## Chapter 29. Intrinsic Reaction Coordinate (IRC) Calculation

Input File (`irc/irc.dat`):
Archive File (`irc/irc.arc`):
Ouput File (`irc/irc.out`):

Intrinsic Reaction Coordinate starts with a transition state and identifies a complete reaction pathway including geometries of the starting and ending points. (In this sense, IRC performs essentially the opposite function as CHN as described previously). The theory and rationale behind the Intrinsic Reaction Coordinate is discussed in detail in the section called “Intrinsic Reaction Coordinate (IRC)”. It performs the same general function as PATH, but works in Cartesian coordinates and will compute the properties of points along the reaction pathway. We have chosen the 1,3 pericyclic addition (Fulminic Acid + Ethyne → Isoxazole) as our example.

## Input File (`irc/irc.dat`):

```  am1 rhf singlet irc=0.2 t=auto t.v.=1 gradients hmin=0.00001 thermo(298,298,0)
1,3 pericyclic addition (Fulminic Acid + Ethyne --> Isoxazole)
IRC evaluation every .2 Angs with Thermo
C              0.000000  0    0.000000  0    0.000000  0    0    0    0
C              1.946000  1    0.000000  0    0.000000  0    1    0    0
C              1.229370  1  107.339845  1    0.000000  0    2    1    0
O              2.313129  1   99.348163  1    0.037655  1    3    2    1
N              1.254146  1  107.666344  1   -0.052741  1    1    2    3
H              1.076346  1  111.810298  1  179.948398  1    1    2    3
H              1.071090  1   97.176105  1  179.963434  1    2    1    5
H              1.064463  1  178.189636  1    1.192753  1    3    2    1
0              0.000000  0    0.000000  0    0.000000  0    0    0    0
```
 The keyword IRC=0.2 means that properties along the intrinsic reaction coordinate every 0.2 Angstroms. T.V.=1 computes the normal modes at the transition state and then follows the first transition vector in both directions. Thermodynamic properties will computed at each point along the intrinsic reaction coordinate. THERMO(298,298,0) specfies that the thermodynamic properties will only be calculated at 298 K.

## Archive File (`irc/irc.arc`):

``` Timestamp:  2011-08-31-12-44-54-00000017CC-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: C3H3N1O1
1,3 pericyclic addition (Fulminic Acid + Ethyne --> Isoxazole)
IRC evaluation every .2 Angs with Thermo

SCF FIELD WAS ACHIEVED

FINAL HEAT OF FORMATION   =        42.928410 kcal
=       179.655396 kJ
ELECTRONIC ENERGY         =     -2882.568977 eV
CORE-CORE REPULSION       =      1932.794871 eV
TOTAL ENERGY              =      -949.774106 eV
UNSTABLE MODE(S)          =         1 ( ESTIMATE  )
FOR REACTION COORDINATE   =        -0.930005 angstroms or radians
IONIZATION POTENTIAL      =        10.466221 eV
HOMO-LUMO GAP             =        10.640945 eV
DIPOLE                    =         2.687877 debyes
MOLECULAR WEIGHT          =        69.062800
MOLECULAR POINT GROUP     = Cs      0.100000
NO. OF FILLED LEVELS      =        13 (OCC = 2)
TOTAL NUMBER OF ORBITALS  =        23
COMPUTATION TIME          =         1.93     SECONDS

FINAL GEOMETRY OBTAINED                                       CHARGE
AM1 RHF SINGLET IRC=0.2 T=AUTO T.V.=1 GRADIENTS HMIN=0.00001 +
THERMO(298,298,0)
1,3 pericyclic addition (Fulminic Acid + Ethyne --> Isoxazole)
IRC evaluation every .2 Angs with Thermo
C    -0.597982  1   -1.024995  1   -0.000532  1      0     0     0   -0.1647
C     0.859733  1   -0.910673  1   -0.000674  1      0     0     0   -0.2328
C     1.087477  1    0.448956  1    0.000026  1      0     0     0   -0.0819
O    -0.164750  1    1.098636  1    0.000551  1      0     0     0   -0.0659
N    -1.135988  1    0.204315  1    0.000205  1      0     0     0   -0.0212
H    -1.187750  1   -1.942481  1   -0.000943  1      0     0     0    0.1899
H     1.568275  1   -1.730982  1   -0.001215  1      0     0     0    0.1759
H     1.947196  1    1.109755  1    0.000262  1      0     0     0    0.2009
0     0.000000  0    0.000000  0    0.000000  0      0     0     0

========

Timestamp:  2011-08-31-12-44-54-00000017CC-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: C3H3N1O1
1,3 pericyclic addition (Fulminic Acid + Ethyne --> Isoxazole)
IRC evaluation every .2 Angs with Thermo

SCF FIELD WAS ACHIEVED

FINAL HEAT OF FORMATION   =       117.143811 kcal
=       490.246850 kJ
ELECTRONIC ENERGY         =     -2752.950611 eV
CORE-CORE REPULSION       =      1806.394726 eV
TOTAL ENERGY              =      -946.555885 eV
UNSTABLE MODE(S)          =         1 ( ACCURATE  )
FOR REACTION COORDINATE   =         0.000000 angstroms or radians
IONIZATION POTENTIAL      =         9.738486 eV
HOMO-LUMO GAP             =         9.110038 eV
DIPOLE                    =         3.084777 debyes
MOLECULAR WEIGHT          =        69.062800
MOLECULAR POINT GROUP     = Cs      0.100000
NO. OF FILLED LEVELS      =        13 (OCC = 2)
TOTAL NUMBER OF ORBITALS  =        23
COMPUTATION TIME          =         2.00     SECONDS

FINAL GEOMETRY OBTAINED                                       CHARGE
AM1 RHF SINGLET IRC=0.2 T=AUTO T.V.=1 GRADIENTS HMIN=0.00001 +
THERMO(298,298,0)
1,3 pericyclic addition (Fulminic Acid + Ethyne --> Isoxazole)
IRC evaluation every .2 Angs with Thermo
C    -0.782850  1   -0.961074  1   -0.000471  1      0     0     0   -0.2062
C     1.163231  1   -0.960919  1   -0.000744  1      0     0     0   -0.2413
C     1.529695  1    0.212591  1   -0.000163  1      0     0     0   -0.0880
O    -0.536790  1    1.251337  1    0.000685  1      0     0     0   -0.3246
N    -1.163249  1    0.233949  1    0.000225  1      0     0     0    0.1830
H    -1.182842  1   -1.960286  1   -0.000953  1      0     0     0    0.2133
H     1.297109  1   -2.023643  1   -0.001335  1      0     0     0    0.2241
H     1.814505  1    1.238182  1    0.000350  1      0     0     0    0.2399
0     0.000000  0    0.000000  0    0.000000  0      0     0     0

========

Timestamp:  2011-08-31-12-44-54-00000017CC-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: C3H3N1O1
1,3 pericyclic addition (Fulminic Acid + Ethyne --> Isoxazole)
IRC evaluation every .2 Angs with Thermo

SCF FIELD WAS ACHIEVED

FINAL HEAT OF FORMATION   =        93.829438 kcal
=       392.676198 kJ
ELECTRONIC ENERGY         =     -2503.665059 eV
CORE-CORE REPULSION       =      1556.098187 eV
TOTAL ENERGY              =      -947.566872 eV
FOR REACTION COORDINATE   =         2.564088 angstroms or radians
IONIZATION POTENTIAL      =        10.637502 eV
HOMO-LUMO GAP             =        11.676881 eV
DIPOLE                    =         3.276322 debyes
MOLECULAR WEIGHT          =        69.062800
MOLECULAR POINT GROUP     = Cs      0.100000
NO. OF FILLED LEVELS      =        13 (OCC = 2)
TOTAL NUMBER OF ORBITALS  =        23
COMPUTATION TIME          =         2.15     SECONDS

FINAL GEOMETRY OBTAINED                                       CHARGE
AM1 RHF SINGLET IRC=0.2 T=AUTO T.V.=1 GRADIENTS HMIN=0.00001 +
THERMO(298,298,0)
1,3 pericyclic addition (Fulminic Acid + Ethyne --> Isoxazole)
IRC evaluation every .2 Angs with Thermo
C    -2.050122  1   -0.711476  1   -0.000160  1      0     0     0   -0.3020
C     2.715527  1   -1.078311  1   -0.001024  1      0     0     0   -0.2380
C     2.038821  1   -0.092396  1   -0.000398  1      0     0     0   -0.2131
O    -0.881647  1    1.326092  1    0.000774  1      0     0     0   -0.3311
N    -1.468413  1    0.300829  1    0.000304  1      0     0     0    0.3247
H    -2.571321  1   -1.635655  1   -0.000584  1      0     0     0    0.3100
H     3.319663  1   -1.949454  1   -0.001577  1      0     0     0    0.2148
H     1.431767  1    0.782303  1    0.000157  1      0     0     0    0.2348
0     0.000000  0    0.000000  0    0.000000  0      0     0     0
```
 The first geometry marks the reactant, isoxazole. This geometry is the transition state. The transition state is found when the reaction coordinate is zero. The last geometry marks the product, fulminic acid and ethyne.

