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

(13 dimer, fused, C2H, NImag = 0, SCF Done = -948.539781516 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000057 0.000450 YES
 RMS Force            0.000013 0.000300 YES
 Maximum Displacement 0.001242 0.001800 YES
 RMS Displacement     0.000360 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.279842 (Hartree/Particle)
 Thermal correction to Energy=                           0.296919
 Thermal correction to Enthalpy=                         0.297863
 Thermal correction to Gibbs Free Energy=                0.234068
 Sum of electronic and zero-point Energies=           -951.429398
 Sum of electronic and thermal Energies=              -951.412322
 Sum of electronic and thermal Enthalpies=            -951.411377
 Sum of electronic and thermal Free Energies=         -951.475172
 
XYZ coordinates of optimized structure:
O         -1.492560    0.918910    0.000000
O          1.492560   -0.918910    0.000000
N         -1.114120   -1.357590    0.000000
N          1.114120    1.357590    0.000000
C         -5.607290   -3.596310    0.000000
C         -5.208990   -2.268290    0.000000
C         -4.641110   -4.653780    0.000000
C         -3.815080   -1.921540    0.000000
C         -3.366990   -0.585760    0.000000
C         -3.285860   -4.364130    0.000000
C         -2.853090   -2.999380    0.000000
C         -1.985220   -0.258140    0.000000
C         -1.492560   -2.644930    0.000000
C          5.607290    3.596310    0.000000
C          5.208990    2.268290    0.000000
C          4.641110    4.653780    0.000000
C          3.815080    1.921540    0.000000
C          3.366990    0.585760    0.000000
C          3.285860    4.364130    0.000000
C          2.853090    2.999380    0.000000
C          1.985220    0.258140    0.000000
C          1.492560    2.644930    0.000000
H         -6.673580   -3.841890    0.000000
H         -5.954230   -1.466140    0.000000
H         -4.977690   -5.694380    0.000000
H         -4.082380    0.240790    0.000000
H         -2.538050   -5.163810    0.000000
H         -0.687950   -3.385880    0.000000
H         -0.064490   -1.140260    0.000000
H          6.673580    3.841890    0.000000
H          5.954230    1.466140    0.000000
H          4.977690    5.694380    0.000000
H          4.082380   -0.240790    0.000000
H          2.538050    5.163810    0.000000
H          0.687950    3.385880    0.000000
H          0.064490    1.140260    0.000000

(13, fused, CS, NImag = 0, SCF Done = -474.254752888 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000190 0.000450 YES
 RMS Force            0.000040 0.000300 YES
 Maximum Displacement 0.001136 0.001800 YES
 RMS Displacement     0.000299 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.139351 (Hartree/Particle)
 Thermal correction to Energy=                           0.147263
 Thermal correction to Enthalpy=                         0.148207
 Thermal correction to Gibbs Free Energy=                0.106656
 Sum of electronic and zero-point Energies=           -475.691837
 Sum of electronic and thermal Energies=              -475.683925
 Sum of electronic and thermal Enthalpies=            -475.682981
 Sum of electronic and thermal Free Energies=         -475.724533
 
XYZ coordinates of optimized structure:
O          3.412011   -0.644489   -0.000000
N          1.355431   -1.675899   -0.000000
C         -2.860370    0.660249    0.000000
C         -2.173600   -0.540091    0.000000
C         -2.144740    1.905739    0.000000
C         -0.761550    1.932600    0.000000
C         -0.738000   -0.538610    0.000000
C          2.174460   -0.508409   -0.000000
C          1.402620    0.703721   -0.000000
C          0.003671   -1.724620    0.000000
C          0.000000    0.709190   -0.000000
H         -3.953970    0.665069    0.000000
H         -2.708389   -1.495591    0.000000
H         -2.704481    2.845889    0.000000
H         -0.460539   -2.714260    0.000000
H         -0.225031    2.886980   -0.000000
H          1.961030    1.643991   -0.000000
H          1.892331   -2.543479   -0.000000

(13' dimer, fused, CI, NImag = 0, SCF Done = -950.870593135 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000029 0.000450 YES
 RMS Force            0.000005 0.000300 YES
 Maximum Displacement 0.001078 0.001800 YES
 RMS Displacement     0.000216 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.326794 (Hartree/Particle)
 Thermal correction to Energy=                           0.345220
 Thermal correction to Enthalpy=                         0.346164
 Thermal correction to Gibbs Free Energy=                0.278544
 Sum of electronic and zero-point Energies=           -953.747635
 Sum of electronic and thermal Energies=              -953.729209
 Sum of electronic and thermal Enthalpies=            -953.728265
 Sum of electronic and thermal Free Energies=         -953.795884
 
