| Chapter 22. Intrinsic Reaction Coordinate (IRC) Calculation | ||
|---|---|---|
|
Part II. AMPAC™ 9 Examples |  |
| Chapter 22. Intrinsic Reaction Coordinate (IRC) Calculation | ||
|---|---|---|
|
|
Part II. AMPAC™ 9 Examples | |
Table of Contents
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.
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 1st transition vector in both directions. THERMO means that thermodynamic properties will computed at each point along the intrinsic reaction coordinate. THERMO(298,298,0) computes the thermodynamic properties only at 298 K. |
Timestamp: 2008-05-16-13-02-30-0007354051-hpux
User Info: semo, hosea.semichem-private
SUMMARY OF AM1 CALCULATION
May-16-2008
AMPAC Version 9.00.1
Presented by:
Semichem, Inc.
12456 W 62nd Terrace - Suite D
Shawnee KS 66216
(913)268-3271
(913)268-3445 (fax)
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 = 42.928413 kcal
= 179.655407 kJ
ELECTRONIC ENERGY = -2882.568958 eV
CORE-CORE REPULSION = 1932.794851 eV
TOTAL ENERGY = -949.774106 eV
GRADIENT NORM = 0.440379
RMS GRADIENT NORM = 0.089892
UNSTABLE MODE(S) = 1 ( ESTIMATE )
FOR REACTION COORDINATE = -0.930000 angstroms or radians
DIPOLE = 2.687877 debyes
NO. OF FILLED LEVELS = 13 (OCC = 2)
KOOPMAN IONIZATION POTENTIAL = 10.47 eV
MOLECULAR POINT GROUP = Cs 0.100000
MOLECULAR WEIGHT = 69.063
COMPUTATION TIME = 5.62 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: 2008-05-16-13-02-30-0007354051-hpux
User Info: semo, hosea.semichem-private
SUMMARY OF AM1 CALCULATION
May-16-2008
AMPAC Version 9.00.1
Presented by:
Semichem, Inc.
12456 W 62nd Terrace - Suite D
Shawnee KS 66216
(913)268-3271
(913)268-3445 (fax)
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 = 117.143813 kcal 
= 490.246857 kJ
ELECTRONIC ENERGY = -2752.950615 eV
CORE-CORE REPULSION = 1806.394729 eV
TOTAL ENERGY = -946.555885 eV
GRADIENT NORM = 0.000410
RMS GRADIENT NORM = 0.000084
UNSTABLE MODE(S) = 1 ( ACCURATE )
FOR REACTION COORDINATE = 0.000000 angstroms or radians
DIPOLE = 3.084776 debyes
NO. OF FILLED LEVELS = 13 (OCC = 2)
KOOPMAN IONIZATION POTENTIAL = 9.74 eV
MOLECULAR POINT GROUP = Cs 0.100000
MOLECULAR WEIGHT = 69.063
COMPUTATION TIME = 5.66 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: 2008-05-16-13-02-30-0007354051-hpux
User Info: semo, hosea.semichem-private
SUMMARY OF AM1 CALCULATION
May-16-2008
AMPAC Version 9.00.1
Presented by:
Semichem, Inc.
12456 W 62nd Terrace - Suite D
Shawnee KS 66216
(913)268-3271
(913)268-3445 (fax)
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 = 93.829437 kcal 
= 392.676194 kJ
ELECTRONIC ENERGY = -2503.664772 eV
CORE-CORE REPULSION = 1556.097899 eV
TOTAL ENERGY = -947.566872 eV
GRADIENT NORM = 0.490141
RMS GRADIENT NORM = 0.100050
FOR REACTION COORDINATE = 2.564429 angstroms or radians
DIPOLE = 3.276323 debyes
NO. OF FILLED LEVELS = 13 (OCC = 2)
KOOPMAN IONIZATION POTENTIAL = 10.64 eV
MOLECULAR POINT GROUP = Cs 0.100000
MOLECULAR WEIGHT = 69.063
COMPUTATION TIME = 5.75 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 -2.050124 1 -0.711476 1 -0.000160 1 0 0 0 -0.3020
C 2.715530 1 -1.078309 1 -0.001024 1 0 0 0 -0.2380
C 2.038822 1 -0.092396 1 -0.000398 1 0 0 0 -0.2131
O -0.881647 1 1.326090 1 0.000773 1 0 0 0 -0.3311
N -1.468415 1 0.300828 1 0.000304 1 0 0 0 0.3247
H -2.571325 1 -1.635654 1 -0.000585 1 0 0 0 0.3100
H 3.319668 1 -1.949451 1 -0.001577 1 0 0 0 0.2148
H 1.431766 1 0.782302 1 0.000157 1 0 0 0 0.2348
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
Timestamp: 2008-05-16-13-02-30-0007354051-hpux
User Info: semo, hosea.semichem-private
*******************************************************************************
AM1 CALCULATION RESULTS
*******************************************************************************
* AMPAC Version 9.00.1
* Presented by:
*
* Semichem, Inc.