## Ouput File (`irc/irc.out`):

``` Timestamp: 2011-08-31-12-44-54-00000017CC-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
*  IRC      - FOLLOW IRC, COMPUTING TRANSVERSE HESSIAN
*  T.V.=    - TRANSITION VECTOR  1 WILL BE USED FOR PATH
*  THERMO   - THERMODYNAMIC QUANTITIES TO BE CALCULATED
*  T=AUTO   - AUTOMATIC DETERMINATION OF ALLOWED TIME
*  SINGLET  - IS THE REQUIRED SPIN MULTIPLICITY
*******************************************************************************
AM1 RHF SINGLET IRC=0.2 T=AUTO T.V.=1 GRADIENTS HMIN=0.00001 +
THERMO(298,298,0)
1,3 pericyclic addition (Fulminic Acid + Ethyne --> Isoxazole)
IRC evaluation every .2 Angs with Thermo
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     C
2     C          1.94600 *                                     1
3     C          1.22937 *      107.33984 *                    2     1
4     O          2.31313 *       99.34816 *     0.03766 *      3     2     1
5     N          1.25415 *      107.66634 *    -0.05274 *      1     2     3
6     H          1.07635 *      111.81030 *   179.94840 *      1     2     3
7     H          1.07109 *       97.17611 *   179.96343 *      2     1     5
8     H          1.06446 *      178.18964 *     1.19275 *      3     2     1

MOLECULAR POINT GROUP            SYMMETRY CRITERIA
Cs                          0.10000000

SINGLET STATE CALCULATION

RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS =      13

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

CARTESIAN COORDINATES
ATOM            X               Y               Z
1 C        0.00000000      0.00000000      0.00000000
2 C        1.94600000      0.00000000      0.00000000
3 C        2.31239992      1.17349976      0.00000000
4 O        0.24569964      2.21239989      0.00150001
5 N       -0.38059996      1.19499985      0.00110000
6 H       -0.39989990     -0.99929974     -0.00089999
7 H        2.07979999     -1.06269999     -0.00030001
8 H        2.59739999      2.19910005      0.00070000

STANDARD DEVIATION ON ENERGY   (KCAL)       0.00000014508
STANDARD DEVIATION ON GRADIENT (KCAL/A,RD,RD)  0.00002156 0.00000000 0.00000000

===========================================================================
OPTION "T.V.= 1" IS ON...
NOW TO LOCATE A STATIONARY POINT BY "LTRD"
===========================================================================

24 OPTIMIZED VARIABLES, GRADIENT (COMPONENT) < 1.0D-01   CYCLES <  10

LTRD CYCLE 2  ENERGY 1.17143811D+02   RMS-G 7.96D-05   MAX-G 2.38D-04   INDEX:   1
FIRST EIGENVALUES : -4.57D+02  0.00D+00  0.00D+00  0.00D+00  0.00D+00  0.00D+00
0.00D+00  9.86D+00  3.28D+01  4.91D+01  9.42D+01  1.07D+02  1.28D+02  1.59D+02
2.82D+02  3.35D+02  3.36D+02  5.47D+02  7.94D+02  1.17D+03  1.80D+03  3.60D+03
5.11D+03  5.32D+03
ROUND-OFF STD DEV.:  3.54D-02  0.00D+00  0.00D+00  0.00D+00  0.00D+00  0.00D+00
0.00D+00  4.93D-03  1.64D-02  2.45D-02  3.54D-02  3.54D-02  3.54D-02  3.54D-02
3.54D-02  3.54D-02  3.54D-02  3.54D-02  3.54D-02  3.54D-02  3.54D-02  6.05D-02
6.37D-02  6.62D-02
COORD -7.8285D-01 -9.6107D-01 -4.7145D-04  1.1632D+00 -9.6092D-01 -7.4359D-04
1.5297D+00  2.1259D-01 -1.6297D-04 -5.3679D-01  1.2513D+00  6.8496D-04
-1.1632D+00  2.3395D-01  2.2508D-04 -1.1828D+00 -1.9603D+00 -9.5342D-04
1.2971D+00 -2.0236D+00 -1.3345D-03  1.8145D+00  1.2382D+00  3.4959D-04
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     C
2     C          1.94608 *                                     1
3     C          1.22940 *      107.34715 *                    2     1
4     O          2.31287 *       99.34439 *    -0.00001 *      3     2     1
5     N          1.25411 *      107.65273 *     0.00001 *      1     2     3
6     H          1.07630 *      111.82117 *  -179.99999 *      1     2     3
7     H          1.07112 *       97.17552 *  -179.99999 *      2     1     5
8     H          1.06440 *      178.17752 *     0.00030 *      3     2     1

TIME CONSUMPTION IN "LTRD":      0.25 SECONDS

AM1 RHF SINGLET IRC=0.2 T=AUTO T.V.=1 GRADIENTS HMIN=0.00001 +
THERMO(298,298,0)
1,3 pericyclic addition (Fulminic Acid + Ethyne --> Isoxazole)
IRC evaluation every .2 Angs with Thermo

GEOMETRY OPTIMIZED : GRADIENT NORM MINIMIZED
SCF FIELD WAS ACHIEVED

AM1 CALCULATION
VERSION 10.0.1

Aug-31-2011

FINAL HEAT OF FORMATION   =       117.143811 kcal
=       490.246850 kJ
ELECTRONIC ENERGY         =     -2752.950611 eV
CORE-CORE REPULSION       =      1806.394726 eV
TOTAL ENERGY              =      -946.555885 eV
UNSTABLE MODE(S)          =         1 ( ACCURATE  )
IONIZATION POTENTIAL      =         9.738486 eV
HOMO-LUMO GAP             =         9.110038 eV
MOLECULAR WEIGHT          =        69.062800
MOLECULAR POINT GROUP     = Cs      0.100000
NO. OF FILLED LEVELS      =        13 (OCC = 2)
TOTAL NUMBER OF ORBITALS  =        23
SCF CALCULATIONS          =        74
COMPUTATION TIME          =         0.25     SECONDS

FINAL GEOMETRY AND DERIVATIVES
1          1 C     CARTESIAN x    -0.782850     0.000043  kcal/angstrom
2          1 C     CARTESIAN y    -0.961074    -0.000079  kcal/angstrom
3          1 C     CARTESIAN z    -0.000471    -0.000004  kcal/angstrom
4          2 C     CARTESIAN x     1.163231    -0.000067  kcal/angstrom
5          2 C     CARTESIAN y    -0.960919    -0.000225  kcal/angstrom
6          2 C     CARTESIAN z    -0.000744     0.000002  kcal/angstrom
7          3 C     CARTESIAN x     1.529695     0.000048  kcal/angstrom
8          3 C     CARTESIAN y     0.212591     0.000239  kcal/angstrom
9          3 C     CARTESIAN z    -0.000163    -0.000007  kcal/angstrom
10          4 O     CARTESIAN x    -0.536790     0.000015  kcal/angstrom
11          4 O     CARTESIAN y     1.251337     0.000007  kcal/angstrom
12          4 O     CARTESIAN z     0.000685    -0.000016  kcal/angstrom
13          5 N     CARTESIAN x    -1.163249    -0.000042  kcal/angstrom
14          5 N     CARTESIAN y     0.233949     0.000139  kcal/angstrom
15          5 N     CARTESIAN z     0.000225     0.000020  kcal/angstrom
16          6 H     CARTESIAN x    -1.182842    -0.000017  kcal/angstrom
17          6 H     CARTESIAN y    -1.960286    -0.000076  kcal/angstrom
18          6 H     CARTESIAN z    -0.000953    -0.000003  kcal/angstrom
19          7 H     CARTESIAN x     1.297109     0.000001  kcal/angstrom
20          7 H     CARTESIAN y    -2.023643    -0.000028  kcal/angstrom
21          7 H     CARTESIAN z    -0.001335     0.000000  kcal/angstrom
22          8 H     CARTESIAN x     1.814505     0.000019  kcal/angstrom
23          8 H     CARTESIAN y     1.238182     0.000024  kcal/angstrom
