Chapter 27. Finding a Specific Transition State (CHN)

Table of Contents

Input File (chn_methods/chn21.dat):
Archive File (chn_methods/chn21.arc):
Output File (chn_methods/chn21.out):

CHN and its cousin FULLCHN are powerful tools for finding transition states. Unlike standard geomtry optimizers, this method is useful for finding the specific transition state(s) between a specified reactant and product. (See Chapter 8, CHN Methods for more details.) For this example, we consider three-fold dissociation of triazine into three separate HCN molecules. (This reaction is sometimes referred to as the triple whammy reaction.) By inputing the two end points, CHN is able to locate the corresponding transition state.

Input File (chn_methods/chn21.dat):

  am1 rhf singlet t=auto chn optil optir grad    1
Triple Wammy (C3H3N3 -> 3HCN)
-----
 N              0.000000  0    0.000000  0    0.000000  0    0    0    0   2
 C              1.364010  1    0.000000  0    0.000000  0    1    0    0
 N              1.364100  1  125.728210  1    0.000000  0    2    1    0
 C              1.364010  1  114.272230  1   -0.002010  1    3    2    1
 N              1.364100  1  125.726430  1    0.001780  1    4    3    2
 C              1.364100  1  114.272450  1    0.000900  1    1    2    3
 H              1.110030  1  117.137080  1 -179.999710  1    2    1    6
 H              1.110020  1  117.138900  1 -179.998010  1    4    3    2
 H              1.110020  1  117.135970  1 -179.999330  1    6    1    2
 0              0.000000  0    0.000000  0    0.000000  0    0    0    0
 N              0.000000  0    0.000000  0    0.000000  0    0    0    0    3
 C              3.222417  1    0.000000  0    0.000000  0    1    0    0
 N              1.364100  1  129.119935  1    0.000000  0    2    1    0
 C              3.060000  1  112.599744  1   -0.001838  1    3    2    1
 N              1.364100  1  127.398916  1    0.001626  1    4    3    2
 C              1.364100  1  110.880725  1    0.000883  1    1    2    3
 H              1.110030  1  113.745355  1 -179.999715  1    2    1    6
 H              1.110020  1  115.466414  1 -179.998029  1    4    3    2
 H              1.110020  1  117.135970  1 -179.999277  1    6    1    2
 0              0.000000  0    0.000000  0    0.000000  0    0    0    0
	

1

Keyword CHN specifies a CHN calculation is to be performed. OPTIL specifies that the left most geometry (reactant geometry) is to be optimized prior to building the chain. OPTIR specifies that the right most geometry (product geometry) is to be optimized prior to building the chain. (OPTILR can be used in place of OPTIL and OPTIR.)

2

The geometry specification of the reactant (left minimum) is provided.

3

The geometry specification of the product (right minimum) is provided.

Archive File (chn_methods/chn21.arc):

 Timestamp:  2011-08-31-12-35-13-0000000E98-win64
 User Info:  John Millam, Nahum, 

                     SUMMARY OF AM1 CALCULATION
                                                       Aug-31-2011
                          AMPAC Version 10.0.1
                             Presented by:
  
                        Semichem, Inc.
                        www.semichem.com
  
 FORMULA: C3H3N3
 Triple Wammy (C3H3N3 -> 3HCN)
 -----

     GEOMETRY OPTIMIZED : GRADIENT NORM MINIMIZED
     SCF FIELD WAS ACHIEVED
 
          FINAL HEAT OF FORMATION   =        58.007908 kcal    1
                                    =       242.763095 kJ
          ELECTRONIC ENERGY         =     -3510.271774 eV
          CORE-CORE REPULSION       =      2465.218174 eV
          TOTAL ENERGY              =     -1045.053600 eV
          GRADIENT NORM             =         0.078716 
          RMS GRADIENT NORM         =         0.017177 
          UNSTABLE MODE(S)          =         0 ( ESTIMATE  )
          FOR REACTION COORDINATE   =         0.000000 angstroms or radians    2
          IONIZATION POTENTIAL      =        11.317626 eV
          HOMO-LUMO GAP             =        10.765648 eV
          DIPOLE                    =         0.000052 debyes
          MOLECULAR WEIGHT          =        81.076800 
          MOLECULAR POINT GROUP     = D3h     0.100000
          NO. OF FILLED LEVELS      =        15 (OCC = 2)
          TOTAL NUMBER OF ORBITALS  =        27
          COMPUTATION TIME          =         0.39     SECONDS

          FINAL GEOMETRY OBTAINED                                       CHARGE
 AM1 RHF SINGLET T=AUTO CHN OPTIL OPTIR GRAD
 Triple Wammy (C3H3N3 -> 3HCN)
 -----
  N     0.000000  0    0.000000  0    0.000000  0      0     0     0   -0.1905
  C     1.364010  1    0.000000  0    0.000000  0      1     0     0   -0.0094
  N     1.364100  1  125.728210  1    0.000000  0      2     1     0   -0.1905
  C     1.364010  1  114.272230  1   -0.002010  1      3     2     1   -0.0094
  N     1.364100  1  125.726430  1    0.001780  1      4     3     2   -0.1905
  C     1.364100  1  114.272450  1    0.000900  1      1     2     3   -0.0094
  H     1.110030  1  117.137080  1 -179.999710  1      2     1     6    0.1999
  H     1.110020  1  117.138900  1 -179.998010  1      4     3     2    0.1999
  H     1.110020  1  117.135970  1 -179.999330  1      6     1     2    0.1999
  0     0.000000  0    0.000000  0    0.000000  0      0     0     0
 Timestamp:  2011-08-31-12-35-13-0000000E98-win64
 User Info:  John Millam, Nahum, 