XYZ coordinates of optimized structure:
O         -1.633520   -0.010410    0.701320
O          1.633520    0.010410   -0.701320
N         -0.429500   -0.078240   -1.723860
N          0.429500    0.078240    1.723860
C         -1.537940   -0.161510   -5.307860
C         -1.523400    0.095440    3.095880
C         -1.302450    0.295590    5.622830
C         -1.233750   -0.126510   -2.822480
C         -1.001460    0.135010   -6.522650
C         -0.956320    0.047750    1.770160
C         -0.729910    0.155050    4.229390
C         -0.700450   -0.155500   -4.103800
C         -0.466590   -0.481760    6.653720
C          1.537940    0.161510    5.307860
C          1.523400   -0.095440   -3.095880
C          1.302450   -0.295590   -5.622830
C          1.233750    0.126510    2.822480
C          1.001460   -0.135010    6.522650
C          0.956320   -0.047750   -1.770160
C          0.729910   -0.155050   -4.229390
C          0.700450    0.155500    4.103800
C          0.466590    0.481760   -6.653720
H         -2.614460    0.093530    3.167040
H         -2.607660   -0.373500   -5.203830
H         -2.356100   -0.026840    5.637220
H         -2.308870   -0.131500   -2.624330
H         -1.643850    0.170270   -7.408510
H         -1.277190    1.369150    5.890570
H         -0.877350   -0.052700   -0.769520
H         -0.825150   -0.255580    7.670650
H         -0.600630   -1.570360    6.500490
H          2.614460   -0.093530   -3.167040
H          2.607660    0.373500    5.203830
H          2.356100    0.026840   -5.637220
H          2.308870    0.131500    2.624330
H          1.643850   -0.170270    7.408510
H          1.277190   -1.369150   -5.890570
H          0.877350    0.052700    0.769520
H          0.825150    0.255580   -7.670650
H          0.600630    1.570360   -6.500490

(13', fused, C1, NImag = 0, SCF Done = -475.423225791 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000085 0.000450 YES
 RMS Force            0.000013 0.000300 YES
 Maximum Displacement 0.001342 0.001800 YES
 RMS Displacement     0.000301 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.162590 (Hartree/Particle)
 Thermal correction to Energy=                           0.171116
 Thermal correction to Enthalpy=                         0.172060
 Thermal correction to Gibbs Free Energy=                0.129184
 Sum of electronic and zero-point Energies=           -476.854791
 Sum of electronic and thermal Energies=              -476.846265
 Sum of electronic and thermal Enthalpies=            -476.845321
 Sum of electronic and thermal Free Energies=         -476.888197
 
XYZ coordinates of optimized structure:
O         -3.429920   -0.730873    0.143912
N         -1.978381    1.049298    0.047432
C         -2.257030   -0.331422    0.056512
C         -1.062750   -1.155112   -0.055648
C         -0.731901    1.612668   -0.023988
C          2.828759    0.573269    0.109562
C          2.650140   -0.899931    0.408282
C          1.751779    1.369139   -0.131688
C          1.439440   -1.465921   -0.353828
C          0.394869    0.814489   -0.109548
C          0.205150   -0.616181   -0.144318
H         -2.802731    1.642888    0.113812
H         -1.220290   -2.237162   -0.080378
H         -0.686591    2.704408    0.001922
H          3.832989    1.008770    0.131272
H          3.557880   -1.459870    0.132002
H          2.506500   -1.039441    1.497302
H          1.878929    2.442599   -0.310638
H          1.673940   -1.456411   -1.435198
H          1.236660   -2.509881   -0.065408

(13" dimer, fused, CI, NImag = 0, SCF Done = -950.868044364 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000026 0.000450 YES
 RMS Force            0.000005 0.000300 YES
 Maximum Displacement 0.000803 0.001800 YES
 RMS Displacement     0.000187 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.326989 (Hartree/Particle)
 Thermal correction to Energy=                           0.345378
 Thermal correction to Enthalpy=                         0.346322
 Thermal correction to Gibbs Free Energy=                0.278763
 Sum of electronic and zero-point Energies=           -953.745619
 Sum of electronic and thermal Energies=              -953.727230
 Sum of electronic and thermal Enthalpies=            -953.726286
 Sum of electronic and thermal Free Energies=         -953.793845
 