24          8 H     CARTESIAN z     0.000350     0.000008  kcal/angstrom

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     C
2     C          1.94608 *                                     1
3     C          1.22940 *      107.34715 *                    2     1
4     O          2.31287 *       99.34439 *    -0.00001 *      3     2     1
5     N          1.25411 *      107.65273 *     0.00001 *      1     2     3
6     H          1.07630 *      111.82117 *  -179.99999 *      1     2     3
7     H          1.07112 *       97.17552 *  -179.99999 *      2     1     5
8     H          1.06440 *      178.17752 *     0.00030 *      3     2     1

MOLECULAR POINT GROUP            SYMMETRY CRITERIA
Cs                          0.10000000

RHF EIGENVALUES
-40.89460    -33.94094    -31.88560    -22.55935    -21.13160    -17.47366
-16.72952    -16.32089    -15.69646    -11.83004    -11.73863     -9.82527
-9.73849     -0.62845      1.21577      1.60110      2.10865      2.90326
3.28167      4.69084      5.13696      6.05238      8.08193

NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
ATOM            CHARGE        ATOM ELECTRON DENSITY
1 C           -0.2062          4.2062
2 C           -0.2413          4.2413
3 C           -0.0880          4.0880
4 O           -0.3246          6.3246
5 N            0.1830          4.8170
6 H            0.2133          0.7867
7 H            0.2241          0.7759
8 H            0.2399          0.7601

DIPOLE (DEBYE)   X         Y         Z       TOTAL
POINT-CHG.     0.870    -2.529    -0.001     2.674
HYBRID         0.158    -0.380     0.000     0.411
SUM            1.027    -2.909    -0.002     3.085

CARTESIAN COORDINATES
ATOM            X               Y               Z
1 C       -0.78284971     -0.96107360     -0.00047145
2 C        1.16323067     -0.96091866     -0.00074359
3 C        1.52969545      0.21259104     -0.00016297
4 O       -0.53679040      1.25133676      0.00068496
5 N       -1.16324872      0.23394874      0.00022508
6 H       -1.18284219     -1.96028596     -0.00095342
7 H        1.29710865     -2.02364348     -0.00133455
8 H        1.81450487      1.23818243      0.00034959

ATOMIC ORBITAL ELECTRON POPULATIONS
1.38878      0.67903      0.92752      1.21088      1.26062      1.00505
0.96396      1.01170      1.28479      0.84954      0.96262      0.99109
1.93357      1.45339      1.20538      1.73230      1.58504      1.19716
0.98076      1.05403      0.78675      0.77592      0.76013

===========================================================================
NOW TO FOLLOW IRC FROM 1ST SIDE OF NORMAL MODE   1
===========================================================================
REACTION PATH...VERSION 1.3 (NOVEMBER 2006)
MIN/MAX STEPS : 0.00001 0.02400 WITH REQUIRED ACCURACY :0.000004
MAX ITERATIONS=    2220         PRINTOUT LEVEL =  0
CONV. THRESHOLD ON RMS-G  =     1.0D-01
STANDARD DEVIATION ON GRADIENT  5.0D-06  0.0D+00  0.0D+00
STARTING POINT ENERGY= 1.1714D+02, RMS-G = 7.962D-05
SCREENING STEP FOR IRC =   0.200 ANGSTROMS
WEIGHTS           2.397   2.397   2.397   2.397   2.397   2.397   2.397   2.397
2.397   3.193   3.193   3.193   2.795   2.795   2.795   0.201   0.201   0.201
0.201   0.201   0.201   0.201   0.201   0.201

IRC LENGTH=     0.0000 ANGSTROMS.  ENERGY=     117.1438 KCAL/MOLE.
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     C
2     C          1.94608 *                                     1
3     C          1.22940 *      107.34715 *                    2     1
4     O          2.31287 *       99.34439 *    -0.00001 *      3     2     1
5     N          1.25411 *      107.65273 *     0.00001 *      1     2     3
6     H          1.07630 *      111.82117 *  -179.99999 *      1     2     3
7     H          1.07112 *       97.17552 *  -179.99999 *      2     1     5
8     H          1.06440 *      178.17752 *     0.00030 *      3     2     1

MOMENTS OF INERTIA (CM-1): 1.20588D-01 1.92610D-01 3.22491D-01
===> BEFORE ANNIHILATION OF IRC:

VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ  : -682.113    0.000    0.000    0.000    0.000    0.000    0.000  204.527
ERROR :    0.081    0.000    0.000    0.000    0.000    0.000    0.000    0.135

FREQ  :  207.560  469.276  480.277  665.103  690.215  785.667  823.913  881.678
ERROR :    0.140    0.209    0.065    0.258    0.067    0.095    0.234    0.340

FREQ  :  932.147 1021.970 1619.987 2013.395 2043.938 3291.028 3355.547 3408.912
ERROR :    0.458    0.222    0.034    0.047    0.034    0.091    0.087    0.111

ZERO POINT ENERGY:     32.72 kcal/mole,   ERROR:  0.001
PERCENT OF IRC IN NORMAL MODES:
100% ( -682.1)
===> AND AFTER ANNIHILATION OF IRC:

VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ  :    0.000    0.000    0.000    0.000    0.000    0.000    0.000  204.527
ERROR :    0.000    0.000    0.000    0.000    0.000    0.000    0.000    0.134

FREQ  :  207.560  469.276  480.277  665.103  690.215  785.667  823.913  881.678
ERROR :    0.140    0.209    0.065    0.258    0.068    0.095    0.229    0.340

FREQ  :  932.147 1021.970 1619.987 2013.395 2043.938 3291.028 3355.547 3408.912
ERROR :    0.449    0.220    0.034    0.047    0.034    0.091    0.087    0.112

ZERO POINT ENERGY:     32.72 kcal/mole,   ERROR:  0.001
CALCULATED THERMODYNAMIC PROPERTIES
ASSUMING NO INTERNAL ROTATIONS.
THERE ARE    17 GENUINE VIBRATIONS IN THIS SYSTEM
TEMP. (K)  PARTITION FUNCTION    ENTHALPY    HEAT CAPACITY    ENTROPY
CAL/MOL       CAL/K/MOL     CAL/K/MOL
298 VIB.   0.3630D+01        1336.26447      10.70979       7.04604
ROT.   0.6106D+05         888.30522       2.98089      24.87958
INT.   0.2216D+06        2224.56969      13.69068      31.92562
TRA.   0.5549D+27        1480.50870       4.96815      38.61362
TOT.                     3705.07839      18.65883      70.53924
ORIENTED MODE   -0.5723 -0.0102  0.0001  0.5934 -0.0366 -0.0001  0.2008 -0.0714
-0.0001 -0.1906  0.1016  0.0001  0.0809 -0.0018  0.0000 -0.1963 -0.1202  0.0000
-0.3315 -0.0988  0.0000 -0.2151  0.0385  0.0000
CRUDE MOVE ALONG THE (T.V.) MODE:
LENGTH=  0.0000  E= 1.1714D+02  RMS-G=  0.0001  (TV,G) COSINE= -0.15 +- 0.282
LENGTH=  0.0040  E= 1.1714D+02  RMS-G=  0.3473  (TV,G) COSINE= -0.90 +- 0.000
START EULER-CAUCHY PREDICTOR-CORRECTOR AT ITERATION    1
WITH ENERGY=  1.17140742D+02   RMS-G=  3.4727D-01 AND LENGTH=    0.004000
START EXPONENTIAL PREDICTOR-CORRECTOR AT ITERATION    2
WITH ENERGY=  1.17140718D+02   RMS-G=  3.4859D-01 AND LENGTH=    0.004015

IRC LENGTH=     0.4046 ANGSTROMS.  ENERGY=     105.0884 KCAL/MOLE.