* 12456 W 62nd Terrace - Suite D
* Shawnee KS 66216
* (913)268-3271
* (913)268-3445 (fax)
*
* AM1 - THE AM1 HAMILTONIAN TO BE USED
* 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
* GRADIENTS- ALL GRADIENTS TO BE PRINTED
* 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
** 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) 0.00000500 0.00000000 0.00000000
===========================================================================
OPTION "T.V.= 1" IS ON...
NOW TO LOCATE A STATIONARY POINT BY "LTRD"
===========================================================================
GRADIENT MINIMIZATION BY QUADRATIC & RELAXATION METHOD
24 OPTIMIZED VARIABLES, GRADIENT (COMPONENT) < 1.0D-01 CYCLES < 10
CYCLE 2 ENERGY 1.17143813D+02 RMS-G 8.35D-05 MAX-G 2.60D-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 3.27D+01 4.91D+01 9.42D+01 1.06D+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 3.61D+03
5.12D+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 5.68D-02
6.27D-02 6.21D-02
COORD -7.8285D-01 -9.6107D-01 -4.7141D-04 1.1632D+00 -9.6092D-01 -7.4366D-04
1.5297D+00 2.1259D-01 -1.6283D-04 -5.3679D-01 1.2513D+00 6.8486D-04
-1.1632D+00 2.3395D-01 2.2497D-04 -1.1828D+00 -1.9603D+00 -9.5323D-04
1.2971D+00 -2.0236D+00 -1.3347D-03 1.8145D+00 1.2382D+00 3.4968D-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 * -0.00003 * 3 2 1
5 N 1.25411 * 107.65273 * 0.00003 * 1 2 3
6 H 1.07630 * 111.82117 * -179.99998 * 1 2 3
7 H 1.07112 * 97.17552 * -179.99998 * 2 1 5
8 H 1.06440 * 178.17752 * -0.00012 * 3 2 1
TIME CONSUMPTION IN "LTRD": 0.20 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 OPTIMISED : GRADIENT NORM MINIMISED
SCF FIELD WAS ACHIEVED
AM1 CALCULATION
VERSION 9.00.1
May-16-2008
FINAL HEAT OF FORMATION = 117.143813 kcal
= 490.246857 kJ
ELECTRONIC ENERGY = -2752.950615 eV
CORE-CORE REPULSION = 1806.394729 eV
TOTAL ENERGY = -946.555885 eV
GRADIENT NORM = 0.000410
RMS GRADIENT NORM = 0.000084
UNSTABLE MODE(S) = 1 ( ACCURATE )
IONIZATION POTENTIAL = 9.738486 eV
MOLECULAR POINT GROUP = Cs 0.100000
NO. OF FILLED LEVELS = 13 (OCC = 2)
MOLECULAR WEIGHT = 69.063
SCF CALCULATIONS = 73
COMPUTATION TIME = 0.20 SECONDS
FINAL GEOMETRY AND DERIVATIVES
PARAMETER ATOM TYPE VALUE GRADIENT
1 1 C CARTESIAN x -0.782850 0.000031 kcal/angstrom
2 1 C CARTESIAN y -0.961074 -0.000065 kcal/angstrom
3 1 C CARTESIAN z -0.000471 0.000003 kcal/angstrom
4 2 C CARTESIAN x 1.163231 -0.000077 kcal/angstrom
5 2 C CARTESIAN y -0.960919 -0.000210 kcal/angstrom
6 2 C CARTESIAN z -0.000744 -0.000017 kcal/angstrom
7 3 C CARTESIAN x 1.529695 0.000065 kcal/angstrom
8 3 C CARTESIAN y 0.212591 0.000260 kcal/angstrom
9 3 C CARTESIAN z -0.000163 0.000017 kcal/angstrom
10 4 O CARTESIAN x -0.536790 -0.000012 kcal/angstrom
11 4 O CARTESIAN y 1.251337 -0.000051 kcal/angstrom
12 4 O CARTESIAN z 0.000685 -0.000011 kcal/angstrom
13 5 N CARTESIAN x -1.163249 -0.000002 kcal/angstrom
14 5 N CARTESIAN y 0.233949 0.000173 kcal/angstrom
15 5 N CARTESIAN z 0.000225 0.000008 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 -0.000000 kcal/angstrom
19 7 H CARTESIAN x 1.297109 0.000003 kcal/angstrom
20 7 H CARTESIAN y -2.023643 -0.000039 kcal/angstrom
21 7 H CARTESIAN z -0.001335 0.000001 kcal/angstrom
22 8 H CARTESIAN x 1.814505 0.000009 kcal/angstrom
23 8 H CARTESIAN y 1.238182 0.000008 kcal/angstrom
24 8 H CARTESIAN z 0.000350 -0.000001 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 * -0.00003 * 3 2 1
5 N 1.25411 * 107.65273 * 0.00003 * 1 2 3
6 H 1.07630 * 111.82117 * -179.99998 * 1 2 3
7 H 1.07112 * 97.17552 * -179.99998 * 2 1 5
8 H 1.06440 * 178.17752 * -0.00012 * 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 -0.78284975 -0.96107363 -0.00047141
2 C 1.16323066 -0.96091861 -0.00074366
3 C 1.52969546 0.21259108 -0.00016283
4 O -0.53679031 1.25133667 0.00068486
5 N -1.16324868 0.23394873 0.00022497
6 H -1.18284226 -1.96028597 -0.00095323