                     SUMMARY OF AM1 CALCULATION
                                                       Aug-31-2011
                          AMPAC Version 10.0.1
                             Presented by:
  
                        Semichem, Inc.
                        www.semichem.com
  
 FORMULA: C3H3N3
 Triple Wammy (C3H3N3 -> 3HCN)
 -----

     
     SCF FIELD WAS ACHIEVED
 
          FINAL HEAT OF FORMATION   =        96.473759 kcal
                                    =       403.742682 kJ
          ELECTRONIC ENERGY         =     -3468.853369 eV
          CORE-CORE REPULSION       =      2425.467774 eV
          TOTAL ENERGY              =     -1043.385595 eV
          GRADIENT NORM             =       149.265985 
          RMS GRADIENT NORM         =        32.572508 
          FOR REACTION COORDINATE   =         0.619028 angstroms or radians
          IONIZATION POTENTIAL      =        10.870826 eV
          HOMO-LUMO GAP             =        10.578741 eV
          DIPOLE                    =         0.323294 debyes
          MOLECULAR WEIGHT          =        81.076800 
          MOLECULAR POINT GROUP     = Cs      0.100000
          NO. OF FILLED LEVELS      =        15 (OCC = 2)
          TOTAL NUMBER OF ORBITALS  =        27
          COMPUTATION TIME          =         0.39     SECONDS

          FINAL GEOMETRY OBTAINED                                       CHARGE
 AM1 RHF SINGLET T=AUTO CHN OPTIL OPTIR GRAD
 Triple Wammy (C3H3N3 -> 3HCN)
 -----
  N     0.000000  0    0.000000  0    0.000000  0      0     0     0   -0.1721
  C     1.589520  1    0.000000  0    0.000000  0      1     0     0   -0.0374
  N     1.269026  1  124.991608  1    0.000000  0      2     1     0   -0.1862
  C     1.560907  1  114.582816  1   -0.001737  1      3     2     1   -0.0053
  N     1.281001  1  122.851181  1    0.001644  1      4     3     2   -0.1918
  C     1.279069  1  111.691456  1    0.000751  1      1     2     3   -0.0386
  H     1.096942  1   98.314708  1 -179.999675  1      2     1     6    0.2125
  H     1.096317  1  101.385294  1 -179.998155  1      4     3     2    0.2158
  H     1.109968  1  133.520682  1 -179.999301  1      6     1     2    0.2031
  0     0.000000  0    0.000000  0    0.000000  0      0     0     0
 Timestamp:  2011-08-31-12-35-13-0000000E98-win64
 User Info:  John Millam, Nahum, 

                     SUMMARY OF AM1 CALCULATION
                                                       Aug-31-2011
                          AMPAC Version 10.0.1
                             Presented by:
  
                        Semichem, Inc.
                        www.semichem.com
  
 FORMULA: C3H3N3
 Triple Wammy (C3H3N3 -> 3HCN)
 -----

     
     SCF FIELD WAS ACHIEVED
 
          FINAL HEAT OF FORMATION   =       139.609994 kcal
                                    =       584.267825 kJ
          ELECTRONIC ENERGY         =     -3425.830572 eV
          CORE-CORE REPULSION       =      2384.315504 eV
          TOTAL ENERGY              =     -1041.515068 eV
          GRADIENT NORM             =        92.846304 
          RMS GRADIENT NORM         =        20.260725 
          FOR REACTION COORDINATE   =         1.177843 angstroms or radians
          IONIZATION POTENTIAL      =         9.407224 eV
          HOMO-LUMO GAP             =         9.055446 eV
          DIPOLE                    =         1.709011 debyes
          MOLECULAR WEIGHT          =        81.076800 
          MOLECULAR POINT GROUP     = Cs      0.100000
          NO. OF FILLED LEVELS      =        15 (OCC = 2)
          TOTAL NUMBER OF ORBITALS  =        27
          COMPUTATION TIME          =         0.41     SECONDS

          FINAL GEOMETRY OBTAINED                                       CHARGE
 AM1 RHF SINGLET T=AUTO CHN OPTIL OPTIR GRAD
 Triple Wammy (C3H3N3 -> 3HCN)
 -----
  N     0.000000  0    0.000000  0    0.000000  0      0     0     0   -0.2903
  C     1.983046  1    0.000000  0    0.000000  0      1     0     0    0.0398
  N     1.233021  1  109.725218  1    0.000000  0      2     1     0   -0.2122
  C     1.483418  1  126.359583  1    0.009815  1      3     2     1    0.0290
  N     1.284074  1  124.387674  1   -0.001959  1      4     3     2   -0.1775
  C     1.261861  1  112.269912  1    0.005184  1      1     2     3   -0.0646
  H     1.079143  1   88.156707  1 -180.001109  1      2     1     6    0.2786
  H     1.103433  1  100.960280  1 -180.000733  1      4     3     2    0.2174
  H     1.108913  1  129.948923  1 -179.998456  1      6     1     2    0.1799
  0     0.000000  0    0.000000  0    0.000000  0      0     0     0
 Timestamp:  2011-08-31-12-35-13-0000000E98-win64
 User Info:  John Millam, Nahum, 