XYZ coordinates of optimized structure:
O         -1.650270    0.024540    0.669030
O          1.650270   -0.024540   -0.669030
N         -0.397040   -0.071020   -1.727960
N          0.397040    0.071020    1.727960
C         -1.575230    0.109920    3.064680
C         -1.463000   -0.328740   -5.368880
C         -1.387790    0.134550    5.558830
C         -1.185660   -0.129840   -2.841910
C         -0.988640    0.068540    1.749770
C         -0.843590    0.479140   -6.520690
C         -0.791220    0.152950    4.213990
C         -0.639130   -0.178540   -4.110480
C         -0.633030   -0.171810    6.648570
C          1.575230   -0.109920   -3.064680
C          1.463000    0.328740    5.368880
C          1.387790   -0.134550   -5.558830
C          1.185660    0.129840    2.841910
C          0.988640   -0.068540   -1.749770
C          0.843590   -0.479140    6.520690
C          0.791220   -0.152950   -4.213990
C          0.639130    0.178540    4.110480
C          0.633030    0.171810   -6.648570
H         -2.666760    0.089620    3.124800
H         -2.504630   -0.018760   -5.184500
H         -2.463110    0.318150    5.657280
H         -2.262860   -0.141050   -2.655640
H         -1.478080   -1.396030   -5.659950
H         -1.363130    0.250700   -7.465220
H         -1.109050   -0.243850    7.632590
H         -0.975180    1.562800   -6.334150
H         -0.862630   -0.031270   -0.782140
H          2.666760   -0.089620   -3.124800
H          2.504630    0.018760    5.184500
H          2.463110   -0.318150   -5.657280
H          2.262860    0.141050    2.655640
H          1.478080    1.396030    5.659950
H          1.363130   -0.250700    7.465220
H          1.109050    0.243850   -7.632590
H          0.975180   -1.562800    6.334150
H          0.862630    0.031270    0.782140

(13", fused, C1, NImag = 0, SCF Done = -475.422124017 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 0.000561 0.001800 YES
 RMS Displacement     0.000137 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.162678 (Hartree/Particle)
 Thermal correction to Energy=                           0.171192
 Thermal correction to Enthalpy=                         0.172136
 Thermal correction to Gibbs Free Energy=                0.129283
 Sum of electronic and zero-point Energies=           -476.853640
 Sum of electronic and thermal Energies=              -476.845126
 Sum of electronic and thermal Enthalpies=            -476.844182
 Sum of electronic and thermal Free Energies=         -476.887035
 
XYZ coordinates of optimized structure:
O         -3.463130   -0.665140    0.123620
N         -1.946861    1.063840    0.079010
C         -2.276171   -0.303920    0.047840
C         -1.111470   -1.165750   -0.063480
C         -0.679531    1.586481   -0.013770
C          2.830989    0.380682    0.424590
C          2.596120   -1.078008    0.097210
C          1.825209    1.268332   -0.326680
C          1.350820   -1.552429   -0.177220
C          0.415439    0.759801   -0.130380
C          0.179760   -0.663079   -0.136430
H         -2.747801    1.684900    0.171990
H         -1.298540   -2.243420   -0.066660
H         -0.602952    2.676611    0.002520
H          3.861029    0.668562    0.159070
H          3.443190   -1.772078    0.125460
H          2.725629    0.531572    1.516390
H          2.071029    1.234572   -1.404680
H          1.904058    2.318232    0.000580
H          1.190440   -2.617369   -0.376770

(14 dimer, fused, C2H, NImag = 0, SCF Done = -948.588381702 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000202 0.000450 YES
 RMS Force            0.000032 0.000300 YES
 Maximum Displacement 0.001006 0.001800 YES
 RMS Displacement     0.000319 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.281776 (Hartree/Particle)
 Thermal correction to Energy=                           0.299014
 Thermal correction to Enthalpy=                         0.299958
 Thermal correction to Gibbs Free Energy=                0.235347
 Sum of electronic and zero-point Energies=           -951.462224
 Sum of electronic and thermal Energies=              -951.444986
 Sum of electronic and thermal Enthalpies=            -951.444042
 Sum of electronic and thermal Free Energies=         -951.508653
 