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     C
2     C          2.38595 *                                     1
3     C          1.20003 *      101.76627 *                    2     1
4     O          2.52367 *      104.03046 *    -0.00001 *      3     2     1
5     N          1.19481 *       95.50532 *     0.00001 *      1     2     3
6     H          1.06619 *      108.01793 *  -179.99999 *      1     2     3
7     H          1.06056 *       83.04115 *  -179.99999 *      2     1     5
8     H          1.06260 *      177.06471 *    -0.00001 *      3     2     1

MOMENTS OF INERTIA (CM-1): 1.06529D-01 1.63843D-01 3.04534D-01
===> BEFORE ANNIHILATION OF IRC:

VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ  :    0.000    0.000    0.000    0.000    0.000    0.000   44.310  161.532
ERROR :    0.000    0.000    0.000    0.000    0.000    0.000    1.196    0.391

FREQ  :  276.711  365.059  390.443  508.657  638.417  771.836  796.732  818.250
ERROR :    0.124    0.268    0.094    0.049    0.275    0.156    0.123    0.211

FREQ  :  916.693  943.374 1619.014 2156.271 2355.866 3367.249 3413.002 3466.990
ERROR :    0.354    0.201    0.033    0.085    0.021    0.141    0.143    0.204

ZERO POINT ENERGY:     32.88 kcal/mole,   ERROR:  0.002
PERCENT OF IRC IN NORMAL MODES:
76% (  276.7) 16% (  365.1)  4% (  161.5)  1% (  771.8)
===> AND AFTER ANNIHILATION OF IRC:

VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ  :    0.000    0.000    0.000    0.000    0.000    0.000   22.663   44.310
ERROR :    0.000    0.000    0.000    0.000    0.000    0.000    0.015    1.196

FREQ  :  168.897  351.813  390.443  507.075  638.417  766.746  796.732  817.851
ERROR :    0.435    0.272    0.094    0.047    0.275    0.160    0.123    0.206

FREQ  :  916.693  940.789 1619.014 2156.268 2355.857 3364.739 3412.966 3466.990
ERROR :    0.354    0.177    0.032    0.085    0.021    0.141    0.143    0.204

ZERO POINT ENERGY:     32.50 kcal/mole,   ERROR:  0.002
CALCULATED THERMODYNAMIC PROPERTIES
ASSUMING NO INTERNAL ROTATIONS.
THERE ARE    18 GENUINE VIBRATIONS IN THIS SYSTEM
TEMP. (K)  PARTITION FUNCTION    ENTHALPY    HEAT CAPACITY    ENTROPY
CAL/MOL       CAL/K/MOL     CAL/K/MOL
298 VIB.   0.1627D+03        2338.81217      14.05770      17.96705
ROT.   0.7248D+05         888.30522       2.98089      25.22041
INT.   0.1179D+08        3227.11739      17.03859      43.18746
TRA.   0.5549D+27        1480.50870       4.96815      38.61362
TOT.                     4707.62609      22.00674      81.80109

IRC LENGTH=     0.8011 ANGSTROMS.  ENERGY=      98.1294 KCAL/MOLE.
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     C
2     C          2.79364 *                                     1
3     C          1.19643 *       99.78261 *                    2     1
4     O          2.84193 *      103.71316 *    -0.00001 *      3     2     1
5     N          1.17046 *       84.53392 *     0.00001 *      1     2     3
6     H          1.06071 *      103.68165 *  -179.99999 *      1     2     3
7     H          1.05981 *       81.29772 *  -179.99999 *      2     1     5
8     H          1.06231 *      177.42646 *    -0.00001 *      3     2     1

MOMENTS OF INERTIA (CM-1): 9.17080D-02 1.33143D-01 2.94687D-01
===> BEFORE ANNIHILATION OF IRC:

VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ  :    0.000    0.000    0.000    0.000    0.000    0.000   44.815   71.696
ERROR :    0.000    0.000    0.000    0.000    0.000    0.000    0.835    0.721

FREQ  :  107.141  165.358  309.331  339.113  654.431  660.943  795.358  805.263
ERROR :    0.730    0.169    0.099    0.092    0.173    0.184    0.171    0.119

FREQ  :  918.505  928.852 1588.955 2176.567 2542.206 3412.336 3418.173 3473.707
ERROR :    0.191    0.345    0.031    0.085    0.022    0.103    0.112    0.201

ZERO POINT ENERGY:     32.03 kcal/mole,   ERROR:  0.002
PERCENT OF IRC IN NORMAL MODES:
85% (  165.4)  9% (  107.1)  3% (  918.5)  1% (  339.1)
===> AND AFTER ANNIHILATION OF IRC:

VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ  :    0.000    0.000    0.000    0.000    0.000    0.000   16.253   44.815
ERROR :    0.000    0.000    0.000    0.000    0.000    0.000    0.017    0.835

FREQ  :   71.721  114.033  309.331  337.250  654.431  660.860  795.112  805.263
ERROR :    0.774    0.670    0.099    0.084    0.173    0.151    0.171    0.119

FREQ  :  904.446  928.852 1588.954 2176.566 2542.206 3412.294 3417.937 3473.707
ERROR :    0.160    0.345    0.031    0.085    0.022    0.104    0.114    0.201

ZERO POINT ENERGY:     31.80 kcal/mole,   ERROR:  0.002
CALCULATED THERMODYNAMIC PROPERTIES
ASSUMING NO INTERNAL ROTATIONS.
THERE ARE    18 GENUINE VIBRATIONS IN THIS SYSTEM
TEMP. (K)  PARTITION FUNCTION    ENTHALPY    HEAT CAPACITY    ENTROPY
CAL/MOL       CAL/K/MOL     CAL/K/MOL
298 VIB.   0.1028D+04        2859.19912      15.26852      23.37611
ROT.   0.8809D+05         888.30522       2.98089      25.60809
INT.   0.9052D+08        3747.50434      18.24941      48.98420
TRA.   0.5549D+27        1480.50870       4.96815      38.61362
TOT.                     5228.01304      23.21756      87.59782

IRC LENGTH=     1.1995 ANGSTROMS.  ENERGY=      95.8633 KCAL/MOLE.
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     C
2     C          3.27559 *                                     1
3     C          1.19580 *       91.95851 *                    2     1
4     O          3.10837 *      109.08376 *    -0.00001 *      3     2     1
5     N          1.16794 *       79.37496 *     0.00001 *      1     2     3
6     H          1.06025 *       99.31922 *  -179.99999 *      1     2     3
7     H          1.06000 *       89.13591 *  -179.99999 *      2     1     5
8     H          1.06248 *      178.22412 *    -0.00001 *      3     2     1

MOMENTS OF INERTIA (CM-1): 7.76551D-02 1.05397D-01 2.95026D-01
===> BEFORE ANNIHILATION OF IRC:

VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ  :  -48.404    0.000    0.000    0.000    0.000    0.000    0.000   37.881
ERROR :    1.187    0.000    0.000    0.000    0.000    0.000    0.000    0.970

FREQ  :   54.918   85.299  299.762  300.749  657.229  658.172  800.326  806.749
ERROR :    0.356    0.182    0.083    0.076    0.134    0.138    0.129    0.119

FREQ  :  923.684  930.876 1586.298 2179.282 2562.522 3413.520 3419.040 3471.699
ERROR :    0.292    0.346    0.031    0.066    0.022    0.125    0.105    0.155

ZERO POINT ENERGY:     31.71 kcal/mole,   ERROR:  0.002
PERCENT OF IRC IN NORMAL MODES:
68% (   85.3) 14% (  -48.4)  7% (   54.9)  6% (  800.3)  3% (  923.7)
===> AND AFTER ANNIHILATION OF IRC:

VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ  :  -30.991    0.000    0.000    0.000    0.000    0.000    0.000    8.633
ERROR :    1.222    0.000    0.000    0.000    0.000    0.000    0.000    0.122

FREQ  :   37.881   59.025  299.762  300.699  652.055  658.172  774.002  806.749
ERROR :    0.970    0.413    0.083    0.055    0.128    0.138    0.108    0.119

FREQ  :  912.675  930.876 1586.243 2179.281 2562.522 3411.074 3418.907 3471.576
ERROR :    0.173    0.346    0.031    0.066    0.022    0.133    0.110    0.156

ZERO POINT ENERGY:     31.54 kcal/mole,   ERROR:  0.002
TRANSVERSE MODE (CARTESIAN COORDS.) WITH  FREQUENCY:  -31.0 CM-1
-0.0181 -0.0021  0.0000  0.0953 -0.0014  0.0000 -0.1527  0.0210  0.0000  0.1306
-0.0369  0.0000  0.0501 -0.0191  0.0000 -0.0862  0.0127  0.0000  0.3194 -0.0173
-0.0001 -0.3918  0.0362  0.0001
CALCULATED THERMODYNAMIC PROPERTIES
ASSUMING NO INTERNAL ROTATIONS.