                     SUMMARY OF AM1 CALCULATION
                                                       Aug-31-2011
                          AMPAC Version 10.0.1
                             Presented by:
  
                        Semichem, Inc.
                        www.semichem.com
  
 FORMULA: C3H3N3
 Triple Wammy (C3H3N3 -> 3HCN)
 -----

     
     SCF FIELD WAS ACHIEVED
 
          FINAL HEAT OF FORMATION   =       162.320015 kcal
                                    =       679.309262 kJ
          ELECTRONIC ENERGY         =     -3355.366621 eV
          CORE-CORE REPULSION       =      2314.836334 eV
          TOTAL ENERGY              =     -1040.530287 eV
          GRADIENT NORM             =        26.891620 
          RMS GRADIENT NORM         =         5.868233 
          FOR REACTION COORDINATE   =         1.765902 angstroms or radians
          IONIZATION POTENTIAL      =         8.435323 eV
          HOMO-LUMO GAP             =         7.609704 eV
          DIPOLE                    =         3.761359 debyes
          MOLECULAR WEIGHT          =        81.076800 
          MOLECULAR POINT GROUP     = Cs      0.100000
          NO. OF FILLED LEVELS      =        15 (OCC = 2)
          TOTAL NUMBER OF ORBITALS  =        27
          COMPUTATION TIME          =         0.44     SECONDS

          FINAL GEOMETRY OBTAINED                                       CHARGE
 AM1 RHF SINGLET T=AUTO CHN OPTIL OPTIR GRAD
 Triple Wammy (C3H3N3 -> 3HCN)
 -----
  N     0.000000  0    0.000000  0    0.000000  0      0     0     0   -0.3757
  C     2.456762  1    0.000000  0    0.000000  0      1     0     0    0.0647
  N     1.178314  1   98.799800  1    0.000000  0      2     1     0   -0.1376
  C     1.569244  1  136.021799  1   -0.274839  1      3     2     1    0.0221
  N     1.229549  1  123.673819  1    0.129038  1      4     3     2   -0.1764
  C     1.215882  1  110.601279  1    0.105864  1      1     2     3   -0.0609
  H     1.076019  1   84.928474  1 -179.951404  1      2     1     6    0.2919
  H     1.100467  1  100.996893  1 -179.782514  1      4     3     2    0.2096
  H     1.101295  1  140.948541  1 -179.925044  1      6     1     2    0.1621
  0     0.000000  0    0.000000  0    0.000000  0      0     0     0
 Timestamp:  2011-08-31-12-35-13-0000000E98-win64
 User Info:  John Millam, Nahum, 

                     SUMMARY OF AM1 CALCULATION
                                                       Aug-31-2011
                          AMPAC Version 10.0.1
                             Presented by:
  
                        Semichem, Inc.
                        www.semichem.com
  
 FORMULA: C3H3N3
 Triple Wammy (C3H3N3 -> 3HCN)
 -----

     GEOMETRY OPTIMIZED : GRADIENT NORM MINIMIZED
     SCF FIELD WAS ACHIEVED
 
          FINAL HEAT OF FORMATION   =       163.801183 kcal
                                    =       685.507952 kJ
          ELECTRONIC ENERGY         =     -3321.445003 eV
          CORE-CORE REPULSION       =      2280.978944 eV
          TOTAL ENERGY              =     -1040.466059 eV
          GRADIENT NORM             =         0.191683 
          RMS GRADIENT NORM         =         0.041829 
          UNSTABLE MODE(S)          =         1 ( ACCURATE  )
          FOR REACTION COORDINATE   =         1.920741 angstroms or radians    3
          IONIZATION POTENTIAL      =         8.769787 eV
          HOMO-LUMO GAP             =         8.275835 eV
          DIPOLE                    =         3.300398 debyes
          MOLECULAR WEIGHT          =        81.076800 
          MOLECULAR POINT GROUP     = Cs      0.100000
          NO. OF FILLED LEVELS      =        15 (OCC = 2)
          TOTAL NUMBER OF ORBITALS  =        27
          COMPUTATION TIME          =         0.44     SECONDS

          FINAL GEOMETRY OBTAINED                                       CHARGE
 AM1 RHF SINGLET T=AUTO CHN OPTIL OPTIR GRAD
 Triple Wammy (C3H3N3 -> 3HCN)
 -----
  N     0.000000  0    0.000000  0    0.000000  0      0     0     0   -0.3424
  C     2.553960  1    0.000000  0    0.000000  0      1     0     0    0.0237
  N     1.171168  1   97.967106  1    0.000000  0      2     1     0   -0.1311
  C     1.652099  1  137.507883  1    0.001886  1      3     2     1    0.0138
  N     1.211355  1  121.408141  1   -0.002256  1      4     3     2   -0.1874
  C     1.202688  1  111.218622  1   -0.000421  1      1     2     3   -0.0516
  H     1.075224  1   83.643610  1 -179.999947  1      2     1     6    0.2817
  H     1.095543  1   97.928256  1 -180.002368  1      4     3     2    0.2160
  H     1.095587  1  142.818271  1 -180.000972  1      6     1     2    0.1774
  0     0.000000  0    0.000000  0    0.000000  0      0     0     0
 Timestamp:  2011-08-31-12-35-13-0000000E98-win64
 User Info:  John Millam, Nahum, 

