359.688808
 
XYZ coordinates of optimized structure:
O         -0.000000   -2.308161    0.676693
O         -0.000000    2.308161    0.676693
N         -0.000000    0.000000    0.964343
C         -0.000000   -1.178262    0.211604
C         -0.000000   -0.770651   -1.261471
C         -0.000000    1.178262    0.211604
C         -0.000000    0.770651   -1.261471
H         -0.887559   -1.209509   -1.740124
H         -0.887559    1.209509   -1.740124
H         -0.000000    0.000000    1.981420
H          0.887559   -1.209509   -1.740124
H          0.887559    1.209509   -1.740124

(6b' dimer (C2h), original, C2H, NImag = 0, SCF Done = -717.315424212 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000013 0.000450 YES
 RMS Force            0.000002 0.000300 YES
 Maximum Displacement 0.000150 0.001800 YES
 RMS Displacement     0.000044 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.185278 (Hartree/Particle)
 Thermal correction to Energy=                           0.198802
 Thermal correction to Enthalpy=                         0.199746
 Thermal correction to Gibbs Free Energy=                0.142235
 Sum of electronic and zero-point Energies=           -719.339250
 Sum of electronic and thermal Energies=              -719.325727
 Sum of electronic and thermal Enthalpies=            -719.324782
 Sum of electronic and thermal Free Energies=         -719.382293
 
XYZ coordinates of optimized structure:
O         -1.672984    0.731765    0.000000
O         -1.070195   -3.841200    0.000000
O          1.672984   -0.731765    0.000000
O          1.070195    3.841200    0.000000
N         -1.070195   -1.512340    0.000000
N          1.070195    1.512340    0.000000
C         -3.382234   -1.041399    0.000000
C         -3.187872   -2.568362    0.000000
C         -1.970409   -0.466100    0.000000
C         -1.672797   -2.779908    0.000000
C          3.382234    1.041399    0.000000
C          3.187872    2.568362    0.000000
C          1.970409    0.466100    0.000000
C          1.672797    2.779908    0.000000
H         -3.910401   -0.662336   -0.887161
H         -3.910401   -0.662336    0.887161
H         -3.606379   -3.064534   -0.887581
H         -3.606379   -3.064534    0.887581
H         -0.047672   -1.356998    0.000000
H          3.910401    0.662336   -0.887161
H          3.910401    0.662336    0.887161
H          3.606379    3.064534   -0.887581
H          3.606379    3.064534    0.887581
H          0.047672    1.356998    0.000000

(6c (Cs), original, CS, NImag = 0, SCF Done = -680.097891350 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000151 0.000450 YES
 RMS Force            0.000032 0.000300 YES
 Maximum Displacement 0.000355 0.001800 YES
 RMS Displacement     0.000102 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.065755 (Hartree/Particle)
 Thermal correction to Energy=                           0.071542
 Thermal correction to Enthalpy=                         0.072487
 Thermal correction to Gibbs Free Energy=                0.035503
 Sum of electronic and zero-point Energies=           -681.059471
 Sum of electronic and thermal Energies=              -681.053684
 Sum of electronic and thermal Enthalpies=            -681.052739
 Sum of electronic and thermal Free Energies=         -681.089723
 
XYZ coordinates of optimized structure:
O         -0.633677   -2.705228   -0.000000
N         -0.843714   -0.369988   -0.000000
C         -0.132496   -1.588517   -0.000000
C         -0.000000    0.724360    0.000000
C          1.380469    0.166610    0.000000
C          1.311868   -1.191912   -0.000000
H         -1.856945   -0.305562   -0.000000
H          2.262175    0.807843    0.000000
H          2.123853   -1.919106   -0.000000
S         -0.432045    2.311583    0.000000

(6c dimer (C2h), original, C2H, NImag = 0, SCF Done = -1360.20747506 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000023 0.000450 YES
 RMS Force            0.000007 0.000300 YES
 Maximum Displacement 0.001207 0.001800 YES
 RMS Displacement     0.000349 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.133333 (Hartree/Particle)
 Thermal correction to Energy=                           0.146416
 Thermal correction to Enthalpy=                         0.147360
 Thermal correction to Gibbs Free Energy=                0.090773
 Sum of electronic and zero-point Energies=          -1362.140000
 Sum of electronic and thermal Energies=             -1362.126917
 Sum of electronic and thermal Enthalpies=           -1362.125973
 Sum of electronic and thermal Free Energies=        -1362.182560
 
XYZ coordinates of optimized structure:
O         -1.698982    0.750196    0.000000
O          1.698982   -0.750196    0.000000
N         -1.057861   -1.502516    0.000000
N          1.057861    1.502516   -0.000000
C         -3.330911   -1.084959    0.000000
C         -3.158295   -2.434512    0.000000
C         -1.976253   -0.453859    0.000000
C         -1.698982   -2.730546    0.000000
C          3.330911    1.084959   -0.000000
C          3.158295    2.434512   -0.000000
C          1.976253    0.453859    0.000000
C          1.698982    2.730546   -0.000000
H         -4.255421   -0.508301    0.000000
H         -3.910983   -3.223034    0.000000
H         -0.036173   -1.361629    0.000000
H          4.255421    0.508301    0.000000
H          3.910983    3.223034   -0.000000
H          0.036173    1.361629   -0.000000
S         -0.993331   -4.215431    0.000000
S          0.993331    4.215431   -0.000000

(6c' (Cs), original, CS, NImag = 0, SCF Done = -681.292108077 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000163 0.000450 YES
 RMS Force            0.000023 0.000300 YES
 Maximum Displacement 0.000264 0.001800 YES
 RMS Displacement     0.000077 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.089543 (Hartree/Particle)
 Thermal correction to Energy=                           0.095963
 Thermal correction to Enthalpy=                         0.096908
 Thermal correction to Gibbs Free Energy=                0.057064
 Sum of electronic and zero-point Energies=           -682.252252
 Sum of electronic and thermal Energies=              -682.245832
 Sum of electronic and thermal Enthalpies=            -682.244888
 Sum of electronic and thermal Free Energies=         -682.284732
 
XYZ coordinates of optimized structure:
O         -0.852138   -2.636224    0.000000
N         -0.860080   -0.309815    0.000000
C         -0.247124   -1.576254    0.000000
C          1.419051    0.201482    0.000000
C          1.258697   -1.332605    0.000000
C          0.000000    0.767098    0.000000
H         -1.872133   -0.196764    0.000000
H          1.947689    0.582269   -0.886069
H          1.947689    0.582269    0.886069
H          1.688263   -1.819217   -0.888092
H          1.688263   -1.819217    0.888092
S         -0.446616    2.348177    0.000000

(6c' dimer (C2h), original, C2H, NImag = 0, SCF Done = -1362.59631585 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000013 0.000450 YES
 RMS Force            0.000003 0.000300 YES
 Maximum Displacement 0.000412 0.001800 YES
 RMS Displacement     0.000109 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.180781 (Hartree/Particle)
 Thermal correction to Energy=                           0.195191
 Thermal correction to Enthalpy=                         0.196135
 Thermal correction to Gibbs Free Energy=                0.134302
 Sum of electronic and zero-point Energies=          -1364.525771
 Sum of electronic and thermal Energies=             -1364.511361
 Sum of electronic and thermal Enthalpies=           -1364.510416
 Sum of electronic and thermal Free Energies=        -1364.572249
 