XYZ coordinates of optimized structure:
O         -1.555920    0.874760    0.000000
O          1.555920   -0.874760    0.000000
N         -1.149340   -1.383760    0.000000
N          1.149340    1.383760    0.000000
C         -6.190460   -1.204850    0.000000
C         -5.744620    0.142050    0.000000
C         -5.266400   -2.251210    0.000000
C         -4.378360    0.431500    0.000000
C         -3.868900   -1.985150    0.000000
C         -3.434450   -0.624540    0.000000
C         -2.885430   -3.037370    0.000000
C         -2.000710   -0.303860    0.000000
C         -1.555920   -2.702310    0.000000
C          6.190460    1.204850    0.000000
C          5.744620   -0.142050    0.000000
C          5.266400    2.251210    0.000000
C          4.378360   -0.431500    0.000000
C          3.868900    1.985150    0.000000
C          3.434450    0.624540    0.000000
C          2.885430    3.037370    0.000000
C          2.000710    0.303860    0.000000
C          1.555920    2.702310    0.000000
H         -7.262330   -1.424260    0.000000
H         -6.475550    0.955990    0.000000
H         -5.609030   -3.291170    0.000000
H         -4.008960    1.459900    0.000000
H         -3.185660   -4.087030    0.000000
H         -0.749430   -3.437920    0.000000
H         -0.125180   -1.173650    0.000000
H          7.262330    1.424260    0.000000
H          6.475550   -0.955990    0.000000
H          5.609030    3.291170    0.000000
H          4.008960   -1.459900    0.000000
H          3.185660    4.087030    0.000000
H          0.749430    3.437920    0.000000
H          0.125180    1.173650    0.000000

(14, fused, CS, NImag = 0, SCF Done = -474.283858530 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000129 0.000450 YES
 RMS Force            0.000021 0.000300 YES
 Maximum Displacement 0.000671 0.001800 YES
 RMS Displacement     0.000103 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.139962 (Hartree/Particle)
 Thermal correction to Energy=                           0.147863
 Thermal correction to Enthalpy=                         0.148807
 Thermal correction to Gibbs Free Energy=                0.107267
 Sum of electronic and zero-point Energies=           -475.714370
 Sum of electronic and thermal Energies=              -475.706469
 Sum of electronic and thermal Enthalpies=            -475.705525
 Sum of electronic and thermal Free Energies=         -475.747064
 
XYZ coordinates of optimized structure:
O         -1.962206    1.880253    0.000000
N         -2.252522   -0.391946    0.000000
C         -1.794685   -1.698457    0.000000
C         -1.452069    0.751362    0.000000
C         -0.453496   -1.969090    0.000000
C         -0.000000    0.469658   -0.000000
C          2.775689    0.000231   -0.000000
C          2.278122    1.326973   -0.000000
C          1.892156   -1.082466   -0.000000
C          0.899673    1.561026   -0.000000
C          0.486877   -0.871463   -0.000000
H         -3.252162   -0.204743    0.000000
H         -2.563277   -2.473495    0.000000
H         -0.107309   -3.004401    0.000000
H          3.855228   -0.177581   -0.000000
H          2.975604    2.169651   -0.000000
H          2.276204   -2.107887   -0.000000
H          0.487425    2.573407   -0.000000

(14p dimer, fused, CI, NImag = 0, SCF Done = -950.869645685 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000033 0.000450 YES
 RMS Force            0.000006 0.000300 YES
 Maximum Displacement 0.001067 0.001800 YES
 RMS Displacement     0.000259 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.326818 (Hartree/Particle)
 Thermal correction to Energy=                           0.345273
 Thermal correction to Enthalpy=                         0.346217
 Thermal correction to Gibbs Free Energy=                0.278526
 Sum of electronic and zero-point Energies=           -953.751069
 Sum of electronic and thermal Energies=              -953.732614
 Sum of electronic and thermal Enthalpies=            -953.731670
 Sum of electronic and thermal Free Energies=         -953.799361
 
XYZ coordinates of optimized structure:
O         -1.264460   -0.128650   -1.237060
O          1.264460    0.128650    1.237060
N         -1.023100   -0.007570    1.458560
N          1.023100    0.007570   -1.458560
C         -2.170610   -0.046910    2.193120
C         -2.122370    0.014650    3.575320
C         -1.747440    0.027610   -5.422100
C         -1.623890   -0.249160   -4.094910
C         -0.856720    0.113900    4.210750
C         -0.720740    0.260930    5.711800
C         -0.537660    0.450010   -6.228360
C         -0.314540   -0.145980   -3.442380
C         -0.249590   -0.090380   -1.995650
C          2.170610    0.046910   -2.193120
C          2.122370   -0.014650   -3.575320
C          1.747440   -0.027610    5.422100
C          1.623890    0.249160    4.094910
C          0.856720   -0.113900   -4.210750
C          0.720740   -0.260930   -5.711800
C          0.537660   -0.450010    6.228360
C          0.314540    0.145980    3.442380
C          0.249590    0.090380    1.995650
H         -3.097100   -0.128180    1.621180
H         -3.047410   -0.014800    4.154880
H         -2.733320    0.004300   -5.897930
H         -2.486940   -0.502340   -3.474180
H         -1.624370   -0.120190    6.214740
H         -1.091770   -0.053380    0.407540
H         -0.685000    0.225240   -7.296590
H         -0.641890    1.341790    5.943070
H         -0.411100    1.547830   -6.142010
H          3.097100    0.128180   -1.621180
H          3.047410    0.014800   -4.154880
H          2.733320   -0.004300    5.897930
H          2.486940    0.502340    3.474180
H          1.624370    0.120190   -6.214740
H          1.091770    0.053380   -0.407540
H          0.685000   -0.225240    7.296590
H          0.641890   -1.341790   -5.943070
H          0.411100   -1.547830    6.142010