                     SUMMARY OF AM1 CALCULATION
                                                       Aug-31-2011
                          AMPAC Version 10.0.1
                             Presented by:
  
                        Semichem, Inc.
                        www.semichem.com
  
 FORMULA: C3H3N3
 Triple Wammy (C3H3N3 -> 3HCN)
 -----

     
     SCF FIELD WAS ACHIEVED
 
          FINAL HEAT OF FORMATION   =       129.556119 kcal
                                    =       542.192358 kJ
          ELECTRONIC ENERGY         =     -3149.753699 eV
          CORE-CORE REPULSION       =      2107.802663 eV
          TOTAL ENERGY              =     -1041.951036 eV
          GRADIENT NORM             =       101.995384 
          RMS GRADIENT NORM         =        22.257218 
          FOR REACTION COORDINATE   =         2.479058 angstroms or radians
          IONIZATION POTENTIAL      =        10.991835 eV
          HOMO-LUMO GAP             =        12.164780 eV
          DIPOLE                    =         1.232617 debyes
          MOLECULAR WEIGHT          =        81.076800 
          MOLECULAR POINT GROUP     = Cs      0.100000
          NO. OF FILLED LEVELS      =        15 (OCC = 2)
          TOTAL NUMBER OF ORBITALS  =        27
          COMPUTATION TIME          =         0.44     SECONDS

          FINAL GEOMETRY OBTAINED                                       CHARGE
 AM1 RHF SINGLET T=AUTO CHN OPTIL OPTIR GRAD
 Triple Wammy (C3H3N3 -> 3HCN)
 -----
  N     0.000000  0    0.000000  0    0.000000  0      0     0     0   -0.1199
  C     2.485940  1    0.000000  0    0.000000  0      1     0     0   -0.1006
  N     1.158342  1  108.840402  1    0.000000  0      2     1     0   -0.1081
  C     1.953934  1  144.038812  1    0.001964  1      3     2     1   -0.0866
  N     1.154774  1  118.620099  1   -0.003052  1      4     3     2   -0.1761
  C     1.148688  1  122.943800  1   -0.000121  1      1     2     3   -0.1208
  H     1.071897  1   83.275292  1 -180.000536  1      2     1     6    0.2507
  H     1.081794  1   91.950432  1 -180.002705  1      4     3     2    0.2178
  H     1.070273  1  161.356186  1 -180.000899  1      6     1     2    0.2436
  0     0.000000  0    0.000000  0    0.000000  0      0     0     0
 Timestamp:  2011-08-31-12-35-13-0000000E98-win64
 User Info:  John Millam, Nahum, 

                     SUMMARY OF AM1 CALCULATION
                                                       Aug-31-2011
                          AMPAC Version 10.0.1
                             Presented by:
  
                        Semichem, Inc.
                        www.semichem.com
  
 FORMULA: C3H3N3
 Triple Wammy (C3H3N3 -> 3HCN)
 -----

     
     SCF FIELD WAS ACHIEVED
 
          FINAL HEAT OF FORMATION   =       144.223010 kcal
                                    =       603.573295 kJ
          ELECTRONIC ENERGY         =     -3212.038630 eV
          CORE-CORE REPULSION       =      2170.723598 eV
          TOTAL ENERGY              =     -1041.315032 eV
          GRADIENT NORM             =        97.288662 
          RMS GRADIENT NORM         =        21.230127 
          FOR REACTION COORDINATE   =         3.039804 angstroms or radians
          IONIZATION POTENTIAL      =        10.839752 eV
          HOMO-LUMO GAP             =        11.854155 eV
          DIPOLE                    =         0.992441 debyes
          MOLECULAR WEIGHT          =        81.076800 
          MOLECULAR POINT GROUP     = Cs      0.100000
          NO. OF FILLED LEVELS      =        15 (OCC = 2)
          TOTAL NUMBER OF ORBITALS  =        27
          COMPUTATION TIME          =         0.45     SECONDS

          FINAL GEOMETRY OBTAINED                                       CHARGE
 AM1 RHF SINGLET T=AUTO CHN OPTIL OPTIR GRAD
 Triple Wammy (C3H3N3 -> 3HCN)
 -----
  N     0.000000  0    0.000000  0    0.000000  0      0     0     0   -0.1335
  C     2.086897  1    0.000000  0    0.000000  0      1     0     0   -0.0748
  N     1.179095  1  114.206508  1    0.000000  0      2     1     0   -0.1591
  C     2.063976  1  129.995730  1   -0.003285  1      3     2     1   -0.0880
  N     1.172993  1  115.377840  1    0.001547  1      4     3     2   -0.1740
  C     1.170371  1  134.027559  1    0.001290  1      1     2     3   -0.0889
  H     1.078250  1   92.143975  1 -179.999052  1      2     1     6    0.2386
  H     1.079627  1   91.262351  1 -179.998300  1      4     3     2    0.2326
  H     1.077755  1  156.172407  1 -179.999212  1      6     1     2    0.2472
  0     0.000000  0    0.000000  0    0.000000  0      0     0     0
 Timestamp:  2011-08-31-12-35-13-0000000E98-win64
 User Info:  John Millam, Nahum, 