THERE ARE    17 GENUINE VIBRATIONS IN THIS SYSTEM
TEMP. (K)  PARTITION FUNCTION    ENTHALPY    HEAT CAPACITY    ENTROPY
CAL/MOL       CAL/K/MOL     CAL/K/MOL
298 VIB.   0.1179D+04        2490.10055      13.45972      22.41059
ROT.   0.1075D+06         888.30522       2.98089      26.00442
INT.   0.1268D+09        3378.40577      16.44061      48.41501
TRA.   0.5549D+27        1480.50870       4.96815      38.61362
TOT.                     4858.91447      21.40876      87.02863

IRC LENGTH=     1.5923 ANGSTROMS.  ENERGY=      94.8474 KCAL/MOLE.
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     C
2     C          3.70042 *                                     1
3     C          1.19581 *       76.63847 *                    2     1
4     O          3.14577 *      124.48099 *     0.00000 *      3     2     1
5     N          1.16778 *       77.46722 *     0.00000 *      1     2     3
6     H          1.06060 *      100.94446 *  -180.00000 *      1     2     3
7     H          1.06014 *      104.14349 *  -180.00000 *      2     1     5
8     H          1.06349 *      178.43963 *    -0.00001 *      3     2     1

MOMENTS OF INERTIA (CM-1): 7.00282D-02 9.08211D-02 3.05876D-01
===> BEFORE ANNIHILATION OF IRC:

VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ  :    0.000    0.000    0.000    0.000    0.000    0.000   46.485   52.790
ERROR :    0.000    0.000    0.000    0.000    0.000    0.000    0.787    0.614

FREQ  :   58.399   86.546  298.968  302.126  660.343  660.487  808.198  809.645
ERROR :    0.299    0.157    0.080    0.071    0.135    0.127    0.122    0.117

FREQ  :  933.077  934.299 1585.259 2178.851 2562.563 3406.391 3416.268 3468.373
ERROR :    0.287    0.335    0.030    0.074    0.022    0.123    0.108    0.168

ZERO POINT ENERGY:     31.83 kcal/mole,   ERROR:  0.002
PERCENT OF IRC IN NORMAL MODES:
45% (   46.5) 33% (   58.4) 17% (  808.2)  2% (  660.5)  2% (   86.5)
===> AND AFTER ANNIHILATION OF IRC:

VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ  :    0.000    0.000    0.000    0.000    0.000    0.000    3.433   52.789
ERROR :    0.000    0.000    0.000    0.000    0.000    0.000    0.063    0.614

FREQ  :   53.699   85.988  298.968  302.115  647.494  660.343  739.268  809.645
ERROR :    0.304    0.190    0.080    0.033    0.113    0.135    0.068    0.117

FREQ  :  930.665  934.299 1585.162 2178.841 2562.563 3399.513 3416.172 3467.743
ERROR :    0.086    0.335    0.030    0.074    0.022    0.127    0.111    0.171

ZERO POINT ENERGY:     31.62 kcal/mole,   ERROR:  0.001
CALCULATED THERMODYNAMIC PROPERTIES
ASSUMING NO INTERNAL ROTATIONS.
THERE ARE    18 GENUINE VIBRATIONS IN THIS SYSTEM
TEMP. (K)  PARTITION FUNCTION    ENTHALPY    HEAT CAPACITY    ENTROPY
CAL/MOL       CAL/K/MOL     CAL/K/MOL
298 VIB.   0.6970D+04        2966.88780      15.44885      27.54208
ROT.   0.1198D+06         888.30522       2.98089      26.21915
INT.   0.8351D+09        3855.19302      18.42974      53.76122
TRA.   0.5549D+27        1480.50870       4.96815      38.61362
TOT.                     5335.70172      23.39789      92.37485

IRC LENGTH=     1.9859 ANGSTROMS.  ENERGY=      94.2536 KCAL/MOLE.
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     C
2     C          4.12540 *                                     1
3     C          1.19582 *       63.29441 *                    2     1
4     O          3.17624 *      138.72262 *     0.00000 *      3     2     1
5     N          1.16759 *       73.89232 *     0.00000 *      1     2     3
6     H          1.06084 *      105.12016 *  -180.00000 *      1     2     3
7     H          1.06019 *      117.16998 *  -180.00000 *      2     1     5
8     H          1.06438 *      179.32146 *    -0.00001 *      3     2     1

MOMENTS OF INERTIA (CM-1): 6.35520D-02 7.90714D-02 3.23799D-01
===> BEFORE ANNIHILATION OF IRC:

VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ  :    0.000    0.000    0.000    0.000    0.000    0.000   39.072   59.160
ERROR :    0.000    0.000    0.000    0.000    0.000    0.000    0.747    0.515

FREQ  :   66.064  143.547  297.979  302.081  661.440  661.976  811.440  819.035
ERROR :    0.230    0.112    0.081    0.072    0.136    0.127    0.115    0.109

FREQ  :  936.009  952.418 1584.216 2178.356 2562.752 3398.308 3414.235 3466.175
ERROR :    0.321    0.285    0.033    0.079    0.024    0.145    0.129    0.173

ZERO POINT ENERGY:     31.95 kcal/mole,   ERROR:  0.002
PERCENT OF IRC IN NORMAL MODES:
80% (   39.1)  6% (  819.0)  6% (   66.1)  5% (  662.0)  1% (  143.5)
===> AND AFTER ANNIHILATION OF IRC:

VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ  :    0.000    0.000    0.000    0.000    0.000    0.000    1.179   59.160
ERROR :    0.000    0.000    0.000    0.000    0.000    0.000    0.022    0.515

FREQ  :   64.577  142.746  297.979  302.070  643.283  661.440  794.337  811.440
ERROR :    0.231    0.124    0.081    0.040    0.121    0.136    0.087    0.115

FREQ  :  936.009  948.720 1584.042 2178.355 2562.677 3388.379 3413.540 3465.119
ERROR :    0.321    0.112    0.033    0.079    0.024    0.154    0.134    0.177

ZERO POINT ENERGY:     31.81 kcal/mole,   ERROR:  0.001
CALCULATED THERMODYNAMIC PROPERTIES
ASSUMING NO INTERNAL ROTATIONS.
THERE ARE    18 GENUINE VIBRATIONS IN THIS SYSTEM
TEMP. (K)  PARTITION FUNCTION    ENTHALPY    HEAT CAPACITY    ENTROPY
CAL/MOL       CAL/K/MOL     CAL/K/MOL
298 VIB.   0.1057D+05        2869.48733      15.27772      28.04322
ROT.   0.1310D+06         888.30522       2.98089      26.39665
INT.   0.1385D+10        3757.79255      18.25861      54.43986
TRA.   0.5549D+27        1480.50870       4.96815      38.61362
TOT.                     5238.30125      23.22676      93.05348

IRC LENGTH=     2.3798 ANGSTROMS.  ENERGY=      93.9350 KCAL/MOLE.
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     C
2     C          4.57308 *                                     1
3     C          1.19581 *       54.73750 *                    2     1
4     O          3.23024 *      147.06818 *     0.00000 *      3     2     1
5     N          1.16755 *       67.82904 *     0.00000 *      1     2     3
6     H          1.06097 *      111.59483 *  -180.00000 *      1     2     3
7     H          1.06015 *      125.58271 *  -180.00000 *      2     1     5
8     H          1.06462 *      179.62874 *     0.00000 *      3     2     1

MOMENTS OF INERTIA (CM-1): 5.72498D-02 6.85644D-02 3.46924D-01
===> BEFORE ANNIHILATION OF IRC:

VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ  :    0.000    0.000    0.000    0.000    0.000    0.000   26.677   63.034
ERROR :    0.000    0.000    0.000    0.000    0.000    0.000    1.104    0.472

FREQ  :   68.477  143.158  297.425  301.042  661.894  662.653  811.947  819.791
ERROR :    0.211    0.126    0.082    0.073    0.137    0.128    0.113    0.103

FREQ  :  936.715  953.952 1584.006 2178.329 2562.860 3395.741 3412.681 3465.913
ERROR :    0.314    0.278    0.032    0.083    0.023    0.138    0.124    0.179

ZERO POINT ENERGY:     31.94 kcal/mole,   ERROR:  0.002
PERCENT OF IRC IN NORMAL MODES:
87% (   26.7)  7% (  662.7)  4% (  819.8)
===> AND AFTER ANNIHILATION OF IRC:

VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ  :    0.000    0.000    0.000    0.000    0.000    0.000    1.090   63.034
ERROR :    0.000    0.000    0.000    0.000    0.000    0.000    0.045    0.472

FREQ  :   68.472  142.489  297.425  301.025  637.485  661.894  804.516  811.947
ERROR :    0.198    0.130    0.082    0.039    0.130    0.137    0.091    0.113

FREQ  :  936.715  950.694 1583.232 2178.323 2562.646 3387.307 3411.024 3464.949
ERROR :    0.314    0.104    0.032    0.083    0.023    0.147    0.129    0.184

ZERO POINT ENERGY:     31.82 kcal/mole,   ERROR:  0.001
CALCULATED THERMODYNAMIC PROPERTIES
ASSUMING NO INTERNAL ROTATIONS.