XYZ coordinates of optimized structure:
O         -1.661044    0.724439    0.000000
O          1.661044   -0.724439    0.000000
N         -1.076311   -1.524760    0.000000
N          1.076311    1.524760    0.000000
C         -3.383205   -1.045793    0.000000
C         -3.175550   -2.572880    0.000000
C         -1.976097   -0.467236    0.000000
C         -1.661044   -2.778637    0.000000
C          3.383205    1.045793    0.000000
C          3.175550    2.572880    0.000000
C          1.976097    0.467236    0.000000
C          1.661044    2.778637    0.000000
H         -3.914045   -0.670767   -0.887679
H         -3.914045   -0.670767    0.887679
H         -3.598506   -3.068013   -0.886179
H         -3.598506   -3.068013    0.886179
H         -0.054132   -1.366029    0.000000
H          3.914045    0.670767   -0.887679
H          3.914045    0.670767    0.887679
H          3.598506    3.068013   -0.886179
H          3.598506    3.068013    0.886179
H          0.054132    1.366029    0.000000
S         -0.853410   -4.207295    0.000000
S          0.853410    4.207295    0.000000

(7a (Cs), original, CS, NImag = 0, SCF Done = -317.735722452 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000161 0.000450 YES
 RMS Force            0.000031 0.000300 YES
 Maximum Displacement 0.000700 0.001800 YES
 RMS Displacement     0.000185 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.091462 (Hartree/Particle)
 Thermal correction to Energy=                           0.097822
 Thermal correction to Enthalpy=                         0.098766
 Thermal correction to Gibbs Free Energy=                0.061461
 Sum of electronic and zero-point Energies=           -318.690242
 Sum of electronic and thermal Energies=              -318.683882
 Sum of electronic and thermal Enthalpies=            -318.682938
 Sum of electronic and thermal Free Energies=         -318.720243
 
XYZ coordinates of optimized structure:
N         -1.850390   -0.842095    0.000000
N         -0.823096    1.839221   -0.000000
N          1.312709    0.788995   -0.000000
C         -0.570695   -0.637558    0.000000
C          1.677946   -0.599037   -0.000000
C          0.631566   -1.483465    0.000000
C          0.000000    0.771650   -0.000000
H         -2.049296   -1.851948    0.000000
H         -1.822794    1.677292   -0.000000
H         -0.448180    2.778136   -0.000000
H          2.741938   -0.844466   -0.000000
H          0.670869   -2.571402    0.000000

(7a dimer (C2h), original, C2H, NImag = 0, SCF Done = -635.485955685 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000178 0.000450 YES
 RMS Force            0.000053 0.000300 YES
 Maximum Displacement 0.000712 0.001800 YES
 RMS Displacement     0.000358 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.185907 (Hartree/Particle)
 Thermal correction to Energy=                           0.199060
 Thermal correction to Enthalpy=                         0.200004
 Thermal correction to Gibbs Free Energy=                0.145116
 Sum of electronic and zero-point Energies=           -637.408389
 Sum of electronic and thermal Energies=              -637.395237
 Sum of electronic and thermal Enthalpies=            -637.394293
 Sum of electronic and thermal Free Energies=         -637.449181
 
XYZ coordinates of optimized structure:
N         -4.007779   -1.815977    0.000000
N         -1.645110    0.848182    0.000000
N         -1.154759   -1.482405    0.000000
N          4.007779    1.815977    0.000000
N          1.645110   -0.848182    0.000000
N          1.154759    1.482405    0.000000
C         -4.007779    0.745758    0.000000
C         -3.490987   -0.626589    0.000000
C         -2.889648    1.540781    0.000000
C         -1.979591   -0.437020    0.000000
C          4.007779   -0.745758    0.000000
C          3.490987    0.626589    0.000000
C          2.889648   -1.540781    0.000000
C          1.979591    0.437020    0.000000
H         -5.050401    1.058377    0.000000
H         -5.035222   -1.756919    0.000000
H         -2.869690    2.632927    0.000000
H         -1.592409   -2.398774    0.000000
H         -0.120912   -1.359747    0.000000
H          5.050401   -1.058377    0.000000
H          5.035222    1.756919    0.000000
H          2.869690   -2.632927    0.000000
H          1.592409    2.398774    0.000000
H          0.120912    1.359747    0.000000

(7a' dimer (C2), original, C1, NImag = 0, SCF Done = -637.859493424 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000002 0.000450 YES
 RMS Force            0.000000 0.000300 YES
 Maximum Displacement 0.004262 0.001800 NO
 RMS Displacement     0.001029 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.232840 (Hartree/Particle)
 Thermal correction to Energy=                           0.247816
 Thermal correction to Enthalpy=                         0.248760
 Thermal correction to Gibbs Free Energy=                0.185250
 Sum of electronic and zero-point Energies=           -639.788643
 Sum of electronic and thermal Energies=              -639.773667
 Sum of electronic and thermal Enthalpies=            -639.772723
 Sum of electronic and thermal Free Energies=         -639.836233
 
XYZ coordinates of optimized structure:
N         -4.070173   -1.678295   -0.027223
N         -1.658498    0.923587    0.017228
N         -1.246750   -1.417389    0.036575
N          4.070166    1.678295    0.027436
N          1.658501   -0.923590   -0.017330
N          1.246752    1.417385   -0.036855
C         -4.112813    0.896414    0.014075
C         -3.530888   -0.504328   -0.002120
C         -2.850284    1.799102   -0.009883
C         -2.045862   -0.330984    0.017549
C          4.112814   -0.896411   -0.014038
C          3.530886    0.504329    0.002191
C          2.850288   -1.799098    0.010012
C          2.045863    0.330982   -0.017660
H         -5.096096   -1.602627   -0.040003
H         -4.767163    1.054577   -0.857262
H         -4.715494    1.044402    0.924143
H         -2.814490    2.478671    0.857042
H         -2.812939    2.423796   -0.917590
H         -1.711002   -2.317034    0.006050
H         -0.218797   -1.333690    0.014486
H          5.096088    1.602629    0.040341
H          4.767263   -1.054584    0.857221
H          4.715390   -1.044388   -0.924178
H          2.814542   -2.478837   -0.856782
H          2.812894   -2.423615    0.917840
H          1.710999    2.317027   -0.006173
H          0.218799    1.333685   -0.014710

(7a' dimer (Ci), original, CI, NImag = 0, SCF Done = -637.859492264 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 0.004634 0.001800 NO
 RMS Displacement     0.001291 0.001200 NO

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.232848 (Hartree/Particle)
 Thermal correction to Energy=                           0.247816
 Thermal correction to Enthalpy=                         0.248761
 Thermal correction to Gibbs Free Energy=                0.185438
 Sum of electronic and zero-point Energies=           -639.788634
 Sum of electronic and thermal Energies=              -639.773666
 Sum of electronic and thermal Enthalpies=            -639.772722
 Sum of electronic and thermal Free Energies=         -639.836045
 
XYZ coordinates of optimized structure:
N         -1.678248    4.070039    0.036143
N         -1.417555    1.246716   -0.035874
N         -0.923468   -1.658478    0.020779
N          1.678248   -4.070039   -0.036143
N          1.417555   -1.246716    0.035874
N          0.923468    1.658478   -0.020779
C         -1.798988   -2.850251   -0.007228
C         -0.896266   -4.112743    0.016476
C         -0.504397    3.530815    0.005056
C         -0.331105    2.045825   -0.017604
C          1.798988    2.850251    0.007228
C          0.896266    4.112743   -0.016476
C          0.504397   -3.530815   -0.005056
C          0.331105   -2.045825    0.017604
H         -2.479077   -2.814816    0.859275
H         -2.423121   -2.812557   -0.915332
H         -2.317041    1.710898    0.000180
H         -1.602527    5.095942    0.050360
H         -1.333728    0.218803   -0.012302
H         -1.057324   -4.769517   -0.852481
H         -1.041245   -4.712847    0.928757
H          2.479077    2.814816   -0.859275
H          2.423121    2.812557    0.915332
H          2.317041   -1.710898   -0.000180
H          1.602527   -5.095942   -0.050360
H          1.333728   -0.218803    0.012302
H          1.057324    4.769517    0.852481
H          1.041245    4.712847   -0.928757