7 H 1.29710866 -2.02364344 -0.00133472
8 H 1.81450484 1.23818245 0.00034968
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 = 8.375D-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 * -0.00003 * 3 2 1
5 N 1.25411 * 107.65273 * 0.00003 * 1 2 3
6 H 1.07630 * 111.82117 * -179.99998 * 1 2 3
7 H 1.07112 * 97.17552 * -179.99998 * 2 1 5
8 H 1.06440 * 178.17752 * -0.00012 * 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: -682.199 -0.000 -0.000 -0.000 -0.000 0.000 0.000 204.543
ERROR 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.13
FREQ: 207.585 469.340 480.338 665.183 690.305 785.765 824.022 881.792
ERROR 0.14 0.21 0.07 0.26 0.07 0.10 0.23 0.34
FREQ: 932.275 1022.090 1620.475 2013.680 2044.823 3291.634 3355.977 3409.358
ERROR 0.46 0.22 0.03 0.05 0.03 0.09 0.09 0.11
ZERO POINT ENERGY: 32.73 kcal/mole, ERROR: 0.001
PERCENT OF IRC IN NORMAL MODES:
100% ( -682.2)
===> AND AFTER ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ: -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 204.543
ERROR 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.13
FREQ: 207.585 469.340 480.338 665.183 690.305 785.765 824.022 881.792
ERROR 0.14 0.21 0.07 0.26 0.07 0.10 0.23 0.34
FREQ: 932.275 1022.090 1620.475 2013.680 2044.823 3291.634 3355.977 3409.358
ERROR 0.45 0.22 0.03 0.05 0.03 0.09 0.09 0.11
ZERO POINT ENERGY: 32.73 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. 0.3629D+01 1336.03305 10.70819 7.04474
ROT. 0.6106D+05 888.30522 2.98089 24.87958
INT. 0.2216D+06 2224.33827 13.68908 31.92432
TRA. 0.5549D+27 1480.50870 4.96815 38.59464
TOT. 3704.84697 18.65723 70.51896
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= -0.12 +- 0.062
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= 1.17140743D+02 RMS-G= 3.4727D-01 AND LENGTH= 0.004000
START EXPONENTIAL PREDICTOR-CORRECTOR AT ITERATION 2
WITH ENERGY= 1.17140720D+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 * 101.76626 * 2 1
4 O 2.52367 * 104.03047 * -0.00002 * 3 2 1
5 N 1.19481 * 95.50527 * 0.00002 * 1 2 3
6 H 1.06619 * 108.01794 * -179.99998 * 1 2 3
7 H 1.06056 * 83.04113 * -179.99998 * 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 44.316 161.522
ERROR 0.00 0.00 0.00 0.00 0.00 0.00 1.20 0.39
FREQ: 276.766 365.080 390.493 508.726 638.499 771.915 796.835 818.353
ERROR 0.12 0.27 0.09 0.05 0.27 0.16 0.12 0.21
FREQ: 916.811 943.424 1619.186 2156.461 2356.144 3366.984 3413.421 3466.903
ERROR 0.35 0.20 0.03 0.08 0.02 0.14 0.14 0.20
ZERO POINT ENERGY: 32.89 kcal/mole, ERROR: 0.002
PERCENT OF IRC IN NORMAL MODES:
76% ( 276.8) 16% ( 365.1) 4% ( 161.5) 1% ( 771.9)
===> AND AFTER ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ: -0.000 -0.000 0.000 0.000 0.000 0.000 22.668 44.316
ERROR 0.00 0.00 0.00 0.00 0.00 0.00 0.01 1.20
FREQ: 168.877 351.854 390.493 507.143 638.499 766.819 796.835 817.955
ERROR 0.44 0.27 0.09 0.05 0.27 0.16 0.12 0.21
FREQ: 916.811 940.839 1619.186 2156.459 2356.135 3364.470 3413.387 3466.902
ERROR 0.35 0.18 0.03 0.08 0.02 0.14 0.14 0.20
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. 0.1626D+03 2338.63086 14.05649 17.96561
ROT. 0.7248D+05 888.30522 2.98089 25.22041
INT. 0.1179D+08 3226.93608 17.03738 43.18602
TRA. 0.5549D+27 1480.50870 4.96815 38.59464
TOT. 4707.44478 22.00553 81.78066
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 * 99.78260 * 2 1
4 O 2.84193 * 103.71316 * -0.00001 * 3 2 1
5 N 1.17046 * 84.53390 * 0.00002 * 1 2 3
6 H 1.06071 * 103.68163 * -179.99998 * 1 2 3
7 H 1.05981 * 81.29773 * -179.99998 * 2 1 5
8 H 1.06231 * 177.42646 * -0.00002 * 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 44.824 71.791
ERROR 0.00 0.00 0.00 0.00 0.00 0.00 0.84 0.72
FREQ: 107.193 165.390 309.371 339.164 654.516 661.048 795.456 805.366
ERROR 0.73 0.17 0.10 0.09 0.17 0.18 0.17 0.12
FREQ: 918.625 928.975 1589.185 2176.844 2542.543 3413.058 3418.558 3474.025