                     SUMMARY OF AM1 CALCULATION
                                                       Aug-31-2011
                          AMPAC Version 10.0.1
                             Presented by:
  
                        Semichem, Inc.
                        www.semichem.com
  
 FORMULA: C3H3N3
 Triple Wammy (C3H3N3 -> 3HCN)
 -----

     
     SCF FIELD WAS ACHIEVED
 
          FINAL HEAT OF FORMATION   =       150.824680 kcal
                                    =       631.201286 kJ
          ELECTRONIC ENERGY         =     -3091.411910 eV
          CORE-CORE REPULSION       =      2050.383148 eV
          TOTAL ENERGY              =     -1041.028762 eV
          GRADIENT NORM             =       377.541354 
          RMS GRADIENT NORM         =        82.386278 
          FOR REACTION COORDINATE   =         3.687976 angstroms or radians
          IONIZATION POTENTIAL      =        11.523753 eV
          HOMO-LUMO GAP             =        12.340304 eV
          DIPOLE                    =         0.282137 debyes
          MOLECULAR WEIGHT          =        81.076800 
          MOLECULAR POINT GROUP     = Cs      0.100000
          NO. OF FILLED LEVELS      =        15 (OCC = 2)
          TOTAL NUMBER OF ORBITALS  =        27
          COMPUTATION TIME          =         0.47     SECONDS

          FINAL GEOMETRY OBTAINED                                       CHARGE
 AM1 RHF SINGLET T=AUTO CHN OPTIL OPTIR GRAD
 Triple Wammy (C3H3N3 -> 3HCN)
 -----
  N     0.000000  0    0.000000  0    0.000000  0      0     0     0   -0.1253
  C     2.415128  1    0.000000  0    0.000000  0      1     0     0   -0.1334
  N     1.241784  1  122.179658  1    0.000000  0      2     1     0   -0.1256
  C     2.357171  1  122.768509  1   -0.001765  1      3     2     1   -0.1275
  N     1.241718  1  117.563426  1    0.001752  1      4     3     2   -0.1338
  C     1.241815  1  111.824050  1    0.000607  1      1     2     3   -0.1340
  H     1.086623  1   84.057929  1 -179.999598  1      2     1     6    0.2607
  H     1.086448  1   87.229087  1 -179.998161  1      4     3     2    0.2568
  H     1.086942  1  154.666407  1 -179.999271  1      6     1     2    0.2621
  0     0.000000  0    0.000000  0    0.000000  0      0     0     0
 Timestamp:  2011-08-31-12-35-13-0000000E98-win64
 User Info:  John Millam, Nahum, 

                     SUMMARY OF AM1 CALCULATION
                                                       Aug-31-2011
                          AMPAC Version 10.0.1
                             Presented by:
  
                        Semichem, Inc.
                        www.semichem.com
  
 FORMULA: C3H3N3
 Triple Wammy (C3H3N3 -> 3HCN)
 -----

     
     SCF FIELD WAS ACHIEVED
 
          FINAL HEAT OF FORMATION   =       104.080937 kcal
                                    =       435.578720 kJ
          ELECTRONIC ENERGY         =     -3008.665506 eV
          CORE-CORE REPULSION       =      1965.609782 eV
          TOTAL ENERGY              =     -1043.055723 eV
          GRADIENT NORM             =       212.802802 
          RMS GRADIENT NORM         =        46.437379 
          FOR REACTION COORDINATE   =         4.286896 angstroms or radians
          IONIZATION POTENTIAL      =        12.571598 eV
          HOMO-LUMO GAP             =        13.984120 eV
          DIPOLE                    =         0.384032 debyes
          MOLECULAR WEIGHT          =        81.076800 
          MOLECULAR POINT GROUP     = Cs      0.100000
          NO. OF FILLED LEVELS      =        15 (OCC = 2)
          TOTAL NUMBER OF ORBITALS  =        27
          COMPUTATION TIME          =         0.48     SECONDS

          FINAL GEOMETRY OBTAINED                                       CHARGE
 AM1 RHF SINGLET T=AUTO CHN OPTIL OPTIR GRAD
 Triple Wammy (C3H3N3 -> 3HCN)
 -----
  N     0.000000  0    0.000000  0    0.000000  0      0     0     0   -0.1072
  C     2.765520  1    0.000000  0    0.000000  0      1     0     0   -0.1515
  N     1.201044  1  118.091800  1    0.000000  0      2     1     0   -0.1068
  C     2.688264  1  127.754966  1   -0.001736  1      3     2     1   -0.1453
  N     1.200956  1  112.880220  1    0.001721  1      4     3     2   -0.1114
  C     1.201084  1  113.671775  1    0.000475  1      1     2     3   -0.1525
  H     1.078847  1   74.680195  1 -179.999634  1      2     1     6    0.2586
  H     1.078619  1   78.535094  1 -179.998248  1      4     3     2    0.2560
  H     1.079279  1  167.599134  1 -179.999304  1      6     1     2    0.2602
  0     0.000000  0    0.000000  0    0.000000  0      0     0     0
 Timestamp:  2011-08-31-12-35-13-0000000E98-win64
 User Info:  John Millam, Nahum, 