(7a', original, C1, NImag = 0, SCF Done = -318.924731053 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000013 0.000450 YES
 RMS Force            0.000002 0.000300 YES
 Maximum Displacement 0.000948 0.001800 YES
 RMS Displacement     0.000299 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.115659 (Hartree/Particle)
 Thermal correction to Energy=                           0.122253
 Thermal correction to Enthalpy=                         0.123197
 Thermal correction to Gibbs Free Energy=                0.085075
 Sum of electronic and zero-point Energies=           -319.882806
 Sum of electronic and thermal Energies=              -319.876212
 Sum of electronic and thermal Enthalpies=            -319.875268
 Sum of electronic and thermal Free Energies=         -319.913391
 
XYZ coordinates of optimized structure:
N         -0.504264   -1.418450   -0.026859
N          1.834662   -0.996973    0.095225
N          1.099151    1.744140   -0.068435
C         -1.737107   -0.597974   -0.059843
C         -1.332953    0.894522    0.084921
C          0.521701   -0.614942    0.015730
C          0.181335    0.837436    0.010116
H         -2.404748   -0.931854    0.749577
H         -2.256351   -0.789055   -1.013262
H         -1.749159    1.539590   -0.703792
H         -1.636160    1.307361    1.060783
H          2.507479   -0.275994   -0.145115
H          2.055686   -1.948194   -0.173869
H          0.678552    2.682869   -0.079382

(7b (Cs), original, CS, NImag = 0, SCF Done = -337.576270932 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000110 0.000450 YES
 RMS Force            0.000030 0.000300 YES
 Maximum Displacement 0.000509 0.001800 YES
 RMS Displacement     0.000153 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.079232 (Hartree/Particle)
 Thermal correction to Energy=                           0.085342
 Thermal correction to Enthalpy=                         0.086286
 Thermal correction to Gibbs Free Energy=                0.049592
 Sum of electronic and zero-point Energies=           -338.557656
 Sum of electronic and thermal Energies=              -338.551547
 Sum of electronic and thermal Enthalpies=            -338.550603
 Sum of electronic and thermal Free Energies=         -338.587296
 
XYZ coordinates of optimized structure:
O         -1.798841   -0.911855    0.000000
N         -0.832329    1.831409    0.000000
N          1.307938    0.783463    0.000000
C         -0.595930   -0.657773    0.000000
C          1.653738   -0.616219    0.000000
C          0.610002   -1.501516    0.000000
C          0.000000    0.777037    0.000000
H         -1.830432    1.656841    0.000000
H         -0.476143    2.778569    0.000000
H          2.717006   -0.865441    0.000000
H          0.644161   -2.588408    0.000000

(7b dimer (C2h), original, C2H, NImag = 0, SCF Done = -675.167804818 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000113 0.000450 YES
 RMS Force            0.000028 0.000300 YES
 Maximum Displacement 0.000800 0.001800 YES
 RMS Displacement     0.000261 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.161160 (Hartree/Particle)
 Thermal correction to Energy=                           0.174022
 Thermal correction to Enthalpy=                         0.174967
 Thermal correction to Gibbs Free Energy=                0.120744
 Sum of electronic and zero-point Energies=           -677.144879
 Sum of electronic and thermal Energies=              -677.132016
 Sum of electronic and thermal Enthalpies=            -677.131072
 Sum of electronic and thermal Free Energies=         -677.185294
 
XYZ coordinates of optimized structure:
O         -4.018125   -1.791865    0.000000
O          4.018125    1.791865    0.000000
N         -1.641870    0.834074    0.000000
N         -1.128960   -1.495401    0.000000
N          1.641870   -0.834074    0.000000
N          1.128960    1.495401    0.000000
C         -4.018125    0.686837    0.000000
C         -3.489330   -0.680838    0.000000
C         -2.908519    1.493422    0.000000
C         -1.950156   -0.454388    0.000000
C          4.018125   -0.686837    0.000000
C          3.489330    0.680838    0.000000
C          2.908519   -1.493422    0.000000
C          1.950156    0.454388    0.000000
H         -5.064114    0.983640    0.000000
H         -2.907929    2.585972    0.000000
H         -1.569272   -2.411632    0.000000
H         -0.091291   -1.376389    0.000000
H          5.064114   -0.983640    0.000000
H          2.907929   -2.585972    0.000000
H          1.569272    2.411632    0.000000
H          0.091291    1.376389    0.000000

(7b' dimer (C2h), original, C2H, NImag = 0, SCF Done = -677.546436686 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000226 0.000450 YES
 RMS Force            0.000062 0.000300 YES
 Maximum Displacement 0.001118 0.001800 YES
 RMS Displacement     0.000436 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.207719 (Hartree/Particle)
 Thermal correction to Energy=                           0.222355
 Thermal correction to Enthalpy=                         0.223299
 Thermal correction to Gibbs Free Energy=                0.163296
 Sum of electronic and zero-point Energies=           -679.533068
 Sum of electronic and thermal Energies=              -679.518432
 Sum of electronic and thermal Enthalpies=            -679.517488
 Sum of electronic and thermal Free Energies=         -679.577491
 
XYZ coordinates of optimized structure:
O         -1.710956   -4.065815    0.000000
O          1.710956    4.065815    0.000000
N         -1.459575   -1.198897    0.000000
N         -0.873907    1.682699    0.000000
N          1.459575    1.198897    0.000000
N          0.873907   -1.682699    0.000000
C         -1.710956    2.909076    0.000000
C         -0.773310    4.136972    0.000000
C         -0.613474   -3.516411    0.000000
C         -0.392800   -2.023098    0.000000
C          1.710956   -2.909076    0.000000
C          0.773310   -4.136972    0.000000
C          0.613474    3.516411    0.000000
C          0.392800    2.023098    0.000000
H         -2.372039   -1.638191    0.000000
H         -2.362887    2.886549   -0.887856
H         -2.362887    2.886549    0.887856
H         -1.353594   -0.172194    0.000000
H         -0.886387    4.775054   -0.889955
H         -0.886387    4.775054    0.889955
H          2.372039    1.638191    0.000000
H          2.362887   -2.886549   -0.887856
H          2.362887   -2.886549    0.887856
H          1.353594    0.172194    0.000000
H          0.886387   -4.775054   -0.889955
H          0.886387   -4.775054    0.889955

(7b', original, C1, NImag = 0, SCF Done = -338.768116322 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000006 0.000450 YES
 RMS Force            0.000002 0.000300 YES
 Maximum Displacement 0.000915 0.001800 YES
 RMS Displacement     0.000182 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.102931 (Hartree/Particle)
 Thermal correction to Energy=                           0.109490
 Thermal correction to Enthalpy=                         0.110435
 Thermal correction to Gibbs Free Energy=                0.072359
 Sum of electronic and zero-point Energies=           -339.754800
 Sum of electronic and thermal Energies=              -339.748240
 Sum of electronic and thermal Enthalpies=            -339.747296
 Sum of electronic and thermal Free Energies=         -339.785372
 
XYZ coordinates of optimized structure:
O          0.890981    1.834733   -0.033439
N         -0.409866   -1.433016   -0.021289
N          1.903364   -0.865901    0.074970
C         -1.694312   -0.686004   -0.022727
C         -1.384339    0.827294    0.035090
C          0.569278   -0.574137    0.008693
C          0.134643    0.868086    0.005854
H         -2.289492   -1.026335    0.838767
H         -2.248914   -0.961521   -0.933421
H         -1.787911    1.397958   -0.814857
H         -1.736522    1.307151    0.961777
H          2.534090   -0.107548   -0.160659
H          2.194790   -1.806583   -0.161315