ERROR 0.19 0.35 0.03 0.09 0.02 0.10 0.11 0.20
ZERO POINT ENERGY: 32.03 kcal/mole, ERROR: 0.002
PERCENT OF IRC IN NORMAL MODES:
85% ( 165.4) 9% ( 107.2) 3% ( 918.6) 1% ( 339.2)
===> AND AFTER ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ: -0.000 -0.000 -0.000 0.000 0.000 0.000 16.256 44.824
ERROR 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.84
FREQ: 71.816 114.091 309.371 337.300 654.516 660.965 795.210 805.366
ERROR 0.77 0.67 0.10 0.08 0.17 0.15 0.17 0.12
FREQ: 904.565 928.975 1589.184 2176.843 2542.543 3413.017 3418.320 3474.025
ERROR 0.16 0.35 0.03 0.09 0.02 0.10 0.11 0.20
ZERO POINT ENERGY: 31.81 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. 0.1025D+04 2858.80735 15.26716 23.37079
ROT. 0.8809D+05 888.30522 2.98089 25.60809
INT. 0.9033D+08 3747.11257 18.24805 48.97888
TRA. 0.5549D+27 1480.50870 4.96815 38.59464
TOT. 5227.62127 23.21620 87.57352
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 * 91.95847 * 2 1
4 O 3.10837 * 109.08379 * -0.00001 * 3 2 1
5 N 1.16794 * 79.37495 * 0.00001 * 1 2 3
6 H 1.06025 * 99.31923 * -179.99999 * 1 2 3
7 H 1.06000 * 89.13595 * -179.99999 * 2 1 5
8 H 1.06248 * 178.22412 * -0.00002 * 3 2 1
MOMENTS OF INERTIA (CM-1): 7.76550D-02 1.05397D-01 2.95026D-01
===> BEFORE ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ: -47.948 -0.000 -0.000 -0.000 -0.000 0.000 0.000 37.885
ERROR 1.19 0.00 0.00 0.00 0.00 0.00 0.00 0.97
FREQ: 55.415 85.348 299.801 300.790 657.348 658.256 800.490 806.853
ERROR 0.35 0.18 0.08 0.08 0.13 0.14 0.13 0.12
FREQ: 923.825 930.996 1586.501 2179.616 2562.847 3414.498 3419.608 3472.334
ERROR 0.29 0.35 0.03 0.07 0.02 0.12 0.10 0.16
ZERO POINT ENERGY: 31.72 kcal/mole, ERROR: 0.002
PERCENT OF IRC IN NORMAL MODES:
67% ( 85.3) 14% ( -47.9) 8% ( 55.4) 6% ( 800.5) 3% ( 923.8)
===> AND AFTER ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ: -30.560 -0.000 -0.000 -0.000 0.000 0.000 0.000 8.667
ERROR 1.23 0.00 0.00 0.00 0.00 0.00 0.00 0.13
FREQ: 37.885 59.629 299.801 300.739 652.165 658.256 774.167 806.853
ERROR 0.97 0.41 0.08 0.05 0.13 0.14 0.11 0.12
FREQ: 912.822 930.996 1586.445 2179.614 2562.847 3412.091 3419.430 3472.218
ERROR 0.17 0.35 0.03 0.07 0.02 0.13 0.11 0.16
ZERO POINT ENERGY: 31.55 kcal/mole, ERROR: 0.002
TRANSVERSE MODE (CARTESIAN COORDS.) WITH FREQUENCY: -30.6 CM-1
0.0191 0.0025 -0.0000 -0.0955 0.0007 0.0000 0.1512 -0.0216 -0.0000 -0.1318
0.0377 0.0000 -0.0502 0.0197 0.0000 0.0883 -0.0126 -0.0000 -0.3184 0.0165
0.0001 0.3890 -0.0366 -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. 0.1164D+04 2489.06238 13.45805 22.38138
ROT. 0.1075D+06 888.30522 2.98089 26.00442
INT. 0.1251D+09 3377.36760 16.43894 48.38580
TRA. 0.5549D+27 1480.50870 4.96815 38.59464
TOT. 4857.87630 21.40709 86.98044
IRC LENGTH= 1.5925 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 * 76.63838 * 2 1
4 O 3.14577 * 124.48108 * -0.00001 * 3 2 1
5 N 1.16778 * 77.46721 * 0.00001 * 1 2 3
6 H 1.06060 * 100.94447 * -179.99999 * 1 2 3
7 H 1.06014 * 104.14358 * -179.99999 * 2 1 5
8 H 1.06349 * 178.43963 * -0.00002 * 3 2 1
MOMENTS OF INERTIA (CM-1): 7.00282D-02 9.08210D-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 46.662 52.796
ERROR 0.00 0.00 0.00 0.00 0.00 0.00 0.77 0.61
FREQ: 59.023 86.828 299.006 302.164 660.428 660.582 808.432 809.749
ERROR 0.29 0.16 0.08 0.07 0.13 0.13 0.12 0.12
FREQ: 933.237 934.419 1585.458 2179.195 2562.887 3407.226 3416.364 3469.078
ERROR 0.29 0.33 0.03 0.07 0.02 0.12 0.11 0.17
ZERO POINT ENERGY: 31.83 kcal/mole, ERROR: 0.002
PERCENT OF IRC IN NORMAL MODES:
43% ( 46.7) 35% ( 59.0) 17% ( 808.4) 2% ( 660.6) 1% ( 86.8)
===> AND AFTER ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ: -0.000 0.000 0.000 0.000 0.000 0.000 3.467 52.796
ERROR 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.61
FREQ: 53.869 86.371 299.006 302.153 647.584 660.428 739.528 809.749
ERROR 0.30 0.19 0.08 0.03 0.11 0.13 0.07 0.12