(14', fused, C1, NImag = 0, SCF Done = -475.422740050 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 0.000002 0.001800 YES
 RMS Displacement     0.000000 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.162628 (Hartree/Particle)
 Thermal correction to Energy=                           0.171155
 Thermal correction to Enthalpy=                         0.172099
 Thermal correction to Gibbs Free Energy=                0.129246
 Sum of electronic and zero-point Energies=           -476.856567
 Sum of electronic and thermal Energies=              -476.848040
 Sum of electronic and thermal Enthalpies=            -476.847096
 Sum of electronic and thermal Free Energies=         -476.889949
 
XYZ coordinates of optimized structure:
O         -1.786065    2.109682    0.019605
N         -2.338974   -0.117876    0.099889
C         -2.051143   -1.457878    0.087811
C         -1.403031    0.926965    0.010232
C         -0.740680   -1.874998   -0.019471
C         -0.019198    0.466948   -0.091900
C          2.684006   -0.307050    0.406975
C          2.338274    1.119709    0.037542
C          1.742267   -1.285394   -0.307651
C          1.043330    1.471895   -0.192290
C          0.292020   -0.894860   -0.110949
H         -3.304541    0.196279    0.173903
H         -2.899874   -2.139666    0.166887
H         -0.511577   -2.942453   -0.030718
H          3.729845   -0.534045    0.146387
H          3.125667    1.880232    0.018762
H          2.589259   -0.428570    1.504831
H          1.957062   -1.262130   -1.394695
H          1.909033   -2.317808    0.040374
H          0.751398    2.503820   -0.403587

(14" dimer, fused, CI, NImag = 0, SCF Done = -950.868434905 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000034 0.000450 YES
 RMS Force            0.000006 0.000300 YES
 Maximum Displacement 0.001020 0.001800 YES
 RMS Displacement     0.000233 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.326815 (Hartree/Particle)
 Thermal correction to Energy=                           0.345306
 Thermal correction to Enthalpy=                         0.346250
 Thermal correction to Gibbs Free Energy=                0.278471
 Sum of electronic and zero-point Energies=           -953.750659
 Sum of electronic and thermal Energies=              -953.732168
 Sum of electronic and thermal Enthalpies=            -953.731224
 Sum of electronic and thermal Free Energies=         -953.799003
 
XYZ coordinates of optimized structure:
O         -1.251200    0.148250   -1.251580
O          1.251200   -0.148250    1.251580
N         -1.036970    0.041830    1.444770
N          1.036970   -0.041830   -1.444770
C         -2.194190    0.083990    2.165300
C         -2.165810    0.016260    3.545130
C         -1.617600   -0.411310   -5.489830
C         -1.607020    0.306240   -4.133080
C         -0.901170   -0.091150    4.195990
C         -0.802220   -0.164640    5.663840
C         -0.381530   -0.067040   -6.291720
C         -0.276970    0.131360   -3.440820
C         -0.226990    0.082210   -1.999210
C          2.194190   -0.083990   -2.165300
C          2.165810   -0.016260   -3.545130
C          1.617600    0.411310    5.489830
C          1.607020   -0.306240    4.133080
C          0.901170    0.091150   -4.195990
C          0.802220    0.164640   -5.663840
C          0.381530    0.067040    6.291720
C          0.276970   -0.131360    3.440820
C          0.226990   -0.082210    1.999210
H         -3.112550    0.171330    1.581330
H         -3.096500    0.048850    4.114960
H         -2.527670   -0.145380   -6.050660
H         -2.407520   -0.061710   -3.474270
H         -1.780070    1.390010   -4.284490
H         -1.711260   -0.369410    6.239370
H         -1.646520   -1.508090   -5.332070
H         -1.093350    0.084280    0.392380
H         -0.428670   -0.063800   -7.386000
H          3.112550   -0.171330   -1.581330
H          3.096500   -0.048850   -4.114960
H          2.527670    0.145380    6.050660
H          2.407520    0.061710    3.474270
H          1.780070   -1.390010    4.284490
H          1.711260    0.369410   -6.239370
H          1.646520    1.508090    5.332070
H          1.093350   -0.084280   -0.392380
H          0.428670    0.063800    7.386000