THERE ARE    18 GENUINE VIBRATIONS IN THIS SYSTEM
TEMP. (K)  PARTITION FUNCTION    ENTHALPY    HEAT CAPACITY    ENTROPY
CAL/MOL       CAL/K/MOL     CAL/K/MOL
298 VIB.   0.1034D+05        2860.60397      15.26742      27.96850
ROT.   0.1432D+06         888.30522       2.98089      26.57354
INT.   0.1480D+10        3748.90919      18.24831      54.54205
TRA.   0.5549D+27        1480.50870       4.96815      38.61362
TOT.                     5229.41789      23.21646      93.15567

WHAO ... CONVERGENCE ACHIEVED.

AM1 RHF SINGLET IRC=0.2 T=AUTO T.V.=1 GRADIENTS HMIN=0.00001 +
THERMO(298,298,0)
1,3 pericyclic addition (Fulminic Acid + Ethyne --> Isoxazole)
IRC evaluation every .2 Angs with Thermo

GEOMETRY OPTIMIZED : GRADIENT NORM MINIMIZED
SCF FIELD WAS ACHIEVED

AM1 CALCULATION
VERSION 10.0.1

Aug-31-2011

FINAL HEAT OF FORMATION   =        93.829438 kcal
=       392.676198 kJ
ELECTRONIC ENERGY         =     -2503.665059 eV
CORE-CORE REPULSION       =      1556.098187 eV
TOTAL ENERGY              =      -947.566872 eV
UNSTABLE MODE(S)          =         0 ( ESTIMATE  )
IONIZATION POTENTIAL      =        10.637502 eV
HOMO-LUMO GAP             =        11.676881 eV
MOLECULAR WEIGHT          =        69.062800
MOLECULAR POINT GROUP     = Cs      0.100000
NO. OF FILLED LEVELS      =        13 (OCC = 2)
TOTAL NUMBER OF ORBITALS  =        23
SCF CALCULATIONS          =      1476
COMPUTATION TIME          =         1.29     SECONDS

FINAL GEOMETRY AND DERIVATIVES
1          1 C     CARTESIAN x    -2.050122     0.294513  kcal/angstrom
2          1 C     CARTESIAN y    -0.711476    -0.102539  kcal/angstrom
3          1 C     CARTESIAN z    -0.000160    -0.000096  kcal/angstrom
4          2 C     CARTESIAN x     2.715527    -0.281017  kcal/angstrom
5          2 C     CARTESIAN y    -1.078311    -0.060984  kcal/angstrom
6          2 C     CARTESIAN z    -0.001024     0.000006  kcal/angstrom
7          3 C     CARTESIAN x     2.038821    -0.110084  kcal/angstrom
8          3 C     CARTESIAN y    -0.092396     0.061408  kcal/angstrom
9          3 C     CARTESIAN z    -0.000398     0.000048  kcal/angstrom
10          4 O     CARTESIAN x    -0.881647    -0.057448  kcal/angstrom
11          4 O     CARTESIAN y     1.326092     0.124278  kcal/angstrom
12          4 O     CARTESIAN z     0.000774     0.000075  kcal/angstrom
13          5 N     CARTESIAN x    -1.468413     0.149112  kcal/angstrom
14          5 N     CARTESIAN y     0.300829    -0.005522  kcal/angstrom
15          5 N     CARTESIAN z     0.000304    -0.000024  kcal/angstrom
16          6 H     CARTESIAN x    -2.571321     0.037649  kcal/angstrom
17          6 H     CARTESIAN y    -1.635655    -0.016468  kcal/angstrom
18          6 H     CARTESIAN z    -0.000584    -0.000014  kcal/angstrom
19          7 H     CARTESIAN x     3.319663    -0.035667  kcal/angstrom
20          7 H     CARTESIAN y    -1.949454    -0.014759  kcal/angstrom
21          7 H     CARTESIAN z    -0.001577    -0.000003  kcal/angstrom
22          8 H     CARTESIAN x     1.431767     0.002943  kcal/angstrom
23          8 H     CARTESIAN y     0.782303     0.014586  kcal/angstrom
24          8 H     CARTESIAN z     0.000157     0.000007  kcal/angstrom

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     C
2     C          4.77975 *                                     1
3     C          1.19581 *       51.13365 *                    2     1
4     O          3.24673 *      150.37081 *     0.00000 *      3     2     1
5     N          1.16754 *       64.51836 *     0.00000 *      1     2     3
6     H          1.06102 *      115.01958 *  -180.00000 *      1     2     3
7     H          1.06013 *      129.14288 *  -180.00000 *      2     1     5
8     H          1.06471 *      179.70349 *     0.00000 *      3     2     1

MOLECULAR POINT GROUP            SYMMETRY CRITERIA
Cs                          0.10000000

RHF EIGENVALUES
-41.60459    -35.39425    -32.85704    -22.49253    -20.44382    -18.67935
-17.77714    -17.76980    -15.20402    -11.34778    -11.33873    -10.63991
-10.63750      1.03938      1.04113      1.15559      2.19873      2.20864
3.80774      4.07830      5.35278      6.90497      8.16119

NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
ATOM            CHARGE        ATOM ELECTRON DENSITY
1 C           -0.3020          4.3020
2 C           -0.2380          4.2380
3 C           -0.2131          4.2131
4 O           -0.3311          6.3311
5 N            0.3247          4.6753
6 H            0.3100          0.6900
7 H            0.2148          0.7852
8 H            0.2348          0.7652

DIPOLE (DEBYE)   X         Y         Z       TOTAL
POINT-CHG.    -1.895    -2.845    -0.001     3.418
HYBRID         0.117     0.093     0.000     0.149
SUM           -1.778    -2.752    -0.001     3.276

CARTESIAN COORDINATES
ATOM            X               Y               Z
1 C       -2.05012165     -0.71147619     -0.00015988
2 C        2.71552713     -1.07831103     -0.00102379
3 C        2.03882050     -0.09239618     -0.00039844
4 O       -0.88164722      1.32609152      0.00077352
5 N       -1.46841325      0.30082857      0.00030369
6 H       -2.57132119     -1.63565504     -0.00058447
7 H        3.31966327     -1.94945424     -0.00157720
8 H        1.43176660      0.78230288      0.00015729

ATOMIC ORBITAL ELECTRON POPULATIONS
1.27370      1.02864      0.90905      1.09063      1.25995      0.99227
0.97552      1.01031      1.26766      0.98378      0.97196      0.98969
1.93785      1.54211      1.08643      1.76473      1.38154      1.10983
1.03929      1.14463      0.68998      0.78521      0.76523

===========================================================================
NOW TO FOLLOW IRC FROM 2ND SIDE OF NORMAL MODE   1
===========================================================================

IRC LENGTH=     0.0000 ANGSTROMS.  ENERGY=     117.1438 KCAL/MOLE.