FREQ: 930.838 934.419 1585.362 2179.185 2562.887 3400.301 3416.293 3468.468
ERROR 0.09 0.33 0.03 0.07 0.02 0.13 0.11 0.17
ZERO POINT ENERGY: 31.63 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. 0.6856D+04 2965.91280 15.44696 27.50583
ROT. 0.1198D+06 888.30522 2.98089 26.21915
INT. 0.8213D+09 3854.21802 18.42785 53.72498
TRA. 0.5549D+27 1480.50870 4.96815 38.59464
TOT. 5334.72672 23.39600 92.31962
IRC LENGTH= 1.9862 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 4.12541 * 1
3 C 1.19582 * 63.29412 * 2 1
4 O 3.17624 * 138.72293 * -0.00000 * 3 2 1
5 N 1.16759 * 73.89227 * 0.00000 * 1 2 3
6 H 1.06084 * 105.12023 * -180.00000 * 1 2 3
7 H 1.06019 * 117.17017 * -180.00000 * 2 1 5
8 H 1.06438 * 179.32155 * -0.00002 * 3 2 1
MOMENTS OF INERTIA (CM-1): 6.35519D-02 7.90712D-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 39.080 59.170
ERROR 0.00 0.00 0.00 0.00 0.00 0.00 0.75 0.51
FREQ: 66.053 143.491 298.019 302.117 661.525 662.056 811.544 819.121
ERROR 0.23 0.11 0.08 0.07 0.14 0.13 0.11 0.11
FREQ: 936.129 952.538 1584.366 2178.627 2563.063 3398.743 3414.075 3466.597
ERROR 0.32 0.29 0.03 0.08 0.02 0.15 0.13 0.17
ZERO POINT ENERGY: 31.95 kcal/mole, ERROR: 0.002
PERCENT OF IRC IN NORMAL MODES:
80% ( 39.1) 6% ( 819.1) 6% ( 66.1) 5% ( 662.1) 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 1.180 59.170
ERROR 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.51
FREQ: 64.568 142.686 298.019 302.106 643.359 661.525 794.447 811.544
ERROR 0.23 0.12 0.08 0.04 0.12 0.14 0.09 0.11
FREQ: 936.129 948.837 1584.191 2178.626 2562.987 3388.769 3413.373 3465.601
ERROR 0.32 0.11 0.03 0.08 0.02 0.15 0.13 0.18
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. 0.1056D+05 2869.37879 15.27663 28.04124
ROT. 0.1310D+06 888.30522 2.98089 26.39665
INT. 0.1384D+10 3757.68401 18.25752 54.43789
TRA. 0.5549D+27 1480.50870 4.96815 38.59464
TOT. 5238.19271 23.22567 93.03253
IRC LENGTH= 2.3801 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 4.57309 * 1
3 C 1.19581 * 54.73739 * 2 1
4 O 3.23024 * 147.06828 * -0.00000 * 3 2 1
5 N 1.16755 * 67.82895 * 0.00000 * 1 2 3
6 H 1.06097 * 111.59492 * -180.00000 * 1 2 3
7 H 1.06015 * 125.58282 * -180.00000 * 2 1 5
8 H 1.06462 * 179.62874 * -0.00001 * 3 2 1
MOMENTS OF INERTIA (CM-1): 5.72498D-02 6.85643D-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 26.627 63.042
ERROR 0.00 0.00 0.00 0.00 0.00 0.00 1.11 0.47
FREQ: 68.453 143.189 297.463 301.083 661.979 662.743 812.051 819.883
ERROR 0.21 0.13 0.08 0.07 0.14 0.13 0.11 0.10
FREQ: 936.835 954.069 1584.209 2178.616 2563.188 3396.086 3413.187 3466.600
ERROR 0.31 0.28 0.03 0.08 0.02 0.14 0.12 0.18
ZERO POINT ENERGY: 31.94 kcal/mole, ERROR: 0.002
PERCENT OF IRC IN NORMAL MODES:
87% ( 26.6) 7% ( 662.7) 4% ( 819.9)
===> AND AFTER ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ: -0.000 0.000 0.000 0.000 0.000 0.000 1.088 63.042
ERROR 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.47
FREQ: 68.447 142.515 297.463 301.066 637.572 661.979 804.602 812.051
ERROR 0.20 0.13 0.08 0.04 0.13 0.14 0.09 0.11
FREQ: 936.835 950.810 1583.436 2178.610 2562.974 3387.674 3411.533 3465.610
ERROR 0.31 0.10 0.03 0.08 0.02 0.15 0.13 0.18
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. 0.1035D+05 2860.42448 15.26625 27.97123
ROT. 0.1432D+06 888.30522 2.98089 26.57354
INT. 0.1483D+10 3748.72970 18.24714 54.54477
TRA. 0.5549D+27 1480.50870 4.96815 38.59464
TOT. 5229.23840 23.21529 93.13941
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 OPTIMISED : GRADIENT NORM MINIMISED
SCF FIELD WAS ACHIEVED
AM1 CALCULATION
VERSION 9.00.1
May-16-2008
FINAL HEAT OF FORMATION = 93.829437 kcal 
= 392.676194 kJ
ELECTRONIC ENERGY = -2503.664772 eV
CORE-CORE REPULSION = 1556.097899 eV
TOTAL ENERGY = -947.566872 eV
GRADIENT NORM = 0.490141
RMS GRADIENT NORM = 0.100050
UNSTABLE MODE(S) = 0 ( ESTIMATE )
IONIZATION POTENTIAL = 10.637502 eV
MOLECULAR POINT GROUP = Cs 0.100000