                     SUMMARY OF AM1 CALCULATION
                                                       Aug-31-2011
                          AMPAC Version 10.0.1
                             Presented by:
  
                        Semichem, Inc.
                        www.semichem.com
  
 FORMULA: C3H3N3
 Triple Wammy (C3H3N3 -> 3HCN)
 -----

     GEOMETRY OPTIMIZED : GRADIENT NORM MINIMIZED
     SCF FIELD WAS ACHIEVED
 
          FINAL HEAT OF FORMATION   =        89.265897 kcal
                                    =       373.577779 kJ
          ELECTRONIC ENERGY         =     -2941.573093 eV
          CORE-CORE REPULSION       =      1897.874941 eV
          TOTAL ENERGY              =     -1043.698152 eV
          GRADIENT NORM             =         0.456777 
          RMS GRADIENT NORM         =         0.099677 
          UNSTABLE MODE(S)          =         0 ( ESTIMATE  )
          FOR REACTION COORDINATE   =         4.888373 angstroms or radians    4
          IONIZATION POTENTIAL      =        13.404235 eV
          HOMO-LUMO GAP             =        15.150921 eV
          DIPOLE                    =         0.457052 debyes
          MOLECULAR WEIGHT          =        81.076800 
          MOLECULAR POINT GROUP     = Cs      0.100000
          NO. OF FILLED LEVELS      =        15 (OCC = 2)
          TOTAL NUMBER OF ORBITALS  =        27
          COMPUTATION TIME          =         0.50     SECONDS

          FINAL GEOMETRY OBTAINED                                       CHARGE
 AM1 RHF SINGLET T=AUTO CHN OPTIL OPTIR GRAD
 Triple Wammy (C3H3N3 -> 3HCN)
 -----
  N     0.000000  0    0.000000  0    0.000000  0      0     0     0   -0.0957
  C     3.116091  1    0.000000  0    0.000000  0      1     0     0   -0.1568
  N     1.160312  1  113.277353  1    0.000000  0      2     1     0   -0.0952
  C     3.019537  1  133.112730  1   -0.001624  1      3     2     1   -0.1518
  N     1.160201  1  108.123915  1    0.001693  1      4     3     2   -0.0983
  C     1.160360  1  116.426477  1    0.000377  1      1     2     3   -0.1581
  H     1.071079  1   65.675281  1 -179.999637  1      2     1     6    0.2520
  H     1.070797  1   70.556674  1 -179.998319  1      4     3     2    0.2501
  H     1.071625  1  181.020811  1 -179.999284  1      6     1     2    0.2538
  0     0.000000  0    0.000000  0    0.000000  0      0     0     0
	

1

The first geometry corresponds to left end point geometry.

2

The field "FOR REACTION COORDINATE" specifies the position along the reaction coordinate of the geometry. The left geometry corresponds to a reaction coordinate value of 0.000 Å.

3

This geometry corresponds to the transition state and is identified as having 1 accurate unstable mode.

4

The final geometry corresponds to the right end point geometry. It is located at 4.888 Å along the reaction coordinate.

Output File (chn_methods/chn21.out):

 Timestamp: 2011-08-31-12-35-13-0000000E98-win64
 User Info: John Millam, Nahum, 
 *******************************************************************************
                         AM1 CALCULATION RESULTS
 *******************************************************************************
 *                             AMPAC Version 10.0.1
 *                                Presented by:
 *
 *                           Semichem, Inc.
 *                           www.semichem.com
 *
 *  AM1      - THE AM1 HAMILTONIAN TO BE USED
 *  RHF      - RESTRICTED HARTREE-FOCK CALCULATION
 *  CHN      - LOCATE LIMITANT TRANSITION STATE BY "CHN"
 *  T=AUTO   - AUTOMATIC DETERMINATION OF ALLOWED TIME
 *  GRADIENTS- ALL GRADIENTS TO BE PRINTED
 *  SINGLET  - IS THE REQUIRED SPIN MULTIPLICITY
 *******************************************************************************
 AM1 RHF SINGLET T=AUTO CHN OPTIL OPTIR GRAD
 Triple Wammy (C3H3N3 -> 3HCN)
 -----
    ATOM    CHEMICAL   BOND LENGTH    BOND ANGLE    TWIST ANGLE
   NUMBER   SYMBOL     (ANGSTROMS)     (DEGREES)     (DEGREES)
    (I)                   NA:I          NB:NA:I      NC:NB:NA:I     NA    NB    NC
      1     N 
      2     C          1.36401 *                                     1
      3     N          1.36410 *      125.72821 *                    2     1
      4     C          1.36401 *      114.27223 *    -0.00201 *      3     2     1
      5     N          1.36410 *      125.72643 *     0.00178 *      4     3     2
      6     C          1.36410 *      114.27245 *     0.00090 *      1     2     3
      7     H          1.11003 *      117.13708 *  -179.99971 *      2     1     6
      8     H          1.11002 *      117.13890 *  -179.99801 *      4     3     2
      9     H          1.11002 *      117.13597 *  -179.99933 *      6     1     2

   MOLECULAR POINT GROUP            SYMMETRY CRITERIA
            D3h                         0.10000000

          SINGLET STATE CALCULATION

          RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS =      15

        **  REFERENCES TO PARAMETERS  **

 H  (AM1):  M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985).
 C  (AM1):  M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985).
 N  (AM1):  M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985).