(14", fused, C1, NImag = 0, SCF Done = -475.422549336 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 0.000489 0.001800 YES
 RMS Displacement     0.000096 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.162626 (Hartree/Particle)
 Thermal correction to Energy=                           0.171176
 Thermal correction to Enthalpy=                         0.172120
 Thermal correction to Gibbs Free Energy=                0.129203
 Sum of electronic and zero-point Energies=           -476.856319
 Sum of electronic and thermal Energies=              -476.847769
 Sum of electronic and thermal Enthalpies=            -476.846825
 Sum of electronic and thermal Free Energies=         -476.889741
 
XYZ coordinates of optimized structure:
O         -1.687839   -2.142581   -0.053701
N         -2.333400    0.057109    0.110029
C         -2.102381    1.408869    0.117399
C         -1.353839   -0.943661   -0.017661
C         -0.814251    1.883870    0.016209
C          2.689440    0.545862    0.025919
C          2.417561   -0.892819    0.407009
C          1.657579    1.401561   -0.203111
C          1.142281   -1.406399   -0.274431
C          0.262110    0.942850   -0.091021
C          0.005650   -0.429090   -0.097561
H         -3.285420   -0.298352    0.169859
H         -2.979551    2.052418    0.205959
H         -0.628841    2.959570    0.021939
H          3.720660    0.913492   -0.006581
H          3.273441   -1.531878    0.138129
H          2.304141   -0.954479    1.507989
H          1.844759    2.455481   -0.434871
H          1.324601   -1.534279   -1.359821
H          0.837812   -2.387340    0.120259

(15 dimer, fused, C2H, NImag = 0, SCF Done = -948.587683565 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 0.000003 0.001800 YES
 RMS Displacement     0.000001 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.281198 (Hartree/Particle)
 Thermal correction to Energy=                           0.298437
 Thermal correction to Enthalpy=                         0.299381
 Thermal correction to Gibbs Free Energy=                0.234998
 Sum of electronic and zero-point Energies=           -951.462543
 Sum of electronic and thermal Energies=              -951.445304
 Sum of electronic and thermal Enthalpies=            -951.444360
 Sum of electronic and thermal Free Energies=         -951.508742
 
XYZ coordinates of optimized structure:
O         -1.803989    0.113397    0.000000
O          1.803989   -0.113397   -0.000000
N         -0.204795    1.761267    0.000000
N          0.204795   -1.761267   -0.000000
C         -2.516879    2.399450    0.000000
C         -2.159453    3.726279    0.000000
C         -1.983141   -4.736848   -0.000000
C         -1.585754   -3.396716   -0.000000
C         -1.512525    1.341957    0.000000
C         -1.019402   -5.777593   -0.000000
C         -0.772310    4.117150    0.000000
C         -0.343341    5.471204    0.000000
C         -0.204795   -3.083133   -0.000000
C          2.516879   -2.399450   -0.000000
C          2.159453   -3.726279   -0.000000
C          1.983141    4.736848    0.000000
C          1.585754    3.396716    0.000000
C          1.512525   -1.341957   -0.000000
C          1.019402    5.777593    0.000000
C          0.772310   -4.117150   -0.000000
C          0.343341   -5.471204   -0.000000
C          0.204795    3.083133    0.000000
H         -3.561942    2.082339    0.000000
H         -3.049092   -4.981853   -0.000000
H         -2.929597    4.505328    0.000000
H         -2.317582   -2.582652   -0.000000
H         -1.345653   -6.821371   -0.000000
H         -1.096069    6.266186    0.000000
H         -0.537857   -1.021413   -0.000000
H          3.561942   -2.082339   -0.000000
H          3.049092    4.981853    0.000000
H          2.929597   -4.505328   -0.000000
H          2.317582    2.582652    0.000000
H          1.345653    6.821371    0.000000
H          1.096069   -6.266186   -0.000000
H          0.537857    1.021413    0.000000

(15, fused, CS, NImag = 0, SCF Done = -474.283502072 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000135 0.000450 YES
 RMS Force            0.000025 0.000300 YES
 Maximum Displacement 0.000567 0.001800 YES
 RMS Displacement     0.000143 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.139695 (Hartree/Particle)
 Thermal correction to Energy=                           0.147618
 Thermal correction to Enthalpy=                         0.148562
 Thermal correction to Gibbs Free Energy=                0.106953
 Sum of electronic and zero-point Energies=           -475.712907
 Sum of electronic and thermal Energies=              -475.704984
 Sum of electronic and thermal Enthalpies=            -475.704040
 Sum of electronic and thermal Free Energies=         -475.745648
 