(7c (Cs), original, CS, NImag = 0, SCF Done = -660.226673270 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000185 0.000450 YES
 RMS Force            0.000045 0.000300 YES
 Maximum Displacement 0.001177 0.001800 YES
 RMS Displacement     0.000303 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.077344 (Hartree/Particle)
 Thermal correction to Energy=                           0.083659
 Thermal correction to Enthalpy=                         0.084604
 Thermal correction to Gibbs Free Energy=                0.046830
 Sum of electronic and zero-point Energies=           -661.162567
 Sum of electronic and thermal Energies=              -661.156252
 Sum of electronic and thermal Enthalpies=            -661.155308
 Sum of electronic and thermal Free Energies=         -661.193081
 
XYZ coordinates of optimized structure:
N         -1.252094   -1.614471    0.000000
N          1.118128   -1.545158    0.000000
C         -0.069851   -0.978453    0.000000
C         -0.000000    0.557458    0.000000
C          2.014485   -0.441356    0.000000
C          1.424506    0.805967    0.000000
H         -2.102374   -1.060732    0.000000
H         -1.288323   -2.625896    0.000000
H          3.086789   -0.652340    0.000000
H          1.908587    1.780471    0.000000
S         -1.305110    1.563387    0.000000

(7c dimer (C2h), original, C2H, NImag = 0, SCF Done = -1320.46872726 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000177 0.000450 YES
 RMS Force            0.000035 0.000300 YES
 Maximum Displacement 0.001647 0.001800 YES
 RMS Displacement     0.000439 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.157090 (Hartree/Particle)
 Thermal correction to Energy=                           0.170452
 Thermal correction to Enthalpy=                         0.171396
 Thermal correction to Gibbs Free Energy=                0.115090
 Sum of electronic and zero-point Energies=          -1322.356976
 Sum of electronic and thermal Energies=             -1322.343615
 Sum of electronic and thermal Enthalpies=           -1322.342671
 Sum of electronic and thermal Free Energies=        -1322.398977
 
XYZ coordinates of optimized structure:
N         -1.213546    1.422517    0.000000
N         -1.159589   -1.403309    0.000000
N          1.213546   -1.422517    0.000000
N          1.159589    1.403309    0.000000
C         -2.085683   -2.461036    0.000000
C         -1.540201   -3.733590    0.000000
C         -0.113049   -3.544702    0.000000
C         -0.029921    2.014166    0.000000
C          2.085683    2.461036    0.000000
C          1.540201    3.733590    0.000000
C          0.113049    3.544702    0.000000
C          0.029921   -2.014166    0.000000
H         -3.151681   -2.218000    0.000000
H         -2.066957   -4.685532    0.000000
H         -2.022698    2.041975    0.000000
H         -1.299902    0.377256    0.000000
H          3.151681    2.218000    0.000000
H          2.066957    4.685532    0.000000
H          2.022698   -2.041975    0.000000
H          1.299902   -0.377256    0.000000
S         -1.159589    4.596622    0.000000
S          1.159589   -4.596622    0.000000

(7c' dimer (C2), original, C2, NImag = 0, SCF Done = -1322.83488081 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000002 0.000450 YES
 RMS Force            0.000001 0.000300 YES
 Maximum Displacement 0.006460 0.001800 NO
 RMS Displacement     0.001693 0.001200 NO

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.203341 (Hartree/Particle)
 Thermal correction to Energy=                           0.218693
 Thermal correction to Enthalpy=                         0.219637
 Thermal correction to Gibbs Free Energy=                0.155825
 Sum of electronic and zero-point Energies=          -1324.733587
 Sum of electronic and thermal Energies=             -1324.718235
 Sum of electronic and thermal Enthalpies=           -1324.717291
 Sum of electronic and thermal Free Energies=        -1324.781104
 
XYZ coordinates of optimized structure:
N         -1.224331    1.444390   -0.064573
N         -1.145087   -1.496854   -0.013265
N          1.224331   -1.444390   -0.064573
N          1.145087    1.496854   -0.013265
C         -2.199346   -2.526386    0.046948
C         -1.509656   -3.909725   -0.033603
C         -0.037051   -3.572637   -0.003015
C         -0.037051    2.082667   -0.028940
C          2.199346    2.526386    0.046948
C          1.509656    3.909725   -0.033603
C          0.037051   -2.082667   -0.028940
C          0.037051    3.572637   -0.003015
H         -2.907786   -2.363031   -0.781452
H         -2.761213   -2.404442    0.988483
H         -2.056692    2.021996   -0.049991
H         -1.771467   -4.584952    0.795389
H         -1.741338   -4.437100   -0.973667
H         -1.278546    0.414044   -0.045499
H          2.907786    2.363031   -0.781452
H          2.761213    2.404442    0.988483
H          2.056692   -2.021996   -0.049991
H          1.771467    4.584952    0.795389
H          1.741338    4.437100   -0.973667
H          1.278546   -0.414044   -0.045499
S         -1.253815    4.588187    0.045204
S          1.253815   -4.588187    0.045204

(7c' dimer (Ci), original, CI, NImag = 0, SCF Done = -1322.83488404 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000004 0.000450 YES
 RMS Force            0.000002 0.000300 YES
 Maximum Displacement 0.000874 0.001800 YES
 RMS Displacement     0.000275 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.203326 (Hartree/Particle)
 Thermal correction to Energy=                           0.218692
 Thermal correction to Enthalpy=                         0.219636
 Thermal correction to Gibbs Free Energy=                0.154957
 Sum of electronic and zero-point Energies=          -1324.733600
 Sum of electronic and thermal Energies=             -1324.718235
 Sum of electronic and thermal Enthalpies=           -1324.717291
 Sum of electronic and thermal Free Energies=        -1324.781969
 
XYZ coordinates of optimized structure:
N         -1.499864   -1.141432   -0.009460
N         -1.441071    1.227996   -0.051727
N          1.499864    1.141432    0.009460
N          1.441071   -1.227996    0.051727
C         -3.913660   -1.499873   -0.046277
C         -3.572870   -0.028164   -0.011891
C         -2.532366   -2.193501    0.036129
C         -2.082589    0.042213   -0.025460
C          3.913660    1.499873    0.046277
C          3.572870    0.028164    0.011891
C          2.532366    2.193501   -0.036129
C          2.082589   -0.042213    0.025460
H         -4.590210   -1.760915    0.781954
H         -4.441175   -1.728944   -0.986820
H         -2.416749   -2.764004    0.973222
H         -2.366202   -2.895009   -0.797640
H         -2.016622    2.061764   -0.036148
H         -0.410718    1.279448   -0.026565
H          4.590210    1.760915   -0.781954
H          4.441175    1.728944    0.986820
H          2.416749    2.764004   -0.973222
H          2.366202    2.895009    0.797640
H          2.016622   -2.061764    0.036148
H          0.410718   -1.279448    0.026565
S         -4.585471    1.265279    0.029156
S          4.585471   -1.265279   -0.029156

(7c', original, C1, NImag = 0, SCF Done = -661.412852331 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000006 0.000450 YES
 RMS Force            0.000001 0.000300 YES
 Maximum Displacement 0.000332 0.001800 YES
 RMS Displacement     0.000079 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.100890 (Hartree/Particle)
 Thermal correction to Energy=                           0.107689
 Thermal correction to Enthalpy=                         0.108633
 Thermal correction to Gibbs Free Energy=                0.069350
 Sum of electronic and zero-point Energies=           -662.354992
 Sum of electronic and thermal Energies=              -662.348192
 Sum of electronic and thermal Enthalpies=            -662.347248
 Sum of electronic and thermal Free Energies=         -662.386531
 