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     C
2     C          1.94608 *                                     1
3     C          1.22940 *      107.34715 *                    2     1
4     O          2.31287 *       99.34439 *    -0.00001 *      3     2     1
5     N          1.25411 *      107.65273 *     0.00001 *      1     2     3
6     H          1.07630 *      111.82117 *  -179.99999 *      1     2     3
7     H          1.07112 *       97.17552 *  -179.99999 *      2     1     5
8     H          1.06440 *      178.17752 *     0.00030 *      3     2     1

MOMENTS OF INERTIA (CM-1): 1.20588D-01 1.92610D-01 3.22491D-01
===> BEFORE ANNIHILATION OF IRC:

VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ  : -682.113    0.000    0.000    0.000    0.000    0.000    0.000  204.527
ERROR :    0.081    0.000    0.000    0.000    0.000    0.000    0.000    0.135

FREQ  :  207.560  469.276  480.277  665.103  690.215  785.667  823.913  881.678
ERROR :    0.140    0.209    0.065    0.258    0.067    0.095    0.234    0.340

FREQ  :  932.147 1021.970 1619.987 2013.395 2043.938 3291.028 3355.547 3408.912
ERROR :    0.458    0.222    0.034    0.047    0.034    0.091    0.087    0.111

ZERO POINT ENERGY:     32.72 kcal/mole,   ERROR:  0.001
PERCENT OF IRC IN NORMAL MODES:
100% ( -682.1)
===> AND AFTER ANNIHILATION OF IRC:

VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ  :    0.000    0.000    0.000    0.000    0.000    0.000    0.000  204.527
ERROR :    0.000    0.000    0.000    0.000    0.000    0.000    0.000    0.134

FREQ  :  207.560  469.276  480.277  665.103  690.215  785.667  823.913  881.678
ERROR :    0.140    0.209    0.065    0.258    0.068    0.095    0.229    0.340

FREQ  :  932.147 1021.970 1619.987 2013.395 2043.938 3291.028 3355.547 3408.912
ERROR :    0.449    0.220    0.034    0.047    0.034    0.091    0.087    0.112

ZERO POINT ENERGY:     32.72 kcal/mole,   ERROR:  0.001
CALCULATED THERMODYNAMIC PROPERTIES
ASSUMING NO INTERNAL ROTATIONS.
THERE ARE    17 GENUINE VIBRATIONS IN THIS SYSTEM
TEMP. (K)  PARTITION FUNCTION    ENTHALPY    HEAT CAPACITY    ENTROPY
CAL/MOL       CAL/K/MOL     CAL/K/MOL
298 VIB.   0.3630D+01        1336.26447      10.70979       7.04604
ROT.   0.6106D+05         888.30522       2.98089      24.87958
INT.   0.2216D+06        2224.56969      13.69068      31.92562
TRA.   0.5549D+27        1480.50870       4.96815      38.61362
TOT.                     3705.07839      18.65883      70.53924
ORIENTED MODE    0.5723  0.0102 -0.0001 -0.5934  0.0366  0.0001 -0.2008  0.0714
0.0001  0.1906 -0.1016 -0.0001 -0.0809  0.0018  0.0000  0.1963  0.1202  0.0000
0.3315  0.0988  0.0000  0.2151 -0.0385  0.0000
CRUDE MOVE ALONG THE (T.V.) MODE:
LENGTH=  0.0000  E= 1.1714D+02  RMS-G=  0.0001  (TV,G) COSINE=  0.15 +- 0.282
LENGTH=  0.0040  E= 1.1714D+02  RMS-G=  0.3531  (TV,G) COSINE= -0.90 +- 0.000
START EULER-CAUCHY PREDICTOR-CORRECTOR AT ITERATION    1
WITH ENERGY=  1.17140706D+02   RMS-G=  3.5310D-01 AND LENGTH=    0.004000
START EXPONENTIAL PREDICTOR-CORRECTOR AT ITERATION    2
WITH ENERGY=  1.17140682D+02   RMS-G=  3.5448D-01 AND LENGTH=    0.004016

IRC LENGTH=     0.3996 ANGSTROMS.  ENERGY=      89.2690 KCAL/MOLE.
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     C
2     C          1.50656 *                                     1
3     C          1.30660 *      112.31689 *                    2     1
4     O          2.05460 *       95.28787 *    -0.00001 *      3     2     1
5     N          1.32888 *      115.90577 *     0.00001 *      1     2     3
6     H          1.09154 *      121.24042 *  -179.99999 *      1     2     3
7     H          1.09513 *      116.53664 *  -179.99999 *      2     1     5
8     H          1.06538 *      169.20104 *   179.99999 *      3     2     1

MOMENTS OF INERTIA (CM-1): 1.37180D-01 2.31970D-01 3.35705D-01
===> BEFORE ANNIHILATION OF IRC:

VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ  : -410.658    0.000    0.000    0.000    0.000    0.000    0.000  422.801
ERROR :    0.106    0.000    0.000    0.000    0.000    0.000    0.000    0.167

FREQ  :  524.853  712.623  735.341  820.530  821.968  940.537  941.644 1085.115
ERROR :    0.098    0.088    0.099    0.148    0.279    0.105    0.040    0.295

FREQ  : 1132.630 1204.968 1608.810 1719.155 1803.983 3209.048 3230.111 3372.342
ERROR :    0.056    0.117    0.020    0.020    0.022    0.080    0.077    0.053

ZERO POINT ENERGY:     34.71 kcal/mole,   ERROR:  0.001
PERCENT OF IRC IN NORMAL MODES:
89% ( -410.7)  4% ( 1132.6)  4% ( 1085.1)  1% ( 1205.0)
===> AND AFTER ANNIHILATION OF IRC:

VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ  :  -40.621    0.000    0.000    0.000    0.000    0.000    0.000  422.801
ERROR :    0.015    0.000    0.000    0.000    0.000    0.000    0.000    0.167

FREQ  :  524.853  709.046  735.341  820.530  821.868  940.537  941.643 1048.269
ERROR :    0.098    0.078    0.099    0.148    0.287    0.105    0.038    0.159

FREQ  : 1117.465 1200.317 1608.106 1718.790 1803.936 3204.871 3229.977 3372.306
ERROR :    0.134    0.132    0.019    0.020    0.022    0.068    0.076    0.049

ZERO POINT ENERGY:     34.61 kcal/mole,   ERROR:  0.001
TRANSVERSE MODE (CARTESIAN COORDS.) WITH  FREQUENCY:  -40.6 CM-1
0.0288 -0.0218  0.0000  0.0292 -0.1066 -0.0001  0.1108 -0.1418 -0.0001  0.1274
-0.0264  0.0000  0.0885  0.0087  0.0000 -0.0195  0.0065  0.0000 -0.0337 -0.1402
-0.0001  0.1402 -0.1606 -0.0001
CALCULATED THERMODYNAMIC PROPERTIES
ASSUMING NO INTERNAL ROTATIONS.
THERE ARE    17 GENUINE VIBRATIONS IN THIS SYSTEM
TEMP. (K)  PARTITION FUNCTION    ENTHALPY    HEAT CAPACITY    ENTROPY
CAL/MOL       CAL/K/MOL     CAL/K/MOL
298 VIB.   0.1431D+01         637.20876       7.21888       2.85098
ROT.   0.5113D+05         888.30522       2.98089      24.52683
INT.   0.7318D+05        1525.51398      10.19977      27.37781
TRA.   0.5549D+27        1480.50870       4.96815      38.61362
TOT.                     3006.02268      15.16792      65.99143

IRC LENGTH=     0.8035 ANGSTROMS.  ENERGY=      50.0468 KCAL/MOLE.
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     C
2     C          1.47320 *                                     1
3     C          1.35793 *      105.23175 *                    2     1
4     O          1.55724 *      104.98916 *     0.00000 *      3     2     1
5     N          1.33497 *      111.69036 *     0.00000 *      1     2     3
6     H          1.09093 *      125.08264 *  -180.00000 *      1     2     3
7     H          1.08686 *      123.11945 *  -180.00000 *      2     1     5
8     H          1.07871 *      142.82510 *   180.00000 *      3     2     1

MOMENTS OF INERTIA (CM-1): 1.53502D-01 2.90162D-01 3.25920D-01
===> BEFORE ANNIHILATION OF IRC:

VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ  :    0.000    0.000    0.000    0.000    0.000    0.000  540.817  588.547
ERROR :    0.000    0.000    0.000    0.000    0.000    0.000    0.233    0.038

FREQ  :  588.922  846.617  872.425  901.109  958.634  969.087 1075.789 1112.523
ERROR :    0.109    0.100    0.118    0.037    0.113    0.043    0.255    0.301

FREQ  : 1212.964 1340.871 1472.336 1663.795 1737.227 3237.563 3274.900 3309.841
ERROR :    0.093    0.034    0.025    0.021    0.015    0.059    0.088    0.055

ZERO POINT ENERGY:     36.73 kcal/mole,   ERROR:  0.001
PERCENT OF IRC IN NORMAL MODES:
94% (  588.5)  1% (    0.0)  1% (  969.1)
===> AND AFTER ANNIHILATION OF IRC:

VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ  :    0.000    0.000    0.000    0.000    0.000    0.000   81.604  540.817
ERROR :    0.000    0.000    0.000    0.000    0.000    0.000    0.015    0.233

FREQ  :  588.922  846.617  872.425  898.936  958.634  965.249 1074.438 1110.495
ERROR :    0.109    0.100    0.118    0.038    0.113    0.047    0.251    0.298

FREQ  : 1210.119 1340.513 1472.154 1663.791 1737.180 3235.925 3274.384 3305.844
ERROR :    0.079    0.030    0.025    0.023    0.015    0.052    0.094    0.053

ZERO POINT ENERGY:     35.98 kcal/mole,   ERROR:  0.001
CALCULATED THERMODYNAMIC PROPERTIES
ASSUMING NO INTERNAL ROTATIONS.