XYZ coordinates of optimized structure:
O          3.363892   -0.614055   -0.000000
N          1.383750    0.544062   -0.000000
C         -2.816190    0.789497    0.000000
C         -2.184248   -0.457643    0.000000
C         -2.039972    1.973008   -0.000000
C         -0.768968   -0.548681    0.000000
C         -0.641952    1.906390   -0.000000
C         -0.062867   -1.810980    0.000000
C          2.124562   -0.639066   -0.000000
C          1.306714   -1.858158    0.000000
C          0.000000    0.647171   -0.000000
H         -3.907670    0.852435    0.000000
H         -2.772147   -1.381123    0.000000
H         -2.531663    2.949947   -0.000000
H         -0.646525   -2.737990    0.000000
H         -0.041333    2.822010   -0.000000
H          1.945989    1.393453   -0.000000
H          1.853495   -2.803957    0.000000

(15' dimer, fused, CI, NImag = 0, SCF Done = -950.869179769 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000036 0.000450 YES
 RMS Force            0.000007 0.000300 YES
 Maximum Displacement 0.001517 0.001800 YES
 RMS Displacement     0.000424 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.326564 (Hartree/Particle)
 Thermal correction to Energy=                           0.344987
 Thermal correction to Enthalpy=                         0.345932
 Thermal correction to Gibbs Free Energy=                0.278610
 Sum of electronic and zero-point Energies=           -953.750533
 Sum of electronic and thermal Energies=              -953.732110
 Sum of electronic and thermal Enthalpies=            -953.731166
 Sum of electronic and thermal Free Energies=         -953.798487
 
XYZ coordinates of optimized structure:
O         -1.781370    0.113700   -0.034700
O          1.781370   -0.113700    0.034700
N         -0.254240   -0.063420   -1.750310
N          0.254240    0.063420    1.750310
C         -2.568170    0.087350   -2.306350
C         -2.228750    0.027610   -3.649810
C         -1.886090   -0.387500    4.732020
C         -1.558010    0.328580    3.412720
C         -1.556360    0.050530   -1.282240
C         -0.867730   -0.071940   -4.060230
C         -0.864720   -0.053860    5.800750
C         -0.438390   -0.147320   -5.463670
C         -0.106030    0.120780    3.062090
C          2.568170   -0.087350    2.306350
C          2.228750   -0.027610    3.649810
C          1.886090    0.387500   -4.732020
C          1.558010   -0.328580   -3.412720
C          1.556360   -0.050530    1.282240
C          0.867730    0.071940    4.060230
C          0.864720    0.053860   -5.800750
C          0.438390    0.147320    5.463670
C          0.106030   -0.120780   -3.062090
H         -3.607040    0.167080   -1.979850
H         -3.016850    0.057530   -4.410460
H         -2.898990   -0.109950    5.062970
H         -2.202530   -0.018310    2.589680
H         -1.887800   -1.483380    4.567250
H         -1.727730    1.416530    3.532990
H         -1.193970   -0.344840   -6.231390
H         -1.168790   -0.034620    6.852080
H         -0.513530    0.091580    1.024950
H          3.607040   -0.167080    1.979850
H          3.016850   -0.057530    4.410460
H          2.898990    0.109950   -5.062970
H          2.202530    0.018310   -2.589680
H          1.887800    1.483380   -4.567250
H          1.727730   -1.416530   -3.532990
H          1.193970    0.344840    6.231390
H          1.168790    0.034620   -6.852080
H          0.513530   -0.091580   -1.024950

(15', fused, C1, NImag = 0, SCF Done = -475.422141165 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 0.000141 0.001800 YES
 RMS Displacement     0.000035 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.162464 (Hartree/Particle)
 Thermal correction to Energy=                           0.170999
 Thermal correction to Enthalpy=                         0.171944
 Thermal correction to Gibbs Free Energy=                0.129062
 Sum of electronic and zero-point Energies=           -476.854439
 Sum of electronic and thermal Energies=              -476.845903
 Sum of electronic and thermal Enthalpies=            -476.844959
 Sum of electronic and thermal Free Energies=         -476.887841
 
XYZ coordinates of optimized structure:
O          3.370929   -0.821725    0.091499
N          1.084179   -1.010952   -0.061041
C         -2.843099    0.514133    0.044509
C         -2.604461   -0.940478    0.394709
C         -1.785408    1.347621   -0.150491
C         -1.348342   -1.476169   -0.310551
C         -0.406769    0.846540   -0.065551
C         -0.195151   -0.526561   -0.106791
C          2.268850   -0.250664    0.041339
C          2.021912    1.182157    0.074609
C          0.741902    1.698378    0.021929
H         -3.865689    0.902254    0.014089
H         -3.474872   -1.556397    0.120159
H         -2.474621   -1.028948    1.491769
H         -1.940437    2.411862   -0.356671
H         -1.540962   -1.560199   -1.398301
H         -1.092633   -2.482449    0.061909
H          2.899422    1.828846    0.143539
H          1.240728   -2.018322   -0.089771
H          0.595773    2.784069    0.046269