XYZ coordinates of optimized structure:
N         -0.172786    2.093194    0.101703
N          1.725578    0.679096   -0.043350
C         -0.377506   -0.382057    0.031791
C          1.986965   -0.773508   -0.074846
C          0.632810   -1.504217    0.101111
C          0.429879    0.867772    0.019581
H         -1.162895    2.115684   -0.121119
H          2.710257   -1.019932    0.718507
H          2.461899   -1.019480   -1.039371
H          0.554118   -1.993308    1.086806
H          0.429283   -2.268345   -0.664071
H          0.383996    2.896511   -0.164480
S         -2.017443   -0.460319   -0.043160

(8a, original, C1, NImag = 0, SCF Done = -317.748849811 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 0.000374 0.001800 YES
 RMS Displacement     0.000075 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.091839 (Hartree/Particle)
 Thermal correction to Energy=                           0.097940
 Thermal correction to Enthalpy=                         0.098884
 Thermal correction to Gibbs Free Energy=                0.062263
 Sum of electronic and zero-point Energies=           -318.702864
 Sum of electronic and thermal Energies=              -318.696763
 Sum of electronic and thermal Enthalpies=            -318.695818
 Sum of electronic and thermal Free Energies=         -318.732439
 
XYZ coordinates of optimized structure:
N         -2.399607   -0.568532    0.002897
N         -0.011604   -0.996248    0.002257
N          2.301982   -0.533967   -0.043897
C         -1.168724   -0.169995    0.000754
C         -0.773010    1.269606    0.000918
C          0.996085   -0.149530    0.000762
C          0.586318    1.287155   -0.001220
H         -2.397512   -1.599870    0.000996
H         -1.474489    2.103643   -0.000958
H          3.026305    0.133658    0.182263
H          2.508043   -1.517022    0.089763
H          1.258237    2.147406   -0.008151

(8a dimer (C2h), original, C2H, NImag = 0, SCF Done = -635.514439169 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000125 0.000450 YES
 RMS Force            0.000044 0.000300 YES
 Maximum Displacement 0.001524 0.001800 YES
 RMS Displacement     0.000594 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.186048 (Hartree/Particle)
 Thermal correction to Energy=                           0.199206
 Thermal correction to Enthalpy=                         0.200150
 Thermal correction to Gibbs Free Energy=                0.144862
 Sum of electronic and zero-point Energies=           -637.434187
 Sum of electronic and thermal Energies=              -637.421029
 Sum of electronic and thermal Enthalpies=            -637.420085
 Sum of electronic and thermal Free Energies=         -637.475373
 
XYZ coordinates of optimized structure:
N         -3.374013   -2.394166    0.000000
N         -1.750366   -0.584418    0.000000
N         -0.935609    1.631303    0.000000
N          3.374013    2.394166    0.000000
N          1.750366    0.584418    0.000000
N          0.935609   -1.631303    0.000000
C         -4.067459   -0.046043    0.000000
C         -3.374013    1.121881    0.000000
C         -3.051967   -1.139194    0.000000
C         -1.931951    0.733132    0.000000
C          4.067459    0.046043    0.000000
C          3.374013   -1.121881    0.000000
C          3.051967    1.139194    0.000000
C          1.931951   -0.733132    0.000000
H         -5.144932   -0.209391    0.000000
H         -3.756529    2.143991    0.000000
H         -2.508913   -2.954498    0.000000
H         -1.166050    2.615815    0.000000
H         -0.059315   -1.326194    0.000000
H          5.144932    0.209391    0.000000
H          3.756529   -2.143991    0.000000
H          2.508913    2.954498    0.000000
H          1.166050   -2.615815    0.000000
H          0.059315    1.326194    0.000000

(8a' dimer (C2), original, C2, NImag = 0, SCF Done = -637.902518178 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 0.000016 0.001800 YES
 RMS Displacement     0.000004 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.233735 (Hartree/Particle)
 Thermal correction to Energy=                           0.248191
 Thermal correction to Enthalpy=                         0.249135
 Thermal correction to Gibbs Free Energy=                0.189801
 Sum of electronic and zero-point Energies=           -639.819893
 Sum of electronic and thermal Energies=              -639.805437
 Sum of electronic and thermal Enthalpies=            -639.804492
 Sum of electronic and thermal Free Energies=         -639.863827
 
XYZ coordinates of optimized structure:
N         -3.356860    2.328674   -0.138143
N         -1.780647    0.497341   -0.027117
N         -0.880000   -1.664049    0.024188
N          3.356860   -2.328674   -0.138143
N          1.780647   -0.497341   -0.027117
N          0.880000    1.664049    0.024188
C         -4.149113   -0.002609    0.130622
C         -3.356860   -1.316913    0.014979
C         -3.074619    1.074920   -0.030130
C         -1.920698   -0.816568    0.010354
C          4.149113    0.002609    0.130622
C          3.356860    1.316913    0.014979
C          3.074619   -1.074920   -0.030130
C          1.920698    0.816568    0.010354
H         -4.927308    0.117045   -0.635192
H         -4.623601    0.109817    1.117048
H         -3.557382   -1.857205   -0.924782
H         -3.524750   -2.016493    0.848742
H         -2.481557    2.862060   -0.225979
H         -1.058472   -2.658634    0.053009
H         -0.096351    1.311669   -0.000295
H          4.927308   -0.117045   -0.635192
H          4.623601   -0.109817    1.117048
H          3.557382    1.857205   -0.924782
H          3.524750    2.016493    0.848742
H          2.481557   -2.862060   -0.225979
H          1.058472    2.658634    0.053009
H          0.096351   -1.311669   -0.000295

(8a' dimer (Ci), original, CI, NImag = 0, SCF Done = -637.902517699 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000038 0.000450 YES
 RMS Force            0.000005 0.000300 YES
 Maximum Displacement 0.001117 0.001800 YES
 RMS Displacement     0.000378 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.233721 (Hartree/Particle)
 Thermal correction to Energy=                           0.248191
 Thermal correction to Enthalpy=                         0.249135
 Thermal correction to Gibbs Free Energy=                0.188981
 Sum of electronic and zero-point Energies=           -639.819900
 Sum of electronic and thermal Energies=              -639.805431
 Sum of electronic and thermal Enthalpies=            -639.804486
 Sum of electronic and thermal Free Energies=         -639.864641
 
XYZ coordinates of optimized structure:
N         -3.530123   -2.059253   -0.061618
N         -1.813961   -0.354797   -0.050100
N         -0.745747    1.728159    0.025054
N          3.530123    2.059253    0.061618
N          1.813961    0.354797    0.050100
N          0.745747   -1.728159   -0.025054
C         -4.133953    0.338793   -0.198514
C         -3.242017    1.578311   -0.007466
C         -3.149069   -0.827557   -0.092623
C         -1.849858    0.966185   -0.016728
C          4.133953   -0.338793    0.198514
C          3.242017   -1.578311    0.007466
C          3.149069    0.827557    0.092623
C          1.849858   -0.966185    0.016728
H         -4.925197    0.239484    0.556813
H         -4.608166    0.317847   -1.191180
H         -3.411339    2.084271    0.957211
H         -3.343471    2.330617   -0.805273
H         -2.700591   -2.664537    0.000376
H         -0.845461    2.733650    0.055716
H         -0.199716   -1.299087   -0.036001
H          4.925197   -0.239484   -0.556813
H          4.608166   -0.317847    1.191180
H          3.411339   -2.084271   -0.957211
H          3.343471   -2.330617    0.805273
H          2.700591    2.664537   -0.000376
H          0.845461   -2.733650   -0.055716
H          0.199716    1.299087    0.036001