NO. OF FILLED LEVELS = 13 (OCC = 2)
MOLECULAR WEIGHT = 69.063
SCF CALCULATIONS = 1497
COMPUTATION TIME = 4.31 SECONDS
FINAL GEOMETRY AND DERIVATIVES
PARAMETER ATOM TYPE VALUE GRADIENT
1 1 C CARTESIAN x -2.050124 0.294512 kcal/angstrom
2 1 C CARTESIAN y -0.711476 -0.102538 kcal/angstrom
3 1 C CARTESIAN z -0.000160 -0.000096 kcal/angstrom
4 2 C CARTESIAN x 2.715530 -0.281015 kcal/angstrom
5 2 C CARTESIAN y -1.078309 -0.060983 kcal/angstrom
6 2 C CARTESIAN z -0.001024 0.000006 kcal/angstrom
7 3 C CARTESIAN x 2.038822 -0.110083 kcal/angstrom
8 3 C CARTESIAN y -0.092396 0.061407 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 1.326090 0.124278 kcal/angstrom
12 4 O CARTESIAN z 0.000773 0.000075 kcal/angstrom
13 5 N CARTESIAN x -1.468415 0.149111 kcal/angstrom
14 5 N CARTESIAN y 0.300828 -0.005522 kcal/angstrom
15 5 N CARTESIAN z 0.000304 -0.000024 kcal/angstrom
16 6 H CARTESIAN x -2.571325 0.037649 kcal/angstrom
17 6 H CARTESIAN y -1.635654 -0.016468 kcal/angstrom
18 6 H CARTESIAN z -0.000585 -0.000014 kcal/angstrom
19 7 H CARTESIAN x 3.319668 -0.035667 kcal/angstrom
20 7 H CARTESIAN y -1.949451 -0.014759 kcal/angstrom
21 7 H CARTESIAN z -0.001577 -0.000003 kcal/angstrom
22 8 H CARTESIAN x 1.431766 0.002943 kcal/angstrom
23 8 H CARTESIAN y 0.782302 0.014585 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 * 51.13355 * 2 1
4 O 3.24673 * 150.37090 * -0.00000 * 3 2 1
5 N 1.16754 * 64.51828 * 0.00000 * 1 2 3
6 H 1.06102 * 115.01967 * -180.00000 * 1 2 3
7 H 1.06013 * 129.14298 * -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 -22.49254 -20.44382 -18.67935 -17.77714 -17.76980
-15.20402 -11.34777 -11.33873 -10.63991 -10.63750 1.03938 1.04113 1.15559
2.19873 2.20864 3.80774 4.07830 5.35279 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 -2.05012406 -0.71147618 -0.00015995
2 C 2.71553033 -1.07830926 -0.00102371
3 C 2.03882160 -0.09239585 -0.00039841
4 O -0.88164745 1.32609025 0.00077344
5 N -1.46841458 0.30082795 0.00030361
6 H -2.57132462 -1.63565445 -0.00058453
7 H 3.31966830 -1.94945118 -0.00157709
8 H 1.43176586 0.78230192 0.00015730
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 * -0.00003 * 3 2 1
5 N 1.25411 * 107.65273 * 0.00003 * 1 2 3
6 H 1.07630 * 111.82117 * -179.99998 * 1 2 3
7 H 1.07112 * 97.17552 * -179.99998 * 2 1 5
8 H 1.06440 * 178.17752 * -0.00012 * 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: -682.199 -0.000 -0.000 -0.000 -0.000 0.000 0.000 204.543
ERROR 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.13
FREQ: 207.585 469.340 480.338 665.183 690.305 785.765 824.022 881.792
ERROR 0.14 0.21 0.07 0.26 0.07 0.10 0.23 0.34
FREQ: 932.275 1022.090 1620.475 2013.680 2044.823 3291.634 3355.977 3409.358
ERROR 0.46 0.22 0.03 0.05 0.03 0.09 0.09 0.11
ZERO POINT ENERGY: 32.73 kcal/mole, ERROR: 0.001
PERCENT OF IRC IN NORMAL MODES:
100% ( -682.2)
===> AND AFTER ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ: -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 204.543
ERROR 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.13
FREQ: 207.585 469.340 480.338 665.183 690.305 785.765 824.022 881.792
ERROR 0.14 0.21 0.07 0.26 0.07 0.10 0.23 0.34
FREQ: 932.275 1022.090 1620.475 2013.680 2044.823 3291.634 3355.977 3409.358
ERROR 0.45 0.22 0.03 0.05 0.03 0.09 0.09 0.11
ZERO POINT ENERGY: 32.73 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. 0.3629D+01 1336.03305 10.70819 7.04474
ROT. 0.6106D+05 888.30522 2.98089 24.87958
INT. 0.2216D+06 2224.33827 13.68908 31.92432
TRA. 0.5549D+27 1480.50870 4.96815 38.59464
TOT. 3704.84697 18.65723 70.51896
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= 0.12 +- 0.062
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= 1.17140707D+02 RMS-G= 3.5310D-01 AND LENGTH= 0.004000
START EXPONENTIAL PREDICTOR-CORRECTOR AT ITERATION 2
WITH ENERGY= 1.17140683D+02 RMS-G= 3.5448D-01 AND LENGTH= 0.004016