(15" dimer, fused, CI, NImag = 0, SCF Done = -950.865565543 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000035 0.000450 YES
 RMS Force            0.000006 0.000300 YES
 Maximum Displacement 0.001360 0.001800 YES
 RMS Displacement     0.000411 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.326566 (Hartree/Particle)
 Thermal correction to Energy=                           0.344987
 Thermal correction to Enthalpy=                         0.345931
 Thermal correction to Gibbs Free Energy=                0.278591
 Sum of electronic and zero-point Energies=           -953.748654
 Sum of electronic and thermal Energies=              -953.730232
 Sum of electronic and thermal Enthalpies=            -953.729288
 Sum of electronic and thermal Free Energies=         -953.796629
 
XYZ coordinates of optimized structure:
O         -1.787760   -0.120860    0.051060
O          1.787760    0.120860   -0.051060
N         -0.234120    0.036440    1.743840
N          0.234120   -0.036440   -1.743840
C         -2.539200   -0.069530    2.333690
C         -2.181560    0.014730    3.674170
C         -1.990540    0.031640   -4.642040
C         -1.571490   -0.204790   -3.369230
C         -1.540550   -0.055740    1.295230
C         -0.998810    0.410270   -5.722440
C         -0.820810    0.103360    4.067760
C         -0.352170    0.284540    5.495580
C         -0.142070   -0.112500   -3.057500
C          2.539200    0.069530   -2.333690
C          2.181560   -0.014730   -3.674170
C          1.990540   -0.031640    4.642040
C          1.571490    0.204790    3.369230
C          1.540550    0.055740   -1.295230
C          0.998810   -0.410270    5.722440
C          0.820810   -0.103360   -4.067760
C          0.352170   -0.284540   -5.495580
C          0.142070    0.112500    3.057500
H         -3.583210   -0.143640    2.022190
H         -3.060320    0.012940   -4.874020
H         -2.963100    0.010560    4.442630
H         -2.272270   -0.420130   -2.555990
H         -1.394760    0.150020   -6.716870
H         -1.110360   -0.105030    6.194140
H         -0.859220    1.510000   -5.706580
H         -0.528180   -0.055050   -1.011670
H         -0.239980    1.367680    5.698250
H          3.583210    0.143640   -2.022190
H          3.060320   -0.012940    4.874020
H          2.963100   -0.010560   -4.442630
H          2.272270    0.420130    2.555990
H          1.394760   -0.150020    6.716870
H          1.110360    0.105030   -6.194140
H          0.859220   -1.510000    5.706580
H          0.528180    0.055050    1.011670
H          0.239980   -1.367680   -5.698250

(15", fused, C1, NImag = 0, SCF Done = -475.420346128 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000009 0.000450 YES
 RMS Force            0.000003 0.000300 YES
 Maximum Displacement 0.000619 0.001800 YES
 RMS Displacement     0.000146 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.162386 (Hartree/Particle)
 Thermal correction to Energy=                           0.170943
 Thermal correction to Enthalpy=                         0.171888
 Thermal correction to Gibbs Free Energy=                0.128951
 Sum of electronic and zero-point Energies=           -476.853462
 Sum of electronic and thermal Energies=              -476.844905
 Sum of electronic and thermal Enthalpies=            -476.843961
 Sum of electronic and thermal Free Energies=         -476.886898
 
XYZ coordinates of optimized structure:
O         -3.401650   -0.768501    0.127251
N         -1.121980   -1.025771   -0.029909
C         -2.281880   -0.233831    0.054951
C         -1.996110    1.192819    0.047201
C         -0.701119    1.675098   -0.032229
C          2.828010    0.308178    0.427081
C          2.547830   -1.128192    0.039301
C          1.852090    1.262538   -0.276299
C          1.272050   -1.535832   -0.200529
C          0.421430    0.797578   -0.103359
C          0.174490   -0.570992   -0.105929
H         -2.855479    1.864459    0.108351
H         -1.302410   -2.029091   -0.015329
H         -0.529939    2.757748   -0.038029
H          3.867250    0.577258    0.181241
H          3.366790   -1.853852    0.008151
H          2.716900    0.406138    1.525821
H          2.091790    1.297048   -1.357349
H          1.964401    2.285338    0.118021
H          1.047000   -2.580822   -0.440689