          CARTESIAN COORDINATES
      ATOM            X               Y               Z
       1 N        0.00000000      0.00000000      0.00000000
       2 C        1.36401000      0.00000000      0.00000000
       3 N        2.16056389      1.10737108      0.00000000
       4 C        1.47856796      2.28864363     -0.00004362
       5 N        0.12127634      2.42476225     -0.00005066
       6 C       -0.56074887      1.24351498     -0.00001953
       7 H        1.87031791     -0.98783546      0.00001052
       8 H        2.08087672      3.22104299     -0.00007988
       9 H       -1.66938286      1.29896831     -0.00000885

 STANDARD DEVIATION ON ENERGY   (KCAL)       0.00000014508
 STANDARD DEVIATION ON GRADIENT (KCAL/A,RD,RD)  0.00003322 0.00005735 0.00003679

 TRANSITION STATE BY "CHN" STARTED WITH   2 NODES IN  21 VARIABLES.    1
 VERSION 1.4 (MARCH 2005) ALLOCATES 250 NODES
 CYCLE LIMIT=   41   TOLERANCE ON RMS GRADIENT= 0.10000
 TIME ALLOWED=      1.00 HOURS.
 "OPTIL" REQUESTED:  NO NEED TO OPTIMIZE LEFT ENDING NODE    2
                  ENERGY:   58.01     RMS-G:   0.017
 "OPTIR" REQUESTED:  OPTIMIZE RIGHT ENDING NODE...    3
                  ENERGY:   89.27     RMS-G:   0.100
 MAXIMUM LENGTH OF A LINK:  1.026 angstroms OR radians.
 STATIONARY POINTS UNLIKELY SEPARATED IF LESS THAN  0.466 FROM EACH OTHER.

 END OF THE   "CHN"   PROCEDURE.
 -------------------------------
 ENERGY PROFILE OF THE REACTION PATH, REFERENCED TO    58.008 kcal/mol.    4
 GLOSSARY
      EUCLIDEAN DISTANCE BETWEEN CONSECUTIVE NODES: "STRAIGHT".
      TYPE OF STATIONARY POINT COLLECTED:
          "RE"... REACTANTS (OR "L" IF NON STATIONARY LEFT END-POINT)
          " I"... STABLE INTERMEDIATE
          "TS"... TRANSITION STATE
          " X"... STATIONARY POINT OF UNKNOWN INDEX
          " i"... STATIONARY POINT OF INDEX i (OR "HU" IF GREATER THAN 20)
          "PO"... PRODUCTS (OR "R" IF NON STATIONARY RIGHT END-POINT)
 NODE:        1       2       3       4       5       6       7       8
 TYPE:       RE . . . * . . . * . . . * . . .TS . . .I? . . . * . . .TS?. . .
 ENERGY       0.00   38.47   81.60  104.31  105.79   71.55   86.22   92.82
 RMS-G:    1.7D-02 3.3D+01 2.0D+01 5.9D+00 4.2D-02 2.2D+01 2.1D+01 8.2D+01
 STRAIGHT:       0.62    0.56    0.59    0.15    0.56    0.56    0.65    0.60
 NODE:        9      10
 TYPE:        * . . .PO      
 ENERGY      46.07   31.26
 RMS-G:    4.6D+01 1.0D-01
 STRAIGHT:       0.60
 "CHN" CONVERGED AT CYCLE   3 AFTER   182 CALCULATIONS OF THE ENERGY.

 AM1 RHF SINGLET T=AUTO CHN OPTIL OPTIR GRAD
 Triple Wammy (C3H3N3 -> 3HCN)
 -----

     GEOMETRY OPTIMIZED : GRADIENT NORM MINIMIZED
     SCF FIELD WAS ACHIEVED

                              AM1 CALCULATION
                                                            VERSION 10.0.1

                                                       Aug-31-2011
 
          FINAL HEAT OF FORMATION   =       163.801183 kcal    5
                                    =       685.507952 kJ
          ELECTRONIC ENERGY         =     -3321.445003 eV
          CORE-CORE REPULSION       =      2280.978944 eV
          TOTAL ENERGY              =     -1040.466059 eV
          GRADIENT NORM             =         0.191684 
          RMS GRADIENT NORM         =         0.041829 
          UNSTABLE MODE(S)          =         1 ( ACCURATE  )
          IONIZATION POTENTIAL      =         8.769787 eV
          HOMO-LUMO GAP             =         8.275835 eV
          MOLECULAR WEIGHT          =        81.076800 
          MOLECULAR POINT GROUP     = Cs      0.100000
          NO. OF FILLED LEVELS      =        15 (OCC = 2)
          TOTAL NUMBER OF ORBITALS  =        27
          SCF CALCULATIONS          =       193
          COMPUTATION TIME          =         0.50     SECONDS