(8a', original, C1, NImag = 0, SCF Done = -318.943716342 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 0.000856 0.001800 YES
 RMS Displacement     0.000286 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.115609 (Hartree/Particle)
 Thermal correction to Energy=                           0.122383
 Thermal correction to Enthalpy=                         0.123328
 Thermal correction to Gibbs Free Energy=                0.084449
 Sum of electronic and zero-point Energies=           -319.896257
 Sum of electronic and thermal Energies=              -319.889482
 Sum of electronic and thermal Enthalpies=            -319.888538
 Sum of electronic and thermal Free Energies=         -319.927416
 
XYZ coordinates of optimized structure:
N         -2.398025   -0.675606   -0.042262
N         -0.007958   -1.025039    0.024944
N          2.299457   -0.632460    0.047728
C         -1.190339   -0.232454    0.007097
C         -0.850275    1.260624    0.062815
C          1.008820   -0.201707   -0.000871
C          0.685002    1.282109   -0.060640
H         -2.365069   -1.703973   -0.060382
H         -1.366704    1.800029   -0.742884
H         -1.194685    1.673558    1.022613
H          3.051698    0.006538   -0.168012
H          2.475406   -1.625475   -0.046892
H          1.191839    1.827470    0.751098
H          1.033952    1.702162   -1.018813

(8b (Cs), original, CS, NImag = 0, SCF Done = -337.592720667 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000105 0.000450 YES
 RMS Force            0.000030 0.000300 YES
 Maximum Displacement 0.000311 0.001800 YES
 RMS Displacement     0.000102 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.079366 (Hartree/Particle)
 Thermal correction to Energy=                           0.085451
 Thermal correction to Enthalpy=                         0.086395
 Thermal correction to Gibbs Free Energy=                0.049632
 Sum of electronic and zero-point Energies=           -338.572855
 Sum of electronic and thermal Energies=              -338.566769
 Sum of electronic and thermal Enthalpies=            -338.565825
 Sum of electronic and thermal Free Energies=         -338.602588
 
XYZ coordinates of optimized structure:
O         -1.007656   -2.197607    0.000000
N         -1.011235    0.156360    0.000000
N         -0.141437    2.337752   -0.000000
C         -0.405178   -1.133396    0.000000
C          1.359817    0.348815   -0.000000
C          1.113665   -0.980695   -0.000000
C          0.000000    0.994901   -0.000000
H         -1.072404    2.736237   -0.000000
H          2.316745    0.874579   -0.000000
H          1.813965   -1.815935   -0.000000
H          0.661819    2.949449   -0.000000

(8b dimer (C2h), original, C2H, NImag = 0, SCF Done = -675.210801089 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000012 0.000450 YES
 RMS Force            0.000003 0.000300 YES
 Maximum Displacement 0.000151 0.001800 YES
 RMS Displacement     0.000037 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.161809 (Hartree/Particle)
 Thermal correction to Energy=                           0.174381
 Thermal correction to Enthalpy=                         0.175325
 Thermal correction to Gibbs Free Energy=                0.121970
 Sum of electronic and zero-point Energies=           -677.183256
 Sum of electronic and thermal Energies=              -677.170685
 Sum of electronic and thermal Enthalpies=            -677.169741
 Sum of electronic and thermal Free Energies=         -677.223095
 
XYZ coordinates of optimized structure:
O         -3.282567   -2.187757   -0.000000
O          3.282567    2.187757   -0.000000
N         -1.695443   -0.461755   -0.000000
N         -0.829067    1.721772    0.000000
N          1.695443    0.461755   -0.000000
N          0.829067   -1.721772   -0.000000
C         -4.005268    0.152290    0.000000
C         -3.282567    1.296055    0.000000
C         -3.002513   -0.992968   -0.000000
C         -1.844048    0.861787    0.000000
C          4.005268   -0.152290   -0.000000
C          3.282567   -1.296055   -0.000000
C          3.002513    0.992968   -0.000000
C          1.844048   -0.861787   -0.000000
H         -5.086858    0.017789    0.000000
H         -3.627483    2.331541    0.000000
H         -1.018892    2.716046    0.000000
H         -0.155427   -1.361675   -0.000000
H          5.086858   -0.017789   -0.000000
H          3.627483   -2.331541   -0.000000
H          1.018892   -2.716046   -0.000000
H          0.155427    1.361675   -0.000000

(8b' (Cs), original, CS, NImag = 0, SCF Done = -338.794536697 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000109 0.000450 YES
 RMS Force            0.000020 0.000300 YES
 Maximum Displacement 0.000277 0.001800 YES
 RMS Displacement     0.000094 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.103216 (Hartree/Particle)
 Thermal correction to Energy=                           0.109911
 Thermal correction to Enthalpy=                         0.110855
 Thermal correction to Gibbs Free Energy=                0.072235
 Sum of electronic and zero-point Energies=           -339.774373
 Sum of electronic and thermal Energies=              -339.767678
 Sum of electronic and thermal Enthalpies=            -339.766734
 Sum of electronic and thermal Free Energies=         -339.805354
 
XYZ coordinates of optimized structure:
O          1.192517   -2.130070    0.000000
N          1.027463    0.204670    0.000000
N          0.149241    2.364054    0.000000
C         -1.386877    0.393621    0.000000
C         -1.038856   -1.100443    0.000000
C         -0.000000    1.019645    0.000000
C          0.507481   -1.119367    0.000000
H         -1.948894    0.716263   -0.891101
H         -1.948894    0.716263    0.891101
H         -1.400493   -1.635847   -0.889581
H         -1.400493   -1.635847    0.889581
H         -0.650478    2.980003    0.000000
H          1.081708    2.757919    0.000000

(8b' dimer (C2h), original, C2H, NImag = 0, SCF Done = -677.612663435 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000013 0.000450 YES
 RMS Force            0.000002 0.000300 YES
 Maximum Displacement 0.000074 0.001800 YES
 RMS Displacement     0.000017 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.209634 (Hartree/Particle)
 Thermal correction to Energy=                           0.223466
 Thermal correction to Enthalpy=                         0.224410
 Thermal correction to Gibbs Free Energy=                0.167366
 Sum of electronic and zero-point Energies=           -679.583691
 Sum of electronic and thermal Energies=              -679.569859
 Sum of electronic and thermal Enthalpies=            -679.568915
 Sum of electronic and thermal Free Energies=         -679.625959
 
XYZ coordinates of optimized structure:
O         -2.787707   -2.705960    0.000000
O          2.787707    2.705960    0.000000
N         -1.621088   -0.689612    0.000000
N         -1.097138    1.582636    0.000000
N          1.621088    0.689612    0.000000
N          1.097138   -1.582636    0.000000
C         -4.047316   -0.590395    0.000000
C         -3.486105    0.838294    0.000000
C         -2.787707   -1.480367    0.000000
C         -1.984470    0.586987    0.000000
C          4.047316    0.590395    0.000000
C          3.486105   -0.838294    0.000000
C          2.787707    1.480367    0.000000
C          1.984470   -0.586987    0.000000
H         -4.649693   -0.826439   -0.889013
H         -4.649693   -0.826439    0.889013
H         -3.767730    1.422343   -0.890323
H         -3.767730    1.422343    0.890323
H         -1.419172    2.541519    0.000000
H         -0.077727    1.366575    0.000000
H          4.649693    0.826439   -0.889013
H          4.649693    0.826439    0.889013
H          3.767730   -1.422343   -0.890323
H          3.767730   -1.422343    0.890323
H          1.419172   -2.541519    0.000000
H          0.077727   -1.366575    0.000000