THERE ARE    18 GENUINE VIBRATIONS IN THIS SYSTEM
TEMP. (K)  PARTITION FUNCTION    ENTHALPY    HEAT CAPACITY    ENTROPY
CAL/MOL       CAL/K/MOL     CAL/K/MOL
298 VIB.   0.3815D+01         930.55428       7.68881       5.78326
ROT.   0.4386D+05         888.30522       2.98089      24.22212
INT.   0.1673D+06        1818.85950      10.66970      30.00538
TRA.   0.5549D+27        1480.50870       4.96815      38.61362
TOT.                     3299.36820      15.63785      68.61900

WHAO ... CONVERGENCE ACHIEVED.

AM1 RHF SINGLET IRC=0.2 T=AUTO T.V.=1 GRADIENTS HMIN=0.00001 +
THERMO(298,298,0)
1,3 pericyclic addition (Fulminic Acid + Ethyne --> Isoxazole)
IRC evaluation every .2 Angs with Thermo

GEOMETRY OPTIMIZED : GRADIENT NORM MINIMIZED
SCF FIELD WAS ACHIEVED

AM1 CALCULATION
VERSION 10.0.1

Aug-31-2011

FINAL HEAT OF FORMATION   =        42.928410 kcal
=       179.655396 kJ
ELECTRONIC ENERGY         =     -2882.568977 eV
CORE-CORE REPULSION       =      1932.794871 eV
TOTAL ENERGY              =      -949.774106 eV
UNSTABLE MODE(S)          =         1 ( ESTIMATE  )
IONIZATION POTENTIAL      =        10.466221 eV
HOMO-LUMO GAP             =        10.640945 eV
MOLECULAR WEIGHT          =        69.062800
MOLECULAR POINT GROUP     = Cs      0.100000
NO. OF FILLED LEVELS      =        13 (OCC = 2)
TOTAL NUMBER OF ORBITALS  =        23
SCF CALCULATIONS          =      1829
COMPUTATION TIME          =         1.67     SECONDS

FINAL GEOMETRY AND DERIVATIVES
1          1 C     CARTESIAN x    -0.597982     0.066307  kcal/angstrom
2          1 C     CARTESIAN y    -1.024995     0.207588  kcal/angstrom
3          1 C     CARTESIAN z    -0.000532     0.000103  kcal/angstrom
4          2 C     CARTESIAN x     0.859733     0.182734  kcal/angstrom
5          2 C     CARTESIAN y    -0.910673    -0.055077  kcal/angstrom
6          2 C     CARTESIAN z    -0.000674    -0.000056  kcal/angstrom
7          3 C     CARTESIAN x     1.087477     0.103715  kcal/angstrom
8          3 C     CARTESIAN y     0.448956    -0.107976  kcal/angstrom
9          3 C     CARTESIAN z     0.000026    -0.000072  kcal/angstrom
10          4 O     CARTESIAN x    -0.164750    -0.120637  kcal/angstrom
11          4 O     CARTESIAN y     1.098636    -0.107809  kcal/angstrom
12          4 O     CARTESIAN z     0.000551    -0.000042  kcal/angstrom
13          5 N     CARTESIAN x    -1.135988    -0.229419  kcal/angstrom
14          5 N     CARTESIAN y     0.204315     0.078942  kcal/angstrom
15          5 N     CARTESIAN z     0.000205     0.000075  kcal/angstrom
16          6 H     CARTESIAN x    -1.187750     0.025549  kcal/angstrom
17          6 H     CARTESIAN y    -1.942481     0.004974  kcal/angstrom
18          6 H     CARTESIAN z    -0.000943    -0.000001  kcal/angstrom
19          7 H     CARTESIAN x     1.568275    -0.019168  kcal/angstrom
20          7 H     CARTESIAN y    -1.730982    -0.034764  kcal/angstrom
21          7 H     CARTESIAN z    -0.001215    -0.000016  kcal/angstrom
22          8 H     CARTESIAN x     1.947196    -0.009082  kcal/angstrom
23          8 H     CARTESIAN y     1.109755     0.014123  kcal/angstrom
24          8 H     CARTESIAN z     0.000262     0.000009  kcal/angstrom

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     C
2     C          1.46219 *                                     1
3     C          1.37857 *      103.99329 *                    2     1
4     O          1.41073 *      107.91214 *     0.00000 *      3     2     1
5     N          1.34188 *      109.15227 *     0.00000 *      1     2     3
6     H          1.09069 *      127.21749 *  -180.00000 *      1     2     3
7     H          1.08395 *      126.33457 *  -180.00000 *      2     1     5
8     H          1.08433 *      137.05570 *   180.00000 *      3     2     1

MOLECULAR POINT GROUP            SYMMETRY CRITERIA
Cs                          0.10000000

RHF EIGENVALUES
-42.44108    -33.75468    -31.57447    -23.27641    -23.24870    -18.42994
-16.76945    -16.10024    -14.50579    -14.10089    -12.50337    -11.30678
-10.46622      0.17472      1.16762      2.26260      3.18263      3.35770
3.87657      4.29962      4.48355      4.97633      6.47806

NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
ATOM            CHARGE        ATOM ELECTRON DENSITY
1 C           -0.1647          4.1647
2 C           -0.2328          4.2328
3 C           -0.0819          4.0819
4 O           -0.0659          6.0659
5 N           -0.0212          5.0212
6 H            0.1899          0.8101
7 H            0.1759          0.8241
8 H            0.2009          0.7991

DIPOLE (DEBYE)   X         Y         Z       TOTAL
POINT-CHG.     1.373    -0.880    -0.001     1.630
HYBRID         0.851    -0.631     0.000     1.059
SUM            2.223    -1.511    -0.001     2.688

CARTESIAN COORDINATES
ATOM            X               Y               Z
1 C       -0.59798247     -1.02499519     -0.00053173
2 C        0.85973314     -0.91067330     -0.00067403
3 C        1.08747746      0.44895613      0.00002602
4 O       -0.16474984      1.09863600      0.00055084
5 N       -1.13598846      0.20431490      0.00020524
6 H       -1.18774977     -1.94248129     -0.00094315
7 H        1.56827495     -1.73098151     -0.00121469
8 H        1.94719617      1.10975474      0.00026152

ATOMIC ORBITAL ELECTRON POPULATIONS
1.27293      0.92361      0.97268      0.99553      1.23784      0.95065
0.94824      1.09604      1.27297      0.88784      0.92491      0.99621
1.88870      1.12270      1.31015      1.74440      1.79055      1.08948
0.97339      1.16782      0.81014      0.82409      0.79914

ELAPSED WALL CLOCK TIME :      2.08 SECONDS
FULL COMPUTATION TIME :      2.15 SECONDS
```
 The first stage of T.V.=1 is to optimize the input geometry to a transition state using LTRD. The heat of formation and other properties of the transition state. The geometry of the transition state. The second stage of T.V.=1 is to follow eigenvector one of the transition state in the positive direction. The information listed here describes the algorithms and criteria that will be used in the calculation. The final geometry in the positive direction. Distance along intrinsic reaction coordinate is 2.3798 Å. Vibrational frequencies for the final geometry in the positive direction. Thermodynamic properties for the final geometry in the positive direction. As requested, properties are only given at temperature 298 K. The final properties and geometry from following the first eigenvector of the transition state in the positive direction. This geometry is reaction product, fulminic acid + ethyne. The third stage of T.V.=1 is to follow the first eigenvector of the transition state in the negative direction. The final geometry in the negative direction. Distance along intrinsic reaction coordinate is 0.8035 Å. Vibrational frequencies for the final geometry in the negative direction. Thermodynamic properties for the final geometry in the negative direction. As requested, properties are only given at temperature 298 K. The final properties and geometry from following the first eigenvector of the transition state in the negative direction. This geometry is reactants, isoxazole.