       FINAL GEOMETRY AND DERIVATIVES
   PARAMETER    ATOM     TYPE            VALUE       GRADIENT
      1          2 C     BOND            2.553960    -0.040473  kcal/angstrom
      2          3 N     BOND            1.171168    -0.000981  kcal/angstrom
      3          3 N     ANGLE          97.967106    -0.014768  kcal/radian  
      4          4 C     BOND            1.652099    -0.025384  kcal/angstrom
      5          4 C     ANGLE         137.507883     0.101439  kcal/radian  
      6          4 C     DIHEDRAL        0.001886    -0.000186  kcal/radian  
      7          5 N     BOND            1.211355     0.041387  kcal/angstrom
      8          5 N     ANGLE         121.408141     0.010671  kcal/radian  
      9          5 N     DIHEDRAL       -0.002256    -0.000066  kcal/radian  
     10          6 C     BOND            1.202688    -0.125162  kcal/angstrom
     11          6 C     ANGLE         111.218622    -0.010006  kcal/radian  
     12          6 C     DIHEDRAL       -0.000421    -0.000635  kcal/radian  
     13          7 H     BOND            1.075224    -0.004162  kcal/angstrom
     14          7 H     ANGLE          83.643610    -0.008674  kcal/radian  
     15          7 H     DIHEDRAL     -179.999947     0.000394  kcal/radian  
     16          8 H     BOND            1.095543    -0.024786  kcal/angstrom
     17          8 H     ANGLE          97.928256    -0.061853  kcal/radian  
     18          8 H     DIHEDRAL     -180.002368    -0.000210  kcal/radian  
     19          9 H     BOND            1.095587    -0.022657  kcal/angstrom
     20          9 H     ANGLE         142.818271    -0.036229  kcal/radian  
     21          9 H     DIHEDRAL     -180.000972    -0.000135  kcal/radian  
 
    ATOM    CHEMICAL   BOND LENGTH    BOND ANGLE    TWIST ANGLE
   NUMBER   SYMBOL     (ANGSTROMS)     (DEGREES)     (DEGREES)
    (I)                   NA:I          NB:NA:I      NC:NB:NA:I     NA    NB    NC
      1     N 
      2     C          2.55396 *                                     1
      3     N          1.17117 *       97.96711 *                    2     1
      4     C          1.65210 *      137.50788 *     0.00189 *      3     2     1
      5     N          1.21135 *      121.40814 *    -0.00226 *      4     3     2
      6     C          1.20269 *      111.21862 *    -0.00042 *      1     2     3
      7     H          1.07522 *       83.64361 *  -179.99995 *      2     1     6
      8     H          1.09554 *       97.92826 *  -180.00237 *      4     3     2
      9     H          1.09559 *      142.81827 *  -180.00097 *      6     1     2

   MOLECULAR POINT GROUP            SYMMETRY CRITERIA
            Cs                          0.10000000

          RHF EIGENVALUES
    -38.41636    -35.95888    -33.84832    -24.42165    -22.09152    -19.55914
    -17.22819    -15.04131    -14.95968    -14.26216    -13.24381    -13.13128
    -11.44805    -11.33869     -8.76979     -0.49395      0.48607      1.62230
      1.82177      2.55922      3.06615      3.07909      4.38354      4.92875
      5.82061      6.56891      7.74055

          NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
      ATOM            CHARGE        ATOM ELECTRON DENSITY
       1 N           -0.3424          5.3424
       2 C            0.0237          3.9763
       3 N           -0.1311          5.1311
       4 C            0.0138          3.9862
       5 N           -0.1874          5.1874
       6 C           -0.0516          4.0516
       7 H            0.2817          0.7183
       8 H            0.2160          0.7840
       9 H            0.1774          0.8226

 DIPOLE (DEBYE)   X         Y         Z       TOTAL
 POINT-CHG.     3.108     0.330     0.000     3.125
 HYBRID         0.167     0.084     0.000     0.187
 SUM            3.274     0.414     0.000     3.300


          CARTESIAN COORDINATES
      ATOM            X               Y               Z
       1 N        0.00000000      0.00000000      0.00000000
       2 C        2.55395957      0.00000000      0.00000000
       3 N        2.71628881      1.15986378      0.00000000
       4 C        1.77993540      2.52099322      0.00003674
       5 N        0.57037262      2.45512846      0.00003516
       6 C       -0.43528584      1.12115299      0.00000824
       7 H        2.43491885     -1.06861382     -0.00000885
       8 H        2.58825756      3.26047202      0.00005860
       9 H       -1.36843054      1.69521956      0.00000123


          ATOMIC ORBITAL ELECTRON POPULATIONS
      1.83529      1.39755      1.09873      1.01087      1.33239      0.82502
      0.96167      0.85721      1.72355      1.17648      1.08951      1.14153
      1.30836      0.89969      0.83724      0.94091      1.76963      1.07293
      1.28216      1.06271      1.29809      0.90875      0.85803      0.98678
      0.71833      0.78395      0.82265
 
     ELAPSED WALL CLOCK TIME :      0.53 SECONDS
     FULL COMPUTATION TIME :      0.51 SECONDS
	

1

Information on the criteria that chain will use is listed in this section of the output.

2

OPTIL requests that the left endpoint is optimized. In this case, it is already a minima so nothing needs to be done.

3

OPTIR requests that the right endpoint is to be optimized. The energy and RMS gradient of the optimized structure is reported here.

4

A summary of the entire chain is presented here in the output file. Each node on the chain is characterized by its heat of formation (relative to the left end point), the RMS gradient, and a characterization of the type of geometry. This is useful for getting a quick overview of the entire chain.

5

The heat of formation and other properties of the transition state.