(8c (Cs), original, CS, NImag = 0, SCF Done = -660.236650030 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000147 0.000450 YES
 RMS Force            0.000034 0.000300 YES
 Maximum Displacement 0.000387 0.001800 YES
 RMS Displacement     0.000118 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.077215 (Hartree/Particle)
 Thermal correction to Energy=                           0.083648
 Thermal correction to Enthalpy=                         0.084592
 Thermal correction to Gibbs Free Energy=                0.046508
 Sum of electronic and zero-point Energies=           -661.171281
 Sum of electronic and thermal Energies=              -661.164849
 Sum of electronic and thermal Enthalpies=            -661.163904
 Sum of electronic and thermal Free Energies=         -661.201988
 
XYZ coordinates of optimized structure:
N         -0.927280   -0.306307    0.000000
N         -0.719306   -2.645684    0.000000
C         -0.186001   -1.404419    0.000000
C          1.397385    0.203271    0.000000
C          1.283923   -1.152779    0.000000
C          0.000000    0.746390    0.000000
H         -1.727075   -2.747548    0.000000
H         -0.135109   -3.469317    0.000000
H          2.295421    0.821200    0.000000
H          2.071465   -1.908854    0.000000
S         -0.371903    2.350855    0.000000

(8c dimer (C2h), original, C2H, NImag = 0, SCF Done = -1320.50001375 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000017 0.000450 YES
 RMS Force            0.000006 0.000300 YES
 Maximum Displacement 0.000116 0.001800 YES
 RMS Displacement     0.000039 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.157296 (Hartree/Particle)
 Thermal correction to Energy=                           0.170594
 Thermal correction to Enthalpy=                         0.171539
 Thermal correction to Gibbs Free Energy=                0.115661
 Sum of electronic and zero-point Energies=          -1322.382707
 Sum of electronic and thermal Energies=             -1322.369408
 Sum of electronic and thermal Enthalpies=           -1322.368464
 Sum of electronic and thermal Free Energies=        -1322.424341
 
XYZ coordinates of optimized structure:
N         -1.534337   -0.795414    0.000000
N         -1.171945    1.523271    0.000000
N          1.534337    0.795414    0.000000
N          1.171945   -1.523271    0.000000
C         -3.894261   -0.746491    0.000000
C         -3.472788    0.547622    0.000000
C         -2.664531   -1.602117    0.000000
C         -1.984815    0.470973    0.000000
C          3.894261    0.746491    0.000000
C          3.472788   -0.547622    0.000000
C          2.664531    1.602117    0.000000
C          1.984815   -0.470973    0.000000
H         -4.911259   -1.138947    0.000000
H         -4.065693    1.463684    0.000000
H         -1.560249    2.458696    0.000000
H         -0.132159    1.366312    0.000000
H          4.911259    1.138947    0.000000
H          4.065693   -1.463684    0.000000
H          1.560249   -2.458696    0.000000
H          0.132159   -1.366312    0.000000
S         -2.664531   -3.254140    0.000000
S          2.664531    3.254140    0.000000

(8c' (Cs), original, CS, NImag = 0, SCF Done = -661.434804673 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000149 0.000450 YES
 RMS Force            0.000023 0.000300 YES
 Maximum Displacement 0.000287 0.001800 YES
 RMS Displacement     0.000109 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.101061 (Hartree/Particle)
 Thermal correction to Energy=                           0.108077
 Thermal correction to Enthalpy=                         0.109021
 Thermal correction to Gibbs Free Energy=                0.068635
 Sum of electronic and zero-point Energies=           -662.366053
 Sum of electronic and thermal Energies=              -662.359037
 Sum of electronic and thermal Enthalpies=            -662.358093
 Sum of electronic and thermal Free Energies=         -662.398479
 
XYZ coordinates of optimized structure:
N         -0.945533   -0.246365    0.000000
N         -0.929062   -2.575160    0.000000
C         -0.285894   -1.387627    0.000000
C         -0.000000    0.790237    0.000000
C          1.431049    0.225432    0.000000
C          1.227541   -1.300746    0.000000
H         -1.941752   -2.586757    0.000000
H         -0.421450   -3.447942    0.000000
H          1.968234    0.589418   -0.887858
H          1.968234    0.589418    0.887858
H          1.640758   -1.800306   -0.891468
H          1.640758   -1.800306    0.891468
S         -0.373050    2.390211    0.000000

(8c' dimer (C2h), original, C1, NImag = 0, SCF Done = -1322.89676478 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 0.000142 0.001800 YES
 RMS Displacement     0.000030 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.205014 (Hartree/Particle)
 Thermal correction to Energy=                           0.219628
 Thermal correction to Enthalpy=                         0.220572
 Thermal correction to Gibbs Free Energy=                0.159754
 Sum of electronic and zero-point Energies=          -1324.772249
 Sum of electronic and thermal Energies=             -1324.757635
 Sum of electronic and thermal Enthalpies=           -1324.756691
 Sum of electronic and thermal Free Energies=        -1324.817509
 
XYZ coordinates of optimized structure:
N         -1.708415    0.063360   -0.000010
N         -0.315195    1.925712   -0.000011
N          1.708404   -0.063370    0.000012
N          0.315212   -1.925738   -0.000010
C         -3.883740    1.090416    0.000004
C         -3.067774   -0.209440    0.000002
C         -2.813387    2.198827    0.000023
C         -1.530773    1.388434   -0.000000
C          3.883749   -1.090406    0.000012
C          3.067760    0.209448    0.000008
C          2.813403   -2.198829    0.000009
C          1.530786   -1.388446    0.000009
H         -4.532756    1.115126    0.887550
H         -4.532746    1.115139   -0.887550
H         -2.851619    2.846181   -0.890647
H         -2.851613    2.846151    0.890709
H         -0.516208   -1.293278   -0.000005
H         -0.200703    2.931355   -0.000002
H          4.532763   -1.115095    0.887561
H          4.532758   -1.115109   -0.887543
H          2.851654   -2.846161   -0.890670
H          2.851639   -2.846171    0.890686
H          0.516217    1.293248   -0.000010
H          0.200724   -2.931383   -0.000019
S         -3.699998   -1.734670   -0.000007
S          3.699979    1.734684   -0.000013

(9 (Cs), original, CS, NImag = 0, SCF Done = -355.601422310 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000049 0.000450 YES
 RMS Force            0.000014 0.000300 YES
 Maximum Displacement 0.000124 0.001800 YES
 RMS Displacement     0.000035 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.099196 (Hartree/Particle)
 Thermal correction to Energy=                           0.104956
 Thermal correction to Enthalpy=                         0.105900
 Thermal correction to Gibbs Free Energy=                0.069707
 Sum of electronic and zero-point Energies=           -356.693189
 Sum of electronic and thermal Energies=              -356.687429
 Sum of electronic and thermal Enthalpies=            -356.686485
 Sum of electronic and thermal Free Energies=         -356.722678
 
XYZ coordinates of optimized structure:
N         -1.345885    0.983301   -0.000000
N          1.169526    1.320271    0.000000
N          0.100772   -0.700171    0.000000
C         -2.066536   -0.205173   -0.000000
C         -1.176989   -1.265353   -0.000000
C         -0.000000    0.681198    0.000000
C          2.078200    0.269260    0.000000
C          1.460333   -0.988467    0.000000
H         -3.152770   -0.219632   -0.000000
H         -1.727982    1.919168   -0.000000
H         -1.364211   -2.334431   -0.000000
H          3.149741    0.462824    0.000000
H          1.854286   -2.000532    0.000000