IRC LENGTH= 0.3996 ANGSTROMS. ENERGY= 89.2693 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 * 112.31692 * 2 1
4 O 2.05461 * 95.28783 * -0.00001 * 3 2 1
5 N 1.32888 * 115.90577 * 0.00001 * 1 2 3
6 H 1.09154 * 121.24038 * -179.99999 * 1 2 3
7 H 1.09513 * 116.53656 * -179.99999 * 2 1 5
8 H 1.06538 * 169.20126 * 179.99998 * 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: -410.735 -0.000 -0.000 -0.000 0.000 0.000 0.000 422.854
ERROR 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.17
FREQ: 524.918 712.712 735.434 820.635 821.944 940.658 941.743 1085.238
ERROR 0.10 0.09 0.10 0.15 0.28 0.11 0.04 0.30
FREQ: 1132.732 1205.048 1608.996 1719.364 1804.193 3209.484 3229.713 3372.111
ERROR 0.06 0.12 0.02 0.02 0.02 0.08 0.08 0.05
ZERO POINT ENERGY: 34.71 kcal/mole, ERROR: 0.001
PERCENT OF IRC IN NORMAL MODES:
89% ( -410.7) 4% ( 1132.7) 4% ( 1085.2) 1% ( 1205.0)
===> AND AFTER ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ: -40.628 -0.000 -0.000 0.000 0.000 0.000 0.000 422.854
ERROR 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.17
FREQ: 524.918 709.135 735.434 820.635 821.843 940.658 941.743 1048.391
ERROR 0.10 0.08 0.10 0.15 0.29 0.11 0.04 0.16
FREQ: 1117.550 1200.400 1608.291 1718.999 1804.146 3205.304 3229.581 3372.076
ERROR 0.13 0.13 0.02 0.02 0.02 0.07 0.08 0.05
ZERO POINT ENERGY: 34.62 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+01 637.04832 7.21756 2.85020
ROT. 0.5113D+05 888.30522 2.98089 24.52683
INT. 0.7317D+05 1525.35354 10.19845 27.37704
TRA. 0.5549D+27 1480.50870 4.96815 38.59464
TOT. 3005.86224 15.16660 65.97168
IRC LENGTH= 0.8035 ANGSTROMS. ENERGY= 50.0473 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 * 105.23184 * 2 1
4 O 1.55725 * 104.98902 * -0.00001 * 3 2 1
5 N 1.33497 * 111.69043 * 0.00000 * 1 2 3
6 H 1.09093 * 125.08259 * -179.99999 * 1 2 3
7 H 1.08686 * 123.11937 * -180.00000 * 2 1 5
8 H 1.07871 * 142.82538 * 179.99999 * 3 2 1
MOMENTS OF INERTIA (CM-1): 1.53501D-01 2.90161D-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 0.000 540.886 588.629
ERROR 0.00 0.00 0.00 0.00 0.00 0.00 0.23 0.04
FREQ: 588.998 846.725 872.537 901.225 958.758 969.206 1075.930 1112.664
ERROR 0.11 0.10 0.12 0.04 0.11 0.04 0.26 0.30
FREQ: 1213.120 1341.043 1472.530 1664.010 1737.452 3237.979 3275.321 3310.269
ERROR 0.09 0.03 0.02 0.02 0.02 0.06 0.09 0.06
ZERO POINT ENERGY: 36.74 kcal/mole, ERROR: 0.001
PERCENT OF IRC IN NORMAL MODES:
94% ( 588.6) 1% ( 0.0) 1% ( 969.2)
===> AND AFTER ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ: -0.000 -0.000 -0.000 -0.000 0.000 0.000 81.615 540.886
ERROR 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.23
FREQ: 588.998 846.725 872.537 899.052 958.758 965.368 1074.579 1110.637
ERROR 0.11 0.10 0.12 0.04 0.11 0.05 0.25 0.30
FREQ: 1210.275 1340.685 1472.348 1664.007 1737.405 3236.340 3274.805 3306.271
ERROR 0.08 0.03 0.02 0.02 0.01 0.05 0.09 0.05
ZERO POINT ENERGY: 35.99 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. 0.3814D+01 930.37962 7.68718 5.78226
ROT. 0.4386D+05 888.30522 2.98089 24.22212
INT. 0.1673D+06 1818.68484 10.66807 30.00438
TRA. 0.5549D+27 1480.50870 4.96815 38.59464
TOT. 3299.19354 15.63622 68.59902
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 OPTIMISED : GRADIENT NORM MINIMISED
SCF FIELD WAS ACHIEVED
AM1 CALCULATION
VERSION 9.00.1
May-16-2008
FINAL HEAT OF FORMATION = 42.928413 kcal 
= 179.655407 kJ
ELECTRONIC ENERGY = -2882.568958 eV
CORE-CORE REPULSION = 1932.794851 eV
TOTAL ENERGY = -949.774106 eV
GRADIENT NORM = 0.440379
RMS GRADIENT NORM = 0.089892
UNSTABLE MODE(S) = 1 ( ESTIMATE )
IONIZATION POTENTIAL = 10.466221 eV
MOLECULAR POINT GROUP = Cs 0.100000
NO. OF FILLED LEVELS = 13 (OCC = 2)
MOLECULAR WEIGHT = 69.063
SCF CALCULATIONS = 1850
COMPUTATION TIME = 5.41 SECONDS
FINAL GEOMETRY AND DERIVATIVES
PARAMETER ATOM TYPE VALUE GRADIENT
1 1 C CARTESIAN x -0.597982 0.066312 kcal/angstrom
2 1 C CARTESIAN y -1.024995 0.207602 kcal/angstrom
3 1 C CARTESIAN z -0.000532 0.000103 kcal/angstrom
4 2 C CARTESIAN x 0.859733 0.182747 kcal/angstrom
5 2 C CARTESIAN y -0.910673 -0.055080 kcal/angstrom
6 2 C CARTESIAN z -0.000674 -0.000056 kcal/angstrom
7 3 C CARTESIAN x 1.087477 0.103724 kcal/angstrom
8 3 C CARTESIAN y 0.448956 -0.107984 kcal/angstrom
9 3 C CARTESIAN z 0.000026 -0.000071 kcal/angstrom
10 4 O CARTESIAN x -0.164750 -0.120647 kcal/angstrom
11 4 O CARTESIAN y 1.098636 -0.107816 kcal/angstrom
12 4 O CARTESIAN z 0.000551 -0.000042 kcal/angstrom
13 5 N CARTESIAN x -1.135988 -0.229435 kcal/angstrom
14 5 N CARTESIAN y 0.204315 0.078947 kcal/angstrom
15 5 N CARTESIAN z 0.000205 0.000075 kcal/angstrom
16 6 H CARTESIAN x -1.187750 0.025551 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 -0.019170 kcal/angstrom
20 7 H CARTESIAN y -1.730982 -0.034766 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 -0.59798245 -1.02499519 -0.00053177
2 C 0.85973317 -0.91067333 -0.00067401
3 C 1.08747749 0.44895610 0.00002604
4 O -0.16474982 1.09863598 0.00055080
5 N -1.13598845 0.20431490 0.00020517
6 H -1.18774973 -1.94248128 -0.00094319
7 H 1.56827495 -1.73098156 -0.00121464
8 H 1.94719618 1.10975472 0.00026157
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
FULL COMPUTATION TIME : 5.75 SECONDS
Process Info: 5.7u 0.2s 0:06 99%
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The first stage of T.V.=1 is to optimize the input geometry to a transition state using LTRD. |
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The heat of formation and other properties of the transition state. |
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The geometry of the transition state. |
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The second stage of T.V.=1 is to follow the 1st eigenvector of the transition state in the positive direction. |
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The information listed here describes the algorithms and criteria that will be used in the calculation. |
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The final geometry in the positive direction. Distance along intrinsic reaction coordinate is 2.3801 Å. |
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Vibrational frequencies for the final geometry in the positive direction. |
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Thermodynamic properties for the final geometry in the positive direction. As requested, properties are only given at temperature 298 K. |
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The final properties and geometry from following the 1st eigenvector of the transition state in the positive direction. This geometry is reaction product, fulminic Acid + ethyne. |
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The third stage of T.V.=1 is to follow the 1st eigenvector of the transition state in the negative direction. |
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The final geometry in the negative direction. Distance along intrinsic reaction coordinate is 0.8035 Å. |
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Vibrational frequencies for the final geometry in the negative direction. |
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Thermodynamic properties for the final geometry in the negative direction. As requested, properties are only given at temperature 298 K. |
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The final properties and geometry from following the 1st eigenvector of the transition state in the negative direction. This geometry is reactants, isoxazole. |
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Copyright © 1992-2009 Semichem, Inc. All rights reserved. |
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| Chapter 21. Two-Dimensional Grid Search |  |
Chapter 23. PATH Calculation with Transition Vector |