(9 dimer (C2h), original, C2H, NImag = 0, SCF Done = -711.224630494 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 0.000054 0.001800 YES
 RMS Displacement     0.000016 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.200023 (Hartree/Particle)
 Thermal correction to Energy=                           0.212660
 Thermal correction to Enthalpy=                         0.213604
 Thermal correction to Gibbs Free Energy=                0.159447
 Sum of electronic and zero-point Energies=           -713.426977
 Sum of electronic and thermal Energies=              -713.414340
 Sum of electronic and thermal Enthalpies=            -713.413396
 Sum of electronic and thermal Free Energies=         -713.467553
 
XYZ coordinates of optimized structure:
N         -1.306204    1.418691    0.000000
N         -1.232351   -1.371890    0.000000
N         -0.041097   -3.255136    0.000000
N          1.306204   -1.418691    0.000000
N          1.232351    1.371890    0.000000
N          0.041097    3.255136    0.000000
C         -2.106751   -2.444660    0.000000
C         -2.059748    2.584358    0.000000
C         -1.386118   -3.630984    0.000000
C         -1.264467    3.735007    0.000000
C         -0.041097    1.876058    0.000000
C          2.106751    2.444660    0.000000
C          2.059748   -2.584358    0.000000
C          1.386118    3.630984    0.000000
C          1.264467   -3.735007    0.000000
C          0.041097   -1.876058    0.000000
H         -3.183960   -2.301697    0.000000
H         -3.147732    2.547010    0.000000
H         -1.722343   -4.662646    0.000000
H         -1.511965    4.792053    0.000000
H         -1.451447   -0.345947    0.000000
H          3.183960    2.301697    0.000000
H          3.147732   -2.547010    0.000000
H          1.722343    4.662646    0.000000
H          1.511965   -4.792053    0.000000
H          1.451447    0.345947    0.000000

(10, original, C1, NImag = 0, SCF Done = -356.765637549 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000047 0.000450 YES
 RMS Force            0.000008 0.000300 YES
 Maximum Displacement 0.001502 0.001800 YES
 RMS Displacement     0.000312 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.122887 (Hartree/Particle)
 Thermal correction to Energy=                           0.129059
 Thermal correction to Enthalpy=                         0.130003
 Thermal correction to Gibbs Free Energy=                0.092881
 Sum of electronic and zero-point Energies=           -357.846715
 Sum of electronic and thermal Energies=              -357.840543
 Sum of electronic and thermal Enthalpies=            -357.839599
 Sum of electronic and thermal Free Energies=         -357.876721
 
XYZ coordinates of optimized structure:
N         -1.127705   -1.298940    0.109233
N          1.335411   -1.094807   -0.045782
N          0.020472    0.692176   -0.276170
C         -2.100502   -0.182780   -0.067126
C         -1.304801    1.132911    0.188794
C          2.133805    0.059730    0.099141
C          1.320338    1.159620   -0.014348
C          0.011880   -0.697606   -0.085034
H         -2.950846   -0.299281    0.619333
H         -2.481939   -0.184198   -1.105946
H         -1.679169    1.992012   -0.384492
H         -1.262806    1.379853    1.266737
H          3.217298    0.002332    0.163458
H          1.601973   -2.021497    0.263229
H          1.593920    2.210536   -0.061846

(10 dimer (C2), original, C2, NImag = 0, SCF Done = -713.551220673 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 0.000207 0.001800 YES
 RMS Displacement     0.000043 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.247236 (Hartree/Particle)
 Thermal correction to Energy=                           0.260778
 Thermal correction to Enthalpy=                         0.261723
 Thermal correction to Gibbs Free Energy=                0.205869
 Sum of electronic and zero-point Energies=           -715.733657
 Sum of electronic and thermal Energies=              -715.720114
 Sum of electronic and thermal Enthalpies=            -715.719170
 Sum of electronic and thermal Free Energies=         -715.775024
 
XYZ coordinates of optimized structure:
N         -1.315639    1.373547   -0.141551
N         -1.166801   -1.392179   -0.133956
N         -0.003571    3.281743   -0.101481
N          1.315639   -1.373547   -0.141551
N          1.166801    1.392179   -0.133956
N          0.003571   -3.281743   -0.101481
C         -2.189710    2.574526   -0.195171
C         -2.045376   -2.448355    0.133008
C         -1.323073   -3.620453    0.200065
C         -1.323073    3.757977    0.331507
C         -0.100356    1.897353   -0.169238
C          2.189710   -2.574526   -0.195171
C          2.045376    2.448355    0.133008
C          1.323073   -3.757977    0.331507
C          1.323073    3.620453    0.200065
C          0.100356   -1.897353   -0.169238
H         -3.119812   -2.295122    0.192084
H         -3.099378    2.426394    0.404537
H         -2.485721    2.783903   -1.241780
H         -1.666553   -4.645162    0.310929
H         -1.585181    4.724482   -0.120127
H         -1.377277   -0.357942   -0.142779
H         -1.352835    3.830666    1.435023
H          3.119812    2.295122    0.192084
H          3.099378   -2.426394    0.404537
H          2.485721   -2.783903   -1.241780
H          1.666553    4.645162    0.310929
H          1.585181   -4.724482   -0.120127
H          1.377277    0.357942   -0.142779
H          1.352835   -3.830666    1.435023

(10 dimer (Ci), original, CI, NImag = 0, SCF Done = -713.551387634 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000005 0.000450 YES
 RMS Force            0.000002 0.000300 YES
 Maximum Displacement 0.001297 0.001800 YES
 RMS Displacement     0.000262 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.247256 (Hartree/Particle)
 Thermal correction to Energy=                           0.260796
 Thermal correction to Enthalpy=                         0.261740
 Thermal correction to Gibbs Free Energy=                0.205261
 Sum of electronic and zero-point Energies=           -715.733676
 Sum of electronic and thermal Energies=              -715.720136
 Sum of electronic and thermal Enthalpies=            -715.719192
 Sum of electronic and thermal Free Energies=         -715.775671
 
XYZ coordinates of optimized structure:
N         -3.271134   -0.176782    0.213497
N         -1.442347    1.236412    0.059948
N         -1.319238   -1.240461    0.162453
N          3.271134    0.176782   -0.213497
N          1.442347   -1.236412   -0.059948
N          1.319238    1.240461   -0.162453
C         -3.849760    1.091706   -0.247033
C         -3.552479   -1.532370   -0.009323
C         -2.684869    2.046756    0.152889
C         -2.339167   -2.186023    0.004460
C         -1.892909   -0.002228    0.178885
C          3.849760   -1.091706    0.247033
C          3.552479    1.532370    0.009323
C          2.684869   -2.046756   -0.152889
C          2.339167    2.186023   -0.004460
C          1.892909    0.002228   -0.178885
H         -4.796891    1.324520    0.258519
H         -4.560937   -1.935846   -0.032997
H         -3.998560    1.060708   -1.342809
H         -2.840612    2.386780    1.195431
H         -2.628369    2.929673   -0.500089
H         -2.128930   -3.252099   -0.022025
H         -0.277722   -1.392375    0.085046
H          4.796891   -1.324520   -0.258519
H          4.560937    1.935846    0.032997
H          3.998560   -1.060708    1.342809
H          2.840612   -2.386780   -1.195431
H          2.628369   -2.929673    0.500089
H          2.128930    3.252099    0.022025
H          0.277722    1.392375   -0.085046

(11, original, 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

(11 dimer (C2), original, 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

(11 dimer (Ci), original, 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

(12, original, 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

(12 dimer (C2), original, 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

(12 dimer (Ci), original, 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

